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 3hud_1_B DATA FIRST_RESID 1 DATA SEQUENCE STAGKVIKCK AAVLWEVKKP FSIEDVEVAP PKAYEVRIKM VAVGICRTDD DATA SEQUENCE HVVSGNLVTP LPVILGHEAA GIVESVGEGV TTVKPGDKVI PLFTPQCGKC DATA SEQUENCE RVCKNPESNY CLKNDLGNPR GTLQDGTRRF TCRGKPIHHF LGTSTFSQYT DATA SEQUENCE VVDENAVAKI DAASPLEKVC LIGCGFSTGY GSAVNVAKVT PGSTCAVFGL DATA SEQUENCE GGVGLSAVMG CKAAGAARII AVDINKDKFA KAKELGATEC INPQDYKKPI DATA SEQUENCE QEVLKEMTDG GVDFSFEVIG RLDTMMASLL CCHEACGTSV IVGVPPASQN DATA SEQUENCE LSINPMLLLT GRTWKGAVYG GFKSKEGIPK LVADFMAKKF SLDALITHVL DATA SEQUENCE PFEKINEGFD LLHSGKSIRT VLTF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.603 174.600 0.005 0.000 1.055 1 S CA 0.000 58.205 58.200 0.009 0.000 1.107 1 S CB 0.000 63.203 63.200 0.005 0.000 0.593 2 T N -0.193 114.367 114.554 0.010 0.000 2.925 2 T HA 0.528 4.877 4.350 -0.001 0.000 0.245 2 T C 1.187 175.864 174.700 -0.039 0.000 1.025 2 T CA 0.671 62.765 62.100 -0.009 0.000 1.149 2 T CB -0.808 68.090 68.868 0.050 0.000 0.866 2 T HN 1.292 nan 8.240 nan 0.000 0.437 3 A N 0.801 123.616 122.820 -0.007 0.000 2.429 3 A HA 0.550 4.869 4.320 -0.001 0.000 0.242 3 A C 1.641 179.215 177.584 -0.016 0.000 1.088 3 A CA 0.433 52.465 52.037 -0.008 0.000 0.784 3 A CB -0.754 18.253 19.000 0.012 0.000 1.038 3 A HN 1.267 nan 8.150 nan 0.000 0.501 4 G N -0.272 108.517 108.800 -0.017 0.000 3.131 4 G HA2 -0.056 3.903 3.960 -0.001 0.000 0.198 4 G HA3 -0.056 3.903 3.960 -0.001 0.000 0.198 4 G C 0.306 175.191 174.900 -0.025 0.000 1.435 4 G CA 0.437 45.527 45.100 -0.018 0.000 1.016 4 G HN 0.832 nan 8.290 nan 0.000 0.499 5 K N -0.381 119.999 120.400 -0.033 0.000 2.305 5 K HA 0.612 4.931 4.320 -0.001 0.000 0.268 5 K C 0.138 176.708 176.600 -0.051 0.000 1.034 5 K CA -0.356 55.909 56.287 -0.036 0.000 0.879 5 K CB 1.461 33.943 32.500 -0.029 0.000 1.506 5 K HN 0.431 nan 8.250 nan 0.000 0.425 6 V N 3.044 122.930 119.914 -0.047 0.000 2.621 6 V HA -0.107 4.012 4.120 -0.001 0.000 0.300 6 V C 0.688 176.741 176.094 -0.069 0.000 1.031 6 V CA 0.800 63.069 62.300 -0.052 0.000 1.210 6 V CB -0.827 30.977 31.823 -0.032 0.000 0.864 6 V HN 0.374 nan 8.190 nan 0.000 0.477 7 I N 5.568 126.076 120.570 -0.104 0.000 2.385 7 I HA 0.385 4.554 4.170 -0.001 0.000 0.294 7 I C 0.357 176.422 176.117 -0.088 0.000 0.988 7 I CA -0.445 60.755 61.300 -0.166 0.000 1.265 7 I CB 1.329 39.095 38.000 -0.390 0.000 1.388 7 I HN 0.552 nan 8.210 nan 0.000 0.480 8 K N 6.500 126.862 120.400 -0.062 0.000 2.389 8 K HA 0.517 4.836 4.320 -0.001 0.000 0.261 8 K C -0.980 175.637 176.600 0.028 0.000 1.014 8 K CA -0.397 55.893 56.287 0.006 0.000 0.920 8 K CB 1.046 33.556 32.500 0.017 0.000 1.149 8 K HN 0.892 nan 8.250 nan 0.000 0.444 9 C N 0.886 120.237 119.300 0.084 0.000 3.321 9 C HA 0.633 5.092 4.460 -0.001 0.000 0.363 9 C C -1.159 173.942 174.990 0.186 0.000 1.705 9 C CA -1.270 57.838 59.018 0.150 0.000 1.298 9 C CB 1.206 29.082 27.740 0.227 0.000 2.086 9 C HN 0.522 nan 8.230 nan 0.000 0.438 10 K N 1.045 121.592 120.400 0.245 0.000 2.118 10 K HA 0.830 5.149 4.320 -0.001 0.000 0.267 10 K C -0.185 176.624 176.600 0.349 0.000 0.991 10 K CA 0.219 56.664 56.287 0.263 0.000 0.916 10 K CB 1.487 34.148 32.500 0.269 0.000 1.041 10 K HN 1.243 nan 8.250 nan 0.000 0.455 11 A N 0.265 123.260 122.820 0.291 0.000 2.609 11 A HA 0.660 4.979 4.320 -0.001 0.000 0.291 11 A C -1.351 176.377 177.584 0.240 0.000 1.096 11 A CA -0.639 51.586 52.037 0.312 0.000 0.684 11 A CB 1.479 20.545 19.000 0.109 0.000 1.282 11 A HN 0.577 nan 8.150 nan 0.000 0.412 12 A N 1.063 124.037 122.820 0.257 0.000 3.015 12 A HA 0.528 4.847 4.320 -0.001 0.000 0.293 12 A C -0.103 177.607 177.584 0.210 0.000 1.572 12 A CA -0.232 51.912 52.037 0.179 0.000 1.274 12 A CB -1.168 17.881 19.000 0.082 0.000 1.156 12 A HN 1.273 nan 8.150 nan 0.000 0.562 13 V N 3.343 123.311 119.914 0.090 0.000 2.439 13 V HA 0.090 4.209 4.120 -0.001 0.000 0.271 13 V C 0.462 176.449 176.094 -0.179 0.000 1.040 13 V CA -0.325 61.885 62.300 -0.151 0.000 1.002 13 V CB 0.898 32.491 31.823 -0.382 0.000 1.000 13 V HN 0.674 nan 8.190 nan 0.000 0.477 14 L N 6.283 127.357 121.223 -0.249 0.000 2.288 14 L HA 0.326 4.666 4.340 -0.001 0.000 0.283 14 L C 0.096 176.808 176.870 -0.264 0.000 1.072 14 L CA 0.161 54.816 54.840 -0.308 0.000 0.862 14 L CB 0.675 42.494 42.059 -0.400 0.000 1.245 14 L HN 0.841 nan 8.230 nan 0.000 0.432 15 W N 2.840 124.088 121.300 -0.086 0.000 2.737 15 W HA 0.162 4.821 4.660 -0.001 0.000 0.262 15 W C 1.100 177.584 176.519 -0.057 0.000 1.282 15 W CA -0.130 57.188 57.345 -0.046 0.000 1.386 15 W CB 0.543 29.985 29.460 -0.030 0.000 1.099 15 W HN 0.483 nan 8.180 nan 0.000 0.621 16 E N -0.563 119.692 120.200 0.090 0.000 2.449 16 E HA 0.272 4.621 4.350 -0.001 0.000 0.278 16 E C -0.614 175.950 176.600 -0.061 0.000 0.992 16 E CA -0.680 55.735 56.400 0.025 0.000 0.807 16 E CB 1.994 31.717 29.700 0.038 0.000 1.350 16 E HN -0.312 nan 8.360 nan 0.000 0.462 17 V N 2.653 122.532 119.914 -0.057 0.000 3.032 17 V HA -0.036 4.084 4.120 -0.001 0.000 0.307 17 V C 0.831 176.867 176.094 -0.098 0.000 1.097 17 V CA 0.438 62.689 62.300 -0.083 0.000 1.191 17 V CB 0.137 31.927 31.823 -0.054 0.000 0.964 17 V HN 0.892 nan 8.190 nan 0.000 0.494 18 K N -0.623 119.704 120.400 -0.122 0.000 2.905 18 K HA -0.223 4.096 4.320 -0.001 0.000 0.256 18 K C 0.213 176.744 176.600 -0.116 0.000 1.008 18 K CA 0.903 57.121 56.287 -0.115 0.000 0.752 18 K CB -0.828 31.627 32.500 -0.075 0.000 1.216 18 K HN 0.615 nan 8.250 nan 0.000 0.479 19 K N 0.474 120.783 120.400 -0.152 0.000 2.098 19 K HA 0.347 4.666 4.320 -0.001 0.000 0.257 19 K C -2.177 174.324 176.600 -0.166 0.000 0.999 19 K CA -2.064 54.151 56.287 -0.121 0.000 0.924 19 K CB 0.336 32.783 32.500 -0.088 0.000 1.028 19 K HN -0.178 nan 8.250 nan 0.000 0.466 20 P HA 0.140 nan 4.420 nan 0.000 0.272 20 P C -0.645 176.652 177.300 -0.005 0.000 1.230 20 P CA -0.095 63.010 63.100 0.008 0.000 0.788 20 P CB 0.286 32.016 31.700 0.050 0.000 0.949 21 F N -0.056 119.867 119.950 -0.045 0.000 2.396 21 F HA 0.281 4.807 4.527 -0.001 0.000 0.343 21 F C 1.251 177.049 175.800 -0.004 0.000 1.104 21 F CA -0.271 57.707 58.000 -0.037 0.000 1.161 21 F CB 0.254 39.204 39.000 -0.084 0.000 1.146 21 F HN 0.169 nan 8.300 nan 0.000 0.522 22 S N 2.266 118.104 115.700 0.229 0.000 2.646 22 S HA 0.780 5.250 4.470 -0.001 0.000 0.276 22 S C -0.673 174.010 174.600 0.138 0.000 1.222 22 S CA -0.741 57.570 58.200 0.186 0.000 1.014 22 S CB 1.313 64.683 63.200 0.284 0.000 0.991 22 S HN 0.352 nan 8.310 nan 0.000 0.533 23 I N 1.585 122.197 120.570 0.070 0.000 2.464 23 I HA 0.425 4.595 4.170 -0.001 0.000 0.277 23 I C 0.294 176.455 176.117 0.073 0.000 1.040 23 I CA -0.118 61.195 61.300 0.021 0.000 1.153 23 I CB 0.816 38.740 38.000 -0.126 0.000 1.274 23 I HN 0.694 nan 8.210 nan 0.000 0.469 24 E N 3.132 123.412 120.200 0.134 0.000 2.568 24 E HA 0.524 4.873 4.350 -0.001 0.000 0.242 24 E C -1.051 175.634 176.600 0.141 0.000 0.945 24 E CA -0.987 55.507 56.400 0.156 0.000 0.918 24 E CB 1.134 30.989 29.700 0.258 0.000 1.386 24 E HN 0.336 nan 8.360 nan 0.000 0.426 25 D N 0.837 121.321 120.400 0.140 0.000 2.256 25 D HA 0.325 4.964 4.640 -0.001 0.000 0.240 25 D C -0.786 175.593 176.300 0.133 0.000 1.062 25 D CA -0.315 53.761 54.000 0.126 0.000 0.832 25 D CB 1.708 42.568 40.800 0.100 0.000 1.135 25 D HN 0.220 nan 8.370 nan 0.000 0.484 26 V N -0.616 119.378 119.914 0.133 0.000 3.113 26 V HA 0.775 4.895 4.120 -0.001 0.000 0.316 26 V C -0.567 175.608 176.094 0.135 0.000 1.125 26 V CA -0.954 61.429 62.300 0.139 0.000 1.026 26 V CB 2.133 34.042 31.823 0.143 0.000 1.080 26 V HN 0.268 nan 8.190 nan 0.000 0.444 27 E N 0.725 121.008 120.200 0.137 0.000 2.187 27 E HA 0.669 5.019 4.350 -0.001 0.000 0.268 27 E C -1.211 175.453 176.600 0.106 0.000 0.896 27 E CA -0.542 55.912 56.400 0.090 0.000 0.766 27 E CB 2.174 31.905 29.700 0.052 0.000 1.142 27 E HN 0.625 nan 8.360 nan 0.000 0.408 28 V N 2.770 122.719 119.914 0.059 0.000 2.275 28 V HA 0.500 4.620 4.120 -0.001 0.000 0.272 28 V C 0.045 176.094 176.094 -0.074 0.000 1.028 28 V CA -0.877 61.420 62.300 -0.004 0.000 0.810 28 V CB 0.898 32.778 31.823 0.095 0.000 1.043 28 V HN 0.838 nan 8.190 nan 0.000 0.453 29 A N 8.459 131.209 122.820 -0.116 0.000 2.498 29 A HA 0.528 4.847 4.320 -0.001 0.000 0.239 29 A C -1.875 175.658 177.584 -0.084 0.000 1.068 29 A CA -0.872 51.112 52.037 -0.090 0.000 0.766 29 A CB -0.114 18.831 19.000 -0.091 0.000 1.003 29 A HN 0.605 nan 8.150 nan 0.000 0.497 30 P HA 0.150 nan 4.420 nan 0.000 0.269 30 P C -2.639 174.636 177.300 -0.041 0.000 1.209 30 P CA -1.052 62.023 63.100 -0.042 0.000 0.776 30 P CB -0.173 31.506 31.700 -0.035 0.000 0.876 31 P HA 0.056 nan 4.420 nan 0.000 0.263 31 P C 0.185 177.463 177.300 -0.036 0.000 1.195 31 P CA 0.462 63.549 63.100 -0.022 0.000 0.762 31 P CB 0.840 32.540 31.700 0.000 0.000 0.799 32 K N 2.277 122.647 120.400 -0.050 0.000 2.948 32 K HA 0.404 4.723 4.320 -0.001 0.000 0.323 32 K C 0.674 177.199 176.600 -0.125 0.000 1.015 32 K CA -0.576 55.662 56.287 -0.081 0.000 1.117 32 K CB -0.097 32.353 32.500 -0.084 0.000 1.264 32 K HN 0.491 nan 8.250 nan 0.000 0.486 33 A N 0.943 123.628 122.820 -0.224 0.000 2.491 33 A HA 0.113 4.432 4.320 -0.001 0.000 0.261 33 A C -0.810 176.527 177.584 -0.411 0.000 1.101 33 A CA 0.083 51.832 52.037 -0.480 0.000 0.772 33 A CB -0.918 17.657 19.000 -0.708 0.000 1.043 33 A HN 0.671 nan 8.150 nan 0.000 0.501 34 Y N -0.625 119.667 120.300 -0.013 0.000 3.929 34 Y HA -0.207 4.343 4.550 -0.001 0.000 0.225 34 Y C 0.412 176.303 175.900 -0.015 0.000 1.200 34 Y CA 0.888 58.979 58.100 -0.014 0.000 1.791 34 Y CB -2.614 35.836 38.460 -0.017 0.000 1.561 34 Y HN 0.816 nan 8.280 nan 0.000 0.657 35 E N -0.862 119.383 120.200 0.075 0.000 2.281 35 E HA 0.822 5.171 4.350 -0.001 0.000 0.257 35 E C -0.525 176.100 176.600 0.042 0.000 0.971 35 E CA -1.251 55.177 56.400 0.047 0.000 0.839 35 E CB 2.724 32.431 29.700 0.011 0.000 1.238 35 E HN -0.056 nan 8.360 nan 0.000 0.412 36 V N 1.106 121.043 119.914 0.037 0.000 2.876 36 V HA 0.395 4.514 4.120 -0.001 0.000 0.312 36 V C -0.619 175.500 176.094 0.042 0.000 1.085 36 V CA -0.727 61.594 62.300 0.036 0.000 0.945 36 V CB 2.163 34.005 31.823 0.031 0.000 1.017 36 V HN 0.474 nan 8.190 nan 0.000 0.428 37 R N 3.930 124.458 120.500 0.048 0.000 2.388 37 R HA 0.625 4.964 4.340 -0.001 0.000 0.314 37 R C -1.273 175.071 176.300 0.074 0.000 0.959 37 R CA -0.359 55.786 56.100 0.075 0.000 0.851 37 R CB 1.270 31.619 30.300 0.081 0.000 1.168 37 R HN 0.690 nan 8.270 nan 0.000 0.472 38 I N 1.531 122.132 120.570 0.051 0.000 2.607 38 I HA 0.439 4.609 4.170 -0.001 0.000 0.305 38 I C 0.162 176.219 176.117 -0.099 0.000 0.995 38 I CA -0.905 60.383 61.300 -0.021 0.000 1.148 38 I CB 1.609 39.578 38.000 -0.052 0.000 1.323 38 I HN 0.182 nan 8.210 nan 0.000 0.461 39 K N 3.817 124.068 120.400 -0.247 0.000 2.185 39 K HA 0.526 4.845 4.320 -0.001 0.000 0.269 39 K C -1.040 175.260 176.600 -0.501 0.000 0.987 39 K CA -0.790 55.130 56.287 -0.611 0.000 0.865 39 K CB 1.299 33.389 32.500 -0.684 0.000 1.090 39 K HN 0.464 nan 8.250 nan 0.000 0.450 40 M N 3.049 122.241 119.600 -0.680 0.000 2.288 40 M HA 0.138 4.617 4.480 -0.001 0.000 0.334 40 M C 0.372 176.198 176.300 -0.789 0.000 1.150 40 M CA 0.077 54.902 55.300 -0.792 0.000 1.118 40 M CB 1.696 33.512 32.600 -1.307 0.000 1.501 40 M HN 0.503 nan 8.290 nan 0.000 0.462 41 V N 0.403 120.020 119.914 -0.495 0.000 3.350 41 V HA 0.553 4.672 4.120 -0.001 0.000 0.246 41 V C -0.227 175.934 176.094 0.110 0.000 1.363 41 V CA 0.432 62.630 62.300 -0.170 0.000 1.162 41 V CB 0.800 32.560 31.823 -0.104 0.000 0.947 41 V HN 0.846 nan 8.190 nan 0.000 0.454 42 A N 0.111 122.980 122.820 0.082 0.000 2.437 42 A HA 0.783 5.102 4.320 -0.001 0.000 0.293 42 A C -1.628 176.066 177.584 0.183 0.000 1.038 42 A CA -0.315 51.837 52.037 0.191 0.000 0.708 42 A CB 2.221 21.263 19.000 0.070 0.000 1.251 42 A HN 0.157 nan 8.150 nan 0.000 0.409 43 V N 1.642 121.720 119.914 0.273 0.000 2.876 43 V HA 0.918 5.037 4.120 -0.001 0.000 0.312 43 V C 0.307 176.470 176.094 0.115 0.000 1.085 43 V CA 0.321 62.743 62.300 0.204 0.000 0.945 43 V CB 2.242 34.305 31.823 0.400 0.000 1.017 43 V HN 1.546 nan 8.190 nan 0.000 0.428 44 G N 4.541 113.362 108.800 0.034 0.000 2.420 44 G HA2 0.659 4.618 3.960 -0.001 0.000 0.331 44 G HA3 0.659 4.618 3.960 -0.001 0.000 0.331 44 G C -1.011 173.873 174.900 -0.026 0.000 1.168 44 G CA -0.741 44.353 45.100 -0.010 0.000 0.936 44 G HN 0.751 nan 8.290 nan 0.000 0.479 45 I N 0.567 121.103 120.570 -0.058 0.000 2.365 45 I HA 0.303 4.472 4.170 -0.001 0.000 0.291 45 I C -0.170 175.899 176.117 -0.080 0.000 1.004 45 I CA -0.292 60.956 61.300 -0.085 0.000 1.311 45 I CB 1.348 39.106 38.000 -0.404 0.000 1.401 45 I HN 0.336 nan 8.210 nan 0.000 0.491 46 C N 6.265 125.543 119.300 -0.038 0.000 2.563 46 C HA 0.391 4.850 4.460 -0.001 0.000 0.314 46 C C 1.478 176.493 174.990 0.043 0.000 1.199 46 C CA -0.761 58.240 59.018 -0.029 0.000 1.564 46 C CB 1.640 29.331 27.740 -0.083 0.000 2.173 46 C HN 0.945 nan 8.230 nan 0.000 0.485 47 R N 1.553 122.055 120.500 0.004 0.000 2.249 47 R HA -0.061 4.279 4.340 -0.001 0.000 0.230 47 R C 1.712 177.854 176.300 -0.263 0.000 1.121 47 R CA 2.343 58.423 56.100 -0.033 0.000 0.997 47 R CB -0.464 29.812 30.300 -0.039 0.000 0.867 47 R HN 0.888 nan 8.270 nan 0.000 0.465 48 T N 0.561 114.993 114.554 -0.202 0.000 2.904 48 T HA -0.064 4.285 4.350 -0.001 0.000 0.267 48 T C 0.837 175.628 174.700 0.152 0.000 1.059 48 T CA 1.324 63.313 62.100 -0.185 0.000 1.137 48 T CB -0.179 68.662 68.868 -0.044 0.000 0.879 48 T HN 0.308 nan 8.240 nan 0.000 0.467 49 D N 1.445 121.994 120.400 0.249 0.000 2.097 49 D HA -0.121 4.518 4.640 -0.001 0.000 0.195 49 D C 1.986 178.347 176.300 0.102 0.000 0.989 49 D CA 0.918 55.029 54.000 0.185 0.000 0.827 49 D CB -0.461 40.499 40.800 0.266 0.000 0.966 49 D HN 0.322 nan 8.370 nan 0.000 0.456 50 D N 0.025 120.547 120.400 0.203 0.000 2.149 50 D HA -0.175 4.464 4.640 -0.001 0.000 0.198 50 D C 1.602 178.009 176.300 0.179 0.000 0.990 50 D CA 0.832 54.938 54.000 0.177 0.000 0.839 50 D CB 0.082 41.070 40.800 0.313 0.000 0.948 50 D HN 0.228 nan 8.370 nan 0.000 0.460 51 H N -0.342 118.785 119.070 0.096 0.000 2.489 51 H HA -0.064 4.492 4.556 -0.001 0.000 0.293 51 H C 2.168 177.509 175.328 0.021 0.000 1.066 51 H CA 0.393 56.480 56.048 0.065 0.000 1.305 51 H CB -0.183 29.633 29.762 0.090 0.000 1.386 51 H HN 0.125 nan 8.280 nan 0.000 0.551 52 V N -0.587 119.382 119.914 0.092 0.000 2.273 52 V HA -0.159 3.960 4.120 -0.001 0.000 0.242 52 V C 2.616 178.669 176.094 -0.069 0.000 1.035 52 V CA 1.094 63.380 62.300 -0.024 0.000 1.013 52 V CB -0.891 30.805 31.823 -0.212 0.000 0.652 52 V HN 0.174 nan 8.190 nan 0.000 0.452 53 V N 1.679 121.521 119.914 -0.120 0.000 2.250 53 V HA -0.296 3.824 4.120 -0.001 0.000 0.250 53 V C 2.738 178.772 176.094 -0.100 0.000 1.060 53 V CA 2.702 64.899 62.300 -0.172 0.000 1.030 53 V CB -0.988 30.687 31.823 -0.246 0.000 0.643 53 V HN 0.772 nan 8.190 nan 0.000 0.445 54 S N -0.221 115.454 115.700 -0.043 0.000 2.507 54 S HA 0.103 4.572 4.470 -0.001 0.000 0.235 54 S C 1.653 176.234 174.600 -0.031 0.000 0.988 54 S CA 0.998 59.179 58.200 -0.032 0.000 0.944 54 S CB 0.077 63.279 63.200 0.003 0.000 0.762 54 S HN 1.382 nan 8.310 nan 0.000 0.526 55 G N 1.491 110.275 108.800 -0.025 0.000 2.157 55 G HA2 -0.285 3.674 3.960 -0.001 0.000 0.248 55 G HA3 -0.285 3.674 3.960 -0.001 0.000 0.248 55 G C 0.592 175.483 174.900 -0.015 0.000 0.979 55 G CA 0.230 45.318 45.100 -0.021 0.000 0.650 55 G HN 0.522 nan 8.290 nan 0.000 0.529 56 N N -0.505 118.184 118.700 -0.018 0.000 2.309 56 N HA 0.111 4.850 4.740 -0.001 0.000 0.182 56 N C 0.562 176.061 175.510 -0.018 0.000 1.018 56 N CA 0.877 53.892 53.050 -0.058 0.000 0.876 56 N CB 0.034 38.409 38.487 -0.188 0.000 0.972 56 N HN 0.438 nan 8.380 nan 0.000 0.434 57 L N 1.029 122.277 121.223 0.042 0.000 2.324 57 L HA 0.324 4.664 4.340 -0.001 0.000 0.274 57 L C -0.853 176.057 176.870 0.066 0.000 1.012 57 L CA -0.612 54.280 54.840 0.087 0.000 0.859 57 L CB 1.632 43.801 42.059 0.182 0.000 1.224 57 L HN -0.245 nan 8.230 nan 0.000 0.429 58 V N 2.778 122.720 119.914 0.048 0.000 2.555 58 V HA 0.482 4.602 4.120 -0.001 0.000 0.286 58 V C 0.551 176.681 176.094 0.059 0.000 1.044 58 V CA 0.028 62.349 62.300 0.035 0.000 1.026 58 V CB 1.101 32.937 31.823 0.021 0.000 0.981 58 V HN 0.780 nan 8.190 nan 0.000 0.480 59 T N 6.069 120.656 114.554 0.056 0.000 2.956 59 T HA 0.486 4.836 4.350 -0.001 0.000 0.312 59 T C -2.881 171.832 174.700 0.020 0.000 1.151 59 T CA -0.951 61.196 62.100 0.078 0.000 1.024 59 T CB 2.195 71.183 68.868 0.200 0.000 1.140 59 T HN 0.568 nan 8.240 nan 0.000 0.473 60 P HA 0.393 nan 4.420 nan 0.000 0.276 60 P C -1.124 176.176 177.300 -0.000 0.000 1.235 60 P CA -0.519 62.521 63.100 -0.099 0.000 0.772 60 P CB 0.613 32.131 31.700 -0.303 0.000 0.871 61 L N 6.221 127.485 121.223 0.069 0.000 2.344 61 L HA 0.506 4.845 4.340 -0.001 0.000 0.272 61 L C -1.813 175.169 176.870 0.186 0.000 1.035 61 L CA -1.874 53.031 54.840 0.108 0.000 0.807 61 L CB -0.139 41.947 42.059 0.045 0.000 1.237 61 L HN 0.311 nan 8.230 nan 0.000 0.442 62 P HA 0.279 nan 4.420 nan 0.000 0.268 62 P C -1.209 176.086 177.300 -0.009 0.000 1.208 62 P CA -0.123 62.961 63.100 -0.027 0.000 0.777 62 P CB 0.813 32.395 31.700 -0.196 0.000 0.875 63 V N 2.417 122.261 119.914 -0.117 0.000 3.178 63 V HA 0.488 4.607 4.120 -0.001 0.000 0.302 63 V C -1.457 174.583 176.094 -0.090 0.000 1.262 63 V CA -0.868 61.413 62.300 -0.031 0.000 1.030 63 V CB 2.105 33.957 31.823 0.049 0.000 1.074 63 V HN 0.319 nan 8.190 nan 0.000 0.438 64 I N 5.312 125.860 120.570 -0.037 0.000 2.404 64 I HA 0.463 4.632 4.170 -0.001 0.000 0.293 64 I C -0.232 175.975 176.117 0.150 0.000 0.992 64 I CA -0.396 60.893 61.300 -0.018 0.000 1.149 64 I CB 1.631 39.452 38.000 -0.297 0.000 1.315 64 I HN 0.468 nan 8.210 nan 0.000 0.446 65 L N 4.297 125.683 121.223 0.273 0.000 2.693 65 L HA 0.858 5.197 4.340 -0.001 0.000 0.253 65 L C 0.311 177.171 176.870 -0.017 0.000 1.155 65 L CA -0.940 54.029 54.840 0.215 0.000 1.026 65 L CB 1.045 43.140 42.059 0.059 0.000 1.817 65 L HN 0.753 nan 8.230 nan 0.000 0.556 66 G N 0.327 108.896 108.800 -0.385 0.000 3.039 66 G HA2 -0.092 3.867 3.960 -0.001 0.000 0.686 66 G HA3 -0.092 3.867 3.960 -0.001 0.000 0.686 66 G C -0.453 174.319 174.900 -0.214 0.000 1.066 66 G CA -0.024 44.526 45.100 -0.916 0.000 0.774 66 G HN 1.098 nan 8.290 nan 0.000 0.591 67 H N 0.059 119.031 119.070 -0.163 0.000 3.726 67 H HA 0.319 4.874 4.556 -0.001 0.000 0.262 67 H C 0.161 175.479 175.328 -0.017 0.000 1.181 67 H CA 0.329 56.346 56.048 -0.051 0.000 1.143 67 H CB 0.838 30.556 29.762 -0.072 0.000 1.627 67 H HN 0.545 nan 8.280 nan 0.000 0.750 68 E N 1.621 121.665 120.200 -0.260 0.000 2.173 68 E HA 0.629 4.978 4.350 -0.001 0.000 0.249 68 E C -0.986 175.576 176.600 -0.062 0.000 0.923 68 E CA -0.467 55.865 56.400 -0.112 0.000 0.754 68 E CB 0.716 30.287 29.700 -0.214 0.000 1.177 68 E HN 0.535 nan 8.360 nan 0.000 0.430 69 A N 2.269 125.081 122.820 -0.014 0.000 2.557 69 A HA 0.924 5.243 4.320 -0.001 0.000 0.292 69 A C -1.528 176.039 177.584 -0.028 0.000 1.139 69 A CA -0.189 51.834 52.037 -0.023 0.000 0.665 69 A CB 1.287 20.259 19.000 -0.048 0.000 1.285 69 A HN 0.539 nan 8.150 nan 0.000 0.433 70 A N -1.610 121.178 122.820 -0.054 0.000 2.530 70 A HA 1.051 5.370 4.320 -0.001 0.000 0.288 70 A C 0.139 177.654 177.584 -0.115 0.000 1.172 70 A CA 0.042 52.042 52.037 -0.062 0.000 0.733 70 A CB 1.196 20.170 19.000 -0.044 0.000 1.320 70 A HN 2.755 nan 8.150 nan 0.000 0.419 71 G N -1.325 107.409 108.800 -0.110 0.000 2.360 71 G HA2 0.504 4.463 3.960 -0.001 0.000 0.276 71 G HA3 0.504 4.463 3.960 -0.001 0.000 0.276 71 G C -1.878 172.956 174.900 -0.109 0.000 1.256 71 G CA -0.157 44.849 45.100 -0.156 0.000 0.890 71 G HN 0.985 nan 8.290 nan 0.000 0.486 72 I N 0.283 120.782 120.570 -0.118 0.000 2.686 72 I HA 0.425 4.594 4.170 -0.001 0.000 0.295 72 I C 0.059 176.143 176.117 -0.054 0.000 1.114 72 I CA -1.174 60.083 61.300 -0.071 0.000 1.038 72 I CB 2.454 40.419 38.000 -0.060 0.000 1.238 72 I HN 0.345 nan 8.210 nan 0.000 0.420 73 V N 4.779 124.677 119.914 -0.027 0.000 2.585 73 V HA 0.074 4.193 4.120 -0.001 0.000 0.296 73 V C 0.686 176.786 176.094 0.009 0.000 1.035 73 V CA 0.355 62.652 62.300 -0.006 0.000 1.084 73 V CB 0.755 32.578 31.823 0.001 0.000 0.953 73 V HN 0.883 nan 8.190 nan 0.000 0.483 74 E N 2.450 122.669 120.200 0.031 0.000 2.694 74 E HA 0.167 4.517 4.350 -0.001 0.000 0.224 74 E C 0.170 176.800 176.600 0.050 0.000 1.068 74 E CA 0.222 56.658 56.400 0.059 0.000 1.043 74 E CB 1.197 30.968 29.700 0.118 0.000 2.367 74 E HN 0.715 nan 8.360 nan 0.000 0.565 75 S N 1.357 117.090 115.700 0.055 0.000 2.462 75 S HA 0.551 5.020 4.470 -0.001 0.000 0.294 75 S C -0.233 174.385 174.600 0.029 0.000 1.144 75 S CA -0.776 57.444 58.200 0.034 0.000 1.088 75 S CB 2.109 65.324 63.200 0.025 0.000 1.009 75 S HN 0.163 nan 8.310 nan 0.000 0.484 76 V N 2.185 122.112 119.914 0.023 0.000 2.459 76 V HA 0.658 4.777 4.120 -0.001 0.000 0.295 76 V C 0.880 176.986 176.094 0.020 0.000 1.029 76 V CA -0.740 61.575 62.300 0.025 0.000 0.874 76 V CB 1.637 33.476 31.823 0.027 0.000 0.985 76 V HN 1.056 nan 8.190 nan 0.000 0.438 77 G N 2.200 111.014 108.800 0.022 0.000 2.406 77 G HA2 0.277 4.236 3.960 -0.001 0.000 0.251 77 G HA3 0.277 4.236 3.960 -0.001 0.000 0.251 77 G C 0.004 174.914 174.900 0.016 0.000 1.271 77 G CA -0.255 44.846 45.100 0.003 0.000 0.859 77 G HN 0.820 nan 8.290 nan 0.000 0.540 78 E N 0.751 120.938 120.200 -0.022 0.000 2.729 78 E HA 0.199 4.548 4.350 -0.001 0.000 0.246 78 E C 1.379 177.994 176.600 0.025 0.000 0.984 78 E CA 1.312 57.703 56.400 -0.014 0.000 0.951 78 E CB -0.179 29.488 29.700 -0.056 0.000 0.914 78 E HN 0.934 nan 8.360 nan 0.000 0.509 79 G N 2.666 111.559 108.800 0.155 0.000 2.229 79 G HA2 -0.236 3.723 3.960 -0.001 0.000 0.189 79 G HA3 -0.236 3.723 3.960 -0.001 0.000 0.189 79 G C 0.089 175.161 174.900 0.286 0.000 1.000 79 G CA -0.106 45.214 45.100 0.367 0.000 0.663 79 G HN 0.524 nan 8.290 nan 0.000 0.493 80 V N 2.398 122.435 119.914 0.205 0.000 2.479 80 V HA 0.425 4.544 4.120 -0.001 0.000 0.281 80 V C 1.788 177.906 176.094 0.041 0.000 1.031 80 V CA 1.517 63.879 62.300 0.104 0.000 1.038 80 V CB 1.066 32.942 31.823 0.088 0.000 0.981 80 V HN 0.664 nan 8.190 nan 0.000 0.478 81 T N 1.097 115.652 114.554 0.001 0.000 3.042 81 T HA -0.106 4.243 4.350 -0.001 0.000 0.245 81 T C 1.937 176.627 174.700 -0.016 0.000 1.029 81 T CA 0.951 63.044 62.100 -0.012 0.000 1.120 81 T CB -0.143 68.704 68.868 -0.036 0.000 0.917 81 T HN 0.768 nan 8.240 nan 0.000 0.467 82 T N 1.765 116.305 114.554 -0.023 0.000 2.635 82 T HA -0.023 4.326 4.350 -0.001 0.000 0.267 82 T C 0.900 175.592 174.700 -0.014 0.000 1.040 82 T CA 1.482 63.568 62.100 -0.023 0.000 1.156 82 T CB -1.287 67.564 68.868 -0.028 0.000 0.863 82 T HN 0.759 nan 8.240 nan 0.000 0.430 83 V N -2.389 117.522 119.914 -0.005 0.000 2.925 83 V HA 0.915 5.034 4.120 -0.001 0.000 0.311 83 V C -0.925 175.172 176.094 0.005 0.000 1.104 83 V CA -1.576 60.722 62.300 -0.003 0.000 0.954 83 V CB 2.188 34.009 31.823 -0.004 0.000 1.022 83 V HN 0.094 nan 8.190 nan 0.000 0.427 84 K N 2.301 122.703 120.400 0.003 0.000 2.316 84 K HA 0.826 5.146 4.320 -0.001 0.000 0.234 84 K C -2.820 173.784 176.600 0.006 0.000 1.054 84 K CA -2.415 53.877 56.287 0.007 0.000 0.879 84 K CB 1.545 34.047 32.500 0.004 0.000 1.252 84 K HN 0.528 nan 8.250 nan 0.000 0.471 85 P HA 0.109 nan 4.420 nan 0.000 0.273 85 P C 0.109 177.411 177.300 0.004 0.000 1.250 85 P CA 0.477 63.583 63.100 0.009 0.000 0.793 85 P CB 0.446 32.154 31.700 0.013 0.000 1.011 86 G N -0.540 108.261 108.800 0.003 0.000 2.238 86 G HA2 -0.247 3.712 3.960 -0.001 0.000 0.270 86 G HA3 -0.247 3.712 3.960 -0.001 0.000 0.270 86 G C -0.134 174.761 174.900 -0.008 0.000 0.977 86 G CA 0.308 45.407 45.100 -0.002 0.000 0.639 86 G HN 0.533 nan 8.290 nan 0.000 0.544 87 D N 1.071 121.466 120.400 -0.008 0.000 2.425 87 D HA 0.341 4.980 4.640 -0.001 0.000 0.247 87 D C 0.792 177.081 176.300 -0.018 0.000 1.147 87 D CA 0.215 54.208 54.000 -0.012 0.000 0.879 87 D CB 0.652 41.446 40.800 -0.010 0.000 1.179 87 D HN 0.297 nan 8.370 nan 0.000 0.456 88 K N 1.283 121.672 120.400 -0.019 0.000 2.402 88 K HA 0.260 4.579 4.320 -0.001 0.000 0.285 88 K C -0.509 176.076 176.600 -0.025 0.000 1.054 88 K CA -0.074 56.198 56.287 -0.024 0.000 1.001 88 K CB 0.709 33.198 32.500 -0.018 0.000 0.946 88 K HN 0.147 nan 8.250 nan 0.000 0.473 89 V N 4.984 124.879 119.914 -0.032 0.000 2.962 89 V HA 0.474 4.593 4.120 -0.001 0.000 0.313 89 V C -0.538 175.539 176.094 -0.029 0.000 1.099 89 V CA -0.927 61.357 62.300 -0.028 0.000 0.971 89 V CB 2.283 34.093 31.823 -0.023 0.000 1.028 89 V HN 0.574 nan 8.190 nan 0.000 0.430 90 I N 5.667 126.226 120.570 -0.019 0.000 2.418 90 I HA 0.400 4.569 4.170 -0.001 0.000 0.287 90 I C -2.305 173.819 176.117 0.012 0.000 1.008 90 I CA -1.914 59.382 61.300 -0.006 0.000 1.104 90 I CB 2.528 40.528 38.000 -0.001 0.000 1.264 90 I HN 0.455 nan 8.210 nan 0.000 0.438 91 P HA 0.193 nan 4.420 nan 0.000 0.271 91 P C -1.188 176.167 177.300 0.093 0.000 1.233 91 P CA -0.099 63.032 63.100 0.052 0.000 0.789 91 P CB 1.071 32.805 31.700 0.057 0.000 0.951 92 L N 1.576 122.858 121.223 0.098 0.000 2.439 92 L HA 0.333 4.672 4.340 -0.001 0.000 0.270 92 L C 1.215 178.176 176.870 0.152 0.000 0.972 92 L CA -0.796 54.136 54.840 0.153 0.000 0.836 92 L CB 1.389 43.458 42.059 0.016 0.000 1.255 92 L HN 0.316 nan 8.230 nan 0.000 0.404 93 F N 0.186 120.247 119.950 0.186 0.000 2.788 93 F HA 0.168 4.694 4.527 -0.001 0.000 0.300 93 F C 0.149 175.975 175.800 0.043 0.000 1.229 93 F CA -0.030 57.968 58.000 -0.003 0.000 1.446 93 F CB -0.501 38.343 39.000 -0.261 0.000 1.118 93 F HN 0.311 nan 8.300 nan 0.000 0.579 94 T N 2.918 117.415 114.554 -0.096 0.000 3.109 94 T HA 0.303 4.653 4.350 -0.001 0.000 0.311 94 T C -2.833 171.815 174.700 -0.086 0.000 1.011 94 T CA -1.246 60.810 62.100 -0.074 0.000 1.026 94 T CB 2.509 71.361 68.868 -0.026 0.000 1.047 94 T HN -0.166 nan 8.240 nan 0.000 0.448 95 P HA 0.199 nan 4.420 nan 0.000 0.274 95 P C -0.794 176.447 177.300 -0.099 0.000 1.256 95 P CA -0.415 62.632 63.100 -0.088 0.000 0.795 95 P CB 1.080 32.732 31.700 -0.079 0.000 1.038 96 Q N 0.317 120.063 119.800 -0.090 0.000 3.230 96 Q HA 0.183 4.522 4.340 -0.001 0.000 0.303 96 Q C 1.084 177.043 176.000 -0.068 0.000 0.884 96 Q CA -0.355 55.399 55.803 -0.082 0.000 0.859 96 Q CB -0.224 28.457 28.738 -0.095 0.000 1.432 96 Q HN 0.619 nan 8.270 nan 0.000 0.403 97 C N -0.450 118.811 119.300 -0.065 0.000 2.403 97 C HA 0.072 4.532 4.460 -0.001 0.000 0.282 97 C C 1.733 176.689 174.990 -0.055 0.000 1.297 97 C CA 1.182 60.165 59.018 -0.059 0.000 1.785 97 C CB -1.156 26.551 27.740 -0.055 0.000 1.963 97 C HN 0.978 nan 8.230 nan 0.000 0.507 98 G N 1.346 110.116 108.800 -0.050 0.000 3.586 98 G HA2 -0.321 3.638 3.960 -0.001 0.000 0.212 98 G HA3 -0.321 3.638 3.960 -0.001 0.000 0.212 98 G C 1.008 175.886 174.900 -0.036 0.000 1.411 98 G CA 0.476 45.550 45.100 -0.044 0.000 0.898 98 G HN 0.529 nan 8.290 nan 0.000 0.575 99 K N 1.415 121.792 120.400 -0.038 0.000 2.155 99 K HA 0.100 4.419 4.320 -0.001 0.000 0.203 99 K C 1.952 178.538 176.600 -0.024 0.000 1.052 99 K CA 1.237 57.506 56.287 -0.030 0.000 0.948 99 K CB -1.751 30.730 32.500 -0.031 0.000 0.728 99 K HN 1.293 nan 8.250 nan 0.000 0.448 100 C N 1.638 120.923 119.300 -0.026 0.000 2.745 100 C HA 0.279 4.738 4.460 -0.001 0.000 0.387 100 C C 2.127 177.110 174.990 -0.011 0.000 1.312 100 C CA -0.853 58.153 59.018 -0.020 0.000 2.204 100 C CB 0.658 28.382 27.740 -0.028 0.000 2.686 100 C HN 0.637 nan 8.230 nan 0.000 0.705 101 R N 1.198 121.696 120.500 -0.003 0.000 2.136 101 R HA -0.150 4.190 4.340 -0.001 0.000 0.242 101 R C 1.857 178.162 176.300 0.008 0.000 1.131 101 R CA 2.911 59.013 56.100 0.004 0.000 0.937 101 R CB -0.800 29.506 30.300 0.010 0.000 0.863 101 R HN 0.782 nan 8.270 nan 0.000 0.435 102 V N 0.217 120.142 119.914 0.017 0.000 2.332 102 V HA -0.358 3.761 4.120 -0.001 0.000 0.248 102 V C 2.644 178.747 176.094 0.014 0.000 1.055 102 V CA 2.029 64.347 62.300 0.031 0.000 1.038 102 V CB -0.533 31.327 31.823 0.061 0.000 0.651 102 V HN 0.616 nan 8.190 nan 0.000 0.450 103 C N -0.464 118.835 119.300 -0.002 0.000 2.429 103 C HA -0.104 4.355 4.460 -0.001 0.000 0.277 103 C C 2.813 177.796 174.990 -0.011 0.000 1.262 103 C CA 0.686 59.696 59.018 -0.013 0.000 1.733 103 C CB -0.898 26.826 27.740 -0.026 0.000 2.010 103 C HN 0.504 nan 8.230 nan 0.000 0.483 104 K N 0.500 120.895 120.400 -0.009 0.000 2.057 104 K HA -0.044 4.275 4.320 -0.001 0.000 0.206 104 K C 0.667 177.265 176.600 -0.004 0.000 1.050 104 K CA 0.680 56.962 56.287 -0.008 0.000 0.935 104 K CB -0.736 31.760 32.500 -0.007 0.000 0.715 104 K HN 0.378 nan 8.250 nan 0.000 0.439 105 N N 2.117 120.817 118.700 -0.000 0.000 2.440 105 N HA -0.010 4.729 4.740 -0.001 0.000 0.265 105 N C -2.096 173.414 175.510 0.000 0.000 1.239 105 N CA -1.337 51.714 53.050 0.002 0.000 0.909 105 N CB 1.057 39.548 38.487 0.007 0.000 1.066 105 N HN -0.131 nan 8.380 nan 0.000 0.474 106 P HA -0.072 nan 4.420 nan 0.000 0.234 106 P C -0.040 177.256 177.300 -0.007 0.000 1.162 106 P CA 1.195 64.293 63.100 -0.003 0.000 0.759 106 P CB 0.383 32.081 31.700 -0.003 0.000 0.813 107 E N -1.965 118.232 120.200 -0.005 0.000 2.441 107 E HA 0.062 4.411 4.350 -0.001 0.000 0.212 107 E C 0.231 176.828 176.600 -0.006 0.000 0.840 107 E CA -0.031 56.363 56.400 -0.011 0.000 1.143 107 E CB 0.406 30.099 29.700 -0.011 0.000 1.153 107 E HN 0.140 nan 8.360 nan 0.000 0.539 108 S N 1.445 117.150 115.700 0.008 0.000 2.562 108 S HA 0.189 4.658 4.470 -0.001 0.000 0.275 108 S C 0.485 175.109 174.600 0.040 0.000 1.281 108 S CA -0.701 57.515 58.200 0.027 0.000 1.045 108 S CB 0.981 64.204 63.200 0.039 0.000 0.962 108 S HN 0.233 nan 8.310 nan 0.000 0.503 109 N N 0.570 119.311 118.700 0.068 0.000 2.177 109 N HA -0.040 4.699 4.740 -0.001 0.000 0.218 109 N C -0.714 174.873 175.510 0.127 0.000 1.182 109 N CA -0.360 52.729 53.050 0.066 0.000 0.882 109 N CB -0.301 38.218 38.487 0.053 0.000 1.052 109 N HN 0.702 nan 8.380 nan 0.000 0.519 110 Y N 2.156 122.457 120.300 0.001 0.000 2.623 110 Y HA 0.274 4.824 4.550 -0.001 0.000 0.341 110 Y C 0.233 176.130 175.900 -0.006 0.000 1.292 110 Y CA -1.278 56.825 58.100 0.006 0.000 1.840 110 Y CB -0.747 37.720 38.460 0.011 0.000 1.865 110 Y HN 0.209 nan 8.280 nan 0.000 0.440 111 C N 5.207 124.446 119.300 -0.101 0.000 2.642 111 C HA -0.001 4.459 4.460 -0.001 0.000 0.420 111 C C 1.782 176.608 174.990 -0.275 0.000 1.349 111 C CA -0.518 58.413 59.018 -0.146 0.000 1.821 111 C CB -0.781 26.893 27.740 -0.111 0.000 2.637 111 C HN 0.923 nan 8.230 nan 0.000 0.605 112 L N 4.374 125.484 121.223 -0.188 0.000 2.263 112 L HA -0.074 4.265 4.340 -0.001 0.000 0.216 112 L C 2.112 178.882 176.870 -0.167 0.000 1.111 112 L CA 1.717 56.448 54.840 -0.181 0.000 0.773 112 L CB -0.503 41.503 42.059 -0.088 0.000 0.906 112 L HN 0.632 nan 8.230 nan 0.000 0.439 113 K N 1.349 121.664 120.400 -0.142 0.000 3.277 113 K HA 0.113 4.432 4.320 -0.001 0.000 0.280 113 K C -0.103 176.417 176.600 -0.133 0.000 1.182 113 K CA -0.009 56.212 56.287 -0.109 0.000 1.219 113 K CB -1.191 31.261 32.500 -0.080 0.000 1.373 113 K HN 0.508 nan 8.250 nan 0.000 0.392 114 N N -1.044 117.543 118.700 -0.188 0.000 2.314 114 N HA 0.181 4.920 4.740 -0.001 0.000 0.304 114 N C -0.433 175.004 175.510 -0.122 0.000 1.073 114 N CA -0.628 52.312 53.050 -0.183 0.000 0.822 114 N CB 1.513 39.802 38.487 -0.330 0.000 1.280 114 N HN -0.239 nan 8.380 nan 0.000 0.489 115 D N 1.334 121.687 120.400 -0.079 0.000 2.463 115 D HA 0.114 4.753 4.640 -0.001 0.000 0.224 115 D C 0.863 177.147 176.300 -0.026 0.000 1.174 115 D CA -0.098 53.875 54.000 -0.044 0.000 0.829 115 D CB 0.152 40.930 40.800 -0.036 0.000 0.993 115 D HN 0.586 nan 8.370 nan 0.000 0.497 116 L N -0.189 121.025 121.223 -0.014 0.000 2.022 116 L HA 0.114 4.453 4.340 -0.001 0.000 0.204 116 L C 2.056 178.988 176.870 0.104 0.000 1.076 116 L CA 1.549 56.418 54.840 0.049 0.000 0.749 116 L CB -0.376 41.756 42.059 0.121 0.000 0.903 116 L HN 0.106 nan 8.230 nan 0.000 0.439 117 G N -0.404 108.496 108.800 0.167 0.000 2.637 117 G HA2 -0.295 3.664 3.960 -0.001 0.000 0.215 117 G HA3 -0.295 3.664 3.960 -0.001 0.000 0.215 117 G C 0.279 175.238 174.900 0.099 0.000 1.289 117 G CA 0.595 45.819 45.100 0.206 0.000 0.816 117 G HN 0.439 nan 8.290 nan 0.000 0.580 118 N N 0.871 119.610 118.700 0.065 0.000 2.424 118 N HA 0.494 5.234 4.740 -0.001 0.000 0.271 118 N C -2.863 172.658 175.510 0.019 0.000 0.985 118 N CA -1.569 51.503 53.050 0.038 0.000 0.921 118 N CB 2.569 41.073 38.487 0.027 0.000 1.149 118 N HN -0.009 nan 8.380 nan 0.000 0.492 119 P HA 0.386 nan 4.420 nan 0.000 0.278 119 P C -0.220 177.079 177.300 -0.002 0.000 1.258 119 P CA -0.326 62.782 63.100 0.014 0.000 0.811 119 P CB 1.248 32.970 31.700 0.036 0.000 1.063 120 R N 0.058 120.553 120.500 -0.008 0.000 2.658 120 R HA 0.194 4.533 4.340 -0.001 0.000 0.223 120 R C 1.006 177.298 176.300 -0.015 0.000 0.985 120 R CA 0.604 56.695 56.100 -0.016 0.000 1.290 120 R CB 0.175 30.477 30.300 0.004 0.000 1.723 120 R HN 0.806 nan 8.270 nan 0.000 0.527 121 G N 2.186 111.003 108.800 0.029 0.000 2.168 121 G HA2 -0.342 3.617 3.960 -0.001 0.000 0.263 121 G HA3 -0.342 3.617 3.960 -0.001 0.000 0.263 121 G C 0.332 175.373 174.900 0.236 0.000 0.977 121 G CA 1.218 46.400 45.100 0.137 0.000 0.659 121 G HN 0.483 nan 8.290 nan 0.000 0.533 122 T N -2.175 112.439 114.554 0.100 0.000 2.876 122 T HA 0.790 5.139 4.350 -0.001 0.000 0.277 122 T C 0.643 175.221 174.700 -0.204 0.000 0.997 122 T CA -0.939 61.178 62.100 0.027 0.000 0.966 122 T CB 1.834 70.740 68.868 0.065 0.000 1.312 122 T HN 0.370 nan 8.240 nan 0.000 0.598 123 L N 0.961 122.041 121.223 -0.239 0.000 2.416 123 L HA 0.322 4.662 4.340 -0.001 0.000 0.262 123 L C 2.208 179.021 176.870 -0.095 0.000 1.093 123 L CA -0.868 53.840 54.840 -0.219 0.000 0.801 123 L CB 0.779 42.735 42.059 -0.172 0.000 1.191 123 L HN 0.845 nan 8.230 nan 0.000 0.459 124 Q N 0.757 120.516 119.800 -0.068 0.000 2.103 124 Q HA -0.289 4.050 4.340 -0.001 0.000 0.213 124 Q C 1.395 177.382 176.000 -0.023 0.000 1.008 124 Q CA 2.332 58.111 55.803 -0.039 0.000 0.879 124 Q CB -0.276 28.447 28.738 -0.026 0.000 0.946 124 Q HN 0.793 nan 8.270 nan 0.000 0.413 125 D N -1.506 118.885 120.400 -0.016 0.000 2.354 125 D HA -0.133 4.506 4.640 -0.001 0.000 0.216 125 D C 1.232 177.531 176.300 -0.003 0.000 0.970 125 D CA 1.399 55.395 54.000 -0.007 0.000 0.905 125 D CB -0.001 40.794 40.800 -0.008 0.000 0.903 125 D HN 0.499 nan 8.370 nan 0.000 0.508 126 G N -0.192 108.607 108.800 -0.002 0.000 2.253 126 G HA2 -0.220 3.739 3.960 -0.001 0.000 0.209 126 G HA3 -0.220 3.739 3.960 -0.001 0.000 0.209 126 G C 0.488 175.405 174.900 0.027 0.000 0.997 126 G CA 0.332 45.440 45.100 0.014 0.000 0.640 126 G HN 0.770 nan 8.290 nan 0.000 0.496 127 T N -1.006 113.558 114.554 0.018 0.000 2.944 127 T HA 0.805 5.154 4.350 -0.001 0.000 0.284 127 T C 0.048 174.784 174.700 0.061 0.000 1.010 127 T CA -0.562 61.557 62.100 0.032 0.000 1.025 127 T CB 2.433 71.307 68.868 0.009 0.000 1.079 127 T HN 0.399 nan 8.240 nan 0.000 0.516 128 R N -0.081 120.472 120.500 0.089 0.000 2.668 128 R HA 0.569 4.908 4.340 -0.001 0.000 0.279 128 R C 1.032 177.369 176.300 0.062 0.000 0.976 128 R CA -0.977 55.232 56.100 0.181 0.000 0.978 128 R CB 0.955 31.362 30.300 0.178 0.000 1.133 128 R HN 0.424 nan 8.270 nan 0.000 0.484 129 R N 1.135 121.608 120.500 -0.045 0.000 2.397 129 R HA 0.231 4.571 4.340 -0.001 0.000 0.241 129 R C -0.481 175.447 176.300 -0.619 0.000 0.914 129 R CA 0.192 56.059 56.100 -0.388 0.000 1.071 129 R CB 0.336 30.342 30.300 -0.490 0.000 1.116 129 R HN 0.356 nan 8.270 nan 0.000 0.524 130 F N 0.452 120.360 119.950 -0.071 0.000 2.508 130 F HA 0.431 4.957 4.527 -0.001 0.000 0.325 130 F C 0.548 176.316 175.800 -0.052 0.000 1.090 130 F CA -0.951 57.005 58.000 -0.073 0.000 0.945 130 F CB 1.847 40.773 39.000 -0.123 0.000 1.156 130 F HN -0.247 nan 8.300 nan 0.000 0.463 131 T N -1.049 113.599 114.554 0.156 0.000 2.893 131 T HA 0.621 4.970 4.350 -0.001 0.000 0.293 131 T C -1.354 173.419 174.700 0.122 0.000 1.027 131 T CA -0.883 61.279 62.100 0.103 0.000 0.988 131 T CB 1.453 70.360 68.868 0.065 0.000 1.043 131 T HN 0.905 nan 8.240 nan 0.000 0.461 132 C N 3.337 122.719 119.300 0.135 0.000 2.701 132 C HA 0.715 5.175 4.460 -0.001 0.000 0.336 132 C C 0.357 175.491 174.990 0.241 0.000 1.123 132 C CA -0.515 58.617 59.018 0.190 0.000 1.326 132 C CB 0.119 27.992 27.740 0.222 0.000 1.833 132 C HN 1.166 nan 8.230 nan 0.000 0.473 133 R N 3.728 124.339 120.500 0.185 0.000 3.416 133 R HA -0.153 4.187 4.340 -0.001 0.000 0.263 133 R C 1.155 177.520 176.300 0.109 0.000 1.053 133 R CA 1.304 57.485 56.100 0.135 0.000 0.705 133 R CB -1.654 28.729 30.300 0.139 0.000 1.124 133 R HN 2.232 nan 8.270 nan 0.000 0.444 134 G N -0.514 108.340 108.800 0.091 0.000 2.212 134 G HA2 -0.408 3.551 3.960 -0.001 0.000 0.267 134 G HA3 -0.408 3.551 3.960 -0.001 0.000 0.267 134 G C -0.102 174.846 174.900 0.080 0.000 1.002 134 G CA 1.190 46.331 45.100 0.069 0.000 0.729 134 G HN 0.430 nan 8.290 nan 0.000 0.517 135 K N 0.678 121.148 120.400 0.117 0.000 2.316 135 K HA 0.588 4.907 4.320 -0.001 0.000 0.251 135 K C -2.609 174.046 176.600 0.091 0.000 0.934 135 K CA -2.117 54.243 56.287 0.122 0.000 0.802 135 K CB 3.035 35.665 32.500 0.216 0.000 1.171 135 K HN 0.018 nan 8.250 nan 0.000 0.426 136 P HA 0.316 nan 4.420 nan 0.000 0.288 136 P C -0.819 176.433 177.300 -0.079 0.000 1.267 136 P CA -0.314 62.781 63.100 -0.008 0.000 0.815 136 P CB 1.013 32.697 31.700 -0.027 0.000 0.989 137 I N 2.903 123.437 120.570 -0.061 0.000 2.433 137 I HA 0.299 4.468 4.170 -0.001 0.000 0.292 137 I C 0.953 177.054 176.117 -0.026 0.000 1.001 137 I CA -0.957 60.279 61.300 -0.105 0.000 1.119 137 I CB 1.227 39.152 38.000 -0.125 0.000 1.289 137 I HN 0.411 nan 8.210 nan 0.000 0.438 138 H N 4.222 123.350 119.070 0.097 0.000 2.730 138 H HA 0.277 4.832 4.556 -0.001 0.000 0.376 138 H C -0.388 175.075 175.328 0.225 0.000 1.299 138 H CA 0.190 56.351 56.048 0.188 0.000 1.447 138 H CB 0.604 30.454 29.762 0.145 0.000 1.493 138 H HN 0.483 nan 8.280 nan 0.000 0.619 139 H N -0.082 119.203 119.070 0.358 0.000 2.737 139 H HA 0.231 4.786 4.556 -0.001 0.000 0.358 139 H C -1.151 174.366 175.328 0.314 0.000 1.187 139 H CA -0.728 55.509 56.048 0.316 0.000 1.221 139 H CB 1.970 31.924 29.762 0.321 0.000 1.799 139 H HN 0.345 nan 8.280 nan 0.000 0.568 140 F N 1.655 121.762 119.950 0.262 0.000 2.507 140 F HA 0.196 4.722 4.527 -0.001 0.000 0.325 140 F C -0.272 175.621 175.800 0.155 0.000 1.116 140 F CA -1.057 57.040 58.000 0.162 0.000 0.930 140 F CB 0.705 39.785 39.000 0.134 0.000 1.146 140 F HN 0.405 nan 8.300 nan 0.000 0.447 141 L N 5.972 126.983 121.223 -0.354 0.000 3.936 141 L HA -0.177 4.162 4.340 -0.001 0.000 0.453 141 L C 1.417 178.219 176.870 -0.113 0.000 1.158 141 L CA 1.394 56.010 54.840 -0.373 0.000 0.831 141 L CB -1.714 39.872 42.059 -0.789 0.000 1.746 141 L HN 1.174 nan 8.230 nan 0.000 0.912 142 G N -2.433 106.352 108.800 -0.024 0.000 2.216 142 G HA2 -0.443 3.516 3.960 -0.001 0.000 0.269 142 G HA3 -0.443 3.516 3.960 -0.001 0.000 0.269 142 G C 0.979 175.924 174.900 0.075 0.000 0.981 142 G CA 1.276 46.369 45.100 -0.012 0.000 0.658 142 G HN 0.491 nan 8.290 nan 0.000 0.539 143 T N -0.459 114.175 114.554 0.133 0.000 3.156 143 T HA 0.348 4.697 4.350 -0.001 0.000 0.236 143 T C 1.360 176.208 174.700 0.248 0.000 0.978 143 T CA 1.001 63.203 62.100 0.170 0.000 1.240 143 T CB 0.061 69.017 68.868 0.148 0.000 0.951 143 T HN 1.109 nan 8.240 nan 0.000 0.420 144 S N 1.800 117.649 115.700 0.249 0.000 3.608 144 S HA -0.144 4.325 4.470 -0.001 0.000 0.382 144 S C 1.007 175.672 174.600 0.108 0.000 0.945 144 S CA 0.668 58.994 58.200 0.210 0.000 1.256 144 S CB -1.763 61.584 63.200 0.245 0.000 0.913 144 S HN 0.841 nan 8.310 nan 0.000 0.518 145 T N -2.700 111.879 114.554 0.042 0.000 3.129 145 T HA 0.233 4.582 4.350 -0.001 0.000 0.251 145 T C 0.308 175.071 174.700 0.105 0.000 1.117 145 T CA -0.096 62.005 62.100 0.002 0.000 1.034 145 T CB -0.280 68.560 68.868 -0.047 0.000 0.968 145 T HN 0.319 nan 8.240 nan 0.000 0.526 146 F N 3.140 123.133 119.950 0.072 0.000 2.659 146 F HA 0.653 5.180 4.527 -0.001 0.000 0.360 146 F C 0.813 176.671 175.800 0.096 0.000 1.218 146 F CA -1.259 56.814 58.000 0.123 0.000 1.317 146 F CB -1.195 37.873 39.000 0.115 0.000 1.697 146 F HN 0.220 nan 8.300 nan 0.000 0.637 147 S N 0.289 116.086 115.700 0.163 0.000 2.597 147 S HA 0.211 4.680 4.470 -0.001 0.000 0.274 147 S C 0.409 174.923 174.600 -0.144 0.000 1.132 147 S CA -0.564 57.674 58.200 0.064 0.000 0.835 147 S CB 1.138 64.343 63.200 0.009 0.000 1.092 147 S HN 0.401 nan 8.310 nan 0.000 0.457 148 Q N 0.253 120.044 119.800 -0.015 0.000 2.230 148 Q HA 0.114 4.453 4.340 -0.001 0.000 0.202 148 Q C -0.744 175.057 176.000 -0.333 0.000 0.963 148 Q CA 1.191 56.893 55.803 -0.168 0.000 0.866 148 Q CB 0.155 29.010 28.738 0.194 0.000 0.931 148 Q HN 0.611 nan 8.270 nan 0.000 0.452 149 Y N -1.716 118.560 120.300 -0.040 0.000 2.504 149 Y HA 0.419 4.969 4.550 -0.001 0.000 0.344 149 Y C -0.300 175.684 175.900 0.141 0.000 1.023 149 Y CA -0.733 57.377 58.100 0.017 0.000 1.020 149 Y CB 2.565 41.059 38.460 0.056 0.000 1.282 149 Y HN -0.339 nan 8.280 nan 0.000 0.454 150 T N 1.404 116.113 114.554 0.259 0.000 2.868 150 T HA 0.659 5.008 4.350 -0.001 0.000 0.306 150 T C -2.050 172.781 174.700 0.218 0.000 1.224 150 T CA -0.573 61.738 62.100 0.352 0.000 1.012 150 T CB 1.135 70.161 68.868 0.264 0.000 1.221 150 T HN 0.315 nan 8.240 nan 0.000 0.499 151 V N 4.667 124.698 119.914 0.194 0.000 2.304 151 V HA 0.513 4.632 4.120 -0.001 0.000 0.278 151 V C 0.664 176.830 176.094 0.120 0.000 1.018 151 V CA -0.648 61.708 62.300 0.094 0.000 0.814 151 V CB 0.513 32.324 31.823 -0.020 0.000 1.021 151 V HN 0.790 nan 8.190 nan 0.000 0.440 152 V N 1.221 121.188 119.914 0.089 0.000 3.336 152 V HA 0.651 4.771 4.120 -0.001 0.000 0.314 152 V C 0.054 176.168 176.094 0.034 0.000 1.088 152 V CA -0.697 61.644 62.300 0.067 0.000 1.033 152 V CB 1.490 33.348 31.823 0.058 0.000 1.181 152 V HN 0.647 nan 8.190 nan 0.000 0.449 153 D N -0.120 120.291 120.400 0.019 0.000 2.388 153 D HA 0.209 4.848 4.640 -0.001 0.000 0.254 153 D C 0.729 177.042 176.300 0.023 0.000 1.111 153 D CA -0.325 53.686 54.000 0.018 0.000 0.993 153 D CB 1.847 42.648 40.800 0.002 0.000 1.118 153 D HN 0.804 nan 8.370 nan 0.000 0.502 154 E N 0.506 120.726 120.200 0.033 0.000 2.107 154 E HA -0.143 4.207 4.350 -0.001 0.000 0.191 154 E C 1.168 177.760 176.600 -0.013 0.000 0.982 154 E CA 0.650 57.061 56.400 0.018 0.000 0.809 154 E CB 0.109 29.830 29.700 0.035 0.000 0.756 154 E HN 0.383 nan 8.360 nan 0.000 0.459 155 N N 0.149 118.835 118.700 -0.024 0.000 2.521 155 N HA -0.030 4.710 4.740 -0.001 0.000 0.188 155 N C 0.552 176.033 175.510 -0.048 0.000 1.146 155 N CA 0.781 53.805 53.050 -0.044 0.000 0.893 155 N CB 0.361 38.817 38.487 -0.051 0.000 0.975 155 N HN 0.044 nan 8.380 nan 0.000 0.451 156 A N -0.727 122.073 122.820 -0.032 0.000 2.589 156 A HA 0.457 4.776 4.320 -0.001 0.000 0.283 156 A C -0.251 177.325 177.584 -0.014 0.000 1.187 156 A CA -0.396 51.624 52.037 -0.029 0.000 0.957 156 A CB 0.448 19.438 19.000 -0.016 0.000 1.175 156 A HN 0.113 nan 8.150 nan 0.000 0.532 157 V N 0.084 119.987 119.914 -0.018 0.000 2.789 157 V HA 0.786 4.905 4.120 -0.001 0.000 0.311 157 V C -0.693 175.385 176.094 -0.027 0.000 1.073 157 V CA -0.245 62.049 62.300 -0.010 0.000 0.921 157 V CB 1.826 33.651 31.823 0.003 0.000 1.009 157 V HN 0.625 nan 8.190 nan 0.000 0.426 158 A N 5.140 127.943 122.820 -0.028 0.000 2.337 158 A HA 0.716 5.036 4.320 -0.001 0.000 0.329 158 A C -0.502 177.064 177.584 -0.029 0.000 1.146 158 A CA -0.750 51.264 52.037 -0.038 0.000 0.800 158 A CB 1.134 20.102 19.000 -0.054 0.000 1.220 158 A HN 0.835 nan 8.150 nan 0.000 0.472 159 K N 2.068 122.450 120.400 -0.031 0.000 2.276 159 K HA 0.505 4.825 4.320 -0.001 0.000 0.285 159 K C -0.786 175.799 176.600 -0.025 0.000 1.062 159 K CA -0.141 56.131 56.287 -0.025 0.000 0.918 159 K CB 0.021 32.507 32.500 -0.024 0.000 1.055 159 K HN 0.626 nan 8.250 nan 0.000 0.477 160 I N -0.478 120.079 120.570 -0.021 0.000 3.002 160 I HA 0.334 4.503 4.170 -0.001 0.000 0.310 160 I C -0.234 175.875 176.117 -0.012 0.000 1.087 160 I CA -1.192 60.098 61.300 -0.017 0.000 1.017 160 I CB 1.216 39.207 38.000 -0.015 0.000 1.226 160 I HN 0.419 nan 8.210 nan 0.000 0.443 161 D N 2.522 122.917 120.400 -0.007 0.000 2.570 161 D HA -0.026 4.613 4.640 -0.001 0.000 0.243 161 D C 1.164 177.461 176.300 -0.005 0.000 1.171 161 D CA 0.611 54.607 54.000 -0.007 0.000 0.879 161 D CB 1.327 42.125 40.800 -0.003 0.000 1.143 161 D HN 0.810 nan 8.370 nan 0.000 0.511 162 A N 3.628 126.442 122.820 -0.009 0.000 2.272 162 A HA 0.025 4.344 4.320 -0.001 0.000 0.213 162 A C 1.709 179.289 177.584 -0.006 0.000 1.183 162 A CA 1.468 53.500 52.037 -0.009 0.000 0.719 162 A CB -0.030 18.964 19.000 -0.010 0.000 0.771 162 A HN 0.595 nan 8.150 nan 0.000 0.484 163 A N -1.021 121.796 122.820 -0.005 0.000 2.167 163 A HA 0.371 4.690 4.320 -0.001 0.000 0.208 163 A C 1.128 178.719 177.584 0.011 0.000 1.198 163 A CA 0.313 52.348 52.037 -0.004 0.000 0.863 163 A CB -0.177 18.813 19.000 -0.017 0.000 0.904 163 A HN 0.297 nan 8.150 nan 0.000 0.484 164 S N 3.223 118.938 115.700 0.024 0.000 2.737 164 S HA 0.162 4.631 4.470 -0.001 0.000 0.315 164 S C -2.339 172.289 174.600 0.046 0.000 1.236 164 S CA -0.219 58.014 58.200 0.056 0.000 1.093 164 S CB 0.016 63.246 63.200 0.051 0.000 0.832 164 S HN 0.426 nan 8.310 nan 0.000 0.507 165 P HA 0.082 nan 4.420 nan 0.000 0.259 165 P C 1.024 178.339 177.300 0.026 0.000 1.635 165 P CA -0.113 63.016 63.100 0.048 0.000 1.199 165 P CB -0.116 31.627 31.700 0.071 0.000 1.850 166 L N 1.718 122.946 121.223 0.009 0.000 2.125 166 L HA -0.349 3.990 4.340 -0.001 0.000 0.234 166 L C 2.210 179.074 176.870 -0.009 0.000 1.110 166 L CA 2.242 57.078 54.840 -0.007 0.000 0.832 166 L CB -1.565 40.487 42.059 -0.012 0.000 0.922 166 L HN 0.228 nan 8.230 nan 0.000 0.449 167 E N 0.105 120.308 120.200 0.005 0.000 2.208 167 E HA -0.247 4.102 4.350 -0.001 0.000 0.202 167 E C 1.970 178.563 176.600 -0.011 0.000 1.014 167 E CA 1.757 58.163 56.400 0.009 0.000 0.819 167 E CB -0.220 29.490 29.700 0.017 0.000 0.735 167 E HN 0.571 nan 8.360 nan 0.000 0.469 168 K N -0.402 119.980 120.400 -0.029 0.000 2.240 168 K HA 0.152 4.471 4.320 -0.001 0.000 0.202 168 K C 2.049 178.559 176.600 -0.151 0.000 1.053 168 K CA 0.544 56.786 56.287 -0.075 0.000 0.973 168 K CB 0.139 32.599 32.500 -0.067 0.000 0.924 168 K HN -0.084 nan 8.250 nan 0.000 0.477 169 V N 2.857 122.678 119.914 -0.154 0.000 2.546 169 V HA -0.337 3.782 4.120 -0.001 0.000 0.254 169 V C 2.680 178.687 176.094 -0.145 0.000 1.076 169 V CA 1.946 64.123 62.300 -0.206 0.000 1.087 169 V CB -1.220 30.549 31.823 -0.089 0.000 0.674 169 V HN 0.554 nan 8.190 nan 0.000 0.470 170 C N -0.256 118.994 119.300 -0.084 0.000 2.398 170 C HA -0.205 4.255 4.460 -0.001 0.000 0.279 170 C C 2.454 177.416 174.990 -0.047 0.000 1.250 170 C CA 0.573 59.561 59.018 -0.050 0.000 1.786 170 C CB -1.772 25.953 27.740 -0.026 0.000 2.018 170 C HN 0.547 nan 8.230 nan 0.000 0.494 171 L N 0.731 121.911 121.223 -0.073 0.000 2.189 171 L HA -0.145 4.194 4.340 -0.001 0.000 0.214 171 L C 2.703 179.571 176.870 -0.004 0.000 1.097 171 L CA 1.653 56.469 54.840 -0.040 0.000 0.764 171 L CB -0.654 41.373 42.059 -0.053 0.000 0.900 171 L HN 0.395 nan 8.230 nan 0.000 0.436 172 I N 0.056 120.586 120.570 -0.067 0.000 2.916 172 I HA -0.148 4.021 4.170 -0.001 0.000 0.267 172 I C 2.285 178.468 176.117 0.109 0.000 1.263 172 I CA 0.867 62.148 61.300 -0.031 0.000 1.471 172 I CB -0.585 37.313 38.000 -0.169 0.000 1.089 172 I HN 0.245 nan 8.210 nan 0.000 0.468 173 G N -0.763 108.106 108.800 0.114 0.000 2.776 173 G HA2 -0.090 3.869 3.960 -0.001 0.000 0.209 173 G HA3 -0.090 3.869 3.960 -0.001 0.000 0.209 173 G C 0.868 175.940 174.900 0.285 0.000 1.145 173 G CA 0.787 46.013 45.100 0.209 0.000 0.791 173 G HN 0.535 nan 8.290 nan 0.000 0.530 174 C N -3.310 116.123 119.300 0.223 0.000 3.431 174 C HA 0.294 4.753 4.460 -0.001 0.000 0.186 174 C C 2.815 177.883 174.990 0.131 0.000 2.557 174 C CA 1.334 60.468 59.018 0.193 0.000 1.054 174 C CB -0.732 27.067 27.740 0.099 0.000 1.397 174 C HN 0.484 nan 8.230 nan 0.000 0.651 175 G N 0.889 109.735 108.800 0.077 0.000 2.759 175 G HA2 -0.350 3.610 3.960 -0.001 0.000 0.224 175 G HA3 -0.350 3.610 3.960 -0.001 0.000 0.224 175 G C 1.246 176.198 174.900 0.086 0.000 1.173 175 G CA 2.064 47.201 45.100 0.061 0.000 0.770 175 G HN 0.707 nan 8.290 nan 0.000 0.626 176 F N 1.588 121.511 119.950 -0.044 0.000 2.037 176 F HA 0.007 4.533 4.527 -0.001 0.000 0.291 176 F C 3.140 178.931 175.800 -0.014 0.000 1.137 176 F CA 1.920 59.864 58.000 -0.094 0.000 1.178 176 F CB -0.546 38.308 39.000 -0.244 0.000 0.995 176 F HN 0.176 nan 8.300 nan 0.000 0.472 177 S N -0.087 115.804 115.700 0.319 0.000 2.381 177 S HA -0.294 4.175 4.470 -0.001 0.000 0.230 177 S C 1.927 176.762 174.600 0.392 0.000 1.052 177 S CA 2.087 60.479 58.200 0.321 0.000 1.068 177 S CB -1.029 62.358 63.200 0.313 0.000 0.918 177 S HN 0.523 nan 8.310 nan 0.000 0.448 178 T N 1.520 116.247 114.554 0.289 0.000 2.569 178 T HA -0.090 4.259 4.350 -0.001 0.000 0.263 178 T C 2.098 176.870 174.700 0.121 0.000 1.074 178 T CA 1.514 63.750 62.100 0.226 0.000 1.176 178 T CB -1.165 67.792 68.868 0.148 0.000 0.863 178 T HN 0.561 nan 8.240 nan 0.000 0.410 179 G N -0.192 108.614 108.800 0.011 0.000 2.446 179 G HA2 -0.269 3.690 3.960 -0.001 0.000 0.217 179 G HA3 -0.269 3.690 3.960 -0.001 0.000 0.217 179 G C 1.383 176.188 174.900 -0.159 0.000 1.168 179 G CA 1.078 46.111 45.100 -0.111 0.000 0.771 179 G HN 0.515 nan 8.290 nan 0.000 0.551 180 Y N 1.662 121.791 120.300 -0.284 0.000 2.036 180 Y HA -0.104 4.446 4.550 -0.001 0.000 0.273 180 Y C 2.926 178.816 175.900 -0.017 0.000 1.135 180 Y CA 2.178 60.133 58.100 -0.241 0.000 1.106 180 Y CB -0.733 37.545 38.460 -0.304 0.000 0.976 180 Y HN 0.127 nan 8.280 nan 0.000 0.483 181 G N -1.353 107.651 108.800 0.341 0.000 2.462 181 G HA2 -0.252 3.707 3.960 -0.001 0.000 0.220 181 G HA3 -0.252 3.707 3.960 -0.001 0.000 0.220 181 G C 1.798 176.663 174.900 -0.058 0.000 1.121 181 G CA 1.100 46.272 45.100 0.120 0.000 0.758 181 G HN 0.465 nan 8.290 nan 0.000 0.559 182 S N 0.671 116.356 115.700 -0.025 0.000 2.383 182 S HA -0.019 4.450 4.470 -0.001 0.000 0.229 182 S C 2.622 177.215 174.600 -0.011 0.000 1.030 182 S CA 1.303 59.502 58.200 -0.003 0.000 1.002 182 S CB -0.207 62.977 63.200 -0.027 0.000 0.829 182 S HN 0.638 nan 8.310 nan 0.000 0.467 183 A N 0.788 123.474 122.820 -0.223 0.000 1.878 183 A HA 0.153 4.472 4.320 -0.001 0.000 0.215 183 A C 2.240 179.701 177.584 -0.205 0.000 1.310 183 A CA 0.781 52.706 52.037 -0.187 0.000 0.612 183 A CB -1.167 17.624 19.000 -0.349 0.000 0.989 183 A HN 0.241 nan 8.150 nan 0.000 0.472 184 V N 1.068 120.783 119.914 -0.332 0.000 2.317 184 V HA -0.311 3.808 4.120 -0.001 0.000 0.251 184 V C 2.196 178.166 176.094 -0.206 0.000 1.065 184 V CA 2.665 64.781 62.300 -0.306 0.000 1.049 184 V CB -0.902 30.590 31.823 -0.553 0.000 0.651 184 V HN 0.641 nan 8.190 nan 0.000 0.450 185 N N -1.075 117.491 118.700 -0.224 0.000 2.511 185 N HA 0.003 4.742 4.740 -0.001 0.000 0.190 185 N C 1.426 176.844 175.510 -0.154 0.000 1.037 185 N CA 1.548 54.455 53.050 -0.238 0.000 0.895 185 N CB 0.083 38.305 38.487 -0.441 0.000 1.149 185 N HN 0.426 nan 8.380 nan 0.000 0.437 186 V N -2.037 117.817 119.914 -0.100 0.000 3.085 186 V HA 0.437 4.556 4.120 -0.001 0.000 0.245 186 V C 1.973 178.067 176.094 0.000 0.000 1.114 186 V CA 0.847 63.123 62.300 -0.039 0.000 1.108 186 V CB -0.738 31.081 31.823 -0.006 0.000 0.798 186 V HN 0.144 nan 8.190 nan 0.000 0.471 187 A N -0.326 122.510 122.820 0.026 0.000 2.014 187 A HA 0.018 4.337 4.320 -0.001 0.000 0.218 187 A C 1.236 178.743 177.584 -0.130 0.000 1.163 187 A CA 1.056 53.103 52.037 0.016 0.000 0.652 187 A CB -0.328 18.692 19.000 0.032 0.000 0.808 187 A HN 0.496 nan 8.150 nan 0.000 0.449 188 K N -1.055 119.226 120.400 -0.199 0.000 3.239 188 K HA -0.107 4.213 4.320 -0.001 0.000 0.270 188 K C -0.388 175.945 176.600 -0.445 0.000 1.083 188 K CA 0.669 56.831 56.287 -0.209 0.000 0.782 188 K CB -2.806 29.651 32.500 -0.070 0.000 1.290 188 K HN 0.293 nan 8.250 nan 0.000 0.474 189 V N 2.268 121.781 119.914 -0.668 0.000 2.441 189 V HA -0.071 4.048 4.120 -0.001 0.000 0.279 189 V C 1.632 177.535 176.094 -0.319 0.000 0.990 189 V CA 0.964 62.735 62.300 -0.881 0.000 1.116 189 V CB -0.056 31.462 31.823 -0.507 0.000 0.977 189 V HN 0.543 nan 8.190 nan 0.000 0.470 190 T N 5.158 119.639 114.554 -0.121 0.000 2.868 190 T HA 0.392 4.742 4.350 -0.001 0.000 0.292 190 T C -2.317 172.420 174.700 0.061 0.000 1.028 190 T CA -1.736 60.387 62.100 0.039 0.000 1.059 190 T CB 1.244 70.197 68.868 0.141 0.000 0.991 190 T HN 0.403 nan 8.240 nan 0.000 0.531 191 P HA 0.316 nan 4.420 nan 0.000 0.269 191 P C 0.813 178.147 177.300 0.057 0.000 1.215 191 P CA 0.678 63.803 63.100 0.042 0.000 0.780 191 P CB 0.106 31.824 31.700 0.029 0.000 0.898 192 G N 1.004 109.834 108.800 0.051 0.000 2.371 192 G HA2 -0.152 3.808 3.960 -0.001 0.000 0.299 192 G HA3 -0.152 3.808 3.960 -0.001 0.000 0.299 192 G C 0.231 175.170 174.900 0.065 0.000 1.014 192 G CA 0.436 45.566 45.100 0.049 0.000 1.097 192 G HN 0.700 nan 8.290 nan 0.000 0.512 193 S N -1.405 114.353 115.700 0.098 0.000 2.801 193 S HA 0.913 5.382 4.470 -0.001 0.000 0.312 193 S C -0.191 174.482 174.600 0.121 0.000 1.112 193 S CA -0.105 58.175 58.200 0.133 0.000 0.943 193 S CB 2.425 65.795 63.200 0.283 0.000 1.269 193 S HN 0.666 nan 8.310 nan 0.000 0.558 194 T N 0.592 115.224 114.554 0.129 0.000 2.848 194 T HA 0.661 5.010 4.350 -0.001 0.000 0.285 194 T C -0.843 173.955 174.700 0.163 0.000 0.995 194 T CA -0.462 61.702 62.100 0.106 0.000 0.970 194 T CB 0.521 69.419 68.868 0.049 0.000 0.976 194 T HN 0.829 nan 8.240 nan 0.000 0.441 195 C N 2.049 121.461 119.300 0.187 0.000 2.779 195 C HA 1.001 5.460 4.460 -0.001 0.000 0.314 195 C C 0.188 175.307 174.990 0.214 0.000 1.231 195 C CA -0.928 58.243 59.018 0.255 0.000 1.652 195 C CB 1.110 29.062 27.740 0.354 0.000 2.198 195 C HN 1.057 nan 8.230 nan 0.000 0.483 196 A N 0.943 123.911 122.820 0.248 0.000 2.371 196 A HA 0.849 5.168 4.320 -0.001 0.000 0.311 196 A C -1.323 176.519 177.584 0.430 0.000 1.068 196 A CA -0.332 51.878 52.037 0.290 0.000 0.744 196 A CB 1.065 20.244 19.000 0.299 0.000 1.239 196 A HN 0.783 nan 8.150 nan 0.000 0.435 197 V N 2.616 122.786 119.914 0.426 0.000 2.443 197 V HA 0.391 4.510 4.120 -0.001 0.000 0.293 197 V C -1.400 174.982 176.094 0.480 0.000 1.021 197 V CA -0.323 62.239 62.300 0.437 0.000 0.848 197 V CB 1.076 33.035 31.823 0.227 0.000 0.998 197 V HN 0.708 nan 8.190 nan 0.000 0.424 198 F N 3.461 123.501 119.950 0.151 0.000 2.375 198 F HA 0.765 5.291 4.527 -0.001 0.000 0.362 198 F C 0.919 176.789 175.800 0.117 0.000 1.129 198 F CA -0.544 57.527 58.000 0.118 0.000 1.154 198 F CB 1.109 40.171 39.000 0.103 0.000 1.205 198 F HN 0.732 nan 8.300 nan 0.000 0.513 199 G N 3.721 112.654 108.800 0.223 0.000 2.931 199 G HA2 0.058 4.017 3.960 -0.001 0.000 0.675 199 G HA3 0.058 4.017 3.960 -0.001 0.000 0.675 199 G C -1.179 173.804 174.900 0.140 0.000 1.339 199 G CA -1.139 44.064 45.100 0.173 0.000 0.866 199 G HN 0.534 nan 8.290 nan 0.000 0.616 200 L N 2.214 123.510 121.223 0.122 0.000 3.059 200 L HA 0.497 4.836 4.340 -0.001 0.000 0.298 200 L C 1.161 178.079 176.870 0.079 0.000 1.304 200 L CA -0.002 54.902 54.840 0.106 0.000 0.855 200 L CB 0.722 42.868 42.059 0.146 0.000 1.266 200 L HN 0.800 nan 8.230 nan 0.000 0.572 201 G N -1.162 107.680 108.800 0.069 0.000 2.491 201 G HA2 0.455 4.414 3.960 -0.001 0.000 0.327 201 G HA3 0.455 4.414 3.960 -0.001 0.000 0.327 201 G C 0.991 175.914 174.900 0.038 0.000 1.189 201 G CA 0.152 45.285 45.100 0.054 0.000 0.956 201 G HN 0.271 nan 8.290 nan 0.000 0.491 202 G N -0.527 108.290 108.800 0.030 0.000 2.869 202 G HA2 -0.365 3.594 3.960 -0.001 0.000 0.240 202 G HA3 -0.365 3.594 3.960 -0.001 0.000 0.240 202 G C 1.738 176.640 174.900 0.003 0.000 1.143 202 G CA 2.136 47.249 45.100 0.021 0.000 0.749 202 G HN 1.086 nan 8.290 nan 0.000 0.646 203 V N 1.394 121.308 119.914 0.001 0.000 2.358 203 V HA 0.076 4.196 4.120 -0.001 0.000 0.246 203 V C 2.920 178.988 176.094 -0.043 0.000 1.047 203 V CA 2.795 65.083 62.300 -0.020 0.000 1.035 203 V CB -0.951 30.872 31.823 0.000 0.000 0.658 203 V HN 0.492 nan 8.190 nan 0.000 0.452 204 G N -0.125 108.670 108.800 -0.008 0.000 2.446 204 G HA2 -0.257 3.702 3.960 -0.001 0.000 0.217 204 G HA3 -0.257 3.702 3.960 -0.001 0.000 0.217 204 G C 1.494 176.370 174.900 -0.040 0.000 1.168 204 G CA 1.276 46.372 45.100 -0.006 0.000 0.771 204 G HN 0.483 nan 8.290 nan 0.000 0.551 205 L N 1.190 122.401 121.223 -0.020 0.000 2.131 205 L HA -0.004 4.335 4.340 -0.001 0.000 0.210 205 L C 3.054 179.871 176.870 -0.088 0.000 1.092 205 L CA 1.641 56.468 54.840 -0.022 0.000 0.759 205 L CB -0.304 41.763 42.059 0.014 0.000 0.903 205 L HN 0.164 nan 8.230 nan 0.000 0.435 206 S N -0.874 114.733 115.700 -0.155 0.000 2.428 206 S HA -0.065 4.404 4.470 -0.001 0.000 0.230 206 S C 2.143 176.565 174.600 -0.296 0.000 1.014 206 S CA 0.827 58.827 58.200 -0.332 0.000 0.957 206 S CB -0.283 62.632 63.200 -0.476 0.000 0.784 206 S HN 0.504 nan 8.310 nan 0.000 0.499 207 A N 1.289 123.957 122.820 -0.252 0.000 1.930 207 A HA 0.017 4.337 4.320 -0.001 0.000 0.217 207 A C 2.292 179.683 177.584 -0.321 0.000 1.175 207 A CA 1.117 52.933 52.037 -0.369 0.000 0.627 207 A CB -0.814 17.924 19.000 -0.436 0.000 0.815 207 A HN 0.323 nan 8.150 nan 0.000 0.443 208 V N 0.102 119.910 119.914 -0.176 0.000 2.255 208 V HA -0.365 3.755 4.120 -0.001 0.000 0.247 208 V C 2.660 178.708 176.094 -0.078 0.000 1.051 208 V CA 2.414 64.661 62.300 -0.089 0.000 1.018 208 V CB -0.735 31.074 31.823 -0.023 0.000 0.641 208 V HN 0.583 nan 8.190 nan 0.000 0.445 209 M N 0.006 119.564 119.600 -0.069 0.000 2.082 209 M HA -0.172 4.308 4.480 -0.001 0.000 0.258 209 M C 2.267 178.548 176.300 -0.032 0.000 1.069 209 M CA 2.300 57.596 55.300 -0.007 0.000 1.102 209 M CB -1.001 31.606 32.600 0.012 0.000 1.336 209 M HN 0.540 nan 8.290 nan 0.000 0.404 210 G N -0.592 108.100 108.800 -0.179 0.000 2.421 210 G HA2 -0.217 3.743 3.960 -0.001 0.000 0.216 210 G HA3 -0.217 3.743 3.960 -0.001 0.000 0.216 210 G C 1.468 176.200 174.900 -0.280 0.000 1.171 210 G CA 1.067 45.923 45.100 -0.406 0.000 0.775 210 G HN 0.495 nan 8.290 nan 0.000 0.543 211 C N -0.036 119.139 119.300 -0.208 0.000 2.422 211 C HA 0.074 4.533 4.460 -0.001 0.000 0.279 211 C C 2.681 177.642 174.990 -0.049 0.000 1.305 211 C CA 1.073 60.028 59.018 -0.106 0.000 1.757 211 C CB -0.572 27.157 27.740 -0.018 0.000 1.962 211 C HN 0.540 nan 8.230 nan 0.000 0.499 212 K N 1.113 121.497 120.400 -0.027 0.000 2.044 212 K HA -0.027 4.292 4.320 -0.001 0.000 0.204 212 K C 2.223 178.837 176.600 0.023 0.000 1.049 212 K CA 1.234 57.530 56.287 0.016 0.000 0.945 212 K CB -0.297 32.228 32.500 0.042 0.000 0.724 212 K HN 0.356 nan 8.250 nan 0.000 0.440 213 A N 1.181 124.019 122.820 0.029 0.000 1.986 213 A HA -0.171 4.149 4.320 -0.001 0.000 0.220 213 A C 2.236 179.830 177.584 0.016 0.000 1.171 213 A CA 2.022 54.099 52.037 0.067 0.000 0.640 213 A CB -0.721 18.358 19.000 0.132 0.000 0.811 213 A HN 0.481 nan 8.150 nan 0.000 0.451 214 A N -1.873 120.918 122.820 -0.049 0.000 2.066 214 A HA 0.370 4.690 4.320 -0.001 0.000 0.218 214 A C 1.811 179.382 177.584 -0.021 0.000 1.157 214 A CA 1.433 53.436 52.037 -0.057 0.000 0.670 214 A CB -0.851 18.076 19.000 -0.121 0.000 0.804 214 A HN 2.041 nan 8.150 nan 0.000 0.453 215 G N -1.887 106.912 108.800 -0.002 0.000 2.270 215 G HA2 0.229 4.188 3.960 -0.001 0.000 0.224 215 G HA3 0.229 4.188 3.960 -0.001 0.000 0.224 215 G C 0.177 175.094 174.900 0.028 0.000 1.079 215 G CA 0.199 45.310 45.100 0.018 0.000 0.807 215 G HN 1.424 nan 8.290 nan 0.000 0.492 216 A N -0.560 122.280 122.820 0.033 0.000 2.304 216 A HA 0.933 5.252 4.320 -0.001 0.000 0.271 216 A C 1.422 179.041 177.584 0.058 0.000 1.091 216 A CA 0.639 52.714 52.037 0.064 0.000 0.812 216 A CB 1.013 20.068 19.000 0.092 0.000 1.056 216 A HN 1.751 nan 8.150 nan 0.000 0.489 217 A N 1.015 123.872 122.820 0.063 0.000 2.014 217 A HA 0.270 4.589 4.320 -0.001 0.000 0.210 217 A C 1.187 178.800 177.584 0.048 0.000 1.188 217 A CA 0.478 52.544 52.037 0.048 0.000 0.731 217 A CB 0.113 19.137 19.000 0.041 0.000 0.858 217 A HN 0.707 nan 8.150 nan 0.000 0.464 218 R N -0.359 120.175 120.500 0.057 0.000 2.599 218 R HA 0.679 5.018 4.340 -0.001 0.000 0.295 218 R C -1.668 174.671 176.300 0.066 0.000 0.963 218 R CA -0.337 55.792 56.100 0.049 0.000 0.883 218 R CB 1.599 31.924 30.300 0.041 0.000 1.171 218 R HN 0.265 nan 8.270 nan 0.000 0.450 219 I N 5.019 125.622 120.570 0.056 0.000 2.439 219 I HA 0.373 4.542 4.170 -0.001 0.000 0.285 219 I C -0.391 175.753 176.117 0.046 0.000 1.021 219 I CA -0.565 60.777 61.300 0.071 0.000 1.091 219 I CB 1.835 39.871 38.000 0.060 0.000 1.242 219 I HN 0.416 nan 8.210 nan 0.000 0.439 220 I N 5.625 126.232 120.570 0.061 0.000 2.330 220 I HA 0.476 4.645 4.170 -0.001 0.000 0.289 220 I C 0.376 176.507 176.117 0.025 0.000 1.001 220 I CA -0.482 60.829 61.300 0.018 0.000 1.193 220 I CB 1.716 39.732 38.000 0.026 0.000 1.345 220 I HN 0.605 nan 8.210 nan 0.000 0.461 221 A N 7.219 130.009 122.820 -0.050 0.000 2.444 221 A HA 0.537 4.856 4.320 -0.001 0.000 0.332 221 A C -0.290 177.221 177.584 -0.123 0.000 1.430 221 A CA -0.427 51.586 52.037 -0.040 0.000 0.975 221 A CB 0.265 19.241 19.000 -0.039 0.000 1.147 221 A HN 0.485 nan 8.150 nan 0.000 0.524 222 V N 3.147 122.981 119.914 -0.133 0.000 2.455 222 V HA 0.380 4.499 4.120 -0.001 0.000 0.273 222 V C -0.226 175.833 176.094 -0.058 0.000 1.045 222 V CA 0.282 62.431 62.300 -0.251 0.000 0.976 222 V CB 0.909 32.270 31.823 -0.771 0.000 0.993 222 V HN 0.937 nan 8.190 nan 0.000 0.475 223 D N 2.401 122.896 120.400 0.159 0.000 2.803 223 D HA 0.294 4.933 4.640 -0.001 0.000 0.218 223 D C 0.470 176.895 176.300 0.208 0.000 1.245 223 D CA -0.532 53.599 54.000 0.219 0.000 0.821 223 D CB 1.580 42.573 40.800 0.321 0.000 1.626 223 D HN 0.367 nan 8.370 nan 0.000 0.487 224 I N 0.841 121.462 120.570 0.085 0.000 2.584 224 I HA 0.205 4.374 4.170 -0.001 0.000 0.255 224 I C 0.593 176.671 176.117 -0.064 0.000 1.145 224 I CA 0.208 61.530 61.300 0.036 0.000 1.462 224 I CB -0.086 37.933 38.000 0.033 0.000 1.102 224 I HN 0.256 nan 8.210 nan 0.000 0.433 225 N N 2.614 121.251 118.700 -0.104 0.000 2.508 225 N HA 0.007 4.746 4.740 -0.001 0.000 0.253 225 N C 1.055 176.300 175.510 -0.442 0.000 1.145 225 N CA -0.159 52.782 53.050 -0.181 0.000 0.973 225 N CB 0.540 38.971 38.487 -0.094 0.000 1.305 225 N HN 0.253 nan 8.380 nan 0.000 0.506 226 K N 3.273 123.335 120.400 -0.562 0.000 2.049 226 K HA -0.302 4.017 4.320 -0.001 0.000 0.219 226 K C 0.763 176.902 176.600 -0.768 0.000 1.056 226 K CA 2.537 58.249 56.287 -0.959 0.000 0.946 226 K CB -0.057 32.194 32.500 -0.415 0.000 0.723 226 K HN 0.566 nan 8.250 nan 0.000 0.453 227 D N -0.209 119.988 120.400 -0.339 0.000 2.244 227 D HA -0.210 4.429 4.640 -0.001 0.000 0.197 227 D C 1.701 177.940 176.300 -0.102 0.000 1.006 227 D CA 1.462 55.363 54.000 -0.164 0.000 0.888 227 D CB 0.119 40.863 40.800 -0.094 0.000 0.912 227 D HN 0.207 nan 8.370 nan 0.000 0.452 228 K N -0.193 120.124 120.400 -0.138 0.000 2.097 228 K HA -0.105 4.214 4.320 -0.001 0.000 0.206 228 K C 1.910 178.604 176.600 0.157 0.000 1.049 228 K CA 0.525 56.817 56.287 0.009 0.000 0.933 228 K CB -0.493 32.024 32.500 0.028 0.000 0.717 228 K HN 0.262 nan 8.250 nan 0.000 0.442 229 F N 1.503 121.467 119.950 0.024 0.000 2.147 229 F HA -0.228 4.298 4.527 -0.001 0.000 0.301 229 F C 2.499 178.313 175.800 0.024 0.000 1.084 229 F CA 0.736 58.750 58.000 0.024 0.000 1.268 229 F CB -1.574 37.439 39.000 0.022 0.000 1.009 229 F HN 0.030 nan 8.300 nan 0.000 0.486 230 A N 0.156 123.097 122.820 0.202 0.000 1.873 230 A HA -0.225 4.094 4.320 -0.001 0.000 0.218 230 A C 2.454 180.097 177.584 0.099 0.000 1.193 230 A CA 1.816 53.925 52.037 0.120 0.000 0.629 230 A CB -0.585 18.460 19.000 0.075 0.000 0.826 230 A HN 0.147 nan 8.150 nan 0.000 0.447 231 K N -0.442 120.014 120.400 0.093 0.000 1.991 231 K HA -0.112 4.207 4.320 -0.001 0.000 0.212 231 K C 2.388 179.039 176.600 0.084 0.000 1.049 231 K CA 1.407 57.741 56.287 0.078 0.000 0.932 231 K CB -0.982 31.560 32.500 0.070 0.000 0.717 231 K HN 0.447 nan 8.250 nan 0.000 0.441 232 A N 2.365 125.250 122.820 0.109 0.000 1.903 232 A HA -0.261 4.058 4.320 -0.001 0.000 0.219 232 A C 2.183 179.805 177.584 0.063 0.000 1.191 232 A CA 1.934 54.028 52.037 0.095 0.000 0.638 232 A CB -0.379 18.703 19.000 0.136 0.000 0.823 232 A HN 0.178 nan 8.150 nan 0.000 0.451 233 K N -0.587 119.854 120.400 0.068 0.000 1.969 233 K HA -0.186 4.133 4.320 -0.001 0.000 0.216 233 K C 2.104 178.732 176.600 0.047 0.000 1.048 233 K CA 1.520 57.834 56.287 0.044 0.000 0.948 233 K CB -0.719 31.814 32.500 0.054 0.000 0.726 233 K HN 0.723 nan 8.250 nan 0.000 0.442 234 E N 1.203 121.436 120.200 0.055 0.000 2.147 234 E HA -0.219 4.131 4.350 -0.001 0.000 0.199 234 E C 2.100 178.734 176.600 0.056 0.000 1.005 234 E CA 1.237 57.668 56.400 0.053 0.000 0.810 234 E CB -0.148 29.585 29.700 0.054 0.000 0.736 234 E HN 0.268 nan 8.360 nan 0.000 0.460 235 L N -1.167 120.092 121.223 0.060 0.000 2.093 235 L HA -0.039 4.300 4.340 -0.001 0.000 0.208 235 L C 2.085 178.991 176.870 0.060 0.000 1.085 235 L CA 1.340 56.219 54.840 0.065 0.000 0.755 235 L CB -0.052 42.045 42.059 0.063 0.000 0.904 235 L HN 0.444 nan 8.230 nan 0.000 0.435 236 G N -2.022 106.807 108.800 0.047 0.000 4.511 236 G HA2 0.114 4.073 3.960 -0.001 0.000 0.220 236 G HA3 0.114 4.073 3.960 -0.001 0.000 0.220 236 G C 0.144 175.063 174.900 0.031 0.000 0.733 236 G CA 0.003 45.128 45.100 0.042 0.000 0.897 236 G HN 0.282 nan 8.290 nan 0.000 0.691 237 A N 0.600 123.435 122.820 0.025 0.000 2.425 237 A HA 0.637 4.956 4.320 -0.001 0.000 0.249 237 A C 1.392 178.979 177.584 0.004 0.000 1.084 237 A CA 1.292 53.334 52.037 0.010 0.000 0.781 237 A CB 0.514 19.506 19.000 -0.012 0.000 1.019 237 A HN 0.260 nan 8.150 nan 0.000 0.490 238 T N 1.111 115.665 114.554 -0.000 0.000 2.818 238 T HA 0.077 4.426 4.350 -0.001 0.000 0.246 238 T C 0.324 175.009 174.700 -0.025 0.000 1.036 238 T CA 1.378 63.477 62.100 -0.001 0.000 1.160 238 T CB -0.125 68.748 68.868 0.008 0.000 0.869 238 T HN 0.847 nan 8.240 nan 0.000 0.419 239 E N 1.310 121.483 120.200 -0.046 0.000 2.283 239 E HA 0.458 4.807 4.350 -0.001 0.000 0.258 239 E C -1.144 175.359 176.600 -0.162 0.000 0.893 239 E CA -0.895 55.456 56.400 -0.083 0.000 0.798 239 E CB 0.680 30.352 29.700 -0.046 0.000 1.242 239 E HN 0.411 nan 8.360 nan 0.000 0.414 240 C N 3.085 122.201 119.300 -0.307 0.000 2.330 240 C HA 0.796 5.255 4.460 -0.001 0.000 0.344 240 C C 0.603 175.190 174.990 -0.672 0.000 1.273 240 C CA -1.051 57.635 59.018 -0.555 0.000 1.879 240 C CB -1.107 26.119 27.740 -0.856 0.000 2.376 240 C HN 0.847 nan 8.230 nan 0.000 0.534 241 I N 1.254 121.567 120.570 -0.428 0.000 2.474 241 I HA 0.495 4.664 4.170 -0.001 0.000 0.294 241 I C -0.472 175.646 176.117 0.001 0.000 1.005 241 I CA -0.398 60.803 61.300 -0.164 0.000 1.113 241 I CB 1.297 39.287 38.000 -0.016 0.000 1.289 241 I HN 0.732 nan 8.210 nan 0.000 0.436 242 N N 6.660 125.532 118.700 0.287 0.000 2.444 242 N HA 0.352 5.091 4.740 -0.001 0.000 0.271 242 N C -2.029 173.658 175.510 0.295 0.000 1.069 242 N CA -1.824 51.473 53.050 0.413 0.000 0.965 242 N CB 1.840 40.568 38.487 0.402 0.000 1.092 242 N HN 0.448 nan 8.380 nan 0.000 0.476 243 P HA -0.121 nan 4.420 nan 0.000 0.215 243 P C 0.855 178.280 177.300 0.208 0.000 1.157 243 P CA 1.528 64.727 63.100 0.165 0.000 0.874 243 P CB 0.383 32.117 31.700 0.058 0.000 0.790 244 Q N -0.765 119.114 119.800 0.132 0.000 2.226 244 Q HA -0.147 4.192 4.340 -0.001 0.000 0.204 244 Q C 1.341 177.368 176.000 0.044 0.000 0.975 244 Q CA 1.273 57.127 55.803 0.085 0.000 0.866 244 Q CB -0.832 27.932 28.738 0.043 0.000 0.915 244 Q HN 0.302 nan 8.270 nan 0.000 0.440 245 D N -1.012 119.381 120.400 -0.013 0.000 2.403 245 D HA -0.113 4.526 4.640 -0.001 0.000 0.227 245 D C -0.419 175.613 176.300 -0.447 0.000 0.995 245 D CA 0.782 54.647 54.000 -0.224 0.000 0.928 245 D CB -0.058 40.560 40.800 -0.304 0.000 0.887 245 D HN 0.272 nan 8.370 nan 0.000 0.529 246 Y N -0.170 120.138 120.300 0.013 0.000 2.457 246 Y HA 0.302 4.852 4.550 -0.001 0.000 0.333 246 Y C 1.602 177.507 175.900 0.008 0.000 1.119 246 Y CA -0.814 57.291 58.100 0.008 0.000 1.143 246 Y CB 1.723 40.185 38.460 0.004 0.000 1.230 246 Y HN -0.442 nan 8.280 nan 0.000 0.469 247 K N 0.751 121.258 120.400 0.178 0.000 2.276 247 K HA 0.052 4.372 4.320 -0.001 0.000 0.198 247 K C 0.244 176.904 176.600 0.101 0.000 1.052 247 K CA 0.281 56.629 56.287 0.102 0.000 0.984 247 K CB 0.411 32.951 32.500 0.066 0.000 0.836 247 K HN 0.536 nan 8.250 nan 0.000 0.490 248 K N 2.302 122.782 120.400 0.133 0.000 2.143 248 K HA 0.201 4.520 4.320 -0.001 0.000 0.272 248 K C -2.667 173.959 176.600 0.043 0.000 1.001 248 K CA -1.892 54.440 56.287 0.075 0.000 0.915 248 K CB 1.135 33.678 32.500 0.072 0.000 1.047 248 K HN -0.286 nan 8.250 nan 0.000 0.458 249 P HA -0.062 nan 4.420 nan 0.000 0.263 249 P C 0.506 177.778 177.300 -0.047 0.000 1.195 249 P CA -0.019 63.080 63.100 -0.002 0.000 0.762 249 P CB 0.375 32.077 31.700 0.004 0.000 0.799 250 I N 3.934 124.468 120.570 -0.060 0.000 2.367 250 I HA -0.350 3.819 4.170 -0.001 0.000 0.256 250 I C 1.692 177.788 176.117 -0.035 0.000 1.132 250 I CA 1.969 63.201 61.300 -0.114 0.000 1.397 250 I CB -0.349 37.599 38.000 -0.087 0.000 1.074 250 I HN 0.405 nan 8.210 nan 0.000 0.435 251 Q N 0.626 120.436 119.800 0.017 0.000 1.917 251 Q HA -0.239 4.100 4.340 -0.001 0.000 0.205 251 Q C 2.141 178.123 176.000 -0.029 0.000 0.988 251 Q CA 2.374 58.186 55.803 0.015 0.000 0.851 251 Q CB -0.669 28.061 28.738 -0.014 0.000 0.916 251 Q HN 0.735 nan 8.270 nan 0.000 0.424 252 E N 0.427 120.602 120.200 -0.042 0.000 2.209 252 E HA -0.173 4.176 4.350 -0.001 0.000 0.196 252 E C 1.976 178.538 176.600 -0.064 0.000 0.993 252 E CA 1.376 57.747 56.400 -0.048 0.000 0.819 252 E CB -0.394 29.284 29.700 -0.037 0.000 0.745 252 E HN 0.119 nan 8.360 nan 0.000 0.477 253 V N 1.563 121.413 119.914 -0.107 0.000 2.255 253 V HA -0.270 3.849 4.120 -0.001 0.000 0.247 253 V C 2.426 178.430 176.094 -0.149 0.000 1.051 253 V CA 1.852 64.040 62.300 -0.187 0.000 1.018 253 V CB -0.379 31.184 31.823 -0.434 0.000 0.641 253 V HN 0.261 nan 8.190 nan 0.000 0.445 254 L N -0.882 120.268 121.223 -0.121 0.000 2.156 254 L HA -0.124 4.215 4.340 -0.001 0.000 0.208 254 L C 2.536 179.385 176.870 -0.035 0.000 1.095 254 L CA 1.409 56.212 54.840 -0.063 0.000 0.770 254 L CB -0.486 41.570 42.059 -0.005 0.000 0.914 254 L HN 0.249 nan 8.230 nan 0.000 0.439 255 K N -0.019 120.358 120.400 -0.039 0.000 2.002 255 K HA -0.200 4.119 4.320 -0.001 0.000 0.209 255 K C 2.000 178.585 176.600 -0.025 0.000 1.048 255 K CA 1.600 57.866 56.287 -0.036 0.000 0.930 255 K CB -0.143 32.327 32.500 -0.051 0.000 0.714 255 K HN 0.366 nan 8.250 nan 0.000 0.438 256 E N 0.828 121.012 120.200 -0.026 0.000 2.058 256 E HA -0.202 4.147 4.350 -0.001 0.000 0.194 256 E C 1.932 178.528 176.600 -0.006 0.000 0.997 256 E CA 1.400 57.792 56.400 -0.014 0.000 0.801 256 E CB -0.123 29.570 29.700 -0.012 0.000 0.746 256 E HN 0.245 nan 8.360 nan 0.000 0.450 257 M N 0.658 120.251 119.600 -0.012 0.000 2.446 257 M HA -0.091 4.388 4.480 -0.001 0.000 0.263 257 M C 1.113 177.413 176.300 0.000 0.000 1.066 257 M CA 1.632 56.929 55.300 -0.005 0.000 1.087 257 M CB 0.116 32.707 32.600 -0.016 0.000 1.406 257 M HN 0.051 nan 8.290 nan 0.000 0.459 258 T N -4.198 110.357 114.554 0.001 0.000 3.145 258 T HA 0.230 4.580 4.350 -0.001 0.000 0.281 258 T C -0.166 174.543 174.700 0.016 0.000 1.003 258 T CA -0.249 61.856 62.100 0.008 0.000 0.901 258 T CB -0.026 68.847 68.868 0.009 0.000 1.112 258 T HN 0.479 nan 8.240 nan 0.000 0.535 259 D N 1.555 121.966 120.400 0.018 0.000 2.800 259 D HA -0.126 4.514 4.640 -0.001 0.000 0.248 259 D C 1.126 177.470 176.300 0.073 0.000 1.091 259 D CA 0.938 54.956 54.000 0.031 0.000 0.746 259 D CB -1.597 39.216 40.800 0.022 0.000 1.062 259 D HN 0.992 nan 8.370 nan 0.000 0.431 260 G N -0.502 108.320 108.800 0.036 0.000 2.153 260 G HA2 0.082 4.041 3.960 -0.001 0.000 0.252 260 G HA3 0.082 4.041 3.960 -0.001 0.000 0.252 260 G C 0.550 175.442 174.900 -0.014 0.000 0.994 260 G CA 0.577 45.680 45.100 0.005 0.000 0.698 260 G HN 1.506 nan 8.290 nan 0.000 0.521 261 G N -2.532 106.282 108.800 0.023 0.000 2.277 261 G HA2 0.480 4.439 3.960 -0.001 0.000 0.272 261 G HA3 0.480 4.439 3.960 -0.001 0.000 0.272 261 G C -0.516 174.390 174.900 0.011 0.000 1.692 261 G CA 0.214 45.312 45.100 -0.004 0.000 0.926 261 G HN 1.516 nan 8.290 nan 0.000 0.720 262 V N 1.446 121.347 119.914 -0.022 0.000 3.133 262 V HA 0.360 4.479 4.120 -0.001 0.000 0.305 262 V C 0.993 177.024 176.094 -0.105 0.000 1.084 262 V CA 0.456 62.740 62.300 -0.028 0.000 1.089 262 V CB 1.270 33.098 31.823 0.008 0.000 1.073 262 V HN 0.803 nan 8.190 nan 0.000 0.477 263 D N 2.620 122.926 120.400 -0.157 0.000 2.183 263 D HA 0.061 4.700 4.640 -0.001 0.000 0.205 263 D C -0.258 175.574 176.300 -0.779 0.000 0.962 263 D CA 1.435 55.168 54.000 -0.444 0.000 0.849 263 D CB 0.250 40.754 40.800 -0.493 0.000 0.978 263 D HN 0.408 nan 8.370 nan 0.000 0.488 264 F N 0.099 119.978 119.950 -0.118 0.000 2.539 264 F HA 0.345 4.871 4.527 -0.001 0.000 0.318 264 F C -0.002 175.561 175.800 -0.394 0.000 1.135 264 F CA -0.811 57.024 58.000 -0.275 0.000 0.915 264 F CB 2.315 41.178 39.000 -0.228 0.000 1.176 264 F HN -0.408 nan 8.300 nan 0.000 0.440 265 S N 3.275 118.731 115.700 -0.406 0.000 2.500 265 S HA 0.847 5.316 4.470 -0.001 0.000 0.301 265 S C -1.348 172.906 174.600 -0.577 0.000 1.092 265 S CA -0.383 57.597 58.200 -0.368 0.000 1.030 265 S CB 0.508 63.528 63.200 -0.299 0.000 1.031 265 S HN 0.361 nan 8.310 nan 0.000 0.483 266 F N 1.837 121.787 119.950 -0.001 0.000 2.563 266 F HA 0.507 5.033 4.527 -0.001 0.000 0.316 266 F C 0.241 176.038 175.800 -0.004 0.000 1.076 266 F CA -0.824 57.186 58.000 0.017 0.000 0.921 266 F CB 1.527 40.557 39.000 0.050 0.000 1.209 266 F HN 0.423 nan 8.300 nan 0.000 0.462 267 E N 2.196 122.508 120.200 0.187 0.000 2.102 267 E HA 0.444 4.794 4.350 -0.001 0.000 0.263 267 E C -1.385 175.326 176.600 0.185 0.000 0.894 267 E CA -0.312 56.177 56.400 0.148 0.000 0.746 267 E CB 1.567 31.314 29.700 0.080 0.000 1.129 267 E HN 0.549 nan 8.360 nan 0.000 0.416 268 V N 6.884 126.915 119.914 0.196 0.000 2.611 268 V HA 0.273 4.392 4.120 -0.001 0.000 0.286 268 V C 0.605 176.785 176.094 0.144 0.000 1.118 268 V CA -0.026 62.361 62.300 0.145 0.000 1.334 268 V CB -0.612 31.274 31.823 0.105 0.000 1.555 268 V HN 0.653 nan 8.190 nan 0.000 0.594 269 I N 0.407 121.070 120.570 0.156 0.000 3.789 269 I HA 0.632 4.801 4.170 -0.001 0.000 0.263 269 I C 1.732 177.946 176.117 0.161 0.000 1.013 269 I CA 0.499 61.893 61.300 0.158 0.000 2.054 269 I CB 0.537 38.639 38.000 0.171 0.000 1.612 269 I HN 0.401 nan 8.210 nan 0.000 0.449 270 G N 1.034 109.917 108.800 0.139 0.000 2.425 270 G HA2 -0.084 3.875 3.960 -0.001 0.000 0.177 270 G HA3 -0.084 3.875 3.960 -0.001 0.000 0.177 270 G C 0.017 174.962 174.900 0.074 0.000 0.999 270 G CA -0.663 44.503 45.100 0.110 0.000 0.723 270 G HN 0.024 nan 8.290 nan 0.000 0.491 271 R N 0.568 121.123 120.500 0.092 0.000 2.389 271 R HA 0.449 4.788 4.340 -0.001 0.000 0.295 271 R C 1.388 177.734 176.300 0.076 0.000 1.075 271 R CA -0.496 55.650 56.100 0.077 0.000 1.005 271 R CB 1.071 31.428 30.300 0.095 0.000 0.987 271 R HN 0.178 nan 8.270 nan 0.000 0.452 272 L N 2.803 124.061 121.223 0.058 0.000 2.079 272 L HA -0.258 4.081 4.340 -0.001 0.000 0.210 272 L C 1.915 178.831 176.870 0.076 0.000 1.081 272 L CA 1.881 56.759 54.840 0.063 0.000 0.752 272 L CB -0.363 41.724 42.059 0.047 0.000 0.896 272 L HN 0.680 nan 8.230 nan 0.000 0.433 273 D N -1.793 118.650 120.400 0.071 0.000 2.106 273 D HA -0.236 4.404 4.640 -0.001 0.000 0.191 273 D C 1.783 178.139 176.300 0.093 0.000 0.997 273 D CA 2.179 56.224 54.000 0.074 0.000 0.834 273 D CB -1.036 39.808 40.800 0.073 0.000 0.956 273 D HN 0.298 nan 8.370 nan 0.000 0.448 274 T N 0.885 115.511 114.554 0.121 0.000 2.833 274 T HA -0.067 4.283 4.350 -0.001 0.000 0.269 274 T C 2.184 176.925 174.700 0.069 0.000 1.054 274 T CA 1.180 63.376 62.100 0.160 0.000 1.135 274 T CB -0.239 68.757 68.868 0.214 0.000 0.869 274 T HN 0.184 nan 8.240 nan 0.000 0.466 275 M N 0.155 119.805 119.600 0.084 0.000 2.159 275 M HA -0.020 4.459 4.480 -0.001 0.000 0.263 275 M C 2.453 178.798 176.300 0.076 0.000 1.063 275 M CA 1.369 56.733 55.300 0.106 0.000 1.110 275 M CB -0.435 32.268 32.600 0.172 0.000 1.374 275 M HN 0.179 nan 8.290 nan 0.000 0.411 276 M N -0.042 119.590 119.600 0.054 0.000 2.156 276 M HA -0.072 4.407 4.480 -0.001 0.000 0.264 276 M C 2.520 178.769 176.300 -0.086 0.000 1.067 276 M CA 1.572 56.858 55.300 -0.023 0.000 1.131 276 M CB -0.914 31.691 32.600 0.007 0.000 1.368 276 M HN 0.334 nan 8.290 nan 0.000 0.416 277 A N -0.247 122.558 122.820 -0.026 0.000 1.908 277 A HA -0.162 4.157 4.320 -0.001 0.000 0.218 277 A C 2.365 179.855 177.584 -0.156 0.000 1.181 277 A CA 2.334 54.378 52.037 0.010 0.000 0.627 277 A CB -0.865 18.262 19.000 0.213 0.000 0.818 277 A HN 0.510 nan 8.150 nan 0.000 0.445 278 S N -0.491 114.971 115.700 -0.396 0.000 2.402 278 S HA -0.063 4.406 4.470 -0.001 0.000 0.229 278 S C 1.836 176.205 174.600 -0.384 0.000 1.021 278 S CA 1.033 58.855 58.200 -0.630 0.000 0.974 278 S CB -0.305 62.509 63.200 -0.644 0.000 0.800 278 S HN 0.507 nan 8.310 nan 0.000 0.484 279 L N 1.478 122.493 121.223 -0.347 0.000 2.005 279 L HA 0.022 4.361 4.340 -0.001 0.000 0.207 279 L C 1.967 178.632 176.870 -0.343 0.000 1.072 279 L CA 1.692 56.263 54.840 -0.448 0.000 0.744 279 L CB -0.854 40.766 42.059 -0.732 0.000 0.895 279 L HN 0.334 nan 8.230 nan 0.000 0.433 280 L N 0.223 121.282 121.223 -0.274 0.000 2.191 280 L HA -0.237 4.102 4.340 -0.001 0.000 0.212 280 L C 2.794 179.568 176.870 -0.161 0.000 1.103 280 L CA 1.174 55.892 54.840 -0.202 0.000 0.769 280 L CB -0.549 41.420 42.059 -0.151 0.000 0.908 280 L HN 0.575 nan 8.230 nan 0.000 0.438 281 C N -1.544 117.670 119.300 -0.143 0.000 2.626 281 C HA 0.214 4.673 4.460 -0.001 0.000 0.266 281 C C 1.438 176.363 174.990 -0.107 0.000 1.317 281 C CA -1.586 57.380 59.018 -0.088 0.000 1.716 281 C CB -2.180 25.563 27.740 0.005 0.000 1.819 281 C HN 0.584 nan 8.230 nan 0.000 0.578 282 C N 0.077 119.282 119.300 -0.158 0.000 2.366 282 C HA 0.462 4.921 4.460 -0.001 0.000 0.345 282 C C 0.632 175.538 174.990 -0.139 0.000 1.209 282 C CA -0.750 58.176 59.018 -0.153 0.000 2.050 282 C CB -0.089 27.531 27.740 -0.201 0.000 2.359 282 C HN 0.656 nan 8.230 nan 0.000 0.527 283 H N 2.709 121.679 119.070 -0.166 0.000 3.276 283 H HA -0.012 4.543 4.556 -0.002 0.000 0.247 283 H C 1.593 176.843 175.328 -0.131 0.000 0.991 283 H CA 1.630 57.595 56.048 -0.139 0.000 1.431 283 H CB 0.355 30.035 29.762 -0.135 0.000 1.548 283 H HN 1.028 nan 8.280 nan 0.000 0.513 284 E N 3.409 123.344 120.200 -0.442 0.000 2.315 284 E HA -0.294 4.055 4.350 -0.001 0.000 0.215 284 E C 1.060 177.595 176.600 -0.109 0.000 1.069 284 E CA 1.794 58.032 56.400 -0.269 0.000 0.859 284 E CB -0.081 29.451 29.700 -0.280 0.000 0.743 284 E HN 0.529 nan 8.360 nan 0.000 0.469 285 A N -0.011 122.847 122.820 0.062 0.000 2.423 285 A HA 0.348 4.667 4.320 -0.001 0.000 0.246 285 A C 0.986 178.622 177.584 0.088 0.000 1.278 285 A CA 0.138 52.243 52.037 0.112 0.000 0.903 285 A CB -0.188 18.907 19.000 0.159 0.000 0.997 285 A HN 0.765 nan 8.150 nan 0.000 0.510 286 C N -3.509 115.840 119.300 0.083 0.000 2.991 286 C HA 0.479 4.938 4.460 -0.001 0.000 0.365 286 C C 0.651 175.585 174.990 -0.093 0.000 1.896 286 C CA -0.605 58.398 59.018 -0.026 0.000 1.052 286 C CB -1.367 26.330 27.740 -0.072 0.000 1.983 286 C HN 0.663 nan 8.230 nan 0.000 0.673 287 G N 0.862 109.606 108.800 -0.094 0.000 2.451 287 G HA2 0.709 4.668 3.960 -0.001 0.000 0.303 287 G HA3 0.709 4.668 3.960 -0.001 0.000 0.303 287 G C -0.568 174.219 174.900 -0.188 0.000 1.166 287 G CA -0.225 44.770 45.100 -0.175 0.000 0.884 287 G HN 0.508 nan 8.290 nan 0.000 0.514 288 T N 0.129 114.541 114.554 -0.238 0.000 2.841 288 T HA 0.594 4.943 4.350 -0.001 0.000 0.285 288 T C -0.494 174.132 174.700 -0.124 0.000 0.991 288 T CA -0.407 61.621 62.100 -0.121 0.000 0.966 288 T CB 1.660 70.526 68.868 -0.004 0.000 0.962 288 T HN 0.351 nan 8.240 nan 0.000 0.438 289 S N 2.166 117.838 115.700 -0.046 0.000 2.779 289 S HA 0.482 4.951 4.470 -0.001 0.000 0.293 289 S C -0.282 174.388 174.600 0.118 0.000 1.150 289 S CA -0.616 57.563 58.200 -0.035 0.000 1.057 289 S CB 0.953 64.103 63.200 -0.084 0.000 1.021 289 S HN 0.544 nan 8.310 nan 0.000 0.485 290 V N 5.205 125.125 119.914 0.010 0.000 2.439 290 V HA 0.462 4.582 4.120 -0.001 0.000 0.282 290 V C 0.059 176.228 176.094 0.125 0.000 1.039 290 V CA -0.536 61.818 62.300 0.090 0.000 0.913 290 V CB 1.158 33.074 31.823 0.155 0.000 0.983 290 V HN 0.754 nan 8.190 nan 0.000 0.460 291 I N 4.421 125.052 120.570 0.103 0.000 2.396 291 I HA 0.317 4.486 4.170 -0.001 0.000 0.292 291 I C 0.562 176.735 176.117 0.093 0.000 0.999 291 I CA 0.010 61.361 61.300 0.085 0.000 1.310 291 I CB 1.743 39.743 38.000 0.001 0.000 1.404 291 I HN 0.408 nan 8.210 nan 0.000 0.496 292 V N 4.087 124.067 119.914 0.110 0.000 3.368 292 V HA 0.204 4.323 4.120 -0.001 0.000 0.255 292 V C 0.898 177.046 176.094 0.090 0.000 1.466 292 V CA 0.011 62.374 62.300 0.104 0.000 1.095 292 V CB 0.634 32.531 31.823 0.122 0.000 0.899 292 V HN 0.815 nan 8.190 nan 0.000 0.440 293 G N 0.594 109.455 108.800 0.102 0.000 2.415 293 G HA2 0.453 4.412 3.960 -0.001 0.000 0.269 293 G HA3 0.453 4.412 3.960 -0.001 0.000 0.269 293 G C -0.548 174.419 174.900 0.110 0.000 1.209 293 G CA -0.141 45.030 45.100 0.118 0.000 0.835 293 G HN 0.044 nan 8.290 nan 0.000 0.534 294 V N 5.305 125.319 119.914 0.167 0.000 2.387 294 V HA 0.169 4.288 4.120 -0.001 0.000 0.260 294 V C -1.360 174.773 176.094 0.064 0.000 1.054 294 V CA -1.152 61.237 62.300 0.149 0.000 0.967 294 V CB 0.872 32.856 31.823 0.269 0.000 1.036 294 V HN 0.667 nan 8.190 nan 0.000 0.481 295 P HA 0.198 nan 4.420 nan 0.000 0.269 295 P C -2.549 174.703 177.300 -0.081 0.000 1.209 295 P CA -1.111 61.972 63.100 -0.028 0.000 0.776 295 P CB 0.101 31.793 31.700 -0.014 0.000 0.876 296 P HA 0.095 nan 4.420 nan 0.000 0.274 296 P C -0.307 176.961 177.300 -0.054 0.000 1.231 296 P CA -0.318 62.718 63.100 -0.108 0.000 0.790 296 P CB 0.305 31.944 31.700 -0.102 0.000 0.951 297 A N 3.165 125.959 122.820 -0.045 0.000 2.453 297 A HA 0.037 4.356 4.320 -0.001 0.000 0.293 297 A C 1.058 178.632 177.584 -0.017 0.000 1.022 297 A CA 1.069 53.092 52.037 -0.023 0.000 1.078 297 A CB -1.944 17.045 19.000 -0.017 0.000 0.846 297 A HN 0.740 nan 8.150 nan 0.000 0.473 298 S N 0.616 116.307 115.700 -0.014 0.000 3.631 298 S HA -0.228 4.241 4.470 -0.001 0.000 0.366 298 S C -0.244 174.351 174.600 -0.009 0.000 0.993 298 S CA 1.534 59.727 58.200 -0.011 0.000 1.167 298 S CB -2.116 61.080 63.200 -0.007 0.000 0.909 298 S HN 0.966 nan 8.310 nan 0.000 0.478 299 Q N 0.982 120.776 119.800 -0.009 0.000 2.394 299 Q HA 0.424 4.764 4.340 -0.001 0.000 0.259 299 Q C -0.721 175.280 176.000 0.002 0.000 1.021 299 Q CA -0.667 55.134 55.803 -0.002 0.000 0.805 299 Q CB 0.833 29.569 28.738 -0.003 0.000 1.226 299 Q HN 0.449 nan 8.270 nan 0.000 0.476 300 N N 2.746 121.449 118.700 0.005 0.000 2.479 300 N HA 0.335 5.074 4.740 -0.001 0.000 0.285 300 N C -0.436 175.091 175.510 0.028 0.000 1.075 300 N CA -0.255 52.801 53.050 0.010 0.000 0.967 300 N CB 1.101 39.592 38.487 0.006 0.000 1.137 300 N HN 0.397 nan 8.380 nan 0.000 0.472 301 L N 0.095 121.347 121.223 0.047 0.000 2.439 301 L HA 0.354 4.693 4.340 -0.001 0.000 0.261 301 L C 0.901 177.817 176.870 0.077 0.000 1.153 301 L CA -0.290 54.600 54.840 0.083 0.000 0.808 301 L CB 0.704 42.858 42.059 0.159 0.000 1.126 301 L HN 0.401 nan 8.230 nan 0.000 0.460 302 S N 1.907 117.650 115.700 0.073 0.000 2.552 302 S HA 0.750 5.219 4.470 -0.001 0.000 0.314 302 S C -0.784 173.853 174.600 0.061 0.000 1.099 302 S CA -0.589 57.645 58.200 0.055 0.000 1.070 302 S CB 0.694 63.914 63.200 0.033 0.000 0.998 302 S HN 0.449 nan 8.310 nan 0.000 0.474 303 I N 2.610 123.222 120.570 0.069 0.000 2.894 303 I HA 0.619 4.788 4.170 -0.001 0.000 0.302 303 I C -0.980 175.154 176.117 0.027 0.000 1.188 303 I CA -0.811 60.514 61.300 0.042 0.000 1.014 303 I CB 2.157 40.196 38.000 0.066 0.000 1.242 303 I HN 0.508 nan 8.210 nan 0.000 0.430 304 N N 5.085 123.781 118.700 -0.007 0.000 2.426 304 N HA 0.416 5.155 4.740 -0.001 0.000 0.275 304 N C -1.990 173.511 175.510 -0.015 0.000 1.019 304 N CA -1.741 51.304 53.050 -0.009 0.000 0.941 304 N CB 1.994 40.468 38.487 -0.021 0.000 1.123 304 N HN 0.479 nan 8.380 nan 0.000 0.486 305 P HA -0.178 nan 4.420 nan 0.000 0.219 305 P C 1.551 178.839 177.300 -0.020 0.000 1.151 305 P CA 1.211 64.312 63.100 0.002 0.000 0.850 305 P CB 0.213 31.918 31.700 0.008 0.000 0.784 306 M N -1.968 117.613 119.600 -0.031 0.000 2.446 306 M HA -0.087 4.392 4.480 -0.001 0.000 0.263 306 M C 1.744 178.005 176.300 -0.065 0.000 1.066 306 M CA 1.309 56.583 55.300 -0.043 0.000 1.087 306 M CB -1.094 31.480 32.600 -0.042 0.000 1.406 306 M HN 0.090 nan 8.290 nan 0.000 0.459 307 L N -1.391 119.781 121.223 -0.085 0.000 2.395 307 L HA -0.144 4.195 4.340 -0.001 0.000 0.218 307 L C 1.825 178.622 176.870 -0.121 0.000 1.130 307 L CA 0.253 55.017 54.840 -0.128 0.000 0.826 307 L CB -0.325 41.627 42.059 -0.179 0.000 0.941 307 L HN 0.211 nan 8.230 nan 0.000 0.451 308 L N -1.141 120.036 121.223 -0.076 0.000 2.425 308 L HA 0.063 4.402 4.340 -0.001 0.000 0.215 308 L C 2.066 178.918 176.870 -0.030 0.000 1.065 308 L CA 1.042 55.855 54.840 -0.045 0.000 0.842 308 L CB -0.677 41.384 42.059 0.004 0.000 1.033 308 L HN 0.153 nan 8.230 nan 0.000 0.474 309 L N 0.249 121.456 121.223 -0.027 0.000 2.349 309 L HA -0.206 4.134 4.340 -0.001 0.000 0.220 309 L C 2.222 179.077 176.870 -0.025 0.000 1.130 309 L CA 1.612 56.439 54.840 -0.020 0.000 0.791 309 L CB -0.147 41.901 42.059 -0.019 0.000 0.918 309 L HN 0.437 nan 8.230 nan 0.000 0.444 310 T N -4.816 109.715 114.554 -0.037 0.000 3.035 310 T HA 0.237 4.587 4.350 -0.001 0.000 0.259 310 T C 1.349 176.033 174.700 -0.027 0.000 1.078 310 T CA 0.562 62.640 62.100 -0.036 0.000 1.132 310 T CB 0.435 69.269 68.868 -0.056 0.000 0.900 310 T HN 0.398 nan 8.240 nan 0.000 0.480 311 G N 0.625 109.405 108.800 -0.034 0.000 3.288 311 G HA2 -0.013 3.946 3.960 -0.001 0.000 0.219 311 G HA3 -0.013 3.946 3.960 -0.001 0.000 0.219 311 G C 0.075 174.952 174.900 -0.039 0.000 0.944 311 G CA -0.864 44.221 45.100 -0.025 0.000 0.854 311 G HN 0.430 nan 8.290 nan 0.000 0.632 312 R N 1.228 121.689 120.500 -0.065 0.000 2.694 312 R HA 0.495 4.834 4.340 -0.001 0.000 0.268 312 R C 0.208 176.485 176.300 -0.038 0.000 1.061 312 R CA 1.060 57.109 56.100 -0.086 0.000 1.133 312 R CB 0.492 30.700 30.300 -0.154 0.000 1.020 312 R HN 0.300 nan 8.270 nan 0.000 0.475 313 T N -0.979 113.563 114.554 -0.019 0.000 2.847 313 T HA 0.277 4.626 4.350 -0.001 0.000 0.291 313 T C -1.011 173.759 174.700 0.117 0.000 0.998 313 T CA -0.831 61.297 62.100 0.047 0.000 0.967 313 T CB 0.750 69.638 68.868 0.033 0.000 0.954 313 T HN 0.455 nan 8.240 nan 0.000 0.441 314 W N 4.574 125.844 121.300 -0.049 0.000 2.512 314 W HA 0.708 5.368 4.660 -0.001 0.000 0.335 314 W C -0.152 176.343 176.519 -0.040 0.000 1.088 314 W CA -1.336 55.977 57.345 -0.053 0.000 1.236 314 W CB 1.462 30.891 29.460 -0.052 0.000 1.307 314 W HN 1.083 nan 8.180 nan 0.000 0.567 315 K N 2.837 123.299 120.400 0.103 0.000 2.680 315 K HA 0.788 5.107 4.320 -0.001 0.000 0.295 315 K C -0.905 175.660 176.600 -0.058 0.000 1.052 315 K CA -0.971 55.303 56.287 -0.022 0.000 0.863 315 K CB 0.960 33.473 32.500 0.022 0.000 1.549 315 K HN 0.605 nan 8.250 nan 0.000 0.391 316 G N -0.603 108.158 108.800 -0.065 0.000 2.727 316 G HA2 0.831 4.790 3.960 -0.001 0.000 0.289 316 G HA3 0.831 4.790 3.960 -0.001 0.000 0.289 316 G C -1.757 173.131 174.900 -0.021 0.000 1.418 316 G CA -0.546 44.524 45.100 -0.050 0.000 0.818 316 G HN 0.898 nan 8.290 nan 0.000 0.486 317 A N -1.084 121.740 122.820 0.006 0.000 2.594 317 A HA 0.699 5.018 4.320 -0.001 0.000 0.296 317 A C -1.591 176.043 177.584 0.084 0.000 1.056 317 A CA -0.387 51.672 52.037 0.036 0.000 0.693 317 A CB 1.441 20.476 19.000 0.057 0.000 1.278 317 A HN 1.452 nan 8.150 nan 0.000 0.408 318 V N 1.684 121.672 119.914 0.125 0.000 2.715 318 V HA 0.528 4.647 4.120 -0.001 0.000 0.310 318 V C 0.147 176.422 176.094 0.301 0.000 1.054 318 V CA 0.008 62.443 62.300 0.225 0.000 0.928 318 V CB 1.371 33.353 31.823 0.265 0.000 1.007 318 V HN 1.176 nan 8.190 nan 0.000 0.437 319 Y N 3.375 123.835 120.300 0.267 0.000 3.396 319 Y HA -0.268 4.282 4.550 -0.001 0.000 0.214 319 Y C 1.539 177.592 175.900 0.255 0.000 1.203 319 Y CA 1.592 59.806 58.100 0.190 0.000 1.401 319 Y CB -1.136 37.286 38.460 -0.062 0.000 1.409 319 Y HN 1.200 nan 8.280 nan 0.000 0.594 320 G N -0.848 108.185 108.800 0.388 0.000 2.200 320 G HA2 -0.043 3.917 3.960 -0.001 0.000 0.267 320 G HA3 -0.043 3.917 3.960 -0.001 0.000 0.267 320 G C 1.666 176.596 174.900 0.050 0.000 0.993 320 G CA 1.273 46.550 45.100 0.294 0.000 0.701 320 G HN 2.091 nan 8.290 nan 0.000 0.524 321 G N -2.140 106.712 108.800 0.087 0.000 2.155 321 G HA2 -0.217 3.742 3.960 -0.001 0.000 0.257 321 G HA3 -0.217 3.742 3.960 -0.001 0.000 0.257 321 G C 0.270 175.108 174.900 -0.103 0.000 0.983 321 G CA 0.497 45.578 45.100 -0.031 0.000 0.676 321 G HN 1.122 nan 8.290 nan 0.000 0.528 322 F N 1.073 121.056 119.950 0.054 0.000 2.410 322 F HA 0.481 5.007 4.527 -0.001 0.000 0.348 322 F C 1.106 176.833 175.800 -0.121 0.000 1.106 322 F CA -0.350 57.641 58.000 -0.014 0.000 1.163 322 F CB 1.114 40.113 39.000 -0.001 0.000 1.129 322 F HN -0.103 nan 8.300 nan 0.000 0.516 323 K N 3.099 123.544 120.400 0.074 0.000 2.284 323 K HA 0.180 4.500 4.320 -0.001 0.000 0.287 323 K C 1.083 177.600 176.600 -0.138 0.000 1.081 323 K CA -0.160 56.098 56.287 -0.049 0.000 0.910 323 K CB 0.857 33.346 32.500 -0.018 0.000 1.088 323 K HN 0.745 nan 8.250 nan 0.000 0.478 324 S N 3.050 118.556 115.700 -0.322 0.000 2.402 324 S HA -0.335 4.135 4.470 -0.001 0.000 0.281 324 S C 1.618 176.056 174.600 -0.270 0.000 1.097 324 S CA 1.398 59.320 58.200 -0.465 0.000 1.368 324 S CB -0.281 62.669 63.200 -0.416 0.000 1.255 324 S HN 0.624 nan 8.310 nan 0.000 0.450 325 K N 1.220 121.517 120.400 -0.172 0.000 2.074 325 K HA -0.149 4.170 4.320 -0.001 0.000 0.209 325 K C 2.341 178.885 176.600 -0.093 0.000 1.048 325 K CA 1.706 57.924 56.287 -0.113 0.000 0.926 325 K CB -0.290 32.160 32.500 -0.083 0.000 0.713 325 K HN 0.598 nan 8.250 nan 0.000 0.444 326 E N -0.667 119.484 120.200 -0.081 0.000 2.011 326 E HA -0.082 4.267 4.350 -0.001 0.000 0.191 326 E C 2.203 178.778 176.600 -0.042 0.000 0.979 326 E CA 0.870 57.243 56.400 -0.045 0.000 0.822 326 E CB -0.343 29.349 29.700 -0.014 0.000 0.782 326 E HN 0.344 nan 8.360 nan 0.000 0.459 327 G N 1.339 110.126 108.800 -0.020 0.000 2.440 327 G HA2 -0.254 3.706 3.960 -0.001 0.000 0.218 327 G HA3 -0.254 3.706 3.960 -0.001 0.000 0.218 327 G C 1.551 176.327 174.900 -0.208 0.000 1.154 327 G CA 0.801 45.883 45.100 -0.029 0.000 0.767 327 G HN 0.035 nan 8.290 nan 0.000 0.552 328 I N 1.801 122.236 120.570 -0.225 0.000 2.226 328 I HA -0.026 4.143 4.170 -0.001 0.000 0.245 328 I C -0.098 175.941 176.117 -0.130 0.000 1.100 328 I CA 0.866 62.040 61.300 -0.209 0.000 1.374 328 I CB -0.910 36.985 38.000 -0.176 0.000 1.057 328 I HN 0.119 nan 8.210 nan 0.000 0.413 329 P HA -0.185 nan 4.420 nan 0.000 0.217 329 P C 1.716 178.991 177.300 -0.041 0.000 1.150 329 P CA 1.251 64.318 63.100 -0.054 0.000 0.832 329 P CB -0.076 31.597 31.700 -0.045 0.000 0.787 330 K N 0.335 120.710 120.400 -0.042 0.000 2.026 330 K HA -0.134 4.185 4.320 -0.001 0.000 0.208 330 K C 1.994 178.588 176.600 -0.009 0.000 1.048 330 K CA 1.434 57.712 56.287 -0.014 0.000 0.929 330 K CB -1.142 31.365 32.500 0.011 0.000 0.713 330 K HN 0.156 nan 8.250 nan 0.000 0.439 331 L N 0.960 122.147 121.223 -0.059 0.000 2.046 331 L HA -0.161 4.178 4.340 -0.001 0.000 0.208 331 L C 2.333 179.251 176.870 0.080 0.000 1.077 331 L CA 0.854 55.677 54.840 -0.027 0.000 0.747 331 L CB -0.066 41.836 42.059 -0.261 0.000 0.896 331 L HN -0.056 nan 8.230 nan 0.000 0.432 332 V N -0.377 119.545 119.914 0.014 0.000 2.515 332 V HA -0.231 3.888 4.120 -0.001 0.000 0.250 332 V C 2.637 178.772 176.094 0.068 0.000 1.058 332 V CA 1.442 63.783 62.300 0.070 0.000 1.064 332 V CB -0.793 31.041 31.823 0.017 0.000 0.675 332 V HN 0.545 nan 8.190 nan 0.000 0.461 333 A N 0.234 123.060 122.820 0.010 0.000 1.898 333 A HA -0.216 4.103 4.320 -0.001 0.000 0.216 333 A C 1.962 179.501 177.584 -0.074 0.000 1.181 333 A CA 1.930 53.950 52.037 -0.028 0.000 0.620 333 A CB -0.546 18.440 19.000 -0.024 0.000 0.819 333 A HN 0.525 nan 8.150 nan 0.000 0.442 334 D N -0.953 119.408 120.400 -0.066 0.000 2.117 334 D HA -0.123 4.516 4.640 -0.001 0.000 0.197 334 D C 1.558 177.615 176.300 -0.406 0.000 0.987 334 D CA 1.111 55.007 54.000 -0.173 0.000 0.829 334 D CB -0.505 40.245 40.800 -0.084 0.000 0.961 334 D HN 0.437 nan 8.370 nan 0.000 0.460 335 F N 1.169 120.822 119.950 -0.496 0.000 2.126 335 F HA -0.165 4.361 4.527 -0.001 0.000 0.299 335 F C 2.023 177.634 175.800 -0.315 0.000 1.096 335 F CA 1.127 58.790 58.000 -0.562 0.000 1.255 335 F CB -0.183 38.728 39.000 -0.147 0.000 0.997 335 F HN -0.175 nan 8.300 nan 0.000 0.479 336 M N 0.125 119.519 119.600 -0.342 0.000 2.374 336 M HA 0.029 4.508 4.480 -0.001 0.000 0.264 336 M C 2.037 178.125 176.300 -0.353 0.000 1.067 336 M CA 1.168 56.242 55.300 -0.377 0.000 1.103 336 M CB -1.871 30.635 32.600 -0.157 0.000 1.402 336 M HN 0.275 nan 8.290 nan 0.000 0.444 337 A N -0.263 122.369 122.820 -0.312 0.000 2.302 337 A HA 0.081 4.400 4.320 -0.001 0.000 0.219 337 A C 0.893 178.297 177.584 -0.299 0.000 1.243 337 A CA 0.087 51.974 52.037 -0.251 0.000 0.856 337 A CB -0.503 18.389 19.000 -0.180 0.000 0.893 337 A HN 0.555 nan 8.150 nan 0.000 0.491 338 K N -1.747 118.388 120.400 -0.443 0.000 3.230 338 K HA -0.213 4.106 4.320 -0.001 0.000 0.285 338 K C 0.719 177.094 176.600 -0.375 0.000 1.196 338 K CA 0.960 56.988 56.287 -0.431 0.000 0.838 338 K CB -1.097 31.246 32.500 -0.262 0.000 1.262 338 K HN 0.326 nan 8.250 nan 0.000 0.492 339 K N 0.161 120.232 120.400 -0.548 0.000 2.211 339 K HA -0.044 4.275 4.320 -0.001 0.000 0.204 339 K C 0.572 176.937 176.600 -0.391 0.000 1.047 339 K CA 1.661 57.624 56.287 -0.541 0.000 0.935 339 K CB 0.026 32.076 32.500 -0.749 0.000 0.728 339 K HN 0.401 nan 8.250 nan 0.000 0.452 340 F N -4.468 115.579 119.950 0.162 0.000 2.923 340 F HA 0.506 5.033 4.527 -0.001 0.000 0.323 340 F C -0.548 175.415 175.800 0.271 0.000 1.189 340 F CA -1.532 56.596 58.000 0.213 0.000 0.930 340 F CB 1.277 40.424 39.000 0.244 0.000 1.414 340 F HN -0.444 nan 8.300 nan 0.000 0.496 341 S N 0.311 116.296 115.700 0.476 0.000 2.672 341 S HA 0.561 5.031 4.470 -0.001 0.000 0.291 341 S C -0.405 174.336 174.600 0.235 0.000 1.145 341 S CA -0.417 57.999 58.200 0.360 0.000 1.013 341 S CB 1.051 64.390 63.200 0.233 0.000 1.017 341 S HN 0.630 nan 8.310 nan 0.000 0.487 342 L N 4.295 125.570 121.223 0.088 0.000 2.558 342 L HA 0.270 4.609 4.340 -0.001 0.000 0.225 342 L C 1.533 178.418 176.870 0.025 0.000 1.128 342 L CA 1.019 55.847 54.840 -0.020 0.000 0.868 342 L CB -0.491 41.402 42.059 -0.277 0.000 1.006 342 L HN 0.593 nan 8.230 nan 0.000 0.454 343 D N 0.327 120.767 120.400 0.066 0.000 2.092 343 D HA -0.189 4.450 4.640 -0.001 0.000 0.193 343 D C 2.254 178.584 176.300 0.050 0.000 0.994 343 D CA 1.513 55.545 54.000 0.054 0.000 0.828 343 D CB -0.050 40.791 40.800 0.068 0.000 0.963 343 D HN 0.278 nan 8.370 nan 0.000 0.450 344 A N -0.425 122.439 122.820 0.073 0.000 2.194 344 A HA -0.126 4.193 4.320 -0.001 0.000 0.220 344 A C 1.850 179.468 177.584 0.057 0.000 1.162 344 A CA 1.085 53.162 52.037 0.066 0.000 0.674 344 A CB -0.508 18.545 19.000 0.088 0.000 0.789 344 A HN 0.266 nan 8.150 nan 0.000 0.470 345 L N -1.472 119.784 121.223 0.056 0.000 2.425 345 L HA 0.297 4.636 4.340 -0.001 0.000 0.215 345 L C 0.366 177.254 176.870 0.030 0.000 1.065 345 L CA -0.038 54.831 54.840 0.049 0.000 0.842 345 L CB -0.071 42.027 42.059 0.064 0.000 1.033 345 L HN 0.148 nan 8.230 nan 0.000 0.474 346 I N 1.152 121.733 120.570 0.018 0.000 2.436 346 I HA -0.022 4.147 4.170 -0.001 0.000 0.289 346 I C 1.271 177.377 176.117 -0.017 0.000 1.083 346 I CA 0.240 61.544 61.300 0.006 0.000 1.372 346 I CB 0.930 38.929 38.000 -0.001 0.000 1.408 346 I HN 0.205 nan 8.210 nan 0.000 0.516 347 T N 0.733 115.273 114.554 -0.023 0.000 2.990 347 T HA 0.236 4.585 4.350 -0.001 0.000 0.250 347 T C 0.289 174.729 174.700 -0.435 0.000 1.041 347 T CA 0.077 62.072 62.100 -0.174 0.000 1.010 347 T CB 0.025 68.809 68.868 -0.140 0.000 1.003 347 T HN 0.565 nan 8.240 nan 0.000 0.499 348 H N -0.854 118.196 119.070 -0.034 0.000 3.012 348 H HA 0.728 5.283 4.556 -0.001 0.000 0.367 348 H C -1.649 173.650 175.328 -0.048 0.000 1.211 348 H CA -0.855 55.167 56.048 -0.043 0.000 1.139 348 H CB 2.143 31.869 29.762 -0.060 0.000 1.838 348 H HN 0.016 nan 8.280 nan 0.000 0.550 349 V N 3.148 123.106 119.914 0.073 0.000 2.398 349 V HA 0.255 4.374 4.120 -0.001 0.000 0.282 349 V C -0.662 175.431 176.094 -0.000 0.000 1.014 349 V CA -0.398 61.914 62.300 0.020 0.000 0.838 349 V CB 0.849 32.676 31.823 0.008 0.000 1.018 349 V HN 0.489 nan 8.190 nan 0.000 0.432 350 L N 7.212 128.414 121.223 -0.036 0.000 2.379 350 L HA 0.565 4.904 4.340 -0.001 0.000 0.269 350 L C -1.981 174.844 176.870 -0.075 0.000 1.084 350 L CA -1.953 52.846 54.840 -0.067 0.000 0.802 350 L CB 1.968 43.954 42.059 -0.121 0.000 1.175 350 L HN 0.357 nan 8.230 nan 0.000 0.448 351 P HA -0.103 nan 4.420 nan 0.000 0.268 351 P C 0.549 177.772 177.300 -0.130 0.000 1.204 351 P CA -0.100 62.953 63.100 -0.078 0.000 0.768 351 P CB 0.512 32.170 31.700 -0.069 0.000 0.842 352 F N 4.548 124.289 119.950 -0.348 0.000 2.085 352 F HA -0.283 4.243 4.527 -0.001 0.000 0.299 352 F C 1.675 177.253 175.800 -0.370 0.000 1.096 352 F CA 2.096 59.773 58.000 -0.537 0.000 1.227 352 F CB -1.141 37.317 39.000 -0.904 0.000 0.983 352 F HN 0.279 nan 8.300 nan 0.000 0.482 353 E N 0.308 120.186 120.200 -0.537 0.000 2.187 353 E HA -0.233 4.116 4.350 -0.001 0.000 0.199 353 E C 1.739 178.092 176.600 -0.412 0.000 1.004 353 E CA 1.743 57.809 56.400 -0.557 0.000 0.813 353 E CB -0.400 29.124 29.700 -0.293 0.000 0.736 353 E HN 0.446 nan 8.360 nan 0.000 0.468 354 K N 0.528 120.746 120.400 -0.302 0.000 2.546 354 K HA 0.109 4.428 4.320 -0.001 0.000 0.198 354 K C 1.589 178.031 176.600 -0.263 0.000 1.028 354 K CA -0.141 56.007 56.287 -0.232 0.000 1.150 354 K CB -0.152 32.248 32.500 -0.167 0.000 0.876 354 K HN 0.214 nan 8.250 nan 0.000 0.508 355 I N 1.278 121.629 120.570 -0.365 0.000 2.161 355 I HA -0.512 3.657 4.170 -0.001 0.000 0.246 355 I C 1.545 177.502 176.117 -0.266 0.000 1.048 355 I CA 1.712 62.756 61.300 -0.427 0.000 1.314 355 I CB 0.013 37.661 38.000 -0.586 0.000 1.014 355 I HN 0.415 nan 8.210 nan 0.000 0.418 356 N N 0.674 119.301 118.700 -0.123 0.000 2.120 356 N HA -0.208 4.531 4.740 -0.001 0.000 0.188 356 N C 1.650 177.171 175.510 0.018 0.000 1.024 356 N CA 1.744 54.830 53.050 0.060 0.000 0.852 356 N CB -0.323 38.196 38.487 0.054 0.000 1.003 356 N HN 0.571 nan 8.380 nan 0.000 0.424 357 E N 0.261 120.415 120.200 -0.076 0.000 2.118 357 E HA -0.137 4.212 4.350 -0.001 0.000 0.195 357 E C 2.005 178.507 176.600 -0.164 0.000 0.992 357 E CA 1.062 57.404 56.400 -0.095 0.000 0.804 357 E CB -0.267 29.366 29.700 -0.112 0.000 0.741 357 E HN 0.400 nan 8.360 nan 0.000 0.458 358 G N 0.347 108.987 108.800 -0.266 0.000 2.432 358 G HA2 -0.222 3.737 3.960 -0.001 0.000 0.219 358 G HA3 -0.222 3.737 3.960 -0.001 0.000 0.219 358 G C 1.207 175.813 174.900 -0.489 0.000 1.135 358 G CA 0.255 45.113 45.100 -0.403 0.000 0.767 358 G HN 0.120 nan 8.290 nan 0.000 0.550 359 F N 1.325 121.132 119.950 -0.239 0.000 2.259 359 F HA 0.081 4.607 4.527 -0.001 0.000 0.298 359 F C 2.290 177.768 175.800 -0.537 0.000 1.088 359 F CA 1.158 58.959 58.000 -0.331 0.000 1.358 359 F CB -0.140 38.772 39.000 -0.146 0.000 1.040 359 F HN 0.096 nan 8.300 nan 0.000 0.505 360 D N -0.153 120.201 120.400 -0.077 0.000 2.084 360 D HA -0.144 4.495 4.640 -0.001 0.000 0.196 360 D C 2.208 178.460 176.300 -0.080 0.000 0.985 360 D CA 0.898 54.900 54.000 0.003 0.000 0.826 360 D CB -0.509 40.312 40.800 0.035 0.000 0.978 360 D HN -0.015 nan 8.370 nan 0.000 0.456 361 L N 0.626 121.749 121.223 -0.168 0.000 2.089 361 L HA -0.169 4.171 4.340 -0.001 0.000 0.213 361 L C 2.158 178.928 176.870 -0.167 0.000 1.079 361 L CA 1.253 55.962 54.840 -0.218 0.000 0.758 361 L CB -0.574 41.229 42.059 -0.425 0.000 0.891 361 L HN 0.178 nan 8.230 nan 0.000 0.433 362 L N -1.366 119.730 121.223 -0.212 0.000 1.973 362 L HA -0.274 4.066 4.340 -0.001 0.000 0.208 362 L C 2.449 179.313 176.870 -0.010 0.000 1.073 362 L CA 1.532 56.287 54.840 -0.141 0.000 0.746 362 L CB -0.396 41.547 42.059 -0.193 0.000 0.891 362 L HN 0.407 nan 8.230 nan 0.000 0.433 363 H N -1.206 117.903 119.070 0.065 0.000 2.518 363 H HA -0.136 4.419 4.556 -0.001 0.000 0.292 363 H C 2.330 177.679 175.328 0.036 0.000 1.068 363 H CA 1.069 57.156 56.048 0.064 0.000 1.275 363 H CB 0.079 29.886 29.762 0.074 0.000 1.375 363 H HN 0.485 nan 8.280 nan 0.000 0.563 364 S N -1.124 114.645 115.700 0.115 0.000 2.439 364 S HA 0.138 4.607 4.470 -0.001 0.000 0.224 364 S C 1.922 176.551 174.600 0.048 0.000 1.029 364 S CA 0.334 58.574 58.200 0.067 0.000 0.946 364 S CB 0.464 63.684 63.200 0.033 0.000 0.797 364 S HN 0.616 nan 8.310 nan 0.000 0.504 365 G N 1.239 110.064 108.800 0.041 0.000 2.134 365 G HA2 -0.216 3.744 3.960 -0.001 0.000 0.209 365 G HA3 -0.216 3.744 3.960 -0.001 0.000 0.209 365 G C 0.547 175.468 174.900 0.035 0.000 0.993 365 G CA 0.303 45.424 45.100 0.035 0.000 0.669 365 G HN 0.514 nan 8.290 nan 0.000 0.519 366 K N -0.008 120.418 120.400 0.043 0.000 2.323 366 K HA 0.260 4.579 4.320 -0.001 0.000 0.197 366 K C 1.055 177.769 176.600 0.190 0.000 1.043 366 K CA 0.938 57.279 56.287 0.089 0.000 0.997 366 K CB 0.285 32.834 32.500 0.081 0.000 0.807 366 K HN 0.363 nan 8.250 nan 0.000 0.497 367 S N 0.042 115.825 115.700 0.137 0.000 2.638 367 S HA 0.363 4.832 4.470 -0.001 0.000 0.298 367 S C 0.457 175.117 174.600 0.099 0.000 1.111 367 S CA -0.808 57.509 58.200 0.195 0.000 1.027 367 S CB 1.639 64.858 63.200 0.031 0.000 1.064 367 S HN -0.089 nan 8.310 nan 0.000 0.525 368 I N 0.180 120.806 120.570 0.094 0.000 4.049 368 I HA 0.338 4.507 4.170 -0.001 0.000 0.237 368 I C 0.427 176.571 176.117 0.045 0.000 1.076 368 I CA 0.584 61.917 61.300 0.055 0.000 1.610 368 I CB -0.255 37.773 38.000 0.046 0.000 1.544 368 I HN 0.380 nan 8.210 nan 0.000 0.458 369 R N 1.019 121.548 120.500 0.049 0.000 2.637 369 R HA 0.562 4.901 4.340 -0.001 0.000 0.291 369 R C -1.103 175.227 176.300 0.050 0.000 0.963 369 R CA -0.248 55.868 56.100 0.027 0.000 0.901 369 R CB 1.758 32.066 30.300 0.015 0.000 1.160 369 R HN 0.164 nan 8.270 nan 0.000 0.457 370 T N 1.764 116.319 114.554 0.001 0.000 2.841 370 T HA 0.375 4.724 4.350 -0.001 0.000 0.285 370 T C -0.425 174.252 174.700 -0.040 0.000 0.991 370 T CA -0.536 61.562 62.100 -0.004 0.000 0.966 370 T CB 1.857 70.659 68.868 -0.108 0.000 0.962 370 T HN 0.140 nan 8.240 nan 0.000 0.438 371 V N 4.380 124.286 119.914 -0.013 0.000 2.370 371 V HA 0.391 4.510 4.120 -0.001 0.000 0.283 371 V C -0.384 175.694 176.094 -0.026 0.000 1.023 371 V CA -0.854 61.440 62.300 -0.011 0.000 0.857 371 V CB 1.208 33.034 31.823 0.005 0.000 0.985 371 V HN 0.662 nan 8.190 nan 0.000 0.443 372 L N 5.179 126.381 121.223 -0.034 0.000 2.282 372 L HA 0.391 4.730 4.340 -0.001 0.000 0.287 372 L C 0.698 177.528 176.870 -0.066 0.000 1.075 372 L CA 0.702 55.490 54.840 -0.087 0.000 0.839 372 L CB 1.065 43.053 42.059 -0.120 0.000 1.219 372 L HN 0.719 nan 8.230 nan 0.000 0.434 373 T N 3.768 118.296 114.554 -0.043 0.000 2.869 373 T HA 0.350 4.699 4.350 -0.001 0.000 0.295 373 T C 0.454 175.124 174.700 -0.049 0.000 0.987 373 T CA -0.229 61.892 62.100 0.036 0.000 1.109 373 T CB 0.347 69.237 68.868 0.038 0.000 0.932 373 T HN 0.045 nan 8.240 nan 0.000 0.518 374 F N 0.000 119.950 119.950 -0.000 0.000 2.286 374 F HA 0.000 4.526 4.527 -0.001 0.000 0.279 374 F CA 0.000 58.003 58.000 0.006 0.000 1.383 374 F CB 0.000 38.916 39.000 -0.140 0.000 1.145 374 F HN 0.000 nan 8.300 nan 0.000 0.574