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 2za2_1_A DATA FIRST_RESID 1 DATA SEQUENCE MGFKVKLEKR RNAINTCLCI GLDPDEKDIE NFMKNEKENN YNNIKKNLKE DATA SEQUENCE KYINNVSIKK DILLKAPDNX XXXXKSEEFF YFFNHFCFYI INETNKYALT DATA SEQUENCE FKMNFAFYIP YGSVGIDVLK NVFDYLYELN IPTILDMKIN DIGNTVKNYR DATA SEQUENCE KFIFEYLKSD SCTVNIYMGT NMLKDICYDE EKNKYYSAFV LVKTTNPDSA DATA SEQUENCE IFQKNLSLDN KQAYVIMAQE ALNMSSYLNL EQNNEFIGFV VGANSYDEMN DATA SEQUENCE YIRTYFPNCY ILSPGIGXXX XXXXKTLTNG YHKSYEKILI NIGRAITKNP DATA SEQUENCE YPQKAAQMYY DQINAILK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.349 176.300 0.082 0.000 1.140 1 M CA 0.000 55.333 55.300 0.055 0.000 0.988 1 M CB 0.000 32.625 32.600 0.041 0.000 1.302 2 G N 0.066 108.912 108.800 0.077 0.000 2.716 2 G HA2 0.475 4.435 3.960 -0.000 0.000 0.251 2 G HA3 0.475 4.435 3.960 -0.000 0.000 0.251 2 G C 0.459 175.473 174.900 0.192 0.000 1.224 2 G CA 0.564 45.731 45.100 0.111 0.000 0.891 2 G HN 1.619 nan 8.290 nan 0.000 0.561 3 F N 0.261 120.218 119.950 0.012 0.000 2.113 3 F HA -0.006 4.521 4.527 -0.000 0.000 0.297 3 F C 2.662 178.507 175.800 0.074 0.000 1.103 3 F CA 1.585 59.600 58.000 0.025 0.000 1.248 3 F CB -0.297 38.661 39.000 -0.070 0.000 0.999 3 F HN 0.481 nan 8.300 nan 0.000 0.475 4 K N -0.002 120.438 120.400 0.066 0.000 2.074 4 K HA -0.180 4.139 4.320 -0.000 0.000 0.209 4 K C 1.956 178.542 176.600 -0.024 0.000 1.048 4 K CA 2.210 58.472 56.287 -0.042 0.000 0.926 4 K CB -0.722 31.827 32.500 0.082 0.000 0.713 4 K HN 0.391 nan 8.250 nan 0.000 0.444 5 V N -0.605 119.323 119.914 0.024 0.000 2.591 5 V HA -0.120 4.000 4.120 -0.000 0.000 0.249 5 V C 2.211 178.314 176.094 0.015 0.000 1.053 5 V CA 1.415 63.728 62.300 0.022 0.000 1.068 5 V CB -0.531 31.310 31.823 0.030 0.000 0.689 5 V HN 0.181 nan 8.190 nan 0.000 0.462 6 K N 0.357 120.776 120.400 0.032 0.000 2.057 6 K HA -0.048 4.272 4.320 -0.000 0.000 0.207 6 K C 2.118 178.717 176.600 -0.001 0.000 1.049 6 K CA 1.800 58.113 56.287 0.042 0.000 0.931 6 K CB -0.263 32.319 32.500 0.137 0.000 0.714 6 K HN 0.537 nan 8.250 nan 0.000 0.440 7 L N 0.803 121.972 121.223 -0.090 0.000 2.027 7 L HA -0.131 4.209 4.340 -0.000 0.000 0.206 7 L C 2.719 179.576 176.870 -0.021 0.000 1.074 7 L CA 1.106 55.885 54.840 -0.101 0.000 0.745 7 L CB -0.492 41.410 42.059 -0.262 0.000 0.898 7 L HN 0.300 nan 8.230 nan 0.000 0.433 8 E N 0.752 120.944 120.200 -0.013 0.000 2.070 8 E HA -0.264 4.086 4.350 -0.000 0.000 0.197 8 E C 2.153 178.762 176.600 0.015 0.000 1.004 8 E CA 1.560 57.969 56.400 0.015 0.000 0.805 8 E CB 0.088 29.800 29.700 0.019 0.000 0.744 8 E HN 0.397 nan 8.360 nan 0.000 0.451 9 K N 0.018 120.424 120.400 0.010 0.000 1.985 9 K HA -0.147 4.173 4.320 -0.000 0.000 0.210 9 K C 2.445 179.054 176.600 0.015 0.000 1.047 9 K CA 1.093 57.386 56.287 0.010 0.000 0.932 9 K CB -0.275 32.229 32.500 0.005 0.000 0.716 9 K HN 0.009 nan 8.250 nan 0.000 0.439 10 R N 1.184 121.695 120.500 0.018 0.000 2.120 10 R HA -0.126 4.214 4.340 -0.000 0.000 0.234 10 R C 2.364 178.692 176.300 0.047 0.000 1.123 10 R CA 1.053 57.170 56.100 0.028 0.000 0.975 10 R CB -0.062 30.258 30.300 0.034 0.000 0.866 10 R HN 0.078 nan 8.270 nan 0.000 0.446 11 R N 0.762 121.292 120.500 0.052 0.000 2.091 11 R HA -0.156 4.184 4.340 -0.000 0.000 0.238 11 R C 1.283 177.619 176.300 0.061 0.000 1.136 11 R CA 2.235 58.382 56.100 0.078 0.000 0.959 11 R CB -0.335 30.015 30.300 0.083 0.000 0.856 11 R HN 0.386 nan 8.270 nan 0.000 0.437 12 N N 0.287 119.008 118.700 0.034 0.000 2.080 12 N HA -0.099 4.640 4.740 -0.000 0.000 0.189 12 N C 1.888 177.413 175.510 0.026 0.000 1.036 12 N CA 1.466 54.526 53.050 0.018 0.000 0.846 12 N CB -0.344 38.148 38.487 0.008 0.000 1.015 12 N HN 0.237 nan 8.380 nan 0.000 0.423 13 A N 1.306 124.142 122.820 0.026 0.000 1.940 13 A HA -0.191 4.129 4.320 -0.000 0.000 0.221 13 A C 1.906 179.512 177.584 0.038 0.000 1.190 13 A CA 1.970 54.021 52.037 0.023 0.000 0.647 13 A CB -0.894 18.115 19.000 0.014 0.000 0.821 13 A HN 0.563 nan 8.150 nan 0.000 0.457 14 I N -6.381 114.231 120.570 0.070 0.000 4.338 14 I HA 0.212 4.382 4.170 -0.000 0.000 0.329 14 I C -0.659 175.579 176.117 0.202 0.000 1.378 14 I CA -0.295 61.079 61.300 0.123 0.000 1.170 14 I CB -0.118 37.950 38.000 0.115 0.000 1.206 14 I HN 0.113 nan 8.210 nan 0.000 0.432 15 N N 3.172 121.948 118.700 0.126 0.000 2.629 15 N HA -0.188 4.552 4.740 -0.000 0.000 0.278 15 N C -0.075 175.524 175.510 0.148 0.000 1.102 15 N CA 1.645 54.745 53.050 0.083 0.000 0.759 15 N CB -0.892 37.601 38.487 0.010 0.000 0.911 15 N HN 0.719 nan 8.380 nan 0.000 0.553 16 T N -1.436 113.275 114.554 0.262 0.000 2.893 16 T HA 0.369 4.719 4.350 -0.000 0.000 0.337 16 T C 0.158 174.980 174.700 0.203 0.000 1.587 16 T CA -0.182 62.084 62.100 0.276 0.000 1.066 16 T CB 0.468 69.472 68.868 0.226 0.000 1.414 16 T HN 0.455 nan 8.240 nan 0.000 0.488 17 C N 3.513 122.788 119.300 -0.043 0.000 2.994 17 C HA 0.705 5.165 4.460 -0.000 0.000 0.284 17 C C 0.427 175.346 174.990 -0.119 0.000 1.404 17 C CA -0.726 58.188 59.018 -0.174 0.000 1.775 17 C CB -1.941 25.472 27.740 -0.545 0.000 2.458 17 C HN 0.756 nan 8.230 nan 0.000 0.593 18 L N 1.895 123.094 121.223 -0.040 0.000 2.410 18 L HA 0.454 4.794 4.340 -0.000 0.000 0.273 18 L C -0.113 176.713 176.870 -0.075 0.000 1.152 18 L CA 0.071 54.889 54.840 -0.037 0.000 0.855 18 L CB 0.416 42.508 42.059 0.054 0.000 1.129 18 L HN 0.557 nan 8.230 nan 0.000 0.463 19 C N 7.383 126.610 119.300 -0.121 0.000 2.291 19 C HA 0.522 4.982 4.460 -0.000 0.000 0.322 19 C C 0.155 174.998 174.990 -0.245 0.000 1.205 19 C CA -1.011 57.908 59.018 -0.164 0.000 1.495 19 C CB -1.089 26.587 27.740 -0.108 0.000 2.127 19 C HN 0.788 nan 8.230 nan 0.000 0.452 20 I N 5.409 125.716 120.570 -0.439 0.000 2.471 20 I HA 0.326 4.496 4.170 -0.000 0.000 0.286 20 I C 1.232 177.173 176.117 -0.294 0.000 1.079 20 I CA 0.561 61.581 61.300 -0.468 0.000 1.398 20 I CB 0.890 38.414 38.000 -0.792 0.000 1.403 20 I HN 0.836 nan 8.210 nan 0.000 0.530 21 G N 6.936 115.646 108.800 -0.150 0.000 2.320 21 G HA2 0.467 4.427 3.960 -0.000 0.000 0.300 21 G HA3 0.467 4.427 3.960 -0.000 0.000 0.300 21 G C -0.826 174.080 174.900 0.009 0.000 1.126 21 G CA -0.369 44.700 45.100 -0.052 0.000 0.896 21 G HN 0.420 nan 8.290 nan 0.000 0.436 22 L N 2.559 123.845 121.223 0.105 0.000 2.426 22 L HA 0.490 4.829 4.340 -0.000 0.000 0.255 22 L C -0.937 175.988 176.870 0.092 0.000 1.080 22 L CA -1.005 53.919 54.840 0.140 0.000 0.960 22 L CB 0.856 43.054 42.059 0.232 0.000 1.326 22 L HN 0.275 nan 8.230 nan 0.000 0.441 23 D N 5.527 125.819 120.400 -0.180 0.000 2.517 23 D HA 0.294 4.934 4.640 -0.000 0.000 0.301 23 D C -2.540 173.359 176.300 -0.668 0.000 1.202 23 D CA -1.166 52.401 54.000 -0.721 0.000 0.910 23 D CB 0.869 40.775 40.800 -1.489 0.000 1.021 23 D HN 0.363 nan 8.370 nan 0.000 0.499 24 P HA 0.082 nan 4.420 nan 0.000 0.276 24 P C -0.323 176.931 177.300 -0.075 0.000 1.253 24 P CA -0.249 62.802 63.100 -0.081 0.000 0.766 24 P CB 1.237 33.017 31.700 0.133 0.000 0.845 25 D N 1.274 121.655 120.400 -0.031 0.000 2.478 25 D HA 0.128 4.767 4.640 -0.000 0.000 0.263 25 D C 1.182 177.444 176.300 -0.064 0.000 1.153 25 D CA -0.772 53.284 54.000 0.093 0.000 1.038 25 D CB 0.510 41.417 40.800 0.177 0.000 1.120 25 D HN 0.265 nan 8.370 nan 0.000 0.564 26 E N -0.684 119.529 120.200 0.021 0.000 2.070 26 E HA -0.232 4.118 4.350 -0.000 0.000 0.197 26 E C 1.640 178.195 176.600 -0.075 0.000 1.004 26 E CA 1.322 57.720 56.400 -0.004 0.000 0.805 26 E CB 0.149 29.878 29.700 0.048 0.000 0.744 26 E HN 0.262 nan 8.360 nan 0.000 0.451 27 K N 0.909 121.271 120.400 -0.063 0.000 1.987 27 K HA -0.205 4.115 4.320 -0.000 0.000 0.216 27 K C 1.742 178.256 176.600 -0.143 0.000 1.051 27 K CA 1.590 57.831 56.287 -0.077 0.000 0.942 27 K CB -0.802 31.670 32.500 -0.047 0.000 0.722 27 K HN 0.256 nan 8.250 nan 0.000 0.444 28 D N 0.763 121.029 120.400 -0.223 0.000 2.191 28 D HA -0.195 4.445 4.640 -0.000 0.000 0.195 28 D C 2.094 178.080 176.300 -0.523 0.000 1.003 28 D CA 1.204 54.941 54.000 -0.439 0.000 0.867 28 D CB -0.251 40.119 40.800 -0.716 0.000 0.926 28 D HN 0.274 nan 8.370 nan 0.000 0.450 29 I N 1.174 121.497 120.570 -0.410 0.000 2.185 29 I HA -0.223 3.947 4.170 -0.000 0.000 0.235 29 I C 2.703 178.767 176.117 -0.088 0.000 1.069 29 I CA 0.961 62.114 61.300 -0.245 0.000 1.354 29 I CB -0.479 37.373 38.000 -0.246 0.000 1.093 29 I HN 0.018 nan 8.210 nan 0.000 0.411 30 E N 1.375 121.532 120.200 -0.072 0.000 2.169 30 E HA -0.342 4.007 4.350 -0.000 0.000 0.202 30 E C 1.852 178.386 176.600 -0.110 0.000 1.016 30 E CA 1.947 58.302 56.400 -0.075 0.000 0.817 30 E CB -0.570 29.092 29.700 -0.063 0.000 0.736 30 E HN 0.492 nan 8.360 nan 0.000 0.462 31 N N 0.486 119.129 118.700 -0.094 0.000 2.132 31 N HA -0.162 4.578 4.740 -0.000 0.000 0.187 31 N C 1.724 177.202 175.510 -0.053 0.000 1.038 31 N CA 1.269 54.274 53.050 -0.074 0.000 0.846 31 N CB -0.498 37.959 38.487 -0.049 0.000 1.012 31 N HN 0.263 nan 8.380 nan 0.000 0.429 32 F N 1.987 121.847 119.950 -0.149 0.000 2.115 32 F HA -0.180 4.348 4.527 0.001 0.000 0.300 32 F C 2.567 178.299 175.800 -0.113 0.000 1.092 32 F CA 1.776 59.746 58.000 -0.050 0.000 1.245 32 F CB -0.501 38.559 39.000 0.100 0.000 0.995 32 F HN 0.133 nan 8.300 nan 0.000 0.481 33 M N -0.280 119.143 119.600 -0.295 0.000 2.159 33 M HA -0.207 4.273 4.480 -0.000 0.000 0.263 33 M C 2.094 178.038 176.300 -0.593 0.000 1.063 33 M CA 1.987 56.831 55.300 -0.760 0.000 1.110 33 M CB -0.207 31.801 32.600 -0.986 0.000 1.374 33 M HN 0.111 nan 8.290 nan 0.000 0.411 34 K N 1.061 121.235 120.400 -0.377 0.000 2.021 34 K HA -0.007 4.312 4.320 -0.000 0.000 0.205 34 K C 1.798 178.228 176.600 -0.283 0.000 1.047 34 K CA 2.122 58.237 56.287 -0.287 0.000 0.943 34 K CB -1.259 31.128 32.500 -0.188 0.000 0.725 34 K HN 0.525 nan 8.250 nan 0.000 0.439 35 N N 0.735 119.285 118.700 -0.250 0.000 2.513 35 N HA -0.177 4.563 4.740 -0.000 0.000 0.187 35 N C 1.692 177.003 175.510 -0.332 0.000 1.056 35 N CA 1.674 54.592 53.050 -0.220 0.000 0.907 35 N CB -0.421 37.984 38.487 -0.137 0.000 0.954 35 N HN 0.395 nan 8.380 nan 0.000 0.445 36 E N -0.245 119.664 120.200 -0.485 0.000 2.166 36 E HA 0.083 4.433 4.350 -0.000 0.000 0.192 36 E C 1.805 177.965 176.600 -0.732 0.000 0.967 36 E CA 0.436 56.468 56.400 -0.615 0.000 0.840 36 E CB 0.271 29.546 29.700 -0.709 0.000 0.795 36 E HN 0.376 nan 8.360 nan 0.000 0.470 37 K N 0.611 120.665 120.400 -0.577 0.000 2.031 37 K HA -0.083 4.237 4.320 -0.000 0.000 0.205 37 K C 1.411 177.811 176.600 -0.334 0.000 1.049 37 K CA 0.883 56.882 56.287 -0.480 0.000 0.939 37 K CB -0.263 32.073 32.500 -0.273 0.000 0.717 37 K HN 0.201 nan 8.250 nan 0.000 0.438 38 E N 1.796 121.839 120.200 -0.262 0.000 2.352 38 E HA -0.082 4.268 4.350 -0.000 0.000 0.197 38 E C -0.529 175.965 176.600 -0.176 0.000 1.224 38 E CA -0.074 56.220 56.400 -0.177 0.000 1.118 38 E CB -0.313 29.301 29.700 -0.143 0.000 1.198 38 E HN 0.140 nan 8.360 nan 0.000 0.454 39 N N -0.562 117.998 118.700 -0.233 0.000 3.227 39 N HA 0.021 4.760 4.740 -0.000 0.000 0.241 39 N C -1.410 173.970 175.510 -0.216 0.000 1.480 39 N CA -0.753 52.182 53.050 -0.191 0.000 0.886 39 N CB 0.617 38.987 38.487 -0.195 0.000 1.406 39 N HN -0.077 nan 8.380 nan 0.000 0.514 40 N N 1.149 119.787 118.700 -0.104 0.000 3.052 40 N HA 0.185 4.925 4.740 -0.000 0.000 0.302 40 N C -0.979 174.578 175.510 0.078 0.000 1.332 40 N CA -0.035 53.010 53.050 -0.008 0.000 1.129 40 N CB -0.912 37.595 38.487 0.033 0.000 1.436 40 N HN 0.541 nan 8.380 nan 0.000 0.536 41 Y N -1.082 119.196 120.300 -0.037 0.000 3.007 41 Y HA -0.398 4.151 4.550 -0.002 0.000 0.212 41 Y C 1.513 177.394 175.900 -0.031 0.000 1.180 41 Y CA 0.654 58.731 58.100 -0.038 0.000 1.076 41 Y CB -2.179 36.283 38.460 0.002 0.000 1.254 41 Y HN 0.549 nan 8.280 nan 0.000 0.534 42 N N 0.299 119.024 118.700 0.041 0.000 2.007 42 N HA -0.253 4.487 4.740 -0.000 0.000 0.197 42 N C 1.614 177.173 175.510 0.081 0.000 1.050 42 N CA 1.539 54.621 53.050 0.052 0.000 0.856 42 N CB -0.039 38.462 38.487 0.024 0.000 1.050 42 N HN 0.476 nan 8.380 nan 0.000 0.423 43 N N 1.037 119.774 118.700 0.062 0.000 2.142 43 N HA -0.093 4.646 4.740 -0.000 0.000 0.186 43 N C 1.821 177.436 175.510 0.176 0.000 1.023 43 N CA 0.801 53.936 53.050 0.142 0.000 0.852 43 N CB -0.377 38.144 38.487 0.057 0.000 0.998 43 N HN 0.382 nan 8.380 nan 0.000 0.424 44 I N 0.986 121.641 120.570 0.142 0.000 2.567 44 I HA -0.198 3.972 4.170 -0.000 0.000 0.257 44 I C 2.266 178.362 176.117 -0.035 0.000 1.184 44 I CA 0.996 62.291 61.300 -0.009 0.000 1.451 44 I CB -0.067 37.956 38.000 0.038 0.000 1.089 44 I HN 0.111 nan 8.210 nan 0.000 0.441 45 K N 0.890 121.329 120.400 0.065 0.000 2.284 45 K HA -0.010 4.310 4.320 -0.000 0.000 0.198 45 K C 1.951 178.591 176.600 0.067 0.000 1.048 45 K CA 0.434 56.755 56.287 0.056 0.000 0.987 45 K CB 0.307 32.851 32.500 0.075 0.000 0.800 45 K HN 0.159 nan 8.250 nan 0.000 0.486 46 K N 0.094 120.551 120.400 0.095 0.000 2.137 46 K HA 0.005 4.325 4.320 -0.000 0.000 0.202 46 K C 1.586 178.251 176.600 0.109 0.000 1.052 46 K CA 0.994 57.341 56.287 0.101 0.000 0.961 46 K CB -0.031 32.547 32.500 0.130 0.000 0.741 46 K HN 0.180 nan 8.250 nan 0.000 0.452 47 N N 1.222 120.010 118.700 0.145 0.000 2.013 47 N HA -0.136 4.604 4.740 -0.000 0.000 0.195 47 N C 1.509 177.087 175.510 0.114 0.000 1.051 47 N CA 0.869 54.020 53.050 0.167 0.000 0.851 47 N CB -0.161 38.534 38.487 0.348 0.000 1.044 47 N HN 0.012 nan 8.380 nan 0.000 0.422 48 L N 0.533 121.833 121.223 0.129 0.000 2.661 48 L HA -0.114 4.226 4.340 -0.000 0.000 0.236 48 L C 1.275 178.174 176.870 0.048 0.000 1.176 48 L CA 0.789 55.690 54.840 0.102 0.000 0.836 48 L CB -0.075 42.031 42.059 0.077 0.000 0.960 48 L HN 0.128 nan 8.230 nan 0.000 0.455 49 K N -0.366 120.057 120.400 0.038 0.000 2.592 49 K HA 0.199 4.519 4.320 -0.000 0.000 0.203 49 K C -0.089 176.508 176.600 -0.006 0.000 1.070 49 K CA 0.059 56.354 56.287 0.014 0.000 1.062 49 K CB 0.499 33.011 32.500 0.019 0.000 0.814 49 K HN 0.035 nan 8.250 nan 0.000 0.502 50 E N 1.009 121.205 120.200 -0.005 0.000 2.231 50 E HA 0.079 4.429 4.350 -0.000 0.000 0.277 50 E C 0.864 177.405 176.600 -0.098 0.000 0.999 50 E CA -0.149 56.236 56.400 -0.024 0.000 0.827 50 E CB 1.972 31.706 29.700 0.057 0.000 1.101 50 E HN -0.011 nan 8.360 nan 0.000 0.393 51 K N 2.614 122.876 120.400 -0.230 0.000 2.015 51 K HA -0.241 4.079 4.320 -0.000 0.000 0.216 51 K C 1.245 177.603 176.600 -0.402 0.000 1.052 51 K CA 1.877 57.919 56.287 -0.408 0.000 0.937 51 K CB -0.201 31.872 32.500 -0.712 0.000 0.719 51 K HN 0.410 nan 8.250 nan 0.000 0.446 52 Y N 0.699 120.939 120.300 -0.099 0.000 2.509 52 Y HA -0.044 4.505 4.550 -0.001 0.000 0.293 52 Y C 2.036 177.933 175.900 -0.005 0.000 1.133 52 Y CA 0.617 58.651 58.100 -0.110 0.000 1.283 52 Y CB -0.367 37.909 38.460 -0.308 0.000 1.001 52 Y HN 0.181 nan 8.280 nan 0.000 0.555 53 I N 0.488 121.138 120.570 0.133 0.000 2.423 53 I HA -0.354 3.816 4.170 -0.000 0.000 0.254 53 I C 1.370 177.483 176.117 -0.007 0.000 1.151 53 I CA 1.411 62.678 61.300 -0.054 0.000 1.421 53 I CB -0.118 37.749 38.000 -0.221 0.000 1.079 53 I HN 0.286 nan 8.210 nan 0.000 0.431 54 N N 1.233 119.940 118.700 0.011 0.000 2.573 54 N HA -0.118 4.622 4.740 -0.000 0.000 0.187 54 N C 0.922 176.460 175.510 0.046 0.000 1.107 54 N CA 0.914 53.976 53.050 0.020 0.000 0.918 54 N CB -0.295 38.189 38.487 -0.004 0.000 0.966 54 N HN 0.554 nan 8.380 nan 0.000 0.448 55 N N -0.161 118.585 118.700 0.077 0.000 2.415 55 N HA -0.009 4.731 4.740 -0.000 0.000 0.174 55 N C 0.205 175.766 175.510 0.085 0.000 1.048 55 N CA -0.070 53.032 53.050 0.087 0.000 0.895 55 N CB 0.282 38.843 38.487 0.124 0.000 1.036 55 N HN -0.028 nan 8.380 nan 0.000 0.449 56 V N 0.843 120.824 119.914 0.112 0.000 2.832 56 V HA -0.110 4.010 4.120 -0.000 0.000 0.299 56 V C 1.244 177.391 176.094 0.087 0.000 1.201 56 V CA 0.412 62.784 62.300 0.121 0.000 1.325 56 V CB 0.390 32.325 31.823 0.186 0.000 0.871 56 V HN 0.337 nan 8.190 nan 0.000 0.509 57 S N 2.698 118.436 115.700 0.063 0.000 2.501 57 S HA 0.254 4.724 4.470 -0.000 0.000 0.220 57 S C 0.327 174.971 174.600 0.074 0.000 0.997 57 S CA 0.089 58.318 58.200 0.048 0.000 0.919 57 S CB -0.321 62.881 63.200 0.003 0.000 0.778 57 S HN 0.636 nan 8.310 nan 0.000 0.523 58 I N 1.885 122.522 120.570 0.111 0.000 2.377 58 I HA 0.384 4.554 4.170 -0.000 0.000 0.293 58 I C 0.266 176.492 176.117 0.181 0.000 0.987 58 I CA -0.784 60.599 61.300 0.138 0.000 1.185 58 I CB 1.263 39.372 38.000 0.182 0.000 1.341 58 I HN 0.037 nan 8.210 nan 0.000 0.455 59 K N 3.518 123.979 120.400 0.102 0.000 3.078 59 K HA -0.290 4.030 4.320 -0.000 0.000 0.261 59 K C 1.310 178.017 176.600 0.178 0.000 0.947 59 K CA 0.689 57.033 56.287 0.095 0.000 0.702 59 K CB -0.802 31.683 32.500 -0.025 0.000 1.318 59 K HN 0.596 nan 8.250 nan 0.000 0.473 60 K N 1.065 121.547 120.400 0.137 0.000 2.280 60 K HA -0.195 4.125 4.320 -0.000 0.000 0.202 60 K C 1.265 177.938 176.600 0.123 0.000 1.047 60 K CA 2.138 58.503 56.287 0.130 0.000 0.942 60 K CB 0.138 32.695 32.500 0.094 0.000 0.739 60 K HN 0.470 nan 8.250 nan 0.000 0.457 61 D N 0.549 121.011 120.400 0.105 0.000 2.085 61 D HA -0.193 4.447 4.640 -0.000 0.000 0.199 61 D C 1.792 178.167 176.300 0.126 0.000 0.981 61 D CA 0.918 54.972 54.000 0.091 0.000 0.834 61 D CB -0.236 40.600 40.800 0.060 0.000 0.992 61 D HN 0.015 nan 8.370 nan 0.000 0.457 62 I N 0.958 121.617 120.570 0.148 0.000 2.039 62 I HA -0.262 3.907 4.170 -0.000 0.000 0.233 62 I C 2.688 179.006 176.117 0.334 0.000 1.040 62 I CA 1.203 62.628 61.300 0.207 0.000 1.308 62 I CB -1.199 36.947 38.000 0.243 0.000 1.035 62 I HN 0.152 nan 8.210 nan 0.000 0.392 63 L N 0.025 121.471 121.223 0.371 0.000 2.151 63 L HA -0.266 4.074 4.340 -0.000 0.000 0.215 63 L C 2.511 179.609 176.870 0.380 0.000 1.084 63 L CA 1.340 56.364 54.840 0.306 0.000 0.764 63 L CB -0.592 41.525 42.059 0.097 0.000 0.891 63 L HN 0.322 nan 8.230 nan 0.000 0.435 64 L N -1.139 120.244 121.223 0.267 0.000 2.446 64 L HA 0.006 4.345 4.340 -0.000 0.000 0.219 64 L C 1.108 178.082 176.870 0.174 0.000 1.116 64 L CA 0.053 55.018 54.840 0.208 0.000 0.844 64 L CB -0.182 41.953 42.059 0.127 0.000 0.970 64 L HN 0.137 nan 8.230 nan 0.000 0.457 65 K N 1.233 121.735 120.400 0.169 0.000 2.440 65 K HA 0.209 4.528 4.320 -0.000 0.000 0.270 65 K C 0.515 177.130 176.600 0.024 0.000 0.980 65 K CA -0.249 56.076 56.287 0.063 0.000 0.953 65 K CB 0.502 33.006 32.500 0.007 0.000 0.925 65 K HN 0.050 nan 8.250 nan 0.000 0.497 66 A N 3.860 126.651 122.820 -0.048 0.000 2.547 66 A HA 0.037 4.357 4.320 -0.000 0.000 0.233 66 A C -1.445 175.987 177.584 -0.252 0.000 1.067 66 A CA -0.932 51.039 52.037 -0.110 0.000 0.763 66 A CB -0.346 18.592 19.000 -0.103 0.000 1.007 66 A HN 0.563 nan 8.150 nan 0.000 0.506 67 P HA -0.242 nan 4.420 nan 0.000 0.214 67 P C 0.018 176.931 177.300 -0.645 0.000 1.164 67 P CA 1.977 64.605 63.100 -0.788 0.000 0.942 67 P CB -0.687 29.970 31.700 -1.739 0.000 0.791 68 D N -1.493 118.643 120.400 -0.440 0.000 6.321 68 D HA -0.130 4.510 4.640 -0.000 0.000 0.124 68 D C 0.365 176.568 176.300 -0.163 0.000 1.040 68 D CA 0.808 54.693 54.000 -0.192 0.000 0.707 68 D CB -1.202 39.521 40.800 -0.129 0.000 1.390 68 D HN 0.463 nan 8.370 nan 0.000 0.789 76 S N -0.472 115.270 115.700 0.069 0.000 2.575 76 S HA 0.425 4.895 4.470 -0.000 0.000 0.215 76 S C 1.332 176.018 174.600 0.142 0.000 0.966 76 S CA 1.592 59.848 58.200 0.094 0.000 0.911 76 S CB 0.099 63.336 63.200 0.063 0.000 0.780 76 S HN 1.521 nan 8.310 nan 0.000 0.514 77 E N 0.973 121.258 120.200 0.141 0.000 2.370 77 E HA 0.290 4.640 4.350 -0.000 0.000 0.194 77 E C 1.025 177.824 176.600 0.332 0.000 1.057 77 E CA 0.204 56.730 56.400 0.210 0.000 1.011 77 E CB -0.677 29.092 29.700 0.116 0.000 1.132 77 E HN 0.816 nan 8.360 nan 0.000 0.450 78 E N -0.800 119.587 120.200 0.312 0.000 2.028 78 E HA -0.093 4.256 4.350 -0.000 0.000 0.190 78 E C 1.719 178.657 176.600 0.564 0.000 0.984 78 E CA 1.022 57.653 56.400 0.384 0.000 0.800 78 E CB -0.192 29.735 29.700 0.378 0.000 0.758 78 E HN 0.532 nan 8.360 nan 0.000 0.448 79 F N 1.110 121.273 119.950 0.355 0.000 2.065 79 F HA -0.256 4.269 4.527 -0.004 0.000 0.298 79 F C 2.013 178.031 175.800 0.365 0.000 1.112 79 F CA 1.838 60.023 58.000 0.308 0.000 1.212 79 F CB -0.827 38.255 39.000 0.136 0.000 0.975 79 F HN 0.158 nan 8.300 nan 0.000 0.476 80 F N -0.178 119.878 119.950 0.177 0.000 2.065 80 F HA -0.303 4.222 4.527 -0.004 0.000 0.298 80 F C 2.375 178.179 175.800 0.006 0.000 1.112 80 F CA 2.259 60.282 58.000 0.038 0.000 1.212 80 F CB -1.341 37.723 39.000 0.106 0.000 0.975 80 F HN 0.159 nan 8.300 nan 0.000 0.476 81 Y N 0.002 120.347 120.300 0.075 0.000 2.040 81 Y HA -0.347 4.213 4.550 0.016 0.000 0.275 81 Y C 2.097 177.869 175.900 -0.214 0.000 1.171 81 Y CA 2.499 60.515 58.100 -0.140 0.000 1.123 81 Y CB -0.973 37.320 38.460 -0.278 0.000 0.963 81 Y HN 0.117 nan 8.280 nan 0.000 0.493 82 F N -1.656 118.421 119.950 0.211 0.000 2.234 82 F HA -0.104 4.418 4.527 -0.008 0.000 0.296 82 F C 2.419 178.289 175.800 0.116 0.000 1.089 82 F CA 1.189 59.342 58.000 0.254 0.000 1.343 82 F CB -1.183 38.030 39.000 0.355 0.000 1.040 82 F HN 0.107 nan 8.300 nan 0.000 0.498 83 F N 0.993 120.830 119.950 -0.188 0.000 2.069 83 F HA -0.337 4.188 4.527 -0.003 0.000 0.298 83 F C 2.356 177.917 175.800 -0.397 0.000 1.113 83 F CA 1.714 59.484 58.000 -0.383 0.000 1.214 83 F CB -0.358 38.185 39.000 -0.762 0.000 0.978 83 F HN 0.010 nan 8.300 nan 0.000 0.474 84 N N -1.018 117.352 118.700 -0.551 0.000 2.120 84 N HA -0.234 4.505 4.740 -0.000 0.000 0.188 84 N C 1.839 176.723 175.510 -1.043 0.000 1.024 84 N CA 0.960 53.408 53.050 -1.003 0.000 0.852 84 N CB -0.129 37.578 38.487 -1.299 0.000 1.003 84 N HN 0.268 nan 8.380 nan 0.000 0.424 85 H N -0.859 117.883 119.070 -0.546 0.000 2.428 85 H HA -0.095 4.461 4.556 -0.001 0.000 0.296 85 H C 1.659 176.834 175.328 -0.256 0.000 1.062 85 H CA 0.854 56.745 56.048 -0.263 0.000 1.350 85 H CB -0.256 29.443 29.762 -0.105 0.000 1.403 85 H HN 0.303 nan 8.280 nan 0.000 0.533 86 F N 1.171 120.863 119.950 -0.429 0.000 2.069 86 F HA -0.268 4.258 4.527 -0.002 0.000 0.298 86 F C 2.525 178.130 175.800 -0.326 0.000 1.113 86 F CA 1.404 58.876 58.000 -0.879 0.000 1.214 86 F CB -0.859 37.779 39.000 -0.603 0.000 0.978 86 F HN 0.085 nan 8.300 nan 0.000 0.474 87 C N 0.607 119.714 119.300 -0.323 0.000 2.401 87 C HA -0.220 4.240 4.460 -0.000 0.000 0.276 87 C C 2.781 177.594 174.990 -0.295 0.000 1.233 87 C CA 1.201 60.021 59.018 -0.331 0.000 1.753 87 C CB -1.859 25.729 27.740 -0.253 0.000 2.029 87 C HN 0.557 nan 8.230 nan 0.000 0.478 88 F N -0.427 119.284 119.950 -0.399 0.000 2.095 88 F HA -0.250 4.275 4.527 -0.002 0.000 0.298 88 F C 2.580 178.250 175.800 -0.216 0.000 1.104 88 F CA 1.834 59.560 58.000 -0.456 0.000 1.232 88 F CB -0.650 38.045 39.000 -0.508 0.000 0.987 88 F HN 0.302 nan 8.300 nan 0.000 0.475 89 Y N 1.260 121.491 120.300 -0.115 0.000 2.097 89 Y HA -0.277 4.274 4.550 0.002 0.000 0.282 89 Y C 2.250 178.046 175.900 -0.174 0.000 1.152 89 Y CA 1.323 59.349 58.100 -0.124 0.000 1.136 89 Y CB -0.710 37.628 38.460 -0.203 0.000 0.975 89 Y HN -0.099 nan 8.280 nan 0.000 0.498 90 I N 0.716 120.913 120.570 -0.622 0.000 2.127 90 I HA -0.340 3.830 4.170 -0.000 0.000 0.241 90 I C 2.586 178.568 176.117 -0.224 0.000 1.075 90 I CA 1.792 62.751 61.300 -0.568 0.000 1.334 90 I CB -1.336 36.383 38.000 -0.468 0.000 1.040 90 I HN 0.382 nan 8.210 nan 0.000 0.405 91 I N 0.831 121.303 120.570 -0.163 0.000 2.163 91 I HA -0.344 3.826 4.170 -0.000 0.000 0.243 91 I C 2.303 178.424 176.117 0.007 0.000 1.085 91 I CA 1.404 62.627 61.300 -0.127 0.000 1.347 91 I CB -0.548 37.353 38.000 -0.164 0.000 1.044 91 I HN 0.292 nan 8.210 nan 0.000 0.408 92 N N 0.467 119.186 118.700 0.033 0.000 2.166 92 N HA -0.168 4.572 4.740 -0.000 0.000 0.186 92 N C 1.747 177.261 175.510 0.007 0.000 1.019 92 N CA 1.188 54.275 53.050 0.061 0.000 0.856 92 N CB -0.203 38.349 38.487 0.109 0.000 0.993 92 N HN 0.381 nan 8.380 nan 0.000 0.426 93 E N -0.390 119.759 120.200 -0.086 0.000 2.216 93 E HA -0.025 4.325 4.350 -0.000 0.000 0.192 93 E C 1.686 178.299 176.600 0.022 0.000 0.988 93 E CA 0.987 57.335 56.400 -0.087 0.000 0.834 93 E CB 0.051 29.561 29.700 -0.316 0.000 0.772 93 E HN 0.592 nan 8.360 nan 0.000 0.479 94 T N -1.771 112.823 114.554 0.066 0.000 2.999 94 T HA -0.080 4.270 4.350 -0.000 0.000 0.247 94 T C 1.518 176.352 174.700 0.223 0.000 1.012 94 T CA 0.490 62.706 62.100 0.194 0.000 1.048 94 T CB -0.444 68.524 68.868 0.167 0.000 1.020 94 T HN 0.091 nan 8.240 nan 0.000 0.478 95 N N 3.227 122.091 118.700 0.272 0.000 2.187 95 N HA -0.244 4.495 4.740 -0.000 0.000 0.194 95 N C 1.824 177.366 175.510 0.053 0.000 1.002 95 N CA 2.557 55.781 53.050 0.290 0.000 0.882 95 N CB -0.965 37.614 38.487 0.153 0.000 1.003 95 N HN 0.630 nan 8.380 nan 0.000 0.443 96 K N 0.234 120.555 120.400 -0.131 0.000 2.074 96 K HA -0.149 4.171 4.320 -0.000 0.000 0.209 96 K C 1.801 178.092 176.600 -0.515 0.000 1.048 96 K CA 1.929 57.978 56.287 -0.397 0.000 0.926 96 K CB -1.604 30.487 32.500 -0.682 0.000 0.713 96 K HN 0.691 nan 8.250 nan 0.000 0.444 97 Y N -0.301 119.890 120.300 -0.180 0.000 2.462 97 Y HA 0.488 5.038 4.550 -0.001 0.000 0.261 97 Y C 1.426 177.325 175.900 -0.002 0.000 1.146 97 Y CA -0.431 57.504 58.100 -0.277 0.000 1.283 97 Y CB 0.058 38.329 38.460 -0.315 0.000 1.090 97 Y HN 0.254 nan 8.280 nan 0.000 0.526 98 A N 1.314 124.180 122.820 0.077 0.000 2.309 98 A HA 0.245 4.565 4.320 -0.000 0.000 0.290 98 A C 1.131 178.735 177.584 0.034 0.000 1.206 98 A CA -0.390 51.628 52.037 -0.032 0.000 0.850 98 A CB 0.273 19.084 19.000 -0.316 0.000 1.118 98 A HN 0.583 nan 8.150 nan 0.000 0.523 99 L N 2.547 123.795 121.223 0.042 0.000 2.072 99 L HA 0.045 4.385 4.340 -0.000 0.000 0.205 99 L C 1.177 178.093 176.870 0.076 0.000 1.079 99 L CA 2.045 56.928 54.840 0.071 0.000 0.752 99 L CB 0.043 42.143 42.059 0.069 0.000 0.906 99 L HN 0.939 nan 8.230 nan 0.000 0.436 100 T N -4.782 109.793 114.554 0.035 0.000 2.792 100 T HA 0.395 4.744 4.350 -0.000 0.000 0.303 100 T C -1.027 173.664 174.700 -0.015 0.000 1.310 100 T CA -0.727 61.443 62.100 0.117 0.000 1.007 100 T CB 1.513 70.494 68.868 0.188 0.000 1.335 100 T HN -0.085 nan 8.240 nan 0.000 0.504 101 F N 0.649 120.615 119.950 0.027 0.000 2.538 101 F HA 0.768 5.296 4.527 0.000 0.000 0.325 101 F C 0.241 176.034 175.800 -0.011 0.000 1.066 101 F CA -0.768 57.220 58.000 -0.021 0.000 0.946 101 F CB 2.391 41.340 39.000 -0.086 0.000 1.199 101 F HN 0.746 nan 8.300 nan 0.000 0.473 102 K N 3.260 123.752 120.400 0.153 0.000 2.545 102 K HA 0.590 4.909 4.320 -0.000 0.000 0.252 102 K C -1.685 175.003 176.600 0.146 0.000 0.948 102 K CA -0.690 55.671 56.287 0.124 0.000 0.827 102 K CB 0.998 33.535 32.500 0.061 0.000 1.128 102 K HN 0.537 nan 8.250 nan 0.000 0.429 103 M N 2.960 122.663 119.600 0.171 0.000 2.238 103 M HA 0.279 4.759 4.480 -0.000 0.000 0.350 103 M C -0.401 176.111 176.300 0.354 0.000 1.138 103 M CA -0.376 55.076 55.300 0.253 0.000 1.040 103 M CB 1.305 33.980 32.600 0.124 0.000 1.639 103 M HN 0.495 nan 8.290 nan 0.000 0.451 104 N N 1.671 120.637 118.700 0.443 0.000 2.462 104 N HA 0.157 4.897 4.740 -0.000 0.000 0.242 104 N C 0.652 176.561 175.510 0.664 0.000 1.010 104 N CA -0.216 53.132 53.050 0.496 0.000 0.939 104 N CB 0.463 39.253 38.487 0.504 0.000 1.127 104 N HN 0.636 nan 8.380 nan 0.000 0.509 105 F N 4.597 124.784 119.950 0.395 0.000 2.106 105 F HA -0.374 4.154 4.527 0.001 0.000 0.299 105 F C 2.166 178.189 175.800 0.372 0.000 1.082 105 F CA 2.223 60.453 58.000 0.383 0.000 1.244 105 F CB -0.303 38.842 39.000 0.242 0.000 0.997 105 F HN 0.647 nan 8.300 nan 0.000 0.486 106 A N -0.238 122.781 122.820 0.331 0.000 1.958 106 A HA -0.274 4.046 4.320 -0.000 0.000 0.221 106 A C 2.066 179.545 177.584 -0.174 0.000 1.178 106 A CA 2.109 54.155 52.037 0.015 0.000 0.642 106 A CB -1.667 17.290 19.000 -0.072 0.000 0.816 106 A HN 0.487 nan 8.150 nan 0.000 0.453 107 F N -2.718 117.258 119.950 0.044 0.000 2.604 107 F HA 0.008 4.534 4.527 -0.001 0.000 0.298 107 F C 1.418 177.137 175.800 -0.135 0.000 1.131 107 F CA 0.778 58.731 58.000 -0.078 0.000 1.457 107 F CB -0.163 38.771 39.000 -0.109 0.000 1.095 107 F HN 0.303 nan 8.300 nan 0.000 0.574 108 Y N -2.104 118.274 120.300 0.130 0.000 2.481 108 Y HA 0.201 4.751 4.550 -0.001 0.000 0.247 108 Y C 1.618 177.459 175.900 -0.097 0.000 1.151 108 Y CA -0.225 57.967 58.100 0.153 0.000 1.238 108 Y CB 0.273 38.791 38.460 0.097 0.000 1.179 108 Y HN -0.008 nan 8.280 nan 0.000 0.524 109 I N 1.153 121.577 120.570 -0.244 0.000 4.070 109 I HA 0.163 4.333 4.170 -0.000 0.000 0.328 109 I C -1.087 174.880 176.117 -0.251 0.000 1.298 109 I CA -0.839 60.269 61.300 -0.319 0.000 1.173 109 I CB -0.351 37.310 38.000 -0.565 0.000 1.051 109 I HN -0.143 nan 8.210 nan 0.000 0.409 110 P HA -0.057 nan 4.420 nan 0.000 0.242 110 P C 0.091 177.069 177.300 -0.538 0.000 1.197 110 P CA 1.168 63.945 63.100 -0.538 0.000 0.765 110 P CB -0.152 31.140 31.700 -0.680 0.000 0.936 111 Y N -0.852 119.509 120.300 0.102 0.000 2.500 111 Y HA 0.436 4.987 4.550 0.003 0.000 0.246 111 Y C 1.713 177.687 175.900 0.123 0.000 1.146 111 Y CA 0.160 58.337 58.100 0.127 0.000 1.230 111 Y CB 0.062 38.697 38.460 0.292 0.000 1.214 111 Y HN 0.081 nan 8.280 nan 0.000 0.526 112 G N 0.741 109.644 108.800 0.172 0.000 2.508 112 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.220 112 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.220 112 G C 1.212 176.215 174.900 0.172 0.000 1.287 112 G CA 0.206 45.387 45.100 0.135 0.000 0.916 112 G HN 0.550 nan 8.290 nan 0.000 0.574 113 S N -0.724 115.059 115.700 0.139 0.000 2.392 113 S HA -0.169 4.301 4.470 -0.000 0.000 0.232 113 S C 2.457 177.183 174.600 0.210 0.000 1.041 113 S CA 2.985 61.268 58.200 0.139 0.000 1.026 113 S CB -0.550 62.704 63.200 0.089 0.000 0.845 113 S HN 1.963 nan 8.310 nan 0.000 0.465 114 V N 2.330 122.407 119.914 0.271 0.000 2.380 114 V HA -0.074 4.046 4.120 -0.000 0.000 0.251 114 V C 2.638 178.986 176.094 0.423 0.000 1.063 114 V CA 2.226 64.753 62.300 0.378 0.000 1.055 114 V CB -1.436 30.668 31.823 0.469 0.000 0.657 114 V HN 0.690 nan 8.190 nan 0.000 0.455 115 G N -0.738 108.343 108.800 0.468 0.000 2.408 115 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.217 115 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.217 115 G C 1.433 176.513 174.900 0.301 0.000 1.150 115 G CA 1.010 46.399 45.100 0.482 0.000 0.776 115 G HN 0.499 nan 8.290 nan 0.000 0.542 116 I N 1.166 121.889 120.570 0.256 0.000 2.546 116 I HA -0.027 4.143 4.170 -0.000 0.000 0.255 116 I C 2.121 178.390 176.117 0.254 0.000 1.163 116 I CA 0.707 62.163 61.300 0.261 0.000 1.457 116 I CB -0.074 38.083 38.000 0.261 0.000 1.092 116 I HN 0.050 nan 8.210 nan 0.000 0.434 117 D N 0.066 120.617 120.400 0.253 0.000 2.117 117 D HA -0.121 4.519 4.640 -0.000 0.000 0.197 117 D C 2.416 178.819 176.300 0.173 0.000 0.987 117 D CA 1.353 55.523 54.000 0.283 0.000 0.829 117 D CB -0.008 41.028 40.800 0.393 0.000 0.961 117 D HN 0.157 nan 8.370 nan 0.000 0.460 118 V N 1.488 121.404 119.914 0.003 0.000 2.261 118 V HA -0.231 3.889 4.120 -0.000 0.000 0.246 118 V C 2.576 178.518 176.094 -0.253 0.000 1.047 118 V CA 1.060 63.137 62.300 -0.372 0.000 1.015 118 V CB -0.603 30.701 31.823 -0.865 0.000 0.642 118 V HN 0.122 nan 8.190 nan 0.000 0.446 119 L N 0.936 122.066 121.223 -0.155 0.000 1.978 119 L HA -0.253 4.086 4.340 -0.000 0.000 0.218 119 L C 2.509 179.386 176.870 0.011 0.000 1.075 119 L CA 2.701 57.388 54.840 -0.255 0.000 0.767 119 L CB -0.899 41.045 42.059 -0.191 0.000 0.890 119 L HN 0.386 nan 8.230 nan 0.000 0.434 120 K N -0.151 120.299 120.400 0.082 0.000 2.074 120 K HA -0.210 4.110 4.320 -0.000 0.000 0.209 120 K C 1.854 178.472 176.600 0.029 0.000 1.048 120 K CA 2.003 58.323 56.287 0.055 0.000 0.926 120 K CB -0.575 32.011 32.500 0.143 0.000 0.713 120 K HN 0.467 nan 8.250 nan 0.000 0.444 121 N N 0.105 118.813 118.700 0.013 0.000 2.142 121 N HA -0.109 4.631 4.740 -0.000 0.000 0.186 121 N C 1.790 177.347 175.510 0.078 0.000 1.023 121 N CA 1.454 54.528 53.050 0.040 0.000 0.852 121 N CB -0.433 38.040 38.487 -0.025 0.000 0.998 121 N HN 0.047 nan 8.380 nan 0.000 0.424 122 V N 0.986 120.863 119.914 -0.061 0.000 2.278 122 V HA -0.252 3.867 4.120 -0.000 0.000 0.251 122 V C 1.936 177.984 176.094 -0.076 0.000 1.062 122 V CA 1.599 63.838 62.300 -0.102 0.000 1.038 122 V CB -0.696 30.968 31.823 -0.264 0.000 0.646 122 V HN 0.136 nan 8.190 nan 0.000 0.447 123 F N 0.199 120.090 119.950 -0.099 0.000 2.206 123 F HA -0.104 4.422 4.527 -0.001 0.000 0.298 123 F C 2.350 178.137 175.800 -0.023 0.000 1.090 123 F CA 1.535 59.483 58.000 -0.085 0.000 1.323 123 F CB -0.510 38.392 39.000 -0.163 0.000 1.028 123 F HN 0.210 nan 8.300 nan 0.000 0.492 124 D N -0.979 119.508 120.400 0.144 0.000 2.117 124 D HA -0.239 4.400 4.640 -0.000 0.000 0.197 124 D C 2.016 178.398 176.300 0.135 0.000 0.987 124 D CA 1.305 55.360 54.000 0.092 0.000 0.829 124 D CB -0.643 40.185 40.800 0.048 0.000 0.961 124 D HN 0.281 nan 8.370 nan 0.000 0.460 125 Y N 1.527 121.837 120.300 0.017 0.000 2.145 125 Y HA -0.133 4.418 4.550 0.001 0.000 0.286 125 Y C 2.330 178.155 175.900 -0.125 0.000 1.145 125 Y CA 1.156 59.235 58.100 -0.035 0.000 1.148 125 Y CB -0.392 38.102 38.460 0.057 0.000 0.981 125 Y HN -0.106 nan 8.280 nan 0.000 0.507 126 L N -1.617 119.567 121.223 -0.064 0.000 2.093 126 L HA -0.236 4.104 4.340 -0.000 0.000 0.208 126 L C 2.233 178.996 176.870 -0.178 0.000 1.085 126 L CA 1.566 56.279 54.840 -0.213 0.000 0.755 126 L CB -0.804 41.095 42.059 -0.267 0.000 0.904 126 L HN 0.264 nan 8.230 nan 0.000 0.435 127 Y N 0.991 121.195 120.300 -0.158 0.000 2.224 127 Y HA -0.243 4.306 4.550 -0.001 0.000 0.289 127 Y C 2.604 178.356 175.900 -0.248 0.000 1.146 127 Y CA 1.490 59.509 58.100 -0.134 0.000 1.182 127 Y CB 0.153 38.569 38.460 -0.074 0.000 0.983 127 Y HN 0.137 nan 8.280 nan 0.000 0.524 128 E N 0.188 120.284 120.200 -0.174 0.000 2.106 128 E HA -0.170 4.180 4.350 -0.000 0.000 0.192 128 E C 2.001 177.966 176.600 -1.058 0.000 0.984 128 E CA 0.956 57.047 56.400 -0.515 0.000 0.806 128 E CB -0.481 28.937 29.700 -0.469 0.000 0.750 128 E HN 0.498 nan 8.360 nan 0.000 0.458 129 L N 0.902 121.616 121.223 -0.849 0.000 2.599 129 L HA -0.001 4.339 4.340 -0.000 0.000 0.230 129 L C 0.043 176.646 176.870 -0.446 0.000 1.141 129 L CA 0.154 54.563 54.840 -0.717 0.000 0.877 129 L CB -0.292 41.444 42.059 -0.537 0.000 1.009 129 L HN 0.095 nan 8.230 nan 0.000 0.447 130 N N 0.636 119.067 118.700 -0.448 0.000 2.696 130 N HA -0.246 4.493 4.740 -0.000 0.000 0.256 130 N C -0.814 174.574 175.510 -0.203 0.000 1.031 130 N CA 0.488 53.325 53.050 -0.355 0.000 0.730 130 N CB -1.011 37.297 38.487 -0.299 0.000 0.894 130 N HN 0.321 nan 8.380 nan 0.000 0.544 131 I N 0.583 121.058 120.570 -0.158 0.000 2.433 131 I HA 0.375 4.545 4.170 -0.000 0.000 0.292 131 I C -1.966 174.184 176.117 0.054 0.000 1.001 131 I CA -2.329 58.958 61.300 -0.021 0.000 1.119 131 I CB 1.887 39.899 38.000 0.020 0.000 1.289 131 I HN 0.017 nan 8.210 nan 0.000 0.438 132 P HA 0.002 nan 4.420 nan 0.000 0.262 132 P C -0.668 176.799 177.300 0.278 0.000 1.182 132 P CA 0.197 63.475 63.100 0.297 0.000 0.761 132 P CB 0.302 32.216 31.700 0.357 0.000 0.795 133 T N 0.954 115.655 114.554 0.245 0.000 2.908 133 T HA 0.801 5.151 4.350 -0.000 0.000 0.290 133 T C -0.437 174.388 174.700 0.209 0.000 1.034 133 T CA -0.836 61.379 62.100 0.191 0.000 1.010 133 T CB 1.058 70.013 68.868 0.145 0.000 1.068 133 T HN 0.138 nan 8.240 nan 0.000 0.481 134 I N 2.226 122.934 120.570 0.231 0.000 2.500 134 I HA 0.310 4.479 4.170 -0.000 0.000 0.286 134 I C -1.172 175.093 176.117 0.246 0.000 1.063 134 I CA -1.005 60.431 61.300 0.226 0.000 1.062 134 I CB 2.049 40.188 38.000 0.232 0.000 1.223 134 I HN 0.519 nan 8.210 nan 0.000 0.435 135 L N 6.137 127.478 121.223 0.196 0.000 2.283 135 L HA 0.326 4.665 4.340 -0.000 0.000 0.287 135 L C 0.136 177.096 176.870 0.149 0.000 1.073 135 L CA 0.265 55.229 54.840 0.207 0.000 0.822 135 L CB 0.424 42.464 42.059 -0.033 0.000 1.186 135 L HN 0.442 nan 8.230 nan 0.000 0.436 136 D N 5.439 125.961 120.400 0.204 0.000 2.435 136 D HA 0.050 4.690 4.640 -0.000 0.000 0.230 136 D C 0.391 176.806 176.300 0.190 0.000 1.215 136 D CA 0.284 54.388 54.000 0.173 0.000 0.947 136 D CB 0.602 41.510 40.800 0.179 0.000 1.048 136 D HN 0.698 nan 8.370 nan 0.000 0.512 137 M N 2.032 121.692 119.600 0.099 0.000 2.300 137 M HA 0.087 4.567 4.480 -0.000 0.000 0.313 137 M C 0.127 176.405 176.300 -0.036 0.000 0.988 137 M CA -0.177 55.144 55.300 0.034 0.000 1.012 137 M CB 0.282 32.805 32.600 -0.129 0.000 1.586 137 M HN 0.077 nan 8.290 nan 0.000 0.562 138 K N 2.526 122.930 120.400 0.007 0.000 3.213 138 K HA -0.176 4.143 4.320 -0.000 0.000 0.266 138 K C -0.005 176.548 176.600 -0.078 0.000 0.911 138 K CA 0.614 56.904 56.287 0.005 0.000 0.684 138 K CB -2.109 30.414 32.500 0.039 0.000 1.402 138 K HN 0.684 nan 8.250 nan 0.000 0.465 139 I N -0.993 119.474 120.570 -0.171 0.000 2.836 139 I HA 0.189 4.359 4.170 -0.000 0.000 0.285 139 I C 0.277 176.285 176.117 -0.182 0.000 1.174 139 I CA -0.038 61.053 61.300 -0.348 0.000 1.405 139 I CB 0.714 38.380 38.000 -0.557 0.000 1.385 139 I HN 0.420 nan 8.210 nan 0.000 0.594 140 N N 2.165 120.753 118.700 -0.187 0.000 2.815 140 N HA 0.598 5.338 4.740 -0.000 0.000 0.253 140 N C -1.630 173.904 175.510 0.041 0.000 1.202 140 N CA -0.867 52.166 53.050 -0.029 0.000 0.925 140 N CB 2.095 40.589 38.487 0.012 0.000 1.622 140 N HN 0.852 nan 8.380 nan 0.000 0.497 141 D N -0.268 120.176 120.400 0.074 0.000 3.056 141 D HA 0.141 4.781 4.640 -0.000 0.000 0.303 141 D C -1.363 174.977 176.300 0.067 0.000 1.195 141 D CA -0.560 53.497 54.000 0.095 0.000 0.721 141 D CB 0.766 41.677 40.800 0.185 0.000 1.276 141 D HN 0.636 nan 8.370 nan 0.000 0.452 142 I N -0.244 120.355 120.570 0.049 0.000 2.395 142 I HA 0.566 4.736 4.170 -0.000 0.000 0.289 142 I C 1.659 177.794 176.117 0.031 0.000 1.023 142 I CA 0.145 61.461 61.300 0.027 0.000 1.350 142 I CB 0.857 38.864 38.000 0.011 0.000 1.409 142 I HN 0.521 nan 8.210 nan 0.000 0.507 143 G N 5.786 114.603 108.800 0.028 0.000 3.898 143 G HA2 -0.477 3.483 3.960 -0.000 0.000 0.267 143 G HA3 -0.477 3.483 3.960 -0.000 0.000 0.267 143 G C 0.939 175.855 174.900 0.026 0.000 0.909 143 G CA 1.922 47.040 45.100 0.030 0.000 0.790 143 G HN 0.860 nan 8.290 nan 0.000 1.411 144 N N -0.163 118.543 118.700 0.010 0.000 2.258 144 N HA -0.041 4.699 4.740 -0.000 0.000 0.187 144 N C 2.224 177.723 175.510 -0.018 0.000 1.012 144 N CA 1.731 54.779 53.050 -0.003 0.000 0.870 144 N CB -0.362 38.119 38.487 -0.010 0.000 0.977 144 N HN 0.464 nan 8.380 nan 0.000 0.434 145 T N -0.482 114.063 114.554 -0.014 0.000 2.851 145 T HA -0.045 4.305 4.350 -0.000 0.000 0.262 145 T C 2.059 176.729 174.700 -0.050 0.000 1.043 145 T CA 0.978 63.051 62.100 -0.044 0.000 1.140 145 T CB -0.272 68.583 68.868 -0.022 0.000 0.872 145 T HN 0.232 nan 8.240 nan 0.000 0.446 146 V N 0.923 120.867 119.914 0.051 0.000 2.867 146 V HA -0.054 4.066 4.120 -0.000 0.000 0.260 146 V C 1.895 178.055 176.094 0.109 0.000 1.099 146 V CA 1.546 63.945 62.300 0.165 0.000 1.122 146 V CB -0.722 31.214 31.823 0.188 0.000 0.708 146 V HN 0.402 nan 8.190 nan 0.000 0.490 147 K N 0.542 120.964 120.400 0.036 0.000 2.362 147 K HA -0.072 4.248 4.320 -0.000 0.000 0.200 147 K C 1.906 178.500 176.600 -0.010 0.000 1.046 147 K CA 1.288 57.594 56.287 0.031 0.000 0.952 147 K CB -0.291 32.213 32.500 0.006 0.000 0.753 147 K HN 0.523 nan 8.250 nan 0.000 0.466 148 N N 0.221 118.855 118.700 -0.110 0.000 2.188 148 N HA -0.129 4.611 4.740 -0.000 0.000 0.184 148 N C 1.537 176.944 175.510 -0.171 0.000 1.018 148 N CA 1.276 54.206 53.050 -0.201 0.000 0.858 148 N CB -0.146 38.122 38.487 -0.365 0.000 0.989 148 N HN 0.236 nan 8.380 nan 0.000 0.426 149 Y N 1.285 121.577 120.300 -0.014 0.000 2.263 149 Y HA 0.035 4.584 4.550 -0.001 0.000 0.292 149 Y C 2.555 178.457 175.900 0.005 0.000 1.130 149 Y CA 0.657 58.752 58.100 -0.009 0.000 1.179 149 Y CB -0.339 38.096 38.460 -0.041 0.000 0.998 149 Y HN 0.006 nan 8.280 nan 0.000 0.532 150 R N 1.027 121.643 120.500 0.193 0.000 2.096 150 R HA -0.196 4.144 4.340 -0.000 0.000 0.235 150 R C 2.261 178.620 176.300 0.099 0.000 1.127 150 R CA 1.750 57.978 56.100 0.214 0.000 0.968 150 R CB -0.140 30.294 30.300 0.223 0.000 0.861 150 R HN 0.299 nan 8.270 nan 0.000 0.440 151 K N -0.422 120.017 120.400 0.064 0.000 2.062 151 K HA -0.166 4.154 4.320 -0.000 0.000 0.205 151 K C 1.935 178.566 176.600 0.051 0.000 1.051 151 K CA 1.321 57.631 56.287 0.039 0.000 0.941 151 K CB -0.312 32.203 32.500 0.024 0.000 0.719 151 K HN 0.121 nan 8.250 nan 0.000 0.440 152 F N 1.825 121.717 119.950 -0.097 0.000 2.075 152 F HA -0.148 4.378 4.527 -0.001 0.000 0.297 152 F C 1.687 177.389 175.800 -0.163 0.000 1.113 152 F CA 1.456 59.397 58.000 -0.099 0.000 1.218 152 F CB -0.328 38.594 39.000 -0.129 0.000 0.984 152 F HN -0.025 nan 8.300 nan 0.000 0.472 153 I N -0.889 119.387 120.570 -0.490 0.000 2.110 153 I HA -0.296 3.874 4.170 -0.000 0.000 0.236 153 I C 2.194 177.768 176.117 -0.905 0.000 1.068 153 I CA 1.577 62.329 61.300 -0.914 0.000 1.333 153 I CB -0.680 36.697 38.000 -1.039 0.000 1.054 153 I HN 0.017 nan 8.210 nan 0.000 0.402 154 F N 0.228 119.881 119.950 -0.495 0.000 2.512 154 F HA -0.024 4.503 4.527 0.000 0.000 0.296 154 F C 2.443 177.977 175.800 -0.443 0.000 1.110 154 F CA 0.853 58.475 58.000 -0.630 0.000 1.446 154 F CB -0.342 37.881 39.000 -1.295 0.000 1.092 154 F HN 0.114 nan 8.300 nan 0.000 0.554 155 E N -1.166 118.933 120.200 -0.169 0.000 2.134 155 E HA -0.120 4.230 4.350 -0.000 0.000 0.194 155 E C 1.994 178.530 176.600 -0.107 0.000 0.937 155 E CA 0.242 56.589 56.400 -0.089 0.000 0.874 155 E CB -0.320 29.372 29.700 -0.013 0.000 0.853 155 E HN 0.301 nan 8.360 nan 0.000 0.471 156 Y N 1.190 121.358 120.300 -0.219 0.000 2.184 156 Y HA -0.043 4.507 4.550 -0.001 0.000 0.290 156 Y C 1.786 177.494 175.900 -0.319 0.000 1.129 156 Y CA 1.531 59.505 58.100 -0.209 0.000 1.144 156 Y CB 0.044 38.437 38.460 -0.113 0.000 0.995 156 Y HN 0.030 nan 8.280 nan 0.000 0.513 157 L N -0.156 120.727 121.223 -0.567 0.000 2.375 157 L HA 0.003 4.343 4.340 -0.000 0.000 0.215 157 L C 0.964 177.539 176.870 -0.491 0.000 1.108 157 L CA 0.717 55.117 54.840 -0.732 0.000 0.830 157 L CB -0.249 41.067 42.059 -1.239 0.000 0.959 157 L HN 0.044 nan 8.230 nan 0.000 0.457 158 K N 0.310 120.477 120.400 -0.390 0.000 3.117 158 K HA -0.160 4.159 4.320 -0.000 0.000 0.269 158 K C 0.350 176.919 176.600 -0.052 0.000 1.098 158 K CA 0.318 56.486 56.287 -0.198 0.000 0.785 158 K CB -1.359 30.978 32.500 -0.272 0.000 1.242 158 K HN 0.273 nan 8.250 nan 0.000 0.491 159 S N 0.159 115.709 115.700 -0.250 0.000 2.585 159 S HA 0.053 4.522 4.470 -0.000 0.000 0.273 159 S C 0.992 175.589 174.600 -0.005 0.000 1.339 159 S CA -0.496 57.629 58.200 -0.125 0.000 1.028 159 S CB 0.743 63.654 63.200 -0.482 0.000 0.906 159 S HN 0.197 nan 8.310 nan 0.000 0.528 160 D N 1.066 121.453 120.400 -0.022 0.000 2.323 160 D HA 0.131 4.770 4.640 -0.000 0.000 0.209 160 D C 0.493 176.454 176.300 -0.565 0.000 0.973 160 D CA 0.756 54.589 54.000 -0.279 0.000 0.874 160 D CB 0.287 40.841 40.800 -0.410 0.000 0.930 160 D HN 0.623 nan 8.370 nan 0.000 0.521 161 S N -1.172 114.394 115.700 -0.223 0.000 2.656 161 S HA 0.503 4.973 4.470 -0.000 0.000 0.265 161 S C -0.860 173.749 174.600 0.015 0.000 1.132 161 S CA -0.934 57.226 58.200 -0.067 0.000 0.819 161 S CB 1.885 64.850 63.200 -0.391 0.000 1.119 161 S HN 0.268 nan 8.310 nan 0.000 0.476 162 C N -0.311 119.075 119.300 0.143 0.000 3.306 162 C HA 0.919 5.379 4.460 -0.000 0.000 0.335 162 C C -0.191 174.939 174.990 0.235 0.000 1.382 162 C CA -0.002 59.072 59.018 0.094 0.000 1.254 162 C CB 0.709 28.364 27.740 -0.141 0.000 1.555 162 C HN 1.581 nan 8.230 nan 0.000 0.463 163 T N -0.379 114.279 114.554 0.174 0.000 2.875 163 T HA 0.674 5.024 4.350 -0.000 0.000 0.284 163 T C -0.460 174.311 174.700 0.118 0.000 0.995 163 T CA -0.378 61.842 62.100 0.200 0.000 1.060 163 T CB 1.371 70.329 68.868 0.150 0.000 0.967 163 T HN 2.315 nan 8.240 nan 0.000 0.476 164 V N 2.199 122.196 119.914 0.139 0.000 2.760 164 V HA 0.609 4.729 4.120 -0.000 0.000 0.309 164 V C -1.342 174.813 176.094 0.102 0.000 1.077 164 V CA -1.025 61.329 62.300 0.090 0.000 0.910 164 V CB 2.065 33.946 31.823 0.096 0.000 1.008 164 V HN 1.027 nan 8.190 nan 0.000 0.424 165 N N 5.648 124.391 118.700 0.073 0.000 2.527 165 N HA 0.325 5.065 4.740 -0.000 0.000 0.236 165 N C 0.631 176.202 175.510 0.102 0.000 0.999 165 N CA -0.446 52.661 53.050 0.096 0.000 0.935 165 N CB 1.103 39.640 38.487 0.083 0.000 1.132 165 N HN 0.861 nan 8.380 nan 0.000 0.511 166 I N 1.216 121.855 120.570 0.116 0.000 3.735 166 I HA 0.059 4.229 4.170 -0.000 0.000 0.310 166 I C 1.479 177.644 176.117 0.080 0.000 1.270 166 I CA -0.338 61.015 61.300 0.088 0.000 1.207 166 I CB -0.459 37.592 38.000 0.084 0.000 1.013 166 I HN 0.297 nan 8.210 nan 0.000 0.452 167 Y N 3.933 124.246 120.300 0.020 0.000 2.132 167 Y HA -0.304 4.246 4.550 -0.001 0.000 0.280 167 Y C 2.184 178.077 175.900 -0.013 0.000 1.193 167 Y CA 2.377 60.475 58.100 -0.002 0.000 1.157 167 Y CB -0.252 38.197 38.460 -0.019 0.000 0.966 167 Y HN 0.479 nan 8.280 nan 0.000 0.511 168 M N -0.945 118.487 119.600 -0.280 0.000 2.530 168 M HA 0.470 4.949 4.480 -0.000 0.000 0.231 168 M C 0.491 176.672 176.300 -0.198 0.000 1.180 168 M CA 0.697 55.786 55.300 -0.351 0.000 0.985 168 M CB 0.042 32.544 32.600 -0.164 0.000 1.623 168 M HN 0.195 nan 8.290 nan 0.000 0.475 169 G N -0.477 108.236 108.800 -0.144 0.000 2.337 169 G HA2 0.046 4.006 3.960 -0.000 0.000 0.310 169 G HA3 0.046 4.006 3.960 -0.000 0.000 0.310 169 G C -0.523 174.361 174.900 -0.028 0.000 1.534 169 G CA -0.089 44.962 45.100 -0.081 0.000 0.982 169 G HN 0.079 nan 8.290 nan 0.000 0.672 170 T N -0.799 113.742 114.554 -0.021 0.000 2.978 170 T HA 0.075 4.425 4.350 -0.000 0.000 0.248 170 T C 2.017 176.719 174.700 0.004 0.000 1.018 170 T CA 1.293 63.396 62.100 0.005 0.000 1.026 170 T CB -0.133 68.737 68.868 0.004 0.000 1.032 170 T HN 0.320 nan 8.240 nan 0.000 0.485 171 N N 2.088 120.777 118.700 -0.019 0.000 2.443 171 N HA -0.051 4.689 4.740 -0.000 0.000 0.184 171 N C 1.829 177.350 175.510 0.019 0.000 1.037 171 N CA 1.314 54.353 53.050 -0.019 0.000 0.896 171 N CB -0.382 38.083 38.487 -0.036 0.000 0.959 171 N HN 0.690 nan 8.380 nan 0.000 0.442 172 M N -1.357 118.259 119.600 0.026 0.000 2.296 172 M HA -0.001 4.479 4.480 -0.000 0.000 0.265 172 M C 1.461 177.805 176.300 0.073 0.000 1.064 172 M CA 1.404 56.734 55.300 0.050 0.000 1.109 172 M CB -0.431 32.199 32.600 0.049 0.000 1.396 172 M HN -0.041 nan 8.290 nan 0.000 0.430 173 L N 0.787 122.052 121.223 0.070 0.000 2.191 173 L HA -0.122 4.218 4.340 -0.000 0.000 0.212 173 L C 2.752 179.683 176.870 0.102 0.000 1.103 173 L CA 1.344 56.235 54.840 0.085 0.000 0.769 173 L CB -0.710 41.397 42.059 0.079 0.000 0.908 173 L HN 0.470 nan 8.230 nan 0.000 0.438 174 K N -0.344 120.117 120.400 0.102 0.000 2.366 174 K HA -0.126 4.194 4.320 -0.000 0.000 0.198 174 K C 0.942 177.631 176.600 0.147 0.000 1.044 174 K CA 0.963 57.337 56.287 0.144 0.000 0.973 174 K CB 0.222 32.802 32.500 0.132 0.000 0.767 174 K HN 0.302 nan 8.250 nan 0.000 0.475 175 D N -0.124 120.342 120.400 0.110 0.000 2.392 175 D HA 0.071 4.711 4.640 -0.000 0.000 0.206 175 D C 1.618 177.987 176.300 0.115 0.000 1.046 175 D CA 0.363 54.420 54.000 0.094 0.000 0.865 175 D CB 0.455 41.302 40.800 0.078 0.000 0.969 175 D HN 0.231 nan 8.370 nan 0.000 0.509 176 I N -0.008 120.644 120.570 0.137 0.000 2.556 176 I HA -0.108 4.062 4.170 -0.000 0.000 0.251 176 I C 1.961 178.166 176.117 0.148 0.000 1.105 176 I CA 0.535 61.951 61.300 0.194 0.000 1.436 176 I CB 0.330 38.447 38.000 0.195 0.000 1.139 176 I HN -0.031 nan 8.210 nan 0.000 0.438 177 C N -0.499 118.851 119.300 0.084 0.000 2.514 177 C HA 0.034 4.494 4.460 -0.000 0.000 0.271 177 C C 0.611 175.582 174.990 -0.032 0.000 1.399 177 C CA -0.069 58.948 59.018 -0.001 0.000 1.765 177 C CB -0.966 26.785 27.740 0.019 0.000 1.893 177 C HN 0.383 nan 8.230 nan 0.000 0.531 178 Y N 0.789 120.998 120.300 -0.151 0.000 2.442 178 Y HA 0.557 5.107 4.550 -0.000 0.000 0.344 178 Y C -1.286 174.466 175.900 -0.247 0.000 0.976 178 Y CA -1.294 56.605 58.100 -0.335 0.000 1.040 178 Y CB 0.877 39.178 38.460 -0.265 0.000 1.228 178 Y HN -0.003 nan 8.280 nan 0.000 0.451 179 D N 4.293 123.958 120.400 -1.224 0.000 2.440 179 D HA 0.249 4.888 4.640 -0.000 0.000 0.252 179 D C -0.940 174.698 176.300 -1.104 0.000 1.180 179 D CA 0.053 53.555 54.000 -0.831 0.000 0.894 179 D CB 1.008 41.577 40.800 -0.384 0.000 1.111 179 D HN 0.840 nan 8.370 nan 0.000 0.544 180 E N 2.735 122.427 120.200 -0.846 0.000 1.979 180 E HA 0.299 4.649 4.350 -0.000 0.000 0.285 180 E C 0.432 176.901 176.600 -0.218 0.000 1.188 180 E CA -0.190 55.943 56.400 -0.444 0.000 1.214 180 E CB -0.038 29.631 29.700 -0.052 0.000 1.210 180 E HN 0.685 nan 8.360 nan 0.000 0.477 181 E N -0.641 119.428 120.200 -0.218 0.000 2.209 181 E HA 0.006 4.355 4.350 -0.000 0.000 0.192 181 E C 1.121 177.658 176.600 -0.104 0.000 0.979 181 E CA 0.718 57.045 56.400 -0.121 0.000 1.419 181 E CB 0.536 30.175 29.700 -0.102 0.000 3.128 181 E HN 0.441 nan 8.360 nan 0.000 0.975 182 K N 0.192 120.504 120.400 -0.147 0.000 2.554 182 K HA 0.243 4.563 4.320 -0.000 0.000 0.211 182 K C 0.143 176.661 176.600 -0.135 0.000 1.226 182 K CA -0.156 56.069 56.287 -0.104 0.000 1.025 182 K CB 0.422 32.877 32.500 -0.075 0.000 1.021 182 K HN -0.027 nan 8.250 nan 0.000 0.600 183 N N 1.840 120.400 118.700 -0.232 0.000 2.641 183 N HA -0.159 4.581 4.740 -0.000 0.000 0.267 183 N C -1.573 173.778 175.510 -0.265 0.000 1.087 183 N CA 0.645 53.550 53.050 -0.241 0.000 0.731 183 N CB -0.611 37.864 38.487 -0.021 0.000 0.886 183 N HN 0.249 nan 8.380 nan 0.000 0.547 184 K N 1.422 121.503 120.400 -0.532 0.000 2.316 184 K HA 0.536 4.856 4.320 -0.000 0.000 0.251 184 K C -1.231 174.797 176.600 -0.953 0.000 0.934 184 K CA -0.397 55.566 56.287 -0.540 0.000 0.802 184 K CB 0.852 33.073 32.500 -0.466 0.000 1.171 184 K HN 0.247 nan 8.250 nan 0.000 0.426 185 Y N 2.251 122.156 120.300 -0.658 0.000 2.364 185 Y HA 0.461 5.010 4.550 -0.000 0.000 0.340 185 Y C -0.611 174.814 175.900 -0.791 0.000 0.975 185 Y CA -0.701 57.052 58.100 -0.578 0.000 1.089 185 Y CB 1.275 39.607 38.460 -0.213 0.000 1.192 185 Y HN 0.427 nan 8.280 nan 0.000 0.454 186 Y N -0.396 119.735 120.300 -0.282 0.000 2.598 186 Y HA 0.611 5.161 4.550 0.000 0.000 0.340 186 Y C 0.038 175.623 175.900 -0.525 0.000 1.038 186 Y CA -1.575 56.153 58.100 -0.620 0.000 1.100 186 Y CB 1.684 39.215 38.460 -1.548 0.000 1.281 186 Y HN 0.403 nan 8.280 nan 0.000 0.488 187 S N 0.452 115.901 115.700 -0.418 0.000 2.617 187 S HA 0.914 5.384 4.470 -0.000 0.000 0.283 187 S C -0.600 173.741 174.600 -0.433 0.000 1.189 187 S CA -0.537 57.282 58.200 -0.636 0.000 1.036 187 S CB 1.421 63.981 63.200 -1.067 0.000 1.014 187 S HN 0.805 nan 8.310 nan 0.000 0.522 188 A N 1.217 123.749 122.820 -0.480 0.000 2.594 188 A HA 0.836 5.155 4.320 -0.000 0.000 0.291 188 A C -1.893 175.538 177.584 -0.254 0.000 1.105 188 A CA -0.693 51.238 52.037 -0.177 0.000 0.694 188 A CB 0.929 19.941 19.000 0.019 0.000 1.291 188 A HN 0.638 nan 8.150 nan 0.000 0.410 189 F N 0.592 120.606 119.950 0.107 0.000 2.518 189 F HA 0.520 5.047 4.527 -0.001 0.000 0.323 189 F C 0.362 176.250 175.800 0.147 0.000 1.129 189 F CA -0.696 57.398 58.000 0.156 0.000 0.920 189 F CB 2.407 41.512 39.000 0.175 0.000 1.160 189 F HN 0.548 nan 8.300 nan 0.000 0.440 190 V N 2.427 122.559 119.914 0.363 0.000 2.539 190 V HA 0.546 4.666 4.120 -0.000 0.000 0.292 190 V C -0.245 176.007 176.094 0.263 0.000 1.045 190 V CA -1.050 61.415 62.300 0.275 0.000 0.945 190 V CB 1.482 33.458 31.823 0.255 0.000 0.993 190 V HN 0.625 nan 8.190 nan 0.000 0.464 191 L N 4.670 126.005 121.223 0.187 0.000 2.485 191 L HA 0.216 4.556 4.340 -0.000 0.000 0.279 191 L C 0.961 177.909 176.870 0.131 0.000 1.124 191 L CA -0.120 54.806 54.840 0.143 0.000 0.888 191 L CB 0.651 42.779 42.059 0.114 0.000 1.217 191 L HN 0.643 nan 8.230 nan 0.000 0.464 192 V N 1.737 121.715 119.914 0.106 0.000 2.490 192 V HA 0.185 4.305 4.120 -0.000 0.000 0.238 192 V C 0.738 176.848 176.094 0.026 0.000 1.056 192 V CA 0.974 63.309 62.300 0.058 0.000 1.075 192 V CB 0.143 31.944 31.823 -0.037 0.000 0.746 192 V HN 0.596 nan 8.190 nan 0.000 0.479 193 K N 1.402 121.760 120.400 -0.069 0.000 2.513 193 K HA 0.465 4.785 4.320 -0.000 0.000 0.251 193 K C -1.089 175.460 176.600 -0.086 0.000 0.939 193 K CA -0.070 56.135 56.287 -0.136 0.000 0.793 193 K CB 2.022 34.260 32.500 -0.436 0.000 1.241 193 K HN 0.465 nan 8.250 nan 0.000 0.431 194 T N -0.576 113.950 114.554 -0.047 0.000 2.840 194 T HA 0.300 4.649 4.350 -0.000 0.000 0.287 194 T C -0.186 174.486 174.700 -0.046 0.000 0.991 194 T CA -0.544 61.533 62.100 -0.038 0.000 0.964 194 T CB 0.866 69.733 68.868 -0.002 0.000 0.954 194 T HN 0.335 nan 8.240 nan 0.000 0.438 195 T N 4.989 119.503 114.554 -0.068 0.000 2.759 195 T HA 0.239 4.588 4.350 -0.000 0.000 0.273 195 T C -0.055 174.624 174.700 -0.035 0.000 0.938 195 T CA 0.280 62.341 62.100 -0.064 0.000 1.197 195 T CB -0.812 68.001 68.868 -0.092 0.000 0.887 195 T HN 0.721 nan 8.240 nan 0.000 0.540 196 N N 3.608 122.293 118.700 -0.026 0.000 2.455 196 N HA 0.312 5.051 4.740 -0.000 0.000 0.285 196 N C -2.333 173.163 175.510 -0.024 0.000 1.080 196 N CA -1.944 51.094 53.050 -0.019 0.000 0.932 196 N CB 1.992 40.470 38.487 -0.015 0.000 1.610 196 N HN 0.049 nan 8.380 nan 0.000 0.493 197 P HA -0.011 nan 4.420 nan 0.000 0.280 197 P C -0.685 176.589 177.300 -0.043 0.000 1.359 197 P CA 1.103 64.189 63.100 -0.023 0.000 0.744 197 P CB -0.040 31.650 31.700 -0.016 0.000 1.236 198 D N -4.487 115.878 120.400 -0.059 0.000 2.715 198 D HA -0.019 4.621 4.640 -0.000 0.000 0.418 198 D C 1.283 177.503 176.300 -0.133 0.000 1.290 198 D CA 0.416 54.351 54.000 -0.108 0.000 1.005 198 D CB -0.852 39.875 40.800 -0.122 0.000 1.631 198 D HN 0.077 nan 8.370 nan 0.000 0.375 199 S N 1.104 116.764 115.700 -0.067 0.000 2.402 199 S HA 0.272 4.742 4.470 -0.000 0.000 0.229 199 S C 2.085 176.678 174.600 -0.013 0.000 1.021 199 S CA 1.589 59.770 58.200 -0.032 0.000 0.974 199 S CB -0.269 62.929 63.200 -0.003 0.000 0.800 199 S HN 0.416 nan 8.310 nan 0.000 0.484 200 A N 0.862 123.675 122.820 -0.012 0.000 2.168 200 A HA 0.197 4.517 4.320 -0.000 0.000 0.215 200 A C 1.813 179.385 177.584 -0.019 0.000 1.152 200 A CA 0.642 52.698 52.037 0.032 0.000 0.716 200 A CB -0.438 18.588 19.000 0.043 0.000 0.794 200 A HN 0.493 nan 8.150 nan 0.000 0.465 201 I N -1.548 118.927 120.570 -0.157 0.000 2.423 201 I HA -0.205 3.965 4.170 -0.000 0.000 0.254 201 I C 1.698 177.657 176.117 -0.265 0.000 1.151 201 I CA 1.617 62.726 61.300 -0.319 0.000 1.421 201 I CB -1.103 36.519 38.000 -0.631 0.000 1.079 201 I HN 0.494 nan 8.210 nan 0.000 0.431 202 F N -0.524 119.423 119.950 -0.004 0.000 2.640 202 F HA 0.065 4.592 4.527 -0.001 0.000 0.285 202 F C 2.296 178.108 175.800 0.020 0.000 1.031 202 F CA -0.223 57.764 58.000 -0.020 0.000 1.240 202 F CB 0.051 38.999 39.000 -0.087 0.000 1.011 202 F HN -0.110 nan 8.300 nan 0.000 0.656 203 Q N 0.732 120.675 119.800 0.237 0.000 2.378 203 Q HA -0.034 4.306 4.340 -0.000 0.000 0.205 203 Q C 1.354 177.502 176.000 0.248 0.000 0.954 203 Q CA 0.988 56.936 55.803 0.242 0.000 0.901 203 Q CB 0.180 29.066 28.738 0.247 0.000 0.981 203 Q HN 0.396 nan 8.270 nan 0.000 0.483 204 K N -0.565 119.944 120.400 0.182 0.000 2.353 204 K HA 0.127 4.447 4.320 -0.000 0.000 0.206 204 K C 1.442 178.085 176.600 0.071 0.000 1.191 204 K CA 0.343 56.709 56.287 0.133 0.000 0.897 204 K CB 0.279 32.881 32.500 0.169 0.000 1.283 204 K HN -0.038 nan 8.250 nan 0.000 0.477 205 N N 1.244 119.989 118.700 0.075 0.000 2.188 205 N HA -0.084 4.656 4.740 -0.000 0.000 0.184 205 N C 0.306 175.860 175.510 0.073 0.000 1.018 205 N CA 0.482 53.569 53.050 0.061 0.000 0.858 205 N CB -0.061 38.455 38.487 0.049 0.000 0.989 205 N HN -0.009 nan 8.380 nan 0.000 0.426 206 L N 0.519 121.808 121.223 0.110 0.000 2.456 206 L HA 0.216 4.556 4.340 -0.000 0.000 0.272 206 L C 0.331 177.234 176.870 0.055 0.000 1.189 206 L CA 0.234 55.136 54.840 0.103 0.000 0.846 206 L CB 0.475 42.619 42.059 0.141 0.000 1.111 206 L HN 0.255 nan 8.230 nan 0.000 0.475 207 S N 3.861 119.586 115.700 0.041 0.000 2.688 207 S HA 0.863 5.333 4.470 -0.000 0.000 0.275 207 S C -1.323 173.288 174.600 0.019 0.000 1.175 207 S CA -0.881 57.330 58.200 0.017 0.000 0.818 207 S CB 1.532 64.737 63.200 0.008 0.000 1.157 207 S HN 0.855 nan 8.310 nan 0.000 0.482 208 L N 0.765 121.994 121.223 0.010 0.000 2.735 208 L HA 0.555 4.895 4.340 -0.000 0.000 0.258 208 L C -0.702 176.174 176.870 0.010 0.000 0.920 208 L CA 0.323 55.170 54.840 0.012 0.000 0.958 208 L CB 1.659 43.727 42.059 0.015 0.000 1.499 208 L HN 0.989 nan 8.230 nan 0.000 0.441 209 D N 3.695 124.101 120.400 0.011 0.000 2.945 209 D HA -0.232 4.408 4.640 -0.000 0.000 0.225 209 D C 0.472 176.777 176.300 0.009 0.000 1.158 209 D CA 1.405 55.412 54.000 0.011 0.000 0.805 209 D CB -0.250 40.559 40.800 0.015 0.000 1.098 209 D HN 0.965 nan 8.370 nan 0.000 0.426 210 N N -1.809 116.895 118.700 0.007 0.000 2.951 210 N HA -0.222 4.518 4.740 -0.000 0.000 0.218 210 N C -0.133 175.376 175.510 -0.000 0.000 0.858 210 N CA 1.801 54.853 53.050 0.004 0.000 1.050 210 N CB -0.890 37.599 38.487 0.003 0.000 1.012 210 N HN 0.467 nan 8.380 nan 0.000 0.611 211 K N 2.122 122.522 120.400 0.000 0.000 2.218 211 K HA 0.285 4.605 4.320 -0.000 0.000 0.276 211 K C 0.708 177.272 176.600 -0.060 0.000 1.022 211 K CA -0.128 56.152 56.287 -0.010 0.000 0.946 211 K CB 0.894 33.400 32.500 0.010 0.000 1.000 211 K HN 0.139 nan 8.250 nan 0.000 0.468 212 Q N 0.477 120.193 119.800 -0.140 0.000 2.651 212 Q HA 0.004 4.343 4.340 -0.000 0.000 0.224 212 Q C 1.188 177.061 176.000 -0.212 0.000 1.094 212 Q CA 0.375 56.048 55.803 -0.216 0.000 1.018 212 Q CB 0.427 28.909 28.738 -0.427 0.000 1.292 212 Q HN 0.817 nan 8.270 nan 0.000 0.588 213 A N 0.657 123.404 122.820 -0.121 0.000 1.898 213 A HA -0.197 4.122 4.320 -0.000 0.000 0.216 213 A C 1.760 179.344 177.584 -0.000 0.000 1.181 213 A CA 1.721 53.747 52.037 -0.018 0.000 0.620 213 A CB -0.821 18.223 19.000 0.074 0.000 0.819 213 A HN 0.857 nan 8.150 nan 0.000 0.442 214 Y N -0.871 119.446 120.300 0.027 0.000 2.483 214 Y HA 0.034 4.583 4.550 -0.000 0.000 0.291 214 Y C 1.628 177.474 175.900 -0.089 0.000 1.143 214 Y CA 0.891 58.977 58.100 -0.023 0.000 1.289 214 Y CB -1.017 37.431 38.460 -0.020 0.000 0.983 214 Y HN -0.003 nan 8.280 nan 0.000 0.556 215 V N 0.357 120.148 119.914 -0.205 0.000 2.725 215 V HA -0.144 3.976 4.120 -0.000 0.000 0.247 215 V C 2.419 178.507 176.094 -0.011 0.000 1.058 215 V CA 0.785 63.025 62.300 -0.099 0.000 1.080 215 V CB -0.335 31.356 31.823 -0.220 0.000 0.713 215 V HN 0.344 nan 8.190 nan 0.000 0.465 216 I N -0.158 120.394 120.570 -0.030 0.000 2.202 216 I HA -0.206 3.964 4.170 -0.000 0.000 0.242 216 I C 2.422 178.550 176.117 0.019 0.000 1.091 216 I CA 1.941 63.249 61.300 0.013 0.000 1.368 216 I CB -0.809 37.198 38.000 0.012 0.000 1.058 216 I HN 0.296 nan 8.210 nan 0.000 0.410 217 M N 0.115 119.726 119.600 0.017 0.000 2.159 217 M HA -0.170 4.310 4.480 -0.000 0.000 0.263 217 M C 2.451 178.729 176.300 -0.037 0.000 1.063 217 M CA 1.825 57.139 55.300 0.023 0.000 1.110 217 M CB -0.465 32.173 32.600 0.062 0.000 1.374 217 M HN 0.228 nan 8.290 nan 0.000 0.411 218 A N 0.461 123.158 122.820 -0.205 0.000 1.865 218 A HA -0.240 4.079 4.320 -0.000 0.000 0.217 218 A C 1.990 179.399 177.584 -0.291 0.000 1.191 218 A CA 1.780 53.450 52.037 -0.612 0.000 0.623 218 A CB -0.864 17.369 19.000 -1.278 0.000 0.826 218 A HN 0.570 nan 8.150 nan 0.000 0.444 219 Q N -0.897 118.881 119.800 -0.037 0.000 2.077 219 Q HA -0.214 4.126 4.340 -0.000 0.000 0.206 219 Q C 2.082 178.150 176.000 0.114 0.000 0.989 219 Q CA 1.508 57.416 55.803 0.174 0.000 0.853 219 Q CB -0.241 28.625 28.738 0.214 0.000 0.907 219 Q HN 0.590 nan 8.270 nan 0.000 0.418 220 E N 0.443 120.686 120.200 0.073 0.000 2.077 220 E HA -0.147 4.202 4.350 -0.000 0.000 0.193 220 E C 1.985 178.635 176.600 0.084 0.000 0.989 220 E CA 1.141 57.581 56.400 0.066 0.000 0.800 220 E CB -0.257 29.469 29.700 0.044 0.000 0.746 220 E HN 0.356 nan 8.360 nan 0.000 0.452 221 A N 1.145 124.029 122.820 0.107 0.000 1.858 221 A HA -0.176 4.144 4.320 -0.000 0.000 0.216 221 A C 2.278 179.961 177.584 0.165 0.000 1.190 221 A CA 1.356 53.488 52.037 0.158 0.000 0.617 221 A CB -0.798 18.361 19.000 0.264 0.000 0.827 221 A HN 0.241 nan 8.150 nan 0.000 0.443 222 L N 0.475 121.819 121.223 0.202 0.000 2.261 222 L HA -0.169 4.170 4.340 -0.000 0.000 0.216 222 L C 1.879 178.840 176.870 0.151 0.000 1.114 222 L CA 1.922 56.872 54.840 0.183 0.000 0.777 222 L CB -0.655 41.545 42.059 0.234 0.000 0.910 222 L HN 0.501 nan 8.230 nan 0.000 0.440 223 N N -1.932 116.850 118.700 0.137 0.000 2.290 223 N HA -0.150 4.590 4.740 -0.000 0.000 0.179 223 N C 1.707 177.290 175.510 0.121 0.000 1.016 223 N CA 0.808 53.931 53.050 0.122 0.000 0.871 223 N CB -0.074 38.473 38.487 0.101 0.000 0.987 223 N HN 0.215 nan 8.380 nan 0.000 0.431 224 M N 1.018 120.682 119.600 0.106 0.000 2.229 224 M HA -0.020 4.459 4.480 -0.000 0.000 0.264 224 M C 2.121 178.508 176.300 0.146 0.000 1.063 224 M CA 1.162 56.530 55.300 0.113 0.000 1.114 224 M CB -0.459 32.188 32.600 0.078 0.000 1.387 224 M HN -0.070 nan 8.290 nan 0.000 0.420 225 S N -0.728 115.043 115.700 0.118 0.000 2.383 225 S HA -0.142 4.327 4.470 -0.000 0.000 0.229 225 S C 1.870 176.525 174.600 0.092 0.000 1.030 225 S CA 1.839 60.098 58.200 0.099 0.000 1.002 225 S CB -0.313 62.941 63.200 0.089 0.000 0.829 225 S HN 0.681 nan 8.310 nan 0.000 0.467 226 S N 0.372 116.135 115.700 0.105 0.000 2.336 226 S HA -0.089 4.381 4.470 -0.000 0.000 0.214 226 S C 1.533 176.179 174.600 0.076 0.000 1.032 226 S CA 1.283 59.532 58.200 0.081 0.000 1.001 226 S CB -1.106 62.151 63.200 0.096 0.000 0.953 226 S HN 0.714 nan 8.310 nan 0.000 0.430 227 Y N 2.332 122.634 120.300 0.003 0.000 2.172 227 Y HA -0.231 4.318 4.550 -0.001 0.000 0.280 227 Y C 1.794 177.669 175.900 -0.042 0.000 1.209 227 Y CA 1.530 59.621 58.100 -0.015 0.000 1.171 227 Y CB -0.486 37.970 38.460 -0.006 0.000 0.965 227 Y HN 0.155 nan 8.280 nan 0.000 0.520 228 L N 0.244 121.493 121.223 0.044 0.000 2.492 228 L HA -0.093 4.247 4.340 -0.000 0.000 0.223 228 L C 0.424 177.247 176.870 -0.078 0.000 1.132 228 L CA 0.720 55.530 54.840 -0.051 0.000 0.850 228 L CB -0.400 41.715 42.059 0.094 0.000 0.966 228 L HN 0.289 nan 8.230 nan 0.000 0.454 229 N N -0.060 118.579 118.700 -0.102 0.000 2.758 229 N HA -0.195 4.545 4.740 -0.000 0.000 0.248 229 N C 0.820 176.192 175.510 -0.231 0.000 1.076 229 N CA 0.491 53.443 53.050 -0.163 0.000 0.696 229 N CB -1.473 36.878 38.487 -0.226 0.000 0.979 229 N HN 0.330 nan 8.380 nan 0.000 0.550 230 L N 0.275 121.437 121.223 -0.100 0.000 2.005 230 L HA -0.129 4.211 4.340 -0.000 0.000 0.207 230 L C 2.184 178.998 176.870 -0.092 0.000 1.072 230 L CA 1.205 55.992 54.840 -0.088 0.000 0.744 230 L CB -0.263 41.807 42.059 0.018 0.000 0.895 230 L HN 0.134 nan 8.230 nan 0.000 0.433 231 E N 0.657 120.843 120.200 -0.023 0.000 2.048 231 E HA -0.261 4.088 4.350 -0.000 0.000 0.202 231 E C 2.094 178.665 176.600 -0.048 0.000 1.021 231 E CA 1.525 57.929 56.400 0.007 0.000 0.825 231 E CB -0.682 29.032 29.700 0.024 0.000 0.756 231 E HN 0.589 nan 8.360 nan 0.000 0.454 232 Q N 0.447 120.189 119.800 -0.096 0.000 2.439 232 Q HA -0.090 4.250 4.340 -0.000 0.000 0.211 232 Q C 0.864 176.761 176.000 -0.172 0.000 0.978 232 Q CA 0.890 56.623 55.803 -0.117 0.000 0.897 232 Q CB -0.386 28.277 28.738 -0.126 0.000 0.956 232 Q HN 0.183 nan 8.270 nan 0.000 0.483 233 N N 1.017 119.566 118.700 -0.252 0.000 2.273 233 N HA 0.102 4.842 4.740 -0.000 0.000 0.231 233 N C -0.660 174.759 175.510 -0.151 0.000 1.134 233 N CA -0.054 52.804 53.050 -0.320 0.000 0.856 233 N CB 0.095 38.114 38.487 -0.780 0.000 1.068 233 N HN 0.352 nan 8.380 nan 0.000 0.510 234 N N 0.257 118.917 118.700 -0.066 0.000 2.708 234 N HA -0.174 4.565 4.740 -0.000 0.000 0.251 234 N C -0.401 175.148 175.510 0.065 0.000 1.123 234 N CA 0.717 53.776 53.050 0.015 0.000 0.739 234 N CB -0.069 38.429 38.487 0.018 0.000 1.113 234 N HN 0.345 nan 8.380 nan 0.000 0.561 235 E N -0.402 119.820 120.200 0.037 0.000 2.754 235 E HA 0.789 5.139 4.350 -0.000 0.000 0.224 235 E C -0.097 176.585 176.600 0.135 0.000 0.851 235 E CA -0.227 56.187 56.400 0.024 0.000 1.047 235 E CB 0.884 30.552 29.700 -0.053 0.000 1.584 235 E HN 0.171 nan 8.360 nan 0.000 0.429 236 F N -2.118 117.782 119.950 -0.082 0.000 3.008 236 F HA 0.402 4.929 4.527 -0.000 0.000 0.335 236 F C -2.075 173.622 175.800 -0.171 0.000 1.116 236 F CA -0.977 56.953 58.000 -0.117 0.000 0.877 236 F CB 0.173 39.080 39.000 -0.155 0.000 1.420 236 F HN 0.232 nan 8.300 nan 0.000 0.450 237 I N 1.893 122.570 120.570 0.178 0.000 2.406 237 I HA 0.712 4.882 4.170 -0.000 0.000 0.290 237 I C 0.387 176.528 176.117 0.040 0.000 0.999 237 I CA -0.750 60.556 61.300 0.009 0.000 1.124 237 I CB 1.594 39.600 38.000 0.010 0.000 1.289 237 I HN 1.004 nan 8.210 nan 0.000 0.441 238 G N 4.756 113.524 108.800 -0.054 0.000 2.820 238 G HA2 0.743 4.703 3.960 -0.000 0.000 0.291 238 G HA3 0.743 4.703 3.960 -0.000 0.000 0.291 238 G C -1.360 173.551 174.900 0.019 0.000 1.323 238 G CA -0.336 44.709 45.100 -0.091 0.000 1.055 238 G HN 0.279 nan 8.290 nan 0.000 0.520 239 F N -0.388 119.801 119.950 0.399 0.000 2.507 239 F HA 0.480 5.007 4.527 -0.000 0.000 0.325 239 F C 0.091 176.033 175.800 0.237 0.000 1.116 239 F CA -1.373 56.767 58.000 0.233 0.000 0.930 239 F CB 2.130 41.172 39.000 0.071 0.000 1.146 239 F HN 0.129 nan 8.300 nan 0.000 0.447 240 V N 4.093 124.219 119.914 0.353 0.000 2.406 240 V HA 0.559 4.679 4.120 -0.000 0.000 0.272 240 V C -0.341 175.808 176.094 0.092 0.000 1.043 240 V CA -0.681 61.715 62.300 0.159 0.000 0.915 240 V CB 1.202 33.089 31.823 0.106 0.000 0.988 240 V HN 0.514 nan 8.190 nan 0.000 0.466 241 V N 3.727 123.662 119.914 0.034 0.000 2.482 241 V HA 0.578 4.698 4.120 -0.000 0.000 0.295 241 V C 0.841 176.890 176.094 -0.075 0.000 1.026 241 V CA -0.630 61.647 62.300 -0.039 0.000 0.856 241 V CB 1.426 33.226 31.823 -0.038 0.000 1.001 241 V HN 0.963 nan 8.190 nan 0.000 0.424 242 G N 2.939 111.680 108.800 -0.098 0.000 2.349 242 G HA2 0.274 4.234 3.960 -0.000 0.000 0.232 242 G HA3 0.274 4.234 3.960 -0.000 0.000 0.232 242 G C 1.108 175.912 174.900 -0.161 0.000 1.240 242 G CA 0.383 45.416 45.100 -0.112 0.000 0.870 242 G HN 1.168 nan 8.290 nan 0.000 0.528 243 A N 2.816 125.545 122.820 -0.152 0.000 1.851 243 A HA -0.122 4.198 4.320 -0.000 0.000 0.216 243 A C 1.993 179.333 177.584 -0.407 0.000 1.195 243 A CA 1.586 53.511 52.037 -0.187 0.000 0.622 243 A CB -0.430 18.505 19.000 -0.108 0.000 0.831 243 A HN 0.595 nan 8.150 nan 0.000 0.444 244 N N 0.740 119.205 118.700 -0.391 0.000 2.530 244 N HA 0.100 4.840 4.740 -0.000 0.000 0.216 244 N C -0.402 174.716 175.510 -0.655 0.000 1.315 244 N CA 0.353 53.028 53.050 -0.627 0.000 0.858 244 N CB -0.065 38.304 38.487 -0.196 0.000 1.138 244 N HN 0.228 nan 8.380 nan 0.000 0.473 245 S N -0.560 114.763 115.700 -0.629 0.000 2.499 245 S HA 0.174 4.644 4.470 -0.000 0.000 0.238 245 S C 0.547 174.982 174.600 -0.274 0.000 1.205 245 S CA -0.634 57.361 58.200 -0.341 0.000 1.203 245 S CB -0.143 62.917 63.200 -0.233 0.000 0.954 245 S HN 0.334 nan 8.310 nan 0.000 0.484 246 Y N 1.650 121.956 120.300 0.011 0.000 2.030 246 Y HA -0.311 4.238 4.550 -0.000 0.000 0.272 246 Y C 2.235 178.161 175.900 0.044 0.000 1.185 246 Y CA 1.581 59.697 58.100 0.026 0.000 1.120 246 Y CB -0.649 37.827 38.460 0.026 0.000 0.955 246 Y HN 0.271 nan 8.280 nan 0.000 0.495 247 D N -0.077 120.450 120.400 0.212 0.000 2.106 247 D HA -0.171 4.468 4.640 -0.000 0.000 0.191 247 D C 1.977 178.381 176.300 0.172 0.000 0.997 247 D CA 1.887 55.988 54.000 0.169 0.000 0.834 247 D CB -0.387 40.504 40.800 0.152 0.000 0.956 247 D HN 0.459 nan 8.370 nan 0.000 0.448 248 E N -0.118 120.143 120.200 0.102 0.000 2.072 248 E HA -0.120 4.229 4.350 -0.000 0.000 0.191 248 E C 1.874 178.478 176.600 0.007 0.000 0.985 248 E CA 0.620 57.037 56.400 0.028 0.000 0.801 248 E CB -0.271 29.225 29.700 -0.340 0.000 0.750 248 E HN 0.187 nan 8.360 nan 0.000 0.452 249 M N 1.039 120.628 119.600 -0.018 0.000 2.267 249 M HA -0.131 4.349 4.480 -0.000 0.000 0.263 249 M C 1.549 177.910 176.300 0.101 0.000 1.063 249 M CA 1.474 56.781 55.300 0.012 0.000 1.090 249 M CB -0.192 32.396 32.600 -0.020 0.000 1.392 249 M HN 0.012 nan 8.290 nan 0.000 0.422 250 N N -0.677 118.110 118.700 0.146 0.000 2.207 250 N HA -0.176 4.564 4.740 -0.000 0.000 0.182 250 N C 1.992 177.643 175.510 0.235 0.000 1.020 250 N CA 1.346 54.498 53.050 0.170 0.000 0.858 250 N CB -0.491 38.090 38.487 0.156 0.000 0.991 250 N HN 0.705 nan 8.380 nan 0.000 0.427 251 Y N 1.196 121.559 120.300 0.106 0.000 2.145 251 Y HA -0.181 4.369 4.550 -0.000 0.000 0.286 251 Y C 2.246 178.236 175.900 0.149 0.000 1.145 251 Y CA 0.843 59.014 58.100 0.119 0.000 1.148 251 Y CB 0.051 38.611 38.460 0.167 0.000 0.981 251 Y HN -0.034 nan 8.280 nan 0.000 0.507 252 I N 0.593 121.275 120.570 0.188 0.000 2.127 252 I HA -0.307 3.862 4.170 -0.000 0.000 0.241 252 I C 2.539 178.820 176.117 0.273 0.000 1.075 252 I CA 1.341 62.754 61.300 0.190 0.000 1.334 252 I CB -1.403 36.672 38.000 0.125 0.000 1.040 252 I HN 0.284 nan 8.210 nan 0.000 0.405 253 R N 1.271 121.899 120.500 0.214 0.000 2.096 253 R HA -0.176 4.164 4.340 -0.000 0.000 0.240 253 R C 2.408 178.811 176.300 0.171 0.000 1.139 253 R CA 2.416 58.627 56.100 0.185 0.000 0.952 253 R CB -1.072 29.314 30.300 0.144 0.000 0.854 253 R HN 0.627 nan 8.270 nan 0.000 0.436 254 T N -2.477 112.182 114.554 0.174 0.000 2.612 254 T HA -0.171 4.179 4.350 -0.000 0.000 0.259 254 T C 2.390 177.157 174.700 0.111 0.000 1.065 254 T CA 2.063 64.247 62.100 0.139 0.000 1.167 254 T CB -1.500 67.455 68.868 0.145 0.000 0.863 254 T HN 0.332 nan 8.240 nan 0.000 0.407 255 Y N 0.690 121.067 120.300 0.129 0.000 2.207 255 Y HA 0.294 4.843 4.550 -0.000 0.000 0.287 255 Y C 1.697 177.431 175.900 -0.277 0.000 1.156 255 Y CA 0.545 58.598 58.100 -0.078 0.000 1.182 255 Y CB -1.147 37.260 38.460 -0.088 0.000 0.979 255 Y HN 0.373 nan 8.280 nan 0.000 0.521 256 F N 2.693 122.707 119.950 0.107 0.000 2.434 256 F HA 0.373 4.900 4.527 -0.000 0.000 0.316 256 F C -2.355 173.522 175.800 0.128 0.000 1.222 256 F CA -3.886 54.199 58.000 0.142 0.000 1.207 256 F CB 0.629 39.765 39.000 0.226 0.000 1.466 256 F HN 0.038 nan 8.300 nan 0.000 0.545 257 P HA 0.115 nan 4.420 nan 0.000 0.276 257 P C 0.417 177.771 177.300 0.090 0.000 1.252 257 P CA 0.034 63.209 63.100 0.125 0.000 0.802 257 P CB 1.356 33.102 31.700 0.078 0.000 1.035 258 N N -1.715 116.984 118.700 -0.001 0.000 2.984 258 N HA -0.132 4.607 4.740 -0.000 0.000 0.227 258 N C -0.318 175.086 175.510 -0.177 0.000 0.903 258 N CA 0.980 53.979 53.050 -0.085 0.000 0.995 258 N CB -1.886 36.589 38.487 -0.019 0.000 1.065 258 N HN 0.709 nan 8.380 nan 0.000 0.585 259 C N 0.434 119.671 119.300 -0.105 0.000 2.370 259 C HA 0.713 5.173 4.460 -0.000 0.000 0.354 259 C C 0.710 175.516 174.990 -0.307 0.000 1.218 259 C CA -1.189 57.718 59.018 -0.184 0.000 2.154 259 C CB -0.259 27.472 27.740 -0.015 0.000 2.391 259 C HN 0.200 nan 8.230 nan 0.000 0.540 260 Y N 2.190 122.279 120.300 -0.352 0.000 2.359 260 Y HA 0.577 5.127 4.550 -0.000 0.000 0.334 260 Y C 0.695 176.630 175.900 0.057 0.000 1.058 260 Y CA 0.008 57.959 58.100 -0.249 0.000 1.244 260 Y CB 0.491 38.560 38.460 -0.653 0.000 1.187 260 Y HN 0.551 nan 8.280 nan 0.000 0.510 261 I N 5.093 125.810 120.570 0.246 0.000 2.433 261 I HA 0.222 4.392 4.170 -0.000 0.000 0.292 261 I C -1.150 175.055 176.117 0.147 0.000 1.001 261 I CA -1.028 60.418 61.300 0.243 0.000 1.119 261 I CB 1.738 39.827 38.000 0.147 0.000 1.289 261 I HN 0.339 nan 8.210 nan 0.000 0.438 262 L N 6.132 127.361 121.223 0.010 0.000 2.276 262 L HA 0.426 4.766 4.340 -0.000 0.000 0.286 262 L C -0.157 176.633 176.870 -0.134 0.000 1.024 262 L CA 0.330 55.006 54.840 -0.273 0.000 0.826 262 L CB 1.404 42.965 42.059 -0.829 0.000 1.211 262 L HN 0.508 nan 8.230 nan 0.000 0.422 263 S N 7.257 122.892 115.700 -0.108 0.000 2.512 263 S HA 0.591 5.061 4.470 -0.000 0.000 0.291 263 S C -2.440 172.107 174.600 -0.090 0.000 1.151 263 S CA -1.352 56.798 58.200 -0.084 0.000 1.120 263 S CB 0.199 63.357 63.200 -0.070 0.000 1.029 263 S HN 0.527 nan 8.310 nan 0.000 0.485 264 P HA 0.591 nan 4.420 nan 0.000 0.272 264 P C 0.460 177.725 177.300 -0.059 0.000 1.240 264 P CA 0.175 63.237 63.100 -0.064 0.000 0.791 264 P CB 0.768 32.445 31.700 -0.038 0.000 0.978 265 G N -0.170 108.599 108.800 -0.051 0.000 2.340 265 G HA2 0.132 4.092 3.960 -0.000 0.000 0.282 265 G HA3 0.132 4.092 3.960 -0.000 0.000 0.282 265 G C -0.912 173.950 174.900 -0.063 0.000 1.312 265 G CA -0.584 44.489 45.100 -0.045 0.000 0.942 265 G HN 0.376 nan 8.290 nan 0.000 0.495 266 I N 0.991 121.524 120.570 -0.063 0.000 3.817 266 I HA 0.573 4.743 4.170 -0.000 0.000 0.322 266 I C 0.724 176.772 176.117 -0.116 0.000 1.512 266 I CA 0.354 61.593 61.300 -0.103 0.000 1.066 266 I CB 0.592 38.552 38.000 -0.067 0.000 1.336 266 I HN 1.300 nan 8.210 nan 0.000 0.539 276 T N 1.256 115.877 114.554 0.111 0.000 2.946 276 T HA -0.108 4.242 4.350 -0.000 0.000 0.270 276 T C 1.675 176.442 174.700 0.112 0.000 1.129 276 T CA 2.250 64.411 62.100 0.102 0.000 1.103 276 T CB -1.279 67.630 68.868 0.069 0.000 0.839 276 T HN 0.756 nan 8.240 nan 0.000 0.544 277 L N -0.729 120.560 121.223 0.110 0.000 2.651 277 L HA 0.004 4.344 4.340 -0.000 0.000 0.236 277 L C 2.318 179.322 176.870 0.223 0.000 1.173 277 L CA 1.020 55.909 54.840 0.081 0.000 0.843 277 L CB -1.589 40.413 42.059 -0.095 0.000 0.964 277 L HN 0.071 nan 8.230 nan 0.000 0.454 278 T N -0.057 114.678 114.554 0.302 0.000 2.822 278 T HA -0.154 4.195 4.350 -0.000 0.000 0.270 278 T C 1.382 176.160 174.700 0.131 0.000 1.064 278 T CA 1.212 63.455 62.100 0.237 0.000 1.131 278 T CB -0.535 68.389 68.868 0.093 0.000 0.858 278 T HN 0.452 nan 8.240 nan 0.000 0.483 279 N N 1.613 120.372 118.700 0.098 0.000 2.678 279 N HA -0.007 4.733 4.740 -0.000 0.000 0.223 279 N C 1.430 177.004 175.510 0.107 0.000 1.455 279 N CA -0.030 53.059 53.050 0.066 0.000 0.907 279 N CB -0.166 38.351 38.487 0.050 0.000 1.239 279 N HN 0.463 nan 8.380 nan 0.000 0.497 280 G N -0.922 107.954 108.800 0.127 0.000 2.708 280 G HA2 -0.049 3.911 3.960 -0.000 0.000 0.210 280 G HA3 -0.049 3.911 3.960 -0.000 0.000 0.210 280 G C 0.488 175.460 174.900 0.120 0.000 1.141 280 G CA 0.536 45.716 45.100 0.134 0.000 0.788 280 G HN 0.395 nan 8.290 nan 0.000 0.531 281 Y N -2.109 118.254 120.300 0.105 0.000 2.587 281 Y HA 0.756 5.306 4.550 -0.000 0.000 0.337 281 Y C 0.665 176.647 175.900 0.136 0.000 1.065 281 Y CA -0.482 57.679 58.100 0.100 0.000 1.126 281 Y CB 1.361 39.855 38.460 0.055 0.000 1.279 281 Y HN 0.241 nan 8.280 nan 0.000 0.489 282 H N -0.285 118.796 119.070 0.017 0.000 1.791 282 H HA 0.101 4.657 4.556 -0.000 0.000 0.134 282 H C 1.418 176.769 175.328 0.039 0.000 1.063 282 H CA 0.996 57.063 56.048 0.031 0.000 0.847 282 H CB -0.050 29.745 29.762 0.056 0.000 0.609 282 H HN 0.729 nan 8.280 nan 0.000 0.298 283 K N 0.581 121.135 120.400 0.256 0.000 1.691 283 K HA -0.228 4.092 4.320 -0.000 0.000 0.123 283 K C 0.702 177.438 176.600 0.228 0.000 1.045 283 K CA 2.484 58.861 56.287 0.150 0.000 0.330 283 K CB -1.868 30.630 32.500 -0.004 0.000 0.652 283 K HN 0.540 nan 8.250 nan 0.000 0.869 284 S N -0.020 115.742 115.700 0.103 0.000 2.474 284 S HA 0.437 4.907 4.470 -0.000 0.000 0.224 284 S C -0.477 174.209 174.600 0.143 0.000 1.209 284 S CA -0.136 58.132 58.200 0.113 0.000 1.212 284 S CB -0.048 63.177 63.200 0.041 0.000 1.137 284 S HN 0.411 nan 8.310 nan 0.000 0.446 285 Y N 1.577 121.789 120.300 -0.147 0.000 2.501 285 Y HA -0.340 4.209 4.550 -0.001 0.000 0.184 285 Y C 1.257 177.099 175.900 -0.097 0.000 1.695 285 Y CA 1.396 59.404 58.100 -0.152 0.000 1.423 285 Y CB -0.681 37.708 38.460 -0.119 0.000 2.068 285 Y HN 0.788 nan 8.280 nan 0.000 0.253 286 E N -1.229 118.971 120.200 -0.001 0.000 5.171 286 E HA -0.397 3.953 4.350 -0.000 0.000 0.184 286 E C 0.655 177.275 176.600 0.033 0.000 1.101 286 E CA 2.012 58.433 56.400 0.035 0.000 2.026 286 E CB -1.242 28.506 29.700 0.080 0.000 1.810 286 E HN 0.701 nan 8.360 nan 0.000 0.414 287 K N 0.294 120.628 120.400 -0.110 0.000 2.487 287 K HA 0.136 4.456 4.320 -0.000 0.000 0.192 287 K C 0.706 177.254 176.600 -0.088 0.000 1.027 287 K CA 0.823 56.963 56.287 -0.245 0.000 1.054 287 K CB 0.290 32.513 32.500 -0.462 0.000 0.824 287 K HN 0.272 nan 8.250 nan 0.000 0.510 288 I N 0.857 121.378 120.570 -0.082 0.000 2.867 288 I HA 0.141 4.311 4.170 -0.000 0.000 0.282 288 I C -1.066 174.984 176.117 -0.113 0.000 1.437 288 I CA -0.781 60.469 61.300 -0.083 0.000 0.918 288 I CB 0.408 38.333 38.000 -0.125 0.000 1.612 288 I HN -0.091 nan 8.210 nan 0.000 0.592 289 L N 5.531 126.728 121.223 -0.042 0.000 2.500 289 L HA 0.235 4.575 4.340 -0.000 0.000 0.272 289 L C -0.032 176.779 176.870 -0.099 0.000 1.149 289 L CA -0.023 54.779 54.840 -0.065 0.000 0.897 289 L CB 0.181 42.231 42.059 -0.015 0.000 1.178 289 L HN 0.308 nan 8.230 nan 0.000 0.473 290 I N 3.692 124.191 120.570 -0.118 0.000 2.281 290 I HA 0.099 4.269 4.170 -0.000 0.000 0.293 290 I C 0.382 176.433 176.117 -0.111 0.000 1.085 290 I CA -0.158 61.078 61.300 -0.107 0.000 1.257 290 I CB 0.490 38.428 38.000 -0.104 0.000 1.430 290 I HN 0.569 nan 8.210 nan 0.000 0.489 291 N N 7.163 125.795 118.700 -0.113 0.000 2.520 291 N HA 0.447 5.187 4.740 -0.000 0.000 0.273 291 N C -0.946 174.477 175.510 -0.144 0.000 1.155 291 N CA 0.139 53.114 53.050 -0.125 0.000 0.967 291 N CB 0.804 39.226 38.487 -0.109 0.000 1.092 291 N HN 0.462 nan 8.380 nan 0.000 0.457 292 I N 1.990 122.449 120.570 -0.184 0.000 2.586 292 I HA 0.337 4.507 4.170 -0.000 0.000 0.288 292 I C 0.616 176.595 176.117 -0.230 0.000 1.147 292 I CA -0.598 60.550 61.300 -0.254 0.000 1.047 292 I CB 2.083 39.837 38.000 -0.410 0.000 1.244 292 I HN 0.746 nan 8.210 nan 0.000 0.429 293 G N 4.449 113.137 108.800 -0.187 0.000 2.472 293 G HA2 0.131 4.091 3.960 -0.000 0.000 0.199 293 G HA3 0.131 4.091 3.960 -0.000 0.000 0.199 293 G C 1.182 176.013 174.900 -0.115 0.000 1.547 293 G CA -0.044 44.971 45.100 -0.141 0.000 0.701 293 G HN 0.454 nan 8.290 nan 0.000 0.623 294 R N 0.894 121.337 120.500 -0.095 0.000 2.117 294 R HA -0.072 4.268 4.340 -0.000 0.000 0.243 294 R C 2.804 179.083 176.300 -0.035 0.000 1.143 294 R CA 1.310 57.380 56.100 -0.050 0.000 0.968 294 R CB -0.458 29.825 30.300 -0.030 0.000 0.863 294 R HN 0.336 nan 8.270 nan 0.000 0.444 295 A N 0.898 123.667 122.820 -0.086 0.000 2.024 295 A HA -0.140 4.180 4.320 -0.000 0.000 0.220 295 A C 2.037 179.607 177.584 -0.023 0.000 1.164 295 A CA 1.302 53.302 52.037 -0.061 0.000 0.643 295 A CB -0.298 18.573 19.000 -0.215 0.000 0.806 295 A HN 0.230 nan 8.150 nan 0.000 0.451 296 I N -1.163 119.358 120.570 -0.081 0.000 2.810 296 I HA -0.085 4.085 4.170 -0.000 0.000 0.262 296 I C 2.564 178.696 176.117 0.026 0.000 1.131 296 I CA 1.360 62.645 61.300 -0.024 0.000 1.453 296 I CB -0.271 37.679 38.000 -0.084 0.000 1.161 296 I HN 0.424 nan 8.210 nan 0.000 0.444 297 T N -1.813 112.764 114.554 0.037 0.000 2.985 297 T HA 0.029 4.379 4.350 -0.000 0.000 0.266 297 T C 1.687 176.514 174.700 0.211 0.000 1.076 297 T CA 0.573 62.752 62.100 0.131 0.000 1.135 297 T CB -0.041 68.931 68.868 0.174 0.000 0.890 297 T HN 0.033 nan 8.240 nan 0.000 0.480 298 K N 1.445 121.922 120.400 0.127 0.000 2.393 298 K HA 0.202 4.522 4.320 -0.000 0.000 0.193 298 K C 0.660 177.331 176.600 0.118 0.000 1.026 298 K CA -0.124 56.234 56.287 0.118 0.000 1.064 298 K CB -0.161 32.379 32.500 0.067 0.000 0.833 298 K HN 0.365 nan 8.250 nan 0.000 0.521 299 N N 2.203 120.973 118.700 0.118 0.000 2.470 299 N HA 0.039 4.778 4.740 -0.000 0.000 0.268 299 N C -2.044 173.549 175.510 0.138 0.000 1.136 299 N CA -1.488 51.630 53.050 0.113 0.000 0.961 299 N CB 1.620 40.172 38.487 0.108 0.000 1.067 299 N HN -0.197 nan 8.380 nan 0.000 0.468 300 P HA -0.134 nan 4.420 nan 0.000 0.217 300 P C -0.254 177.141 177.300 0.159 0.000 1.151 300 P CA 1.781 64.963 63.100 0.138 0.000 0.849 300 P CB -0.067 31.692 31.700 0.097 0.000 0.787 301 Y N -2.466 117.909 120.300 0.125 0.000 2.863 301 Y HA 0.440 4.990 4.550 -0.000 0.000 0.348 301 Y C -1.925 174.026 175.900 0.085 0.000 1.028 301 Y CA -2.471 55.699 58.100 0.116 0.000 1.213 301 Y CB -0.055 38.456 38.460 0.085 0.000 1.120 301 Y HN 0.007 nan 8.280 nan 0.000 0.598 302 P HA -0.287 nan 4.420 nan 0.000 0.216 302 P C 1.859 179.157 177.300 -0.002 0.000 1.157 302 P CA 2.339 65.442 63.100 0.006 0.000 0.880 302 P CB 0.262 31.890 31.700 -0.120 0.000 0.791 303 Q N 0.141 119.946 119.800 0.009 0.000 2.061 303 Q HA -0.239 4.101 4.340 -0.000 0.000 0.204 303 Q C 2.321 178.316 176.000 -0.008 0.000 0.984 303 Q CA 2.970 58.811 55.803 0.064 0.000 0.846 303 Q CB -0.645 28.157 28.738 0.107 0.000 0.902 303 Q HN 0.076 nan 8.270 nan 0.000 0.421 304 K N 0.296 120.697 120.400 0.000 0.000 2.002 304 K HA -0.024 4.295 4.320 -0.000 0.000 0.209 304 K C 2.163 178.721 176.600 -0.070 0.000 1.048 304 K CA 1.574 57.840 56.287 -0.036 0.000 0.930 304 K CB -1.623 30.881 32.500 0.007 0.000 0.714 304 K HN 0.517 nan 8.250 nan 0.000 0.438 305 A N 1.174 123.994 122.820 -0.001 0.000 1.917 305 A HA 0.122 4.442 4.320 -0.000 0.000 0.219 305 A C 2.795 180.439 177.584 0.101 0.000 1.182 305 A CA 2.608 54.690 52.037 0.074 0.000 0.633 305 A CB -1.032 18.060 19.000 0.152 0.000 0.819 305 A HN 1.013 nan 8.150 nan 0.000 0.448 306 A N 0.413 123.217 122.820 -0.026 0.000 1.851 306 A HA -0.280 4.040 4.320 -0.000 0.000 0.216 306 A C 2.226 179.581 177.584 -0.381 0.000 1.195 306 A CA 2.182 54.146 52.037 -0.120 0.000 0.622 306 A CB -0.964 17.968 19.000 -0.113 0.000 0.831 306 A HN 0.804 nan 8.150 nan 0.000 0.444 307 Q N -1.078 118.191 119.800 -0.885 0.000 2.135 307 Q HA -0.207 4.133 4.340 -0.000 0.000 0.204 307 Q C 2.087 177.972 176.000 -0.192 0.000 0.981 307 Q CA 1.852 57.133 55.803 -0.869 0.000 0.856 307 Q CB -0.553 27.743 28.738 -0.736 0.000 0.902 307 Q HN 0.696 nan 8.270 nan 0.000 0.425 308 M N 0.165 119.668 119.600 -0.162 0.000 2.084 308 M HA -0.231 4.249 4.480 -0.000 0.000 0.259 308 M C 1.598 177.815 176.300 -0.138 0.000 1.072 308 M CA 1.844 57.053 55.300 -0.152 0.000 1.107 308 M CB -0.190 32.272 32.600 -0.229 0.000 1.299 308 M HN 0.227 nan 8.290 nan 0.000 0.413 309 Y N -0.951 119.319 120.300 -0.050 0.000 2.315 309 Y HA -0.281 4.269 4.550 -0.001 0.000 0.288 309 Y C 2.219 178.117 175.900 -0.003 0.000 1.154 309 Y CA 1.962 60.044 58.100 -0.030 0.000 1.229 309 Y CB -0.908 37.531 38.460 -0.036 0.000 0.980 309 Y HN 0.443 nan 8.280 nan 0.000 0.540 310 Y N 1.043 121.351 120.300 0.013 0.000 2.114 310 Y HA -0.249 4.301 4.550 0.000 0.000 0.284 310 Y C 2.015 177.939 175.900 0.041 0.000 1.143 310 Y CA 1.889 60.004 58.100 0.026 0.000 1.135 310 Y CB -0.410 38.037 38.460 -0.021 0.000 0.980 310 Y HN 0.070 nan 8.280 nan 0.000 0.499 311 D N -0.166 120.253 120.400 0.032 0.000 2.097 311 D HA -0.183 4.457 4.640 -0.000 0.000 0.197 311 D C 2.058 178.316 176.300 -0.070 0.000 0.984 311 D CA 1.515 55.491 54.000 -0.040 0.000 0.826 311 D CB -0.465 40.356 40.800 0.035 0.000 0.973 311 D HN 0.534 nan 8.370 nan 0.000 0.460 312 Q N 0.127 119.892 119.800 -0.058 0.000 2.248 312 Q HA -0.137 4.203 4.340 -0.000 0.000 0.208 312 Q C 2.292 178.273 176.000 -0.030 0.000 0.984 312 Q CA 0.771 56.543 55.803 -0.053 0.000 0.875 312 Q CB 0.036 28.722 28.738 -0.087 0.000 0.910 312 Q HN 0.407 nan 8.270 nan 0.000 0.433 313 I N 0.225 120.768 120.570 -0.044 0.000 2.494 313 I HA -0.183 3.986 4.170 -0.000 0.000 0.250 313 I C 2.451 178.557 176.117 -0.018 0.000 1.112 313 I CA 0.929 62.206 61.300 -0.039 0.000 1.438 313 I CB -0.600 37.360 38.000 -0.067 0.000 1.111 313 I HN 0.275 nan 8.210 nan 0.000 0.431 314 N N 1.160 119.796 118.700 -0.106 0.000 2.453 314 N HA -0.024 4.716 4.740 -0.000 0.000 0.183 314 N C 1.902 177.399 175.510 -0.022 0.000 1.041 314 N CA 1.295 54.299 53.050 -0.078 0.000 0.900 314 N CB -0.407 37.949 38.487 -0.220 0.000 0.961 314 N HN 0.463 nan 8.380 nan 0.000 0.443 315 A N 0.912 123.720 122.820 -0.020 0.000 1.843 315 A HA 0.197 4.517 4.320 -0.000 0.000 0.213 315 A C 1.973 179.574 177.584 0.028 0.000 1.202 315 A CA 1.137 53.173 52.037 -0.001 0.000 0.607 315 A CB -0.296 18.698 19.000 -0.010 0.000 0.847 315 A HN 0.501 nan 8.150 nan 0.000 0.445 316 I N 1.133 121.725 120.570 0.037 0.000 3.294 316 I HA -0.191 3.979 4.170 -0.000 0.000 0.287 316 I C 2.644 178.835 176.117 0.124 0.000 1.328 316 I CA 0.442 61.781 61.300 0.064 0.000 1.375 316 I CB -0.865 37.164 38.000 0.049 0.000 1.045 316 I HN 0.404 nan 8.210 nan 0.000 0.522 317 L N 0.778 122.084 121.223 0.138 0.000 1.955 317 L HA -0.124 4.216 4.340 -0.000 0.000 0.213 317 L C 2.247 179.252 176.870 0.225 0.000 1.072 317 L CA 2.411 57.380 54.840 0.216 0.000 0.755 317 L CB -1.741 40.359 42.059 0.068 0.000 0.888 317 L HN 0.371 nan 8.230 nan 0.000 0.432 318 K N 0.000 120.470 120.400 0.117 0.000 2.780 318 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 318 K CA 0.000 56.345 56.287 0.096 0.000 0.838 318 K CB 0.000 32.521 32.500 0.035 0.000 1.064 318 K HN 0.000 nan 8.250 nan 0.000 0.543