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 3nzx_1_F DATA FIRST_RESID 5 DATA SEQUENCE GTGYDLSNSV FSPGGKNFQV EYAVKAVENG TTSIGIKCND GVVFAVEKLI DATA SEQUENCE TSKLLVPQKN VKIQVVDRHI GCVYSGLIPD GRHLVNRGRE EAASFKKLYK DATA SEQUENCE TPIPIPAFAD RLGQYVQAHT LYNSVRPFGV STIFGGVDKN GAHLYMLEPS DATA SEQUENCE GSYWGYKGAA TGKGRQSAKA ELEKLVXXXL SAREAVKQAA KIIYLXAHED DATA SEQUENCE NKDFELEISW CSLSGLHKFV KGDLLQEAID FAQKEIN 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 5 G HA2 0.000 nan 3.960 nan 0.000 0.244 5 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 5 G C 0.000 175.012 174.900 0.186 0.000 0.946 5 G CA 0.000 45.171 45.100 0.119 0.000 0.502 6 T N -4.365 110.207 114.554 0.030 0.000 2.626 6 T HA 0.654 5.004 4.350 0.000 0.000 0.279 6 T C 1.117 175.720 174.700 -0.161 0.000 0.983 6 T CA 0.568 62.692 62.100 0.041 0.000 1.059 6 T CB 1.345 70.222 68.868 0.015 0.000 1.396 6 T HN 2.600 nan 8.240 nan 0.000 0.519 7 G N -0.647 108.096 108.800 -0.095 0.000 2.176 7 G HA2 -0.284 3.676 3.960 0.000 0.000 0.253 7 G HA3 -0.284 3.676 3.960 0.000 0.000 0.253 7 G C 0.520 175.335 174.900 -0.141 0.000 0.979 7 G CA 0.488 45.507 45.100 -0.134 0.000 0.641 7 G HN 0.783 nan 8.290 nan 0.000 0.530 8 Y N 1.623 121.878 120.300 -0.075 0.000 2.569 8 Y HA 0.027 4.577 4.550 0.000 0.000 0.293 8 Y C 2.317 178.186 175.900 -0.050 0.000 1.144 8 Y CA 1.545 59.622 58.100 -0.039 0.000 1.321 8 Y CB 0.170 38.627 38.460 -0.004 0.000 0.982 8 Y HN 0.529 nan 8.280 nan 0.000 0.558 9 D N -1.055 119.344 120.400 -0.002 0.000 2.368 9 D HA 0.020 4.660 4.640 0.000 0.000 0.218 9 D C 1.079 177.381 176.300 0.003 0.000 1.112 9 D CA 0.275 54.246 54.000 -0.047 0.000 0.834 9 D CB -0.395 40.305 40.800 -0.167 0.000 0.953 9 D HN 0.370 nan 8.370 nan 0.000 0.505 10 L N -0.665 120.561 121.223 0.005 0.000 2.463 10 L HA 0.178 4.518 4.340 0.000 0.000 0.219 10 L C 1.014 177.885 176.870 0.002 0.000 1.088 10 L CA 0.125 54.973 54.840 0.014 0.000 0.849 10 L CB 0.264 42.320 42.059 -0.005 0.000 1.012 10 L HN -0.121 nan 8.230 nan 0.000 0.468 11 S N -0.290 115.406 115.700 -0.007 0.000 2.482 11 S HA 0.208 4.678 4.470 0.000 0.000 0.303 11 S C 0.711 175.297 174.600 -0.024 0.000 1.091 11 S CA -0.647 57.544 58.200 -0.014 0.000 1.057 11 S CB 1.462 64.651 63.200 -0.017 0.000 1.031 11 S HN 0.119 nan 8.310 nan 0.000 0.485 12 N N 2.686 121.367 118.700 -0.032 0.000 2.069 12 N HA -0.135 4.605 4.740 0.000 0.000 0.191 12 N C 1.527 176.980 175.510 -0.096 0.000 1.031 12 N CA 2.333 55.351 53.050 -0.053 0.000 0.852 12 N CB -0.260 38.204 38.487 -0.038 0.000 1.018 12 N HN 0.587 nan 8.380 nan 0.000 0.423 13 S N -0.828 114.808 115.700 -0.106 0.000 2.631 13 S HA 0.187 4.657 4.470 0.000 0.000 0.217 13 S C 0.491 174.946 174.600 -0.243 0.000 0.958 13 S CA -0.558 57.523 58.200 -0.197 0.000 0.920 13 S CB -0.297 62.784 63.200 -0.198 0.000 0.776 13 S HN 0.010 nan 8.310 nan 0.000 0.517 14 V N 2.935 122.775 119.914 -0.123 0.000 2.572 14 V HA 0.255 4.375 4.120 0.000 0.000 0.291 14 V C -0.076 176.012 176.094 -0.010 0.000 1.039 14 V CA -0.331 61.953 62.300 -0.028 0.000 1.055 14 V CB -0.445 31.426 31.823 0.080 0.000 0.969 14 V HN 0.373 nan 8.190 nan 0.000 0.482 15 F N 3.625 123.633 119.950 0.096 0.000 2.438 15 F HA 0.344 4.871 4.527 -0.000 0.000 0.356 15 F C 1.069 176.924 175.800 0.092 0.000 1.099 15 F CA -0.089 57.951 58.000 0.066 0.000 1.185 15 F CB 1.242 40.258 39.000 0.027 0.000 1.115 15 F HN 0.627 nan 8.300 nan 0.000 0.526 16 S N 3.557 119.414 115.700 0.260 0.000 2.632 16 S HA 0.327 4.797 4.470 0.000 0.000 0.267 16 S C -2.067 172.420 174.600 -0.189 0.000 1.276 16 S CA -1.275 56.904 58.200 -0.035 0.000 0.998 16 S CB 1.073 64.455 63.200 0.303 0.000 0.953 16 S HN 0.388 nan 8.310 nan 0.000 0.547 17 P HA 0.113 nan 4.420 nan 0.000 0.247 17 P C 0.152 177.380 177.300 -0.121 0.000 1.215 17 P CA 0.974 63.910 63.100 -0.274 0.000 0.752 17 P CB -0.627 30.889 31.700 -0.307 0.000 0.927 18 G N -1.666 107.122 108.800 -0.021 0.000 2.683 18 G HA2 0.444 4.404 3.960 0.000 0.000 0.299 18 G HA3 0.444 4.404 3.960 0.000 0.000 0.299 18 G C 0.906 175.793 174.900 -0.022 0.000 1.432 18 G CA -0.095 44.990 45.100 -0.025 0.000 0.978 18 G HN 0.110 nan 8.290 nan 0.000 0.513 19 G N 1.668 110.453 108.800 -0.025 0.000 2.418 19 G HA2 -0.414 3.546 3.960 0.000 0.000 0.259 19 G HA3 -0.414 3.546 3.960 0.000 0.000 0.259 19 G C 1.144 176.145 174.900 0.169 0.000 0.989 19 G CA 1.925 47.025 45.100 -0.000 0.000 0.646 19 G HN 1.466 nan 8.290 nan 0.000 0.570 20 K N -3.264 117.193 120.400 0.095 0.000 8.078 20 K HA -0.243 4.077 4.320 0.000 0.000 0.206 20 K C 0.960 177.723 176.600 0.271 0.000 1.559 20 K CA 0.770 57.145 56.287 0.147 0.000 0.961 20 K CB -1.569 31.006 32.500 0.126 0.000 0.399 20 K HN 0.519 nan 8.250 nan 0.000 0.476 21 N N 0.287 118.887 118.700 -0.167 0.000 2.456 21 N HA -0.262 4.478 4.740 0.000 0.000 0.236 21 N C 0.848 176.314 175.510 -0.073 0.000 1.299 21 N CA 1.707 54.700 53.050 -0.097 0.000 0.822 21 N CB -0.603 37.844 38.487 -0.067 0.000 1.240 21 N HN 0.338 nan 8.380 nan 0.000 0.595 22 F N 0.190 120.016 119.950 -0.205 0.000 2.147 22 F HA -0.266 4.261 4.527 0.000 0.000 0.301 22 F C 2.495 177.881 175.800 -0.690 0.000 1.084 22 F CA 1.472 59.208 58.000 -0.439 0.000 1.268 22 F CB -0.192 38.513 39.000 -0.491 0.000 1.009 22 F HN 0.213 nan 8.300 nan 0.000 0.486 23 Q N -0.050 119.575 119.800 -0.292 0.000 2.135 23 Q HA -0.153 4.187 4.340 0.000 0.000 0.204 23 Q C 2.590 178.532 176.000 -0.097 0.000 0.981 23 Q CA 1.356 57.029 55.803 -0.216 0.000 0.856 23 Q CB -0.771 27.912 28.738 -0.091 0.000 0.902 23 Q HN 0.330 nan 8.270 nan 0.000 0.425 24 V N 1.001 120.857 119.914 -0.097 0.000 2.427 24 V HA -0.213 3.907 4.120 0.000 0.000 0.248 24 V C 2.061 178.155 176.094 0.001 0.000 1.051 24 V CA 1.612 63.892 62.300 -0.034 0.000 1.048 24 V CB -0.387 31.406 31.823 -0.050 0.000 0.666 24 V HN 0.370 nan 8.190 nan 0.000 0.456 25 E N -0.753 119.417 120.200 -0.049 0.000 2.110 25 E HA -0.202 4.148 4.350 0.000 0.000 0.193 25 E C 2.173 178.921 176.600 0.247 0.000 0.988 25 E CA 1.319 57.743 56.400 0.040 0.000 0.804 25 E CB -0.130 29.534 29.700 -0.060 0.000 0.745 25 E HN 0.623 nan 8.360 nan 0.000 0.458 26 Y N 0.156 120.501 120.300 0.074 0.000 2.373 26 Y HA 0.004 4.554 4.550 0.000 0.000 0.293 26 Y C 2.279 178.211 175.900 0.053 0.000 1.129 26 Y CA 0.425 58.571 58.100 0.077 0.000 1.226 26 Y CB -0.947 37.566 38.460 0.088 0.000 1.000 26 Y HN 0.026 nan 8.280 nan 0.000 0.549 27 A N -0.251 122.689 122.820 0.199 0.000 1.930 27 A HA -0.107 4.213 4.320 0.000 0.000 0.217 27 A C 2.512 180.165 177.584 0.116 0.000 1.175 27 A CA 1.680 53.792 52.037 0.125 0.000 0.627 27 A CB -1.071 17.983 19.000 0.088 0.000 0.815 27 A HN 0.204 nan 8.150 nan 0.000 0.443 28 V N 0.596 120.580 119.914 0.118 0.000 2.332 28 V HA -0.271 3.849 4.120 0.000 0.000 0.248 28 V C 2.532 178.684 176.094 0.097 0.000 1.055 28 V CA 2.175 64.536 62.300 0.102 0.000 1.038 28 V CB -0.609 31.271 31.823 0.094 0.000 0.651 28 V HN 0.433 nan 8.190 nan 0.000 0.450 29 K N 0.473 120.939 120.400 0.109 0.000 2.063 29 K HA -0.146 4.174 4.320 0.000 0.000 0.208 29 K C 2.292 178.931 176.600 0.065 0.000 1.048 29 K CA 1.708 58.041 56.287 0.078 0.000 0.928 29 K CB -0.894 31.642 32.500 0.061 0.000 0.713 29 K HN 0.502 nan 8.250 nan 0.000 0.442 30 A N 0.997 123.861 122.820 0.073 0.000 1.972 30 A HA -0.115 4.205 4.320 0.000 0.000 0.219 30 A C 2.499 180.124 177.584 0.069 0.000 1.169 30 A CA 1.556 53.631 52.037 0.063 0.000 0.635 30 A CB -0.509 18.530 19.000 0.065 0.000 0.810 30 A HN 0.075 nan 8.150 nan 0.000 0.446 31 V N 0.162 120.123 119.914 0.079 0.000 2.283 31 V HA -0.240 3.880 4.120 0.000 0.000 0.243 31 V C 2.269 178.407 176.094 0.073 0.000 1.039 31 V CA 2.090 64.442 62.300 0.085 0.000 1.016 31 V CB -0.983 30.896 31.823 0.093 0.000 0.650 31 V HN 0.654 nan 8.190 nan 0.000 0.449 32 E N 0.634 120.873 120.200 0.065 0.000 2.267 32 E HA -0.229 4.121 4.350 0.000 0.000 0.197 32 E C 1.890 178.515 176.600 0.042 0.000 0.998 32 E CA 1.083 57.514 56.400 0.052 0.000 0.830 32 E CB -0.315 29.414 29.700 0.049 0.000 0.751 32 E HN 0.583 nan 8.360 nan 0.000 0.491 33 N N 1.016 119.743 118.700 0.043 0.000 2.461 33 N HA -0.039 4.701 4.740 0.000 0.000 0.188 33 N C 0.375 175.909 175.510 0.040 0.000 1.134 33 N CA 0.239 53.310 53.050 0.035 0.000 0.878 33 N CB 0.328 38.835 38.487 0.032 0.000 0.972 33 N HN 0.041 nan 8.380 nan 0.000 0.456 34 G N -0.523 108.308 108.800 0.051 0.000 2.488 34 G HA2 0.275 4.235 3.960 0.000 0.000 0.318 34 G HA3 0.275 4.235 3.960 0.000 0.000 0.318 34 G C -0.386 174.543 174.900 0.049 0.000 1.188 34 G CA -0.282 44.853 45.100 0.059 0.000 0.944 34 G HN 0.064 nan 8.290 nan 0.000 0.495 35 T N -0.130 114.454 114.554 0.050 0.000 2.906 35 T HA 0.227 4.577 4.350 0.000 0.000 0.329 35 T C 0.936 175.653 174.700 0.028 0.000 1.091 35 T CA 0.746 62.866 62.100 0.034 0.000 1.127 35 T CB 0.517 69.408 68.868 0.037 0.000 1.035 35 T HN 0.674 nan 8.240 nan 0.000 0.547 36 T N 1.479 116.035 114.554 0.002 0.000 2.882 36 T HA 0.559 4.909 4.350 0.000 0.000 0.287 36 T C -0.409 174.294 174.700 0.006 0.000 0.992 36 T CA -0.663 61.438 62.100 0.002 0.000 1.076 36 T CB 0.264 69.121 68.868 -0.018 0.000 0.961 36 T HN 0.700 nan 8.240 nan 0.000 0.490 37 S N 4.085 119.800 115.700 0.024 0.000 2.541 37 S HA 0.795 5.265 4.470 0.000 0.000 0.271 37 S C -0.745 173.881 174.600 0.043 0.000 1.133 37 S CA -0.948 57.274 58.200 0.037 0.000 0.876 37 S CB 1.078 64.305 63.200 0.045 0.000 1.105 37 S HN 1.056 nan 8.310 nan 0.000 0.470 38 I N -1.959 118.644 120.570 0.055 0.000 3.279 38 I HA 1.022 5.192 4.170 0.000 0.000 0.315 38 I C -0.236 175.907 176.117 0.045 0.000 1.187 38 I CA -1.177 60.144 61.300 0.035 0.000 0.953 38 I CB 1.846 39.854 38.000 0.014 0.000 1.279 38 I HN 0.943 nan 8.210 nan 0.000 0.465 39 G N 1.960 110.744 108.800 -0.027 0.000 2.740 39 G HA2 0.732 4.692 3.960 0.000 0.000 0.296 39 G HA3 0.732 4.692 3.960 0.000 0.000 0.296 39 G C -1.564 173.241 174.900 -0.159 0.000 1.439 39 G CA -0.547 44.468 45.100 -0.143 0.000 1.066 39 G HN 0.590 nan 8.290 nan 0.000 0.527 40 I N 1.510 121.949 120.570 -0.219 0.000 2.418 40 I HA 0.362 4.532 4.170 0.000 0.000 0.287 40 I C 0.111 176.127 176.117 -0.168 0.000 1.008 40 I CA -0.780 60.435 61.300 -0.142 0.000 1.104 40 I CB 2.351 40.292 38.000 -0.097 0.000 1.264 40 I HN 0.320 nan 8.210 nan 0.000 0.438 41 K N 6.693 127.022 120.400 -0.119 0.000 2.276 41 K HA 0.432 4.752 4.320 0.000 0.000 0.285 41 K C -0.214 176.338 176.600 -0.079 0.000 1.062 41 K CA -0.513 55.708 56.287 -0.110 0.000 0.918 41 K CB 0.759 33.205 32.500 -0.090 0.000 1.055 41 K HN 0.877 nan 8.250 nan 0.000 0.477 42 C N 1.721 120.978 119.300 -0.071 0.000 2.548 42 C HA 0.341 4.801 4.460 0.000 0.000 0.412 42 C C 1.590 176.551 174.990 -0.050 0.000 1.588 42 C CA -0.527 58.463 59.018 -0.047 0.000 1.861 42 C CB -0.004 27.723 27.740 -0.022 0.000 1.983 42 C HN 1.024 nan 8.230 nan 0.000 0.497 43 N N 0.354 119.031 118.700 -0.039 0.000 2.573 43 N HA -0.078 4.662 4.740 0.000 0.000 0.187 43 N C 0.173 175.655 175.510 -0.046 0.000 1.107 43 N CA 1.226 54.252 53.050 -0.041 0.000 0.918 43 N CB -0.276 38.193 38.487 -0.031 0.000 0.966 43 N HN 0.909 nan 8.380 nan 0.000 0.448 44 D N -1.759 118.612 120.400 -0.048 0.000 2.755 44 D HA 0.195 4.835 4.640 0.000 0.000 0.293 44 D C 0.170 176.436 176.300 -0.056 0.000 1.642 44 D CA -0.293 53.676 54.000 -0.052 0.000 0.825 44 D CB 0.137 40.907 40.800 -0.050 0.000 1.303 44 D HN 0.255 nan 8.370 nan 0.000 0.434 45 G N -0.556 108.213 108.800 -0.052 0.000 2.435 45 G HA2 0.609 4.569 3.960 0.000 0.000 0.296 45 G HA3 0.609 4.569 3.960 0.000 0.000 0.296 45 G C -1.615 173.255 174.900 -0.050 0.000 1.240 45 G CA -0.019 45.055 45.100 -0.044 0.000 0.872 45 G HN 0.790 nan 8.290 nan 0.000 0.480 46 V N -2.983 116.897 119.914 -0.057 0.000 3.120 46 V HA 0.880 5.000 4.120 0.000 0.000 0.303 46 V C -0.937 174.995 176.094 -0.270 0.000 1.238 46 V CA -0.997 61.184 62.300 -0.198 0.000 1.008 46 V CB 1.338 33.007 31.823 -0.257 0.000 1.064 46 V HN 1.022 nan 8.190 nan 0.000 0.434 47 V N 2.710 122.365 119.914 -0.433 0.000 2.604 47 V HA 0.709 4.829 4.120 0.000 0.000 0.305 47 V C -0.913 174.813 176.094 -0.613 0.000 1.043 47 V CA -0.280 61.829 62.300 -0.320 0.000 0.888 47 V CB 1.703 33.454 31.823 -0.119 0.000 0.995 47 V HN 0.800 nan 8.190 nan 0.000 0.429 48 F N 2.114 122.089 119.950 0.042 0.000 2.546 48 F HA 0.908 5.435 4.527 0.000 0.000 0.320 48 F C 0.315 176.121 175.800 0.011 0.000 1.076 48 F CA -0.566 57.450 58.000 0.026 0.000 0.928 48 F CB 2.242 41.266 39.000 0.041 0.000 1.189 48 F HN 0.646 nan 8.300 nan 0.000 0.465 49 A N 1.561 124.485 122.820 0.173 0.000 2.589 49 A HA 0.810 5.130 4.320 0.000 0.000 0.296 49 A C -2.031 175.612 177.584 0.098 0.000 1.062 49 A CA -0.766 51.340 52.037 0.115 0.000 0.686 49 A CB 1.835 20.879 19.000 0.073 0.000 1.282 49 A HN 0.801 nan 8.150 nan 0.000 0.404 50 V N 0.575 120.541 119.914 0.086 0.000 3.147 50 V HA 0.634 4.754 4.120 0.000 0.000 0.306 50 V C -0.762 175.362 176.094 0.050 0.000 1.209 50 V CA -0.530 61.802 62.300 0.054 0.000 1.023 50 V CB 1.970 33.814 31.823 0.035 0.000 1.059 50 V HN 1.082 nan 8.190 nan 0.000 0.435 51 E N 3.330 123.532 120.200 0.005 0.000 2.227 51 E HA 0.395 4.745 4.350 0.000 0.000 0.282 51 E C -0.910 175.714 176.600 0.040 0.000 1.015 51 E CA -0.505 55.875 56.400 -0.033 0.000 0.823 51 E CB 1.026 30.630 29.700 -0.160 0.000 1.081 51 E HN 0.565 nan 8.360 nan 0.000 0.396 52 K N 5.573 126.043 120.400 0.116 0.000 2.540 52 K HA 0.279 4.599 4.320 0.000 0.000 0.218 52 K C -0.513 176.156 176.600 0.114 0.000 1.017 52 K CA -0.420 55.924 56.287 0.095 0.000 1.029 52 K CB 0.712 33.259 32.500 0.078 0.000 1.348 52 K HN 0.536 nan 8.250 nan 0.000 0.508 53 L N 3.933 125.216 121.223 0.101 0.000 2.667 53 L HA -0.025 4.315 4.340 0.000 0.000 0.278 53 L C 0.456 177.379 176.870 0.087 0.000 1.217 53 L CA 0.255 55.166 54.840 0.117 0.000 0.935 53 L CB -0.002 42.117 42.059 0.099 0.000 1.193 53 L HN 0.399 nan 8.230 nan 0.000 0.493 54 I N 3.956 124.577 120.570 0.085 0.000 2.278 54 I HA 0.016 4.186 4.170 0.000 0.000 0.296 54 I C 1.509 177.655 176.117 0.049 0.000 1.121 54 I CA 0.105 61.434 61.300 0.048 0.000 1.267 54 I CB 0.421 38.435 38.000 0.022 0.000 1.447 54 I HN 0.669 nan 8.210 nan 0.000 0.509 55 T N 3.369 117.949 114.554 0.042 0.000 2.759 55 T HA -0.099 4.251 4.350 0.000 0.000 0.269 55 T C 0.980 175.698 174.700 0.030 0.000 1.042 55 T CA 1.554 63.676 62.100 0.038 0.000 1.140 55 T CB 0.071 68.959 68.868 0.033 0.000 0.864 55 T HN 0.732 nan 8.240 nan 0.000 0.455 56 S N -1.303 114.411 115.700 0.023 0.000 2.611 56 S HA 0.368 4.838 4.470 0.000 0.000 0.268 56 S C -0.210 174.397 174.600 0.011 0.000 1.156 56 S CA -0.920 57.290 58.200 0.017 0.000 0.817 56 S CB 1.190 64.399 63.200 0.015 0.000 1.122 56 S HN -0.168 nan 8.310 nan 0.000 0.466 57 K N 0.933 121.337 120.400 0.007 0.000 2.515 57 K HA 0.167 4.487 4.320 0.000 0.000 0.196 57 K C 1.528 178.129 176.600 0.002 0.000 1.038 57 K CA 0.610 56.898 56.287 0.002 0.000 0.967 57 K CB -0.760 31.741 32.500 0.002 0.000 0.780 57 K HN 0.607 nan 8.250 nan 0.000 0.483 58 L N 0.217 121.443 121.223 0.005 0.000 2.313 58 L HA -0.054 4.286 4.340 0.000 0.000 0.214 58 L C 0.374 177.246 176.870 0.004 0.000 1.119 58 L CA -0.044 54.798 54.840 0.004 0.000 0.809 58 L CB -0.239 41.824 42.059 0.007 0.000 0.933 58 L HN -0.020 nan 8.230 nan 0.000 0.449 59 L N 0.864 122.090 121.223 0.005 0.000 2.500 59 L HA 0.026 4.366 4.340 0.000 0.000 0.272 59 L C 0.144 177.013 176.870 -0.002 0.000 1.149 59 L CA 0.430 55.273 54.840 0.004 0.000 0.897 59 L CB 0.461 42.525 42.059 0.008 0.000 1.178 59 L HN -0.208 nan 8.230 nan 0.000 0.473 60 V N 7.246 127.158 119.914 -0.003 0.000 2.475 60 V HA 0.026 4.146 4.120 0.000 0.000 0.292 60 V C -1.716 174.371 176.094 -0.012 0.000 1.003 60 V CA -1.113 61.182 62.300 -0.008 0.000 1.120 60 V CB -0.128 31.690 31.823 -0.008 0.000 0.937 60 V HN 0.666 nan 8.190 nan 0.000 0.476 61 P HA 0.086 nan 4.420 nan 0.000 0.266 61 P C 0.389 177.675 177.300 -0.023 0.000 1.195 61 P CA 0.222 63.309 63.100 -0.022 0.000 0.768 61 P CB 0.346 32.031 31.700 -0.026 0.000 0.838 62 Q N 0.130 119.916 119.800 -0.024 0.000 2.324 62 Q HA -0.230 4.110 4.340 0.000 0.000 0.200 62 Q C 1.037 177.013 176.000 -0.039 0.000 0.645 62 Q CA 1.398 57.183 55.803 -0.030 0.000 1.377 62 Q CB -1.482 27.237 28.738 -0.031 0.000 1.486 62 Q HN 0.532 nan 8.270 nan 0.000 0.796 63 K N 0.758 121.140 120.400 -0.030 0.000 2.078 63 K HA 0.124 4.444 4.320 0.000 0.000 0.203 63 K C 0.763 177.345 176.600 -0.029 0.000 1.043 63 K CA 0.373 56.640 56.287 -0.033 0.000 0.960 63 K CB -0.047 32.440 32.500 -0.022 0.000 0.761 63 K HN 0.282 nan 8.250 nan 0.000 0.448 64 N N 2.896 121.589 118.700 -0.012 0.000 2.744 64 N HA 0.008 4.748 4.740 0.000 0.000 0.290 64 N C -0.385 175.126 175.510 0.001 0.000 1.206 64 N CA 0.130 53.180 53.050 0.000 0.000 1.119 64 N CB 0.163 38.658 38.487 0.014 0.000 1.449 64 N HN -0.134 nan 8.380 nan 0.000 0.514 65 V N 1.803 121.706 119.914 -0.019 0.000 2.740 65 V HA -0.008 4.112 4.120 0.000 0.000 0.303 65 V C 1.434 177.544 176.094 0.026 0.000 1.054 65 V CA 0.316 62.606 62.300 -0.017 0.000 1.106 65 V CB 1.292 33.050 31.823 -0.109 0.000 0.957 65 V HN 0.463 nan 8.190 nan 0.000 0.486 66 K N 2.546 122.977 120.400 0.052 0.000 2.367 66 K HA 0.340 4.660 4.320 0.000 0.000 0.198 66 K C 0.376 176.959 176.600 -0.029 0.000 1.132 66 K CA -0.092 56.192 56.287 -0.005 0.000 0.941 66 K CB 0.382 32.853 32.500 -0.048 0.000 1.052 66 K HN 0.428 nan 8.250 nan 0.000 0.507 67 I N 3.089 123.733 120.570 0.122 0.000 2.710 67 I HA -0.029 4.141 4.170 0.000 0.000 0.286 67 I C 0.043 176.266 176.117 0.176 0.000 1.181 67 I CA 0.888 62.253 61.300 0.109 0.000 1.430 67 I CB 0.214 38.343 38.000 0.214 0.000 1.367 67 I HN 0.242 nan 8.210 nan 0.000 0.577 68 Q N 3.798 123.581 119.800 -0.027 0.000 2.365 68 Q HA 0.529 4.869 4.340 0.000 0.000 0.269 68 Q C -0.960 174.897 176.000 -0.238 0.000 1.061 68 Q CA -0.661 55.136 55.803 -0.010 0.000 0.816 68 Q CB 3.405 32.166 28.738 0.040 0.000 1.325 68 Q HN 0.526 nan 8.270 nan 0.000 0.446 69 V N 2.726 122.515 119.914 -0.209 0.000 2.532 69 V HA 0.545 4.665 4.120 0.000 0.000 0.295 69 V C -0.992 174.955 176.094 -0.244 0.000 1.041 69 V CA -0.392 61.670 62.300 -0.396 0.000 0.926 69 V CB 1.742 33.422 31.823 -0.239 0.000 0.992 69 V HN 0.549 nan 8.190 nan 0.000 0.457 70 V N 6.447 126.164 119.914 -0.328 0.000 2.487 70 V HA 0.479 4.599 4.120 0.000 0.000 0.298 70 V C 0.216 176.164 176.094 -0.243 0.000 1.028 70 V CA 0.405 62.532 62.300 -0.289 0.000 0.860 70 V CB 1.049 32.591 31.823 -0.468 0.000 0.991 70 V HN 1.231 nan 8.190 nan 0.000 0.427 71 D N 3.570 123.907 120.400 -0.106 0.000 3.798 71 D HA -0.262 4.378 4.640 0.000 0.000 0.150 71 D C 1.095 177.413 176.300 0.030 0.000 0.953 71 D CA 2.112 56.111 54.000 -0.001 0.000 1.089 71 D CB -0.226 40.633 40.800 0.099 0.000 0.535 71 D HN 0.619 nan 8.370 nan 0.000 0.563 72 R N -1.645 118.933 120.500 0.130 0.000 2.521 72 R HA 0.215 4.555 4.340 0.000 0.000 0.289 72 R C 0.565 176.969 176.300 0.173 0.000 0.936 72 R CA 0.613 56.779 56.100 0.110 0.000 1.089 72 R CB 0.445 30.786 30.300 0.067 0.000 1.348 72 R HN 0.535 nan 8.270 nan 0.000 0.536 73 H N -1.330 117.704 119.070 -0.060 0.000 3.058 73 H HA 0.318 4.874 4.556 0.000 0.000 0.266 73 H C 0.076 175.372 175.328 -0.055 0.000 1.135 73 H CA -0.277 55.752 56.048 -0.032 0.000 1.174 73 H CB 0.618 30.360 29.762 -0.033 0.000 1.581 73 H HN -0.078 nan 8.280 nan 0.000 0.553 74 I N 1.541 121.826 120.570 -0.474 0.000 2.493 74 I HA 0.539 4.709 4.170 0.000 0.000 0.298 74 I C 0.348 176.150 176.117 -0.525 0.000 0.998 74 I CA -0.641 60.329 61.300 -0.550 0.000 1.137 74 I CB 2.021 39.482 38.000 -0.898 0.000 1.310 74 I HN 0.223 nan 8.210 nan 0.000 0.445 75 G N 4.210 112.712 108.800 -0.498 0.000 2.452 75 G HA2 0.593 4.553 3.960 0.000 0.000 0.324 75 G HA3 0.593 4.553 3.960 0.000 0.000 0.324 75 G C -1.402 172.981 174.900 -0.861 0.000 1.214 75 G CA -0.241 44.327 45.100 -0.885 0.000 0.947 75 G HN 0.670 nan 8.290 nan 0.000 0.478 76 C N 1.045 119.973 119.300 -0.619 0.000 2.482 76 C HA 0.771 5.231 4.460 0.000 0.000 0.317 76 C C -0.172 174.676 174.990 -0.237 0.000 1.197 76 C CA -0.718 58.133 59.018 -0.278 0.000 1.432 76 C CB 0.781 28.501 27.740 -0.033 0.000 2.062 76 C HN 0.648 nan 8.230 nan 0.000 0.471 77 V N 4.665 124.505 119.914 -0.124 0.000 2.841 77 V HA 0.897 5.017 4.120 0.000 0.000 0.310 77 V C -1.695 174.379 176.094 -0.033 0.000 1.090 77 V CA -0.321 61.864 62.300 -0.191 0.000 0.930 77 V CB 2.123 33.919 31.823 -0.045 0.000 1.014 77 V HN 0.921 nan 8.190 nan 0.000 0.425 78 Y N 1.880 122.228 120.300 0.079 0.000 2.625 78 Y HA 0.869 5.419 4.550 0.000 0.000 0.338 78 Y C -0.568 175.377 175.900 0.075 0.000 1.123 78 Y CA -1.289 56.860 58.100 0.081 0.000 1.046 78 Y CB 1.580 40.084 38.460 0.074 0.000 1.299 78 Y HN 0.401 nan 8.280 nan 0.000 0.464 79 S N 0.636 116.511 115.700 0.292 0.000 2.502 79 S HA 0.876 5.346 4.470 0.000 0.000 0.304 79 S C 0.134 174.851 174.600 0.195 0.000 1.097 79 S CA -0.080 58.238 58.200 0.198 0.000 1.045 79 S CB 1.261 64.534 63.200 0.122 0.000 1.019 79 S HN 1.586 nan 8.310 nan 0.000 0.481 80 G N 1.665 110.566 108.800 0.169 0.000 2.217 80 G HA2 -0.034 3.926 3.960 0.000 0.000 0.173 80 G HA3 -0.034 3.926 3.960 0.000 0.000 0.173 80 G C -1.534 173.441 174.900 0.124 0.000 1.324 80 G CA -1.099 44.078 45.100 0.130 0.000 1.225 80 G HN 0.635 nan 8.290 nan 0.000 0.494 81 L N 2.783 124.062 121.223 0.094 0.000 2.433 81 L HA 0.224 4.564 4.340 0.000 0.000 0.284 81 L C 2.093 179.013 176.870 0.083 0.000 1.120 81 L CA -0.772 54.112 54.840 0.073 0.000 0.879 81 L CB 0.339 42.421 42.059 0.038 0.000 1.232 81 L HN 0.422 nan 8.230 nan 0.000 0.454 82 I N 3.810 124.464 120.570 0.138 0.000 2.145 82 I HA -0.205 3.965 4.170 0.000 0.000 0.244 82 I C -0.150 176.034 176.117 0.113 0.000 1.075 82 I CA 1.760 63.190 61.300 0.218 0.000 1.332 82 I CB -1.873 36.259 38.000 0.221 0.000 1.033 82 I HN 0.487 nan 8.210 nan 0.000 0.410 83 P HA -0.133 nan 4.420 nan 0.000 0.216 83 P C 1.110 178.431 177.300 0.037 0.000 1.150 83 P CA 1.464 64.598 63.100 0.057 0.000 0.837 83 P CB -0.011 31.712 31.700 0.038 0.000 0.786 84 D N -1.115 119.290 120.400 0.009 0.000 2.144 84 D HA -0.089 4.551 4.640 0.000 0.000 0.199 84 D C 2.248 178.558 176.300 0.017 0.000 0.984 84 D CA 1.580 55.616 54.000 0.060 0.000 0.834 84 D CB -1.136 39.706 40.800 0.071 0.000 0.955 84 D HN 0.114 nan 8.370 nan 0.000 0.465 85 G N 0.408 108.992 108.800 -0.359 0.000 2.418 85 G HA2 -0.278 3.682 3.960 0.000 0.000 0.217 85 G HA3 -0.278 3.682 3.960 0.000 0.000 0.217 85 G C 1.711 176.245 174.900 -0.611 0.000 1.158 85 G CA 0.365 44.784 45.100 -1.136 0.000 0.771 85 G HN 0.203 nan 8.290 nan 0.000 0.545 86 R N -0.761 119.637 120.500 -0.169 0.000 2.081 86 R HA -0.091 4.250 4.340 0.000 0.000 0.235 86 R C 2.308 178.635 176.300 0.044 0.000 1.131 86 R CA 1.456 57.588 56.100 0.053 0.000 0.960 86 R CB -0.541 29.828 30.300 0.115 0.000 0.856 86 R HN 0.560 nan 8.270 nan 0.000 0.436 87 H N 0.739 119.815 119.070 0.010 0.000 2.319 87 H HA -0.166 4.391 4.556 0.000 0.000 0.297 87 H C 1.867 177.232 175.328 0.061 0.000 1.097 87 H CA 1.873 57.971 56.048 0.084 0.000 1.285 87 H CB -0.181 29.688 29.762 0.177 0.000 1.368 87 H HN 0.069 nan 8.280 nan 0.000 0.495 88 L N -0.140 121.099 121.223 0.026 0.000 2.131 88 L HA -0.093 4.247 4.340 0.000 0.000 0.210 88 L C 2.183 178.901 176.870 -0.254 0.000 1.092 88 L CA 1.153 55.859 54.840 -0.223 0.000 0.759 88 L CB -0.476 41.334 42.059 -0.416 0.000 0.903 88 L HN 0.273 nan 8.230 nan 0.000 0.435 89 V N -0.371 119.456 119.914 -0.146 0.000 2.407 89 V HA -0.230 3.890 4.120 0.000 0.000 0.245 89 V C 2.159 178.188 176.094 -0.108 0.000 1.041 89 V CA 1.881 64.133 62.300 -0.079 0.000 1.040 89 V CB -0.827 31.014 31.823 0.030 0.000 0.671 89 V HN 0.530 nan 8.190 nan 0.000 0.455 90 N N 0.163 118.788 118.700 -0.125 0.000 2.094 90 N HA -0.275 4.465 4.740 0.000 0.000 0.191 90 N C 2.023 177.407 175.510 -0.211 0.000 1.023 90 N CA 1.542 54.510 53.050 -0.138 0.000 0.857 90 N CB -0.175 38.228 38.487 -0.140 0.000 1.013 90 N HN 0.274 nan 8.380 nan 0.000 0.426 91 R N 0.986 121.276 120.500 -0.349 0.000 2.070 91 R HA -0.031 4.309 4.340 0.000 0.000 0.233 91 R C 2.208 178.294 176.300 -0.357 0.000 1.137 91 R CA 1.796 57.604 56.100 -0.487 0.000 0.945 91 R CB -1.088 28.655 30.300 -0.927 0.000 0.845 91 R HN 0.220 nan 8.270 nan 0.000 0.430 92 G N 0.176 108.797 108.800 -0.298 0.000 2.442 92 G HA2 -0.292 3.668 3.960 0.000 0.000 0.219 92 G HA3 -0.292 3.668 3.960 0.000 0.000 0.219 92 G C 1.448 176.397 174.900 0.081 0.000 1.141 92 G CA 0.937 45.974 45.100 -0.106 0.000 0.763 92 G HN 0.359 nan 8.290 nan 0.000 0.554 93 R N 0.310 120.801 120.500 -0.016 0.000 2.096 93 R HA -0.021 4.319 4.340 0.000 0.000 0.235 93 R C 2.575 178.863 176.300 -0.021 0.000 1.127 93 R CA 1.461 57.550 56.100 -0.019 0.000 0.968 93 R CB -0.229 30.046 30.300 -0.042 0.000 0.861 93 R HN 0.501 nan 8.270 nan 0.000 0.440 94 E N 0.293 120.456 120.200 -0.062 0.000 2.047 94 E HA -0.199 4.151 4.350 0.000 0.000 0.191 94 E C 1.889 178.471 176.600 -0.030 0.000 0.987 94 E CA 0.865 57.231 56.400 -0.057 0.000 0.799 94 E CB -0.008 29.634 29.700 -0.097 0.000 0.752 94 E HN 0.171 nan 8.360 nan 0.000 0.449 95 E N 0.992 121.158 120.200 -0.057 0.000 2.097 95 E HA -0.220 4.130 4.350 0.000 0.000 0.196 95 E C 1.850 178.505 176.600 0.091 0.000 1.000 95 E CA 1.532 57.919 56.400 -0.022 0.000 0.804 95 E CB -0.235 29.392 29.700 -0.122 0.000 0.740 95 E HN 0.282 nan 8.360 nan 0.000 0.454 96 A N 0.413 123.303 122.820 0.117 0.000 1.873 96 A HA -0.013 4.307 4.320 0.000 0.000 0.215 96 A C 2.419 180.089 177.584 0.142 0.000 1.186 96 A CA 1.999 54.123 52.037 0.145 0.000 0.616 96 A CB -1.024 18.023 19.000 0.079 0.000 0.823 96 A HN 0.345 nan 8.150 nan 0.000 0.442 97 A N -0.343 122.521 122.820 0.075 0.000 1.908 97 A HA -0.177 4.143 4.320 0.000 0.000 0.218 97 A C 2.525 180.138 177.584 0.048 0.000 1.181 97 A CA 2.502 54.569 52.037 0.050 0.000 0.627 97 A CB -1.094 17.915 19.000 0.015 0.000 0.818 97 A HN 0.729 nan 8.150 nan 0.000 0.445 98 S N -1.483 114.243 115.700 0.044 0.000 2.353 98 S HA -0.205 4.265 4.470 0.000 0.000 0.222 98 S C 1.832 176.431 174.600 -0.001 0.000 1.035 98 S CA 1.775 59.978 58.200 0.005 0.000 1.025 98 S CB -0.581 62.623 63.200 0.008 0.000 0.902 98 S HN 0.576 nan 8.310 nan 0.000 0.440 99 F N 2.382 122.315 119.950 -0.028 0.000 2.069 99 F HA -0.040 4.487 4.527 0.000 0.000 0.298 99 F C 2.402 178.208 175.800 0.009 0.000 1.113 99 F CA 2.283 60.298 58.000 0.025 0.000 1.214 99 F CB -0.564 38.525 39.000 0.149 0.000 0.978 99 F HN 0.233 nan 8.300 nan 0.000 0.474 100 K N 0.643 121.223 120.400 0.299 0.000 2.032 100 K HA -0.286 4.034 4.320 0.000 0.000 0.209 100 K C 2.372 178.970 176.600 -0.004 0.000 1.048 100 K CA 1.914 58.306 56.287 0.175 0.000 0.927 100 K CB -0.396 32.183 32.500 0.132 0.000 0.712 100 K HN 0.250 nan 8.250 nan 0.000 0.441 101 K N 0.355 120.727 120.400 -0.046 0.000 2.074 101 K HA -0.201 4.119 4.320 0.000 0.000 0.209 101 K C 2.127 178.618 176.600 -0.181 0.000 1.048 101 K CA 1.609 57.839 56.287 -0.094 0.000 0.926 101 K CB -0.102 32.347 32.500 -0.085 0.000 0.713 101 K HN 0.182 nan 8.250 nan 0.000 0.444 102 L N -0.382 120.627 121.223 -0.355 0.000 2.168 102 L HA -0.007 4.333 4.340 0.000 0.000 0.203 102 L C 1.274 177.842 176.870 -0.502 0.000 1.078 102 L CA 1.367 55.886 54.840 -0.534 0.000 0.780 102 L CB -0.090 41.436 42.059 -0.888 0.000 0.939 102 L HN 0.145 nan 8.230 nan 0.000 0.451 103 Y N -0.903 119.230 120.300 -0.279 0.000 2.458 103 Y HA 0.213 4.763 4.550 0.000 0.000 0.256 103 Y C 1.822 177.655 175.900 -0.112 0.000 1.159 103 Y CA -0.009 57.932 58.100 -0.264 0.000 1.261 103 Y CB -0.062 38.067 38.460 -0.552 0.000 1.119 103 Y HN 0.164 nan 8.280 nan 0.000 0.524 104 K N -0.136 120.285 120.400 0.036 0.000 6.796 104 K HA -0.271 4.049 4.320 0.000 0.000 0.469 104 K C 0.534 177.188 176.600 0.089 0.000 0.368 104 K CA 2.018 58.334 56.287 0.047 0.000 1.945 104 K CB -1.813 30.709 32.500 0.036 0.000 0.693 104 K HN 0.298 nan 8.250 nan 0.000 0.773 105 T N 3.423 118.062 114.554 0.141 0.000 2.888 105 T HA 0.327 4.677 4.350 0.000 0.000 0.301 105 T C -2.520 172.315 174.700 0.225 0.000 1.001 105 T CA -1.431 60.761 62.100 0.152 0.000 1.147 105 T CB 0.622 69.589 68.868 0.165 0.000 0.931 105 T HN 0.252 nan 8.240 nan 0.000 0.541 106 P HA 0.086 nan 4.420 nan 0.000 0.266 106 P C 0.374 177.679 177.300 0.008 0.000 1.195 106 P CA -0.299 62.787 63.100 -0.023 0.000 0.768 106 P CB 0.346 31.838 31.700 -0.346 0.000 0.838 107 I N 4.634 125.202 120.570 -0.004 0.000 2.828 107 I HA -0.021 4.149 4.170 0.000 0.000 0.292 107 I C -1.976 174.065 176.117 -0.126 0.000 1.206 107 I CA -1.598 59.462 61.300 -0.400 0.000 1.420 107 I CB 0.184 37.902 38.000 -0.470 0.000 1.368 107 I HN 0.237 nan 8.210 nan 0.000 0.556 108 P HA -0.026 nan 4.420 nan 0.000 0.267 108 P C 0.595 177.830 177.300 -0.108 0.000 1.200 108 P CA -0.282 62.760 63.100 -0.096 0.000 0.772 108 P CB 0.493 32.130 31.700 -0.106 0.000 0.855 109 I N 4.475 124.974 120.570 -0.119 0.000 2.179 109 I HA -0.130 4.040 4.170 0.000 0.000 0.242 109 I C -0.755 175.312 176.117 -0.085 0.000 1.088 109 I CA 1.350 62.617 61.300 -0.055 0.000 1.357 109 I CB -2.945 35.061 38.000 0.011 0.000 1.051 109 I HN 0.423 nan 8.210 nan 0.000 0.409 110 P HA -0.155 nan 4.420 nan 0.000 0.214 110 P C 1.763 178.955 177.300 -0.180 0.000 1.163 110 P CA 2.300 65.324 63.100 -0.126 0.000 0.889 110 P CB -0.071 31.634 31.700 0.009 0.000 0.790 111 A N -1.085 121.651 122.820 -0.139 0.000 1.917 111 A HA -0.241 4.079 4.320 0.000 0.000 0.219 111 A C 2.157 179.626 177.584 -0.192 0.000 1.182 111 A CA 1.756 53.701 52.037 -0.152 0.000 0.633 111 A CB -1.930 16.924 19.000 -0.243 0.000 0.819 111 A HN 0.187 nan 8.150 nan 0.000 0.448 112 F N 0.836 120.585 119.950 -0.336 0.000 2.234 112 F HA 0.015 4.542 4.527 0.000 0.000 0.299 112 F C 2.441 177.973 175.800 -0.446 0.000 1.087 112 F CA 0.914 58.702 58.000 -0.354 0.000 1.340 112 F CB -0.369 38.439 39.000 -0.320 0.000 1.031 112 F HN 0.251 nan 8.300 nan 0.000 0.500 113 A N -0.206 122.316 122.820 -0.497 0.000 1.877 113 A HA -0.238 4.082 4.320 0.000 0.000 0.216 113 A C 1.958 178.986 177.584 -0.927 0.000 1.186 113 A CA 2.058 53.611 52.037 -0.807 0.000 0.620 113 A CB -1.188 17.054 19.000 -1.262 0.000 0.822 113 A HN 0.439 nan 8.150 nan 0.000 0.443 114 D N -1.028 119.025 120.400 -0.577 0.000 2.178 114 D HA -0.110 4.530 4.640 0.000 0.000 0.202 114 D C 2.179 178.331 176.300 -0.247 0.000 0.974 114 D CA 0.745 54.601 54.000 -0.241 0.000 0.841 114 D CB -0.038 40.744 40.800 -0.030 0.000 0.953 114 D HN 0.146 nan 8.370 nan 0.000 0.478 115 R N 0.016 120.297 120.500 -0.364 0.000 2.083 115 R HA -0.075 4.265 4.340 0.000 0.000 0.237 115 R C 2.467 178.523 176.300 -0.407 0.000 1.137 115 R CA 0.627 56.524 56.100 -0.339 0.000 0.951 115 R CB -1.016 29.040 30.300 -0.407 0.000 0.851 115 R HN 0.352 nan 8.270 nan 0.000 0.434 116 L N -0.594 120.214 121.223 -0.692 0.000 2.056 116 L HA -0.068 4.272 4.340 0.000 0.000 0.207 116 L C 2.513 179.192 176.870 -0.319 0.000 1.078 116 L CA 1.443 55.907 54.840 -0.627 0.000 0.749 116 L CB -1.007 40.466 42.059 -0.976 0.000 0.901 116 L HN 0.310 nan 8.230 nan 0.000 0.433 117 G N -0.640 107.998 108.800 -0.269 0.000 2.480 117 G HA2 -0.262 3.698 3.960 0.000 0.000 0.216 117 G HA3 -0.262 3.698 3.960 0.000 0.000 0.216 117 G C 1.459 176.385 174.900 0.044 0.000 1.200 117 G CA 0.309 45.422 45.100 0.021 0.000 0.782 117 G HN 0.289 nan 8.290 nan 0.000 0.554 118 Q N -0.538 119.284 119.800 0.037 0.000 2.096 118 Q HA -0.158 4.182 4.340 0.000 0.000 0.204 118 Q C 2.240 178.310 176.000 0.117 0.000 0.982 118 Q CA 1.324 57.166 55.803 0.065 0.000 0.850 118 Q CB -0.548 28.224 28.738 0.056 0.000 0.901 118 Q HN 0.664 nan 8.270 nan 0.000 0.422 119 Y N 1.178 121.460 120.300 -0.030 0.000 2.181 119 Y HA -0.189 4.361 4.550 0.000 0.000 0.288 119 Y C 2.222 178.224 175.900 0.171 0.000 1.146 119 Y CA 0.998 59.128 58.100 0.051 0.000 1.164 119 Y CB -0.101 38.316 38.460 -0.072 0.000 0.982 119 Y HN -0.155 nan 8.280 nan 0.000 0.515 120 V N 0.519 120.448 119.914 0.026 0.000 2.379 120 V HA -0.260 3.860 4.120 0.000 0.000 0.245 120 V C 2.436 178.603 176.094 0.121 0.000 1.044 120 V CA 2.089 64.382 62.300 -0.011 0.000 1.036 120 V CB -0.695 31.053 31.823 -0.126 0.000 0.664 120 V HN 0.396 nan 8.190 nan 0.000 0.453 121 Q N 0.421 120.264 119.800 0.071 0.000 2.170 121 Q HA -0.209 4.131 4.340 0.000 0.000 0.203 121 Q C 2.244 178.269 176.000 0.041 0.000 0.976 121 Q CA 2.014 57.843 55.803 0.042 0.000 0.858 121 Q CB -0.276 28.471 28.738 0.015 0.000 0.907 121 Q HN 0.613 nan 8.270 nan 0.000 0.433 122 A N 0.062 122.932 122.820 0.083 0.000 1.940 122 A HA -0.186 4.134 4.320 0.000 0.000 0.219 122 A C 1.249 178.855 177.584 0.037 0.000 1.176 122 A CA 1.621 53.693 52.037 0.059 0.000 0.631 122 A CB -0.813 18.233 19.000 0.077 0.000 0.814 122 A HN 0.492 nan 8.150 nan 0.000 0.446 123 H N -0.323 118.751 119.070 0.007 0.000 2.572 123 H HA 0.135 4.691 4.556 -0.000 0.000 0.278 123 H C 1.428 176.741 175.328 -0.024 0.000 1.050 123 H CA 1.215 57.267 56.048 0.007 0.000 1.168 123 H CB -0.098 29.653 29.762 -0.018 0.000 1.316 123 H HN 0.610 nan 8.280 nan 0.000 0.610 124 T N -3.484 111.076 114.554 0.010 0.000 3.091 124 T HA 0.187 4.537 4.350 0.000 0.000 0.277 124 T C 1.219 175.798 174.700 -0.202 0.000 0.996 124 T CA -0.161 61.894 62.100 -0.076 0.000 0.897 124 T CB -0.105 68.721 68.868 -0.070 0.000 1.109 124 T HN 0.236 nan 8.240 nan 0.000 0.534 125 L N -0.390 120.649 121.223 -0.306 0.000 2.513 125 L HA 0.453 4.793 4.340 0.000 0.000 0.222 125 L C -0.348 176.056 176.870 -0.776 0.000 1.096 125 L CA -0.009 54.457 54.840 -0.623 0.000 0.857 125 L CB 0.195 41.702 42.059 -0.919 0.000 1.026 125 L HN 0.286 nan 8.230 nan 0.000 0.469 126 Y N -1.442 118.791 120.300 -0.111 0.000 2.576 126 Y HA 0.187 4.737 4.550 -0.000 0.000 0.346 126 Y C 0.767 176.611 175.900 -0.095 0.000 1.018 126 Y CA -1.299 56.740 58.100 -0.101 0.000 1.050 126 Y CB 0.769 39.160 38.460 -0.114 0.000 1.280 126 Y HN -0.054 nan 8.280 nan 0.000 0.474 127 N N -1.297 117.454 118.700 0.085 0.000 2.280 127 N HA -0.018 4.722 4.740 0.000 0.000 0.192 127 N C 0.277 175.794 175.510 0.011 0.000 1.109 127 N CA 0.481 53.544 53.050 0.021 0.000 0.855 127 N CB 0.182 38.672 38.487 0.005 0.000 0.974 127 N HN 0.472 nan 8.380 nan 0.000 0.482 128 S N -0.263 115.447 115.700 0.018 0.000 2.556 128 S HA 0.157 4.627 4.470 0.000 0.000 0.216 128 S C 0.544 175.111 174.600 -0.055 0.000 0.970 128 S CA -0.289 57.892 58.200 -0.032 0.000 0.912 128 S CB -0.244 62.916 63.200 -0.066 0.000 0.790 128 S HN 0.281 nan 8.310 nan 0.000 0.504 129 V N -1.512 118.379 119.914 -0.037 0.000 3.130 129 V HA 0.692 4.812 4.120 0.000 0.000 0.310 129 V C -0.695 175.374 176.094 -0.041 0.000 1.158 129 V CA -1.509 60.755 62.300 -0.059 0.000 1.029 129 V CB 1.892 33.656 31.823 -0.099 0.000 1.057 129 V HN 0.285 nan 8.190 nan 0.000 0.436 130 R N 1.779 122.238 120.500 -0.070 0.000 2.604 130 R HA 0.697 5.037 4.340 0.000 0.000 0.287 130 R C -2.747 173.485 176.300 -0.113 0.000 0.970 130 R CA -1.816 54.235 56.100 -0.082 0.000 0.946 130 R CB 2.060 32.297 30.300 -0.106 0.000 1.127 130 R HN 0.640 nan 8.270 nan 0.000 0.473 131 P HA 0.079 nan 4.420 nan 0.000 0.272 131 P C -0.934 176.292 177.300 -0.123 0.000 1.240 131 P CA -0.127 62.954 63.100 -0.030 0.000 0.791 131 P CB 0.345 32.061 31.700 0.026 0.000 0.978 132 F N 0.118 120.019 119.950 -0.081 0.000 2.484 132 F HA 0.270 4.797 4.527 0.000 0.000 0.360 132 F C 1.829 177.604 175.800 -0.042 0.000 1.101 132 F CA 0.654 58.596 58.000 -0.097 0.000 1.251 132 F CB -0.013 38.911 39.000 -0.127 0.000 1.132 132 F HN 0.298 nan 8.300 nan 0.000 0.570 133 G N 2.788 111.650 108.800 0.103 0.000 3.639 133 G HA2 0.439 4.399 3.960 0.000 0.000 0.279 133 G HA3 0.439 4.399 3.960 0.000 0.000 0.279 133 G C -0.840 174.121 174.900 0.102 0.000 1.312 133 G CA -0.010 45.141 45.100 0.085 0.000 1.355 133 G HN 0.579 nan 8.290 nan 0.000 0.595 134 V N -3.980 116.009 119.914 0.125 0.000 3.012 134 V HA 0.802 4.922 4.120 0.000 0.000 0.307 134 V C -0.584 175.577 176.094 0.112 0.000 1.166 134 V CA -1.049 61.316 62.300 0.109 0.000 0.974 134 V CB 1.752 33.596 31.823 0.036 0.000 1.040 134 V HN -0.028 nan 8.190 nan 0.000 0.428 135 S N 1.511 117.293 115.700 0.138 0.000 2.451 135 S HA 0.809 5.279 4.470 0.000 0.000 0.301 135 S C -0.184 174.529 174.600 0.188 0.000 1.116 135 S CA -0.388 57.895 58.200 0.138 0.000 1.093 135 S CB 1.642 64.913 63.200 0.118 0.000 1.017 135 S HN 0.991 nan 8.310 nan 0.000 0.482 136 T N 3.398 118.077 114.554 0.209 0.000 2.824 136 T HA 0.546 4.896 4.350 0.000 0.000 0.282 136 T C -0.469 174.435 174.700 0.339 0.000 0.993 136 T CA -0.386 61.897 62.100 0.305 0.000 0.967 136 T CB 0.673 69.717 68.868 0.293 0.000 0.960 136 T HN 0.426 nan 8.240 nan 0.000 0.441 137 I N 4.855 125.599 120.570 0.289 0.000 2.378 137 I HA 0.633 4.803 4.170 0.000 0.000 0.291 137 I C -0.739 175.565 176.117 0.312 0.000 0.992 137 I CA -0.853 60.570 61.300 0.205 0.000 1.154 137 I CB 0.830 38.931 38.000 0.168 0.000 1.315 137 I HN 0.646 nan 8.210 nan 0.000 0.448 138 F N 3.702 123.815 119.950 0.273 0.000 2.686 138 F HA 0.987 5.514 4.527 -0.000 0.000 0.311 138 F C -0.223 175.824 175.800 0.412 0.000 1.128 138 F CA -0.743 57.345 58.000 0.147 0.000 0.946 138 F CB 1.574 40.623 39.000 0.083 0.000 1.336 138 F HN 0.577 nan 8.300 nan 0.000 0.457 139 G N -0.779 108.301 108.800 0.466 0.000 2.320 139 G HA2 0.667 4.627 3.960 0.000 0.000 0.296 139 G HA3 0.667 4.627 3.960 0.000 0.000 0.296 139 G C -1.128 173.985 174.900 0.356 0.000 1.306 139 G CA -0.046 45.336 45.100 0.470 0.000 0.836 139 G HN 1.957 nan 8.290 nan 0.000 0.517 140 G N -2.352 106.618 108.800 0.282 0.000 2.341 140 G HA2 0.611 4.571 3.960 0.000 0.000 0.299 140 G HA3 0.611 4.571 3.960 0.000 0.000 0.299 140 G C -1.937 173.089 174.900 0.210 0.000 1.274 140 G CA 0.283 45.492 45.100 0.181 0.000 0.853 140 G HN 1.461 nan 8.290 nan 0.000 0.493 141 V N 1.959 121.983 119.914 0.183 0.000 2.459 141 V HA 0.656 4.776 4.120 0.000 0.000 0.295 141 V C -0.601 175.630 176.094 0.228 0.000 1.029 141 V CA -0.233 62.176 62.300 0.182 0.000 0.874 141 V CB 1.312 33.189 31.823 0.090 0.000 0.985 141 V HN 1.070 nan 8.190 nan 0.000 0.438 142 D N 2.846 123.391 120.400 0.241 0.000 2.758 142 D HA 0.261 4.901 4.640 0.000 0.000 0.279 142 D C 0.986 177.370 176.300 0.140 0.000 1.111 142 D CA -0.859 53.255 54.000 0.190 0.000 1.109 142 D CB 0.830 41.734 40.800 0.174 0.000 1.428 142 D HN 0.187 nan 8.370 nan 0.000 0.586 143 K N -0.732 119.728 120.400 0.100 0.000 2.163 143 K HA -0.242 4.078 4.320 0.000 0.000 0.210 143 K C -0.366 176.288 176.600 0.089 0.000 1.048 143 K CA 1.925 58.258 56.287 0.076 0.000 0.928 143 K CB -0.597 31.943 32.500 0.066 0.000 0.716 143 K HN 0.619 nan 8.250 nan 0.000 0.459 144 N N -0.893 117.891 118.700 0.139 0.000 2.733 144 N HA 0.345 5.085 4.740 0.000 0.000 0.271 144 N C -0.300 175.285 175.510 0.125 0.000 1.720 144 N CA 0.054 53.177 53.050 0.122 0.000 0.803 144 N CB 1.352 39.906 38.487 0.112 0.000 1.208 144 N HN 0.313 nan 8.380 nan 0.000 0.498 145 G N -0.338 108.507 108.800 0.074 0.000 2.549 145 G HA2 0.375 4.335 3.960 0.000 0.000 0.404 145 G HA3 0.375 4.335 3.960 0.000 0.000 0.404 145 G C -1.192 173.672 174.900 -0.059 0.000 1.292 145 G CA -0.541 44.534 45.100 -0.041 0.000 0.935 145 G HN 0.819 nan 8.290 nan 0.000 0.512 146 A N -0.331 122.361 122.820 -0.214 0.000 2.320 146 A HA 0.931 5.251 4.320 0.000 0.000 0.334 146 A C -0.463 176.878 177.584 -0.404 0.000 1.147 146 A CA -0.106 51.855 52.037 -0.126 0.000 0.820 146 A CB 1.209 20.163 19.000 -0.077 0.000 1.218 146 A HN 1.484 nan 8.150 nan 0.000 0.482 147 H N -0.353 118.747 119.070 0.051 0.000 2.865 147 H HA 0.588 5.144 4.556 0.000 0.000 0.362 147 H C -1.282 174.040 175.328 -0.009 0.000 1.114 147 H CA -0.458 55.598 56.048 0.014 0.000 1.208 147 H CB 1.572 31.440 29.762 0.178 0.000 1.727 147 H HN 0.570 nan 8.280 nan 0.000 0.534 148 L N 3.134 124.305 121.223 -0.087 0.000 2.346 148 L HA 0.575 4.915 4.340 0.000 0.000 0.276 148 L C -1.720 174.965 176.870 -0.308 0.000 1.006 148 L CA -0.472 54.312 54.840 -0.094 0.000 0.817 148 L CB 0.670 42.680 42.059 -0.082 0.000 1.272 148 L HN 0.627 nan 8.230 nan 0.000 0.421 149 Y N 4.238 124.385 120.300 -0.254 0.000 2.581 149 Y HA 0.703 5.253 4.550 -0.000 0.000 0.345 149 Y C -0.442 175.173 175.900 -0.475 0.000 1.036 149 Y CA -0.672 57.200 58.100 -0.380 0.000 1.042 149 Y CB 2.325 40.224 38.460 -0.935 0.000 1.289 149 Y HN 0.584 nan 8.280 nan 0.000 0.471 150 M N 3.486 123.099 119.600 0.022 0.000 2.267 150 M HA 0.580 5.060 4.480 0.000 0.000 0.289 150 M C -2.404 174.057 176.300 0.269 0.000 1.043 150 M CA -0.917 54.385 55.300 0.003 0.000 0.928 150 M CB 1.591 33.990 32.600 -0.336 0.000 1.613 150 M HN 0.644 nan 8.290 nan 0.000 0.450 151 L N 4.779 126.186 121.223 0.306 0.000 2.333 151 L HA 0.603 4.943 4.340 0.000 0.000 0.280 151 L C -0.769 176.208 176.870 0.178 0.000 1.004 151 L CA -0.020 54.997 54.840 0.294 0.000 0.820 151 L CB 1.406 43.644 42.059 0.298 0.000 1.247 151 L HN 0.626 nan 8.230 nan 0.000 0.416 152 E N 5.021 125.310 120.200 0.147 0.000 2.314 152 E HA 0.331 4.681 4.350 0.000 0.000 0.262 152 E C -2.048 174.605 176.600 0.087 0.000 1.093 152 E CA -2.198 54.269 56.400 0.112 0.000 0.908 152 E CB 0.455 30.219 29.700 0.108 0.000 1.091 152 E HN 0.424 nan 8.360 nan 0.000 0.425 153 P HA -0.127 nan 4.420 nan 0.000 0.225 153 P C 1.184 178.533 177.300 0.082 0.000 1.148 153 P CA 1.362 64.524 63.100 0.104 0.000 0.779 153 P CB 0.203 31.966 31.700 0.104 0.000 0.780 154 S N -1.938 113.795 115.700 0.054 0.000 2.481 154 S HA 0.118 4.588 4.470 0.000 0.000 0.231 154 S C 1.786 176.397 174.600 0.019 0.000 0.996 154 S CA 0.916 59.132 58.200 0.026 0.000 0.942 154 S CB -1.154 62.054 63.200 0.014 0.000 0.768 154 S HN 0.269 nan 8.310 nan 0.000 0.520 155 G N 0.467 109.287 108.800 0.033 0.000 2.194 155 G HA2 -0.249 3.711 3.960 0.000 0.000 0.236 155 G HA3 -0.249 3.711 3.960 0.000 0.000 0.236 155 G C 0.173 175.078 174.900 0.009 0.000 0.987 155 G CA 0.219 45.337 45.100 0.030 0.000 0.635 155 G HN 0.913 nan 8.290 nan 0.000 0.520 156 S N 0.354 116.027 115.700 -0.046 0.000 2.576 156 S HA 0.675 5.145 4.470 0.000 0.000 0.276 156 S C -0.158 174.369 174.600 -0.121 0.000 1.339 156 S CA 0.625 58.700 58.200 -0.209 0.000 1.039 156 S CB 0.430 63.547 63.200 -0.138 0.000 0.902 156 S HN 1.719 nan 8.310 nan 0.000 0.516 157 Y N 0.623 120.674 120.300 -0.415 0.000 2.641 157 Y HA 0.747 5.297 4.550 -0.000 0.000 0.333 157 Y C -1.828 173.817 175.900 -0.424 0.000 1.174 157 Y CA -1.843 56.151 58.100 -0.177 0.000 1.057 157 Y CB 0.165 38.655 38.460 0.051 0.000 1.322 157 Y HN 0.699 nan 8.280 nan 0.000 0.457 158 W N 0.361 122.045 121.300 0.641 0.000 3.042 158 W HA 0.695 5.355 4.660 -0.000 0.000 0.342 158 W C -0.164 176.578 176.519 0.372 0.000 1.240 158 W CA -1.379 56.190 57.345 0.373 0.000 1.166 158 W CB 2.017 31.452 29.460 -0.042 0.000 1.469 158 W HN 0.945 nan 8.180 nan 0.000 0.579 159 G N 0.608 109.581 108.800 0.288 0.000 2.390 159 G HA2 0.532 4.492 3.960 0.000 0.000 0.270 159 G HA3 0.532 4.492 3.960 0.000 0.000 0.270 159 G C -1.947 172.862 174.900 -0.151 0.000 1.211 159 G CA 0.001 44.980 45.100 -0.201 0.000 0.842 159 G HN 0.327 nan 8.290 nan 0.000 0.519 160 Y N 0.056 120.244 120.300 -0.186 0.000 2.536 160 Y HA 0.377 4.927 4.550 0.000 0.000 0.347 160 Y C 1.291 177.124 175.900 -0.111 0.000 1.000 160 Y CA -0.981 57.063 58.100 -0.092 0.000 1.051 160 Y CB 2.767 41.201 38.460 -0.044 0.000 1.259 160 Y HN 0.521 nan 8.280 nan 0.000 0.468 161 K N 1.091 121.540 120.400 0.081 0.000 2.098 161 K HA 0.278 4.598 4.320 0.000 0.000 0.203 161 K C 0.464 177.081 176.600 0.028 0.000 1.051 161 K CA 0.831 57.127 56.287 0.014 0.000 0.957 161 K CB 0.319 32.817 32.500 -0.004 0.000 0.738 161 K HN 0.784 nan 8.250 nan 0.000 0.447 162 G N -0.297 108.557 108.800 0.090 0.000 2.718 162 G HA2 0.670 4.630 3.960 0.000 0.000 0.295 162 G HA3 0.670 4.630 3.960 0.000 0.000 0.295 162 G C -1.911 173.029 174.900 0.066 0.000 1.421 162 G CA -0.470 44.655 45.100 0.042 0.000 0.902 162 G HN 0.155 nan 8.290 nan 0.000 0.501 163 A N -0.463 122.328 122.820 -0.048 0.000 2.574 163 A HA 1.055 5.375 4.320 0.000 0.000 0.297 163 A C -0.519 177.005 177.584 -0.100 0.000 1.062 163 A CA 0.010 51.944 52.037 -0.172 0.000 0.686 163 A CB 1.659 20.358 19.000 -0.502 0.000 1.285 163 A HN 2.456 nan 8.150 nan 0.000 0.403 164 A N 0.236 123.007 122.820 -0.082 0.000 2.572 164 A HA 0.973 5.293 4.320 0.000 0.000 0.295 164 A C -0.488 177.090 177.584 -0.010 0.000 1.072 164 A CA 0.052 52.074 52.037 -0.025 0.000 0.691 164 A CB 1.644 20.643 19.000 -0.000 0.000 1.291 164 A HN 2.065 nan 8.150 nan 0.000 0.404 165 T N -0.690 113.874 114.554 0.016 0.000 2.821 165 T HA 0.786 5.136 4.350 0.000 0.000 0.306 165 T C 0.013 174.738 174.700 0.042 0.000 1.313 165 T CA 1.124 63.246 62.100 0.036 0.000 1.012 165 T CB 1.203 70.103 68.868 0.053 0.000 1.298 165 T HN 2.884 nan 8.240 nan 0.000 0.502 166 G N 2.413 111.242 108.800 0.048 0.000 2.549 166 G HA2 -0.060 3.900 3.960 0.000 0.000 0.404 166 G HA3 -0.060 3.900 3.960 0.000 0.000 0.404 166 G C 0.310 175.226 174.900 0.027 0.000 1.292 166 G CA 0.501 45.627 45.100 0.043 0.000 0.935 166 G HN 0.990 nan 8.290 nan 0.000 0.512 167 K N -0.249 120.162 120.400 0.018 0.000 2.032 167 K HA -0.068 4.252 4.320 0.000 0.000 0.218 167 K C 2.319 178.916 176.600 -0.005 0.000 1.054 167 K CA 3.008 59.297 56.287 0.003 0.000 0.941 167 K CB -0.872 31.622 32.500 -0.010 0.000 0.720 167 K HN 1.302 nan 8.250 nan 0.000 0.449 168 G N 0.016 108.809 108.800 -0.013 0.000 3.591 168 G HA2 -0.002 3.958 3.960 0.000 0.000 0.282 168 G HA3 -0.002 3.958 3.960 0.000 0.000 0.282 168 G C 0.788 175.688 174.900 -0.000 0.000 1.238 168 G CA -0.083 45.008 45.100 -0.015 0.000 0.993 168 G HN 0.379 nan 8.290 nan 0.000 0.542 169 R N -0.290 120.217 120.500 0.010 0.000 2.159 169 R HA -0.153 4.187 4.340 0.000 0.000 0.237 169 R C 1.632 177.945 176.300 0.020 0.000 1.131 169 R CA 1.516 57.627 56.100 0.018 0.000 0.982 169 R CB -0.182 30.135 30.300 0.027 0.000 0.868 169 R HN 0.353 nan 8.270 nan 0.000 0.453 170 Q N 1.179 120.989 119.800 0.018 0.000 2.049 170 Q HA 0.008 4.348 4.340 0.000 0.000 0.198 170 Q C 2.328 178.338 176.000 0.017 0.000 0.971 170 Q CA 2.109 57.923 55.803 0.019 0.000 0.833 170 Q CB -0.010 28.737 28.738 0.016 0.000 0.896 170 Q HN 0.349 nan 8.270 nan 0.000 0.434 171 S N 1.333 117.039 115.700 0.011 0.000 2.353 171 S HA -0.222 4.248 4.470 0.000 0.000 0.222 171 S C 2.130 176.742 174.600 0.019 0.000 1.035 171 S CA 1.092 59.300 58.200 0.013 0.000 1.025 171 S CB -0.780 62.424 63.200 0.007 0.000 0.902 171 S HN 0.502 nan 8.310 nan 0.000 0.440 172 A N 2.297 125.127 122.820 0.018 0.000 1.859 172 A HA -0.214 4.106 4.320 0.000 0.000 0.217 172 A C 2.108 179.707 177.584 0.025 0.000 1.198 172 A CA 1.927 53.977 52.037 0.022 0.000 0.629 172 A CB -0.708 18.302 19.000 0.016 0.000 0.830 172 A HN 0.482 nan 8.150 nan 0.000 0.446 173 K N -0.453 119.963 120.400 0.026 0.000 2.103 173 K HA -0.121 4.199 4.320 0.000 0.000 0.207 173 K C 2.291 178.910 176.600 0.030 0.000 1.048 173 K CA 1.139 57.447 56.287 0.034 0.000 0.930 173 K CB -0.368 32.157 32.500 0.042 0.000 0.716 173 K HN 0.490 nan 8.250 nan 0.000 0.444 174 A N 1.790 124.626 122.820 0.026 0.000 1.858 174 A HA -0.206 4.114 4.320 0.000 0.000 0.216 174 A C 1.993 179.591 177.584 0.023 0.000 1.190 174 A CA 1.518 53.568 52.037 0.022 0.000 0.617 174 A CB -0.337 18.675 19.000 0.019 0.000 0.827 174 A HN 0.165 nan 8.150 nan 0.000 0.443 175 E N -0.051 120.164 120.200 0.026 0.000 2.058 175 E HA -0.167 4.183 4.350 0.000 0.000 0.194 175 E C 2.053 178.670 176.600 0.029 0.000 0.997 175 E CA 0.868 57.287 56.400 0.030 0.000 0.801 175 E CB -0.541 29.183 29.700 0.039 0.000 0.746 175 E HN 0.417 nan 8.360 nan 0.000 0.450 176 L N 1.514 122.754 121.223 0.027 0.000 2.042 176 L HA -0.186 4.154 4.340 0.000 0.000 0.210 176 L C 2.204 179.087 176.870 0.022 0.000 1.076 176 L CA 1.621 56.476 54.840 0.024 0.000 0.749 176 L CB -1.284 40.792 42.059 0.028 0.000 0.893 176 L HN 0.222 nan 8.230 nan 0.000 0.432 177 E N -0.389 119.825 120.200 0.023 0.000 2.110 177 E HA -0.230 4.120 4.350 0.000 0.000 0.193 177 E C 2.135 178.742 176.600 0.012 0.000 0.988 177 E CA 1.030 57.440 56.400 0.017 0.000 0.804 177 E CB -0.015 29.695 29.700 0.017 0.000 0.745 177 E HN 0.509 nan 8.360 nan 0.000 0.458 178 K N 0.748 121.157 120.400 0.015 0.000 2.009 178 K HA -0.140 4.180 4.320 0.000 0.000 0.210 178 K C 2.296 178.904 176.600 0.013 0.000 1.049 178 K CA 1.086 57.382 56.287 0.014 0.000 0.929 178 K CB -0.263 32.248 32.500 0.018 0.000 0.714 178 K HN 0.075 nan 8.250 nan 0.000 0.440 179 L N 1.236 122.469 121.223 0.016 0.000 2.013 179 L HA -0.180 4.160 4.340 0.000 0.000 0.212 179 L C 1.414 178.287 176.870 0.004 0.000 1.073 179 L CA 0.786 55.634 54.840 0.013 0.000 0.753 179 L CB -0.646 41.421 42.059 0.013 0.000 0.890 179 L HN -0.014 nan 8.230 nan 0.000 0.432 185 S N 0.247 115.937 115.700 -0.017 0.000 2.664 185 S HA 0.818 5.288 4.470 0.000 0.000 0.304 185 S C 0.937 175.553 174.600 0.027 0.000 1.099 185 S CA -0.046 58.154 58.200 -0.000 0.000 1.003 185 S CB 1.622 64.823 63.200 0.001 0.000 1.092 185 S HN 1.242 nan 8.310 nan 0.000 0.525 186 A N 1.836 124.701 122.820 0.074 0.000 1.873 186 A HA -0.124 4.196 4.320 0.000 0.000 0.218 186 A C 2.277 180.002 177.584 0.235 0.000 1.193 186 A CA 1.843 54.002 52.037 0.204 0.000 0.629 186 A CB -0.982 18.159 19.000 0.236 0.000 0.826 186 A HN 0.810 nan 8.150 nan 0.000 0.447 187 R N -0.390 120.219 120.500 0.182 0.000 2.083 187 R HA -0.085 4.255 4.340 0.000 0.000 0.237 187 R C 2.220 178.463 176.300 -0.095 0.000 1.137 187 R CA 1.599 57.725 56.100 0.044 0.000 0.951 187 R CB -0.389 29.931 30.300 0.033 0.000 0.851 187 R HN 0.565 nan 8.270 nan 0.000 0.434 188 E N -0.181 119.970 120.200 -0.082 0.000 2.051 188 E HA -0.114 4.236 4.350 0.000 0.000 0.192 188 E C 1.914 178.418 176.600 -0.160 0.000 0.991 188 E CA 1.487 57.798 56.400 -0.149 0.000 0.799 188 E CB -0.363 29.281 29.700 -0.094 0.000 0.748 188 E HN 0.343 nan 8.360 nan 0.000 0.449 189 A N 0.896 123.664 122.820 -0.087 0.000 1.940 189 A HA -0.167 4.153 4.320 0.000 0.000 0.219 189 A C 2.616 180.132 177.584 -0.113 0.000 1.176 189 A CA 1.651 53.641 52.037 -0.077 0.000 0.631 189 A CB -0.740 18.236 19.000 -0.040 0.000 0.814 189 A HN 0.149 nan 8.150 nan 0.000 0.446 190 V N 0.180 120.001 119.914 -0.154 0.000 2.287 190 V HA -0.332 3.788 4.120 0.000 0.000 0.248 190 V C 2.470 178.442 176.094 -0.203 0.000 1.053 190 V CA 2.531 64.691 62.300 -0.232 0.000 1.027 190 V CB -0.755 30.811 31.823 -0.428 0.000 0.646 190 V HN 0.597 nan 8.190 nan 0.000 0.447 191 K N -0.516 119.717 120.400 -0.278 0.000 1.984 191 K HA -0.224 4.096 4.320 0.000 0.000 0.209 191 K C 2.323 178.828 176.600 -0.159 0.000 1.046 191 K CA 1.492 57.563 56.287 -0.361 0.000 0.934 191 K CB -0.356 31.575 32.500 -0.948 0.000 0.717 191 K HN 0.227 nan 8.250 nan 0.000 0.438 192 Q N 0.795 120.496 119.800 -0.165 0.000 2.133 192 Q HA -0.200 4.140 4.340 0.000 0.000 0.208 192 Q C 1.956 177.989 176.000 0.055 0.000 0.991 192 Q CA 2.169 57.983 55.803 0.018 0.000 0.867 192 Q CB -0.495 28.233 28.738 -0.017 0.000 0.911 192 Q HN 0.401 nan 8.270 nan 0.000 0.417 193 A N -0.125 122.697 122.820 0.004 0.000 1.858 193 A HA -0.110 4.210 4.320 0.000 0.000 0.216 193 A C 2.264 179.904 177.584 0.093 0.000 1.190 193 A CA 2.092 54.144 52.037 0.025 0.000 0.617 193 A CB -1.226 17.762 19.000 -0.020 0.000 0.827 193 A HN 0.463 nan 8.150 nan 0.000 0.443 194 A N -0.175 122.709 122.820 0.106 0.000 1.917 194 A HA -0.236 4.084 4.320 0.000 0.000 0.219 194 A C 2.147 179.928 177.584 0.328 0.000 1.182 194 A CA 2.282 54.449 52.037 0.218 0.000 0.633 194 A CB -0.522 18.575 19.000 0.161 0.000 0.819 194 A HN 0.613 nan 8.150 nan 0.000 0.448 195 K N -0.137 120.413 120.400 0.251 0.000 1.985 195 K HA -0.106 4.214 4.320 0.000 0.000 0.210 195 K C 1.839 178.575 176.600 0.226 0.000 1.047 195 K CA 1.739 58.165 56.287 0.232 0.000 0.932 195 K CB -0.385 32.250 32.500 0.225 0.000 0.716 195 K HN 0.469 nan 8.250 nan 0.000 0.439 196 I N 0.984 121.650 120.570 0.160 0.000 2.300 196 I HA -0.294 3.876 4.170 0.000 0.000 0.252 196 I C 2.238 178.417 176.117 0.103 0.000 1.119 196 I CA 1.246 62.613 61.300 0.110 0.000 1.384 196 I CB -0.449 37.594 38.000 0.072 0.000 1.062 196 I HN 0.251 nan 8.210 nan 0.000 0.426 197 I N -0.515 120.135 120.570 0.133 0.000 2.333 197 I HA -0.249 3.921 4.170 0.000 0.000 0.246 197 I C 2.406 178.515 176.117 -0.013 0.000 1.106 197 I CA 1.231 62.555 61.300 0.040 0.000 1.411 197 I CB -0.347 37.685 38.000 0.054 0.000 1.082 197 I HN 0.007 nan 8.210 nan 0.000 0.420 198 Y N 0.194 120.546 120.300 0.087 0.000 2.181 198 Y HA -0.153 4.397 4.550 0.000 0.000 0.288 198 Y C 1.395 177.353 175.900 0.097 0.000 1.146 198 Y CA 0.729 58.927 58.100 0.163 0.000 1.164 198 Y CB -0.414 38.167 38.460 0.202 0.000 0.982 198 Y HN -0.002 nan 8.280 nan 0.000 0.515 202 H N 0.350 119.293 119.070 -0.212 0.000 2.551 202 H HA 0.257 4.813 4.556 0.000 0.000 0.266 202 H C 1.486 176.712 175.328 -0.171 0.000 0.964 202 H CA 1.695 57.539 56.048 -0.340 0.000 1.180 202 H CB 0.278 29.619 29.762 -0.702 0.000 1.408 202 H HN 0.371 nan 8.280 nan 0.000 0.563 203 E N 0.571 120.652 120.200 -0.198 0.000 2.160 203 E HA -0.130 4.220 4.350 0.000 0.000 0.195 203 E C 0.742 177.221 176.600 -0.201 0.000 0.991 203 E CA 1.363 57.652 56.400 -0.185 0.000 0.810 203 E CB -0.192 29.469 29.700 -0.065 0.000 0.742 203 E HN 0.613 nan 8.360 nan 0.000 0.466 204 D N -0.910 119.389 120.400 -0.169 0.000 2.348 204 D HA 0.014 4.654 4.640 0.000 0.000 0.248 204 D C 0.175 176.383 176.300 -0.154 0.000 1.142 204 D CA 0.415 54.342 54.000 -0.122 0.000 0.904 204 D CB -0.148 40.606 40.800 -0.076 0.000 0.901 204 D HN 0.161 nan 8.370 nan 0.000 0.523 205 N N -0.083 118.450 118.700 -0.280 0.000 2.194 205 N HA -0.056 4.684 4.740 0.000 0.000 0.233 205 N C -0.837 174.403 175.510 -0.451 0.000 1.392 205 N CA -0.256 52.631 53.050 -0.271 0.000 0.790 205 N CB 0.329 38.703 38.487 -0.189 0.000 1.291 205 N HN -0.037 nan 8.380 nan 0.000 0.518 206 K N 0.985 121.116 120.400 -0.449 0.000 2.161 206 K HA -0.023 4.297 4.320 0.000 0.000 0.260 206 K C -0.967 175.578 176.600 -0.091 0.000 1.158 206 K CA 0.386 56.474 56.287 -0.333 0.000 1.172 206 K CB -0.027 32.374 32.500 -0.164 0.000 0.917 206 K HN 0.045 nan 8.250 nan 0.000 0.410 207 D N 3.185 123.699 120.400 0.190 0.000 2.269 207 D HA 0.499 5.139 4.640 0.000 0.000 0.244 207 D C -0.750 175.646 176.300 0.160 0.000 0.992 207 D CA -0.756 53.345 54.000 0.170 0.000 0.894 207 D CB 0.865 41.696 40.800 0.052 0.000 1.248 207 D HN 0.440 nan 8.370 nan 0.000 0.468 208 F N -0.430 119.400 119.950 -0.200 0.000 2.691 208 F HA 0.688 5.215 4.527 -0.000 0.000 0.334 208 F C -0.792 174.887 175.800 -0.202 0.000 1.107 208 F CA -1.008 56.845 58.000 -0.244 0.000 0.991 208 F CB 1.357 40.076 39.000 -0.469 0.000 1.400 208 F HN 0.185 nan 8.300 nan 0.000 0.503 209 E N 1.562 121.715 120.200 -0.078 0.000 2.234 209 E HA 0.454 4.804 4.350 0.000 0.000 0.266 209 E C -2.019 174.596 176.600 0.025 0.000 0.877 209 E CA -1.066 55.240 56.400 -0.157 0.000 0.758 209 E CB 2.410 32.075 29.700 -0.057 0.000 1.170 209 E HN 0.765 nan 8.360 nan 0.000 0.415 210 L N 3.251 124.454 121.223 -0.033 0.000 2.375 210 L HA 0.441 4.781 4.340 0.000 0.000 0.271 210 L C -0.777 176.148 176.870 0.091 0.000 1.107 210 L CA 0.234 55.141 54.840 0.112 0.000 0.806 210 L CB 1.258 43.409 42.059 0.152 0.000 1.146 210 L HN 0.656 nan 8.230 nan 0.000 0.447 211 E N 4.536 124.805 120.200 0.115 0.000 2.287 211 E HA 0.491 4.841 4.350 0.000 0.000 0.274 211 E C -1.624 175.052 176.600 0.127 0.000 0.896 211 E CA -0.436 56.040 56.400 0.126 0.000 0.788 211 E CB 1.289 31.073 29.700 0.140 0.000 1.244 211 E HN 0.562 nan 8.360 nan 0.000 0.408 212 I N 1.864 122.500 120.570 0.109 0.000 2.892 212 I HA 0.557 4.727 4.170 0.000 0.000 0.306 212 I C -0.237 175.900 176.117 0.034 0.000 1.078 212 I CA -0.922 60.407 61.300 0.048 0.000 1.032 212 I CB 2.029 39.994 38.000 -0.059 0.000 1.229 212 I HN 0.539 nan 8.210 nan 0.000 0.435 213 S N 2.983 118.685 115.700 0.003 0.000 2.565 213 S HA 0.808 5.278 4.470 0.000 0.000 0.269 213 S C -1.931 172.763 174.600 0.157 0.000 1.153 213 S CA -0.689 57.456 58.200 -0.092 0.000 0.835 213 S CB 2.667 65.624 63.200 -0.405 0.000 1.122 213 S HN 0.816 nan 8.310 nan 0.000 0.462 214 W N -0.480 120.685 121.300 -0.225 0.000 3.005 214 W HA 0.785 5.445 4.660 0.000 0.000 0.343 214 W C -1.912 174.551 176.519 -0.093 0.000 1.243 214 W CA -2.121 55.169 57.345 -0.093 0.000 1.186 214 W CB 0.634 30.033 29.460 -0.101 0.000 1.453 214 W HN 1.179 nan 8.180 nan 0.000 0.575 215 C N 2.937 122.251 119.300 0.023 0.000 2.679 215 C HA 0.709 5.169 4.460 0.000 0.000 0.354 215 C C -0.945 173.945 174.990 -0.166 0.000 1.067 215 C CA 0.011 58.968 59.018 -0.101 0.000 1.317 215 C CB 0.047 27.857 27.740 0.117 0.000 1.843 215 C HN 0.711 nan 8.230 nan 0.000 0.459 216 S N 4.173 119.658 115.700 -0.358 0.000 2.532 216 S HA 0.471 4.941 4.470 0.000 0.000 0.299 216 S C 0.575 175.038 174.600 -0.228 0.000 1.105 216 S CA -0.623 57.407 58.200 -0.284 0.000 1.018 216 S CB 1.315 64.274 63.200 -0.402 0.000 1.021 216 S HN 0.923 nan 8.310 nan 0.000 0.483 217 L N 5.214 126.359 121.223 -0.130 0.000 2.081 217 L HA 0.007 4.347 4.340 0.000 0.000 0.212 217 L C 1.806 178.611 176.870 -0.108 0.000 1.080 217 L CA 2.585 57.370 54.840 -0.093 0.000 0.754 217 L CB -0.698 41.328 42.059 -0.054 0.000 0.893 217 L HN 0.806 nan 8.230 nan 0.000 0.433 218 S N -1.783 113.841 115.700 -0.126 0.000 2.582 218 S HA 0.466 4.936 4.470 0.000 0.000 0.249 218 S C 0.993 175.497 174.600 -0.160 0.000 1.072 218 S CA -0.095 58.038 58.200 -0.112 0.000 1.115 218 S CB -0.209 62.945 63.200 -0.076 0.000 0.790 218 S HN 0.423 nan 8.310 nan 0.000 0.459 219 G N 0.693 109.437 108.800 -0.093 0.000 3.815 219 G HA2 0.382 4.342 3.960 0.000 0.000 0.265 219 G HA3 0.382 4.342 3.960 0.000 0.000 0.265 219 G C -0.126 174.780 174.900 0.009 0.000 1.026 219 G CA -0.350 44.730 45.100 -0.033 0.000 0.868 219 G HN 0.473 nan 8.290 nan 0.000 0.476 220 L N 1.091 122.298 121.223 -0.027 0.000 2.331 220 L HA 0.464 4.804 4.340 0.000 0.000 0.275 220 L C -0.024 176.855 176.870 0.015 0.000 1.022 220 L CA -1.305 53.551 54.840 0.027 0.000 0.812 220 L CB 1.770 43.839 42.059 0.016 0.000 1.257 220 L HN 0.133 nan 8.230 nan 0.000 0.435 221 H N 3.978 123.038 119.070 -0.017 0.000 2.722 221 H HA 0.345 4.901 4.556 0.000 0.000 0.328 221 H C -1.276 174.046 175.328 -0.010 0.000 1.067 221 H CA 0.144 56.173 56.048 -0.032 0.000 1.447 221 H CB 0.840 30.559 29.762 -0.071 0.000 1.469 221 H HN 0.574 nan 8.280 nan 0.000 0.544 222 K N 4.354 124.479 120.400 -0.457 0.000 2.508 222 K HA 0.244 4.564 4.320 0.000 0.000 0.260 222 K C -1.193 175.289 176.600 -0.197 0.000 0.949 222 K CA -0.781 55.417 56.287 -0.148 0.000 0.834 222 K CB 1.869 34.402 32.500 0.055 0.000 1.365 222 K HN 0.230 nan 8.250 nan 0.000 0.437 223 F N 1.015 120.975 119.950 0.016 0.000 2.384 223 F HA 0.195 4.722 4.527 -0.000 0.000 0.338 223 F C 0.488 176.317 175.800 0.047 0.000 1.103 223 F CA -0.729 57.294 58.000 0.037 0.000 1.157 223 F CB 1.064 40.096 39.000 0.053 0.000 1.167 223 F HN 0.038 nan 8.300 nan 0.000 0.529 224 V N 4.302 124.274 119.914 0.096 0.000 2.470 224 V HA 0.227 4.347 4.120 0.000 0.000 0.276 224 V C -0.072 176.038 176.094 0.027 0.000 1.040 224 V CA -0.347 61.907 62.300 -0.075 0.000 1.008 224 V CB 0.277 31.913 31.823 -0.312 0.000 0.990 224 V HN 0.704 nan 8.190 nan 0.000 0.477 225 K N 2.743 123.161 120.400 0.030 0.000 2.409 225 K HA 0.797 5.117 4.320 0.000 0.000 0.252 225 K C 0.861 177.464 176.600 0.006 0.000 1.036 225 K CA -0.204 56.101 56.287 0.030 0.000 0.871 225 K CB 1.589 34.121 32.500 0.053 0.000 1.374 225 K HN 0.765 nan 8.250 nan 0.000 0.459 226 G N 1.306 110.108 108.800 0.004 0.000 2.632 226 G HA2 -0.397 3.563 3.960 0.000 0.000 0.322 226 G HA3 -0.397 3.563 3.960 0.000 0.000 0.322 226 G C 0.446 175.339 174.900 -0.012 0.000 1.326 226 G CA 0.989 46.088 45.100 -0.001 0.000 0.986 226 G HN 0.754 nan 8.290 nan 0.000 0.541 227 D N -0.296 120.099 120.400 -0.009 0.000 2.154 227 D HA -0.125 4.515 4.640 0.000 0.000 0.190 227 D C 2.486 178.767 176.300 -0.033 0.000 1.003 227 D CA 1.719 55.710 54.000 -0.015 0.000 0.849 227 D CB -0.417 40.380 40.800 -0.006 0.000 0.942 227 D HN 0.346 nan 8.370 nan 0.000 0.446 228 L N 0.252 121.448 121.223 -0.046 0.000 2.127 228 L HA -0.104 4.236 4.340 0.000 0.000 0.211 228 L C 2.039 178.836 176.870 -0.121 0.000 1.089 228 L CA 1.193 55.975 54.840 -0.097 0.000 0.757 228 L CB -0.542 41.438 42.059 -0.133 0.000 0.899 228 L HN 0.047 nan 8.230 nan 0.000 0.434 229 L N -0.914 120.258 121.223 -0.086 0.000 2.023 229 L HA -0.161 4.179 4.340 0.000 0.000 0.205 229 L C 2.523 179.370 176.870 -0.040 0.000 1.073 229 L CA 1.832 56.631 54.840 -0.068 0.000 0.745 229 L CB -0.876 41.162 42.059 -0.034 0.000 0.900 229 L HN 0.356 nan 8.230 nan 0.000 0.435 230 Q N 0.194 119.976 119.800 -0.029 0.000 2.096 230 Q HA -0.288 4.052 4.340 0.000 0.000 0.204 230 Q C 2.215 178.203 176.000 -0.019 0.000 0.982 230 Q CA 2.243 58.035 55.803 -0.019 0.000 0.850 230 Q CB -0.384 28.344 28.738 -0.016 0.000 0.901 230 Q HN 0.700 nan 8.270 nan 0.000 0.422 231 E N -1.213 118.970 120.200 -0.028 0.000 2.160 231 E HA -0.209 4.141 4.350 0.000 0.000 0.195 231 E C 1.513 178.108 176.600 -0.009 0.000 0.991 231 E CA 1.161 57.548 56.400 -0.021 0.000 0.810 231 E CB -0.185 29.491 29.700 -0.040 0.000 0.742 231 E HN 0.429 nan 8.360 nan 0.000 0.466 232 A N 0.921 123.717 122.820 -0.039 0.000 1.975 232 A HA 0.025 4.345 4.320 0.000 0.000 0.215 232 A C 2.143 179.744 177.584 0.028 0.000 1.170 232 A CA 0.450 52.472 52.037 -0.025 0.000 0.656 232 A CB -0.264 18.684 19.000 -0.088 0.000 0.821 232 A HN 0.303 nan 8.150 nan 0.000 0.449 233 I N 0.353 120.926 120.570 0.005 0.000 2.226 233 I HA -0.227 3.943 4.170 0.000 0.000 0.245 233 I C 1.682 177.717 176.117 -0.136 0.000 1.100 233 I CA 1.629 62.916 61.300 -0.022 0.000 1.374 233 I CB -0.683 37.328 38.000 0.019 0.000 1.057 233 I HN 0.319 nan 8.210 nan 0.000 0.413 234 D N 0.748 121.112 120.400 -0.059 0.000 2.084 234 D HA -0.214 4.426 4.640 0.000 0.000 0.196 234 D C 1.985 178.245 176.300 -0.066 0.000 0.985 234 D CA 1.100 55.059 54.000 -0.069 0.000 0.826 234 D CB -0.595 40.191 40.800 -0.022 0.000 0.978 234 D HN 0.243 nan 8.370 nan 0.000 0.456 235 F N 1.648 121.518 119.950 -0.133 0.000 2.225 235 F HA -0.266 4.261 4.527 0.000 0.000 0.302 235 F C 2.002 177.710 175.800 -0.154 0.000 1.068 235 F CA 1.472 59.403 58.000 -0.116 0.000 1.327 235 F CB 0.118 39.064 39.000 -0.090 0.000 1.043 235 F HN -0.071 nan 8.300 nan 0.000 0.506 236 A N -0.422 122.308 122.820 -0.150 0.000 1.862 236 A HA -0.082 4.238 4.320 0.000 0.000 0.211 236 A C 2.086 179.389 177.584 -0.468 0.000 1.220 236 A CA 0.832 52.657 52.037 -0.353 0.000 0.616 236 A CB -0.834 17.806 19.000 -0.599 0.000 0.878 236 A HN 0.342 nan 8.150 nan 0.000 0.453 237 Q N -0.011 119.453 119.800 -0.561 0.000 2.268 237 Q HA -0.244 4.096 4.340 0.000 0.000 0.210 237 Q C 1.952 177.834 176.000 -0.196 0.000 0.988 237 Q CA 2.056 57.660 55.803 -0.331 0.000 0.883 237 Q CB -0.274 28.332 28.738 -0.220 0.000 0.911 237 Q HN 0.785 nan 8.270 nan 0.000 0.430 238 K N 0.610 120.875 120.400 -0.225 0.000 2.044 238 K HA -0.076 4.244 4.320 0.000 0.000 0.204 238 K C 1.195 177.668 176.600 -0.211 0.000 1.049 238 K CA 0.886 57.055 56.287 -0.196 0.000 0.945 238 K CB 0.162 32.533 32.500 -0.215 0.000 0.724 238 K HN 0.110 nan 8.250 nan 0.000 0.440 239 E N 0.435 120.457 120.200 -0.298 0.000 2.494 239 E HA -0.047 4.303 4.350 0.000 0.000 0.193 239 E C 1.187 177.707 176.600 -0.132 0.000 1.074 239 E CA 0.013 56.263 56.400 -0.249 0.000 0.867 239 E CB 0.172 29.650 29.700 -0.369 0.000 0.924 239 E HN 0.331 nan 8.360 nan 0.000 0.502 240 I N 0.469 120.980 120.570 -0.098 0.000 3.793 240 I HA 0.011 4.181 4.170 0.000 0.000 0.315 240 I C -0.098 176.016 176.117 -0.005 0.000 1.275 240 I CA 0.269 61.563 61.300 -0.011 0.000 1.214 240 I CB 0.273 38.306 38.000 0.055 0.000 1.018 240 I HN -0.073 nan 8.210 nan 0.000 0.439 241 N N 0.000 118.678 118.700 -0.037 0.000 1.763 241 N HA 0.000 4.740 4.740 0.000 0.000 0.220 241 N CA 0.000 53.035 53.050 -0.026 0.000 0.885 241 N CB 0.000 38.474 38.487 -0.022 0.000 1.341 241 N HN 0.000 nan 8.380 nan 0.000 0.667