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 3nzw_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 0.000 174.995 174.900 0.159 0.000 0.946 5 G CA 0.000 45.170 45.100 0.116 0.000 0.502 6 T N -4.100 110.439 114.554 -0.025 0.000 2.696 6 T HA 0.653 5.003 4.350 0.000 0.000 0.291 6 T C 0.988 175.545 174.700 -0.238 0.000 1.095 6 T CA 0.506 62.584 62.100 -0.036 0.000 1.026 6 T CB 1.421 70.276 68.868 -0.023 0.000 1.390 6 T HN 2.602 nan 8.240 nan 0.000 0.513 7 G N -0.577 108.129 108.800 -0.157 0.000 2.175 7 G HA2 -0.271 3.689 3.960 0.000 0.000 0.244 7 G HA3 -0.271 3.689 3.960 0.000 0.000 0.244 7 G C 0.442 175.224 174.900 -0.197 0.000 0.982 7 G CA 0.401 45.394 45.100 -0.179 0.000 0.641 7 G HN 0.790 nan 8.290 nan 0.000 0.527 8 Y N 1.543 121.774 120.300 -0.115 0.000 2.639 8 Y HA 0.066 4.616 4.550 0.000 0.000 0.297 8 Y C 2.253 178.089 175.900 -0.108 0.000 1.151 8 Y CA 1.421 59.467 58.100 -0.090 0.000 1.335 8 Y CB 0.205 38.619 38.460 -0.076 0.000 0.994 8 Y HN 0.508 nan 8.280 nan 0.000 0.548 9 D N -1.046 119.326 120.400 -0.047 0.000 2.368 9 D HA 0.027 4.667 4.640 0.000 0.000 0.218 9 D C 1.006 177.311 176.300 0.008 0.000 1.112 9 D CA 0.255 54.218 54.000 -0.061 0.000 0.834 9 D CB -0.439 40.277 40.800 -0.141 0.000 0.953 9 D HN 0.364 nan 8.370 nan 0.000 0.505 10 L N -0.712 120.511 121.223 -0.000 0.000 2.513 10 L HA 0.193 4.533 4.340 0.000 0.000 0.222 10 L C 0.899 177.770 176.870 0.001 0.000 1.096 10 L CA 0.079 54.926 54.840 0.011 0.000 0.857 10 L CB 0.313 42.364 42.059 -0.013 0.000 1.026 10 L HN -0.101 nan 8.230 nan 0.000 0.469 11 S N -0.487 115.208 115.700 -0.009 0.000 2.532 11 S HA 0.245 4.715 4.470 0.000 0.000 0.299 11 S C 0.668 175.252 174.600 -0.027 0.000 1.105 11 S CA -0.695 57.496 58.200 -0.015 0.000 1.018 11 S CB 1.316 64.505 63.200 -0.018 0.000 1.021 11 S HN 0.099 nan 8.310 nan 0.000 0.483 12 N N 2.842 121.521 118.700 -0.035 0.000 2.021 12 N HA -0.150 4.590 4.740 0.000 0.000 0.198 12 N C 1.498 176.945 175.510 -0.105 0.000 1.041 12 N CA 2.470 55.484 53.050 -0.059 0.000 0.862 12 N CB -0.427 38.031 38.487 -0.047 0.000 1.048 12 N HN 0.661 nan 8.380 nan 0.000 0.427 13 S N -0.365 115.265 115.700 -0.116 0.000 2.701 13 S HA 0.170 4.640 4.470 0.000 0.000 0.220 13 S C 0.522 174.966 174.600 -0.261 0.000 0.954 13 S CA -0.542 57.531 58.200 -0.212 0.000 0.936 13 S CB -0.350 62.726 63.200 -0.207 0.000 0.777 13 S HN 0.040 nan 8.310 nan 0.000 0.518 14 V N 2.676 122.505 119.914 -0.143 0.000 2.530 14 V HA 0.313 4.433 4.120 0.000 0.000 0.282 14 V C -0.127 175.941 176.094 -0.043 0.000 1.048 14 V CA -0.507 61.764 62.300 -0.048 0.000 0.997 14 V CB -0.260 31.610 31.823 0.078 0.000 0.987 14 V HN 0.378 nan 8.190 nan 0.000 0.477 15 F N 3.425 123.426 119.950 0.086 0.000 2.420 15 F HA 0.368 4.895 4.527 -0.000 0.000 0.352 15 F C 1.092 176.912 175.800 0.033 0.000 1.108 15 F CA -0.126 57.904 58.000 0.049 0.000 1.162 15 F CB 1.275 40.283 39.000 0.012 0.000 1.118 15 F HN 0.625 nan 8.300 nan 0.000 0.510 16 S N 3.327 119.152 115.700 0.207 0.000 2.624 16 S HA 0.314 4.784 4.470 0.000 0.000 0.263 16 S C -2.070 172.380 174.600 -0.250 0.000 1.287 16 S CA -1.248 56.873 58.200 -0.132 0.000 0.990 16 S CB 0.951 64.305 63.200 0.257 0.000 0.950 16 S HN 0.391 nan 8.310 nan 0.000 0.561 17 P HA 0.123 nan 4.420 nan 0.000 0.247 17 P C 0.142 177.371 177.300 -0.117 0.000 1.215 17 P CA 0.936 63.867 63.100 -0.282 0.000 0.752 17 P CB -0.617 30.913 31.700 -0.284 0.000 0.927 18 G N -1.597 107.191 108.800 -0.020 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 0.916 175.804 174.900 -0.021 0.000 1.432 18 G CA -0.099 44.987 45.100 -0.024 0.000 0.978 18 G HN 0.112 nan 8.290 nan 0.000 0.513 19 G N 1.683 110.479 108.800 -0.007 0.000 2.418 19 G HA2 -0.417 3.543 3.960 0.000 0.000 0.259 19 G HA3 -0.417 3.543 3.960 0.000 0.000 0.259 19 G C 1.148 176.160 174.900 0.186 0.000 0.989 19 G CA 1.926 47.036 45.100 0.016 0.000 0.646 19 G HN 1.455 nan 8.290 nan 0.000 0.570 20 K N -3.181 117.272 120.400 0.089 0.000 8.078 20 K HA -0.249 4.071 4.320 0.000 0.000 0.206 20 K C 0.928 177.690 176.600 0.269 0.000 1.559 20 K CA 0.822 57.195 56.287 0.143 0.000 0.961 20 K CB -1.571 31.002 32.500 0.122 0.000 0.399 20 K HN 0.560 nan 8.250 nan 0.000 0.476 21 N N 0.402 119.000 118.700 -0.170 0.000 2.339 21 N HA -0.263 4.477 4.740 0.000 0.000 0.233 21 N C 0.822 176.289 175.510 -0.071 0.000 1.347 21 N CA 1.601 54.593 53.050 -0.097 0.000 0.817 21 N CB -0.533 37.914 38.487 -0.067 0.000 1.269 21 N HN 0.347 nan 8.380 nan 0.000 0.608 22 F N -0.021 119.806 119.950 -0.205 0.000 2.184 22 F HA -0.276 4.251 4.527 0.000 0.000 0.301 22 F C 2.492 177.875 175.800 -0.696 0.000 1.076 22 F CA 1.363 59.108 58.000 -0.424 0.000 1.295 22 F CB -0.111 38.623 39.000 -0.444 0.000 1.026 22 F HN 0.250 nan 8.300 nan 0.000 0.494 23 Q N -0.160 119.468 119.800 -0.286 0.000 2.167 23 Q HA -0.129 4.211 4.340 0.000 0.000 0.202 23 Q C 2.602 178.536 176.000 -0.109 0.000 0.970 23 Q CA 1.193 56.861 55.803 -0.225 0.000 0.855 23 Q CB -0.694 27.988 28.738 -0.093 0.000 0.911 23 Q HN 0.326 nan 8.270 nan 0.000 0.438 24 V N 1.140 120.991 119.914 -0.104 0.000 2.358 24 V HA -0.221 3.899 4.120 0.000 0.000 0.246 24 V C 2.076 178.161 176.094 -0.014 0.000 1.047 24 V CA 1.651 63.926 62.300 -0.042 0.000 1.035 24 V CB -0.401 31.390 31.823 -0.053 0.000 0.658 24 V HN 0.372 nan 8.190 nan 0.000 0.452 25 E N -0.743 119.412 120.200 -0.075 0.000 2.110 25 E HA -0.208 4.142 4.350 0.000 0.000 0.193 25 E C 2.170 178.899 176.600 0.215 0.000 0.988 25 E CA 1.372 57.774 56.400 0.004 0.000 0.804 25 E CB -0.136 29.492 29.700 -0.120 0.000 0.745 25 E HN 0.638 nan 8.360 nan 0.000 0.458 26 Y N 0.091 120.424 120.300 0.055 0.000 2.373 26 Y HA 0.019 4.569 4.550 0.000 0.000 0.293 26 Y C 2.267 178.193 175.900 0.045 0.000 1.129 26 Y CA 0.370 58.508 58.100 0.063 0.000 1.226 26 Y CB -0.965 37.542 38.460 0.079 0.000 1.000 26 Y HN 0.022 nan 8.280 nan 0.000 0.549 27 A N -0.170 122.763 122.820 0.189 0.000 1.902 27 A HA -0.116 4.204 4.320 0.000 0.000 0.217 27 A C 2.517 180.168 177.584 0.110 0.000 1.181 27 A CA 1.747 53.856 52.037 0.120 0.000 0.623 27 A CB -1.095 17.956 19.000 0.085 0.000 0.818 27 A HN 0.204 nan 8.150 nan 0.000 0.443 28 V N 0.602 120.582 119.914 0.109 0.000 2.332 28 V HA -0.282 3.838 4.120 0.000 0.000 0.248 28 V C 2.548 178.697 176.094 0.091 0.000 1.055 28 V CA 2.217 64.574 62.300 0.094 0.000 1.038 28 V CB -0.620 31.253 31.823 0.084 0.000 0.651 28 V HN 0.434 nan 8.190 nan 0.000 0.450 29 K N 0.450 120.911 120.400 0.103 0.000 2.074 29 K HA -0.163 4.157 4.320 0.000 0.000 0.209 29 K C 2.273 178.910 176.600 0.062 0.000 1.048 29 K CA 1.756 58.087 56.287 0.074 0.000 0.926 29 K CB -0.933 31.603 32.500 0.060 0.000 0.713 29 K HN 0.511 nan 8.250 nan 0.000 0.444 30 A N 0.884 123.746 122.820 0.070 0.000 1.972 30 A HA -0.105 4.215 4.320 0.000 0.000 0.219 30 A C 2.482 180.107 177.584 0.067 0.000 1.169 30 A CA 1.495 53.569 52.037 0.061 0.000 0.635 30 A CB -0.451 18.587 19.000 0.063 0.000 0.810 30 A HN 0.079 nan 8.150 nan 0.000 0.446 31 V N 0.107 120.067 119.914 0.076 0.000 2.323 31 V HA -0.214 3.906 4.120 0.000 0.000 0.244 31 V C 2.219 178.355 176.094 0.070 0.000 1.041 31 V CA 2.008 64.358 62.300 0.082 0.000 1.025 31 V CB -0.877 31.000 31.823 0.089 0.000 0.656 31 V HN 0.645 nan 8.190 nan 0.000 0.451 32 E N 0.565 120.801 120.200 0.061 0.000 2.338 32 E HA -0.186 4.164 4.350 0.000 0.000 0.197 32 E C 1.821 178.445 176.600 0.039 0.000 1.007 32 E CA 0.848 57.277 56.400 0.049 0.000 0.849 32 E CB -0.249 29.478 29.700 0.045 0.000 0.774 32 E HN 0.571 nan 8.360 nan 0.000 0.506 33 N N 1.011 119.736 118.700 0.042 0.000 2.398 33 N HA -0.030 4.710 4.740 0.000 0.000 0.188 33 N C 0.375 175.908 175.510 0.039 0.000 1.122 33 N CA 0.143 53.213 53.050 0.034 0.000 0.866 33 N CB 0.386 38.891 38.487 0.031 0.000 0.970 33 N HN 0.034 nan 8.380 nan 0.000 0.462 34 G N -0.499 108.331 108.800 0.051 0.000 2.511 34 G HA2 0.265 4.225 3.960 0.000 0.000 0.316 34 G HA3 0.265 4.225 3.960 0.000 0.000 0.316 34 G C -0.366 174.564 174.900 0.049 0.000 1.210 34 G CA -0.264 44.871 45.100 0.059 0.000 0.969 34 G HN 0.062 nan 8.290 nan 0.000 0.492 35 T N -0.219 114.367 114.554 0.053 0.000 2.856 35 T HA 0.245 4.596 4.350 0.000 0.000 0.329 35 T C 0.872 175.591 174.700 0.031 0.000 1.094 35 T CA 0.615 62.738 62.100 0.038 0.000 1.112 35 T CB 0.606 69.502 68.868 0.045 0.000 1.009 35 T HN 0.591 nan 8.240 nan 0.000 0.550 36 T N 1.586 116.145 114.554 0.008 0.000 2.889 36 T HA 0.545 4.895 4.350 0.000 0.000 0.291 36 T C -0.392 174.316 174.700 0.013 0.000 0.995 36 T CA -0.623 61.481 62.100 0.007 0.000 1.092 36 T CB 0.202 69.061 68.868 -0.016 0.000 0.954 36 T HN 0.722 nan 8.240 nan 0.000 0.506 37 S N 4.282 119.998 115.700 0.027 0.000 2.556 37 S HA 0.791 5.261 4.470 0.000 0.000 0.271 37 S C -0.731 173.897 174.600 0.046 0.000 1.135 37 S CA -0.945 57.278 58.200 0.039 0.000 0.858 37 S CB 1.140 64.365 63.200 0.041 0.000 1.114 37 S HN 1.006 nan 8.310 nan 0.000 0.468 38 I N -1.887 118.720 120.570 0.061 0.000 3.354 38 I HA 1.022 5.192 4.170 0.000 0.000 0.316 38 I C -0.297 175.863 176.117 0.072 0.000 1.182 38 I CA -1.276 60.052 61.300 0.047 0.000 0.942 38 I CB 1.752 39.767 38.000 0.024 0.000 1.299 38 I HN 0.968 nan 8.210 nan 0.000 0.473 39 G N 1.838 110.640 108.800 0.002 0.000 2.746 39 G HA2 0.719 4.679 3.960 0.000 0.000 0.297 39 G HA3 0.719 4.679 3.960 0.000 0.000 0.297 39 G C -1.619 173.200 174.900 -0.136 0.000 1.426 39 G CA -0.588 44.455 45.100 -0.096 0.000 0.989 39 G HN 0.616 nan 8.290 nan 0.000 0.520 40 I N 1.280 121.721 120.570 -0.215 0.000 2.478 40 I HA 0.350 4.520 4.170 0.000 0.000 0.287 40 I C -0.108 175.911 176.117 -0.164 0.000 1.042 40 I CA -0.813 60.404 61.300 -0.139 0.000 1.067 40 I CB 2.494 40.436 38.000 -0.097 0.000 1.233 40 I HN 0.330 nan 8.210 nan 0.000 0.431 41 K N 6.408 126.740 120.400 -0.113 0.000 2.276 41 K HA 0.440 4.760 4.320 0.000 0.000 0.285 41 K C -0.233 176.321 176.600 -0.076 0.000 1.062 41 K CA -0.444 55.780 56.287 -0.104 0.000 0.918 41 K CB 0.787 33.235 32.500 -0.086 0.000 1.055 41 K HN 0.859 nan 8.250 nan 0.000 0.477 42 C N 1.737 120.996 119.300 -0.068 0.000 2.484 42 C HA 0.339 4.799 4.460 0.000 0.000 0.409 42 C C 1.636 176.599 174.990 -0.045 0.000 1.434 42 C CA -0.638 58.354 59.018 -0.044 0.000 1.913 42 C CB 0.156 27.885 27.740 -0.019 0.000 2.028 42 C HN 1.026 nan 8.230 nan 0.000 0.516 43 N N 0.479 119.159 118.700 -0.034 0.000 2.519 43 N HA -0.135 4.605 4.740 0.000 0.000 0.186 43 N C 0.233 175.719 175.510 -0.040 0.000 1.062 43 N CA 1.419 54.447 53.050 -0.037 0.000 0.910 43 N CB -0.317 38.154 38.487 -0.028 0.000 0.958 43 N HN 0.922 nan 8.380 nan 0.000 0.445 44 D N -1.763 118.613 120.400 -0.040 0.000 2.704 44 D HA 0.212 4.852 4.640 0.000 0.000 0.291 44 D C 0.225 176.498 176.300 -0.046 0.000 1.610 44 D CA -0.294 53.680 54.000 -0.043 0.000 0.807 44 D CB 0.191 40.966 40.800 -0.042 0.000 1.233 44 D HN 0.260 nan 8.370 nan 0.000 0.445 45 G N -0.547 108.227 108.800 -0.043 0.000 2.500 45 G HA2 0.606 4.566 3.960 0.000 0.000 0.299 45 G HA3 0.606 4.566 3.960 0.000 0.000 0.299 45 G C -1.618 173.253 174.900 -0.049 0.000 1.242 45 G CA -0.051 45.026 45.100 -0.037 0.000 0.859 45 G HN 0.767 nan 8.290 nan 0.000 0.481 46 V N -2.951 116.923 119.914 -0.065 0.000 3.087 46 V HA 0.888 5.008 4.120 0.000 0.000 0.306 46 V C -0.928 174.991 176.094 -0.292 0.000 1.187 46 V CA -0.978 61.193 62.300 -0.215 0.000 0.999 46 V CB 1.332 32.980 31.823 -0.292 0.000 1.049 46 V HN 0.998 nan 8.190 nan 0.000 0.431 47 V N 2.729 122.377 119.914 -0.443 0.000 2.680 47 V HA 0.712 4.832 4.120 0.000 0.000 0.309 47 V C -0.976 174.752 176.094 -0.609 0.000 1.052 47 V CA -0.328 61.775 62.300 -0.327 0.000 0.908 47 V CB 1.833 33.579 31.823 -0.129 0.000 1.001 47 V HN 0.815 nan 8.190 nan 0.000 0.431 48 F N 2.114 122.079 119.950 0.026 0.000 2.529 48 F HA 0.867 5.394 4.527 -0.000 0.000 0.320 48 F C 0.293 176.087 175.800 -0.010 0.000 1.118 48 F CA -0.520 57.486 58.000 0.010 0.000 0.915 48 F CB 2.167 41.180 39.000 0.022 0.000 1.161 48 F HN 0.624 nan 8.300 nan 0.000 0.445 49 A N 2.033 124.947 122.820 0.157 0.000 2.498 49 A HA 0.911 5.231 4.320 0.000 0.000 0.298 49 A C -1.825 175.816 177.584 0.095 0.000 1.075 49 A CA -0.903 51.197 52.037 0.104 0.000 0.714 49 A CB 2.133 21.176 19.000 0.072 0.000 1.299 49 A HN 0.772 nan 8.150 nan 0.000 0.407 50 V N 0.551 120.516 119.914 0.085 0.000 3.048 50 V HA 0.528 4.648 4.120 0.000 0.000 0.303 50 V C -0.790 175.344 176.094 0.066 0.000 1.214 50 V CA -0.524 61.811 62.300 0.059 0.000 0.984 50 V CB 1.916 33.760 31.823 0.036 0.000 1.054 50 V HN 1.104 nan 8.190 nan 0.000 0.430 51 E N 4.299 124.515 120.200 0.028 0.000 2.289 51 E HA 0.391 4.741 4.350 0.000 0.000 0.278 51 E C -0.871 175.771 176.600 0.070 0.000 1.032 51 E CA -0.476 55.931 56.400 0.012 0.000 0.854 51 E CB 0.961 30.587 29.700 -0.122 0.000 1.046 51 E HN 0.590 nan 8.360 nan 0.000 0.409 52 K N 5.493 125.979 120.400 0.144 0.000 2.530 52 K HA 0.278 4.598 4.320 0.000 0.000 0.230 52 K C -0.584 176.092 176.600 0.126 0.000 1.002 52 K CA -0.441 55.911 56.287 0.108 0.000 1.014 52 K CB 0.846 33.396 32.500 0.084 0.000 1.286 52 K HN 0.543 nan 8.250 nan 0.000 0.480 53 L N 3.963 125.255 121.223 0.115 0.000 2.601 53 L HA 0.002 4.342 4.340 0.000 0.000 0.277 53 L C 0.476 177.400 176.870 0.091 0.000 1.219 53 L CA 0.081 54.997 54.840 0.127 0.000 0.915 53 L CB 0.086 42.209 42.059 0.107 0.000 1.160 53 L HN 0.418 nan 8.230 nan 0.000 0.494 54 I N 4.055 124.676 120.570 0.086 0.000 2.278 54 I HA -0.010 4.160 4.170 0.000 0.000 0.300 54 I C 1.626 177.772 176.117 0.049 0.000 1.174 54 I CA 0.230 61.559 61.300 0.048 0.000 1.347 54 I CB 0.024 38.038 38.000 0.022 0.000 1.473 54 I HN 0.685 nan 8.210 nan 0.000 0.595 55 T N 3.296 117.877 114.554 0.044 0.000 2.699 55 T HA -0.118 4.232 4.350 0.000 0.000 0.268 55 T C 0.980 175.699 174.700 0.031 0.000 1.036 55 T CA 1.816 63.940 62.100 0.039 0.000 1.147 55 T CB 0.070 68.958 68.868 0.034 0.000 0.862 55 T HN 0.758 nan 8.240 nan 0.000 0.446 56 S N -1.564 114.151 115.700 0.025 0.000 2.611 56 S HA 0.401 4.871 4.470 0.000 0.000 0.268 56 S C -0.002 174.605 174.600 0.012 0.000 1.156 56 S CA -0.975 57.236 58.200 0.019 0.000 0.817 56 S CB 1.250 64.460 63.200 0.017 0.000 1.122 56 S HN -0.172 nan 8.310 nan 0.000 0.466 57 K N 0.631 121.036 120.400 0.009 0.000 2.360 57 K HA 0.126 4.446 4.320 0.000 0.000 0.201 57 K C 1.725 178.327 176.600 0.003 0.000 1.046 57 K CA 0.910 57.199 56.287 0.003 0.000 0.945 57 K CB -0.865 31.637 32.500 0.003 0.000 0.750 57 K HN 0.632 nan 8.250 nan 0.000 0.464 58 L N 0.444 121.671 121.223 0.006 0.000 2.201 58 L HA -0.120 4.220 4.340 0.000 0.000 0.212 58 L C 0.485 177.358 176.870 0.005 0.000 1.105 58 L CA 0.067 54.910 54.840 0.005 0.000 0.775 58 L CB -0.360 41.704 42.059 0.008 0.000 0.913 58 L HN 0.003 nan 8.230 nan 0.000 0.440 59 L N 0.722 121.949 121.223 0.006 0.000 2.562 59 L HA 0.000 4.340 4.340 0.000 0.000 0.271 59 L C 0.117 176.987 176.870 0.000 0.000 1.167 59 L CA 0.520 55.364 54.840 0.006 0.000 0.917 59 L CB 0.402 42.467 42.059 0.010 0.000 1.187 59 L HN -0.204 nan 8.230 nan 0.000 0.482 60 V N 7.355 127.268 119.914 -0.001 0.000 2.458 60 V HA 0.041 4.161 4.120 0.000 0.000 0.287 60 V C -1.716 174.372 176.094 -0.009 0.000 1.009 60 V CA -1.178 61.118 62.300 -0.005 0.000 1.091 60 V CB -0.056 31.763 31.823 -0.006 0.000 0.960 60 V HN 0.671 nan 8.190 nan 0.000 0.476 61 P HA 0.079 nan 4.420 nan 0.000 0.266 61 P C 0.393 177.681 177.300 -0.019 0.000 1.195 61 P CA 0.154 63.242 63.100 -0.019 0.000 0.768 61 P CB 0.308 31.994 31.700 -0.025 0.000 0.838 62 Q N 0.081 119.870 119.800 -0.018 0.000 2.305 62 Q HA -0.244 4.096 4.340 0.000 0.000 0.203 62 Q C 0.976 176.959 176.000 -0.028 0.000 0.663 62 Q CA 1.378 57.169 55.803 -0.020 0.000 1.389 62 Q CB -1.503 27.221 28.738 -0.023 0.000 1.566 62 Q HN 0.544 nan 8.270 nan 0.000 0.755 63 K N 0.631 121.018 120.400 -0.021 0.000 2.166 63 K HA 0.125 4.445 4.320 0.000 0.000 0.201 63 K C 0.749 177.339 176.600 -0.018 0.000 1.052 63 K CA 0.320 56.592 56.287 -0.024 0.000 0.969 63 K CB 0.152 32.643 32.500 -0.016 0.000 0.761 63 K HN 0.274 nan 8.250 nan 0.000 0.459 64 N N 2.472 121.171 118.700 -0.002 0.000 3.124 64 N HA 0.050 4.790 4.740 0.000 0.000 0.284 64 N C -0.540 174.981 175.510 0.018 0.000 1.209 64 N CA 0.020 53.077 53.050 0.011 0.000 1.149 64 N CB 0.609 39.110 38.487 0.022 0.000 1.434 64 N HN -0.179 nan 8.380 nan 0.000 0.529 65 V N 1.739 121.655 119.914 0.002 0.000 2.673 65 V HA -0.046 4.074 4.120 0.000 0.000 0.303 65 V C 1.465 177.593 176.094 0.056 0.000 1.046 65 V CA 0.473 62.785 62.300 0.020 0.000 1.126 65 V CB 0.978 32.765 31.823 -0.061 0.000 0.934 65 V HN 0.430 nan 8.190 nan 0.000 0.487 66 K N 3.351 123.797 120.400 0.077 0.000 2.329 66 K HA 0.356 4.676 4.320 0.000 0.000 0.198 66 K C 0.444 177.016 176.600 -0.047 0.000 1.085 66 K CA 0.099 56.387 56.287 0.001 0.000 0.961 66 K CB 0.382 32.857 32.500 -0.041 0.000 0.971 66 K HN 0.491 nan 8.250 nan 0.000 0.502 67 I N 2.761 123.385 120.570 0.091 0.000 2.648 67 I HA -0.047 4.123 4.170 0.000 0.000 0.284 67 I C 0.020 176.228 176.117 0.152 0.000 1.153 67 I CA 0.430 61.755 61.300 0.043 0.000 1.426 67 I CB 0.563 38.594 38.000 0.051 0.000 1.381 67 I HN 0.152 nan 8.210 nan 0.000 0.571 68 Q N 4.367 124.146 119.800 -0.035 0.000 2.377 68 Q HA 0.553 4.893 4.340 0.000 0.000 0.271 68 Q C -1.091 174.776 176.000 -0.222 0.000 1.077 68 Q CA -0.739 55.060 55.803 -0.005 0.000 0.820 68 Q CB 3.394 32.151 28.738 0.032 0.000 1.347 68 Q HN 0.496 nan 8.270 nan 0.000 0.444 69 V N 2.164 121.968 119.914 -0.182 0.000 2.612 69 V HA 0.571 4.691 4.120 0.000 0.000 0.301 69 V C -1.030 174.925 176.094 -0.232 0.000 1.046 69 V CA -0.422 61.658 62.300 -0.366 0.000 0.946 69 V CB 1.781 33.491 31.823 -0.187 0.000 1.003 69 V HN 0.554 nan 8.190 nan 0.000 0.459 70 V N 6.559 126.286 119.914 -0.311 0.000 2.531 70 V HA 0.458 4.578 4.120 0.000 0.000 0.301 70 V C 0.352 176.301 176.094 -0.241 0.000 1.034 70 V CA 0.182 62.314 62.300 -0.281 0.000 0.865 70 V CB 1.093 32.645 31.823 -0.452 0.000 0.995 70 V HN 1.203 nan 8.190 nan 0.000 0.424 71 D N 3.244 123.578 120.400 -0.111 0.000 3.639 71 D HA -0.261 4.379 4.640 0.000 0.000 0.162 71 D C 0.900 177.218 176.300 0.030 0.000 1.054 71 D CA 2.028 56.024 54.000 -0.007 0.000 1.085 71 D CB 0.030 40.877 40.800 0.077 0.000 0.547 71 D HN 0.630 nan 8.370 nan 0.000 0.595 72 R N -0.983 119.597 120.500 0.134 0.000 2.521 72 R HA 0.102 4.442 4.340 0.000 0.000 0.289 72 R C 1.039 177.448 176.300 0.183 0.000 0.936 72 R CA 0.564 56.736 56.100 0.120 0.000 1.089 72 R CB 0.285 30.634 30.300 0.081 0.000 1.348 72 R HN 0.433 nan 8.270 nan 0.000 0.536 73 H N -1.245 117.800 119.070 -0.042 0.000 2.784 73 H HA 0.372 4.928 4.556 0.000 0.000 0.273 73 H C -0.038 175.276 175.328 -0.023 0.000 1.112 73 H CA -0.330 55.712 56.048 -0.010 0.000 1.162 73 H CB 0.250 30.000 29.762 -0.020 0.000 1.586 73 H HN -0.013 nan 8.280 nan 0.000 0.548 74 I N 0.984 121.301 120.570 -0.423 0.000 2.509 74 I HA 0.538 4.708 4.170 0.000 0.000 0.293 74 I C 0.141 175.965 176.117 -0.489 0.000 1.020 74 I CA -1.124 59.886 61.300 -0.482 0.000 1.088 74 I CB 2.496 39.998 38.000 -0.831 0.000 1.267 74 I HN 0.229 nan 8.210 nan 0.000 0.430 75 G N 3.956 112.498 108.800 -0.431 0.000 2.452 75 G HA2 0.640 4.600 3.960 0.000 0.000 0.324 75 G HA3 0.640 4.600 3.960 0.000 0.000 0.324 75 G C -1.436 172.975 174.900 -0.815 0.000 1.214 75 G CA -0.303 44.288 45.100 -0.848 0.000 0.947 75 G HN 0.648 nan 8.290 nan 0.000 0.478 76 C N 0.831 119.760 119.300 -0.617 0.000 2.535 76 C HA 0.770 5.230 4.460 0.000 0.000 0.319 76 C C -0.230 174.592 174.990 -0.281 0.000 1.171 76 C CA -0.683 58.158 59.018 -0.295 0.000 1.394 76 C CB 0.806 28.510 27.740 -0.060 0.000 1.990 76 C HN 0.653 nan 8.230 nan 0.000 0.466 77 V N 4.311 124.113 119.914 -0.187 0.000 2.925 77 V HA 0.911 5.031 4.120 0.000 0.000 0.311 77 V C -1.777 174.250 176.094 -0.112 0.000 1.104 77 V CA -0.343 61.791 62.300 -0.278 0.000 0.954 77 V CB 2.286 34.037 31.823 -0.119 0.000 1.022 77 V HN 0.929 nan 8.190 nan 0.000 0.427 78 Y N 1.459 121.795 120.300 0.060 0.000 2.609 78 Y HA 0.859 5.409 4.550 -0.000 0.000 0.336 78 Y C -0.643 175.296 175.900 0.066 0.000 1.129 78 Y CA -1.293 56.847 58.100 0.067 0.000 1.040 78 Y CB 1.476 39.971 38.460 0.058 0.000 1.310 78 Y HN 0.394 nan 8.280 nan 0.000 0.460 79 S N 0.592 116.460 115.700 0.280 0.000 2.500 79 S HA 0.893 5.363 4.470 0.000 0.000 0.301 79 S C 0.136 174.851 174.600 0.191 0.000 1.092 79 S CA -0.108 58.208 58.200 0.192 0.000 1.030 79 S CB 1.306 64.576 63.200 0.116 0.000 1.031 79 S HN 1.615 nan 8.310 nan 0.000 0.483 80 G N 1.638 110.538 108.800 0.167 0.000 2.233 80 G HA2 -0.000 3.960 3.960 0.000 0.000 0.162 80 G HA3 -0.000 3.960 3.960 0.000 0.000 0.162 80 G C -1.654 173.319 174.900 0.122 0.000 1.327 80 G CA -1.099 44.077 45.100 0.127 0.000 1.187 80 G HN 0.642 nan 8.290 nan 0.000 0.479 81 L N 2.565 123.843 121.223 0.092 0.000 2.342 81 L HA 0.238 4.578 4.340 0.000 0.000 0.285 81 L C 1.919 178.837 176.870 0.079 0.000 1.095 81 L CA -0.952 53.931 54.840 0.072 0.000 0.843 81 L CB 0.617 42.698 42.059 0.037 0.000 1.201 81 L HN 0.419 nan 8.230 nan 0.000 0.445 82 I N 4.257 124.907 120.570 0.133 0.000 2.151 82 I HA -0.177 3.993 4.170 0.000 0.000 0.243 82 I C -0.085 176.088 176.117 0.095 0.000 1.080 82 I CA 1.489 62.913 61.300 0.206 0.000 1.339 82 I CB -2.047 36.082 38.000 0.216 0.000 1.039 82 I HN 0.475 nan 8.210 nan 0.000 0.409 83 P HA -0.127 nan 4.420 nan 0.000 0.216 83 P C 1.154 178.472 177.300 0.029 0.000 1.150 83 P CA 1.451 64.580 63.100 0.049 0.000 0.837 83 P CB 0.004 31.724 31.700 0.034 0.000 0.786 84 D N -1.116 119.285 120.400 0.003 0.000 2.178 84 D HA -0.093 4.547 4.640 0.000 0.000 0.201 84 D C 2.209 178.513 176.300 0.007 0.000 0.980 84 D CA 1.542 55.581 54.000 0.063 0.000 0.842 84 D CB -1.077 39.770 40.800 0.078 0.000 0.948 84 D HN 0.128 nan 8.370 nan 0.000 0.472 85 G N 0.493 109.064 108.800 -0.382 0.000 2.433 85 G HA2 -0.274 3.686 3.960 0.000 0.000 0.216 85 G HA3 -0.274 3.686 3.960 0.000 0.000 0.216 85 G C 1.691 176.231 174.900 -0.599 0.000 1.186 85 G CA 0.375 44.756 45.100 -1.198 0.000 0.779 85 G HN 0.198 nan 8.290 nan 0.000 0.543 86 R N -0.624 119.766 120.500 -0.182 0.000 2.083 86 R HA -0.138 4.202 4.340 0.000 0.000 0.237 86 R C 2.322 178.644 176.300 0.037 0.000 1.137 86 R CA 1.614 57.737 56.100 0.039 0.000 0.951 86 R CB -0.623 29.738 30.300 0.102 0.000 0.851 86 R HN 0.581 nan 8.270 nan 0.000 0.434 87 H N 0.707 119.780 119.070 0.006 0.000 2.319 87 H HA -0.174 4.382 4.556 0.000 0.000 0.297 87 H C 1.894 177.264 175.328 0.069 0.000 1.097 87 H CA 1.965 58.065 56.048 0.087 0.000 1.285 87 H CB -0.196 29.676 29.762 0.184 0.000 1.368 87 H HN 0.089 nan 8.280 nan 0.000 0.495 88 L N -0.167 121.075 121.223 0.032 0.000 2.083 88 L HA -0.093 4.247 4.340 0.000 0.000 0.209 88 L C 2.242 178.960 176.870 -0.253 0.000 1.083 88 L CA 1.203 55.911 54.840 -0.220 0.000 0.752 88 L CB -0.541 41.257 42.059 -0.435 0.000 0.899 88 L HN 0.274 nan 8.230 nan 0.000 0.433 89 V N -0.168 119.656 119.914 -0.150 0.000 2.453 89 V HA -0.254 3.866 4.120 0.000 0.000 0.247 89 V C 2.185 178.213 176.094 -0.110 0.000 1.048 89 V CA 1.988 64.235 62.300 -0.087 0.000 1.049 89 V CB -0.860 30.975 31.823 0.020 0.000 0.672 89 V HN 0.548 nan 8.190 nan 0.000 0.457 90 N N 0.113 118.738 118.700 -0.125 0.000 2.104 90 N HA -0.259 4.481 4.740 0.000 0.000 0.190 90 N C 2.031 177.418 175.510 -0.205 0.000 1.024 90 N CA 1.385 54.355 53.050 -0.134 0.000 0.853 90 N CB -0.175 38.234 38.487 -0.130 0.000 1.008 90 N HN 0.266 nan 8.380 nan 0.000 0.424 91 R N 1.074 121.371 120.500 -0.338 0.000 2.073 91 R HA -0.040 4.300 4.340 0.000 0.000 0.234 91 R C 2.169 178.261 176.300 -0.347 0.000 1.134 91 R CA 1.711 57.525 56.100 -0.477 0.000 0.952 91 R CB -1.028 28.728 30.300 -0.907 0.000 0.850 91 R HN 0.224 nan 8.270 nan 0.000 0.433 92 G N 0.071 108.707 108.800 -0.273 0.000 2.442 92 G HA2 -0.282 3.678 3.960 0.000 0.000 0.219 92 G HA3 -0.282 3.678 3.960 0.000 0.000 0.219 92 G C 1.439 176.381 174.900 0.071 0.000 1.141 92 G CA 0.890 45.947 45.100 -0.073 0.000 0.763 92 G HN 0.354 nan 8.290 nan 0.000 0.554 93 R N 0.329 120.814 120.500 -0.025 0.000 2.081 93 R HA -0.013 4.327 4.340 0.000 0.000 0.235 93 R C 2.580 178.865 176.300 -0.026 0.000 1.131 93 R CA 1.456 57.539 56.100 -0.028 0.000 0.960 93 R CB -0.276 29.996 30.300 -0.046 0.000 0.856 93 R HN 0.466 nan 8.270 nan 0.000 0.436 94 E N 0.245 120.407 120.200 -0.063 0.000 2.110 94 E HA -0.216 4.134 4.350 0.000 0.000 0.193 94 E C 1.863 178.443 176.600 -0.032 0.000 0.988 94 E CA 1.011 57.377 56.400 -0.057 0.000 0.804 94 E CB 0.037 29.680 29.700 -0.094 0.000 0.745 94 E HN 0.235 nan 8.360 nan 0.000 0.458 95 E N 0.789 120.960 120.200 -0.049 0.000 2.072 95 E HA -0.136 4.214 4.350 0.000 0.000 0.191 95 E C 1.849 178.507 176.600 0.097 0.000 0.985 95 E CA 1.262 57.655 56.400 -0.011 0.000 0.801 95 E CB -0.105 29.535 29.700 -0.101 0.000 0.750 95 E HN 0.251 nan 8.360 nan 0.000 0.452 96 A N 0.546 123.436 122.820 0.116 0.000 1.897 96 A HA 0.026 4.346 4.320 0.000 0.000 0.215 96 A C 2.397 180.066 177.584 0.140 0.000 1.181 96 A CA 1.681 53.801 52.037 0.139 0.000 0.620 96 A CB -0.918 18.113 19.000 0.052 0.000 0.821 96 A HN 0.344 nan 8.150 nan 0.000 0.443 97 A N -0.269 122.596 122.820 0.075 0.000 1.908 97 A HA -0.162 4.158 4.320 0.000 0.000 0.218 97 A C 2.522 180.138 177.584 0.054 0.000 1.181 97 A CA 2.412 54.480 52.037 0.052 0.000 0.627 97 A CB -1.016 17.994 19.000 0.016 0.000 0.818 97 A HN 0.731 nan 8.150 nan 0.000 0.445 98 S N -1.545 114.188 115.700 0.054 0.000 2.368 98 S HA -0.182 4.288 4.470 0.000 0.000 0.225 98 S C 1.828 176.443 174.600 0.025 0.000 1.030 98 S CA 1.653 59.865 58.200 0.020 0.000 0.999 98 S CB -0.555 62.657 63.200 0.020 0.000 0.844 98 S HN 0.576 nan 8.310 nan 0.000 0.459 99 F N 2.287 122.238 119.950 0.001 0.000 2.102 99 F HA 0.046 4.573 4.527 0.000 0.000 0.298 99 F C 2.343 178.173 175.800 0.049 0.000 1.105 99 F CA 2.058 60.102 58.000 0.072 0.000 1.239 99 F CB -0.468 38.637 39.000 0.175 0.000 0.991 99 F HN 0.212 nan 8.300 nan 0.000 0.474 100 K N 0.689 121.261 120.400 0.287 0.000 2.057 100 K HA -0.255 4.065 4.320 0.000 0.000 0.207 100 K C 2.355 178.948 176.600 -0.011 0.000 1.049 100 K CA 1.687 58.072 56.287 0.164 0.000 0.931 100 K CB -0.321 32.262 32.500 0.137 0.000 0.714 100 K HN 0.267 nan 8.250 nan 0.000 0.440 101 K N 0.433 120.803 120.400 -0.050 0.000 2.063 101 K HA -0.186 4.134 4.320 0.000 0.000 0.208 101 K C 2.106 178.592 176.600 -0.190 0.000 1.048 101 K CA 1.452 57.681 56.287 -0.097 0.000 0.928 101 K CB -0.085 32.365 32.500 -0.084 0.000 0.713 101 K HN 0.168 nan 8.250 nan 0.000 0.442 102 L N -0.235 120.770 121.223 -0.364 0.000 2.168 102 L HA 0.001 4.341 4.340 0.000 0.000 0.203 102 L C 1.241 177.758 176.870 -0.588 0.000 1.078 102 L CA 1.378 55.878 54.840 -0.567 0.000 0.780 102 L CB -0.097 41.421 42.059 -0.902 0.000 0.939 102 L HN 0.158 nan 8.230 nan 0.000 0.451 103 Y N -0.941 119.177 120.300 -0.303 0.000 2.458 103 Y HA 0.210 4.760 4.550 -0.000 0.000 0.256 103 Y C 1.810 177.623 175.900 -0.144 0.000 1.159 103 Y CA 0.027 57.947 58.100 -0.300 0.000 1.261 103 Y CB -0.016 38.071 38.460 -0.622 0.000 1.119 103 Y HN 0.161 nan 8.280 nan 0.000 0.524 104 K N -0.240 120.161 120.400 0.002 0.000 5.503 104 K HA -0.263 4.057 4.320 0.000 0.000 0.447 104 K C 0.542 177.186 176.600 0.072 0.000 0.396 104 K CA 1.982 58.286 56.287 0.028 0.000 1.904 104 K CB -1.757 30.756 32.500 0.022 0.000 0.786 104 K HN 0.305 nan 8.250 nan 0.000 0.639 105 T N 3.004 117.632 114.554 0.123 0.000 2.919 105 T HA 0.383 4.733 4.350 0.000 0.000 0.302 105 T C -2.579 172.257 174.700 0.227 0.000 1.031 105 T CA -1.546 60.639 62.100 0.143 0.000 1.127 105 T CB 0.742 69.705 68.868 0.157 0.000 0.952 105 T HN 0.239 nan 8.240 nan 0.000 0.540 106 P HA 0.141 nan 4.420 nan 0.000 0.269 106 P C 0.246 177.573 177.300 0.044 0.000 1.209 106 P CA -0.365 62.737 63.100 0.003 0.000 0.776 106 P CB 0.374 31.883 31.700 -0.320 0.000 0.876 107 I N 4.144 124.726 120.570 0.020 0.000 2.741 107 I HA 0.016 4.186 4.170 0.000 0.000 0.288 107 I C -2.055 173.967 176.117 -0.159 0.000 1.192 107 I CA -1.809 59.242 61.300 -0.416 0.000 1.426 107 I CB 0.361 38.077 38.000 -0.474 0.000 1.367 107 I HN 0.217 nan 8.210 nan 0.000 0.563 108 P HA 0.017 nan 4.420 nan 0.000 0.268 108 P C 0.764 177.994 177.300 -0.117 0.000 1.205 108 P CA -0.322 62.709 63.100 -0.115 0.000 0.771 108 P CB 0.504 32.131 31.700 -0.121 0.000 0.858 109 I N 4.320 124.818 120.570 -0.119 0.000 2.151 109 I HA -0.162 4.008 4.170 0.000 0.000 0.243 109 I C -0.799 175.272 176.117 -0.075 0.000 1.080 109 I CA 1.985 63.255 61.300 -0.049 0.000 1.339 109 I CB -2.995 34.994 38.000 -0.018 0.000 1.039 109 I HN 0.365 nan 8.210 nan 0.000 0.409 110 P HA -0.111 nan 4.420 nan 0.000 0.214 110 P C 1.850 179.054 177.300 -0.160 0.000 1.163 110 P CA 2.207 65.253 63.100 -0.089 0.000 0.883 110 P CB -0.040 31.685 31.700 0.041 0.000 0.788 111 A N -0.978 121.764 122.820 -0.130 0.000 1.892 111 A HA -0.246 4.074 4.320 0.000 0.000 0.218 111 A C 2.165 179.637 177.584 -0.186 0.000 1.188 111 A CA 1.771 53.718 52.037 -0.149 0.000 0.631 111 A CB -1.940 16.911 19.000 -0.249 0.000 0.822 111 A HN 0.171 nan 8.150 nan 0.000 0.447 112 F N 0.933 120.685 119.950 -0.330 0.000 2.134 112 F HA -0.039 4.488 4.527 0.000 0.000 0.299 112 F C 2.494 178.044 175.800 -0.417 0.000 1.097 112 F CA 1.021 58.817 58.000 -0.341 0.000 1.264 112 F CB -0.502 38.316 39.000 -0.304 0.000 1.001 112 F HN 0.254 nan 8.300 nan 0.000 0.479 113 A N -0.219 122.306 122.820 -0.491 0.000 1.908 113 A HA -0.269 4.051 4.320 0.000 0.000 0.218 113 A C 1.964 178.985 177.584 -0.937 0.000 1.181 113 A CA 2.147 53.704 52.037 -0.799 0.000 0.627 113 A CB -1.255 16.947 19.000 -1.330 0.000 0.818 113 A HN 0.467 nan 8.150 nan 0.000 0.445 114 D N -1.101 118.950 120.400 -0.582 0.000 2.178 114 D HA -0.113 4.527 4.640 0.000 0.000 0.202 114 D C 2.164 178.316 176.300 -0.247 0.000 0.974 114 D CA 0.773 54.624 54.000 -0.248 0.000 0.841 114 D CB -0.031 40.752 40.800 -0.029 0.000 0.953 114 D HN 0.161 nan 8.370 nan 0.000 0.478 115 R N -0.051 120.231 120.500 -0.364 0.000 2.081 115 R HA -0.053 4.287 4.340 0.000 0.000 0.235 115 R C 2.436 178.500 176.300 -0.393 0.000 1.131 115 R CA 0.603 56.506 56.100 -0.329 0.000 0.960 115 R CB -0.929 29.142 30.300 -0.381 0.000 0.856 115 R HN 0.357 nan 8.270 nan 0.000 0.436 116 L N -0.651 120.175 121.223 -0.662 0.000 2.109 116 L HA -0.028 4.312 4.340 0.000 0.000 0.207 116 L C 2.485 179.173 176.870 -0.304 0.000 1.086 116 L CA 1.245 55.730 54.840 -0.593 0.000 0.760 116 L CB -0.874 40.628 42.059 -0.928 0.000 0.910 116 L HN 0.288 nan 8.230 nan 0.000 0.437 117 G N -0.613 108.028 108.800 -0.264 0.000 2.459 117 G HA2 -0.249 3.711 3.960 0.000 0.000 0.217 117 G HA3 -0.249 3.711 3.960 0.000 0.000 0.217 117 G C 1.482 176.412 174.900 0.050 0.000 1.183 117 G CA 0.287 45.400 45.100 0.023 0.000 0.776 117 G HN 0.265 nan 8.290 nan 0.000 0.552 118 Q N -0.526 119.298 119.800 0.040 0.000 2.084 118 Q HA -0.135 4.205 4.340 0.000 0.000 0.202 118 Q C 2.240 178.318 176.000 0.129 0.000 0.978 118 Q CA 1.217 57.063 55.803 0.072 0.000 0.844 118 Q CB -0.574 28.201 28.738 0.062 0.000 0.898 118 Q HN 0.643 nan 8.270 nan 0.000 0.426 119 Y N 1.198 121.485 120.300 -0.021 0.000 2.181 119 Y HA -0.196 4.354 4.550 0.000 0.000 0.288 119 Y C 2.259 178.264 175.900 0.176 0.000 1.146 119 Y CA 1.033 59.171 58.100 0.062 0.000 1.164 119 Y CB -0.173 38.251 38.460 -0.060 0.000 0.982 119 Y HN -0.156 nan 8.280 nan 0.000 0.515 120 V N 0.547 120.492 119.914 0.051 0.000 2.358 120 V HA -0.265 3.855 4.120 0.000 0.000 0.246 120 V C 2.443 178.609 176.094 0.120 0.000 1.047 120 V CA 2.127 64.433 62.300 0.011 0.000 1.035 120 V CB -0.656 31.098 31.823 -0.116 0.000 0.658 120 V HN 0.416 nan 8.190 nan 0.000 0.452 121 Q N 0.333 120.177 119.800 0.073 0.000 2.170 121 Q HA -0.193 4.147 4.340 0.000 0.000 0.203 121 Q C 2.249 178.267 176.000 0.029 0.000 0.976 121 Q CA 1.970 57.797 55.803 0.040 0.000 0.858 121 Q CB -0.249 28.499 28.738 0.017 0.000 0.907 121 Q HN 0.610 nan 8.270 nan 0.000 0.433 122 A N 0.031 122.894 122.820 0.071 0.000 1.978 122 A HA -0.183 4.137 4.320 0.000 0.000 0.220 122 A C 1.230 178.809 177.584 -0.009 0.000 1.170 122 A CA 1.565 53.623 52.037 0.034 0.000 0.636 122 A CB -0.789 18.265 19.000 0.089 0.000 0.810 122 A HN 0.475 nan 8.150 nan 0.000 0.448 123 H N -0.302 118.751 119.070 -0.029 0.000 2.572 123 H HA 0.135 4.691 4.556 -0.000 0.000 0.278 123 H C 1.339 176.634 175.328 -0.055 0.000 1.050 123 H CA 1.225 57.255 56.048 -0.031 0.000 1.168 123 H CB -0.076 29.657 29.762 -0.048 0.000 1.316 123 H HN 0.602 nan 8.280 nan 0.000 0.610 124 T N -3.487 111.050 114.554 -0.027 0.000 3.170 124 T HA 0.193 4.543 4.350 0.000 0.000 0.288 124 T C 1.155 175.717 174.700 -0.230 0.000 0.992 124 T CA -0.175 61.866 62.100 -0.099 0.000 0.909 124 T CB -0.169 68.650 68.868 -0.082 0.000 1.133 124 T HN 0.224 nan 8.240 nan 0.000 0.530 125 L N -0.284 120.719 121.223 -0.367 0.000 2.590 125 L HA 0.459 4.799 4.340 0.000 0.000 0.227 125 L C -0.443 175.935 176.870 -0.821 0.000 1.099 125 L CA -0.056 54.373 54.840 -0.685 0.000 0.872 125 L CB 0.204 41.653 42.059 -1.017 0.000 1.088 125 L HN 0.296 nan 8.230 nan 0.000 0.479 126 Y N -1.629 118.603 120.300 -0.113 0.000 2.553 126 Y HA 0.182 4.732 4.550 -0.000 0.000 0.347 126 Y C 0.729 176.569 175.900 -0.099 0.000 1.019 126 Y CA -1.386 56.652 58.100 -0.103 0.000 1.032 126 Y CB 0.723 39.115 38.460 -0.112 0.000 1.284 126 Y HN -0.048 nan 8.280 nan 0.000 0.466 127 N N -1.118 117.631 118.700 0.082 0.000 2.398 127 N HA -0.039 4.701 4.740 0.000 0.000 0.188 127 N C 0.509 176.023 175.510 0.007 0.000 1.122 127 N CA 0.584 53.645 53.050 0.018 0.000 0.866 127 N CB 0.164 38.653 38.487 0.002 0.000 0.970 127 N HN 0.512 nan 8.380 nan 0.000 0.462 128 S N -0.274 115.435 115.700 0.016 0.000 2.548 128 S HA 0.102 4.572 4.470 0.000 0.000 0.215 128 S C 0.708 175.273 174.600 -0.058 0.000 0.976 128 S CA -0.136 58.042 58.200 -0.037 0.000 0.908 128 S CB -0.297 62.856 63.200 -0.078 0.000 0.781 128 S HN 0.280 nan 8.310 nan 0.000 0.519 129 V N -1.265 118.624 119.914 -0.042 0.000 3.102 129 V HA 0.708 4.828 4.120 0.000 0.000 0.312 129 V C -0.581 175.481 176.094 -0.053 0.000 1.135 129 V CA -1.540 60.717 62.300 -0.071 0.000 1.022 129 V CB 1.809 33.553 31.823 -0.132 0.000 1.056 129 V HN 0.324 nan 8.190 nan 0.000 0.436 130 R N 1.738 122.193 120.500 -0.075 0.000 2.604 130 R HA 0.699 5.039 4.340 0.000 0.000 0.287 130 R C -2.755 173.484 176.300 -0.102 0.000 0.970 130 R CA -1.790 54.262 56.100 -0.080 0.000 0.946 130 R CB 2.043 32.283 30.300 -0.099 0.000 1.127 130 R HN 0.627 nan 8.270 nan 0.000 0.473 131 P HA 0.089 nan 4.420 nan 0.000 0.274 131 P C -0.962 176.273 177.300 -0.109 0.000 1.256 131 P CA -0.158 62.928 63.100 -0.024 0.000 0.795 131 P CB 0.344 32.058 31.700 0.022 0.000 1.038 132 F N -0.028 119.881 119.950 -0.068 0.000 2.484 132 F HA 0.293 4.820 4.527 0.000 0.000 0.360 132 F C 1.787 177.562 175.800 -0.042 0.000 1.101 132 F CA 0.610 58.555 58.000 -0.092 0.000 1.251 132 F CB 0.117 39.043 39.000 -0.123 0.000 1.132 132 F HN 0.288 nan 8.300 nan 0.000 0.570 133 G N 2.943 111.811 108.800 0.114 0.000 3.639 133 G HA2 0.442 4.402 3.960 0.000 0.000 0.279 133 G HA3 0.442 4.402 3.960 0.000 0.000 0.279 133 G C -0.878 174.084 174.900 0.103 0.000 1.312 133 G CA -0.018 45.136 45.100 0.089 0.000 1.355 133 G HN 0.575 nan 8.290 nan 0.000 0.595 134 V N -4.023 115.965 119.914 0.124 0.000 3.048 134 V HA 0.791 4.911 4.120 0.000 0.000 0.303 134 V C -0.596 175.561 176.094 0.105 0.000 1.214 134 V CA -1.066 61.297 62.300 0.106 0.000 0.984 134 V CB 1.713 33.560 31.823 0.040 0.000 1.054 134 V HN -0.023 nan 8.190 nan 0.000 0.430 135 S N 1.470 117.248 115.700 0.130 0.000 2.451 135 S HA 0.786 5.256 4.470 0.000 0.000 0.301 135 S C -0.155 174.550 174.600 0.175 0.000 1.116 135 S CA -0.407 57.869 58.200 0.127 0.000 1.093 135 S CB 1.631 64.897 63.200 0.109 0.000 1.017 135 S HN 0.977 nan 8.310 nan 0.000 0.482 136 T N 3.514 118.184 114.554 0.193 0.000 2.807 136 T HA 0.540 4.890 4.350 0.000 0.000 0.279 136 T C -0.328 174.569 174.700 0.329 0.000 0.993 136 T CA -0.375 61.898 62.100 0.289 0.000 0.970 136 T CB 0.561 69.587 68.868 0.263 0.000 0.950 136 T HN 0.424 nan 8.240 nan 0.000 0.441 137 I N 5.019 125.755 120.570 0.277 0.000 2.354 137 I HA 0.656 4.826 4.170 0.000 0.000 0.292 137 I C -0.664 175.636 176.117 0.305 0.000 0.989 137 I CA -0.836 60.585 61.300 0.201 0.000 1.188 137 I CB 0.896 38.995 38.000 0.165 0.000 1.342 137 I HN 0.669 nan 8.210 nan 0.000 0.457 138 F N 3.645 123.745 119.950 0.249 0.000 2.741 138 F HA 0.959 5.486 4.527 -0.000 0.000 0.313 138 F C -0.291 175.762 175.800 0.420 0.000 1.153 138 F CA -0.660 57.423 58.000 0.139 0.000 0.931 138 F CB 1.407 40.450 39.000 0.072 0.000 1.335 138 F HN 0.625 nan 8.300 nan 0.000 0.460 139 G N -0.752 108.366 108.800 0.531 0.000 2.327 139 G HA2 0.667 4.627 3.960 0.000 0.000 0.291 139 G HA3 0.667 4.627 3.960 0.000 0.000 0.291 139 G C -0.987 174.146 174.900 0.388 0.000 1.290 139 G CA 0.130 45.522 45.100 0.486 0.000 0.857 139 G HN 2.193 nan 8.290 nan 0.000 0.520 140 G N -2.372 106.605 108.800 0.295 0.000 2.335 140 G HA2 0.611 4.571 3.960 0.000 0.000 0.291 140 G HA3 0.611 4.571 3.960 0.000 0.000 0.291 140 G C -1.770 173.263 174.900 0.222 0.000 1.261 140 G CA 0.390 45.610 45.100 0.200 0.000 0.871 140 G HN 1.524 nan 8.290 nan 0.000 0.491 141 V N 1.617 121.651 119.914 0.200 0.000 2.667 141 V HA 0.753 4.873 4.120 0.000 0.000 0.308 141 V C -0.442 175.806 176.094 0.255 0.000 1.048 141 V CA 0.025 62.450 62.300 0.209 0.000 0.928 141 V CB 1.575 33.465 31.823 0.112 0.000 1.004 141 V HN 1.172 nan 8.190 nan 0.000 0.444 142 D N 1.618 122.162 120.400 0.241 0.000 2.812 142 D HA 0.216 4.856 4.640 0.000 0.000 0.318 142 D C 0.798 177.180 176.300 0.136 0.000 1.234 142 D CA -0.810 53.298 54.000 0.180 0.000 0.989 142 D CB 0.853 41.748 40.800 0.158 0.000 1.442 142 D HN 0.225 nan 8.370 nan 0.000 0.537 143 K N -0.723 119.734 120.400 0.094 0.000 2.207 143 K HA -0.229 4.091 4.320 0.000 0.000 0.208 143 K C -0.308 176.346 176.600 0.090 0.000 1.046 143 K CA 1.941 58.273 56.287 0.075 0.000 0.929 143 K CB -0.589 31.950 32.500 0.064 0.000 0.720 143 K HN 0.587 nan 8.250 nan 0.000 0.463 144 N N -1.007 117.779 118.700 0.142 0.000 2.672 144 N HA 0.304 5.044 4.740 0.000 0.000 0.295 144 N C -0.212 175.371 175.510 0.121 0.000 1.924 144 N CA 0.090 53.215 53.050 0.125 0.000 0.851 144 N CB 1.155 39.711 38.487 0.116 0.000 1.281 144 N HN 0.287 nan 8.380 nan 0.000 0.494 145 G N -0.526 108.328 108.800 0.090 0.000 2.422 145 G HA2 0.404 4.364 3.960 0.000 0.000 0.607 145 G HA3 0.404 4.364 3.960 0.000 0.000 0.607 145 G C -1.382 173.504 174.900 -0.023 0.000 1.270 145 G CA -0.524 44.561 45.100 -0.025 0.000 0.992 145 G HN 0.723 nan 8.290 nan 0.000 0.499 146 A N -0.350 122.365 122.820 -0.175 0.000 2.306 146 A HA 0.926 5.246 4.320 0.000 0.000 0.330 146 A C -0.464 176.930 177.584 -0.316 0.000 1.146 146 A CA -0.109 51.882 52.037 -0.078 0.000 0.827 146 A CB 1.131 20.095 19.000 -0.060 0.000 1.178 146 A HN 1.468 nan 8.150 nan 0.000 0.490 147 H N -0.330 118.771 119.070 0.050 0.000 2.865 147 H HA 0.592 5.148 4.556 -0.000 0.000 0.362 147 H C -1.278 174.042 175.328 -0.014 0.000 1.114 147 H CA -0.452 55.604 56.048 0.014 0.000 1.208 147 H CB 1.539 31.408 29.762 0.179 0.000 1.727 147 H HN 0.583 nan 8.280 nan 0.000 0.534 148 L N 2.992 124.159 121.223 -0.094 0.000 2.365 148 L HA 0.597 4.937 4.340 0.000 0.000 0.273 148 L C -1.712 174.951 176.870 -0.344 0.000 1.000 148 L CA -0.473 54.306 54.840 -0.102 0.000 0.819 148 L CB 0.815 42.826 42.059 -0.079 0.000 1.284 148 L HN 0.632 nan 8.230 nan 0.000 0.418 149 Y N 4.021 124.170 120.300 -0.251 0.000 2.581 149 Y HA 0.710 5.260 4.550 -0.000 0.000 0.345 149 Y C -0.495 175.134 175.900 -0.452 0.000 1.036 149 Y CA -0.688 57.192 58.100 -0.368 0.000 1.042 149 Y CB 2.305 40.205 38.460 -0.933 0.000 1.289 149 Y HN 0.587 nan 8.280 nan 0.000 0.471 150 M N 3.315 122.924 119.600 0.015 0.000 2.271 150 M HA 0.561 5.041 4.480 0.000 0.000 0.285 150 M C -2.435 174.008 176.300 0.239 0.000 1.059 150 M CA -0.906 54.383 55.300 -0.018 0.000 0.940 150 M CB 1.518 33.894 32.600 -0.374 0.000 1.636 150 M HN 0.616 nan 8.290 nan 0.000 0.460 151 L N 4.850 126.237 121.223 0.272 0.000 2.325 151 L HA 0.617 4.957 4.340 0.000 0.000 0.281 151 L C -0.782 176.184 176.870 0.160 0.000 1.004 151 L CA 0.054 55.053 54.840 0.266 0.000 0.823 151 L CB 1.370 43.589 42.059 0.267 0.000 1.236 151 L HN 0.630 nan 8.230 nan 0.000 0.415 152 E N 5.141 125.421 120.200 0.134 0.000 2.280 152 E HA 0.356 4.706 4.350 0.000 0.000 0.264 152 E C -2.029 174.619 176.600 0.080 0.000 1.064 152 E CA -2.310 54.151 56.400 0.103 0.000 0.900 152 E CB 0.443 30.203 29.700 0.101 0.000 1.123 152 E HN 0.415 nan 8.360 nan 0.000 0.418 153 P HA -0.130 nan 4.420 nan 0.000 0.223 153 P C 1.092 178.440 177.300 0.079 0.000 1.144 153 P CA 1.377 64.537 63.100 0.099 0.000 0.783 153 P CB 0.216 31.975 31.700 0.099 0.000 0.771 154 S N -2.229 113.502 115.700 0.052 0.000 2.527 154 S HA 0.189 4.659 4.470 0.000 0.000 0.222 154 S C 1.728 176.339 174.600 0.019 0.000 0.985 154 S CA 0.716 58.931 58.200 0.025 0.000 0.921 154 S CB -1.011 62.196 63.200 0.012 0.000 0.772 154 S HN 0.263 nan 8.310 nan 0.000 0.529 155 G N 0.583 109.402 108.800 0.033 0.000 2.176 155 G HA2 -0.242 3.718 3.960 0.000 0.000 0.232 155 G HA3 -0.242 3.718 3.960 0.000 0.000 0.232 155 G C 0.121 175.029 174.900 0.013 0.000 0.986 155 G CA 0.160 45.280 45.100 0.033 0.000 0.643 155 G HN 0.891 nan 8.290 nan 0.000 0.522 156 S N 0.464 116.140 115.700 -0.040 0.000 2.549 156 S HA 0.678 5.148 4.470 0.000 0.000 0.279 156 S C -0.165 174.358 174.600 -0.129 0.000 1.321 156 S CA 0.456 58.538 58.200 -0.198 0.000 1.054 156 S CB 0.355 63.481 63.200 -0.123 0.000 0.899 156 S HN 1.640 nan 8.310 nan 0.000 0.497 157 Y N 1.471 121.514 120.300 -0.429 0.000 2.592 157 Y HA 0.790 5.340 4.550 -0.000 0.000 0.334 157 Y C -1.791 173.844 175.900 -0.442 0.000 1.136 157 Y CA -1.844 56.133 58.100 -0.206 0.000 1.042 157 Y CB 0.306 38.779 38.460 0.022 0.000 1.325 157 Y HN 0.680 nan 8.280 nan 0.000 0.457 158 W N 0.518 122.176 121.300 0.598 0.000 3.042 158 W HA 0.692 5.352 4.660 -0.000 0.000 0.342 158 W C -0.131 176.610 176.519 0.370 0.000 1.240 158 W CA -1.407 56.147 57.345 0.347 0.000 1.166 158 W CB 2.069 31.502 29.460 -0.046 0.000 1.469 158 W HN 0.950 nan 8.180 nan 0.000 0.579 159 G N 0.583 109.558 108.800 0.291 0.000 2.415 159 G HA2 0.514 4.474 3.960 0.000 0.000 0.269 159 G HA3 0.514 4.474 3.960 0.000 0.000 0.269 159 G C -1.887 172.943 174.900 -0.118 0.000 1.209 159 G CA 0.032 44.998 45.100 -0.223 0.000 0.835 159 G HN 0.342 nan 8.290 nan 0.000 0.534 160 Y N -0.279 119.905 120.300 -0.192 0.000 2.570 160 Y HA 0.401 4.951 4.550 -0.000 0.000 0.345 160 Y C 1.306 177.140 175.900 -0.110 0.000 1.014 160 Y CA -0.995 57.049 58.100 -0.092 0.000 1.063 160 Y CB 2.707 41.142 38.460 -0.043 0.000 1.272 160 Y HN 0.509 nan 8.280 nan 0.000 0.477 161 K N 0.737 121.186 120.400 0.082 0.000 2.166 161 K HA 0.324 4.644 4.320 0.000 0.000 0.201 161 K C 0.351 176.969 176.600 0.030 0.000 1.052 161 K CA 0.710 57.006 56.287 0.014 0.000 0.969 161 K CB 0.459 32.955 32.500 -0.006 0.000 0.761 161 K HN 0.787 nan 8.250 nan 0.000 0.459 162 G N -0.246 108.611 108.800 0.095 0.000 2.720 162 G HA2 0.664 4.624 3.960 0.000 0.000 0.295 162 G HA3 0.664 4.624 3.960 0.000 0.000 0.295 162 G C -1.938 173.010 174.900 0.079 0.000 1.437 162 G CA -0.444 44.687 45.100 0.050 0.000 0.886 162 G HN 0.127 nan 8.290 nan 0.000 0.509 163 A N -0.583 122.221 122.820 -0.028 0.000 2.574 163 A HA 1.070 5.390 4.320 0.000 0.000 0.297 163 A C -0.504 177.033 177.584 -0.079 0.000 1.062 163 A CA 0.063 52.018 52.037 -0.137 0.000 0.686 163 A CB 1.588 20.322 19.000 -0.444 0.000 1.285 163 A HN 2.499 nan 8.150 nan 0.000 0.403 164 A N 0.126 122.906 122.820 -0.067 0.000 2.587 164 A HA 0.990 5.310 4.320 0.000 0.000 0.293 164 A C -0.488 177.092 177.584 -0.007 0.000 1.087 164 A CA 0.010 52.036 52.037 -0.017 0.000 0.692 164 A CB 1.654 20.657 19.000 0.006 0.000 1.291 164 A HN 2.077 nan 8.150 nan 0.000 0.407 165 T N -0.948 113.616 114.554 0.017 0.000 2.802 165 T HA 0.752 5.102 4.350 0.000 0.000 0.311 165 T C -0.134 174.590 174.700 0.041 0.000 1.405 165 T CA 1.105 63.225 62.100 0.034 0.000 1.016 165 T CB 1.174 70.070 68.868 0.047 0.000 1.352 165 T HN 2.894 nan 8.240 nan 0.000 0.498 166 G N 2.334 111.161 108.800 0.046 0.000 2.483 166 G HA2 -0.024 3.936 3.960 0.000 0.000 0.521 166 G HA3 -0.024 3.936 3.960 0.000 0.000 0.521 166 G C 0.283 175.200 174.900 0.027 0.000 1.278 166 G CA 0.479 45.604 45.100 0.042 0.000 0.965 166 G HN 0.978 nan 8.290 nan 0.000 0.504 167 K N -0.297 120.113 120.400 0.018 0.000 2.052 167 K HA -0.056 4.264 4.320 0.000 0.000 0.215 167 K C 2.237 178.834 176.600 -0.006 0.000 1.053 167 K CA 2.948 59.237 56.287 0.003 0.000 0.934 167 K CB -0.764 31.730 32.500 -0.009 0.000 0.717 167 K HN 1.278 nan 8.250 nan 0.000 0.450 168 G N 0.034 108.827 108.800 -0.013 0.000 3.814 168 G HA2 0.012 3.972 3.960 0.000 0.000 0.293 168 G HA3 0.012 3.972 3.960 0.000 0.000 0.293 168 G C 0.772 175.671 174.900 -0.000 0.000 1.243 168 G CA -0.166 44.924 45.100 -0.016 0.000 1.053 168 G HN 0.362 nan 8.290 nan 0.000 0.562 169 R N -0.204 120.302 120.500 0.010 0.000 2.127 169 R HA -0.163 4.177 4.340 0.000 0.000 0.238 169 R C 1.681 177.993 176.300 0.021 0.000 1.134 169 R CA 1.539 57.650 56.100 0.019 0.000 0.975 169 R CB -0.260 30.056 30.300 0.028 0.000 0.865 169 R HN 0.345 nan 8.270 nan 0.000 0.447 170 Q N 1.395 121.206 119.800 0.018 0.000 2.046 170 Q HA -0.034 4.306 4.340 0.000 0.000 0.200 170 Q C 2.347 178.356 176.000 0.016 0.000 0.975 170 Q CA 2.239 58.053 55.803 0.019 0.000 0.836 170 Q CB -0.108 28.639 28.738 0.015 0.000 0.896 170 Q HN 0.361 nan 8.270 nan 0.000 0.428 171 S N 1.205 116.911 115.700 0.010 0.000 2.353 171 S HA -0.227 4.243 4.470 0.000 0.000 0.222 171 S C 2.135 176.746 174.600 0.018 0.000 1.035 171 S CA 1.113 59.319 58.200 0.011 0.000 1.025 171 S CB -0.804 62.398 63.200 0.004 0.000 0.902 171 S HN 0.522 nan 8.310 nan 0.000 0.440 172 A N 2.232 125.063 122.820 0.018 0.000 1.859 172 A HA -0.219 4.101 4.320 0.000 0.000 0.217 172 A C 2.095 179.695 177.584 0.026 0.000 1.198 172 A CA 1.897 53.948 52.037 0.023 0.000 0.629 172 A CB -0.683 18.328 19.000 0.019 0.000 0.830 172 A HN 0.478 nan 8.150 nan 0.000 0.446 173 K N -0.503 119.914 120.400 0.028 0.000 2.113 173 K HA -0.143 4.177 4.320 0.000 0.000 0.208 173 K C 2.316 178.935 176.600 0.031 0.000 1.047 173 K CA 1.178 57.486 56.287 0.036 0.000 0.928 173 K CB -0.382 32.143 32.500 0.043 0.000 0.716 173 K HN 0.488 nan 8.250 nan 0.000 0.446 174 A N 1.830 124.666 122.820 0.025 0.000 1.858 174 A HA -0.205 4.115 4.320 0.000 0.000 0.216 174 A C 2.004 179.601 177.584 0.022 0.000 1.190 174 A CA 1.515 53.565 52.037 0.021 0.000 0.617 174 A CB -0.314 18.696 19.000 0.018 0.000 0.827 174 A HN 0.178 nan 8.150 nan 0.000 0.443 175 E N -0.030 120.185 120.200 0.026 0.000 2.051 175 E HA -0.157 4.193 4.350 0.000 0.000 0.192 175 E C 2.060 178.677 176.600 0.028 0.000 0.991 175 E CA 0.826 57.244 56.400 0.029 0.000 0.799 175 E CB -0.526 29.196 29.700 0.037 0.000 0.748 175 E HN 0.424 nan 8.360 nan 0.000 0.449 176 L N 1.468 122.708 121.223 0.028 0.000 2.042 176 L HA -0.183 4.157 4.340 0.000 0.000 0.210 176 L C 2.195 179.079 176.870 0.022 0.000 1.076 176 L CA 1.610 56.465 54.840 0.025 0.000 0.749 176 L CB -1.230 40.847 42.059 0.030 0.000 0.893 176 L HN 0.225 nan 8.230 nan 0.000 0.432 177 E N -0.369 119.845 120.200 0.023 0.000 2.110 177 E HA -0.222 4.128 4.350 0.000 0.000 0.193 177 E C 2.139 178.746 176.600 0.011 0.000 0.988 177 E CA 0.985 57.395 56.400 0.017 0.000 0.804 177 E CB 0.015 29.724 29.700 0.016 0.000 0.745 177 E HN 0.509 nan 8.360 nan 0.000 0.458 178 K N 0.715 121.123 120.400 0.014 0.000 2.002 178 K HA -0.131 4.189 4.320 0.000 0.000 0.209 178 K C 2.302 178.909 176.600 0.012 0.000 1.048 178 K CA 1.027 57.322 56.287 0.013 0.000 0.930 178 K CB -0.241 32.270 32.500 0.017 0.000 0.714 178 K HN 0.080 nan 8.250 nan 0.000 0.438 179 L N 1.282 122.515 121.223 0.015 0.000 2.013 179 L HA -0.178 4.162 4.340 0.000 0.000 0.212 179 L C 1.456 178.329 176.870 0.004 0.000 1.073 179 L CA 0.811 55.658 54.840 0.012 0.000 0.753 179 L CB -0.697 41.369 42.059 0.012 0.000 0.890 179 L HN -0.018 nan 8.230 nan 0.000 0.432 185 S N 0.603 116.293 115.700 -0.017 0.000 2.638 185 S HA 0.805 5.275 4.470 0.000 0.000 0.298 185 S C 0.982 175.598 174.600 0.027 0.000 1.111 185 S CA -0.074 58.127 58.200 0.002 0.000 1.027 185 S CB 1.627 64.829 63.200 0.002 0.000 1.064 185 S HN 1.253 nan 8.310 nan 0.000 0.525 186 A N 1.875 124.745 122.820 0.083 0.000 1.892 186 A HA -0.141 4.179 4.320 0.000 0.000 0.218 186 A C 2.282 179.991 177.584 0.207 0.000 1.188 186 A CA 1.857 54.026 52.037 0.219 0.000 0.631 186 A CB -0.939 18.247 19.000 0.310 0.000 0.822 186 A HN 0.808 nan 8.150 nan 0.000 0.447 187 R N -0.341 120.253 120.500 0.157 0.000 2.083 187 R HA -0.088 4.252 4.340 0.000 0.000 0.237 187 R C 2.230 178.460 176.300 -0.117 0.000 1.137 187 R CA 1.646 57.754 56.100 0.012 0.000 0.951 187 R CB -0.406 29.903 30.300 0.016 0.000 0.851 187 R HN 0.573 nan 8.270 nan 0.000 0.434 188 E N -0.178 119.964 120.200 -0.097 0.000 2.051 188 E HA -0.118 4.232 4.350 0.000 0.000 0.192 188 E C 1.929 178.431 176.600 -0.164 0.000 0.991 188 E CA 1.459 57.764 56.400 -0.159 0.000 0.799 188 E CB -0.382 29.258 29.700 -0.101 0.000 0.748 188 E HN 0.342 nan 8.360 nan 0.000 0.449 189 A N 0.968 123.732 122.820 -0.094 0.000 1.948 189 A HA -0.184 4.136 4.320 0.000 0.000 0.220 189 A C 2.612 180.123 177.584 -0.122 0.000 1.177 189 A CA 1.742 53.729 52.037 -0.083 0.000 0.636 189 A CB -0.751 18.222 19.000 -0.045 0.000 0.815 189 A HN 0.152 nan 8.150 nan 0.000 0.449 190 V N 0.089 119.896 119.914 -0.179 0.000 2.295 190 V HA -0.311 3.809 4.120 0.000 0.000 0.246 190 V C 2.459 178.428 176.094 -0.209 0.000 1.049 190 V CA 2.478 64.624 62.300 -0.256 0.000 1.024 190 V CB -0.735 30.810 31.823 -0.462 0.000 0.648 190 V HN 0.594 nan 8.190 nan 0.000 0.447 191 K N -0.396 119.838 120.400 -0.276 0.000 2.001 191 K HA -0.223 4.097 4.320 0.000 0.000 0.208 191 K C 2.318 178.842 176.600 -0.127 0.000 1.048 191 K CA 1.494 57.580 56.287 -0.335 0.000 0.932 191 K CB -0.311 31.648 32.500 -0.902 0.000 0.715 191 K HN 0.244 nan 8.250 nan 0.000 0.437 192 Q N 0.713 120.434 119.800 -0.131 0.000 2.152 192 Q HA -0.140 4.200 4.340 0.000 0.000 0.206 192 Q C 1.902 177.937 176.000 0.058 0.000 0.985 192 Q CA 1.931 57.753 55.803 0.032 0.000 0.863 192 Q CB -0.314 28.420 28.738 -0.006 0.000 0.904 192 Q HN 0.395 nan 8.270 nan 0.000 0.422 193 A N -0.325 122.499 122.820 0.008 0.000 1.898 193 A HA -0.007 4.313 4.320 0.000 0.000 0.216 193 A C 2.210 179.849 177.584 0.091 0.000 1.181 193 A CA 1.573 53.626 52.037 0.027 0.000 0.620 193 A CB -0.939 18.050 19.000 -0.019 0.000 0.819 193 A HN 0.423 nan 8.150 nan 0.000 0.442 194 A N -0.107 122.775 122.820 0.103 0.000 1.972 194 A HA -0.156 4.164 4.320 0.000 0.000 0.219 194 A C 2.109 179.875 177.584 0.303 0.000 1.169 194 A CA 1.995 54.156 52.037 0.207 0.000 0.635 194 A CB -0.409 18.679 19.000 0.146 0.000 0.810 194 A HN 0.586 nan 8.150 nan 0.000 0.446 195 K N -0.093 120.445 120.400 0.229 0.000 2.001 195 K HA -0.066 4.254 4.320 0.000 0.000 0.208 195 K C 1.813 178.539 176.600 0.210 0.000 1.048 195 K CA 1.590 58.001 56.287 0.206 0.000 0.932 195 K CB -0.358 32.265 32.500 0.205 0.000 0.715 195 K HN 0.444 nan 8.250 nan 0.000 0.437 196 I N 1.629 122.292 120.570 0.154 0.000 2.248 196 I HA -0.303 3.867 4.170 0.000 0.000 0.248 196 I C 2.170 178.352 176.117 0.108 0.000 1.107 196 I CA 0.803 62.169 61.300 0.110 0.000 1.373 196 I CB -0.311 37.732 38.000 0.073 0.000 1.055 196 I HN 0.248 nan 8.210 nan 0.000 0.418 197 I N -0.089 120.562 120.570 0.135 0.000 2.286 197 I HA -0.284 3.886 4.170 0.000 0.000 0.248 197 I C 2.529 178.648 176.117 0.004 0.000 1.115 197 I CA 1.918 63.254 61.300 0.061 0.000 1.392 197 I CB -1.247 36.813 38.000 0.100 0.000 1.065 197 I HN 0.211 nan 8.210 nan 0.000 0.418 198 Y N 0.597 120.939 120.300 0.069 0.000 2.163 198 Y HA -0.136 4.414 4.550 0.000 0.000 0.288 198 Y C 1.544 177.485 175.900 0.068 0.000 1.136 198 Y CA 0.503 58.676 58.100 0.121 0.000 1.147 198 Y CB -0.514 38.056 38.460 0.183 0.000 0.987 198 Y HN 0.001 nan 8.280 nan 0.000 0.509 202 H N 0.474 119.411 119.070 -0.223 0.000 2.551 202 H HA 0.263 4.819 4.556 0.000 0.000 0.266 202 H C 1.438 176.654 175.328 -0.186 0.000 0.977 202 H CA 1.617 57.452 56.048 -0.356 0.000 1.163 202 H CB 0.256 29.567 29.762 -0.752 0.000 1.381 202 H HN 0.385 nan 8.280 nan 0.000 0.581 203 E N 0.353 120.428 120.200 -0.209 0.000 2.204 203 E HA -0.096 4.254 4.350 0.000 0.000 0.194 203 E C 0.645 177.126 176.600 -0.199 0.000 0.989 203 E CA 1.093 57.381 56.400 -0.186 0.000 0.824 203 E CB -0.102 29.556 29.700 -0.069 0.000 0.756 203 E HN 0.611 nan 8.360 nan 0.000 0.477 204 D N -0.794 119.500 120.400 -0.176 0.000 2.346 204 D HA 0.055 4.695 4.640 0.000 0.000 0.248 204 D C 0.191 176.394 176.300 -0.162 0.000 1.173 204 D CA 0.311 54.234 54.000 -0.129 0.000 0.878 204 D CB -0.145 40.606 40.800 -0.082 0.000 0.919 204 D HN 0.143 nan 8.370 nan 0.000 0.513 205 N N -0.011 118.517 118.700 -0.286 0.000 2.066 205 N HA -0.073 4.667 4.740 0.000 0.000 0.223 205 N C -0.798 174.448 175.510 -0.441 0.000 1.403 205 N CA -0.232 52.652 53.050 -0.277 0.000 0.766 205 N CB 0.326 38.689 38.487 -0.207 0.000 1.207 205 N HN -0.031 nan 8.380 nan 0.000 0.545 206 K N 1.196 121.312 120.400 -0.473 0.000 2.166 206 K HA -0.052 4.268 4.320 0.000 0.000 0.258 206 K C -0.962 175.580 176.600 -0.096 0.000 1.207 206 K CA 0.496 56.572 56.287 -0.351 0.000 1.227 206 K CB -0.026 32.371 32.500 -0.171 0.000 0.872 206 K HN 0.048 nan 8.250 nan 0.000 0.426 207 D N 3.132 123.649 120.400 0.194 0.000 2.299 207 D HA 0.538 5.178 4.640 0.000 0.000 0.243 207 D C -0.683 175.722 176.300 0.175 0.000 0.982 207 D CA -0.761 53.349 54.000 0.183 0.000 0.924 207 D CB 0.884 41.719 40.800 0.059 0.000 1.238 207 D HN 0.449 nan 8.370 nan 0.000 0.484 208 F N -0.747 119.078 119.950 -0.207 0.000 2.706 208 F HA 0.674 5.201 4.527 -0.000 0.000 0.328 208 F C -0.899 174.777 175.800 -0.206 0.000 1.123 208 F CA -0.991 56.861 58.000 -0.246 0.000 0.978 208 F CB 1.403 40.120 39.000 -0.472 0.000 1.404 208 F HN 0.184 nan 8.300 nan 0.000 0.497 209 E N 1.529 121.642 120.200 -0.145 0.000 2.256 209 E HA 0.459 4.809 4.350 0.000 0.000 0.268 209 E C -2.070 174.515 176.600 -0.024 0.000 0.877 209 E CA -1.081 55.192 56.400 -0.211 0.000 0.757 209 E CB 2.434 32.089 29.700 -0.075 0.000 1.183 209 E HN 0.769 nan 8.360 nan 0.000 0.418 210 L N 3.428 124.603 121.223 -0.081 0.000 2.350 210 L HA 0.432 4.772 4.340 0.000 0.000 0.275 210 L C -0.775 176.147 176.870 0.086 0.000 1.099 210 L CA 0.234 55.130 54.840 0.093 0.000 0.808 210 L CB 1.254 43.398 42.059 0.142 0.000 1.149 210 L HN 0.629 nan 8.230 nan 0.000 0.442 211 E N 4.884 125.153 120.200 0.114 0.000 2.263 211 E HA 0.530 4.880 4.350 0.000 0.000 0.268 211 E C -1.591 175.077 176.600 0.114 0.000 0.884 211 E CA -0.463 56.012 56.400 0.125 0.000 0.766 211 E CB 1.418 31.204 29.700 0.144 0.000 1.196 211 E HN 0.633 nan 8.360 nan 0.000 0.416 212 I N 2.063 122.689 120.570 0.093 0.000 2.785 212 I HA 0.481 4.651 4.170 0.000 0.000 0.302 212 I C -0.406 175.697 176.117 -0.023 0.000 1.069 212 I CA -0.757 60.558 61.300 0.023 0.000 1.045 212 I CB 2.219 40.178 38.000 -0.067 0.000 1.236 212 I HN 0.513 nan 8.210 nan 0.000 0.429 213 S N 3.010 118.681 115.700 -0.049 0.000 2.570 213 S HA 0.813 5.283 4.470 0.000 0.000 0.270 213 S C -1.908 172.773 174.600 0.135 0.000 1.149 213 S CA -0.690 57.423 58.200 -0.144 0.000 0.837 213 S CB 2.546 65.467 63.200 -0.465 0.000 1.124 213 S HN 0.804 nan 8.310 nan 0.000 0.465 214 W N -0.581 120.576 121.300 -0.238 0.000 3.005 214 W HA 0.770 5.430 4.660 0.000 0.000 0.343 214 W C -2.000 174.452 176.519 -0.112 0.000 1.243 214 W CA -2.102 55.172 57.345 -0.118 0.000 1.186 214 W CB 0.633 30.023 29.460 -0.118 0.000 1.453 214 W HN 1.164 nan 8.180 nan 0.000 0.575 215 C N 3.024 122.331 119.300 0.011 0.000 2.679 215 C HA 0.716 5.176 4.460 0.000 0.000 0.354 215 C C -0.937 173.956 174.990 -0.162 0.000 1.067 215 C CA 0.030 58.983 59.018 -0.109 0.000 1.317 215 C CB 0.157 27.966 27.740 0.114 0.000 1.843 215 C HN 0.746 nan 8.230 nan 0.000 0.459 216 S N 4.224 119.717 115.700 -0.346 0.000 2.538 216 S HA 0.490 4.960 4.470 0.000 0.000 0.288 216 S C 0.514 174.983 174.600 -0.218 0.000 1.108 216 S CA -0.624 57.415 58.200 -0.269 0.000 0.971 216 S CB 1.401 64.373 63.200 -0.379 0.000 1.041 216 S HN 0.965 nan 8.310 nan 0.000 0.483 217 L N 5.057 126.207 121.223 -0.122 0.000 2.079 217 L HA 0.040 4.380 4.340 0.000 0.000 0.210 217 L C 1.804 178.612 176.870 -0.104 0.000 1.081 217 L CA 2.585 57.373 54.840 -0.087 0.000 0.752 217 L CB -0.652 41.378 42.059 -0.048 0.000 0.896 217 L HN 0.812 nan 8.230 nan 0.000 0.433 218 S N -1.743 113.884 115.700 -0.121 0.000 2.582 218 S HA 0.457 4.927 4.470 0.000 0.000 0.249 218 S C 1.009 175.516 174.600 -0.155 0.000 1.072 218 S CA -0.093 58.043 58.200 -0.107 0.000 1.115 218 S CB -0.201 62.957 63.200 -0.070 0.000 0.790 218 S HN 0.423 nan 8.310 nan 0.000 0.459 219 G N 0.638 109.386 108.800 -0.087 0.000 3.815 219 G HA2 0.380 4.340 3.960 0.000 0.000 0.265 219 G HA3 0.380 4.340 3.960 0.000 0.000 0.265 219 G C -0.114 174.796 174.900 0.018 0.000 1.026 219 G CA -0.340 44.745 45.100 -0.026 0.000 0.868 219 G HN 0.469 nan 8.290 nan 0.000 0.476 220 L N 1.192 122.403 121.223 -0.020 0.000 2.325 220 L HA 0.449 4.789 4.340 0.000 0.000 0.278 220 L C 0.015 176.900 176.870 0.025 0.000 1.023 220 L CA -1.279 53.582 54.840 0.035 0.000 0.811 220 L CB 1.734 43.805 42.059 0.020 0.000 1.249 220 L HN 0.142 nan 8.230 nan 0.000 0.431 221 H N 4.280 123.355 119.070 0.009 0.000 2.722 221 H HA 0.324 4.880 4.556 -0.000 0.000 0.328 221 H C -1.254 174.098 175.328 0.039 0.000 1.067 221 H CA 0.181 56.233 56.048 0.008 0.000 1.447 221 H CB 0.774 30.527 29.762 -0.014 0.000 1.469 221 H HN 0.569 nan 8.280 nan 0.000 0.544 222 K N 4.337 124.483 120.400 -0.424 0.000 2.508 222 K HA 0.245 4.565 4.320 0.000 0.000 0.260 222 K C -1.143 175.388 176.600 -0.116 0.000 0.949 222 K CA -0.800 55.429 56.287 -0.097 0.000 0.834 222 K CB 1.841 34.377 32.500 0.059 0.000 1.365 222 K HN 0.213 nan 8.250 nan 0.000 0.437 223 F N 0.840 120.813 119.950 0.038 0.000 2.375 223 F HA 0.220 4.747 4.527 -0.000 0.000 0.333 223 F C 0.458 176.307 175.800 0.082 0.000 1.104 223 F CA -0.669 57.369 58.000 0.063 0.000 1.149 223 F CB 1.103 40.143 39.000 0.065 0.000 1.190 223 F HN 0.031 nan 8.300 nan 0.000 0.533 224 V N 3.667 123.655 119.914 0.124 0.000 2.432 224 V HA 0.321 4.441 4.120 0.000 0.000 0.271 224 V C -0.179 175.945 176.094 0.050 0.000 1.046 224 V CA -0.536 61.739 62.300 -0.041 0.000 0.945 224 V CB 0.651 32.305 31.823 -0.283 0.000 0.992 224 V HN 0.690 nan 8.190 nan 0.000 0.471 225 K N 2.587 123.016 120.400 0.048 0.000 2.409 225 K HA 0.803 5.123 4.320 0.000 0.000 0.252 225 K C 0.891 177.500 176.600 0.015 0.000 1.036 225 K CA -0.210 56.103 56.287 0.043 0.000 0.871 225 K CB 1.581 34.118 32.500 0.063 0.000 1.374 225 K HN 0.756 nan 8.250 nan 0.000 0.459 226 G N 1.319 110.126 108.800 0.011 0.000 2.684 226 G HA2 -0.406 3.554 3.960 0.000 0.000 0.332 226 G HA3 -0.406 3.554 3.960 0.000 0.000 0.332 226 G C 0.497 175.393 174.900 -0.007 0.000 1.306 226 G CA 1.082 46.184 45.100 0.004 0.000 1.002 226 G HN 0.751 nan 8.290 nan 0.000 0.545 227 D N -0.240 120.158 120.400 -0.005 0.000 2.116 227 D HA -0.088 4.552 4.640 0.000 0.000 0.193 227 D C 2.480 178.762 176.300 -0.030 0.000 0.998 227 D CA 1.592 55.585 54.000 -0.012 0.000 0.836 227 D CB -0.353 40.445 40.800 -0.004 0.000 0.951 227 D HN 0.309 nan 8.370 nan 0.000 0.449 228 L N 0.209 121.407 121.223 -0.042 0.000 2.131 228 L HA -0.061 4.279 4.340 0.000 0.000 0.210 228 L C 1.957 178.757 176.870 -0.117 0.000 1.092 228 L CA 1.091 55.875 54.840 -0.094 0.000 0.759 228 L CB -0.481 41.502 42.059 -0.127 0.000 0.903 228 L HN 0.026 nan 8.230 nan 0.000 0.435 229 L N -0.813 120.362 121.223 -0.080 0.000 2.007 229 L HA -0.165 4.175 4.340 0.000 0.000 0.205 229 L C 2.536 179.385 176.870 -0.037 0.000 1.073 229 L CA 1.888 56.691 54.840 -0.062 0.000 0.744 229 L CB -0.929 41.113 42.059 -0.027 0.000 0.898 229 L HN 0.359 nan 8.230 nan 0.000 0.435 230 Q N 0.205 119.990 119.800 -0.025 0.000 2.061 230 Q HA -0.296 4.044 4.340 0.000 0.000 0.204 230 Q C 2.233 178.223 176.000 -0.017 0.000 0.984 230 Q CA 2.314 58.108 55.803 -0.016 0.000 0.846 230 Q CB -0.453 28.277 28.738 -0.013 0.000 0.902 230 Q HN 0.682 nan 8.270 nan 0.000 0.421 231 E N -1.191 118.993 120.200 -0.026 0.000 2.171 231 E HA -0.239 4.111 4.350 0.000 0.000 0.197 231 E C 1.493 178.086 176.600 -0.012 0.000 0.997 231 E CA 1.181 57.569 56.400 -0.021 0.000 0.810 231 E CB -0.179 29.496 29.700 -0.042 0.000 0.738 231 E HN 0.446 nan 8.360 nan 0.000 0.467 232 A N 0.769 123.566 122.820 -0.039 0.000 1.935 232 A HA 0.021 4.341 4.320 0.000 0.000 0.214 232 A C 2.125 179.725 177.584 0.027 0.000 1.178 232 A CA 0.530 52.551 52.037 -0.027 0.000 0.640 232 A CB -0.325 18.625 19.000 -0.084 0.000 0.825 232 A HN 0.292 nan 8.150 nan 0.000 0.447 233 I N 0.286 120.860 120.570 0.006 0.000 2.163 233 I HA -0.271 3.899 4.170 0.000 0.000 0.243 233 I C 1.881 177.920 176.117 -0.129 0.000 1.085 233 I CA 1.610 62.898 61.300 -0.020 0.000 1.347 233 I CB -0.447 37.569 38.000 0.026 0.000 1.044 233 I HN 0.303 nan 8.210 nan 0.000 0.408 234 D N 0.676 121.044 120.400 -0.053 0.000 2.097 234 D HA -0.242 4.398 4.640 0.000 0.000 0.195 234 D C 1.982 178.245 176.300 -0.062 0.000 0.989 234 D CA 1.350 55.314 54.000 -0.060 0.000 0.827 234 D CB -0.561 40.230 40.800 -0.015 0.000 0.966 234 D HN 0.268 nan 8.370 nan 0.000 0.456 235 F N 1.610 121.478 119.950 -0.136 0.000 2.236 235 F HA -0.251 4.276 4.527 0.000 0.000 0.302 235 F C 2.079 177.780 175.800 -0.165 0.000 1.073 235 F CA 1.466 59.393 58.000 -0.122 0.000 1.336 235 F CB 0.058 39.000 39.000 -0.097 0.000 1.040 235 F HN -0.072 nan 8.300 nan 0.000 0.507 236 A N -0.367 122.346 122.820 -0.178 0.000 1.850 236 A HA -0.101 4.219 4.320 0.000 0.000 0.212 236 A C 2.106 179.399 177.584 -0.485 0.000 1.208 236 A CA 0.952 52.749 52.037 -0.399 0.000 0.609 236 A CB -0.827 17.740 19.000 -0.721 0.000 0.860 236 A HN 0.360 nan 8.150 nan 0.000 0.448 237 Q N -0.100 119.369 119.800 -0.551 0.000 2.268 237 Q HA -0.244 4.096 4.340 0.000 0.000 0.210 237 Q C 1.973 177.860 176.000 -0.188 0.000 0.988 237 Q CA 2.027 57.648 55.803 -0.304 0.000 0.883 237 Q CB -0.279 28.344 28.738 -0.191 0.000 0.911 237 Q HN 0.785 nan 8.270 nan 0.000 0.430 238 K N 0.680 120.947 120.400 -0.223 0.000 2.116 238 K HA -0.086 4.234 4.320 0.000 0.000 0.203 238 K C 1.164 177.633 176.600 -0.217 0.000 1.052 238 K CA 0.905 57.074 56.287 -0.197 0.000 0.952 238 K CB 0.208 32.580 32.500 -0.214 0.000 0.729 238 K HN 0.130 nan 8.250 nan 0.000 0.446 239 E N 0.283 120.302 120.200 -0.301 0.000 2.465 239 E HA -0.032 4.318 4.350 0.000 0.000 0.191 239 E C 0.959 177.476 176.600 -0.137 0.000 1.053 239 E CA -0.091 56.157 56.400 -0.253 0.000 0.869 239 E CB 0.307 29.782 29.700 -0.375 0.000 0.977 239 E HN 0.222 nan 8.360 nan 0.000 0.483 240 I N 0.915 121.423 120.570 -0.103 0.000 3.684 240 I HA 0.030 4.200 4.170 0.000 0.000 0.304 240 I C -0.185 175.927 176.117 -0.007 0.000 1.278 240 I CA 0.304 61.596 61.300 -0.013 0.000 1.272 240 I CB -0.019 38.014 38.000 0.056 0.000 1.029 240 I HN -0.079 nan 8.210 nan 0.000 0.458 241 N N 0.000 118.676 118.700 -0.039 0.000 1.763 241 N HA 0.000 4.740 4.740 0.000 0.000 0.220 241 N CA 0.000 53.033 53.050 -0.028 0.000 0.885 241 N CB 0.000 38.472 38.487 -0.024 0.000 1.341 241 N HN 0.000 nan 8.380 nan 0.000 0.667