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 3h9g_1_A DATA FIRST_RESID 1 DATA SEQUENCE MDYILGRYVK IARYGSGGLV GGGGKEQYVE NLVLWENIIK TAYCFITPSS DATA SEQUENCE YTAALETANI PEKDFSNCFR FLKENFFIIP GEYNNSXXNN RYSRNFLHYQ DATA SEQUENCE SYGANPVLVQ DKLKNAKVVI LGCGGIGNHV SVILATSGIG EIILIDNDQI DATA SEQUENCE ENTNLTRQVL FSEDDVGKNK TEVIKRELLK RNSEISVSEI ALNINDYTDL DATA SEQUENCE HKVPEADIWV VSADHPFNLI NWVNKYCVRA NQPYINAGYV NDIAVFGPLY DATA SEQUENCE VPGKTGCYEC QKVVADLYGS EKENIDHKIK LINSRFKPAT FAPVNNVAAA DATA SEQUENCE LCAADVIKFI GKYSEPLSLN KRIGIWSDEI KIHSQNMGRS PVCSVCGN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.294 176.300 -0.010 0.000 1.140 1 M CA 0.000 55.286 55.300 -0.024 0.000 0.988 1 M CB 0.000 32.636 32.600 0.060 0.000 1.302 2 D N 0.929 121.295 120.400 -0.056 0.000 2.302 2 D HA 0.516 5.084 4.640 -0.120 0.000 0.248 2 D C -1.060 175.164 176.300 -0.127 0.000 1.094 2 D CA 0.350 54.371 54.000 0.035 0.000 0.897 2 D CB 0.679 41.511 40.800 0.055 0.000 1.200 2 D HN 0.345 nan 8.370 nan 0.000 0.429 3 Y N -0.009 120.443 120.300 0.253 0.000 2.509 3 Y HA 0.578 5.055 4.550 -0.121 0.000 0.341 3 Y C -0.084 175.977 175.900 0.268 0.000 1.038 3 Y CA -1.209 57.009 58.100 0.198 0.000 1.089 3 Y CB 2.027 40.579 38.460 0.153 0.000 1.241 3 Y HN 0.368 nan 8.280 nan 0.000 0.468 4 I N 2.426 123.169 120.570 0.288 0.000 2.619 4 I HA 0.326 4.424 4.170 -0.120 0.000 0.292 4 I C -1.614 174.591 176.117 0.146 0.000 1.100 4 I CA -1.161 60.277 61.300 0.230 0.000 1.043 4 I CB 1.471 39.557 38.000 0.143 0.000 1.239 4 I HN 0.522 nan 8.210 nan 0.000 0.420 5 L N 6.873 128.180 121.223 0.139 0.000 2.462 5 L HA 0.406 4.674 4.340 -0.120 0.000 0.272 5 L C 0.624 177.453 176.870 -0.069 0.000 1.166 5 L CA 0.556 55.418 54.840 0.036 0.000 0.880 5 L CB 0.690 42.783 42.059 0.057 0.000 1.142 5 L HN 0.661 nan 8.230 nan 0.000 0.473 6 G N 4.410 113.073 108.800 -0.227 0.000 2.441 6 G HA2 0.108 3.996 3.960 -0.120 0.000 0.243 6 G HA3 0.108 3.996 3.960 -0.120 0.000 0.243 6 G C 0.751 175.299 174.900 -0.587 0.000 1.281 6 G CA -0.558 44.203 45.100 -0.565 0.000 0.854 6 G HN 0.721 nan 8.290 nan 0.000 0.560 7 R N 1.394 121.703 120.500 -0.318 0.000 2.159 7 R HA -0.149 4.119 4.340 -0.120 0.000 0.237 7 R C 1.737 177.960 176.300 -0.128 0.000 1.131 7 R CA 1.275 57.298 56.100 -0.128 0.000 0.982 7 R CB -0.673 29.646 30.300 0.031 0.000 0.868 7 R HN 0.920 nan 8.270 nan 0.000 0.453 8 Y N -0.259 120.075 120.300 0.056 0.000 2.502 8 Y HA 0.215 4.695 4.550 -0.116 0.000 0.295 8 Y C 0.764 176.669 175.900 0.008 0.000 1.193 8 Y CA -1.055 57.072 58.100 0.046 0.000 1.295 8 Y CB -0.655 37.847 38.460 0.070 0.000 1.059 8 Y HN -0.203 nan 8.280 nan 0.000 0.514 9 V N 1.033 120.804 119.914 -0.239 0.000 2.439 9 V HA 0.592 4.640 4.120 -0.120 0.000 0.282 9 V C -0.496 175.513 176.094 -0.142 0.000 1.039 9 V CA -1.305 60.858 62.300 -0.228 0.000 0.913 9 V CB 1.214 32.798 31.823 -0.398 0.000 0.983 9 V HN 0.402 nan 8.190 nan 0.000 0.460 10 K N 6.527 126.860 120.400 -0.112 0.000 2.443 10 K HA 0.851 5.099 4.320 -0.120 0.000 0.251 10 K C -1.023 175.562 176.600 -0.025 0.000 0.972 10 K CA -0.984 55.277 56.287 -0.043 0.000 0.833 10 K CB 2.770 35.271 32.500 0.002 0.000 1.317 10 K HN 0.811 nan 8.250 nan 0.000 0.441 11 I N -2.670 117.932 120.570 0.053 0.000 3.074 11 I HA 0.871 4.969 4.170 -0.120 0.000 0.310 11 I C -1.616 174.643 176.117 0.237 0.000 1.153 11 I CA -0.935 60.469 61.300 0.173 0.000 0.993 11 I CB 1.610 39.727 38.000 0.195 0.000 1.237 11 I HN 0.921 nan 8.210 nan 0.000 0.443 12 A N 2.157 125.186 122.820 0.348 0.000 2.577 12 A HA 0.815 5.063 4.320 -0.120 0.000 0.297 12 A C -0.233 177.420 177.584 0.115 0.000 1.060 12 A CA -0.292 51.894 52.037 0.248 0.000 0.697 12 A CB 1.343 20.403 19.000 0.101 0.000 1.281 12 A HN 1.438 nan 8.150 nan 0.000 0.402 13 R N 0.453 120.991 120.500 0.063 0.000 2.537 13 R HA 0.587 4.855 4.340 -0.120 0.000 0.280 13 R C -0.652 175.614 176.300 -0.057 0.000 1.058 13 R CA 0.765 56.714 56.100 -0.252 0.000 1.057 13 R CB -0.102 30.183 30.300 -0.026 0.000 0.973 13 R HN 1.851 nan 8.270 nan 0.000 0.438 14 Y N 0.758 120.873 120.300 -0.308 0.000 2.457 14 Y HA 0.410 4.889 4.550 -0.118 0.000 0.322 14 Y C 0.752 176.610 175.900 -0.071 0.000 1.218 14 Y CA 0.402 58.407 58.100 -0.159 0.000 1.116 14 Y CB 1.162 39.545 38.460 -0.129 0.000 1.335 14 Y HN 1.468 nan 8.280 nan 0.000 0.452 15 G N 2.616 111.104 108.800 -0.519 0.000 2.596 15 G HA2 -0.356 3.532 3.960 -0.120 0.000 0.295 15 G HA3 -0.356 3.532 3.960 -0.120 0.000 0.295 15 G C 0.977 175.824 174.900 -0.088 0.000 1.240 15 G CA 0.944 45.860 45.100 -0.307 0.000 0.985 15 G HN 1.745 nan 8.290 nan 0.000 0.555 16 S N 0.219 115.940 115.700 0.034 0.000 2.603 16 S HA 0.493 4.891 4.470 -0.120 0.000 0.220 16 S C 1.373 175.934 174.600 -0.065 0.000 0.967 16 S CA 1.090 59.281 58.200 -0.014 0.000 0.920 16 S CB 0.379 63.584 63.200 0.007 0.000 0.773 16 S HN 2.094 nan 8.310 nan 0.000 0.529 17 G N 0.058 108.780 108.800 -0.131 0.000 3.385 17 G HA2 0.668 4.556 3.960 -0.120 0.000 0.179 17 G HA3 0.668 4.556 3.960 -0.120 0.000 0.179 17 G C -0.074 174.331 174.900 -0.825 0.000 1.433 17 G CA -0.008 44.901 45.100 -0.317 0.000 1.086 17 G HN 0.954 nan 8.290 nan 0.000 0.763 18 G N -1.251 106.898 108.800 -1.085 0.000 2.495 18 G HA2 0.520 4.408 3.960 -0.120 0.000 0.294 18 G HA3 0.520 4.408 3.960 -0.120 0.000 0.294 18 G C -1.775 172.846 174.900 -0.466 0.000 1.397 18 G CA -0.817 43.520 45.100 -1.272 0.000 0.790 18 G HN 0.558 nan 8.290 nan 0.000 0.486 19 L N -0.150 121.024 121.223 -0.083 0.000 2.343 19 L HA 0.703 4.971 4.340 -0.120 0.000 0.275 19 L C -0.262 176.795 176.870 0.311 0.000 1.056 19 L CA -1.092 53.829 54.840 0.134 0.000 0.804 19 L CB 1.864 43.923 42.059 0.001 0.000 1.203 19 L HN 0.256 nan 8.230 nan 0.000 0.440 20 V N 1.526 121.602 119.914 0.270 0.000 2.409 20 V HA 0.837 4.885 4.120 -0.120 0.000 0.290 20 V C 0.312 176.377 176.094 -0.049 0.000 1.017 20 V CA -0.430 61.980 62.300 0.183 0.000 0.841 20 V CB 0.737 32.788 31.823 0.380 0.000 1.003 20 V HN 1.028 nan 8.190 nan 0.000 0.426 21 G N 3.344 111.985 108.800 -0.265 0.000 2.699 21 G HA2 0.378 4.266 3.960 -0.120 0.000 0.686 21 G HA3 0.378 4.266 3.960 -0.120 0.000 0.686 21 G C -0.172 174.711 174.900 -0.029 0.000 1.301 21 G CA -0.328 44.578 45.100 -0.323 0.000 0.816 21 G HN 1.444 nan 8.290 nan 0.000 0.595 22 G N -0.763 108.059 108.800 0.037 0.000 2.542 22 G HA2 1.024 4.912 3.960 -0.120 0.000 0.311 22 G HA3 1.024 4.912 3.960 -0.120 0.000 0.311 22 G C 0.691 175.650 174.900 0.100 0.000 1.298 22 G CA 1.221 46.360 45.100 0.065 0.000 0.973 22 G HN 2.724 nan 8.290 nan 0.000 0.487 23 G N 0.272 109.121 108.800 0.082 0.000 2.482 23 G HA2 0.268 4.156 3.960 -0.120 0.000 0.214 23 G HA3 0.268 4.156 3.960 -0.120 0.000 0.214 23 G C 1.290 176.245 174.900 0.093 0.000 1.271 23 G CA 0.401 45.554 45.100 0.089 0.000 0.944 23 G HN 1.776 nan 8.290 nan 0.000 0.568 24 G N -0.157 108.700 108.800 0.095 0.000 2.450 24 G HA2 -0.080 3.808 3.960 -0.120 0.000 0.220 24 G HA3 -0.080 3.808 3.960 -0.120 0.000 0.220 24 G C 1.459 176.411 174.900 0.087 0.000 1.130 24 G CA 1.768 46.923 45.100 0.092 0.000 0.760 24 G HN 0.681 nan 8.290 nan 0.000 0.557 25 K N 0.812 121.270 120.400 0.097 0.000 2.459 25 K HA 0.056 4.303 4.320 -0.120 0.000 0.193 25 K C 0.849 177.597 176.600 0.246 0.000 1.030 25 K CA -0.224 56.140 56.287 0.129 0.000 1.026 25 K CB 0.113 32.692 32.500 0.132 0.000 0.809 25 K HN 0.529 nan 8.250 nan 0.000 0.504 26 E N 2.683 123.004 120.200 0.202 0.000 2.694 26 E HA -0.131 4.147 4.350 -0.120 0.000 0.250 26 E C -0.613 176.117 176.600 0.216 0.000 0.963 26 E CA 0.567 57.081 56.400 0.190 0.000 0.949 26 E CB 0.422 30.180 29.700 0.097 0.000 0.911 26 E HN 0.046 nan 8.360 nan 0.000 0.500 27 Q N 3.918 123.894 119.800 0.292 0.000 2.337 27 Q HA 0.171 4.439 4.340 -0.120 0.000 0.266 27 Q C -1.091 175.077 176.000 0.279 0.000 1.023 27 Q CA -0.813 55.176 55.803 0.310 0.000 0.829 27 Q CB 1.712 30.735 28.738 0.474 0.000 1.306 27 Q HN 0.570 nan 8.270 nan 0.000 0.449 28 Y N 1.838 122.201 120.300 0.105 0.000 2.385 28 Y HA 0.375 4.853 4.550 -0.120 0.000 0.341 28 Y C -0.923 175.008 175.900 0.052 0.000 0.965 28 Y CA -0.997 57.141 58.100 0.063 0.000 1.180 28 Y CB 0.989 39.495 38.460 0.076 0.000 1.139 28 Y HN 0.421 nan 8.280 nan 0.000 0.502 29 V N 6.872 126.548 119.914 -0.396 0.000 2.383 29 V HA 0.473 4.520 4.120 -0.120 0.000 0.275 29 V C 0.787 176.430 176.094 -0.752 0.000 1.036 29 V CA 0.777 62.818 62.300 -0.432 0.000 0.889 29 V CB 0.507 32.225 31.823 -0.176 0.000 0.985 29 V HN 1.044 nan 8.190 nan 0.000 0.459 30 E N 4.835 124.626 120.200 -0.681 0.000 2.047 30 E HA -0.144 4.134 4.350 -0.120 0.000 0.191 30 E C 1.227 177.677 176.600 -0.251 0.000 0.987 30 E CA 1.277 57.352 56.400 -0.543 0.000 0.799 30 E CB -0.435 29.113 29.700 -0.254 0.000 0.752 30 E HN 0.871 nan 8.360 nan 0.000 0.449 31 N N 0.208 118.813 118.700 -0.157 0.000 2.483 31 N HA 0.117 4.785 4.740 -0.120 0.000 0.264 31 N C 0.841 176.351 175.510 0.000 0.000 1.197 31 N CA -0.197 52.816 53.050 -0.061 0.000 0.927 31 N CB 0.760 39.221 38.487 -0.043 0.000 1.065 31 N HN 0.232 nan 8.380 nan 0.000 0.461 32 L N 6.131 127.376 121.223 0.035 0.000 2.072 32 L HA -0.041 4.227 4.340 -0.120 0.000 0.205 32 L C 2.402 179.370 176.870 0.163 0.000 1.079 32 L CA 1.470 56.387 54.840 0.128 0.000 0.752 32 L CB -0.636 41.478 42.059 0.093 0.000 0.906 32 L HN 0.672 nan 8.230 nan 0.000 0.436 33 V N -1.150 118.812 119.914 0.080 0.000 2.407 33 V HA -0.238 3.810 4.120 -0.120 0.000 0.248 33 V C 2.409 178.527 176.094 0.040 0.000 1.055 33 V CA 2.518 64.850 62.300 0.053 0.000 1.049 33 V CB -0.748 31.092 31.823 0.028 0.000 0.662 33 V HN 0.434 nan 8.190 nan 0.000 0.455 34 L N -1.422 119.822 121.223 0.036 0.000 2.072 34 L HA -0.037 4.231 4.340 -0.120 0.000 0.205 34 L C 2.233 179.113 176.870 0.017 0.000 1.079 34 L CA 2.251 57.091 54.840 0.000 0.000 0.752 34 L CB -0.772 41.262 42.059 -0.041 0.000 0.906 34 L HN 0.714 nan 8.230 nan 0.000 0.436 35 W N 0.976 122.209 121.300 -0.111 0.000 2.355 35 W HA -0.184 4.403 4.660 -0.121 0.000 0.309 35 W C 2.298 178.787 176.519 -0.050 0.000 1.206 35 W CA 2.079 59.364 57.345 -0.100 0.000 1.284 35 W CB -0.161 29.248 29.460 -0.084 0.000 1.145 35 W HN 0.239 nan 8.180 nan 0.000 0.502 36 E N -0.096 120.034 120.200 -0.118 0.000 2.110 36 E HA -0.249 4.029 4.350 -0.120 0.000 0.193 36 E C 1.821 178.283 176.600 -0.230 0.000 0.988 36 E CA 1.430 57.650 56.400 -0.300 0.000 0.804 36 E CB -0.428 29.229 29.700 -0.073 0.000 0.745 36 E HN 0.270 nan 8.360 nan 0.000 0.458 37 N N 0.766 119.397 118.700 -0.114 0.000 2.166 37 N HA -0.115 4.553 4.740 -0.120 0.000 0.186 37 N C 1.739 177.205 175.510 -0.074 0.000 1.019 37 N CA 0.840 53.853 53.050 -0.061 0.000 0.856 37 N CB -0.103 38.375 38.487 -0.015 0.000 0.993 37 N HN 0.171 nan 8.380 nan 0.000 0.426 38 I N 0.330 120.817 120.570 -0.138 0.000 2.315 38 I HA -0.187 3.911 4.170 -0.120 0.000 0.248 38 I C 1.696 177.742 176.117 -0.118 0.000 1.117 38 I CA 0.764 62.002 61.300 -0.105 0.000 1.404 38 I CB -0.152 37.775 38.000 -0.123 0.000 1.071 38 I HN 0.068 nan 8.210 nan 0.000 0.419 39 I N 0.631 121.025 120.570 -0.294 0.000 2.226 39 I HA -0.283 3.815 4.170 -0.120 0.000 0.245 39 I C 2.415 178.481 176.117 -0.085 0.000 1.100 39 I CA 1.485 62.623 61.300 -0.270 0.000 1.374 39 I CB -0.387 37.304 38.000 -0.515 0.000 1.057 39 I HN 0.126 nan 8.210 nan 0.000 0.413 40 K N -0.015 120.341 120.400 -0.073 0.000 2.025 40 K HA -0.167 4.081 4.320 -0.120 0.000 0.207 40 K C 2.293 179.005 176.600 0.188 0.000 1.049 40 K CA 1.944 58.250 56.287 0.032 0.000 0.933 40 K CB -0.402 32.105 32.500 0.012 0.000 0.714 40 K HN 0.283 nan 8.250 nan 0.000 0.438 41 T N 0.316 114.974 114.554 0.174 0.000 2.737 41 T HA -0.092 4.186 4.350 -0.120 0.000 0.265 41 T C 1.959 176.865 174.700 0.344 0.000 1.038 41 T CA 1.357 63.605 62.100 0.247 0.000 1.144 41 T CB -0.216 68.625 68.868 -0.045 0.000 0.866 41 T HN 0.243 nan 8.240 nan 0.000 0.434 42 A N -0.016 122.947 122.820 0.239 0.000 1.940 42 A HA -0.061 4.187 4.320 -0.120 0.000 0.219 42 A C 2.158 179.903 177.584 0.268 0.000 1.176 42 A CA 1.944 54.131 52.037 0.250 0.000 0.631 42 A CB -1.344 17.724 19.000 0.114 0.000 0.814 42 A HN 0.767 nan 8.150 nan 0.000 0.446 43 Y N 0.346 120.698 120.300 0.087 0.000 2.207 43 Y HA -0.294 4.183 4.550 -0.121 0.000 0.287 43 Y C 2.362 178.292 175.900 0.051 0.000 1.156 43 Y CA 1.604 59.733 58.100 0.048 0.000 1.182 43 Y CB -0.690 37.773 38.460 0.005 0.000 0.979 43 Y HN 0.377 nan 8.280 nan 0.000 0.521 44 C N -0.149 119.203 119.300 0.086 0.000 2.449 44 C HA -0.069 4.319 4.460 -0.120 0.000 0.283 44 C C 1.843 176.629 174.990 -0.341 0.000 1.453 44 C CA 0.630 59.557 59.018 -0.150 0.000 1.779 44 C CB -2.091 25.602 27.740 -0.079 0.000 1.779 44 C HN 0.521 nan 8.230 nan 0.000 0.546 45 F N -0.446 119.529 119.950 0.042 0.000 2.661 45 F HA 0.336 4.792 4.527 -0.119 0.000 0.306 45 F C 1.777 177.581 175.800 0.007 0.000 1.094 45 F CA -0.161 57.878 58.000 0.065 0.000 1.254 45 F CB -0.499 38.574 39.000 0.121 0.000 1.040 45 F HN 0.114 nan 8.300 nan 0.000 0.562 46 I N 0.059 120.653 120.570 0.040 0.000 2.248 46 I HA -0.220 3.878 4.170 -0.120 0.000 0.248 46 I C 1.387 177.505 176.117 0.002 0.000 1.107 46 I CA 1.365 62.657 61.300 -0.014 0.000 1.373 46 I CB -0.582 37.339 38.000 -0.132 0.000 1.055 46 I HN 0.145 nan 8.210 nan 0.000 0.418 47 T N -0.769 113.771 114.554 -0.022 0.000 2.902 47 T HA 0.355 4.633 4.350 -0.120 0.000 0.283 47 T C -2.536 172.198 174.700 0.056 0.000 1.009 47 T CA -2.288 59.811 62.100 -0.002 0.000 1.051 47 T CB 1.496 70.338 68.868 -0.043 0.000 0.999 47 T HN -0.113 nan 8.240 nan 0.000 0.474 48 P HA 0.257 nan 4.420 nan 0.000 0.264 48 P C -0.834 176.533 177.300 0.111 0.000 1.229 48 P CA -0.076 63.092 63.100 0.113 0.000 0.780 48 P CB 0.204 31.949 31.700 0.074 0.000 0.808 49 S N 1.568 117.389 115.700 0.201 0.000 2.541 49 S HA 0.440 4.838 4.470 -0.120 0.000 0.280 49 S C -0.033 174.766 174.600 0.332 0.000 1.112 49 S CA -0.652 57.639 58.200 0.152 0.000 0.925 49 S CB 1.422 64.598 63.200 -0.041 0.000 1.067 49 S HN 0.524 nan 8.310 nan 0.000 0.479 50 S N 1.551 117.396 115.700 0.242 0.000 2.600 50 S HA 0.250 4.648 4.470 -0.120 0.000 0.265 50 S C 0.906 175.737 174.600 0.385 0.000 1.325 50 S CA -0.408 58.003 58.200 0.351 0.000 1.002 50 S CB 0.026 63.351 63.200 0.208 0.000 0.921 50 S HN 0.771 nan 8.310 nan 0.000 0.554 51 Y N 2.289 122.789 120.300 0.332 0.000 2.114 51 Y HA -0.246 4.232 4.550 -0.121 0.000 0.282 51 Y C 2.714 178.656 175.900 0.069 0.000 1.165 51 Y CA 2.757 60.966 58.100 0.181 0.000 1.148 51 Y CB -1.199 37.145 38.460 -0.194 0.000 0.972 51 Y HN 0.931 nan 8.280 nan 0.000 0.504 52 T N -1.564 113.052 114.554 0.103 0.000 2.737 52 T HA -0.142 4.136 4.350 -0.120 0.000 0.265 52 T C 2.114 176.717 174.700 -0.161 0.000 1.038 52 T CA 1.267 63.337 62.100 -0.050 0.000 1.144 52 T CB -1.162 67.733 68.868 0.045 0.000 0.866 52 T HN 0.386 nan 8.240 nan 0.000 0.434 53 A N 1.979 124.745 122.820 -0.090 0.000 1.902 53 A HA 0.310 4.558 4.320 -0.120 0.000 0.217 53 A C 2.794 180.241 177.584 -0.228 0.000 1.181 53 A CA 1.906 53.868 52.037 -0.124 0.000 0.623 53 A CB -1.356 17.608 19.000 -0.059 0.000 0.818 53 A HN 0.735 nan 8.150 nan 0.000 0.443 54 A N -0.534 122.100 122.820 -0.309 0.000 1.898 54 A HA 0.022 4.270 4.320 -0.120 0.000 0.216 54 A C 2.098 179.346 177.584 -0.560 0.000 1.181 54 A CA 1.615 53.365 52.037 -0.479 0.000 0.620 54 A CB -0.598 17.819 19.000 -0.972 0.000 0.819 54 A HN 0.724 nan 8.150 nan 0.000 0.442 55 L N 0.220 120.934 121.223 -0.848 0.000 2.079 55 L HA -0.147 4.121 4.340 -0.120 0.000 0.210 55 L C 1.975 178.426 176.870 -0.698 0.000 1.081 55 L CA 2.495 56.524 54.840 -1.350 0.000 0.752 55 L CB -0.772 40.547 42.059 -1.234 0.000 0.896 55 L HN 0.502 nan 8.230 nan 0.000 0.433 56 E N -1.104 118.834 120.200 -0.436 0.000 2.204 56 E HA -0.186 4.092 4.350 -0.120 0.000 0.195 56 E C 1.752 178.219 176.600 -0.222 0.000 0.990 56 E CA 1.557 57.795 56.400 -0.270 0.000 0.821 56 E CB -0.076 29.511 29.700 -0.188 0.000 0.750 56 E HN 0.759 nan 8.360 nan 0.000 0.477 57 T N -2.536 111.874 114.554 -0.240 0.000 3.060 57 T HA 0.383 4.661 4.350 -0.120 0.000 0.249 57 T C 0.627 175.257 174.700 -0.117 0.000 1.079 57 T CA -0.004 62.006 62.100 -0.150 0.000 1.013 57 T CB 0.431 69.223 68.868 -0.126 0.000 0.975 57 T HN 0.081 nan 8.240 nan 0.000 0.518 58 A N 1.764 124.459 122.820 -0.209 0.000 2.371 58 A HA 0.578 4.826 4.320 -0.120 0.000 0.257 58 A C 0.600 178.128 177.584 -0.094 0.000 1.089 58 A CA -0.617 51.346 52.037 -0.122 0.000 0.794 58 A CB 0.049 18.909 19.000 -0.233 0.000 1.029 58 A HN 0.318 nan 8.150 nan 0.000 0.488 59 N N 0.614 119.297 118.700 -0.030 0.000 2.458 59 N HA 0.278 4.946 4.740 -0.120 0.000 0.274 59 N C -0.554 174.948 175.510 -0.012 0.000 1.242 59 N CA -0.169 52.863 53.050 -0.031 0.000 0.904 59 N CB -0.375 38.098 38.487 -0.024 0.000 1.206 59 N HN 0.651 nan 8.380 nan 0.000 0.510 60 I N -3.503 117.069 120.570 0.002 0.000 2.892 60 I HA 0.736 4.834 4.170 -0.120 0.000 0.306 60 I C -2.386 173.747 176.117 0.027 0.000 1.078 60 I CA -2.627 58.693 61.300 0.033 0.000 1.032 60 I CB 1.391 39.441 38.000 0.085 0.000 1.229 60 I HN -0.189 nan 8.210 nan 0.000 0.435 61 P HA 0.038 nan 4.420 nan 0.000 0.266 61 P C 0.450 177.795 177.300 0.074 0.000 1.195 61 P CA 0.029 63.150 63.100 0.036 0.000 0.768 61 P CB 0.700 32.423 31.700 0.038 0.000 0.838 62 E N 2.933 123.165 120.200 0.053 0.000 2.118 62 E HA -0.283 3.995 4.350 -0.120 0.000 0.195 62 E C 1.967 178.677 176.600 0.183 0.000 0.992 62 E CA 1.993 58.452 56.400 0.098 0.000 0.804 62 E CB -0.212 29.517 29.700 0.049 0.000 0.741 62 E HN 0.363 nan 8.360 nan 0.000 0.458 63 K N 1.101 121.577 120.400 0.127 0.000 2.057 63 K HA -0.188 4.060 4.320 -0.120 0.000 0.207 63 K C 1.718 178.401 176.600 0.137 0.000 1.049 63 K CA 1.851 58.211 56.287 0.121 0.000 0.931 63 K CB -0.898 31.648 32.500 0.076 0.000 0.714 63 K HN 0.290 nan 8.250 nan 0.000 0.440 64 D N -0.582 119.897 120.400 0.132 0.000 2.084 64 D HA -0.084 4.483 4.640 -0.120 0.000 0.196 64 D C 1.817 178.224 176.300 0.178 0.000 0.985 64 D CA 1.214 55.288 54.000 0.124 0.000 0.826 64 D CB -0.483 40.375 40.800 0.096 0.000 0.978 64 D HN 0.400 nan 8.370 nan 0.000 0.456 65 F N 1.699 121.697 119.950 0.079 0.000 2.147 65 F HA -0.276 4.179 4.527 -0.119 0.000 0.301 65 F C 2.594 178.529 175.800 0.225 0.000 1.084 65 F CA 1.627 59.694 58.000 0.112 0.000 1.268 65 F CB -0.151 38.861 39.000 0.020 0.000 1.009 65 F HN -0.146 nan 8.300 nan 0.000 0.486 66 S N -0.010 115.913 115.700 0.371 0.000 2.383 66 S HA -0.171 4.227 4.470 -0.120 0.000 0.227 66 S C 1.921 176.658 174.600 0.228 0.000 1.026 66 S CA 1.516 59.931 58.200 0.357 0.000 0.981 66 S CB -0.413 62.960 63.200 0.289 0.000 0.818 66 S HN 0.492 nan 8.310 nan 0.000 0.472 67 N N 0.931 119.723 118.700 0.152 0.000 2.171 67 N HA -0.017 4.651 4.740 -0.120 0.000 0.184 67 N C 1.925 177.499 175.510 0.106 0.000 1.021 67 N CA 1.331 54.445 53.050 0.107 0.000 0.854 67 N CB -0.999 37.531 38.487 0.070 0.000 0.994 67 N HN 0.439 nan 8.380 nan 0.000 0.426 68 C N 0.649 119.994 119.300 0.075 0.000 2.429 68 C HA -0.061 4.327 4.460 -0.120 0.000 0.277 68 C C 2.519 177.543 174.990 0.058 0.000 1.262 68 C CA -0.045 59.014 59.018 0.068 0.000 1.733 68 C CB -1.474 26.266 27.740 0.000 0.000 2.010 68 C HN 0.381 nan 8.230 nan 0.000 0.483 69 F N 1.866 121.699 119.950 -0.195 0.000 2.126 69 F HA -0.195 4.261 4.527 -0.118 0.000 0.299 69 F C 2.590 178.271 175.800 -0.198 0.000 1.096 69 F CA 1.746 59.587 58.000 -0.265 0.000 1.255 69 F CB -0.356 38.530 39.000 -0.190 0.000 0.997 69 F HN 0.098 nan 8.300 nan 0.000 0.479 70 R N -0.934 119.566 120.500 -0.000 0.000 2.075 70 R HA -0.151 4.117 4.340 -0.120 0.000 0.232 70 R C 2.235 178.431 176.300 -0.173 0.000 1.126 70 R CA 1.711 57.750 56.100 -0.101 0.000 0.963 70 R CB -0.851 29.470 30.300 0.035 0.000 0.858 70 R HN 0.419 nan 8.270 nan 0.000 0.435 71 F N 1.524 121.362 119.950 -0.186 0.000 2.065 71 F HA -0.233 4.222 4.527 -0.120 0.000 0.298 71 F C 1.794 177.429 175.800 -0.275 0.000 1.112 71 F CA 1.617 59.507 58.000 -0.183 0.000 1.212 71 F CB -0.373 38.578 39.000 -0.082 0.000 0.975 71 F HN -0.089 nan 8.300 nan 0.000 0.476 72 L N 0.281 121.316 121.223 -0.313 0.000 2.046 72 L HA -0.240 4.028 4.340 -0.120 0.000 0.208 72 L C 2.624 179.140 176.870 -0.590 0.000 1.077 72 L CA 1.978 56.591 54.840 -0.379 0.000 0.747 72 L CB -0.785 41.160 42.059 -0.190 0.000 0.896 72 L HN 0.173 nan 8.230 nan 0.000 0.432 73 K N 0.682 120.666 120.400 -0.693 0.000 2.057 73 K HA -0.231 4.017 4.320 -0.120 0.000 0.206 73 K C 2.063 178.286 176.600 -0.627 0.000 1.050 73 K CA 1.739 57.635 56.287 -0.651 0.000 0.935 73 K CB -0.012 31.988 32.500 -0.832 0.000 0.715 73 K HN 0.487 nan 8.250 nan 0.000 0.439 74 E N -0.074 119.724 120.200 -0.668 0.000 2.153 74 E HA -0.177 4.101 4.350 -0.120 0.000 0.194 74 E C 1.133 177.022 176.600 -1.184 0.000 0.988 74 E CA 1.207 57.170 56.400 -0.728 0.000 0.811 74 E CB -0.182 29.225 29.700 -0.487 0.000 0.746 74 E HN 0.287 nan 8.360 nan 0.000 0.466 75 N N 0.212 118.175 118.700 -1.228 0.000 2.398 75 N HA 0.006 4.674 4.740 -0.120 0.000 0.188 75 N C -0.570 174.245 175.510 -1.158 0.000 1.122 75 N CA 0.436 52.641 53.050 -1.409 0.000 0.866 75 N CB 0.118 37.431 38.487 -1.957 0.000 0.970 75 N HN 0.145 nan 8.380 nan 0.000 0.462 76 F N -1.188 118.485 119.950 -0.462 0.000 3.093 76 F HA -0.242 4.213 4.527 -0.121 0.000 0.287 76 F C 0.637 176.477 175.800 0.067 0.000 0.882 76 F CA -0.092 57.810 58.000 -0.162 0.000 1.063 76 F CB -2.858 36.100 39.000 -0.070 0.000 1.097 76 F HN 0.029 nan 8.300 nan 0.000 0.604 77 F N 0.329 120.267 119.950 -0.021 0.000 2.293 77 F HA 0.180 4.633 4.527 -0.123 0.000 0.297 77 F C 1.715 177.456 175.800 -0.099 0.000 1.089 77 F CA 0.363 58.336 58.000 -0.045 0.000 1.377 77 F CB -0.269 38.649 39.000 -0.137 0.000 1.051 77 F HN 0.178 nan 8.300 nan 0.000 0.511 78 I N -0.215 120.369 120.570 0.024 0.000 2.493 78 I HA 0.612 4.710 4.170 -0.120 0.000 0.298 78 I C -0.554 175.605 176.117 0.069 0.000 0.998 78 I CA -1.175 60.102 61.300 -0.040 0.000 1.137 78 I CB 2.086 39.894 38.000 -0.320 0.000 1.310 78 I HN -0.030 nan 8.210 nan 0.000 0.445 79 I N 1.873 122.525 120.570 0.138 0.000 2.934 79 I HA 0.698 4.796 4.170 -0.120 0.000 0.306 79 I C -2.745 173.335 176.117 -0.062 0.000 1.110 79 I CA -2.866 58.502 61.300 0.113 0.000 1.019 79 I CB 1.759 39.882 38.000 0.205 0.000 1.227 79 I HN 0.264 nan 8.210 nan 0.000 0.434 80 P HA -0.030 nan 4.420 nan 0.000 0.259 80 P C 1.015 178.095 177.300 -0.367 0.000 1.163 80 P CA 0.670 63.374 63.100 -0.660 0.000 0.760 80 P CB 0.656 31.669 31.700 -1.145 0.000 0.762 81 G N 3.443 112.106 108.800 -0.229 0.000 2.505 81 G HA2 -0.397 3.491 3.960 -0.120 0.000 0.220 81 G HA3 -0.397 3.491 3.960 -0.120 0.000 0.220 81 G C 1.610 176.510 174.900 -0.000 0.000 1.145 81 G CA 1.224 46.292 45.100 -0.052 0.000 0.761 81 G HN 0.576 nan 8.290 nan 0.000 0.571 82 E N 0.065 120.250 120.200 -0.025 0.000 2.209 82 E HA -0.155 4.123 4.350 -0.120 0.000 0.196 82 E C 2.072 178.804 176.600 0.220 0.000 0.993 82 E CA 1.199 57.647 56.400 0.080 0.000 0.819 82 E CB -0.754 28.989 29.700 0.071 0.000 0.745 82 E HN 0.582 nan 8.360 nan 0.000 0.477 83 Y N 0.444 120.745 120.300 0.001 0.000 2.569 83 Y HA 0.000 4.479 4.550 -0.119 0.000 0.293 83 Y C 2.023 177.952 175.900 0.048 0.000 1.144 83 Y CA 0.529 58.629 58.100 -0.001 0.000 1.321 83 Y CB -0.404 38.053 38.460 -0.005 0.000 0.982 83 Y HN 0.376 nan 8.280 nan 0.000 0.558 84 N N 0.186 119.022 118.700 0.226 0.000 2.230 84 N HA -0.042 4.626 4.740 -0.120 0.000 0.202 84 N C -0.511 175.100 175.510 0.169 0.000 1.119 84 N CA -0.064 53.103 53.050 0.194 0.000 0.851 84 N CB 0.071 38.653 38.487 0.158 0.000 0.990 84 N HN 0.075 nan 8.380 nan 0.000 0.497 85 N N 0.851 119.646 118.700 0.158 0.000 2.508 85 N HA 0.124 4.792 4.740 -0.120 0.000 0.253 85 N C -1.060 174.547 175.510 0.163 0.000 1.145 85 N CA 0.378 53.508 53.050 0.134 0.000 0.973 85 N CB 1.138 39.689 38.487 0.107 0.000 1.305 85 N HN 0.040 nan 8.380 nan 0.000 0.506 90 N N 1.364 119.987 118.700 -0.130 0.000 2.441 90 N HA -0.018 4.650 4.740 -0.120 0.000 0.251 90 N C 1.375 176.724 175.510 -0.269 0.000 1.242 90 N CA 0.379 53.316 53.050 -0.188 0.000 0.898 90 N CB 0.756 39.117 38.487 -0.209 0.000 1.100 90 N HN 0.703 nan 8.380 nan 0.000 0.443 91 R N 2.604 122.896 120.500 -0.346 0.000 2.159 91 R HA -0.158 4.110 4.340 -0.120 0.000 0.237 91 R C 0.457 176.505 176.300 -0.421 0.000 1.131 91 R CA 1.609 57.455 56.100 -0.424 0.000 0.982 91 R CB -0.408 29.547 30.300 -0.575 0.000 0.868 91 R HN 0.595 nan 8.270 nan 0.000 0.453 92 Y N 1.941 122.102 120.300 -0.232 0.000 2.493 92 Y HA 0.193 4.670 4.550 -0.123 0.000 0.275 92 Y C 2.156 177.741 175.900 -0.525 0.000 1.183 92 Y CA -0.097 57.853 58.100 -0.249 0.000 1.258 92 Y CB 0.211 38.616 38.460 -0.092 0.000 1.108 92 Y HN 0.215 nan 8.280 nan 0.000 0.521 93 S N -0.071 115.353 115.700 -0.460 0.000 2.383 93 S HA -0.261 4.137 4.470 -0.120 0.000 0.229 93 S C 1.991 176.494 174.600 -0.161 0.000 1.030 93 S CA 1.218 59.122 58.200 -0.493 0.000 1.002 93 S CB -0.216 62.821 63.200 -0.271 0.000 0.829 93 S HN 0.446 nan 8.310 nan 0.000 0.467 94 R N 1.461 121.908 120.500 -0.088 0.000 2.148 94 R HA 0.175 4.443 4.340 -0.120 0.000 0.223 94 R C 2.148 178.433 176.300 -0.025 0.000 1.088 94 R CA 1.279 57.366 56.100 -0.022 0.000 0.985 94 R CB -0.425 29.859 30.300 -0.025 0.000 0.880 94 R HN 0.617 nan 8.270 nan 0.000 0.451 95 N N -0.513 118.156 118.700 -0.052 0.000 2.381 95 N HA -0.121 4.547 4.740 -0.120 0.000 0.182 95 N C 0.803 176.093 175.510 -0.367 0.000 1.025 95 N CA 0.450 53.353 53.050 -0.246 0.000 0.888 95 N CB 0.013 38.386 38.487 -0.190 0.000 0.965 95 N HN 0.066 nan 8.380 nan 0.000 0.438 96 F N 1.312 121.126 119.950 -0.226 0.000 2.186 96 F HA 0.006 4.459 4.527 -0.124 0.000 0.299 96 F C 1.985 177.749 175.800 -0.060 0.000 1.090 96 F CA 0.585 58.550 58.000 -0.058 0.000 1.307 96 F CB -0.661 38.382 39.000 0.071 0.000 1.019 96 F HN 0.004 nan 8.300 nan 0.000 0.489 97 L N -1.060 120.262 121.223 0.165 0.000 2.141 97 L HA -0.235 4.033 4.340 -0.120 0.000 0.209 97 L C 2.471 179.253 176.870 -0.146 0.000 1.094 97 L CA 1.564 56.480 54.840 0.126 0.000 0.763 97 L CB -0.897 41.302 42.059 0.234 0.000 0.908 97 L HN 0.196 nan 8.230 nan 0.000 0.437 98 H N -0.354 118.573 119.070 -0.239 0.000 2.299 98 H HA -0.203 4.286 4.556 -0.111 0.000 0.302 98 H C 2.158 177.376 175.328 -0.183 0.000 1.078 98 H CA 1.953 57.860 56.048 -0.236 0.000 1.323 98 H CB -0.175 29.425 29.762 -0.271 0.000 1.381 98 H HN 0.154 nan 8.280 nan 0.000 0.498 99 Y N 1.115 121.234 120.300 -0.302 0.000 2.128 99 Y HA -0.241 4.236 4.550 -0.122 0.000 0.284 99 Y C 2.787 178.467 175.900 -0.368 0.000 1.154 99 Y CA 1.481 59.253 58.100 -0.547 0.000 1.149 99 Y CB -1.113 36.998 38.460 -0.581 0.000 0.976 99 Y HN 0.385 nan 8.280 nan 0.000 0.505 100 Q N -0.094 119.641 119.800 -0.109 0.000 2.112 100 Q HA -0.222 4.046 4.340 -0.120 0.000 0.206 100 Q C 2.418 178.327 176.000 -0.152 0.000 0.987 100 Q CA 2.304 58.088 55.803 -0.032 0.000 0.858 100 Q CB -0.507 28.362 28.738 0.217 0.000 0.905 100 Q HN 0.612 nan 8.270 nan 0.000 0.420 101 S N -0.564 114.817 115.700 -0.531 0.000 2.469 101 S HA -0.149 4.249 4.470 -0.120 0.000 0.238 101 S C 1.154 175.516 174.600 -0.397 0.000 0.998 101 S CA 0.786 58.599 58.200 -0.646 0.000 0.957 101 S CB -0.220 62.411 63.200 -0.949 0.000 0.764 101 S HN 0.407 nan 8.310 nan 0.000 0.514 102 Y N 1.586 121.717 120.300 -0.281 0.000 2.571 102 Y HA 0.446 4.923 4.550 -0.121 0.000 0.275 102 Y C 1.700 177.060 175.900 -0.901 0.000 1.179 102 Y CA -0.279 57.636 58.100 -0.309 0.000 1.242 102 Y CB 0.107 38.517 38.460 -0.084 0.000 1.126 102 Y HN 0.380 nan 8.280 nan 0.000 0.524 103 G N 0.398 108.566 108.800 -1.054 0.000 2.160 103 G HA2 -0.182 3.706 3.960 -0.120 0.000 0.251 103 G HA3 -0.182 3.706 3.960 -0.120 0.000 0.251 103 G C 0.183 174.801 174.900 -0.469 0.000 1.008 103 G CA 0.137 44.439 45.100 -1.329 0.000 0.724 103 G HN 0.620 nan 8.290 nan 0.000 0.514 104 A N -0.598 122.038 122.820 -0.307 0.000 2.294 104 A HA 0.741 4.989 4.320 -0.120 0.000 0.330 104 A C 0.326 177.581 177.584 -0.549 0.000 1.133 104 A CA -0.358 51.496 52.037 -0.304 0.000 0.836 104 A CB 0.784 19.624 19.000 -0.267 0.000 1.190 104 A HN 0.499 nan 8.150 nan 0.000 0.492 105 N N 1.282 119.501 118.700 -0.801 0.000 2.401 105 N HA 0.234 4.902 4.740 -0.120 0.000 0.255 105 N C -1.971 173.085 175.510 -0.757 0.000 1.110 105 N CA -1.997 50.326 53.050 -1.211 0.000 0.949 105 N CB 1.026 38.942 38.487 -0.951 0.000 1.110 105 N HN 0.150 nan 8.380 nan 0.000 0.490 106 P HA -0.171 nan 4.420 nan 0.000 0.215 106 P C 1.421 178.189 177.300 -0.887 0.000 1.157 106 P CA 0.898 63.469 63.100 -0.882 0.000 0.874 106 P CB 0.330 31.269 31.700 -1.268 0.000 0.790 107 V N -0.685 118.845 119.914 -0.641 0.000 2.392 107 V HA -0.236 3.812 4.120 -0.120 0.000 0.249 107 V C 2.444 178.377 176.094 -0.268 0.000 1.059 107 V CA 1.640 63.754 62.300 -0.310 0.000 1.051 107 V CB -1.214 30.526 31.823 -0.140 0.000 0.658 107 V HN 0.101 nan 8.190 nan 0.000 0.455 108 L N -0.807 120.217 121.223 -0.332 0.000 2.109 108 L HA -0.092 4.176 4.340 -0.120 0.000 0.207 108 L C 2.445 179.131 176.870 -0.307 0.000 1.086 108 L CA 0.887 55.564 54.840 -0.272 0.000 0.760 108 L CB -0.521 41.383 42.059 -0.259 0.000 0.910 108 L HN 0.207 nan 8.230 nan 0.000 0.437 109 V N -0.443 119.200 119.914 -0.452 0.000 2.295 109 V HA -0.297 3.751 4.120 -0.120 0.000 0.246 109 V C 2.443 178.277 176.094 -0.432 0.000 1.049 109 V CA 1.734 63.710 62.300 -0.541 0.000 1.024 109 V CB -0.475 30.706 31.823 -1.069 0.000 0.648 109 V HN 0.402 nan 8.190 nan 0.000 0.447 110 Q N 0.476 120.051 119.800 -0.375 0.000 2.096 110 Q HA -0.223 4.045 4.340 -0.120 0.000 0.204 110 Q C 1.778 177.687 176.000 -0.151 0.000 0.982 110 Q CA 2.164 57.852 55.803 -0.192 0.000 0.850 110 Q CB -0.481 28.275 28.738 0.030 0.000 0.901 110 Q HN 0.664 nan 8.270 nan 0.000 0.422 111 D N -0.317 120.003 120.400 -0.133 0.000 2.117 111 D HA -0.127 4.441 4.640 -0.120 0.000 0.197 111 D C 1.573 177.811 176.300 -0.102 0.000 0.987 111 D CA 1.133 55.078 54.000 -0.092 0.000 0.829 111 D CB -0.059 40.691 40.800 -0.082 0.000 0.961 111 D HN 0.286 nan 8.370 nan 0.000 0.460 112 K N 0.020 120.337 120.400 -0.138 0.000 2.097 112 K HA -0.050 4.198 4.320 -0.120 0.000 0.206 112 K C 2.176 178.711 176.600 -0.108 0.000 1.049 112 K CA 0.572 56.782 56.287 -0.128 0.000 0.933 112 K CB -0.081 32.324 32.500 -0.159 0.000 0.717 112 K HN 0.187 nan 8.250 nan 0.000 0.442 113 L N 0.868 122.017 121.223 -0.123 0.000 2.056 113 L HA -0.163 4.105 4.340 -0.120 0.000 0.207 113 L C 2.569 179.398 176.870 -0.068 0.000 1.078 113 L CA 1.162 55.945 54.840 -0.094 0.000 0.749 113 L CB -0.408 41.576 42.059 -0.125 0.000 0.901 113 L HN 0.145 nan 8.230 nan 0.000 0.433 114 K N 0.419 120.774 120.400 -0.075 0.000 2.074 114 K HA -0.187 4.061 4.320 -0.120 0.000 0.209 114 K C 1.390 177.982 176.600 -0.014 0.000 1.048 114 K CA 1.601 57.868 56.287 -0.033 0.000 0.926 114 K CB 0.030 32.519 32.500 -0.019 0.000 0.713 114 K HN 0.311 nan 8.250 nan 0.000 0.444 115 N N 0.168 118.853 118.700 -0.025 0.000 2.314 115 N HA 0.060 4.728 4.740 -0.120 0.000 0.200 115 N C -0.484 175.022 175.510 -0.006 0.000 1.135 115 N CA 0.308 53.349 53.050 -0.015 0.000 0.835 115 N CB 0.714 39.185 38.487 -0.026 0.000 0.989 115 N HN 0.177 nan 8.380 nan 0.000 0.478 116 A N 0.759 123.577 122.820 -0.002 0.000 2.293 116 A HA 0.504 4.752 4.320 -0.120 0.000 0.302 116 A C 0.151 177.761 177.584 0.044 0.000 1.119 116 A CA -0.457 51.591 52.037 0.019 0.000 0.823 116 A CB 1.097 20.108 19.000 0.018 0.000 1.097 116 A HN 0.111 nan 8.150 nan 0.000 0.491 117 K N 1.280 121.722 120.400 0.070 0.000 2.463 117 K HA 0.598 4.846 4.320 -0.120 0.000 0.255 117 K C -1.881 174.792 176.600 0.121 0.000 0.942 117 K CA -0.364 55.974 56.287 0.085 0.000 0.814 117 K CB 1.667 34.219 32.500 0.085 0.000 1.122 117 K HN 0.437 nan 8.250 nan 0.000 0.425 118 V N 4.185 124.165 119.914 0.110 0.000 2.487 118 V HA 0.343 4.391 4.120 -0.120 0.000 0.298 118 V C -0.505 175.649 176.094 0.099 0.000 1.028 118 V CA -1.051 61.330 62.300 0.135 0.000 0.860 118 V CB 1.737 33.632 31.823 0.120 0.000 0.991 118 V HN 0.524 nan 8.190 nan 0.000 0.427 119 V N 5.904 125.887 119.914 0.114 0.000 2.406 119 V HA 0.336 4.384 4.120 -0.120 0.000 0.272 119 V C 0.087 176.163 176.094 -0.029 0.000 1.043 119 V CA -0.344 61.934 62.300 -0.035 0.000 0.915 119 V CB 1.349 32.998 31.823 -0.290 0.000 0.988 119 V HN 0.586 nan 8.190 nan 0.000 0.466 120 I N 6.675 127.218 120.570 -0.044 0.000 2.269 120 I HA 0.205 4.303 4.170 -0.120 0.000 0.293 120 I C -0.102 175.967 176.117 -0.081 0.000 1.106 120 I CA -0.376 60.908 61.300 -0.026 0.000 1.248 120 I CB 0.749 38.749 38.000 0.000 0.000 1.444 120 I HN 0.392 nan 8.210 nan 0.000 0.497 121 L N 6.732 127.893 121.223 -0.102 0.000 2.282 121 L HA 0.653 4.921 4.340 -0.120 0.000 0.287 121 L C 0.457 177.289 176.870 -0.064 0.000 1.075 121 L CA 0.389 55.141 54.840 -0.147 0.000 0.839 121 L CB 0.293 42.213 42.059 -0.232 0.000 1.219 121 L HN 0.800 nan 8.230 nan 0.000 0.434 122 G N 3.379 112.152 108.800 -0.045 0.000 3.421 122 G HA2 -0.165 3.723 3.960 -0.120 0.000 0.686 122 G HA3 -0.165 3.723 3.960 -0.120 0.000 0.686 122 G C -0.122 174.790 174.900 0.019 0.000 1.056 122 G CA -0.427 44.671 45.100 -0.003 0.000 0.891 122 G HN 0.717 nan 8.290 nan 0.000 0.514 123 C N 3.683 123.009 119.300 0.044 0.000 2.638 123 C HA 0.634 5.022 4.460 -0.120 0.000 0.282 123 C C 1.951 177.000 174.990 0.098 0.000 1.473 123 C CA 0.056 59.114 59.018 0.067 0.000 1.781 123 C CB -0.739 27.058 27.740 0.095 0.000 2.780 123 C HN 1.205 nan 8.230 nan 0.000 0.531 124 G N 0.900 109.753 108.800 0.089 0.000 2.529 124 G HA2 0.383 4.271 3.960 -0.120 0.000 0.234 124 G HA3 0.383 4.271 3.960 -0.120 0.000 0.234 124 G C 1.333 176.275 174.900 0.070 0.000 1.527 124 G CA 0.585 45.750 45.100 0.108 0.000 1.062 124 G HN 0.404 nan 8.290 nan 0.000 0.558 125 G N -0.603 108.261 108.800 0.106 0.000 2.418 125 G HA2 -0.140 3.748 3.960 -0.120 0.000 0.217 125 G HA3 -0.140 3.748 3.960 -0.120 0.000 0.217 125 G C 1.623 176.607 174.900 0.139 0.000 1.158 125 G CA 0.942 46.109 45.100 0.111 0.000 0.771 125 G HN 0.330 nan 8.290 nan 0.000 0.545 126 I N 1.719 122.370 120.570 0.136 0.000 2.163 126 I HA -0.070 4.028 4.170 -0.120 0.000 0.240 126 I C 3.099 179.270 176.117 0.091 0.000 1.081 126 I CA 1.459 62.829 61.300 0.116 0.000 1.353 126 I CB -1.603 36.459 38.000 0.102 0.000 1.054 126 I HN 0.238 nan 8.210 nan 0.000 0.407 127 G N 1.254 110.091 108.800 0.060 0.000 2.440 127 G HA2 -0.281 3.607 3.960 -0.120 0.000 0.218 127 G HA3 -0.281 3.607 3.960 -0.120 0.000 0.218 127 G C 1.540 176.438 174.900 -0.004 0.000 1.154 127 G CA 0.668 45.788 45.100 0.033 0.000 0.767 127 G HN 0.393 nan 8.290 nan 0.000 0.552 128 N N 0.210 118.878 118.700 -0.053 0.000 2.018 128 N HA -0.164 4.504 4.740 -0.120 0.000 0.196 128 N C 1.979 177.402 175.510 -0.145 0.000 1.043 128 N CA 1.662 54.608 53.050 -0.174 0.000 0.856 128 N CB -0.301 38.005 38.487 -0.300 0.000 1.042 128 N HN 0.420 nan 8.380 nan 0.000 0.423 129 H N 0.025 119.046 119.070 -0.082 0.000 2.389 129 H HA 0.011 4.512 4.556 -0.092 0.000 0.299 129 H C 2.183 177.490 175.328 -0.034 0.000 1.081 129 H CA 0.905 56.918 56.048 -0.058 0.000 1.345 129 H CB -0.078 29.655 29.762 -0.049 0.000 1.393 129 H HN -0.013 nan 8.280 nan 0.000 0.520 130 V N 0.253 120.223 119.914 0.094 0.000 2.307 130 V HA -0.264 3.784 4.120 -0.120 0.000 0.245 130 V C 2.538 178.654 176.094 0.036 0.000 1.045 130 V CA 1.862 64.198 62.300 0.061 0.000 1.024 130 V CB -0.716 31.146 31.823 0.064 0.000 0.651 130 V HN 0.624 nan 8.190 nan 0.000 0.449 131 S N -0.268 115.441 115.700 0.016 0.000 2.370 131 S HA -0.203 4.195 4.470 -0.120 0.000 0.226 131 S C 2.038 176.638 174.600 -0.000 0.000 1.033 131 S CA 1.922 60.127 58.200 0.009 0.000 1.011 131 S CB -0.639 62.558 63.200 -0.004 0.000 0.852 131 S HN 0.310 nan 8.310 nan 0.000 0.457 132 V N 1.486 121.380 119.914 -0.033 0.000 2.453 132 V HA 0.006 4.054 4.120 -0.120 0.000 0.247 132 V C 2.259 178.350 176.094 -0.005 0.000 1.048 132 V CA 1.555 63.831 62.300 -0.039 0.000 1.049 132 V CB -0.542 31.219 31.823 -0.103 0.000 0.672 132 V HN 0.611 nan 8.190 nan 0.000 0.457 133 I N -0.342 120.232 120.570 0.007 0.000 2.142 133 I HA -0.277 3.821 4.170 -0.120 0.000 0.240 133 I C 2.337 178.482 176.117 0.047 0.000 1.078 133 I CA 1.848 63.165 61.300 0.029 0.000 1.343 133 I CB -0.372 37.648 38.000 0.033 0.000 1.046 133 I HN 0.267 nan 8.210 nan 0.000 0.405 134 L N 0.448 121.700 121.223 0.048 0.000 2.083 134 L HA -0.198 4.070 4.340 -0.120 0.000 0.209 134 L C 2.881 179.788 176.870 0.062 0.000 1.083 134 L CA 1.253 56.128 54.840 0.059 0.000 0.752 134 L CB -0.839 41.256 42.059 0.060 0.000 0.899 134 L HN 0.263 nan 8.230 nan 0.000 0.433 135 A N 0.566 123.420 122.820 0.056 0.000 1.858 135 A HA -0.221 4.027 4.320 -0.120 0.000 0.216 135 A C 2.369 180.018 177.584 0.107 0.000 1.190 135 A CA 2.399 54.476 52.037 0.066 0.000 0.617 135 A CB -1.060 17.966 19.000 0.043 0.000 0.827 135 A HN 0.504 nan 8.150 nan 0.000 0.443 136 T N -3.725 110.888 114.554 0.098 0.000 3.118 136 T HA 0.080 4.358 4.350 -0.120 0.000 0.260 136 T C 1.503 176.345 174.700 0.237 0.000 1.139 136 T CA 1.333 63.515 62.100 0.136 0.000 1.085 136 T CB -0.002 68.906 68.868 0.068 0.000 0.934 136 T HN 0.175 nan 8.240 nan 0.000 0.518 137 S N 0.232 116.038 115.700 0.176 0.000 2.535 137 S HA 0.463 4.861 4.470 -0.120 0.000 0.214 137 S C 1.514 176.070 174.600 -0.073 0.000 0.980 137 S CA 0.282 58.565 58.200 0.137 0.000 0.907 137 S CB -0.055 63.205 63.200 0.100 0.000 0.790 137 S HN 0.964 nan 8.310 nan 0.000 0.510 138 G N 1.721 110.531 108.800 0.016 0.000 2.141 138 G HA2 -0.165 3.723 3.960 -0.120 0.000 0.195 138 G HA3 -0.165 3.723 3.960 -0.120 0.000 0.195 138 G C -0.058 174.791 174.900 -0.084 0.000 1.012 138 G CA -0.612 44.400 45.100 -0.147 0.000 0.696 138 G HN 0.376 nan 8.290 nan 0.000 0.508 139 I N 1.544 122.110 120.570 -0.006 0.000 2.598 139 I HA 0.164 4.262 4.170 -0.120 0.000 0.284 139 I C 1.959 178.094 176.117 0.029 0.000 1.140 139 I CA 1.280 62.587 61.300 0.012 0.000 1.420 139 I CB 0.628 38.652 38.000 0.040 0.000 1.387 139 I HN 0.167 nan 8.210 nan 0.000 0.553 140 G N 5.813 114.626 108.800 0.021 0.000 2.422 140 G HA2 -0.136 3.752 3.960 -0.120 0.000 0.218 140 G HA3 -0.136 3.752 3.960 -0.120 0.000 0.218 140 G C 0.609 175.532 174.900 0.038 0.000 1.140 140 G CA 0.270 45.389 45.100 0.032 0.000 0.775 140 G HN 0.685 nan 8.290 nan 0.000 0.545 141 E N -0.594 119.630 120.200 0.040 0.000 2.278 141 E HA 0.526 4.804 4.350 -0.120 0.000 0.272 141 E C -1.526 175.101 176.600 0.046 0.000 0.890 141 E CA -0.609 55.816 56.400 0.042 0.000 0.770 141 E CB 1.635 31.359 29.700 0.041 0.000 1.212 141 E HN 0.041 nan 8.360 nan 0.000 0.415 142 I N 5.699 126.293 120.570 0.039 0.000 2.418 142 I HA 0.398 4.496 4.170 -0.120 0.000 0.287 142 I C -0.582 175.548 176.117 0.022 0.000 1.008 142 I CA -0.749 60.572 61.300 0.036 0.000 1.104 142 I CB 1.622 39.643 38.000 0.035 0.000 1.264 142 I HN 0.450 nan 8.210 nan 0.000 0.438 143 I N 7.152 127.729 120.570 0.011 0.000 2.355 143 I HA 0.361 4.459 4.170 -0.120 0.000 0.288 143 I C -0.503 175.594 176.117 -0.034 0.000 0.999 143 I CA -0.479 60.813 61.300 -0.013 0.000 1.163 143 I CB 1.236 39.221 38.000 -0.025 0.000 1.316 143 I HN 0.295 nan 8.210 nan 0.000 0.454 144 L N 7.460 128.668 121.223 -0.024 0.000 2.292 144 L HA 0.567 4.835 4.340 -0.120 0.000 0.284 144 L C -0.463 176.380 176.870 -0.046 0.000 1.065 144 L CA -0.379 54.447 54.840 -0.024 0.000 0.806 144 L CB 1.014 43.077 42.059 0.006 0.000 1.175 144 L HN 0.484 nan 8.230 nan 0.000 0.431 145 I N 3.247 123.778 120.570 -0.065 0.000 2.468 145 I HA 0.475 4.573 4.170 -0.120 0.000 0.284 145 I C -1.058 175.025 176.117 -0.056 0.000 1.038 145 I CA -0.197 61.051 61.300 -0.086 0.000 1.083 145 I CB 1.761 39.663 38.000 -0.163 0.000 1.223 145 I HN 0.562 nan 8.210 nan 0.000 0.443 146 D N 4.019 124.399 120.400 -0.033 0.000 2.738 146 D HA 0.109 4.677 4.640 -0.120 0.000 0.229 146 D C -0.939 175.356 176.300 -0.009 0.000 1.200 146 D CA -0.313 53.681 54.000 -0.009 0.000 0.746 146 D CB 1.825 42.638 40.800 0.021 0.000 1.597 146 D HN 0.441 nan 8.370 nan 0.000 0.471 147 N N 1.174 119.870 118.700 -0.007 0.000 2.171 147 N HA 0.100 4.768 4.740 -0.120 0.000 0.212 147 N C -0.723 174.780 175.510 -0.012 0.000 1.184 147 N CA -0.087 52.956 53.050 -0.011 0.000 0.888 147 N CB 0.557 39.038 38.487 -0.010 0.000 1.038 147 N HN 0.284 nan 8.380 nan 0.000 0.517 148 D N 0.449 120.845 120.400 -0.007 0.000 2.377 148 D HA 0.150 4.718 4.640 -0.120 0.000 0.245 148 D C -0.024 176.257 176.300 -0.032 0.000 1.196 148 D CA 0.349 54.340 54.000 -0.014 0.000 0.962 148 D CB 0.698 41.499 40.800 0.002 0.000 1.127 148 D HN 0.072 nan 8.370 nan 0.000 0.471 149 Q N -0.194 119.578 119.800 -0.046 0.000 2.348 149 Q HA 0.495 4.763 4.340 -0.120 0.000 0.271 149 Q C -0.443 175.493 176.000 -0.107 0.000 1.067 149 Q CA -0.592 55.162 55.803 -0.082 0.000 0.839 149 Q CB 2.066 30.763 28.738 -0.070 0.000 1.354 149 Q HN 0.318 nan 8.270 nan 0.000 0.447 150 I N 1.987 122.437 120.570 -0.199 0.000 2.618 150 I HA 0.020 4.118 4.170 -0.120 0.000 0.284 150 I C 0.332 176.376 176.117 -0.122 0.000 1.146 150 I CA 0.342 61.492 61.300 -0.250 0.000 1.425 150 I CB 0.542 38.242 38.000 -0.501 0.000 1.383 150 I HN 0.517 nan 8.210 nan 0.000 0.562 151 E N 3.931 124.098 120.200 -0.055 0.000 2.281 151 E HA 0.207 4.485 4.350 -0.120 0.000 0.257 151 E C 0.703 177.303 176.600 0.000 0.000 0.971 151 E CA -0.606 55.780 56.400 -0.023 0.000 0.839 151 E CB 0.736 30.433 29.700 -0.004 0.000 1.238 151 E HN 0.586 nan 8.360 nan 0.000 0.412 152 N N -0.330 118.372 118.700 0.003 0.000 2.331 152 N HA -0.144 4.524 4.740 -0.120 0.000 0.180 152 N C 1.179 176.707 175.510 0.030 0.000 1.019 152 N CA 1.679 54.738 53.050 0.015 0.000 0.881 152 N CB -0.546 37.945 38.487 0.007 0.000 0.972 152 N HN 0.508 nan 8.380 nan 0.000 0.435 153 T N -1.766 112.806 114.554 0.028 0.000 3.035 153 T HA 0.028 4.306 4.350 -0.120 0.000 0.268 153 T C 1.469 176.202 174.700 0.055 0.000 1.109 153 T CA 0.754 62.874 62.100 0.034 0.000 1.119 153 T CB -0.584 68.298 68.868 0.023 0.000 0.900 153 T HN 0.311 nan 8.240 nan 0.000 0.503 154 N N 1.097 119.845 118.700 0.081 0.000 2.309 154 N HA 0.091 4.759 4.740 -0.120 0.000 0.182 154 N C 1.450 177.041 175.510 0.136 0.000 1.018 154 N CA 0.530 53.661 53.050 0.135 0.000 0.876 154 N CB -0.387 38.232 38.487 0.220 0.000 0.972 154 N HN 0.327 nan 8.380 nan 0.000 0.434 155 L N 0.602 121.891 121.223 0.110 0.000 2.450 155 L HA -0.119 4.149 4.340 -0.120 0.000 0.224 155 L C 2.099 179.004 176.870 0.059 0.000 1.149 155 L CA 0.722 55.620 54.840 0.095 0.000 0.816 155 L CB -0.446 41.658 42.059 0.074 0.000 0.932 155 L HN 0.194 nan 8.230 nan 0.000 0.449 156 T N -0.383 114.201 114.554 0.049 0.000 2.674 156 T HA -0.184 4.094 4.350 -0.120 0.000 0.265 156 T C 1.934 176.642 174.700 0.013 0.000 1.039 156 T CA 1.621 63.737 62.100 0.027 0.000 1.150 156 T CB 0.003 68.887 68.868 0.026 0.000 0.864 156 T HN 0.289 nan 8.240 nan 0.000 0.427 157 R N 0.332 120.847 120.500 0.026 0.000 2.287 157 R HA 0.285 4.553 4.340 -0.120 0.000 0.197 157 R C 0.905 177.253 176.300 0.080 0.000 0.900 157 R CA 0.154 56.277 56.100 0.038 0.000 1.052 157 R CB 0.168 30.478 30.300 0.017 0.000 1.117 157 R HN 0.305 nan 8.270 nan 0.000 0.568 158 Q N 1.175 120.977 119.800 0.003 0.000 2.837 158 Q HA 0.075 4.343 4.340 -0.120 0.000 0.235 158 Q C 0.656 176.497 176.000 -0.265 0.000 1.348 158 Q CA -0.105 55.584 55.803 -0.189 0.000 0.990 158 Q CB 1.107 29.720 28.738 -0.207 0.000 1.570 158 Q HN 0.035 nan 8.270 nan 0.000 0.575 159 V N 2.980 122.744 119.914 -0.250 0.000 2.867 159 V HA -0.208 3.840 4.120 -0.120 0.000 0.260 159 V C 1.278 177.245 176.094 -0.212 0.000 1.099 159 V CA 1.625 63.798 62.300 -0.213 0.000 1.122 159 V CB -0.046 31.590 31.823 -0.312 0.000 0.708 159 V HN 0.743 nan 8.190 nan 0.000 0.490 160 L N -1.121 119.903 121.223 -0.331 0.000 2.341 160 L HA 0.150 4.418 4.340 -0.120 0.000 0.214 160 L C 0.640 177.543 176.870 0.055 0.000 1.115 160 L CA 0.027 54.755 54.840 -0.187 0.000 0.820 160 L CB -0.301 41.613 42.059 -0.242 0.000 0.944 160 L HN 0.200 nan 8.230 nan 0.000 0.452 161 F N -0.053 119.881 119.950 -0.028 0.000 2.389 161 F HA 0.336 4.798 4.527 -0.109 0.000 0.337 161 F C 0.734 176.526 175.800 -0.014 0.000 1.112 161 F CA -0.987 57.003 58.000 -0.016 0.000 1.192 161 F CB 0.819 39.814 39.000 -0.008 0.000 1.185 161 F HN -0.223 nan 8.300 nan 0.000 0.552 162 S N 0.799 116.608 115.700 0.182 0.000 2.677 162 S HA 0.287 4.685 4.470 -0.120 0.000 0.304 162 S C 0.926 175.557 174.600 0.051 0.000 1.108 162 S CA -0.785 57.468 58.200 0.088 0.000 0.944 162 S CB 1.869 65.102 63.200 0.056 0.000 1.127 162 S HN 0.617 nan 8.310 nan 0.000 0.511 163 E N 0.914 121.134 120.200 0.032 0.000 2.097 163 E HA -0.199 4.079 4.350 -0.120 0.000 0.196 163 E C 0.477 177.075 176.600 -0.004 0.000 1.000 163 E CA 1.296 57.705 56.400 0.014 0.000 0.804 163 E CB -0.080 29.627 29.700 0.012 0.000 0.740 163 E HN 0.457 nan 8.360 nan 0.000 0.454 164 D N 0.681 121.079 120.400 -0.003 0.000 2.350 164 D HA -0.096 4.472 4.640 -0.120 0.000 0.216 164 D C 0.916 177.196 176.300 -0.032 0.000 0.968 164 D CA 0.689 54.680 54.000 -0.014 0.000 0.894 164 D CB -0.124 40.671 40.800 -0.008 0.000 0.909 164 D HN 0.155 nan 8.370 nan 0.000 0.520 165 D N -0.011 120.362 120.400 -0.045 0.000 2.348 165 D HA -0.014 4.554 4.640 -0.120 0.000 0.211 165 D C 0.594 176.811 176.300 -0.139 0.000 0.998 165 D CA 0.019 53.960 54.000 -0.098 0.000 0.873 165 D CB 0.542 41.266 40.800 -0.127 0.000 0.925 165 D HN 0.010 nan 8.370 nan 0.000 0.524 166 V N 0.727 120.582 119.914 -0.097 0.000 2.681 166 V HA 0.166 4.214 4.120 -0.120 0.000 0.306 166 V C 1.792 177.833 176.094 -0.088 0.000 1.077 166 V CA 1.618 63.864 62.300 -0.091 0.000 1.224 166 V CB 0.537 32.330 31.823 -0.051 0.000 0.879 166 V HN 0.544 nan 8.190 nan 0.000 0.494 167 G N 4.120 112.863 108.800 -0.095 0.000 2.336 167 G HA2 -0.243 3.645 3.960 -0.120 0.000 0.233 167 G HA3 -0.243 3.645 3.960 -0.120 0.000 0.233 167 G C 0.335 175.181 174.900 -0.090 0.000 1.053 167 G CA 0.269 45.322 45.100 -0.078 0.000 0.625 167 G HN 0.645 nan 8.290 nan 0.000 0.511 168 K N 1.065 121.395 120.400 -0.116 0.000 2.180 168 K HA 0.380 4.628 4.320 -0.120 0.000 0.251 168 K C 0.204 176.716 176.600 -0.146 0.000 1.014 168 K CA -0.485 55.731 56.287 -0.119 0.000 0.913 168 K CB 0.217 32.641 32.500 -0.126 0.000 1.008 168 K HN 0.202 nan 8.250 nan 0.000 0.490 169 N N 1.799 120.433 118.700 -0.110 0.000 2.518 169 N HA -0.006 4.662 4.740 -0.120 0.000 0.266 169 N C 0.650 176.081 175.510 -0.132 0.000 1.196 169 N CA 0.185 53.177 53.050 -0.098 0.000 0.947 169 N CB 0.837 39.292 38.487 -0.054 0.000 1.098 169 N HN 0.410 nan 8.380 nan 0.000 0.450 170 K N 0.449 120.783 120.400 -0.110 0.000 2.002 170 K HA -0.150 4.098 4.320 -0.120 0.000 0.209 170 K C 1.825 178.483 176.600 0.098 0.000 1.048 170 K CA 1.866 58.124 56.287 -0.048 0.000 0.930 170 K CB -0.320 32.255 32.500 0.125 0.000 0.714 170 K HN 0.727 nan 8.250 nan 0.000 0.438 171 T N -0.445 114.146 114.554 0.061 0.000 2.759 171 T HA -0.238 4.040 4.350 -0.120 0.000 0.269 171 T C 1.917 176.646 174.700 0.048 0.000 1.042 171 T CA 1.633 63.767 62.100 0.058 0.000 1.140 171 T CB -0.251 68.630 68.868 0.022 0.000 0.864 171 T HN 0.382 nan 8.240 nan 0.000 0.455 172 E N 0.636 120.846 120.200 0.017 0.000 2.051 172 E HA -0.121 4.157 4.350 -0.120 0.000 0.192 172 E C 2.208 178.824 176.600 0.026 0.000 0.991 172 E CA 1.385 57.789 56.400 0.008 0.000 0.799 172 E CB -0.169 29.520 29.700 -0.018 0.000 0.748 172 E HN 0.457 nan 8.360 nan 0.000 0.449 173 V N 1.231 121.162 119.914 0.028 0.000 2.379 173 V HA -0.219 3.829 4.120 -0.120 0.000 0.245 173 V C 2.414 178.618 176.094 0.183 0.000 1.044 173 V CA 1.437 63.784 62.300 0.078 0.000 1.036 173 V CB -0.391 31.433 31.823 0.002 0.000 0.664 173 V HN 0.325 nan 8.190 nan 0.000 0.453 174 I N 0.209 120.938 120.570 0.265 0.000 2.127 174 I HA -0.326 3.772 4.170 -0.120 0.000 0.241 174 I C 2.608 178.775 176.117 0.084 0.000 1.075 174 I CA 2.163 63.568 61.300 0.175 0.000 1.334 174 I CB -0.488 37.597 38.000 0.141 0.000 1.040 174 I HN 0.292 nan 8.210 nan 0.000 0.405 175 K N 1.293 121.733 120.400 0.068 0.000 2.034 175 K HA -0.295 3.953 4.320 -0.120 0.000 0.214 175 K C 2.399 179.021 176.600 0.036 0.000 1.051 175 K CA 1.973 58.285 56.287 0.041 0.000 0.931 175 K CB -0.256 32.262 32.500 0.031 0.000 0.715 175 K HN 0.142 nan 8.250 nan 0.000 0.446 176 R N 0.306 120.829 120.500 0.039 0.000 2.096 176 R HA -0.168 4.100 4.340 -0.120 0.000 0.240 176 R C 1.866 178.185 176.300 0.031 0.000 1.139 176 R CA 1.942 58.061 56.100 0.031 0.000 0.952 176 R CB -0.096 30.222 30.300 0.031 0.000 0.854 176 R HN 0.275 nan 8.270 nan 0.000 0.436 177 E N 0.593 120.819 120.200 0.043 0.000 2.152 177 E HA -0.106 4.172 4.350 -0.120 0.000 0.192 177 E C 2.113 178.720 176.600 0.011 0.000 0.983 177 E CA 0.679 57.096 56.400 0.029 0.000 0.818 177 E CB -0.075 29.649 29.700 0.039 0.000 0.758 177 E HN 0.433 nan 8.360 nan 0.000 0.467 178 L N 0.237 121.469 121.223 0.015 0.000 2.027 178 L HA -0.136 4.132 4.340 -0.120 0.000 0.206 178 L C 2.532 179.411 176.870 0.016 0.000 1.074 178 L CA 0.896 55.743 54.840 0.012 0.000 0.745 178 L CB -0.478 41.592 42.059 0.017 0.000 0.898 178 L HN 0.121 nan 8.230 nan 0.000 0.433 179 L N -0.272 120.962 121.223 0.019 0.000 2.141 179 L HA -0.192 4.076 4.340 -0.120 0.000 0.209 179 L C 2.547 179.423 176.870 0.011 0.000 1.094 179 L CA 1.193 56.044 54.840 0.017 0.000 0.763 179 L CB -0.409 41.660 42.059 0.017 0.000 0.908 179 L HN 0.238 nan 8.230 nan 0.000 0.437 180 K N -0.246 120.158 120.400 0.008 0.000 2.283 180 K HA -0.125 4.123 4.320 -0.120 0.000 0.202 180 K C 2.165 178.762 176.600 -0.004 0.000 1.048 180 K CA 0.926 57.214 56.287 0.002 0.000 0.948 180 K CB -0.004 32.497 32.500 0.002 0.000 0.742 180 K HN 0.277 nan 8.250 nan 0.000 0.458 181 R N 0.123 120.622 120.500 -0.002 0.000 2.075 181 R HA 0.062 4.330 4.340 -0.120 0.000 0.220 181 R C 0.551 176.850 176.300 -0.001 0.000 1.118 181 R CA 0.573 56.669 56.100 -0.006 0.000 0.986 181 R CB 0.263 30.560 30.300 -0.005 0.000 0.884 181 R HN -0.038 nan 8.270 nan 0.000 0.439 182 N N -0.189 118.520 118.700 0.015 0.000 2.648 182 N HA 0.028 4.696 4.740 -0.120 0.000 0.261 182 N C -0.324 175.203 175.510 0.030 0.000 1.138 182 N CA -0.088 52.979 53.050 0.028 0.000 0.804 182 N CB 1.489 40.020 38.487 0.072 0.000 1.237 182 N HN 0.033 nan 8.380 nan 0.000 0.532 183 S N 1.288 116.997 115.700 0.015 0.000 2.522 183 S HA -0.001 4.397 4.470 -0.120 0.000 0.227 183 S C 0.983 175.599 174.600 0.026 0.000 0.986 183 S CA 0.528 58.738 58.200 0.016 0.000 0.929 183 S CB -0.029 63.175 63.200 0.006 0.000 0.769 183 S HN 0.550 nan 8.310 nan 0.000 0.529 184 E N 1.105 121.327 120.200 0.037 0.000 2.427 184 E HA 0.153 4.431 4.350 -0.120 0.000 0.196 184 E C 0.804 177.444 176.600 0.067 0.000 1.028 184 E CA 0.377 56.810 56.400 0.054 0.000 0.864 184 E CB -0.201 29.543 29.700 0.073 0.000 0.813 184 E HN 0.844 nan 8.360 nan 0.000 0.514 185 I N -2.787 117.823 120.570 0.066 0.000 2.793 185 I HA 0.393 4.491 4.170 -0.120 0.000 0.313 185 I C -0.078 176.066 176.117 0.044 0.000 0.998 185 I CA -1.004 60.333 61.300 0.061 0.000 1.140 185 I CB 1.909 39.952 38.000 0.070 0.000 1.327 185 I HN -0.308 nan 8.210 nan 0.000 0.491 186 S N 3.090 118.813 115.700 0.039 0.000 2.462 186 S HA 0.678 5.076 4.470 -0.120 0.000 0.294 186 S C -0.706 173.912 174.600 0.030 0.000 1.144 186 S CA -0.475 57.744 58.200 0.032 0.000 1.088 186 S CB 0.912 64.130 63.200 0.029 0.000 1.009 186 S HN 0.504 nan 8.310 nan 0.000 0.484 187 V N 4.532 124.462 119.914 0.026 0.000 2.531 187 V HA 0.581 4.629 4.120 -0.120 0.000 0.301 187 V C -0.144 175.961 176.094 0.017 0.000 1.034 187 V CA -0.627 61.686 62.300 0.023 0.000 0.865 187 V CB 1.724 33.561 31.823 0.024 0.000 0.995 187 V HN 0.905 nan 8.190 nan 0.000 0.424 188 S N 3.162 118.870 115.700 0.013 0.000 2.677 188 S HA 0.788 5.186 4.470 -0.120 0.000 0.304 188 S C -0.862 173.738 174.600 -0.000 0.000 1.108 188 S CA -0.875 57.329 58.200 0.006 0.000 0.944 188 S CB 2.090 65.293 63.200 0.005 0.000 1.127 188 S HN 0.921 nan 8.310 nan 0.000 0.511 189 E N 0.323 120.520 120.200 -0.005 0.000 2.331 189 E HA 0.655 4.933 4.350 -0.120 0.000 0.275 189 E C -1.605 174.983 176.600 -0.021 0.000 0.895 189 E CA -0.754 55.639 56.400 -0.012 0.000 0.753 189 E CB 1.520 31.219 29.700 -0.002 0.000 1.216 189 E HN 0.420 nan 8.360 nan 0.000 0.434 190 I N 1.699 122.249 120.570 -0.034 0.000 2.468 190 I HA 0.341 4.439 4.170 -0.120 0.000 0.285 190 I C -0.529 175.562 176.117 -0.042 0.000 1.039 190 I CA -0.948 60.327 61.300 -0.042 0.000 1.074 190 I CB 1.951 39.912 38.000 -0.065 0.000 1.228 190 I HN 0.777 nan 8.210 nan 0.000 0.436 191 A N 7.745 130.546 122.820 -0.032 0.000 2.797 191 A HA 0.542 4.790 4.320 -0.120 0.000 0.296 191 A C -0.727 176.838 177.584 -0.032 0.000 1.580 191 A CA 0.100 52.120 52.037 -0.028 0.000 1.277 191 A CB -0.312 18.675 19.000 -0.021 0.000 1.101 191 A HN 0.551 nan 8.150 nan 0.000 0.562 192 L N 2.194 123.393 121.223 -0.039 0.000 2.565 192 L HA 0.553 4.821 4.340 -0.120 0.000 0.261 192 L C -1.797 175.051 176.870 -0.037 0.000 0.932 192 L CA -0.379 54.435 54.840 -0.043 0.000 0.878 192 L CB 2.031 44.050 42.059 -0.068 0.000 1.333 192 L HN 0.412 nan 8.230 nan 0.000 0.409 193 N N 4.376 123.069 118.700 -0.011 0.000 2.361 193 N HA 0.561 5.229 4.740 -0.120 0.000 0.302 193 N C -0.797 174.733 175.510 0.032 0.000 1.074 193 N CA -0.268 52.791 53.050 0.016 0.000 0.850 193 N CB 2.246 40.760 38.487 0.045 0.000 1.228 193 N HN 0.596 nan 8.380 nan 0.000 0.491 194 I N 2.410 123.010 120.570 0.049 0.000 2.357 194 I HA 0.045 4.143 4.170 -0.120 0.000 0.300 194 I C 1.033 177.278 176.117 0.213 0.000 1.159 194 I CA -0.091 61.263 61.300 0.088 0.000 1.339 194 I CB -0.114 37.945 38.000 0.097 0.000 1.458 194 I HN 0.294 nan 8.210 nan 0.000 0.577 195 N N 3.630 122.428 118.700 0.164 0.000 2.368 195 N HA 0.039 4.707 4.740 -0.120 0.000 0.176 195 N C 0.060 175.729 175.510 0.265 0.000 1.021 195 N CA 0.800 53.977 53.050 0.211 0.000 0.888 195 N CB 0.251 38.815 38.487 0.128 0.000 0.995 195 N HN 0.519 nan 8.380 nan 0.000 0.437 196 D N -1.716 118.716 120.400 0.053 0.000 2.581 196 D HA 0.050 4.618 4.640 -0.120 0.000 0.232 196 D C 0.521 176.366 176.300 -0.757 0.000 1.143 196 D CA -0.664 53.147 54.000 -0.316 0.000 0.881 196 D CB 1.453 42.154 40.800 -0.164 0.000 1.500 196 D HN -0.123 nan 8.370 nan 0.000 0.458 197 Y N 1.226 120.586 120.300 -1.567 0.000 2.102 197 Y HA -0.331 4.147 4.550 -0.120 0.000 0.280 197 Y C 2.438 178.055 175.900 -0.472 0.000 1.178 197 Y CA 2.776 60.159 58.100 -1.195 0.000 1.146 197 Y CB -0.429 37.346 38.460 -1.143 0.000 0.968 197 Y HN 0.481 nan 8.280 nan 0.000 0.504 198 T N -0.222 114.204 114.554 -0.214 0.000 2.721 198 T HA -0.251 4.027 4.350 -0.120 0.000 0.268 198 T C 1.500 176.160 174.700 -0.067 0.000 1.038 198 T CA 2.079 64.168 62.100 -0.017 0.000 1.145 198 T CB -0.570 68.297 68.868 -0.002 0.000 0.858 198 T HN 0.509 nan 8.240 nan 0.000 0.459 199 D N 0.741 121.032 120.400 -0.181 0.000 2.228 199 D HA -0.063 4.505 4.640 -0.120 0.000 0.203 199 D C 2.029 178.168 176.300 -0.268 0.000 0.988 199 D CA 0.694 54.595 54.000 -0.164 0.000 0.864 199 D CB -0.404 40.319 40.800 -0.129 0.000 0.928 199 D HN 0.442 nan 8.370 nan 0.000 0.469 200 L N 0.357 121.275 121.223 -0.508 0.000 2.187 200 L HA -0.171 4.097 4.340 -0.120 0.000 0.213 200 L C 2.246 178.626 176.870 -0.817 0.000 1.100 200 L CA 0.926 55.274 54.840 -0.820 0.000 0.765 200 L CB -0.468 40.786 42.059 -1.341 0.000 0.904 200 L HN 0.217 nan 8.230 nan 0.000 0.437 201 H N 0.218 119.037 119.070 -0.418 0.000 2.489 201 H HA -0.113 4.372 4.556 -0.119 0.000 0.293 201 H C 2.322 177.629 175.328 -0.035 0.000 1.066 201 H CA 1.582 57.592 56.048 -0.062 0.000 1.305 201 H CB 0.047 29.817 29.762 0.014 0.000 1.386 201 H HN 0.413 nan 8.280 nan 0.000 0.551 202 K N 1.421 121.809 120.400 -0.020 0.000 2.459 202 K HA 0.158 4.406 4.320 -0.120 0.000 0.193 202 K C 0.996 177.551 176.600 -0.075 0.000 1.030 202 K CA 0.324 56.592 56.287 -0.032 0.000 1.026 202 K CB -0.320 32.147 32.500 -0.055 0.000 0.809 202 K HN 0.006 nan 8.250 nan 0.000 0.504 203 V N 3.640 123.468 119.914 -0.143 0.000 2.432 203 V HA 0.201 4.249 4.120 -0.120 0.000 0.271 203 V C -2.160 173.944 176.094 0.017 0.000 1.046 203 V CA -2.070 60.092 62.300 -0.231 0.000 0.945 203 V CB 1.038 32.459 31.823 -0.671 0.000 0.992 203 V HN 0.380 nan 8.190 nan 0.000 0.471 204 P HA 0.099 nan 4.420 nan 0.000 0.269 204 P C -0.107 177.395 177.300 0.336 0.000 1.215 204 P CA -0.314 62.872 63.100 0.144 0.000 0.780 204 P CB 0.817 32.560 31.700 0.071 0.000 0.898 205 E N 0.565 120.954 120.200 0.315 0.000 2.413 205 E HA 0.354 4.632 4.350 -0.120 0.000 0.263 205 E C -0.688 176.094 176.600 0.303 0.000 1.015 205 E CA -0.206 56.393 56.400 0.331 0.000 0.916 205 E CB 0.353 30.165 29.700 0.186 0.000 0.947 205 E HN 0.569 nan 8.360 nan 0.000 0.440 206 A N 3.615 126.636 122.820 0.335 0.000 2.568 206 A HA 0.251 4.499 4.320 -0.120 0.000 0.291 206 A C -0.200 177.513 177.584 0.216 0.000 1.159 206 A CA -0.487 51.708 52.037 0.262 0.000 0.679 206 A CB 0.898 20.085 19.000 0.312 0.000 1.285 206 A HN 0.665 nan 8.150 nan 0.000 0.428 207 D N -0.474 120.041 120.400 0.192 0.000 2.182 207 D HA 0.078 4.646 4.640 -0.120 0.000 0.201 207 D C 0.377 176.858 176.300 0.303 0.000 0.986 207 D CA 2.353 56.477 54.000 0.206 0.000 0.847 207 D CB 0.167 41.065 40.800 0.163 0.000 0.942 207 D HN 0.453 nan 8.370 nan 0.000 0.467 208 I N -1.516 119.228 120.570 0.291 0.000 2.828 208 I HA 0.193 4.291 4.170 -0.120 0.000 0.295 208 I C -1.692 174.686 176.117 0.435 0.000 1.459 208 I CA -0.943 60.507 61.300 0.250 0.000 1.015 208 I CB 1.311 39.404 38.000 0.155 0.000 1.345 208 I HN -0.235 nan 8.210 nan 0.000 0.449 209 W N 6.084 127.457 121.300 0.122 0.000 2.361 209 W HA 0.513 5.098 4.660 -0.125 0.000 0.309 209 W C -0.495 176.091 176.519 0.112 0.000 1.122 209 W CA -0.980 56.433 57.345 0.113 0.000 1.208 209 W CB 1.270 30.803 29.460 0.123 0.000 1.246 209 W HN 0.021 nan 8.180 nan 0.000 0.490 210 V N 5.276 125.352 119.914 0.271 0.000 2.353 210 V HA 0.181 4.229 4.120 -0.120 0.000 0.264 210 V C -0.060 176.120 176.094 0.144 0.000 1.049 210 V CA -0.756 61.655 62.300 0.184 0.000 0.896 210 V CB 0.503 32.399 31.823 0.122 0.000 1.025 210 V HN 0.219 nan 8.190 nan 0.000 0.475 211 V N 5.261 125.273 119.914 0.162 0.000 2.328 211 V HA 0.363 4.411 4.120 -0.120 0.000 0.278 211 V C 0.778 176.898 176.094 0.043 0.000 1.021 211 V CA 0.345 62.695 62.300 0.083 0.000 0.838 211 V CB 1.300 33.158 31.823 0.058 0.000 0.999 211 V HN 1.001 nan 8.190 nan 0.000 0.447 212 S N 2.761 118.470 115.700 0.016 0.000 2.787 212 S HA 0.386 4.784 4.470 -0.120 0.000 0.255 212 S C 0.687 175.275 174.600 -0.019 0.000 1.051 212 S CA 0.328 58.527 58.200 -0.001 0.000 1.124 212 S CB 0.539 63.755 63.200 0.026 0.000 1.104 212 S HN 0.880 nan 8.310 nan 0.000 0.623 213 A N 2.486 125.297 122.820 -0.016 0.000 2.477 213 A HA 0.472 4.720 4.320 -0.120 0.000 0.246 213 A C 0.489 178.063 177.584 -0.017 0.000 1.078 213 A CA 0.190 52.226 52.037 -0.002 0.000 0.770 213 A CB 0.013 19.015 19.000 0.004 0.000 1.011 213 A HN 0.545 nan 8.150 nan 0.000 0.494 214 D N -0.308 120.104 120.400 0.020 0.000 2.501 214 D HA 0.219 4.787 4.640 -0.120 0.000 0.226 214 D C -0.167 176.193 176.300 0.100 0.000 1.198 214 D CA 0.109 54.122 54.000 0.022 0.000 0.830 214 D CB -0.215 40.602 40.800 0.028 0.000 1.014 214 D HN 0.554 nan 8.370 nan 0.000 0.496 215 H N 0.439 119.497 119.070 -0.019 0.000 2.744 215 H HA 0.400 4.884 4.556 -0.121 0.000 0.339 215 H C -2.592 172.718 175.328 -0.031 0.000 1.004 215 H CA -1.584 54.464 56.048 -0.000 0.000 1.257 215 H CB 2.069 31.851 29.762 0.034 0.000 1.552 215 H HN -0.154 nan 8.280 nan 0.000 0.522 216 P HA -0.014 nan 4.420 nan 0.000 0.293 216 P C 0.887 178.008 177.300 -0.299 0.000 1.298 216 P CA -0.384 62.335 63.100 -0.634 0.000 0.757 216 P CB 0.696 32.058 31.700 -0.563 0.000 1.262 217 F N 0.166 119.930 119.950 -0.311 0.000 2.365 217 F HA -0.058 4.397 4.527 -0.121 0.000 0.300 217 F C 1.005 176.666 175.800 -0.232 0.000 1.090 217 F CA 1.083 58.990 58.000 -0.155 0.000 1.408 217 F CB -1.633 37.380 39.000 0.022 0.000 1.060 217 F HN 0.126 nan 8.300 nan 0.000 0.534 218 N N 1.183 119.076 118.700 -1.346 0.000 2.320 218 N HA -0.002 4.666 4.740 -0.120 0.000 0.237 218 N C 1.128 176.035 175.510 -1.005 0.000 1.129 218 N CA 0.039 52.331 53.050 -1.264 0.000 0.854 218 N CB -0.326 37.311 38.487 -1.417 0.000 1.083 218 N HN 0.395 nan 8.380 nan 0.000 0.504 219 L N 0.364 121.140 121.223 -0.745 0.000 2.042 219 L HA 0.014 4.282 4.340 -0.120 0.000 0.210 219 L C 1.820 178.487 176.870 -0.339 0.000 1.076 219 L CA 1.251 55.792 54.840 -0.497 0.000 0.749 219 L CB -0.636 41.257 42.059 -0.277 0.000 0.893 219 L HN 0.245 nan 8.230 nan 0.000 0.432 220 I N -0.277 120.046 120.570 -0.412 0.000 2.493 220 I HA -0.227 3.871 4.170 -0.120 0.000 0.254 220 I C 1.912 177.738 176.117 -0.485 0.000 1.160 220 I CA 1.342 62.337 61.300 -0.508 0.000 1.445 220 I CB -0.593 36.977 38.000 -0.717 0.000 1.086 220 I HN 0.401 nan 8.210 nan 0.000 0.433 221 N N -0.770 117.706 118.700 -0.374 0.000 2.216 221 N HA -0.184 4.484 4.740 -0.120 0.000 0.183 221 N C 1.366 176.915 175.510 0.064 0.000 1.017 221 N CA 1.329 54.282 53.050 -0.161 0.000 0.861 221 N CB -0.339 38.043 38.487 -0.174 0.000 0.986 221 N HN 0.311 nan 8.380 nan 0.000 0.428 222 W N 1.129 122.380 121.300 -0.081 0.000 2.353 222 W HA 0.002 4.590 4.660 -0.120 0.000 0.319 222 W C 2.163 178.723 176.519 0.069 0.000 1.207 222 W CA 0.261 57.669 57.345 0.105 0.000 1.291 222 W CB -1.194 28.328 29.460 0.102 0.000 1.159 222 W HN -0.134 nan 8.180 nan 0.000 0.478 223 V N 1.007 121.004 119.914 0.137 0.000 2.282 223 V HA -0.363 3.684 4.120 -0.120 0.000 0.249 223 V C 2.135 178.113 176.094 -0.193 0.000 1.057 223 V CA 2.375 64.650 62.300 -0.043 0.000 1.032 223 V CB -1.248 30.444 31.823 -0.217 0.000 0.645 223 V HN 0.203 nan 8.190 nan 0.000 0.447 224 N N 0.498 119.027 118.700 -0.285 0.000 2.025 224 N HA -0.240 4.428 4.740 -0.120 0.000 0.194 224 N C 1.911 177.387 175.510 -0.056 0.000 1.044 224 N CA 2.176 55.108 53.050 -0.197 0.000 0.851 224 N CB -0.344 38.106 38.487 -0.062 0.000 1.036 224 N HN 0.437 nan 8.380 nan 0.000 0.422 225 K N -1.015 119.421 120.400 0.061 0.000 2.020 225 K HA -0.278 3.970 4.320 -0.120 0.000 0.212 225 K C 2.178 178.878 176.600 0.166 0.000 1.050 225 K CA 1.717 58.071 56.287 0.111 0.000 0.929 225 K CB -0.577 32.016 32.500 0.153 0.000 0.714 225 K HN 0.363 nan 8.250 nan 0.000 0.443 226 Y N 1.154 121.560 120.300 0.176 0.000 2.081 226 Y HA -0.346 4.131 4.550 -0.121 0.000 0.280 226 Y C 2.403 178.258 175.900 -0.076 0.000 1.163 226 Y CA 2.030 60.155 58.100 0.042 0.000 1.135 226 Y CB -0.649 37.703 38.460 -0.181 0.000 0.970 226 Y HN 0.215 nan 8.280 nan 0.000 0.498 227 C N -0.948 118.330 119.300 -0.036 0.000 2.422 227 C HA -0.141 4.247 4.460 -0.120 0.000 0.279 227 C C 2.804 177.766 174.990 -0.047 0.000 1.305 227 C CA 0.964 59.900 59.018 -0.138 0.000 1.757 227 C CB -1.231 26.496 27.740 -0.021 0.000 1.962 227 C HN 0.536 nan 8.230 nan 0.000 0.499 228 V N 0.929 120.788 119.914 -0.091 0.000 2.287 228 V HA -0.238 3.810 4.120 -0.120 0.000 0.248 228 V C 2.503 178.593 176.094 -0.007 0.000 1.053 228 V CA 1.975 64.268 62.300 -0.012 0.000 1.027 228 V CB -0.592 31.180 31.823 -0.085 0.000 0.646 228 V HN 0.524 nan 8.190 nan 0.000 0.447 229 R N 0.090 120.538 120.500 -0.087 0.000 2.189 229 R HA 0.074 4.342 4.340 -0.120 0.000 0.218 229 R C 2.018 178.202 176.300 -0.193 0.000 1.074 229 R CA 1.103 57.136 56.100 -0.111 0.000 0.991 229 R CB -0.330 29.917 30.300 -0.089 0.000 0.883 229 R HN 0.509 nan 8.270 nan 0.000 0.457 230 A N 0.747 123.370 122.820 -0.329 0.000 2.275 230 A HA 0.040 4.288 4.320 -0.120 0.000 0.212 230 A C 0.332 177.814 177.584 -0.169 0.000 1.201 230 A CA -0.114 51.720 52.037 -0.340 0.000 0.843 230 A CB -0.086 18.535 19.000 -0.632 0.000 0.873 230 A HN 0.403 nan 8.150 nan 0.000 0.492 231 N N -1.201 117.446 118.700 -0.089 0.000 2.740 231 N HA -0.187 4.481 4.740 -0.120 0.000 0.248 231 N C -0.314 175.160 175.510 -0.060 0.000 1.062 231 N CA 1.124 54.153 53.050 -0.034 0.000 0.704 231 N CB -1.069 37.393 38.487 -0.040 0.000 0.968 231 N HN 0.665 nan 8.380 nan 0.000 0.547 232 Q N 0.122 119.875 119.800 -0.079 0.000 2.348 232 Q HA 0.544 4.811 4.340 -0.120 0.000 0.265 232 Q C -2.734 173.211 176.000 -0.092 0.000 0.998 232 Q CA -2.098 53.586 55.803 -0.199 0.000 0.831 232 Q CB 1.444 29.866 28.738 -0.525 0.000 1.251 232 Q HN 0.067 nan 8.270 nan 0.000 0.456 233 P HA 0.113 nan 4.420 nan 0.000 0.268 233 P C -1.573 175.682 177.300 -0.075 0.000 1.204 233 P CA 0.207 63.207 63.100 -0.167 0.000 0.768 233 P CB 0.130 31.713 31.700 -0.194 0.000 0.842 234 Y N 1.416 121.672 120.300 -0.073 0.000 2.597 234 Y HA 0.772 5.248 4.550 -0.124 0.000 0.340 234 Y C -1.738 174.162 175.900 0.000 0.000 1.097 234 Y CA -1.732 56.374 58.100 0.010 0.000 1.037 234 Y CB 1.121 39.626 38.460 0.075 0.000 1.305 234 Y HN 0.268 nan 8.280 nan 0.000 0.463 235 I N 2.789 123.511 120.570 0.253 0.000 2.498 235 I HA 0.411 4.509 4.170 -0.120 0.000 0.290 235 I C -1.378 174.917 176.117 0.297 0.000 1.032 235 I CA -0.714 60.691 61.300 0.175 0.000 1.073 235 I CB 1.498 39.543 38.000 0.075 0.000 1.251 235 I HN 0.937 nan 8.210 nan 0.000 0.426 236 N N 5.424 124.289 118.700 0.275 0.000 2.473 236 N HA 0.782 5.450 4.740 -0.120 0.000 0.291 236 N C -1.281 174.333 175.510 0.174 0.000 1.083 236 N CA -0.344 52.826 53.050 0.200 0.000 0.951 236 N CB 1.504 40.100 38.487 0.181 0.000 1.164 236 N HN 0.690 nan 8.380 nan 0.000 0.480 237 A N 1.544 124.442 122.820 0.130 0.000 2.547 237 A HA 0.746 4.994 4.320 -0.120 0.000 0.297 237 A C -0.358 177.262 177.584 0.059 0.000 1.056 237 A CA -0.139 51.986 52.037 0.147 0.000 0.688 237 A CB 1.559 20.661 19.000 0.170 0.000 1.282 237 A HN 0.858 nan 8.150 nan 0.000 0.400 238 G N -0.137 108.694 108.800 0.052 0.000 2.565 238 G HA2 0.676 4.564 3.960 -0.120 0.000 0.142 238 G HA3 0.676 4.564 3.960 -0.120 0.000 0.142 238 G C -1.333 173.571 174.900 0.007 0.000 1.181 238 G CA 0.583 45.607 45.100 -0.127 0.000 1.066 238 G HN 2.160 nan 8.290 nan 0.000 0.530 239 Y N -1.752 118.592 120.300 0.074 0.000 2.662 239 Y HA 0.601 5.070 4.550 -0.135 0.000 0.334 239 Y C -0.680 175.255 175.900 0.058 0.000 1.185 239 Y CA -1.292 56.841 58.100 0.055 0.000 1.074 239 Y CB 1.359 39.851 38.460 0.054 0.000 1.330 239 Y HN 1.080 nan 8.280 nan 0.000 0.458 240 V N 0.598 120.640 119.914 0.213 0.000 2.276 240 V HA 0.546 4.594 4.120 -0.120 0.000 0.268 240 V C 0.003 176.198 176.094 0.167 0.000 1.032 240 V CA -0.631 61.763 62.300 0.156 0.000 0.810 240 V CB -0.239 31.588 31.823 0.007 0.000 1.060 240 V HN 1.014 nan 8.190 nan 0.000 0.446 241 N N 4.520 123.399 118.700 0.299 0.000 1.629 241 N HA -0.333 4.335 4.740 -0.120 0.000 0.153 241 N C 0.872 176.414 175.510 0.055 0.000 0.652 241 N CA 2.621 55.764 53.050 0.155 0.000 1.156 241 N CB -1.013 37.537 38.487 0.104 0.000 1.324 241 N HN 1.007 nan 8.380 nan 0.000 0.449 242 D N 1.014 121.406 120.400 -0.013 0.000 2.349 242 D HA 0.223 4.791 4.640 -0.120 0.000 0.224 242 D C 0.459 176.721 176.300 -0.064 0.000 1.029 242 D CA 0.438 54.421 54.000 -0.028 0.000 0.879 242 D CB -0.086 40.684 40.800 -0.049 0.000 0.906 242 D HN 0.520 nan 8.370 nan 0.000 0.528 243 I N 1.149 121.641 120.570 -0.131 0.000 2.321 243 I HA 0.367 4.465 4.170 -0.120 0.000 0.291 243 I C 0.079 176.198 176.117 0.004 0.000 0.998 243 I CA -1.252 59.919 61.300 -0.215 0.000 1.227 243 I CB 1.505 39.157 38.000 -0.579 0.000 1.368 243 I HN -0.011 nan 8.210 nan 0.000 0.466 244 A N 6.924 129.791 122.820 0.078 0.000 2.450 244 A HA 0.569 4.817 4.320 -0.120 0.000 0.255 244 A C -0.292 177.411 177.584 0.198 0.000 1.096 244 A CA -0.145 51.994 52.037 0.170 0.000 0.778 244 A CB 0.339 19.436 19.000 0.162 0.000 1.031 244 A HN 0.501 nan 8.150 nan 0.000 0.494 245 V N 3.440 123.486 119.914 0.220 0.000 2.588 245 V HA 0.707 4.755 4.120 -0.120 0.000 0.304 245 V C -0.786 175.484 176.094 0.294 0.000 1.042 245 V CA -0.328 62.091 62.300 0.197 0.000 0.877 245 V CB 1.242 33.124 31.823 0.099 0.000 0.996 245 V HN 0.946 nan 8.190 nan 0.000 0.425 246 F N 1.707 121.705 119.950 0.079 0.000 2.608 246 F HA 0.978 5.508 4.527 0.004 0.000 0.309 246 F C -0.050 175.794 175.800 0.073 0.000 1.103 246 F CA -0.283 57.760 58.000 0.072 0.000 0.954 246 F CB 1.669 40.708 39.000 0.064 0.000 1.267 246 F HN 1.145 nan 8.300 nan 0.000 0.444 247 G N 2.222 111.045 108.800 0.037 0.000 2.663 247 G HA2 0.155 4.043 3.960 -0.120 0.000 0.686 247 G HA3 0.155 4.043 3.960 -0.120 0.000 0.686 247 G C -3.444 171.494 174.900 0.063 0.000 1.288 247 G CA -0.754 44.317 45.100 -0.048 0.000 0.836 247 G HN 0.677 nan 8.290 nan 0.000 0.584 248 P HA 0.460 nan 4.420 nan 0.000 0.274 248 P C -0.402 176.872 177.300 -0.044 0.000 1.246 248 P CA -0.482 62.625 63.100 0.011 0.000 0.795 248 P CB 1.166 32.897 31.700 0.051 0.000 1.006 249 L N 3.106 124.259 121.223 -0.115 0.000 2.277 249 L HA 0.360 4.628 4.340 -0.120 0.000 0.284 249 L C -1.148 175.540 176.870 -0.304 0.000 1.028 249 L CA -1.201 53.501 54.840 -0.229 0.000 0.835 249 L CB -0.681 41.258 42.059 -0.200 0.000 1.215 249 L HN 0.233 nan 8.230 nan 0.000 0.425 250 Y N 5.246 125.152 120.300 -0.657 0.000 2.336 250 Y HA 0.573 5.050 4.550 -0.123 0.000 0.335 250 Y C -0.830 174.809 175.900 -0.434 0.000 1.046 250 Y CA -0.384 57.364 58.100 -0.587 0.000 1.198 250 Y CB 1.021 38.942 38.460 -0.898 0.000 1.182 250 Y HN 0.386 nan 8.280 nan 0.000 0.502 251 V N 9.450 128.846 119.914 -0.863 0.000 2.376 251 V HA 0.317 4.365 4.120 -0.120 0.000 0.287 251 V C -2.313 173.269 176.094 -0.854 0.000 1.015 251 V CA -2.286 59.599 62.300 -0.692 0.000 0.834 251 V CB 1.315 32.972 31.823 -0.277 0.000 1.001 251 V HN 0.747 nan 8.190 nan 0.000 0.428 252 P HA 0.115 nan 4.420 nan 0.000 0.258 252 P C 1.108 178.267 177.300 -0.236 0.000 1.172 252 P CA 1.663 64.472 63.100 -0.486 0.000 0.762 252 P CB 0.377 31.949 31.700 -0.213 0.000 0.764 253 G N 3.276 111.993 108.800 -0.139 0.000 2.179 253 G HA2 -0.313 3.575 3.960 -0.120 0.000 0.260 253 G HA3 -0.313 3.575 3.960 -0.120 0.000 0.260 253 G C 0.896 175.751 174.900 -0.076 0.000 0.977 253 G CA 0.275 45.333 45.100 -0.071 0.000 0.641 253 G HN 0.550 nan 8.290 nan 0.000 0.533 254 K N -0.950 119.378 120.400 -0.119 0.000 2.464 254 K HA 0.253 4.501 4.320 -0.120 0.000 0.206 254 K C 0.534 177.083 176.600 -0.085 0.000 1.186 254 K CA 0.671 56.903 56.287 -0.092 0.000 0.990 254 K CB 1.246 33.691 32.500 -0.092 0.000 1.003 254 K HN 0.238 nan 8.250 nan 0.000 0.562 255 T N -0.486 114.004 114.554 -0.106 0.000 2.864 255 T HA 0.456 4.734 4.350 -0.120 0.000 0.299 255 T C -0.795 173.922 174.700 0.028 0.000 1.166 255 T CA -0.581 61.480 62.100 -0.065 0.000 1.007 255 T CB 1.749 70.544 68.868 -0.120 0.000 1.219 255 T HN 0.219 nan 8.240 nan 0.000 0.506 256 G N 0.470 109.299 108.800 0.048 0.000 2.569 256 G HA2 0.463 4.351 3.960 -0.120 0.000 0.249 256 G HA3 0.463 4.351 3.960 -0.120 0.000 0.249 256 G C 0.702 175.712 174.900 0.184 0.000 1.216 256 G CA -0.150 45.003 45.100 0.088 0.000 0.845 256 G HN 1.090 nan 8.290 nan 0.000 0.568 257 C N 0.740 120.125 119.300 0.142 0.000 2.352 257 C HA 0.521 4.909 4.460 -0.120 0.000 0.387 257 C C 1.632 176.676 174.990 0.089 0.000 1.294 257 C CA -0.985 58.070 59.018 0.061 0.000 2.137 257 C CB 0.339 28.016 27.740 -0.105 0.000 2.146 257 C HN 0.738 nan 8.230 nan 0.000 0.559 258 Y N 0.686 120.985 120.300 -0.002 0.000 2.207 258 Y HA -0.069 4.407 4.550 -0.124 0.000 0.287 258 Y C 2.405 178.303 175.900 -0.003 0.000 1.156 258 Y CA 2.614 60.728 58.100 0.025 0.000 1.182 258 Y CB -0.147 38.346 38.460 0.054 0.000 0.979 258 Y HN 0.832 nan 8.280 nan 0.000 0.521 259 E N -1.264 118.983 120.200 0.079 0.000 2.299 259 E HA -0.082 4.196 4.350 -0.120 0.000 0.193 259 E C 2.263 178.845 176.600 -0.029 0.000 0.998 259 E CA 0.686 57.093 56.400 0.012 0.000 0.851 259 E CB -0.521 29.205 29.700 0.042 0.000 0.795 259 E HN 0.467 nan 8.360 nan 0.000 0.492 260 C N 0.653 119.940 119.300 -0.021 0.000 2.367 260 C HA -0.174 4.214 4.460 -0.120 0.000 0.276 260 C C 2.207 177.176 174.990 -0.036 0.000 1.195 260 C CA 0.999 60.006 59.018 -0.018 0.000 1.756 260 C CB -0.518 27.219 27.740 -0.004 0.000 2.046 260 C HN 0.449 nan 8.230 nan 0.000 0.453 261 Q N -0.074 119.689 119.800 -0.062 0.000 2.408 261 Q HA 0.147 4.415 4.340 -0.120 0.000 0.205 261 Q C 1.201 177.158 176.000 -0.071 0.000 0.919 261 Q CA 1.187 56.953 55.803 -0.061 0.000 0.932 261 Q CB -0.527 28.171 28.738 -0.066 0.000 1.058 261 Q HN 0.762 nan 8.270 nan 0.000 0.517 262 K N 0.434 120.777 120.400 -0.095 0.000 4.007 262 K HA -0.143 4.105 4.320 -0.120 0.000 0.279 262 K C 0.707 177.252 176.600 -0.093 0.000 0.919 262 K CA 0.817 57.050 56.287 -0.091 0.000 0.800 262 K CB -2.961 29.509 32.500 -0.049 0.000 1.572 262 K HN 0.131 nan 8.250 nan 0.000 0.443 263 V N -0.453 119.377 119.914 -0.140 0.000 2.825 263 V HA 0.105 4.153 4.120 -0.120 0.000 0.246 263 V C 1.398 177.441 176.094 -0.086 0.000 1.068 263 V CA 0.799 63.037 62.300 -0.103 0.000 1.088 263 V CB 0.660 32.415 31.823 -0.113 0.000 0.733 263 V HN 1.161 nan 8.190 nan 0.000 0.468 264 V N -0.909 118.935 119.914 -0.117 0.000 2.539 264 V HA 0.893 4.941 4.120 -0.120 0.000 0.292 264 V C 0.107 176.179 176.094 -0.036 0.000 1.045 264 V CA -0.988 61.274 62.300 -0.064 0.000 0.945 264 V CB 0.998 32.795 31.823 -0.043 0.000 0.993 264 V HN 0.184 nan 8.190 nan 0.000 0.464 265 A N 2.406 125.211 122.820 -0.025 0.000 2.354 265 A HA 0.600 4.848 4.320 -0.120 0.000 0.269 265 A C 0.471 178.059 177.584 0.007 0.000 1.109 265 A CA 0.236 52.264 52.037 -0.015 0.000 0.800 265 A CB -0.096 18.887 19.000 -0.027 0.000 1.045 265 A HN 1.460 nan 8.150 nan 0.000 0.489 266 D N 1.986 122.405 120.400 0.032 0.000 2.338 266 D HA 0.403 4.971 4.640 -0.120 0.000 0.255 266 D C 1.089 177.431 176.300 0.070 0.000 1.237 266 D CA -0.258 53.801 54.000 0.097 0.000 0.883 266 D CB 0.027 40.898 40.800 0.118 0.000 1.087 266 D HN 0.591 nan 8.370 nan 0.000 0.485 267 L N 0.447 121.706 121.223 0.059 0.000 1.951 267 L HA -0.142 4.126 4.340 -0.120 0.000 0.222 267 L C 0.637 177.345 176.870 -0.270 0.000 1.078 267 L CA 1.151 55.862 54.840 -0.215 0.000 0.778 267 L CB -0.509 41.253 42.059 -0.495 0.000 0.893 267 L HN 0.636 nan 8.230 nan 0.000 0.436 268 Y N -0.127 120.119 120.300 -0.090 0.000 2.393 268 Y HA 0.497 4.974 4.550 -0.120 0.000 0.338 268 Y C 0.642 176.518 175.900 -0.042 0.000 1.029 268 Y CA -0.163 57.871 58.100 -0.111 0.000 1.239 268 Y CB 0.636 38.967 38.460 -0.215 0.000 1.170 268 Y HN 0.172 nan 8.280 nan 0.000 0.515 269 G N 1.202 110.045 108.800 0.073 0.000 2.380 269 G HA2 0.313 4.201 3.960 -0.120 0.000 0.250 269 G HA3 0.313 4.201 3.960 -0.120 0.000 0.250 269 G C -1.107 173.796 174.900 0.004 0.000 1.578 269 G CA -0.457 44.667 45.100 0.040 0.000 0.974 269 G HN 0.728 nan 8.290 nan 0.000 0.680 270 S N 0.286 115.979 115.700 -0.012 0.000 3.144 270 S HA 0.888 5.286 4.470 -0.120 0.000 0.325 270 S C 1.366 175.953 174.600 -0.021 0.000 1.161 270 S CA 1.467 59.657 58.200 -0.018 0.000 0.920 270 S CB 0.806 63.990 63.200 -0.025 0.000 1.340 270 S HN 1.752 nan 8.310 nan 0.000 0.681 271 E N -0.039 120.148 120.200 -0.021 0.000 2.083 271 E HA 0.359 4.637 4.350 -0.120 0.000 0.193 271 E C 0.881 177.465 176.600 -0.028 0.000 0.950 271 E CA 0.942 57.330 56.400 -0.020 0.000 0.849 271 E CB -1.296 28.396 29.700 -0.013 0.000 0.827 271 E HN 0.973 nan 8.360 nan 0.000 0.465 272 K N 1.257 121.641 120.400 -0.026 0.000 2.339 272 K HA 0.559 4.807 4.320 -0.120 0.000 0.286 272 K C 1.212 177.782 176.600 -0.049 0.000 1.050 272 K CA 0.699 56.971 56.287 -0.026 0.000 0.956 272 K CB -0.359 32.135 32.500 -0.012 0.000 0.990 272 K HN 0.654 nan 8.250 nan 0.000 0.475 273 E N 1.978 122.141 120.200 -0.061 0.000 2.077 273 E HA -0.302 3.976 4.350 -0.120 0.000 0.193 273 E C 1.818 178.369 176.600 -0.082 0.000 0.989 273 E CA 2.100 58.416 56.400 -0.141 0.000 0.800 273 E CB -1.019 28.624 29.700 -0.095 0.000 0.746 273 E HN 0.975 nan 8.360 nan 0.000 0.452 274 N N 0.248 118.968 118.700 0.034 0.000 2.091 274 N HA -0.121 4.547 4.740 -0.120 0.000 0.193 274 N C 1.658 177.207 175.510 0.064 0.000 1.021 274 N CA 1.943 55.046 53.050 0.089 0.000 0.862 274 N CB -0.325 38.196 38.487 0.056 0.000 1.018 274 N HN 0.402 nan 8.380 nan 0.000 0.429 275 I N 0.315 120.896 120.570 0.017 0.000 2.406 275 I HA -0.111 3.987 4.170 -0.120 0.000 0.249 275 I C 1.766 177.881 176.117 -0.004 0.000 1.122 275 I CA 1.012 62.318 61.300 0.008 0.000 1.431 275 I CB -0.436 37.562 38.000 -0.003 0.000 1.087 275 I HN 0.125 nan 8.210 nan 0.000 0.424 276 D N -0.576 119.793 120.400 -0.051 0.000 2.117 276 D HA -0.226 4.342 4.640 -0.120 0.000 0.197 276 D C 2.201 178.467 176.300 -0.057 0.000 0.987 276 D CA 1.450 55.400 54.000 -0.084 0.000 0.829 276 D CB -0.000 40.704 40.800 -0.159 0.000 0.961 276 D HN 0.341 nan 8.370 nan 0.000 0.460 277 H N 0.412 119.493 119.070 0.019 0.000 2.353 277 H HA -0.035 4.449 4.556 -0.120 0.000 0.300 277 H C 2.076 177.418 175.328 0.022 0.000 1.090 277 H CA 1.146 57.206 56.048 0.020 0.000 1.327 277 H CB 0.087 29.857 29.762 0.013 0.000 1.383 277 H HN 0.286 nan 8.280 nan 0.000 0.508 278 K N 0.219 120.699 120.400 0.134 0.000 2.062 278 K HA -0.043 4.205 4.320 -0.120 0.000 0.205 278 K C 2.412 179.038 176.600 0.045 0.000 1.051 278 K CA 0.845 57.178 56.287 0.075 0.000 0.941 278 K CB -0.020 32.511 32.500 0.051 0.000 0.719 278 K HN 0.139 nan 8.250 nan 0.000 0.440 279 I N 1.888 122.472 120.570 0.023 0.000 2.118 279 I HA -0.346 3.752 4.170 -0.120 0.000 0.241 279 I C 2.300 178.412 176.117 -0.009 0.000 1.070 279 I CA 1.600 62.889 61.300 -0.019 0.000 1.327 279 I CB -0.240 37.738 38.000 -0.036 0.000 1.034 279 I HN 0.142 nan 8.210 nan 0.000 0.405 280 K N 0.033 120.486 120.400 0.088 0.000 2.097 280 K HA -0.207 4.041 4.320 -0.120 0.000 0.206 280 K C 2.061 178.779 176.600 0.197 0.000 1.049 280 K CA 1.289 57.725 56.287 0.247 0.000 0.933 280 K CB -0.248 32.384 32.500 0.219 0.000 0.717 280 K HN 0.166 nan 8.250 nan 0.000 0.442 281 L N 1.304 122.598 121.223 0.117 0.000 2.072 281 L HA -0.067 4.201 4.340 -0.120 0.000 0.205 281 L C 1.890 178.802 176.870 0.071 0.000 1.079 281 L CA 1.329 56.223 54.840 0.090 0.000 0.752 281 L CB -0.152 41.946 42.059 0.066 0.000 0.906 281 L HN 0.105 nan 8.230 nan 0.000 0.436 282 I N -0.002 120.593 120.570 0.041 0.000 2.127 282 I HA -0.335 3.763 4.170 -0.120 0.000 0.241 282 I C 2.010 178.142 176.117 0.026 0.000 1.075 282 I CA 1.408 62.723 61.300 0.025 0.000 1.334 282 I CB -0.589 37.411 38.000 -0.001 0.000 1.040 282 I HN 0.368 nan 8.210 nan 0.000 0.405 283 N N 0.627 119.294 118.700 -0.055 0.000 2.244 283 N HA -0.141 4.527 4.740 -0.120 0.000 0.183 283 N C 2.015 177.572 175.510 0.079 0.000 1.016 283 N CA 1.723 54.683 53.050 -0.150 0.000 0.866 283 N CB -0.415 37.649 38.487 -0.704 0.000 0.980 283 N HN 0.418 nan 8.380 nan 0.000 0.430 284 S N 0.108 115.927 115.700 0.199 0.000 2.447 284 S HA -0.042 4.356 4.470 -0.120 0.000 0.233 284 S C 1.725 176.419 174.600 0.158 0.000 1.006 284 S CA 0.571 58.902 58.200 0.219 0.000 0.957 284 S CB -0.041 63.254 63.200 0.158 0.000 0.773 284 S HN 0.191 nan 8.310 nan 0.000 0.507 285 R N -0.265 120.315 120.500 0.133 0.000 2.356 285 R HA 0.345 4.613 4.340 -0.120 0.000 0.234 285 R C -0.337 176.035 176.300 0.119 0.000 0.929 285 R CA -0.524 55.637 56.100 0.101 0.000 1.084 285 R CB -0.193 30.146 30.300 0.066 0.000 1.105 285 R HN 0.452 nan 8.270 nan 0.000 0.515 286 F N 1.657 121.623 119.950 0.027 0.000 2.495 286 F HA 0.146 4.599 4.527 -0.124 0.000 0.365 286 F C -0.295 175.531 175.800 0.044 0.000 1.090 286 F CA 0.345 58.359 58.000 0.022 0.000 1.235 286 F CB 0.497 39.501 39.000 0.006 0.000 1.119 286 F HN -0.276 nan 8.300 nan 0.000 0.562 287 K N 8.010 127.932 120.400 -0.797 0.000 2.507 287 K HA 0.441 4.689 4.320 -0.120 0.000 0.252 287 K C -2.730 173.310 176.600 -0.933 0.000 0.943 287 K CA -2.096 53.801 56.287 -0.649 0.000 0.808 287 K CB 1.524 33.860 32.500 -0.273 0.000 1.142 287 K HN 0.341 nan 8.250 nan 0.000 0.426 288 P HA 0.039 nan 4.420 nan 0.000 0.268 288 P C -1.031 176.185 177.300 -0.141 0.000 1.205 288 P CA -0.270 62.643 63.100 -0.312 0.000 0.771 288 P CB 0.938 32.770 31.700 0.222 0.000 0.858 289 A N 2.507 125.285 122.820 -0.070 0.000 3.037 289 A HA 0.289 4.537 4.320 -0.120 0.000 0.272 289 A C 0.731 178.262 177.584 -0.088 0.000 1.723 289 A CA -0.291 51.701 52.037 -0.075 0.000 1.413 289 A CB -1.449 17.512 19.000 -0.064 0.000 1.112 289 A HN 0.603 nan 8.150 nan 0.000 0.606 290 T N -1.356 113.132 114.554 -0.110 0.000 2.937 290 T HA 0.367 4.644 4.350 -0.120 0.000 0.316 290 T C -0.561 174.128 174.700 -0.019 0.000 1.079 290 T CA 0.171 62.148 62.100 -0.204 0.000 1.131 290 T CB 0.443 69.234 68.868 -0.129 0.000 1.000 290 T HN 0.744 nan 8.240 nan 0.000 0.549 291 F N 1.544 121.325 119.950 -0.283 0.000 2.881 291 F HA 0.567 5.030 4.527 -0.107 0.000 0.348 291 F C 0.669 176.362 175.800 -0.179 0.000 1.240 291 F CA -1.177 56.717 58.000 -0.177 0.000 1.130 291 F CB 0.379 39.292 39.000 -0.146 0.000 1.417 291 F HN 0.842 nan 8.300 nan 0.000 0.585 292 A N 6.302 128.910 122.820 -0.354 0.000 1.896 292 A HA -0.152 4.096 4.320 -0.120 0.000 0.220 292 A C -0.897 176.421 177.584 -0.444 0.000 1.206 292 A CA 2.539 54.365 52.037 -0.352 0.000 0.647 292 A CB -1.871 16.967 19.000 -0.269 0.000 0.828 292 A HN 0.629 nan 8.150 nan 0.000 0.455 293 P HA -0.126 nan 4.420 nan 0.000 0.217 293 P C 1.576 178.723 177.300 -0.254 0.000 1.148 293 P CA 1.540 64.365 63.100 -0.458 0.000 0.828 293 P CB -0.123 31.228 31.700 -0.582 0.000 0.783 294 V N 0.125 119.918 119.914 -0.201 0.000 2.302 294 V HA -0.195 3.853 4.120 -0.120 0.000 0.243 294 V C 2.432 178.488 176.094 -0.063 0.000 1.036 294 V CA 1.899 64.164 62.300 -0.058 0.000 1.020 294 V CB -1.311 30.515 31.823 0.006 0.000 0.657 294 V HN 0.231 nan 8.190 nan 0.000 0.453 295 N N 1.024 119.636 118.700 -0.146 0.000 2.060 295 N HA -0.265 4.403 4.740 -0.120 0.000 0.195 295 N C 1.592 177.007 175.510 -0.158 0.000 1.028 295 N CA 2.444 55.453 53.050 -0.069 0.000 0.861 295 N CB -0.379 38.032 38.487 -0.127 0.000 1.029 295 N HN 0.655 nan 8.380 nan 0.000 0.428 296 N N -0.218 118.294 118.700 -0.314 0.000 2.120 296 N HA -0.110 4.558 4.740 -0.120 0.000 0.188 296 N C 1.899 177.274 175.510 -0.226 0.000 1.024 296 N CA 1.071 53.854 53.050 -0.445 0.000 0.852 296 N CB 0.066 38.280 38.487 -0.456 0.000 1.003 296 N HN 0.040 nan 8.380 nan 0.000 0.424 297 V N 1.703 121.535 119.914 -0.137 0.000 2.295 297 V HA -0.241 3.807 4.120 -0.120 0.000 0.246 297 V C 2.449 178.498 176.094 -0.075 0.000 1.049 297 V CA 1.970 64.224 62.300 -0.077 0.000 1.024 297 V CB -0.841 30.974 31.823 -0.014 0.000 0.648 297 V HN 0.329 nan 8.190 nan 0.000 0.447 298 A N 0.018 122.835 122.820 -0.005 0.000 1.858 298 A HA -0.150 4.098 4.320 -0.120 0.000 0.216 298 A C 2.444 180.017 177.584 -0.018 0.000 1.190 298 A CA 2.282 54.353 52.037 0.057 0.000 0.617 298 A CB -0.953 18.148 19.000 0.168 0.000 0.827 298 A HN 0.581 nan 8.150 nan 0.000 0.443 299 A N -0.240 122.568 122.820 -0.020 0.000 1.908 299 A HA 0.125 4.373 4.320 -0.120 0.000 0.218 299 A C 2.518 180.073 177.584 -0.049 0.000 1.181 299 A CA 2.303 54.335 52.037 -0.008 0.000 0.627 299 A CB -1.056 17.955 19.000 0.018 0.000 0.818 299 A HN 1.094 nan 8.150 nan 0.000 0.445 300 A N -0.360 122.404 122.820 -0.094 0.000 1.877 300 A HA -0.028 4.220 4.320 -0.120 0.000 0.216 300 A C 2.153 179.628 177.584 -0.182 0.000 1.186 300 A CA 1.502 53.480 52.037 -0.099 0.000 0.620 300 A CB -0.588 18.357 19.000 -0.093 0.000 0.822 300 A HN 0.466 nan 8.150 nan 0.000 0.443 301 L N -0.925 120.087 121.223 -0.353 0.000 2.217 301 L HA -0.170 4.098 4.340 -0.120 0.000 0.211 301 L C 2.773 179.281 176.870 -0.604 0.000 1.107 301 L CA 0.972 55.422 54.840 -0.650 0.000 0.783 301 L CB -0.590 40.706 42.059 -1.272 0.000 0.919 301 L HN 0.704 nan 8.230 nan 0.000 0.442 302 C N 0.204 119.286 119.300 -0.364 0.000 2.432 302 C HA -0.128 4.260 4.460 -0.120 0.000 0.277 302 C C 3.116 178.105 174.990 -0.002 0.000 1.249 302 C CA 0.959 59.949 59.018 -0.047 0.000 1.725 302 C CB -0.615 27.158 27.740 0.054 0.000 2.028 302 C HN 0.559 nan 8.230 nan 0.000 0.477 303 A N 0.542 123.352 122.820 -0.017 0.000 1.902 303 A HA 0.108 4.356 4.320 -0.120 0.000 0.217 303 A C 2.516 180.117 177.584 0.028 0.000 1.181 303 A CA 2.303 54.354 52.037 0.023 0.000 0.623 303 A CB -1.251 17.763 19.000 0.023 0.000 0.818 303 A HN 0.924 nan 8.150 nan 0.000 0.443 304 A N 0.006 122.817 122.820 -0.015 0.000 1.917 304 A HA -0.243 4.005 4.320 -0.120 0.000 0.219 304 A C 1.808 179.413 177.584 0.035 0.000 1.182 304 A CA 2.184 54.227 52.037 0.009 0.000 0.633 304 A CB -0.699 18.279 19.000 -0.036 0.000 0.819 304 A HN 0.454 nan 8.150 nan 0.000 0.448 305 D N -0.667 119.753 120.400 0.033 0.000 2.144 305 D HA -0.075 4.493 4.640 -0.120 0.000 0.200 305 D C 2.018 178.380 176.300 0.105 0.000 0.978 305 D CA 1.200 55.245 54.000 0.075 0.000 0.833 305 D CB -0.264 40.619 40.800 0.138 0.000 0.961 305 D HN 0.188 nan 8.370 nan 0.000 0.470 306 V N 0.817 120.797 119.914 0.110 0.000 2.343 306 V HA -0.210 3.838 4.120 -0.120 0.000 0.247 306 V C 2.434 178.635 176.094 0.180 0.000 1.051 306 V CA 1.117 63.515 62.300 0.164 0.000 1.036 306 V CB -0.310 31.593 31.823 0.133 0.000 0.654 306 V HN 0.231 nan 8.190 nan 0.000 0.451 307 I N -0.483 120.168 120.570 0.136 0.000 2.286 307 I HA -0.247 3.851 4.170 -0.120 0.000 0.248 307 I C 2.475 178.671 176.117 0.132 0.000 1.115 307 I CA 1.623 63.017 61.300 0.157 0.000 1.392 307 I CB -0.315 37.813 38.000 0.213 0.000 1.065 307 I HN 0.280 nan 8.210 nan 0.000 0.418 308 K N -0.058 120.346 120.400 0.007 0.000 2.167 308 K HA -0.124 4.124 4.320 -0.120 0.000 0.203 308 K C 2.037 178.541 176.600 -0.160 0.000 1.052 308 K CA 1.028 57.131 56.287 -0.306 0.000 0.956 308 K CB -0.183 32.058 32.500 -0.432 0.000 0.735 308 K HN 0.130 nan 8.250 nan 0.000 0.451 309 F N 1.792 121.663 119.950 -0.132 0.000 2.134 309 F HA -0.146 4.308 4.527 -0.122 0.000 0.299 309 F C 1.696 177.445 175.800 -0.084 0.000 1.097 309 F CA 1.411 59.351 58.000 -0.100 0.000 1.264 309 F CB -0.031 38.934 39.000 -0.057 0.000 1.001 309 F HN -0.127 nan 8.300 nan 0.000 0.479 310 I N -0.492 119.979 120.570 -0.165 0.000 2.585 310 I HA -0.022 4.076 4.170 -0.120 0.000 0.254 310 I C 2.627 178.628 176.117 -0.193 0.000 1.129 310 I CA 1.016 62.175 61.300 -0.233 0.000 1.455 310 I CB -1.035 36.937 38.000 -0.047 0.000 1.111 310 I HN 0.238 nan 8.210 nan 0.000 0.433 311 G N 0.092 108.830 108.800 -0.104 0.000 2.448 311 G HA2 -0.158 3.730 3.960 -0.120 0.000 0.218 311 G HA3 -0.158 3.730 3.960 -0.120 0.000 0.218 311 G C 1.000 175.850 174.900 -0.083 0.000 1.135 311 G CA 0.257 45.319 45.100 -0.063 0.000 0.784 311 G HN 0.345 nan 8.290 nan 0.000 0.543 312 K N -1.752 118.542 120.400 -0.177 0.000 3.281 312 K HA -0.269 3.979 4.320 -0.120 0.000 0.295 312 K C 0.915 177.421 176.600 -0.156 0.000 1.233 312 K CA 1.018 57.185 56.287 -0.200 0.000 0.866 312 K CB -1.975 30.414 32.500 -0.185 0.000 1.265 312 K HN 0.777 nan 8.250 nan 0.000 0.482 313 Y N -2.677 117.501 120.300 -0.203 0.000 2.481 313 Y HA 0.457 4.931 4.550 -0.126 0.000 0.258 313 Y C 0.592 176.376 175.900 -0.194 0.000 1.103 313 Y CA 0.021 57.995 58.100 -0.209 0.000 1.287 313 Y CB 0.770 39.085 38.460 -0.243 0.000 1.108 313 Y HN 0.019 nan 8.280 nan 0.000 0.529 314 S N 0.045 115.351 115.700 -0.658 0.000 2.570 314 S HA 0.561 4.959 4.470 -0.120 0.000 0.270 314 S C -1.180 173.208 174.600 -0.353 0.000 1.149 314 S CA -0.116 57.808 58.200 -0.460 0.000 0.837 314 S CB 1.013 63.776 63.200 -0.729 0.000 1.124 314 S HN 0.550 nan 8.310 nan 0.000 0.465 315 E N 2.242 122.337 120.200 -0.175 0.000 2.316 315 E HA 0.509 4.787 4.350 -0.120 0.000 0.275 315 E C -2.819 173.731 176.600 -0.083 0.000 1.029 315 E CA -1.674 54.665 56.400 -0.102 0.000 0.871 315 E CB -0.616 29.060 29.700 -0.041 0.000 1.022 315 E HN 0.521 nan 8.360 nan 0.000 0.418 316 P HA 0.007 nan 4.420 nan 0.000 0.265 316 P C 0.700 178.023 177.300 0.038 0.000 1.187 316 P CA -0.111 62.996 63.100 0.013 0.000 0.766 316 P CB 0.642 32.370 31.700 0.047 0.000 0.820 317 L N 1.835 123.120 121.223 0.103 0.000 2.093 317 L HA -0.136 4.132 4.340 -0.120 0.000 0.208 317 L C 1.801 178.700 176.870 0.048 0.000 1.085 317 L CA 1.972 56.885 54.840 0.121 0.000 0.755 317 L CB -0.671 41.547 42.059 0.264 0.000 0.904 317 L HN 0.436 nan 8.230 nan 0.000 0.435 318 S N -0.983 114.744 115.700 0.045 0.000 2.634 318 S HA 0.139 4.537 4.470 -0.120 0.000 0.221 318 S C 0.493 175.048 174.600 -0.075 0.000 0.952 318 S CA -0.517 57.628 58.200 -0.091 0.000 0.930 318 S CB -0.297 62.818 63.200 -0.142 0.000 0.780 318 S HN 0.020 nan 8.310 nan 0.000 0.498 319 L N 3.640 124.833 121.223 -0.049 0.000 2.584 319 L HA 0.223 4.491 4.340 -0.120 0.000 0.272 319 L C 0.647 177.481 176.870 -0.060 0.000 1.195 319 L CA 0.652 55.455 54.840 -0.061 0.000 0.920 319 L CB -1.123 40.912 42.059 -0.040 0.000 1.173 319 L HN 0.367 nan 8.230 nan 0.000 0.489 320 N N 2.066 120.730 118.700 -0.060 0.000 2.753 320 N HA -0.225 4.443 4.740 -0.120 0.000 0.251 320 N C -0.327 175.145 175.510 -0.064 0.000 1.097 320 N CA 0.975 53.995 53.050 -0.049 0.000 0.786 320 N CB -0.613 37.849 38.487 -0.042 0.000 1.137 320 N HN 0.637 nan 8.380 nan 0.000 0.566 321 K N -0.042 120.308 120.400 -0.084 0.000 2.523 321 K HA 0.403 4.651 4.320 -0.120 0.000 0.257 321 K C -0.469 176.045 176.600 -0.143 0.000 0.932 321 K CA -0.597 55.621 56.287 -0.115 0.000 0.812 321 K CB 2.705 35.126 32.500 -0.133 0.000 1.326 321 K HN 0.024 nan 8.250 nan 0.000 0.433 322 R N 3.565 123.984 120.500 -0.136 0.000 2.288 322 R HA 0.426 4.694 4.340 -0.120 0.000 0.326 322 R C -1.052 175.148 176.300 -0.166 0.000 0.959 322 R CA -0.420 55.599 56.100 -0.135 0.000 0.834 322 R CB 0.473 30.740 30.300 -0.055 0.000 1.157 322 R HN 0.557 nan 8.270 nan 0.000 0.470 323 I N 3.179 123.553 120.570 -0.327 0.000 2.359 323 I HA 0.410 4.508 4.170 -0.120 0.000 0.294 323 I C 0.602 176.690 176.117 -0.048 0.000 0.987 323 I CA -0.728 60.408 61.300 -0.273 0.000 1.225 323 I CB 2.107 39.767 38.000 -0.566 0.000 1.366 323 I HN 0.665 nan 8.210 nan 0.000 0.466 324 G N 6.736 115.638 108.800 0.170 0.000 2.461 324 G HA2 0.773 4.661 3.960 -0.120 0.000 0.323 324 G HA3 0.773 4.661 3.960 -0.120 0.000 0.323 324 G C -0.880 174.292 174.900 0.453 0.000 1.229 324 G CA -0.454 44.809 45.100 0.272 0.000 0.941 324 G HN 0.489 nan 8.290 nan 0.000 0.477 325 I N 1.861 122.658 120.570 0.377 0.000 2.418 325 I HA 0.274 4.372 4.170 -0.120 0.000 0.287 325 I C -0.114 176.253 176.117 0.417 0.000 1.008 325 I CA -0.742 60.825 61.300 0.443 0.000 1.104 325 I CB 1.718 39.905 38.000 0.311 0.000 1.264 325 I HN 0.408 nan 8.210 nan 0.000 0.438 326 W N 4.068 125.430 121.300 0.104 0.000 2.150 326 W HA 0.081 4.662 4.660 -0.132 0.000 0.341 326 W C 1.173 177.745 176.519 0.088 0.000 1.276 326 W CA -0.218 57.180 57.345 0.088 0.000 1.238 326 W CB 1.329 30.830 29.460 0.068 0.000 1.128 326 W HN 0.602 nan 8.180 nan 0.000 0.581 327 S N -1.175 114.677 115.700 0.253 0.000 2.524 327 S HA -0.098 4.300 4.470 -0.120 0.000 0.222 327 S C 0.540 175.249 174.600 0.181 0.000 1.040 327 S CA 0.400 58.719 58.200 0.199 0.000 0.915 327 S CB -0.047 63.263 63.200 0.183 0.000 0.831 327 S HN 0.543 nan 8.310 nan 0.000 0.492 328 D N 1.441 121.956 120.400 0.193 0.000 2.369 328 D HA 0.170 4.738 4.640 -0.120 0.000 0.211 328 D C 0.443 176.842 176.300 0.165 0.000 1.077 328 D CA -0.200 53.889 54.000 0.149 0.000 0.842 328 D CB -0.127 40.734 40.800 0.102 0.000 0.947 328 D HN 0.785 nan 8.370 nan 0.000 0.509 329 E N -0.275 120.059 120.200 0.222 0.000 2.433 329 E HA 0.396 4.674 4.350 -0.120 0.000 0.278 329 E C -0.977 175.691 176.600 0.114 0.000 0.976 329 E CA -1.114 55.364 56.400 0.129 0.000 0.793 329 E CB 1.166 30.909 29.700 0.071 0.000 1.311 329 E HN -0.093 nan 8.360 nan 0.000 0.460 330 I N 1.634 122.230 120.570 0.042 0.000 2.293 330 I HA 0.224 4.322 4.170 -0.120 0.000 0.299 330 I C -0.126 175.969 176.117 -0.038 0.000 1.153 330 I CA 0.218 61.537 61.300 0.032 0.000 1.302 330 I CB -0.134 37.878 38.000 0.021 0.000 1.460 330 I HN 0.380 nan 8.210 nan 0.000 0.552 331 K N 6.924 127.307 120.400 -0.028 0.000 2.561 331 K HA 0.578 4.826 4.320 -0.120 0.000 0.254 331 K C -1.883 174.704 176.600 -0.020 0.000 0.942 331 K CA -0.665 55.495 56.287 -0.211 0.000 0.818 331 K CB 2.512 34.569 32.500 -0.739 0.000 1.306 331 K HN 0.495 nan 8.250 nan 0.000 0.435 332 I N 3.287 123.845 120.570 -0.019 0.000 2.533 332 I HA 0.432 4.530 4.170 -0.120 0.000 0.290 332 I C -1.654 174.540 176.117 0.128 0.000 1.056 332 I CA -0.513 60.880 61.300 0.154 0.000 1.057 332 I CB 1.520 39.609 38.000 0.148 0.000 1.240 332 I HN 0.759 nan 8.210 nan 0.000 0.423 333 H N 5.925 125.090 119.070 0.158 0.000 2.759 333 H HA 0.477 4.960 4.556 -0.123 0.000 0.354 333 H C -1.587 173.812 175.328 0.118 0.000 1.074 333 H CA -0.542 55.572 56.048 0.108 0.000 1.226 333 H CB 2.064 31.910 29.762 0.139 0.000 1.648 333 H HN 0.621 nan 8.280 nan 0.000 0.529 334 S N 4.418 119.839 115.700 -0.465 0.000 2.449 334 S HA 0.362 4.760 4.470 -0.120 0.000 0.310 334 S C -0.435 173.894 174.600 -0.453 0.000 1.096 334 S CA -0.961 57.034 58.200 -0.342 0.000 1.095 334 S CB 2.099 65.171 63.200 -0.213 0.000 1.007 334 S HN 0.650 nan 8.310 nan 0.000 0.474 335 Q N 2.281 121.969 119.800 -0.188 0.000 2.274 335 Q HA 0.274 4.542 4.340 -0.120 0.000 0.256 335 Q C -0.371 175.572 176.000 -0.096 0.000 0.927 335 Q CA -0.504 55.250 55.803 -0.082 0.000 0.939 335 Q CB 0.817 29.563 28.738 0.014 0.000 1.201 335 Q HN 0.786 nan 8.270 nan 0.000 0.426 336 N N 2.690 121.342 118.700 -0.079 0.000 2.447 336 N HA -0.035 4.633 4.740 -0.120 0.000 0.263 336 N C -0.408 175.061 175.510 -0.069 0.000 1.226 336 N CA 0.812 53.821 53.050 -0.070 0.000 0.906 336 N CB 0.427 38.883 38.487 -0.051 0.000 1.060 336 N HN 0.588 nan 8.380 nan 0.000 0.468 337 M N 2.258 121.819 119.600 -0.066 0.000 3.181 337 M HA 0.240 4.648 4.480 -0.120 0.000 0.422 337 M C 0.517 176.797 176.300 -0.034 0.000 1.481 337 M CA -0.540 54.723 55.300 -0.062 0.000 0.783 337 M CB 0.797 33.355 32.600 -0.070 0.000 1.437 337 M HN 0.550 nan 8.290 nan 0.000 0.505 338 G N 0.927 109.708 108.800 -0.031 0.000 2.634 338 G HA2 0.311 4.199 3.960 -0.120 0.000 0.255 338 G HA3 0.311 4.199 3.960 -0.120 0.000 0.255 338 G C -0.194 174.702 174.900 -0.007 0.000 1.205 338 G CA -0.402 44.687 45.100 -0.019 0.000 0.884 338 G HN 0.429 nan 8.290 nan 0.000 0.549 339 R N -0.567 119.935 120.500 0.002 0.000 2.623 339 R HA 0.247 4.515 4.340 -0.120 0.000 0.271 339 R C -0.127 176.175 176.300 0.004 0.000 1.043 339 R CA 0.218 56.326 56.100 0.013 0.000 1.083 339 R CB 0.399 30.709 30.300 0.016 0.000 0.974 339 R HN 0.396 nan 8.270 nan 0.000 0.436 340 S N 4.005 119.709 115.700 0.007 0.000 2.498 340 S HA 0.361 4.759 4.470 -0.120 0.000 0.317 340 S C -1.946 172.658 174.600 0.005 0.000 1.090 340 S CA -1.846 56.355 58.200 0.001 0.000 1.089 340 S CB 1.708 64.906 63.200 -0.004 0.000 0.997 340 S HN 0.487 nan 8.310 nan 0.000 0.470 341 P HA -0.057 nan 4.420 nan 0.000 0.220 341 P C 1.220 178.523 177.300 0.004 0.000 1.148 341 P CA 0.657 63.760 63.100 0.004 0.000 0.803 341 P CB 0.113 31.814 31.700 0.001 0.000 0.782 342 V N -1.133 118.782 119.914 0.001 0.000 3.041 342 V HA -0.108 3.940 4.120 -0.120 0.000 0.260 342 V C 1.527 177.622 176.094 0.001 0.000 1.105 342 V CA 0.203 62.504 62.300 0.000 0.000 1.125 342 V CB -1.149 30.672 31.823 -0.002 0.000 0.730 342 V HN 0.205 nan 8.190 nan 0.000 0.479 343 C N 2.222 121.524 119.300 0.003 0.000 2.502 343 C HA 0.031 4.419 4.460 -0.120 0.000 0.404 343 C C 2.328 177.321 174.990 0.005 0.000 1.409 343 C CA 0.665 59.686 59.018 0.005 0.000 1.648 343 C CB 0.041 27.787 27.740 0.010 0.000 2.571 343 C HN 0.695 nan 8.230 nan 0.000 0.601 344 S N 3.229 118.931 115.700 0.004 0.000 2.593 344 S HA 0.013 4.411 4.470 -0.120 0.000 0.217 344 S C 0.928 175.529 174.600 0.002 0.000 0.966 344 S CA 0.722 58.923 58.200 0.002 0.000 0.914 344 S CB -0.028 63.173 63.200 0.001 0.000 0.776 344 S HN 0.733 nan 8.310 nan 0.000 0.523 345 V N 1.018 120.935 119.914 0.005 0.000 2.690 345 V HA 0.061 4.109 4.120 -0.120 0.000 0.240 345 V C 2.310 178.408 176.094 0.007 0.000 1.078 345 V CA 0.932 63.234 62.300 0.004 0.000 1.102 345 V CB -0.005 31.821 31.823 0.005 0.000 0.800 345 V HN 0.872 nan 8.190 nan 0.000 0.479 346 C N -0.713 118.597 119.300 0.017 0.000 3.491 346 C HA 0.704 5.092 4.460 -0.120 0.000 0.298 346 C C 1.283 176.292 174.990 0.033 0.000 1.424 346 C CA -0.274 58.765 59.018 0.035 0.000 1.772 346 C CB -1.068 26.713 27.740 0.068 0.000 2.447 346 C HN 0.361 nan 8.230 nan 0.000 0.670 347 G N 0.311 109.123 108.800 0.020 0.000 2.543 347 G HA2 0.533 4.421 3.960 -0.120 0.000 0.267 347 G HA3 0.533 4.421 3.960 -0.120 0.000 0.267 347 G C 0.256 175.162 174.900 0.010 0.000 1.406 347 G CA 0.385 45.494 45.100 0.015 0.000 1.048 347 G HN 1.526 nan 8.290 nan 0.000 0.548 348 N N 0.000 118.704 118.700 0.007 0.000 1.763 348 N HA 0.000 4.668 4.740 -0.120 0.000 0.220 348 N CA 0.000 53.053 53.050 0.004 0.000 0.885 348 N CB 0.000 38.489 38.487 0.003 0.000 1.341 348 N HN 0.000 nan 8.380 nan 0.000 0.667