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 3h5r_1_C DATA FIRST_RESID 1 DATA SEQUENCE MDYILGRYVK IARYGSGGLV GGGGKEQYVE NLVLWENIIK TAYCFITPSS DATA SEQUENCE YTAALETANI PEKDFSNCFR FLKENFFIIP GEYNNSTENN 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 QKVXXXXXXS EKENIDHKIK LINSRFKPAT FAPVNNVAAA DATA SEQUENCE LCAADVIKFI GKYSEPLSLN KRIGIWSDEI KIHSQNMGRS PVCSVCGNR 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 0.000 176.273 176.300 -0.044 0.000 1.140 1 M CA 0.000 55.273 55.300 -0.044 0.000 0.988 1 M CB 0.000 32.536 32.600 -0.107 0.000 1.302 2 D N 3.420 123.789 120.400 -0.051 0.000 2.362 2 D HA 0.397 5.037 4.640 -0.001 0.000 0.242 2 D C -1.009 175.202 176.300 -0.147 0.000 1.132 2 D CA 0.789 54.814 54.000 0.043 0.000 0.907 2 D CB 0.607 41.444 40.800 0.061 0.000 1.195 2 D HN 0.355 nan 8.370 nan 0.000 0.429 3 Y N -0.200 120.244 120.300 0.240 0.000 2.598 3 Y HA 0.614 5.164 4.550 -0.001 0.000 0.340 3 Y C 0.108 176.129 175.900 0.202 0.000 1.038 3 Y CA -1.030 57.147 58.100 0.129 0.000 1.100 3 Y CB 1.976 40.420 38.460 -0.026 0.000 1.281 3 Y HN 0.181 nan 8.280 nan 0.000 0.488 4 I N 1.717 122.429 120.570 0.237 0.000 2.752 4 I HA 0.330 4.499 4.170 -0.001 0.000 0.295 4 I C -1.782 174.408 176.117 0.122 0.000 1.219 4 I CA -1.139 60.283 61.300 0.204 0.000 1.030 4 I CB 1.615 39.698 38.000 0.138 0.000 1.259 4 I HN 0.546 nan 8.210 nan 0.000 0.423 5 L N 6.955 128.252 121.223 0.122 0.000 2.410 5 L HA 0.473 4.813 4.340 -0.001 0.000 0.273 5 L C 0.583 177.420 176.870 -0.054 0.000 1.144 5 L CA 0.493 55.355 54.840 0.035 0.000 0.863 5 L CB 0.718 42.806 42.059 0.049 0.000 1.140 5 L HN 0.654 nan 8.230 nan 0.000 0.463 6 G N 4.745 113.435 108.800 -0.182 0.000 2.380 6 G HA2 0.093 4.052 3.960 -0.001 0.000 0.242 6 G HA3 0.093 4.052 3.960 -0.001 0.000 0.242 6 G C 0.675 175.245 174.900 -0.550 0.000 1.298 6 G CA -0.542 44.260 45.100 -0.496 0.000 0.878 6 G HN 0.752 nan 8.290 nan 0.000 0.542 7 R N 1.629 121.945 120.500 -0.306 0.000 2.235 7 R HA -0.088 4.251 4.340 -0.001 0.000 0.213 7 R C 1.500 177.734 176.300 -0.110 0.000 1.059 7 R CA 0.848 56.871 56.100 -0.128 0.000 0.997 7 R CB -0.422 29.892 30.300 0.022 0.000 0.884 7 R HN 0.924 nan 8.270 nan 0.000 0.462 8 Y N -0.256 120.086 120.300 0.069 0.000 2.502 8 Y HA 0.189 4.738 4.550 -0.001 0.000 0.295 8 Y C 0.866 176.787 175.900 0.036 0.000 1.193 8 Y CA -0.972 57.164 58.100 0.061 0.000 1.295 8 Y CB -0.621 37.887 38.460 0.081 0.000 1.059 8 Y HN -0.203 nan 8.280 nan 0.000 0.514 9 V N 1.867 121.630 119.914 -0.252 0.000 2.481 9 V HA 0.551 4.670 4.120 -0.001 0.000 0.286 9 V C -0.332 175.684 176.094 -0.129 0.000 1.042 9 V CA -1.174 61.002 62.300 -0.207 0.000 0.928 9 V CB 1.260 32.862 31.823 -0.369 0.000 0.986 9 V HN 0.456 nan 8.190 nan 0.000 0.462 10 K N 5.047 125.384 120.400 -0.104 0.000 2.395 10 K HA 0.862 5.181 4.320 -0.001 0.000 0.245 10 K C -1.479 175.106 176.600 -0.025 0.000 1.017 10 K CA -1.102 55.160 56.287 -0.042 0.000 0.852 10 K CB 2.601 35.100 32.500 -0.001 0.000 1.311 10 K HN 0.626 nan 8.250 nan 0.000 0.452 11 I N 0.392 120.989 120.570 0.045 0.000 2.607 11 I HA 0.501 4.670 4.170 -0.001 0.000 0.290 11 I C -1.504 174.740 176.117 0.212 0.000 1.129 11 I CA -0.616 60.776 61.300 0.153 0.000 1.042 11 I CB 2.395 40.465 38.000 0.117 0.000 1.242 11 I HN 0.920 nan 8.210 nan 0.000 0.421 12 A N 4.578 127.556 122.820 0.262 0.000 2.449 12 A HA 0.795 5.114 4.320 -0.001 0.000 0.302 12 A C -0.738 176.875 177.584 0.049 0.000 1.048 12 A CA -0.741 51.397 52.037 0.170 0.000 0.708 12 A CB 1.521 20.541 19.000 0.034 0.000 1.274 12 A HN 0.702 nan 8.150 nan 0.000 0.410 13 R N 1.286 121.781 120.500 -0.008 0.000 2.404 13 R HA 0.350 4.690 4.340 -0.001 0.000 0.315 13 R C -1.479 174.747 176.300 -0.123 0.000 1.032 13 R CA 0.674 56.569 56.100 -0.341 0.000 0.992 13 R CB -0.329 29.916 30.300 -0.091 0.000 0.959 13 R HN 0.647 nan 8.270 nan 0.000 0.428 14 Y N 4.380 124.440 120.300 -0.399 0.000 2.534 14 Y HA 0.472 5.021 4.550 -0.001 0.000 0.345 14 Y C 0.864 176.733 175.900 -0.051 0.000 1.031 14 Y CA -0.325 57.690 58.100 -0.143 0.000 1.022 14 Y CB 1.808 40.258 38.460 -0.017 0.000 1.292 14 Y HN 0.823 nan 8.280 nan 0.000 0.459 15 G N 2.500 111.008 108.800 -0.487 0.000 2.690 15 G HA2 -0.420 3.539 3.960 -0.001 0.000 0.334 15 G HA3 -0.420 3.539 3.960 -0.001 0.000 0.334 15 G C 1.201 176.000 174.900 -0.169 0.000 1.250 15 G CA 2.005 46.892 45.100 -0.355 0.000 0.994 15 G HN 1.477 nan 8.290 nan 0.000 0.549 16 S N -0.182 115.458 115.700 -0.101 0.000 2.439 16 S HA 0.452 4.921 4.470 -0.001 0.000 0.224 16 S C 1.770 176.252 174.600 -0.195 0.000 1.029 16 S CA 1.314 59.446 58.200 -0.114 0.000 0.946 16 S CB 0.218 63.382 63.200 -0.061 0.000 0.797 16 S HN 1.785 nan 8.310 nan 0.000 0.504 17 G N 0.612 109.204 108.800 -0.348 0.000 2.887 17 G HA2 0.675 4.634 3.960 -0.001 0.000 0.210 17 G HA3 0.675 4.634 3.960 -0.001 0.000 0.210 17 G C 0.121 174.396 174.900 -1.041 0.000 1.964 17 G CA -0.062 44.733 45.100 -0.509 0.000 0.738 17 G HN 0.924 nan 8.290 nan 0.000 0.790 18 G N -1.501 106.499 108.800 -1.333 0.000 2.548 18 G HA2 0.515 4.474 3.960 -0.001 0.000 0.301 18 G HA3 0.515 4.474 3.960 -0.001 0.000 0.301 18 G C -1.884 172.674 174.900 -0.569 0.000 1.349 18 G CA -0.816 43.435 45.100 -1.414 0.000 0.792 18 G HN 0.490 nan 8.290 nan 0.000 0.481 19 L N -0.095 121.064 121.223 -0.106 0.000 2.322 19 L HA 0.733 5.072 4.340 -0.001 0.000 0.279 19 L C -0.337 176.686 176.870 0.255 0.000 1.036 19 L CA -1.072 53.853 54.840 0.141 0.000 0.807 19 L CB 2.043 44.178 42.059 0.126 0.000 1.226 19 L HN 0.256 nan 8.230 nan 0.000 0.433 20 V N 1.629 121.680 119.914 0.228 0.000 2.487 20 V HA 0.869 4.988 4.120 -0.001 0.000 0.298 20 V C 0.418 176.416 176.094 -0.160 0.000 1.028 20 V CA -0.230 62.124 62.300 0.091 0.000 0.860 20 V CB 1.018 32.971 31.823 0.217 0.000 0.991 20 V HN 1.017 nan 8.190 nan 0.000 0.427 21 G N 3.453 112.023 108.800 -0.382 0.000 2.796 21 G HA2 0.384 4.344 3.960 -0.001 0.000 0.571 21 G HA3 0.384 4.344 3.960 -0.001 0.000 0.571 21 G C -0.075 174.810 174.900 -0.024 0.000 1.370 21 G CA -0.094 44.785 45.100 -0.368 0.000 0.856 21 G HN 1.691 nan 8.290 nan 0.000 0.538 22 G N -1.890 106.957 108.800 0.079 0.000 2.704 22 G HA2 0.948 4.908 3.960 -0.001 0.000 0.293 22 G HA3 0.948 4.908 3.960 -0.001 0.000 0.293 22 G C 0.758 175.728 174.900 0.117 0.000 1.421 22 G CA 1.307 46.460 45.100 0.089 0.000 0.870 22 G HN 2.806 nan 8.290 nan 0.000 0.492 23 G N -0.248 108.607 108.800 0.092 0.000 2.525 23 G HA2 0.220 4.179 3.960 -0.001 0.000 0.248 23 G HA3 0.220 4.179 3.960 -0.001 0.000 0.248 23 G C 1.388 176.346 174.900 0.096 0.000 1.238 23 G CA 0.760 45.915 45.100 0.092 0.000 0.926 23 G HN 2.001 nan 8.290 nan 0.000 0.574 24 G N -0.443 108.411 108.800 0.090 0.000 2.471 24 G HA2 0.044 4.003 3.960 -0.001 0.000 0.219 24 G HA3 0.044 4.003 3.960 -0.001 0.000 0.219 24 G C 1.395 176.347 174.900 0.087 0.000 1.125 24 G CA 1.613 46.765 45.100 0.087 0.000 0.775 24 G HN 0.618 nan 8.290 nan 0.000 0.548 25 K N 0.598 121.059 120.400 0.101 0.000 2.404 25 K HA 0.091 4.411 4.320 -0.001 0.000 0.194 25 K C 0.580 177.343 176.600 0.271 0.000 1.023 25 K CA -0.259 56.108 56.287 0.134 0.000 1.094 25 K CB 0.368 32.932 32.500 0.106 0.000 0.841 25 K HN 0.461 nan 8.250 nan 0.000 0.523 26 E N 2.212 122.546 120.200 0.223 0.000 2.558 26 E HA -0.102 4.247 4.350 -0.001 0.000 0.255 26 E C -0.527 176.221 176.600 0.248 0.000 0.968 26 E CA 0.474 57.005 56.400 0.219 0.000 0.939 26 E CB 0.453 30.238 29.700 0.141 0.000 0.921 26 E HN -0.007 nan 8.360 nan 0.000 0.477 27 Q N 3.765 123.754 119.800 0.315 0.000 2.333 27 Q HA 0.117 4.456 4.340 -0.001 0.000 0.268 27 Q C -1.316 174.890 176.000 0.344 0.000 1.007 27 Q CA -0.692 55.327 55.803 0.360 0.000 0.810 27 Q CB 1.651 30.704 28.738 0.525 0.000 1.264 27 Q HN 0.590 nan 8.270 nan 0.000 0.452 28 Y N 2.783 123.196 120.300 0.188 0.000 2.425 28 Y HA 0.313 4.862 4.550 -0.001 0.000 0.347 28 Y C -0.761 175.207 175.900 0.112 0.000 0.976 28 Y CA -0.570 57.612 58.100 0.137 0.000 1.190 28 Y CB 0.835 39.369 38.460 0.124 0.000 1.136 28 Y HN 0.362 nan 8.280 nan 0.000 0.517 29 V N 7.040 126.720 119.914 -0.389 0.000 2.350 29 V HA 0.420 4.539 4.120 -0.001 0.000 0.276 29 V C 0.699 176.376 176.094 -0.694 0.000 1.028 29 V CA 0.708 62.788 62.300 -0.367 0.000 0.860 29 V CB 0.530 32.252 31.823 -0.168 0.000 0.990 29 V HN 1.035 nan 8.190 nan 0.000 0.453 30 E N 5.002 124.884 120.200 -0.529 0.000 2.152 30 E HA -0.089 4.260 4.350 -0.001 0.000 0.192 30 E C 1.077 177.550 176.600 -0.212 0.000 0.983 30 E CA 1.048 57.214 56.400 -0.391 0.000 0.818 30 E CB -0.252 29.424 29.700 -0.040 0.000 0.758 30 E HN 0.801 nan 8.360 nan 0.000 0.467 31 N N 0.704 119.321 118.700 -0.138 0.000 2.405 31 N HA 0.127 4.867 4.740 -0.001 0.000 0.260 31 N C 0.850 176.347 175.510 -0.022 0.000 1.152 31 N CA -0.117 52.895 53.050 -0.064 0.000 0.948 31 N CB 0.682 39.145 38.487 -0.040 0.000 1.111 31 N HN 0.285 nan 8.380 nan 0.000 0.485 32 L N 4.164 125.384 121.223 -0.005 0.000 1.989 32 L HA -0.226 4.114 4.340 -0.001 0.000 0.211 32 L C 2.064 179.015 176.870 0.134 0.000 1.071 32 L CA 1.937 56.825 54.840 0.081 0.000 0.749 32 L CB -0.731 41.359 42.059 0.053 0.000 0.890 32 L HN 0.625 nan 8.230 nan 0.000 0.431 33 V N -0.801 119.147 119.914 0.058 0.000 2.469 33 V HA -0.304 3.815 4.120 -0.001 0.000 0.251 33 V C 2.383 178.483 176.094 0.011 0.000 1.064 33 V CA 2.433 64.752 62.300 0.031 0.000 1.066 33 V CB -0.504 31.326 31.823 0.012 0.000 0.667 33 V HN 0.375 nan 8.190 nan 0.000 0.461 34 L N -1.440 119.787 121.223 0.007 0.000 2.023 34 L HA -0.056 4.283 4.340 -0.001 0.000 0.205 34 L C 2.286 179.126 176.870 -0.050 0.000 1.073 34 L CA 2.492 57.308 54.840 -0.040 0.000 0.745 34 L CB -0.827 41.192 42.059 -0.068 0.000 0.900 34 L HN 0.700 nan 8.230 nan 0.000 0.435 35 W N 1.082 122.266 121.300 -0.193 0.000 2.302 35 W HA -0.271 4.388 4.660 -0.001 0.000 0.320 35 W C 2.395 178.835 176.519 -0.132 0.000 1.241 35 W CA 2.475 59.705 57.345 -0.192 0.000 1.264 35 W CB -0.309 29.047 29.460 -0.173 0.000 1.154 35 W HN 0.280 nan 8.180 nan 0.000 0.483 36 E N -0.330 119.802 120.200 -0.113 0.000 2.070 36 E HA -0.286 4.063 4.350 -0.001 0.000 0.197 36 E C 1.929 178.368 176.600 -0.269 0.000 1.004 36 E CA 1.619 57.847 56.400 -0.286 0.000 0.805 36 E CB -0.514 29.142 29.700 -0.073 0.000 0.744 36 E HN 0.329 nan 8.360 nan 0.000 0.451 37 N N 0.641 119.245 118.700 -0.160 0.000 2.188 37 N HA -0.115 4.624 4.740 -0.001 0.000 0.184 37 N C 1.899 177.319 175.510 -0.150 0.000 1.018 37 N CA 0.818 53.797 53.050 -0.119 0.000 0.858 37 N CB -0.155 38.294 38.487 -0.064 0.000 0.989 37 N HN 0.212 nan 8.380 nan 0.000 0.426 38 I N 0.881 121.319 120.570 -0.221 0.000 2.286 38 I HA -0.230 3.939 4.170 -0.001 0.000 0.248 38 I C 2.236 178.233 176.117 -0.199 0.000 1.115 38 I CA 0.821 61.991 61.300 -0.217 0.000 1.392 38 I CB -0.176 37.632 38.000 -0.320 0.000 1.065 38 I HN 0.095 nan 8.210 nan 0.000 0.418 39 I N -0.133 120.234 120.570 -0.338 0.000 2.406 39 I HA -0.175 3.995 4.170 -0.001 0.000 0.249 39 I C 2.259 178.295 176.117 -0.135 0.000 1.122 39 I CA 1.533 62.657 61.300 -0.293 0.000 1.431 39 I CB -0.403 37.284 38.000 -0.522 0.000 1.087 39 I HN -0.036 nan 8.210 nan 0.000 0.424 40 K N 0.446 120.761 120.400 -0.142 0.000 2.057 40 K HA -0.117 4.202 4.320 -0.001 0.000 0.207 40 K C 2.017 178.662 176.600 0.075 0.000 1.049 40 K CA 2.114 58.373 56.287 -0.048 0.000 0.931 40 K CB -0.392 32.074 32.500 -0.058 0.000 0.714 40 K HN 0.453 nan 8.250 nan 0.000 0.440 41 T N 0.926 115.505 114.554 0.041 0.000 2.770 41 T HA -0.090 4.259 4.350 -0.001 0.000 0.263 41 T C 1.995 176.803 174.700 0.179 0.000 1.039 41 T CA 1.209 63.346 62.100 0.062 0.000 1.142 41 T CB -0.264 68.517 68.868 -0.144 0.000 0.868 41 T HN 0.298 nan 8.240 nan 0.000 0.435 42 A N 0.996 123.898 122.820 0.136 0.000 1.903 42 A HA -0.208 4.111 4.320 -0.001 0.000 0.219 42 A C 2.086 179.792 177.584 0.203 0.000 1.191 42 A CA 2.094 54.239 52.037 0.179 0.000 0.638 42 A CB -1.314 17.724 19.000 0.063 0.000 0.823 42 A HN 0.613 nan 8.150 nan 0.000 0.451 43 Y N 0.317 120.630 120.300 0.021 0.000 2.193 43 Y HA -0.317 4.232 4.550 -0.001 0.000 0.285 43 Y C 2.490 178.388 175.900 -0.003 0.000 1.166 43 Y CA 1.611 59.710 58.100 -0.002 0.000 1.181 43 Y CB -0.717 37.719 38.460 -0.040 0.000 0.976 43 Y HN 0.397 nan 8.280 nan 0.000 0.520 44 C N -0.280 119.036 119.300 0.028 0.000 2.422 44 C HA -0.132 4.327 4.460 -0.001 0.000 0.286 44 C C 1.881 176.653 174.990 -0.363 0.000 1.412 44 C CA 0.789 59.688 59.018 -0.198 0.000 1.786 44 C CB -1.980 25.634 27.740 -0.209 0.000 1.835 44 C HN 0.520 nan 8.230 nan 0.000 0.533 45 F N -0.301 119.664 119.950 0.026 0.000 2.647 45 F HA 0.339 4.865 4.527 -0.001 0.000 0.300 45 F C 1.673 177.467 175.800 -0.009 0.000 1.106 45 F CA -0.172 57.858 58.000 0.050 0.000 1.313 45 F CB -0.589 38.471 39.000 0.099 0.000 1.007 45 F HN 0.137 nan 8.300 nan 0.000 0.536 46 I N -0.700 119.880 120.570 0.016 0.000 2.361 46 I HA -0.181 3.989 4.170 -0.001 0.000 0.251 46 I C 1.021 177.137 176.117 -0.001 0.000 1.133 46 I CA 1.208 62.490 61.300 -0.031 0.000 1.413 46 I CB -0.270 37.634 38.000 -0.159 0.000 1.073 46 I HN -0.054 nan 8.210 nan 0.000 0.424 47 T N 2.614 117.160 114.554 -0.015 0.000 2.875 47 T HA 0.262 4.611 4.350 -0.001 0.000 0.284 47 T C -2.386 172.363 174.700 0.081 0.000 0.995 47 T CA -1.320 60.785 62.100 0.008 0.000 1.060 47 T CB 1.528 70.371 68.868 -0.041 0.000 0.967 47 T HN -0.046 nan 8.240 nan 0.000 0.476 48 P HA 0.224 nan 4.420 nan 0.000 0.269 48 P C -1.189 176.199 177.300 0.147 0.000 1.252 48 P CA -0.260 62.923 63.100 0.138 0.000 0.780 48 P CB 0.182 31.937 31.700 0.090 0.000 0.829 49 S N 1.514 117.369 115.700 0.258 0.000 2.547 49 S HA 0.407 4.877 4.470 -0.001 0.000 0.281 49 S C 0.050 174.895 174.600 0.408 0.000 1.118 49 S CA -0.716 57.619 58.200 0.225 0.000 0.947 49 S CB 1.218 64.461 63.200 0.072 0.000 1.053 49 S HN 0.515 nan 8.310 nan 0.000 0.482 50 S N 1.834 117.711 115.700 0.295 0.000 2.576 50 S HA 0.088 4.558 4.470 -0.001 0.000 0.272 50 S C 0.912 175.795 174.600 0.472 0.000 1.352 50 S CA -0.374 58.056 58.200 0.384 0.000 1.021 50 S CB -0.123 63.211 63.200 0.222 0.000 0.887 50 S HN 0.796 nan 8.310 nan 0.000 0.542 51 Y N 2.075 122.606 120.300 0.385 0.000 2.193 51 Y HA -0.238 4.311 4.550 -0.001 0.000 0.285 51 Y C 2.649 178.595 175.900 0.077 0.000 1.166 51 Y CA 2.391 60.644 58.100 0.255 0.000 1.181 51 Y CB -0.680 37.720 38.460 -0.101 0.000 0.976 51 Y HN 0.938 nan 8.280 nan 0.000 0.520 52 T N -2.761 111.899 114.554 0.177 0.000 3.031 52 T HA 0.176 4.526 4.350 -0.001 0.000 0.254 52 T C 2.002 176.637 174.700 -0.109 0.000 1.060 52 T CA 0.523 62.614 62.100 -0.015 0.000 1.135 52 T CB -0.650 68.263 68.868 0.075 0.000 0.896 52 T HN 0.316 nan 8.240 nan 0.000 0.472 53 A N 1.835 124.634 122.820 -0.035 0.000 1.933 53 A HA 0.346 4.665 4.320 -0.001 0.000 0.218 53 A C 2.739 180.239 177.584 -0.140 0.000 1.175 53 A CA 1.834 53.835 52.037 -0.060 0.000 0.628 53 A CB -1.321 17.679 19.000 -0.001 0.000 0.814 53 A HN 0.761 nan 8.150 nan 0.000 0.444 54 A N -0.789 121.919 122.820 -0.187 0.000 1.929 54 A HA 0.086 4.406 4.320 -0.001 0.000 0.216 54 A C 2.096 179.410 177.584 -0.451 0.000 1.176 54 A CA 1.446 53.264 52.037 -0.364 0.000 0.628 54 A CB -0.517 18.030 19.000 -0.755 0.000 0.816 54 A HN 0.614 nan 8.150 nan 0.000 0.444 55 L N 0.212 121.045 121.223 -0.650 0.000 2.046 55 L HA -0.067 4.273 4.340 -0.001 0.000 0.208 55 L C 2.514 179.063 176.870 -0.534 0.000 1.077 55 L CA 2.623 56.854 54.840 -1.014 0.000 0.747 55 L CB -0.638 40.787 42.059 -1.056 0.000 0.896 55 L HN 0.476 nan 8.230 nan 0.000 0.432 56 E N -1.855 118.150 120.200 -0.325 0.000 2.515 56 E HA -0.101 4.248 4.350 -0.001 0.000 0.201 56 E C 1.908 178.410 176.600 -0.164 0.000 1.071 56 E CA 1.232 57.510 56.400 -0.203 0.000 0.880 56 E CB -0.947 28.671 29.700 -0.136 0.000 0.828 56 E HN 0.564 nan 8.360 nan 0.000 0.540 57 T N -1.280 113.161 114.554 -0.189 0.000 2.985 57 T HA 0.549 4.898 4.350 -0.001 0.000 0.254 57 T C 0.842 175.493 174.700 -0.082 0.000 1.021 57 T CA 0.577 62.605 62.100 -0.120 0.000 0.957 57 T CB 0.403 69.199 68.868 -0.120 0.000 1.047 57 T HN 0.591 nan 8.240 nan 0.000 0.511 58 A N 0.944 123.690 122.820 -0.124 0.000 2.256 58 A HA 0.630 4.949 4.320 -0.001 0.000 0.318 58 A C 0.192 177.743 177.584 -0.055 0.000 1.103 58 A CA -0.567 51.445 52.037 -0.041 0.000 0.860 58 A CB 0.490 19.514 19.000 0.039 0.000 1.182 58 A HN 0.385 nan 8.150 nan 0.000 0.501 59 N N -0.267 118.422 118.700 -0.019 0.000 2.480 59 N HA 0.292 5.031 4.740 -0.001 0.000 0.281 59 N C -0.721 174.782 175.510 -0.012 0.000 1.381 59 N CA 0.064 53.098 53.050 -0.027 0.000 0.903 59 N CB 0.247 38.717 38.487 -0.029 0.000 1.274 59 N HN 0.699 nan 8.380 nan 0.000 0.505 60 I N -2.914 117.661 120.570 0.009 0.000 2.957 60 I HA 0.701 4.871 4.170 -0.001 0.000 0.310 60 I C -2.591 173.543 176.117 0.028 0.000 1.063 60 I CA -2.524 58.794 61.300 0.030 0.000 1.033 60 I CB 0.865 38.906 38.000 0.067 0.000 1.230 60 I HN -0.248 nan 8.210 nan 0.000 0.447 61 P HA 0.137 nan 4.420 nan 0.000 0.265 61 P C 0.770 178.109 177.300 0.065 0.000 1.187 61 P CA 0.440 63.561 63.100 0.035 0.000 0.766 61 P CB 0.621 32.345 31.700 0.040 0.000 0.820 62 E N 2.479 122.700 120.200 0.035 0.000 2.085 62 E HA -0.237 4.113 4.350 -0.001 0.000 0.194 62 E C 2.135 178.832 176.600 0.161 0.000 0.994 62 E CA 2.431 58.861 56.400 0.050 0.000 0.801 62 E CB -1.475 28.235 29.700 0.016 0.000 0.743 62 E HN 0.539 nan 8.360 nan 0.000 0.453 63 K N 0.944 121.418 120.400 0.123 0.000 2.155 63 K HA -0.108 4.211 4.320 -0.001 0.000 0.203 63 K C 2.069 178.757 176.600 0.145 0.000 1.052 63 K CA 1.517 57.883 56.287 0.131 0.000 0.948 63 K CB -0.629 31.921 32.500 0.083 0.000 0.728 63 K HN 0.450 nan 8.250 nan 0.000 0.448 64 D N -0.545 119.933 120.400 0.130 0.000 2.117 64 D HA -0.067 4.573 4.640 -0.001 0.000 0.197 64 D C 1.663 178.058 176.300 0.158 0.000 0.987 64 D CA 0.897 54.966 54.000 0.114 0.000 0.829 64 D CB -0.316 40.532 40.800 0.081 0.000 0.961 64 D HN 0.446 nan 8.370 nan 0.000 0.460 65 F N 1.482 121.459 119.950 0.046 0.000 2.161 65 F HA -0.232 4.295 4.527 -0.001 0.000 0.300 65 F C 2.445 178.344 175.800 0.164 0.000 1.089 65 F CA 1.248 59.283 58.000 0.059 0.000 1.282 65 F CB 0.020 38.995 39.000 -0.041 0.000 1.010 65 F HN -0.162 nan 8.300 nan 0.000 0.485 66 S N 0.144 116.059 115.700 0.359 0.000 2.368 66 S HA -0.188 4.282 4.470 -0.001 0.000 0.224 66 S C 1.901 176.639 174.600 0.231 0.000 1.029 66 S CA 1.026 59.437 58.200 0.351 0.000 0.988 66 S CB -0.511 62.869 63.200 0.301 0.000 0.838 66 S HN 0.461 nan 8.310 nan 0.000 0.462 67 N N 0.963 119.755 118.700 0.153 0.000 2.043 67 N HA -0.122 4.617 4.740 -0.001 0.000 0.193 67 N C 1.876 177.446 175.510 0.099 0.000 1.037 67 N CA 1.509 54.624 53.050 0.108 0.000 0.851 67 N CB -0.462 38.067 38.487 0.070 0.000 1.027 67 N HN 0.365 nan 8.380 nan 0.000 0.422 68 C N 0.115 119.443 119.300 0.046 0.000 2.425 68 C HA -0.096 4.363 4.460 -0.001 0.000 0.277 68 C C 2.566 177.570 174.990 0.024 0.000 1.280 68 C CA 0.071 59.090 59.018 0.002 0.000 1.744 68 C CB -1.627 26.063 27.740 -0.082 0.000 1.989 68 C HN 0.444 nan 8.230 nan 0.000 0.491 69 F N 2.305 122.141 119.950 -0.189 0.000 2.186 69 F HA -0.092 4.434 4.527 -0.001 0.000 0.299 69 F C 2.596 178.325 175.800 -0.118 0.000 1.090 69 F CA 2.142 60.012 58.000 -0.218 0.000 1.307 69 F CB -0.374 38.508 39.000 -0.197 0.000 1.019 69 F HN 0.139 nan 8.300 nan 0.000 0.489 70 R N 0.385 120.962 120.500 0.127 0.000 2.073 70 R HA -0.193 4.146 4.340 -0.001 0.000 0.234 70 R C 2.127 178.379 176.300 -0.079 0.000 1.134 70 R CA 1.819 57.935 56.100 0.026 0.000 0.952 70 R CB -2.349 28.008 30.300 0.096 0.000 0.850 70 R HN 0.581 nan 8.270 nan 0.000 0.433 71 F N 1.115 120.982 119.950 -0.137 0.000 2.102 71 F HA -0.073 4.453 4.527 -0.002 0.000 0.298 71 F C 2.091 177.774 175.800 -0.194 0.000 1.105 71 F CA 1.864 59.786 58.000 -0.130 0.000 1.239 71 F CB -0.134 38.838 39.000 -0.046 0.000 0.991 71 F HN 0.132 nan 8.300 nan 0.000 0.474 72 L N 0.249 121.445 121.223 -0.046 0.000 2.056 72 L HA -0.205 4.135 4.340 -0.001 0.000 0.207 72 L C 2.582 179.179 176.870 -0.456 0.000 1.078 72 L CA 1.687 56.434 54.840 -0.154 0.000 0.749 72 L CB -0.715 41.268 42.059 -0.128 0.000 0.901 72 L HN 0.104 nan 8.230 nan 0.000 0.433 73 K N 0.179 120.204 120.400 -0.626 0.000 2.097 73 K HA -0.167 4.153 4.320 -0.001 0.000 0.205 73 K C 1.953 178.210 176.600 -0.573 0.000 1.050 73 K CA 1.238 57.154 56.287 -0.618 0.000 0.938 73 K CB 0.118 32.154 32.500 -0.774 0.000 0.718 73 K HN 0.313 nan 8.250 nan 0.000 0.442 74 E N 0.050 119.887 120.200 -0.605 0.000 2.152 74 E HA -0.087 4.263 4.350 -0.001 0.000 0.192 74 E C 1.268 177.183 176.600 -1.141 0.000 0.983 74 E CA 0.597 56.570 56.400 -0.711 0.000 0.818 74 E CB 0.116 29.531 29.700 -0.475 0.000 0.758 74 E HN 0.300 nan 8.360 nan 0.000 0.467 75 N N 0.101 118.116 118.700 -1.143 0.000 2.398 75 N HA -0.016 4.724 4.740 -0.001 0.000 0.188 75 N C -0.496 174.247 175.510 -1.277 0.000 1.122 75 N CA 0.280 52.507 53.050 -1.372 0.000 0.866 75 N CB 0.356 37.766 38.487 -1.795 0.000 0.970 75 N HN 0.061 nan 8.380 nan 0.000 0.462 76 F N -1.502 118.111 119.950 -0.562 0.000 3.074 76 F HA -0.236 4.291 4.527 -0.001 0.000 0.289 76 F C 0.615 176.389 175.800 -0.043 0.000 0.863 76 F CA -0.113 57.739 58.000 -0.247 0.000 1.121 76 F CB -2.774 36.146 39.000 -0.133 0.000 1.169 76 F HN 0.001 nan 8.300 nan 0.000 0.570 77 F N 0.252 120.205 119.950 0.006 0.000 2.270 77 F HA 0.233 4.759 4.527 -0.001 0.000 0.295 77 F C 1.751 177.496 175.800 -0.092 0.000 1.087 77 F CA 0.357 58.341 58.000 -0.027 0.000 1.365 77 F CB -0.200 38.753 39.000 -0.079 0.000 1.056 77 F HN 0.127 nan 8.300 nan 0.000 0.506 78 I N 0.069 120.645 120.570 0.009 0.000 2.525 78 I HA 0.602 4.772 4.170 -0.001 0.000 0.301 78 I C -0.514 175.598 176.117 -0.008 0.000 0.992 78 I CA -1.103 60.143 61.300 -0.090 0.000 1.162 78 I CB 2.002 39.766 38.000 -0.393 0.000 1.332 78 I HN -0.010 nan 8.210 nan 0.000 0.458 79 I N 1.412 122.025 120.570 0.071 0.000 2.969 79 I HA 0.676 4.845 4.170 -0.001 0.000 0.307 79 I C -2.808 173.277 176.117 -0.053 0.000 1.149 79 I CA -2.807 58.536 61.300 0.072 0.000 1.008 79 I CB 1.847 39.945 38.000 0.163 0.000 1.232 79 I HN 0.268 nan 8.210 nan 0.000 0.435 80 P HA 0.034 nan 4.420 nan 0.000 0.262 80 P C 0.906 177.973 177.300 -0.389 0.000 1.182 80 P CA 0.350 63.064 63.100 -0.642 0.000 0.761 80 P CB 0.719 31.808 31.700 -1.017 0.000 0.795 81 G N 2.468 111.132 108.800 -0.228 0.000 2.470 81 G HA2 -0.278 3.681 3.960 -0.001 0.000 0.220 81 G HA3 -0.278 3.681 3.960 -0.001 0.000 0.220 81 G C 1.562 176.468 174.900 0.010 0.000 1.121 81 G CA 0.892 45.964 45.100 -0.047 0.000 0.766 81 G HN 0.564 nan 8.290 nan 0.000 0.553 82 E N 0.559 120.747 120.200 -0.019 0.000 2.160 82 E HA -0.167 4.182 4.350 -0.001 0.000 0.195 82 E C 1.987 178.747 176.600 0.267 0.000 0.991 82 E CA 1.024 57.485 56.400 0.102 0.000 0.810 82 E CB -0.799 28.960 29.700 0.098 0.000 0.742 82 E HN 0.544 nan 8.360 nan 0.000 0.466 83 Y N 0.094 120.404 120.300 0.017 0.000 2.639 83 Y HA 0.082 4.631 4.550 -0.001 0.000 0.297 83 Y C 1.805 177.755 175.900 0.084 0.000 1.151 83 Y CA 0.806 58.921 58.100 0.026 0.000 1.335 83 Y CB -0.489 37.984 38.460 0.022 0.000 0.994 83 Y HN 0.277 nan 8.280 nan 0.000 0.548 84 N N 0.327 119.178 118.700 0.253 0.000 2.204 84 N HA 0.002 4.741 4.740 -0.001 0.000 0.219 84 N C -0.833 174.794 175.510 0.195 0.000 1.151 84 N CA -0.004 53.180 53.050 0.222 0.000 0.867 84 N CB -0.065 38.528 38.487 0.176 0.000 1.043 84 N HN 0.054 nan 8.380 nan 0.000 0.516 85 N N 0.804 119.620 118.700 0.193 0.000 2.868 85 N HA 0.047 4.786 4.740 -0.001 0.000 0.252 85 N C -0.703 174.946 175.510 0.232 0.000 1.130 85 N CA -0.041 53.110 53.050 0.170 0.000 1.026 85 N CB 0.672 39.236 38.487 0.127 0.000 1.335 85 N HN 0.156 nan 8.380 nan 0.000 0.516 86 S N -0.647 115.191 115.700 0.231 0.000 2.489 86 S HA 0.123 4.593 4.470 -0.001 0.000 0.291 86 S C 1.515 176.134 174.600 0.030 0.000 1.151 86 S CA -0.609 57.660 58.200 0.116 0.000 1.082 86 S CB 1.748 64.875 63.200 -0.121 0.000 1.019 86 S HN 0.452 nan 8.310 nan 0.000 0.492 87 T N -0.216 114.337 114.554 -0.001 0.000 2.969 87 T HA -0.037 4.312 4.350 -0.001 0.000 0.271 87 T C 1.396 176.086 174.700 -0.018 0.000 1.127 87 T CA 3.133 65.231 62.100 -0.003 0.000 1.102 87 T CB -1.534 67.327 68.868 -0.012 0.000 0.855 87 T HN 1.807 nan 8.240 nan 0.000 0.536 88 E N -1.341 118.834 120.200 -0.041 0.000 4.278 88 E HA -0.316 4.034 4.350 -0.001 0.000 0.339 88 E C 1.218 177.780 176.600 -0.062 0.000 0.624 88 E CA 2.433 58.807 56.400 -0.043 0.000 1.405 88 E CB -2.925 26.768 29.700 -0.013 0.000 1.797 88 E HN 1.330 nan 8.360 nan 0.000 0.400 89 N N 0.572 119.233 118.700 -0.065 0.000 2.276 89 N HA 0.200 4.939 4.740 -0.001 0.000 0.212 89 N C 0.400 175.838 175.510 -0.119 0.000 1.127 89 N CA 0.720 53.724 53.050 -0.078 0.000 0.834 89 N CB -0.098 38.356 38.487 -0.055 0.000 1.014 89 N HN 0.897 nan 8.380 nan 0.000 0.491 90 N N 1.200 119.808 118.700 -0.154 0.000 2.411 90 N HA -0.008 4.731 4.740 -0.001 0.000 0.259 90 N C 1.324 176.644 175.510 -0.317 0.000 1.103 90 N CA -0.443 52.469 53.050 -0.230 0.000 0.954 90 N CB 0.655 38.980 38.487 -0.270 0.000 1.085 90 N HN 0.539 nan 8.380 nan 0.000 0.485 91 R N 3.196 123.445 120.500 -0.418 0.000 2.133 91 R HA -0.201 4.139 4.340 -0.001 0.000 0.247 91 R C 0.255 176.279 176.300 -0.461 0.000 1.151 91 R CA 1.595 57.398 56.100 -0.494 0.000 0.971 91 R CB -0.626 29.273 30.300 -0.667 0.000 0.866 91 R HN 0.615 nan 8.270 nan 0.000 0.447 92 Y N 1.811 121.982 120.300 -0.216 0.000 2.495 92 Y HA 0.286 4.836 4.550 -0.001 0.000 0.293 92 Y C 1.977 177.636 175.900 -0.402 0.000 1.186 92 Y CA -0.351 57.625 58.100 -0.206 0.000 1.266 92 Y CB 0.170 38.611 38.460 -0.032 0.000 1.101 92 Y HN 0.037 nan 8.280 nan 0.000 0.517 93 S N 0.694 116.200 115.700 -0.323 0.000 2.368 93 S HA -0.353 4.116 4.470 -0.001 0.000 0.226 93 S C 2.597 177.173 174.600 -0.040 0.000 1.044 93 S CA 2.192 60.243 58.200 -0.248 0.000 1.062 93 S CB -0.381 62.728 63.200 -0.152 0.000 0.931 93 S HN 0.717 nan 8.310 nan 0.000 0.440 94 R N 1.602 122.090 120.500 -0.020 0.000 2.115 94 R HA 0.066 4.406 4.340 -0.001 0.000 0.226 94 R C 1.862 178.159 176.300 -0.004 0.000 1.100 94 R CA 1.599 57.707 56.100 0.012 0.000 0.980 94 R CB -1.534 28.764 30.300 -0.002 0.000 0.875 94 R HN 0.429 nan 8.270 nan 0.000 0.445 95 N N 0.037 118.730 118.700 -0.012 0.000 2.166 95 N HA -0.062 4.677 4.740 -0.001 0.000 0.186 95 N C 1.417 176.740 175.510 -0.311 0.000 1.019 95 N CA 1.342 54.279 53.050 -0.188 0.000 0.856 95 N CB -0.373 38.102 38.487 -0.019 0.000 0.993 95 N HN 0.398 nan 8.380 nan 0.000 0.426 96 F N 1.373 121.210 119.950 -0.189 0.000 2.126 96 F HA -0.063 4.463 4.527 -0.001 0.000 0.299 96 F C 2.177 177.927 175.800 -0.084 0.000 1.096 96 F CA 0.511 58.481 58.000 -0.051 0.000 1.255 96 F CB -0.993 38.059 39.000 0.086 0.000 0.997 96 F HN 0.015 nan 8.300 nan 0.000 0.479 97 L N -1.038 120.270 121.223 0.142 0.000 2.012 97 L HA -0.294 4.045 4.340 -0.001 0.000 0.210 97 L C 2.504 179.258 176.870 -0.193 0.000 1.073 97 L CA 1.957 56.843 54.840 0.075 0.000 0.748 97 L CB -1.132 41.033 42.059 0.176 0.000 0.891 97 L HN 0.186 nan 8.230 nan 0.000 0.431 98 H N -0.165 118.741 119.070 -0.273 0.000 2.265 98 H HA -0.264 4.292 4.556 -0.001 0.000 0.293 98 H C 2.183 177.392 175.328 -0.197 0.000 1.089 98 H CA 2.443 58.330 56.048 -0.267 0.000 1.244 98 H CB -0.344 29.209 29.762 -0.349 0.000 1.355 98 H HN 0.211 nan 8.280 nan 0.000 0.485 99 Y N 0.752 120.880 120.300 -0.287 0.000 2.165 99 Y HA -0.214 4.335 4.550 -0.001 0.000 0.286 99 Y C 2.858 178.544 175.900 -0.356 0.000 1.155 99 Y CA 1.417 59.199 58.100 -0.530 0.000 1.164 99 Y CB -1.014 37.102 38.460 -0.573 0.000 0.978 99 Y HN 0.409 nan 8.280 nan 0.000 0.513 100 Q N -0.189 119.540 119.800 -0.119 0.000 2.096 100 Q HA -0.182 4.158 4.340 -0.001 0.000 0.204 100 Q C 2.428 178.333 176.000 -0.158 0.000 0.982 100 Q CA 2.069 57.846 55.803 -0.044 0.000 0.850 100 Q CB -0.388 28.452 28.738 0.170 0.000 0.901 100 Q HN 0.600 nan 8.270 nan 0.000 0.422 101 S N -0.655 114.730 115.700 -0.525 0.000 2.474 101 S HA -0.136 4.334 4.470 -0.001 0.000 0.235 101 S C 1.216 175.549 174.600 -0.445 0.000 0.997 101 S CA 0.722 58.554 58.200 -0.613 0.000 0.949 101 S CB -0.226 62.407 63.200 -0.945 0.000 0.766 101 S HN 0.398 nan 8.310 nan 0.000 0.517 102 Y N 1.472 121.576 120.300 -0.326 0.000 2.468 102 Y HA 0.423 4.972 4.550 -0.001 0.000 0.268 102 Y C 1.816 177.156 175.900 -0.934 0.000 1.177 102 Y CA -0.127 57.754 58.100 -0.364 0.000 1.265 102 Y CB 0.154 38.553 38.460 -0.101 0.000 1.103 102 Y HN 0.404 nan 8.280 nan 0.000 0.522 103 G N 0.246 108.402 108.800 -1.074 0.000 2.136 103 G HA2 -0.197 3.762 3.960 -0.001 0.000 0.242 103 G HA3 -0.197 3.762 3.960 -0.001 0.000 0.242 103 G C 0.200 174.834 174.900 -0.444 0.000 0.989 103 G CA 0.051 44.331 45.100 -1.367 0.000 0.682 103 G HN 0.594 nan 8.290 nan 0.000 0.522 104 A N -0.455 122.185 122.820 -0.301 0.000 2.282 104 A HA 0.721 5.041 4.320 -0.001 0.000 0.319 104 A C 0.341 177.594 177.584 -0.552 0.000 1.121 104 A CA -0.186 51.668 52.037 -0.304 0.000 0.836 104 A CB 0.736 19.578 19.000 -0.263 0.000 1.146 104 A HN 0.588 nan 8.150 nan 0.000 0.494 105 N N 1.951 120.137 118.700 -0.857 0.000 2.401 105 N HA 0.190 4.929 4.740 -0.001 0.000 0.255 105 N C -1.694 173.375 175.510 -0.736 0.000 1.110 105 N CA -2.122 50.152 53.050 -1.293 0.000 0.949 105 N CB 1.136 38.979 38.487 -1.074 0.000 1.110 105 N HN 0.270 nan 8.380 nan 0.000 0.490 106 P HA -0.108 nan 4.420 nan 0.000 0.220 106 P C 1.268 177.990 177.300 -0.963 0.000 1.148 106 P CA 0.641 63.267 63.100 -0.788 0.000 0.803 106 P CB 0.496 31.624 31.700 -0.954 0.000 0.782 107 V N 0.240 119.749 119.914 -0.676 0.000 2.427 107 V HA -0.187 3.933 4.120 -0.001 0.000 0.248 107 V C 2.746 178.670 176.094 -0.283 0.000 1.051 107 V CA 1.439 63.529 62.300 -0.349 0.000 1.048 107 V CB -1.090 30.659 31.823 -0.123 0.000 0.666 107 V HN 0.033 nan 8.190 nan 0.000 0.456 108 L N -0.692 120.333 121.223 -0.331 0.000 2.109 108 L HA -0.076 4.263 4.340 -0.001 0.000 0.207 108 L C 2.476 179.159 176.870 -0.312 0.000 1.086 108 L CA 0.800 55.480 54.840 -0.267 0.000 0.760 108 L CB -0.558 41.351 42.059 -0.251 0.000 0.910 108 L HN 0.186 nan 8.230 nan 0.000 0.437 109 V N -0.263 119.380 119.914 -0.451 0.000 2.295 109 V HA -0.316 3.803 4.120 -0.001 0.000 0.246 109 V C 2.495 178.303 176.094 -0.477 0.000 1.049 109 V CA 1.857 63.827 62.300 -0.550 0.000 1.024 109 V CB -0.475 30.760 31.823 -0.980 0.000 0.648 109 V HN 0.421 nan 8.190 nan 0.000 0.447 110 Q N 0.437 119.979 119.800 -0.430 0.000 2.096 110 Q HA -0.244 4.096 4.340 -0.001 0.000 0.204 110 Q C 1.840 177.741 176.000 -0.166 0.000 0.982 110 Q CA 2.336 58.000 55.803 -0.232 0.000 0.850 110 Q CB -0.614 28.115 28.738 -0.014 0.000 0.901 110 Q HN 0.730 nan 8.270 nan 0.000 0.422 111 D N -0.617 119.697 120.400 -0.143 0.000 2.117 111 D HA -0.153 4.486 4.640 -0.001 0.000 0.197 111 D C 1.441 177.676 176.300 -0.108 0.000 0.987 111 D CA 1.297 55.239 54.000 -0.097 0.000 0.829 111 D CB 0.111 40.859 40.800 -0.086 0.000 0.961 111 D HN 0.216 nan 8.370 nan 0.000 0.460 112 K N -0.273 120.038 120.400 -0.148 0.000 2.097 112 K HA -0.087 4.232 4.320 -0.001 0.000 0.206 112 K C 2.307 178.840 176.600 -0.113 0.000 1.049 112 K CA 0.754 56.960 56.287 -0.135 0.000 0.933 112 K CB -0.161 32.237 32.500 -0.169 0.000 0.717 112 K HN 0.286 nan 8.250 nan 0.000 0.442 113 L N 1.137 122.279 121.223 -0.134 0.000 2.046 113 L HA -0.178 4.161 4.340 -0.001 0.000 0.208 113 L C 2.637 179.467 176.870 -0.067 0.000 1.077 113 L CA 1.265 56.045 54.840 -0.099 0.000 0.747 113 L CB -0.428 41.552 42.059 -0.132 0.000 0.896 113 L HN 0.162 nan 8.230 nan 0.000 0.432 114 K N 0.260 120.616 120.400 -0.073 0.000 2.097 114 K HA -0.160 4.159 4.320 -0.001 0.000 0.206 114 K C 1.468 178.059 176.600 -0.015 0.000 1.049 114 K CA 1.391 57.658 56.287 -0.033 0.000 0.933 114 K CB 0.061 32.549 32.500 -0.021 0.000 0.717 114 K HN 0.291 nan 8.250 nan 0.000 0.442 115 N N 0.178 118.862 118.700 -0.027 0.000 2.398 115 N HA 0.045 4.784 4.740 -0.001 0.000 0.188 115 N C -0.323 175.185 175.510 -0.003 0.000 1.122 115 N CA 0.310 53.351 53.050 -0.015 0.000 0.866 115 N CB 0.562 39.032 38.487 -0.028 0.000 0.970 115 N HN 0.168 nan 8.380 nan 0.000 0.462 116 A N 0.481 123.301 122.820 0.000 0.000 2.282 116 A HA 0.516 4.836 4.320 -0.001 0.000 0.319 116 A C 0.121 177.733 177.584 0.047 0.000 1.121 116 A CA -0.486 51.565 52.037 0.023 0.000 0.836 116 A CB 1.140 20.153 19.000 0.022 0.000 1.146 116 A HN 0.075 nan 8.150 nan 0.000 0.494 117 K N 1.266 121.710 120.400 0.073 0.000 2.426 117 K HA 0.605 4.925 4.320 -0.001 0.000 0.254 117 K C -1.906 174.767 176.600 0.122 0.000 0.936 117 K CA -0.371 55.968 56.287 0.087 0.000 0.801 117 K CB 1.707 34.259 32.500 0.088 0.000 1.139 117 K HN 0.433 nan 8.250 nan 0.000 0.424 118 V N 4.348 124.330 119.914 0.113 0.000 2.487 118 V HA 0.322 4.441 4.120 -0.001 0.000 0.298 118 V C -0.511 175.648 176.094 0.109 0.000 1.028 118 V CA -0.987 61.396 62.300 0.139 0.000 0.860 118 V CB 1.846 33.743 31.823 0.123 0.000 0.991 118 V HN 0.536 nan 8.190 nan 0.000 0.427 119 V N 5.989 125.984 119.914 0.134 0.000 2.432 119 V HA 0.380 4.500 4.120 -0.001 0.000 0.275 119 V C 0.017 176.108 176.094 -0.005 0.000 1.043 119 V CA -0.363 61.934 62.300 -0.004 0.000 0.925 119 V CB 1.475 33.166 31.823 -0.219 0.000 0.985 119 V HN 0.572 nan 8.190 nan 0.000 0.466 120 I N 6.584 127.132 120.570 -0.037 0.000 2.307 120 I HA 0.236 4.406 4.170 -0.001 0.000 0.287 120 I C -0.231 175.839 176.117 -0.078 0.000 1.054 120 I CA -0.456 60.833 61.300 -0.018 0.000 1.218 120 I CB 1.107 39.110 38.000 0.006 0.000 1.398 120 I HN 0.391 nan 8.210 nan 0.000 0.475 121 L N 7.028 128.193 121.223 -0.096 0.000 2.315 121 L HA 0.686 5.026 4.340 -0.001 0.000 0.278 121 L C 0.318 177.140 176.870 -0.080 0.000 1.088 121 L CA 0.285 55.031 54.840 -0.157 0.000 0.899 121 L CB 0.109 42.016 42.059 -0.253 0.000 1.277 121 L HN 0.795 nan 8.230 nan 0.000 0.431 122 G N 3.094 111.859 108.800 -0.059 0.000 3.363 122 G HA2 -0.122 3.838 3.960 -0.001 0.000 0.685 122 G HA3 -0.122 3.838 3.960 -0.001 0.000 0.685 122 G C -0.248 174.659 174.900 0.012 0.000 1.199 122 G CA -0.467 44.621 45.100 -0.020 0.000 0.946 122 G HN 0.566 nan 8.290 nan 0.000 0.558 123 C N 3.357 122.680 119.300 0.037 0.000 2.742 123 C HA 0.627 5.086 4.460 -0.001 0.000 0.283 123 C C 1.936 176.988 174.990 0.104 0.000 1.451 123 C CA 0.162 59.221 59.018 0.069 0.000 1.785 123 C CB -0.758 27.035 27.740 0.089 0.000 2.664 123 C HN 1.200 nan 8.230 nan 0.000 0.544 124 G N 0.742 109.594 108.800 0.086 0.000 2.481 124 G HA2 0.369 4.329 3.960 -0.001 0.000 0.251 124 G HA3 0.369 4.329 3.960 -0.001 0.000 0.251 124 G C 1.332 176.266 174.900 0.057 0.000 1.492 124 G CA 0.585 45.744 45.100 0.098 0.000 1.060 124 G HN 0.408 nan 8.290 nan 0.000 0.553 125 G N -0.755 108.096 108.800 0.084 0.000 2.422 125 G HA2 -0.102 3.857 3.960 -0.001 0.000 0.218 125 G HA3 -0.102 3.857 3.960 -0.001 0.000 0.218 125 G C 1.735 176.703 174.900 0.113 0.000 1.140 125 G CA 0.839 45.982 45.100 0.072 0.000 0.775 125 G HN 0.395 nan 8.290 nan 0.000 0.545 126 I N 1.031 121.675 120.570 0.123 0.000 2.193 126 I HA 0.023 4.193 4.170 -0.001 0.000 0.240 126 I C 3.098 179.269 176.117 0.091 0.000 1.084 126 I CA 1.053 62.420 61.300 0.112 0.000 1.365 126 I CB -0.422 37.653 38.000 0.125 0.000 1.064 126 I HN 0.204 nan 8.210 nan 0.000 0.410 127 G N 0.602 109.442 108.800 0.067 0.000 2.513 127 G HA2 -0.324 3.635 3.960 -0.001 0.000 0.219 127 G HA3 -0.324 3.635 3.960 -0.001 0.000 0.219 127 G C 1.470 176.381 174.900 0.018 0.000 1.160 127 G CA 1.130 46.257 45.100 0.044 0.000 0.767 127 G HN 0.365 nan 8.290 nan 0.000 0.571 128 N N 0.064 118.749 118.700 -0.026 0.000 2.007 128 N HA -0.176 4.564 4.740 -0.001 0.000 0.197 128 N C 1.985 177.422 175.510 -0.121 0.000 1.050 128 N CA 1.751 54.716 53.050 -0.141 0.000 0.856 128 N CB -0.319 37.985 38.487 -0.305 0.000 1.050 128 N HN 0.446 nan 8.380 nan 0.000 0.423 129 H N 0.107 119.126 119.070 -0.086 0.000 2.357 129 H HA -0.005 4.550 4.556 -0.001 0.000 0.301 129 H C 2.224 177.531 175.328 -0.035 0.000 1.082 129 H CA 1.117 57.125 56.048 -0.066 0.000 1.342 129 H CB -0.141 29.582 29.762 -0.065 0.000 1.389 129 H HN -0.025 nan 8.280 nan 0.000 0.511 130 V N 0.334 120.313 119.914 0.108 0.000 2.261 130 V HA -0.296 3.823 4.120 -0.001 0.000 0.246 130 V C 2.556 178.677 176.094 0.046 0.000 1.047 130 V CA 2.011 64.353 62.300 0.070 0.000 1.015 130 V CB -0.803 31.062 31.823 0.070 0.000 0.642 130 V HN 0.653 nan 8.190 nan 0.000 0.446 131 S N 0.296 116.015 115.700 0.030 0.000 2.387 131 S HA -0.196 4.274 4.470 -0.001 0.000 0.230 131 S C 1.889 176.496 174.600 0.012 0.000 1.035 131 S CA 1.928 60.142 58.200 0.022 0.000 1.014 131 S CB -0.784 62.426 63.200 0.015 0.000 0.836 131 S HN 0.368 nan 8.310 nan 0.000 0.466 132 V N 1.978 121.881 119.914 -0.019 0.000 2.379 132 V HA -0.047 4.072 4.120 -0.001 0.000 0.245 132 V C 2.486 178.583 176.094 0.006 0.000 1.044 132 V CA 1.571 63.855 62.300 -0.027 0.000 1.036 132 V CB -0.939 30.830 31.823 -0.090 0.000 0.664 132 V HN 0.458 nan 8.190 nan 0.000 0.453 133 I N 0.010 120.591 120.570 0.018 0.000 2.163 133 I HA -0.271 3.898 4.170 -0.001 0.000 0.243 133 I C 2.410 178.559 176.117 0.054 0.000 1.085 133 I CA 1.739 63.061 61.300 0.037 0.000 1.347 133 I CB -0.399 37.625 38.000 0.040 0.000 1.044 133 I HN 0.244 nan 8.210 nan 0.000 0.408 134 L N 0.328 121.584 121.223 0.054 0.000 2.017 134 L HA -0.201 4.139 4.340 -0.001 0.000 0.208 134 L C 2.910 179.820 176.870 0.067 0.000 1.073 134 L CA 1.355 56.233 54.840 0.063 0.000 0.745 134 L CB -0.890 41.208 42.059 0.064 0.000 0.894 134 L HN 0.256 nan 8.230 nan 0.000 0.432 135 A N 0.555 123.412 122.820 0.061 0.000 1.883 135 A HA -0.244 4.075 4.320 -0.001 0.000 0.217 135 A C 2.387 180.037 177.584 0.111 0.000 1.186 135 A CA 2.575 54.655 52.037 0.072 0.000 0.624 135 A CB -1.104 17.926 19.000 0.051 0.000 0.822 135 A HN 0.537 nan 8.150 nan 0.000 0.444 136 T N -3.509 111.107 114.554 0.103 0.000 3.085 136 T HA 0.046 4.396 4.350 -0.001 0.000 0.263 136 T C 1.572 176.415 174.700 0.240 0.000 1.127 136 T CA 1.371 63.556 62.100 0.142 0.000 1.103 136 T CB -0.122 68.792 68.868 0.076 0.000 0.921 136 T HN 0.233 nan 8.240 nan 0.000 0.510 137 S N 0.565 116.368 115.700 0.172 0.000 2.558 137 S HA 0.445 4.914 4.470 -0.001 0.000 0.217 137 S C 1.541 176.124 174.600 -0.028 0.000 0.975 137 S CA 0.241 58.526 58.200 0.143 0.000 0.912 137 S CB -0.047 63.217 63.200 0.105 0.000 0.776 137 S HN 0.981 nan 8.310 nan 0.000 0.526 138 G N 1.855 110.690 108.800 0.057 0.000 2.164 138 G HA2 -0.174 3.785 3.960 -0.001 0.000 0.212 138 G HA3 -0.174 3.785 3.960 -0.001 0.000 0.212 138 G C -0.100 174.773 174.900 -0.045 0.000 1.031 138 G CA -0.664 44.414 45.100 -0.038 0.000 0.730 138 G HN 0.358 nan 8.290 nan 0.000 0.501 139 I N 1.347 121.923 120.570 0.010 0.000 2.668 139 I HA 0.159 4.328 4.170 -0.001 0.000 0.285 139 I C 1.945 178.081 176.117 0.032 0.000 1.168 139 I CA 1.271 62.582 61.300 0.019 0.000 1.424 139 I CB 0.621 38.648 38.000 0.044 0.000 1.377 139 I HN 0.190 nan 8.210 nan 0.000 0.560 140 G N 5.671 114.486 108.800 0.024 0.000 2.448 140 G HA2 -0.128 3.831 3.960 -0.001 0.000 0.218 140 G HA3 -0.128 3.831 3.960 -0.001 0.000 0.218 140 G C 0.578 175.501 174.900 0.039 0.000 1.135 140 G CA 0.250 45.369 45.100 0.033 0.000 0.784 140 G HN 0.681 nan 8.290 nan 0.000 0.543 141 E N -0.659 119.566 120.200 0.042 0.000 2.291 141 E HA 0.554 4.903 4.350 -0.001 0.000 0.276 141 E C -1.574 175.055 176.600 0.049 0.000 0.896 141 E CA -0.649 55.777 56.400 0.043 0.000 0.774 141 E CB 1.592 31.318 29.700 0.043 0.000 1.227 141 E HN 0.028 nan 8.360 nan 0.000 0.413 142 I N 5.210 125.805 120.570 0.042 0.000 2.499 142 I HA 0.387 4.557 4.170 -0.001 0.000 0.288 142 I C -0.975 175.157 176.117 0.025 0.000 1.048 142 I CA -0.922 60.402 61.300 0.040 0.000 1.062 142 I CB 1.751 39.774 38.000 0.039 0.000 1.238 142 I HN 0.484 nan 8.210 nan 0.000 0.426 143 I N 6.972 127.551 120.570 0.014 0.000 2.355 143 I HA 0.356 4.526 4.170 -0.001 0.000 0.288 143 I C -0.452 175.646 176.117 -0.031 0.000 0.999 143 I CA -0.140 61.154 61.300 -0.011 0.000 1.163 143 I CB 1.298 39.285 38.000 -0.022 0.000 1.316 143 I HN 0.272 nan 8.210 nan 0.000 0.454 144 L N 7.068 128.276 121.223 -0.025 0.000 2.289 144 L HA 0.571 4.911 4.340 -0.001 0.000 0.285 144 L C -0.422 176.419 176.870 -0.050 0.000 1.049 144 L CA -0.353 54.472 54.840 -0.025 0.000 0.804 144 L CB 0.862 42.923 42.059 0.003 0.000 1.195 144 L HN 0.461 nan 8.230 nan 0.000 0.428 145 I N 3.247 123.775 120.570 -0.071 0.000 2.476 145 I HA 0.427 4.597 4.170 -0.001 0.000 0.281 145 I C -1.168 174.905 176.117 -0.074 0.000 1.040 145 I CA -0.175 61.066 61.300 -0.099 0.000 1.094 145 I CB 1.621 39.512 38.000 -0.181 0.000 1.219 145 I HN 0.591 nan 8.210 nan 0.000 0.450 146 D N 4.116 124.486 120.400 -0.051 0.000 2.706 146 D HA 0.132 4.772 4.640 -0.001 0.000 0.227 146 D C -0.889 175.395 176.300 -0.026 0.000 1.233 146 D CA -0.302 53.680 54.000 -0.030 0.000 0.768 146 D CB 2.164 42.965 40.800 0.002 0.000 1.490 146 D HN 0.430 nan 8.370 nan 0.000 0.458 147 N N 1.336 120.023 118.700 -0.022 0.000 2.200 147 N HA 0.117 4.857 4.740 -0.001 0.000 0.224 147 N C -1.061 174.440 175.510 -0.014 0.000 1.179 147 N CA -0.164 52.874 53.050 -0.021 0.000 0.877 147 N CB 0.478 38.951 38.487 -0.024 0.000 1.072 147 N HN 0.224 nan 8.380 nan 0.000 0.519 148 D N 0.551 120.947 120.400 -0.006 0.000 2.283 148 D HA 0.220 4.860 4.640 -0.001 0.000 0.248 148 D C -0.098 176.191 176.300 -0.019 0.000 1.072 148 D CA 0.102 54.100 54.000 -0.002 0.000 0.929 148 D CB 1.120 41.931 40.800 0.018 0.000 1.182 148 D HN 0.113 nan 8.370 nan 0.000 0.433 149 Q N 0.320 120.103 119.800 -0.029 0.000 2.214 149 Q HA 0.488 4.828 4.340 -0.001 0.000 0.251 149 Q C -0.227 175.729 176.000 -0.072 0.000 0.936 149 Q CA -0.489 55.278 55.803 -0.061 0.000 0.894 149 Q CB 1.403 30.110 28.738 -0.051 0.000 1.252 149 Q HN 0.368 nan 8.270 nan 0.000 0.448 150 I N 1.699 122.179 120.570 -0.151 0.000 2.556 150 I HA 0.042 4.212 4.170 -0.001 0.000 0.284 150 I C 0.324 176.395 176.117 -0.077 0.000 1.114 150 I CA 0.376 61.570 61.300 -0.176 0.000 1.418 150 I CB 0.462 38.203 38.000 -0.430 0.000 1.394 150 I HN 0.478 nan 8.210 nan 0.000 0.552 151 E N 4.039 124.231 120.200 -0.013 0.000 2.281 151 E HA 0.174 4.523 4.350 -0.001 0.000 0.262 151 E C 0.467 177.083 176.600 0.027 0.000 0.933 151 E CA -0.712 55.691 56.400 0.005 0.000 0.809 151 E CB 1.093 30.803 29.700 0.016 0.000 1.242 151 E HN 0.615 nan 8.360 nan 0.000 0.418 152 N N 0.194 118.906 118.700 0.020 0.000 2.309 152 N HA -0.156 4.584 4.740 -0.001 0.000 0.182 152 N C 1.310 176.845 175.510 0.041 0.000 1.018 152 N CA 1.764 54.831 53.050 0.029 0.000 0.876 152 N CB -0.549 37.947 38.487 0.017 0.000 0.972 152 N HN 0.518 nan 8.380 nan 0.000 0.434 153 T N -2.684 111.892 114.554 0.037 0.000 3.113 153 T HA 0.077 4.427 4.350 -0.001 0.000 0.263 153 T C 1.246 175.979 174.700 0.056 0.000 1.143 153 T CA 0.436 62.558 62.100 0.037 0.000 1.090 153 T CB -0.205 68.678 68.868 0.025 0.000 0.922 153 T HN 0.009 nan 8.240 nan 0.000 0.521 154 N N 1.429 120.180 118.700 0.084 0.000 2.331 154 N HA 0.160 4.900 4.740 -0.001 0.000 0.180 154 N C 1.603 177.187 175.510 0.124 0.000 1.019 154 N CA 0.528 53.655 53.050 0.129 0.000 0.881 154 N CB -0.436 38.182 38.487 0.219 0.000 0.972 154 N HN 0.435 nan 8.380 nan 0.000 0.435 155 L N 0.663 121.952 121.223 0.111 0.000 2.362 155 L HA -0.086 4.254 4.340 -0.001 0.000 0.219 155 L C 2.191 179.089 176.870 0.047 0.000 1.134 155 L CA 1.118 56.016 54.840 0.098 0.000 0.807 155 L CB -0.939 41.171 42.059 0.085 0.000 0.927 155 L HN 0.273 nan 8.230 nan 0.000 0.447 156 T N -2.016 112.560 114.554 0.036 0.000 2.867 156 T HA -0.151 4.198 4.350 -0.001 0.000 0.268 156 T C 1.811 176.504 174.700 -0.011 0.000 1.057 156 T CA 1.027 63.135 62.100 0.014 0.000 1.136 156 T CB -0.088 68.791 68.868 0.020 0.000 0.874 156 T HN 0.461 nan 8.240 nan 0.000 0.466 157 R N 0.296 120.790 120.500 -0.010 0.000 2.435 157 R HA 0.286 4.625 4.340 -0.001 0.000 0.221 157 R C 0.637 176.940 176.300 0.004 0.000 0.885 157 R CA -0.203 55.887 56.100 -0.016 0.000 1.018 157 R CB 0.308 30.581 30.300 -0.046 0.000 1.259 157 R HN 0.364 nan 8.270 nan 0.000 0.597 158 Q N 2.051 121.805 119.800 -0.076 0.000 2.553 158 Q HA 0.120 4.460 4.340 -0.001 0.000 0.221 158 Q C 0.819 176.562 176.000 -0.429 0.000 1.219 158 Q CA -0.180 55.436 55.803 -0.313 0.000 0.955 158 Q CB 1.741 30.257 28.738 -0.369 0.000 1.399 158 Q HN 0.009 nan 8.270 nan 0.000 0.551 159 V N 3.626 123.318 119.914 -0.371 0.000 2.490 159 V HA -0.235 3.884 4.120 -0.001 0.000 0.250 159 V C 1.503 177.431 176.094 -0.277 0.000 1.061 159 V CA 1.735 63.849 62.300 -0.310 0.000 1.064 159 V CB -0.048 31.467 31.823 -0.513 0.000 0.670 159 V HN 0.756 nan 8.190 nan 0.000 0.461 160 L N -0.630 120.362 121.223 -0.386 0.000 2.465 160 L HA 0.060 4.399 4.340 -0.001 0.000 0.224 160 L C 0.236 177.166 176.870 0.099 0.000 1.145 160 L CA 0.143 54.881 54.840 -0.171 0.000 0.834 160 L CB -0.385 41.592 42.059 -0.137 0.000 0.944 160 L HN 0.227 nan 8.230 nan 0.000 0.451 161 F N -0.331 119.599 119.950 -0.034 0.000 2.408 161 F HA 0.339 4.866 4.527 -0.001 0.000 0.344 161 F C 0.821 176.611 175.800 -0.016 0.000 1.112 161 F CA -1.411 56.577 58.000 -0.020 0.000 1.096 161 F CB 0.855 39.848 39.000 -0.012 0.000 1.129 161 F HN -0.233 nan 8.300 nan 0.000 0.486 162 S N 1.992 117.795 115.700 0.172 0.000 2.693 162 S HA 0.199 4.668 4.470 -0.001 0.000 0.276 162 S C 1.262 175.900 174.600 0.063 0.000 1.192 162 S CA -0.761 57.491 58.200 0.086 0.000 0.994 162 S CB 1.185 64.414 63.200 0.048 0.000 1.012 162 S HN 0.646 nan 8.310 nan 0.000 0.550 163 E N 1.393 121.617 120.200 0.040 0.000 2.085 163 E HA -0.204 4.145 4.350 -0.001 0.000 0.194 163 E C 1.946 178.549 176.600 0.004 0.000 0.994 163 E CA 1.559 57.973 56.400 0.023 0.000 0.801 163 E CB -0.427 29.283 29.700 0.017 0.000 0.743 163 E HN 0.879 nan 8.360 nan 0.000 0.453 164 D N 1.127 121.527 120.400 0.001 0.000 2.378 164 D HA -0.129 4.511 4.640 -0.001 0.000 0.222 164 D C 1.322 177.603 176.300 -0.033 0.000 0.980 164 D CA 1.046 55.038 54.000 -0.013 0.000 0.907 164 D CB -0.360 40.435 40.800 -0.009 0.000 0.899 164 D HN 0.066 nan 8.370 nan 0.000 0.527 165 D N -0.496 119.877 120.400 -0.044 0.000 2.348 165 D HA 0.061 4.700 4.640 -0.001 0.000 0.211 165 D C 1.232 177.444 176.300 -0.147 0.000 0.998 165 D CA -0.029 53.907 54.000 -0.106 0.000 0.873 165 D CB 0.236 40.950 40.800 -0.142 0.000 0.925 165 D HN 0.385 nan 8.370 nan 0.000 0.524 166 V N 0.641 120.499 119.914 -0.094 0.000 2.625 166 V HA 0.177 4.297 4.120 -0.001 0.000 0.305 166 V C 1.458 177.501 176.094 -0.085 0.000 1.055 166 V CA 1.718 63.968 62.300 -0.084 0.000 1.209 166 V CB 0.187 31.987 31.823 -0.038 0.000 0.877 166 V HN 0.573 nan 8.190 nan 0.000 0.489 167 G N 4.619 113.362 108.800 -0.095 0.000 2.254 167 G HA2 -0.219 3.740 3.960 -0.001 0.000 0.225 167 G HA3 -0.219 3.740 3.960 -0.001 0.000 0.225 167 G C 0.357 175.201 174.900 -0.094 0.000 1.003 167 G CA 0.298 45.351 45.100 -0.077 0.000 0.622 167 G HN 0.786 nan 8.290 nan 0.000 0.507 168 K N 0.938 121.259 120.400 -0.132 0.000 2.138 168 K HA 0.350 4.669 4.320 -0.001 0.000 0.251 168 K C 0.109 176.616 176.600 -0.154 0.000 1.015 168 K CA -0.622 55.584 56.287 -0.136 0.000 0.917 168 K CB 0.262 32.669 32.500 -0.155 0.000 1.021 168 K HN 0.184 nan 8.250 nan 0.000 0.485 169 N N 2.003 120.633 118.700 -0.117 0.000 2.513 169 N HA -0.018 4.722 4.740 -0.001 0.000 0.268 169 N C 0.652 176.078 175.510 -0.140 0.000 1.180 169 N CA 0.258 53.248 53.050 -0.100 0.000 0.948 169 N CB 0.933 39.385 38.487 -0.059 0.000 1.083 169 N HN 0.424 nan 8.380 nan 0.000 0.455 170 K N 0.505 120.835 120.400 -0.117 0.000 2.063 170 K HA -0.166 4.153 4.320 -0.001 0.000 0.208 170 K C 1.916 178.541 176.600 0.043 0.000 1.048 170 K CA 1.845 58.091 56.287 -0.069 0.000 0.928 170 K CB -0.167 32.414 32.500 0.135 0.000 0.713 170 K HN 0.705 nan 8.250 nan 0.000 0.442 171 T N -0.700 113.868 114.554 0.023 0.000 2.788 171 T HA -0.201 4.149 4.350 -0.001 0.000 0.268 171 T C 1.893 176.605 174.700 0.021 0.000 1.044 171 T CA 1.415 63.534 62.100 0.031 0.000 1.139 171 T CB -0.185 68.687 68.868 0.006 0.000 0.867 171 T HN 0.374 nan 8.240 nan 0.000 0.454 172 E N 0.810 121.005 120.200 -0.009 0.000 2.106 172 E HA -0.115 4.234 4.350 -0.001 0.000 0.192 172 E C 2.133 178.732 176.600 -0.001 0.000 0.984 172 E CA 1.214 57.606 56.400 -0.013 0.000 0.806 172 E CB -0.160 29.520 29.700 -0.033 0.000 0.750 172 E HN 0.498 nan 8.360 nan 0.000 0.458 173 V N 1.395 121.302 119.914 -0.011 0.000 2.346 173 V HA -0.210 3.910 4.120 -0.001 0.000 0.244 173 V C 2.500 178.676 176.094 0.137 0.000 1.037 173 V CA 1.424 63.740 62.300 0.026 0.000 1.029 173 V CB -0.433 31.330 31.823 -0.101 0.000 0.663 173 V HN 0.296 nan 8.190 nan 0.000 0.454 174 I N 0.435 121.129 120.570 0.208 0.000 2.151 174 I HA -0.347 3.823 4.170 -0.001 0.000 0.243 174 I C 2.601 178.766 176.117 0.080 0.000 1.080 174 I CA 2.261 63.659 61.300 0.163 0.000 1.339 174 I CB -0.463 37.624 38.000 0.145 0.000 1.039 174 I HN 0.328 nan 8.210 nan 0.000 0.409 175 K N 1.798 122.233 120.400 0.058 0.000 2.026 175 K HA -0.242 4.077 4.320 -0.001 0.000 0.208 175 K C 2.358 178.976 176.600 0.031 0.000 1.048 175 K CA 1.951 58.260 56.287 0.036 0.000 0.929 175 K CB -0.162 32.352 32.500 0.024 0.000 0.713 175 K HN 0.315 nan 8.250 nan 0.000 0.439 176 R N 0.321 120.839 120.500 0.030 0.000 2.096 176 R HA -0.091 4.248 4.340 -0.001 0.000 0.235 176 R C 1.773 178.089 176.300 0.028 0.000 1.127 176 R CA 1.621 57.736 56.100 0.024 0.000 0.968 176 R CB -0.339 29.971 30.300 0.017 0.000 0.861 176 R HN 0.184 nan 8.270 nan 0.000 0.440 177 E N 1.228 121.452 120.200 0.041 0.000 2.106 177 E HA -0.097 4.252 4.350 -0.001 0.000 0.192 177 E C 2.169 178.780 176.600 0.018 0.000 0.984 177 E CA 1.022 57.441 56.400 0.032 0.000 0.806 177 E CB -0.149 29.579 29.700 0.047 0.000 0.750 177 E HN 0.453 nan 8.360 nan 0.000 0.458 178 L N 0.199 121.436 121.223 0.022 0.000 2.093 178 L HA -0.126 4.213 4.340 -0.001 0.000 0.208 178 L C 2.442 179.325 176.870 0.022 0.000 1.085 178 L CA 0.853 55.705 54.840 0.020 0.000 0.755 178 L CB -0.357 41.717 42.059 0.025 0.000 0.904 178 L HN 0.110 nan 8.230 nan 0.000 0.435 179 L N -0.766 120.470 121.223 0.021 0.000 2.418 179 L HA -0.100 4.240 4.340 -0.001 0.000 0.218 179 L C 2.410 179.288 176.870 0.013 0.000 1.125 179 L CA 0.601 55.453 54.840 0.019 0.000 0.835 179 L CB -0.295 41.775 42.059 0.018 0.000 0.953 179 L HN 0.178 nan 8.230 nan 0.000 0.454 180 K N 0.141 120.547 120.400 0.011 0.000 2.148 180 K HA -0.120 4.199 4.320 -0.001 0.000 0.204 180 K C 2.174 178.774 176.600 0.001 0.000 1.050 180 K CA 1.199 57.489 56.287 0.005 0.000 0.942 180 K CB 0.051 32.554 32.500 0.005 0.000 0.724 180 K HN 0.233 nan 8.250 nan 0.000 0.446 181 R N -0.370 120.132 120.500 0.004 0.000 2.156 181 R HA 0.075 4.414 4.340 -0.001 0.000 0.207 181 R C 0.321 176.625 176.300 0.007 0.000 1.040 181 R CA 0.379 56.479 56.100 0.001 0.000 1.013 181 R CB 0.352 30.653 30.300 0.002 0.000 0.931 181 R HN -0.025 nan 8.270 nan 0.000 0.465 182 N N -0.298 118.414 118.700 0.021 0.000 2.621 182 N HA 0.011 4.751 4.740 -0.001 0.000 0.271 182 N C -0.227 175.303 175.510 0.034 0.000 1.181 182 N CA -0.090 52.980 53.050 0.034 0.000 0.805 182 N CB 1.563 40.095 38.487 0.075 0.000 1.351 182 N HN -0.019 nan 8.380 nan 0.000 0.539 183 S N 1.657 117.369 115.700 0.022 0.000 2.515 183 S HA -0.015 4.454 4.470 -0.001 0.000 0.231 183 S C 1.104 175.722 174.600 0.030 0.000 0.987 183 S CA 0.580 58.793 58.200 0.021 0.000 0.936 183 S CB 0.030 63.237 63.200 0.011 0.000 0.766 183 S HN 0.588 nan 8.310 nan 0.000 0.528 184 E N 1.263 121.488 120.200 0.043 0.000 2.152 184 E HA 0.080 4.429 4.350 -0.001 0.000 0.192 184 E C 1.012 177.647 176.600 0.058 0.000 0.983 184 E CA 0.743 57.176 56.400 0.056 0.000 0.818 184 E CB -0.297 29.452 29.700 0.081 0.000 0.758 184 E HN 0.851 nan 8.360 nan 0.000 0.467 185 I N -2.006 118.602 120.570 0.062 0.000 3.021 185 I HA 0.229 4.398 4.170 -0.001 0.000 0.303 185 I C 0.062 176.204 176.117 0.042 0.000 1.044 185 I CA -0.665 60.669 61.300 0.056 0.000 1.266 185 I CB 1.481 39.519 38.000 0.064 0.000 1.447 185 I HN -0.273 nan 8.210 nan 0.000 0.593 186 S N 3.165 118.888 115.700 0.038 0.000 2.449 186 S HA 0.705 5.174 4.470 -0.001 0.000 0.310 186 S C -0.821 173.797 174.600 0.030 0.000 1.096 186 S CA -0.535 57.683 58.200 0.031 0.000 1.095 186 S CB 0.986 64.204 63.200 0.029 0.000 1.007 186 S HN 0.536 nan 8.310 nan 0.000 0.474 187 V N 4.534 124.463 119.914 0.025 0.000 2.588 187 V HA 0.750 4.869 4.120 -0.001 0.000 0.304 187 V C -0.042 176.061 176.094 0.016 0.000 1.042 187 V CA -0.728 61.586 62.300 0.022 0.000 0.877 187 V CB 1.639 33.476 31.823 0.023 0.000 0.996 187 V HN 0.994 nan 8.190 nan 0.000 0.425 188 S N 2.984 118.691 115.700 0.011 0.000 2.634 188 S HA 0.859 5.328 4.470 -0.001 0.000 0.296 188 S C -1.073 173.524 174.600 -0.004 0.000 1.104 188 S CA -0.962 57.240 58.200 0.004 0.000 0.920 188 S CB 2.475 65.677 63.200 0.003 0.000 1.111 188 S HN 0.763 nan 8.310 nan 0.000 0.493 189 E N 0.515 120.709 120.200 -0.010 0.000 2.272 189 E HA 0.606 4.956 4.350 -0.001 0.000 0.269 189 E C -1.365 175.218 176.600 -0.029 0.000 0.877 189 E CA -0.733 55.656 56.400 -0.018 0.000 0.755 189 E CB 1.974 31.667 29.700 -0.012 0.000 1.192 189 E HN 0.571 nan 8.360 nan 0.000 0.422 190 I N 1.726 122.270 120.570 -0.044 0.000 2.389 190 I HA 0.321 4.491 4.170 -0.001 0.000 0.288 190 I C -0.166 175.920 176.117 -0.052 0.000 0.999 190 I CA -0.899 60.370 61.300 -0.053 0.000 1.129 190 I CB 1.786 39.740 38.000 -0.076 0.000 1.288 190 I HN 0.678 nan 8.210 nan 0.000 0.444 191 A N 7.769 130.563 122.820 -0.042 0.000 2.906 191 A HA 0.483 4.802 4.320 -0.001 0.000 0.289 191 A C -0.615 176.942 177.584 -0.045 0.000 1.675 191 A CA 0.166 52.180 52.037 -0.038 0.000 1.372 191 A CB -0.487 18.494 19.000 -0.030 0.000 1.091 191 A HN 0.549 nan 8.150 nan 0.000 0.579 192 L N 1.623 122.812 121.223 -0.057 0.000 2.472 192 L HA 0.579 4.918 4.340 -0.001 0.000 0.260 192 L C -1.700 175.130 176.870 -0.067 0.000 0.963 192 L CA -0.396 54.404 54.840 -0.066 0.000 0.829 192 L CB 2.153 44.157 42.059 -0.092 0.000 1.348 192 L HN 0.388 nan 8.230 nan 0.000 0.408 193 N N 4.003 122.671 118.700 -0.052 0.000 2.314 193 N HA 0.485 5.225 4.740 -0.001 0.000 0.294 193 N C -1.053 174.435 175.510 -0.038 0.000 1.029 193 N CA -0.332 52.693 53.050 -0.043 0.000 0.845 193 N CB 2.259 40.736 38.487 -0.018 0.000 1.321 193 N HN 0.470 nan 8.380 nan 0.000 0.481 194 I N 2.714 123.261 120.570 -0.039 0.000 2.494 194 I HA 0.063 4.232 4.170 -0.001 0.000 0.289 194 I C 1.492 177.673 176.117 0.107 0.000 1.106 194 I CA 0.332 61.630 61.300 -0.003 0.000 1.369 194 I CB -0.159 37.833 38.000 -0.013 0.000 1.410 194 I HN 0.373 nan 8.210 nan 0.000 0.523 195 N N 3.352 122.104 118.700 0.086 0.000 2.503 195 N HA 0.097 4.836 4.740 -0.001 0.000 0.210 195 N C 0.011 175.579 175.510 0.097 0.000 1.077 195 N CA 0.181 53.319 53.050 0.147 0.000 0.855 195 N CB 0.555 39.086 38.487 0.074 0.000 1.323 195 N HN 0.502 nan 8.380 nan 0.000 0.452 196 D N 0.067 120.413 120.400 -0.090 0.000 2.312 196 D HA 0.018 4.658 4.640 -0.001 0.000 0.248 196 D C 0.734 176.655 176.300 -0.632 0.000 1.086 196 D CA -0.395 53.424 54.000 -0.302 0.000 0.948 196 D CB 1.496 42.183 40.800 -0.188 0.000 1.162 196 D HN 0.069 nan 8.370 nan 0.000 0.446 197 Y N 1.307 120.895 120.300 -1.186 0.000 2.274 197 Y HA -0.263 4.286 4.550 -0.001 0.000 0.290 197 Y C 2.164 177.797 175.900 -0.446 0.000 1.145 197 Y CA 2.141 59.617 58.100 -1.041 0.000 1.203 197 Y CB -0.189 37.594 38.460 -1.129 0.000 0.984 197 Y HN 0.353 nan 8.280 nan 0.000 0.533 198 T N -1.793 112.593 114.554 -0.279 0.000 2.962 198 T HA -0.155 4.195 4.350 -0.001 0.000 0.270 198 T C 1.296 175.898 174.700 -0.164 0.000 1.088 198 T CA 1.164 63.196 62.100 -0.114 0.000 1.127 198 T CB -0.394 68.490 68.868 0.026 0.000 0.883 198 T HN 0.306 nan 8.240 nan 0.000 0.493 199 D N 1.486 121.747 120.400 -0.231 0.000 2.265 199 D HA -0.022 4.617 4.640 -0.001 0.000 0.208 199 D C 1.832 177.950 176.300 -0.303 0.000 0.977 199 D CA 0.539 54.418 54.000 -0.202 0.000 0.871 199 D CB -0.351 40.347 40.800 -0.170 0.000 0.925 199 D HN 0.396 nan 8.370 nan 0.000 0.485 200 L N 0.132 121.036 121.223 -0.530 0.000 2.217 200 L HA -0.118 4.221 4.340 -0.001 0.000 0.211 200 L C 2.162 178.569 176.870 -0.772 0.000 1.107 200 L CA 0.721 55.083 54.840 -0.796 0.000 0.783 200 L CB -0.367 40.965 42.059 -1.212 0.000 0.919 200 L HN 0.158 nan 8.230 nan 0.000 0.442 201 H N 0.717 119.589 119.070 -0.330 0.000 2.489 201 H HA -0.117 4.439 4.556 -0.001 0.000 0.295 201 H C 1.842 177.153 175.328 -0.027 0.000 1.082 201 H CA 1.032 57.072 56.048 -0.014 0.000 1.295 201 H CB 0.084 29.874 29.762 0.047 0.000 1.380 201 H HN 0.403 nan 8.280 nan 0.000 0.548 202 K N 0.612 120.999 120.400 -0.022 0.000 2.365 202 K HA 0.065 4.385 4.320 -0.001 0.000 0.197 202 K C 0.515 177.058 176.600 -0.095 0.000 1.042 202 K CA 0.076 56.336 56.287 -0.045 0.000 0.987 202 K CB 0.621 33.075 32.500 -0.077 0.000 0.779 202 K HN -0.071 nan 8.250 nan 0.000 0.484 203 V N 5.061 124.863 119.914 -0.187 0.000 2.470 203 V HA 0.072 4.191 4.120 -0.001 0.000 0.276 203 V C -1.919 174.194 176.094 0.031 0.000 1.040 203 V CA -1.666 60.464 62.300 -0.283 0.000 1.008 203 V CB 0.245 31.584 31.823 -0.807 0.000 0.990 203 V HN 0.129 nan 8.190 nan 0.000 0.477 204 P HA 0.145 nan 4.420 nan 0.000 0.274 204 P C -0.105 177.422 177.300 0.378 0.000 1.231 204 P CA -0.449 62.759 63.100 0.180 0.000 0.790 204 P CB 0.683 32.440 31.700 0.095 0.000 0.951 205 E N 1.559 121.963 120.200 0.340 0.000 2.415 205 E HA 0.385 4.734 4.350 -0.001 0.000 0.262 205 E C -0.874 175.910 176.600 0.307 0.000 1.038 205 E CA -0.563 56.040 56.400 0.338 0.000 0.921 205 E CB 0.432 30.248 29.700 0.194 0.000 0.950 205 E HN 0.519 nan 8.360 nan 0.000 0.438 206 A N 3.102 126.110 122.820 0.314 0.000 2.588 206 A HA 0.276 4.595 4.320 -0.001 0.000 0.290 206 A C -0.247 177.460 177.584 0.204 0.000 1.136 206 A CA -0.375 51.821 52.037 0.264 0.000 0.681 206 A CB 1.327 20.543 19.000 0.360 0.000 1.282 206 A HN 0.678 nan 8.150 nan 0.000 0.421 207 D N -0.433 120.077 120.400 0.184 0.000 2.149 207 D HA 0.017 4.656 4.640 -0.001 0.000 0.198 207 D C 0.439 176.902 176.300 0.270 0.000 0.990 207 D CA 2.442 56.562 54.000 0.200 0.000 0.839 207 D CB 0.166 41.069 40.800 0.171 0.000 0.948 207 D HN 0.465 nan 8.370 nan 0.000 0.460 208 I N -1.494 119.235 120.570 0.264 0.000 2.842 208 I HA 0.223 4.392 4.170 -0.001 0.000 0.297 208 I C -1.699 174.660 176.117 0.403 0.000 1.380 208 I CA -0.942 60.495 61.300 0.227 0.000 1.018 208 I CB 1.337 39.420 38.000 0.137 0.000 1.311 208 I HN -0.215 nan 8.210 nan 0.000 0.439 209 W N 6.117 127.494 121.300 0.129 0.000 2.433 209 W HA 0.535 5.194 4.660 -0.001 0.000 0.315 209 W C -0.593 175.998 176.519 0.120 0.000 1.087 209 W CA -0.994 56.420 57.345 0.115 0.000 1.205 209 W CB 1.454 30.983 29.460 0.116 0.000 1.288 209 W HN 0.032 nan 8.180 nan 0.000 0.504 210 V N 5.150 125.233 119.914 0.282 0.000 2.348 210 V HA 0.242 4.361 4.120 -0.001 0.000 0.270 210 V C -0.132 176.054 176.094 0.152 0.000 1.037 210 V CA -0.814 61.604 62.300 0.197 0.000 0.872 210 V CB 0.730 32.632 31.823 0.133 0.000 1.002 210 V HN 0.216 nan 8.190 nan 0.000 0.464 211 V N 5.153 125.168 119.914 0.169 0.000 2.328 211 V HA 0.373 4.492 4.120 -0.001 0.000 0.278 211 V C 0.788 176.912 176.094 0.050 0.000 1.021 211 V CA 0.366 62.717 62.300 0.086 0.000 0.838 211 V CB 1.262 33.125 31.823 0.066 0.000 0.999 211 V HN 1.003 nan 8.190 nan 0.000 0.447 212 S N 3.107 118.817 115.700 0.016 0.000 2.631 212 S HA 0.305 4.774 4.470 -0.001 0.000 0.246 212 S C 1.039 175.620 174.600 -0.031 0.000 1.068 212 S CA 0.444 58.647 58.200 0.006 0.000 0.995 212 S CB 0.355 63.578 63.200 0.038 0.000 0.944 212 S HN 0.977 nan 8.310 nan 0.000 0.529 213 A N 2.908 125.705 122.820 -0.038 0.000 2.553 213 A HA 0.271 4.590 4.320 -0.001 0.000 0.258 213 A C 0.820 178.356 177.584 -0.079 0.000 1.069 213 A CA 0.449 52.456 52.037 -0.049 0.000 0.767 213 A CB -0.222 18.747 19.000 -0.053 0.000 0.997 213 A HN 0.589 nan 8.150 nan 0.000 0.512 214 D N 0.168 120.523 120.400 -0.074 0.000 2.348 214 D HA 0.209 4.849 4.640 -0.001 0.000 0.211 214 D C 0.842 177.100 176.300 -0.070 0.000 0.998 214 D CA 1.410 55.358 54.000 -0.088 0.000 0.873 214 D CB -0.605 40.144 40.800 -0.085 0.000 0.925 214 D HN 0.771 nan 8.370 nan 0.000 0.524 215 H N 0.468 119.507 119.070 -0.051 0.000 2.459 215 H HA 0.599 5.154 4.556 -0.001 0.000 0.332 215 H C -2.489 172.794 175.328 -0.076 0.000 1.094 215 H CA -2.208 53.820 56.048 -0.033 0.000 1.224 215 H CB 0.635 30.408 29.762 0.018 0.000 1.449 215 H HN -0.034 nan 8.280 nan 0.000 0.484 216 P HA 0.082 nan 4.420 nan 0.000 0.275 216 P C 1.086 178.205 177.300 -0.301 0.000 1.266 216 P CA -0.341 62.651 63.100 -0.180 0.000 0.793 216 P CB 0.416 31.919 31.700 -0.328 0.000 1.074 217 F N 0.396 120.220 119.950 -0.210 0.000 2.115 217 F HA -0.222 4.304 4.527 -0.001 0.000 0.300 217 F C 1.117 176.738 175.800 -0.298 0.000 1.092 217 F CA 1.694 59.568 58.000 -0.209 0.000 1.245 217 F CB -2.257 36.646 39.000 -0.161 0.000 0.995 217 F HN 0.200 nan 8.300 nan 0.000 0.481 218 N N 1.024 119.018 118.700 -1.176 0.000 2.376 218 N HA 0.041 4.780 4.740 -0.001 0.000 0.249 218 N C 0.978 175.786 175.510 -1.170 0.000 1.140 218 N CA -0.047 52.378 53.050 -1.043 0.000 0.870 218 N CB -0.238 37.553 38.487 -1.160 0.000 1.124 218 N HN 0.398 nan 8.380 nan 0.000 0.505 219 L N 0.277 120.997 121.223 -0.838 0.000 1.989 219 L HA -0.032 4.308 4.340 -0.001 0.000 0.211 219 L C 1.878 178.496 176.870 -0.421 0.000 1.071 219 L CA 1.334 55.832 54.840 -0.569 0.000 0.749 219 L CB -0.680 41.188 42.059 -0.319 0.000 0.890 219 L HN 0.273 nan 8.230 nan 0.000 0.431 220 I N 0.034 120.335 120.570 -0.448 0.000 2.335 220 I HA -0.313 3.857 4.170 -0.001 0.000 0.251 220 I C 1.992 177.819 176.117 -0.484 0.000 1.129 220 I CA 1.661 62.647 61.300 -0.525 0.000 1.402 220 I CB -0.602 36.947 38.000 -0.752 0.000 1.069 220 I HN 0.455 nan 8.210 nan 0.000 0.424 221 N N -0.758 117.697 118.700 -0.408 0.000 2.188 221 N HA -0.205 4.534 4.740 -0.001 0.000 0.184 221 N C 1.382 176.917 175.510 0.040 0.000 1.018 221 N CA 1.476 54.410 53.050 -0.194 0.000 0.858 221 N CB -0.356 38.022 38.487 -0.182 0.000 0.989 221 N HN 0.362 nan 8.380 nan 0.000 0.426 222 W N 0.849 122.112 121.300 -0.062 0.000 2.409 222 W HA 0.111 4.771 4.660 -0.001 0.000 0.299 222 W C 2.098 178.672 176.519 0.092 0.000 1.203 222 W CA -0.010 57.422 57.345 0.145 0.000 1.298 222 W CB -1.170 28.383 29.460 0.155 0.000 1.127 222 W HN -0.120 nan 8.180 nan 0.000 0.528 223 V N 1.119 121.111 119.914 0.131 0.000 2.255 223 V HA -0.364 3.756 4.120 -0.001 0.000 0.247 223 V C 2.145 178.124 176.094 -0.192 0.000 1.051 223 V CA 2.469 64.739 62.300 -0.050 0.000 1.018 223 V CB -1.176 30.505 31.823 -0.236 0.000 0.641 223 V HN 0.182 nan 8.190 nan 0.000 0.445 224 N N 0.248 118.776 118.700 -0.286 0.000 2.043 224 N HA -0.247 4.492 4.740 -0.001 0.000 0.193 224 N C 1.901 177.386 175.510 -0.041 0.000 1.037 224 N CA 2.046 54.987 53.050 -0.183 0.000 0.851 224 N CB -0.298 38.162 38.487 -0.044 0.000 1.027 224 N HN 0.445 nan 8.380 nan 0.000 0.422 225 K N -1.045 119.399 120.400 0.074 0.000 2.063 225 K HA -0.256 4.063 4.320 -0.001 0.000 0.208 225 K C 2.099 178.797 176.600 0.163 0.000 1.048 225 K CA 1.493 57.851 56.287 0.119 0.000 0.928 225 K CB -0.419 32.179 32.500 0.164 0.000 0.713 225 K HN 0.386 nan 8.250 nan 0.000 0.442 226 Y N 0.592 120.971 120.300 0.132 0.000 2.200 226 Y HA -0.244 4.305 4.550 -0.001 0.000 0.290 226 Y C 2.186 178.035 175.900 -0.084 0.000 1.137 226 Y CA 1.649 59.769 58.100 0.033 0.000 1.163 226 Y CB -0.278 38.111 38.460 -0.118 0.000 0.988 226 Y HN 0.163 nan 8.280 nan 0.000 0.518 227 C N -1.136 118.154 119.300 -0.017 0.000 2.475 227 C HA -0.072 4.387 4.460 -0.001 0.000 0.279 227 C C 2.733 177.706 174.990 -0.029 0.000 1.322 227 C CA 0.854 59.809 59.018 -0.105 0.000 1.734 227 C CB -1.000 26.733 27.740 -0.012 0.000 2.005 227 C HN 0.482 nan 8.230 nan 0.000 0.495 228 V N 1.173 121.032 119.914 -0.091 0.000 2.295 228 V HA -0.238 3.882 4.120 -0.001 0.000 0.246 228 V C 2.531 178.621 176.094 -0.006 0.000 1.049 228 V CA 1.940 64.223 62.300 -0.028 0.000 1.024 228 V CB -0.659 31.098 31.823 -0.110 0.000 0.648 228 V HN 0.507 nan 8.190 nan 0.000 0.447 229 R N 0.400 120.856 120.500 -0.075 0.000 2.096 229 R HA -0.033 4.307 4.340 -0.001 0.000 0.235 229 R C 2.065 178.272 176.300 -0.154 0.000 1.127 229 R CA 1.426 57.466 56.100 -0.100 0.000 0.968 229 R CB -0.466 29.771 30.300 -0.105 0.000 0.861 229 R HN 0.511 nan 8.270 nan 0.000 0.440 230 A N 0.704 123.362 122.820 -0.270 0.000 2.278 230 A HA 0.059 4.379 4.320 -0.001 0.000 0.212 230 A C -0.123 177.390 177.584 -0.119 0.000 1.213 230 A CA -0.138 51.741 52.037 -0.263 0.000 0.840 230 A CB -0.490 18.218 19.000 -0.486 0.000 0.866 230 A HN 0.511 nan 8.150 nan 0.000 0.489 231 N N -0.745 117.927 118.700 -0.046 0.000 2.714 231 N HA -0.212 4.527 4.740 -0.001 0.000 0.252 231 N C -0.209 175.292 175.510 -0.014 0.000 1.014 231 N CA 0.796 53.849 53.050 0.005 0.000 0.735 231 N CB -0.739 37.742 38.487 -0.009 0.000 0.924 231 N HN 0.651 nan 8.380 nan 0.000 0.540 232 Q N 0.370 120.160 119.800 -0.017 0.000 2.368 232 Q HA 0.442 4.782 4.340 -0.001 0.000 0.263 232 Q C -2.763 173.213 176.000 -0.040 0.000 1.009 232 Q CA -2.220 53.503 55.803 -0.133 0.000 0.818 232 Q CB 1.426 29.917 28.738 -0.412 0.000 1.239 232 Q HN -0.018 nan 8.270 nan 0.000 0.464 233 P HA 0.067 nan 4.420 nan 0.000 0.266 233 P C -1.510 175.771 177.300 -0.031 0.000 1.195 233 P CA 0.372 63.383 63.100 -0.147 0.000 0.768 233 P CB 0.080 31.652 31.700 -0.214 0.000 0.838 234 Y N 1.009 121.275 120.300 -0.057 0.000 2.609 234 Y HA 0.768 5.318 4.550 -0.001 0.000 0.336 234 Y C -1.684 174.228 175.900 0.020 0.000 1.129 234 Y CA -1.627 56.492 58.100 0.032 0.000 1.040 234 Y CB 1.074 39.593 38.460 0.099 0.000 1.310 234 Y HN 0.267 nan 8.280 nan 0.000 0.460 235 I N 2.778 123.492 120.570 0.239 0.000 2.545 235 I HA 0.418 4.588 4.170 -0.001 0.000 0.292 235 I C -1.382 174.927 176.117 0.320 0.000 1.040 235 I CA -0.803 60.604 61.300 0.177 0.000 1.068 235 I CB 1.650 39.705 38.000 0.091 0.000 1.251 235 I HN 0.936 nan 8.210 nan 0.000 0.424 236 N N 5.529 124.412 118.700 0.305 0.000 2.443 236 N HA 0.758 5.498 4.740 -0.001 0.000 0.295 236 N C -1.313 174.318 175.510 0.202 0.000 1.076 236 N CA -0.260 52.932 53.050 0.237 0.000 0.919 236 N CB 1.646 40.278 38.487 0.242 0.000 1.176 236 N HN 0.712 nan 8.380 nan 0.000 0.487 237 A N 1.677 124.593 122.820 0.160 0.000 2.587 237 A HA 0.868 5.188 4.320 -0.001 0.000 0.293 237 A C -0.355 177.288 177.584 0.099 0.000 1.087 237 A CA -0.176 51.967 52.037 0.175 0.000 0.692 237 A CB 1.699 20.812 19.000 0.188 0.000 1.291 237 A HN 0.877 nan 8.150 nan 0.000 0.407 238 G N -1.030 107.833 108.800 0.105 0.000 2.356 238 G HA2 0.650 4.609 3.960 -0.001 0.000 0.281 238 G HA3 0.650 4.609 3.960 -0.001 0.000 0.281 238 G C -1.517 173.434 174.900 0.085 0.000 1.246 238 G CA 0.361 45.447 45.100 -0.022 0.000 0.889 238 G HN 2.188 nan 8.290 nan 0.000 0.486 239 Y N -2.565 117.764 120.300 0.049 0.000 2.641 239 Y HA 0.687 5.236 4.550 -0.001 0.000 0.333 239 Y C -0.996 174.922 175.900 0.030 0.000 1.174 239 Y CA -1.536 56.581 58.100 0.027 0.000 1.057 239 Y CB 1.577 40.052 38.460 0.026 0.000 1.322 239 Y HN 0.579 nan 8.280 nan 0.000 0.457 240 V N 3.708 123.722 119.914 0.166 0.000 2.289 240 V HA 0.333 4.453 4.120 -0.001 0.000 0.272 240 V C -0.143 176.047 176.094 0.160 0.000 1.026 240 V CA -0.660 61.711 62.300 0.118 0.000 0.807 240 V CB -0.172 31.640 31.823 -0.018 0.000 1.044 240 V HN 0.946 nan 8.190 nan 0.000 0.443 241 N N 3.608 122.490 118.700 0.304 0.000 1.424 241 N HA -0.277 4.462 4.740 -0.001 0.000 0.147 241 N C 1.133 176.700 175.510 0.095 0.000 0.709 241 N CA 2.126 55.289 53.050 0.189 0.000 1.052 241 N CB -0.682 37.879 38.487 0.124 0.000 1.281 241 N HN 0.873 nan 8.380 nan 0.000 0.478 242 D N 1.409 121.817 120.400 0.013 0.000 2.349 242 D HA 0.056 4.695 4.640 -0.001 0.000 0.224 242 D C 0.512 176.774 176.300 -0.064 0.000 1.029 242 D CA 0.411 54.407 54.000 -0.007 0.000 0.879 242 D CB 0.013 40.798 40.800 -0.025 0.000 0.906 242 D HN 0.492 nan 8.370 nan 0.000 0.528 243 I N 1.308 121.794 120.570 -0.140 0.000 2.336 243 I HA 0.335 4.504 4.170 -0.001 0.000 0.292 243 I C 0.250 176.342 176.117 -0.041 0.000 0.991 243 I CA -0.950 60.191 61.300 -0.265 0.000 1.227 243 I CB 1.797 39.413 38.000 -0.639 0.000 1.366 243 I HN -0.105 nan 8.210 nan 0.000 0.466 244 A N 6.829 129.663 122.820 0.023 0.000 2.328 244 A HA 0.672 4.992 4.320 -0.001 0.000 0.284 244 A C -0.434 177.245 177.584 0.158 0.000 1.160 244 A CA -0.322 51.789 52.037 0.122 0.000 0.818 244 A CB 0.638 19.702 19.000 0.106 0.000 1.087 244 A HN 0.490 nan 8.150 nan 0.000 0.504 245 V N 3.426 123.458 119.914 0.197 0.000 2.588 245 V HA 0.682 4.801 4.120 -0.001 0.000 0.304 245 V C -0.824 175.462 176.094 0.321 0.000 1.042 245 V CA -0.338 62.082 62.300 0.200 0.000 0.877 245 V CB 1.109 32.993 31.823 0.102 0.000 0.996 245 V HN 0.915 nan 8.190 nan 0.000 0.425 246 F N 1.775 121.773 119.950 0.081 0.000 2.613 246 F HA 1.008 5.534 4.527 -0.001 0.000 0.310 246 F C 0.006 175.857 175.800 0.084 0.000 1.085 246 F CA -0.605 57.443 58.000 0.080 0.000 0.945 246 F CB 1.680 40.722 39.000 0.070 0.000 1.298 246 F HN 1.121 nan 8.300 nan 0.000 0.455 247 G N 1.912 110.707 108.800 -0.007 0.000 2.662 247 G HA2 0.155 4.114 3.960 -0.001 0.000 0.686 247 G HA3 0.155 4.114 3.960 -0.001 0.000 0.686 247 G C -3.452 171.482 174.900 0.057 0.000 1.271 247 G CA -0.753 44.287 45.100 -0.100 0.000 0.816 247 G HN 0.705 nan 8.290 nan 0.000 0.608 248 P HA 0.471 nan 4.420 nan 0.000 0.276 248 P C -0.423 176.842 177.300 -0.059 0.000 1.244 248 P CA -0.597 62.495 63.100 -0.014 0.000 0.801 248 P CB 1.477 33.188 31.700 0.017 0.000 1.006 249 L N 3.919 125.065 121.223 -0.129 0.000 2.259 249 L HA 0.323 4.662 4.340 -0.001 0.000 0.288 249 L C -1.005 175.684 176.870 -0.301 0.000 1.051 249 L CA -1.088 53.614 54.840 -0.230 0.000 0.824 249 L CB -0.957 40.984 42.059 -0.197 0.000 1.206 249 L HN 0.252 nan 8.230 nan 0.000 0.429 250 Y N 5.431 125.350 120.300 -0.635 0.000 2.336 250 Y HA 0.580 5.129 4.550 -0.001 0.000 0.335 250 Y C -0.877 174.765 175.900 -0.430 0.000 1.046 250 Y CA -0.590 57.170 58.100 -0.565 0.000 1.198 250 Y CB 1.051 38.981 38.460 -0.883 0.000 1.182 250 Y HN 0.368 nan 8.280 nan 0.000 0.502 251 V N 9.328 128.691 119.914 -0.918 0.000 2.409 251 V HA 0.328 4.447 4.120 -0.001 0.000 0.290 251 V C -2.343 173.222 176.094 -0.881 0.000 1.017 251 V CA -2.271 59.596 62.300 -0.722 0.000 0.841 251 V CB 1.367 33.017 31.823 -0.289 0.000 1.003 251 V HN 0.748 nan 8.190 nan 0.000 0.426 252 P HA 0.115 nan 4.420 nan 0.000 0.260 252 P C 1.133 178.302 177.300 -0.219 0.000 1.172 252 P CA 1.715 64.522 63.100 -0.488 0.000 0.760 252 P CB 0.486 32.061 31.700 -0.208 0.000 0.773 253 G N 2.756 111.493 108.800 -0.105 0.000 2.184 253 G HA2 -0.343 3.617 3.960 -0.001 0.000 0.264 253 G HA3 -0.343 3.617 3.960 -0.001 0.000 0.264 253 G C 0.943 175.808 174.900 -0.059 0.000 0.975 253 G CA 0.844 45.914 45.100 -0.050 0.000 0.642 253 G HN 0.614 nan 8.290 nan 0.000 0.536 254 K N -0.175 120.163 120.400 -0.102 0.000 2.412 254 K HA 0.224 4.543 4.320 -0.001 0.000 0.201 254 K C 1.437 177.995 176.600 -0.071 0.000 1.275 254 K CA 1.269 57.508 56.287 -0.081 0.000 0.910 254 K CB 0.376 32.823 32.500 -0.089 0.000 1.346 254 K HN 0.553 nan 8.250 nan 0.000 0.490 255 T N -1.645 112.847 114.554 -0.104 0.000 2.937 255 T HA 0.623 4.972 4.350 -0.001 0.000 0.283 255 T C 0.637 175.357 174.700 0.033 0.000 1.012 255 T CA -0.708 61.360 62.100 -0.052 0.000 0.997 255 T CB 1.535 70.351 68.868 -0.088 0.000 1.136 255 T HN 0.175 nan 8.240 nan 0.000 0.551 256 G N -1.002 107.825 108.800 0.045 0.000 2.599 256 G HA2 0.477 4.437 3.960 -0.001 0.000 0.264 256 G HA3 0.477 4.437 3.960 -0.001 0.000 0.264 256 G C 0.424 175.421 174.900 0.162 0.000 1.200 256 G CA -0.302 44.845 45.100 0.079 0.000 0.896 256 G HN 1.298 nan 8.290 nan 0.000 0.536 257 C N -1.085 118.289 119.300 0.123 0.000 2.451 257 C HA 0.557 5.017 4.460 -0.001 0.000 0.391 257 C C 1.542 176.578 174.990 0.076 0.000 1.286 257 C CA -0.998 58.063 59.018 0.071 0.000 1.935 257 C CB 0.344 28.019 27.740 -0.108 0.000 2.188 257 C HN 0.732 nan 8.230 nan 0.000 0.523 258 Y N 0.394 120.704 120.300 0.016 0.000 2.298 258 Y HA -0.074 4.475 4.550 -0.000 0.000 0.287 258 Y C 2.354 178.261 175.900 0.012 0.000 1.164 258 Y CA 2.533 60.658 58.100 0.042 0.000 1.229 258 Y CB -0.027 38.481 38.460 0.081 0.000 0.977 258 Y HN 0.851 nan 8.280 nan 0.000 0.538 259 E N -1.962 118.299 120.200 0.100 0.000 2.472 259 E HA 0.021 4.370 4.350 -0.001 0.000 0.196 259 E C 1.993 178.594 176.600 0.001 0.000 1.033 259 E CA 0.293 56.726 56.400 0.055 0.000 0.886 259 E CB -0.352 29.390 29.700 0.071 0.000 0.944 259 E HN 0.418 nan 8.360 nan 0.000 0.492 260 C N 0.865 120.159 119.300 -0.009 0.000 2.413 260 C HA -0.083 4.376 4.460 -0.001 0.000 0.276 260 C C 0.765 175.739 174.990 -0.026 0.000 1.236 260 C CA 0.711 59.723 59.018 -0.010 0.000 1.735 260 C CB -0.312 27.426 27.740 -0.003 0.000 2.031 260 C HN 0.313 nan 8.230 nan 0.000 0.474 261 Q N 0.652 120.420 119.800 -0.055 0.000 2.626 261 Q HA 0.500 4.839 4.340 -0.001 0.000 0.239 261 Q C -0.365 175.595 176.000 -0.067 0.000 1.101 261 Q CA 0.273 56.042 55.803 -0.055 0.000 0.918 261 Q CB 0.578 29.279 28.738 -0.062 0.000 1.151 261 Q HN 0.622 nan 8.270 nan 0.000 0.531 262 K N -0.592 119.785 120.400 -0.039 0.000 2.592 262 K HA 0.701 5.021 4.320 -0.001 0.000 0.265 262 K C -1.498 175.095 176.600 -0.011 0.000 1.006 262 K CA 0.091 56.361 56.287 -0.027 0.000 0.907 262 K CB 0.457 32.945 32.500 -0.020 0.000 1.309 262 K HN 0.418 nan 8.250 nan 0.000 0.452 271 E N 2.144 122.337 120.200 -0.012 0.000 2.170 271 E HA 0.245 4.595 4.350 -0.001 0.000 0.191 271 E C 0.330 176.930 176.600 -0.000 0.000 0.981 271 E CA 0.927 57.324 56.400 -0.004 0.000 0.830 271 E CB -0.335 29.363 29.700 -0.003 0.000 0.775 271 E HN 0.596 nan 8.360 nan 0.000 0.470 272 K N 1.125 121.523 120.400 -0.003 0.000 2.383 272 K HA 0.280 4.600 4.320 -0.001 0.000 0.286 272 K C 0.577 177.183 176.600 0.010 0.000 1.051 272 K CA 0.098 56.387 56.287 0.002 0.000 0.974 272 K CB 1.417 33.914 32.500 -0.004 0.000 0.968 272 K HN 0.151 nan 8.250 nan 0.000 0.475 273 E N 2.140 122.356 120.200 0.027 0.000 2.216 273 E HA -0.152 4.197 4.350 -0.001 0.000 0.192 273 E C 1.295 177.958 176.600 0.106 0.000 0.988 273 E CA 0.958 57.388 56.400 0.051 0.000 0.834 273 E CB 0.018 29.745 29.700 0.046 0.000 0.772 273 E HN 0.648 nan 8.360 nan 0.000 0.479 274 N N 0.785 119.544 118.700 0.099 0.000 2.309 274 N HA -0.166 4.573 4.740 -0.001 0.000 0.182 274 N C 1.908 177.396 175.510 -0.037 0.000 1.018 274 N CA 1.558 54.701 53.050 0.154 0.000 0.876 274 N CB -0.294 38.247 38.487 0.091 0.000 0.972 274 N HN 0.468 nan 8.380 nan 0.000 0.434 275 I N -1.928 118.601 120.570 -0.068 0.000 3.081 275 I HA 0.185 4.355 4.170 -0.001 0.000 0.274 275 I C 1.853 177.885 176.117 -0.142 0.000 1.178 275 I CA 0.594 61.807 61.300 -0.144 0.000 1.460 275 I CB -0.228 37.719 38.000 -0.088 0.000 1.137 275 I HN -0.220 nan 8.210 nan 0.000 0.443 276 D N 1.551 121.914 120.400 -0.062 0.000 2.149 276 D HA -0.339 4.300 4.640 -0.001 0.000 0.198 276 D C 2.183 178.469 176.300 -0.024 0.000 0.990 276 D CA 2.207 56.185 54.000 -0.037 0.000 0.839 276 D CB -0.179 40.620 40.800 -0.003 0.000 0.948 276 D HN 0.778 nan 8.370 nan 0.000 0.460 277 H N -0.573 118.484 119.070 -0.021 0.000 2.423 277 H HA 0.102 4.657 4.556 -0.001 0.000 0.297 277 H C 1.798 177.114 175.328 -0.019 0.000 1.075 277 H CA 1.378 57.414 56.048 -0.019 0.000 1.342 277 H CB -0.089 29.666 29.762 -0.013 0.000 1.395 277 H HN 0.040 nan 8.280 nan 0.000 0.530 278 K N 0.369 120.436 120.400 -0.555 0.000 2.062 278 K HA 0.001 4.320 4.320 -0.001 0.000 0.205 278 K C 2.205 178.715 176.600 -0.151 0.000 1.051 278 K CA 1.440 57.508 56.287 -0.365 0.000 0.941 278 K CB -0.022 32.251 32.500 -0.378 0.000 0.719 278 K HN 0.300 nan 8.250 nan 0.000 0.440 279 I N 1.912 122.401 120.570 -0.134 0.000 2.208 279 I HA -0.327 3.842 4.170 -0.001 0.000 0.245 279 I C 2.851 178.924 176.117 -0.072 0.000 1.097 279 I CA 1.898 63.144 61.300 -0.091 0.000 1.363 279 I CB -0.496 37.450 38.000 -0.090 0.000 1.051 279 I HN 0.207 nan 8.210 nan 0.000 0.413 280 K N 0.522 120.889 120.400 -0.055 0.000 2.103 280 K HA -0.102 4.218 4.320 -0.001 0.000 0.204 280 K C 1.956 178.547 176.600 -0.015 0.000 1.052 280 K CA 1.384 57.644 56.287 -0.044 0.000 0.945 280 K CB -1.099 31.387 32.500 -0.023 0.000 0.722 280 K HN 0.245 nan 8.250 nan 0.000 0.443 281 L N 0.549 121.778 121.223 0.011 0.000 2.005 281 L HA 0.030 4.370 4.340 -0.001 0.000 0.207 281 L C 2.412 179.293 176.870 0.018 0.000 1.072 281 L CA 1.571 56.427 54.840 0.027 0.000 0.744 281 L CB -0.278 41.813 42.059 0.053 0.000 0.895 281 L HN 0.429 nan 8.230 nan 0.000 0.433 282 I N 0.193 120.764 120.570 0.002 0.000 2.145 282 I HA -0.384 3.786 4.170 -0.001 0.000 0.244 282 I C 2.033 178.170 176.117 0.033 0.000 1.075 282 I CA 1.649 62.957 61.300 0.012 0.000 1.332 282 I CB -0.598 37.396 38.000 -0.010 0.000 1.033 282 I HN 0.415 nan 8.210 nan 0.000 0.410 283 N N 0.346 119.042 118.700 -0.006 0.000 2.244 283 N HA -0.133 4.607 4.740 -0.001 0.000 0.183 283 N C 2.014 177.551 175.510 0.046 0.000 1.016 283 N CA 1.620 54.664 53.050 -0.009 0.000 0.866 283 N CB -0.413 38.011 38.487 -0.105 0.000 0.980 283 N HN 0.433 nan 8.380 nan 0.000 0.430 284 S N 0.478 116.195 115.700 0.029 0.000 2.423 284 S HA -0.059 4.411 4.470 -0.001 0.000 0.231 284 S C 1.864 176.508 174.600 0.073 0.000 1.014 284 S CA 0.550 58.777 58.200 0.045 0.000 0.965 284 S CB -0.043 63.174 63.200 0.028 0.000 0.785 284 S HN 0.197 nan 8.310 nan 0.000 0.495 285 R N -0.421 120.125 120.500 0.076 0.000 2.299 285 R HA 0.265 4.604 4.340 -0.001 0.000 0.197 285 R C 0.123 176.476 176.300 0.089 0.000 0.971 285 R CA -0.273 55.866 56.100 0.065 0.000 1.030 285 R CB -0.266 30.063 30.300 0.048 0.000 0.932 285 R HN 0.483 nan 8.270 nan 0.000 0.477 286 F N 1.759 121.705 119.950 -0.006 0.000 2.608 286 F HA 0.205 4.731 4.527 -0.001 0.000 0.380 286 F C -0.163 175.643 175.800 0.011 0.000 1.083 286 F CA 0.613 58.611 58.000 -0.002 0.000 1.266 286 F CB 0.334 39.327 39.000 -0.011 0.000 1.076 286 F HN -0.152 nan 8.300 nan 0.000 0.574 287 K N 6.618 126.466 120.400 -0.919 0.000 2.507 287 K HA 0.596 4.916 4.320 -0.001 0.000 0.251 287 K C -3.112 172.835 176.600 -1.089 0.000 0.943 287 K CA -1.832 53.977 56.287 -0.797 0.000 0.794 287 K CB 0.650 32.957 32.500 -0.322 0.000 1.188 287 K HN 0.480 nan 8.250 nan 0.000 0.428 288 P HA 0.315 nan 4.420 nan 0.000 0.271 288 P C -0.058 177.162 177.300 -0.133 0.000 1.216 288 P CA -0.255 62.641 63.100 -0.340 0.000 0.776 288 P CB 1.328 33.151 31.700 0.206 0.000 0.881 289 A N 2.630 125.424 122.820 -0.043 0.000 3.051 289 A HA 0.155 4.474 4.320 -0.001 0.000 0.257 289 A C 0.579 178.148 177.584 -0.025 0.000 1.785 289 A CA 0.020 52.033 52.037 -0.040 0.000 1.420 289 A CB -1.444 17.536 19.000 -0.035 0.000 1.063 289 A HN 0.480 nan 8.150 nan 0.000 0.630 290 T N 1.067 115.598 114.554 -0.039 0.000 2.923 290 T HA 0.148 4.497 4.350 -0.001 0.000 0.309 290 T C -0.629 174.071 174.700 0.001 0.000 1.059 290 T CA 1.423 63.444 62.100 -0.132 0.000 1.133 290 T CB -0.170 68.648 68.868 -0.084 0.000 1.053 290 T HN 0.461 nan 8.240 nan 0.000 0.530 291 F N 2.105 121.891 119.950 -0.274 0.000 2.839 291 F HA 0.530 5.056 4.527 -0.001 0.000 0.344 291 F C 0.469 176.148 175.800 -0.202 0.000 1.242 291 F CA -1.578 56.313 58.000 -0.181 0.000 1.091 291 F CB 0.101 39.017 39.000 -0.139 0.000 1.374 291 F HN 0.605 nan 8.300 nan 0.000 0.553 292 A N 6.406 129.029 122.820 -0.328 0.000 1.903 292 A HA -0.112 4.208 4.320 -0.001 0.000 0.219 292 A C -0.915 176.380 177.584 -0.481 0.000 1.191 292 A CA 2.312 54.130 52.037 -0.365 0.000 0.638 292 A CB -1.752 17.096 19.000 -0.253 0.000 0.823 292 A HN 0.615 nan 8.150 nan 0.000 0.451 293 P HA -0.116 nan 4.420 nan 0.000 0.216 293 P C 1.636 178.739 177.300 -0.328 0.000 1.150 293 P CA 1.378 64.163 63.100 -0.525 0.000 0.843 293 P CB -0.156 31.160 31.700 -0.640 0.000 0.787 294 V N 0.074 119.820 119.914 -0.279 0.000 2.261 294 V HA -0.296 3.824 4.120 -0.001 0.000 0.246 294 V C 2.368 178.368 176.094 -0.158 0.000 1.047 294 V CA 2.411 64.635 62.300 -0.127 0.000 1.015 294 V CB -1.567 30.229 31.823 -0.046 0.000 0.642 294 V HN 0.160 nan 8.190 nan 0.000 0.446 295 N N 0.643 119.184 118.700 -0.265 0.000 2.060 295 N HA -0.237 4.502 4.740 -0.001 0.000 0.195 295 N C 1.552 176.931 175.510 -0.218 0.000 1.028 295 N CA 2.211 55.140 53.050 -0.201 0.000 0.861 295 N CB -0.214 38.124 38.487 -0.248 0.000 1.029 295 N HN 0.493 nan 8.380 nan 0.000 0.428 296 N N -0.508 117.982 118.700 -0.351 0.000 2.171 296 N HA -0.058 4.681 4.740 -0.001 0.000 0.184 296 N C 1.669 177.011 175.510 -0.279 0.000 1.021 296 N CA 0.819 53.577 53.050 -0.488 0.000 0.854 296 N CB -0.515 37.660 38.487 -0.519 0.000 0.994 296 N HN 0.080 nan 8.380 nan 0.000 0.426 297 V N 1.288 121.089 119.914 -0.190 0.000 2.343 297 V HA -0.208 3.911 4.120 -0.001 0.000 0.247 297 V C 2.297 178.309 176.094 -0.136 0.000 1.051 297 V CA 1.864 64.086 62.300 -0.130 0.000 1.036 297 V CB -0.974 30.811 31.823 -0.063 0.000 0.654 297 V HN 0.320 nan 8.190 nan 0.000 0.451 298 A N -0.072 122.704 122.820 -0.074 0.000 1.877 298 A HA -0.109 4.210 4.320 -0.001 0.000 0.216 298 A C 2.454 179.994 177.584 -0.073 0.000 1.186 298 A CA 2.100 54.129 52.037 -0.015 0.000 0.620 298 A CB -0.902 18.170 19.000 0.120 0.000 0.822 298 A HN 0.566 nan 8.150 nan 0.000 0.443 299 A N -0.068 122.712 122.820 -0.067 0.000 1.883 299 A HA 0.080 4.400 4.320 -0.001 0.000 0.217 299 A C 2.541 180.078 177.584 -0.079 0.000 1.186 299 A CA 2.497 54.509 52.037 -0.041 0.000 0.624 299 A CB -1.150 17.832 19.000 -0.030 0.000 0.822 299 A HN 1.110 nan 8.150 nan 0.000 0.444 300 A N -0.398 122.344 122.820 -0.130 0.000 1.877 300 A HA -0.044 4.275 4.320 -0.001 0.000 0.216 300 A C 2.187 179.653 177.584 -0.196 0.000 1.186 300 A CA 1.565 53.529 52.037 -0.122 0.000 0.620 300 A CB -0.666 18.263 19.000 -0.118 0.000 0.822 300 A HN 0.477 nan 8.150 nan 0.000 0.443 301 L N -0.939 120.058 121.223 -0.377 0.000 2.141 301 L HA -0.205 4.134 4.340 -0.001 0.000 0.209 301 L C 2.804 179.316 176.870 -0.596 0.000 1.094 301 L CA 1.152 55.588 54.840 -0.673 0.000 0.763 301 L CB -0.692 40.526 42.059 -1.401 0.000 0.908 301 L HN 0.682 nan 8.230 nan 0.000 0.437 302 C N 0.168 119.241 119.300 -0.380 0.000 2.432 302 C HA -0.156 4.303 4.460 -0.001 0.000 0.277 302 C C 3.138 178.145 174.990 0.027 0.000 1.249 302 C CA 0.923 59.938 59.018 -0.005 0.000 1.725 302 C CB -0.699 27.086 27.740 0.075 0.000 2.028 302 C HN 0.568 nan 8.230 nan 0.000 0.477 303 A N 0.537 123.354 122.820 -0.005 0.000 1.877 303 A HA 0.090 4.410 4.320 -0.001 0.000 0.216 303 A C 2.527 180.134 177.584 0.039 0.000 1.186 303 A CA 2.386 54.442 52.037 0.032 0.000 0.620 303 A CB -1.317 17.700 19.000 0.027 0.000 0.822 303 A HN 0.929 nan 8.150 nan 0.000 0.443 304 A N -0.057 122.762 122.820 -0.001 0.000 1.917 304 A HA -0.258 4.062 4.320 -0.001 0.000 0.219 304 A C 1.800 179.422 177.584 0.064 0.000 1.182 304 A CA 2.238 54.292 52.037 0.028 0.000 0.633 304 A CB -0.705 18.289 19.000 -0.011 0.000 0.819 304 A HN 0.461 nan 8.150 nan 0.000 0.448 305 D N -0.785 119.660 120.400 0.076 0.000 2.183 305 D HA -0.048 4.592 4.640 -0.001 0.000 0.203 305 D C 2.008 178.386 176.300 0.129 0.000 0.969 305 D CA 1.052 55.122 54.000 0.117 0.000 0.842 305 D CB -0.226 40.694 40.800 0.200 0.000 0.957 305 D HN 0.194 nan 8.370 nan 0.000 0.484 306 V N 0.782 120.772 119.914 0.127 0.000 2.343 306 V HA -0.212 3.907 4.120 -0.001 0.000 0.247 306 V C 2.422 178.622 176.094 0.177 0.000 1.051 306 V CA 1.132 63.530 62.300 0.162 0.000 1.036 306 V CB -0.290 31.614 31.823 0.136 0.000 0.654 306 V HN 0.211 nan 8.190 nan 0.000 0.451 307 I N -0.534 120.120 120.570 0.140 0.000 2.252 307 I HA -0.249 3.921 4.170 -0.001 0.000 0.245 307 I C 2.519 178.724 176.117 0.146 0.000 1.102 307 I CA 1.621 63.017 61.300 0.159 0.000 1.385 307 I CB -0.311 37.809 38.000 0.200 0.000 1.064 307 I HN 0.242 nan 8.210 nan 0.000 0.414 308 K N 0.030 120.460 120.400 0.051 0.000 2.097 308 K HA -0.190 4.129 4.320 -0.001 0.000 0.205 308 K C 2.054 178.570 176.600 -0.139 0.000 1.050 308 K CA 1.429 57.578 56.287 -0.230 0.000 0.938 308 K CB -0.268 32.032 32.500 -0.333 0.000 0.718 308 K HN 0.138 nan 8.250 nan 0.000 0.442 309 F N 1.622 121.502 119.950 -0.117 0.000 2.102 309 F HA -0.159 4.367 4.527 -0.001 0.000 0.298 309 F C 1.766 177.517 175.800 -0.081 0.000 1.105 309 F CA 1.399 59.341 58.000 -0.096 0.000 1.239 309 F CB -0.147 38.821 39.000 -0.055 0.000 0.991 309 F HN -0.111 nan 8.300 nan 0.000 0.474 310 I N -0.189 120.290 120.570 -0.151 0.000 2.353 310 I HA -0.136 4.034 4.170 -0.001 0.000 0.248 310 I C 2.646 178.636 176.117 -0.211 0.000 1.119 310 I CA 1.287 62.451 61.300 -0.226 0.000 1.417 310 I CB -1.077 36.913 38.000 -0.016 0.000 1.078 310 I HN 0.287 nan 8.210 nan 0.000 0.421 311 G N -0.273 108.457 108.800 -0.117 0.000 2.430 311 G HA2 -0.146 3.814 3.960 -0.001 0.000 0.216 311 G HA3 -0.146 3.814 3.960 -0.001 0.000 0.216 311 G C 1.011 175.859 174.900 -0.086 0.000 1.146 311 G CA 0.270 45.327 45.100 -0.071 0.000 0.793 311 G HN 0.222 nan 8.290 nan 0.000 0.537 312 K N -1.525 118.761 120.400 -0.190 0.000 3.446 312 K HA -0.247 4.072 4.320 -0.001 0.000 0.312 312 K C 0.991 177.474 176.600 -0.194 0.000 1.329 312 K CA 1.565 57.716 56.287 -0.226 0.000 0.935 312 K CB -2.468 29.909 32.500 -0.206 0.000 1.281 312 K HN 0.807 nan 8.250 nan 0.000 0.457 313 Y N -1.646 118.516 120.300 -0.231 0.000 2.462 313 Y HA 0.551 5.101 4.550 -0.001 0.000 0.261 313 Y C 0.652 176.407 175.900 -0.241 0.000 1.146 313 Y CA 0.021 57.979 58.100 -0.237 0.000 1.283 313 Y CB 0.708 39.006 38.460 -0.270 0.000 1.090 313 Y HN 0.021 nan 8.280 nan 0.000 0.526 314 S N 0.205 115.407 115.700 -0.830 0.000 2.537 314 S HA 0.529 4.999 4.470 -0.001 0.000 0.271 314 S C -1.099 173.250 174.600 -0.420 0.000 1.148 314 S CA -0.153 57.678 58.200 -0.615 0.000 0.868 314 S CB 1.039 63.662 63.200 -0.961 0.000 1.115 314 S HN 0.524 nan 8.310 nan 0.000 0.461 315 E N 2.851 122.924 120.200 -0.212 0.000 2.324 315 E HA 0.470 4.819 4.350 -0.001 0.000 0.271 315 E C -2.788 173.758 176.600 -0.090 0.000 1.028 315 E CA -1.491 54.838 56.400 -0.119 0.000 0.890 315 E CB -0.698 28.970 29.700 -0.053 0.000 1.004 315 E HN 0.483 nan 8.360 nan 0.000 0.431 316 P HA 0.004 nan 4.420 nan 0.000 0.267 316 P C 0.493 177.817 177.300 0.041 0.000 1.200 316 P CA -0.512 62.598 63.100 0.017 0.000 0.772 316 P CB 0.666 32.400 31.700 0.056 0.000 0.855 317 L N 2.051 123.339 121.223 0.108 0.000 2.217 317 L HA -0.085 4.255 4.340 -0.001 0.000 0.211 317 L C 1.743 178.618 176.870 0.008 0.000 1.107 317 L CA 1.822 56.725 54.840 0.104 0.000 0.783 317 L CB -1.534 40.670 42.059 0.242 0.000 0.919 317 L HN 0.371 nan 8.230 nan 0.000 0.442 318 S N -1.774 113.916 115.700 -0.016 0.000 2.614 318 S HA 0.164 4.634 4.470 -0.001 0.000 0.230 318 S C 0.526 175.059 174.600 -0.112 0.000 0.952 318 S CA -0.516 57.581 58.200 -0.171 0.000 0.949 318 S CB -0.433 62.604 63.200 -0.272 0.000 0.786 318 S HN 0.014 nan 8.310 nan 0.000 0.478 319 L N 3.575 124.756 121.223 -0.069 0.000 2.513 319 L HA 0.229 4.569 4.340 -0.001 0.000 0.272 319 L C 0.737 177.567 176.870 -0.068 0.000 1.187 319 L CA 0.658 55.456 54.840 -0.070 0.000 0.895 319 L CB -0.895 41.137 42.059 -0.045 0.000 1.147 319 L HN 0.343 nan 8.230 nan 0.000 0.483 320 N N 1.789 120.450 118.700 -0.065 0.000 2.753 320 N HA -0.233 4.506 4.740 -0.001 0.000 0.251 320 N C -0.312 175.159 175.510 -0.064 0.000 1.097 320 N CA 1.002 54.021 53.050 -0.052 0.000 0.786 320 N CB -0.691 37.773 38.487 -0.039 0.000 1.137 320 N HN 0.626 nan 8.380 nan 0.000 0.566 321 K N 0.025 120.372 120.400 -0.089 0.000 2.523 321 K HA 0.394 4.713 4.320 -0.001 0.000 0.257 321 K C -0.440 176.075 176.600 -0.142 0.000 0.932 321 K CA -0.595 55.628 56.287 -0.106 0.000 0.812 321 K CB 2.678 35.108 32.500 -0.117 0.000 1.326 321 K HN 0.039 nan 8.250 nan 0.000 0.433 322 R N 3.674 124.104 120.500 -0.116 0.000 2.255 322 R HA 0.437 4.777 4.340 -0.001 0.000 0.326 322 R C -0.979 175.261 176.300 -0.101 0.000 0.986 322 R CA -0.386 55.646 56.100 -0.113 0.000 0.847 322 R CB 0.517 30.779 30.300 -0.063 0.000 1.111 322 R HN 0.556 nan 8.270 nan 0.000 0.452 323 I N 3.429 123.878 120.570 -0.202 0.000 2.354 323 I HA 0.382 4.552 4.170 -0.001 0.000 0.292 323 I C 0.443 176.609 176.117 0.082 0.000 0.989 323 I CA -0.817 60.416 61.300 -0.113 0.000 1.188 323 I CB 2.144 39.919 38.000 -0.375 0.000 1.342 323 I HN 0.715 nan 8.210 nan 0.000 0.457 324 G N 7.368 116.311 108.800 0.238 0.000 2.417 324 G HA2 0.696 4.656 3.960 -0.001 0.000 0.320 324 G HA3 0.696 4.656 3.960 -0.001 0.000 0.320 324 G C -0.645 174.545 174.900 0.483 0.000 1.204 324 G CA -0.448 44.816 45.100 0.273 0.000 0.923 324 G HN 0.477 nan 8.290 nan 0.000 0.466 325 I N 2.197 122.980 120.570 0.355 0.000 2.339 325 I HA 0.279 4.449 4.170 -0.001 0.000 0.290 325 I C -0.069 176.269 176.117 0.369 0.000 0.994 325 I CA -0.784 60.770 61.300 0.424 0.000 1.191 325 I CB 1.557 39.726 38.000 0.283 0.000 1.343 325 I HN 0.353 nan 8.210 nan 0.000 0.458 326 W N 4.198 125.560 121.300 0.103 0.000 2.202 326 W HA 0.085 4.745 4.660 0.001 0.000 0.332 326 W C 1.173 177.744 176.519 0.087 0.000 1.263 326 W CA -0.320 57.079 57.345 0.090 0.000 1.223 326 W CB 1.487 30.993 29.460 0.077 0.000 1.128 326 W HN 0.631 nan 8.180 nan 0.000 0.573 327 S N -1.008 114.835 115.700 0.239 0.000 2.505 327 S HA -0.099 4.371 4.470 -0.001 0.000 0.216 327 S C 0.503 175.216 174.600 0.188 0.000 1.018 327 S CA 0.447 58.764 58.200 0.195 0.000 0.911 327 S CB -0.070 63.244 63.200 0.190 0.000 0.818 327 S HN 0.562 nan 8.310 nan 0.000 0.497 328 D N 0.406 120.927 120.400 0.202 0.000 2.395 328 D HA 0.283 4.922 4.640 -0.001 0.000 0.213 328 D C 0.250 176.649 176.300 0.166 0.000 1.110 328 D CA -0.236 53.858 54.000 0.156 0.000 0.835 328 D CB 0.073 40.941 40.800 0.113 0.000 0.965 328 D HN 0.525 nan 8.370 nan 0.000 0.505 329 E N -0.353 119.975 120.200 0.213 0.000 2.446 329 E HA 0.431 4.780 4.350 -0.001 0.000 0.276 329 E C -0.867 175.809 176.600 0.126 0.000 0.969 329 E CA -1.062 55.416 56.400 0.130 0.000 0.800 329 E CB 1.868 31.608 29.700 0.068 0.000 1.341 329 E HN -0.063 nan 8.360 nan 0.000 0.460 330 I N 2.041 122.648 120.570 0.062 0.000 2.293 330 I HA 0.166 4.335 4.170 -0.001 0.000 0.299 330 I C -0.312 175.808 176.117 0.005 0.000 1.153 330 I CA 0.463 61.794 61.300 0.053 0.000 1.302 330 I CB -0.082 37.938 38.000 0.033 0.000 1.460 330 I HN 0.224 nan 8.210 nan 0.000 0.552 331 K N 7.076 127.496 120.400 0.033 0.000 2.589 331 K HA 0.574 4.893 4.320 -0.001 0.000 0.253 331 K C -1.583 175.058 176.600 0.068 0.000 0.974 331 K CA -0.438 55.788 56.287 -0.100 0.000 0.835 331 K CB 1.427 33.637 32.500 -0.483 0.000 1.272 331 K HN 0.392 nan 8.250 nan 0.000 0.444 332 I N 2.877 123.474 120.570 0.045 0.000 2.509 332 I HA 0.384 4.553 4.170 -0.001 0.000 0.293 332 I C -0.798 175.372 176.117 0.088 0.000 1.020 332 I CA -1.007 60.394 61.300 0.169 0.000 1.088 332 I CB 1.946 40.043 38.000 0.161 0.000 1.267 332 I HN 0.663 nan 8.210 nan 0.000 0.430 333 H N 2.920 122.067 119.070 0.129 0.000 2.667 333 H HA 0.521 5.076 4.556 -0.001 0.000 0.353 333 H C -1.112 174.294 175.328 0.130 0.000 1.072 333 H CA -0.227 55.870 56.048 0.083 0.000 1.214 333 H CB 1.815 31.626 29.762 0.081 0.000 1.600 333 H HN 0.581 nan 8.280 nan 0.000 0.527 334 S N 2.987 118.765 115.700 0.130 0.000 2.537 334 S HA 0.332 4.802 4.470 -0.001 0.000 0.301 334 S C -0.767 173.916 174.600 0.139 0.000 1.092 334 S CA -0.898 57.361 58.200 0.099 0.000 1.048 334 S CB 1.766 64.966 63.200 -0.001 0.000 1.053 334 S HN 0.587 nan 8.310 nan 0.000 0.501 335 Q N 1.681 121.529 119.800 0.080 0.000 2.293 335 Q HA 0.318 4.657 4.340 -0.001 0.000 0.261 335 Q C -0.623 175.367 176.000 -0.016 0.000 0.960 335 Q CA -0.748 55.082 55.803 0.044 0.000 0.882 335 Q CB 1.064 29.807 28.738 0.008 0.000 1.275 335 Q HN 0.538 nan 8.270 nan 0.000 0.445 336 N N 2.720 121.409 118.700 -0.018 0.000 2.438 336 N HA 0.005 4.744 4.740 -0.001 0.000 0.267 336 N C -0.558 174.916 175.510 -0.060 0.000 1.222 336 N CA 0.722 53.751 53.050 -0.035 0.000 0.930 336 N CB 0.414 38.886 38.487 -0.024 0.000 1.083 336 N HN 0.592 nan 8.380 nan 0.000 0.476 337 M N 2.336 121.897 119.600 -0.066 0.000 2.911 337 M HA 0.268 4.748 4.480 -0.001 0.000 0.381 337 M C 0.707 176.983 176.300 -0.041 0.000 1.287 337 M CA -0.635 54.620 55.300 -0.075 0.000 0.858 337 M CB 0.713 33.249 32.600 -0.106 0.000 1.385 337 M HN 0.486 nan 8.290 nan 0.000 0.504 338 G N 1.200 109.981 108.800 -0.032 0.000 2.636 338 G HA2 0.253 4.213 3.960 -0.001 0.000 0.246 338 G HA3 0.253 4.213 3.960 -0.001 0.000 0.246 338 G C -0.152 174.744 174.900 -0.007 0.000 1.216 338 G CA -0.445 44.644 45.100 -0.019 0.000 0.854 338 G HN 0.566 nan 8.290 nan 0.000 0.572 339 R N -0.236 120.265 120.500 0.002 0.000 2.522 339 R HA 0.264 4.603 4.340 -0.001 0.000 0.284 339 R C 0.117 176.421 176.300 0.007 0.000 1.032 339 R CA 0.164 56.273 56.100 0.014 0.000 1.049 339 R CB 0.305 30.616 30.300 0.018 0.000 0.956 339 R HN 0.377 nan 8.270 nan 0.000 0.422 340 S N 5.150 120.855 115.700 0.009 0.000 2.437 340 S HA 0.381 4.850 4.470 -0.001 0.000 0.305 340 S C -1.561 173.044 174.600 0.009 0.000 1.109 340 S CA -1.770 56.433 58.200 0.004 0.000 1.099 340 S CB 1.612 64.812 63.200 0.000 0.000 1.004 340 S HN 0.700 nan 8.310 nan 0.000 0.475 341 P HA 0.027 nan 4.420 nan 0.000 0.229 341 P C 0.895 178.199 177.300 0.007 0.000 1.160 341 P CA 0.460 63.564 63.100 0.007 0.000 0.777 341 P CB 0.145 31.848 31.700 0.004 0.000 0.814 342 V N 0.055 119.972 119.914 0.005 0.000 3.499 342 V HA 0.047 4.166 4.120 -0.001 0.000 0.308 342 V C 1.222 177.320 176.094 0.006 0.000 1.319 342 V CA -0.235 62.067 62.300 0.004 0.000 1.194 342 V CB -1.103 30.722 31.823 0.002 0.000 1.072 342 V HN 0.189 nan 8.190 nan 0.000 0.426 343 C N 1.023 120.328 119.300 0.009 0.000 2.662 343 C HA 0.168 4.628 4.460 -0.001 0.000 0.420 343 C C 2.300 177.296 174.990 0.010 0.000 1.314 343 C CA 0.621 59.646 59.018 0.011 0.000 1.963 343 C CB 0.777 28.526 27.740 0.016 0.000 2.686 343 C HN 0.687 nan 8.230 nan 0.000 0.609 344 S N 3.048 118.754 115.700 0.010 0.000 2.575 344 S HA 0.042 4.512 4.470 -0.001 0.000 0.215 344 S C 0.785 175.390 174.600 0.008 0.000 0.966 344 S CA 0.715 58.920 58.200 0.008 0.000 0.911 344 S CB 0.024 63.229 63.200 0.008 0.000 0.780 344 S HN 0.726 nan 8.310 nan 0.000 0.514 345 V N 1.016 120.936 119.914 0.010 0.000 2.854 345 V HA 0.069 4.188 4.120 -0.001 0.000 0.236 345 V C 2.448 178.546 176.094 0.007 0.000 1.157 345 V CA 0.787 63.091 62.300 0.006 0.000 1.187 345 V CB 0.015 31.842 31.823 0.006 0.000 0.949 345 V HN 0.832 nan 8.190 nan 0.000 0.488 346 C N 0.278 119.588 119.300 0.016 0.000 2.906 346 C HA 0.438 4.897 4.460 -0.001 0.000 0.274 346 C C 2.588 177.601 174.990 0.038 0.000 1.257 346 C CA -0.266 58.774 59.018 0.037 0.000 1.695 346 C CB -1.028 26.755 27.740 0.072 0.000 1.958 346 C HN 0.470 nan 8.230 nan 0.000 0.619 347 G N 1.560 110.374 108.800 0.025 0.000 2.681 347 G HA2 -0.234 3.726 3.960 -0.001 0.000 0.220 347 G HA3 -0.234 3.726 3.960 -0.001 0.000 0.220 347 G C 1.380 176.291 174.900 0.018 0.000 1.210 347 G CA 2.505 47.617 45.100 0.019 0.000 0.783 347 G HN 1.742 nan 8.290 nan 0.000 0.609 348 N N -1.577 117.132 118.700 0.015 0.000 2.693 348 N HA 0.304 5.044 4.740 -0.001 0.000 0.250 348 N C 0.744 176.261 175.510 0.010 0.000 1.033 348 N CA 2.552 55.609 53.050 0.013 0.000 0.747 348 N CB -2.050 36.447 38.487 0.018 0.000 0.964 348 N HN 2.192 nan 8.380 nan 0.000 0.540 349 R N 0.000 120.505 120.500 0.009 0.000 2.786 349 R HA 0.000 4.339 4.340 -0.001 0.000 0.208 349 R CA 0.000 56.104 56.100 0.007 0.000 0.921 349 R CB 0.000 30.304 30.300 0.007 0.000 0.687 349 R HN 0.000 nan 8.270 nan 0.000 0.535