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 3h9j_1_B DATA FIRST_RESID 1 DATA SEQUENCE MDYILGRYVK IARYGSGGLV GGGGKEQYVE NLVLWENIIK TAYCFITPSS DATA SEQUENCE YTAALETANI PEKDFSNCFR FLKENFFIIP GEYNNXXXNN 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 QKVXXXXXXX XKENIDHKIK LINSRFKPAT FAPVNNVAAA DATA SEQUENCE LCAADVIKFI GKYSEPLSLN KRIGIWSDEI KIHSQNMGRS PVCSVCG 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 0.000 176.346 176.300 0.077 0.000 1.140 1 M CA 0.000 55.322 55.300 0.037 0.000 0.988 1 M CB 0.000 32.602 32.600 0.003 0.000 1.302 2 D N 0.440 120.817 120.400 -0.038 0.000 2.168 2 D HA 0.534 5.146 4.640 -0.046 0.000 0.246 2 D C -1.843 174.391 176.300 -0.109 0.000 1.050 2 D CA -0.019 54.010 54.000 0.048 0.000 0.857 2 D CB 1.232 42.053 40.800 0.036 0.000 1.169 2 D HN 0.240 nan 8.370 nan 0.000 0.453 3 Y N 1.951 122.385 120.300 0.224 0.000 2.485 3 Y HA 0.560 5.082 4.550 -0.047 0.000 0.345 3 Y C -0.382 175.625 175.900 0.178 0.000 0.998 3 Y CA -0.986 57.167 58.100 0.089 0.000 1.059 3 Y CB 1.715 40.098 38.460 -0.129 0.000 1.234 3 Y HN 0.241 nan 8.280 nan 0.000 0.461 4 I N 2.732 123.422 120.570 0.201 0.000 2.769 4 I HA 0.362 4.504 4.170 -0.046 0.000 0.298 4 I C -1.627 174.545 176.117 0.092 0.000 1.128 4 I CA -1.222 60.189 61.300 0.185 0.000 1.031 4 I CB 1.678 39.754 38.000 0.127 0.000 1.235 4 I HN 0.530 nan 8.210 nan 0.000 0.423 5 L N 6.333 127.616 121.223 0.099 0.000 2.360 5 L HA 0.440 4.753 4.340 -0.046 0.000 0.276 5 L C 0.623 177.434 176.870 -0.100 0.000 1.121 5 L CA 0.451 55.293 54.840 0.005 0.000 0.845 5 L CB 0.831 42.909 42.059 0.031 0.000 1.143 5 L HN 0.656 nan 8.230 nan 0.000 0.452 6 G N 4.436 113.084 108.800 -0.253 0.000 2.491 6 G HA2 0.074 4.007 3.960 -0.046 0.000 0.238 6 G HA3 0.074 4.007 3.960 -0.046 0.000 0.238 6 G C 0.695 175.210 174.900 -0.642 0.000 1.277 6 G CA -0.469 44.230 45.100 -0.668 0.000 0.851 6 G HN 0.741 nan 8.290 nan 0.000 0.573 7 R N 1.176 121.403 120.500 -0.455 0.000 2.193 7 R HA -0.061 4.251 4.340 -0.046 0.000 0.213 7 R C 1.758 177.977 176.300 -0.136 0.000 1.055 7 R CA 0.935 56.928 56.100 -0.179 0.000 0.995 7 R CB -0.229 30.068 30.300 -0.006 0.000 0.893 7 R HN 0.908 nan 8.270 nan 0.000 0.459 8 Y N 0.178 120.500 120.300 0.037 0.000 2.578 8 Y HA 0.114 4.637 4.550 -0.044 0.000 0.297 8 Y C 1.019 176.907 175.900 -0.020 0.000 1.176 8 Y CA -0.922 57.193 58.100 0.025 0.000 1.315 8 Y CB -0.884 37.605 38.460 0.049 0.000 1.031 8 Y HN -0.246 nan 8.280 nan 0.000 0.524 9 V N 0.799 120.557 119.914 -0.260 0.000 2.614 9 V HA 0.346 4.439 4.120 -0.046 0.000 0.291 9 V C -0.127 175.878 176.094 -0.148 0.000 1.049 9 V CA -1.060 61.087 62.300 -0.255 0.000 1.038 9 V CB 1.323 32.917 31.823 -0.382 0.000 0.980 9 V HN 0.358 nan 8.190 nan 0.000 0.481 10 K N 4.287 124.604 120.400 -0.137 0.000 2.435 10 K HA 0.812 5.104 4.320 -0.046 0.000 0.251 10 K C -1.587 174.989 176.600 -0.040 0.000 0.954 10 K CA -0.986 55.271 56.287 -0.049 0.000 0.820 10 K CB 2.249 34.745 32.500 -0.007 0.000 1.292 10 K HN 0.853 nan 8.250 nan 0.000 0.436 11 I N 1.840 122.432 120.570 0.035 0.000 2.644 11 I HA 0.466 4.608 4.170 -0.046 0.000 0.291 11 I C -1.415 174.830 176.117 0.213 0.000 1.180 11 I CA -0.490 60.886 61.300 0.126 0.000 1.040 11 I CB 2.228 40.269 38.000 0.068 0.000 1.255 11 I HN 0.741 nan 8.210 nan 0.000 0.422 12 A N 5.605 128.608 122.820 0.305 0.000 2.475 12 A HA 0.735 5.027 4.320 -0.046 0.000 0.301 12 A C -0.815 176.916 177.584 0.245 0.000 1.059 12 A CA -0.716 51.480 52.037 0.266 0.000 0.710 12 A CB 1.497 20.595 19.000 0.162 0.000 1.288 12 A HN 0.702 nan 8.150 nan 0.000 0.408 13 R N 0.599 121.184 120.500 0.141 0.000 2.421 13 R HA 0.313 4.625 4.340 -0.046 0.000 0.305 13 R C -1.505 174.773 176.300 -0.037 0.000 1.039 13 R CA 0.601 56.604 56.100 -0.162 0.000 1.003 13 R CB 0.223 30.491 30.300 -0.054 0.000 0.959 13 R HN 0.649 nan 8.270 nan 0.000 0.427 14 Y N 2.992 123.132 120.300 -0.266 0.000 2.362 14 Y HA 0.305 4.828 4.550 -0.045 0.000 0.326 14 Y C 0.657 176.546 175.900 -0.019 0.000 1.083 14 Y CA 0.480 58.525 58.100 -0.093 0.000 1.073 14 Y CB 1.333 39.787 38.460 -0.010 0.000 1.211 14 Y HN 0.841 nan 8.280 nan 0.000 0.433 15 G N 2.895 111.450 108.800 -0.408 0.000 2.646 15 G HA2 -0.472 3.460 3.960 -0.046 0.000 0.324 15 G HA3 -0.472 3.460 3.960 -0.046 0.000 0.324 15 G C 1.360 176.213 174.900 -0.078 0.000 1.195 15 G CA 1.230 46.167 45.100 -0.272 0.000 0.976 15 G HN 1.166 nan 8.290 nan 0.000 0.546 16 S N 0.394 116.140 115.700 0.076 0.000 2.345 16 S HA 0.281 4.723 4.470 -0.046 0.000 0.219 16 S C 1.913 176.433 174.600 -0.134 0.000 1.031 16 S CA 2.197 60.392 58.200 -0.008 0.000 0.984 16 S CB -0.565 62.658 63.200 0.039 0.000 0.874 16 S HN 1.884 nan 8.310 nan 0.000 0.451 17 G N -0.765 107.881 108.800 -0.256 0.000 2.477 17 G HA2 0.612 4.545 3.960 -0.046 0.000 0.197 17 G HA3 0.612 4.545 3.960 -0.046 0.000 0.197 17 G C 0.251 174.544 174.900 -1.013 0.000 1.860 17 G CA 0.289 45.086 45.100 -0.505 0.000 0.714 17 G HN 0.988 nan 8.290 nan 0.000 0.782 18 G N -1.260 106.843 108.800 -1.163 0.000 2.488 18 G HA2 0.496 4.428 3.960 -0.046 0.000 0.301 18 G HA3 0.496 4.428 3.960 -0.046 0.000 0.301 18 G C -1.928 172.817 174.900 -0.257 0.000 1.339 18 G CA -0.840 43.648 45.100 -1.019 0.000 0.803 18 G HN 0.540 nan 8.290 nan 0.000 0.482 19 L N 0.192 121.476 121.223 0.103 0.000 2.317 19 L HA 0.696 5.009 4.340 -0.046 0.000 0.281 19 L C -0.422 176.649 176.870 0.334 0.000 1.024 19 L CA -1.164 53.799 54.840 0.205 0.000 0.810 19 L CB 1.948 44.046 42.059 0.065 0.000 1.240 19 L HN 0.236 nan 8.230 nan 0.000 0.427 20 V N 2.018 122.109 119.914 0.295 0.000 2.378 20 V HA 0.895 4.988 4.120 -0.046 0.000 0.288 20 V C 0.461 176.555 176.094 0.001 0.000 1.016 20 V CA -0.266 62.144 62.300 0.184 0.000 0.840 20 V CB 0.780 32.811 31.823 0.345 0.000 0.994 20 V HN 1.043 nan 8.190 nan 0.000 0.431 21 G N 3.438 112.073 108.800 -0.276 0.000 2.555 21 G HA2 0.415 4.348 3.960 -0.046 0.000 0.686 21 G HA3 0.415 4.348 3.960 -0.046 0.000 0.686 21 G C -0.312 174.551 174.900 -0.061 0.000 1.275 21 G CA -0.372 44.495 45.100 -0.389 0.000 0.871 21 G HN 1.342 nan 8.290 nan 0.000 0.603 22 G N -0.830 107.978 108.800 0.013 0.000 2.617 22 G HA2 0.964 4.897 3.960 -0.046 0.000 0.306 22 G HA3 0.964 4.897 3.960 -0.046 0.000 0.306 22 G C 0.731 175.687 174.900 0.094 0.000 1.360 22 G CA 1.371 46.506 45.100 0.058 0.000 0.983 22 G HN 2.679 nan 8.290 nan 0.000 0.496 23 G N 0.868 109.715 108.800 0.079 0.000 2.488 23 G HA2 0.183 4.116 3.960 -0.046 0.000 0.237 23 G HA3 0.183 4.116 3.960 -0.046 0.000 0.237 23 G C 1.390 176.342 174.900 0.087 0.000 1.209 23 G CA 0.534 45.683 45.100 0.083 0.000 0.929 23 G HN 1.828 nan 8.290 nan 0.000 0.578 24 G N -0.072 108.781 108.800 0.089 0.000 2.470 24 G HA2 0.020 3.952 3.960 -0.046 0.000 0.220 24 G HA3 0.020 3.952 3.960 -0.046 0.000 0.220 24 G C 1.383 176.333 174.900 0.083 0.000 1.121 24 G CA 1.695 46.847 45.100 0.087 0.000 0.766 24 G HN 0.703 nan 8.290 nan 0.000 0.553 25 K N 0.451 120.916 120.400 0.109 0.000 2.374 25 K HA 0.102 4.395 4.320 -0.046 0.000 0.196 25 K C 0.562 177.323 176.600 0.268 0.000 1.023 25 K CA -0.306 56.072 56.287 0.152 0.000 1.103 25 K CB 0.490 33.083 32.500 0.154 0.000 0.848 25 K HN 0.431 nan 8.250 nan 0.000 0.528 26 E N 2.542 122.862 120.200 0.199 0.000 2.694 26 E HA -0.137 4.185 4.350 -0.046 0.000 0.250 26 E C -0.816 175.893 176.600 0.182 0.000 0.963 26 E CA 0.681 57.181 56.400 0.167 0.000 0.949 26 E CB 0.347 30.095 29.700 0.080 0.000 0.911 26 E HN 0.088 nan 8.360 nan 0.000 0.500 27 Q N 3.558 123.506 119.800 0.246 0.000 2.310 27 Q HA 0.141 4.454 4.340 -0.046 0.000 0.270 27 Q C -1.443 174.716 176.000 0.266 0.000 1.025 27 Q CA -0.881 55.085 55.803 0.272 0.000 0.772 27 Q CB 1.549 30.521 28.738 0.390 0.000 1.253 27 Q HN 0.576 nan 8.270 nan 0.000 0.450 28 Y N 2.759 123.100 120.300 0.069 0.000 2.496 28 Y HA 0.202 4.724 4.550 -0.046 0.000 0.334 28 Y C -0.780 175.165 175.900 0.076 0.000 1.080 28 Y CA -0.143 57.978 58.100 0.035 0.000 1.355 28 Y CB 0.569 39.035 38.460 0.010 0.000 1.193 28 Y HN 0.331 nan 8.280 nan 0.000 0.523 29 V N 7.423 127.151 119.914 -0.311 0.000 2.313 29 V HA 0.300 4.392 4.120 -0.046 0.000 0.278 29 V C 0.812 176.528 176.094 -0.630 0.000 1.017 29 V CA 0.347 62.458 62.300 -0.315 0.000 0.823 29 V CB 0.390 32.181 31.823 -0.052 0.000 1.010 29 V HN 0.965 nan 8.190 nan 0.000 0.443 30 E N 3.672 123.498 120.200 -0.622 0.000 2.047 30 E HA -0.171 4.151 4.350 -0.046 0.000 0.191 30 E C 1.164 177.618 176.600 -0.243 0.000 0.987 30 E CA 1.133 57.228 56.400 -0.509 0.000 0.799 30 E CB -0.269 29.285 29.700 -0.243 0.000 0.752 30 E HN 0.762 nan 8.360 nan 0.000 0.449 31 N N 0.813 119.425 118.700 -0.148 0.000 2.416 31 N HA 0.082 4.794 4.740 -0.046 0.000 0.271 31 N C 0.930 176.433 175.510 -0.013 0.000 1.245 31 N CA -0.256 52.755 53.050 -0.065 0.000 0.940 31 N CB 0.485 38.946 38.487 -0.044 0.000 1.175 31 N HN 0.250 nan 8.380 nan 0.000 0.483 32 L N 6.314 127.538 121.223 0.003 0.000 2.083 32 L HA -0.139 4.173 4.340 -0.046 0.000 0.209 32 L C 2.397 179.360 176.870 0.155 0.000 1.083 32 L CA 1.634 56.531 54.840 0.094 0.000 0.752 32 L CB -0.613 41.474 42.059 0.046 0.000 0.899 32 L HN 0.590 nan 8.230 nan 0.000 0.433 33 V N -0.992 118.965 119.914 0.071 0.000 2.343 33 V HA -0.244 3.849 4.120 -0.046 0.000 0.247 33 V C 2.458 178.570 176.094 0.029 0.000 1.051 33 V CA 2.590 64.917 62.300 0.046 0.000 1.036 33 V CB -0.806 31.029 31.823 0.020 0.000 0.654 33 V HN 0.477 nan 8.190 nan 0.000 0.451 34 L N -1.568 119.665 121.223 0.017 0.000 2.156 34 L HA -0.045 4.268 4.340 -0.046 0.000 0.208 34 L C 2.215 179.066 176.870 -0.031 0.000 1.095 34 L CA 2.078 56.899 54.840 -0.032 0.000 0.770 34 L CB -0.539 41.481 42.059 -0.065 0.000 0.914 34 L HN 0.683 nan 8.230 nan 0.000 0.439 35 W N 0.989 122.201 121.300 -0.146 0.000 2.354 35 W HA -0.186 4.445 4.660 -0.047 0.000 0.315 35 W C 2.331 178.795 176.519 -0.092 0.000 1.206 35 W CA 2.118 59.380 57.345 -0.138 0.000 1.290 35 W CB -0.183 29.209 29.460 -0.114 0.000 1.152 35 W HN 0.204 nan 8.180 nan 0.000 0.489 36 E N -0.133 120.030 120.200 -0.061 0.000 2.118 36 E HA -0.256 4.067 4.350 -0.046 0.000 0.195 36 E C 1.849 178.317 176.600 -0.221 0.000 0.992 36 E CA 1.494 57.754 56.400 -0.235 0.000 0.804 36 E CB -0.385 29.294 29.700 -0.035 0.000 0.741 36 E HN 0.251 nan 8.360 nan 0.000 0.458 37 N N 0.558 119.181 118.700 -0.128 0.000 2.223 37 N HA -0.111 4.601 4.740 -0.046 0.000 0.185 37 N C 1.752 177.192 175.510 -0.117 0.000 1.016 37 N CA 0.792 53.789 53.050 -0.089 0.000 0.863 37 N CB -0.099 38.361 38.487 -0.044 0.000 0.983 37 N HN 0.191 nan 8.380 nan 0.000 0.429 38 I N 1.145 121.595 120.570 -0.199 0.000 2.179 38 I HA -0.204 3.938 4.170 -0.046 0.000 0.242 38 I C 2.297 178.309 176.117 -0.175 0.000 1.088 38 I CA 0.834 62.015 61.300 -0.197 0.000 1.357 38 I CB -0.214 37.614 38.000 -0.287 0.000 1.051 38 I HN 0.136 nan 8.210 nan 0.000 0.409 39 I N 0.675 121.048 120.570 -0.328 0.000 2.394 39 I HA -0.274 3.868 4.170 -0.046 0.000 0.251 39 I C 2.292 178.336 176.117 -0.121 0.000 1.136 39 I CA 1.707 62.838 61.300 -0.281 0.000 1.425 39 I CB -0.244 37.451 38.000 -0.508 0.000 1.079 39 I HN 0.202 nan 8.210 nan 0.000 0.425 40 K N 0.517 120.845 120.400 -0.120 0.000 2.097 40 K HA -0.105 4.187 4.320 -0.046 0.000 0.206 40 K C 1.993 178.655 176.600 0.103 0.000 1.049 40 K CA 2.077 58.348 56.287 -0.027 0.000 0.933 40 K CB -0.178 32.300 32.500 -0.036 0.000 0.717 40 K HN 0.404 nan 8.250 nan 0.000 0.442 41 T N 0.850 115.465 114.554 0.101 0.000 2.770 41 T HA -0.076 4.247 4.350 -0.046 0.000 0.263 41 T C 1.992 176.853 174.700 0.267 0.000 1.039 41 T CA 1.197 63.410 62.100 0.189 0.000 1.142 41 T CB -0.202 68.679 68.868 0.023 0.000 0.868 41 T HN 0.287 nan 8.240 nan 0.000 0.435 42 A N 0.644 123.575 122.820 0.185 0.000 1.940 42 A HA -0.140 4.152 4.320 -0.046 0.000 0.219 42 A C 2.080 179.799 177.584 0.225 0.000 1.176 42 A CA 1.568 53.731 52.037 0.210 0.000 0.631 42 A CB -1.089 17.962 19.000 0.086 0.000 0.814 42 A HN 0.592 nan 8.150 nan 0.000 0.446 43 Y N 0.196 120.519 120.300 0.037 0.000 2.333 43 Y HA -0.241 4.281 4.550 -0.047 0.000 0.290 43 Y C 2.210 178.100 175.900 -0.017 0.000 1.144 43 Y CA 1.384 59.484 58.100 -0.000 0.000 1.228 43 Y CB -0.456 37.984 38.460 -0.033 0.000 0.985 43 Y HN 0.395 nan 8.280 nan 0.000 0.542 44 C N -0.321 118.985 119.300 0.009 0.000 2.539 44 C HA 0.046 4.478 4.460 -0.046 0.000 0.271 44 C C 1.577 176.306 174.990 -0.435 0.000 1.412 44 C CA 0.293 59.169 59.018 -0.236 0.000 1.729 44 C CB -2.025 25.549 27.740 -0.277 0.000 1.739 44 C HN 0.484 nan 8.230 nan 0.000 0.570 45 F N -0.741 119.219 119.950 0.016 0.000 2.746 45 F HA 0.357 4.856 4.527 -0.046 0.000 0.320 45 F C 1.780 177.571 175.800 -0.016 0.000 1.097 45 F CA -0.379 57.642 58.000 0.035 0.000 1.195 45 F CB -0.466 38.578 39.000 0.072 0.000 1.056 45 F HN 0.080 nan 8.300 nan 0.000 0.562 46 I N -0.422 120.172 120.570 0.039 0.000 2.151 46 I HA -0.234 3.908 4.170 -0.046 0.000 0.243 46 I C 0.903 177.013 176.117 -0.011 0.000 1.080 46 I CA 1.400 62.684 61.300 -0.028 0.000 1.339 46 I CB -0.404 37.503 38.000 -0.155 0.000 1.039 46 I HN -0.060 nan 8.210 nan 0.000 0.409 47 T N 2.594 117.126 114.554 -0.036 0.000 2.795 47 T HA 0.269 4.591 4.350 -0.046 0.000 0.282 47 T C -2.324 172.408 174.700 0.053 0.000 0.980 47 T CA -1.358 60.738 62.100 -0.008 0.000 1.012 47 T CB 1.450 70.285 68.868 -0.054 0.000 0.936 47 T HN -0.050 nan 8.240 nan 0.000 0.457 48 P HA 0.109 nan 4.420 nan 0.000 0.261 48 P C -0.789 176.606 177.300 0.158 0.000 1.173 48 P CA 0.130 63.329 63.100 0.165 0.000 0.760 48 P CB 0.507 32.276 31.700 0.115 0.000 0.783 49 S N 1.596 117.472 115.700 0.293 0.000 2.537 49 S HA 0.499 4.941 4.470 -0.046 0.000 0.270 49 S C -0.434 174.441 174.600 0.458 0.000 1.142 49 S CA -0.581 57.745 58.200 0.211 0.000 0.870 49 S CB 1.038 64.176 63.200 -0.104 0.000 1.112 49 S HN 0.479 nan 8.310 nan 0.000 0.466 50 S N 3.305 119.194 115.700 0.315 0.000 2.603 50 S HA 0.301 4.743 4.470 -0.046 0.000 0.268 50 S C 0.989 175.860 174.600 0.453 0.000 1.317 50 S CA -0.236 58.205 58.200 0.402 0.000 1.012 50 S CB 0.268 63.610 63.200 0.237 0.000 0.926 50 S HN 0.894 nan 8.310 nan 0.000 0.539 51 Y N 2.548 123.062 120.300 0.357 0.000 2.040 51 Y HA -0.289 4.233 4.550 -0.046 0.000 0.275 51 Y C 2.804 178.761 175.900 0.094 0.000 1.171 51 Y CA 3.107 61.301 58.100 0.156 0.000 1.123 51 Y CB -1.192 37.180 38.460 -0.146 0.000 0.963 51 Y HN 0.929 nan 8.280 nan 0.000 0.493 52 T N -1.284 113.432 114.554 0.270 0.000 2.777 52 T HA -0.158 4.164 4.350 -0.046 0.000 0.266 52 T C 2.067 176.722 174.700 -0.075 0.000 1.040 52 T CA 1.222 63.377 62.100 0.093 0.000 1.141 52 T CB -1.162 67.771 68.868 0.109 0.000 0.868 52 T HN 0.437 nan 8.240 nan 0.000 0.444 53 A N 2.085 124.888 122.820 -0.027 0.000 1.908 53 A HA 0.230 4.522 4.320 -0.046 0.000 0.218 53 A C 2.797 180.272 177.584 -0.181 0.000 1.181 53 A CA 1.996 53.986 52.037 -0.079 0.000 0.627 53 A CB -1.375 17.608 19.000 -0.028 0.000 0.818 53 A HN 0.721 nan 8.150 nan 0.000 0.445 54 A N -0.713 121.972 122.820 -0.225 0.000 1.969 54 A HA 0.034 4.327 4.320 -0.046 0.000 0.218 54 A C 2.084 179.335 177.584 -0.555 0.000 1.169 54 A CA 1.595 53.429 52.037 -0.339 0.000 0.635 54 A CB -0.543 18.207 19.000 -0.415 0.000 0.810 54 A HN 0.686 nan 8.150 nan 0.000 0.445 55 L N 0.244 120.909 121.223 -0.929 0.000 2.042 55 L HA -0.103 4.209 4.340 -0.046 0.000 0.210 55 L C 2.516 179.031 176.870 -0.593 0.000 1.076 55 L CA 2.988 57.068 54.840 -1.266 0.000 0.749 55 L CB -0.997 40.477 42.059 -0.974 0.000 0.893 55 L HN 0.499 nan 8.230 nan 0.000 0.432 56 E N -1.800 118.183 120.200 -0.361 0.000 2.347 56 E HA -0.096 4.227 4.350 -0.046 0.000 0.196 56 E C 1.960 178.453 176.600 -0.178 0.000 1.008 56 E CA 1.340 57.610 56.400 -0.217 0.000 0.852 56 E CB -1.226 28.386 29.700 -0.146 0.000 0.783 56 E HN 0.670 nan 8.360 nan 0.000 0.505 57 T N -0.040 114.392 114.554 -0.204 0.000 2.976 57 T HA 0.420 4.743 4.350 -0.046 0.000 0.257 57 T C 1.336 175.975 174.700 -0.101 0.000 1.051 57 T CA 0.514 62.533 62.100 -0.136 0.000 1.141 57 T CB 0.107 68.889 68.868 -0.143 0.000 0.881 57 T HN 0.603 nan 8.240 nan 0.000 0.461 58 A N 1.452 124.186 122.820 -0.143 0.000 2.388 58 A HA 0.578 4.870 4.320 -0.046 0.000 0.257 58 A C 0.711 178.253 177.584 -0.070 0.000 1.095 58 A CA -0.012 51.992 52.037 -0.057 0.000 0.791 58 A CB -0.310 18.713 19.000 0.039 0.000 1.029 58 A HN 0.491 nan 8.150 nan 0.000 0.489 59 N N 1.616 120.298 118.700 -0.029 0.000 3.209 59 N HA 0.502 5.215 4.740 -0.046 0.000 0.309 59 N C -0.311 175.190 175.510 -0.015 0.000 1.384 59 N CA 0.331 53.361 53.050 -0.032 0.000 1.173 59 N CB -0.613 37.855 38.487 -0.032 0.000 1.460 59 N HN 0.911 nan 8.380 nan 0.000 0.534 60 I N -4.196 116.371 120.570 -0.005 0.000 2.894 60 I HA 0.712 4.855 4.170 -0.046 0.000 0.302 60 I C -2.956 173.176 176.117 0.026 0.000 1.188 60 I CA -2.601 58.715 61.300 0.028 0.000 1.014 60 I CB 2.026 40.073 38.000 0.079 0.000 1.242 60 I HN -0.158 nan 8.210 nan 0.000 0.430 61 P HA 0.123 nan 4.420 nan 0.000 0.269 61 P C 0.462 177.805 177.300 0.073 0.000 1.209 61 P CA -0.184 62.935 63.100 0.033 0.000 0.776 61 P CB 0.732 32.451 31.700 0.031 0.000 0.876 62 E N 2.444 122.676 120.200 0.053 0.000 2.171 62 E HA -0.266 4.056 4.350 -0.046 0.000 0.197 62 E C 1.899 178.595 176.600 0.161 0.000 0.997 62 E CA 2.096 58.553 56.400 0.095 0.000 0.810 62 E CB -0.012 29.721 29.700 0.055 0.000 0.738 62 E HN 0.484 nan 8.360 nan 0.000 0.467 63 K N 0.836 121.303 120.400 0.112 0.000 2.103 63 K HA -0.140 4.153 4.320 -0.046 0.000 0.204 63 K C 1.726 178.393 176.600 0.111 0.000 1.052 63 K CA 1.743 58.092 56.287 0.103 0.000 0.945 63 K CB -0.726 31.813 32.500 0.066 0.000 0.722 63 K HN 0.133 nan 8.250 nan 0.000 0.443 64 D N -0.825 119.640 120.400 0.108 0.000 2.149 64 D HA 0.014 4.627 4.640 -0.046 0.000 0.201 64 D C 1.584 177.958 176.300 0.124 0.000 0.972 64 D CA 0.889 54.944 54.000 0.091 0.000 0.835 64 D CB -0.189 40.653 40.800 0.070 0.000 0.966 64 D HN 0.442 nan 8.370 nan 0.000 0.476 65 F N 0.804 120.771 119.950 0.029 0.000 2.146 65 F HA -0.149 4.351 4.527 -0.045 0.000 0.298 65 F C 2.417 178.274 175.800 0.095 0.000 1.096 65 F CA 1.065 59.083 58.000 0.030 0.000 1.275 65 F CB -0.218 38.758 39.000 -0.040 0.000 1.008 65 F HN -0.124 nan 8.300 nan 0.000 0.480 66 S N 0.344 116.184 115.700 0.234 0.000 2.368 66 S HA -0.214 4.228 4.470 -0.046 0.000 0.225 66 S C 2.021 176.710 174.600 0.148 0.000 1.030 66 S CA 1.711 60.055 58.200 0.240 0.000 0.999 66 S CB -0.554 62.797 63.200 0.252 0.000 0.844 66 S HN 0.488 nan 8.310 nan 0.000 0.459 67 N N 0.759 119.517 118.700 0.097 0.000 2.120 67 N HA -0.071 4.642 4.740 -0.046 0.000 0.188 67 N C 1.930 177.473 175.510 0.054 0.000 1.024 67 N CA 1.573 54.665 53.050 0.069 0.000 0.852 67 N CB -0.938 37.576 38.487 0.045 0.000 1.003 67 N HN 0.461 nan 8.380 nan 0.000 0.424 68 C N 0.028 119.323 119.300 -0.008 0.000 2.457 68 C HA 0.019 4.451 4.460 -0.046 0.000 0.278 68 C C 2.522 177.490 174.990 -0.037 0.000 1.309 68 C CA -0.326 58.670 59.018 -0.036 0.000 1.735 68 C CB -1.392 26.288 27.740 -0.099 0.000 1.992 68 C HN 0.362 nan 8.230 nan 0.000 0.493 69 F N 2.471 122.226 119.950 -0.325 0.000 2.134 69 F HA -0.128 4.372 4.527 -0.045 0.000 0.299 69 F C 2.642 178.316 175.800 -0.210 0.000 1.097 69 F CA 2.422 60.199 58.000 -0.372 0.000 1.264 69 F CB -0.410 38.290 39.000 -0.499 0.000 1.001 69 F HN 0.130 nan 8.300 nan 0.000 0.479 70 R N 0.245 120.778 120.500 0.054 0.000 2.075 70 R HA -0.170 4.142 4.340 -0.046 0.000 0.232 70 R C 2.127 178.343 176.300 -0.140 0.000 1.126 70 R CA 1.663 57.744 56.100 -0.032 0.000 0.963 70 R CB -2.342 27.995 30.300 0.062 0.000 0.858 70 R HN 0.562 nan 8.270 nan 0.000 0.435 71 F N 1.344 121.186 119.950 -0.180 0.000 2.065 71 F HA -0.156 4.343 4.527 -0.046 0.000 0.298 71 F C 2.087 177.729 175.800 -0.264 0.000 1.112 71 F CA 2.099 59.989 58.000 -0.184 0.000 1.212 71 F CB -0.199 38.744 39.000 -0.095 0.000 0.975 71 F HN 0.135 nan 8.300 nan 0.000 0.476 72 L N 0.226 121.377 121.223 -0.120 0.000 2.056 72 L HA -0.208 4.104 4.340 -0.046 0.000 0.207 72 L C 2.586 179.159 176.870 -0.495 0.000 1.078 72 L CA 1.786 56.491 54.840 -0.225 0.000 0.749 72 L CB -0.788 41.190 42.059 -0.134 0.000 0.901 72 L HN 0.145 nan 8.230 nan 0.000 0.433 73 K N 0.546 120.576 120.400 -0.617 0.000 2.057 73 K HA -0.192 4.100 4.320 -0.046 0.000 0.206 73 K C 1.936 178.183 176.600 -0.589 0.000 1.050 73 K CA 1.460 57.394 56.287 -0.589 0.000 0.935 73 K CB 0.070 32.158 32.500 -0.686 0.000 0.715 73 K HN 0.285 nan 8.250 nan 0.000 0.439 74 E N 0.169 119.983 120.200 -0.643 0.000 2.150 74 E HA -0.092 4.231 4.350 -0.046 0.000 0.193 74 E C 1.416 177.269 176.600 -1.245 0.000 0.985 74 E CA 0.755 56.683 56.400 -0.785 0.000 0.814 74 E CB 0.106 29.499 29.700 -0.512 0.000 0.752 74 E HN 0.313 nan 8.360 nan 0.000 0.466 75 N N 0.078 118.073 118.700 -1.175 0.000 2.461 75 N HA -0.032 4.680 4.740 -0.046 0.000 0.188 75 N C -0.448 174.418 175.510 -1.072 0.000 1.134 75 N CA 0.329 52.586 53.050 -1.321 0.000 0.878 75 N CB 0.270 37.627 38.487 -1.882 0.000 0.972 75 N HN 0.078 nan 8.380 nan 0.000 0.456 76 F N -1.424 118.249 119.950 -0.462 0.000 3.084 76 F HA -0.249 4.250 4.527 -0.047 0.000 0.286 76 F C 0.774 176.618 175.800 0.073 0.000 0.855 76 F CA -0.110 57.788 58.000 -0.170 0.000 1.091 76 F CB -2.743 36.202 39.000 -0.093 0.000 1.177 76 F HN 0.010 nan 8.300 nan 0.000 0.542 77 F N 0.282 120.237 119.950 0.008 0.000 2.206 77 F HA 0.142 4.640 4.527 -0.048 0.000 0.298 77 F C 1.722 177.461 175.800 -0.101 0.000 1.090 77 F CA 0.551 58.538 58.000 -0.022 0.000 1.323 77 F CB -0.378 38.571 39.000 -0.084 0.000 1.028 77 F HN 0.127 nan 8.300 nan 0.000 0.492 78 I N -0.118 120.451 120.570 -0.002 0.000 2.441 78 I HA 0.566 4.708 4.170 -0.046 0.000 0.295 78 I C -0.447 175.667 176.117 -0.005 0.000 0.994 78 I CA -1.153 60.075 61.300 -0.120 0.000 1.144 78 I CB 1.919 39.627 38.000 -0.486 0.000 1.314 78 I HN -0.024 nan 8.210 nan 0.000 0.445 79 I N 2.297 122.916 120.570 0.082 0.000 2.892 79 I HA 0.733 4.876 4.170 -0.046 0.000 0.306 79 I C -2.760 173.316 176.117 -0.069 0.000 1.078 79 I CA -2.848 58.503 61.300 0.084 0.000 1.032 79 I CB 1.914 40.009 38.000 0.158 0.000 1.229 79 I HN 0.271 nan 8.210 nan 0.000 0.435 80 P HA 0.018 nan 4.420 nan 0.000 0.264 80 P C 0.820 177.883 177.300 -0.395 0.000 1.179 80 P CA 0.455 63.124 63.100 -0.719 0.000 0.763 80 P CB 0.710 31.778 31.700 -1.053 0.000 0.806 81 G N 2.154 110.802 108.800 -0.253 0.000 2.422 81 G HA2 -0.278 3.655 3.960 -0.046 0.000 0.218 81 G HA3 -0.278 3.655 3.960 -0.046 0.000 0.218 81 G C 1.565 176.475 174.900 0.017 0.000 1.140 81 G CA 0.924 45.992 45.100 -0.053 0.000 0.775 81 G HN 0.577 nan 8.290 nan 0.000 0.545 82 E N 0.371 120.575 120.200 0.008 0.000 2.265 82 E HA -0.118 4.204 4.350 -0.046 0.000 0.196 82 E C 1.987 178.736 176.600 0.248 0.000 0.996 82 E CA 0.888 57.357 56.400 0.115 0.000 0.832 82 E CB -0.732 29.034 29.700 0.110 0.000 0.756 82 E HN 0.552 nan 8.360 nan 0.000 0.491 83 Y N 0.562 120.854 120.300 -0.014 0.000 2.574 83 Y HA -0.001 4.521 4.550 -0.046 0.000 0.294 83 Y C 2.202 178.124 175.900 0.037 0.000 1.142 83 Y CA 0.736 58.829 58.100 -0.012 0.000 1.314 83 Y CB -0.645 37.807 38.460 -0.013 0.000 0.991 83 Y HN 0.392 nan 8.280 nan 0.000 0.555 84 N N 0.651 119.479 118.700 0.213 0.000 2.333 84 N HA -0.081 4.631 4.740 -0.046 0.000 0.178 84 N C 0.928 176.541 175.510 0.171 0.000 1.018 84 N CA 0.963 54.118 53.050 0.175 0.000 0.882 84 N CB -0.300 38.264 38.487 0.130 0.000 0.984 84 N HN 0.391 nan 8.380 nan 0.000 0.434 90 N N 1.282 119.897 118.700 -0.143 0.000 2.441 90 N HA 0.017 4.729 4.740 -0.046 0.000 0.251 90 N C 1.152 176.495 175.510 -0.280 0.000 1.242 90 N CA 0.143 53.075 53.050 -0.197 0.000 0.898 90 N CB 1.090 39.431 38.487 -0.244 0.000 1.100 90 N HN 0.626 nan 8.380 nan 0.000 0.443 91 R N 2.575 122.868 120.500 -0.345 0.000 2.113 91 R HA -0.210 4.103 4.340 -0.046 0.000 0.244 91 R C 0.557 176.507 176.300 -0.583 0.000 1.142 91 R CA 1.985 57.764 56.100 -0.536 0.000 0.953 91 R CB -0.191 29.614 30.300 -0.825 0.000 0.860 91 R HN 0.707 nan 8.270 nan 0.000 0.438 92 Y N -0.451 119.703 120.300 -0.243 0.000 2.524 92 Y HA 0.351 4.872 4.550 -0.049 0.000 0.266 92 Y C 2.290 177.824 175.900 -0.610 0.000 1.180 92 Y CA 0.336 58.280 58.100 -0.259 0.000 1.244 92 Y CB -0.122 38.324 38.460 -0.022 0.000 1.125 92 Y HN 0.247 nan 8.280 nan 0.000 0.524 93 S N 1.438 116.765 115.700 -0.623 0.000 2.402 93 S HA -0.288 4.154 4.470 -0.046 0.000 0.233 93 S C 2.396 176.839 174.600 -0.262 0.000 1.030 93 S CA 2.145 59.941 58.200 -0.674 0.000 1.003 93 S CB -0.576 62.410 63.200 -0.356 0.000 0.813 93 S HN 0.510 nan 8.310 nan 0.000 0.477 94 R N 1.656 122.065 120.500 -0.150 0.000 2.080 94 R HA -0.076 4.236 4.340 -0.046 0.000 0.236 94 R C 1.969 178.263 176.300 -0.010 0.000 1.137 94 R CA 1.876 57.947 56.100 -0.048 0.000 0.943 94 R CB -1.751 28.522 30.300 -0.044 0.000 0.846 94 R HN 0.684 nan 8.270 nan 0.000 0.431 95 N N -0.229 118.466 118.700 -0.008 0.000 2.520 95 N HA -0.049 4.663 4.740 -0.046 0.000 0.185 95 N C 1.295 176.695 175.510 -0.183 0.000 1.068 95 N CA 0.949 53.923 53.050 -0.126 0.000 0.911 95 N CB -0.226 38.208 38.487 -0.087 0.000 0.961 95 N HN 0.403 nan 8.380 nan 0.000 0.446 96 F N 1.337 121.197 119.950 -0.150 0.000 2.186 96 F HA 0.011 4.509 4.527 -0.048 0.000 0.299 96 F C 2.197 177.963 175.800 -0.057 0.000 1.090 96 F CA 0.356 58.332 58.000 -0.040 0.000 1.307 96 F CB -0.768 38.274 39.000 0.071 0.000 1.019 96 F HN -0.003 nan 8.300 nan 0.000 0.489 97 L N -1.139 120.183 121.223 0.165 0.000 2.093 97 L HA -0.228 4.085 4.340 -0.046 0.000 0.208 97 L C 2.462 179.264 176.870 -0.113 0.000 1.085 97 L CA 1.626 56.551 54.840 0.141 0.000 0.755 97 L CB -1.123 41.082 42.059 0.243 0.000 0.904 97 L HN 0.190 nan 8.230 nan 0.000 0.435 98 H N 0.199 119.130 119.070 -0.232 0.000 2.267 98 H HA -0.239 4.293 4.556 -0.041 0.000 0.297 98 H C 2.201 177.408 175.328 -0.201 0.000 1.080 98 H CA 2.263 58.157 56.048 -0.258 0.000 1.278 98 H CB -0.279 29.289 29.762 -0.323 0.000 1.365 98 H HN 0.176 nan 8.280 nan 0.000 0.489 99 Y N 0.836 120.945 120.300 -0.318 0.000 2.207 99 Y HA -0.199 4.324 4.550 -0.046 0.000 0.287 99 Y C 2.806 178.498 175.900 -0.346 0.000 1.156 99 Y CA 1.362 59.133 58.100 -0.547 0.000 1.182 99 Y CB -0.975 37.138 38.460 -0.578 0.000 0.979 99 Y HN 0.401 nan 8.280 nan 0.000 0.521 100 Q N -0.126 119.617 119.800 -0.095 0.000 2.084 100 Q HA -0.186 4.127 4.340 -0.046 0.000 0.202 100 Q C 2.475 178.407 176.000 -0.113 0.000 0.978 100 Q CA 2.060 57.862 55.803 -0.002 0.000 0.844 100 Q CB -0.407 28.468 28.738 0.227 0.000 0.898 100 Q HN 0.592 nan 8.270 nan 0.000 0.426 101 S N -0.478 114.924 115.700 -0.497 0.000 2.440 101 S HA -0.167 4.276 4.470 -0.046 0.000 0.238 101 S C 1.194 175.497 174.600 -0.494 0.000 1.010 101 S CA 0.892 58.650 58.200 -0.738 0.000 0.972 101 S CB -0.244 62.294 63.200 -1.103 0.000 0.774 101 S HN 0.421 nan 8.310 nan 0.000 0.501 102 Y N 1.407 121.536 120.300 -0.285 0.000 2.485 102 Y HA 0.442 4.963 4.550 -0.049 0.000 0.260 102 Y C 1.717 177.178 175.900 -0.732 0.000 1.173 102 Y CA -0.231 57.709 58.100 -0.267 0.000 1.252 102 Y CB 0.196 38.626 38.460 -0.050 0.000 1.123 102 Y HN 0.385 nan 8.280 nan 0.000 0.524 103 G N 0.491 108.800 108.800 -0.818 0.000 2.160 103 G HA2 -0.146 3.786 3.960 -0.046 0.000 0.244 103 G HA3 -0.146 3.786 3.960 -0.046 0.000 0.244 103 G C 0.099 174.751 174.900 -0.412 0.000 1.022 103 G CA 0.097 44.504 45.100 -1.155 0.000 0.741 103 G HN 0.606 nan 8.290 nan 0.000 0.508 104 A N -0.571 122.099 122.820 -0.249 0.000 2.311 104 A HA 0.755 5.047 4.320 -0.046 0.000 0.334 104 A C 0.267 177.559 177.584 -0.488 0.000 1.139 104 A CA -0.325 51.556 52.037 -0.259 0.000 0.830 104 A CB 0.868 19.726 19.000 -0.236 0.000 1.234 104 A HN 0.605 nan 8.150 nan 0.000 0.483 105 N N 1.426 119.638 118.700 -0.812 0.000 2.401 105 N HA 0.246 4.958 4.740 -0.046 0.000 0.255 105 N C -1.984 173.108 175.510 -0.697 0.000 1.110 105 N CA -2.043 50.294 53.050 -1.189 0.000 0.949 105 N CB 1.036 38.870 38.487 -1.088 0.000 1.110 105 N HN 0.150 nan 8.380 nan 0.000 0.490 106 P HA -0.156 nan 4.420 nan 0.000 0.215 106 P C 1.421 178.234 177.300 -0.811 0.000 1.153 106 P CA 0.763 63.420 63.100 -0.738 0.000 0.853 106 P CB 0.352 31.372 31.700 -1.133 0.000 0.788 107 V N -0.681 118.836 119.914 -0.662 0.000 2.332 107 V HA -0.243 3.849 4.120 -0.046 0.000 0.248 107 V C 2.453 178.374 176.094 -0.289 0.000 1.055 107 V CA 1.715 63.799 62.300 -0.359 0.000 1.038 107 V CB -1.176 30.534 31.823 -0.188 0.000 0.651 107 V HN 0.083 nan 8.190 nan 0.000 0.450 108 L N -0.906 120.118 121.223 -0.331 0.000 2.072 108 L HA -0.107 4.205 4.340 -0.046 0.000 0.205 108 L C 2.432 179.120 176.870 -0.303 0.000 1.079 108 L CA 0.899 55.577 54.840 -0.270 0.000 0.752 108 L CB -0.458 41.449 42.059 -0.253 0.000 0.906 108 L HN 0.173 nan 8.230 nan 0.000 0.436 109 V N -0.513 119.142 119.914 -0.431 0.000 2.295 109 V HA -0.328 3.764 4.120 -0.046 0.000 0.246 109 V C 2.475 178.298 176.094 -0.453 0.000 1.049 109 V CA 1.844 63.827 62.300 -0.528 0.000 1.024 109 V CB -0.453 30.771 31.823 -0.998 0.000 0.648 109 V HN 0.434 nan 8.190 nan 0.000 0.447 110 Q N 0.375 119.930 119.800 -0.408 0.000 2.096 110 Q HA -0.248 4.064 4.340 -0.046 0.000 0.204 110 Q C 1.835 177.720 176.000 -0.191 0.000 0.982 110 Q CA 2.414 58.071 55.803 -0.242 0.000 0.850 110 Q CB -0.602 28.104 28.738 -0.053 0.000 0.901 110 Q HN 0.760 nan 8.270 nan 0.000 0.422 111 D N -0.741 119.561 120.400 -0.163 0.000 2.104 111 D HA -0.164 4.448 4.640 -0.046 0.000 0.194 111 D C 1.525 177.755 176.300 -0.117 0.000 0.994 111 D CA 1.439 55.370 54.000 -0.115 0.000 0.830 111 D CB 0.116 40.854 40.800 -0.103 0.000 0.959 111 D HN 0.196 nan 8.370 nan 0.000 0.452 112 K N -0.253 120.058 120.400 -0.147 0.000 2.063 112 K HA -0.144 4.149 4.320 -0.046 0.000 0.208 112 K C 2.262 178.796 176.600 -0.110 0.000 1.048 112 K CA 0.929 57.138 56.287 -0.131 0.000 0.928 112 K CB -0.189 32.217 32.500 -0.157 0.000 0.713 112 K HN 0.282 nan 8.250 nan 0.000 0.442 113 L N 1.130 122.273 121.223 -0.133 0.000 2.056 113 L HA -0.163 4.149 4.340 -0.046 0.000 0.207 113 L C 2.638 179.461 176.870 -0.080 0.000 1.078 113 L CA 1.083 55.862 54.840 -0.102 0.000 0.749 113 L CB -0.460 41.519 42.059 -0.133 0.000 0.901 113 L HN 0.137 nan 8.230 nan 0.000 0.433 114 K N 0.993 121.335 120.400 -0.096 0.000 2.152 114 K HA -0.170 4.122 4.320 -0.046 0.000 0.206 114 K C 1.095 177.679 176.600 -0.027 0.000 1.048 114 K CA 1.603 57.856 56.287 -0.056 0.000 0.933 114 K CB -0.142 32.329 32.500 -0.049 0.000 0.721 114 K HN 0.429 nan 8.250 nan 0.000 0.447 115 N N -0.274 118.405 118.700 -0.035 0.000 2.270 115 N HA 0.088 4.801 4.740 -0.046 0.000 0.198 115 N C -0.465 175.040 175.510 -0.007 0.000 1.117 115 N CA -0.328 52.711 53.050 -0.020 0.000 0.845 115 N CB 0.810 39.279 38.487 -0.030 0.000 0.980 115 N HN 0.122 nan 8.380 nan 0.000 0.486 116 A N 0.768 123.587 122.820 -0.002 0.000 2.295 116 A HA 0.500 4.792 4.320 -0.046 0.000 0.318 116 A C -0.281 177.330 177.584 0.045 0.000 1.134 116 A CA -0.451 51.600 52.037 0.022 0.000 0.827 116 A CB 0.865 19.879 19.000 0.023 0.000 1.136 116 A HN 0.075 nan 8.150 nan 0.000 0.493 117 K N 0.935 121.378 120.400 0.071 0.000 2.358 117 K HA 0.566 4.858 4.320 -0.046 0.000 0.260 117 K C -1.561 175.111 176.600 0.120 0.000 0.956 117 K CA -0.483 55.856 56.287 0.086 0.000 0.834 117 K CB 2.134 34.689 32.500 0.092 0.000 1.102 117 K HN 0.385 nan 8.250 nan 0.000 0.431 118 V N 3.314 123.291 119.914 0.106 0.000 2.448 118 V HA 0.271 4.364 4.120 -0.046 0.000 0.295 118 V C -0.214 175.938 176.094 0.096 0.000 1.025 118 V CA -1.023 61.354 62.300 0.128 0.000 0.859 118 V CB 1.868 33.756 31.823 0.108 0.000 0.988 118 V HN 0.457 nan 8.190 nan 0.000 0.431 119 V N 5.929 125.911 119.914 0.115 0.000 2.432 119 V HA 0.382 4.474 4.120 -0.046 0.000 0.275 119 V C 0.015 176.089 176.094 -0.033 0.000 1.043 119 V CA -0.358 61.921 62.300 -0.035 0.000 0.925 119 V CB 1.519 33.168 31.823 -0.290 0.000 0.985 119 V HN 0.584 nan 8.190 nan 0.000 0.466 120 I N 6.525 127.060 120.570 -0.059 0.000 2.347 120 I HA 0.227 4.369 4.170 -0.046 0.000 0.283 120 I C -0.212 175.852 176.117 -0.088 0.000 1.058 120 I CA -0.488 60.790 61.300 -0.037 0.000 1.202 120 I CB 1.124 39.118 38.000 -0.009 0.000 1.386 120 I HN 0.389 nan 8.210 nan 0.000 0.475 121 L N 6.795 127.953 121.223 -0.108 0.000 2.358 121 L HA 0.625 4.937 4.340 -0.046 0.000 0.274 121 L C 0.403 177.231 176.870 -0.071 0.000 1.136 121 L CA 0.186 54.939 54.840 -0.145 0.000 0.970 121 L CB -0.128 41.803 42.059 -0.214 0.000 1.314 121 L HN 0.787 nan 8.230 nan 0.000 0.427 122 G N 3.018 111.789 108.800 -0.048 0.000 3.306 122 G HA2 -0.116 3.816 3.960 -0.046 0.000 0.672 122 G HA3 -0.116 3.816 3.960 -0.046 0.000 0.672 122 G C -0.219 174.688 174.900 0.012 0.000 1.212 122 G CA -0.470 44.623 45.100 -0.011 0.000 1.150 122 G HN 0.520 nan 8.290 nan 0.000 0.509 123 C N 3.194 122.517 119.300 0.037 0.000 2.470 123 C HA 0.642 5.075 4.460 -0.046 0.000 0.311 123 C C 1.911 176.957 174.990 0.093 0.000 1.387 123 C CA 0.156 59.209 59.018 0.059 0.000 1.783 123 C CB -0.895 26.895 27.740 0.083 0.000 2.416 123 C HN 1.107 nan 8.230 nan 0.000 0.558 124 G N 0.842 109.692 108.800 0.084 0.000 2.928 124 G HA2 0.419 4.351 3.960 -0.046 0.000 0.163 124 G HA3 0.419 4.351 3.960 -0.046 0.000 0.163 124 G C 1.343 176.283 174.900 0.066 0.000 1.573 124 G CA 0.610 45.773 45.100 0.105 0.000 1.084 124 G HN 0.375 nan 8.290 nan 0.000 0.569 125 G N -0.183 108.677 108.800 0.099 0.000 2.491 125 G HA2 -0.185 3.748 3.960 -0.046 0.000 0.218 125 G HA3 -0.185 3.748 3.960 -0.046 0.000 0.218 125 G C 1.629 176.597 174.900 0.113 0.000 1.180 125 G CA 1.162 46.325 45.100 0.105 0.000 0.774 125 G HN 0.324 nan 8.290 nan 0.000 0.562 126 I N 1.638 122.271 120.570 0.105 0.000 2.202 126 I HA -0.054 4.088 4.170 -0.046 0.000 0.242 126 I C 3.128 179.287 176.117 0.070 0.000 1.091 126 I CA 1.358 62.708 61.300 0.083 0.000 1.368 126 I CB -1.652 36.383 38.000 0.059 0.000 1.058 126 I HN 0.249 nan 8.210 nan 0.000 0.410 127 G N 1.492 110.319 108.800 0.045 0.000 2.491 127 G HA2 -0.309 3.624 3.960 -0.046 0.000 0.218 127 G HA3 -0.309 3.624 3.960 -0.046 0.000 0.218 127 G C 1.518 176.416 174.900 -0.004 0.000 1.180 127 G CA 0.882 45.995 45.100 0.022 0.000 0.774 127 G HN 0.395 nan 8.290 nan 0.000 0.562 128 N N -0.145 118.528 118.700 -0.044 0.000 2.011 128 N HA -0.177 4.535 4.740 -0.046 0.000 0.199 128 N C 1.944 177.386 175.510 -0.114 0.000 1.047 128 N CA 1.610 54.567 53.050 -0.155 0.000 0.863 128 N CB -0.445 37.882 38.487 -0.266 0.000 1.056 128 N HN 0.422 nan 8.380 nan 0.000 0.427 129 H N 0.311 119.327 119.070 -0.089 0.000 2.353 129 H HA -0.041 4.501 4.556 -0.024 0.000 0.300 129 H C 2.327 177.630 175.328 -0.042 0.000 1.090 129 H CA 0.982 56.990 56.048 -0.065 0.000 1.327 129 H CB -0.064 29.665 29.762 -0.055 0.000 1.383 129 H HN 0.039 nan 8.280 nan 0.000 0.508 130 V N 1.187 121.154 119.914 0.089 0.000 2.295 130 V HA -0.268 3.824 4.120 -0.046 0.000 0.246 130 V C 2.804 178.914 176.094 0.027 0.000 1.049 130 V CA 2.052 64.381 62.300 0.049 0.000 1.024 130 V CB -0.627 31.224 31.823 0.047 0.000 0.648 130 V HN 0.550 nan 8.190 nan 0.000 0.447 131 S N -0.659 115.047 115.700 0.010 0.000 2.382 131 S HA -0.168 4.275 4.470 -0.046 0.000 0.228 131 S C 2.004 176.600 174.600 -0.006 0.000 1.027 131 S CA 1.714 59.917 58.200 0.004 0.000 0.991 131 S CB -0.427 62.769 63.200 -0.007 0.000 0.823 131 S HN 0.319 nan 8.310 nan 0.000 0.469 132 V N 1.638 121.530 119.914 -0.036 0.000 2.453 132 V HA 0.010 4.102 4.120 -0.046 0.000 0.247 132 V C 2.211 178.298 176.094 -0.012 0.000 1.048 132 V CA 1.442 63.716 62.300 -0.044 0.000 1.049 132 V CB -0.541 31.219 31.823 -0.106 0.000 0.672 132 V HN 0.598 nan 8.190 nan 0.000 0.457 133 I N -0.344 120.225 120.570 -0.003 0.000 2.163 133 I HA -0.286 3.856 4.170 -0.046 0.000 0.243 133 I C 2.369 178.510 176.117 0.041 0.000 1.085 133 I CA 1.845 63.155 61.300 0.018 0.000 1.347 133 I CB -0.409 37.602 38.000 0.019 0.000 1.044 133 I HN 0.271 nan 8.210 nan 0.000 0.408 134 L N 0.514 121.762 121.223 0.041 0.000 2.017 134 L HA -0.217 4.095 4.340 -0.046 0.000 0.208 134 L C 2.918 179.825 176.870 0.062 0.000 1.073 134 L CA 1.439 56.311 54.840 0.054 0.000 0.745 134 L CB -0.844 41.245 42.059 0.051 0.000 0.894 134 L HN 0.270 nan 8.230 nan 0.000 0.432 135 A N 0.373 123.225 122.820 0.054 0.000 1.877 135 A HA -0.227 4.066 4.320 -0.046 0.000 0.216 135 A C 2.355 180.004 177.584 0.109 0.000 1.186 135 A CA 2.426 54.503 52.037 0.066 0.000 0.620 135 A CB -1.022 18.003 19.000 0.042 0.000 0.822 135 A HN 0.528 nan 8.150 nan 0.000 0.443 136 T N -3.871 110.742 114.554 0.097 0.000 3.118 136 T HA 0.084 4.406 4.350 -0.046 0.000 0.260 136 T C 1.608 176.452 174.700 0.240 0.000 1.139 136 T CA 1.326 63.505 62.100 0.132 0.000 1.085 136 T CB -0.005 68.897 68.868 0.057 0.000 0.934 136 T HN 0.196 nan 8.240 nan 0.000 0.518 137 S N 0.422 116.238 115.700 0.193 0.000 2.503 137 S HA 0.443 4.885 4.470 -0.046 0.000 0.217 137 S C 1.576 176.188 174.600 0.020 0.000 0.999 137 S CA 0.400 58.714 58.200 0.189 0.000 0.914 137 S CB -0.031 63.245 63.200 0.127 0.000 0.782 137 S HN 0.968 nan 8.310 nan 0.000 0.520 138 G N 1.507 110.341 108.800 0.058 0.000 2.151 138 G HA2 -0.150 3.782 3.960 -0.046 0.000 0.156 138 G HA3 -0.150 3.782 3.960 -0.046 0.000 0.156 138 G C -0.074 174.779 174.900 -0.078 0.000 1.017 138 G CA -0.691 44.346 45.100 -0.106 0.000 0.686 138 G HN 0.338 nan 8.290 nan 0.000 0.503 139 I N 1.820 122.388 120.570 -0.005 0.000 2.662 139 I HA 0.123 4.266 4.170 -0.046 0.000 0.285 139 I C 2.013 178.143 176.117 0.022 0.000 1.161 139 I CA 1.330 62.635 61.300 0.009 0.000 1.415 139 I CB 0.390 38.413 38.000 0.037 0.000 1.385 139 I HN 0.178 nan 8.210 nan 0.000 0.552 140 G N 6.114 114.922 108.800 0.013 0.000 2.421 140 G HA2 -0.185 3.747 3.960 -0.046 0.000 0.216 140 G HA3 -0.185 3.747 3.960 -0.046 0.000 0.216 140 G C 0.616 175.537 174.900 0.034 0.000 1.171 140 G CA 0.274 45.388 45.100 0.024 0.000 0.775 140 G HN 0.691 nan 8.290 nan 0.000 0.543 141 E N -0.525 119.696 120.200 0.036 0.000 2.199 141 E HA 0.557 4.879 4.350 -0.046 0.000 0.265 141 E C -1.230 175.396 176.600 0.043 0.000 0.882 141 E CA -0.660 55.763 56.400 0.039 0.000 0.759 141 E CB 1.264 30.988 29.700 0.039 0.000 1.148 141 E HN 0.096 nan 8.360 nan 0.000 0.412 142 I N 5.895 126.487 120.570 0.037 0.000 2.418 142 I HA 0.340 4.482 4.170 -0.046 0.000 0.287 142 I C -0.613 175.516 176.117 0.021 0.000 1.008 142 I CA -0.818 60.503 61.300 0.034 0.000 1.104 142 I CB 1.559 39.579 38.000 0.032 0.000 1.264 142 I HN 0.533 nan 8.210 nan 0.000 0.438 143 I N 7.381 127.958 120.570 0.012 0.000 2.307 143 I HA 0.310 4.452 4.170 -0.046 0.000 0.289 143 I C -0.438 175.658 176.117 -0.036 0.000 1.021 143 I CA -0.309 60.983 61.300 -0.013 0.000 1.224 143 I CB 0.840 38.825 38.000 -0.024 0.000 1.376 143 I HN 0.295 nan 8.210 nan 0.000 0.470 144 L N 7.679 128.886 121.223 -0.026 0.000 2.289 144 L HA 0.580 4.892 4.340 -0.046 0.000 0.285 144 L C -0.446 176.398 176.870 -0.044 0.000 1.049 144 L CA -0.366 54.459 54.840 -0.025 0.000 0.804 144 L CB 0.957 43.018 42.059 0.004 0.000 1.195 144 L HN 0.478 nan 8.230 nan 0.000 0.428 145 I N 3.104 123.637 120.570 -0.061 0.000 2.468 145 I HA 0.475 4.618 4.170 -0.046 0.000 0.285 145 I C -1.044 175.042 176.117 -0.051 0.000 1.039 145 I CA -0.219 61.033 61.300 -0.081 0.000 1.074 145 I CB 1.845 39.752 38.000 -0.155 0.000 1.228 145 I HN 0.576 nan 8.210 nan 0.000 0.436 146 D N 3.950 124.332 120.400 -0.030 0.000 2.706 146 D HA 0.164 4.776 4.640 -0.046 0.000 0.227 146 D C -1.134 175.162 176.300 -0.006 0.000 1.233 146 D CA -0.354 53.642 54.000 -0.006 0.000 0.768 146 D CB 2.278 43.095 40.800 0.029 0.000 1.490 146 D HN 0.428 nan 8.370 nan 0.000 0.458 147 N N 1.255 119.955 118.700 -0.001 0.000 2.351 147 N HA 0.188 4.900 4.740 -0.046 0.000 0.254 147 N C -1.481 174.029 175.510 0.000 0.000 1.241 147 N CA -0.179 52.868 53.050 -0.006 0.000 0.883 147 N CB 0.449 38.929 38.487 -0.012 0.000 1.202 147 N HN 0.213 nan 8.380 nan 0.000 0.512 148 D N -0.088 120.319 120.400 0.011 0.000 2.269 148 D HA 0.353 4.965 4.640 -0.046 0.000 0.244 148 D C -0.336 175.960 176.300 -0.007 0.000 0.992 148 D CA -0.203 53.804 54.000 0.012 0.000 0.894 148 D CB 1.249 42.072 40.800 0.038 0.000 1.248 148 D HN -0.015 nan 8.370 nan 0.000 0.468 149 Q N 0.253 120.040 119.800 -0.023 0.000 2.214 149 Q HA 0.536 4.848 4.340 -0.046 0.000 0.251 149 Q C -0.300 175.654 176.000 -0.077 0.000 0.936 149 Q CA -0.493 55.274 55.803 -0.060 0.000 0.894 149 Q CB 1.524 30.229 28.738 -0.055 0.000 1.252 149 Q HN 0.384 nan 8.270 nan 0.000 0.448 150 I N 1.599 122.068 120.570 -0.168 0.000 2.588 150 I HA 0.041 4.184 4.170 -0.046 0.000 0.283 150 I C 0.405 176.461 176.117 -0.102 0.000 1.119 150 I CA 0.366 61.538 61.300 -0.213 0.000 1.419 150 I CB 0.539 38.246 38.000 -0.489 0.000 1.394 150 I HN 0.498 nan 8.210 nan 0.000 0.562 151 E N 3.533 123.711 120.200 -0.036 0.000 2.299 151 E HA 0.180 4.502 4.350 -0.046 0.000 0.260 151 E C 0.501 177.109 176.600 0.013 0.000 0.944 151 E CA -0.703 55.691 56.400 -0.009 0.000 0.815 151 E CB 0.942 30.649 29.700 0.011 0.000 1.252 151 E HN 0.625 nan 8.360 nan 0.000 0.418 152 N N -0.039 118.668 118.700 0.013 0.000 2.309 152 N HA -0.167 4.546 4.740 -0.046 0.000 0.182 152 N C 1.452 176.986 175.510 0.041 0.000 1.018 152 N CA 1.528 54.592 53.050 0.024 0.000 0.876 152 N CB -0.540 37.956 38.487 0.014 0.000 0.972 152 N HN 0.396 nan 8.380 nan 0.000 0.434 153 T N -0.166 114.412 114.554 0.040 0.000 3.072 153 T HA 0.056 4.378 4.350 -0.046 0.000 0.266 153 T C 1.057 175.797 174.700 0.066 0.000 1.127 153 T CA 0.541 62.668 62.100 0.044 0.000 1.107 153 T CB -0.329 68.559 68.868 0.034 0.000 0.910 153 T HN 0.148 nan 8.240 nan 0.000 0.513 154 N N 1.079 119.835 118.700 0.094 0.000 2.409 154 N HA 0.141 4.853 4.740 -0.046 0.000 0.179 154 N C 1.597 177.192 175.510 0.143 0.000 1.032 154 N CA 0.508 53.644 53.050 0.144 0.000 0.898 154 N CB -0.249 38.378 38.487 0.234 0.000 0.971 154 N HN 0.440 nan 8.380 nan 0.000 0.441 155 L N -0.059 121.237 121.223 0.121 0.000 2.551 155 L HA -0.023 4.289 4.340 -0.046 0.000 0.228 155 L C 2.067 178.978 176.870 0.068 0.000 1.153 155 L CA 0.717 55.623 54.840 0.110 0.000 0.851 155 L CB -0.577 41.537 42.059 0.092 0.000 0.959 155 L HN 0.146 nan 8.230 nan 0.000 0.451 156 T N 0.374 114.962 114.554 0.056 0.000 2.962 156 T HA -0.118 4.204 4.350 -0.046 0.000 0.270 156 T C 1.778 176.487 174.700 0.015 0.000 1.088 156 T CA 1.406 63.526 62.100 0.033 0.000 1.127 156 T CB 0.073 68.961 68.868 0.033 0.000 0.883 156 T HN 0.593 nan 8.240 nan 0.000 0.493 157 R N -1.088 119.430 120.500 0.031 0.000 2.636 157 R HA 0.215 4.528 4.340 -0.046 0.000 0.259 157 R C 0.248 176.602 176.300 0.089 0.000 0.970 157 R CA -0.301 55.818 56.100 0.032 0.000 1.107 157 R CB 0.126 30.409 30.300 -0.029 0.000 1.687 157 R HN 0.258 nan 8.270 nan 0.000 0.527 158 Q N 2.315 122.134 119.800 0.032 0.000 2.678 158 Q HA 0.153 4.466 4.340 -0.046 0.000 0.222 158 Q C 0.785 176.647 176.000 -0.230 0.000 1.281 158 Q CA -0.187 55.548 55.803 -0.113 0.000 0.994 158 Q CB 1.866 30.550 28.738 -0.090 0.000 1.452 158 Q HN 0.043 nan 8.270 nan 0.000 0.570 159 V N 3.327 123.109 119.914 -0.219 0.000 2.913 159 V HA -0.180 3.913 4.120 -0.046 0.000 0.260 159 V C 1.371 177.326 176.094 -0.231 0.000 1.098 159 V CA 1.484 63.658 62.300 -0.211 0.000 1.121 159 V CB -0.035 31.589 31.823 -0.332 0.000 0.714 159 V HN 0.732 nan 8.190 nan 0.000 0.487 160 L N -0.701 120.299 121.223 -0.371 0.000 2.554 160 L HA 0.139 4.451 4.340 -0.046 0.000 0.226 160 L C 0.220 177.108 176.870 0.030 0.000 1.137 160 L CA 0.118 54.819 54.840 -0.232 0.000 0.863 160 L CB -0.278 41.611 42.059 -0.283 0.000 0.985 160 L HN 0.210 nan 8.230 nan 0.000 0.451 161 F N -0.687 119.251 119.950 -0.020 0.000 2.421 161 F HA 0.434 4.938 4.527 -0.037 0.000 0.337 161 F C 0.634 176.430 175.800 -0.007 0.000 1.105 161 F CA -1.322 56.672 58.000 -0.009 0.000 1.049 161 F CB 1.338 40.338 39.000 0.001 0.000 1.139 161 F HN -0.273 nan 8.300 nan 0.000 0.479 162 S N 1.208 117.022 115.700 0.190 0.000 2.739 162 S HA 0.287 4.729 4.470 -0.046 0.000 0.306 162 S C 1.083 175.718 174.600 0.058 0.000 1.115 162 S CA -0.741 57.515 58.200 0.094 0.000 0.985 162 S CB 1.674 64.909 63.200 0.059 0.000 1.133 162 S HN 0.647 nan 8.310 nan 0.000 0.541 163 E N 1.221 121.443 120.200 0.037 0.000 2.085 163 E HA -0.196 4.126 4.350 -0.046 0.000 0.194 163 E C 0.897 177.497 176.600 -0.000 0.000 0.994 163 E CA 1.456 57.866 56.400 0.018 0.000 0.801 163 E CB -0.130 29.579 29.700 0.015 0.000 0.743 163 E HN 0.609 nan 8.360 nan 0.000 0.453 164 D N 0.469 120.870 120.400 0.000 0.000 2.378 164 D HA -0.121 4.491 4.640 -0.046 0.000 0.227 164 D C 0.613 176.896 176.300 -0.028 0.000 1.012 164 D CA 0.571 54.565 54.000 -0.011 0.000 0.905 164 D CB -0.072 40.726 40.800 -0.004 0.000 0.895 164 D HN 0.098 nan 8.370 nan 0.000 0.532 165 D N 0.274 120.650 120.400 -0.041 0.000 2.360 165 D HA 0.046 4.659 4.640 -0.046 0.000 0.210 165 D C 0.469 176.681 176.300 -0.146 0.000 1.047 165 D CA -0.119 53.824 54.000 -0.096 0.000 0.854 165 D CB 0.776 41.507 40.800 -0.115 0.000 0.936 165 D HN 0.035 nan 8.370 nan 0.000 0.514 166 V N 0.653 120.507 119.914 -0.100 0.000 2.617 166 V HA 0.289 4.381 4.120 -0.046 0.000 0.304 166 V C 1.724 177.764 176.094 -0.090 0.000 1.040 166 V CA 1.414 63.657 62.300 -0.096 0.000 1.149 166 V CB 0.677 32.471 31.823 -0.049 0.000 0.914 166 V HN 0.522 nan 8.190 nan 0.000 0.487 167 G N 4.025 112.766 108.800 -0.098 0.000 2.213 167 G HA2 -0.213 3.720 3.960 -0.046 0.000 0.236 167 G HA3 -0.213 3.720 3.960 -0.046 0.000 0.236 167 G C 0.260 175.106 174.900 -0.090 0.000 0.991 167 G CA 0.190 45.243 45.100 -0.078 0.000 0.629 167 G HN 0.613 nan 8.290 nan 0.000 0.517 168 K N 0.640 120.964 120.400 -0.128 0.000 2.090 168 K HA 0.428 4.720 4.320 -0.046 0.000 0.250 168 K C 0.048 176.553 176.600 -0.158 0.000 1.004 168 K CA -0.828 55.381 56.287 -0.130 0.000 0.919 168 K CB 0.388 32.804 32.500 -0.139 0.000 1.045 168 K HN 0.117 nan 8.250 nan 0.000 0.471 169 N N 1.846 120.477 118.700 -0.115 0.000 2.530 169 N HA 0.015 4.728 4.740 -0.046 0.000 0.273 169 N C 0.637 176.076 175.510 -0.118 0.000 1.173 169 N CA 0.147 53.141 53.050 -0.094 0.000 0.967 169 N CB 1.063 39.521 38.487 -0.048 0.000 1.109 169 N HN 0.430 nan 8.380 nan 0.000 0.453 170 K N 0.610 120.966 120.400 -0.074 0.000 1.985 170 K HA -0.148 4.145 4.320 -0.046 0.000 0.210 170 K C 1.955 178.648 176.600 0.154 0.000 1.047 170 K CA 1.928 58.249 56.287 0.057 0.000 0.932 170 K CB -0.436 32.193 32.500 0.215 0.000 0.716 170 K HN 0.711 nan 8.250 nan 0.000 0.439 171 T N -0.028 114.579 114.554 0.088 0.000 2.653 171 T HA -0.279 4.043 4.350 -0.046 0.000 0.268 171 T C 1.902 176.637 174.700 0.059 0.000 1.035 171 T CA 1.727 63.867 62.100 0.066 0.000 1.154 171 T CB -0.420 68.463 68.868 0.025 0.000 0.862 171 T HN 0.323 nan 8.240 nan 0.000 0.441 172 E N 0.588 120.805 120.200 0.029 0.000 2.038 172 E HA -0.150 4.172 4.350 -0.046 0.000 0.195 172 E C 2.287 178.909 176.600 0.038 0.000 1.000 172 E CA 1.818 58.227 56.400 0.015 0.000 0.803 172 E CB -0.177 29.514 29.700 -0.016 0.000 0.750 172 E HN 0.508 nan 8.360 nan 0.000 0.448 173 V N 1.311 121.256 119.914 0.052 0.000 2.488 173 V HA -0.206 3.886 4.120 -0.046 0.000 0.246 173 V C 2.459 178.680 176.094 0.212 0.000 1.046 173 V CA 1.214 63.578 62.300 0.107 0.000 1.053 173 V CB -0.370 31.466 31.823 0.020 0.000 0.679 173 V HN 0.300 nan 8.190 nan 0.000 0.458 174 I N 0.297 121.038 120.570 0.286 0.000 2.118 174 I HA -0.355 3.787 4.170 -0.046 0.000 0.241 174 I C 2.603 178.768 176.117 0.080 0.000 1.070 174 I CA 2.233 63.630 61.300 0.162 0.000 1.327 174 I CB -0.473 37.600 38.000 0.121 0.000 1.034 174 I HN 0.308 nan 8.210 nan 0.000 0.405 175 K N 1.320 121.761 120.400 0.068 0.000 2.001 175 K HA -0.291 4.001 4.320 -0.046 0.000 0.214 175 K C 2.373 178.995 176.600 0.037 0.000 1.050 175 K CA 2.091 58.403 56.287 0.042 0.000 0.934 175 K CB -0.252 32.267 32.500 0.032 0.000 0.718 175 K HN 0.138 nan 8.250 nan 0.000 0.443 176 R N 0.415 120.939 120.500 0.040 0.000 2.094 176 R HA -0.183 4.129 4.340 -0.046 0.000 0.239 176 R C 1.938 178.257 176.300 0.031 0.000 1.137 176 R CA 2.085 58.204 56.100 0.032 0.000 0.943 176 R CB -0.172 30.146 30.300 0.031 0.000 0.850 176 R HN 0.269 nan 8.270 nan 0.000 0.433 177 E N 0.744 120.970 120.200 0.042 0.000 2.106 177 E HA -0.145 4.178 4.350 -0.046 0.000 0.192 177 E C 2.171 178.777 176.600 0.010 0.000 0.984 177 E CA 0.976 57.393 56.400 0.028 0.000 0.806 177 E CB -0.183 29.540 29.700 0.038 0.000 0.750 177 E HN 0.457 nan 8.360 nan 0.000 0.458 178 L N 0.164 121.394 121.223 0.013 0.000 2.017 178 L HA -0.197 4.115 4.340 -0.046 0.000 0.208 178 L C 2.357 179.236 176.870 0.014 0.000 1.073 178 L CA 0.669 55.514 54.840 0.009 0.000 0.745 178 L CB -0.435 41.633 42.059 0.015 0.000 0.894 178 L HN 0.152 nan 8.230 nan 0.000 0.432 179 L N -0.064 121.169 121.223 0.017 0.000 2.141 179 L HA -0.163 4.149 4.340 -0.046 0.000 0.209 179 L C 2.488 179.364 176.870 0.009 0.000 1.094 179 L CA 1.594 56.444 54.840 0.016 0.000 0.763 179 L CB -0.848 41.221 42.059 0.017 0.000 0.908 179 L HN 0.182 nan 8.230 nan 0.000 0.437 180 K N -0.871 119.533 120.400 0.006 0.000 2.211 180 K HA -0.113 4.180 4.320 -0.046 0.000 0.203 180 K C 2.120 178.715 176.600 -0.007 0.000 1.050 180 K CA 0.998 57.285 56.287 -0.000 0.000 0.945 180 K CB 0.049 32.549 32.500 0.001 0.000 0.732 180 K HN 0.330 nan 8.250 nan 0.000 0.451 181 R N -0.190 120.306 120.500 -0.006 0.000 2.128 181 R HA 0.047 4.360 4.340 -0.046 0.000 0.211 181 R C 0.526 176.819 176.300 -0.011 0.000 1.067 181 R CA 0.333 56.426 56.100 -0.013 0.000 1.010 181 R CB 0.232 30.524 30.300 -0.014 0.000 0.922 181 R HN -0.032 nan 8.270 nan 0.000 0.457 182 N N -0.131 118.572 118.700 0.006 0.000 2.581 182 N HA 0.020 4.732 4.740 -0.046 0.000 0.279 182 N C -0.220 175.306 175.510 0.026 0.000 1.124 182 N CA -0.161 52.899 53.050 0.018 0.000 0.833 182 N CB 1.611 40.136 38.487 0.063 0.000 1.338 182 N HN -0.026 nan 8.380 nan 0.000 0.533 183 S N 1.484 117.191 115.700 0.012 0.000 2.561 183 S HA 0.031 4.474 4.470 -0.046 0.000 0.225 183 S C 0.860 175.478 174.600 0.030 0.000 0.977 183 S CA 0.340 58.550 58.200 0.016 0.000 0.926 183 S CB 0.097 63.300 63.200 0.005 0.000 0.769 183 S HN 0.453 nan 8.310 nan 0.000 0.533 184 E N 1.365 121.593 120.200 0.046 0.000 2.482 184 E HA 0.190 4.512 4.350 -0.046 0.000 0.196 184 E C 0.891 177.538 176.600 0.078 0.000 1.047 184 E CA 0.171 56.613 56.400 0.070 0.000 0.869 184 E CB -0.229 29.540 29.700 0.115 0.000 0.836 184 E HN 0.857 nan 8.360 nan 0.000 0.520 185 I N -2.374 118.237 120.570 0.069 0.000 3.023 185 I HA 0.410 4.552 4.170 -0.046 0.000 0.312 185 I C -0.103 176.040 176.117 0.043 0.000 1.056 185 I CA -1.157 60.180 61.300 0.061 0.000 1.033 185 I CB 2.167 40.209 38.000 0.070 0.000 1.233 185 I HN -0.248 nan 8.210 nan 0.000 0.462 186 S N 2.754 118.477 115.700 0.038 0.000 2.454 186 S HA 0.774 5.216 4.470 -0.046 0.000 0.306 186 S C -0.705 173.912 174.600 0.029 0.000 1.100 186 S CA -0.542 57.676 58.200 0.030 0.000 1.087 186 S CB 1.415 64.631 63.200 0.027 0.000 1.019 186 S HN 0.583 nan 8.310 nan 0.000 0.480 187 V N 2.630 122.559 119.914 0.025 0.000 2.628 187 V HA 0.796 4.889 4.120 -0.046 0.000 0.306 187 V C 0.062 176.166 176.094 0.017 0.000 1.045 187 V CA -0.626 61.688 62.300 0.022 0.000 0.905 187 V CB 1.811 33.648 31.823 0.023 0.000 0.997 187 V HN 0.992 nan 8.190 nan 0.000 0.436 188 S N 2.789 118.497 115.700 0.012 0.000 2.536 188 S HA 0.665 5.107 4.470 -0.046 0.000 0.287 188 S C -0.980 173.619 174.600 -0.001 0.000 1.101 188 S CA -0.713 57.490 58.200 0.006 0.000 0.950 188 S CB 1.512 64.715 63.200 0.005 0.000 1.056 188 S HN 0.922 nan 8.310 nan 0.000 0.481 189 E N 3.497 123.695 120.200 -0.005 0.000 2.256 189 E HA 0.707 5.030 4.350 -0.046 0.000 0.267 189 E C -1.138 175.449 176.600 -0.022 0.000 0.892 189 E CA -0.976 55.418 56.400 -0.011 0.000 0.775 189 E CB 1.670 31.369 29.700 -0.001 0.000 1.207 189 E HN 0.511 nan 8.360 nan 0.000 0.420 190 I N 1.206 121.756 120.570 -0.034 0.000 2.499 190 I HA 0.383 4.525 4.170 -0.046 0.000 0.288 190 I C -0.780 175.312 176.117 -0.042 0.000 1.048 190 I CA -1.093 60.181 61.300 -0.044 0.000 1.062 190 I CB 2.181 40.141 38.000 -0.067 0.000 1.238 190 I HN 0.730 nan 8.210 nan 0.000 0.426 191 A N 8.112 130.911 122.820 -0.036 0.000 2.650 191 A HA 0.693 4.986 4.320 -0.046 0.000 0.320 191 A C -0.692 176.868 177.584 -0.039 0.000 1.466 191 A CA -0.097 51.921 52.037 -0.031 0.000 1.099 191 A CB 0.052 19.037 19.000 -0.025 0.000 1.136 191 A HN 0.685 nan 8.150 nan 0.000 0.532 192 L N 2.427 123.623 121.223 -0.046 0.000 2.482 192 L HA 0.500 4.812 4.340 -0.046 0.000 0.263 192 L C -1.614 175.227 176.870 -0.048 0.000 0.957 192 L CA -0.733 54.073 54.840 -0.057 0.000 0.836 192 L CB 2.522 44.528 42.059 -0.088 0.000 1.324 192 L HN 0.643 nan 8.230 nan 0.000 0.406 193 N N 3.582 122.260 118.700 -0.037 0.000 2.296 193 N HA 0.451 5.163 4.740 -0.046 0.000 0.294 193 N C -0.664 174.837 175.510 -0.014 0.000 1.033 193 N CA -0.538 52.502 53.050 -0.016 0.000 0.839 193 N CB 2.281 40.772 38.487 0.007 0.000 1.395 193 N HN 0.352 nan 8.380 nan 0.000 0.479 194 I N 2.263 122.836 120.570 0.005 0.000 2.357 194 I HA 0.060 4.202 4.170 -0.046 0.000 0.300 194 I C 1.188 177.373 176.117 0.113 0.000 1.159 194 I CA 0.356 61.668 61.300 0.019 0.000 1.339 194 I CB -0.899 37.128 38.000 0.046 0.000 1.458 194 I HN 0.554 nan 8.210 nan 0.000 0.577 195 N N 3.289 122.013 118.700 0.039 0.000 2.290 195 N HA -0.051 4.661 4.740 -0.046 0.000 0.179 195 N C 0.586 176.124 175.510 0.047 0.000 1.016 195 N CA 0.986 54.085 53.050 0.081 0.000 0.871 195 N CB 0.508 39.011 38.487 0.027 0.000 0.987 195 N HN 0.790 nan 8.380 nan 0.000 0.431 196 D N -1.073 119.191 120.400 -0.227 0.000 2.552 196 D HA 0.124 4.737 4.640 -0.046 0.000 0.239 196 D C 0.016 175.701 176.300 -1.024 0.000 1.139 196 D CA -0.713 52.899 54.000 -0.645 0.000 0.914 196 D CB 0.561 41.173 40.800 -0.313 0.000 1.461 196 D HN 0.120 nan 8.370 nan 0.000 0.462 197 Y N 0.026 119.263 120.300 -1.772 0.000 2.283 197 Y HA -0.157 4.365 4.550 -0.047 0.000 0.285 197 Y C 2.592 178.163 175.900 -0.547 0.000 1.176 197 Y CA 3.026 60.328 58.100 -1.329 0.000 1.229 197 Y CB -0.191 37.546 38.460 -1.204 0.000 0.975 197 Y HN 0.513 nan 8.280 nan 0.000 0.537 198 T N -0.853 113.425 114.554 -0.461 0.000 3.085 198 T HA -0.081 4.241 4.350 -0.046 0.000 0.263 198 T C 1.296 175.872 174.700 -0.207 0.000 1.127 198 T CA 1.219 63.163 62.100 -0.260 0.000 1.103 198 T CB -0.365 68.443 68.868 -0.100 0.000 0.921 198 T HN 0.392 nan 8.240 nan 0.000 0.510 199 D N 0.846 121.075 120.400 -0.285 0.000 2.317 199 D HA 0.084 4.696 4.640 -0.046 0.000 0.211 199 D C 1.891 178.017 176.300 -0.290 0.000 0.966 199 D CA 0.373 54.241 54.000 -0.220 0.000 0.876 199 D CB -0.025 40.663 40.800 -0.186 0.000 0.927 199 D HN 0.425 nan 8.370 nan 0.000 0.519 200 L N -0.166 120.771 121.223 -0.478 0.000 2.275 200 L HA -0.139 4.173 4.340 -0.046 0.000 0.215 200 L C 1.877 178.256 176.870 -0.817 0.000 1.119 200 L CA 0.856 55.257 54.840 -0.731 0.000 0.790 200 L CB -0.355 41.087 42.059 -1.028 0.000 0.919 200 L HN 0.102 nan 8.230 nan 0.000 0.443 201 H N -0.104 118.721 119.070 -0.408 0.000 2.489 201 H HA -0.118 4.411 4.556 -0.045 0.000 0.293 201 H C 2.290 177.589 175.328 -0.049 0.000 1.066 201 H CA 1.500 57.512 56.048 -0.059 0.000 1.305 201 H CB 0.036 29.809 29.762 0.019 0.000 1.386 201 H HN 0.322 nan 8.280 nan 0.000 0.551 202 K N 1.094 121.473 120.400 -0.036 0.000 2.487 202 K HA 0.188 4.481 4.320 -0.046 0.000 0.192 202 K C 0.503 177.042 176.600 -0.102 0.000 1.027 202 K CA 0.485 56.743 56.287 -0.049 0.000 1.054 202 K CB -0.450 32.006 32.500 -0.073 0.000 0.824 202 K HN 0.063 nan 8.250 nan 0.000 0.510 203 V N 3.477 123.287 119.914 -0.174 0.000 2.432 203 V HA 0.231 4.324 4.120 -0.046 0.000 0.271 203 V C -2.178 173.920 176.094 0.006 0.000 1.046 203 V CA -2.140 59.992 62.300 -0.280 0.000 0.945 203 V CB 1.140 32.493 31.823 -0.783 0.000 0.992 203 V HN 0.365 nan 8.190 nan 0.000 0.471 204 P HA 0.131 nan 4.420 nan 0.000 0.272 204 P C -0.196 177.325 177.300 0.368 0.000 1.223 204 P CA -0.441 62.751 63.100 0.154 0.000 0.784 204 P CB 0.788 32.530 31.700 0.070 0.000 0.923 205 E N 0.516 120.914 120.200 0.330 0.000 2.417 205 E HA 0.323 4.646 4.350 -0.046 0.000 0.261 205 E C -0.638 176.149 176.600 0.312 0.000 1.000 205 E CA -0.187 56.410 56.400 0.327 0.000 0.919 205 E CB 0.160 29.971 29.700 0.185 0.000 0.955 205 E HN 0.523 nan 8.360 nan 0.000 0.455 206 A N 4.014 127.060 122.820 0.376 0.000 2.532 206 A HA 0.277 4.569 4.320 -0.046 0.000 0.290 206 A C 0.015 177.725 177.584 0.210 0.000 1.143 206 A CA -0.617 51.597 52.037 0.295 0.000 0.728 206 A CB 1.227 20.465 19.000 0.396 0.000 1.317 206 A HN 0.706 nan 8.150 nan 0.000 0.414 207 D N -0.471 120.040 120.400 0.186 0.000 2.149 207 D HA 0.031 4.644 4.640 -0.046 0.000 0.198 207 D C 0.304 176.755 176.300 0.251 0.000 0.990 207 D CA 2.193 56.310 54.000 0.194 0.000 0.839 207 D CB 0.145 41.048 40.800 0.172 0.000 0.948 207 D HN 0.427 nan 8.370 nan 0.000 0.460 208 I N -1.375 119.342 120.570 0.244 0.000 2.828 208 I HA 0.195 4.338 4.170 -0.046 0.000 0.295 208 I C -1.680 174.681 176.117 0.407 0.000 1.459 208 I CA -0.922 60.498 61.300 0.201 0.000 1.015 208 I CB 1.319 39.382 38.000 0.104 0.000 1.345 208 I HN -0.217 nan 8.210 nan 0.000 0.449 209 W N 6.207 127.570 121.300 0.104 0.000 2.391 209 W HA 0.510 5.141 4.660 -0.049 0.000 0.311 209 W C -0.526 176.055 176.519 0.102 0.000 1.087 209 W CA -0.987 56.420 57.345 0.104 0.000 1.209 209 W CB 1.355 30.888 29.460 0.122 0.000 1.273 209 W HN 0.016 nan 8.180 nan 0.000 0.482 210 V N 5.292 125.357 119.914 0.252 0.000 2.353 210 V HA 0.177 4.270 4.120 -0.046 0.000 0.264 210 V C -0.031 176.140 176.094 0.128 0.000 1.049 210 V CA -0.759 61.641 62.300 0.167 0.000 0.896 210 V CB 0.491 32.375 31.823 0.103 0.000 1.025 210 V HN 0.214 nan 8.190 nan 0.000 0.475 211 V N 5.202 125.208 119.914 0.153 0.000 2.318 211 V HA 0.343 4.435 4.120 -0.046 0.000 0.271 211 V C 0.821 176.927 176.094 0.021 0.000 1.030 211 V CA 0.350 62.694 62.300 0.073 0.000 0.844 211 V CB 1.243 33.105 31.823 0.064 0.000 1.015 211 V HN 1.000 nan 8.190 nan 0.000 0.460 212 S N 2.850 118.541 115.700 -0.015 0.000 2.787 212 S HA 0.386 4.828 4.470 -0.046 0.000 0.255 212 S C 0.732 175.286 174.600 -0.075 0.000 1.051 212 S CA 0.317 58.489 58.200 -0.047 0.000 1.124 212 S CB 0.524 63.712 63.200 -0.019 0.000 1.104 212 S HN 0.897 nan 8.310 nan 0.000 0.623 213 A N 2.667 125.448 122.820 -0.064 0.000 2.511 213 A HA 0.463 4.756 4.320 -0.046 0.000 0.242 213 A C 0.422 177.937 177.584 -0.115 0.000 1.069 213 A CA 0.339 52.338 52.037 -0.063 0.000 0.763 213 A CB 0.043 19.017 19.000 -0.043 0.000 1.001 213 A HN 0.584 nan 8.150 nan 0.000 0.498 214 D N 0.704 121.012 120.400 -0.154 0.000 2.837 214 D HA 0.227 4.840 4.640 -0.046 0.000 0.340 214 D C -0.677 175.372 176.300 -0.420 0.000 1.451 214 D CA -0.010 53.830 54.000 -0.268 0.000 0.798 214 D CB -0.715 39.903 40.800 -0.303 0.000 1.169 214 D HN 0.587 nan 8.370 nan 0.000 0.449 215 H N -0.342 118.716 119.070 -0.021 0.000 3.017 215 H HA 0.435 4.964 4.556 -0.044 0.000 0.340 215 H C -2.523 172.795 175.328 -0.016 0.000 1.014 215 H CA -1.275 54.774 56.048 0.003 0.000 1.341 215 H CB 2.489 32.273 29.762 0.037 0.000 1.739 215 H HN -0.057 nan 8.280 nan 0.000 0.506 216 P HA 0.042 nan 4.420 nan 0.000 0.307 216 P C 0.929 178.166 177.300 -0.105 0.000 1.306 216 P CA -0.654 62.475 63.100 0.047 0.000 0.742 216 P CB 0.611 32.303 31.700 -0.013 0.000 1.349 217 F N -0.669 119.200 119.950 -0.135 0.000 2.192 217 F HA -0.127 4.371 4.527 -0.047 0.000 0.301 217 F C 1.158 176.796 175.800 -0.270 0.000 1.079 217 F CA 1.570 59.469 58.000 -0.168 0.000 1.303 217 F CB -1.538 37.385 39.000 -0.128 0.000 1.024 217 F HN 0.061 nan 8.300 nan 0.000 0.494 218 N N 0.063 117.846 118.700 -1.527 0.000 2.251 218 N HA 0.084 4.796 4.740 -0.046 0.000 0.217 218 N C 1.312 176.055 175.510 -1.278 0.000 1.124 218 N CA -0.026 52.087 53.050 -1.562 0.000 0.843 218 N CB -0.093 37.178 38.487 -2.027 0.000 1.024 218 N HN 0.291 nan 8.380 nan 0.000 0.501 219 L N 0.494 121.204 121.223 -0.856 0.000 1.994 219 L HA -0.014 4.298 4.340 -0.046 0.000 0.208 219 L C 1.732 178.430 176.870 -0.288 0.000 1.071 219 L CA 1.608 56.164 54.840 -0.473 0.000 0.745 219 L CB -0.593 41.332 42.059 -0.222 0.000 0.892 219 L HN 0.276 nan 8.230 nan 0.000 0.431 220 I N -0.045 120.305 120.570 -0.367 0.000 2.493 220 I HA -0.270 3.872 4.170 -0.046 0.000 0.254 220 I C 1.842 177.717 176.117 -0.403 0.000 1.160 220 I CA 1.278 62.327 61.300 -0.418 0.000 1.445 220 I CB -0.787 36.866 38.000 -0.579 0.000 1.086 220 I HN 0.454 nan 8.210 nan 0.000 0.433 221 N N 0.029 118.516 118.700 -0.355 0.000 2.120 221 N HA -0.230 4.482 4.740 -0.046 0.000 0.188 221 N C 1.554 177.056 175.510 -0.013 0.000 1.024 221 N CA 1.500 54.441 53.050 -0.181 0.000 0.852 221 N CB -0.306 38.037 38.487 -0.240 0.000 1.003 221 N HN 0.322 nan 8.380 nan 0.000 0.424 222 W N 0.942 122.182 121.300 -0.100 0.000 2.354 222 W HA 0.035 4.668 4.660 -0.046 0.000 0.315 222 W C 2.143 178.735 176.519 0.121 0.000 1.206 222 W CA 0.265 57.670 57.345 0.098 0.000 1.290 222 W CB -1.156 28.386 29.460 0.137 0.000 1.152 222 W HN -0.112 nan 8.180 nan 0.000 0.489 223 V N 0.934 120.951 119.914 0.172 0.000 2.332 223 V HA -0.348 3.744 4.120 -0.046 0.000 0.248 223 V C 2.124 178.096 176.094 -0.203 0.000 1.055 223 V CA 2.306 64.586 62.300 -0.033 0.000 1.038 223 V CB -1.162 30.535 31.823 -0.210 0.000 0.651 223 V HN 0.165 nan 8.190 nan 0.000 0.450 224 N N 0.818 119.369 118.700 -0.248 0.000 2.013 224 N HA -0.218 4.495 4.740 -0.046 0.000 0.195 224 N C 1.936 177.401 175.510 -0.074 0.000 1.051 224 N CA 2.548 55.490 53.050 -0.180 0.000 0.851 224 N CB -0.429 38.049 38.487 -0.014 0.000 1.044 224 N HN 0.427 nan 8.380 nan 0.000 0.422 225 K N -0.093 120.335 120.400 0.046 0.000 2.074 225 K HA -0.205 4.088 4.320 -0.046 0.000 0.209 225 K C 2.225 178.923 176.600 0.164 0.000 1.048 225 K CA 1.871 58.215 56.287 0.095 0.000 0.926 225 K CB -1.723 30.832 32.500 0.091 0.000 0.713 225 K HN 0.579 nan 8.250 nan 0.000 0.444 226 Y N 0.131 120.519 120.300 0.146 0.000 2.145 226 Y HA -0.205 4.317 4.550 -0.047 0.000 0.286 226 Y C 2.587 178.414 175.900 -0.121 0.000 1.145 226 Y CA 1.589 59.678 58.100 -0.019 0.000 1.148 226 Y CB -0.472 37.898 38.460 -0.149 0.000 0.981 226 Y HN 0.345 nan 8.280 nan 0.000 0.507 227 C N -0.920 118.344 119.300 -0.061 0.000 2.435 227 C HA -0.104 4.328 4.460 -0.046 0.000 0.279 227 C C 2.742 177.670 174.990 -0.103 0.000 1.321 227 C CA 0.940 59.861 59.018 -0.161 0.000 1.752 227 C CB -1.110 26.611 27.740 -0.031 0.000 1.959 227 C HN 0.505 nan 8.230 nan 0.000 0.500 228 V N 1.147 120.959 119.914 -0.169 0.000 2.407 228 V HA -0.187 3.905 4.120 -0.046 0.000 0.248 228 V C 2.986 179.048 176.094 -0.053 0.000 1.055 228 V CA 2.546 64.796 62.300 -0.083 0.000 1.049 228 V CB -1.125 30.617 31.823 -0.135 0.000 0.662 228 V HN 0.635 nan 8.190 nan 0.000 0.455 229 R N 0.128 120.545 120.500 -0.138 0.000 2.073 229 R HA 0.205 4.517 4.340 -0.046 0.000 0.229 229 R C 2.090 178.243 176.300 -0.246 0.000 1.120 229 R CA 1.528 57.530 56.100 -0.162 0.000 0.967 229 R CB -1.241 28.964 30.300 -0.158 0.000 0.862 229 R HN 0.611 nan 8.270 nan 0.000 0.436 230 A N 0.606 123.165 122.820 -0.436 0.000 2.278 230 A HA 0.170 4.463 4.320 -0.046 0.000 0.212 230 A C 0.340 177.804 177.584 -0.200 0.000 1.213 230 A CA 0.163 51.953 52.037 -0.411 0.000 0.840 230 A CB -0.324 18.235 19.000 -0.734 0.000 0.866 230 A HN 0.638 nan 8.150 nan 0.000 0.489 231 N N -0.217 118.415 118.700 -0.115 0.000 2.705 231 N HA -0.188 4.524 4.740 -0.046 0.000 0.255 231 N C -0.198 175.276 175.510 -0.060 0.000 1.008 231 N CA 1.312 54.339 53.050 -0.037 0.000 0.742 231 N CB -0.785 37.682 38.487 -0.033 0.000 0.906 231 N HN 0.766 nan 8.380 nan 0.000 0.541 232 Q N 0.494 120.243 119.800 -0.084 0.000 2.341 232 Q HA 0.465 4.778 4.340 -0.046 0.000 0.268 232 Q C -2.738 173.215 176.000 -0.079 0.000 1.013 232 Q CA -1.823 53.851 55.803 -0.215 0.000 0.798 232 Q CB 1.563 29.948 28.738 -0.590 0.000 1.253 232 Q HN -0.009 nan 8.270 nan 0.000 0.457 233 P HA 0.086 nan 4.420 nan 0.000 0.268 233 P C -1.561 175.702 177.300 -0.062 0.000 1.204 233 P CA 0.304 63.310 63.100 -0.157 0.000 0.768 233 P CB 0.054 31.611 31.700 -0.239 0.000 0.842 234 Y N 1.932 122.190 120.300 -0.070 0.000 2.615 234 Y HA 0.800 5.321 4.550 -0.048 0.000 0.341 234 Y C -1.657 174.246 175.900 0.005 0.000 1.089 234 Y CA -1.689 56.424 58.100 0.022 0.000 1.049 234 Y CB 1.322 39.844 38.460 0.104 0.000 1.296 234 Y HN 0.266 nan 8.280 nan 0.000 0.470 235 I N 2.635 123.308 120.570 0.171 0.000 2.569 235 I HA 0.378 4.521 4.170 -0.046 0.000 0.290 235 I C -1.524 174.744 176.117 0.251 0.000 1.088 235 I CA -0.699 60.650 61.300 0.082 0.000 1.047 235 I CB 1.679 39.693 38.000 0.024 0.000 1.237 235 I HN 0.963 nan 8.210 nan 0.000 0.421 236 N N 5.197 124.038 118.700 0.235 0.000 2.508 236 N HA 0.792 5.504 4.740 -0.046 0.000 0.285 236 N C -1.198 174.397 175.510 0.142 0.000 1.144 236 N CA -0.290 52.866 53.050 0.176 0.000 0.978 236 N CB 1.601 40.174 38.487 0.144 0.000 1.180 236 N HN 0.692 nan 8.380 nan 0.000 0.484 237 A N 1.054 123.928 122.820 0.090 0.000 2.577 237 A HA 0.699 4.991 4.320 -0.046 0.000 0.297 237 A C -0.363 177.219 177.584 -0.004 0.000 1.060 237 A CA -0.027 52.071 52.037 0.102 0.000 0.697 237 A CB 1.391 20.464 19.000 0.121 0.000 1.281 237 A HN 0.878 nan 8.150 nan 0.000 0.402 238 G N -0.028 108.760 108.800 -0.020 0.000 2.593 238 G HA2 0.653 4.585 3.960 -0.046 0.000 0.103 238 G HA3 0.653 4.585 3.960 -0.046 0.000 0.103 238 G C -1.357 173.478 174.900 -0.109 0.000 1.103 238 G CA 0.612 45.564 45.100 -0.247 0.000 1.109 238 G HN 2.146 nan 8.290 nan 0.000 0.516 239 Y N -2.075 118.246 120.300 0.036 0.000 2.641 239 Y HA 0.695 5.215 4.550 -0.051 0.000 0.333 239 Y C -0.983 174.932 175.900 0.025 0.000 1.174 239 Y CA -1.529 56.584 58.100 0.022 0.000 1.057 239 Y CB 1.502 39.977 38.460 0.025 0.000 1.322 239 Y HN 0.525 nan 8.280 nan 0.000 0.457 240 V N 3.724 123.744 119.914 0.177 0.000 2.305 240 V HA 0.320 4.413 4.120 -0.046 0.000 0.275 240 V C -0.125 176.053 176.094 0.139 0.000 1.020 240 V CA -0.688 61.693 62.300 0.134 0.000 0.811 240 V CB -0.081 31.746 31.823 0.006 0.000 1.031 240 V HN 0.927 nan 8.190 nan 0.000 0.439 241 N N 3.701 122.552 118.700 0.252 0.000 1.347 241 N HA -0.288 4.424 4.740 -0.046 0.000 0.141 241 N C 1.189 176.728 175.510 0.049 0.000 0.677 241 N CA 2.124 55.257 53.050 0.138 0.000 1.016 241 N CB -0.660 37.889 38.487 0.103 0.000 1.268 241 N HN 0.865 nan 8.380 nan 0.000 0.487 242 D N 1.428 121.823 120.400 -0.008 0.000 2.378 242 D HA -0.019 4.593 4.640 -0.046 0.000 0.227 242 D C 0.543 176.808 176.300 -0.059 0.000 1.012 242 D CA 0.576 54.565 54.000 -0.018 0.000 0.905 242 D CB -0.184 40.596 40.800 -0.032 0.000 0.895 242 D HN 0.516 nan 8.370 nan 0.000 0.532 243 I N 1.344 121.836 120.570 -0.130 0.000 2.312 243 I HA 0.302 4.444 4.170 -0.046 0.000 0.290 243 I C 0.414 176.514 176.117 -0.030 0.000 1.008 243 I CA -0.989 60.164 61.300 -0.244 0.000 1.226 243 I CB 1.640 39.276 38.000 -0.608 0.000 1.371 243 I HN -0.123 nan 8.210 nan 0.000 0.468 244 A N 6.889 129.737 122.820 0.047 0.000 2.488 244 A HA 0.494 4.786 4.320 -0.046 0.000 0.249 244 A C -0.194 177.483 177.584 0.156 0.000 1.083 244 A CA -0.025 52.100 52.037 0.146 0.000 0.768 244 A CB 0.223 19.315 19.000 0.153 0.000 1.017 244 A HN 0.513 nan 8.150 nan 0.000 0.496 245 V N 3.611 123.634 119.914 0.182 0.000 2.588 245 V HA 0.682 4.774 4.120 -0.046 0.000 0.304 245 V C -0.647 175.609 176.094 0.268 0.000 1.042 245 V CA -0.358 62.035 62.300 0.154 0.000 0.877 245 V CB 1.095 32.952 31.823 0.058 0.000 0.996 245 V HN 0.923 nan 8.190 nan 0.000 0.425 246 F N 1.354 121.332 119.950 0.046 0.000 2.629 246 F HA 1.024 5.535 4.527 -0.028 0.000 0.316 246 F C 0.137 175.964 175.800 0.045 0.000 1.081 246 F CA -0.646 57.379 58.000 0.041 0.000 0.954 246 F CB 1.574 40.595 39.000 0.036 0.000 1.337 246 F HN 1.129 nan 8.300 nan 0.000 0.474 247 G N 1.144 109.967 108.800 0.039 0.000 2.730 247 G HA2 0.120 4.052 3.960 -0.046 0.000 0.686 247 G HA3 0.120 4.052 3.960 -0.046 0.000 0.686 247 G C -3.360 171.569 174.900 0.049 0.000 1.343 247 G CA -0.755 44.315 45.100 -0.049 0.000 0.826 247 G HN 0.699 nan 8.290 nan 0.000 0.582 248 P HA 0.460 nan 4.420 nan 0.000 0.274 248 P C -0.410 176.832 177.300 -0.096 0.000 1.246 248 P CA -0.588 62.503 63.100 -0.015 0.000 0.795 248 P CB 1.211 32.928 31.700 0.027 0.000 1.006 249 L N 3.168 124.306 121.223 -0.142 0.000 2.259 249 L HA 0.310 4.622 4.340 -0.046 0.000 0.288 249 L C -0.902 175.780 176.870 -0.313 0.000 1.051 249 L CA -1.054 53.633 54.840 -0.255 0.000 0.824 249 L CB -0.942 40.989 42.059 -0.213 0.000 1.206 249 L HN 0.238 nan 8.230 nan 0.000 0.429 250 Y N 5.342 125.256 120.300 -0.644 0.000 2.393 250 Y HA 0.515 5.037 4.550 -0.048 0.000 0.338 250 Y C -0.744 174.915 175.900 -0.401 0.000 1.029 250 Y CA -0.403 57.375 58.100 -0.536 0.000 1.239 250 Y CB 0.847 38.852 38.460 -0.758 0.000 1.170 250 Y HN 0.356 nan 8.280 nan 0.000 0.515 251 V N 9.628 129.002 119.914 -0.900 0.000 2.350 251 V HA 0.326 4.418 4.120 -0.046 0.000 0.285 251 V C -2.255 173.302 176.094 -0.895 0.000 1.014 251 V CA -2.329 59.541 62.300 -0.717 0.000 0.831 251 V CB 1.266 32.924 31.823 -0.274 0.000 1.000 251 V HN 0.741 nan 8.190 nan 0.000 0.433 252 P HA 0.098 nan 4.420 nan 0.000 0.260 252 P C 1.130 178.300 177.300 -0.216 0.000 1.172 252 P CA 1.585 64.426 63.100 -0.433 0.000 0.760 252 P CB 0.456 32.065 31.700 -0.151 0.000 0.773 253 G N 1.568 110.300 108.800 -0.113 0.000 2.189 253 G HA2 -0.374 3.558 3.960 -0.046 0.000 0.267 253 G HA3 -0.374 3.558 3.960 -0.046 0.000 0.267 253 G C 0.962 175.820 174.900 -0.070 0.000 0.975 253 G CA 0.956 46.021 45.100 -0.059 0.000 0.644 253 G HN 0.826 nan 8.290 nan 0.000 0.537 254 K N -1.156 119.173 120.400 -0.119 0.000 2.403 254 K HA 0.646 4.938 4.320 -0.046 0.000 0.199 254 K C 1.416 177.966 176.600 -0.083 0.000 1.199 254 K CA 2.114 58.346 56.287 -0.091 0.000 0.924 254 K CB 0.085 32.532 32.500 -0.089 0.000 1.137 254 K HN 1.631 nan 8.250 nan 0.000 0.510 255 T N -2.878 111.604 114.554 -0.119 0.000 2.926 255 T HA 0.620 4.943 4.350 -0.046 0.000 0.289 255 T C 0.778 175.501 174.700 0.038 0.000 1.054 255 T CA -0.123 61.943 62.100 -0.058 0.000 1.015 255 T CB 1.478 70.292 68.868 -0.090 0.000 1.167 255 T HN 0.464 nan 8.240 nan 0.000 0.526 256 G N -0.568 108.266 108.800 0.056 0.000 2.569 256 G HA2 0.459 4.391 3.960 -0.046 0.000 0.249 256 G HA3 0.459 4.391 3.960 -0.046 0.000 0.249 256 G C 0.617 175.629 174.900 0.186 0.000 1.216 256 G CA -0.277 44.880 45.100 0.096 0.000 0.845 256 G HN 1.307 nan 8.290 nan 0.000 0.568 257 C N 0.436 119.829 119.300 0.154 0.000 2.365 257 C HA 0.483 4.915 4.460 -0.046 0.000 0.374 257 C C 1.648 176.704 174.990 0.110 0.000 1.318 257 C CA -1.019 58.062 59.018 0.105 0.000 2.239 257 C CB 0.240 27.924 27.740 -0.094 0.000 2.144 257 C HN 0.740 nan 8.230 nan 0.000 0.581 258 Y N 0.587 120.910 120.300 0.039 0.000 2.365 258 Y HA -0.076 4.445 4.550 -0.049 0.000 0.287 258 Y C 2.166 178.071 175.900 0.008 0.000 1.162 258 Y CA 2.354 60.482 58.100 0.046 0.000 1.260 258 Y CB -0.088 38.425 38.460 0.088 0.000 0.976 258 Y HN 0.799 nan 8.280 nan 0.000 0.548 259 E N -2.262 117.962 120.200 0.040 0.000 2.548 259 E HA 0.049 4.371 4.350 -0.046 0.000 0.206 259 E C 1.653 178.232 176.600 -0.035 0.000 1.005 259 E CA -0.201 56.187 56.400 -0.020 0.000 0.951 259 E CB -0.151 29.571 29.700 0.036 0.000 1.035 259 E HN 0.374 nan 8.360 nan 0.000 0.470 260 C N 1.013 120.293 119.300 -0.034 0.000 2.496 260 C HA -0.087 4.345 4.460 -0.046 0.000 0.281 260 C C 2.130 177.097 174.990 -0.037 0.000 1.250 260 C CA 0.748 59.753 59.018 -0.022 0.000 1.717 260 C CB -0.106 27.632 27.740 -0.003 0.000 2.082 260 C HN 0.436 nan 8.230 nan 0.000 0.472 261 Q N 0.465 120.229 119.800 -0.060 0.000 2.360 261 Q HA 0.122 4.435 4.340 -0.046 0.000 0.202 261 Q C 1.020 176.979 176.000 -0.069 0.000 0.915 261 Q CA 0.828 56.597 55.803 -0.057 0.000 0.943 261 Q CB -0.567 28.137 28.738 -0.057 0.000 1.064 261 Q HN 0.737 nan 8.270 nan 0.000 0.511 262 K N 0.000 120.347 120.400 -0.089 0.000 3.777 262 K HA -0.108 4.185 4.320 -0.046 0.000 0.276 262 K C 0.233 176.779 176.600 -0.090 0.000 0.877 262 K CA 1.012 57.244 56.287 -0.091 0.000 0.724 262 K CB -3.019 29.450 32.500 -0.051 0.000 1.589 262 K HN 0.389 nan 8.250 nan 0.000 0.444 273 E N 1.636 121.832 120.200 -0.007 0.000 2.021 273 E HA -0.109 4.213 4.350 -0.046 0.000 0.189 273 E C 1.270 177.865 176.600 -0.009 0.000 0.980 273 E CA 0.729 57.125 56.400 -0.007 0.000 0.803 273 E CB 0.048 29.745 29.700 -0.005 0.000 0.766 273 E HN 0.603 nan 8.360 nan 0.000 0.449 274 N N 0.864 119.559 118.700 -0.008 0.000 2.094 274 N HA -0.191 4.522 4.740 -0.046 0.000 0.191 274 N C 1.733 177.237 175.510 -0.011 0.000 1.023 274 N CA 1.215 54.260 53.050 -0.008 0.000 0.857 274 N CB 0.025 38.508 38.487 -0.007 0.000 1.013 274 N HN 0.140 nan 8.380 nan 0.000 0.426 275 I N 0.973 121.535 120.570 -0.013 0.000 2.235 275 I HA -0.149 3.994 4.170 -0.046 0.000 0.241 275 I C 2.196 178.300 176.117 -0.022 0.000 1.085 275 I CA 1.038 62.328 61.300 -0.016 0.000 1.378 275 I CB -1.601 36.389 38.000 -0.016 0.000 1.076 275 I HN 0.113 nan 8.210 nan 0.000 0.415 276 D N 0.675 121.060 120.400 -0.024 0.000 2.149 276 D HA -0.238 4.374 4.640 -0.046 0.000 0.198 276 D C 2.397 178.676 176.300 -0.035 0.000 0.990 276 D CA 1.985 55.965 54.000 -0.034 0.000 0.839 276 D CB -0.022 40.759 40.800 -0.031 0.000 0.948 276 D HN 0.538 nan 8.370 nan 0.000 0.460 277 H N 0.410 119.465 119.070 -0.025 0.000 2.352 277 H HA -0.035 4.493 4.556 -0.046 0.000 0.299 277 H C 2.156 177.470 175.328 -0.023 0.000 1.097 277 H CA 1.987 58.022 56.048 -0.022 0.000 1.311 277 H CB -0.664 29.090 29.762 -0.014 0.000 1.377 277 H HN 0.233 nan 8.280 nan 0.000 0.504 278 K N -0.268 120.119 120.400 -0.021 0.000 2.103 278 K HA 0.067 4.359 4.320 -0.046 0.000 0.204 278 K C 2.329 178.913 176.600 -0.026 0.000 1.052 278 K CA 1.144 57.419 56.287 -0.019 0.000 0.945 278 K CB 0.027 32.519 32.500 -0.014 0.000 0.722 278 K HN 0.529 nan 8.250 nan 0.000 0.443 279 I N 2.209 122.758 120.570 -0.036 0.000 2.127 279 I HA -0.324 3.818 4.170 -0.046 0.000 0.241 279 I C 2.936 179.012 176.117 -0.067 0.000 1.075 279 I CA 1.998 63.267 61.300 -0.052 0.000 1.334 279 I CB -0.687 37.275 38.000 -0.064 0.000 1.040 279 I HN 0.217 nan 8.210 nan 0.000 0.405 280 K N 0.607 120.963 120.400 -0.073 0.000 2.147 280 K HA -0.147 4.145 4.320 -0.046 0.000 0.205 280 K C 1.969 178.537 176.600 -0.054 0.000 1.049 280 K CA 1.529 57.763 56.287 -0.089 0.000 0.936 280 K CB -1.141 31.309 32.500 -0.084 0.000 0.722 280 K HN 0.240 nan 8.250 nan 0.000 0.446 281 L N 0.130 121.334 121.223 -0.031 0.000 2.056 281 L HA 0.102 4.414 4.340 -0.046 0.000 0.207 281 L C 2.381 179.251 176.870 0.000 0.000 1.078 281 L CA 1.284 56.117 54.840 -0.012 0.000 0.749 281 L CB -0.068 41.987 42.059 -0.007 0.000 0.901 281 L HN 0.432 nan 8.230 nan 0.000 0.433 282 I N -0.541 120.027 120.570 -0.004 0.000 2.163 282 I HA -0.275 3.867 4.170 -0.046 0.000 0.240 282 I C 2.048 178.186 176.117 0.035 0.000 1.081 282 I CA 1.056 62.365 61.300 0.015 0.000 1.353 282 I CB -0.456 37.548 38.000 0.007 0.000 1.054 282 I HN 0.306 nan 8.210 nan 0.000 0.407 283 N N 0.572 119.269 118.700 -0.005 0.000 2.205 283 N HA -0.165 4.547 4.740 -0.046 0.000 0.186 283 N C 2.022 177.564 175.510 0.053 0.000 1.015 283 N CA 1.788 54.830 53.050 -0.014 0.000 0.862 283 N CB -0.339 38.074 38.487 -0.122 0.000 0.986 283 N HN 0.415 nan 8.380 nan 0.000 0.429 284 S N 0.279 115.998 115.700 0.031 0.000 2.428 284 S HA 0.019 4.462 4.470 -0.046 0.000 0.230 284 S C 1.624 176.280 174.600 0.094 0.000 1.014 284 S CA 0.376 58.611 58.200 0.058 0.000 0.957 284 S CB -0.077 63.138 63.200 0.024 0.000 0.784 284 S HN 0.256 nan 8.310 nan 0.000 0.499 285 R N -0.121 120.433 120.500 0.090 0.000 2.313 285 R HA 0.268 4.580 4.340 -0.046 0.000 0.199 285 R C 0.053 176.424 176.300 0.118 0.000 0.958 285 R CA -0.182 55.967 56.100 0.082 0.000 1.047 285 R CB -0.313 30.020 30.300 0.055 0.000 0.955 285 R HN 0.481 nan 8.270 nan 0.000 0.481 286 F N 2.594 122.560 119.950 0.027 0.000 2.607 286 F HA -0.004 4.493 4.527 -0.050 0.000 0.374 286 F C -0.016 175.821 175.800 0.061 0.000 1.104 286 F CA 0.459 58.480 58.000 0.035 0.000 1.296 286 F CB 0.447 39.464 39.000 0.028 0.000 1.085 286 F HN -0.271 nan 8.300 nan 0.000 0.584 287 K N 7.518 127.375 120.400 -0.905 0.000 2.535 287 K HA 0.310 4.602 4.320 -0.046 0.000 0.250 287 K C -2.597 173.366 176.600 -1.061 0.000 0.948 287 K CA -1.847 53.989 56.287 -0.752 0.000 0.796 287 K CB 1.935 34.257 32.500 -0.295 0.000 1.216 287 K HN 0.374 nan 8.250 nan 0.000 0.432 288 P HA 0.029 nan 4.420 nan 0.000 0.269 288 P C -0.708 176.496 177.300 -0.161 0.000 1.209 288 P CA -0.365 62.541 63.100 -0.323 0.000 0.776 288 P CB 0.708 32.496 31.700 0.148 0.000 0.876 289 A N 2.611 125.389 122.820 -0.070 0.000 2.990 289 A HA 0.325 4.617 4.320 -0.046 0.000 0.282 289 A C 0.894 178.427 177.584 -0.085 0.000 1.688 289 A CA -0.326 51.668 52.037 -0.072 0.000 1.391 289 A CB -1.375 17.591 19.000 -0.057 0.000 1.112 289 A HN 0.593 nan 8.150 nan 0.000 0.588 290 T N -1.199 113.290 114.554 -0.109 0.000 2.926 290 T HA 0.489 4.811 4.350 -0.046 0.000 0.307 290 T C -0.599 174.086 174.700 -0.026 0.000 1.059 290 T CA -0.054 61.920 62.100 -0.209 0.000 1.122 290 T CB 0.706 69.471 68.868 -0.173 0.000 0.972 290 T HN 0.625 nan 8.240 nan 0.000 0.545 291 F N 1.161 120.929 119.950 -0.303 0.000 2.722 291 F HA 0.588 5.109 4.527 -0.010 0.000 0.336 291 F C 0.650 176.334 175.800 -0.193 0.000 1.216 291 F CA -1.375 56.510 58.000 -0.190 0.000 1.065 291 F CB 0.654 39.563 39.000 -0.152 0.000 1.325 291 F HN 0.811 nan 8.300 nan 0.000 0.524 292 A N 6.477 129.061 122.820 -0.395 0.000 1.884 292 A HA -0.093 4.200 4.320 -0.046 0.000 0.219 292 A C -0.907 176.390 177.584 -0.479 0.000 1.197 292 A CA 2.335 54.141 52.037 -0.385 0.000 0.637 292 A CB -1.827 17.009 19.000 -0.274 0.000 0.827 292 A HN 0.638 nan 8.150 nan 0.000 0.450 293 P HA -0.143 nan 4.420 nan 0.000 0.217 293 P C 1.579 178.710 177.300 -0.281 0.000 1.151 293 P CA 1.638 64.448 63.100 -0.484 0.000 0.849 293 P CB -0.139 31.199 31.700 -0.603 0.000 0.787 294 V N -0.586 119.183 119.914 -0.242 0.000 2.379 294 V HA -0.209 3.883 4.120 -0.046 0.000 0.245 294 V C 2.338 178.384 176.094 -0.079 0.000 1.044 294 V CA 2.062 64.317 62.300 -0.076 0.000 1.036 294 V CB -1.483 30.340 31.823 0.001 0.000 0.664 294 V HN 0.137 nan 8.190 nan 0.000 0.453 295 N N 1.261 119.852 118.700 -0.181 0.000 2.037 295 N HA -0.232 4.481 4.740 -0.046 0.000 0.196 295 N C 1.563 176.974 175.510 -0.164 0.000 1.034 295 N CA 2.232 55.217 53.050 -0.108 0.000 0.861 295 N CB -0.223 38.153 38.487 -0.186 0.000 1.039 295 N HN 0.462 nan 8.380 nan 0.000 0.427 296 N N -0.453 118.067 118.700 -0.301 0.000 2.270 296 N HA -0.063 4.650 4.740 -0.046 0.000 0.181 296 N C 1.672 177.072 175.510 -0.184 0.000 1.016 296 N CA 0.679 53.500 53.050 -0.381 0.000 0.870 296 N CB -0.457 37.788 38.487 -0.403 0.000 0.979 296 N HN 0.113 nan 8.380 nan 0.000 0.431 297 V N 1.448 121.293 119.914 -0.116 0.000 2.261 297 V HA -0.185 3.907 4.120 -0.046 0.000 0.246 297 V C 2.399 178.450 176.094 -0.072 0.000 1.047 297 V CA 1.836 64.097 62.300 -0.065 0.000 1.015 297 V CB -1.024 30.796 31.823 -0.005 0.000 0.642 297 V HN 0.299 nan 8.190 nan 0.000 0.446 298 A N 0.032 122.851 122.820 -0.001 0.000 1.883 298 A HA -0.186 4.106 4.320 -0.046 0.000 0.217 298 A C 2.407 179.967 177.584 -0.041 0.000 1.186 298 A CA 2.401 54.467 52.037 0.050 0.000 0.624 298 A CB -0.897 18.196 19.000 0.154 0.000 0.822 298 A HN 0.596 nan 8.150 nan 0.000 0.444 299 A N -0.463 122.334 122.820 -0.038 0.000 1.930 299 A HA 0.213 4.505 4.320 -0.046 0.000 0.217 299 A C 2.474 180.020 177.584 -0.064 0.000 1.175 299 A CA 1.980 54.001 52.037 -0.028 0.000 0.627 299 A CB -0.895 18.101 19.000 -0.006 0.000 0.815 299 A HN 1.040 nan 8.150 nan 0.000 0.443 300 A N -0.414 122.346 122.820 -0.101 0.000 1.898 300 A HA 0.050 4.343 4.320 -0.046 0.000 0.216 300 A C 2.123 179.588 177.584 -0.198 0.000 1.181 300 A CA 1.394 53.368 52.037 -0.105 0.000 0.620 300 A CB -0.487 18.460 19.000 -0.088 0.000 0.819 300 A HN 0.448 nan 8.150 nan 0.000 0.442 301 L N -1.063 119.935 121.223 -0.375 0.000 2.179 301 L HA -0.132 4.180 4.340 -0.046 0.000 0.208 301 L C 2.744 179.198 176.870 -0.693 0.000 1.096 301 L CA 0.881 55.299 54.840 -0.703 0.000 0.779 301 L CB -0.505 40.765 42.059 -1.315 0.000 0.922 301 L HN 0.670 nan 8.230 nan 0.000 0.443 302 C N 0.317 119.347 119.300 -0.451 0.000 2.432 302 C HA -0.157 4.276 4.460 -0.046 0.000 0.277 302 C C 3.119 178.080 174.990 -0.048 0.000 1.249 302 C CA 0.994 59.946 59.018 -0.110 0.000 1.725 302 C CB -0.679 27.069 27.740 0.014 0.000 2.028 302 C HN 0.555 nan 8.230 nan 0.000 0.477 303 A N 0.448 123.235 122.820 -0.054 0.000 1.933 303 A HA 0.107 4.399 4.320 -0.046 0.000 0.218 303 A C 2.498 180.078 177.584 -0.006 0.000 1.175 303 A CA 2.277 54.309 52.037 -0.009 0.000 0.628 303 A CB -1.131 17.868 19.000 -0.003 0.000 0.814 303 A HN 0.947 nan 8.150 nan 0.000 0.444 304 A N -0.067 122.721 122.820 -0.054 0.000 1.902 304 A HA -0.189 4.104 4.320 -0.046 0.000 0.217 304 A C 1.788 179.372 177.584 -0.000 0.000 1.181 304 A CA 1.997 54.015 52.037 -0.031 0.000 0.623 304 A CB -0.592 18.363 19.000 -0.075 0.000 0.818 304 A HN 0.433 nan 8.150 nan 0.000 0.443 305 D N -0.645 119.756 120.400 0.000 0.000 2.178 305 D HA -0.061 4.551 4.640 -0.046 0.000 0.202 305 D C 1.994 178.339 176.300 0.076 0.000 0.974 305 D CA 1.075 55.104 54.000 0.048 0.000 0.841 305 D CB -0.145 40.719 40.800 0.107 0.000 0.953 305 D HN 0.205 nan 8.370 nan 0.000 0.478 306 V N 0.708 120.668 119.914 0.077 0.000 2.307 306 V HA -0.184 3.908 4.120 -0.046 0.000 0.245 306 V C 2.439 178.620 176.094 0.145 0.000 1.045 306 V CA 1.032 63.406 62.300 0.123 0.000 1.024 306 V CB -0.299 31.583 31.823 0.098 0.000 0.651 306 V HN 0.203 nan 8.190 nan 0.000 0.449 307 I N -0.356 120.281 120.570 0.112 0.000 2.208 307 I HA -0.287 3.856 4.170 -0.046 0.000 0.245 307 I C 2.561 178.749 176.117 0.118 0.000 1.097 307 I CA 1.753 63.140 61.300 0.144 0.000 1.363 307 I CB -0.384 37.734 38.000 0.197 0.000 1.051 307 I HN 0.273 nan 8.210 nan 0.000 0.413 308 K N 0.159 120.556 120.400 -0.005 0.000 2.025 308 K HA -0.185 4.107 4.320 -0.046 0.000 0.207 308 K C 2.113 178.607 176.600 -0.176 0.000 1.049 308 K CA 1.538 57.642 56.287 -0.306 0.000 0.933 308 K CB -0.340 31.944 32.500 -0.361 0.000 0.714 308 K HN 0.128 nan 8.250 nan 0.000 0.438 309 F N 1.941 121.801 119.950 -0.149 0.000 2.065 309 F HA -0.224 4.274 4.527 -0.047 0.000 0.298 309 F C 1.828 177.572 175.800 -0.095 0.000 1.112 309 F CA 1.558 59.489 58.000 -0.114 0.000 1.212 309 F CB -0.160 38.795 39.000 -0.075 0.000 0.975 309 F HN -0.088 nan 8.300 nan 0.000 0.476 310 I N -0.098 120.425 120.570 -0.079 0.000 2.353 310 I HA -0.145 3.997 4.170 -0.046 0.000 0.248 310 I C 2.643 178.658 176.117 -0.171 0.000 1.119 310 I CA 1.285 62.484 61.300 -0.168 0.000 1.417 310 I CB -1.207 36.797 38.000 0.008 0.000 1.078 310 I HN 0.310 nan 8.210 nan 0.000 0.421 311 G N -0.195 108.553 108.800 -0.088 0.000 2.511 311 G HA2 -0.138 3.794 3.960 -0.046 0.000 0.217 311 G HA3 -0.138 3.794 3.960 -0.046 0.000 0.217 311 G C 1.099 175.973 174.900 -0.043 0.000 1.133 311 G CA 0.241 45.324 45.100 -0.028 0.000 0.792 311 G HN 0.350 nan 8.290 nan 0.000 0.539 312 K N -2.049 118.243 120.400 -0.179 0.000 3.472 312 K HA -0.297 3.996 4.320 -0.046 0.000 0.315 312 K C 1.176 177.679 176.600 -0.163 0.000 1.320 312 K CA 1.231 57.394 56.287 -0.207 0.000 0.962 312 K CB -1.804 30.580 32.500 -0.192 0.000 1.251 312 K HN 0.756 nan 8.250 nan 0.000 0.443 313 Y N -2.204 117.987 120.300 -0.182 0.000 2.510 313 Y HA 0.435 4.955 4.550 -0.050 0.000 0.273 313 Y C 0.645 176.447 175.900 -0.163 0.000 1.119 313 Y CA 0.172 58.166 58.100 -0.176 0.000 1.286 313 Y CB 0.623 38.968 38.460 -0.193 0.000 1.061 313 Y HN 0.015 nan 8.280 nan 0.000 0.542 314 S N 0.071 115.388 115.700 -0.639 0.000 2.570 314 S HA 0.305 4.747 4.470 -0.046 0.000 0.270 314 S C -1.575 172.818 174.600 -0.345 0.000 1.149 314 S CA -0.936 56.988 58.200 -0.460 0.000 0.837 314 S CB 1.145 63.908 63.200 -0.727 0.000 1.124 314 S HN 0.232 nan 8.310 nan 0.000 0.465 315 E N 2.687 122.780 120.200 -0.177 0.000 2.257 315 E HA 0.291 4.614 4.350 -0.046 0.000 0.278 315 E C -2.408 174.142 176.600 -0.083 0.000 1.049 315 E CA -1.894 54.445 56.400 -0.101 0.000 0.876 315 E CB 0.280 29.956 29.700 -0.041 0.000 1.035 315 E HN 0.358 nan 8.360 nan 0.000 0.419 316 P HA -0.014 nan 4.420 nan 0.000 0.265 316 P C 0.892 178.215 177.300 0.039 0.000 1.187 316 P CA 0.111 63.216 63.100 0.008 0.000 0.766 316 P CB 0.621 32.348 31.700 0.046 0.000 0.820 317 L N 1.677 122.961 121.223 0.102 0.000 2.201 317 L HA -0.132 4.180 4.340 -0.046 0.000 0.212 317 L C 1.776 178.674 176.870 0.047 0.000 1.105 317 L CA 1.898 56.808 54.840 0.116 0.000 0.775 317 L CB -0.638 41.567 42.059 0.243 0.000 0.913 317 L HN 0.445 nan 8.230 nan 0.000 0.440 318 S N -0.908 114.825 115.700 0.055 0.000 2.597 318 S HA 0.217 4.659 4.470 -0.046 0.000 0.224 318 S C 0.572 175.132 174.600 -0.067 0.000 0.955 318 S CA -0.526 57.634 58.200 -0.067 0.000 0.933 318 S CB -0.519 62.629 63.200 -0.087 0.000 0.788 318 S HN 0.175 nan 8.310 nan 0.000 0.488 319 L N 2.743 123.939 121.223 -0.045 0.000 2.559 319 L HA 0.143 4.455 4.340 -0.046 0.000 0.274 319 L C 0.512 177.345 176.870 -0.061 0.000 1.205 319 L CA -0.106 54.698 54.840 -0.060 0.000 0.907 319 L CB -0.322 41.713 42.059 -0.039 0.000 1.153 319 L HN 0.329 nan 8.230 nan 0.000 0.490 320 N N 1.787 120.450 118.700 -0.062 0.000 2.753 320 N HA -0.196 4.516 4.740 -0.046 0.000 0.251 320 N C -0.560 174.909 175.510 -0.068 0.000 1.097 320 N CA 1.251 54.270 53.050 -0.051 0.000 0.786 320 N CB -0.682 37.779 38.487 -0.043 0.000 1.137 320 N HN 0.643 nan 8.380 nan 0.000 0.566 321 K N 0.057 120.403 120.400 -0.089 0.000 2.525 321 K HA 0.357 4.649 4.320 -0.046 0.000 0.254 321 K C -0.377 176.130 176.600 -0.155 0.000 0.934 321 K CA -0.602 55.611 56.287 -0.124 0.000 0.802 321 K CB 2.618 35.032 32.500 -0.143 0.000 1.295 321 K HN 0.042 nan 8.250 nan 0.000 0.433 322 R N 3.900 124.312 120.500 -0.147 0.000 2.229 322 R HA 0.404 4.716 4.340 -0.046 0.000 0.332 322 R C -0.964 175.213 176.300 -0.206 0.000 0.989 322 R CA -0.331 55.678 56.100 -0.151 0.000 0.842 322 R CB 0.373 30.631 30.300 -0.071 0.000 1.119 322 R HN 0.551 nan 8.270 nan 0.000 0.456 323 I N 3.325 123.675 120.570 -0.366 0.000 2.377 323 I HA 0.409 4.551 4.170 -0.046 0.000 0.293 323 I C 0.511 176.551 176.117 -0.128 0.000 0.987 323 I CA -0.789 60.312 61.300 -0.332 0.000 1.185 323 I CB 2.193 39.810 38.000 -0.638 0.000 1.341 323 I HN 0.707 nan 8.210 nan 0.000 0.455 324 G N 6.936 115.792 108.800 0.094 0.000 2.470 324 G HA2 0.726 4.659 3.960 -0.046 0.000 0.320 324 G HA3 0.726 4.659 3.960 -0.046 0.000 0.320 324 G C -0.748 174.386 174.900 0.389 0.000 1.245 324 G CA -0.450 44.751 45.100 0.169 0.000 0.935 324 G HN 0.483 nan 8.290 nan 0.000 0.476 325 I N 2.385 123.135 120.570 0.301 0.000 2.355 325 I HA 0.250 4.392 4.170 -0.046 0.000 0.288 325 I C 0.009 176.340 176.117 0.355 0.000 0.999 325 I CA -0.758 60.782 61.300 0.400 0.000 1.163 325 I CB 1.405 39.581 38.000 0.294 0.000 1.316 325 I HN 0.378 nan 8.210 nan 0.000 0.454 326 W N 4.244 125.607 121.300 0.104 0.000 2.150 326 W HA 0.038 4.663 4.660 -0.058 0.000 0.341 326 W C 1.260 177.833 176.519 0.090 0.000 1.276 326 W CA -0.122 57.277 57.345 0.090 0.000 1.238 326 W CB 1.184 30.686 29.460 0.070 0.000 1.128 326 W HN 0.617 nan 8.180 nan 0.000 0.581 327 S N -1.009 114.843 115.700 0.254 0.000 2.524 327 S HA -0.108 4.334 4.470 -0.046 0.000 0.222 327 S C 0.584 175.295 174.600 0.185 0.000 1.040 327 S CA 0.395 58.716 58.200 0.201 0.000 0.915 327 S CB -0.044 63.268 63.200 0.187 0.000 0.831 327 S HN 0.535 nan 8.310 nan 0.000 0.492 328 D N 0.398 120.915 120.400 0.196 0.000 2.363 328 D HA 0.325 4.937 4.640 -0.046 0.000 0.214 328 D C 0.231 176.626 176.300 0.160 0.000 1.093 328 D CA -0.116 53.973 54.000 0.149 0.000 0.837 328 D CB 0.086 40.953 40.800 0.111 0.000 0.948 328 D HN 0.539 nan 8.370 nan 0.000 0.507 329 E N -0.311 120.011 120.200 0.204 0.000 2.392 329 E HA 0.364 4.687 4.350 -0.046 0.000 0.279 329 E C -1.043 175.629 176.600 0.120 0.000 0.964 329 E CA -0.840 55.638 56.400 0.130 0.000 0.777 329 E CB 2.090 31.847 29.700 0.096 0.000 1.249 329 E HN -0.027 nan 8.360 nan 0.000 0.449 330 I N 3.249 123.849 120.570 0.049 0.000 2.278 330 I HA 0.251 4.393 4.170 -0.046 0.000 0.296 330 I C -0.108 175.999 176.117 -0.016 0.000 1.121 330 I CA 0.378 61.704 61.300 0.043 0.000 1.267 330 I CB 0.091 38.108 38.000 0.029 0.000 1.447 330 I HN 0.152 nan 8.210 nan 0.000 0.509 331 K N 6.848 127.258 120.400 0.016 0.000 2.570 331 K HA 0.526 4.819 4.320 -0.046 0.000 0.256 331 K C -1.943 174.708 176.600 0.085 0.000 0.939 331 K CA -0.608 55.604 56.287 -0.125 0.000 0.833 331 K CB 2.452 34.604 32.500 -0.581 0.000 1.318 331 K HN 0.512 nan 8.250 nan 0.000 0.433 332 I N 3.138 123.750 120.570 0.069 0.000 2.498 332 I HA 0.436 4.578 4.170 -0.046 0.000 0.290 332 I C -1.594 174.632 176.117 0.182 0.000 1.032 332 I CA -0.642 60.789 61.300 0.220 0.000 1.073 332 I CB 1.541 39.652 38.000 0.185 0.000 1.251 332 I HN 0.841 nan 8.210 nan 0.000 0.426 333 H N 4.622 123.812 119.070 0.201 0.000 2.806 333 H HA 0.556 5.083 4.556 -0.049 0.000 0.367 333 H C -1.613 173.790 175.328 0.125 0.000 1.136 333 H CA -0.316 55.802 56.048 0.118 0.000 1.178 333 H CB 2.084 31.898 29.762 0.086 0.000 1.718 333 H HN 0.426 nan 8.280 nan 0.000 0.540 334 S N 2.852 118.154 115.700 -0.662 0.000 2.473 334 S HA 0.364 4.806 4.470 -0.046 0.000 0.307 334 S C -1.215 173.075 174.600 -0.517 0.000 1.094 334 S CA -0.727 57.215 58.200 -0.431 0.000 1.070 334 S CB 0.802 63.840 63.200 -0.270 0.000 1.019 334 S HN 0.691 nan 8.310 nan 0.000 0.480 335 Q N 3.084 122.739 119.800 -0.241 0.000 2.314 335 Q HA 0.307 4.619 4.340 -0.046 0.000 0.259 335 Q C -0.272 175.658 176.000 -0.116 0.000 0.951 335 Q CA -0.662 55.062 55.803 -0.132 0.000 0.909 335 Q CB 1.029 29.735 28.738 -0.053 0.000 1.236 335 Q HN 0.619 nan 8.270 nan 0.000 0.444 336 N N 3.672 122.317 118.700 -0.092 0.000 2.440 336 N HA -0.025 4.688 4.740 -0.046 0.000 0.265 336 N C -0.450 175.017 175.510 -0.071 0.000 1.239 336 N CA 0.634 53.639 53.050 -0.074 0.000 0.909 336 N CB 0.607 39.063 38.487 -0.053 0.000 1.066 336 N HN 0.657 nan 8.380 nan 0.000 0.474 337 M N 2.871 122.430 119.600 -0.069 0.000 2.959 337 M HA 0.203 4.655 4.480 -0.046 0.000 0.337 337 M C 0.867 177.148 176.300 -0.033 0.000 1.220 337 M CA -0.578 54.685 55.300 -0.061 0.000 0.893 337 M CB 0.212 32.775 32.600 -0.062 0.000 1.322 337 M HN 0.362 nan 8.290 nan 0.000 0.519 338 G N 1.251 110.032 108.800 -0.031 0.000 2.667 338 G HA2 0.249 4.181 3.960 -0.046 0.000 0.250 338 G HA3 0.249 4.181 3.960 -0.046 0.000 0.250 338 G C -0.025 174.872 174.900 -0.005 0.000 1.212 338 G CA -0.385 44.704 45.100 -0.018 0.000 0.874 338 G HN 0.471 nan 8.290 nan 0.000 0.561 339 R N -0.402 120.099 120.500 0.002 0.000 2.484 339 R HA 0.290 4.602 4.340 -0.046 0.000 0.293 339 R C 0.103 176.407 176.300 0.007 0.000 1.023 339 R CA 0.399 56.507 56.100 0.014 0.000 1.037 339 R CB 0.331 30.639 30.300 0.013 0.000 0.951 339 R HN 0.362 nan 8.270 nan 0.000 0.418 340 S N 5.394 121.100 115.700 0.011 0.000 2.530 340 S HA 0.421 4.863 4.470 -0.046 0.000 0.322 340 S C -1.901 172.704 174.600 0.008 0.000 1.085 340 S CA -1.835 56.367 58.200 0.004 0.000 1.096 340 S CB 1.388 64.587 63.200 -0.002 0.000 0.988 340 S HN 0.576 nan 8.310 nan 0.000 0.466 341 P HA -0.012 nan 4.420 nan 0.000 0.219 341 P C 0.793 178.096 177.300 0.005 0.000 1.150 341 P CA 0.486 63.590 63.100 0.006 0.000 0.814 341 P CB 0.226 31.928 31.700 0.004 0.000 0.787 342 V N -0.576 119.340 119.914 0.002 0.000 3.170 342 V HA 0.157 4.250 4.120 -0.046 0.000 0.354 342 V C 0.441 176.536 176.094 0.000 0.000 1.350 342 V CA -0.698 61.603 62.300 0.001 0.000 1.244 342 V CB -1.336 30.487 31.823 -0.000 0.000 1.222 342 V HN 0.113 nan 8.190 nan 0.000 0.478 343 C N -0.307 118.994 119.300 0.002 0.000 2.689 343 C HA 0.234 4.666 4.460 -0.046 0.000 0.409 343 C C 2.249 177.240 174.990 0.002 0.000 1.293 343 C CA 0.674 59.693 59.018 0.002 0.000 2.136 343 C CB 1.104 28.848 27.740 0.006 0.000 2.719 343 C HN 0.609 nan 8.230 nan 0.000 0.644 344 S N 1.868 117.568 115.700 -0.000 0.000 2.501 344 S HA -0.012 4.430 4.470 -0.046 0.000 0.220 344 S C 1.395 175.993 174.600 -0.003 0.000 0.997 344 S CA 0.641 58.840 58.200 -0.001 0.000 0.919 344 S CB 0.124 63.322 63.200 -0.003 0.000 0.778 344 S HN 0.749 nan 8.310 nan 0.000 0.523 345 V N 0.435 120.348 119.914 -0.002 0.000 2.690 345 V HA 0.114 4.206 4.120 -0.046 0.000 0.240 345 V C 1.357 177.450 176.094 -0.001 0.000 1.078 345 V CA 0.978 63.275 62.300 -0.006 0.000 1.102 345 V CB 0.134 31.950 31.823 -0.011 0.000 0.800 345 V HN 0.733 nan 8.190 nan 0.000 0.479 346 C N -1.396 117.908 119.300 0.008 0.000 3.959 346 C HA 0.945 5.377 4.460 -0.046 0.000 0.311 346 C C 0.880 175.884 174.990 0.024 0.000 3.901 346 C CA -0.300 58.732 59.018 0.023 0.000 1.701 346 C CB 0.738 28.506 27.740 0.047 0.000 4.451 346 C HN 1.202 nan 8.230 nan 0.000 0.532 347 G N 0.000 108.820 108.800 0.033 0.000 5.446 347 G HA2 0.000 3.932 3.960 -0.046 0.000 0.244 347 G HA3 0.000 3.932 3.960 -0.046 0.000 0.244 347 G CA 0.000 45.115 45.100 0.025 0.000 0.502 347 G HN 0.000 nan 8.290 nan 0.000 0.925