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 1aax_1_A DATA FIRST_RESID 2 DATA SEQUENCE EMEKEFEQID KSGSWAAIYQ DIRHEASDFP CRVAKLPKNK NRNRYRDVSP DATA SEQUENCE FDHSRIKLHQ EDNDYINASL IKMEEAQRSY ILTQGPLPNT CGHFWEMVWE DATA SEQUENCE QKSRGVVMLN RVMEKGSLKC AQYWPQKEEK EMIFEDTNLK LTLISEDIKS DATA SEQUENCE YYTVRQLELE NLTTQETREI LHFHYTTWPD FGVPESPASF LNFLFKVRES DATA SEQUENCE GSLSPEHGPV VVHSSAGIGR SGTFCLADTC LLLMDKRKDP SSVDIKKVLL DATA SEQUENCE EMRKFRMGLI QTADQLRFSY LAVIEGAKFI MGDSSVQDQW KELSHED 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 2 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.678 176.600 0.129 0.000 1.382 2 E CA 0.000 56.449 56.400 0.082 0.000 0.976 2 E CB 0.000 29.739 29.700 0.065 0.000 0.812 3 M N 2.508 122.197 119.600 0.147 0.000 2.103 3 M HA -0.234 4.247 4.480 0.001 0.000 0.255 3 M C 1.507 178.005 176.300 0.330 0.000 1.074 3 M CA 2.379 57.836 55.300 0.261 0.000 1.090 3 M CB -0.349 32.326 32.600 0.126 0.000 1.325 3 M HN 0.505 nan 8.290 nan 0.000 0.403 4 E N 0.723 121.043 120.200 0.201 0.000 2.047 4 E HA -0.209 4.142 4.350 0.001 0.000 0.191 4 E C 2.153 178.882 176.600 0.216 0.000 0.987 4 E CA 1.549 58.065 56.400 0.192 0.000 0.799 4 E CB -0.030 29.727 29.700 0.095 0.000 0.752 4 E HN 0.659 nan 8.360 nan 0.000 0.449 5 K N 0.794 121.285 120.400 0.151 0.000 2.002 5 K HA -0.242 4.079 4.320 0.001 0.000 0.209 5 K C 2.205 178.872 176.600 0.112 0.000 1.048 5 K CA 1.813 58.167 56.287 0.112 0.000 0.930 5 K CB -0.129 32.416 32.500 0.076 0.000 0.714 5 K HN 0.091 nan 8.250 nan 0.000 0.438 6 E N -0.340 119.938 120.200 0.131 0.000 2.110 6 E HA -0.226 4.124 4.350 0.001 0.000 0.193 6 E C 1.886 178.510 176.600 0.040 0.000 0.988 6 E CA 1.164 57.612 56.400 0.080 0.000 0.804 6 E CB -0.211 29.571 29.700 0.138 0.000 0.745 6 E HN 0.403 nan 8.360 nan 0.000 0.458 7 F N 1.671 121.652 119.950 0.052 0.000 2.126 7 F HA -0.197 4.330 4.527 0.001 0.000 0.299 7 F C 2.157 177.974 175.800 0.027 0.000 1.096 7 F CA 1.873 59.902 58.000 0.048 0.000 1.255 7 F CB -0.023 39.098 39.000 0.203 0.000 0.997 7 F HN 0.024 nan 8.300 nan 0.000 0.479 8 E N 0.212 120.521 120.200 0.182 0.000 2.031 8 E HA -0.257 4.094 4.350 0.001 0.000 0.193 8 E C 2.290 178.845 176.600 -0.075 0.000 0.994 8 E CA 1.509 57.955 56.400 0.077 0.000 0.800 8 E CB -0.556 29.211 29.700 0.112 0.000 0.752 8 E HN 0.464 nan 8.360 nan 0.000 0.447 9 Q N 0.592 120.338 119.800 -0.089 0.000 2.061 9 Q HA -0.200 4.140 4.340 0.001 0.000 0.204 9 Q C 2.250 178.095 176.000 -0.258 0.000 0.984 9 Q CA 1.757 57.478 55.803 -0.138 0.000 0.846 9 Q CB -0.377 28.295 28.738 -0.110 0.000 0.902 9 Q HN 0.415 nan 8.270 nan 0.000 0.421 10 I N 0.965 121.277 120.570 -0.430 0.000 2.226 10 I HA -0.253 3.917 4.170 0.001 0.000 0.245 10 I C 2.110 177.831 176.117 -0.661 0.000 1.100 10 I CA 1.469 62.334 61.300 -0.726 0.000 1.374 10 I CB -0.396 36.778 38.000 -1.377 0.000 1.057 10 I HN 0.190 nan 8.210 nan 0.000 0.413 11 D N 1.004 121.108 120.400 -0.494 0.000 2.084 11 D HA -0.166 4.475 4.640 0.001 0.000 0.194 11 D C 2.102 178.323 176.300 -0.131 0.000 0.990 11 D CA 1.280 55.155 54.000 -0.209 0.000 0.826 11 D CB 0.060 40.726 40.800 -0.223 0.000 0.971 11 D HN -0.025 nan 8.370 nan 0.000 0.453 12 K N -0.148 120.175 120.400 -0.129 0.000 2.209 12 K HA 0.060 4.381 4.320 0.001 0.000 0.204 12 K C 2.075 178.621 176.600 -0.089 0.000 1.048 12 K CA 0.651 56.891 56.287 -0.079 0.000 0.940 12 K CB -0.170 32.294 32.500 -0.060 0.000 0.729 12 K HN -0.014 nan 8.250 nan 0.000 0.451 13 S N -1.009 114.607 115.700 -0.139 0.000 2.478 13 S HA 0.120 4.590 4.470 0.001 0.000 0.222 13 S C 1.120 175.650 174.600 -0.117 0.000 1.008 13 S CA 0.605 58.728 58.200 -0.129 0.000 0.928 13 S CB 0.217 63.318 63.200 -0.165 0.000 0.781 13 S HN 0.486 nan 8.310 nan 0.000 0.518 14 G N 2.078 110.799 108.800 -0.132 0.000 2.198 14 G HA2 -0.264 3.697 3.960 0.001 0.000 0.257 14 G HA3 -0.264 3.697 3.960 0.001 0.000 0.257 14 G C 0.356 175.199 174.900 -0.095 0.000 1.042 14 G CA 0.416 45.476 45.100 -0.066 0.000 0.791 14 G HN 0.714 nan 8.290 nan 0.000 0.502 15 S N -1.739 113.817 115.700 -0.240 0.000 2.573 15 S HA 0.289 4.760 4.470 0.001 0.000 0.244 15 S C 1.265 175.704 174.600 -0.269 0.000 0.984 15 S CA 0.105 58.166 58.200 -0.231 0.000 1.001 15 S CB -0.263 62.789 63.200 -0.246 0.000 0.788 15 S HN 0.522 nan 8.310 nan 0.000 0.456 16 W N 1.714 122.966 121.300 -0.081 0.000 2.402 16 W HA 0.081 4.741 4.660 0.001 0.000 0.286 16 W C 2.581 179.120 176.519 0.034 0.000 1.221 16 W CA 0.698 58.007 57.345 -0.060 0.000 1.257 16 W CB -0.236 29.167 29.460 -0.096 0.000 1.120 16 W HN 0.503 nan 8.180 nan 0.000 0.551 17 A N 0.425 123.383 122.820 0.230 0.000 1.877 17 A HA -0.081 4.239 4.320 0.001 0.000 0.216 17 A C 2.055 179.741 177.584 0.169 0.000 1.186 17 A CA 2.316 54.478 52.037 0.207 0.000 0.620 17 A CB -1.275 17.804 19.000 0.132 0.000 0.822 17 A HN 0.181 nan 8.150 nan 0.000 0.443 18 A N -0.078 122.785 122.820 0.073 0.000 1.873 18 A HA -0.023 4.298 4.320 0.001 0.000 0.215 18 A C 2.073 179.673 177.584 0.027 0.000 1.186 18 A CA 1.472 53.524 52.037 0.024 0.000 0.616 18 A CB -0.505 18.478 19.000 -0.029 0.000 0.823 18 A HN 0.416 nan 8.150 nan 0.000 0.442 19 I N -1.443 119.136 120.570 0.015 0.000 2.163 19 I HA -0.246 3.925 4.170 0.001 0.000 0.243 19 I C 2.484 178.693 176.117 0.153 0.000 1.085 19 I CA 1.856 63.172 61.300 0.027 0.000 1.347 19 I CB -1.189 36.760 38.000 -0.085 0.000 1.044 19 I HN 0.565 nan 8.210 nan 0.000 0.408 20 Y N 2.183 122.558 120.300 0.125 0.000 2.224 20 Y HA -0.236 4.315 4.550 0.001 0.000 0.289 20 Y C 2.692 178.661 175.900 0.114 0.000 1.146 20 Y CA 1.562 59.755 58.100 0.154 0.000 1.182 20 Y CB -0.302 38.266 38.460 0.180 0.000 0.983 20 Y HN 0.175 nan 8.280 nan 0.000 0.524 21 Q N 0.218 120.001 119.800 -0.027 0.000 2.167 21 Q HA -0.162 4.179 4.340 0.001 0.000 0.202 21 Q C 1.744 177.704 176.000 -0.067 0.000 0.970 21 Q CA 1.579 57.321 55.803 -0.101 0.000 0.855 21 Q CB -0.401 28.337 28.738 -0.000 0.000 0.911 21 Q HN 0.567 nan 8.270 nan 0.000 0.438 22 D N 0.334 120.718 120.400 -0.026 0.000 2.144 22 D HA -0.076 4.564 4.640 0.001 0.000 0.199 22 D C 1.992 178.307 176.300 0.024 0.000 0.984 22 D CA 0.613 54.613 54.000 -0.001 0.000 0.834 22 D CB -0.102 40.694 40.800 -0.008 0.000 0.955 22 D HN 0.250 nan 8.370 nan 0.000 0.465 23 I N 0.727 121.289 120.570 -0.012 0.000 2.226 23 I HA -0.234 3.937 4.170 0.001 0.000 0.245 23 I C 2.456 178.540 176.117 -0.055 0.000 1.100 23 I CA 0.971 62.267 61.300 -0.006 0.000 1.374 23 I CB -0.089 37.934 38.000 0.038 0.000 1.057 23 I HN -0.078 nan 8.210 nan 0.000 0.413 24 R N -0.533 119.865 120.500 -0.170 0.000 2.096 24 R HA -0.208 4.133 4.340 0.001 0.000 0.235 24 R C 2.371 178.645 176.300 -0.044 0.000 1.127 24 R CA 1.225 57.240 56.100 -0.143 0.000 0.968 24 R CB -0.656 29.512 30.300 -0.221 0.000 0.861 24 R HN 0.504 nan 8.270 nan 0.000 0.440 25 H N 1.224 120.241 119.070 -0.089 0.000 2.423 25 H HA -0.072 4.485 4.556 0.001 0.000 0.297 25 H C 0.941 176.238 175.328 -0.051 0.000 1.075 25 H CA 1.443 57.455 56.048 -0.060 0.000 1.342 25 H CB 0.421 30.152 29.762 -0.051 0.000 1.395 25 H HN 0.331 nan 8.280 nan 0.000 0.530 26 E N 0.235 120.449 120.200 0.024 0.000 2.447 26 E HA 0.209 4.559 4.350 0.001 0.000 0.195 26 E C 0.756 177.323 176.600 -0.054 0.000 1.028 26 E CA 0.050 56.443 56.400 -0.013 0.000 0.876 26 E CB 0.442 30.166 29.700 0.041 0.000 0.885 26 E HN 0.326 nan 8.360 nan 0.000 0.500 27 A N 1.506 124.297 122.820 -0.048 0.000 2.520 27 A HA 0.096 4.417 4.320 0.001 0.000 0.235 27 A C 0.482 178.004 177.584 -0.103 0.000 1.065 27 A CA -0.143 51.875 52.037 -0.032 0.000 0.764 27 A CB 0.289 19.293 19.000 0.007 0.000 1.002 27 A HN 0.082 nan 8.150 nan 0.000 0.502 28 S N 0.512 116.141 115.700 -0.117 0.000 2.573 28 S HA 0.274 4.745 4.470 0.001 0.000 0.277 28 S C -0.127 174.205 174.600 -0.446 0.000 1.346 28 S CA 0.103 58.073 58.200 -0.385 0.000 1.034 28 S CB 0.455 63.404 63.200 -0.418 0.000 0.879 28 S HN 0.722 nan 8.310 nan 0.000 0.528 29 D N 0.815 120.747 120.400 -0.781 0.000 2.476 29 D HA 0.488 5.129 4.640 0.001 0.000 0.251 29 D C -1.521 174.292 176.300 -0.813 0.000 1.291 29 D CA -0.345 53.340 54.000 -0.525 0.000 0.939 29 D CB 0.281 40.913 40.800 -0.282 0.000 1.221 29 D HN 0.174 nan 8.370 nan 0.000 0.567 30 F N 2.860 122.475 119.950 -0.559 0.000 2.579 30 F HA 0.583 5.111 4.527 0.001 0.000 0.324 30 F C -1.640 174.077 175.800 -0.137 0.000 1.058 30 F CA -1.897 55.809 58.000 -0.491 0.000 0.944 30 F CB 1.324 39.837 39.000 -0.813 0.000 1.245 30 F HN 0.086 nan 8.300 nan 0.000 0.477 31 P HA 0.165 nan 4.420 nan 0.000 0.274 31 P C -0.781 176.690 177.300 0.285 0.000 1.231 31 P CA -0.236 62.981 63.100 0.196 0.000 0.790 31 P CB 1.047 32.824 31.700 0.128 0.000 0.951 32 C N 2.440 121.880 119.300 0.233 0.000 2.955 32 C HA 0.292 4.753 4.460 0.001 0.000 0.229 32 C C 2.068 177.124 174.990 0.109 0.000 1.842 32 C CA -0.400 58.745 59.018 0.211 0.000 1.539 32 C CB -1.123 26.744 27.740 0.211 0.000 2.869 32 C HN 0.675 nan 8.230 nan 0.000 0.503 33 R N 0.618 121.172 120.500 0.090 0.000 2.083 33 R HA -0.112 4.229 4.340 0.001 0.000 0.237 33 R C 1.952 178.249 176.300 -0.006 0.000 1.137 33 R CA 1.568 57.692 56.100 0.039 0.000 0.951 33 R CB -0.205 30.119 30.300 0.040 0.000 0.851 33 R HN 0.486 nan 8.270 nan 0.000 0.434 34 V N 0.957 120.873 119.914 0.004 0.000 2.343 34 V HA -0.238 3.883 4.120 0.001 0.000 0.247 34 V C 2.475 178.393 176.094 -0.292 0.000 1.051 34 V CA 1.889 64.148 62.300 -0.068 0.000 1.036 34 V CB -0.798 31.049 31.823 0.041 0.000 0.654 34 V HN 0.410 nan 8.190 nan 0.000 0.451 35 A N -0.376 122.310 122.820 -0.224 0.000 1.940 35 A HA -0.191 4.130 4.320 0.001 0.000 0.219 35 A C 2.118 179.520 177.584 -0.304 0.000 1.176 35 A CA 1.552 53.348 52.037 -0.402 0.000 0.631 35 A CB -0.330 18.688 19.000 0.029 0.000 0.814 35 A HN 0.413 nan 8.150 nan 0.000 0.446 36 K N -0.216 120.099 120.400 -0.142 0.000 2.487 36 K HA 0.243 4.564 4.320 0.001 0.000 0.192 36 K C 0.151 176.694 176.600 -0.096 0.000 1.027 36 K CA -0.088 56.147 56.287 -0.087 0.000 1.054 36 K CB -0.408 32.078 32.500 -0.024 0.000 0.824 36 K HN 0.474 nan 8.250 nan 0.000 0.510 37 L N 1.927 123.064 121.223 -0.143 0.000 2.485 37 L HA -0.011 4.330 4.340 0.001 0.000 0.275 37 L C -1.152 175.662 176.870 -0.093 0.000 1.207 37 L CA -1.115 53.662 54.840 -0.105 0.000 0.855 37 L CB 0.217 42.208 42.059 -0.115 0.000 1.114 37 L HN -0.118 nan 8.230 nan 0.000 0.485 38 P HA -0.219 nan 4.420 nan 0.000 0.216 38 P C 1.142 178.420 177.300 -0.038 0.000 1.153 38 P CA 1.397 64.475 63.100 -0.037 0.000 0.858 38 P CB 0.073 31.760 31.700 -0.022 0.000 0.789 39 K N -1.368 119.008 120.400 -0.040 0.000 2.360 39 K HA -0.077 4.243 4.320 0.001 0.000 0.201 39 K C 1.066 177.647 176.600 -0.032 0.000 1.046 39 K CA 1.361 57.633 56.287 -0.026 0.000 0.945 39 K CB -0.563 31.926 32.500 -0.018 0.000 0.750 39 K HN 0.076 nan 8.250 nan 0.000 0.464 40 N N 0.746 119.393 118.700 -0.088 0.000 2.236 40 N HA 0.005 4.745 4.740 0.001 0.000 0.196 40 N C 0.907 176.382 175.510 -0.058 0.000 1.114 40 N CA 0.073 53.055 53.050 -0.112 0.000 0.859 40 N CB 0.370 38.608 38.487 -0.415 0.000 0.982 40 N HN 0.124 nan 8.380 nan 0.000 0.493 41 K N 2.309 122.685 120.400 -0.040 0.000 2.059 41 K HA -0.152 4.169 4.320 0.001 0.000 0.212 41 K C 1.101 177.711 176.600 0.015 0.000 1.050 41 K CA 1.330 57.609 56.287 -0.013 0.000 0.927 41 K CB -0.546 31.950 32.500 -0.007 0.000 0.714 41 K HN 0.595 nan 8.250 nan 0.000 0.447 42 N N -0.419 118.298 118.700 0.027 0.000 2.521 42 N HA -0.068 4.673 4.740 0.001 0.000 0.188 42 N C 1.083 176.635 175.510 0.069 0.000 1.146 42 N CA 0.077 53.150 53.050 0.039 0.000 0.893 42 N CB 0.043 38.553 38.487 0.037 0.000 0.975 42 N HN 0.102 nan 8.380 nan 0.000 0.451 43 R N -0.323 120.243 120.500 0.111 0.000 2.362 43 R HA 0.202 4.542 4.340 0.001 0.000 0.227 43 R C -0.488 175.916 176.300 0.173 0.000 0.905 43 R CA -0.161 56.048 56.100 0.181 0.000 1.067 43 R CB 0.237 30.730 30.300 0.321 0.000 1.078 43 R HN 0.237 nan 8.270 nan 0.000 0.516 44 N N 0.909 119.676 118.700 0.113 0.000 2.392 44 N HA 0.111 4.852 4.740 0.001 0.000 0.283 44 N C 0.180 175.675 175.510 -0.024 0.000 1.003 44 N CA -0.187 52.913 53.050 0.083 0.000 0.892 44 N CB 2.118 40.666 38.487 0.101 0.000 1.193 44 N HN 0.033 nan 8.380 nan 0.000 0.487 45 R N 1.991 122.424 120.500 -0.111 0.000 2.073 45 R HA 0.008 4.349 4.340 0.001 0.000 0.229 45 R C -0.378 175.622 176.300 -0.500 0.000 1.120 45 R CA 1.296 57.182 56.100 -0.356 0.000 0.967 45 R CB 0.200 30.194 30.300 -0.509 0.000 0.862 45 R HN 0.476 nan 8.270 nan 0.000 0.436 46 Y N -0.295 120.030 120.300 0.042 0.000 2.350 46 Y HA 0.327 4.879 4.550 0.002 0.000 0.338 46 Y C 0.787 176.713 175.900 0.043 0.000 0.961 46 Y CA -1.118 57.008 58.100 0.044 0.000 1.100 46 Y CB 1.536 40.025 38.460 0.048 0.000 1.179 46 Y HN -0.136 nan 8.280 nan 0.000 0.454 47 R N 0.870 121.486 120.500 0.193 0.000 2.105 47 R HA -0.159 4.182 4.340 0.001 0.000 0.239 47 R C -0.092 176.277 176.300 0.116 0.000 1.135 47 R CA 2.053 58.225 56.100 0.120 0.000 0.967 47 R CB 0.131 30.488 30.300 0.095 0.000 0.861 47 R HN 0.753 nan 8.270 nan 0.000 0.442 48 D N -0.187 120.293 120.400 0.133 0.000 2.325 48 D HA 0.081 4.721 4.640 0.001 0.000 0.225 48 D C -0.557 175.796 176.300 0.087 0.000 1.096 48 D CA 0.243 54.299 54.000 0.094 0.000 0.844 48 D CB 0.882 41.723 40.800 0.069 0.000 0.925 48 D HN -0.030 nan 8.370 nan 0.000 0.513 49 V N 0.845 120.832 119.914 0.121 0.000 2.380 49 V HA 0.359 4.480 4.120 0.001 0.000 0.286 49 V C -0.204 175.942 176.094 0.087 0.000 1.015 49 V CA -0.463 61.890 62.300 0.089 0.000 0.834 49 V CB 1.739 33.634 31.823 0.119 0.000 1.009 49 V HN -0.120 nan 8.190 nan 0.000 0.428 50 S N 6.001 121.723 115.700 0.037 0.000 2.595 50 S HA 0.714 5.184 4.470 0.001 0.000 0.281 50 S C -2.966 171.614 174.600 -0.034 0.000 1.117 50 S CA -1.161 57.074 58.200 0.059 0.000 0.873 50 S CB 2.956 66.211 63.200 0.092 0.000 1.108 50 S HN 0.584 nan 8.310 nan 0.000 0.477 51 P HA 0.415 nan 4.420 nan 0.000 0.290 51 P C -1.018 176.315 177.300 0.054 0.000 1.276 51 P CA -0.487 62.581 63.100 -0.053 0.000 0.808 51 P CB 0.279 31.987 31.700 0.013 0.000 0.966 52 F N 1.645 121.642 119.950 0.079 0.000 2.553 52 F HA 0.003 4.530 4.527 0.001 0.000 0.356 52 F C 1.912 177.737 175.800 0.041 0.000 1.142 52 F CA 0.295 58.353 58.000 0.097 0.000 1.322 52 F CB -0.386 38.676 39.000 0.104 0.000 1.126 52 F HN 0.319 nan 8.300 nan 0.000 0.599 53 D N 0.375 120.954 120.400 0.299 0.000 2.144 53 D HA -0.219 4.422 4.640 0.001 0.000 0.199 53 D C 2.043 178.424 176.300 0.135 0.000 0.984 53 D CA 2.063 56.173 54.000 0.183 0.000 0.834 53 D CB -0.475 40.417 40.800 0.153 0.000 0.955 53 D HN 0.810 nan 8.370 nan 0.000 0.465 54 H N 0.343 119.448 119.070 0.059 0.000 2.421 54 H HA -0.005 4.552 4.556 0.001 0.000 0.298 54 H C 1.522 176.883 175.328 0.055 0.000 1.087 54 H CA 1.966 58.000 56.048 -0.024 0.000 1.330 54 H CB -0.185 29.436 29.762 -0.234 0.000 1.388 54 H HN 0.059 nan 8.280 nan 0.000 0.526 55 S N 0.448 115.904 115.700 -0.407 0.000 2.578 55 S HA 0.142 4.613 4.470 0.001 0.000 0.231 55 S C 0.716 175.293 174.600 -0.038 0.000 0.994 55 S CA -0.737 57.352 58.200 -0.185 0.000 0.956 55 S CB -0.106 62.975 63.200 -0.198 0.000 0.870 55 S HN 0.642 nan 8.310 nan 0.000 0.494 56 R N 1.108 121.601 120.500 -0.011 0.000 2.694 56 R HA 0.344 4.685 4.340 0.001 0.000 0.268 56 R C -0.340 175.950 176.300 -0.017 0.000 1.061 56 R CA -0.543 55.554 56.100 -0.005 0.000 1.133 56 R CB 0.184 30.512 30.300 0.046 0.000 1.020 56 R HN 0.116 nan 8.270 nan 0.000 0.475 57 I N 2.542 123.075 120.570 -0.062 0.000 2.371 57 I HA 0.145 4.316 4.170 0.001 0.000 0.290 57 I C 0.343 176.425 176.117 -0.058 0.000 1.028 57 I CA -0.318 60.944 61.300 -0.062 0.000 1.345 57 I CB 1.100 39.034 38.000 -0.110 0.000 1.407 57 I HN 0.644 nan 8.210 nan 0.000 0.501 58 K N 6.750 127.153 120.400 0.005 0.000 2.183 58 K HA 0.515 4.835 4.320 0.001 0.000 0.274 58 K C -0.519 176.122 176.600 0.068 0.000 1.009 58 K CA -0.696 55.613 56.287 0.035 0.000 0.888 58 K CB 1.696 34.240 32.500 0.073 0.000 1.078 58 K HN 0.419 nan 8.250 nan 0.000 0.459 59 L N 3.207 124.441 121.223 0.017 0.000 2.417 59 L HA 0.129 4.470 4.340 0.001 0.000 0.268 59 L C 0.490 177.460 176.870 0.167 0.000 1.158 59 L CA -0.295 54.551 54.840 0.010 0.000 0.819 59 L CB 0.237 42.260 42.059 -0.060 0.000 1.112 59 L HN 0.556 nan 8.230 nan 0.000 0.458 60 H N 3.439 122.515 119.070 0.010 0.000 3.092 60 H HA 0.188 4.744 4.556 0.001 0.000 0.263 60 H C -0.537 174.805 175.328 0.023 0.000 1.611 60 H CA -0.488 55.574 56.048 0.023 0.000 1.457 60 H CB 0.091 29.879 29.762 0.043 0.000 1.731 60 H HN 0.499 nan 8.280 nan 0.000 0.532 61 Q N 0.804 120.677 119.800 0.121 0.000 2.527 61 Q HA 0.092 4.432 4.340 0.001 0.000 0.280 61 Q C 0.067 176.095 176.000 0.047 0.000 0.977 61 Q CA -1.002 54.845 55.803 0.072 0.000 0.837 61 Q CB 1.227 30.000 28.738 0.058 0.000 1.454 61 Q HN 0.502 nan 8.270 nan 0.000 0.387 62 E N 1.214 121.436 120.200 0.037 0.000 2.442 62 E HA -0.056 4.295 4.350 0.001 0.000 0.195 62 E C -0.492 176.123 176.600 0.025 0.000 1.030 62 E CA 1.175 57.591 56.400 0.027 0.000 0.869 62 E CB 0.225 29.939 29.700 0.023 0.000 0.857 62 E HN 0.705 nan 8.360 nan 0.000 0.505 63 D N 1.508 121.924 120.400 0.027 0.000 2.113 63 D HA -0.058 4.583 4.640 0.001 0.000 0.206 63 D C 0.535 176.847 176.300 0.020 0.000 0.979 63 D CA 1.000 55.015 54.000 0.025 0.000 0.862 63 D CB 0.058 40.877 40.800 0.031 0.000 1.013 63 D HN 0.021 nan 8.370 nan 0.000 0.455 64 N N -0.110 118.597 118.700 0.012 0.000 2.655 64 N HA 0.046 4.787 4.740 0.001 0.000 0.277 64 N C -1.433 174.066 175.510 -0.018 0.000 1.177 64 N CA -0.361 52.693 53.050 0.007 0.000 0.882 64 N CB 1.258 39.746 38.487 0.002 0.000 1.481 64 N HN -0.031 nan 8.380 nan 0.000 0.547 65 D N 1.672 122.083 120.400 0.018 0.000 2.328 65 D HA -0.036 4.605 4.640 0.001 0.000 0.226 65 D C 0.093 176.394 176.300 0.002 0.000 1.066 65 D CA 0.032 54.038 54.000 0.009 0.000 0.861 65 D CB -0.424 40.403 40.800 0.045 0.000 0.912 65 D HN 0.430 nan 8.370 nan 0.000 0.521 66 Y N 0.995 121.237 120.300 -0.097 0.000 2.335 66 Y HA 0.431 4.981 4.550 0.001 0.000 0.331 66 Y C -0.452 175.376 175.900 -0.119 0.000 1.094 66 Y CA -0.680 57.369 58.100 -0.085 0.000 1.253 66 Y CB 0.510 38.937 38.460 -0.055 0.000 1.203 66 Y HN 0.003 nan 8.280 nan 0.000 0.508 67 I N 6.329 126.294 120.570 -1.008 0.000 2.692 67 I HA 0.237 4.408 4.170 0.001 0.000 0.293 67 I C -1.273 174.257 176.117 -0.978 0.000 1.200 67 I CA -0.866 59.967 61.300 -0.778 0.000 1.036 67 I CB 1.564 39.353 38.000 -0.351 0.000 1.258 67 I HN 0.647 nan 8.210 nan 0.000 0.421 68 N N 6.497 124.823 118.700 -0.623 0.000 2.671 68 N HA 0.427 5.168 4.740 0.001 0.000 0.274 68 N C -1.135 174.256 175.510 -0.198 0.000 1.188 68 N CA 0.306 53.172 53.050 -0.306 0.000 1.065 68 N CB 0.171 38.634 38.487 -0.041 0.000 1.415 68 N HN 0.657 nan 8.380 nan 0.000 0.511 69 A N 1.464 124.157 122.820 -0.213 0.000 2.547 69 A HA 0.647 4.967 4.320 0.001 0.000 0.297 69 A C -0.947 176.573 177.584 -0.107 0.000 1.056 69 A CA -0.641 51.310 52.037 -0.142 0.000 0.688 69 A CB 1.231 20.128 19.000 -0.172 0.000 1.282 69 A HN 0.336 nan 8.150 nan 0.000 0.400 70 S N 0.395 116.056 115.700 -0.065 0.000 2.542 70 S HA 0.636 5.107 4.470 0.001 0.000 0.293 70 S C -1.006 173.592 174.600 -0.003 0.000 1.089 70 S CA -0.505 57.678 58.200 -0.030 0.000 0.961 70 S CB 1.589 64.776 63.200 -0.021 0.000 1.062 70 S HN 1.101 nan 8.310 nan 0.000 0.483 71 L N 3.181 124.411 121.223 0.012 0.000 2.255 71 L HA 0.561 4.901 4.340 0.001 0.000 0.289 71 L C -1.381 175.458 176.870 -0.052 0.000 1.046 71 L CA -0.265 54.566 54.840 -0.014 0.000 0.816 71 L CB 0.003 42.047 42.059 -0.025 0.000 1.197 71 L HN 0.508 nan 8.230 nan 0.000 0.427 72 I N 5.604 126.131 120.570 -0.072 0.000 2.269 72 I HA 0.250 4.421 4.170 0.001 0.000 0.293 72 I C 0.270 176.135 176.117 -0.421 0.000 1.106 72 I CA 0.105 61.273 61.300 -0.220 0.000 1.248 72 I CB 0.395 38.442 38.000 0.078 0.000 1.444 72 I HN 0.519 nan 8.210 nan 0.000 0.497 73 K N 6.926 126.734 120.400 -0.986 0.000 2.266 73 K HA 0.354 4.675 4.320 0.001 0.000 0.274 73 K C -0.627 175.682 176.600 -0.484 0.000 1.090 73 K CA -0.588 55.341 56.287 -0.597 0.000 0.925 73 K CB 0.437 32.684 32.500 -0.422 0.000 1.225 73 K HN 0.327 nan 8.250 nan 0.000 0.458 74 M N 4.005 123.478 119.600 -0.211 0.000 2.319 74 M HA 0.034 4.515 4.480 0.001 0.000 0.343 74 M C 1.014 177.297 176.300 -0.028 0.000 1.364 74 M CA 0.280 55.548 55.300 -0.053 0.000 1.292 74 M CB 0.309 32.931 32.600 0.037 0.000 1.432 74 M HN 0.702 nan 8.290 nan 0.000 0.448 75 E N 2.766 122.975 120.200 0.014 0.000 2.038 75 E HA -0.233 4.118 4.350 0.001 0.000 0.195 75 E C 1.445 178.058 176.600 0.021 0.000 1.000 75 E CA 1.778 58.192 56.400 0.024 0.000 0.803 75 E CB 0.250 29.989 29.700 0.065 0.000 0.750 75 E HN 0.755 nan 8.360 nan 0.000 0.448 76 E N -0.425 119.799 120.200 0.039 0.000 2.051 76 E HA -0.192 4.158 4.350 0.001 0.000 0.192 76 E C 1.892 178.503 176.600 0.019 0.000 0.991 76 E CA 0.999 57.419 56.400 0.032 0.000 0.799 76 E CB -0.142 29.585 29.700 0.045 0.000 0.748 76 E HN 0.346 nan 8.360 nan 0.000 0.449 77 A N 0.125 122.957 122.820 0.020 0.000 2.119 77 A HA -0.111 4.210 4.320 0.001 0.000 0.217 77 A C 0.832 178.403 177.584 -0.022 0.000 1.153 77 A CA 0.782 52.824 52.037 0.008 0.000 0.692 77 A CB 0.055 19.071 19.000 0.027 0.000 0.799 77 A HN 0.377 nan 8.150 nan 0.000 0.458 78 Q N -1.855 117.925 119.800 -0.033 0.000 2.493 78 Q HA -0.190 4.151 4.340 0.001 0.000 0.278 78 Q C -0.029 175.912 176.000 -0.099 0.000 1.216 78 Q CA 1.387 57.156 55.803 -0.056 0.000 0.875 78 Q CB -1.506 27.206 28.738 -0.044 0.000 1.262 78 Q HN 0.862 nan 8.270 nan 0.000 0.468 79 R N -0.438 119.981 120.500 -0.135 0.000 2.673 79 R HA 0.636 4.977 4.340 0.001 0.000 0.281 79 R C -1.091 175.006 176.300 -0.338 0.000 0.991 79 R CA -0.297 55.651 56.100 -0.254 0.000 0.896 79 R CB 1.714 31.837 30.300 -0.295 0.000 1.201 79 R HN 0.026 nan 8.270 nan 0.000 0.457 80 S N 1.669 117.110 115.700 -0.432 0.000 2.568 80 S HA 0.654 5.124 4.470 0.001 0.000 0.293 80 S C -1.725 172.565 174.600 -0.517 0.000 1.089 80 S CA -0.521 57.458 58.200 -0.369 0.000 0.945 80 S CB 1.184 64.256 63.200 -0.213 0.000 1.077 80 S HN 0.455 nan 8.310 nan 0.000 0.485 81 Y N 0.068 120.329 120.300 -0.064 0.000 2.562 81 Y HA 0.588 5.139 4.550 0.001 0.000 0.345 81 Y C -0.478 175.394 175.900 -0.047 0.000 1.045 81 Y CA -0.943 57.143 58.100 -0.024 0.000 1.028 81 Y CB 1.107 39.583 38.460 0.026 0.000 1.297 81 Y HN 0.438 nan 8.280 nan 0.000 0.463 82 I N 3.525 124.168 120.570 0.122 0.000 2.355 82 I HA 0.283 4.453 4.170 0.001 0.000 0.288 82 I C -1.286 174.854 176.117 0.039 0.000 0.999 82 I CA -0.611 60.706 61.300 0.028 0.000 1.163 82 I CB 1.040 39.008 38.000 -0.055 0.000 1.316 82 I HN 0.302 nan 8.210 nan 0.000 0.454 83 L N 6.209 127.449 121.223 0.028 0.000 2.295 83 L HA 0.582 4.923 4.340 0.001 0.000 0.285 83 L C 0.171 177.036 176.870 -0.009 0.000 1.035 83 L CA 0.252 55.102 54.840 0.015 0.000 0.806 83 L CB 1.697 43.759 42.059 0.006 0.000 1.214 83 L HN 0.513 nan 8.230 nan 0.000 0.426 84 T N 1.844 116.406 114.554 0.013 0.000 2.864 84 T HA 0.460 4.811 4.350 0.001 0.000 0.299 84 T C -1.005 173.708 174.700 0.021 0.000 1.166 84 T CA -0.684 61.411 62.100 -0.007 0.000 1.007 84 T CB 1.354 70.204 68.868 -0.031 0.000 1.219 84 T HN 0.652 nan 8.240 nan 0.000 0.506 85 Q N 1.180 120.971 119.800 -0.014 0.000 2.317 85 Q HA 0.585 4.926 4.340 0.001 0.000 0.229 85 Q C 0.530 176.462 176.000 -0.113 0.000 0.984 85 Q CA -0.846 54.957 55.803 0.001 0.000 0.911 85 Q CB 0.262 29.002 28.738 0.004 0.000 1.217 85 Q HN 0.750 nan 8.270 nan 0.000 0.501 86 G N 2.273 111.033 108.800 -0.066 0.000 2.343 86 G HA2 0.247 4.208 3.960 0.001 0.000 0.254 86 G HA3 0.247 4.208 3.960 0.001 0.000 0.254 86 G C -2.209 172.506 174.900 -0.308 0.000 1.277 86 G CA -0.944 44.015 45.100 -0.234 0.000 0.909 86 G HN 0.553 nan 8.290 nan 0.000 0.502 87 P HA 0.032 nan 4.420 nan 0.000 0.267 87 P C 0.158 177.344 177.300 -0.189 0.000 1.200 87 P CA 0.068 62.934 63.100 -0.389 0.000 0.772 87 P CB 1.095 32.395 31.700 -0.665 0.000 0.855 88 L N 4.759 125.908 121.223 -0.123 0.000 2.454 88 L HA 0.257 4.598 4.340 0.001 0.000 0.256 88 L C -1.059 175.785 176.870 -0.043 0.000 1.136 88 L CA -2.056 52.742 54.840 -0.070 0.000 0.804 88 L CB 0.246 42.274 42.059 -0.052 0.000 1.181 88 L HN 0.205 nan 8.230 nan 0.000 0.469 89 P HA -0.153 nan 4.420 nan 0.000 0.217 89 P C 0.566 177.866 177.300 -0.001 0.000 1.148 89 P CA 1.213 64.314 63.100 0.002 0.000 0.828 89 P CB 0.015 31.715 31.700 -0.000 0.000 0.783 90 N N -1.924 116.765 118.700 -0.019 0.000 2.336 90 N HA -0.009 4.732 4.740 0.001 0.000 0.189 90 N C 0.766 176.186 175.510 -0.149 0.000 1.113 90 N CA 0.993 54.020 53.050 -0.039 0.000 0.858 90 N CB -0.874 37.616 38.487 0.006 0.000 0.970 90 N HN 0.163 nan 8.380 nan 0.000 0.471 91 T N -3.994 110.476 114.554 -0.140 0.000 3.129 91 T HA 0.238 4.588 4.350 0.001 0.000 0.267 91 T C 1.516 176.081 174.700 -0.225 0.000 1.018 91 T CA -0.308 61.656 62.100 -0.226 0.000 0.903 91 T CB -0.872 68.010 68.868 0.023 0.000 1.067 91 T HN 0.097 nan 8.240 nan 0.000 0.549 92 C N 1.552 120.760 119.300 -0.153 0.000 2.429 92 C HA 0.153 4.613 4.460 0.001 0.000 0.277 92 C C 3.085 177.904 174.990 -0.285 0.000 1.262 92 C CA 0.982 59.927 59.018 -0.121 0.000 1.733 92 C CB -1.321 26.526 27.740 0.179 0.000 2.010 92 C HN 0.769 nan 8.230 nan 0.000 0.483 93 G N -0.533 108.121 108.800 -0.244 0.000 2.422 93 G HA2 -0.208 3.753 3.960 0.001 0.000 0.218 93 G HA3 -0.208 3.753 3.960 0.001 0.000 0.218 93 G C 1.112 175.951 174.900 -0.101 0.000 1.146 93 G CA 0.934 45.901 45.100 -0.221 0.000 0.769 93 G HN 0.753 nan 8.290 nan 0.000 0.547 94 H N -1.264 117.778 119.070 -0.047 0.000 2.387 94 H HA -0.015 4.541 4.556 0.000 0.000 0.299 94 H C 2.197 177.446 175.328 -0.132 0.000 1.090 94 H CA 0.988 56.995 56.048 -0.067 0.000 1.332 94 H CB -0.143 29.581 29.762 -0.063 0.000 1.386 94 H HN 0.372 nan 8.280 nan 0.000 0.516 95 F N 0.476 120.272 119.950 -0.256 0.000 2.069 95 F HA -0.251 4.276 4.527 0.001 0.000 0.298 95 F C 1.558 177.049 175.800 -0.516 0.000 1.113 95 F CA 1.463 59.167 58.000 -0.494 0.000 1.214 95 F CB -0.394 38.133 39.000 -0.789 0.000 0.978 95 F HN 0.110 nan 8.300 nan 0.000 0.474 96 W N 0.799 122.029 121.300 -0.115 0.000 2.467 96 W HA -0.058 4.602 4.660 0.000 0.000 0.275 96 W C 2.523 178.987 176.519 -0.091 0.000 1.239 96 W CA 1.021 58.281 57.345 -0.142 0.000 1.266 96 W CB -0.425 28.912 29.460 -0.206 0.000 1.112 96 W HN 0.149 nan 8.180 nan 0.000 0.576 97 E N 0.803 121.051 120.200 0.080 0.000 2.072 97 E HA -0.277 4.074 4.350 0.001 0.000 0.191 97 E C 2.131 178.735 176.600 0.005 0.000 0.985 97 E CA 1.511 57.959 56.400 0.080 0.000 0.801 97 E CB -0.322 29.410 29.700 0.053 0.000 0.750 97 E HN 0.309 nan 8.360 nan 0.000 0.452 98 M N 0.400 119.915 119.600 -0.142 0.000 2.086 98 M HA -0.161 4.320 4.480 0.001 0.000 0.261 98 M C 2.100 178.263 176.300 -0.229 0.000 1.067 98 M CA 1.424 56.582 55.300 -0.236 0.000 1.116 98 M CB -0.008 32.384 32.600 -0.347 0.000 1.348 98 M HN 0.063 nan 8.290 nan 0.000 0.407 99 V N 0.143 119.885 119.914 -0.286 0.000 2.332 99 V HA -0.324 3.796 4.120 0.001 0.000 0.248 99 V C 2.153 178.241 176.094 -0.010 0.000 1.055 99 V CA 2.277 64.469 62.300 -0.180 0.000 1.038 99 V CB -1.130 30.631 31.823 -0.103 0.000 0.651 99 V HN 0.766 nan 8.190 nan 0.000 0.450 100 W N 1.223 122.500 121.300 -0.039 0.000 2.380 100 W HA -0.160 4.502 4.660 0.003 0.000 0.317 100 W C 2.408 178.887 176.519 -0.067 0.000 1.196 100 W CA 2.067 59.404 57.345 -0.014 0.000 1.307 100 W CB -0.259 29.208 29.460 0.012 0.000 1.157 100 W HN 0.359 nan 8.180 nan 0.000 0.483 101 E N -0.197 120.021 120.200 0.029 0.000 2.118 101 E HA -0.257 4.094 4.350 0.001 0.000 0.195 101 E C 1.918 178.414 176.600 -0.175 0.000 0.992 101 E CA 1.150 57.462 56.400 -0.147 0.000 0.804 101 E CB -0.301 29.104 29.700 -0.493 0.000 0.741 101 E HN 0.222 nan 8.360 nan 0.000 0.458 102 Q N 0.269 119.967 119.800 -0.169 0.000 2.403 102 Q HA 0.038 4.379 4.340 0.001 0.000 0.203 102 Q C -0.025 175.896 176.000 -0.132 0.000 0.932 102 Q CA 0.277 56.003 55.803 -0.129 0.000 0.945 102 Q CB 0.290 28.949 28.738 -0.131 0.000 1.045 102 Q HN 0.230 nan 8.270 nan 0.000 0.511 103 K N 0.287 120.570 120.400 -0.196 0.000 3.129 103 K HA -0.109 4.212 4.320 0.001 0.000 0.273 103 K C -0.554 175.969 176.600 -0.127 0.000 1.123 103 K CA 0.365 56.526 56.287 -0.211 0.000 0.800 103 K CB -2.013 30.391 32.500 -0.159 0.000 1.238 103 K HN 0.073 nan 8.250 nan 0.000 0.492 104 S N 0.319 115.948 115.700 -0.117 0.000 2.562 104 S HA 0.163 4.634 4.470 0.001 0.000 0.281 104 S C 1.270 175.825 174.600 -0.076 0.000 1.333 104 S CA -0.346 57.809 58.200 -0.074 0.000 1.052 104 S CB 1.600 64.753 63.200 -0.078 0.000 0.884 104 S HN 0.461 nan 8.310 nan 0.000 0.506 105 R N 1.789 122.228 120.500 -0.103 0.000 2.254 105 R HA 0.289 4.630 4.340 0.001 0.000 0.193 105 R C 0.607 176.888 176.300 -0.032 0.000 0.929 105 R CA 0.656 56.641 56.100 -0.191 0.000 1.038 105 R CB -0.019 29.906 30.300 -0.625 0.000 1.009 105 R HN 0.667 nan 8.270 nan 0.000 0.512 106 G N -0.548 108.285 108.800 0.056 0.000 2.619 106 G HA2 0.581 4.541 3.960 0.001 0.000 0.296 106 G HA3 0.581 4.541 3.960 0.001 0.000 0.296 106 G C -1.786 173.236 174.900 0.203 0.000 1.334 106 G CA -0.528 44.692 45.100 0.201 0.000 0.934 106 G HN -0.006 nan 8.290 nan 0.000 0.476 107 V N 1.013 121.096 119.914 0.281 0.000 2.483 107 V HA 0.419 4.540 4.120 0.001 0.000 0.297 107 V C -0.415 175.814 176.094 0.224 0.000 1.027 107 V CA -0.659 61.810 62.300 0.280 0.000 0.855 107 V CB 1.677 33.779 31.823 0.466 0.000 0.995 107 V HN 0.575 nan 8.190 nan 0.000 0.424 108 V N 6.341 126.313 119.914 0.098 0.000 2.350 108 V HA 0.462 4.583 4.120 0.001 0.000 0.276 108 V C 0.010 175.966 176.094 -0.230 0.000 1.028 108 V CA -0.275 61.991 62.300 -0.057 0.000 0.860 108 V CB 1.449 33.075 31.823 -0.329 0.000 0.990 108 V HN 0.900 nan 8.190 nan 0.000 0.453 109 M N 5.843 125.250 119.600 -0.321 0.000 2.149 109 M HA 0.481 4.961 4.480 0.001 0.000 0.342 109 M C -0.283 175.823 176.300 -0.323 0.000 1.068 109 M CA -0.363 54.568 55.300 -0.616 0.000 0.991 109 M CB 1.074 33.306 32.600 -0.614 0.000 1.596 109 M HN 0.568 nan 8.290 nan 0.000 0.439 110 L N 4.493 125.469 121.223 -0.411 0.000 2.640 110 L HA 0.246 4.586 4.340 0.001 0.000 0.230 110 L C 0.464 177.216 176.870 -0.197 0.000 1.123 110 L CA -0.319 54.341 54.840 -0.299 0.000 0.900 110 L CB -0.620 41.096 42.059 -0.572 0.000 1.146 110 L HN 0.720 nan 8.230 nan 0.000 0.484 111 N N -0.332 118.313 118.700 -0.090 0.000 2.966 111 N HA 0.457 5.197 4.740 0.001 0.000 0.314 111 N C -0.714 174.959 175.510 0.272 0.000 1.397 111 N CA -0.819 52.258 53.050 0.044 0.000 0.776 111 N CB 1.709 40.203 38.487 0.011 0.000 1.576 111 N HN -0.097 nan 8.380 nan 0.000 0.592 112 R N -0.605 120.051 120.500 0.260 0.000 2.832 112 R HA 0.442 4.783 4.340 0.001 0.000 0.271 112 R C 1.162 177.623 176.300 0.269 0.000 0.996 112 R CA -0.903 55.403 56.100 0.342 0.000 0.977 112 R CB 1.940 32.381 30.300 0.235 0.000 1.168 112 R HN 0.294 nan 8.270 nan 0.000 0.482 113 V N 1.173 121.257 119.914 0.283 0.000 2.392 113 V HA -0.161 3.960 4.120 0.001 0.000 0.249 113 V C 0.991 177.166 176.094 0.135 0.000 1.059 113 V CA 1.639 64.057 62.300 0.196 0.000 1.051 113 V CB -0.213 31.693 31.823 0.139 0.000 0.658 113 V HN 0.619 nan 8.190 nan 0.000 0.455 114 M N 0.024 119.699 119.600 0.126 0.000 2.253 114 M HA 0.479 4.960 4.480 0.001 0.000 0.314 114 M C -1.204 175.157 176.300 0.102 0.000 1.019 114 M CA -0.146 55.212 55.300 0.097 0.000 0.932 114 M CB 1.825 34.468 32.600 0.072 0.000 1.606 114 M HN 0.121 nan 8.290 nan 0.000 0.430 115 E N 3.605 123.864 120.200 0.097 0.000 2.308 115 E HA 0.340 4.691 4.350 0.001 0.000 0.275 115 E C -1.084 175.566 176.600 0.084 0.000 0.890 115 E CA -0.810 55.647 56.400 0.094 0.000 0.754 115 E CB 1.906 31.668 29.700 0.104 0.000 1.207 115 E HN 0.712 nan 8.360 nan 0.000 0.426 116 K N 1.078 121.522 120.400 0.073 0.000 3.035 116 K HA -0.280 4.041 4.320 0.001 0.000 0.262 116 K C 0.639 177.272 176.600 0.055 0.000 1.024 116 K CA 0.615 56.939 56.287 0.062 0.000 0.748 116 K CB -1.553 30.987 32.500 0.066 0.000 1.247 116 K HN 1.079 nan 8.250 nan 0.000 0.482 117 G N -0.539 108.292 108.800 0.052 0.000 2.175 117 G HA2 -0.371 3.590 3.960 0.001 0.000 0.265 117 G HA3 -0.371 3.590 3.960 0.001 0.000 0.265 117 G C -0.037 174.891 174.900 0.047 0.000 0.979 117 G CA 0.620 45.747 45.100 0.044 0.000 0.663 117 G HN 0.624 nan 8.290 nan 0.000 0.533 118 S N -0.971 114.764 115.700 0.059 0.000 2.536 118 S HA 0.737 5.207 4.470 0.001 0.000 0.298 118 S C 0.115 174.756 174.600 0.068 0.000 1.083 118 S CA -0.849 57.389 58.200 0.062 0.000 0.995 118 S CB 1.068 64.313 63.200 0.076 0.000 1.058 118 S HN 0.571 nan 8.310 nan 0.000 0.488 119 L N 4.946 126.202 121.223 0.055 0.000 2.342 119 L HA 0.374 4.715 4.340 0.001 0.000 0.285 119 L C 0.884 177.791 176.870 0.061 0.000 1.095 119 L CA -0.439 54.433 54.840 0.054 0.000 0.843 119 L CB 0.482 42.560 42.059 0.031 0.000 1.201 119 L HN 0.593 nan 8.230 nan 0.000 0.445 120 K N 1.478 121.933 120.400 0.091 0.000 2.404 120 K HA 0.197 4.518 4.320 0.001 0.000 0.194 120 K C -0.098 176.560 176.600 0.096 0.000 1.023 120 K CA 0.206 56.561 56.287 0.113 0.000 1.094 120 K CB 0.209 32.798 32.500 0.148 0.000 0.841 120 K HN 0.579 nan 8.250 nan 0.000 0.523 121 C N -0.385 118.969 119.300 0.090 0.000 3.292 121 C HA 0.625 5.085 4.460 0.001 0.000 0.368 121 C C -0.881 174.166 174.990 0.095 0.000 1.141 121 C CA -1.008 58.068 59.018 0.096 0.000 1.194 121 C CB 0.740 28.605 27.740 0.209 0.000 1.533 121 C HN 0.438 nan 8.230 nan 0.000 0.532 122 A N 2.941 125.806 122.820 0.075 0.000 2.313 122 A HA 0.572 4.893 4.320 0.001 0.000 0.261 122 A C 0.034 177.675 177.584 0.096 0.000 1.090 122 A CA 0.058 52.135 52.037 0.066 0.000 0.807 122 A CB 0.279 19.307 19.000 0.047 0.000 1.055 122 A HN 1.013 nan 8.150 nan 0.000 0.492 123 Q N 0.946 120.722 119.800 -0.041 0.000 2.664 123 Q HA 0.249 4.590 4.340 0.001 0.000 0.223 123 Q C -0.198 175.711 176.000 -0.152 0.000 1.298 123 Q CA 0.253 55.882 55.803 -0.289 0.000 0.965 123 Q CB -0.581 27.958 28.738 -0.333 0.000 1.510 123 Q HN 0.704 nan 8.270 nan 0.000 0.567 124 Y N 1.080 121.394 120.300 0.024 0.000 2.490 124 Y HA 0.299 4.849 4.550 0.001 0.000 0.281 124 Y C -0.466 175.783 175.900 0.582 0.000 1.174 124 Y CA -1.060 57.204 58.100 0.273 0.000 1.295 124 Y CB -0.328 38.170 38.460 0.063 0.000 1.062 124 Y HN 0.394 nan 8.280 nan 0.000 0.522 125 W N 0.135 121.372 121.300 -0.104 0.000 2.950 125 W HA 0.790 5.451 4.660 0.002 0.000 0.340 125 W C -3.281 173.177 176.519 -0.101 0.000 1.139 125 W CA -3.354 53.949 57.345 -0.070 0.000 1.188 125 W CB 0.686 29.954 29.460 -0.319 0.000 1.426 125 W HN -0.354 nan 8.180 nan 0.000 0.531 126 P HA 0.102 nan 4.420 nan 0.000 0.271 126 P C 0.085 177.294 177.300 -0.152 0.000 1.216 126 P CA 0.083 63.091 63.100 -0.155 0.000 0.771 126 P CB 1.164 32.826 31.700 -0.064 0.000 0.864 127 Q N 1.088 120.757 119.800 -0.217 0.000 2.408 127 Q HA 0.085 4.426 4.340 0.001 0.000 0.205 127 Q C 0.025 176.008 176.000 -0.029 0.000 0.919 127 Q CA 0.803 56.536 55.803 -0.117 0.000 0.932 127 Q CB 0.279 28.911 28.738 -0.176 0.000 1.058 127 Q HN 0.473 nan 8.270 nan 0.000 0.517 128 K N -0.212 120.161 120.400 -0.046 0.000 2.468 128 K HA 0.175 4.495 4.320 0.001 0.000 0.252 128 K C -0.343 176.240 176.600 -0.028 0.000 0.932 128 K CA -0.357 55.913 56.287 -0.028 0.000 0.794 128 K CB 1.903 34.379 32.500 -0.040 0.000 1.241 128 K HN -0.187 nan 8.250 nan 0.000 0.428 129 E N 1.565 121.755 120.200 -0.015 0.000 2.086 129 E HA -0.266 4.085 4.350 0.001 0.000 0.200 129 E C 1.443 178.024 176.600 -0.031 0.000 1.012 129 E CA 1.788 58.177 56.400 -0.018 0.000 0.812 129 E CB 0.155 29.848 29.700 -0.012 0.000 0.743 129 E HN 0.611 nan 8.360 nan 0.000 0.453 130 E N 0.424 120.604 120.200 -0.033 0.000 2.516 130 E HA -0.121 4.230 4.350 0.001 0.000 0.199 130 E C 0.040 176.609 176.600 -0.051 0.000 1.069 130 E CA 0.677 57.054 56.400 -0.038 0.000 0.876 130 E CB 0.169 29.849 29.700 -0.033 0.000 0.843 130 E HN -0.013 nan 8.360 nan 0.000 0.530 131 K N 2.828 123.192 120.400 -0.060 0.000 2.602 131 K HA 0.109 4.430 4.320 0.001 0.000 0.201 131 K C 0.160 176.701 176.600 -0.098 0.000 1.070 131 K CA -0.239 56.001 56.287 -0.079 0.000 1.026 131 K CB 0.822 33.273 32.500 -0.083 0.000 1.534 131 K HN 0.273 nan 8.250 nan 0.000 0.560 132 E N 1.918 122.058 120.200 -0.099 0.000 2.392 132 E HA 0.139 4.490 4.350 0.001 0.000 0.256 132 E C -0.480 176.014 176.600 -0.178 0.000 1.145 132 E CA -0.083 56.245 56.400 -0.121 0.000 0.929 132 E CB 0.959 30.596 29.700 -0.105 0.000 0.998 132 E HN 0.179 nan 8.360 nan 0.000 0.442 133 M N 1.653 121.110 119.600 -0.239 0.000 2.364 133 M HA 0.399 4.879 4.480 0.001 0.000 0.334 133 M C -0.501 175.472 176.300 -0.546 0.000 1.107 133 M CA -0.845 54.205 55.300 -0.417 0.000 0.988 133 M CB 1.658 33.954 32.600 -0.506 0.000 1.673 133 M HN 0.341 nan 8.290 nan 0.000 0.441 134 I N 3.107 123.337 120.570 -0.566 0.000 2.406 134 I HA 0.355 4.526 4.170 0.001 0.000 0.290 134 I C -1.131 174.652 176.117 -0.557 0.000 0.999 134 I CA -0.417 60.625 61.300 -0.431 0.000 1.124 134 I CB 1.319 39.189 38.000 -0.218 0.000 1.289 134 I HN 0.589 nan 8.210 nan 0.000 0.441 135 F N 4.703 124.642 119.950 -0.020 0.000 2.309 135 F HA 0.330 4.857 4.527 0.001 0.000 0.366 135 F C 1.470 177.267 175.800 -0.004 0.000 1.104 135 F CA -0.542 57.463 58.000 0.009 0.000 1.179 135 F CB 0.572 39.609 39.000 0.062 0.000 1.437 135 F HN 0.457 nan 8.300 nan 0.000 0.528 136 E N 1.136 121.380 120.200 0.074 0.000 2.097 136 E HA -0.254 4.097 4.350 0.001 0.000 0.196 136 E C 1.960 178.602 176.600 0.069 0.000 1.000 136 E CA 1.997 58.423 56.400 0.044 0.000 0.804 136 E CB -0.058 29.650 29.700 0.014 0.000 0.740 136 E HN 0.664 nan 8.360 nan 0.000 0.454 137 D N -0.495 119.962 120.400 0.095 0.000 2.117 137 D HA -0.156 4.484 4.640 0.001 0.000 0.197 137 D C 1.715 178.076 176.300 0.103 0.000 0.987 137 D CA 2.058 56.115 54.000 0.095 0.000 0.829 137 D CB -0.845 40.014 40.800 0.099 0.000 0.961 137 D HN 0.332 nan 8.370 nan 0.000 0.460 138 T N -4.200 110.429 114.554 0.125 0.000 3.069 138 T HA 0.121 4.472 4.350 0.001 0.000 0.252 138 T C 0.480 175.211 174.700 0.052 0.000 1.053 138 T CA 0.000 62.160 62.100 0.099 0.000 0.964 138 T CB -0.523 68.412 68.868 0.112 0.000 1.005 138 T HN 0.075 nan 8.240 nan 0.000 0.532 139 N N 0.643 119.377 118.700 0.058 0.000 2.727 139 N HA -0.114 4.627 4.740 0.001 0.000 0.251 139 N C -1.158 174.332 175.510 -0.032 0.000 1.040 139 N CA 0.339 53.392 53.050 0.004 0.000 0.712 139 N CB -1.785 36.684 38.487 -0.030 0.000 0.912 139 N HN 0.677 nan 8.380 nan 0.000 0.545 140 L N -0.412 120.846 121.223 0.057 0.000 2.370 140 L HA 0.542 4.882 4.340 0.001 0.000 0.266 140 L C 0.214 177.144 176.870 0.100 0.000 1.002 140 L CA -0.820 54.046 54.840 0.044 0.000 0.818 140 L CB 2.146 44.283 42.059 0.130 0.000 1.325 140 L HN 0.055 nan 8.230 nan 0.000 0.418 141 K N 2.324 122.726 120.400 0.002 0.000 2.324 141 K HA 0.703 5.024 4.320 0.001 0.000 0.253 141 K C -1.953 174.612 176.600 -0.059 0.000 0.932 141 K CA -0.678 55.578 56.287 -0.052 0.000 0.799 141 K CB 2.279 34.732 32.500 -0.079 0.000 1.154 141 K HN 0.413 nan 8.250 nan 0.000 0.425 142 L N 2.550 123.710 121.223 -0.105 0.000 2.409 142 L HA 0.509 4.850 4.340 0.001 0.000 0.272 142 L C -1.477 175.315 176.870 -0.129 0.000 0.980 142 L CA 0.099 54.845 54.840 -0.157 0.000 0.826 142 L CB 2.323 44.242 42.059 -0.233 0.000 1.268 142 L HN 0.675 nan 8.230 nan 0.000 0.407 143 T N 4.964 119.458 114.554 -0.100 0.000 2.861 143 T HA 0.475 4.826 4.350 0.001 0.000 0.287 143 T C -0.997 173.679 174.700 -0.039 0.000 1.003 143 T CA -0.423 61.637 62.100 -0.066 0.000 0.977 143 T CB 1.596 70.433 68.868 -0.051 0.000 0.996 143 T HN 0.526 nan 8.240 nan 0.000 0.448 144 L N 4.531 125.745 121.223 -0.015 0.000 2.313 144 L HA 0.329 4.670 4.340 0.001 0.000 0.282 144 L C 0.550 177.422 176.870 0.004 0.000 1.092 144 L CA 0.040 54.890 54.840 0.018 0.000 0.831 144 L CB -0.114 41.974 42.059 0.048 0.000 1.159 144 L HN 0.600 nan 8.230 nan 0.000 0.442 145 I N 2.335 122.907 120.570 0.003 0.000 2.810 145 I HA 0.172 4.343 4.170 0.001 0.000 0.262 145 I C 0.786 176.905 176.117 0.003 0.000 1.131 145 I CA 1.008 62.307 61.300 -0.001 0.000 1.453 145 I CB -0.887 37.111 38.000 -0.004 0.000 1.161 145 I HN 0.792 nan 8.210 nan 0.000 0.444 146 S N 0.739 116.443 115.700 0.006 0.000 2.615 146 S HA 0.577 5.047 4.470 0.001 0.000 0.268 146 S C -1.150 173.457 174.600 0.012 0.000 1.146 146 S CA -0.900 57.304 58.200 0.008 0.000 0.818 146 S CB 2.398 65.599 63.200 0.001 0.000 1.111 146 S HN 0.300 nan 8.310 nan 0.000 0.465 147 E N -0.006 120.201 120.200 0.012 0.000 2.352 147 E HA 0.587 4.938 4.350 0.001 0.000 0.280 147 E C -2.224 174.375 176.600 -0.002 0.000 0.930 147 E CA -0.748 55.660 56.400 0.014 0.000 0.765 147 E CB 1.843 31.573 29.700 0.049 0.000 1.219 147 E HN 0.424 nan 8.360 nan 0.000 0.434 148 D N 3.232 123.622 120.400 -0.016 0.000 2.461 148 D HA 0.338 4.979 4.640 0.001 0.000 0.240 148 D C -0.946 175.302 176.300 -0.088 0.000 1.094 148 D CA -0.440 53.537 54.000 -0.039 0.000 0.868 148 D CB 0.769 41.555 40.800 -0.024 0.000 1.062 148 D HN 0.492 nan 8.370 nan 0.000 0.530 149 I N 3.857 124.371 120.570 -0.094 0.000 2.342 149 I HA 0.262 4.433 4.170 0.001 0.000 0.291 149 I C 0.803 176.786 176.117 -0.223 0.000 1.010 149 I CA -0.538 60.677 61.300 -0.142 0.000 1.308 149 I CB 0.821 38.777 38.000 -0.074 0.000 1.400 149 I HN 0.035 nan 8.210 nan 0.000 0.488 150 K N 3.022 123.185 120.400 -0.394 0.000 2.331 150 K HA 0.376 4.697 4.320 0.001 0.000 0.238 150 K C 1.019 177.434 176.600 -0.308 0.000 1.058 150 K CA -0.499 55.520 56.287 -0.446 0.000 0.871 150 K CB 1.427 33.367 32.500 -0.934 0.000 1.292 150 K HN 0.603 nan 8.250 nan 0.000 0.470 151 S N -0.105 115.501 115.700 -0.155 0.000 2.370 151 S HA -0.212 4.259 4.470 0.001 0.000 0.226 151 S C 1.586 176.225 174.600 0.065 0.000 1.033 151 S CA 1.763 59.970 58.200 0.012 0.000 1.011 151 S CB -0.525 62.760 63.200 0.142 0.000 0.852 151 S HN 0.683 nan 8.310 nan 0.000 0.457 152 Y N 0.167 120.409 120.300 -0.096 0.000 2.588 152 Y HA 0.617 5.168 4.550 0.001 0.000 0.247 152 Y C -0.051 175.779 175.900 -0.116 0.000 1.157 152 Y CA -1.930 56.117 58.100 -0.089 0.000 1.215 152 Y CB -0.428 37.982 38.460 -0.083 0.000 1.245 152 Y HN 0.439 nan 8.280 nan 0.000 0.534 153 Y N -2.235 117.761 120.300 -0.507 0.000 2.641 153 Y HA 0.798 5.349 4.550 0.001 0.000 0.333 153 Y C -1.484 174.305 175.900 -0.185 0.000 1.174 153 Y CA -1.672 56.197 58.100 -0.385 0.000 1.057 153 Y CB 1.185 39.369 38.460 -0.460 0.000 1.322 153 Y HN -0.114 nan 8.280 nan 0.000 0.457 154 T N 2.380 116.956 114.554 0.037 0.000 2.916 154 T HA 0.601 4.952 4.350 0.001 0.000 0.298 154 T C -1.490 173.290 174.700 0.132 0.000 1.031 154 T CA -0.721 61.373 62.100 -0.010 0.000 0.993 154 T CB 1.790 70.665 68.868 0.012 0.000 1.045 154 T HN 0.629 nan 8.240 nan 0.000 0.454 155 V N 4.058 124.008 119.914 0.060 0.000 2.417 155 V HA 0.565 4.686 4.120 0.001 0.000 0.291 155 V C 0.036 176.084 176.094 -0.077 0.000 1.024 155 V CA -0.842 61.434 62.300 -0.040 0.000 0.861 155 V CB 1.480 33.294 31.823 -0.016 0.000 0.985 155 V HN 0.702 nan 8.190 nan 0.000 0.436 156 R N 3.126 123.552 120.500 -0.123 0.000 2.711 156 R HA 0.566 4.907 4.340 0.001 0.000 0.284 156 R C -0.775 175.468 176.300 -0.095 0.000 0.968 156 R CA -0.745 55.321 56.100 -0.056 0.000 0.924 156 R CB 2.390 32.692 30.300 0.002 0.000 1.162 156 R HN 0.717 nan 8.270 nan 0.000 0.465 157 Q N 3.422 123.193 119.800 -0.050 0.000 2.325 157 Q HA 0.415 4.756 4.340 0.001 0.000 0.262 157 Q C -1.323 174.666 176.000 -0.019 0.000 0.968 157 Q CA -0.430 55.346 55.803 -0.044 0.000 0.877 157 Q CB 0.967 29.687 28.738 -0.030 0.000 1.253 157 Q HN 0.496 nan 8.270 nan 0.000 0.448 158 L N 2.462 123.676 121.223 -0.016 0.000 2.323 158 L HA 0.591 4.932 4.340 0.001 0.000 0.265 158 L C -0.580 176.278 176.870 -0.020 0.000 1.012 158 L CA -0.834 53.993 54.840 -0.023 0.000 0.820 158 L CB 2.193 44.228 42.059 -0.039 0.000 1.334 158 L HN 0.645 nan 8.230 nan 0.000 0.427 159 E N 1.958 122.137 120.200 -0.035 0.000 2.185 159 E HA 0.422 4.772 4.350 0.001 0.000 0.261 159 E C -1.735 174.850 176.600 -0.024 0.000 0.879 159 E CA -0.769 55.627 56.400 -0.008 0.000 0.756 159 E CB 1.879 31.578 29.700 -0.001 0.000 1.152 159 E HN 0.373 nan 8.360 nan 0.000 0.416 160 L N 4.197 125.443 121.223 0.039 0.000 2.282 160 L HA 0.453 4.794 4.340 0.001 0.000 0.288 160 L C -0.891 176.078 176.870 0.164 0.000 1.033 160 L CA -0.103 54.778 54.840 0.068 0.000 0.807 160 L CB 1.453 43.620 42.059 0.181 0.000 1.209 160 L HN 0.641 nan 8.230 nan 0.000 0.423 161 E N 3.620 123.827 120.200 0.012 0.000 2.199 161 E HA 0.231 4.582 4.350 0.001 0.000 0.265 161 E C -1.080 175.326 176.600 -0.323 0.000 0.882 161 E CA -0.779 55.569 56.400 -0.086 0.000 0.759 161 E CB 1.121 30.789 29.700 -0.054 0.000 1.148 161 E HN 0.612 nan 8.360 nan 0.000 0.412 162 N N 5.588 123.895 118.700 -0.655 0.000 2.448 162 N HA 0.059 4.799 4.740 0.001 0.000 0.250 162 N C 0.791 176.093 175.510 -0.347 0.000 1.136 162 N CA 0.097 52.679 53.050 -0.779 0.000 0.953 162 N CB 0.421 38.175 38.487 -1.222 0.000 1.251 162 N HN 0.699 nan 8.380 nan 0.000 0.502 163 L N 1.949 123.036 121.223 -0.228 0.000 2.187 163 L HA -0.176 4.165 4.340 0.001 0.000 0.213 163 L C 1.746 178.553 176.870 -0.105 0.000 1.100 163 L CA 1.078 55.840 54.840 -0.129 0.000 0.765 163 L CB -0.383 41.622 42.059 -0.090 0.000 0.904 163 L HN 0.483 nan 8.230 nan 0.000 0.437 164 T N -1.664 112.816 114.554 -0.125 0.000 2.867 164 T HA -0.122 4.229 4.350 0.001 0.000 0.268 164 T C 1.774 176.439 174.700 -0.058 0.000 1.057 164 T CA 1.841 63.894 62.100 -0.079 0.000 1.136 164 T CB -0.154 68.669 68.868 -0.073 0.000 0.874 164 T HN 0.551 nan 8.240 nan 0.000 0.466 165 T N -1.502 113.007 114.554 -0.075 0.000 3.010 165 T HA 0.224 4.575 4.350 0.001 0.000 0.257 165 T C 0.830 175.524 174.700 -0.010 0.000 1.020 165 T CA -0.099 61.989 62.100 -0.020 0.000 0.938 165 T CB 0.006 68.889 68.868 0.025 0.000 1.049 165 T HN 0.329 nan 8.240 nan 0.000 0.522 166 Q N 0.354 120.128 119.800 -0.044 0.000 2.452 166 Q HA -0.188 4.153 4.340 0.001 0.000 0.248 166 Q C -0.118 175.896 176.000 0.022 0.000 0.874 166 Q CA 0.972 56.762 55.803 -0.022 0.000 1.208 166 Q CB -1.410 27.323 28.738 -0.008 0.000 1.569 166 Q HN 0.833 nan 8.270 nan 0.000 0.579 167 E N 1.206 121.440 120.200 0.056 0.000 2.331 167 E HA 0.309 4.660 4.350 0.001 0.000 0.272 167 E C -0.068 176.683 176.600 0.252 0.000 1.036 167 E CA 0.494 57.004 56.400 0.183 0.000 0.864 167 E CB 0.850 30.742 29.700 0.319 0.000 1.035 167 E HN 0.214 nan 8.360 nan 0.000 0.408 168 T N 1.789 116.497 114.554 0.257 0.000 2.907 168 T HA 0.677 5.028 4.350 0.001 0.000 0.292 168 T C -0.352 174.492 174.700 0.240 0.000 1.043 168 T CA -1.013 61.238 62.100 0.252 0.000 1.003 168 T CB 1.576 70.516 68.868 0.120 0.000 1.084 168 T HN 0.469 nan 8.240 nan 0.000 0.483 169 R N 0.515 121.155 120.500 0.233 0.000 2.698 169 R HA 0.459 4.800 4.340 0.001 0.000 0.275 169 R C -1.060 175.285 176.300 0.076 0.000 1.001 169 R CA -0.882 55.279 56.100 0.102 0.000 0.896 169 R CB 2.480 32.780 30.300 -0.001 0.000 1.218 169 R HN 0.862 nan 8.270 nan 0.000 0.462 170 E N 3.641 123.859 120.200 0.030 0.000 2.200 170 E HA 0.220 4.571 4.350 0.001 0.000 0.283 170 E C -0.629 175.977 176.600 0.010 0.000 1.015 170 E CA -0.476 55.935 56.400 0.017 0.000 0.819 170 E CB 0.738 30.440 29.700 0.004 0.000 1.081 170 E HN 0.291 nan 8.360 nan 0.000 0.397 171 I N 5.711 126.302 120.570 0.034 0.000 2.404 171 I HA 0.283 4.454 4.170 0.001 0.000 0.293 171 I C -0.132 176.004 176.117 0.032 0.000 0.992 171 I CA -0.820 60.524 61.300 0.073 0.000 1.149 171 I CB 1.227 39.348 38.000 0.202 0.000 1.315 171 I HN 0.609 nan 8.210 nan 0.000 0.446 172 L N 5.592 126.811 121.223 -0.007 0.000 2.295 172 L HA 0.397 4.738 4.340 0.001 0.000 0.285 172 L C 0.077 176.801 176.870 -0.243 0.000 1.035 172 L CA -0.448 54.273 54.840 -0.198 0.000 0.806 172 L CB 1.133 43.038 42.059 -0.256 0.000 1.214 172 L HN 0.529 nan 8.230 nan 0.000 0.426 173 H N 4.080 122.871 119.070 -0.465 0.000 2.551 173 H HA 0.359 4.916 4.556 0.002 0.000 0.321 173 H C -1.516 173.512 175.328 -0.500 0.000 1.028 173 H CA -0.645 55.203 56.048 -0.334 0.000 1.215 173 H CB 1.058 30.657 29.762 -0.272 0.000 1.414 173 H HN 0.363 nan 8.280 nan 0.000 0.480 174 F N 4.433 124.241 119.950 -0.237 0.000 2.361 174 F HA 0.186 4.714 4.527 0.001 0.000 0.364 174 F C 0.388 176.186 175.800 -0.003 0.000 1.117 174 F CA -0.571 57.378 58.000 -0.084 0.000 1.071 174 F CB 0.706 39.587 39.000 -0.199 0.000 1.188 174 F HN 0.546 nan 8.300 nan 0.000 0.464 175 H N 3.645 122.767 119.070 0.087 0.000 2.638 175 H HA 0.217 4.774 4.556 0.001 0.000 0.303 175 H C -1.330 174.097 175.328 0.165 0.000 1.034 175 H CA -0.911 55.135 56.048 -0.004 0.000 1.225 175 H CB 0.662 30.341 29.762 -0.138 0.000 1.394 175 H HN 0.610 nan 8.280 nan 0.000 0.477 176 Y N 4.862 125.219 120.300 0.096 0.000 2.452 176 Y HA 0.032 4.583 4.550 0.001 0.000 0.348 176 Y C 1.097 176.997 175.900 -0.001 0.000 0.985 176 Y CA -0.169 57.807 58.100 -0.206 0.000 1.214 176 Y CB 0.927 39.024 38.460 -0.606 0.000 1.136 176 Y HN 0.711 nan 8.280 nan 0.000 0.523 177 T N -1.363 113.255 114.554 0.106 0.000 3.069 177 T HA 0.024 4.374 4.350 0.001 0.000 0.252 177 T C 0.810 175.635 174.700 0.208 0.000 1.053 177 T CA 0.594 62.718 62.100 0.040 0.000 0.964 177 T CB -0.337 68.413 68.868 -0.197 0.000 1.005 177 T HN 0.615 nan 8.240 nan 0.000 0.532 178 T N -2.527 112.274 114.554 0.411 0.000 3.296 178 T HA 0.262 4.613 4.350 0.001 0.000 0.285 178 T C -0.626 174.303 174.700 0.382 0.000 1.014 178 T CA -0.785 61.521 62.100 0.343 0.000 0.920 178 T CB -0.345 68.685 68.868 0.270 0.000 1.143 178 T HN 0.366 nan 8.240 nan 0.000 0.522 179 W N 4.028 125.391 121.300 0.105 0.000 2.282 179 W HA 0.522 5.183 4.660 0.002 0.000 0.322 179 W C -3.124 173.339 176.519 -0.093 0.000 1.011 179 W CA -3.477 53.783 57.345 -0.141 0.000 1.392 179 W CB 1.060 30.236 29.460 -0.474 0.000 1.215 179 W HN 0.075 nan 8.180 nan 0.000 0.394 180 P HA -0.014 nan 4.420 nan 0.000 0.268 180 P C 0.005 177.355 177.300 0.084 0.000 1.205 180 P CA 0.420 63.610 63.100 0.150 0.000 0.771 180 P CB 0.763 32.538 31.700 0.125 0.000 0.858 181 D N 2.828 123.249 120.400 0.035 0.000 2.443 181 D HA -0.062 4.579 4.640 0.001 0.000 0.239 181 D C 0.153 176.512 176.300 0.099 0.000 1.136 181 D CA -0.181 53.793 54.000 -0.042 0.000 0.879 181 D CB -0.011 40.822 40.800 0.055 0.000 1.195 181 D HN 0.382 nan 8.370 nan 0.000 0.443 182 F N -0.440 119.469 119.950 -0.069 0.000 3.006 182 F HA -0.181 4.346 4.527 0.001 0.000 0.289 182 F C 1.140 176.933 175.800 -0.012 0.000 0.772 182 F CA 1.144 59.117 58.000 -0.046 0.000 1.162 182 F CB -1.451 37.523 39.000 -0.043 0.000 1.382 182 F HN 0.687 nan 8.300 nan 0.000 0.406 183 G N -0.696 108.168 108.800 0.106 0.000 2.932 183 G HA2 0.775 4.735 3.960 0.001 0.000 0.283 183 G HA3 0.775 4.735 3.960 0.001 0.000 0.283 183 G C -0.733 174.268 174.900 0.168 0.000 1.336 183 G CA -0.138 45.031 45.100 0.115 0.000 1.056 183 G HN 0.653 nan 8.290 nan 0.000 0.522 184 V N -3.027 116.818 119.914 -0.115 0.000 3.001 184 V HA 0.772 4.893 4.120 0.001 0.000 0.314 184 V C -2.735 172.748 176.094 -1.019 0.000 1.099 184 V CA -2.459 59.462 62.300 -0.632 0.000 0.989 184 V CB 1.608 33.057 31.823 -0.623 0.000 1.040 184 V HN 0.547 nan 8.190 nan 0.000 0.434 185 P HA 0.213 nan 4.420 nan 0.000 0.271 185 P C 0.757 177.711 177.300 -0.578 0.000 1.244 185 P CA -0.093 62.314 63.100 -1.154 0.000 0.793 185 P CB 0.506 31.491 31.700 -1.191 0.000 0.984 186 E N -0.341 119.685 120.200 -0.289 0.000 2.118 186 E HA -0.094 4.256 4.350 0.001 0.000 0.195 186 E C 0.316 176.867 176.600 -0.083 0.000 0.992 186 E CA 1.358 57.662 56.400 -0.160 0.000 0.804 186 E CB -0.008 29.608 29.700 -0.140 0.000 0.741 186 E HN 0.578 nan 8.360 nan 0.000 0.458 187 S N -2.297 113.385 115.700 -0.030 0.000 2.578 187 S HA 0.204 4.675 4.470 0.001 0.000 0.272 187 S C -2.710 171.994 174.600 0.174 0.000 1.145 187 S CA -1.237 57.012 58.200 0.081 0.000 0.835 187 S CB 1.860 65.057 63.200 -0.006 0.000 1.104 187 S HN -0.321 nan 8.310 nan 0.000 0.458 188 P HA -0.045 nan 4.420 nan 0.000 0.216 188 P C 1.661 178.845 177.300 -0.195 0.000 1.150 188 P CA 2.282 65.271 63.100 -0.184 0.000 0.837 188 P CB -0.168 31.294 31.700 -0.398 0.000 0.786 189 A N -0.617 122.083 122.820 -0.199 0.000 1.883 189 A HA -0.204 4.117 4.320 0.001 0.000 0.217 189 A C 2.299 179.813 177.584 -0.118 0.000 1.186 189 A CA 2.367 54.255 52.037 -0.248 0.000 0.624 189 A CB -1.515 17.482 19.000 -0.005 0.000 0.822 189 A HN 0.168 nan 8.150 nan 0.000 0.444 190 S N -0.949 114.720 115.700 -0.052 0.000 2.368 190 S HA -0.134 4.337 4.470 0.001 0.000 0.225 190 S C 1.704 176.422 174.600 0.196 0.000 1.030 190 S CA 1.425 59.592 58.200 -0.055 0.000 0.999 190 S CB -0.582 62.409 63.200 -0.349 0.000 0.844 190 S HN 0.633 nan 8.310 nan 0.000 0.459 191 F N 2.494 122.493 119.950 0.081 0.000 2.075 191 F HA -0.030 4.497 4.527 0.001 0.000 0.297 191 F C 1.846 177.721 175.800 0.125 0.000 1.113 191 F CA 1.247 59.357 58.000 0.184 0.000 1.218 191 F CB -0.415 38.663 39.000 0.130 0.000 0.984 191 F HN 0.056 nan 8.300 nan 0.000 0.472 192 L N 0.322 121.454 121.223 -0.152 0.000 2.131 192 L HA -0.231 4.110 4.340 0.001 0.000 0.210 192 L C 2.206 178.902 176.870 -0.290 0.000 1.092 192 L CA 1.614 56.158 54.840 -0.493 0.000 0.759 192 L CB -0.959 40.263 42.059 -1.395 0.000 0.903 192 L HN 0.277 nan 8.230 nan 0.000 0.435 193 N N 0.333 118.970 118.700 -0.104 0.000 2.120 193 N HA -0.262 4.479 4.740 0.001 0.000 0.188 193 N C 1.766 177.284 175.510 0.013 0.000 1.024 193 N CA 1.363 54.476 53.050 0.104 0.000 0.852 193 N CB -0.204 38.421 38.487 0.230 0.000 1.003 193 N HN 0.246 nan 8.380 nan 0.000 0.424 194 F N 0.320 120.155 119.950 -0.191 0.000 2.113 194 F HA -0.018 4.510 4.527 0.001 0.000 0.297 194 F C 1.980 177.629 175.800 -0.251 0.000 1.103 194 F CA 0.808 58.584 58.000 -0.375 0.000 1.248 194 F CB -0.562 38.313 39.000 -0.208 0.000 0.999 194 F HN 0.147 nan 8.300 nan 0.000 0.475 195 L N -0.296 120.825 121.223 -0.169 0.000 2.042 195 L HA -0.194 4.147 4.340 0.001 0.000 0.210 195 L C 1.988 178.722 176.870 -0.227 0.000 1.076 195 L CA 1.909 56.601 54.840 -0.248 0.000 0.749 195 L CB -1.288 40.531 42.059 -0.399 0.000 0.893 195 L HN 0.115 nan 8.230 nan 0.000 0.432 196 F N -0.149 119.614 119.950 -0.311 0.000 2.365 196 F HA -0.106 4.422 4.527 0.001 0.000 0.300 196 F C 2.408 178.052 175.800 -0.259 0.000 1.090 196 F CA 0.882 58.734 58.000 -0.246 0.000 1.408 196 F CB -0.594 38.317 39.000 -0.149 0.000 1.060 196 F HN 0.069 nan 8.300 nan 0.000 0.534 197 K N 0.105 120.382 120.400 -0.206 0.000 2.062 197 K HA -0.053 4.268 4.320 0.001 0.000 0.205 197 K C 2.206 178.534 176.600 -0.453 0.000 1.051 197 K CA 0.922 57.058 56.287 -0.251 0.000 0.941 197 K CB -0.561 31.745 32.500 -0.322 0.000 0.719 197 K HN 0.126 nan 8.250 nan 0.000 0.440 198 V N 1.263 120.691 119.914 -0.810 0.000 2.307 198 V HA -0.227 3.894 4.120 0.001 0.000 0.245 198 V C 2.438 178.202 176.094 -0.550 0.000 1.045 198 V CA 1.594 63.217 62.300 -1.128 0.000 1.024 198 V CB -0.427 30.829 31.823 -0.944 0.000 0.651 198 V HN 0.298 nan 8.190 nan 0.000 0.449 199 R N -0.106 120.141 120.500 -0.423 0.000 2.083 199 R HA -0.240 4.101 4.340 0.001 0.000 0.237 199 R C 2.380 178.541 176.300 -0.231 0.000 1.137 199 R CA 1.977 57.872 56.100 -0.341 0.000 0.951 199 R CB -0.380 29.605 30.300 -0.526 0.000 0.851 199 R HN 0.548 nan 8.270 nan 0.000 0.434 200 E N 0.444 120.521 120.200 -0.204 0.000 2.171 200 E HA -0.187 4.164 4.350 0.001 0.000 0.197 200 E C 1.829 178.411 176.600 -0.029 0.000 0.997 200 E CA 1.693 58.041 56.400 -0.086 0.000 0.810 200 E CB 0.068 29.744 29.700 -0.039 0.000 0.738 200 E HN 0.350 nan 8.360 nan 0.000 0.467 201 S N -1.559 114.126 115.700 -0.024 0.000 2.515 201 S HA 0.041 4.512 4.470 0.001 0.000 0.231 201 S C 1.709 176.348 174.600 0.064 0.000 0.987 201 S CA 0.746 58.992 58.200 0.077 0.000 0.936 201 S CB 0.189 63.548 63.200 0.265 0.000 0.766 201 S HN 0.477 nan 8.310 nan 0.000 0.528 202 G N 0.416 109.231 108.800 0.025 0.000 2.199 202 G HA2 -0.316 3.644 3.960 0.001 0.000 0.254 202 G HA3 -0.316 3.644 3.960 0.001 0.000 0.254 202 G C 1.025 175.995 174.900 0.116 0.000 0.982 202 G CA 0.497 45.644 45.100 0.079 0.000 0.632 202 G HN 0.594 nan 8.290 nan 0.000 0.529 203 S N -0.144 115.579 115.700 0.039 0.000 2.400 203 S HA 0.029 4.500 4.470 0.001 0.000 0.232 203 S C 1.954 176.572 174.600 0.031 0.000 1.025 203 S CA 1.335 59.548 58.200 0.021 0.000 0.993 203 S CB -0.138 63.112 63.200 0.084 0.000 0.808 203 S HN 0.509 nan 8.310 nan 0.000 0.478 204 L N 1.299 122.515 121.223 -0.011 0.000 2.611 204 L HA 0.190 4.531 4.340 0.001 0.000 0.229 204 L C 0.205 177.047 176.870 -0.048 0.000 1.137 204 L CA -0.196 54.617 54.840 -0.045 0.000 0.901 204 L CB -0.059 41.952 42.059 -0.080 0.000 1.098 204 L HN 0.067 nan 8.230 nan 0.000 0.456 205 S N 1.107 116.821 115.700 0.023 0.000 2.565 205 S HA 0.153 4.624 4.470 0.001 0.000 0.274 205 S C -1.198 173.368 174.600 -0.055 0.000 1.309 205 S CA -0.965 57.226 58.200 -0.015 0.000 1.043 205 S CB 1.018 64.221 63.200 0.005 0.000 0.939 205 S HN 0.077 nan 8.310 nan 0.000 0.504 206 P HA -0.108 nan 4.420 nan 0.000 0.225 206 P C 0.251 177.470 177.300 -0.136 0.000 1.148 206 P CA 0.962 63.999 63.100 -0.106 0.000 0.779 206 P CB 0.096 31.740 31.700 -0.094 0.000 0.780 207 E N -1.471 118.596 120.200 -0.222 0.000 2.418 207 E HA -0.058 4.293 4.350 0.001 0.000 0.197 207 E C 0.817 177.202 176.600 -0.358 0.000 1.026 207 E CA 0.680 56.898 56.400 -0.302 0.000 0.862 207 E CB -0.516 28.950 29.700 -0.391 0.000 0.799 207 E HN 0.500 nan 8.360 nan 0.000 0.518 208 H N -0.664 118.367 119.070 -0.064 0.000 2.676 208 H HA 0.507 5.063 4.556 0.001 0.000 0.352 208 H C 0.785 176.063 175.328 -0.082 0.000 1.193 208 H CA -0.666 55.340 56.048 -0.070 0.000 1.243 208 H CB 0.910 30.639 29.762 -0.056 0.000 1.751 208 H HN 0.142 nan 8.280 nan 0.000 0.567 209 G N 0.504 109.336 108.800 0.053 0.000 2.683 209 G HA2 0.192 4.153 3.960 0.001 0.000 0.260 209 G HA3 0.192 4.153 3.960 0.001 0.000 0.260 209 G C -2.368 172.514 174.900 -0.029 0.000 1.238 209 G CA -0.963 44.123 45.100 -0.023 0.000 0.934 209 G HN 0.322 nan 8.290 nan 0.000 0.534 210 P HA 0.139 nan 4.420 nan 0.000 0.267 210 P C 0.239 177.515 177.300 -0.040 0.000 1.205 210 P CA -0.382 62.672 63.100 -0.078 0.000 0.765 210 P CB 1.063 32.716 31.700 -0.079 0.000 0.828 211 V N 5.291 125.197 119.914 -0.014 0.000 2.763 211 V HA 0.012 4.132 4.120 0.001 0.000 0.306 211 V C -0.107 176.026 176.094 0.064 0.000 1.059 211 V CA 0.089 62.416 62.300 0.046 0.000 1.138 211 V CB 0.698 32.583 31.823 0.103 0.000 0.940 211 V HN 0.168 nan 8.190 nan 0.000 0.489 212 V N 7.293 127.229 119.914 0.037 0.000 2.406 212 V HA 0.360 4.481 4.120 0.001 0.000 0.272 212 V C -0.037 176.102 176.094 0.075 0.000 1.043 212 V CA -0.230 62.077 62.300 0.011 0.000 0.915 212 V CB 1.449 33.203 31.823 -0.116 0.000 0.988 212 V HN 0.686 nan 8.190 nan 0.000 0.466 213 V N 5.929 125.884 119.914 0.069 0.000 2.495 213 V HA 0.629 4.750 4.120 0.001 0.000 0.298 213 V C -0.468 175.650 176.094 0.041 0.000 1.031 213 V CA -0.575 61.720 62.300 -0.008 0.000 0.871 213 V CB 1.598 33.405 31.823 -0.027 0.000 0.988 213 V HN 1.165 nan 8.190 nan 0.000 0.432 214 H N 1.950 120.965 119.070 -0.092 0.000 3.016 214 H HA 0.891 5.448 4.556 0.002 0.000 0.362 214 H C -0.398 174.850 175.328 -0.134 0.000 1.233 214 H CA -0.093 55.902 56.048 -0.089 0.000 1.124 214 H CB 1.971 31.704 29.762 -0.049 0.000 1.850 214 H HN 0.587 nan 8.280 nan 0.000 0.549 215 S N 0.749 116.421 115.700 -0.046 0.000 3.605 215 S HA 0.324 4.794 4.470 0.001 0.000 0.301 215 S C 0.991 175.659 174.600 0.115 0.000 1.083 215 S CA -0.126 57.993 58.200 -0.136 0.000 1.109 215 S CB 0.728 63.762 63.200 -0.277 0.000 1.364 215 S HN 0.617 nan 8.310 nan 0.000 0.758 216 S N 0.306 116.042 115.700 0.061 0.000 2.356 216 S HA 0.189 4.660 4.470 0.001 0.000 0.219 216 S C 1.804 176.559 174.600 0.258 0.000 1.036 216 S CA 1.022 59.330 58.200 0.180 0.000 0.965 216 S CB -0.967 62.367 63.200 0.223 0.000 0.864 216 S HN 0.862 nan 8.310 nan 0.000 0.471 217 A N -0.386 122.558 122.820 0.206 0.000 2.081 217 A HA 0.501 4.822 4.320 0.001 0.000 0.214 217 A C 1.597 179.226 177.584 0.075 0.000 1.158 217 A CA 0.956 53.123 52.037 0.216 0.000 0.724 217 A CB -0.812 18.196 19.000 0.013 0.000 0.826 217 A HN 1.388 nan 8.150 nan 0.000 0.463 218 G N -0.355 108.448 108.800 0.005 0.000 2.182 218 G HA2 -0.257 3.704 3.960 0.001 0.000 0.248 218 G HA3 -0.257 3.704 3.960 0.001 0.000 0.248 218 G C 0.595 175.460 174.900 -0.058 0.000 1.042 218 G CA 0.817 45.906 45.100 -0.019 0.000 0.775 218 G HN 1.357 nan 8.290 nan 0.000 0.501 219 I N -5.106 115.401 120.570 -0.104 0.000 4.547 219 I HA 0.441 4.612 4.170 0.001 0.000 0.303 219 I C 1.907 177.939 176.117 -0.142 0.000 1.188 219 I CA 0.818 62.059 61.300 -0.098 0.000 1.320 219 I CB -0.415 37.544 38.000 -0.069 0.000 1.495 219 I HN 0.074 nan 8.210 nan 0.000 0.462 220 G N 1.922 110.571 108.800 -0.252 0.000 2.605 220 G HA2 -0.043 3.918 3.960 0.001 0.000 0.215 220 G HA3 -0.043 3.918 3.960 0.001 0.000 0.215 220 G C 1.611 176.310 174.900 -0.336 0.000 1.279 220 G CA 0.703 45.610 45.100 -0.322 0.000 0.831 220 G HN 0.224 nan 8.290 nan 0.000 0.560 221 R N 0.390 120.550 120.500 -0.567 0.000 2.096 221 R HA -0.004 4.337 4.340 0.001 0.000 0.235 221 R C 3.025 178.997 176.300 -0.548 0.000 1.127 221 R CA 1.371 56.904 56.100 -0.946 0.000 0.968 221 R CB -0.344 28.971 30.300 -1.641 0.000 0.861 221 R HN 0.298 nan 8.270 nan 0.000 0.440 222 S N 0.072 115.559 115.700 -0.355 0.000 2.356 222 S HA -0.120 4.351 4.470 0.001 0.000 0.223 222 S C 2.067 176.648 174.600 -0.031 0.000 1.032 222 S CA 1.388 59.493 58.200 -0.157 0.000 1.005 222 S CB -0.499 62.619 63.200 -0.137 0.000 0.867 222 S HN 0.631 nan 8.310 nan 0.000 0.449 223 G N 1.257 110.023 108.800 -0.056 0.000 2.418 223 G HA2 -0.192 3.769 3.960 0.001 0.000 0.217 223 G HA3 -0.192 3.769 3.960 0.001 0.000 0.217 223 G C 1.452 176.377 174.900 0.042 0.000 1.158 223 G CA 1.513 46.609 45.100 -0.007 0.000 0.771 223 G HN 0.499 nan 8.290 nan 0.000 0.545 224 T N 0.744 115.344 114.554 0.076 0.000 2.708 224 T HA -0.119 4.231 4.350 0.001 0.000 0.266 224 T C 1.925 176.775 174.700 0.250 0.000 1.037 224 T CA 1.133 63.332 62.100 0.164 0.000 1.146 224 T CB -0.321 68.733 68.868 0.310 0.000 0.865 224 T HN 0.241 nan 8.240 nan 0.000 0.435 225 F N 1.614 121.724 119.950 0.267 0.000 2.046 225 F HA -0.211 4.317 4.527 0.002 0.000 0.297 225 F C 2.492 178.394 175.800 0.170 0.000 1.123 225 F CA 1.103 59.361 58.000 0.432 0.000 1.199 225 F CB -0.761 38.411 39.000 0.287 0.000 0.972 225 F HN 0.168 nan 8.300 nan 0.000 0.474 226 C N 0.134 119.460 119.300 0.043 0.000 2.425 226 C HA -0.132 4.329 4.460 0.001 0.000 0.277 226 C C 2.637 177.497 174.990 -0.216 0.000 1.280 226 C CA 0.784 59.576 59.018 -0.376 0.000 1.744 226 C CB -1.536 25.807 27.740 -0.663 0.000 1.989 226 C HN 0.653 nan 8.230 nan 0.000 0.491 227 L N 2.039 123.217 121.223 -0.075 0.000 2.017 227 L HA -0.050 4.291 4.340 0.001 0.000 0.208 227 L C 2.614 179.463 176.870 -0.035 0.000 1.073 227 L CA 2.390 57.214 54.840 -0.028 0.000 0.745 227 L CB -0.998 41.066 42.059 0.008 0.000 0.894 227 L HN 0.264 nan 8.230 nan 0.000 0.432 228 A N -0.855 121.943 122.820 -0.037 0.000 1.877 228 A HA -0.285 4.036 4.320 0.001 0.000 0.216 228 A C 2.098 179.677 177.584 -0.009 0.000 1.186 228 A CA 1.947 53.970 52.037 -0.022 0.000 0.620 228 A CB -1.063 17.962 19.000 0.041 0.000 0.822 228 A HN 0.587 nan 8.150 nan 0.000 0.443 229 D N -1.118 119.238 120.400 -0.074 0.000 2.097 229 D HA -0.114 4.526 4.640 0.001 0.000 0.195 229 D C 1.978 178.293 176.300 0.025 0.000 0.989 229 D CA 2.032 55.985 54.000 -0.079 0.000 0.827 229 D CB -0.249 40.453 40.800 -0.163 0.000 0.966 229 D HN 0.335 nan 8.370 nan 0.000 0.456 230 T N -0.876 113.724 114.554 0.077 0.000 2.708 230 T HA -0.172 4.179 4.350 0.001 0.000 0.266 230 T C 2.214 176.945 174.700 0.051 0.000 1.037 230 T CA 1.309 63.474 62.100 0.108 0.000 1.146 230 T CB -0.676 68.280 68.868 0.147 0.000 0.865 230 T HN 0.295 nan 8.240 nan 0.000 0.435 231 C N 0.901 120.215 119.300 0.022 0.000 2.425 231 C HA 0.034 4.495 4.460 0.001 0.000 0.277 231 C C 2.696 177.697 174.990 0.019 0.000 1.280 231 C CA 0.403 59.423 59.018 0.004 0.000 1.744 231 C CB -1.403 26.315 27.740 -0.038 0.000 1.989 231 C HN 0.517 nan 8.230 nan 0.000 0.491 232 L N 0.047 121.288 121.223 0.030 0.000 2.027 232 L HA -0.139 4.202 4.340 0.001 0.000 0.206 232 L C 2.562 179.466 176.870 0.058 0.000 1.074 232 L CA 1.025 55.903 54.840 0.064 0.000 0.745 232 L CB -0.738 41.377 42.059 0.095 0.000 0.898 232 L HN 0.305 nan 8.230 nan 0.000 0.433 233 L N -0.122 121.120 121.223 0.032 0.000 2.042 233 L HA -0.210 4.131 4.340 0.001 0.000 0.210 233 L C 2.309 179.196 176.870 0.027 0.000 1.076 233 L CA 1.704 56.556 54.840 0.020 0.000 0.749 233 L CB -0.488 41.573 42.059 0.004 0.000 0.893 233 L HN 0.097 nan 8.230 nan 0.000 0.432 234 L N -0.718 120.523 121.223 0.031 0.000 1.989 234 L HA -0.270 4.071 4.340 0.001 0.000 0.211 234 L C 2.734 179.623 176.870 0.031 0.000 1.071 234 L CA 2.200 57.058 54.840 0.029 0.000 0.749 234 L CB -0.603 41.475 42.059 0.030 0.000 0.890 234 L HN 0.509 nan 8.230 nan 0.000 0.431 235 M N -1.973 117.649 119.600 0.036 0.000 2.374 235 M HA -0.142 4.339 4.480 0.001 0.000 0.264 235 M C 1.517 177.846 176.300 0.047 0.000 1.067 235 M CA 1.725 57.049 55.300 0.040 0.000 1.103 235 M CB -0.478 32.148 32.600 0.043 0.000 1.402 235 M HN 0.041 nan 8.290 nan 0.000 0.444 236 D N 1.416 121.848 120.400 0.054 0.000 2.103 236 D HA -0.077 4.563 4.640 0.001 0.000 0.199 236 D C 1.825 178.146 176.300 0.035 0.000 0.978 236 D CA 1.313 55.348 54.000 0.058 0.000 0.829 236 D CB 0.013 40.854 40.800 0.068 0.000 0.981 236 D HN 0.431 nan 8.370 nan 0.000 0.464 237 K N -0.212 120.203 120.400 0.026 0.000 2.063 237 K HA -0.093 4.228 4.320 0.001 0.000 0.208 237 K C 2.030 178.640 176.600 0.015 0.000 1.048 237 K CA 1.000 57.296 56.287 0.016 0.000 0.928 237 K CB 0.103 32.610 32.500 0.012 0.000 0.713 237 K HN 0.089 nan 8.250 nan 0.000 0.442 238 R N 0.347 120.858 120.500 0.019 0.000 2.254 238 R HA 0.085 4.426 4.340 0.001 0.000 0.195 238 R C 0.151 176.460 176.300 0.017 0.000 0.957 238 R CA 0.100 56.210 56.100 0.017 0.000 1.024 238 R CB 0.245 30.556 30.300 0.019 0.000 0.952 238 R HN 0.016 nan 8.270 nan 0.000 0.484 239 K N 1.870 122.283 120.400 0.021 0.000 3.077 239 K HA -0.175 4.146 4.320 0.001 0.000 0.264 239 K C -0.637 175.974 176.600 0.018 0.000 1.008 239 K CA 0.916 57.214 56.287 0.020 0.000 0.740 239 K CB -1.469 31.037 32.500 0.010 0.000 1.273 239 K HN 0.300 nan 8.250 nan 0.000 0.477 240 D N -0.425 119.988 120.400 0.023 0.000 2.364 240 D HA 0.208 4.849 4.640 0.001 0.000 0.251 240 D C -1.462 174.853 176.300 0.025 0.000 1.282 240 D CA -1.770 52.242 54.000 0.021 0.000 0.927 240 D CB 1.208 42.019 40.800 0.019 0.000 1.267 240 D HN -0.109 nan 8.370 nan 0.000 0.531 241 P HA -0.166 nan 4.420 nan 0.000 0.219 241 P C 1.169 178.485 177.300 0.026 0.000 1.146 241 P CA 0.850 63.967 63.100 0.029 0.000 0.808 241 P CB 0.145 31.864 31.700 0.031 0.000 0.779 242 S N -0.212 115.504 115.700 0.027 0.000 2.515 242 S HA -0.053 4.418 4.470 0.001 0.000 0.231 242 S C 1.901 176.517 174.600 0.027 0.000 0.987 242 S CA 0.953 59.170 58.200 0.029 0.000 0.936 242 S CB -1.310 61.907 63.200 0.029 0.000 0.766 242 S HN 0.296 nan 8.310 nan 0.000 0.528 243 S N 0.436 116.151 115.700 0.025 0.000 2.562 243 S HA 0.204 4.674 4.470 0.001 0.000 0.221 243 S C 0.432 175.047 174.600 0.024 0.000 0.975 243 S CA -0.297 57.917 58.200 0.024 0.000 0.918 243 S CB -0.446 62.767 63.200 0.023 0.000 0.772 243 S HN 0.305 nan 8.310 nan 0.000 0.531 244 V N 3.064 122.990 119.914 0.020 0.000 2.406 244 V HA 0.351 4.471 4.120 0.001 0.000 0.272 244 V C -0.300 175.799 176.094 0.009 0.000 1.043 244 V CA -0.644 61.663 62.300 0.013 0.000 0.915 244 V CB 1.217 33.040 31.823 0.000 0.000 0.988 244 V HN 0.306 nan 8.190 nan 0.000 0.466 245 D N 4.754 125.164 120.400 0.016 0.000 2.473 245 D HA 0.326 4.967 4.640 0.001 0.000 0.226 245 D C 1.098 177.403 176.300 0.007 0.000 1.089 245 D CA -0.282 53.733 54.000 0.026 0.000 0.883 245 D CB 1.034 41.860 40.800 0.044 0.000 1.029 245 D HN 0.438 nan 8.370 nan 0.000 0.517 246 I N 2.654 123.190 120.570 -0.057 0.000 2.151 246 I HA -0.340 3.831 4.170 0.001 0.000 0.243 246 I C 2.325 178.445 176.117 0.006 0.000 1.080 246 I CA 1.119 62.348 61.300 -0.119 0.000 1.339 246 I CB -0.034 37.689 38.000 -0.463 0.000 1.039 246 I HN 0.301 nan 8.210 nan 0.000 0.409 247 K N 0.663 121.116 120.400 0.088 0.000 2.026 247 K HA -0.213 4.108 4.320 0.001 0.000 0.208 247 K C 2.211 178.877 176.600 0.110 0.000 1.048 247 K CA 1.388 57.763 56.287 0.146 0.000 0.929 247 K CB -0.169 32.438 32.500 0.177 0.000 0.713 247 K HN 0.057 nan 8.250 nan 0.000 0.439 248 K N 0.844 121.297 120.400 0.088 0.000 2.063 248 K HA -0.118 4.202 4.320 0.001 0.000 0.208 248 K C 1.936 178.590 176.600 0.090 0.000 1.048 248 K CA 0.967 57.302 56.287 0.081 0.000 0.928 248 K CB -0.317 32.224 32.500 0.067 0.000 0.713 248 K HN -0.075 nan 8.250 nan 0.000 0.442 249 V N 0.756 120.718 119.914 0.079 0.000 2.295 249 V HA -0.231 3.890 4.120 0.001 0.000 0.246 249 V C 2.119 178.280 176.094 0.113 0.000 1.049 249 V CA 1.634 63.987 62.300 0.089 0.000 1.024 249 V CB -0.483 31.375 31.823 0.058 0.000 0.648 249 V HN 0.273 nan 8.190 nan 0.000 0.447 250 L N -0.382 120.906 121.223 0.108 0.000 2.046 250 L HA -0.135 4.205 4.340 0.001 0.000 0.208 250 L C 2.169 179.127 176.870 0.145 0.000 1.077 250 L CA 1.821 56.738 54.840 0.129 0.000 0.747 250 L CB -0.575 41.570 42.059 0.144 0.000 0.896 250 L HN 0.209 nan 8.230 nan 0.000 0.432 251 L N -0.732 120.570 121.223 0.131 0.000 2.083 251 L HA -0.190 4.151 4.340 0.001 0.000 0.209 251 L C 2.551 179.512 176.870 0.151 0.000 1.083 251 L CA 1.310 56.224 54.840 0.123 0.000 0.752 251 L CB -0.508 41.608 42.059 0.094 0.000 0.899 251 L HN 0.328 nan 8.230 nan 0.000 0.433 252 E N 0.532 120.832 120.200 0.167 0.000 2.051 252 E HA -0.234 4.117 4.350 0.001 0.000 0.192 252 E C 2.220 179.031 176.600 0.351 0.000 0.991 252 E CA 1.631 58.166 56.400 0.225 0.000 0.799 252 E CB -0.150 29.679 29.700 0.215 0.000 0.748 252 E HN 0.320 nan 8.360 nan 0.000 0.449 253 M N -0.327 119.464 119.600 0.318 0.000 2.159 253 M HA -0.107 4.373 4.480 0.001 0.000 0.263 253 M C 2.271 178.812 176.300 0.402 0.000 1.063 253 M CA 1.461 56.991 55.300 0.383 0.000 1.110 253 M CB -0.234 32.498 32.600 0.219 0.000 1.374 253 M HN 0.001 nan 8.290 nan 0.000 0.411 254 R N 0.361 121.032 120.500 0.285 0.000 2.328 254 R HA -0.080 4.261 4.340 0.001 0.000 0.207 254 R C 1.764 178.289 176.300 0.374 0.000 1.056 254 R CA 0.749 57.018 56.100 0.281 0.000 1.016 254 R CB -0.118 30.300 30.300 0.197 0.000 0.872 254 R HN 0.412 nan 8.270 nan 0.000 0.471 255 K N -0.667 119.905 120.400 0.287 0.000 2.288 255 K HA -0.054 4.267 4.320 0.001 0.000 0.201 255 K C 1.013 177.751 176.600 0.230 0.000 1.048 255 K CA 0.992 57.402 56.287 0.206 0.000 0.956 255 K CB 0.167 32.573 32.500 -0.158 0.000 0.746 255 K HN 0.132 nan 8.250 nan 0.000 0.461 256 F N 0.096 120.342 119.950 0.492 0.000 2.582 256 F HA 0.193 4.720 4.527 0.001 0.000 0.290 256 F C 0.842 176.771 175.800 0.215 0.000 1.115 256 F CA -0.109 58.097 58.000 0.343 0.000 1.445 256 F CB 0.508 39.618 39.000 0.183 0.000 1.126 256 F HN -0.210 nan 8.300 nan 0.000 0.574 257 R N 0.878 121.535 120.500 0.262 0.000 2.561 257 R HA 0.384 4.725 4.340 0.001 0.000 0.266 257 R C -0.790 175.417 176.300 -0.156 0.000 1.091 257 R CA -0.746 55.243 56.100 -0.183 0.000 0.927 257 R CB 1.450 31.711 30.300 -0.065 0.000 1.240 257 R HN 0.098 nan 8.270 nan 0.000 0.449 258 M N 1.918 121.245 119.600 -0.455 0.000 2.245 258 M HA 0.353 4.834 4.480 0.001 0.000 0.330 258 M C 0.918 177.203 176.300 -0.025 0.000 1.098 258 M CA 1.232 56.459 55.300 -0.122 0.000 1.172 258 M CB 0.658 33.171 32.600 -0.145 0.000 1.467 258 M HN 0.807 nan 8.290 nan 0.000 0.454 259 G N 2.283 111.110 108.800 0.046 0.000 2.203 259 G HA2 -0.232 3.729 3.960 0.001 0.000 0.263 259 G HA3 -0.232 3.729 3.960 0.001 0.000 0.263 259 G C -0.070 174.869 174.900 0.065 0.000 1.012 259 G CA 0.261 45.397 45.100 0.060 0.000 0.749 259 G HN 0.786 nan 8.290 nan 0.000 0.512 260 L N 0.193 121.459 121.223 0.072 0.000 2.562 260 L HA 0.370 4.711 4.340 0.001 0.000 0.271 260 L C 1.270 178.206 176.870 0.111 0.000 1.167 260 L CA 0.142 55.021 54.840 0.066 0.000 0.917 260 L CB 0.052 42.158 42.059 0.079 0.000 1.187 260 L HN 0.347 nan 8.230 nan 0.000 0.482 261 I N 3.135 123.744 120.570 0.065 0.000 7.624 261 I HA -0.225 3.946 4.170 0.001 0.000 0.126 261 I C 0.627 176.831 176.117 0.144 0.000 1.843 261 I CA 0.076 61.425 61.300 0.081 0.000 2.037 261 I CB -0.134 37.958 38.000 0.153 0.000 3.685 261 I HN 0.793 nan 8.210 nan 0.000 0.169 262 Q N 2.784 122.587 119.800 0.005 0.000 2.408 262 Q HA 0.122 4.462 4.340 0.001 0.000 0.205 262 Q C 0.841 176.899 176.000 0.096 0.000 0.919 262 Q CA 1.332 57.187 55.803 0.087 0.000 0.932 262 Q CB 0.894 29.552 28.738 -0.133 0.000 1.058 262 Q HN 0.848 nan 8.270 nan 0.000 0.517 263 T N -5.323 109.091 114.554 -0.233 0.000 2.883 263 T HA 0.631 4.982 4.350 0.001 0.000 0.301 263 T C 0.708 174.871 174.700 -0.895 0.000 1.158 263 T CA -0.190 61.666 62.100 -0.407 0.000 1.007 263 T CB 1.661 70.477 68.868 -0.086 0.000 1.186 263 T HN -0.103 nan 8.240 nan 0.000 0.499 264 A N 0.690 123.061 122.820 -0.749 0.000 1.972 264 A HA -0.002 4.319 4.320 0.001 0.000 0.219 264 A C 1.859 179.282 177.584 -0.269 0.000 1.169 264 A CA 2.056 53.831 52.037 -0.436 0.000 0.635 264 A CB -1.155 17.856 19.000 0.019 0.000 0.810 264 A HN 0.940 nan 8.150 nan 0.000 0.446 265 D N -0.775 119.486 120.400 -0.232 0.000 2.183 265 D HA -0.109 4.532 4.640 0.001 0.000 0.203 265 D C 2.168 178.361 176.300 -0.177 0.000 0.969 265 D CA 1.175 55.040 54.000 -0.225 0.000 0.842 265 D CB -0.132 40.585 40.800 -0.138 0.000 0.957 265 D HN 0.576 nan 8.370 nan 0.000 0.484 266 Q N -0.558 119.156 119.800 -0.143 0.000 2.124 266 Q HA -0.121 4.219 4.340 0.001 0.000 0.202 266 Q C 2.060 178.054 176.000 -0.011 0.000 0.977 266 Q CA 0.669 56.445 55.803 -0.045 0.000 0.850 266 Q CB -0.065 28.648 28.738 -0.042 0.000 0.901 266 Q HN 0.283 nan 8.270 nan 0.000 0.429 267 L N 1.003 122.184 121.223 -0.071 0.000 2.017 267 L HA -0.194 4.147 4.340 0.001 0.000 0.208 267 L C 2.374 179.260 176.870 0.027 0.000 1.073 267 L CA 1.838 56.730 54.840 0.086 0.000 0.745 267 L CB -0.437 41.754 42.059 0.219 0.000 0.894 267 L HN 0.038 nan 8.230 nan 0.000 0.432 268 R N -1.508 118.741 120.500 -0.418 0.000 2.105 268 R HA -0.251 4.090 4.340 0.001 0.000 0.239 268 R C 2.370 178.525 176.300 -0.241 0.000 1.135 268 R CA 1.985 57.562 56.100 -0.871 0.000 0.967 268 R CB -0.596 28.832 30.300 -1.454 0.000 0.861 268 R HN 0.449 nan 8.270 nan 0.000 0.442 269 F N 1.022 120.805 119.950 -0.279 0.000 2.171 269 F HA -0.147 4.381 4.527 0.001 0.000 0.300 269 F C 2.206 177.859 175.800 -0.245 0.000 1.090 269 F CA 1.698 59.541 58.000 -0.262 0.000 1.293 269 F CB -0.182 38.627 39.000 -0.317 0.000 1.013 269 F HN -0.023 nan 8.300 nan 0.000 0.486 270 S N -0.406 115.242 115.700 -0.086 0.000 2.359 270 S HA -0.243 4.227 4.470 0.001 0.000 0.224 270 S C 1.766 176.254 174.600 -0.187 0.000 1.035 270 S CA 1.620 59.729 58.200 -0.152 0.000 1.018 270 S CB -0.777 62.419 63.200 -0.008 0.000 0.876 270 S HN 0.473 nan 8.310 nan 0.000 0.448 271 Y N 1.756 121.963 120.300 -0.156 0.000 2.128 271 Y HA -0.104 4.446 4.550 0.001 0.000 0.284 271 Y C 2.203 177.891 175.900 -0.353 0.000 1.154 271 Y CA 1.043 59.086 58.100 -0.096 0.000 1.149 271 Y CB -0.567 38.033 38.460 0.234 0.000 0.976 271 Y HN 0.159 nan 8.280 nan 0.000 0.505 272 L N -1.090 119.911 121.223 -0.370 0.000 2.012 272 L HA -0.301 4.040 4.340 0.001 0.000 0.210 272 L C 2.683 179.217 176.870 -0.559 0.000 1.073 272 L CA 1.281 55.770 54.840 -0.584 0.000 0.748 272 L CB -0.959 40.700 42.059 -0.666 0.000 0.891 272 L HN 0.250 nan 8.230 nan 0.000 0.431 273 A N -0.424 121.960 122.820 -0.725 0.000 1.908 273 A HA -0.160 4.161 4.320 0.001 0.000 0.218 273 A C 2.303 179.709 177.584 -0.297 0.000 1.181 273 A CA 1.926 53.623 52.037 -0.568 0.000 0.627 273 A CB -0.840 17.765 19.000 -0.659 0.000 0.818 273 A HN 0.218 nan 8.150 nan 0.000 0.445 274 V N 0.145 119.912 119.914 -0.245 0.000 2.307 274 V HA -0.258 3.863 4.120 0.001 0.000 0.245 274 V C 2.420 178.455 176.094 -0.097 0.000 1.045 274 V CA 2.007 64.227 62.300 -0.133 0.000 1.024 274 V CB -0.725 31.010 31.823 -0.146 0.000 0.651 274 V HN 0.570 nan 8.190 nan 0.000 0.449 275 I N 0.174 120.660 120.570 -0.141 0.000 2.226 275 I HA -0.239 3.931 4.170 0.001 0.000 0.245 275 I C 2.614 178.694 176.117 -0.060 0.000 1.100 275 I CA 1.816 63.056 61.300 -0.101 0.000 1.374 275 I CB -0.312 37.589 38.000 -0.165 0.000 1.057 275 I HN 0.351 nan 8.210 nan 0.000 0.413 276 E N 1.416 121.554 120.200 -0.104 0.000 2.072 276 E HA -0.131 4.220 4.350 0.001 0.000 0.191 276 E C 2.195 178.877 176.600 0.136 0.000 0.985 276 E CA 1.584 57.977 56.400 -0.011 0.000 0.801 276 E CB -0.561 29.069 29.700 -0.117 0.000 0.750 276 E HN 0.356 nan 8.360 nan 0.000 0.452 277 G N 0.245 109.066 108.800 0.034 0.000 2.448 277 G HA2 -0.224 3.737 3.960 0.001 0.000 0.219 277 G HA3 -0.224 3.737 3.960 0.001 0.000 0.219 277 G C 1.674 176.752 174.900 0.295 0.000 1.127 277 G CA 0.903 46.111 45.100 0.180 0.000 0.766 277 G HN 0.441 nan 8.290 nan 0.000 0.552 278 A N 0.893 123.814 122.820 0.168 0.000 2.024 278 A HA -0.067 4.254 4.320 0.001 0.000 0.220 278 A C 2.279 179.958 177.584 0.157 0.000 1.164 278 A CA 1.958 54.082 52.037 0.145 0.000 0.643 278 A CB -0.331 18.712 19.000 0.072 0.000 0.806 278 A HN 0.423 nan 8.150 nan 0.000 0.451 279 K N -1.665 118.839 120.400 0.174 0.000 2.057 279 K HA -0.133 4.188 4.320 0.001 0.000 0.207 279 K C 1.770 178.436 176.600 0.110 0.000 1.049 279 K CA 1.626 57.984 56.287 0.120 0.000 0.931 279 K CB -0.320 32.248 32.500 0.115 0.000 0.714 279 K HN 0.559 nan 8.250 nan 0.000 0.440 280 F N 1.868 121.862 119.950 0.074 0.000 2.098 280 F HA -0.164 4.363 4.527 0.001 0.000 0.294 280 F C 1.911 177.771 175.800 0.099 0.000 1.107 280 F CA 1.068 59.092 58.000 0.040 0.000 1.234 280 F CB -0.063 38.992 39.000 0.092 0.000 1.002 280 F HN -0.160 nan 8.300 nan 0.000 0.472 281 I N 0.550 121.351 120.570 0.384 0.000 2.194 281 I HA -0.306 3.865 4.170 0.001 0.000 0.246 281 I C 1.968 178.108 176.117 0.038 0.000 1.093 281 I CA 1.419 62.862 61.300 0.238 0.000 1.355 281 I CB -1.306 36.837 38.000 0.238 0.000 1.046 281 I HN 0.272 nan 8.210 nan 0.000 0.413 282 M N -0.130 119.485 119.600 0.024 0.000 2.633 282 M HA 0.161 4.642 4.480 0.001 0.000 0.226 282 M C 1.486 177.743 176.300 -0.072 0.000 1.137 282 M CA 0.603 55.893 55.300 -0.016 0.000 1.020 282 M CB -0.981 31.623 32.600 0.008 0.000 1.675 282 M HN 0.482 nan 8.290 nan 0.000 0.500 283 G N 0.053 108.762 108.800 -0.153 0.000 2.255 283 G HA2 -0.178 3.783 3.960 0.001 0.000 0.196 283 G HA3 -0.178 3.783 3.960 0.001 0.000 0.196 283 G C 0.063 174.837 174.900 -0.211 0.000 0.998 283 G CA -0.091 44.901 45.100 -0.180 0.000 0.656 283 G HN 0.423 nan 8.290 nan 0.000 0.490 284 D N 1.474 121.750 120.400 -0.207 0.000 2.564 284 D HA 0.591 5.231 4.640 0.001 0.000 0.226 284 D C 1.623 177.761 176.300 -0.270 0.000 1.149 284 D CA 0.335 54.224 54.000 -0.186 0.000 0.994 284 D CB 0.235 40.965 40.800 -0.117 0.000 1.029 284 D HN 0.065 nan 8.370 nan 0.000 0.517 285 S N 0.341 115.836 115.700 -0.342 0.000 2.419 285 S HA -0.185 4.285 4.470 0.001 0.000 0.233 285 S C 2.042 176.580 174.600 -0.104 0.000 1.016 285 S CA 1.134 59.133 58.200 -0.335 0.000 0.974 285 S CB -0.101 62.937 63.200 -0.271 0.000 0.786 285 S HN 0.633 nan 8.310 nan 0.000 0.492 286 S N 1.111 116.729 115.700 -0.137 0.000 2.469 286 S HA -0.013 4.458 4.470 0.001 0.000 0.238 286 S C 1.734 176.194 174.600 -0.234 0.000 0.998 286 S CA 0.797 58.917 58.200 -0.134 0.000 0.957 286 S CB -0.562 62.573 63.200 -0.108 0.000 0.764 286 S HN 0.283 nan 8.310 nan 0.000 0.514 287 V N 1.625 121.343 119.914 -0.326 0.000 2.594 287 V HA -0.200 3.921 4.120 0.001 0.000 0.253 287 V C 2.734 178.152 176.094 -1.127 0.000 1.069 287 V CA 2.384 64.316 62.300 -0.613 0.000 1.082 287 V CB -0.764 30.718 31.823 -0.568 0.000 0.680 287 V HN 0.758 nan 8.190 nan 0.000 0.469 288 Q N -0.334 118.956 119.800 -0.851 0.000 2.084 288 Q HA -0.300 4.040 4.340 0.001 0.000 0.202 288 Q C 1.979 177.765 176.000 -0.356 0.000 0.978 288 Q CA 2.542 57.879 55.803 -0.776 0.000 0.844 288 Q CB -0.267 28.299 28.738 -0.287 0.000 0.898 288 Q HN 0.786 nan 8.270 nan 0.000 0.426 289 D N -0.641 119.625 120.400 -0.223 0.000 2.219 289 D HA -0.156 4.484 4.640 0.001 0.000 0.205 289 D C 1.801 178.041 176.300 -0.101 0.000 0.970 289 D CA 1.120 55.061 54.000 -0.099 0.000 0.851 289 D CB 0.159 40.922 40.800 -0.062 0.000 0.943 289 D HN 0.368 nan 8.370 nan 0.000 0.488 290 Q N -0.869 118.809 119.800 -0.204 0.000 2.119 290 Q HA -0.122 4.219 4.340 0.001 0.000 0.201 290 Q C 1.716 177.709 176.000 -0.012 0.000 0.972 290 Q CA 0.962 56.685 55.803 -0.134 0.000 0.847 290 Q CB -0.115 28.509 28.738 -0.190 0.000 0.903 290 Q HN 0.487 nan 8.270 nan 0.000 0.433 291 W N 1.424 122.682 121.300 -0.070 0.000 2.388 291 W HA -0.079 4.581 4.660 0.001 0.000 0.294 291 W C 2.075 178.564 176.519 -0.050 0.000 1.212 291 W CA 0.646 57.943 57.345 -0.080 0.000 1.271 291 W CB -0.724 28.663 29.460 -0.122 0.000 1.126 291 W HN 0.182 nan 8.180 nan 0.000 0.535 292 K N 0.627 121.146 120.400 0.197 0.000 2.032 292 K HA -0.234 4.086 4.320 0.001 0.000 0.209 292 K C 1.911 178.564 176.600 0.088 0.000 1.048 292 K CA 1.977 58.356 56.287 0.153 0.000 0.927 292 K CB -0.076 32.492 32.500 0.115 0.000 0.712 292 K HN -0.176 nan 8.250 nan 0.000 0.441 293 E N 0.786 121.010 120.200 0.039 0.000 2.031 293 E HA -0.106 4.245 4.350 0.001 0.000 0.193 293 E C 1.892 178.397 176.600 -0.158 0.000 0.994 293 E CA 1.196 57.598 56.400 0.002 0.000 0.800 293 E CB -0.122 29.587 29.700 0.014 0.000 0.752 293 E HN 0.287 nan 8.360 nan 0.000 0.447 294 L N 0.561 121.688 121.223 -0.159 0.000 2.265 294 L HA -0.151 4.190 4.340 0.001 0.000 0.215 294 L C 2.302 178.841 176.870 -0.552 0.000 1.117 294 L CA 1.318 55.960 54.840 -0.331 0.000 0.782 294 L CB -0.516 41.502 42.059 -0.069 0.000 0.914 294 L HN 0.202 nan 8.230 nan 0.000 0.441 295 S N -2.208 113.336 115.700 -0.260 0.000 2.461 295 S HA -0.153 4.318 4.470 0.001 0.000 0.228 295 S C 0.770 175.341 174.600 -0.049 0.000 1.005 295 S CA 0.002 58.120 58.200 -0.136 0.000 0.942 295 S CB -0.258 63.033 63.200 0.152 0.000 0.776 295 S HN 0.523 nan 8.310 nan 0.000 0.514 296 H N 1.626 120.779 119.070 0.139 0.000 2.748 296 H HA -0.124 4.433 4.556 0.001 0.000 0.322 296 H C 0.858 176.293 175.328 0.179 0.000 1.208 296 H CA 1.187 57.307 56.048 0.121 0.000 1.151 296 H CB -2.386 27.417 29.762 0.068 0.000 1.505 296 H HN 0.961 nan 8.280 nan 0.000 0.429 297 E N -0.216 120.165 120.200 0.300 0.000 2.418 297 E HA -0.058 4.293 4.350 0.001 0.000 0.197 297 E C 0.261 176.912 176.600 0.084 0.000 1.026 297 E CA 0.407 56.955 56.400 0.246 0.000 0.862 297 E CB 0.391 30.235 29.700 0.240 0.000 0.799 297 E HN 0.445 nan 8.360 nan 0.000 0.518 298 D N 0.000 120.460 120.400 0.100 0.000 6.856 298 D HA 0.000 4.641 4.640 0.001 0.000 0.175 298 D CA 0.000 54.029 54.000 0.048 0.000 0.868 298 D CB 0.000 40.836 40.800 0.059 0.000 0.688 298 D HN 0.000 nan 8.370 nan 0.000 0.683