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 2euo_1_A DATA FIRST_RESID 4 DATA SEQUENCE LVHVASVEKG RSYEDFQKVY NAIALKLRED DEYDNYIGYG PVLVRLAWHI DATA SEQUENCE SGTWDKHDNT GGSYGGTYRF KKEFNDPSNA GLQNGFKFLE PIHKEFPWIS DATA SEQUENCE SGDLFSLGGV TAVQEMQGPK IPWRCGRVDT PEDTTPDNGR LPDADKDAGY DATA SEQUENCE VRTFFQRLNM NDREVVALMG AHALGKTHLK NSGYEGPGGA ANNVFTNEFY DATA SEQUENCE LNLLNEDWKL EKNDANNEQW DSKSGYMMLP TDYSLIQDPK YLSIVKEYAN DATA SEQUENCE DQDKFFKDFS KAFEKLLENG ITFPKDAPSP FIFKTLEEQG L 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 4 L HA 0.000 nan 4.340 nan 0.000 0.249 4 L C 0.000 176.702 176.870 -0.280 0.000 1.165 4 L CA 0.000 54.724 54.840 -0.193 0.000 0.813 4 L CB 0.000 41.936 42.059 -0.205 0.000 0.961 5 V N 2.778 122.516 119.914 -0.293 0.000 2.513 5 V HA 0.467 4.587 4.120 -0.000 0.000 0.299 5 V C -0.651 175.197 176.094 -0.410 0.000 1.035 5 V CA -0.446 61.678 62.300 -0.294 0.000 0.889 5 V CB 1.946 33.673 31.823 -0.159 0.000 0.988 5 V HN 0.652 nan 8.190 nan 0.000 0.440 6 H N 2.215 121.059 119.070 -0.377 0.000 2.718 6 H HA 0.511 5.067 4.556 -0.000 0.000 0.295 6 H C -0.688 174.252 175.328 -0.647 0.000 1.051 6 H CA -0.688 54.893 56.048 -0.778 0.000 1.260 6 H CB 1.660 30.582 29.762 -1.400 0.000 1.403 6 H HN 0.468 nan 8.280 nan 0.000 0.488 7 V N 2.833 122.615 119.914 -0.219 0.000 2.461 7 V HA 0.282 4.402 4.120 -0.000 0.000 0.275 7 V C 0.664 176.776 176.094 0.030 0.000 1.047 7 V CA -0.781 61.449 62.300 -0.117 0.000 0.955 7 V CB 0.950 32.748 31.823 -0.042 0.000 0.988 7 V HN 0.865 nan 8.190 nan 0.000 0.471 8 A N 4.172 126.932 122.820 -0.100 0.000 2.520 8 A HA 0.427 4.747 4.320 -0.000 0.000 0.245 8 A C 0.523 178.142 177.584 0.057 0.000 1.072 8 A CA 0.301 52.324 52.037 -0.024 0.000 0.761 8 A CB 0.256 19.106 19.000 -0.250 0.000 1.004 8 A HN 0.850 nan 8.150 nan 0.000 0.499 9 S N 2.564 118.317 115.700 0.088 0.000 2.707 9 S HA 0.436 4.906 4.470 -0.000 0.000 0.312 9 S C -0.437 174.228 174.600 0.109 0.000 1.116 9 S CA -0.607 57.648 58.200 0.092 0.000 1.078 9 S CB 0.461 63.720 63.200 0.097 0.000 0.997 9 S HN 0.731 nan 8.310 nan 0.000 0.477 10 V N 5.047 125.039 119.914 0.129 0.000 2.617 10 V HA 0.048 4.168 4.120 -0.000 0.000 0.304 10 V C 0.522 176.750 176.094 0.223 0.000 1.040 10 V CA 0.001 62.421 62.300 0.199 0.000 1.149 10 V CB -0.118 31.827 31.823 0.205 0.000 0.914 10 V HN 0.826 nan 8.190 nan 0.000 0.487 11 E N 3.552 123.950 120.200 0.331 0.000 2.652 11 E HA -0.032 4.318 4.350 -0.000 0.000 0.255 11 E C 0.298 176.994 176.600 0.160 0.000 0.952 11 E CA 0.322 56.897 56.400 0.291 0.000 0.947 11 E CB 0.128 30.111 29.700 0.471 0.000 0.912 11 E HN 0.525 nan 8.360 nan 0.000 0.489 12 K N 2.061 122.522 120.400 0.103 0.000 2.453 12 K HA 0.072 4.392 4.320 -0.000 0.000 0.280 12 K C 0.873 177.463 176.600 -0.016 0.000 1.045 12 K CA 0.943 57.261 56.287 0.051 0.000 1.059 12 K CB -0.103 32.424 32.500 0.045 0.000 0.901 12 K HN 0.716 nan 8.250 nan 0.000 0.475 13 G N 3.422 112.216 108.800 -0.010 0.000 2.159 13 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.256 13 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.256 13 G C -0.210 174.622 174.900 -0.114 0.000 0.977 13 G CA -0.116 44.950 45.100 -0.056 0.000 0.652 13 G HN 0.553 nan 8.290 nan 0.000 0.531 14 R N 0.561 120.998 120.500 -0.105 0.000 2.486 14 R HA 0.770 5.110 4.340 -0.000 0.000 0.286 14 R C 0.500 176.841 176.300 0.070 0.000 0.999 14 R CA 0.322 56.285 56.100 -0.227 0.000 0.993 14 R CB 1.552 31.553 30.300 -0.498 0.000 1.084 14 R HN 0.705 nan 8.270 nan 0.000 0.487 15 S N 0.178 115.896 115.700 0.031 0.000 2.811 15 S HA 0.183 4.653 4.470 -0.000 0.000 0.311 15 S C 0.832 175.532 174.600 0.168 0.000 1.152 15 S CA -0.762 57.557 58.200 0.199 0.000 0.864 15 S CB 0.601 63.865 63.200 0.106 0.000 1.226 15 S HN 0.649 nan 8.310 nan 0.000 0.541 16 Y N 1.690 121.871 120.300 -0.199 0.000 2.096 16 Y HA -0.233 4.317 4.550 -0.000 0.000 0.278 16 Y C 1.993 177.817 175.900 -0.127 0.000 1.192 16 Y CA 2.791 60.534 58.100 -0.594 0.000 1.143 16 Y CB -0.725 37.412 38.460 -0.537 0.000 0.963 16 Y HN 0.800 nan 8.280 nan 0.000 0.505 17 E N 0.384 120.514 120.200 -0.117 0.000 2.110 17 E HA -0.187 4.163 4.350 -0.000 0.000 0.193 17 E C 1.893 178.384 176.600 -0.181 0.000 0.988 17 E CA 1.524 57.819 56.400 -0.174 0.000 0.804 17 E CB -0.400 29.276 29.700 -0.040 0.000 0.745 17 E HN 0.592 nan 8.360 nan 0.000 0.458 18 D N -0.218 120.066 120.400 -0.194 0.000 2.097 18 D HA -0.148 4.492 4.640 -0.000 0.000 0.195 18 D C 1.739 177.916 176.300 -0.206 0.000 0.989 18 D CA 0.995 54.835 54.000 -0.266 0.000 0.827 18 D CB -0.288 40.120 40.800 -0.653 0.000 0.966 18 D HN 0.221 nan 8.370 nan 0.000 0.456 19 F N 0.906 120.866 119.950 0.016 0.000 2.234 19 F HA -0.098 4.429 4.527 -0.000 0.000 0.299 19 F C 2.641 178.151 175.800 -0.483 0.000 1.087 19 F CA 0.532 58.496 58.000 -0.059 0.000 1.340 19 F CB -0.536 38.645 39.000 0.302 0.000 1.031 19 F HN -0.122 nan 8.300 nan 0.000 0.500 20 Q N 1.202 120.843 119.800 -0.265 0.000 2.135 20 Q HA -0.198 4.142 4.340 -0.000 0.000 0.204 20 Q C 1.852 177.673 176.000 -0.299 0.000 0.981 20 Q CA 1.783 57.352 55.803 -0.392 0.000 0.856 20 Q CB -0.246 28.251 28.738 -0.402 0.000 0.902 20 Q HN 0.309 nan 8.270 nan 0.000 0.425 21 K N -1.011 119.235 120.400 -0.255 0.000 2.097 21 K HA -0.080 4.240 4.320 -0.000 0.000 0.206 21 K C 1.942 178.238 176.600 -0.508 0.000 1.049 21 K CA 1.355 57.516 56.287 -0.210 0.000 0.933 21 K CB 0.015 32.507 32.500 -0.014 0.000 0.717 21 K HN 0.079 nan 8.250 nan 0.000 0.442 22 V N 0.465 119.881 119.914 -0.830 0.000 2.323 22 V HA -0.246 3.874 4.120 -0.000 0.000 0.244 22 V C 1.999 177.745 176.094 -0.580 0.000 1.041 22 V CA 1.506 63.162 62.300 -1.074 0.000 1.025 22 V CB -0.601 30.642 31.823 -0.967 0.000 0.656 22 V HN 0.252 nan 8.190 nan 0.000 0.451 23 Y N 1.988 121.874 120.300 -0.691 0.000 2.114 23 Y HA -0.327 4.223 4.550 -0.000 0.000 0.282 23 Y C 2.334 178.029 175.900 -0.341 0.000 1.165 23 Y CA 2.299 60.039 58.100 -0.600 0.000 1.148 23 Y CB -0.713 37.229 38.460 -0.864 0.000 0.972 23 Y HN 0.365 nan 8.280 nan 0.000 0.504 24 N N -0.209 118.505 118.700 0.023 0.000 2.120 24 N HA -0.191 4.549 4.740 -0.000 0.000 0.188 24 N C 2.005 177.491 175.510 -0.040 0.000 1.024 24 N CA 0.804 53.887 53.050 0.055 0.000 0.852 24 N CB -0.348 38.165 38.487 0.044 0.000 1.003 24 N HN 0.481 nan 8.380 nan 0.000 0.424 25 A N 1.492 124.271 122.820 -0.068 0.000 1.902 25 A HA -0.124 4.196 4.320 -0.000 0.000 0.217 25 A C 2.139 179.664 177.584 -0.097 0.000 1.181 25 A CA 1.069 53.093 52.037 -0.020 0.000 0.623 25 A CB -0.664 18.436 19.000 0.165 0.000 0.818 25 A HN 0.180 nan 8.150 nan 0.000 0.443 26 I N -0.214 120.256 120.570 -0.167 0.000 2.163 26 I HA -0.305 3.865 4.170 -0.000 0.000 0.243 26 I C 2.943 179.020 176.117 -0.066 0.000 1.085 26 I CA 1.250 62.484 61.300 -0.109 0.000 1.347 26 I CB -0.323 37.551 38.000 -0.211 0.000 1.044 26 I HN 0.354 nan 8.210 nan 0.000 0.408 27 A N 0.571 123.271 122.820 -0.199 0.000 1.930 27 A HA -0.091 4.229 4.320 -0.000 0.000 0.217 27 A C 2.290 179.866 177.584 -0.014 0.000 1.175 27 A CA 1.181 53.136 52.037 -0.137 0.000 0.627 27 A CB -0.715 18.187 19.000 -0.163 0.000 0.815 27 A HN 0.370 nan 8.150 nan 0.000 0.443 28 L N -0.766 120.449 121.223 -0.012 0.000 2.093 28 L HA -0.155 4.185 4.340 -0.000 0.000 0.208 28 L C 2.609 179.485 176.870 0.010 0.000 1.085 28 L CA 1.790 56.634 54.840 0.006 0.000 0.755 28 L CB -0.309 41.747 42.059 -0.004 0.000 0.904 28 L HN 0.414 nan 8.230 nan 0.000 0.435 29 K N 0.426 120.815 120.400 -0.018 0.000 2.103 29 K HA -0.132 4.188 4.320 -0.000 0.000 0.204 29 K C 2.165 178.887 176.600 0.202 0.000 1.052 29 K CA 0.901 57.155 56.287 -0.055 0.000 0.945 29 K CB 0.021 32.264 32.500 -0.429 0.000 0.722 29 K HN 0.213 nan 8.250 nan 0.000 0.443 30 L N 0.700 122.119 121.223 0.327 0.000 2.042 30 L HA -0.222 4.118 4.340 -0.000 0.000 0.210 30 L C 2.824 179.799 176.870 0.176 0.000 1.076 30 L CA 1.493 56.487 54.840 0.258 0.000 0.749 30 L CB -0.429 41.683 42.059 0.088 0.000 0.893 30 L HN 0.272 nan 8.230 nan 0.000 0.432 31 R N 0.305 120.875 120.500 0.116 0.000 2.075 31 R HA -0.226 4.114 4.340 -0.000 0.000 0.232 31 R C 2.206 178.568 176.300 0.105 0.000 1.126 31 R CA 1.905 58.062 56.100 0.095 0.000 0.963 31 R CB -0.173 30.167 30.300 0.067 0.000 0.858 31 R HN 0.395 nan 8.270 nan 0.000 0.435 32 E N 0.227 120.483 120.200 0.095 0.000 2.051 32 E HA -0.155 4.194 4.350 -0.000 0.000 0.192 32 E C -0.060 176.617 176.600 0.127 0.000 0.991 32 E CA 1.255 57.705 56.400 0.084 0.000 0.799 32 E CB 0.066 29.788 29.700 0.037 0.000 0.748 32 E HN 0.263 nan 8.360 nan 0.000 0.449 33 D N 1.509 122.025 120.400 0.193 0.000 2.994 33 D HA -0.034 4.606 4.640 -0.000 0.000 0.240 33 D C -0.088 176.384 176.300 0.288 0.000 1.195 33 D CA 0.141 54.307 54.000 0.277 0.000 0.957 33 D CB 0.249 41.301 40.800 0.421 0.000 1.105 33 D HN 0.329 nan 8.370 nan 0.000 0.477 34 D N -0.839 119.680 120.400 0.199 0.000 2.349 34 D HA -0.098 4.542 4.640 -0.000 0.000 0.224 34 D C 0.904 177.291 176.300 0.145 0.000 1.029 34 D CA 0.334 54.445 54.000 0.184 0.000 0.879 34 D CB 0.174 41.077 40.800 0.172 0.000 0.906 34 D HN 0.287 nan 8.370 nan 0.000 0.528 35 E N -0.719 119.518 120.200 0.061 0.000 2.400 35 E HA -0.055 4.295 4.350 -0.000 0.000 0.195 35 E C -0.016 176.401 176.600 -0.305 0.000 1.012 35 E CA -0.393 55.859 56.400 -0.247 0.000 0.875 35 E CB 0.005 29.576 29.700 -0.215 0.000 0.859 35 E HN 0.311 nan 8.360 nan 0.000 0.498 36 Y N 2.862 123.035 120.300 -0.213 0.000 2.895 36 Y HA -0.154 4.396 4.550 -0.000 0.000 0.334 36 Y C 0.373 176.093 175.900 -0.300 0.000 1.261 36 Y CA 0.388 58.298 58.100 -0.317 0.000 1.560 36 Y CB 0.171 38.233 38.460 -0.664 0.000 1.253 36 Y HN -0.003 nan 8.280 nan 0.000 0.582 37 D N 4.618 124.418 120.400 -1.001 0.000 2.746 37 D HA -0.302 4.338 4.640 -0.000 0.000 0.241 37 D C -0.329 175.759 176.300 -0.352 0.000 1.140 37 D CA 1.535 55.068 54.000 -0.779 0.000 0.707 37 D CB -1.631 38.597 40.800 -0.954 0.000 1.034 37 D HN 0.926 nan 8.370 nan 0.000 0.423 38 N N 0.011 118.520 118.700 -0.319 0.000 2.725 38 N HA -0.300 4.440 4.740 -0.000 0.000 0.251 38 N C -0.106 175.428 175.510 0.040 0.000 1.031 38 N CA 0.932 53.892 53.050 -0.149 0.000 0.720 38 N CB -1.291 37.201 38.487 0.009 0.000 0.930 38 N HN 0.585 nan 8.380 nan 0.000 0.543 39 Y N -4.922 115.350 120.300 -0.046 0.000 4.879 39 Y HA -0.318 4.232 4.550 0.000 0.000 0.247 39 Y C 1.379 177.280 175.900 0.001 0.000 0.985 39 Y CA 0.723 58.821 58.100 -0.003 0.000 2.000 39 Y CB -2.099 36.365 38.460 0.007 0.000 1.519 39 Y HN 0.385 nan 8.280 nan 0.000 0.613 40 I N 0.055 120.654 120.570 0.049 0.000 2.353 40 I HA 0.038 4.208 4.170 -0.000 0.000 0.248 40 I C 1.800 177.962 176.117 0.074 0.000 1.119 40 I CA 1.401 62.728 61.300 0.045 0.000 1.417 40 I CB -0.490 37.509 38.000 -0.003 0.000 1.078 40 I HN 0.543 nan 8.210 nan 0.000 0.421 41 G N -0.327 108.526 108.800 0.088 0.000 2.796 41 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.571 41 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.571 41 G C -0.173 174.815 174.900 0.147 0.000 1.370 41 G CA -0.207 44.983 45.100 0.149 0.000 0.856 41 G HN 0.167 nan 8.290 nan 0.000 0.538 42 Y N 1.663 121.960 120.300 -0.005 0.000 2.529 42 Y HA 0.234 4.784 4.550 -0.000 0.000 0.290 42 Y C 2.728 178.458 175.900 -0.282 0.000 1.177 42 Y CA 1.411 59.333 58.100 -0.296 0.000 1.305 42 Y CB 0.049 38.012 38.460 -0.828 0.000 1.047 42 Y HN 0.780 nan 8.280 nan 0.000 0.522 43 G N 1.463 110.244 108.800 -0.031 0.000 2.480 43 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.216 43 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.216 43 G C -0.548 174.341 174.900 -0.018 0.000 1.200 43 G CA 0.863 45.932 45.100 -0.051 0.000 0.782 43 G HN 0.266 nan 8.290 nan 0.000 0.554 44 P HA -0.095 nan 4.420 nan 0.000 0.215 44 P C 2.149 179.484 177.300 0.058 0.000 1.157 44 P CA 0.976 64.103 63.100 0.046 0.000 0.874 44 P CB -0.210 31.523 31.700 0.054 0.000 0.790 45 V N -0.724 119.226 119.914 0.060 0.000 2.515 45 V HA -0.191 3.929 4.120 -0.000 0.000 0.250 45 V C 2.104 178.196 176.094 -0.004 0.000 1.058 45 V CA 1.540 63.868 62.300 0.047 0.000 1.064 45 V CB -1.061 30.809 31.823 0.079 0.000 0.675 45 V HN 0.008 nan 8.190 nan 0.000 0.461 46 L N -0.988 120.206 121.223 -0.048 0.000 2.093 46 L HA -0.104 4.236 4.340 -0.000 0.000 0.208 46 L C 2.481 179.386 176.870 0.059 0.000 1.085 46 L CA 1.214 56.020 54.840 -0.057 0.000 0.755 46 L CB -0.613 41.350 42.059 -0.160 0.000 0.904 46 L HN 0.224 nan 8.230 nan 0.000 0.435 47 V N -0.077 119.893 119.914 0.095 0.000 2.295 47 V HA -0.308 3.812 4.120 -0.000 0.000 0.246 47 V C 2.672 178.950 176.094 0.308 0.000 1.049 47 V CA 1.856 64.287 62.300 0.218 0.000 1.024 47 V CB -0.653 31.245 31.823 0.125 0.000 0.648 47 V HN 0.442 nan 8.190 nan 0.000 0.447 48 R N -0.509 120.114 120.500 0.205 0.000 2.081 48 R HA -0.174 4.166 4.340 -0.000 0.000 0.235 48 R C 2.299 178.636 176.300 0.062 0.000 1.131 48 R CA 1.685 57.912 56.100 0.212 0.000 0.960 48 R CB -0.370 29.962 30.300 0.054 0.000 0.856 48 R HN 0.436 nan 8.270 nan 0.000 0.436 49 L N 0.729 121.935 121.223 -0.027 0.000 1.989 49 L HA -0.149 4.191 4.340 -0.000 0.000 0.211 49 L C 2.254 179.106 176.870 -0.031 0.000 1.071 49 L CA 2.315 57.062 54.840 -0.156 0.000 0.749 49 L CB -0.788 41.138 42.059 -0.221 0.000 0.890 49 L HN 0.226 nan 8.230 nan 0.000 0.431 50 A N -0.535 122.371 122.820 0.143 0.000 1.933 50 A HA -0.275 4.045 4.320 -0.000 0.000 0.218 50 A C 2.268 180.024 177.584 0.286 0.000 1.175 50 A CA 1.760 53.929 52.037 0.220 0.000 0.628 50 A CB -1.406 17.775 19.000 0.301 0.000 0.814 50 A HN 0.842 nan 8.150 nan 0.000 0.444 51 W N -0.075 121.366 121.300 0.236 0.000 2.379 51 W HA -0.186 4.474 4.660 -0.000 0.000 0.307 51 W C 1.787 178.499 176.519 0.321 0.000 1.200 51 W CA 1.659 59.179 57.345 0.292 0.000 1.297 51 W CB -0.667 29.031 29.460 0.397 0.000 1.140 51 W HN 0.573 nan 8.180 nan 0.000 0.507 52 H N 1.037 119.908 119.070 -0.331 0.000 2.428 52 H HA -0.128 4.428 4.556 -0.000 0.000 0.296 52 H C 2.237 177.429 175.328 -0.226 0.000 1.062 52 H CA 1.688 57.412 56.048 -0.540 0.000 1.350 52 H CB 0.122 29.636 29.762 -0.412 0.000 1.403 52 H HN 0.286 nan 8.280 nan 0.000 0.533 53 I N -1.353 119.224 120.570 0.011 0.000 2.676 53 I HA -0.077 4.093 4.170 -0.000 0.000 0.259 53 I C 1.951 178.149 176.117 0.134 0.000 1.194 53 I CA 1.033 62.384 61.300 0.086 0.000 1.473 53 I CB -0.010 38.065 38.000 0.124 0.000 1.096 53 I HN -0.085 nan 8.210 nan 0.000 0.443 54 S N 1.235 117.013 115.700 0.131 0.000 2.421 54 S HA 0.171 4.641 4.470 -0.000 0.000 0.224 54 S C 1.983 176.702 174.600 0.199 0.000 1.035 54 S CA 0.747 59.045 58.200 0.163 0.000 0.953 54 S CB -0.525 62.777 63.200 0.170 0.000 0.810 54 S HN 0.667 nan 8.310 nan 0.000 0.497 55 G N 1.862 110.723 108.800 0.102 0.000 2.776 55 G HA2 -0.081 3.879 3.960 -0.000 0.000 0.209 55 G HA3 -0.081 3.879 3.960 -0.000 0.000 0.209 55 G C 1.286 176.221 174.900 0.059 0.000 1.145 55 G CA 1.193 46.338 45.100 0.075 0.000 0.791 55 G HN 0.603 nan 8.290 nan 0.000 0.530 56 T N -3.549 111.045 114.554 0.066 0.000 3.160 56 T HA -0.018 4.332 4.350 -0.000 0.000 0.257 56 T C 0.847 175.644 174.700 0.163 0.000 1.147 56 T CA -0.613 61.539 62.100 0.087 0.000 1.064 56 T CB -0.095 68.832 68.868 0.099 0.000 0.949 56 T HN 0.214 nan 8.240 nan 0.000 0.526 57 W N 3.004 124.318 121.300 0.025 0.000 2.193 57 W HA 0.399 5.059 4.660 -0.000 0.000 0.338 57 W C -0.546 175.964 176.519 -0.014 0.000 1.310 57 W CA -0.540 56.821 57.345 0.027 0.000 1.243 57 W CB 0.354 29.840 29.460 0.043 0.000 1.165 57 W HN 0.004 nan 8.180 nan 0.000 0.566 58 D N 4.935 124.934 120.400 -0.669 0.000 2.481 58 D HA 0.089 4.729 4.640 -0.000 0.000 0.246 58 D C 0.923 176.438 176.300 -1.307 0.000 1.109 58 D CA -0.405 53.151 54.000 -0.739 0.000 0.845 58 D CB 1.377 41.990 40.800 -0.312 0.000 1.160 58 D HN 0.587 nan 8.370 nan 0.000 0.534 59 K N 2.546 122.065 120.400 -1.467 0.000 2.283 59 K HA -0.138 4.182 4.320 -0.000 0.000 0.202 59 K C 0.702 176.861 176.600 -0.736 0.000 1.048 59 K CA 1.097 56.506 56.287 -1.464 0.000 0.948 59 K CB -0.130 31.773 32.500 -0.996 0.000 0.742 59 K HN 0.401 nan 8.250 nan 0.000 0.458 60 H N 1.448 120.262 119.070 -0.427 0.000 2.428 60 H HA -0.047 4.509 4.556 -0.000 0.000 0.296 60 H C 0.746 175.959 175.328 -0.192 0.000 1.062 60 H CA 1.588 57.492 56.048 -0.240 0.000 1.350 60 H CB 0.121 29.767 29.762 -0.192 0.000 1.403 60 H HN 0.648 nan 8.280 nan 0.000 0.533 61 D N -2.248 118.080 120.400 -0.119 0.000 2.539 61 D HA 0.023 4.663 4.640 -0.000 0.000 0.232 61 D C 0.121 176.367 176.300 -0.091 0.000 1.256 61 D CA -0.238 53.711 54.000 -0.085 0.000 0.810 61 D CB -0.446 40.320 40.800 -0.056 0.000 1.090 61 D HN 0.070 nan 8.370 nan 0.000 0.519 62 N N 0.622 119.238 118.700 -0.140 0.000 2.714 62 N HA -0.184 4.556 4.740 -0.000 0.000 0.250 62 N C -0.646 174.934 175.510 0.117 0.000 1.117 62 N CA 1.320 54.406 53.050 0.060 0.000 0.719 62 N CB -1.745 36.799 38.487 0.095 0.000 1.081 62 N HN 0.612 nan 8.380 nan 0.000 0.557 63 T N -3.162 111.402 114.554 0.016 0.000 2.849 63 T HA 0.636 4.986 4.350 -0.000 0.000 0.284 63 T C 1.338 176.161 174.700 0.206 0.000 1.004 63 T CA 0.229 62.398 62.100 0.115 0.000 1.021 63 T CB 1.476 70.372 68.868 0.047 0.000 1.013 63 T HN 1.059 nan 8.240 nan 0.000 0.527 64 G N 0.322 109.272 108.800 0.250 0.000 2.601 64 G HA2 0.315 4.275 3.960 -0.000 0.000 0.252 64 G HA3 0.315 4.275 3.960 -0.000 0.000 0.252 64 G C 0.433 175.575 174.900 0.404 0.000 1.294 64 G CA 0.120 45.389 45.100 0.281 0.000 0.912 64 G HN 2.759 nan 8.290 nan 0.000 0.574 65 G N -2.906 106.113 108.800 0.366 0.000 2.757 65 G HA2 0.285 4.245 3.960 -0.000 0.000 0.638 65 G HA3 0.285 4.245 3.960 -0.000 0.000 0.638 65 G C 1.196 176.219 174.900 0.205 0.000 1.344 65 G CA 1.249 46.516 45.100 0.278 0.000 0.855 65 G HN 2.484 nan 8.290 nan 0.000 0.537 66 S N -1.303 114.480 115.700 0.137 0.000 2.481 66 S HA -0.060 4.410 4.470 -0.000 0.000 0.231 66 S C 1.886 176.573 174.600 0.146 0.000 0.996 66 S CA 1.745 60.038 58.200 0.155 0.000 0.942 66 S CB -0.250 63.018 63.200 0.113 0.000 0.768 66 S HN 1.309 nan 8.310 nan 0.000 0.520 67 Y N 2.813 123.094 120.300 -0.031 0.000 2.128 67 Y HA 0.023 4.573 4.550 -0.000 0.000 0.284 67 Y C 2.336 178.175 175.900 -0.103 0.000 1.154 67 Y CA 1.572 59.597 58.100 -0.125 0.000 1.149 67 Y CB -0.854 37.437 38.460 -0.283 0.000 0.976 67 Y HN 0.360 nan 8.280 nan 0.000 0.505 68 G N -1.459 107.385 108.800 0.073 0.000 2.880 68 G HA2 0.197 4.157 3.960 -0.000 0.000 0.209 68 G HA3 0.197 4.157 3.960 -0.000 0.000 0.209 68 G C 1.230 176.184 174.900 0.090 0.000 1.157 68 G CA 0.281 45.409 45.100 0.047 0.000 0.779 68 G HN 0.876 nan 8.290 nan 0.000 0.539 69 G N 0.378 109.259 108.800 0.136 0.000 2.225 69 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.267 69 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.267 69 G C 1.157 176.252 174.900 0.326 0.000 1.024 69 G CA 1.417 46.645 45.100 0.213 0.000 0.784 69 G HN 1.088 nan 8.290 nan 0.000 0.507 70 T N -3.326 111.437 114.554 0.348 0.000 3.118 70 T HA -0.029 4.321 4.350 -0.000 0.000 0.260 70 T C 1.777 176.681 174.700 0.340 0.000 1.139 70 T CA 1.294 63.629 62.100 0.393 0.000 1.085 70 T CB -0.130 68.991 68.868 0.422 0.000 0.934 70 T HN 0.682 nan 8.240 nan 0.000 0.518 71 Y N 3.517 123.969 120.300 0.254 0.000 2.365 71 Y HA -0.216 4.334 4.550 -0.000 0.000 0.287 71 Y C 2.452 178.411 175.900 0.098 0.000 1.162 71 Y CA 1.501 59.691 58.100 0.149 0.000 1.260 71 Y CB -0.323 38.123 38.460 -0.024 0.000 0.976 71 Y HN 0.299 nan 8.280 nan 0.000 0.548 72 R N -1.007 119.526 120.500 0.056 0.000 2.285 72 R HA -0.081 4.259 4.340 -0.000 0.000 0.213 72 R C -0.495 175.486 176.300 -0.533 0.000 1.068 72 R CA 0.443 56.386 56.100 -0.262 0.000 1.004 72 R CB -0.782 29.439 30.300 -0.131 0.000 0.873 72 R HN 0.190 nan 8.270 nan 0.000 0.467 73 F N 2.469 122.359 119.950 -0.099 0.000 2.397 73 F HA 0.248 4.775 4.527 -0.000 0.000 0.331 73 F C 1.568 177.283 175.800 -0.141 0.000 1.090 73 F CA -1.632 56.304 58.000 -0.107 0.000 1.065 73 F CB 1.673 40.662 39.000 -0.019 0.000 1.184 73 F HN -0.135 nan 8.300 nan 0.000 0.499 74 K N 1.483 121.928 120.400 0.076 0.000 2.103 74 K HA -0.230 4.090 4.320 -0.000 0.000 0.207 74 K C 1.705 178.343 176.600 0.062 0.000 1.048 74 K CA 1.895 58.189 56.287 0.012 0.000 0.930 74 K CB -0.196 32.301 32.500 -0.005 0.000 0.716 74 K HN 0.633 nan 8.250 nan 0.000 0.444 75 K N 1.253 121.698 120.400 0.076 0.000 2.063 75 K HA -0.225 4.095 4.320 -0.000 0.000 0.208 75 K C 2.201 178.840 176.600 0.066 0.000 1.048 75 K CA 1.944 58.267 56.287 0.060 0.000 0.928 75 K CB 0.007 32.537 32.500 0.050 0.000 0.713 75 K HN 0.420 nan 8.250 nan 0.000 0.442 76 E N -0.666 119.585 120.200 0.084 0.000 2.086 76 E HA -0.133 4.217 4.350 -0.000 0.000 0.190 76 E C 1.814 178.411 176.600 -0.005 0.000 0.975 76 E CA 0.441 56.888 56.400 0.078 0.000 0.813 76 E CB -0.149 29.639 29.700 0.146 0.000 0.768 76 E HN 0.331 nan 8.360 nan 0.000 0.457 77 F N 1.736 121.461 119.950 -0.375 0.000 2.202 77 F HA -0.121 4.406 4.527 -0.000 0.000 0.301 77 F C 1.357 177.024 175.800 -0.222 0.000 1.082 77 F CA 1.665 59.295 58.000 -0.616 0.000 1.313 77 F CB 0.040 38.614 39.000 -0.710 0.000 1.024 77 F HN 0.030 nan 8.300 nan 0.000 0.495 78 N N -0.495 118.224 118.700 0.031 0.000 2.270 78 N HA -0.054 4.686 4.740 -0.000 0.000 0.198 78 N C -0.380 175.135 175.510 0.009 0.000 1.117 78 N CA -0.193 52.869 53.050 0.020 0.000 0.845 78 N CB -0.082 38.443 38.487 0.063 0.000 0.980 78 N HN 0.079 nan 8.380 nan 0.000 0.486 79 D N 1.549 121.957 120.400 0.014 0.000 2.531 79 D HA -0.026 4.614 4.640 -0.000 0.000 0.239 79 D C -1.498 174.816 176.300 0.024 0.000 1.144 79 D CA -1.535 52.480 54.000 0.026 0.000 0.869 79 D CB 1.107 41.931 40.800 0.039 0.000 1.160 79 D HN 0.064 nan 8.370 nan 0.000 0.484 80 P HA -0.118 nan 4.420 nan 0.000 0.217 80 P C 1.183 178.515 177.300 0.054 0.000 1.148 80 P CA 1.002 64.121 63.100 0.033 0.000 0.828 80 P CB 0.233 31.952 31.700 0.032 0.000 0.783 81 S N -0.921 114.813 115.700 0.055 0.000 2.442 81 S HA -0.082 4.388 4.470 -0.000 0.000 0.236 81 S C 1.380 176.088 174.600 0.180 0.000 1.007 81 S CA 0.988 59.238 58.200 0.084 0.000 0.965 81 S CB -0.749 62.441 63.200 -0.018 0.000 0.773 81 S HN 0.242 nan 8.310 nan 0.000 0.504 82 N N 1.453 120.235 118.700 0.138 0.000 2.322 82 N HA 0.273 5.012 4.740 -0.000 0.000 0.194 82 N C 0.073 175.607 175.510 0.039 0.000 1.126 82 N CA 0.000 53.146 53.050 0.160 0.000 0.845 82 N CB -0.005 38.584 38.487 0.170 0.000 0.976 82 N HN 0.314 nan 8.380 nan 0.000 0.475 83 A N -0.001 122.839 122.820 0.032 0.000 2.548 83 A HA 0.434 4.754 4.320 -0.000 0.000 0.247 83 A C 1.473 179.048 177.584 -0.015 0.000 1.067 83 A CA 0.845 52.878 52.037 -0.007 0.000 0.757 83 A CB -0.358 18.652 19.000 0.018 0.000 0.996 83 A HN 0.443 nan 8.150 nan 0.000 0.504 84 G N 1.239 110.010 108.800 -0.050 0.000 2.232 84 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.226 84 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.226 84 G C 0.811 175.688 174.900 -0.038 0.000 0.996 84 G CA 0.312 45.381 45.100 -0.052 0.000 0.626 84 G HN 0.750 nan 8.290 nan 0.000 0.509 85 L N 0.640 121.823 121.223 -0.066 0.000 2.376 85 L HA 0.020 4.360 4.340 -0.000 0.000 0.219 85 L C 2.847 179.710 176.870 -0.012 0.000 1.133 85 L CA 1.480 56.275 54.840 -0.074 0.000 0.816 85 L CB -0.288 41.683 42.059 -0.148 0.000 0.933 85 L HN 0.304 nan 8.230 nan 0.000 0.449 86 Q N -0.104 119.645 119.800 -0.086 0.000 2.234 86 Q HA -0.185 4.155 4.340 -0.000 0.000 0.206 86 Q C 1.917 178.051 176.000 0.223 0.000 0.980 86 Q CA 1.247 57.055 55.803 0.009 0.000 0.869 86 Q CB -0.276 28.415 28.738 -0.078 0.000 0.912 86 Q HN 0.463 nan 8.270 nan 0.000 0.436 87 N N -0.155 118.640 118.700 0.158 0.000 2.120 87 N HA -0.119 4.621 4.740 -0.000 0.000 0.188 87 N C 1.809 177.450 175.510 0.217 0.000 1.024 87 N CA 1.545 54.721 53.050 0.211 0.000 0.852 87 N CB -0.438 38.168 38.487 0.199 0.000 1.003 87 N HN 0.427 nan 8.380 nan 0.000 0.424 88 G N 0.167 109.050 108.800 0.139 0.000 2.408 88 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.217 88 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.217 88 G C 1.389 176.382 174.900 0.155 0.000 1.150 88 G CA 0.065 45.211 45.100 0.077 0.000 0.776 88 G HN 0.268 nan 8.290 nan 0.000 0.542 89 F N 1.434 121.450 119.950 0.110 0.000 2.134 89 F HA 0.058 4.585 4.527 -0.000 0.000 0.299 89 F C 2.667 178.601 175.800 0.222 0.000 1.097 89 F CA 1.695 59.837 58.000 0.237 0.000 1.264 89 F CB 0.011 39.325 39.000 0.523 0.000 1.001 89 F HN 0.021 nan 8.300 nan 0.000 0.479 90 K N -0.661 119.928 120.400 0.316 0.000 2.097 90 K HA -0.200 4.119 4.320 -0.000 0.000 0.206 90 K C 2.039 178.618 176.600 -0.035 0.000 1.049 90 K CA 1.692 58.068 56.287 0.148 0.000 0.933 90 K CB -0.605 32.019 32.500 0.206 0.000 0.717 90 K HN 0.335 nan 8.250 nan 0.000 0.442 91 F N 1.746 121.550 119.950 -0.245 0.000 2.095 91 F HA -0.172 4.355 4.527 -0.000 0.000 0.298 91 F C 1.596 177.206 175.800 -0.318 0.000 1.104 91 F CA 1.416 59.141 58.000 -0.458 0.000 1.232 91 F CB -0.121 38.412 39.000 -0.779 0.000 0.987 91 F HN -0.112 nan 8.300 nan 0.000 0.475 92 L N -0.077 121.145 121.223 -0.002 0.000 2.376 92 L HA -0.113 4.226 4.340 -0.000 0.000 0.219 92 L C 2.222 178.960 176.870 -0.220 0.000 1.133 92 L CA 0.816 55.600 54.840 -0.094 0.000 0.816 92 L CB -0.772 41.298 42.059 0.018 0.000 0.933 92 L HN 0.199 nan 8.230 nan 0.000 0.449 93 E N 0.717 120.746 120.200 -0.284 0.000 2.049 93 E HA -0.216 4.134 4.350 -0.000 0.000 0.198 93 E C -0.571 175.927 176.600 -0.170 0.000 1.007 93 E CA 1.566 57.820 56.400 -0.244 0.000 0.809 93 E CB -0.929 28.644 29.700 -0.211 0.000 0.749 93 E HN 0.462 nan 8.360 nan 0.000 0.450 94 P HA -0.118 nan 4.420 nan 0.000 0.220 94 P C 1.328 178.526 177.300 -0.171 0.000 1.148 94 P CA 1.013 63.997 63.100 -0.192 0.000 0.803 94 P CB -0.038 31.520 31.700 -0.237 0.000 0.782 95 I N -0.472 119.992 120.570 -0.177 0.000 2.252 95 I HA -0.194 3.976 4.170 -0.000 0.000 0.245 95 I C 2.569 178.692 176.117 0.011 0.000 1.102 95 I CA 1.480 62.737 61.300 -0.073 0.000 1.385 95 I CB -1.921 36.002 38.000 -0.127 0.000 1.064 95 I HN 0.117 nan 8.210 nan 0.000 0.414 96 H N 0.956 119.934 119.070 -0.154 0.000 2.387 96 H HA -0.183 4.373 4.556 -0.000 0.000 0.299 96 H C 2.383 177.605 175.328 -0.177 0.000 1.090 96 H CA 1.391 57.334 56.048 -0.175 0.000 1.332 96 H CB 0.344 29.990 29.762 -0.193 0.000 1.386 96 H HN 0.172 nan 8.280 nan 0.000 0.516 97 K N 0.778 121.146 120.400 -0.052 0.000 2.097 97 K HA -0.207 4.113 4.320 -0.000 0.000 0.206 97 K C 2.119 178.605 176.600 -0.191 0.000 1.049 97 K CA 1.817 58.026 56.287 -0.130 0.000 0.933 97 K CB 0.027 32.449 32.500 -0.131 0.000 0.717 97 K HN 0.357 nan 8.250 nan 0.000 0.442 98 E N -0.813 119.226 120.200 -0.269 0.000 2.152 98 E HA -0.101 4.249 4.350 -0.000 0.000 0.192 98 E C -0.427 175.666 176.600 -0.845 0.000 0.983 98 E CA 0.631 56.693 56.400 -0.563 0.000 0.818 98 E CB 0.230 29.512 29.700 -0.697 0.000 0.758 98 E HN 0.217 nan 8.360 nan 0.000 0.467 99 F N -0.167 119.639 119.950 -0.240 0.000 2.531 99 F HA 0.330 4.857 4.527 -0.000 0.000 0.333 99 F C -2.119 173.350 175.800 -0.552 0.000 1.292 99 F CA -2.175 55.517 58.000 -0.514 0.000 1.184 99 F CB 1.557 40.079 39.000 -0.797 0.000 1.426 99 F HN -0.041 nan 8.300 nan 0.000 0.559 100 P HA -0.131 nan 4.420 nan 0.000 0.226 100 P C 1.566 178.866 177.300 0.000 0.000 1.153 100 P CA 1.028 64.082 63.100 -0.077 0.000 0.777 100 P CB -0.085 31.581 31.700 -0.056 0.000 0.794 101 W N -0.976 120.387 121.300 0.105 0.000 2.699 101 W HA 0.166 4.826 4.660 -0.000 0.000 0.249 101 W C 0.507 177.095 176.519 0.116 0.000 1.280 101 W CA -0.398 56.996 57.345 0.081 0.000 1.345 101 W CB -1.202 28.284 29.460 0.043 0.000 1.128 101 W HN -0.078 nan 8.180 nan 0.000 0.642 102 I N 3.763 124.172 120.570 -0.269 0.000 2.575 102 I HA 0.032 4.202 4.170 -0.000 0.000 0.285 102 I C 1.156 177.303 176.117 0.050 0.000 1.085 102 I CA -0.089 61.123 61.300 -0.148 0.000 1.403 102 I CB 1.132 38.773 38.000 -0.599 0.000 1.409 102 I HN -0.107 nan 8.210 nan 0.000 0.557 103 S N 4.257 120.012 115.700 0.092 0.000 2.593 103 S HA 0.139 4.609 4.470 -0.000 0.000 0.269 103 S C 0.987 175.482 174.600 -0.176 0.000 1.334 103 S CA -0.355 57.851 58.200 0.011 0.000 1.015 103 S CB 1.582 64.773 63.200 -0.015 0.000 0.912 103 S HN 0.730 nan 8.310 nan 0.000 0.541 104 S N 2.018 117.592 115.700 -0.211 0.000 2.356 104 S HA -0.004 4.466 4.470 -0.000 0.000 0.223 104 S C 2.114 176.218 174.600 -0.827 0.000 1.032 104 S CA 1.303 59.139 58.200 -0.607 0.000 1.005 104 S CB -1.165 61.790 63.200 -0.409 0.000 0.867 104 S HN 0.960 nan 8.310 nan 0.000 0.449 105 G N 1.440 110.039 108.800 -0.334 0.000 2.408 105 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.217 105 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.217 105 G C 1.027 175.921 174.900 -0.010 0.000 1.150 105 G CA 0.906 45.945 45.100 -0.103 0.000 0.776 105 G HN 0.363 nan 8.290 nan 0.000 0.542 106 D N -0.033 120.372 120.400 0.009 0.000 2.117 106 D HA -0.077 4.563 4.640 -0.000 0.000 0.198 106 D C 2.371 178.775 176.300 0.173 0.000 0.982 106 D CA 0.428 54.613 54.000 0.308 0.000 0.828 106 D CB -0.279 40.773 40.800 0.420 0.000 0.967 106 D HN 0.218 nan 8.370 nan 0.000 0.464 107 L N 0.045 121.164 121.223 -0.174 0.000 2.017 107 L HA -0.131 4.209 4.340 -0.000 0.000 0.208 107 L C 1.927 178.751 176.870 -0.078 0.000 1.073 107 L CA 1.552 56.218 54.840 -0.289 0.000 0.745 107 L CB -0.681 41.006 42.059 -0.619 0.000 0.894 107 L HN -0.100 nan 8.230 nan 0.000 0.432 108 F N -0.105 119.838 119.950 -0.012 0.000 2.134 108 F HA -0.144 4.383 4.527 -0.000 0.000 0.299 108 F C 2.884 178.710 175.800 0.045 0.000 1.097 108 F CA 1.096 59.104 58.000 0.013 0.000 1.264 108 F CB -1.782 37.247 39.000 0.048 0.000 1.001 108 F HN 0.340 nan 8.300 nan 0.000 0.479 109 S N 0.254 116.132 115.700 0.297 0.000 2.371 109 S HA -0.136 4.334 4.470 -0.000 0.000 0.224 109 S C 2.005 176.721 174.600 0.193 0.000 1.029 109 S CA 0.850 59.225 58.200 0.291 0.000 0.978 109 S CB -1.094 62.349 63.200 0.404 0.000 0.833 109 S HN 0.271 nan 8.310 nan 0.000 0.466 110 L N 2.958 124.183 121.223 0.004 0.000 2.131 110 L HA 0.170 4.510 4.340 -0.000 0.000 0.210 110 L C 2.359 179.080 176.870 -0.248 0.000 1.092 110 L CA 1.716 56.266 54.840 -0.483 0.000 0.759 110 L CB -1.379 40.184 42.059 -0.825 0.000 0.903 110 L HN 0.388 nan 8.230 nan 0.000 0.435 111 G N -0.843 107.895 108.800 -0.104 0.000 2.476 111 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.218 111 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.218 111 G C 1.512 176.399 174.900 -0.022 0.000 1.164 111 G CA 0.667 45.724 45.100 -0.071 0.000 0.768 111 G HN 0.583 nan 8.290 nan 0.000 0.560 112 G N 0.160 109.028 108.800 0.114 0.000 2.402 112 G HA2 -0.100 3.860 3.960 -0.000 0.000 0.216 112 G HA3 -0.100 3.860 3.960 -0.000 0.000 0.216 112 G C 1.795 176.871 174.900 0.292 0.000 1.162 112 G CA 1.158 46.424 45.100 0.277 0.000 0.777 112 G HN 0.329 nan 8.290 nan 0.000 0.539 113 V N 1.135 121.214 119.914 0.274 0.000 2.287 113 V HA -0.207 3.913 4.120 -0.000 0.000 0.248 113 V C 3.183 179.339 176.094 0.103 0.000 1.053 113 V CA 2.434 64.884 62.300 0.250 0.000 1.027 113 V CB -1.014 30.943 31.823 0.223 0.000 0.646 113 V HN 0.397 nan 8.190 nan 0.000 0.447 114 T N 0.422 114.927 114.554 -0.082 0.000 2.684 114 T HA -0.198 4.152 4.350 -0.000 0.000 0.267 114 T C 2.067 176.637 174.700 -0.218 0.000 1.036 114 T CA 1.710 63.591 62.100 -0.365 0.000 1.148 114 T CB -0.511 67.914 68.868 -0.739 0.000 0.863 114 T HN 0.580 nan 8.240 nan 0.000 0.436 115 A N 0.984 123.717 122.820 -0.145 0.000 1.883 115 A HA -0.077 4.243 4.320 -0.000 0.000 0.217 115 A C 2.619 180.148 177.584 -0.090 0.000 1.186 115 A CA 1.559 53.532 52.037 -0.108 0.000 0.624 115 A CB -1.116 17.835 19.000 -0.082 0.000 0.822 115 A HN 0.351 nan 8.150 nan 0.000 0.444 116 V N -0.018 119.823 119.914 -0.121 0.000 2.295 116 V HA -0.321 3.799 4.120 -0.000 0.000 0.246 116 V C 2.679 178.617 176.094 -0.260 0.000 1.049 116 V CA 2.324 64.446 62.300 -0.297 0.000 1.024 116 V CB -0.887 30.653 31.823 -0.473 0.000 0.648 116 V HN 0.648 nan 8.190 nan 0.000 0.447 117 Q N -0.764 118.971 119.800 -0.108 0.000 2.119 117 Q HA -0.165 4.175 4.340 -0.000 0.000 0.201 117 Q C 2.253 178.270 176.000 0.027 0.000 0.972 117 Q CA 1.140 56.932 55.803 -0.019 0.000 0.847 117 Q CB -0.138 28.701 28.738 0.168 0.000 0.903 117 Q HN 0.593 nan 8.270 nan 0.000 0.433 118 E N 0.363 120.579 120.200 0.026 0.000 2.274 118 E HA -0.053 4.297 4.350 -0.000 0.000 0.194 118 E C 1.417 178.034 176.600 0.028 0.000 0.996 118 E CA 0.682 57.103 56.400 0.035 0.000 0.840 118 E CB 0.034 29.727 29.700 -0.011 0.000 0.772 118 E HN 0.445 nan 8.360 nan 0.000 0.491 119 M N 0.656 120.261 119.600 0.008 0.000 2.639 119 M HA -0.016 4.464 4.480 -0.000 0.000 0.220 119 M C -0.260 176.086 176.300 0.076 0.000 1.155 119 M CA 0.354 55.681 55.300 0.046 0.000 1.003 119 M CB 0.204 32.842 32.600 0.064 0.000 1.725 119 M HN -0.149 nan 8.290 nan 0.000 0.489 120 Q N -1.711 118.120 119.800 0.052 0.000 2.493 120 Q HA -0.120 4.220 4.340 -0.000 0.000 0.260 120 Q C 0.295 176.342 176.000 0.078 0.000 0.905 120 Q CA 0.986 56.844 55.803 0.091 0.000 1.140 120 Q CB -2.584 26.238 28.738 0.140 0.000 1.435 120 Q HN 0.692 nan 8.270 nan 0.000 0.581 121 G N 1.356 110.048 108.800 -0.180 0.000 2.553 121 G HA2 0.507 4.467 3.960 -0.000 0.000 0.278 121 G HA3 0.507 4.467 3.960 -0.000 0.000 0.278 121 G C -2.089 172.443 174.900 -0.612 0.000 1.349 121 G CA -0.605 44.047 45.100 -0.747 0.000 1.037 121 G HN 0.094 nan 8.290 nan 0.000 0.508 122 P HA 0.177 nan 4.420 nan 0.000 0.272 122 P C -0.580 176.587 177.300 -0.221 0.000 1.230 122 P CA -0.466 62.403 63.100 -0.386 0.000 0.788 122 P CB 0.784 32.236 31.700 -0.415 0.000 0.949 123 K N 1.825 122.185 120.400 -0.068 0.000 2.448 123 K HA 0.183 4.503 4.320 -0.000 0.000 0.278 123 K C 0.230 176.830 176.600 -0.001 0.000 1.009 123 K CA 0.156 56.436 56.287 -0.011 0.000 0.995 123 K CB -0.031 32.476 32.500 0.011 0.000 0.917 123 K HN 0.414 nan 8.250 nan 0.000 0.481 124 I N 5.633 126.244 120.570 0.067 0.000 2.382 124 I HA 0.230 4.399 4.170 -0.000 0.000 0.285 124 I C -2.241 173.963 176.117 0.146 0.000 1.007 124 I CA -2.855 58.516 61.300 0.117 0.000 1.142 124 I CB 1.096 39.235 38.000 0.232 0.000 1.289 124 I HN 0.141 nan 8.210 nan 0.000 0.453 125 P HA 0.024 nan 4.420 nan 0.000 0.266 125 P C -1.045 176.327 177.300 0.121 0.000 1.195 125 P CA 0.223 63.344 63.100 0.034 0.000 0.768 125 P CB 0.532 32.194 31.700 -0.063 0.000 0.838 126 W N 3.958 125.192 121.300 -0.110 0.000 2.998 126 W HA 0.463 5.123 4.660 0.000 0.000 0.335 126 W C -1.105 175.274 176.519 -0.233 0.000 1.110 126 W CA -0.638 56.671 57.345 -0.061 0.000 1.230 126 W CB 1.700 31.282 29.460 0.202 0.000 1.405 126 W HN 0.201 nan 8.180 nan 0.000 0.493 127 R N 4.454 124.305 120.500 -1.082 0.000 2.562 127 R HA 0.567 4.907 4.340 -0.000 0.000 0.298 127 R C -0.011 175.292 176.300 -1.662 0.000 0.961 127 R CA -0.736 54.626 56.100 -1.230 0.000 0.881 127 R CB 1.231 30.858 30.300 -1.121 0.000 1.159 127 R HN 0.671 nan 8.270 nan 0.000 0.450 128 C N -0.401 118.116 119.300 -1.306 0.000 2.396 128 C HA 0.872 5.332 4.460 -0.000 0.000 0.359 128 C C 1.375 176.191 174.990 -0.290 0.000 1.307 128 C CA 0.572 59.047 59.018 -0.905 0.000 2.392 128 C CB 0.442 27.761 27.740 -0.701 0.000 2.245 128 C HN 1.050 nan 8.230 nan 0.000 0.615 129 G N 0.479 109.226 108.800 -0.088 0.000 2.227 129 G HA2 -0.104 3.856 3.960 -0.000 0.000 0.168 129 G HA3 -0.104 3.856 3.960 -0.000 0.000 0.168 129 G C 0.014 174.862 174.900 -0.085 0.000 1.006 129 G CA -0.310 44.792 45.100 0.002 0.000 0.684 129 G HN 0.955 nan 8.290 nan 0.000 0.489 130 R N 0.009 120.408 120.500 -0.168 0.000 2.623 130 R HA 0.466 4.806 4.340 -0.000 0.000 0.271 130 R C -0.163 175.806 176.300 -0.552 0.000 1.043 130 R CA 0.224 56.042 56.100 -0.469 0.000 1.083 130 R CB 1.160 31.299 30.300 -0.268 0.000 0.974 130 R HN 0.091 nan 8.270 nan 0.000 0.436 131 V N 2.886 122.165 119.914 -1.058 0.000 2.588 131 V HA 0.093 4.213 4.120 -0.000 0.000 0.304 131 V C -0.591 175.265 176.094 -0.395 0.000 1.042 131 V CA -1.025 60.970 62.300 -0.508 0.000 0.877 131 V CB 1.956 33.610 31.823 -0.281 0.000 0.996 131 V HN 0.680 nan 8.190 nan 0.000 0.425 132 D N 3.231 123.541 120.400 -0.150 0.000 2.493 132 D HA 0.314 4.954 4.640 -0.000 0.000 0.240 132 D C 0.570 176.898 176.300 0.047 0.000 1.142 132 D CA 0.585 54.565 54.000 -0.033 0.000 0.872 132 D CB 0.948 41.758 40.800 0.017 0.000 1.173 132 D HN 0.805 nan 8.370 nan 0.000 0.467 133 T N -0.494 114.136 114.554 0.127 0.000 2.950 133 T HA 0.714 5.064 4.350 -0.000 0.000 0.288 133 T C -2.640 172.221 174.700 0.268 0.000 1.035 133 T CA -2.119 60.091 62.100 0.183 0.000 1.028 133 T CB 1.824 70.806 68.868 0.190 0.000 1.109 133 T HN -0.051 nan 8.240 nan 0.000 0.514 134 P HA 0.271 nan 4.420 nan 0.000 0.273 134 P C 0.805 177.989 177.300 -0.193 0.000 1.250 134 P CA -0.469 62.675 63.100 0.073 0.000 0.793 134 P CB 0.489 32.196 31.700 0.012 0.000 1.011 135 E N 0.642 120.401 120.200 -0.735 0.000 2.118 135 E HA -0.262 4.088 4.350 -0.000 0.000 0.195 135 E C 0.961 177.258 176.600 -0.506 0.000 0.992 135 E CA 1.569 57.169 56.400 -1.333 0.000 0.804 135 E CB -0.234 28.732 29.700 -1.223 0.000 0.741 135 E HN 0.495 nan 8.360 nan 0.000 0.458 136 D N -0.718 119.525 120.400 -0.263 0.000 2.378 136 D HA -0.117 4.523 4.640 -0.000 0.000 0.227 136 D C 1.489 177.763 176.300 -0.044 0.000 1.012 136 D CA 1.269 55.196 54.000 -0.123 0.000 0.905 136 D CB -0.445 40.308 40.800 -0.078 0.000 0.895 136 D HN 0.215 nan 8.370 nan 0.000 0.532 137 T N -4.046 110.500 114.554 -0.013 0.000 3.107 137 T HA 0.067 4.417 4.350 -0.000 0.000 0.249 137 T C 0.703 175.472 174.700 0.115 0.000 1.096 137 T CA -0.374 61.774 62.100 0.080 0.000 1.012 137 T CB -0.722 68.235 68.868 0.147 0.000 0.977 137 T HN -0.079 nan 8.240 nan 0.000 0.527 138 T N 5.842 120.447 114.554 0.085 0.000 2.867 138 T HA 0.252 4.602 4.350 -0.000 0.000 0.297 138 T C -2.328 172.435 174.700 0.104 0.000 0.989 138 T CA -0.796 61.389 62.100 0.142 0.000 1.159 138 T CB 0.695 69.641 68.868 0.130 0.000 0.928 138 T HN 0.329 nan 8.240 nan 0.000 0.538 139 P HA 0.190 nan 4.420 nan 0.000 0.271 139 P C -0.326 177.016 177.300 0.069 0.000 1.218 139 P CA -0.500 62.654 63.100 0.090 0.000 0.780 139 P CB 0.660 32.422 31.700 0.102 0.000 0.901 140 D N 1.525 121.953 120.400 0.047 0.000 2.400 140 D HA 0.062 4.702 4.640 -0.000 0.000 0.238 140 D C 0.562 176.885 176.300 0.040 0.000 1.157 140 D CA 0.392 54.414 54.000 0.037 0.000 0.889 140 D CB 0.140 40.955 40.800 0.025 0.000 1.199 140 D HN 0.267 nan 8.370 nan 0.000 0.436 141 N N -0.071 118.651 118.700 0.036 0.000 2.344 141 N HA 0.311 5.051 4.740 -0.000 0.000 0.236 141 N C 1.279 176.808 175.510 0.032 0.000 1.279 141 N CA 0.840 53.910 53.050 0.032 0.000 0.882 141 N CB 0.631 39.136 38.487 0.030 0.000 1.110 141 N HN 0.608 nan 8.380 nan 0.000 0.436 142 G N -0.014 108.805 108.800 0.033 0.000 2.184 142 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.206 142 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.206 142 G C 0.840 175.785 174.900 0.074 0.000 0.995 142 G CA -0.142 44.988 45.100 0.050 0.000 0.651 142 G HN 0.546 nan 8.290 nan 0.000 0.511 143 R N -0.549 119.987 120.500 0.060 0.000 2.280 143 R HA 0.380 4.720 4.340 -0.000 0.000 0.195 143 R C 0.972 177.383 176.300 0.185 0.000 0.935 143 R CA 0.095 56.252 56.100 0.095 0.000 1.033 143 R CB 0.206 30.533 30.300 0.045 0.000 0.964 143 R HN 0.384 nan 8.270 nan 0.000 0.489 144 L N 2.207 123.457 121.223 0.045 0.000 2.399 144 L HA 0.368 4.708 4.340 -0.000 0.000 0.265 144 L C -2.009 174.791 176.870 -0.115 0.000 1.089 144 L CA -2.268 52.515 54.840 -0.096 0.000 0.802 144 L CB 0.748 42.534 42.059 -0.455 0.000 1.180 144 L HN -0.142 nan 8.230 nan 0.000 0.454 145 P HA 0.163 nan 4.420 nan 0.000 0.282 145 P C -1.401 175.866 177.300 -0.054 0.000 1.249 145 P CA -0.557 62.250 63.100 -0.488 0.000 0.806 145 P CB 0.921 31.963 31.700 -1.096 0.000 0.984 146 D N 0.939 121.378 120.400 0.066 0.000 2.339 146 D HA 0.252 4.892 4.640 -0.000 0.000 0.245 146 D C 0.975 177.258 176.300 -0.028 0.000 1.115 146 D CA -0.230 53.761 54.000 -0.015 0.000 0.917 146 D CB 1.058 41.757 40.800 -0.170 0.000 1.192 146 D HN 0.358 nan 8.370 nan 0.000 0.428 147 A N 1.221 124.045 122.820 0.007 0.000 2.267 147 A HA -0.036 4.284 4.320 -0.000 0.000 0.213 147 A C 0.956 178.526 177.584 -0.024 0.000 1.192 147 A CA 0.009 52.020 52.037 -0.043 0.000 0.851 147 A CB 0.098 18.950 19.000 -0.246 0.000 0.881 147 A HN 0.494 nan 8.150 nan 0.000 0.494 148 D N -0.239 120.169 120.400 0.013 0.000 2.336 148 D HA 0.071 4.711 4.640 -0.000 0.000 0.228 148 D C 0.292 176.585 176.300 -0.012 0.000 1.120 148 D CA 0.193 54.224 54.000 0.052 0.000 0.839 148 D CB 0.179 41.029 40.800 0.083 0.000 0.932 148 D HN 0.096 nan 8.370 nan 0.000 0.509 149 K N 0.588 120.946 120.400 -0.070 0.000 2.354 149 K HA 0.337 4.657 4.320 -0.000 0.000 0.238 149 K C 0.139 176.800 176.600 0.102 0.000 1.068 149 K CA -0.568 55.665 56.287 -0.090 0.000 0.925 149 K CB 1.039 33.233 32.500 -0.510 0.000 1.286 149 K HN 0.112 nan 8.250 nan 0.000 0.500 150 D N -1.538 118.967 120.400 0.175 0.000 2.588 150 D HA 0.355 4.995 4.640 -0.000 0.000 0.268 150 D C 0.735 177.213 176.300 0.296 0.000 1.176 150 D CA -0.610 53.523 54.000 0.222 0.000 1.080 150 D CB 0.214 41.125 40.800 0.184 0.000 1.186 150 D HN 0.324 nan 8.370 nan 0.000 0.619 151 A N -0.387 122.596 122.820 0.271 0.000 1.933 151 A HA 0.080 4.400 4.320 -0.000 0.000 0.218 151 A C 2.065 179.841 177.584 0.320 0.000 1.175 151 A CA 2.043 54.290 52.037 0.350 0.000 0.628 151 A CB -1.583 17.596 19.000 0.297 0.000 0.814 151 A HN 0.655 nan 8.150 nan 0.000 0.444 152 G N -1.483 107.454 108.800 0.228 0.000 2.440 152 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.218 152 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.218 152 G C 1.547 176.591 174.900 0.241 0.000 1.154 152 G CA 1.295 46.509 45.100 0.191 0.000 0.767 152 G HN 0.626 nan 8.290 nan 0.000 0.552 153 Y N 1.151 121.560 120.300 0.180 0.000 2.165 153 Y HA -0.146 4.404 4.550 -0.000 0.000 0.286 153 Y C 2.803 178.866 175.900 0.273 0.000 1.155 153 Y CA 1.784 60.001 58.100 0.195 0.000 1.164 153 Y CB -0.273 38.282 38.460 0.158 0.000 0.978 153 Y HN 0.042 nan 8.280 nan 0.000 0.513 154 V N 1.047 121.190 119.914 0.382 0.000 2.295 154 V HA -0.314 3.806 4.120 -0.000 0.000 0.246 154 V C 2.549 178.926 176.094 0.471 0.000 1.049 154 V CA 2.350 64.901 62.300 0.417 0.000 1.024 154 V CB -0.765 31.332 31.823 0.456 0.000 0.648 154 V HN 0.382 nan 8.190 nan 0.000 0.447 155 R N -0.320 120.436 120.500 0.427 0.000 2.081 155 R HA -0.165 4.175 4.340 -0.000 0.000 0.235 155 R C 2.357 178.800 176.300 0.239 0.000 1.131 155 R CA 2.092 58.413 56.100 0.369 0.000 0.960 155 R CB -0.448 29.991 30.300 0.231 0.000 0.856 155 R HN 0.508 nan 8.270 nan 0.000 0.436 156 T N 0.549 115.187 114.554 0.140 0.000 2.777 156 T HA -0.139 4.211 4.350 -0.000 0.000 0.266 156 T C 1.252 175.947 174.700 -0.008 0.000 1.040 156 T CA 1.388 63.520 62.100 0.053 0.000 1.141 156 T CB -0.310 68.570 68.868 0.021 0.000 0.868 156 T HN 0.286 nan 8.240 nan 0.000 0.444 157 F N 1.044 120.873 119.950 -0.202 0.000 2.075 157 F HA -0.054 4.473 4.527 -0.000 0.000 0.297 157 F C 1.648 177.357 175.800 -0.151 0.000 1.113 157 F CA 1.295 59.116 58.000 -0.298 0.000 1.218 157 F CB -0.423 38.248 39.000 -0.548 0.000 0.984 157 F HN 0.092 nan 8.300 nan 0.000 0.472 158 F N 0.422 120.457 119.950 0.143 0.000 2.407 158 F HA -0.108 4.419 4.527 -0.000 0.000 0.299 158 F C 2.425 178.235 175.800 0.016 0.000 1.097 158 F CA 0.867 58.938 58.000 0.117 0.000 1.422 158 F CB -0.679 38.466 39.000 0.242 0.000 1.067 158 F HN 0.043 nan 8.300 nan 0.000 0.539 159 Q N 0.121 120.011 119.800 0.149 0.000 2.291 159 Q HA -0.161 4.179 4.340 -0.000 0.000 0.205 159 Q C 2.319 178.303 176.000 -0.026 0.000 0.970 159 Q CA 0.827 56.676 55.803 0.077 0.000 0.876 159 Q CB -0.378 28.398 28.738 0.064 0.000 0.935 159 Q HN 0.383 nan 8.270 nan 0.000 0.455 160 R N 0.105 120.519 120.500 -0.144 0.000 2.193 160 R HA -0.043 4.297 4.340 -0.000 0.000 0.229 160 R C 1.310 177.495 176.300 -0.191 0.000 1.110 160 R CA 0.631 56.590 56.100 -0.234 0.000 0.988 160 R CB 0.089 30.181 30.300 -0.348 0.000 0.871 160 R HN 0.204 nan 8.270 nan 0.000 0.458 161 L N -0.038 121.192 121.223 0.012 0.000 2.700 161 L HA 0.193 4.533 4.340 -0.000 0.000 0.234 161 L C -0.147 176.958 176.870 0.392 0.000 1.156 161 L CA -0.035 55.007 54.840 0.338 0.000 0.946 161 L CB -0.128 42.155 42.059 0.374 0.000 1.216 161 L HN 0.243 nan 8.230 nan 0.000 0.493 162 N N -0.033 118.810 118.700 0.237 0.000 2.725 162 N HA -0.162 4.578 4.740 -0.000 0.000 0.249 162 N C -0.186 175.427 175.510 0.171 0.000 1.103 162 N CA 0.268 53.432 53.050 0.191 0.000 0.707 162 N CB -0.359 38.272 38.487 0.239 0.000 1.043 162 N HN 0.212 nan 8.380 nan 0.000 0.553 163 M N 1.036 120.760 119.600 0.207 0.000 2.209 163 M HA 0.255 4.735 4.480 -0.000 0.000 0.355 163 M C 0.661 177.048 176.300 0.145 0.000 1.171 163 M CA -0.448 54.953 55.300 0.168 0.000 1.069 163 M CB 1.043 33.762 32.600 0.198 0.000 1.622 163 M HN 0.157 nan 8.290 nan 0.000 0.459 164 N N 1.384 120.144 118.700 0.099 0.000 2.538 164 N HA 0.250 4.990 4.740 -0.000 0.000 0.292 164 N C 0.079 175.663 175.510 0.122 0.000 1.262 164 N CA -0.403 52.709 53.050 0.105 0.000 0.976 164 N CB 0.391 38.924 38.487 0.078 0.000 1.161 164 N HN 0.339 nan 8.380 nan 0.000 0.598 165 D N -0.333 120.160 120.400 0.155 0.000 2.097 165 D HA -0.086 4.554 4.640 -0.000 0.000 0.195 165 D C 1.748 178.164 176.300 0.193 0.000 0.989 165 D CA 1.406 55.571 54.000 0.274 0.000 0.827 165 D CB -0.097 40.834 40.800 0.218 0.000 0.966 165 D HN 0.486 nan 8.370 nan 0.000 0.456 166 R N 0.460 121.036 120.500 0.127 0.000 2.081 166 R HA -0.091 4.249 4.340 -0.000 0.000 0.235 166 R C 2.196 178.582 176.300 0.142 0.000 1.131 166 R CA 1.045 57.223 56.100 0.131 0.000 0.960 166 R CB -0.145 30.224 30.300 0.115 0.000 0.856 166 R HN 0.335 nan 8.270 nan 0.000 0.436 167 E N -0.017 120.225 120.200 0.070 0.000 2.106 167 E HA -0.128 4.222 4.350 -0.000 0.000 0.192 167 E C 2.026 178.553 176.600 -0.121 0.000 0.984 167 E CA 1.043 57.444 56.400 0.003 0.000 0.806 167 E CB 0.080 29.775 29.700 -0.008 0.000 0.750 167 E HN 0.070 nan 8.360 nan 0.000 0.458 168 V N 0.692 120.487 119.914 -0.198 0.000 2.261 168 V HA -0.242 3.878 4.120 -0.000 0.000 0.246 168 V C 2.281 178.179 176.094 -0.326 0.000 1.047 168 V CA 1.417 63.415 62.300 -0.504 0.000 1.015 168 V CB -0.327 31.244 31.823 -0.419 0.000 0.642 168 V HN 0.146 nan 8.190 nan 0.000 0.446 169 V N 0.252 120.097 119.914 -0.113 0.000 2.343 169 V HA -0.249 3.871 4.120 -0.000 0.000 0.247 169 V C 2.679 178.979 176.094 0.344 0.000 1.051 169 V CA 1.993 64.339 62.300 0.078 0.000 1.036 169 V CB -1.167 30.738 31.823 0.136 0.000 0.654 169 V HN 0.559 nan 8.190 nan 0.000 0.451 170 A N -0.188 122.865 122.820 0.389 0.000 1.877 170 A HA -0.154 4.166 4.320 -0.000 0.000 0.216 170 A C 2.225 180.073 177.584 0.441 0.000 1.186 170 A CA 1.781 54.079 52.037 0.435 0.000 0.620 170 A CB -0.574 18.581 19.000 0.258 0.000 0.822 170 A HN 0.489 nan 8.150 nan 0.000 0.443 171 L N -1.864 119.417 121.223 0.097 0.000 2.079 171 L HA -0.203 4.137 4.340 -0.000 0.000 0.210 171 L C 2.706 179.515 176.870 -0.103 0.000 1.081 171 L CA 1.620 56.454 54.840 -0.010 0.000 0.752 171 L CB -0.384 41.505 42.059 -0.283 0.000 0.896 171 L HN 0.381 nan 8.230 nan 0.000 0.433 172 M N 0.005 119.429 119.600 -0.292 0.000 2.446 172 M HA -0.074 4.406 4.480 -0.000 0.000 0.263 172 M C 1.927 177.587 176.300 -1.066 0.000 1.066 172 M CA 1.210 56.111 55.300 -0.664 0.000 1.087 172 M CB -0.640 31.659 32.600 -0.501 0.000 1.406 172 M HN 0.172 nan 8.290 nan 0.000 0.459 173 G N -1.017 107.442 108.800 -0.568 0.000 2.535 173 G HA2 -0.070 3.890 3.960 -0.000 0.000 0.218 173 G HA3 -0.070 3.890 3.960 -0.000 0.000 0.218 173 G C 1.479 175.971 174.900 -0.680 0.000 1.122 173 G CA 0.720 45.319 45.100 -0.834 0.000 0.769 173 G HN 0.600 nan 8.290 nan 0.000 0.549 174 A N -0.013 122.540 122.820 -0.445 0.000 2.178 174 A HA -0.029 4.291 4.320 -0.000 0.000 0.218 174 A C 1.761 179.170 177.584 -0.293 0.000 1.157 174 A CA 0.984 52.810 52.037 -0.351 0.000 0.689 174 A CB -0.665 18.281 19.000 -0.090 0.000 0.787 174 A HN 0.625 nan 8.150 nan 0.000 0.465 175 H N -1.151 117.548 119.070 -0.618 0.000 2.563 175 H HA 0.167 4.723 4.556 -0.000 0.000 0.272 175 H C 2.134 177.301 175.328 -0.268 0.000 1.005 175 H CA 0.085 55.863 56.048 -0.450 0.000 1.171 175 H CB 0.199 29.649 29.762 -0.520 0.000 1.351 175 H HN 0.598 nan 8.280 nan 0.000 0.602 176 A N 0.842 123.524 122.820 -0.229 0.000 2.066 176 A HA -0.005 4.315 4.320 -0.000 0.000 0.218 176 A C 0.951 178.442 177.584 -0.155 0.000 1.157 176 A CA 0.362 52.300 52.037 -0.165 0.000 0.670 176 A CB -0.167 18.678 19.000 -0.257 0.000 0.804 176 A HN 0.203 nan 8.150 nan 0.000 0.453 177 L N -0.669 120.464 121.223 -0.150 0.000 2.326 177 L HA 0.546 4.885 4.340 -0.000 0.000 0.278 177 L C 1.292 178.133 176.870 -0.048 0.000 1.092 177 L CA 0.234 55.020 54.840 -0.089 0.000 0.810 177 L CB 0.646 42.668 42.059 -0.063 0.000 1.153 177 L HN 0.568 nan 8.230 nan 0.000 0.439 178 G N 2.947 111.727 108.800 -0.034 0.000 2.512 178 G HA2 -0.226 3.733 3.960 -0.000 0.000 0.254 178 G HA3 -0.226 3.733 3.960 -0.000 0.000 0.254 178 G C -0.653 174.201 174.900 -0.077 0.000 1.199 178 G CA 0.287 45.376 45.100 -0.019 0.000 0.941 178 G HN 0.966 nan 8.290 nan 0.000 0.569 179 K N -1.652 118.669 120.400 -0.132 0.000 2.615 179 K HA 0.648 4.967 4.320 -0.000 0.000 0.291 179 K C -0.383 175.994 176.600 -0.372 0.000 1.017 179 K CA -0.229 55.905 56.287 -0.255 0.000 0.882 179 K CB 1.003 33.318 32.500 -0.309 0.000 1.522 179 K HN 1.363 nan 8.250 nan 0.000 0.412 180 T N -0.647 113.735 114.554 -0.287 0.000 2.910 180 T HA 0.387 4.737 4.350 -0.000 0.000 0.293 180 T C -0.629 173.867 174.700 -0.340 0.000 1.015 180 T CA -0.362 61.622 62.100 -0.194 0.000 1.094 180 T CB 0.260 69.121 68.868 -0.012 0.000 0.968 180 T HN 0.601 nan 8.240 nan 0.000 0.521 181 H N 1.541 120.634 119.070 0.039 0.000 2.589 181 H HA 0.420 4.976 4.556 -0.000 0.000 0.335 181 H C 0.633 175.978 175.328 0.028 0.000 1.019 181 H CA -0.937 55.122 56.048 0.019 0.000 1.213 181 H CB 1.535 31.295 29.762 -0.004 0.000 1.472 181 H HN 0.470 nan 8.280 nan 0.000 0.508 182 L N 2.314 123.603 121.223 0.109 0.000 2.042 182 L HA -0.171 4.169 4.340 -0.000 0.000 0.210 182 L C 1.484 178.379 176.870 0.042 0.000 1.076 182 L CA 1.897 56.765 54.840 0.047 0.000 0.749 182 L CB -0.091 41.976 42.059 0.013 0.000 0.893 182 L HN 0.524 nan 8.230 nan 0.000 0.432 183 K N -0.826 119.607 120.400 0.056 0.000 2.365 183 K HA -0.025 4.295 4.320 -0.000 0.000 0.199 183 K C 1.726 178.346 176.600 0.035 0.000 1.045 183 K CA 0.786 57.092 56.287 0.030 0.000 0.962 183 K CB -0.123 32.388 32.500 0.018 0.000 0.759 183 K HN 0.308 nan 8.250 nan 0.000 0.469 184 N N -0.386 118.354 118.700 0.067 0.000 2.220 184 N HA -0.061 4.679 4.740 -0.000 0.000 0.182 184 N C 1.402 176.963 175.510 0.086 0.000 1.023 184 N CA 1.628 54.717 53.050 0.065 0.000 0.856 184 N CB 0.234 38.772 38.487 0.084 0.000 0.997 184 N HN 0.213 nan 8.380 nan 0.000 0.429 185 S N -2.520 113.251 115.700 0.119 0.000 2.728 185 S HA 0.360 4.830 4.470 -0.000 0.000 0.257 185 S C 1.143 175.794 174.600 0.084 0.000 1.060 185 S CA 0.398 58.696 58.200 0.163 0.000 1.126 185 S CB 0.887 64.253 63.200 0.276 0.000 1.099 185 S HN 0.341 nan 8.310 nan 0.000 0.617 186 G N 0.602 109.384 108.800 -0.030 0.000 2.147 186 G HA2 -0.238 3.721 3.960 -0.000 0.000 0.244 186 G HA3 -0.238 3.721 3.960 -0.000 0.000 0.244 186 G C -0.324 174.265 174.900 -0.517 0.000 1.005 186 G CA 0.460 45.415 45.100 -0.242 0.000 0.713 186 G HN 0.587 nan 8.290 nan 0.000 0.515 187 Y N -0.948 119.362 120.300 0.015 0.000 2.545 187 Y HA 0.710 5.260 4.550 -0.000 0.000 0.348 187 Y C 0.071 175.966 175.900 -0.008 0.000 1.002 187 Y CA -1.265 56.836 58.100 0.002 0.000 1.039 187 Y CB 2.243 40.703 38.460 0.001 0.000 1.271 187 Y HN 0.136 nan 8.280 nan 0.000 0.467 188 E N 0.882 121.162 120.200 0.133 0.000 2.275 188 E HA 0.701 5.051 4.350 -0.000 0.000 0.270 188 E C -0.551 176.076 176.600 0.044 0.000 0.882 188 E CA -0.229 56.201 56.400 0.050 0.000 0.758 188 E CB 1.791 31.508 29.700 0.028 0.000 1.195 188 E HN 0.922 nan 8.360 nan 0.000 0.419 189 G N 3.720 112.511 108.800 -0.015 0.000 2.406 189 G HA2 0.066 4.026 3.960 -0.000 0.000 0.680 189 G HA3 0.066 4.026 3.960 -0.000 0.000 0.680 189 G C -3.021 171.869 174.900 -0.016 0.000 1.338 189 G CA -0.509 44.597 45.100 0.010 0.000 0.941 189 G HN 0.498 nan 8.290 nan 0.000 0.633 190 P HA 0.423 nan 4.420 nan 0.000 0.281 190 P C 0.896 178.221 177.300 0.041 0.000 1.264 190 P CA 0.414 63.510 63.100 -0.006 0.000 0.824 190 P CB 1.487 33.187 31.700 0.001 0.000 1.092 191 G N -0.614 108.169 108.800 -0.028 0.000 2.985 191 G HA2 0.431 4.391 3.960 -0.000 0.000 0.209 191 G HA3 0.431 4.391 3.960 -0.000 0.000 0.209 191 G C 0.578 175.338 174.900 -0.234 0.000 1.165 191 G CA 0.352 45.455 45.100 0.005 0.000 0.776 191 G HN 0.872 nan 8.290 nan 0.000 0.541 192 G N -2.188 106.277 108.800 -0.557 0.000 2.340 192 G HA2 0.511 4.471 3.960 -0.000 0.000 0.299 192 G HA3 0.511 4.471 3.960 -0.000 0.000 0.299 192 G C 0.403 174.874 174.900 -0.714 0.000 1.291 192 G CA 0.071 44.458 45.100 -1.188 0.000 0.841 192 G HN 0.538 nan 8.290 nan 0.000 0.500 193 A N -0.869 121.671 122.820 -0.467 0.000 1.943 193 A HA 0.642 4.962 4.320 -0.000 0.000 0.213 193 A C 1.703 179.248 177.584 -0.065 0.000 1.181 193 A CA 1.994 53.976 52.037 -0.092 0.000 0.653 193 A CB -0.375 18.653 19.000 0.046 0.000 0.833 193 A HN 2.074 nan 8.150 nan 0.000 0.451 194 A N 1.574 124.341 122.820 -0.089 0.000 2.910 194 A HA 0.432 4.752 4.320 -0.000 0.000 0.316 194 A C 0.418 177.962 177.584 -0.066 0.000 1.493 194 A CA -0.202 51.807 52.037 -0.047 0.000 1.150 194 A CB -0.553 18.430 19.000 -0.028 0.000 1.159 194 A HN 0.524 nan 8.150 nan 0.000 0.526 195 N N 1.056 119.726 118.700 -0.050 0.000 2.203 195 N HA -0.035 4.705 4.740 -0.000 0.000 0.207 195 N C -0.075 175.422 175.510 -0.022 0.000 1.130 195 N CA 0.194 53.210 53.050 -0.056 0.000 0.861 195 N CB 0.124 38.573 38.487 -0.063 0.000 1.005 195 N HN 0.518 nan 8.380 nan 0.000 0.507 196 N N -0.576 118.126 118.700 0.003 0.000 2.305 196 N HA 0.133 4.873 4.740 -0.000 0.000 0.248 196 N C -1.377 174.160 175.510 0.045 0.000 1.290 196 N CA -0.463 52.603 53.050 0.027 0.000 0.873 196 N CB 0.358 38.871 38.487 0.043 0.000 1.261 196 N HN -0.089 nan 8.380 nan 0.000 0.504 197 V N 1.193 121.133 119.914 0.043 0.000 2.638 197 V HA 0.430 4.550 4.120 -0.000 0.000 0.306 197 V C -1.011 175.143 176.094 0.101 0.000 1.052 197 V CA -0.975 61.376 62.300 0.085 0.000 0.885 197 V CB 1.798 33.669 31.823 0.080 0.000 0.999 197 V HN 0.184 nan 8.190 nan 0.000 0.424 198 F N 5.083 125.027 119.950 -0.010 0.000 2.471 198 F HA 0.562 5.089 4.527 -0.000 0.000 0.365 198 F C 0.720 176.635 175.800 0.192 0.000 1.095 198 F CA 0.538 58.513 58.000 -0.041 0.000 1.174 198 F CB 0.736 39.579 39.000 -0.261 0.000 1.105 198 F HN 0.713 nan 8.300 nan 0.000 0.535 199 T N 1.404 115.983 114.554 0.041 0.000 2.778 199 T HA 0.237 4.587 4.350 -0.000 0.000 0.293 199 T C 0.064 174.885 174.700 0.201 0.000 1.144 199 T CA -0.926 61.332 62.100 0.263 0.000 1.010 199 T CB 1.320 70.252 68.868 0.106 0.000 1.325 199 T HN 0.481 nan 8.240 nan 0.000 0.515 200 N N -0.291 118.541 118.700 0.220 0.000 2.362 200 N HA 0.025 4.765 4.740 -0.000 0.000 0.211 200 N C 0.855 176.364 175.510 -0.001 0.000 1.170 200 N CA -0.053 53.027 53.050 0.050 0.000 0.828 200 N CB -0.068 38.511 38.487 0.153 0.000 1.034 200 N HN 0.855 nan 8.380 nan 0.000 0.475 201 E N 0.019 120.184 120.200 -0.059 0.000 2.160 201 E HA -0.218 4.132 4.350 -0.000 0.000 0.195 201 E C 1.052 177.587 176.600 -0.108 0.000 0.991 201 E CA 0.670 57.028 56.400 -0.070 0.000 0.810 201 E CB -0.196 29.447 29.700 -0.096 0.000 0.742 201 E HN 0.406 nan 8.360 nan 0.000 0.466 202 F N 0.383 120.084 119.950 -0.414 0.000 2.120 202 F HA -0.285 4.242 4.527 -0.000 0.000 0.300 202 F C 1.495 177.011 175.800 -0.473 0.000 1.095 202 F CA 1.768 59.456 58.000 -0.520 0.000 1.249 202 F CB -0.374 38.134 39.000 -0.820 0.000 0.995 202 F HN 0.088 nan 8.300 nan 0.000 0.480 203 Y N -0.151 120.066 120.300 -0.139 0.000 2.220 203 Y HA -0.081 4.469 4.550 -0.000 0.000 0.291 203 Y C 2.380 178.195 175.900 -0.141 0.000 1.129 203 Y CA 1.143 59.130 58.100 -0.189 0.000 1.161 203 Y CB -1.001 37.411 38.460 -0.079 0.000 0.997 203 Y HN 0.033 nan 8.280 nan 0.000 0.522 204 L N -0.077 121.178 121.223 0.053 0.000 2.012 204 L HA -0.268 4.072 4.340 -0.000 0.000 0.210 204 L C 1.988 178.878 176.870 0.034 0.000 1.073 204 L CA 1.394 56.257 54.840 0.039 0.000 0.748 204 L CB -0.490 41.589 42.059 0.034 0.000 0.891 204 L HN 0.249 nan 8.230 nan 0.000 0.431 205 N N -0.084 118.629 118.700 0.022 0.000 2.142 205 N HA -0.136 4.604 4.740 -0.000 0.000 0.186 205 N C 1.923 177.640 175.510 0.345 0.000 1.023 205 N CA 1.062 54.209 53.050 0.160 0.000 0.852 205 N CB -0.413 38.192 38.487 0.197 0.000 0.998 205 N HN 0.222 nan 8.380 nan 0.000 0.424 206 L N 0.449 121.699 121.223 0.046 0.000 2.013 206 L HA -0.171 4.169 4.340 -0.000 0.000 0.212 206 L C 2.017 178.971 176.870 0.140 0.000 1.073 206 L CA 1.150 55.965 54.840 -0.043 0.000 0.753 206 L CB -0.328 41.454 42.059 -0.463 0.000 0.890 206 L HN 0.171 nan 8.230 nan 0.000 0.432 207 L N -1.372 119.884 121.223 0.056 0.000 2.270 207 L HA -0.085 4.255 4.340 -0.000 0.000 0.210 207 L C 1.621 178.529 176.870 0.063 0.000 1.104 207 L CA 1.118 55.981 54.840 0.038 0.000 0.804 207 L CB -0.248 41.815 42.059 0.007 0.000 0.937 207 L HN 0.342 nan 8.230 nan 0.000 0.450 208 N N -1.681 117.058 118.700 0.066 0.000 2.294 208 N HA 0.035 4.774 4.740 -0.000 0.000 0.186 208 N C 0.085 175.552 175.510 -0.071 0.000 1.107 208 N CA -0.242 52.811 53.050 0.006 0.000 0.884 208 N CB 0.773 39.262 38.487 0.004 0.000 1.030 208 N HN 0.136 nan 8.380 nan 0.000 0.482 209 E N 1.248 121.358 120.200 -0.151 0.000 2.349 209 E HA 0.028 4.378 4.350 -0.000 0.000 0.265 209 E C -0.823 175.430 176.600 -0.578 0.000 1.064 209 E CA 0.004 56.086 56.400 -0.530 0.000 0.886 209 E CB 0.889 29.924 29.700 -1.108 0.000 1.036 209 E HN 0.037 nan 8.360 nan 0.000 0.413 210 D N 2.232 122.338 120.400 -0.491 0.000 2.453 210 D HA 0.087 4.727 4.640 -0.000 0.000 0.223 210 D C -0.975 175.184 176.300 -0.234 0.000 1.183 210 D CA -0.325 53.521 54.000 -0.258 0.000 0.933 210 D CB -0.200 40.507 40.800 -0.155 0.000 1.038 210 D HN 0.181 nan 8.370 nan 0.000 0.513 211 W N 3.140 124.532 121.300 0.154 0.000 2.315 211 W HA 0.319 4.979 4.660 0.000 0.000 0.316 211 W C 0.849 177.551 176.519 0.305 0.000 1.211 211 W CA -0.935 56.562 57.345 0.253 0.000 1.201 211 W CB 0.930 30.595 29.460 0.341 0.000 1.184 211 W HN 0.103 nan 8.180 nan 0.000 0.544 212 K N 3.788 124.478 120.400 0.483 0.000 2.413 212 K HA 0.401 4.721 4.320 -0.000 0.000 0.257 212 K C -1.183 175.429 176.600 0.021 0.000 0.946 212 K CA -1.047 55.382 56.287 0.236 0.000 0.823 212 K CB 1.062 33.623 32.500 0.100 0.000 1.109 212 K HN 0.477 nan 8.250 nan 0.000 0.427 213 L N 4.202 125.176 121.223 -0.415 0.000 2.462 213 L HA 0.185 4.525 4.340 -0.000 0.000 0.272 213 L C -0.919 175.686 176.870 -0.441 0.000 1.166 213 L CA 1.179 55.449 54.840 -0.950 0.000 0.880 213 L CB 0.204 41.381 42.059 -1.470 0.000 1.142 213 L HN 0.715 nan 8.230 nan 0.000 0.473 214 E N 4.076 124.067 120.200 -0.348 0.000 2.393 214 E HA 0.404 4.754 4.350 -0.000 0.000 0.273 214 E C -1.171 175.329 176.600 -0.166 0.000 0.918 214 E CA -1.148 55.139 56.400 -0.189 0.000 0.773 214 E CB 1.830 31.471 29.700 -0.097 0.000 1.275 214 E HN 0.454 nan 8.360 nan 0.000 0.451 215 K N 1.569 121.898 120.400 -0.120 0.000 2.174 215 K HA 0.200 4.520 4.320 -0.000 0.000 0.275 215 K C 0.004 176.561 176.600 -0.072 0.000 1.015 215 K CA -0.495 55.735 56.287 -0.096 0.000 0.933 215 K CB 0.557 33.006 32.500 -0.085 0.000 1.025 215 K HN 0.446 nan 8.250 nan 0.000 0.463 216 N N 0.228 118.885 118.700 -0.072 0.000 2.538 216 N HA 0.083 4.823 4.740 -0.000 0.000 0.292 216 N C 0.009 175.479 175.510 -0.065 0.000 1.262 216 N CA -0.443 52.573 53.050 -0.057 0.000 0.976 216 N CB 0.333 38.789 38.487 -0.051 0.000 1.161 216 N HN 0.317 nan 8.380 nan 0.000 0.598 217 D N -1.202 119.166 120.400 -0.054 0.000 2.350 217 D HA 0.013 4.653 4.640 -0.000 0.000 0.216 217 D C 0.769 177.031 176.300 -0.063 0.000 0.968 217 D CA 0.837 54.808 54.000 -0.049 0.000 0.894 217 D CB -0.292 40.488 40.800 -0.034 0.000 0.909 217 D HN 0.670 nan 8.370 nan 0.000 0.520 218 A N 0.247 123.012 122.820 -0.093 0.000 2.345 218 A HA 0.102 4.422 4.320 -0.000 0.000 0.225 218 A C 0.896 178.408 177.584 -0.120 0.000 1.243 218 A CA -0.000 51.970 52.037 -0.111 0.000 0.875 218 A CB -0.177 18.730 19.000 -0.153 0.000 0.929 218 A HN 0.104 nan 8.150 nan 0.000 0.502 219 N N -0.660 117.977 118.700 -0.106 0.000 2.782 219 N HA -0.170 4.570 4.740 -0.000 0.000 0.251 219 N C -0.778 174.664 175.510 -0.114 0.000 1.101 219 N CA 1.227 54.220 53.050 -0.094 0.000 0.764 219 N CB -2.159 36.285 38.487 -0.073 0.000 1.122 219 N HN 0.774 nan 8.380 nan 0.000 0.561 220 N N 0.286 118.887 118.700 -0.165 0.000 2.456 220 N HA 0.272 5.012 4.740 -0.000 0.000 0.296 220 N C -0.804 174.648 175.510 -0.096 0.000 1.102 220 N CA -0.659 52.285 53.050 -0.177 0.000 0.924 220 N CB 0.982 39.205 38.487 -0.439 0.000 1.186 220 N HN 0.157 nan 8.380 nan 0.000 0.492 221 E N 1.465 121.645 120.200 -0.034 0.000 2.316 221 E HA 0.058 4.408 4.350 -0.000 0.000 0.275 221 E C -0.511 176.110 176.600 0.035 0.000 1.029 221 E CA -0.056 56.304 56.400 -0.066 0.000 0.871 221 E CB 0.706 30.328 29.700 -0.130 0.000 1.022 221 E HN 0.491 nan 8.360 nan 0.000 0.418 222 Q N 1.855 121.616 119.800 -0.066 0.000 2.511 222 Q HA 0.413 4.753 4.340 -0.000 0.000 0.289 222 Q C -1.505 174.404 176.000 -0.151 0.000 1.021 222 Q CA -1.047 54.762 55.803 0.010 0.000 0.785 222 Q CB 1.056 29.918 28.738 0.206 0.000 1.472 222 Q HN 0.397 nan 8.270 nan 0.000 0.411 223 W N 1.371 122.646 121.300 -0.040 0.000 2.349 223 W HA 0.454 5.114 4.660 -0.000 0.000 0.309 223 W C -0.876 175.786 176.519 0.239 0.000 1.083 223 W CA 0.097 57.427 57.345 -0.024 0.000 1.224 223 W CB 1.428 30.712 29.460 -0.294 0.000 1.256 223 W HN 0.465 nan 8.180 nan 0.000 0.461 224 D N 1.585 122.285 120.400 0.500 0.000 2.498 224 D HA 0.355 4.995 4.640 -0.000 0.000 0.247 224 D C -0.279 176.231 176.300 0.351 0.000 1.070 224 D CA -0.409 53.845 54.000 0.424 0.000 0.842 224 D CB 1.977 42.887 40.800 0.182 0.000 1.361 224 D HN 0.231 nan 8.370 nan 0.000 0.484 225 S N 0.358 116.132 115.700 0.124 0.000 2.681 225 S HA 0.357 4.827 4.470 -0.000 0.000 0.299 225 S C 0.826 175.287 174.600 -0.232 0.000 1.113 225 S CA -0.674 57.366 58.200 -0.268 0.000 1.013 225 S CB 1.943 64.654 63.200 -0.815 0.000 1.076 225 S HN 0.255 nan 8.310 nan 0.000 0.534 226 K N 1.114 121.358 120.400 -0.260 0.000 2.280 226 K HA 0.053 4.373 4.320 -0.000 0.000 0.202 226 K C 1.636 178.067 176.600 -0.281 0.000 1.047 226 K CA 1.307 57.467 56.287 -0.211 0.000 0.942 226 K CB -0.522 31.873 32.500 -0.175 0.000 0.739 226 K HN 0.425 nan 8.250 nan 0.000 0.457 227 S N 0.186 115.609 115.700 -0.463 0.000 2.561 227 S HA 0.097 4.567 4.470 -0.000 0.000 0.225 227 S C 1.216 175.421 174.600 -0.658 0.000 0.977 227 S CA 0.637 58.444 58.200 -0.656 0.000 0.926 227 S CB -0.121 62.408 63.200 -1.118 0.000 0.769 227 S HN 0.660 nan 8.310 nan 0.000 0.533 228 G N 0.630 109.190 108.800 -0.400 0.000 2.132 228 G HA2 -0.223 3.736 3.960 -0.000 0.000 0.228 228 G HA3 -0.223 3.736 3.960 -0.000 0.000 0.228 228 G C -0.278 174.658 174.900 0.060 0.000 1.000 228 G CA -0.193 44.819 45.100 -0.146 0.000 0.693 228 G HN 0.403 nan 8.290 nan 0.000 0.515 229 Y N -0.703 119.628 120.300 0.052 0.000 2.519 229 Y HA 0.870 5.420 4.550 -0.000 0.000 0.324 229 Y C 0.526 176.631 175.900 0.341 0.000 1.214 229 Y CA -1.626 56.572 58.100 0.162 0.000 1.260 229 Y CB 1.253 39.826 38.460 0.187 0.000 1.311 229 Y HN 0.435 nan 8.280 nan 0.000 0.505 230 M N 0.846 120.765 119.600 0.532 0.000 2.593 230 M HA 0.824 5.304 4.480 -0.000 0.000 0.290 230 M C -1.653 174.759 176.300 0.187 0.000 1.244 230 M CA -0.819 54.727 55.300 0.411 0.000 0.857 230 M CB 2.427 35.163 32.600 0.228 0.000 1.738 230 M HN 0.306 nan 8.290 nan 0.000 0.461 231 M N 2.315 121.916 119.600 0.002 0.000 2.446 231 M HA 0.561 5.041 4.480 -0.000 0.000 0.294 231 M C -1.268 175.039 176.300 0.012 0.000 1.158 231 M CA -0.512 54.707 55.300 -0.136 0.000 0.899 231 M CB 2.189 34.476 32.600 -0.522 0.000 1.687 231 M HN 0.909 nan 8.290 nan 0.000 0.455 232 L N 3.224 124.426 121.223 -0.036 0.000 2.464 232 L HA 0.166 4.506 4.340 -0.000 0.000 0.264 232 L C -1.253 175.676 176.870 0.099 0.000 1.199 232 L CA -1.357 53.429 54.840 -0.091 0.000 0.818 232 L CB 0.141 42.068 42.059 -0.220 0.000 1.102 232 L HN 0.454 nan 8.230 nan 0.000 0.473 233 P HA -0.189 nan 4.420 nan 0.000 0.216 233 P C 1.417 178.832 177.300 0.192 0.000 1.150 233 P CA 1.623 64.881 63.100 0.264 0.000 0.843 233 P CB 0.004 31.825 31.700 0.202 0.000 0.787 234 T N -4.082 110.549 114.554 0.128 0.000 2.867 234 T HA -0.114 4.236 4.350 -0.000 0.000 0.268 234 T C 1.433 176.218 174.700 0.143 0.000 1.057 234 T CA 1.166 63.361 62.100 0.158 0.000 1.136 234 T CB -0.916 68.055 68.868 0.173 0.000 0.874 234 T HN 0.046 nan 8.240 nan 0.000 0.466 235 D N 0.443 120.926 120.400 0.138 0.000 2.097 235 D HA -0.061 4.579 4.640 -0.000 0.000 0.197 235 D C 1.708 177.984 176.300 -0.041 0.000 0.984 235 D CA 1.092 55.182 54.000 0.150 0.000 0.826 235 D CB -0.518 40.392 40.800 0.182 0.000 0.973 235 D HN 0.460 nan 8.370 nan 0.000 0.460 236 Y N 1.856 122.007 120.300 -0.249 0.000 2.333 236 Y HA -0.219 4.330 4.550 -0.000 0.000 0.290 236 Y C 2.451 178.184 175.900 -0.278 0.000 1.144 236 Y CA 1.506 59.316 58.100 -0.483 0.000 1.228 236 Y CB -0.105 37.823 38.460 -0.887 0.000 0.985 236 Y HN -0.047 nan 8.280 nan 0.000 0.542 237 S N -0.333 115.379 115.700 0.020 0.000 2.442 237 S HA -0.197 4.272 4.470 -0.000 0.000 0.236 237 S C 1.789 176.428 174.600 0.064 0.000 1.007 237 S CA 1.399 59.647 58.200 0.080 0.000 0.965 237 S CB -0.935 62.381 63.200 0.194 0.000 0.773 237 S HN 0.561 nan 8.310 nan 0.000 0.504 238 L N 0.995 122.204 121.223 -0.024 0.000 2.362 238 L HA 0.139 4.479 4.340 -0.000 0.000 0.219 238 L C 2.259 179.104 176.870 -0.041 0.000 1.134 238 L CA 1.088 55.930 54.840 0.002 0.000 0.807 238 L CB -0.639 41.377 42.059 -0.071 0.000 0.927 238 L HN 0.552 nan 8.230 nan 0.000 0.447 239 I N -4.922 115.501 120.570 -0.244 0.000 4.018 239 I HA 0.034 4.204 4.170 -0.000 0.000 0.337 239 I C 1.860 177.828 176.117 -0.249 0.000 1.327 239 I CA 0.218 61.347 61.300 -0.285 0.000 1.100 239 I CB 0.052 37.783 38.000 -0.448 0.000 1.025 239 I HN 0.125 nan 8.210 nan 0.000 0.396 240 Q N 1.174 120.861 119.800 -0.189 0.000 2.250 240 Q HA 0.077 4.417 4.340 -0.000 0.000 0.200 240 Q C 0.508 176.502 176.000 -0.010 0.000 0.941 240 Q CA 0.507 56.263 55.803 -0.079 0.000 0.872 240 Q CB 0.318 29.053 28.738 -0.005 0.000 0.965 240 Q HN 0.525 nan 8.270 nan 0.000 0.480 241 D N 0.588 121.007 120.400 0.032 0.000 2.277 241 D HA 0.052 4.692 4.640 -0.000 0.000 0.249 241 D C -1.995 174.291 176.300 -0.022 0.000 1.134 241 D CA -2.039 51.961 54.000 -0.000 0.000 0.863 241 D CB 1.718 42.507 40.800 -0.018 0.000 1.143 241 D HN -0.127 nan 8.370 nan 0.000 0.458 242 P HA -0.113 nan 4.420 nan 0.000 0.216 242 P C 1.030 178.301 177.300 -0.048 0.000 1.150 242 P CA 1.267 64.341 63.100 -0.042 0.000 0.837 242 P CB 0.387 32.062 31.700 -0.042 0.000 0.786 243 K N -1.618 118.725 120.400 -0.094 0.000 2.025 243 K HA -0.137 4.183 4.320 -0.000 0.000 0.207 243 K C 2.212 178.812 176.600 0.000 0.000 1.049 243 K CA 1.345 57.576 56.287 -0.093 0.000 0.933 243 K CB -0.628 31.768 32.500 -0.174 0.000 0.714 243 K HN 0.119 nan 8.250 nan 0.000 0.438 244 Y N 1.080 121.366 120.300 -0.023 0.000 2.181 244 Y HA -0.187 4.363 4.550 -0.000 0.000 0.288 244 Y C 2.188 178.056 175.900 -0.054 0.000 1.146 244 Y CA 0.453 58.539 58.100 -0.024 0.000 1.164 244 Y CB -0.817 37.644 38.460 0.002 0.000 0.982 244 Y HN 0.014 nan 8.280 nan 0.000 0.515 245 L N -0.641 120.638 121.223 0.092 0.000 2.042 245 L HA -0.196 4.144 4.340 -0.000 0.000 0.210 245 L C 2.596 179.446 176.870 -0.034 0.000 1.076 245 L CA 2.107 56.947 54.840 -0.000 0.000 0.749 245 L CB -1.090 40.949 42.059 -0.034 0.000 0.893 245 L HN 0.181 nan 8.230 nan 0.000 0.432 246 S N -0.695 114.983 115.700 -0.036 0.000 2.370 246 S HA -0.171 4.298 4.470 -0.000 0.000 0.226 246 S C 1.992 176.515 174.600 -0.129 0.000 1.033 246 S CA 1.757 59.916 58.200 -0.068 0.000 1.011 246 S CB -0.458 62.708 63.200 -0.056 0.000 0.852 246 S HN 0.523 nan 8.310 nan 0.000 0.457 247 I N 0.830 121.313 120.570 -0.145 0.000 2.286 247 I HA -0.083 4.087 4.170 -0.000 0.000 0.245 247 I C 2.305 178.148 176.117 -0.457 0.000 1.104 247 I CA 0.642 61.739 61.300 -0.339 0.000 1.397 247 I CB -0.470 37.373 38.000 -0.261 0.000 1.072 247 I HN 0.157 nan 8.210 nan 0.000 0.417 248 V N 1.278 121.081 119.914 -0.185 0.000 2.282 248 V HA -0.340 3.780 4.120 -0.000 0.000 0.249 248 V C 2.497 178.515 176.094 -0.126 0.000 1.057 248 V CA 2.030 64.285 62.300 -0.074 0.000 1.032 248 V CB -0.741 31.118 31.823 0.060 0.000 0.645 248 V HN 0.401 nan 8.190 nan 0.000 0.447 249 K N -0.348 119.986 120.400 -0.111 0.000 2.063 249 K HA -0.268 4.052 4.320 -0.000 0.000 0.208 249 K C 2.235 178.765 176.600 -0.117 0.000 1.048 249 K CA 1.929 58.164 56.287 -0.088 0.000 0.928 249 K CB -0.236 32.221 32.500 -0.071 0.000 0.713 249 K HN 0.560 nan 8.250 nan 0.000 0.442 250 E N -0.132 119.944 120.200 -0.208 0.000 2.085 250 E HA -0.208 4.142 4.350 -0.000 0.000 0.194 250 E C 1.649 178.181 176.600 -0.112 0.000 0.994 250 E CA 1.284 57.564 56.400 -0.200 0.000 0.801 250 E CB 0.041 29.539 29.700 -0.337 0.000 0.743 250 E HN 0.310 nan 8.360 nan 0.000 0.453 251 Y N -0.334 119.817 120.300 -0.249 0.000 2.337 251 Y HA 0.093 4.643 4.550 -0.000 0.000 0.293 251 Y C 2.150 177.904 175.900 -0.243 0.000 1.123 251 Y CA 0.567 58.445 58.100 -0.371 0.000 1.201 251 Y CB -0.852 36.955 38.460 -1.088 0.000 1.011 251 Y HN 0.125 nan 8.280 nan 0.000 0.545 252 A N 0.221 123.035 122.820 -0.010 0.000 1.930 252 A HA -0.229 4.091 4.320 -0.000 0.000 0.217 252 A C 2.108 179.717 177.584 0.042 0.000 1.175 252 A CA 1.936 54.013 52.037 0.068 0.000 0.627 252 A CB -0.797 18.243 19.000 0.066 0.000 0.815 252 A HN 0.471 nan 8.150 nan 0.000 0.443 253 N N -0.698 118.015 118.700 0.021 0.000 2.409 253 N HA -0.064 4.676 4.740 -0.000 0.000 0.179 253 N C -0.517 175.012 175.510 0.031 0.000 1.032 253 N CA 1.069 54.130 53.050 0.018 0.000 0.898 253 N CB 0.167 38.654 38.487 0.000 0.000 0.971 253 N HN 0.242 nan 8.380 nan 0.000 0.441 254 D N -0.228 120.209 120.400 0.062 0.000 2.364 254 D HA 0.061 4.701 4.640 -0.000 0.000 0.251 254 D C 0.159 176.525 176.300 0.110 0.000 1.282 254 D CA -0.239 53.804 54.000 0.072 0.000 0.927 254 D CB 0.616 41.465 40.800 0.081 0.000 1.267 254 D HN 0.186 nan 8.370 nan 0.000 0.531 255 Q N 1.855 121.684 119.800 0.049 0.000 2.170 255 Q HA -0.164 4.176 4.340 -0.000 0.000 0.203 255 Q C 0.459 176.410 176.000 -0.082 0.000 0.976 255 Q CA 1.433 57.258 55.803 0.038 0.000 0.858 255 Q CB 0.394 29.063 28.738 -0.114 0.000 0.907 255 Q HN 0.345 nan 8.270 nan 0.000 0.433 256 D N 0.343 120.675 120.400 -0.113 0.000 2.117 256 D HA -0.162 4.478 4.640 -0.000 0.000 0.197 256 D C 1.727 178.060 176.300 0.056 0.000 0.987 256 D CA 1.271 55.216 54.000 -0.091 0.000 0.829 256 D CB -0.078 40.694 40.800 -0.047 0.000 0.961 256 D HN 0.109 nan 8.370 nan 0.000 0.460 257 K N 0.309 120.775 120.400 0.109 0.000 2.057 257 K HA -0.130 4.190 4.320 -0.000 0.000 0.207 257 K C 1.929 178.641 176.600 0.187 0.000 1.049 257 K CA 0.674 57.065 56.287 0.174 0.000 0.931 257 K CB -0.756 31.880 32.500 0.226 0.000 0.714 257 K HN 0.072 nan 8.250 nan 0.000 0.440 258 F N 0.441 120.380 119.950 -0.017 0.000 2.091 258 F HA -0.182 4.345 4.527 -0.000 0.000 0.299 258 F C 1.614 177.466 175.800 0.087 0.000 1.103 258 F CA 1.446 59.228 58.000 -0.362 0.000 1.228 258 F CB -0.733 38.106 39.000 -0.268 0.000 0.984 258 F HN 0.006 nan 8.300 nan 0.000 0.477 259 F N 1.240 120.953 119.950 -0.395 0.000 2.091 259 F HA -0.194 4.333 4.527 -0.000 0.000 0.299 259 F C 2.668 178.344 175.800 -0.205 0.000 1.103 259 F CA 1.914 59.693 58.000 -0.369 0.000 1.228 259 F CB -1.361 37.552 39.000 -0.144 0.000 0.984 259 F HN 0.050 nan 8.300 nan 0.000 0.477 260 K N 0.022 120.477 120.400 0.092 0.000 2.057 260 K HA -0.182 4.138 4.320 -0.000 0.000 0.207 260 K C 1.658 178.271 176.600 0.022 0.000 1.049 260 K CA 1.882 58.202 56.287 0.054 0.000 0.931 260 K CB -0.150 32.393 32.500 0.071 0.000 0.714 260 K HN 0.081 nan 8.250 nan 0.000 0.440 261 D N -0.203 120.209 120.400 0.021 0.000 2.149 261 D HA -0.113 4.527 4.640 -0.000 0.000 0.201 261 D C 1.537 177.831 176.300 -0.010 0.000 0.972 261 D CA 0.657 54.682 54.000 0.040 0.000 0.835 261 D CB -0.188 40.700 40.800 0.146 0.000 0.966 261 D HN 0.186 nan 8.370 nan 0.000 0.476 262 F N 1.158 120.970 119.950 -0.232 0.000 2.134 262 F HA -0.197 4.330 4.527 0.000 0.000 0.299 262 F C 2.496 178.213 175.800 -0.138 0.000 1.097 262 F CA 1.398 59.264 58.000 -0.225 0.000 1.264 262 F CB -0.236 38.462 39.000 -0.504 0.000 1.001 262 F HN -0.143 nan 8.300 nan 0.000 0.479 263 S N 0.102 115.783 115.700 -0.032 0.000 2.359 263 S HA -0.240 4.229 4.470 -0.000 0.000 0.224 263 S C 2.109 176.665 174.600 -0.073 0.000 1.035 263 S CA 1.799 59.976 58.200 -0.038 0.000 1.018 263 S CB -0.368 62.819 63.200 -0.023 0.000 0.876 263 S HN 0.487 nan 8.310 nan 0.000 0.448 264 K N 0.764 121.123 120.400 -0.068 0.000 2.026 264 K HA 0.005 4.325 4.320 -0.000 0.000 0.208 264 K C 2.469 179.014 176.600 -0.091 0.000 1.048 264 K CA 1.241 57.491 56.287 -0.062 0.000 0.929 264 K CB -0.424 32.056 32.500 -0.033 0.000 0.713 264 K HN 0.441 nan 8.250 nan 0.000 0.439 265 A N 0.911 123.653 122.820 -0.131 0.000 1.930 265 A HA -0.158 4.162 4.320 -0.000 0.000 0.217 265 A C 1.986 179.474 177.584 -0.160 0.000 1.175 265 A CA 1.105 53.058 52.037 -0.140 0.000 0.627 265 A CB -0.598 18.309 19.000 -0.155 0.000 0.815 265 A HN 0.290 nan 8.150 nan 0.000 0.443 266 F N 0.618 120.261 119.950 -0.511 0.000 2.146 266 F HA -0.078 4.449 4.527 0.000 0.000 0.298 266 F C 2.214 177.911 175.800 -0.171 0.000 1.096 266 F CA 1.778 59.510 58.000 -0.447 0.000 1.275 266 F CB -0.308 38.248 39.000 -0.739 0.000 1.008 266 F HN 0.449 nan 8.300 nan 0.000 0.480 267 E N 0.247 120.388 120.200 -0.098 0.000 2.085 267 E HA -0.300 4.050 4.350 -0.000 0.000 0.194 267 E C 2.360 178.871 176.600 -0.149 0.000 0.994 267 E CA 1.535 57.862 56.400 -0.122 0.000 0.801 267 E CB -0.234 29.417 29.700 -0.081 0.000 0.743 267 E HN 0.389 nan 8.360 nan 0.000 0.453 268 K N 0.267 120.595 120.400 -0.120 0.000 2.032 268 K HA -0.203 4.117 4.320 -0.000 0.000 0.209 268 K C 2.342 178.874 176.600 -0.114 0.000 1.048 268 K CA 1.340 57.565 56.287 -0.102 0.000 0.927 268 K CB -0.230 32.232 32.500 -0.064 0.000 0.712 268 K HN 0.159 nan 8.250 nan 0.000 0.441 269 L N 0.993 122.158 121.223 -0.097 0.000 2.012 269 L HA -0.173 4.167 4.340 -0.000 0.000 0.210 269 L C 1.865 178.675 176.870 -0.099 0.000 1.073 269 L CA 1.526 56.345 54.840 -0.034 0.000 0.748 269 L CB -0.381 41.689 42.059 0.019 0.000 0.891 269 L HN 0.173 nan 8.230 nan 0.000 0.431 270 L N -0.591 120.510 121.223 -0.202 0.000 2.376 270 L HA -0.055 4.285 4.340 -0.000 0.000 0.219 270 L C 2.133 178.941 176.870 -0.104 0.000 1.133 270 L CA 1.330 56.075 54.840 -0.157 0.000 0.816 270 L CB -0.787 41.140 42.059 -0.219 0.000 0.933 270 L HN 0.412 nan 8.230 nan 0.000 0.449 271 E N -1.665 118.460 120.200 -0.124 0.000 2.498 271 E HA 0.073 4.423 4.350 -0.000 0.000 0.203 271 E C 0.115 176.581 176.600 -0.222 0.000 1.013 271 E CA -0.349 56.011 56.400 -0.067 0.000 0.927 271 E CB 0.268 29.992 29.700 0.041 0.000 1.012 271 E HN 0.333 nan 8.360 nan 0.000 0.482 272 N N 0.831 119.288 118.700 -0.406 0.000 2.412 272 N HA -0.022 4.718 4.740 -0.000 0.000 0.254 272 N C 0.989 175.803 175.510 -1.160 0.000 1.232 272 N CA 1.452 53.940 53.050 -0.936 0.000 0.880 272 N CB 1.077 38.859 38.487 -1.176 0.000 1.076 272 N HN 0.349 nan 8.380 nan 0.000 0.458 273 G N 1.422 109.526 108.800 -1.160 0.000 2.217 273 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.246 273 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.246 273 G C 0.104 174.854 174.900 -0.249 0.000 0.990 273 G CA -0.130 44.671 45.100 -0.498 0.000 0.627 273 G HN 0.543 nan 8.290 nan 0.000 0.522 274 I N 2.037 122.406 120.570 -0.335 0.000 2.336 274 I HA 0.403 4.573 4.170 -0.000 0.000 0.292 274 I C 0.074 175.893 176.117 -0.498 0.000 0.991 274 I CA -0.580 60.453 61.300 -0.445 0.000 1.227 274 I CB 1.848 39.517 38.000 -0.553 0.000 1.366 274 I HN -0.036 nan 8.210 nan 0.000 0.466 275 T N 6.459 120.734 114.554 -0.464 0.000 2.733 275 T HA 0.417 4.767 4.350 -0.000 0.000 0.294 275 T C -0.404 174.024 174.700 -0.452 0.000 0.956 275 T CA -0.193 61.712 62.100 -0.326 0.000 0.987 275 T CB 0.016 68.768 68.868 -0.193 0.000 0.920 275 T HN 0.108 nan 8.240 nan 0.000 0.470 276 F N 4.575 124.475 119.950 -0.083 0.000 2.391 276 F HA 0.373 4.900 4.527 -0.000 0.000 0.359 276 F C -1.723 174.035 175.800 -0.069 0.000 1.122 276 F CA -2.579 55.368 58.000 -0.088 0.000 1.120 276 F CB 0.351 39.273 39.000 -0.131 0.000 1.142 276 F HN 0.346 nan 8.300 nan 0.000 0.483 277 P HA 0.032 nan 4.420 nan 0.000 0.267 277 P C 0.519 177.847 177.300 0.047 0.000 1.200 277 P CA -0.295 62.831 63.100 0.042 0.000 0.772 277 P CB 0.761 32.481 31.700 0.033 0.000 0.855 278 K N 1.599 122.013 120.400 0.023 0.000 2.360 278 K HA -0.107 4.213 4.320 -0.000 0.000 0.201 278 K C 0.723 177.323 176.600 0.001 0.000 1.046 278 K CA 1.291 57.584 56.287 0.010 0.000 0.945 278 K CB -0.527 31.974 32.500 0.002 0.000 0.750 278 K HN 0.601 nan 8.250 nan 0.000 0.464 279 D N -0.676 119.730 120.400 0.009 0.000 2.368 279 D HA 0.111 4.751 4.640 -0.000 0.000 0.218 279 D C 0.316 176.622 176.300 0.009 0.000 1.112 279 D CA -0.324 53.679 54.000 0.005 0.000 0.834 279 D CB -0.218 40.588 40.800 0.010 0.000 0.953 279 D HN -0.051 nan 8.370 nan 0.000 0.505 280 A N 1.317 124.145 122.820 0.013 0.000 2.448 280 A HA 0.437 4.757 4.320 -0.000 0.000 0.239 280 A C -1.930 175.624 177.584 -0.050 0.000 1.080 280 A CA -0.827 51.215 52.037 0.008 0.000 0.779 280 A CB -0.443 18.589 19.000 0.055 0.000 1.026 280 A HN 0.114 nan 8.150 nan 0.000 0.499 281 P HA 0.167 nan 4.420 nan 0.000 0.268 281 P C -0.062 177.083 177.300 -0.259 0.000 1.208 281 P CA -0.110 62.926 63.100 -0.107 0.000 0.777 281 P CB 0.305 31.966 31.700 -0.066 0.000 0.875 282 S N 2.882 118.457 115.700 -0.208 0.000 2.576 282 S HA 0.136 4.606 4.470 -0.000 0.000 0.272 282 S C -2.048 172.277 174.600 -0.458 0.000 1.352 282 S CA -0.525 57.514 58.200 -0.269 0.000 1.021 282 S CB -0.906 62.195 63.200 -0.165 0.000 0.887 282 S HN 0.405 nan 8.310 nan 0.000 0.542 283 P HA 0.090 nan 4.420 nan 0.000 0.265 283 P C -0.767 176.335 177.300 -0.330 0.000 1.187 283 P CA 0.154 62.950 63.100 -0.506 0.000 0.766 283 P CB 0.147 31.632 31.700 -0.358 0.000 0.820 284 F N 2.483 122.319 119.950 -0.191 0.000 2.396 284 F HA 0.350 4.877 4.527 -0.000 0.000 0.343 284 F C 0.942 176.521 175.800 -0.369 0.000 1.104 284 F CA -0.552 57.287 58.000 -0.269 0.000 1.161 284 F CB 0.025 38.847 39.000 -0.296 0.000 1.146 284 F HN 0.105 nan 8.300 nan 0.000 0.522 285 I N 4.463 124.956 120.570 -0.128 0.000 2.390 285 I HA 0.233 4.403 4.170 -0.000 0.000 0.283 285 I C -0.819 175.229 176.117 -0.115 0.000 1.016 285 I CA -0.551 60.668 61.300 -0.135 0.000 1.151 285 I CB 0.574 38.535 38.000 -0.065 0.000 1.293 285 I HN 0.267 nan 8.210 nan 0.000 0.458 286 F N 5.216 125.227 119.950 0.102 0.000 2.429 286 F HA 0.285 4.812 4.527 -0.000 0.000 0.348 286 F C 0.911 176.530 175.800 -0.302 0.000 1.109 286 F CA -0.507 57.373 58.000 -0.200 0.000 1.232 286 F CB 0.421 39.037 39.000 -0.639 0.000 1.157 286 F HN 0.276 nan 8.300 nan 0.000 0.564 287 K N 1.286 121.635 120.400 -0.085 0.000 2.326 287 K HA 0.251 4.571 4.320 -0.000 0.000 0.275 287 K C 0.386 176.851 176.600 -0.225 0.000 1.018 287 K CA -0.489 55.740 56.287 -0.097 0.000 0.962 287 K CB 0.491 32.980 32.500 -0.017 0.000 0.953 287 K HN 0.757 nan 8.250 nan 0.000 0.475 288 T N -0.577 113.949 114.554 -0.047 0.000 2.748 288 T HA 0.077 4.427 4.350 -0.000 0.000 0.304 288 T C 1.567 176.329 174.700 0.104 0.000 1.041 288 T CA -0.565 61.591 62.100 0.093 0.000 1.033 288 T CB 0.407 69.347 68.868 0.120 0.000 0.995 288 T HN 0.455 nan 8.240 nan 0.000 0.536 289 L N 0.037 121.367 121.223 0.179 0.000 2.042 289 L HA -0.106 4.234 4.340 -0.000 0.000 0.210 289 L C 3.096 180.011 176.870 0.076 0.000 1.076 289 L CA 1.955 56.866 54.840 0.118 0.000 0.749 289 L CB -0.691 41.433 42.059 0.109 0.000 0.893 289 L HN 0.895 nan 8.230 nan 0.000 0.432 290 E N 0.549 120.794 120.200 0.075 0.000 2.085 290 E HA -0.270 4.080 4.350 -0.000 0.000 0.194 290 E C 1.952 178.580 176.600 0.047 0.000 0.994 290 E CA 1.478 57.912 56.400 0.057 0.000 0.801 290 E CB 0.048 29.784 29.700 0.059 0.000 0.743 290 E HN 0.505 nan 8.360 nan 0.000 0.453 291 E N -0.247 119.981 120.200 0.046 0.000 2.265 291 E HA -0.184 4.166 4.350 -0.000 0.000 0.196 291 E C 1.753 178.372 176.600 0.031 0.000 0.996 291 E CA 0.863 57.284 56.400 0.035 0.000 0.832 291 E CB 0.097 29.814 29.700 0.029 0.000 0.756 291 E HN 0.367 nan 8.360 nan 0.000 0.491 292 Q N -1.021 118.799 119.800 0.033 0.000 2.319 292 Q HA 0.136 4.476 4.340 -0.000 0.000 0.202 292 Q C 0.775 176.793 176.000 0.030 0.000 0.896 292 Q CA 0.319 56.139 55.803 0.029 0.000 0.942 292 Q CB 1.206 29.959 28.738 0.026 0.000 1.083 292 Q HN 0.309 nan 8.270 nan 0.000 0.510 293 G N 1.256 110.075 108.800 0.032 0.000 2.198 293 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.260 293 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.260 293 G C -0.098 174.821 174.900 0.031 0.000 1.025 293 G CA 0.234 45.352 45.100 0.030 0.000 0.769 293 G HN 0.227 nan 8.290 nan 0.000 0.507 294 L N 0.000 121.245 121.223 0.037 0.000 2.949 294 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 294 L CA 0.000 54.862 54.840 0.037 0.000 0.813 294 L CB 0.000 42.084 42.059 0.041 0.000 0.961 294 L HN 0.000 nan 8.230 nan 0.000 0.502