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 2h4k_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 VVHCSAGIGR 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 0.000 176.665 176.600 0.109 0.000 1.382 2 E CA 0.000 56.450 56.400 0.083 0.000 0.976 2 E CB 0.000 29.749 29.700 0.082 0.000 0.812 3 M N -0.150 119.546 119.600 0.161 0.000 3.432 3 M HA -0.490 3.991 4.480 0.001 0.000 0.139 3 M C 1.452 177.943 176.300 0.318 0.000 0.691 3 M CA 2.659 58.089 55.300 0.216 0.000 0.639 3 M CB -0.926 31.725 32.600 0.086 0.000 1.882 3 M HN 0.212 nan 8.290 nan 0.000 0.254 4 E N -0.085 120.236 120.200 0.201 0.000 2.140 4 E HA -0.058 4.293 4.350 0.001 0.000 0.191 4 E C 1.517 178.252 176.600 0.225 0.000 0.973 4 E CA 1.090 57.609 56.400 0.198 0.000 0.829 4 E CB 0.110 29.868 29.700 0.095 0.000 0.781 4 E HN 0.623 nan 8.360 nan 0.000 0.466 5 K N 0.602 121.099 120.400 0.160 0.000 2.057 5 K HA -0.142 4.179 4.320 0.001 0.000 0.206 5 K C 2.145 178.814 176.600 0.115 0.000 1.050 5 K CA 1.105 57.464 56.287 0.120 0.000 0.935 5 K CB -0.038 32.510 32.500 0.079 0.000 0.715 5 K HN 0.161 nan 8.250 nan 0.000 0.439 6 E N 0.446 120.736 120.200 0.149 0.000 2.051 6 E HA -0.197 4.154 4.350 0.001 0.000 0.192 6 E C 1.892 178.513 176.600 0.035 0.000 0.991 6 E CA 0.952 57.413 56.400 0.101 0.000 0.799 6 E CB -0.097 29.721 29.700 0.196 0.000 0.748 6 E HN 0.206 nan 8.360 nan 0.000 0.449 7 F N 1.954 121.933 119.950 0.048 0.000 2.091 7 F HA -0.205 4.323 4.527 0.001 0.000 0.299 7 F C 1.948 177.764 175.800 0.026 0.000 1.103 7 F CA 1.884 59.904 58.000 0.034 0.000 1.228 7 F CB 0.034 39.173 39.000 0.232 0.000 0.984 7 F HN 0.009 nan 8.300 nan 0.000 0.477 8 E N -0.546 119.758 120.200 0.174 0.000 2.285 8 E HA -0.203 4.148 4.350 0.001 0.000 0.194 8 E C 2.112 178.669 176.600 -0.073 0.000 0.997 8 E CA 0.655 57.093 56.400 0.064 0.000 0.845 8 E CB -0.289 29.524 29.700 0.188 0.000 0.782 8 E HN 0.598 nan 8.360 nan 0.000 0.491 9 Q N 1.024 120.767 119.800 -0.095 0.000 2.119 9 Q HA -0.155 4.185 4.340 0.001 0.000 0.201 9 Q C 2.003 177.839 176.000 -0.274 0.000 0.972 9 Q CA 1.094 56.810 55.803 -0.144 0.000 0.847 9 Q CB 0.086 28.758 28.738 -0.109 0.000 0.903 9 Q HN 0.325 nan 8.270 nan 0.000 0.433 10 I N 0.726 121.015 120.570 -0.468 0.000 2.406 10 I HA -0.170 4.001 4.170 0.001 0.000 0.249 10 I C 1.710 177.421 176.117 -0.677 0.000 1.122 10 I CA 0.760 61.587 61.300 -0.789 0.000 1.431 10 I CB -0.157 36.906 38.000 -1.562 0.000 1.087 10 I HN 0.101 nan 8.210 nan 0.000 0.424 11 D N 1.130 121.252 120.400 -0.465 0.000 2.117 11 D HA -0.189 4.452 4.640 0.001 0.000 0.197 11 D C 2.131 178.356 176.300 -0.126 0.000 0.987 11 D CA 1.195 55.084 54.000 -0.185 0.000 0.829 11 D CB -0.019 40.664 40.800 -0.196 0.000 0.961 11 D HN 0.112 nan 8.370 nan 0.000 0.460 12 K N 0.102 120.422 120.400 -0.134 0.000 2.009 12 K HA -0.133 4.187 4.320 0.001 0.000 0.210 12 K C 1.983 178.531 176.600 -0.086 0.000 1.049 12 K CA 1.788 58.025 56.287 -0.083 0.000 0.929 12 K CB 0.000 32.456 32.500 -0.074 0.000 0.714 12 K HN 0.153 nan 8.250 nan 0.000 0.440 13 S N -0.822 114.801 115.700 -0.127 0.000 2.489 13 S HA 0.079 4.550 4.470 0.001 0.000 0.228 13 S C 1.095 175.633 174.600 -0.104 0.000 0.995 13 S CA 0.378 58.510 58.200 -0.114 0.000 0.934 13 S CB 0.034 63.152 63.200 -0.136 0.000 0.771 13 S HN 0.500 nan 8.310 nan 0.000 0.522 14 G N 1.968 110.695 108.800 -0.122 0.000 2.359 14 G HA2 -0.228 3.733 3.960 0.001 0.000 0.298 14 G HA3 -0.228 3.733 3.960 0.001 0.000 0.298 14 G C 0.242 175.091 174.900 -0.086 0.000 1.030 14 G CA 0.329 45.392 45.100 -0.060 0.000 1.149 14 G HN 1.212 nan 8.290 nan 0.000 0.512 15 S N -2.105 113.460 115.700 -0.226 0.000 2.651 15 S HA 0.254 4.725 4.470 0.001 0.000 0.246 15 S C 1.273 175.748 174.600 -0.207 0.000 1.039 15 S CA 0.193 58.274 58.200 -0.197 0.000 1.013 15 S CB -0.146 62.920 63.200 -0.223 0.000 0.861 15 S HN 0.543 nan 8.310 nan 0.000 0.485 16 W N 1.821 123.072 121.300 -0.081 0.000 2.358 16 W HA -0.001 4.660 4.660 0.001 0.000 0.303 16 W C 2.667 179.200 176.519 0.023 0.000 1.208 16 W CA 1.004 58.312 57.345 -0.062 0.000 1.274 16 W CB -0.263 29.138 29.460 -0.098 0.000 1.138 16 W HN 0.532 nan 8.180 nan 0.000 0.515 17 A N 0.329 123.293 122.820 0.241 0.000 1.902 17 A HA -0.121 4.200 4.320 0.001 0.000 0.217 17 A C 2.029 179.720 177.584 0.178 0.000 1.181 17 A CA 2.357 54.518 52.037 0.207 0.000 0.623 17 A CB -1.245 17.834 19.000 0.131 0.000 0.818 17 A HN 0.213 nan 8.150 nan 0.000 0.443 18 A N -0.296 122.576 122.820 0.087 0.000 1.929 18 A HA 0.029 4.350 4.320 0.001 0.000 0.216 18 A C 2.008 179.613 177.584 0.036 0.000 1.176 18 A CA 1.384 53.441 52.037 0.034 0.000 0.628 18 A CB -0.412 18.576 19.000 -0.020 0.000 0.816 18 A HN 0.392 nan 8.150 nan 0.000 0.444 19 I N -1.373 119.217 120.570 0.034 0.000 2.179 19 I HA -0.224 3.947 4.170 0.001 0.000 0.242 19 I C 2.408 178.626 176.117 0.169 0.000 1.088 19 I CA 1.615 62.944 61.300 0.048 0.000 1.357 19 I CB -1.434 36.532 38.000 -0.056 0.000 1.051 19 I HN 0.558 nan 8.210 nan 0.000 0.409 20 Y N 2.165 122.547 120.300 0.137 0.000 2.181 20 Y HA -0.239 4.311 4.550 0.001 0.000 0.288 20 Y C 2.687 178.656 175.900 0.116 0.000 1.146 20 Y CA 1.630 59.825 58.100 0.157 0.000 1.164 20 Y CB -0.269 38.296 38.460 0.175 0.000 0.982 20 Y HN 0.170 nan 8.280 nan 0.000 0.515 21 Q N 0.347 120.154 119.800 0.011 0.000 2.170 21 Q HA -0.171 4.170 4.340 0.001 0.000 0.203 21 Q C 1.760 177.729 176.000 -0.053 0.000 0.976 21 Q CA 1.633 57.392 55.803 -0.072 0.000 0.858 21 Q CB -0.464 28.285 28.738 0.019 0.000 0.907 21 Q HN 0.579 nan 8.270 nan 0.000 0.433 22 D N 0.340 120.732 120.400 -0.014 0.000 2.117 22 D HA -0.099 4.542 4.640 0.001 0.000 0.197 22 D C 2.036 178.360 176.300 0.040 0.000 0.987 22 D CA 0.703 54.713 54.000 0.018 0.000 0.829 22 D CB -0.199 40.606 40.800 0.009 0.000 0.961 22 D HN 0.243 nan 8.370 nan 0.000 0.460 23 I N 0.711 121.278 120.570 -0.006 0.000 2.163 23 I HA -0.255 3.916 4.170 0.001 0.000 0.243 23 I C 2.536 178.612 176.117 -0.069 0.000 1.085 23 I CA 1.071 62.362 61.300 -0.015 0.000 1.347 23 I CB -0.103 37.906 38.000 0.014 0.000 1.044 23 I HN -0.088 nan 8.210 nan 0.000 0.408 24 R N -0.601 119.786 120.500 -0.188 0.000 2.105 24 R HA -0.224 4.116 4.340 0.001 0.000 0.239 24 R C 2.415 178.691 176.300 -0.040 0.000 1.135 24 R CA 1.484 57.488 56.100 -0.160 0.000 0.967 24 R CB -0.640 29.513 30.300 -0.246 0.000 0.861 24 R HN 0.541 nan 8.270 nan 0.000 0.442 25 H N 1.037 120.054 119.070 -0.089 0.000 2.326 25 H HA -0.074 4.483 4.556 0.001 0.000 0.301 25 H C 1.413 176.711 175.328 -0.050 0.000 1.081 25 H CA 1.537 57.550 56.048 -0.058 0.000 1.334 25 H CB 0.287 30.020 29.762 -0.047 0.000 1.385 25 H HN 0.276 nan 8.280 nan 0.000 0.504 26 E N 0.681 120.871 120.200 -0.016 0.000 2.268 26 E HA 0.032 4.383 4.350 0.001 0.000 0.195 26 E C 0.869 177.418 176.600 -0.084 0.000 0.995 26 E CA 0.144 56.509 56.400 -0.059 0.000 0.836 26 E CB 0.070 29.781 29.700 0.020 0.000 0.763 26 E HN 0.389 nan 8.360 nan 0.000 0.491 27 A N 1.539 124.322 122.820 -0.062 0.000 2.555 27 A HA 0.038 4.358 4.320 0.001 0.000 0.233 27 A C 0.448 177.978 177.584 -0.091 0.000 1.060 27 A CA 0.003 52.021 52.037 -0.032 0.000 0.759 27 A CB 0.312 19.318 19.000 0.009 0.000 0.995 27 A HN 0.044 nan 8.150 nan 0.000 0.506 28 S N 0.447 116.096 115.700 -0.084 0.000 2.573 28 S HA 0.279 4.750 4.470 0.001 0.000 0.277 28 S C -0.073 174.319 174.600 -0.347 0.000 1.346 28 S CA 0.269 58.290 58.200 -0.299 0.000 1.034 28 S CB 0.448 63.511 63.200 -0.228 0.000 0.879 28 S HN 0.746 nan 8.310 nan 0.000 0.528 29 D N 0.842 120.824 120.400 -0.697 0.000 2.386 29 D HA 0.446 5.087 4.640 0.001 0.000 0.247 29 D C -1.474 174.369 176.300 -0.762 0.000 1.336 29 D CA -0.352 53.355 54.000 -0.490 0.000 0.976 29 D CB 0.171 40.822 40.800 -0.249 0.000 1.257 29 D HN 0.181 nan 8.370 nan 0.000 0.570 30 F N 2.796 122.369 119.950 -0.628 0.000 2.523 30 F HA 0.591 5.119 4.527 0.001 0.000 0.329 30 F C -1.539 174.190 175.800 -0.119 0.000 1.061 30 F CA -1.955 55.748 58.000 -0.495 0.000 0.967 30 F CB 1.112 39.658 39.000 -0.756 0.000 1.218 30 F HN 0.102 nan 8.300 nan 0.000 0.480 31 P HA 0.066 nan 4.420 nan 0.000 0.269 31 P C -0.763 176.711 177.300 0.291 0.000 1.209 31 P CA -0.144 63.074 63.100 0.196 0.000 0.776 31 P CB 0.652 32.433 31.700 0.135 0.000 0.876 32 C N 3.269 122.711 119.300 0.237 0.000 2.987 32 C HA 0.291 4.751 4.460 0.001 0.000 0.262 32 C C 1.943 176.995 174.990 0.103 0.000 1.531 32 C CA -0.456 58.688 59.018 0.208 0.000 1.571 32 C CB -1.090 26.773 27.740 0.204 0.000 2.381 32 C HN 0.627 nan 8.230 nan 0.000 0.519 33 R N 0.305 120.857 120.500 0.086 0.000 2.073 33 R HA -0.045 4.295 4.340 0.001 0.000 0.229 33 R C 1.927 178.216 176.300 -0.018 0.000 1.120 33 R CA 1.167 57.288 56.100 0.034 0.000 0.967 33 R CB -0.155 30.169 30.300 0.040 0.000 0.862 33 R HN 0.469 nan 8.270 nan 0.000 0.436 34 V N 1.424 121.330 119.914 -0.015 0.000 2.343 34 V HA -0.240 3.881 4.120 0.001 0.000 0.247 34 V C 2.513 178.408 176.094 -0.331 0.000 1.051 34 V CA 1.999 64.241 62.300 -0.096 0.000 1.036 34 V CB -0.772 31.056 31.823 0.009 0.000 0.654 34 V HN 0.373 nan 8.190 nan 0.000 0.451 35 A N -0.858 121.787 122.820 -0.292 0.000 2.019 35 A HA -0.174 4.147 4.320 0.001 0.000 0.219 35 A C 2.138 179.538 177.584 -0.307 0.000 1.164 35 A CA 1.463 53.213 52.037 -0.478 0.000 0.644 35 A CB -0.278 18.716 19.000 -0.009 0.000 0.805 35 A HN 0.409 nan 8.150 nan 0.000 0.449 36 K N -0.434 119.871 120.400 -0.158 0.000 2.404 36 K HA 0.272 4.592 4.320 0.001 0.000 0.194 36 K C 0.020 176.565 176.600 -0.092 0.000 1.023 36 K CA -0.111 56.124 56.287 -0.086 0.000 1.094 36 K CB -0.130 32.355 32.500 -0.024 0.000 0.841 36 K HN 0.459 nan 8.250 nan 0.000 0.523 37 L N 2.341 123.482 121.223 -0.137 0.000 2.499 37 L HA -0.003 4.338 4.340 0.001 0.000 0.273 37 L C -1.210 175.605 176.870 -0.092 0.000 1.195 37 L CA -1.117 53.661 54.840 -0.104 0.000 0.882 37 L CB 0.162 42.150 42.059 -0.118 0.000 1.133 37 L HN -0.133 nan 8.230 nan 0.000 0.483 38 P HA -0.243 nan 4.420 nan 0.000 0.218 38 P C 1.113 178.392 177.300 -0.035 0.000 1.154 38 P CA 1.535 64.614 63.100 -0.035 0.000 0.872 38 P CB 0.060 31.748 31.700 -0.021 0.000 0.790 39 K N -1.737 118.640 120.400 -0.039 0.000 2.515 39 K HA -0.016 4.304 4.320 0.001 0.000 0.196 39 K C 0.959 177.543 176.600 -0.027 0.000 1.038 39 K CA 1.137 57.409 56.287 -0.024 0.000 0.967 39 K CB -0.451 32.039 32.500 -0.016 0.000 0.780 39 K HN 0.069 nan 8.250 nan 0.000 0.483 40 N N 1.050 119.704 118.700 -0.077 0.000 2.205 40 N HA 0.009 4.750 4.740 0.001 0.000 0.201 40 N C 0.790 176.280 175.510 -0.034 0.000 1.128 40 N CA 0.140 53.134 53.050 -0.092 0.000 0.867 40 N CB 0.568 38.814 38.487 -0.401 0.000 0.996 40 N HN 0.293 nan 8.380 nan 0.000 0.503 41 K N 1.781 122.166 120.400 -0.026 0.000 2.103 41 K HA -0.128 4.193 4.320 0.001 0.000 0.207 41 K C 1.086 177.699 176.600 0.022 0.000 1.048 41 K CA 1.465 57.750 56.287 -0.004 0.000 0.930 41 K CB 0.103 32.599 32.500 -0.005 0.000 0.716 41 K HN 0.161 nan 8.250 nan 0.000 0.444 42 N N 0.336 119.055 118.700 0.032 0.000 2.461 42 N HA -0.087 4.653 4.740 0.001 0.000 0.188 42 N C 0.649 176.199 175.510 0.067 0.000 1.134 42 N CA 0.537 53.610 53.050 0.038 0.000 0.878 42 N CB 0.025 38.533 38.487 0.035 0.000 0.972 42 N HN 0.205 nan 8.380 nan 0.000 0.456 43 R N -0.784 119.784 120.500 0.113 0.000 2.362 43 R HA 0.233 4.574 4.340 0.001 0.000 0.227 43 R C -0.469 175.928 176.300 0.162 0.000 0.905 43 R CA -0.184 56.019 56.100 0.173 0.000 1.067 43 R CB 0.153 30.639 30.300 0.310 0.000 1.078 43 R HN 0.172 nan 8.270 nan 0.000 0.516 44 N N 1.014 119.784 118.700 0.117 0.000 2.372 44 N HA 0.124 4.865 4.740 0.001 0.000 0.291 44 N C 0.157 175.655 175.510 -0.020 0.000 1.024 44 N CA -0.211 52.889 53.050 0.084 0.000 0.873 44 N CB 2.283 40.838 38.487 0.113 0.000 1.206 44 N HN 0.023 nan 8.380 nan 0.000 0.486 45 R N 1.776 122.219 120.500 -0.094 0.000 2.100 45 R HA 0.044 4.385 4.340 0.001 0.000 0.220 45 R C -0.399 175.591 176.300 -0.517 0.000 1.091 45 R CA 1.151 57.051 56.100 -0.334 0.000 0.986 45 R CB 0.258 30.299 30.300 -0.432 0.000 0.888 45 R HN 0.492 nan 8.270 nan 0.000 0.444 46 Y N -0.436 119.881 120.300 0.029 0.000 2.391 46 Y HA 0.310 4.862 4.550 0.002 0.000 0.341 46 Y C 0.759 176.680 175.900 0.035 0.000 0.965 46 Y CA -1.094 57.025 58.100 0.032 0.000 1.067 46 Y CB 1.574 40.052 38.460 0.031 0.000 1.199 46 Y HN -0.163 nan 8.280 nan 0.000 0.450 47 R N 0.758 121.366 120.500 0.180 0.000 2.117 47 R HA -0.165 4.175 4.340 0.001 0.000 0.243 47 R C -0.173 176.193 176.300 0.110 0.000 1.143 47 R CA 2.274 58.442 56.100 0.113 0.000 0.968 47 R CB 0.116 30.470 30.300 0.089 0.000 0.863 47 R HN 0.739 nan 8.270 nan 0.000 0.444 48 D N -0.322 120.155 120.400 0.128 0.000 2.363 48 D HA 0.110 4.751 4.640 0.001 0.000 0.214 48 D C -0.670 175.678 176.300 0.080 0.000 1.093 48 D CA 0.159 54.213 54.000 0.091 0.000 0.837 48 D CB 1.049 41.893 40.800 0.074 0.000 0.948 48 D HN -0.029 nan 8.370 nan 0.000 0.507 49 V N 0.952 120.932 119.914 0.109 0.000 2.326 49 V HA 0.419 4.540 4.120 0.001 0.000 0.281 49 V C -0.063 176.077 176.094 0.077 0.000 1.015 49 V CA -0.471 61.873 62.300 0.074 0.000 0.823 49 V CB 1.502 33.372 31.823 0.079 0.000 1.009 49 V HN -0.123 nan 8.190 nan 0.000 0.436 50 S N 6.123 121.839 115.700 0.028 0.000 2.570 50 S HA 0.706 5.176 4.470 0.001 0.000 0.286 50 S C -2.909 171.657 174.600 -0.056 0.000 1.099 50 S CA -1.177 57.051 58.200 0.047 0.000 0.913 50 S CB 2.794 66.041 63.200 0.078 0.000 1.085 50 S HN 0.571 nan 8.310 nan 0.000 0.480 51 P HA 0.378 nan 4.420 nan 0.000 0.285 51 P C -0.905 176.400 177.300 0.008 0.000 1.259 51 P CA -0.526 62.518 63.100 -0.093 0.000 0.794 51 P CB 0.132 31.827 31.700 -0.008 0.000 0.940 52 F N 1.620 121.605 119.950 0.058 0.000 2.602 52 F HA -0.030 4.498 4.527 0.001 0.000 0.367 52 F C 1.897 177.698 175.800 0.002 0.000 1.126 52 F CA 0.427 58.462 58.000 0.058 0.000 1.321 52 F CB -0.550 38.470 39.000 0.032 0.000 1.094 52 F HN 0.336 nan 8.300 nan 0.000 0.594 53 D N 0.668 121.229 120.400 0.270 0.000 2.149 53 D HA -0.243 4.398 4.640 0.001 0.000 0.198 53 D C 2.019 178.391 176.300 0.120 0.000 0.990 53 D CA 2.296 56.397 54.000 0.167 0.000 0.839 53 D CB -0.468 40.420 40.800 0.148 0.000 0.948 53 D HN 0.829 nan 8.370 nan 0.000 0.460 54 H N 0.159 119.271 119.070 0.070 0.000 2.423 54 H HA 0.031 4.588 4.556 0.001 0.000 0.297 54 H C 1.586 176.945 175.328 0.051 0.000 1.075 54 H CA 1.843 57.884 56.048 -0.012 0.000 1.342 54 H CB -0.210 29.434 29.762 -0.195 0.000 1.395 54 H HN 0.063 nan 8.280 nan 0.000 0.530 55 S N 0.548 116.004 115.700 -0.406 0.000 2.578 55 S HA 0.135 4.605 4.470 0.001 0.000 0.231 55 S C 0.787 175.360 174.600 -0.046 0.000 0.994 55 S CA -0.775 57.319 58.200 -0.177 0.000 0.956 55 S CB -0.107 62.977 63.200 -0.193 0.000 0.870 55 S HN 0.630 nan 8.310 nan 0.000 0.494 56 R N 1.121 121.607 120.500 -0.024 0.000 2.641 56 R HA 0.358 4.699 4.340 0.001 0.000 0.269 56 R C -0.348 175.942 176.300 -0.017 0.000 1.074 56 R CA -0.612 55.482 56.100 -0.009 0.000 1.133 56 R CB 0.209 30.536 30.300 0.046 0.000 1.029 56 R HN 0.107 nan 8.270 nan 0.000 0.488 57 I N 2.557 123.091 120.570 -0.060 0.000 2.416 57 I HA 0.130 4.301 4.170 0.001 0.000 0.288 57 I C 0.338 176.415 176.117 -0.067 0.000 1.051 57 I CA -0.235 61.023 61.300 -0.071 0.000 1.375 57 I CB 0.949 38.874 38.000 -0.125 0.000 1.407 57 I HN 0.629 nan 8.210 nan 0.000 0.516 58 K N 6.697 127.091 120.400 -0.009 0.000 2.183 58 K HA 0.530 4.851 4.320 0.001 0.000 0.274 58 K C -0.534 176.075 176.600 0.015 0.000 1.009 58 K CA -0.688 55.614 56.287 0.024 0.000 0.888 58 K CB 1.646 34.197 32.500 0.085 0.000 1.078 58 K HN 0.403 nan 8.250 nan 0.000 0.459 59 L N 3.023 124.232 121.223 -0.023 0.000 2.417 59 L HA 0.135 4.476 4.340 0.001 0.000 0.268 59 L C 0.571 177.513 176.870 0.120 0.000 1.158 59 L CA -0.271 54.541 54.840 -0.046 0.000 0.819 59 L CB 0.243 42.253 42.059 -0.081 0.000 1.112 59 L HN 0.615 nan 8.230 nan 0.000 0.458 60 H N 2.089 121.167 119.070 0.013 0.000 2.768 60 H HA 0.128 4.684 4.556 0.001 0.000 0.219 60 H C -0.501 174.843 175.328 0.026 0.000 1.898 60 H CA -0.552 55.511 56.048 0.026 0.000 1.313 60 H CB -0.026 29.763 29.762 0.045 0.000 1.701 60 H HN 0.535 nan 8.280 nan 0.000 0.534 61 Q N -0.616 119.258 119.800 0.124 0.000 2.484 61 Q HA 0.318 4.659 4.340 0.001 0.000 0.285 61 Q C -0.006 176.027 176.000 0.056 0.000 1.097 61 Q CA -0.963 54.887 55.803 0.078 0.000 0.802 61 Q CB 1.729 30.503 28.738 0.059 0.000 1.444 61 Q HN 0.222 nan 8.270 nan 0.000 0.429 62 E N 0.068 120.294 120.200 0.043 0.000 2.371 62 E HA -0.121 4.230 4.350 0.001 0.000 0.194 62 E C 0.349 176.967 176.600 0.029 0.000 1.012 62 E CA 0.846 57.265 56.400 0.032 0.000 0.860 62 E CB 0.357 30.073 29.700 0.027 0.000 0.811 62 E HN 0.704 nan 8.360 nan 0.000 0.502 63 D N 0.276 120.694 120.400 0.030 0.000 2.165 63 D HA -0.080 4.561 4.640 0.001 0.000 0.213 63 D C 0.209 176.521 176.300 0.021 0.000 0.983 63 D CA 0.730 54.746 54.000 0.027 0.000 0.881 63 D CB 0.367 41.187 40.800 0.034 0.000 1.028 63 D HN -0.103 nan 8.370 nan 0.000 0.457 64 N N -0.324 118.382 118.700 0.010 0.000 2.558 64 N HA 0.111 4.852 4.740 0.001 0.000 0.285 64 N C -1.263 174.234 175.510 -0.023 0.000 1.112 64 N CA -0.401 52.650 53.050 0.002 0.000 0.857 64 N CB 1.485 39.971 38.487 -0.001 0.000 1.376 64 N HN 0.104 nan 8.380 nan 0.000 0.526 65 D N 1.878 122.289 120.400 0.019 0.000 2.336 65 D HA -0.067 4.574 4.640 0.001 0.000 0.229 65 D C -0.082 176.223 176.300 0.009 0.000 1.061 65 D CA 0.032 54.040 54.000 0.013 0.000 0.875 65 D CB -0.511 40.319 40.800 0.051 0.000 0.904 65 D HN 0.414 nan 8.370 nan 0.000 0.525 66 Y N 0.844 121.076 120.300 -0.113 0.000 2.316 66 Y HA 0.457 5.007 4.550 0.001 0.000 0.331 66 Y C -0.612 175.202 175.900 -0.144 0.000 1.083 66 Y CA -0.991 57.048 58.100 -0.101 0.000 1.206 66 Y CB 0.518 38.936 38.460 -0.069 0.000 1.195 66 Y HN -0.006 nan 8.280 nan 0.000 0.497 67 I N 6.081 126.071 120.570 -0.967 0.000 2.686 67 I HA 0.281 4.451 4.170 0.001 0.000 0.295 67 I C -1.002 174.475 176.117 -1.067 0.000 1.114 67 I CA -0.922 59.862 61.300 -0.861 0.000 1.038 67 I CB 1.577 39.343 38.000 -0.390 0.000 1.238 67 I HN 0.632 nan 8.210 nan 0.000 0.420 68 N N 6.269 124.552 118.700 -0.696 0.000 2.605 68 N HA 0.385 5.126 4.740 0.001 0.000 0.282 68 N C -1.207 174.177 175.510 -0.210 0.000 1.206 68 N CA 0.287 53.142 53.050 -0.325 0.000 1.074 68 N CB 0.012 38.456 38.487 -0.071 0.000 1.434 68 N HN 0.643 nan 8.380 nan 0.000 0.506 69 A N 1.445 124.136 122.820 -0.214 0.000 2.517 69 A HA 0.587 4.908 4.320 0.001 0.000 0.297 69 A C -0.912 176.605 177.584 -0.111 0.000 1.050 69 A CA -0.665 51.283 52.037 -0.149 0.000 0.694 69 A CB 1.145 20.037 19.000 -0.180 0.000 1.277 69 A HN 0.308 nan 8.150 nan 0.000 0.400 70 S N 0.858 116.514 115.700 -0.074 0.000 2.482 70 S HA 0.577 5.047 4.470 0.001 0.000 0.303 70 S C -0.706 173.884 174.600 -0.018 0.000 1.091 70 S CA -0.475 57.699 58.200 -0.043 0.000 1.057 70 S CB 1.422 64.599 63.200 -0.039 0.000 1.031 70 S HN 0.964 nan 8.310 nan 0.000 0.485 71 L N 4.628 125.846 121.223 -0.009 0.000 2.278 71 L HA 0.441 4.781 4.340 0.001 0.000 0.287 71 L C -1.027 175.809 176.870 -0.057 0.000 1.072 71 L CA -0.125 54.700 54.840 -0.025 0.000 0.819 71 L CB 0.031 42.071 42.059 -0.033 0.000 1.176 71 L HN 0.468 nan 8.230 nan 0.000 0.435 72 I N 5.754 126.274 120.570 -0.083 0.000 2.282 72 I HA 0.231 4.402 4.170 0.001 0.000 0.290 72 I C 0.298 176.151 176.117 -0.439 0.000 1.090 72 I CA -0.090 61.060 61.300 -0.251 0.000 1.231 72 I CB 0.102 38.132 38.000 0.050 0.000 1.434 72 I HN 0.623 nan 8.210 nan 0.000 0.487 73 K N 7.148 126.973 120.400 -0.958 0.000 2.257 73 K HA 0.336 4.657 4.320 0.001 0.000 0.270 73 K C -0.496 175.818 176.600 -0.477 0.000 1.098 73 K CA -0.619 55.333 56.287 -0.558 0.000 0.943 73 K CB 0.547 32.841 32.500 -0.342 0.000 1.316 73 K HN 0.331 nan 8.250 nan 0.000 0.447 74 M N 3.797 123.265 119.600 -0.220 0.000 2.383 74 M HA 0.042 4.523 4.480 0.001 0.000 0.337 74 M C 1.019 177.307 176.300 -0.019 0.000 1.422 74 M CA 0.330 55.599 55.300 -0.051 0.000 1.333 74 M CB 0.451 33.081 32.600 0.051 0.000 1.488 74 M HN 0.666 nan 8.290 nan 0.000 0.454 75 E N 2.588 122.804 120.200 0.026 0.000 2.038 75 E HA -0.229 4.121 4.350 0.001 0.000 0.195 75 E C 1.479 178.095 176.600 0.028 0.000 1.000 75 E CA 1.669 58.089 56.400 0.033 0.000 0.803 75 E CB 0.265 30.008 29.700 0.071 0.000 0.750 75 E HN 0.772 nan 8.360 nan 0.000 0.448 76 E N -0.350 119.878 120.200 0.046 0.000 2.072 76 E HA -0.179 4.171 4.350 0.001 0.000 0.191 76 E C 1.868 178.483 176.600 0.025 0.000 0.985 76 E CA 0.940 57.362 56.400 0.037 0.000 0.801 76 E CB -0.107 29.622 29.700 0.049 0.000 0.750 76 E HN 0.298 nan 8.360 nan 0.000 0.452 77 A N 0.288 123.125 122.820 0.028 0.000 2.014 77 A HA -0.141 4.180 4.320 0.001 0.000 0.218 77 A C 0.967 178.544 177.584 -0.012 0.000 1.163 77 A CA 1.144 53.191 52.037 0.018 0.000 0.652 77 A CB -0.191 18.834 19.000 0.042 0.000 0.808 77 A HN 0.448 nan 8.150 nan 0.000 0.449 78 Q N -2.022 117.764 119.800 -0.025 0.000 2.487 78 Q HA -0.206 4.135 4.340 0.001 0.000 0.279 78 Q C 0.026 175.971 176.000 -0.092 0.000 1.228 78 Q CA 1.088 56.861 55.803 -0.050 0.000 0.873 78 Q CB -1.363 27.352 28.738 -0.038 0.000 1.260 78 Q HN 0.762 nan 8.270 nan 0.000 0.471 79 R N -0.129 120.294 120.500 -0.129 0.000 2.686 79 R HA 0.633 4.974 4.340 0.001 0.000 0.283 79 R C -1.166 174.917 176.300 -0.361 0.000 0.978 79 R CA -0.335 55.611 56.100 -0.257 0.000 0.897 79 R CB 1.876 31.997 30.300 -0.299 0.000 1.192 79 R HN 0.033 nan 8.270 nan 0.000 0.457 80 S N 1.768 117.204 115.700 -0.439 0.000 2.607 80 S HA 0.637 5.108 4.470 0.001 0.000 0.303 80 S C -1.668 172.585 174.600 -0.578 0.000 1.086 80 S CA -0.457 57.506 58.200 -0.395 0.000 0.995 80 S CB 1.051 64.121 63.200 -0.217 0.000 1.084 80 S HN 0.437 nan 8.310 nan 0.000 0.507 81 Y N 0.134 120.398 120.300 -0.061 0.000 2.492 81 Y HA 0.544 5.094 4.550 0.001 0.000 0.346 81 Y C -0.474 175.399 175.900 -0.046 0.000 0.997 81 Y CA -0.850 57.237 58.100 -0.021 0.000 1.025 81 Y CB 0.957 39.434 38.460 0.028 0.000 1.263 81 Y HN 0.423 nan 8.280 nan 0.000 0.454 82 I N 4.226 124.860 120.570 0.106 0.000 2.307 82 I HA 0.245 4.416 4.170 0.001 0.000 0.289 82 I C -1.151 174.990 176.117 0.040 0.000 1.021 82 I CA -0.495 60.820 61.300 0.025 0.000 1.224 82 I CB 0.648 38.612 38.000 -0.059 0.000 1.376 82 I HN 0.315 nan 8.210 nan 0.000 0.470 83 L N 6.444 127.685 121.223 0.030 0.000 2.275 83 L HA 0.538 4.879 4.340 0.001 0.000 0.288 83 L C 0.257 177.119 176.870 -0.013 0.000 1.046 83 L CA 0.323 55.171 54.840 0.014 0.000 0.805 83 L CB 1.495 43.557 42.059 0.005 0.000 1.193 83 L HN 0.505 nan 8.230 nan 0.000 0.426 84 T N 1.933 116.492 114.554 0.007 0.000 2.883 84 T HA 0.456 4.807 4.350 0.001 0.000 0.296 84 T C -0.851 173.852 174.700 0.005 0.000 1.117 84 T CA -0.685 61.406 62.100 -0.016 0.000 1.006 84 T CB 1.350 70.198 68.868 -0.032 0.000 1.191 84 T HN 0.661 nan 8.240 nan 0.000 0.508 85 Q N 1.206 120.988 119.800 -0.030 0.000 2.382 85 Q HA 0.542 4.883 4.340 0.001 0.000 0.229 85 Q C 0.535 176.451 176.000 -0.140 0.000 1.006 85 Q CA -0.773 55.020 55.803 -0.016 0.000 0.916 85 Q CB 0.169 28.908 28.738 0.001 0.000 1.235 85 Q HN 0.748 nan 8.270 nan 0.000 0.512 86 G N 2.342 111.085 108.800 -0.096 0.000 2.299 86 G HA2 0.237 4.198 3.960 0.001 0.000 0.256 86 G HA3 0.237 4.198 3.960 0.001 0.000 0.256 86 G C -2.236 172.459 174.900 -0.342 0.000 1.259 86 G CA -0.898 44.036 45.100 -0.275 0.000 0.943 86 G HN 0.539 nan 8.290 nan 0.000 0.479 87 P HA 0.056 nan 4.420 nan 0.000 0.267 87 P C 0.194 177.357 177.300 -0.228 0.000 1.200 87 P CA 0.014 62.848 63.100 -0.445 0.000 0.772 87 P CB 1.043 32.300 31.700 -0.738 0.000 0.855 88 L N 4.624 125.758 121.223 -0.148 0.000 2.431 88 L HA 0.284 4.624 4.340 0.001 0.000 0.260 88 L C -1.083 175.751 176.870 -0.061 0.000 1.098 88 L CA -2.041 52.746 54.840 -0.088 0.000 0.800 88 L CB 0.280 42.300 42.059 -0.066 0.000 1.210 88 L HN 0.210 nan 8.230 nan 0.000 0.465 89 P HA -0.137 nan 4.420 nan 0.000 0.219 89 P C 0.493 177.785 177.300 -0.014 0.000 1.146 89 P CA 1.164 64.258 63.100 -0.010 0.000 0.808 89 P CB -0.005 31.690 31.700 -0.008 0.000 0.779 90 N N -1.895 116.786 118.700 -0.031 0.000 2.280 90 N HA -0.001 4.740 4.740 0.001 0.000 0.192 90 N C 0.759 176.173 175.510 -0.160 0.000 1.109 90 N CA 0.925 53.946 53.050 -0.048 0.000 0.855 90 N CB -0.831 37.656 38.487 0.001 0.000 0.974 90 N HN 0.162 nan 8.380 nan 0.000 0.482 91 T N -4.040 110.419 114.554 -0.159 0.000 3.132 91 T HA 0.232 4.583 4.350 0.001 0.000 0.274 91 T C 1.449 176.000 174.700 -0.249 0.000 1.011 91 T CA -0.268 61.685 62.100 -0.245 0.000 0.899 91 T CB -0.942 67.943 68.868 0.029 0.000 1.089 91 T HN 0.101 nan 8.240 nan 0.000 0.543 92 C N 1.544 120.727 119.300 -0.194 0.000 2.425 92 C HA 0.160 4.621 4.460 0.001 0.000 0.277 92 C C 3.064 177.841 174.990 -0.356 0.000 1.280 92 C CA 0.895 59.802 59.018 -0.185 0.000 1.744 92 C CB -1.354 26.435 27.740 0.081 0.000 1.989 92 C HN 0.770 nan 8.230 nan 0.000 0.491 93 G N -0.154 108.454 108.800 -0.321 0.000 2.440 93 G HA2 -0.226 3.735 3.960 0.001 0.000 0.218 93 G HA3 -0.226 3.735 3.960 0.001 0.000 0.218 93 G C 1.096 175.909 174.900 -0.144 0.000 1.154 93 G CA 1.060 45.997 45.100 -0.272 0.000 0.767 93 G HN 0.753 nan 8.290 nan 0.000 0.552 94 H N -1.265 117.761 119.070 -0.073 0.000 2.387 94 H HA -0.014 4.542 4.556 0.000 0.000 0.299 94 H C 2.206 177.443 175.328 -0.151 0.000 1.090 94 H CA 0.966 56.960 56.048 -0.089 0.000 1.332 94 H CB -0.160 29.549 29.762 -0.088 0.000 1.386 94 H HN 0.366 nan 8.280 nan 0.000 0.516 95 F N 0.475 120.258 119.950 -0.278 0.000 2.095 95 F HA -0.249 4.279 4.527 0.001 0.000 0.298 95 F C 1.539 177.036 175.800 -0.505 0.000 1.104 95 F CA 1.477 59.172 58.000 -0.508 0.000 1.232 95 F CB -0.373 38.138 39.000 -0.814 0.000 0.987 95 F HN 0.113 nan 8.300 nan 0.000 0.475 96 W N 0.665 121.887 121.300 -0.130 0.000 2.467 96 W HA -0.034 4.626 4.660 0.000 0.000 0.275 96 W C 2.523 178.997 176.519 -0.075 0.000 1.239 96 W CA 0.957 58.223 57.345 -0.131 0.000 1.266 96 W CB -0.470 28.891 29.460 -0.166 0.000 1.112 96 W HN 0.102 nan 8.180 nan 0.000 0.576 97 E N 0.881 121.132 120.200 0.084 0.000 2.038 97 E HA -0.309 4.042 4.350 0.001 0.000 0.195 97 E C 2.146 178.748 176.600 0.004 0.000 1.000 97 E CA 1.767 58.211 56.400 0.072 0.000 0.803 97 E CB -0.377 29.351 29.700 0.046 0.000 0.750 97 E HN 0.280 nan 8.360 nan 0.000 0.448 98 M N 0.398 119.913 119.600 -0.142 0.000 2.080 98 M HA -0.186 4.295 4.480 0.001 0.000 0.260 98 M C 2.117 178.285 176.300 -0.220 0.000 1.068 98 M CA 1.545 56.703 55.300 -0.236 0.000 1.109 98 M CB -0.032 32.364 32.600 -0.340 0.000 1.342 98 M HN 0.066 nan 8.290 nan 0.000 0.405 99 V N -0.069 119.688 119.914 -0.262 0.000 2.332 99 V HA -0.315 3.805 4.120 0.001 0.000 0.248 99 V C 2.131 178.240 176.094 0.025 0.000 1.055 99 V CA 2.206 64.413 62.300 -0.155 0.000 1.038 99 V CB -1.115 30.669 31.823 -0.064 0.000 0.651 99 V HN 0.766 nan 8.190 nan 0.000 0.450 100 W N 1.174 122.460 121.300 -0.023 0.000 2.378 100 W HA -0.158 4.504 4.660 0.003 0.000 0.313 100 W C 2.344 178.840 176.519 -0.038 0.000 1.197 100 W CA 2.061 59.410 57.345 0.007 0.000 1.304 100 W CB -0.159 29.323 29.460 0.037 0.000 1.148 100 W HN 0.347 nan 8.180 nan 0.000 0.494 101 E N -0.299 119.956 120.200 0.092 0.000 2.106 101 E HA -0.226 4.125 4.350 0.001 0.000 0.192 101 E C 1.917 178.452 176.600 -0.109 0.000 0.984 101 E CA 1.041 57.413 56.400 -0.047 0.000 0.806 101 E CB -0.236 29.239 29.700 -0.375 0.000 0.750 101 E HN 0.159 nan 8.360 nan 0.000 0.458 102 Q N 0.372 120.092 119.800 -0.134 0.000 2.365 102 Q HA 0.054 4.395 4.340 0.001 0.000 0.203 102 Q C -0.210 175.723 176.000 -0.110 0.000 0.929 102 Q CA 0.182 55.919 55.803 -0.110 0.000 0.948 102 Q CB 0.289 28.953 28.738 -0.123 0.000 1.043 102 Q HN 0.184 nan 8.270 nan 0.000 0.505 103 K N 0.693 120.997 120.400 -0.161 0.000 3.077 103 K HA -0.123 4.198 4.320 0.001 0.000 0.264 103 K C -0.642 175.898 176.600 -0.100 0.000 1.008 103 K CA 0.340 56.522 56.287 -0.174 0.000 0.740 103 K CB -1.671 30.751 32.500 -0.130 0.000 1.273 103 K HN 0.117 nan 8.250 nan 0.000 0.477 104 S N 0.011 115.652 115.700 -0.099 0.000 2.564 104 S HA 0.146 4.616 4.470 0.001 0.000 0.278 104 S C 1.321 175.878 174.600 -0.071 0.000 1.333 104 S CA -0.464 57.695 58.200 -0.068 0.000 1.048 104 S CB 1.771 64.928 63.200 -0.072 0.000 0.900 104 S HN 0.514 nan 8.310 nan 0.000 0.505 105 R N 2.006 122.439 120.500 -0.111 0.000 2.195 105 R HA 0.235 4.575 4.340 0.001 0.000 0.197 105 R C 0.760 177.055 176.300 -0.008 0.000 0.990 105 R CA 0.429 56.429 56.100 -0.167 0.000 1.048 105 R CB -0.038 29.934 30.300 -0.548 0.000 0.997 105 R HN 0.664 nan 8.270 nan 0.000 0.502 106 G N 0.387 109.221 108.800 0.057 0.000 2.448 106 G HA2 0.546 4.507 3.960 0.001 0.000 0.324 106 G HA3 0.546 4.507 3.960 0.001 0.000 0.324 106 G C -1.590 173.435 174.900 0.209 0.000 1.203 106 G CA -0.478 44.745 45.100 0.206 0.000 0.954 106 G HN 0.021 nan 8.290 nan 0.000 0.480 107 V N 1.699 121.787 119.914 0.291 0.000 2.483 107 V HA 0.405 4.525 4.120 0.001 0.000 0.297 107 V C -0.365 175.859 176.094 0.217 0.000 1.027 107 V CA -0.664 61.813 62.300 0.294 0.000 0.855 107 V CB 1.736 33.867 31.823 0.513 0.000 0.995 107 V HN 0.550 nan 8.190 nan 0.000 0.424 108 V N 6.263 126.233 119.914 0.093 0.000 2.370 108 V HA 0.499 4.619 4.120 0.001 0.000 0.283 108 V C -0.070 175.882 176.094 -0.236 0.000 1.023 108 V CA -0.333 61.933 62.300 -0.057 0.000 0.857 108 V CB 1.501 33.146 31.823 -0.297 0.000 0.985 108 V HN 0.907 nan 8.190 nan 0.000 0.443 109 M N 5.909 125.318 119.600 -0.317 0.000 2.167 109 M HA 0.515 4.996 4.480 0.001 0.000 0.333 109 M C -0.567 175.549 176.300 -0.308 0.000 1.030 109 M CA -0.396 54.540 55.300 -0.606 0.000 0.963 109 M CB 1.247 33.468 32.600 -0.632 0.000 1.589 109 M HN 0.573 nan 8.290 nan 0.000 0.431 110 L N 4.493 125.484 121.223 -0.387 0.000 2.808 110 L HA 0.289 4.630 4.340 0.001 0.000 0.246 110 L C 0.236 176.993 176.870 -0.189 0.000 1.153 110 L CA -0.370 54.301 54.840 -0.281 0.000 0.956 110 L CB -0.486 41.238 42.059 -0.558 0.000 1.270 110 L HN 0.708 nan 8.230 nan 0.000 0.528 111 N N -0.268 118.381 118.700 -0.085 0.000 2.469 111 N HA 0.410 5.151 4.740 0.001 0.000 0.286 111 N C -0.735 174.926 175.510 0.251 0.000 1.275 111 N CA -0.817 52.252 53.050 0.032 0.000 0.790 111 N CB 1.618 40.099 38.487 -0.010 0.000 1.446 111 N HN -0.074 nan 8.380 nan 0.000 0.501 112 R N -0.075 120.567 120.500 0.236 0.000 2.536 112 R HA 0.350 4.691 4.340 0.001 0.000 0.279 112 R C 1.270 177.723 176.300 0.255 0.000 1.001 112 R CA -0.799 55.486 56.100 0.308 0.000 1.027 112 R CB 1.521 31.947 30.300 0.209 0.000 1.096 112 R HN 0.341 nan 8.270 nan 0.000 0.502 113 V N 1.795 121.882 119.914 0.287 0.000 2.332 113 V HA -0.200 3.921 4.120 0.001 0.000 0.248 113 V C 1.094 177.269 176.094 0.135 0.000 1.055 113 V CA 1.662 64.086 62.300 0.206 0.000 1.038 113 V CB -0.220 31.703 31.823 0.166 0.000 0.651 113 V HN 0.648 nan 8.190 nan 0.000 0.450 114 M N 0.349 120.023 119.600 0.122 0.000 2.167 114 M HA 0.412 4.893 4.480 0.001 0.000 0.333 114 M C -1.004 175.355 176.300 0.099 0.000 1.030 114 M CA -0.073 55.283 55.300 0.093 0.000 0.963 114 M CB 1.255 33.897 32.600 0.071 0.000 1.589 114 M HN 0.191 nan 8.290 nan 0.000 0.431 115 E N 4.300 124.556 120.200 0.094 0.000 2.234 115 E HA 0.333 4.684 4.350 0.001 0.000 0.266 115 E C -1.000 175.652 176.600 0.086 0.000 0.877 115 E CA -0.870 55.586 56.400 0.092 0.000 0.758 115 E CB 1.715 31.472 29.700 0.096 0.000 1.170 115 E HN 0.652 nan 8.360 nan 0.000 0.415 116 K N 1.303 121.749 120.400 0.077 0.000 3.156 116 K HA -0.296 4.024 4.320 0.001 0.000 0.266 116 K C 0.663 177.300 176.600 0.062 0.000 0.966 116 K CA 0.600 56.928 56.287 0.069 0.000 0.719 116 K CB -1.633 30.913 32.500 0.078 0.000 1.333 116 K HN 1.110 nan 8.250 nan 0.000 0.468 117 G N -0.612 108.222 108.800 0.056 0.000 2.205 117 G HA2 -0.378 3.583 3.960 0.001 0.000 0.261 117 G HA3 -0.378 3.583 3.960 0.001 0.000 0.261 117 G C 0.004 174.933 174.900 0.048 0.000 0.980 117 G CA 0.568 45.696 45.100 0.047 0.000 0.632 117 G HN 1.082 nan 8.290 nan 0.000 0.533 118 S N -0.688 115.048 115.700 0.060 0.000 2.568 118 S HA 0.785 5.256 4.470 0.001 0.000 0.293 118 S C -0.357 174.281 174.600 0.064 0.000 1.089 118 S CA -0.952 57.284 58.200 0.060 0.000 0.945 118 S CB 2.195 65.440 63.200 0.074 0.000 1.077 118 S HN 0.675 nan 8.310 nan 0.000 0.485 119 L N 3.257 124.510 121.223 0.049 0.000 2.302 119 L HA 0.401 4.742 4.340 0.001 0.000 0.285 119 L C 1.003 177.902 176.870 0.049 0.000 1.090 119 L CA -0.549 54.319 54.840 0.047 0.000 0.866 119 L CB 0.601 42.676 42.059 0.025 0.000 1.244 119 L HN 0.717 nan 8.230 nan 0.000 0.435 120 K N 1.097 121.546 120.400 0.080 0.000 2.459 120 K HA 0.138 4.459 4.320 0.001 0.000 0.193 120 K C -0.002 176.645 176.600 0.079 0.000 1.030 120 K CA 0.241 56.586 56.287 0.096 0.000 1.026 120 K CB 0.198 32.773 32.500 0.125 0.000 0.809 120 K HN 0.520 nan 8.250 nan 0.000 0.504 121 C N 0.163 119.512 119.300 0.080 0.000 3.113 121 C HA 0.585 5.046 4.460 0.001 0.000 0.376 121 C C -0.585 174.458 174.990 0.089 0.000 1.077 121 C CA -1.135 57.938 59.018 0.093 0.000 1.253 121 C CB 0.757 28.628 27.740 0.218 0.000 1.637 121 C HN 0.469 nan 8.230 nan 0.000 0.535 122 A N 3.361 126.213 122.820 0.054 0.000 2.386 122 A HA 0.469 4.790 4.320 0.001 0.000 0.246 122 A C 0.170 177.807 177.584 0.090 0.000 1.089 122 A CA 0.171 52.239 52.037 0.051 0.000 0.790 122 A CB 0.166 19.183 19.000 0.027 0.000 1.042 122 A HN 0.973 nan 8.150 nan 0.000 0.497 123 Q N 0.780 120.556 119.800 -0.040 0.000 2.534 123 Q HA 0.276 4.617 4.340 0.001 0.000 0.223 123 Q C -0.204 175.691 176.000 -0.175 0.000 1.239 123 Q CA 0.364 56.002 55.803 -0.276 0.000 0.936 123 Q CB -0.512 28.029 28.738 -0.327 0.000 1.457 123 Q HN 0.711 nan 8.270 nan 0.000 0.547 124 Y N 1.144 121.422 120.300 -0.036 0.000 2.482 124 Y HA 0.331 4.881 4.550 0.001 0.000 0.270 124 Y C -0.421 175.815 175.900 0.561 0.000 1.152 124 Y CA -1.119 57.121 58.100 0.235 0.000 1.292 124 Y CB -0.235 38.250 38.460 0.042 0.000 1.070 124 Y HN 0.389 nan 8.280 nan 0.000 0.528 125 W N 0.846 122.074 121.300 -0.120 0.000 2.882 125 W HA 0.814 5.475 4.660 0.002 0.000 0.345 125 W C -3.191 173.269 176.519 -0.098 0.000 1.125 125 W CA -3.235 54.064 57.345 -0.077 0.000 1.167 125 W CB 0.769 30.032 29.460 -0.328 0.000 1.431 125 W HN -0.338 nan 8.180 nan 0.000 0.543 126 P HA 0.147 nan 4.420 nan 0.000 0.280 126 P C -0.229 177.004 177.300 -0.111 0.000 1.244 126 P CA 0.066 63.076 63.100 -0.150 0.000 0.784 126 P CB 1.672 33.328 31.700 -0.074 0.000 0.913 127 Q N 0.835 120.524 119.800 -0.185 0.000 2.408 127 Q HA 0.090 4.430 4.340 0.001 0.000 0.205 127 Q C 0.075 176.069 176.000 -0.009 0.000 0.919 127 Q CA 0.808 56.567 55.803 -0.073 0.000 0.932 127 Q CB 0.252 28.909 28.738 -0.135 0.000 1.058 127 Q HN 0.452 nan 8.270 nan 0.000 0.517 128 K N -0.422 119.959 120.400 -0.032 0.000 2.468 128 K HA 0.163 4.484 4.320 0.001 0.000 0.252 128 K C -0.352 176.234 176.600 -0.023 0.000 0.932 128 K CA -0.388 55.887 56.287 -0.020 0.000 0.794 128 K CB 1.833 34.314 32.500 -0.032 0.000 1.241 128 K HN -0.176 nan 8.250 nan 0.000 0.428 129 E N 1.515 121.708 120.200 -0.012 0.000 2.108 129 E HA -0.289 4.062 4.350 0.001 0.000 0.203 129 E C 0.976 177.558 176.600 -0.031 0.000 1.022 129 E CA 2.209 58.599 56.400 -0.018 0.000 0.823 129 E CB 0.046 29.739 29.700 -0.012 0.000 0.744 129 E HN 0.645 nan 8.360 nan 0.000 0.456 130 E N 0.336 120.517 120.200 -0.032 0.000 2.347 130 E HA -0.066 4.284 4.350 0.001 0.000 0.196 130 E C 0.183 176.753 176.600 -0.050 0.000 1.008 130 E CA 0.703 57.081 56.400 -0.038 0.000 0.852 130 E CB -0.017 29.664 29.700 -0.032 0.000 0.783 130 E HN 0.028 nan 8.360 nan 0.000 0.505 131 K N 2.644 123.009 120.400 -0.059 0.000 2.533 131 K HA 0.077 4.398 4.320 0.001 0.000 0.207 131 K C -0.270 176.272 176.600 -0.097 0.000 1.052 131 K CA -0.314 55.926 56.287 -0.077 0.000 1.030 131 K CB 0.688 33.141 32.500 -0.078 0.000 1.522 131 K HN 0.168 nan 8.250 nan 0.000 0.543 132 E N 2.765 122.904 120.200 -0.102 0.000 2.392 132 E HA 0.096 4.447 4.350 0.001 0.000 0.259 132 E C -0.467 176.021 176.600 -0.187 0.000 1.108 132 E CA 0.003 56.326 56.400 -0.128 0.000 0.916 132 E CB 0.864 30.495 29.700 -0.115 0.000 0.989 132 E HN 0.234 nan 8.360 nan 0.000 0.432 133 M N 1.816 121.261 119.600 -0.259 0.000 2.336 133 M HA 0.423 4.904 4.480 0.001 0.000 0.342 133 M C -0.442 175.512 176.300 -0.577 0.000 1.128 133 M CA -0.703 54.329 55.300 -0.447 0.000 1.016 133 M CB 1.386 33.650 32.600 -0.560 0.000 1.665 133 M HN 0.404 nan 8.290 nan 0.000 0.445 134 I N 2.457 122.681 120.570 -0.576 0.000 2.433 134 I HA 0.359 4.530 4.170 0.001 0.000 0.292 134 I C -1.227 174.547 176.117 -0.571 0.000 1.001 134 I CA -0.280 60.737 61.300 -0.471 0.000 1.119 134 I CB 1.342 39.207 38.000 -0.226 0.000 1.289 134 I HN 0.479 nan 8.210 nan 0.000 0.438 135 F N 4.962 124.901 119.950 -0.017 0.000 2.293 135 F HA 0.347 4.875 4.527 0.000 0.000 0.370 135 F C 1.435 177.232 175.800 -0.006 0.000 1.090 135 F CA -0.491 57.514 58.000 0.009 0.000 1.133 135 F CB 0.498 39.535 39.000 0.063 0.000 1.360 135 F HN 0.536 nan 8.300 nan 0.000 0.489 136 E N 1.392 121.647 120.200 0.092 0.000 2.110 136 E HA -0.215 4.136 4.350 0.001 0.000 0.193 136 E C 1.677 178.319 176.600 0.070 0.000 0.988 136 E CA 1.562 57.992 56.400 0.050 0.000 0.804 136 E CB 0.064 29.774 29.700 0.018 0.000 0.745 136 E HN 0.700 nan 8.360 nan 0.000 0.458 137 D N 0.038 120.494 120.400 0.093 0.000 2.149 137 D HA -0.156 4.485 4.640 0.001 0.000 0.198 137 D C 1.774 178.131 176.300 0.096 0.000 0.990 137 D CA 1.887 55.940 54.000 0.088 0.000 0.839 137 D CB -0.567 40.286 40.800 0.088 0.000 0.948 137 D HN 0.222 nan 8.370 nan 0.000 0.460 138 T N -4.260 110.362 114.554 0.114 0.000 3.054 138 T HA 0.124 4.475 4.350 0.001 0.000 0.255 138 T C 0.523 175.250 174.700 0.047 0.000 1.035 138 T CA -0.013 62.141 62.100 0.090 0.000 0.941 138 T CB -0.390 68.538 68.868 0.101 0.000 1.026 138 T HN 0.060 nan 8.240 nan 0.000 0.533 139 N N 0.731 119.463 118.700 0.054 0.000 2.727 139 N HA -0.116 4.624 4.740 0.001 0.000 0.251 139 N C -1.151 174.338 175.510 -0.035 0.000 1.040 139 N CA 0.321 53.371 53.050 0.001 0.000 0.712 139 N CB -1.853 36.616 38.487 -0.030 0.000 0.912 139 N HN 0.675 nan 8.380 nan 0.000 0.545 140 L N -0.408 120.848 121.223 0.055 0.000 2.370 140 L HA 0.519 4.860 4.340 0.001 0.000 0.266 140 L C 0.356 177.273 176.870 0.078 0.000 1.002 140 L CA -0.797 54.071 54.840 0.047 0.000 0.818 140 L CB 2.071 44.220 42.059 0.149 0.000 1.325 140 L HN 0.027 nan 8.230 nan 0.000 0.418 141 K N 2.507 122.894 120.400 -0.023 0.000 2.259 141 K HA 0.720 5.041 4.320 0.001 0.000 0.252 141 K C -1.862 174.688 176.600 -0.083 0.000 0.936 141 K CA -0.713 55.524 56.287 -0.084 0.000 0.810 141 K CB 2.257 34.698 32.500 -0.097 0.000 1.143 141 K HN 0.426 nan 8.250 nan 0.000 0.427 142 L N 2.058 123.194 121.223 -0.145 0.000 2.436 142 L HA 0.482 4.823 4.340 0.001 0.000 0.268 142 L C -1.572 175.208 176.870 -0.150 0.000 0.974 142 L CA 0.081 54.814 54.840 -0.179 0.000 0.826 142 L CB 2.363 44.266 42.059 -0.260 0.000 1.291 142 L HN 0.618 nan 8.230 nan 0.000 0.406 143 T N 5.209 119.694 114.554 -0.115 0.000 2.879 143 T HA 0.426 4.777 4.350 0.001 0.000 0.290 143 T C -0.913 173.758 174.700 -0.048 0.000 0.993 143 T CA -0.397 61.657 62.100 -0.076 0.000 0.975 143 T CB 1.455 70.287 68.868 -0.059 0.000 0.981 143 T HN 0.563 nan 8.240 nan 0.000 0.439 144 L N 4.856 126.067 121.223 -0.020 0.000 2.500 144 L HA 0.214 4.555 4.340 0.001 0.000 0.272 144 L C 0.584 177.453 176.870 -0.002 0.000 1.149 144 L CA 0.237 55.084 54.840 0.011 0.000 0.897 144 L CB -0.221 41.865 42.059 0.045 0.000 1.178 144 L HN 0.609 nan 8.230 nan 0.000 0.473 145 I N 2.385 122.952 120.570 -0.004 0.000 2.810 145 I HA 0.164 4.335 4.170 0.001 0.000 0.262 145 I C 0.838 176.954 176.117 -0.002 0.000 1.131 145 I CA 1.058 62.355 61.300 -0.006 0.000 1.453 145 I CB -0.792 37.203 38.000 -0.009 0.000 1.161 145 I HN 0.800 nan 8.210 nan 0.000 0.444 146 S N 0.655 116.355 115.700 0.000 0.000 2.615 146 S HA 0.565 5.035 4.470 0.001 0.000 0.268 146 S C -1.259 173.344 174.600 0.004 0.000 1.146 146 S CA -0.886 57.315 58.200 0.002 0.000 0.818 146 S CB 2.129 65.327 63.200 -0.003 0.000 1.111 146 S HN 0.254 nan 8.310 nan 0.000 0.465 147 E N 0.167 120.371 120.200 0.007 0.000 2.308 147 E HA 0.590 4.941 4.350 0.001 0.000 0.275 147 E C -2.095 174.500 176.600 -0.009 0.000 0.890 147 E CA -0.771 55.633 56.400 0.006 0.000 0.754 147 E CB 1.858 31.581 29.700 0.038 0.000 1.207 147 E HN 0.468 nan 8.360 nan 0.000 0.426 148 D N 3.321 123.707 120.400 -0.024 0.000 2.461 148 D HA 0.305 4.945 4.640 0.001 0.000 0.240 148 D C -1.087 175.159 176.300 -0.090 0.000 1.094 148 D CA -0.455 53.519 54.000 -0.043 0.000 0.868 148 D CB 0.689 41.472 40.800 -0.028 0.000 1.062 148 D HN 0.497 nan 8.370 nan 0.000 0.530 149 I N 4.332 124.846 120.570 -0.095 0.000 2.325 149 I HA 0.238 4.409 4.170 0.001 0.000 0.291 149 I C 0.832 176.823 176.117 -0.209 0.000 1.019 149 I CA -0.470 60.749 61.300 -0.135 0.000 1.302 149 I CB 0.718 38.674 38.000 -0.073 0.000 1.401 149 I HN 0.087 nan 8.210 nan 0.000 0.485 150 K N 3.202 123.377 120.400 -0.375 0.000 2.354 150 K HA 0.404 4.725 4.320 0.001 0.000 0.238 150 K C 1.111 177.528 176.600 -0.306 0.000 1.068 150 K CA -0.464 55.564 56.287 -0.431 0.000 0.925 150 K CB 1.195 33.168 32.500 -0.878 0.000 1.286 150 K HN 0.555 nan 8.250 nan 0.000 0.500 151 S N -0.371 115.225 115.700 -0.173 0.000 2.383 151 S HA -0.172 4.298 4.470 0.001 0.000 0.227 151 S C 1.534 176.184 174.600 0.083 0.000 1.026 151 S CA 1.454 59.664 58.200 0.016 0.000 0.981 151 S CB -0.430 62.861 63.200 0.153 0.000 0.818 151 S HN 0.694 nan 8.310 nan 0.000 0.472 152 Y N -0.275 119.977 120.300 -0.080 0.000 2.610 152 Y HA 0.586 5.137 4.550 0.001 0.000 0.254 152 Y C -0.116 175.742 175.900 -0.069 0.000 1.110 152 Y CA -1.820 56.248 58.100 -0.053 0.000 1.238 152 Y CB -0.240 38.200 38.460 -0.033 0.000 1.322 152 Y HN 0.389 nan 8.280 nan 0.000 0.547 153 Y N -1.809 118.165 120.300 -0.544 0.000 2.624 153 Y HA 0.815 5.365 4.550 0.001 0.000 0.334 153 Y C -1.519 174.261 175.900 -0.199 0.000 1.155 153 Y CA -1.526 56.328 58.100 -0.409 0.000 1.046 153 Y CB 1.354 39.516 38.460 -0.497 0.000 1.316 153 Y HN -0.094 nan 8.280 nan 0.000 0.457 154 T N 2.511 117.090 114.554 0.042 0.000 2.916 154 T HA 0.598 4.949 4.350 0.001 0.000 0.298 154 T C -1.512 173.264 174.700 0.127 0.000 1.031 154 T CA -0.740 61.349 62.100 -0.019 0.000 0.993 154 T CB 1.807 70.664 68.868 -0.020 0.000 1.045 154 T HN 0.621 nan 8.240 nan 0.000 0.454 155 V N 3.807 123.750 119.914 0.048 0.000 2.384 155 V HA 0.535 4.656 4.120 0.001 0.000 0.287 155 V C -0.019 176.023 176.094 -0.087 0.000 1.020 155 V CA -0.835 61.434 62.300 -0.051 0.000 0.850 155 V CB 1.392 33.205 31.823 -0.016 0.000 0.987 155 V HN 0.689 nan 8.190 nan 0.000 0.436 156 R N 3.158 123.584 120.500 -0.122 0.000 2.445 156 R HA 0.471 4.812 4.340 0.001 0.000 0.308 156 R C -0.523 175.717 176.300 -0.098 0.000 0.961 156 R CA -0.639 55.424 56.100 -0.061 0.000 0.862 156 R CB 2.199 32.490 30.300 -0.015 0.000 1.144 156 R HN 0.698 nan 8.270 nan 0.000 0.447 157 Q N 3.617 123.379 119.800 -0.063 0.000 2.295 157 Q HA 0.305 4.646 4.340 0.001 0.000 0.259 157 Q C -1.049 174.934 176.000 -0.029 0.000 0.976 157 Q CA -0.173 55.600 55.803 -0.050 0.000 0.923 157 Q CB 0.673 29.392 28.738 -0.033 0.000 1.185 157 Q HN 0.448 nan 8.270 nan 0.000 0.410 158 L N 2.511 123.717 121.223 -0.028 0.000 2.333 158 L HA 0.565 4.906 4.340 0.001 0.000 0.269 158 L C -0.400 176.451 176.870 -0.031 0.000 1.010 158 L CA -0.824 53.992 54.840 -0.040 0.000 0.818 158 L CB 1.936 43.948 42.059 -0.078 0.000 1.306 158 L HN 0.592 nan 8.230 nan 0.000 0.430 159 E N 1.923 122.099 120.200 -0.041 0.000 2.145 159 E HA 0.427 4.778 4.350 0.001 0.000 0.270 159 E C -1.669 174.914 176.600 -0.029 0.000 0.906 159 E CA -0.832 55.560 56.400 -0.012 0.000 0.761 159 E CB 1.899 31.598 29.700 -0.002 0.000 1.116 159 E HN 0.355 nan 8.360 nan 0.000 0.408 160 L N 4.346 125.594 121.223 0.041 0.000 2.296 160 L HA 0.411 4.751 4.340 0.001 0.000 0.286 160 L C -0.891 176.089 176.870 0.184 0.000 1.023 160 L CA -0.168 54.720 54.840 0.080 0.000 0.812 160 L CB 1.515 43.687 42.059 0.188 0.000 1.223 160 L HN 0.604 nan 8.230 nan 0.000 0.421 161 E N 3.714 123.929 120.200 0.025 0.000 2.191 161 E HA 0.236 4.586 4.350 0.001 0.000 0.263 161 E C -0.949 175.453 176.600 -0.330 0.000 0.881 161 E CA -0.725 55.631 56.400 -0.073 0.000 0.757 161 E CB 0.977 30.647 29.700 -0.051 0.000 1.147 161 E HN 0.588 nan 8.360 nan 0.000 0.414 162 N N 5.423 123.697 118.700 -0.711 0.000 2.399 162 N HA 0.044 4.785 4.740 0.001 0.000 0.259 162 N C 0.775 176.079 175.510 -0.344 0.000 1.160 162 N CA 0.197 52.765 53.050 -0.804 0.000 0.946 162 N CB 0.566 38.303 38.487 -1.251 0.000 1.156 162 N HN 0.693 nan 8.380 nan 0.000 0.489 163 L N 2.167 123.250 121.223 -0.234 0.000 2.141 163 L HA -0.136 4.205 4.340 0.001 0.000 0.209 163 L C 1.926 178.737 176.870 -0.098 0.000 1.094 163 L CA 0.957 55.720 54.840 -0.129 0.000 0.763 163 L CB -0.419 41.584 42.059 -0.094 0.000 0.908 163 L HN 0.470 nan 8.230 nan 0.000 0.437 164 T N -1.232 113.255 114.554 -0.112 0.000 2.708 164 T HA -0.175 4.176 4.350 0.001 0.000 0.266 164 T C 1.855 176.527 174.700 -0.046 0.000 1.037 164 T CA 2.081 64.140 62.100 -0.068 0.000 1.146 164 T CB -0.366 68.465 68.868 -0.063 0.000 0.865 164 T HN 0.533 nan 8.240 nan 0.000 0.435 165 T N -1.472 113.049 114.554 -0.056 0.000 3.037 165 T HA 0.214 4.564 4.350 0.001 0.000 0.251 165 T C 1.159 175.864 174.700 0.008 0.000 1.079 165 T CA 0.602 62.702 62.100 -0.000 0.000 1.067 165 T CB -0.118 68.782 68.868 0.054 0.000 0.948 165 T HN 0.370 nan 8.240 nan 0.000 0.496 166 Q N 0.161 119.946 119.800 -0.026 0.000 2.424 166 Q HA -0.184 4.156 4.340 0.001 0.000 0.234 166 Q C -0.106 175.919 176.000 0.042 0.000 0.748 166 Q CA 0.881 56.680 55.803 -0.007 0.000 1.286 166 Q CB -1.403 27.337 28.738 0.002 0.000 1.494 166 Q HN 0.851 nan 8.270 nan 0.000 0.683 167 E N 0.854 121.111 120.200 0.095 0.000 2.373 167 E HA 0.253 4.604 4.350 0.001 0.000 0.267 167 E C -0.187 176.601 176.600 0.314 0.000 1.032 167 E CA 0.783 57.325 56.400 0.236 0.000 0.889 167 E CB 0.733 30.676 29.700 0.404 0.000 0.984 167 E HN 0.266 nan 8.360 nan 0.000 0.425 168 T N 1.965 116.693 114.554 0.290 0.000 2.907 168 T HA 0.658 5.009 4.350 0.001 0.000 0.292 168 T C -0.411 174.433 174.700 0.241 0.000 1.043 168 T CA -0.984 61.279 62.100 0.273 0.000 1.003 168 T CB 1.520 70.466 68.868 0.129 0.000 1.084 168 T HN 0.469 nan 8.240 nan 0.000 0.483 169 R N 0.793 121.434 120.500 0.236 0.000 2.725 169 R HA 0.440 4.780 4.340 0.001 0.000 0.277 169 R C -0.976 175.371 176.300 0.079 0.000 0.987 169 R CA -0.880 55.281 56.100 0.101 0.000 0.901 169 R CB 2.443 32.745 30.300 0.003 0.000 1.207 169 R HN 0.851 nan 8.270 nan 0.000 0.463 170 E N 3.618 123.839 120.200 0.035 0.000 2.194 170 E HA 0.178 4.529 4.350 0.001 0.000 0.284 170 E C -0.558 176.052 176.600 0.017 0.000 1.035 170 E CA -0.445 55.968 56.400 0.021 0.000 0.836 170 E CB 0.674 30.380 29.700 0.010 0.000 1.070 170 E HN 0.280 nan 8.360 nan 0.000 0.401 171 I N 5.756 126.350 120.570 0.039 0.000 2.377 171 I HA 0.258 4.428 4.170 0.001 0.000 0.293 171 I C -0.044 176.094 176.117 0.035 0.000 0.987 171 I CA -0.798 60.550 61.300 0.079 0.000 1.185 171 I CB 1.127 39.253 38.000 0.211 0.000 1.341 171 I HN 0.587 nan 8.210 nan 0.000 0.455 172 L N 5.709 126.934 121.223 0.003 0.000 2.275 172 L HA 0.377 4.718 4.340 0.001 0.000 0.288 172 L C 0.127 176.847 176.870 -0.249 0.000 1.046 172 L CA -0.390 54.337 54.840 -0.188 0.000 0.805 172 L CB 0.900 42.836 42.059 -0.205 0.000 1.193 172 L HN 0.531 nan 8.230 nan 0.000 0.426 173 H N 4.239 123.011 119.070 -0.496 0.000 2.551 173 H HA 0.355 4.912 4.556 0.002 0.000 0.321 173 H C -1.494 173.525 175.328 -0.516 0.000 1.028 173 H CA -0.636 55.204 56.048 -0.348 0.000 1.215 173 H CB 1.070 30.672 29.762 -0.266 0.000 1.414 173 H HN 0.370 nan 8.280 nan 0.000 0.480 174 F N 4.507 124.301 119.950 -0.260 0.000 2.347 174 F HA 0.179 4.707 4.527 0.001 0.000 0.366 174 F C 0.340 176.142 175.800 0.003 0.000 1.107 174 F CA -0.578 57.357 58.000 -0.108 0.000 1.058 174 F CB 0.639 39.510 39.000 -0.215 0.000 1.236 174 F HN 0.548 nan 8.300 nan 0.000 0.456 175 H N 3.815 122.936 119.070 0.085 0.000 2.638 175 H HA 0.230 4.787 4.556 0.001 0.000 0.303 175 H C -1.282 174.162 175.328 0.194 0.000 1.034 175 H CA -0.788 55.261 56.048 0.003 0.000 1.225 175 H CB 0.670 30.350 29.762 -0.137 0.000 1.394 175 H HN 0.700 nan 8.280 nan 0.000 0.477 176 Y N 4.985 125.376 120.300 0.151 0.000 2.486 176 Y HA 0.001 4.551 4.550 0.001 0.000 0.348 176 Y C 1.158 177.078 175.900 0.033 0.000 1.000 176 Y CA -0.006 58.004 58.100 -0.151 0.000 1.253 176 Y CB 0.898 39.010 38.460 -0.579 0.000 1.140 176 Y HN 0.729 nan 8.280 nan 0.000 0.526 177 T N -1.795 112.879 114.554 0.199 0.000 3.069 177 T HA -0.010 4.341 4.350 0.001 0.000 0.252 177 T C 0.837 175.688 174.700 0.251 0.000 1.053 177 T CA 0.601 62.767 62.100 0.110 0.000 0.964 177 T CB -0.102 68.699 68.868 -0.112 0.000 1.005 177 T HN 0.649 nan 8.240 nan 0.000 0.532 178 T N -2.399 112.428 114.554 0.455 0.000 3.296 178 T HA 0.261 4.611 4.350 0.001 0.000 0.285 178 T C -0.632 174.304 174.700 0.392 0.000 1.014 178 T CA -0.781 61.541 62.100 0.370 0.000 0.920 178 T CB -0.336 68.722 68.868 0.317 0.000 1.143 178 T HN 0.368 nan 8.240 nan 0.000 0.522 179 W N 4.147 125.502 121.300 0.092 0.000 2.283 179 W HA 0.516 5.177 4.660 0.002 0.000 0.317 179 W C -3.120 173.326 176.519 -0.121 0.000 1.042 179 W CA -3.459 53.770 57.345 -0.193 0.000 1.348 179 W CB 1.128 30.239 29.460 -0.582 0.000 1.216 179 W HN 0.071 nan 8.180 nan 0.000 0.404 180 P HA 0.006 nan 4.420 nan 0.000 0.271 180 P C -0.016 177.344 177.300 0.101 0.000 1.216 180 P CA 0.306 63.501 63.100 0.160 0.000 0.776 180 P CB 0.766 32.537 31.700 0.119 0.000 0.881 181 D N 2.815 123.234 120.400 0.032 0.000 2.488 181 D HA -0.098 4.543 4.640 0.001 0.000 0.238 181 D C 0.140 176.485 176.300 0.075 0.000 1.138 181 D CA -0.092 53.868 54.000 -0.067 0.000 0.873 181 D CB -0.010 40.788 40.800 -0.003 0.000 1.183 181 D HN 0.363 nan 8.370 nan 0.000 0.458 182 F N -0.371 119.537 119.950 -0.069 0.000 2.973 182 F HA -0.206 4.322 4.527 0.001 0.000 0.299 182 F C 1.282 177.066 175.800 -0.026 0.000 0.737 182 F CA 1.260 59.227 58.000 -0.055 0.000 1.151 182 F CB -1.499 37.472 39.000 -0.048 0.000 1.440 182 F HN 0.675 nan 8.300 nan 0.000 0.367 183 G N -0.711 108.166 108.800 0.128 0.000 2.938 183 G HA2 0.742 4.702 3.960 0.001 0.000 0.258 183 G HA3 0.742 4.702 3.960 0.001 0.000 0.258 183 G C -0.606 174.382 174.900 0.147 0.000 1.356 183 G CA -0.059 45.105 45.100 0.107 0.000 1.052 183 G HN 0.683 nan 8.290 nan 0.000 0.550 184 V N -3.134 116.719 119.914 -0.102 0.000 3.074 184 V HA 0.779 4.900 4.120 0.001 0.000 0.314 184 V C -2.778 172.742 176.094 -0.956 0.000 1.117 184 V CA -2.485 59.471 62.300 -0.573 0.000 1.014 184 V CB 1.672 33.145 31.823 -0.582 0.000 1.057 184 V HN 0.536 nan 8.190 nan 0.000 0.438 185 P HA 0.208 nan 4.420 nan 0.000 0.271 185 P C 0.817 177.788 177.300 -0.549 0.000 1.233 185 P CA -0.013 62.422 63.100 -1.109 0.000 0.789 185 P CB 0.547 31.564 31.700 -1.139 0.000 0.951 186 E N -0.157 119.884 120.200 -0.264 0.000 2.065 186 E HA -0.144 4.207 4.350 0.001 0.000 0.201 186 E C 0.352 176.909 176.600 -0.071 0.000 1.016 186 E CA 1.668 57.983 56.400 -0.141 0.000 0.818 186 E CB -0.004 29.618 29.700 -0.129 0.000 0.749 186 E HN 0.618 nan 8.360 nan 0.000 0.453 187 S N -2.190 113.495 115.700 -0.025 0.000 2.607 187 S HA 0.272 4.743 4.470 0.001 0.000 0.273 187 S C -2.558 172.151 174.600 0.182 0.000 1.148 187 S CA -1.359 56.879 58.200 0.063 0.000 0.833 187 S CB 1.962 65.144 63.200 -0.030 0.000 1.130 187 S HN -0.283 nan 8.310 nan 0.000 0.470 188 P HA -0.083 nan 4.420 nan 0.000 0.217 188 P C 1.549 178.704 177.300 -0.242 0.000 1.148 188 P CA 2.165 65.132 63.100 -0.222 0.000 0.828 188 P CB -0.194 31.258 31.700 -0.412 0.000 0.783 189 A N -0.886 121.798 122.820 -0.226 0.000 1.877 189 A HA -0.178 4.143 4.320 0.001 0.000 0.216 189 A C 2.423 179.925 177.584 -0.137 0.000 1.186 189 A CA 2.146 54.025 52.037 -0.264 0.000 0.620 189 A CB -1.528 17.447 19.000 -0.042 0.000 0.822 189 A HN 0.108 nan 8.150 nan 0.000 0.443 190 S N -1.209 114.440 115.700 -0.085 0.000 2.353 190 S HA -0.169 4.301 4.470 0.001 0.000 0.222 190 S C 1.699 176.402 174.600 0.172 0.000 1.035 190 S CA 1.701 59.845 58.200 -0.093 0.000 1.025 190 S CB -0.524 62.513 63.200 -0.272 0.000 0.902 190 S HN 0.627 nan 8.310 nan 0.000 0.440 191 F N 1.929 121.925 119.950 0.077 0.000 2.102 191 F HA -0.049 4.479 4.527 0.001 0.000 0.298 191 F C 1.829 177.702 175.800 0.122 0.000 1.105 191 F CA 1.326 59.433 58.000 0.180 0.000 1.239 191 F CB -0.357 38.733 39.000 0.148 0.000 0.991 191 F HN 0.096 nan 8.300 nan 0.000 0.474 192 L N 0.121 121.238 121.223 -0.176 0.000 2.093 192 L HA -0.199 4.142 4.340 0.001 0.000 0.208 192 L C 2.244 178.936 176.870 -0.298 0.000 1.085 192 L CA 1.466 56.017 54.840 -0.482 0.000 0.755 192 L CB -0.913 40.358 42.059 -1.314 0.000 0.904 192 L HN 0.231 nan 8.230 nan 0.000 0.435 193 N N 0.488 119.109 118.700 -0.131 0.000 2.069 193 N HA -0.294 4.447 4.740 0.001 0.000 0.191 193 N C 1.783 177.286 175.510 -0.011 0.000 1.031 193 N CA 1.648 54.735 53.050 0.062 0.000 0.852 193 N CB -0.277 38.325 38.487 0.193 0.000 1.018 193 N HN 0.269 nan 8.380 nan 0.000 0.423 194 F N 0.168 119.987 119.950 -0.219 0.000 2.146 194 F HA -0.045 4.482 4.527 0.001 0.000 0.298 194 F C 1.983 177.618 175.800 -0.275 0.000 1.096 194 F CA 0.779 58.528 58.000 -0.418 0.000 1.275 194 F CB -0.432 38.383 39.000 -0.309 0.000 1.008 194 F HN 0.157 nan 8.300 nan 0.000 0.480 195 L N -0.027 121.084 121.223 -0.187 0.000 2.017 195 L HA -0.165 4.176 4.340 0.001 0.000 0.208 195 L C 2.111 178.863 176.870 -0.197 0.000 1.073 195 L CA 1.939 56.630 54.840 -0.247 0.000 0.745 195 L CB -1.305 40.512 42.059 -0.402 0.000 0.894 195 L HN 0.202 nan 8.230 nan 0.000 0.432 196 F N -0.352 119.416 119.950 -0.304 0.000 2.269 196 F HA -0.203 4.325 4.527 0.001 0.000 0.301 196 F C 2.406 178.046 175.800 -0.267 0.000 1.082 196 F CA 0.818 58.672 58.000 -0.244 0.000 1.360 196 F CB -0.253 38.651 39.000 -0.159 0.000 1.041 196 F HN 0.039 nan 8.300 nan 0.000 0.512 197 K N 0.295 120.588 120.400 -0.179 0.000 2.057 197 K HA -0.129 4.192 4.320 0.001 0.000 0.207 197 K C 2.098 178.413 176.600 -0.474 0.000 1.049 197 K CA 1.129 57.262 56.287 -0.258 0.000 0.931 197 K CB -0.692 31.618 32.500 -0.316 0.000 0.714 197 K HN 0.158 nan 8.250 nan 0.000 0.440 198 V N 0.927 120.348 119.914 -0.822 0.000 2.295 198 V HA -0.229 3.891 4.120 0.001 0.000 0.246 198 V C 2.476 178.249 176.094 -0.535 0.000 1.049 198 V CA 1.610 63.245 62.300 -1.107 0.000 1.024 198 V CB -0.448 30.844 31.823 -0.885 0.000 0.648 198 V HN 0.288 nan 8.190 nan 0.000 0.447 199 R N -0.126 120.139 120.500 -0.391 0.000 2.096 199 R HA -0.203 4.137 4.340 0.001 0.000 0.240 199 R C 2.322 178.500 176.300 -0.204 0.000 1.139 199 R CA 2.009 57.927 56.100 -0.303 0.000 0.952 199 R CB -0.275 29.753 30.300 -0.452 0.000 0.854 199 R HN 0.599 nan 8.270 nan 0.000 0.436 200 E N -0.286 119.809 120.200 -0.175 0.000 2.274 200 E HA -0.100 4.251 4.350 0.001 0.000 0.194 200 E C 1.735 178.325 176.600 -0.017 0.000 0.996 200 E CA 1.073 57.430 56.400 -0.072 0.000 0.840 200 E CB 0.158 29.840 29.700 -0.029 0.000 0.772 200 E HN 0.364 nan 8.360 nan 0.000 0.491 201 S N -0.600 115.091 115.700 -0.015 0.000 2.507 201 S HA -0.021 4.450 4.470 0.001 0.000 0.235 201 S C 1.765 176.409 174.600 0.074 0.000 0.988 201 S CA 0.682 58.937 58.200 0.091 0.000 0.944 201 S CB -0.041 63.334 63.200 0.292 0.000 0.762 201 S HN 0.374 nan 8.310 nan 0.000 0.526 202 G N 0.546 109.365 108.800 0.033 0.000 2.184 202 G HA2 -0.335 3.626 3.960 0.001 0.000 0.264 202 G HA3 -0.335 3.626 3.960 0.001 0.000 0.264 202 G C 0.990 175.956 174.900 0.111 0.000 0.975 202 G CA 0.543 45.689 45.100 0.077 0.000 0.642 202 G HN 0.636 nan 8.290 nan 0.000 0.536 203 S N -0.125 115.599 115.700 0.040 0.000 2.440 203 S HA 0.024 4.495 4.470 0.001 0.000 0.238 203 S C 2.012 176.632 174.600 0.034 0.000 1.010 203 S CA 1.333 59.536 58.200 0.006 0.000 0.972 203 S CB -0.144 63.099 63.200 0.071 0.000 0.774 203 S HN 0.560 nan 8.310 nan 0.000 0.501 204 L N 0.822 122.053 121.223 0.014 0.000 2.592 204 L HA 0.220 4.561 4.340 0.001 0.000 0.227 204 L C 1.003 177.869 176.870 -0.006 0.000 1.127 204 L CA -0.283 54.547 54.840 -0.017 0.000 0.884 204 L CB -0.257 41.766 42.059 -0.059 0.000 1.065 204 L HN 0.093 nan 8.230 nan 0.000 0.457 205 S N 1.563 117.305 115.700 0.070 0.000 2.558 205 S HA 0.032 4.502 4.470 0.001 0.000 0.293 205 S C -0.877 173.701 174.600 -0.036 0.000 1.292 205 S CA -1.038 57.171 58.200 0.015 0.000 1.063 205 S CB 0.687 63.891 63.200 0.006 0.000 0.831 205 S HN 0.103 nan 8.310 nan 0.000 0.499 206 P HA -0.101 nan 4.420 nan 0.000 0.221 206 P C 0.628 177.860 177.300 -0.114 0.000 1.145 206 P CA 0.927 63.975 63.100 -0.088 0.000 0.795 206 P CB 0.133 31.785 31.700 -0.080 0.000 0.775 207 E N -0.925 119.161 120.200 -0.191 0.000 2.482 207 E HA -0.027 4.323 4.350 0.001 0.000 0.196 207 E C 0.417 176.822 176.600 -0.325 0.000 1.047 207 E CA 0.431 56.669 56.400 -0.269 0.000 0.869 207 E CB -0.401 29.102 29.700 -0.327 0.000 0.836 207 E HN 0.576 nan 8.360 nan 0.000 0.520 208 H N -1.154 117.881 119.070 -0.059 0.000 2.615 208 H HA 0.490 5.046 4.556 0.001 0.000 0.346 208 H C 0.777 176.059 175.328 -0.077 0.000 1.200 208 H CA -0.489 55.520 56.048 -0.065 0.000 1.264 208 H CB 1.167 30.898 29.762 -0.051 0.000 1.699 208 H HN 0.019 nan 8.280 nan 0.000 0.567 209 G N 0.756 109.595 108.800 0.066 0.000 2.699 209 G HA2 0.108 4.069 3.960 0.001 0.000 0.246 209 G HA3 0.108 4.069 3.960 0.001 0.000 0.246 209 G C -2.269 172.618 174.900 -0.022 0.000 1.219 209 G CA -0.917 44.175 45.100 -0.013 0.000 0.866 209 G HN 0.405 nan 8.290 nan 0.000 0.572 210 P HA 0.096 nan 4.420 nan 0.000 0.271 210 P C 0.287 177.562 177.300 -0.043 0.000 1.216 210 P CA -0.280 62.772 63.100 -0.080 0.000 0.776 210 P CB 1.144 32.788 31.700 -0.092 0.000 0.881 211 V N 4.607 124.510 119.914 -0.017 0.000 2.673 211 V HA -0.041 4.080 4.120 0.001 0.000 0.303 211 V C 0.079 176.211 176.094 0.064 0.000 1.046 211 V CA 0.161 62.490 62.300 0.047 0.000 1.126 211 V CB 0.632 32.520 31.823 0.109 0.000 0.934 211 V HN 0.205 nan 8.190 nan 0.000 0.487 212 V N 7.808 127.745 119.914 0.038 0.000 2.408 212 V HA 0.292 4.413 4.120 0.001 0.000 0.267 212 V C 0.062 176.208 176.094 0.087 0.000 1.047 212 V CA -0.242 62.071 62.300 0.022 0.000 0.937 212 V CB 1.206 32.969 31.823 -0.100 0.000 0.999 212 V HN 0.650 nan 8.190 nan 0.000 0.472 213 V N 5.975 125.934 119.914 0.075 0.000 2.459 213 V HA 0.616 4.737 4.120 0.001 0.000 0.295 213 V C -0.352 175.768 176.094 0.045 0.000 1.029 213 V CA -0.564 61.732 62.300 -0.006 0.000 0.874 213 V CB 1.466 33.264 31.823 -0.040 0.000 0.985 213 V HN 1.164 nan 8.190 nan 0.000 0.438 214 H N 2.184 121.198 119.070 -0.094 0.000 3.016 214 H HA 0.822 5.379 4.556 0.002 0.000 0.362 214 H C -0.197 175.038 175.328 -0.154 0.000 1.233 214 H CA -0.381 55.605 56.048 -0.104 0.000 1.124 214 H CB 1.488 31.205 29.762 -0.075 0.000 1.850 214 H HN 0.713 nan 8.280 nan 0.000 0.549 215 C N 0.067 119.301 119.300 -0.110 0.000 3.911 215 C HA 0.606 5.067 4.460 0.001 0.000 0.140 215 C C 1.955 176.995 174.990 0.084 0.000 2.815 215 C CA 0.248 59.168 59.018 -0.164 0.000 1.876 215 C CB 0.830 28.385 27.740 -0.308 0.000 3.563 215 C HN 0.823 nan 8.230 nan 0.000 0.435 216 S N 0.257 115.970 115.700 0.021 0.000 2.355 216 S HA 0.208 4.678 4.470 0.001 0.000 0.216 216 S C 1.918 176.655 174.600 0.229 0.000 1.037 216 S CA 1.262 59.545 58.200 0.139 0.000 0.955 216 S CB -0.709 62.587 63.200 0.161 0.000 0.877 216 S HN 0.969 nan 8.310 nan 0.000 0.488 217 A N -0.285 122.616 122.820 0.134 0.000 2.081 217 A HA 0.484 4.804 4.320 0.001 0.000 0.214 217 A C 1.604 179.203 177.584 0.025 0.000 1.158 217 A CA 1.037 53.145 52.037 0.119 0.000 0.724 217 A CB -0.838 18.054 19.000 -0.180 0.000 0.826 217 A HN 1.380 nan 8.150 nan 0.000 0.463 218 G N -0.516 108.265 108.800 -0.032 0.000 2.149 218 G HA2 -0.263 3.698 3.960 0.001 0.000 0.235 218 G HA3 -0.263 3.698 3.960 0.001 0.000 0.235 218 G C 0.628 175.482 174.900 -0.075 0.000 1.018 218 G CA 0.820 45.895 45.100 -0.041 0.000 0.728 218 G HN 1.363 nan 8.290 nan 0.000 0.508 219 I N -4.989 115.510 120.570 -0.119 0.000 4.738 219 I HA 0.446 4.617 4.170 0.001 0.000 0.315 219 I C 1.878 177.918 176.117 -0.129 0.000 1.214 219 I CA 0.867 62.107 61.300 -0.100 0.000 1.337 219 I CB -0.401 37.554 38.000 -0.074 0.000 1.433 219 I HN 0.068 nan 8.210 nan 0.000 0.472 220 G N 1.855 110.521 108.800 -0.223 0.000 2.605 220 G HA2 -0.038 3.923 3.960 0.001 0.000 0.215 220 G HA3 -0.038 3.923 3.960 0.001 0.000 0.215 220 G C 1.624 176.345 174.900 -0.299 0.000 1.279 220 G CA 0.682 45.626 45.100 -0.260 0.000 0.831 220 G HN 0.208 nan 8.290 nan 0.000 0.560 221 R N 0.295 120.482 120.500 -0.523 0.000 2.075 221 R HA -0.001 4.339 4.340 0.001 0.000 0.232 221 R C 3.067 179.010 176.300 -0.595 0.000 1.126 221 R CA 1.381 56.942 56.100 -0.898 0.000 0.963 221 R CB -0.340 29.086 30.300 -1.458 0.000 0.858 221 R HN 0.309 nan 8.270 nan 0.000 0.435 222 S N 0.051 115.521 115.700 -0.383 0.000 2.359 222 S HA -0.127 4.344 4.470 0.001 0.000 0.224 222 S C 2.055 176.628 174.600 -0.044 0.000 1.035 222 S CA 1.371 59.459 58.200 -0.187 0.000 1.018 222 S CB -0.551 62.558 63.200 -0.153 0.000 0.876 222 S HN 0.621 nan 8.310 nan 0.000 0.448 223 G N 1.482 110.245 108.800 -0.062 0.000 2.446 223 G HA2 -0.228 3.732 3.960 0.001 0.000 0.217 223 G HA3 -0.228 3.732 3.960 0.001 0.000 0.217 223 G C 1.473 176.400 174.900 0.045 0.000 1.168 223 G CA 1.613 46.710 45.100 -0.004 0.000 0.771 223 G HN 0.500 nan 8.290 nan 0.000 0.551 224 T N 0.768 115.363 114.554 0.068 0.000 2.684 224 T HA -0.171 4.180 4.350 0.001 0.000 0.267 224 T C 1.941 176.782 174.700 0.236 0.000 1.036 224 T CA 1.312 63.504 62.100 0.153 0.000 1.148 224 T CB -0.338 68.688 68.868 0.263 0.000 0.863 224 T HN 0.272 nan 8.240 nan 0.000 0.436 225 F N 1.333 121.426 119.950 0.238 0.000 2.102 225 F HA -0.175 4.353 4.527 0.002 0.000 0.298 225 F C 2.445 178.366 175.800 0.203 0.000 1.105 225 F CA 0.946 59.218 58.000 0.454 0.000 1.239 225 F CB -0.677 38.542 39.000 0.366 0.000 0.991 225 F HN 0.165 nan 8.300 nan 0.000 0.474 226 C N 0.094 119.462 119.300 0.114 0.000 2.446 226 C HA -0.100 4.361 4.460 0.001 0.000 0.277 226 C C 2.616 177.468 174.990 -0.231 0.000 1.275 226 C CA 0.676 59.502 59.018 -0.320 0.000 1.727 226 C CB -1.437 25.968 27.740 -0.559 0.000 2.010 226 C HN 0.648 nan 8.230 nan 0.000 0.486 227 L N 2.277 123.454 121.223 -0.077 0.000 1.971 227 L HA -0.128 4.213 4.340 0.001 0.000 0.215 227 L C 2.641 179.492 176.870 -0.031 0.000 1.072 227 L CA 2.579 57.403 54.840 -0.026 0.000 0.758 227 L CB -1.141 40.929 42.059 0.019 0.000 0.889 227 L HN 0.286 nan 8.230 nan 0.000 0.433 228 A N -0.981 121.821 122.820 -0.030 0.000 1.908 228 A HA -0.315 4.005 4.320 0.001 0.000 0.218 228 A C 2.095 179.676 177.584 -0.005 0.000 1.181 228 A CA 2.122 54.148 52.037 -0.018 0.000 0.627 228 A CB -1.118 17.892 19.000 0.017 0.000 0.818 228 A HN 0.647 nan 8.150 nan 0.000 0.445 229 D N -1.393 118.966 120.400 -0.069 0.000 2.097 229 D HA -0.105 4.535 4.640 0.001 0.000 0.197 229 D C 1.975 178.298 176.300 0.038 0.000 0.984 229 D CA 1.960 55.919 54.000 -0.067 0.000 0.826 229 D CB -0.216 40.496 40.800 -0.146 0.000 0.973 229 D HN 0.324 nan 8.370 nan 0.000 0.460 230 T N -0.832 113.773 114.554 0.085 0.000 2.684 230 T HA -0.197 4.154 4.350 0.001 0.000 0.267 230 T C 2.183 176.918 174.700 0.059 0.000 1.036 230 T CA 1.369 63.541 62.100 0.120 0.000 1.148 230 T CB -0.697 68.261 68.868 0.150 0.000 0.863 230 T HN 0.311 nan 8.240 nan 0.000 0.436 231 C N 0.795 120.111 119.300 0.027 0.000 2.425 231 C HA 0.043 4.504 4.460 0.001 0.000 0.277 231 C C 2.699 177.701 174.990 0.021 0.000 1.280 231 C CA 0.388 59.411 59.018 0.008 0.000 1.744 231 C CB -1.394 26.326 27.740 -0.033 0.000 1.989 231 C HN 0.518 nan 8.230 nan 0.000 0.491 232 L N -0.046 121.197 121.223 0.033 0.000 2.056 232 L HA -0.136 4.204 4.340 0.001 0.000 0.207 232 L C 2.536 179.439 176.870 0.056 0.000 1.078 232 L CA 0.966 55.843 54.840 0.061 0.000 0.749 232 L CB -0.674 41.438 42.059 0.088 0.000 0.901 232 L HN 0.300 nan 8.230 nan 0.000 0.433 233 L N -0.173 121.073 121.223 0.038 0.000 2.017 233 L HA -0.208 4.133 4.340 0.001 0.000 0.208 233 L C 2.337 179.224 176.870 0.029 0.000 1.073 233 L CA 1.699 56.556 54.840 0.027 0.000 0.745 233 L CB -0.455 41.616 42.059 0.020 0.000 0.894 233 L HN 0.085 nan 8.230 nan 0.000 0.432 234 L N -0.740 120.503 121.223 0.034 0.000 1.990 234 L HA -0.293 4.047 4.340 0.001 0.000 0.213 234 L C 2.731 179.618 176.870 0.027 0.000 1.072 234 L CA 2.313 57.171 54.840 0.030 0.000 0.755 234 L CB -0.641 41.437 42.059 0.033 0.000 0.889 234 L HN 0.504 nan 8.230 nan 0.000 0.432 235 M N -1.995 117.623 119.600 0.031 0.000 2.374 235 M HA -0.146 4.335 4.480 0.001 0.000 0.264 235 M C 1.597 177.916 176.300 0.033 0.000 1.067 235 M CA 1.817 57.136 55.300 0.031 0.000 1.103 235 M CB -0.557 32.064 32.600 0.035 0.000 1.402 235 M HN 0.047 nan 8.290 nan 0.000 0.444 236 D N 1.459 121.882 120.400 0.039 0.000 2.117 236 D HA -0.149 4.492 4.640 0.001 0.000 0.198 236 D C 1.976 178.287 176.300 0.018 0.000 0.982 236 D CA 1.366 55.388 54.000 0.036 0.000 0.828 236 D CB 0.001 40.829 40.800 0.047 0.000 0.967 236 D HN 0.362 nan 8.370 nan 0.000 0.464 237 K N 0.442 120.851 120.400 0.015 0.000 2.148 237 K HA 0.017 4.337 4.320 0.001 0.000 0.204 237 K C 1.835 178.440 176.600 0.007 0.000 1.050 237 K CA 1.143 57.434 56.287 0.008 0.000 0.942 237 K CB 0.047 32.551 32.500 0.007 0.000 0.724 237 K HN 0.029 nan 8.250 nan 0.000 0.446 238 R N 0.015 120.521 120.500 0.011 0.000 2.334 238 R HA 0.160 4.501 4.340 0.001 0.000 0.212 238 R C -0.287 176.018 176.300 0.008 0.000 0.897 238 R CA -0.098 56.008 56.100 0.009 0.000 1.056 238 R CB 0.407 30.715 30.300 0.013 0.000 1.046 238 R HN -0.041 nan 8.270 nan 0.000 0.513 239 K N 2.079 122.484 120.400 0.008 0.000 3.311 239 K HA -0.189 4.132 4.320 0.001 0.000 0.270 239 K C -0.802 175.803 176.600 0.008 0.000 0.927 239 K CA 0.901 57.191 56.287 0.005 0.000 0.706 239 K CB -1.238 31.259 32.500 -0.005 0.000 1.418 239 K HN 0.265 nan 8.250 nan 0.000 0.459 240 D N -0.832 119.576 120.400 0.015 0.000 2.527 240 D HA 0.230 4.870 4.640 0.001 0.000 0.242 240 D C -1.988 174.324 176.300 0.020 0.000 1.285 240 D CA -1.753 52.256 54.000 0.016 0.000 0.886 240 D CB 1.196 42.004 40.800 0.014 0.000 1.402 240 D HN -0.153 nan 8.370 nan 0.000 0.528 241 P HA -0.105 nan 4.420 nan 0.000 0.217 241 P C 1.129 178.443 177.300 0.022 0.000 1.151 241 P CA 0.943 64.058 63.100 0.025 0.000 0.849 241 P CB 0.393 32.110 31.700 0.028 0.000 0.787 242 S N -1.164 114.550 115.700 0.024 0.000 2.607 242 S HA -0.031 4.440 4.470 0.001 0.000 0.224 242 S C 1.640 176.255 174.600 0.026 0.000 0.969 242 S CA 0.937 59.154 58.200 0.027 0.000 0.927 242 S CB -0.754 62.463 63.200 0.028 0.000 0.772 242 S HN 0.278 nan 8.310 nan 0.000 0.533 243 S N 0.350 116.064 115.700 0.022 0.000 2.575 243 S HA 0.184 4.654 4.470 0.001 0.000 0.215 243 S C 0.322 174.935 174.600 0.022 0.000 0.966 243 S CA -0.393 57.821 58.200 0.022 0.000 0.911 243 S CB -0.052 63.160 63.200 0.020 0.000 0.780 243 S HN 0.093 nan 8.310 nan 0.000 0.514 244 V N 2.693 122.617 119.914 0.017 0.000 2.370 244 V HA 0.412 4.533 4.120 0.001 0.000 0.279 244 V C -0.539 175.557 176.094 0.003 0.000 1.029 244 V CA -0.769 61.536 62.300 0.008 0.000 0.870 244 V CB 1.402 33.222 31.823 -0.005 0.000 0.984 244 V HN 0.306 nan 8.190 nan 0.000 0.451 245 D N 4.462 124.870 120.400 0.013 0.000 2.473 245 D HA 0.354 4.995 4.640 0.001 0.000 0.226 245 D C 1.025 177.327 176.300 0.004 0.000 1.089 245 D CA -0.246 53.766 54.000 0.021 0.000 0.883 245 D CB 1.093 41.918 40.800 0.042 0.000 1.029 245 D HN 0.434 nan 8.370 nan 0.000 0.517 246 I N 2.796 123.328 120.570 -0.063 0.000 2.163 246 I HA -0.313 3.858 4.170 0.001 0.000 0.243 246 I C 2.235 178.361 176.117 0.014 0.000 1.085 246 I CA 1.042 62.273 61.300 -0.116 0.000 1.347 246 I CB -0.002 37.729 38.000 -0.447 0.000 1.044 246 I HN 0.301 nan 8.210 nan 0.000 0.408 247 K N 0.745 121.199 120.400 0.090 0.000 2.103 247 K HA -0.242 4.079 4.320 0.001 0.000 0.207 247 K C 2.168 178.834 176.600 0.110 0.000 1.048 247 K CA 1.394 57.771 56.287 0.150 0.000 0.930 247 K CB -0.227 32.386 32.500 0.188 0.000 0.716 247 K HN 0.233 nan 8.250 nan 0.000 0.444 248 K N 1.142 121.594 120.400 0.086 0.000 2.097 248 K HA -0.116 4.205 4.320 0.001 0.000 0.206 248 K C 1.974 178.627 176.600 0.089 0.000 1.049 248 K CA 0.952 57.286 56.287 0.079 0.000 0.933 248 K CB 0.107 32.647 32.500 0.065 0.000 0.717 248 K HN -0.078 nan 8.250 nan 0.000 0.442 249 V N 1.422 121.384 119.914 0.079 0.000 2.261 249 V HA -0.249 3.871 4.120 0.001 0.000 0.246 249 V C 2.246 178.409 176.094 0.116 0.000 1.047 249 V CA 1.494 63.849 62.300 0.092 0.000 1.015 249 V CB -0.532 31.328 31.823 0.063 0.000 0.642 249 V HN 0.338 nan 8.190 nan 0.000 0.446 250 L N -0.252 121.037 121.223 0.109 0.000 2.013 250 L HA -0.198 4.143 4.340 0.001 0.000 0.212 250 L C 2.234 179.191 176.870 0.145 0.000 1.073 250 L CA 1.915 56.834 54.840 0.130 0.000 0.753 250 L CB -0.697 41.450 42.059 0.146 0.000 0.890 250 L HN 0.211 nan 8.230 nan 0.000 0.432 251 L N -0.886 120.415 121.223 0.129 0.000 2.046 251 L HA -0.228 4.113 4.340 0.001 0.000 0.208 251 L C 2.568 179.525 176.870 0.143 0.000 1.077 251 L CA 1.511 56.422 54.840 0.119 0.000 0.747 251 L CB -0.517 41.596 42.059 0.090 0.000 0.896 251 L HN 0.337 nan 8.230 nan 0.000 0.432 252 E N 0.364 120.660 120.200 0.160 0.000 2.085 252 E HA -0.251 4.100 4.350 0.001 0.000 0.194 252 E C 2.197 179.004 176.600 0.345 0.000 0.994 252 E CA 1.631 58.162 56.400 0.218 0.000 0.801 252 E CB -0.143 29.689 29.700 0.219 0.000 0.743 252 E HN 0.336 nan 8.360 nan 0.000 0.453 253 M N -0.512 119.276 119.600 0.313 0.000 2.159 253 M HA -0.096 4.385 4.480 0.001 0.000 0.263 253 M C 2.206 178.742 176.300 0.393 0.000 1.063 253 M CA 1.410 56.933 55.300 0.372 0.000 1.110 253 M CB -0.127 32.601 32.600 0.213 0.000 1.374 253 M HN -0.016 nan 8.290 nan 0.000 0.411 254 R N 0.121 120.791 120.500 0.283 0.000 2.316 254 R HA -0.043 4.298 4.340 0.001 0.000 0.202 254 R C 1.807 178.333 176.300 0.377 0.000 1.029 254 R CA 0.630 56.902 56.100 0.285 0.000 1.018 254 R CB -0.054 30.369 30.300 0.204 0.000 0.888 254 R HN 0.361 nan 8.270 nan 0.000 0.471 255 K N -0.495 120.059 120.400 0.257 0.000 2.209 255 K HA -0.101 4.220 4.320 0.001 0.000 0.204 255 K C 0.922 177.621 176.600 0.165 0.000 1.048 255 K CA 1.227 57.595 56.287 0.136 0.000 0.940 255 K CB 0.112 32.421 32.500 -0.317 0.000 0.729 255 K HN 0.149 nan 8.250 nan 0.000 0.451 256 F N -0.387 119.828 119.950 0.441 0.000 2.678 256 F HA 0.218 4.745 4.527 0.001 0.000 0.291 256 F C 0.772 176.671 175.800 0.165 0.000 1.123 256 F CA -0.318 57.859 58.000 0.295 0.000 1.395 256 F CB 0.571 39.668 39.000 0.161 0.000 1.121 256 F HN -0.219 nan 8.300 nan 0.000 0.592 257 R N 1.106 121.759 120.500 0.255 0.000 2.566 257 R HA 0.405 4.746 4.340 0.001 0.000 0.271 257 R C -0.746 175.461 176.300 -0.155 0.000 1.071 257 R CA -0.817 55.172 56.100 -0.186 0.000 0.915 257 R CB 1.428 31.681 30.300 -0.079 0.000 1.228 257 R HN 0.106 nan 8.270 nan 0.000 0.449 258 M N 2.063 121.385 119.600 -0.463 0.000 2.252 258 M HA 0.274 4.754 4.480 0.001 0.000 0.329 258 M C 0.898 177.193 176.300 -0.009 0.000 1.101 258 M CA 1.406 56.648 55.300 -0.097 0.000 1.117 258 M CB 0.426 32.966 32.600 -0.100 0.000 1.563 258 M HN 0.842 nan 8.290 nan 0.000 0.445 259 G N 2.594 111.431 108.800 0.063 0.000 2.168 259 G HA2 -0.225 3.736 3.960 0.001 0.000 0.257 259 G HA3 -0.225 3.736 3.960 0.001 0.000 0.257 259 G C -0.053 174.894 174.900 0.078 0.000 0.997 259 G CA 0.163 45.304 45.100 0.068 0.000 0.708 259 G HN 0.799 nan 8.290 nan 0.000 0.520 260 L N 0.521 121.793 121.223 0.081 0.000 2.513 260 L HA 0.341 4.682 4.340 0.001 0.000 0.272 260 L C 1.461 178.408 176.870 0.129 0.000 1.187 260 L CA 0.088 54.974 54.840 0.076 0.000 0.895 260 L CB 0.041 42.151 42.059 0.085 0.000 1.147 260 L HN 0.351 nan 8.230 nan 0.000 0.483 261 I N 2.723 123.348 120.570 0.092 0.000 8.706 261 I HA -0.263 3.908 4.170 0.001 0.000 0.126 261 I C 0.485 176.721 176.117 0.198 0.000 1.859 261 I CA 0.220 61.594 61.300 0.123 0.000 2.041 261 I CB -0.320 37.793 38.000 0.188 0.000 3.877 261 I HN 0.829 nan 8.210 nan 0.000 0.170 262 Q N 2.708 122.544 119.800 0.060 0.000 2.316 262 Q HA 0.164 4.505 4.340 0.001 0.000 0.235 262 Q C 0.619 176.632 176.000 0.021 0.000 0.863 262 Q CA 1.423 57.297 55.803 0.118 0.000 0.939 262 Q CB 1.161 29.893 28.738 -0.009 0.000 1.108 262 Q HN 0.887 nan 8.270 nan 0.000 0.522 263 T N -4.525 109.869 114.554 -0.267 0.000 2.906 263 T HA 0.686 5.037 4.350 0.001 0.000 0.295 263 T C 0.941 175.114 174.700 -0.877 0.000 1.075 263 T CA -0.109 61.708 62.100 -0.473 0.000 1.005 263 T CB 1.764 70.549 68.868 -0.139 0.000 1.136 263 T HN -0.065 nan 8.240 nan 0.000 0.498 264 A N 0.939 123.310 122.820 -0.750 0.000 1.917 264 A HA -0.095 4.226 4.320 0.001 0.000 0.219 264 A C 1.925 179.354 177.584 -0.258 0.000 1.182 264 A CA 2.330 54.144 52.037 -0.372 0.000 0.633 264 A CB -1.319 17.669 19.000 -0.022 0.000 0.819 264 A HN 0.967 nan 8.150 nan 0.000 0.448 265 D N -0.982 119.277 120.400 -0.234 0.000 2.178 265 D HA -0.131 4.509 4.640 0.001 0.000 0.202 265 D C 2.162 178.361 176.300 -0.169 0.000 0.974 265 D CA 1.298 55.159 54.000 -0.232 0.000 0.841 265 D CB -0.190 40.522 40.800 -0.147 0.000 0.953 265 D HN 0.593 nan 8.370 nan 0.000 0.478 266 Q N -0.669 119.052 119.800 -0.131 0.000 2.124 266 Q HA -0.148 4.193 4.340 0.001 0.000 0.202 266 Q C 2.093 178.099 176.000 0.010 0.000 0.977 266 Q CA 0.838 56.620 55.803 -0.035 0.000 0.850 266 Q CB -0.094 28.626 28.738 -0.030 0.000 0.901 266 Q HN 0.304 nan 8.270 nan 0.000 0.429 267 L N 0.706 121.906 121.223 -0.038 0.000 2.027 267 L HA -0.151 4.190 4.340 0.001 0.000 0.206 267 L C 2.352 179.246 176.870 0.041 0.000 1.074 267 L CA 1.709 56.616 54.840 0.112 0.000 0.745 267 L CB -0.408 41.810 42.059 0.266 0.000 0.898 267 L HN 0.022 nan 8.230 nan 0.000 0.433 268 R N -1.358 118.892 120.500 -0.417 0.000 2.091 268 R HA -0.262 4.079 4.340 0.001 0.000 0.238 268 R C 2.366 178.542 176.300 -0.207 0.000 1.136 268 R CA 2.119 57.699 56.100 -0.866 0.000 0.959 268 R CB -0.622 28.840 30.300 -1.398 0.000 0.856 268 R HN 0.453 nan 8.270 nan 0.000 0.437 269 F N 1.135 120.934 119.950 -0.252 0.000 2.134 269 F HA -0.191 4.336 4.527 0.001 0.000 0.299 269 F C 2.268 177.939 175.800 -0.215 0.000 1.097 269 F CA 1.879 59.740 58.000 -0.232 0.000 1.264 269 F CB -0.197 38.629 39.000 -0.289 0.000 1.001 269 F HN -0.003 nan 8.300 nan 0.000 0.479 270 S N -0.151 115.528 115.700 -0.035 0.000 2.359 270 S HA -0.280 4.191 4.470 0.001 0.000 0.223 270 S C 1.735 176.257 174.600 -0.131 0.000 1.039 270 S CA 1.794 59.934 58.200 -0.100 0.000 1.042 270 S CB -1.027 62.192 63.200 0.031 0.000 0.915 270 S HN 0.463 nan 8.310 nan 0.000 0.439 271 Y N 1.321 121.561 120.300 -0.100 0.000 2.040 271 Y HA -0.199 4.352 4.550 0.001 0.000 0.275 271 Y C 2.396 178.113 175.900 -0.305 0.000 1.171 271 Y CA 1.187 59.253 58.100 -0.057 0.000 1.123 271 Y CB -0.865 37.747 38.460 0.254 0.000 0.963 271 Y HN 0.111 nan 8.280 nan 0.000 0.493 272 L N -0.205 120.834 121.223 -0.305 0.000 1.991 272 L HA -0.333 4.008 4.340 0.001 0.000 0.221 272 L C 2.526 179.074 176.870 -0.537 0.000 1.079 272 L CA 2.281 56.786 54.840 -0.558 0.000 0.778 272 L CB -1.630 40.027 42.059 -0.671 0.000 0.893 272 L HN 0.277 nan 8.230 nan 0.000 0.437 273 A N -1.720 120.682 122.820 -0.696 0.000 1.933 273 A HA -0.146 4.174 4.320 0.001 0.000 0.218 273 A C 2.326 179.737 177.584 -0.289 0.000 1.175 273 A CA 1.949 53.639 52.037 -0.579 0.000 0.628 273 A CB -0.864 17.733 19.000 -0.672 0.000 0.814 273 A HN 0.293 nan 8.150 nan 0.000 0.444 274 V N 0.058 119.837 119.914 -0.226 0.000 2.323 274 V HA -0.234 3.887 4.120 0.001 0.000 0.244 274 V C 2.409 178.453 176.094 -0.083 0.000 1.041 274 V CA 1.882 64.113 62.300 -0.115 0.000 1.025 274 V CB -0.708 31.040 31.823 -0.125 0.000 0.656 274 V HN 0.563 nan 8.190 nan 0.000 0.451 275 I N 0.311 120.805 120.570 -0.126 0.000 2.163 275 I HA -0.287 3.883 4.170 0.001 0.000 0.243 275 I C 2.636 178.723 176.117 -0.052 0.000 1.085 275 I CA 2.071 63.317 61.300 -0.090 0.000 1.347 275 I CB -0.326 37.583 38.000 -0.151 0.000 1.044 275 I HN 0.363 nan 8.210 nan 0.000 0.408 276 E N 1.241 121.382 120.200 -0.100 0.000 2.106 276 E HA -0.146 4.205 4.350 0.001 0.000 0.192 276 E C 2.140 178.826 176.600 0.143 0.000 0.984 276 E CA 1.554 57.947 56.400 -0.011 0.000 0.806 276 E CB -0.442 29.186 29.700 -0.121 0.000 0.750 276 E HN 0.403 nan 8.360 nan 0.000 0.458 277 G N 0.062 108.897 108.800 0.058 0.000 2.448 277 G HA2 -0.162 3.799 3.960 0.001 0.000 0.218 277 G HA3 -0.162 3.799 3.960 0.001 0.000 0.218 277 G C 1.672 176.784 174.900 0.354 0.000 1.135 277 G CA 0.677 45.914 45.100 0.227 0.000 0.784 277 G HN 0.425 nan 8.290 nan 0.000 0.543 278 A N 0.991 123.931 122.820 0.200 0.000 1.986 278 A HA -0.101 4.220 4.320 0.001 0.000 0.220 278 A C 2.264 179.952 177.584 0.174 0.000 1.171 278 A CA 2.054 54.188 52.037 0.162 0.000 0.640 278 A CB -0.354 18.696 19.000 0.083 0.000 0.811 278 A HN 0.412 nan 8.150 nan 0.000 0.451 279 K N -1.630 118.892 120.400 0.203 0.000 2.032 279 K HA -0.154 4.167 4.320 0.001 0.000 0.209 279 K C 1.796 178.487 176.600 0.153 0.000 1.048 279 K CA 1.725 58.103 56.287 0.153 0.000 0.927 279 K CB -0.372 32.220 32.500 0.153 0.000 0.712 279 K HN 0.546 nan 8.250 nan 0.000 0.441 280 F N 1.893 121.913 119.950 0.117 0.000 2.102 280 F HA -0.221 4.307 4.527 0.001 0.000 0.298 280 F C 1.893 177.772 175.800 0.132 0.000 1.105 280 F CA 1.173 59.230 58.000 0.094 0.000 1.239 280 F CB -0.072 39.044 39.000 0.194 0.000 0.991 280 F HN -0.111 nan 8.300 nan 0.000 0.474 281 I N 0.454 121.190 120.570 0.278 0.000 2.151 281 I HA -0.313 3.858 4.170 0.001 0.000 0.243 281 I C 2.032 178.118 176.117 -0.051 0.000 1.080 281 I CA 1.489 62.858 61.300 0.115 0.000 1.339 281 I CB -1.307 36.801 38.000 0.181 0.000 1.039 281 I HN 0.261 nan 8.210 nan 0.000 0.409 282 M N -0.034 119.557 119.600 -0.016 0.000 2.691 282 M HA 0.160 4.640 4.480 0.001 0.000 0.227 282 M C 1.342 177.589 176.300 -0.088 0.000 1.120 282 M CA 0.540 55.816 55.300 -0.040 0.000 1.034 282 M CB -1.125 31.473 32.600 -0.003 0.000 1.675 282 M HN 0.486 nan 8.290 nan 0.000 0.514 283 G N 0.338 109.035 108.800 -0.172 0.000 2.154 283 G HA2 -0.169 3.791 3.960 0.001 0.000 0.186 283 G HA3 -0.169 3.791 3.960 0.001 0.000 0.186 283 G C -0.159 174.642 174.900 -0.165 0.000 1.000 283 G CA -0.140 44.845 45.100 -0.192 0.000 0.664 283 G HN 0.428 nan 8.290 nan 0.000 0.513 284 D N 1.607 121.920 120.400 -0.145 0.000 2.494 284 D HA 0.486 5.127 4.640 0.001 0.000 0.217 284 D C 1.918 178.155 176.300 -0.105 0.000 1.153 284 D CA 0.411 54.351 54.000 -0.099 0.000 0.954 284 D CB 0.452 41.217 40.800 -0.057 0.000 1.034 284 D HN 0.259 nan 8.370 nan 0.000 0.518 285 S N 1.782 117.420 115.700 -0.104 0.000 2.380 285 S HA -0.300 4.171 4.470 0.001 0.000 0.229 285 S C 2.019 176.587 174.600 -0.052 0.000 1.043 285 S CA 1.581 59.763 58.200 -0.031 0.000 1.038 285 S CB -0.590 62.590 63.200 -0.032 0.000 0.872 285 S HN 0.485 nan 8.310 nan 0.000 0.456 286 S N 2.591 118.229 115.700 -0.103 0.000 2.399 286 S HA -0.106 4.364 4.470 0.001 0.000 0.231 286 S C 2.023 176.464 174.600 -0.265 0.000 1.022 286 S CA 1.113 59.230 58.200 -0.137 0.000 0.983 286 S CB -1.295 61.842 63.200 -0.105 0.000 0.803 286 S HN 0.807 nan 8.310 nan 0.000 0.480 287 V N -0.008 119.677 119.914 -0.382 0.000 2.759 287 V HA -0.136 3.985 4.120 0.001 0.000 0.256 287 V C 2.670 177.938 176.094 -1.376 0.000 1.080 287 V CA 1.795 63.657 62.300 -0.729 0.000 1.101 287 V CB -1.489 29.936 31.823 -0.663 0.000 0.698 287 V HN 0.535 nan 8.190 nan 0.000 0.477 288 Q N 0.378 119.552 119.800 -1.043 0.000 2.084 288 Q HA -0.226 4.115 4.340 0.001 0.000 0.202 288 Q C 2.058 177.798 176.000 -0.433 0.000 0.978 288 Q CA 2.099 57.361 55.803 -0.902 0.000 0.844 288 Q CB -0.124 28.333 28.738 -0.470 0.000 0.898 288 Q HN 0.704 nan 8.270 nan 0.000 0.426 289 D N 0.009 120.233 120.400 -0.293 0.000 2.117 289 D HA -0.161 4.480 4.640 0.001 0.000 0.198 289 D C 1.905 178.127 176.300 -0.130 0.000 0.982 289 D CA 1.055 54.968 54.000 -0.146 0.000 0.828 289 D CB -0.046 40.694 40.800 -0.101 0.000 0.967 289 D HN 0.404 nan 8.370 nan 0.000 0.464 290 Q N -0.194 119.475 119.800 -0.218 0.000 2.061 290 Q HA -0.168 4.173 4.340 0.001 0.000 0.204 290 Q C 2.309 178.312 176.000 0.006 0.000 0.984 290 Q CA 1.157 56.883 55.803 -0.128 0.000 0.846 290 Q CB -0.117 28.521 28.738 -0.168 0.000 0.902 290 Q HN 0.401 nan 8.270 nan 0.000 0.421 291 W N 1.268 122.508 121.300 -0.101 0.000 2.335 291 W HA -0.153 4.507 4.660 0.001 0.000 0.311 291 W C 2.107 178.579 176.519 -0.079 0.000 1.213 291 W CA 0.791 58.067 57.345 -0.115 0.000 1.274 291 W CB -1.026 28.327 29.460 -0.178 0.000 1.148 291 W HN 0.208 nan 8.180 nan 0.000 0.498 292 K N 0.332 120.829 120.400 0.160 0.000 2.032 292 K HA -0.213 4.108 4.320 0.001 0.000 0.209 292 K C 1.936 178.586 176.600 0.084 0.000 1.048 292 K CA 1.738 58.101 56.287 0.126 0.000 0.927 292 K CB -0.121 32.430 32.500 0.086 0.000 0.712 292 K HN -0.154 nan 8.250 nan 0.000 0.441 293 E N 0.773 120.999 120.200 0.044 0.000 2.023 293 E HA -0.187 4.164 4.350 0.001 0.000 0.196 293 E C 2.012 178.576 176.600 -0.060 0.000 1.003 293 E CA 0.949 57.365 56.400 0.026 0.000 0.809 293 E CB -0.357 29.358 29.700 0.024 0.000 0.755 293 E HN 0.190 nan 8.360 nan 0.000 0.449 294 L N 1.347 122.520 121.223 -0.083 0.000 2.261 294 L HA -0.153 4.188 4.340 0.001 0.000 0.216 294 L C 2.364 178.922 176.870 -0.520 0.000 1.114 294 L CA 1.741 56.442 54.840 -0.232 0.000 0.777 294 L CB -1.020 41.003 42.059 -0.060 0.000 0.910 294 L HN 0.119 nan 8.230 nan 0.000 0.440 295 S N -2.276 113.252 115.700 -0.286 0.000 2.527 295 S HA -0.087 4.384 4.470 0.001 0.000 0.222 295 S C 0.652 175.145 174.600 -0.179 0.000 0.985 295 S CA 0.242 58.288 58.200 -0.256 0.000 0.921 295 S CB -0.737 62.494 63.200 0.053 0.000 0.772 295 S HN 0.642 nan 8.310 nan 0.000 0.529 296 H N 1.560 120.683 119.070 0.088 0.000 2.713 296 H HA -0.157 4.399 4.556 0.001 0.000 0.311 296 H C 0.976 176.402 175.328 0.164 0.000 1.175 296 H CA 0.747 56.849 56.048 0.091 0.000 1.143 296 H CB -2.168 27.619 29.762 0.042 0.000 1.434 296 H HN 0.867 nan 8.280 nan 0.000 0.418 297 E N -0.222 120.158 120.200 0.299 0.000 2.409 297 E HA -0.084 4.266 4.350 0.001 0.000 0.198 297 E C 0.329 176.989 176.600 0.100 0.000 1.024 297 E CA 0.811 57.381 56.400 0.283 0.000 0.861 297 E CB 0.365 30.245 29.700 0.300 0.000 0.788 297 E HN 0.474 nan 8.360 nan 0.000 0.521 298 D N 0.000 120.464 120.400 0.106 0.000 6.856 298 D HA 0.000 4.641 4.640 0.001 0.000 0.175 298 D CA 0.000 54.031 54.000 0.052 0.000 0.868 298 D CB 0.000 40.831 40.800 0.052 0.000 0.688 298 D HN 0.000 nan 8.370 nan 0.000 0.683