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 1g7f_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 DMRKFRMGLI QTADQLRFSY LAVIEGAKFI MGDSSVQDQW KELSHED VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.678 176.600 0.129 0.000 1.382 2 E CA 0.000 56.449 56.400 0.082 0.000 0.976 2 E CB 0.000 29.744 29.700 0.073 0.000 0.812 3 M N 1.805 121.491 119.600 0.143 0.000 2.229 3 M HA 0.061 4.543 4.480 0.003 0.000 0.264 3 M C 0.897 177.393 176.300 0.327 0.000 1.063 3 M CA 1.440 56.890 55.300 0.251 0.000 1.114 3 M CB -0.157 32.528 32.600 0.143 0.000 1.387 3 M HN 0.512 nan 8.290 nan 0.000 0.420 4 E N 1.642 121.968 120.200 0.211 0.000 2.072 4 E HA -0.135 4.217 4.350 0.003 0.000 0.191 4 E C 2.040 178.778 176.600 0.229 0.000 0.985 4 E CA 1.413 57.938 56.400 0.207 0.000 0.801 4 E CB -0.082 29.686 29.700 0.115 0.000 0.750 4 E HN 0.627 nan 8.360 nan 0.000 0.452 5 K N 0.802 121.297 120.400 0.159 0.000 2.057 5 K HA -0.161 4.161 4.320 0.003 0.000 0.206 5 K C 2.207 178.871 176.600 0.105 0.000 1.050 5 K CA 1.010 57.366 56.287 0.115 0.000 0.935 5 K CB -0.037 32.508 32.500 0.075 0.000 0.715 5 K HN 0.107 nan 8.250 nan 0.000 0.439 6 E N 0.576 120.859 120.200 0.138 0.000 2.051 6 E HA -0.211 4.141 4.350 0.003 0.000 0.192 6 E C 1.873 178.476 176.600 0.004 0.000 0.991 6 E CA 0.948 57.395 56.400 0.079 0.000 0.799 6 E CB -0.109 29.692 29.700 0.169 0.000 0.748 6 E HN 0.232 nan 8.360 nan 0.000 0.449 7 F N 1.986 121.963 119.950 0.045 0.000 2.065 7 F HA -0.262 4.266 4.527 0.002 0.000 0.298 7 F C 2.269 178.071 175.800 0.005 0.000 1.112 7 F CA 2.319 60.341 58.000 0.036 0.000 1.212 7 F CB -0.219 38.922 39.000 0.236 0.000 0.975 7 F HN 0.059 nan 8.300 nan 0.000 0.476 8 E N -0.385 119.898 120.200 0.139 0.000 2.077 8 E HA -0.256 4.096 4.350 0.003 0.000 0.193 8 E C 2.256 178.772 176.600 -0.140 0.000 0.989 8 E CA 1.370 57.781 56.400 0.018 0.000 0.800 8 E CB -0.186 29.595 29.700 0.136 0.000 0.746 8 E HN 0.616 nan 8.360 nan 0.000 0.452 9 Q N 0.155 119.873 119.800 -0.137 0.000 2.061 9 Q HA -0.199 4.143 4.340 0.003 0.000 0.204 9 Q C 2.352 178.171 176.000 -0.302 0.000 0.984 9 Q CA 1.696 57.397 55.803 -0.171 0.000 0.846 9 Q CB -0.144 28.511 28.738 -0.139 0.000 0.902 9 Q HN 0.401 nan 8.270 nan 0.000 0.421 10 I N 0.551 120.825 120.570 -0.493 0.000 2.179 10 I HA -0.274 3.897 4.170 0.003 0.000 0.242 10 I C 2.002 177.628 176.117 -0.818 0.000 1.088 10 I CA 1.244 62.064 61.300 -0.799 0.000 1.357 10 I CB -0.263 36.892 38.000 -1.407 0.000 1.051 10 I HN 0.188 nan 8.210 nan 0.000 0.409 11 D N 1.067 121.035 120.400 -0.720 0.000 2.092 11 D HA -0.195 4.446 4.640 0.003 0.000 0.193 11 D C 2.169 178.359 176.300 -0.183 0.000 0.994 11 D CA 1.500 55.298 54.000 -0.336 0.000 0.828 11 D CB 0.043 40.644 40.800 -0.333 0.000 0.963 11 D HN 0.130 nan 8.370 nan 0.000 0.450 12 K N -0.454 119.846 120.400 -0.168 0.000 2.211 12 K HA -0.041 4.281 4.320 0.003 0.000 0.203 12 K C 1.841 178.379 176.600 -0.102 0.000 1.050 12 K CA 1.178 57.409 56.287 -0.094 0.000 0.945 12 K CB 0.023 32.483 32.500 -0.066 0.000 0.732 12 K HN 0.160 nan 8.250 nan 0.000 0.451 13 S N -0.482 115.125 115.700 -0.156 0.000 2.575 13 S HA 0.113 4.584 4.470 0.003 0.000 0.215 13 S C 1.125 175.645 174.600 -0.133 0.000 0.966 13 S CA 0.140 58.258 58.200 -0.136 0.000 0.911 13 S CB 0.301 63.408 63.200 -0.156 0.000 0.780 13 S HN 0.349 nan 8.310 nan 0.000 0.514 14 G N 1.062 109.777 108.800 -0.141 0.000 2.323 14 G HA2 -0.242 3.719 3.960 0.003 0.000 0.292 14 G HA3 -0.242 3.719 3.960 0.003 0.000 0.292 14 G C 0.310 175.140 174.900 -0.116 0.000 1.040 14 G CA 0.359 45.409 45.100 -0.084 0.000 0.942 14 G HN 0.623 nan 8.290 nan 0.000 0.506 15 S N -1.429 114.110 115.700 -0.269 0.000 2.575 15 S HA 0.238 4.710 4.470 0.003 0.000 0.237 15 S C 1.546 175.989 174.600 -0.262 0.000 0.975 15 S CA 0.014 58.066 58.200 -0.246 0.000 0.960 15 S CB -0.090 62.940 63.200 -0.284 0.000 0.822 15 S HN 0.598 nan 8.310 nan 0.000 0.472 16 W N 2.228 123.478 121.300 -0.082 0.000 2.338 16 W HA -0.193 4.468 4.660 0.002 0.000 0.304 16 W C 2.584 179.121 176.519 0.031 0.000 1.212 16 W CA 1.050 58.360 57.345 -0.059 0.000 1.264 16 W CB -0.291 29.116 29.460 -0.087 0.000 1.142 16 W HN 0.386 nan 8.180 nan 0.000 0.512 17 A N 0.351 123.316 122.820 0.241 0.000 1.902 17 A HA -0.124 4.198 4.320 0.003 0.000 0.217 17 A C 2.020 179.705 177.584 0.169 0.000 1.181 17 A CA 2.361 54.527 52.037 0.214 0.000 0.623 17 A CB -1.264 17.820 19.000 0.139 0.000 0.818 17 A HN 0.227 nan 8.150 nan 0.000 0.443 18 A N -0.044 122.822 122.820 0.077 0.000 1.898 18 A HA -0.025 4.296 4.320 0.003 0.000 0.216 18 A C 2.046 179.655 177.584 0.042 0.000 1.181 18 A CA 1.481 53.536 52.037 0.029 0.000 0.620 18 A CB -0.463 18.521 19.000 -0.026 0.000 0.819 18 A HN 0.423 nan 8.150 nan 0.000 0.442 19 I N -1.563 119.034 120.570 0.044 0.000 2.226 19 I HA -0.223 3.949 4.170 0.003 0.000 0.245 19 I C 2.456 178.679 176.117 0.178 0.000 1.100 19 I CA 1.659 63.003 61.300 0.073 0.000 1.374 19 I CB -1.243 36.773 38.000 0.027 0.000 1.057 19 I HN 0.549 nan 8.210 nan 0.000 0.413 20 Y N 1.845 122.228 120.300 0.139 0.000 2.200 20 Y HA -0.272 4.279 4.550 0.002 0.000 0.290 20 Y C 2.837 178.803 175.900 0.110 0.000 1.137 20 Y CA 2.007 60.198 58.100 0.151 0.000 1.163 20 Y CB -0.464 38.099 38.460 0.172 0.000 0.988 20 Y HN 0.211 nan 8.280 nan 0.000 0.518 21 Q N -0.058 119.734 119.800 -0.014 0.000 2.084 21 Q HA -0.219 4.123 4.340 0.003 0.000 0.202 21 Q C 1.518 177.479 176.000 -0.065 0.000 0.978 21 Q CA 2.070 57.825 55.803 -0.081 0.000 0.844 21 Q CB -0.133 28.607 28.738 0.003 0.000 0.898 21 Q HN 0.450 nan 8.270 nan 0.000 0.426 22 D N 0.316 120.707 120.400 -0.014 0.000 2.117 22 D HA -0.134 4.507 4.640 0.003 0.000 0.197 22 D C 1.837 178.154 176.300 0.028 0.000 0.987 22 D CA 1.057 55.074 54.000 0.028 0.000 0.829 22 D CB -0.148 40.672 40.800 0.033 0.000 0.961 22 D HN 0.355 nan 8.370 nan 0.000 0.460 23 I N 0.554 121.115 120.570 -0.015 0.000 2.226 23 I HA -0.224 3.947 4.170 0.003 0.000 0.245 23 I C 2.510 178.578 176.117 -0.082 0.000 1.100 23 I CA 0.932 62.221 61.300 -0.018 0.000 1.374 23 I CB -0.068 37.948 38.000 0.028 0.000 1.057 23 I HN -0.079 nan 8.210 nan 0.000 0.413 24 R N -0.441 119.933 120.500 -0.210 0.000 2.081 24 R HA -0.238 4.104 4.340 0.003 0.000 0.235 24 R C 2.364 178.635 176.300 -0.048 0.000 1.131 24 R CA 1.794 57.790 56.100 -0.173 0.000 0.960 24 R CB -0.591 29.550 30.300 -0.265 0.000 0.856 24 R HN 0.425 nan 8.270 nan 0.000 0.436 25 H N 0.864 119.875 119.070 -0.098 0.000 2.389 25 H HA -0.034 4.524 4.556 0.004 0.000 0.299 25 H C 1.359 176.654 175.328 -0.054 0.000 1.081 25 H CA 1.620 57.630 56.048 -0.064 0.000 1.345 25 H CB 0.209 29.939 29.762 -0.054 0.000 1.393 25 H HN 0.225 nan 8.280 nan 0.000 0.520 26 E N 0.133 120.284 120.200 -0.082 0.000 2.371 26 E HA 0.141 4.493 4.350 0.003 0.000 0.194 26 E C 0.662 177.193 176.600 -0.115 0.000 1.012 26 E CA 0.211 56.541 56.400 -0.116 0.000 0.860 26 E CB 0.203 29.892 29.700 -0.018 0.000 0.811 26 E HN 0.486 nan 8.360 nan 0.000 0.502 27 A N 1.453 124.222 122.820 -0.084 0.000 2.520 27 A HA 0.089 4.411 4.320 0.003 0.000 0.235 27 A C 0.410 177.922 177.584 -0.119 0.000 1.065 27 A CA -0.164 51.843 52.037 -0.050 0.000 0.764 27 A CB 0.319 19.321 19.000 0.004 0.000 1.002 27 A HN 0.059 nan 8.150 nan 0.000 0.502 28 S N 1.230 116.849 115.700 -0.136 0.000 2.568 28 S HA 0.160 4.632 4.470 0.003 0.000 0.282 28 S C -0.243 174.105 174.600 -0.421 0.000 1.338 28 S CA -0.022 57.945 58.200 -0.389 0.000 1.045 28 S CB 0.226 63.133 63.200 -0.488 0.000 0.873 28 S HN 0.648 nan 8.310 nan 0.000 0.516 29 D N 1.463 121.452 120.400 -0.684 0.000 2.425 29 D HA 0.503 5.145 4.640 0.003 0.000 0.240 29 D C -1.036 174.762 176.300 -0.837 0.000 1.080 29 D CA -0.077 53.631 54.000 -0.487 0.000 0.836 29 D CB 1.014 41.641 40.800 -0.288 0.000 1.125 29 D HN 0.211 nan 8.370 nan 0.000 0.525 30 F N 1.714 121.400 119.950 -0.441 0.000 2.603 30 F HA 0.380 4.907 4.527 -0.001 0.000 0.317 30 F C -1.913 173.831 175.800 -0.094 0.000 1.066 30 F CA -2.172 55.564 58.000 -0.440 0.000 0.941 30 F CB 1.285 39.802 39.000 -0.805 0.000 1.291 30 F HN 0.026 nan 8.300 nan 0.000 0.472 31 P HA 0.121 nan 4.420 nan 0.000 0.269 31 P C -0.362 177.120 177.300 0.302 0.000 1.209 31 P CA -0.127 63.096 63.100 0.204 0.000 0.776 31 P CB 0.680 32.463 31.700 0.137 0.000 0.876 32 C N 2.170 121.616 119.300 0.244 0.000 2.760 32 C HA 0.277 4.738 4.460 0.003 0.000 0.293 32 C C 2.316 177.368 174.990 0.104 0.000 1.383 32 C CA -0.415 58.725 59.018 0.204 0.000 1.771 32 C CB -1.487 26.357 27.740 0.172 0.000 2.353 32 C HN 0.705 nan 8.230 nan 0.000 0.578 33 R N 1.347 121.900 120.500 0.088 0.000 2.097 33 R HA -0.141 4.200 4.340 0.003 0.000 0.236 33 R C 1.928 178.219 176.300 -0.016 0.000 1.135 33 R CA 1.842 57.964 56.100 0.036 0.000 0.934 33 R CB -0.320 30.004 30.300 0.041 0.000 0.846 33 R HN 0.441 nan 8.270 nan 0.000 0.431 34 V N 0.737 120.641 119.914 -0.015 0.000 2.343 34 V HA -0.234 3.888 4.120 0.003 0.000 0.247 34 V C 2.453 178.346 176.094 -0.335 0.000 1.051 34 V CA 1.885 64.125 62.300 -0.100 0.000 1.036 34 V CB -0.794 31.030 31.823 0.002 0.000 0.654 34 V HN 0.500 nan 8.190 nan 0.000 0.451 35 A N -0.527 122.112 122.820 -0.301 0.000 2.024 35 A HA -0.182 4.139 4.320 0.003 0.000 0.220 35 A C 2.080 179.480 177.584 -0.306 0.000 1.164 35 A CA 1.489 53.233 52.037 -0.489 0.000 0.643 35 A CB -0.289 18.700 19.000 -0.019 0.000 0.806 35 A HN 0.421 nan 8.150 nan 0.000 0.451 36 K N -0.641 119.666 120.400 -0.155 0.000 2.404 36 K HA 0.214 4.535 4.320 0.003 0.000 0.194 36 K C -0.180 176.361 176.600 -0.098 0.000 1.023 36 K CA -0.273 55.959 56.287 -0.091 0.000 1.094 36 K CB -0.332 32.150 32.500 -0.029 0.000 0.841 36 K HN 0.301 nan 8.250 nan 0.000 0.523 37 L N 2.282 123.419 121.223 -0.143 0.000 2.499 37 L HA 0.037 4.378 4.340 0.003 0.000 0.273 37 L C -1.365 175.449 176.870 -0.093 0.000 1.195 37 L CA -1.398 53.379 54.840 -0.106 0.000 0.882 37 L CB 0.293 42.277 42.059 -0.125 0.000 1.133 37 L HN -0.073 nan 8.230 nan 0.000 0.483 38 P HA -0.221 nan 4.420 nan 0.000 0.217 38 P C 1.173 178.451 177.300 -0.037 0.000 1.151 38 P CA 1.610 64.688 63.100 -0.037 0.000 0.849 38 P CB 0.101 31.788 31.700 -0.022 0.000 0.787 39 K N -1.386 118.989 120.400 -0.041 0.000 2.280 39 K HA -0.072 4.250 4.320 0.003 0.000 0.202 39 K C 1.163 177.744 176.600 -0.033 0.000 1.047 39 K CA 1.347 57.617 56.287 -0.028 0.000 0.942 39 K CB -0.558 31.929 32.500 -0.021 0.000 0.739 39 K HN 0.058 nan 8.250 nan 0.000 0.457 40 N N 1.053 119.700 118.700 -0.089 0.000 2.270 40 N HA 0.062 4.804 4.740 0.003 0.000 0.198 40 N C 0.514 175.998 175.510 -0.044 0.000 1.117 40 N CA 0.183 53.170 53.050 -0.105 0.000 0.845 40 N CB 0.461 38.692 38.487 -0.428 0.000 0.980 40 N HN 0.304 nan 8.380 nan 0.000 0.486 41 K N 1.282 121.663 120.400 -0.031 0.000 2.074 41 K HA -0.152 4.170 4.320 0.003 0.000 0.209 41 K C 1.179 177.792 176.600 0.020 0.000 1.048 41 K CA 1.587 57.870 56.287 -0.006 0.000 0.926 41 K CB -0.104 32.394 32.500 -0.005 0.000 0.713 41 K HN 0.288 nan 8.250 nan 0.000 0.444 42 N N 0.752 119.471 118.700 0.032 0.000 2.521 42 N HA -0.098 4.643 4.740 0.003 0.000 0.188 42 N C 0.908 176.460 175.510 0.070 0.000 1.146 42 N CA 0.654 53.728 53.050 0.041 0.000 0.893 42 N CB 0.026 38.538 38.487 0.042 0.000 0.975 42 N HN 0.149 nan 8.380 nan 0.000 0.451 43 R N -0.802 119.766 120.500 0.113 0.000 2.334 43 R HA 0.224 4.566 4.340 0.003 0.000 0.212 43 R C -0.464 175.933 176.300 0.160 0.000 0.897 43 R CA -0.149 56.056 56.100 0.175 0.000 1.056 43 R CB 0.145 30.625 30.300 0.300 0.000 1.046 43 R HN 0.177 nan 8.270 nan 0.000 0.513 44 N N 1.028 119.796 118.700 0.114 0.000 2.400 44 N HA 0.103 4.844 4.740 0.003 0.000 0.288 44 N C 0.232 175.723 175.510 -0.032 0.000 1.024 44 N CA -0.160 52.937 53.050 0.078 0.000 0.894 44 N CB 2.080 40.626 38.487 0.099 0.000 1.173 44 N HN 0.032 nan 8.380 nan 0.000 0.487 45 R N 1.927 122.354 120.500 -0.121 0.000 2.090 45 R HA -0.007 4.335 4.340 0.003 0.000 0.228 45 R C -0.406 175.579 176.300 -0.524 0.000 1.110 45 R CA 1.341 57.215 56.100 -0.377 0.000 0.973 45 R CB 0.209 30.183 30.300 -0.542 0.000 0.869 45 R HN 0.500 nan 8.270 nan 0.000 0.440 46 Y N -0.820 119.493 120.300 0.023 0.000 2.406 46 Y HA 0.380 4.930 4.550 0.000 0.000 0.340 46 Y C 0.525 176.439 175.900 0.024 0.000 0.975 46 Y CA -1.083 57.029 58.100 0.020 0.000 1.056 46 Y CB 1.807 40.276 38.460 0.015 0.000 1.210 46 Y HN -0.201 nan 8.280 nan 0.000 0.448 47 R N 0.551 121.154 120.500 0.172 0.000 2.237 47 R HA -0.095 4.246 4.340 0.003 0.000 0.219 47 R C 0.355 176.712 176.300 0.096 0.000 1.080 47 R CA 1.488 57.650 56.100 0.104 0.000 0.995 47 R CB 0.068 30.413 30.300 0.075 0.000 0.875 47 R HN 0.727 nan 8.270 nan 0.000 0.462 48 D N -0.746 119.719 120.400 0.109 0.000 2.340 48 D HA 0.008 4.649 4.640 0.003 0.000 0.217 48 D C -0.187 176.149 176.300 0.060 0.000 1.081 48 D CA 0.067 54.108 54.000 0.069 0.000 0.842 48 D CB 0.424 41.251 40.800 0.045 0.000 0.934 48 D HN -0.137 nan 8.370 nan 0.000 0.511 49 V N 0.841 120.812 119.914 0.096 0.000 2.357 49 V HA 0.415 4.537 4.120 0.003 0.000 0.281 49 V C -0.500 175.634 176.094 0.067 0.000 1.015 49 V CA -0.524 61.817 62.300 0.068 0.000 0.827 49 V CB 1.352 33.234 31.823 0.099 0.000 1.018 49 V HN 0.056 nan 8.190 nan 0.000 0.432 50 S N 6.220 121.928 115.700 0.014 0.000 2.548 50 S HA 0.690 5.162 4.470 0.003 0.000 0.286 50 S C -2.894 171.662 174.600 -0.074 0.000 1.098 50 S CA -1.184 57.033 58.200 0.029 0.000 0.930 50 S CB 2.758 65.993 63.200 0.058 0.000 1.070 50 S HN 0.568 nan 8.310 nan 0.000 0.480 51 P HA 0.346 nan 4.420 nan 0.000 0.280 51 P C -0.961 176.341 177.300 0.003 0.000 1.244 51 P CA -0.419 62.633 63.100 -0.079 0.000 0.784 51 P CB 0.219 31.927 31.700 0.014 0.000 0.913 52 F N 1.667 121.647 119.950 0.050 0.000 2.506 52 F HA 0.018 4.539 4.527 -0.011 0.000 0.351 52 F C 1.916 177.715 175.800 -0.002 0.000 1.136 52 F CA 0.182 58.214 58.000 0.053 0.000 1.298 52 F CB -0.320 38.691 39.000 0.018 0.000 1.145 52 F HN 0.323 nan 8.300 nan 0.000 0.593 53 D N 0.410 120.968 120.400 0.263 0.000 2.123 53 D HA -0.238 4.404 4.640 0.003 0.000 0.196 53 D C 2.023 178.388 176.300 0.108 0.000 0.992 53 D CA 2.177 56.272 54.000 0.158 0.000 0.833 53 D CB -0.504 40.380 40.800 0.141 0.000 0.954 53 D HN 0.803 nan 8.370 nan 0.000 0.455 54 H N 0.269 119.374 119.070 0.057 0.000 2.456 54 H HA 0.008 4.563 4.556 -0.001 0.000 0.296 54 H C 1.467 176.828 175.328 0.055 0.000 1.079 54 H CA 1.876 57.914 56.048 -0.016 0.000 1.322 54 H CB -0.183 29.456 29.762 -0.206 0.000 1.388 54 H HN 0.073 nan 8.280 nan 0.000 0.538 55 S N 0.312 115.766 115.700 -0.409 0.000 2.629 55 S HA 0.151 4.623 4.470 0.003 0.000 0.236 55 S C 0.702 175.282 174.600 -0.033 0.000 1.010 55 S CA -0.769 57.338 58.200 -0.155 0.000 0.981 55 S CB -0.038 63.062 63.200 -0.167 0.000 0.919 55 S HN 0.635 nan 8.310 nan 0.000 0.514 56 R N 1.194 121.686 120.500 -0.014 0.000 2.694 56 R HA 0.350 4.692 4.340 0.003 0.000 0.268 56 R C -0.312 175.983 176.300 -0.008 0.000 1.061 56 R CA -0.548 55.554 56.100 0.002 0.000 1.133 56 R CB 0.190 30.524 30.300 0.056 0.000 1.020 56 R HN 0.120 nan 8.270 nan 0.000 0.475 57 I N 2.305 122.843 120.570 -0.053 0.000 2.395 57 I HA 0.147 4.318 4.170 0.003 0.000 0.289 57 I C 0.304 176.385 176.117 -0.061 0.000 1.023 57 I CA -0.315 60.949 61.300 -0.061 0.000 1.350 57 I CB 1.106 39.039 38.000 -0.111 0.000 1.409 57 I HN 0.641 nan 8.210 nan 0.000 0.507 58 K N 6.636 127.034 120.400 -0.004 0.000 2.213 58 K HA 0.530 4.852 4.320 0.003 0.000 0.270 58 K C -0.564 176.054 176.600 0.030 0.000 1.002 58 K CA -0.670 55.633 56.287 0.028 0.000 0.868 58 K CB 1.784 34.335 32.500 0.085 0.000 1.093 58 K HN 0.411 nan 8.250 nan 0.000 0.454 59 L N 3.098 124.309 121.223 -0.020 0.000 2.439 59 L HA 0.115 4.457 4.340 0.003 0.000 0.269 59 L C 0.580 177.517 176.870 0.111 0.000 1.179 59 L CA -0.193 54.619 54.840 -0.046 0.000 0.828 59 L CB 0.215 42.229 42.059 -0.076 0.000 1.106 59 L HN 0.641 nan 8.230 nan 0.000 0.467 60 H N 1.652 120.733 119.070 0.018 0.000 2.638 60 H HA 0.147 4.702 4.556 -0.003 0.000 0.232 60 H C -0.287 175.058 175.328 0.029 0.000 1.756 60 H CA -0.303 55.763 56.048 0.029 0.000 1.234 60 H CB 0.163 29.953 29.762 0.047 0.000 1.616 60 H HN 0.470 nan 8.280 nan 0.000 0.510 61 Q N 1.623 121.496 119.800 0.122 0.000 2.322 61 Q HA 0.075 4.416 4.340 0.003 0.000 0.265 61 Q C 0.645 176.680 176.000 0.058 0.000 0.985 61 Q CA -0.718 55.128 55.803 0.072 0.000 0.849 61 Q CB 1.276 30.034 28.738 0.033 0.000 1.274 61 Q HN 0.464 nan 8.270 nan 0.000 0.449 62 E N 2.933 123.163 120.200 0.051 0.000 2.017 62 E HA -0.223 4.129 4.350 0.003 0.000 0.193 62 E C 1.060 177.680 176.600 0.033 0.000 0.997 62 E CA 1.767 58.191 56.400 0.040 0.000 0.804 62 E CB 0.039 29.760 29.700 0.035 0.000 0.757 62 E HN 0.843 nan 8.360 nan 0.000 0.448 63 D N 0.288 120.707 120.400 0.032 0.000 2.123 63 D HA -0.127 4.515 4.640 0.003 0.000 0.200 63 D C 0.603 176.917 176.300 0.024 0.000 0.976 63 D CA 0.827 54.844 54.000 0.028 0.000 0.831 63 D CB -0.086 40.733 40.800 0.031 0.000 0.974 63 D HN -0.033 nan 8.370 nan 0.000 0.469 64 N N 0.376 119.087 118.700 0.018 0.000 2.572 64 N HA 0.045 4.787 4.740 0.003 0.000 0.287 64 N C -1.103 174.406 175.510 -0.002 0.000 1.136 64 N CA -0.373 52.685 53.050 0.013 0.000 0.900 64 N CB 1.697 40.186 38.487 0.003 0.000 1.484 64 N HN -0.042 nan 8.380 nan 0.000 0.526 65 D N 1.681 122.099 120.400 0.031 0.000 2.328 65 D HA -0.029 4.613 4.640 0.003 0.000 0.226 65 D C 0.026 176.332 176.300 0.011 0.000 1.066 65 D CA 0.027 54.040 54.000 0.022 0.000 0.861 65 D CB -0.456 40.379 40.800 0.058 0.000 0.912 65 D HN 0.408 nan 8.370 nan 0.000 0.521 66 Y N 0.975 121.215 120.300 -0.101 0.000 2.316 66 Y HA 0.457 5.019 4.550 0.021 0.000 0.331 66 Y C -0.530 175.285 175.900 -0.142 0.000 1.083 66 Y CA -0.932 57.110 58.100 -0.097 0.000 1.206 66 Y CB 0.558 38.976 38.460 -0.070 0.000 1.195 66 Y HN 0.005 nan 8.280 nan 0.000 0.497 67 I N 6.123 126.052 120.570 -1.067 0.000 2.722 67 I HA 0.279 4.450 4.170 0.003 0.000 0.295 67 I C -1.313 174.182 176.117 -1.035 0.000 1.161 67 I CA -0.893 59.902 61.300 -0.842 0.000 1.032 67 I CB 1.628 39.393 38.000 -0.391 0.000 1.244 67 I HN 0.645 nan 8.210 nan 0.000 0.421 68 N N 6.317 124.643 118.700 -0.624 0.000 2.605 68 N HA 0.512 5.254 4.740 0.003 0.000 0.258 68 N C -1.226 174.168 175.510 -0.193 0.000 1.156 68 N CA 0.256 53.128 53.050 -0.296 0.000 1.008 68 N CB 0.371 38.827 38.487 -0.051 0.000 1.354 68 N HN 0.691 nan 8.380 nan 0.000 0.509 69 A N 1.680 124.381 122.820 -0.198 0.000 2.566 69 A HA 0.636 4.957 4.320 0.003 0.000 0.297 69 A C -1.063 176.465 177.584 -0.094 0.000 1.059 69 A CA -0.649 51.310 52.037 -0.130 0.000 0.691 69 A CB 1.129 20.032 19.000 -0.163 0.000 1.282 69 A HN 0.356 nan 8.150 nan 0.000 0.401 70 S N 0.356 116.024 115.700 -0.052 0.000 2.548 70 S HA 0.631 5.103 4.470 0.003 0.000 0.286 70 S C -1.024 173.581 174.600 0.008 0.000 1.098 70 S CA -0.521 57.669 58.200 -0.017 0.000 0.930 70 S CB 1.598 64.797 63.200 -0.001 0.000 1.070 70 S HN 1.149 nan 8.310 nan 0.000 0.480 71 L N 3.861 125.096 121.223 0.019 0.000 2.260 71 L HA 0.495 4.836 4.340 0.003 0.000 0.289 71 L C -1.162 175.692 176.870 -0.026 0.000 1.057 71 L CA -0.182 54.657 54.840 -0.002 0.000 0.811 71 L CB 0.037 42.089 42.059 -0.013 0.000 1.184 71 L HN 0.480 nan 8.230 nan 0.000 0.429 72 I N 5.609 126.144 120.570 -0.058 0.000 2.287 72 I HA 0.261 4.432 4.170 0.003 0.000 0.290 72 I C 0.217 176.111 176.117 -0.371 0.000 1.069 72 I CA -0.182 60.992 61.300 -0.209 0.000 1.237 72 I CB 0.391 38.423 38.000 0.053 0.000 1.418 72 I HN 0.632 nan 8.210 nan 0.000 0.481 73 K N 7.224 127.108 120.400 -0.859 0.000 2.299 73 K HA 0.371 4.693 4.320 0.003 0.000 0.268 73 K C -0.579 175.748 176.600 -0.455 0.000 1.075 73 K CA -0.614 55.361 56.287 -0.521 0.000 0.936 73 K CB 0.614 32.897 32.500 -0.362 0.000 1.228 73 K HN 0.337 nan 8.250 nan 0.000 0.454 74 M N 3.839 123.318 119.600 -0.202 0.000 2.261 74 M HA 0.068 4.549 4.480 0.003 0.000 0.349 74 M C 0.961 177.240 176.300 -0.034 0.000 1.305 74 M CA 0.160 55.426 55.300 -0.057 0.000 1.240 74 M CB 0.523 33.154 32.600 0.051 0.000 1.394 74 M HN 0.684 nan 8.290 nan 0.000 0.438 75 E N 2.759 122.960 120.200 0.002 0.000 2.023 75 E HA -0.234 4.117 4.350 0.003 0.000 0.196 75 E C 1.495 178.103 176.600 0.012 0.000 1.003 75 E CA 1.899 58.308 56.400 0.014 0.000 0.809 75 E CB 0.241 29.974 29.700 0.054 0.000 0.755 75 E HN 0.761 nan 8.360 nan 0.000 0.449 76 E N -0.493 119.725 120.200 0.030 0.000 2.077 76 E HA -0.200 4.152 4.350 0.003 0.000 0.193 76 E C 1.834 178.440 176.600 0.010 0.000 0.989 76 E CA 1.004 57.417 56.400 0.023 0.000 0.800 76 E CB -0.143 29.577 29.700 0.033 0.000 0.746 76 E HN 0.336 nan 8.360 nan 0.000 0.452 77 A N 0.167 122.995 122.820 0.012 0.000 2.119 77 A HA -0.106 4.215 4.320 0.003 0.000 0.217 77 A C 0.764 178.332 177.584 -0.028 0.000 1.153 77 A CA 0.843 52.881 52.037 0.002 0.000 0.692 77 A CB -0.132 18.883 19.000 0.025 0.000 0.799 77 A HN 0.430 nan 8.150 nan 0.000 0.458 78 Q N -1.918 117.858 119.800 -0.039 0.000 2.478 78 Q HA -0.202 4.140 4.340 0.003 0.000 0.286 78 Q C -0.069 175.865 176.000 -0.110 0.000 1.299 78 Q CA 1.078 56.843 55.803 -0.064 0.000 0.826 78 Q CB -1.356 27.351 28.738 -0.051 0.000 1.199 78 Q HN 0.775 nan 8.270 nan 0.000 0.451 79 R N -0.282 120.129 120.500 -0.149 0.000 2.651 79 R HA 0.631 4.973 4.340 0.003 0.000 0.278 79 R C -1.376 174.699 176.300 -0.376 0.000 1.010 79 R CA -0.352 55.575 56.100 -0.289 0.000 0.896 79 R CB 2.000 32.081 30.300 -0.365 0.000 1.211 79 R HN 0.044 nan 8.270 nan 0.000 0.456 80 S N 1.888 117.312 115.700 -0.461 0.000 2.536 80 S HA 0.635 5.107 4.470 0.003 0.000 0.298 80 S C -1.726 172.554 174.600 -0.533 0.000 1.083 80 S CA -0.458 57.517 58.200 -0.374 0.000 0.995 80 S CB 1.031 64.103 63.200 -0.214 0.000 1.058 80 S HN 0.429 nan 8.310 nan 0.000 0.488 81 Y N 0.566 120.821 120.300 -0.076 0.000 2.512 81 Y HA 0.581 5.131 4.550 0.001 0.000 0.348 81 Y C -0.326 175.544 175.900 -0.049 0.000 0.990 81 Y CA -0.888 57.190 58.100 -0.035 0.000 1.033 81 Y CB 1.063 39.528 38.460 0.009 0.000 1.259 81 Y HN 0.439 nan 8.280 nan 0.000 0.461 82 I N 4.279 124.916 120.570 0.111 0.000 2.330 82 I HA 0.319 4.490 4.170 0.003 0.000 0.289 82 I C -0.997 175.147 176.117 0.045 0.000 1.001 82 I CA -0.429 60.888 61.300 0.028 0.000 1.193 82 I CB 0.792 38.759 38.000 -0.055 0.000 1.345 82 I HN 0.342 nan 8.210 nan 0.000 0.461 83 L N 5.841 127.086 121.223 0.037 0.000 2.296 83 L HA 0.583 4.924 4.340 0.003 0.000 0.286 83 L C -0.044 176.831 176.870 0.008 0.000 1.023 83 L CA -0.219 54.642 54.840 0.033 0.000 0.812 83 L CB 1.743 43.820 42.059 0.030 0.000 1.223 83 L HN 0.521 nan 8.230 nan 0.000 0.421 84 T N 1.579 116.151 114.554 0.031 0.000 2.883 84 T HA 0.349 4.701 4.350 0.003 0.000 0.296 84 T C -0.706 174.017 174.700 0.039 0.000 1.117 84 T CA -0.584 61.521 62.100 0.008 0.000 1.006 84 T CB 1.946 70.805 68.868 -0.015 0.000 1.191 84 T HN 0.692 nan 8.240 nan 0.000 0.508 85 Q N 1.303 121.103 119.800 0.000 0.000 2.471 85 Q HA 0.534 4.876 4.340 0.003 0.000 0.223 85 Q C 0.572 176.513 176.000 -0.098 0.000 1.045 85 Q CA -0.783 55.028 55.803 0.013 0.000 0.956 85 Q CB 0.061 28.801 28.738 0.003 0.000 1.249 85 Q HN 0.735 nan 8.270 nan 0.000 0.549 86 G N 1.944 110.702 108.800 -0.070 0.000 2.343 86 G HA2 0.285 4.247 3.960 0.003 0.000 0.254 86 G HA3 0.285 4.247 3.960 0.003 0.000 0.254 86 G C -2.277 172.422 174.900 -0.334 0.000 1.277 86 G CA -0.995 43.940 45.100 -0.275 0.000 0.909 86 G HN 0.517 nan 8.290 nan 0.000 0.502 87 P HA 0.052 nan 4.420 nan 0.000 0.267 87 P C 0.111 177.277 177.300 -0.224 0.000 1.200 87 P CA 0.032 62.877 63.100 -0.425 0.000 0.772 87 P CB 0.957 32.232 31.700 -0.708 0.000 0.855 88 L N 4.630 125.766 121.223 -0.145 0.000 2.416 88 L HA 0.298 4.639 4.340 0.003 0.000 0.262 88 L C -1.111 175.725 176.870 -0.057 0.000 1.093 88 L CA -2.094 52.693 54.840 -0.088 0.000 0.801 88 L CB 0.474 42.493 42.059 -0.066 0.000 1.191 88 L HN 0.213 nan 8.230 nan 0.000 0.459 89 P HA -0.167 nan 4.420 nan 0.000 0.216 89 P C 0.667 177.963 177.300 -0.006 0.000 1.150 89 P CA 1.303 64.399 63.100 -0.007 0.000 0.843 89 P CB -0.027 31.667 31.700 -0.010 0.000 0.787 90 N N -1.586 117.102 118.700 -0.020 0.000 2.398 90 N HA -0.024 4.718 4.740 0.003 0.000 0.188 90 N C 0.736 176.172 175.510 -0.124 0.000 1.122 90 N CA 1.168 54.198 53.050 -0.033 0.000 0.866 90 N CB -0.854 37.639 38.487 0.010 0.000 0.970 90 N HN 0.188 nan 8.380 nan 0.000 0.462 91 T N -3.948 110.540 114.554 -0.109 0.000 3.132 91 T HA 0.241 4.592 4.350 0.003 0.000 0.274 91 T C 1.448 176.034 174.700 -0.190 0.000 1.011 91 T CA -0.349 61.655 62.100 -0.160 0.000 0.899 91 T CB -0.903 68.012 68.868 0.078 0.000 1.089 91 T HN 0.113 nan 8.240 nan 0.000 0.543 92 C N 1.369 120.586 119.300 -0.139 0.000 2.440 92 C HA 0.190 4.652 4.460 0.003 0.000 0.278 92 C C 3.031 177.856 174.990 -0.275 0.000 1.295 92 C CA 0.791 59.736 59.018 -0.120 0.000 1.738 92 C CB -1.310 26.535 27.740 0.173 0.000 1.987 92 C HN 0.778 nan 8.230 nan 0.000 0.492 93 G N -0.198 108.457 108.800 -0.242 0.000 2.421 93 G HA2 -0.205 3.756 3.960 0.003 0.000 0.216 93 G HA3 -0.205 3.756 3.960 0.003 0.000 0.216 93 G C 1.106 175.931 174.900 -0.126 0.000 1.171 93 G CA 0.923 45.889 45.100 -0.224 0.000 0.775 93 G HN 0.725 nan 8.290 nan 0.000 0.543 94 H N -1.100 117.943 119.070 -0.045 0.000 2.352 94 H HA -0.062 4.503 4.556 0.014 0.000 0.299 94 H C 2.219 177.466 175.328 -0.135 0.000 1.097 94 H CA 1.118 57.124 56.048 -0.071 0.000 1.311 94 H CB -0.189 29.530 29.762 -0.072 0.000 1.377 94 H HN 0.365 nan 8.280 nan 0.000 0.504 95 F N 0.509 120.316 119.950 -0.238 0.000 2.069 95 F HA -0.273 4.254 4.527 0.001 0.000 0.298 95 F C 1.670 177.182 175.800 -0.480 0.000 1.113 95 F CA 1.543 59.263 58.000 -0.467 0.000 1.214 95 F CB -0.460 38.092 39.000 -0.746 0.000 0.978 95 F HN 0.122 nan 8.300 nan 0.000 0.474 96 W N 0.791 122.013 121.300 -0.129 0.000 2.402 96 W HA -0.094 4.569 4.660 0.005 0.000 0.286 96 W C 2.559 179.017 176.519 -0.102 0.000 1.221 96 W CA 1.107 58.359 57.345 -0.155 0.000 1.257 96 W CB -0.479 28.833 29.460 -0.246 0.000 1.120 96 W HN 0.156 nan 8.180 nan 0.000 0.551 97 E N 0.766 121.015 120.200 0.081 0.000 2.077 97 E HA -0.295 4.056 4.350 0.003 0.000 0.193 97 E C 2.142 178.745 176.600 0.005 0.000 0.989 97 E CA 1.644 58.089 56.400 0.074 0.000 0.800 97 E CB -0.342 29.388 29.700 0.049 0.000 0.746 97 E HN 0.309 nan 8.360 nan 0.000 0.452 98 M N 0.300 119.815 119.600 -0.141 0.000 2.086 98 M HA -0.158 4.323 4.480 0.003 0.000 0.261 98 M C 2.104 178.277 176.300 -0.213 0.000 1.067 98 M CA 1.391 56.553 55.300 -0.230 0.000 1.116 98 M CB -0.011 32.388 32.600 -0.335 0.000 1.348 98 M HN 0.072 nan 8.290 nan 0.000 0.407 99 V N 0.321 120.074 119.914 -0.268 0.000 2.282 99 V HA -0.337 3.785 4.120 0.003 0.000 0.249 99 V C 2.174 178.278 176.094 0.017 0.000 1.057 99 V CA 2.421 64.628 62.300 -0.155 0.000 1.032 99 V CB -1.165 30.625 31.823 -0.055 0.000 0.645 99 V HN 0.778 nan 8.190 nan 0.000 0.447 100 W N 1.145 122.433 121.300 -0.020 0.000 2.332 100 W HA -0.196 4.464 4.660 -0.001 0.000 0.321 100 W C 2.436 178.929 176.519 -0.043 0.000 1.219 100 W CA 2.244 59.590 57.345 0.000 0.000 1.277 100 W CB -0.332 29.142 29.460 0.023 0.000 1.161 100 W HN 0.364 nan 8.180 nan 0.000 0.476 101 E N -0.334 119.932 120.200 0.110 0.000 2.118 101 E HA -0.264 4.087 4.350 0.003 0.000 0.195 101 E C 1.963 178.492 176.600 -0.118 0.000 0.992 101 E CA 1.236 57.601 56.400 -0.060 0.000 0.804 101 E CB -0.301 29.165 29.700 -0.390 0.000 0.741 101 E HN 0.241 nan 8.360 nan 0.000 0.458 102 Q N 0.167 119.885 119.800 -0.136 0.000 2.444 102 Q HA 0.027 4.369 4.340 0.003 0.000 0.206 102 Q C 0.099 176.030 176.000 -0.115 0.000 0.948 102 Q CA 0.309 56.047 55.803 -0.110 0.000 0.946 102 Q CB 0.321 28.986 28.738 -0.121 0.000 1.027 102 Q HN 0.230 nan 8.270 nan 0.000 0.513 103 K N 0.185 120.479 120.400 -0.175 0.000 3.160 103 K HA -0.108 4.213 4.320 0.003 0.000 0.280 103 K C -0.539 175.985 176.600 -0.127 0.000 1.154 103 K CA 0.383 56.548 56.287 -0.203 0.000 0.822 103 K CB -1.922 30.487 32.500 -0.152 0.000 1.239 103 K HN 0.088 nan 8.250 nan 0.000 0.489 104 S N 0.373 116.007 115.700 -0.110 0.000 2.560 104 S HA 0.117 4.588 4.470 0.003 0.000 0.284 104 S C 1.243 175.791 174.600 -0.086 0.000 1.327 104 S CA -0.168 57.987 58.200 -0.075 0.000 1.055 104 S CB 1.541 64.696 63.200 -0.076 0.000 0.868 104 S HN 0.439 nan 8.310 nan 0.000 0.506 105 R N 1.793 122.220 120.500 -0.123 0.000 2.279 105 R HA 0.279 4.620 4.340 0.003 0.000 0.195 105 R C 0.591 176.874 176.300 -0.028 0.000 0.905 105 R CA 0.648 56.619 56.100 -0.215 0.000 1.044 105 R CB -0.022 29.871 30.300 -0.677 0.000 1.056 105 R HN 0.659 nan 8.270 nan 0.000 0.535 106 G N -0.330 108.501 108.800 0.051 0.000 2.571 106 G HA2 0.579 4.540 3.960 0.003 0.000 0.304 106 G HA3 0.579 4.540 3.960 0.003 0.000 0.304 106 G C -1.748 173.269 174.900 0.196 0.000 1.314 106 G CA -0.519 44.702 45.100 0.202 0.000 0.975 106 G HN 0.003 nan 8.290 nan 0.000 0.485 107 V N 1.339 121.428 119.914 0.291 0.000 2.483 107 V HA 0.437 4.559 4.120 0.003 0.000 0.297 107 V C -0.380 175.844 176.094 0.217 0.000 1.027 107 V CA -0.687 61.786 62.300 0.289 0.000 0.855 107 V CB 1.670 33.782 31.823 0.483 0.000 0.995 107 V HN 0.565 nan 8.190 nan 0.000 0.424 108 V N 6.276 126.228 119.914 0.064 0.000 2.347 108 V HA 0.477 4.599 4.120 0.003 0.000 0.280 108 V C -0.043 175.899 176.094 -0.254 0.000 1.021 108 V CA -0.303 61.938 62.300 -0.099 0.000 0.847 108 V CB 1.448 33.015 31.823 -0.427 0.000 0.990 108 V HN 0.914 nan 8.190 nan 0.000 0.444 109 M N 5.865 125.283 119.600 -0.304 0.000 2.205 109 M HA 0.517 4.999 4.480 0.003 0.000 0.344 109 M C -0.493 175.652 176.300 -0.258 0.000 1.085 109 M CA -0.363 54.591 55.300 -0.577 0.000 1.001 109 M CB 1.198 33.461 32.600 -0.561 0.000 1.626 109 M HN 0.563 nan 8.290 nan 0.000 0.442 110 L N 4.718 125.748 121.223 -0.321 0.000 2.910 110 L HA 0.345 4.687 4.340 0.003 0.000 0.252 110 L C -0.137 176.675 176.870 -0.097 0.000 1.195 110 L CA -0.220 54.512 54.840 -0.180 0.000 1.003 110 L CB -0.676 41.173 42.059 -0.349 0.000 1.328 110 L HN 0.785 nan 8.230 nan 0.000 0.540 111 N N -1.291 117.420 118.700 0.017 0.000 3.157 111 N HA 0.605 5.346 4.740 0.003 0.000 0.291 111 N C -0.746 174.949 175.510 0.308 0.000 1.515 111 N CA -1.094 52.026 53.050 0.116 0.000 0.807 111 N CB 1.360 39.875 38.487 0.047 0.000 1.672 111 N HN -0.125 nan 8.380 nan 0.000 0.592 112 R N -0.303 120.353 120.500 0.260 0.000 2.732 112 R HA 0.392 4.734 4.340 0.003 0.000 0.278 112 R C 0.662 177.110 176.300 0.247 0.000 0.976 112 R CA -0.880 55.409 56.100 0.315 0.000 0.963 112 R CB 1.890 32.313 30.300 0.205 0.000 1.150 112 R HN 0.360 nan 8.270 nan 0.000 0.478 113 V N 1.336 121.404 119.914 0.256 0.000 2.392 113 V HA -0.163 3.959 4.120 0.003 0.000 0.249 113 V C 0.831 176.987 176.094 0.104 0.000 1.059 113 V CA 1.671 64.072 62.300 0.168 0.000 1.051 113 V CB -0.224 31.662 31.823 0.105 0.000 0.658 113 V HN 0.623 nan 8.190 nan 0.000 0.455 114 M N -0.197 119.459 119.600 0.093 0.000 2.263 114 M HA 0.445 4.926 4.480 0.003 0.000 0.295 114 M C -1.403 174.930 176.300 0.055 0.000 1.028 114 M CA -0.227 55.109 55.300 0.059 0.000 0.921 114 M CB 1.982 34.606 32.600 0.040 0.000 1.601 114 M HN 0.090 nan 8.290 nan 0.000 0.440 115 E N 4.139 124.360 120.200 0.035 0.000 2.246 115 E HA 0.348 4.700 4.350 0.003 0.000 0.266 115 E C -1.023 175.562 176.600 -0.025 0.000 0.880 115 E CA -0.746 55.658 56.400 0.006 0.000 0.762 115 E CB 1.657 31.357 29.700 0.000 0.000 1.180 115 E HN 0.690 nan 8.360 nan 0.000 0.416 116 K N 1.342 121.719 120.400 -0.038 0.000 3.071 116 K HA -0.273 4.048 4.320 0.003 0.000 0.265 116 K C 0.693 177.296 176.600 0.005 0.000 1.060 116 K CA 0.537 56.804 56.287 -0.034 0.000 0.767 116 K CB -1.764 30.676 32.500 -0.099 0.000 1.241 116 K HN 1.073 nan 8.250 nan 0.000 0.486 117 G N -0.690 108.118 108.800 0.014 0.000 2.189 117 G HA2 -0.380 3.581 3.960 0.003 0.000 0.267 117 G HA3 -0.380 3.581 3.960 0.003 0.000 0.267 117 G C -0.002 174.911 174.900 0.022 0.000 0.975 117 G CA 0.501 45.614 45.100 0.021 0.000 0.644 117 G HN 0.785 nan 8.290 nan 0.000 0.537 118 S N -0.048 115.665 115.700 0.022 0.000 2.503 118 S HA 0.769 5.241 4.470 0.003 0.000 0.301 118 S C 0.009 174.629 174.600 0.034 0.000 1.087 118 S CA -1.063 57.154 58.200 0.029 0.000 1.042 118 S CB 2.388 65.610 63.200 0.036 0.000 1.043 118 S HN 0.467 nan 8.310 nan 0.000 0.489 119 L N 2.870 124.111 121.223 0.031 0.000 2.410 119 L HA 0.290 4.632 4.340 0.003 0.000 0.273 119 L C 1.025 177.920 176.870 0.043 0.000 1.144 119 L CA -0.268 54.590 54.840 0.030 0.000 0.863 119 L CB 0.297 42.363 42.059 0.012 0.000 1.140 119 L HN 0.723 nan 8.230 nan 0.000 0.463 120 K N 1.607 122.044 120.400 0.062 0.000 2.425 120 K HA 0.238 4.560 4.320 0.003 0.000 0.201 120 K C -0.296 176.352 176.600 0.081 0.000 1.128 120 K CA 0.221 56.561 56.287 0.088 0.000 1.000 120 K CB 0.806 33.368 32.500 0.103 0.000 0.961 120 K HN 0.612 nan 8.250 nan 0.000 0.555 121 C N 0.424 119.771 119.300 0.078 0.000 3.241 121 C HA 0.694 5.155 4.460 0.003 0.000 0.348 121 C C -0.863 174.171 174.990 0.073 0.000 1.180 121 C CA -0.927 58.139 59.018 0.081 0.000 1.273 121 C CB 0.971 28.839 27.740 0.214 0.000 1.620 121 C HN 0.456 nan 8.230 nan 0.000 0.510 122 A N 2.902 125.748 122.820 0.044 0.000 2.332 122 A HA 0.540 4.862 4.320 0.003 0.000 0.258 122 A C 0.050 177.670 177.584 0.061 0.000 1.087 122 A CA 0.038 52.097 52.037 0.036 0.000 0.802 122 A CB 0.274 19.284 19.000 0.017 0.000 1.042 122 A HN 0.992 nan 8.150 nan 0.000 0.489 123 Q N 1.148 120.901 119.800 -0.078 0.000 2.641 123 Q HA 0.211 4.553 4.340 0.003 0.000 0.225 123 Q C -0.141 175.730 176.000 -0.214 0.000 1.309 123 Q CA 0.345 55.944 55.803 -0.341 0.000 0.935 123 Q CB -0.659 27.853 28.738 -0.377 0.000 1.557 123 Q HN 0.715 nan 8.270 nan 0.000 0.563 124 Y N 1.145 121.419 120.300 -0.045 0.000 2.529 124 Y HA 0.276 4.830 4.550 0.006 0.000 0.290 124 Y C -0.525 175.701 175.900 0.542 0.000 1.177 124 Y CA -1.046 57.196 58.100 0.237 0.000 1.305 124 Y CB -0.351 38.134 38.460 0.042 0.000 1.047 124 Y HN 0.409 nan 8.280 nan 0.000 0.522 125 W N 0.298 121.497 121.300 -0.168 0.000 2.950 125 W HA 0.770 5.431 4.660 0.001 0.000 0.340 125 W C -3.163 173.293 176.519 -0.106 0.000 1.139 125 W CA -3.287 53.998 57.345 -0.100 0.000 1.188 125 W CB 0.726 29.980 29.460 -0.343 0.000 1.426 125 W HN -0.346 nan 8.180 nan 0.000 0.531 126 P HA 0.091 nan 4.420 nan 0.000 0.276 126 P C -0.246 177.002 177.300 -0.086 0.000 1.230 126 P CA 0.268 63.293 63.100 -0.125 0.000 0.776 126 P CB 1.612 33.279 31.700 -0.056 0.000 0.888 127 Q N 1.059 120.758 119.800 -0.167 0.000 2.408 127 Q HA 0.087 4.429 4.340 0.003 0.000 0.205 127 Q C 0.159 176.152 176.000 -0.011 0.000 0.919 127 Q CA 0.788 56.551 55.803 -0.067 0.000 0.932 127 Q CB 0.273 28.930 28.738 -0.135 0.000 1.058 127 Q HN 0.465 nan 8.270 nan 0.000 0.517 128 K N -0.155 120.225 120.400 -0.034 0.000 2.443 128 K HA 0.174 4.496 4.320 0.003 0.000 0.252 128 K C -0.308 176.279 176.600 -0.022 0.000 0.933 128 K CA -0.345 55.928 56.287 -0.023 0.000 0.792 128 K CB 1.802 34.280 32.500 -0.037 0.000 1.185 128 K HN -0.159 nan 8.250 nan 0.000 0.425 129 E N 1.545 121.738 120.200 -0.011 0.000 2.097 129 E HA -0.261 4.091 4.350 0.003 0.000 0.196 129 E C 1.422 178.005 176.600 -0.028 0.000 1.000 129 E CA 1.691 58.082 56.400 -0.015 0.000 0.804 129 E CB 0.171 29.865 29.700 -0.010 0.000 0.740 129 E HN 0.589 nan 8.360 nan 0.000 0.454 130 E N 0.867 121.049 120.200 -0.030 0.000 2.511 130 E HA -0.109 4.242 4.350 0.003 0.000 0.196 130 E C -0.055 176.516 176.600 -0.048 0.000 1.066 130 E CA 0.638 57.017 56.400 -0.036 0.000 0.871 130 E CB 0.082 29.764 29.700 -0.031 0.000 0.863 130 E HN 0.089 nan 8.360 nan 0.000 0.520 131 K N 2.653 123.019 120.400 -0.057 0.000 2.679 131 K HA 0.099 4.420 4.320 0.003 0.000 0.188 131 K C -0.004 176.541 176.600 -0.092 0.000 1.055 131 K CA -0.368 55.874 56.287 -0.075 0.000 1.006 131 K CB 1.001 33.455 32.500 -0.078 0.000 1.317 131 K HN 0.174 nan 8.250 nan 0.000 0.584 132 E N 2.969 123.112 120.200 -0.095 0.000 2.391 132 E HA 0.150 4.501 4.350 0.003 0.000 0.255 132 E C -0.440 176.057 176.600 -0.172 0.000 1.187 132 E CA -0.079 56.252 56.400 -0.115 0.000 0.941 132 E CB 0.939 30.578 29.700 -0.102 0.000 1.010 132 E HN 0.250 nan 8.360 nan 0.000 0.458 133 M N 1.369 120.833 119.600 -0.227 0.000 2.436 133 M HA 0.461 4.942 4.480 0.003 0.000 0.331 133 M C -0.452 175.531 176.300 -0.529 0.000 1.135 133 M CA -0.681 54.375 55.300 -0.407 0.000 0.987 133 M CB 1.703 34.016 32.600 -0.478 0.000 1.687 133 M HN 0.403 nan 8.290 nan 0.000 0.445 134 I N 2.319 122.536 120.570 -0.588 0.000 2.436 134 I HA 0.374 4.546 4.170 0.003 0.000 0.289 134 I C -1.320 174.435 176.117 -0.604 0.000 1.010 134 I CA -0.450 60.583 61.300 -0.445 0.000 1.098 134 I CB 1.556 39.420 38.000 -0.225 0.000 1.266 134 I HN 0.521 nan 8.210 nan 0.000 0.434 135 F N 5.166 125.098 119.950 -0.031 0.000 2.313 135 F HA 0.312 4.842 4.527 0.005 0.000 0.369 135 F C 1.534 177.324 175.800 -0.017 0.000 1.109 135 F CA -0.499 57.499 58.000 -0.002 0.000 1.132 135 F CB 0.627 39.657 39.000 0.049 0.000 1.291 135 F HN 0.475 nan 8.300 nan 0.000 0.496 136 E N 1.652 121.893 120.200 0.067 0.000 2.077 136 E HA -0.211 4.141 4.350 0.003 0.000 0.193 136 E C 1.753 178.389 176.600 0.060 0.000 0.989 136 E CA 1.718 58.139 56.400 0.036 0.000 0.800 136 E CB -0.114 29.589 29.700 0.005 0.000 0.746 136 E HN 0.708 nan 8.360 nan 0.000 0.452 137 D N 0.565 121.016 120.400 0.085 0.000 2.123 137 D HA -0.143 4.498 4.640 0.003 0.000 0.196 137 D C 1.718 178.073 176.300 0.091 0.000 0.992 137 D CA 2.052 56.102 54.000 0.084 0.000 0.833 137 D CB -0.738 40.113 40.800 0.084 0.000 0.954 137 D HN 0.242 nan 8.370 nan 0.000 0.455 138 T N -3.672 110.948 114.554 0.109 0.000 3.092 138 T HA 0.112 4.463 4.350 0.003 0.000 0.258 138 T C 0.572 175.293 174.700 0.035 0.000 1.031 138 T CA -0.096 62.053 62.100 0.082 0.000 0.925 138 T CB -0.855 68.071 68.868 0.098 0.000 1.036 138 T HN 0.334 nan 8.240 nan 0.000 0.544 139 N N 0.837 119.561 118.700 0.040 0.000 2.696 139 N HA -0.128 4.614 4.740 0.003 0.000 0.256 139 N C -1.126 174.357 175.510 -0.046 0.000 1.031 139 N CA 0.098 53.142 53.050 -0.009 0.000 0.730 139 N CB -0.915 37.547 38.487 -0.042 0.000 0.894 139 N HN 0.557 nan 8.380 nan 0.000 0.544 140 L N 0.656 121.907 121.223 0.048 0.000 2.370 140 L HA 0.501 4.842 4.340 0.003 0.000 0.266 140 L C -0.038 176.889 176.870 0.094 0.000 1.002 140 L CA -0.729 54.137 54.840 0.043 0.000 0.818 140 L CB 2.124 44.263 42.059 0.133 0.000 1.325 140 L HN 0.050 nan 8.230 nan 0.000 0.418 141 K N 2.483 122.883 120.400 -0.001 0.000 2.345 141 K HA 0.665 4.987 4.320 0.003 0.000 0.255 141 K C -1.835 174.729 176.600 -0.060 0.000 0.934 141 K CA -0.670 55.587 56.287 -0.050 0.000 0.801 141 K CB 1.983 34.438 32.500 -0.076 0.000 1.137 141 K HN 0.374 nan 8.250 nan 0.000 0.424 142 L N 3.058 124.221 121.223 -0.099 0.000 2.376 142 L HA 0.504 4.846 4.340 0.003 0.000 0.275 142 L C -1.395 175.400 176.870 -0.124 0.000 0.987 142 L CA 0.120 54.866 54.840 -0.155 0.000 0.828 142 L CB 2.171 44.096 42.059 -0.223 0.000 1.249 142 L HN 0.646 nan 8.230 nan 0.000 0.409 143 T N 5.058 119.553 114.554 -0.098 0.000 2.863 143 T HA 0.486 4.838 4.350 0.003 0.000 0.285 143 T C -0.923 173.755 174.700 -0.037 0.000 1.009 143 T CA -0.419 61.643 62.100 -0.063 0.000 0.989 143 T CB 1.578 70.417 68.868 -0.048 0.000 1.004 143 T HN 0.540 nan 8.240 nan 0.000 0.455 144 L N 4.524 125.740 121.223 -0.012 0.000 2.313 144 L HA 0.323 4.665 4.340 0.003 0.000 0.282 144 L C 0.581 177.455 176.870 0.006 0.000 1.092 144 L CA 0.041 54.893 54.840 0.021 0.000 0.831 144 L CB -0.162 41.931 42.059 0.056 0.000 1.159 144 L HN 0.588 nan 8.230 nan 0.000 0.442 145 I N 2.453 123.026 120.570 0.004 0.000 2.628 145 I HA 0.151 4.322 4.170 0.003 0.000 0.255 145 I C 0.842 176.962 176.117 0.004 0.000 1.119 145 I CA 1.094 62.394 61.300 0.000 0.000 1.448 145 I CB -0.913 37.086 38.000 -0.002 0.000 1.133 145 I HN 0.812 nan 8.210 nan 0.000 0.438 146 S N 0.729 116.434 115.700 0.007 0.000 2.615 146 S HA 0.554 5.026 4.470 0.003 0.000 0.268 146 S C -1.194 173.411 174.600 0.010 0.000 1.146 146 S CA -0.892 57.312 58.200 0.007 0.000 0.818 146 S CB 2.231 65.432 63.200 0.001 0.000 1.111 146 S HN 0.294 nan 8.310 nan 0.000 0.465 147 E N 0.172 120.378 120.200 0.009 0.000 2.335 147 E HA 0.565 4.917 4.350 0.003 0.000 0.280 147 E C -2.164 174.429 176.600 -0.011 0.000 0.918 147 E CA -0.757 55.647 56.400 0.007 0.000 0.765 147 E CB 1.816 31.541 29.700 0.042 0.000 1.218 147 E HN 0.405 nan 8.360 nan 0.000 0.425 148 D N 3.685 124.067 120.400 -0.031 0.000 2.460 148 D HA 0.309 4.951 4.640 0.003 0.000 0.232 148 D C -0.895 175.339 176.300 -0.110 0.000 1.079 148 D CA -0.520 53.447 54.000 -0.056 0.000 0.864 148 D CB 0.686 41.460 40.800 -0.044 0.000 1.048 148 D HN 0.518 nan 8.370 nan 0.000 0.523 149 I N 3.877 124.383 120.570 -0.107 0.000 2.337 149 I HA 0.186 4.358 4.170 0.003 0.000 0.291 149 I C 0.965 176.951 176.117 -0.218 0.000 1.046 149 I CA -0.235 60.974 61.300 -0.151 0.000 1.324 149 I CB 0.680 38.628 38.000 -0.087 0.000 1.409 149 I HN 0.022 nan 8.210 nan 0.000 0.494 150 K N 3.248 123.420 120.400 -0.380 0.000 2.280 150 K HA 0.373 4.694 4.320 0.003 0.000 0.234 150 K C 0.846 177.262 176.600 -0.306 0.000 1.028 150 K CA -0.753 55.286 56.287 -0.413 0.000 0.882 150 K CB 1.516 33.566 32.500 -0.750 0.000 1.194 150 K HN 0.361 nan 8.250 nan 0.000 0.458 151 S N 0.048 115.651 115.700 -0.162 0.000 2.399 151 S HA -0.150 4.322 4.470 0.003 0.000 0.231 151 S C 1.301 175.893 174.600 -0.012 0.000 1.022 151 S CA 1.532 59.712 58.200 -0.033 0.000 0.983 151 S CB -0.053 63.203 63.200 0.095 0.000 0.803 151 S HN 0.610 nan 8.310 nan 0.000 0.480 152 Y N -0.342 119.897 120.300 -0.102 0.000 2.588 152 Y HA 0.516 5.067 4.550 0.002 0.000 0.247 152 Y C -0.298 175.448 175.900 -0.257 0.000 1.157 152 Y CA -1.254 56.733 58.100 -0.189 0.000 1.215 152 Y CB -0.215 38.149 38.460 -0.159 0.000 1.245 152 Y HN 0.271 nan 8.280 nan 0.000 0.534 153 Y N -2.155 117.740 120.300 -0.675 0.000 2.641 153 Y HA 0.788 5.340 4.550 0.002 0.000 0.333 153 Y C -1.468 174.298 175.900 -0.223 0.000 1.174 153 Y CA -1.909 55.925 58.100 -0.443 0.000 1.057 153 Y CB 1.088 39.399 38.460 -0.248 0.000 1.322 153 Y HN -0.113 nan 8.280 nan 0.000 0.457 154 T N 2.383 116.900 114.554 -0.062 0.000 2.861 154 T HA 0.641 4.993 4.350 0.003 0.000 0.287 154 T C -1.411 173.344 174.700 0.091 0.000 1.003 154 T CA -0.721 61.326 62.100 -0.089 0.000 0.977 154 T CB 1.759 70.596 68.868 -0.053 0.000 0.996 154 T HN 0.616 nan 8.240 nan 0.000 0.448 155 V N 4.210 124.135 119.914 0.018 0.000 2.409 155 V HA 0.555 4.677 4.120 0.003 0.000 0.291 155 V C -0.032 176.002 176.094 -0.100 0.000 1.020 155 V CA -0.854 61.409 62.300 -0.062 0.000 0.848 155 V CB 1.417 33.222 31.823 -0.029 0.000 0.990 155 V HN 0.713 nan 8.190 nan 0.000 0.430 156 R N 3.361 123.780 120.500 -0.135 0.000 2.711 156 R HA 0.589 4.931 4.340 0.003 0.000 0.284 156 R C -0.892 175.354 176.300 -0.089 0.000 0.968 156 R CA -0.808 55.256 56.100 -0.061 0.000 0.924 156 R CB 2.312 32.611 30.300 -0.001 0.000 1.162 156 R HN 0.634 nan 8.270 nan 0.000 0.465 157 Q N 2.515 122.287 119.800 -0.046 0.000 2.340 157 Q HA 0.400 4.741 4.340 0.003 0.000 0.259 157 Q C -0.895 175.097 176.000 -0.014 0.000 0.964 157 Q CA -0.326 55.456 55.803 -0.035 0.000 0.900 157 Q CB 1.428 30.153 28.738 -0.022 0.000 1.228 157 Q HN 0.336 nan 8.270 nan 0.000 0.449 158 L N 1.751 122.969 121.223 -0.010 0.000 2.342 158 L HA 0.527 4.869 4.340 0.003 0.000 0.271 158 L C -0.282 176.575 176.870 -0.021 0.000 1.008 158 L CA -0.730 54.097 54.840 -0.021 0.000 0.818 158 L CB 2.034 44.071 42.059 -0.038 0.000 1.296 158 L HN 0.551 nan 8.230 nan 0.000 0.427 159 E N 2.429 122.607 120.200 -0.037 0.000 2.129 159 E HA 0.416 4.768 4.350 0.003 0.000 0.268 159 E C -1.654 174.928 176.600 -0.031 0.000 0.900 159 E CA -0.795 55.599 56.400 -0.011 0.000 0.755 159 E CB 1.755 31.453 29.700 -0.003 0.000 1.117 159 E HN 0.354 nan 8.360 nan 0.000 0.410 160 L N 4.353 125.595 121.223 0.031 0.000 2.296 160 L HA 0.443 4.785 4.340 0.003 0.000 0.286 160 L C -0.940 176.031 176.870 0.167 0.000 1.023 160 L CA -0.181 54.691 54.840 0.054 0.000 0.812 160 L CB 1.497 43.648 42.059 0.153 0.000 1.223 160 L HN 0.638 nan 8.230 nan 0.000 0.421 161 E N 3.570 123.782 120.200 0.021 0.000 2.210 161 E HA 0.247 4.598 4.350 0.003 0.000 0.266 161 E C -1.085 175.329 176.600 -0.310 0.000 0.883 161 E CA -0.803 55.559 56.400 -0.063 0.000 0.761 161 E CB 1.181 30.855 29.700 -0.043 0.000 1.156 161 E HN 0.619 nan 8.360 nan 0.000 0.412 162 N N 5.132 123.443 118.700 -0.647 0.000 2.402 162 N HA 0.066 4.808 4.740 0.003 0.000 0.252 162 N C 0.698 175.998 175.510 -0.351 0.000 1.118 162 N CA 0.084 52.656 53.050 -0.796 0.000 0.945 162 N CB 0.575 38.306 38.487 -1.260 0.000 1.147 162 N HN 0.659 nan 8.380 nan 0.000 0.495 163 L N 2.126 123.208 121.223 -0.235 0.000 2.353 163 L HA -0.116 4.225 4.340 0.003 0.000 0.220 163 L C 1.705 178.511 176.870 -0.107 0.000 1.133 163 L CA 0.869 55.629 54.840 -0.133 0.000 0.798 163 L CB -0.343 41.660 42.059 -0.094 0.000 0.922 163 L HN 0.507 nan 8.230 nan 0.000 0.445 164 T N -1.487 112.991 114.554 -0.128 0.000 2.812 164 T HA -0.123 4.228 4.350 0.003 0.000 0.264 164 T C 1.864 176.532 174.700 -0.053 0.000 1.042 164 T CA 1.900 63.953 62.100 -0.079 0.000 1.140 164 T CB -0.167 68.656 68.868 -0.076 0.000 0.870 164 T HN 0.519 nan 8.240 nan 0.000 0.445 165 T N -1.534 112.982 114.554 -0.063 0.000 3.022 165 T HA 0.137 4.489 4.350 0.003 0.000 0.250 165 T C 0.813 175.514 174.700 0.002 0.000 1.060 165 T CA -0.036 62.060 62.100 -0.006 0.000 1.013 165 T CB 0.160 69.055 68.868 0.045 0.000 0.982 165 T HN 0.171 nan 8.240 nan 0.000 0.508 166 Q N -0.058 119.723 119.800 -0.033 0.000 2.385 166 Q HA -0.165 4.177 4.340 0.003 0.000 0.215 166 Q C -0.072 175.947 176.000 0.033 0.000 0.671 166 Q CA 0.986 56.782 55.803 -0.012 0.000 1.335 166 Q CB -1.895 26.844 28.738 0.003 0.000 1.425 166 Q HN 0.861 nan 8.270 nan 0.000 0.781 167 E N 0.533 120.778 120.200 0.076 0.000 2.373 167 E HA 0.258 4.610 4.350 0.003 0.000 0.267 167 E C -0.591 176.177 176.600 0.279 0.000 1.032 167 E CA 0.397 56.929 56.400 0.220 0.000 0.889 167 E CB 0.751 30.706 29.700 0.425 0.000 0.984 167 E HN 0.014 nan 8.360 nan 0.000 0.425 168 T N 3.795 118.512 114.554 0.272 0.000 2.863 168 T HA 0.536 4.887 4.350 0.003 0.000 0.285 168 T C -0.870 173.971 174.700 0.236 0.000 1.009 168 T CA -0.565 61.679 62.100 0.239 0.000 0.989 168 T CB 0.897 69.835 68.868 0.116 0.000 1.004 168 T HN 0.417 nan 8.240 nan 0.000 0.455 169 R N 1.546 122.184 120.500 0.231 0.000 2.698 169 R HA 0.347 4.689 4.340 0.003 0.000 0.275 169 R C -1.077 175.268 176.300 0.074 0.000 1.001 169 R CA -0.861 55.302 56.100 0.104 0.000 0.896 169 R CB 2.243 32.542 30.300 -0.001 0.000 1.218 169 R HN 0.591 nan 8.270 nan 0.000 0.462 170 E N 3.714 123.932 120.200 0.029 0.000 2.194 170 E HA 0.196 4.548 4.350 0.003 0.000 0.284 170 E C -0.623 175.984 176.600 0.013 0.000 1.035 170 E CA -0.440 55.971 56.400 0.019 0.000 0.836 170 E CB 0.669 30.374 29.700 0.008 0.000 1.070 170 E HN 0.262 nan 8.360 nan 0.000 0.401 171 I N 5.905 126.499 120.570 0.041 0.000 2.404 171 I HA 0.258 4.430 4.170 0.003 0.000 0.293 171 I C -0.106 176.048 176.117 0.062 0.000 0.992 171 I CA -0.805 60.548 61.300 0.088 0.000 1.149 171 I CB 1.214 39.344 38.000 0.216 0.000 1.315 171 I HN 0.603 nan 8.210 nan 0.000 0.446 172 L N 5.774 127.023 121.223 0.042 0.000 2.275 172 L HA 0.352 4.693 4.340 0.003 0.000 0.288 172 L C 0.261 177.052 176.870 -0.132 0.000 1.046 172 L CA -0.393 54.373 54.840 -0.123 0.000 0.805 172 L CB 0.787 42.754 42.059 -0.153 0.000 1.193 172 L HN 0.518 nan 8.230 nan 0.000 0.426 173 H N 4.405 123.258 119.070 -0.362 0.000 2.581 173 H HA 0.315 4.872 4.556 0.002 0.000 0.308 173 H C -1.367 173.734 175.328 -0.378 0.000 1.040 173 H CA -0.674 55.229 56.048 -0.241 0.000 1.231 173 H CB 0.757 30.382 29.762 -0.229 0.000 1.396 173 H HN 0.370 nan 8.280 nan 0.000 0.467 174 F N 4.524 124.370 119.950 -0.175 0.000 2.361 174 F HA 0.167 4.695 4.527 0.001 0.000 0.364 174 F C 0.512 176.351 175.800 0.065 0.000 1.120 174 F CA -0.479 57.514 58.000 -0.012 0.000 1.102 174 F CB 0.563 39.469 39.000 -0.157 0.000 1.183 174 F HN 0.548 nan 8.300 nan 0.000 0.476 175 H N 3.897 123.030 119.070 0.104 0.000 2.638 175 H HA 0.195 4.753 4.556 0.004 0.000 0.303 175 H C -1.263 174.100 175.328 0.058 0.000 1.034 175 H CA -0.942 55.074 56.048 -0.052 0.000 1.225 175 H CB 0.678 30.304 29.762 -0.228 0.000 1.394 175 H HN 0.659 nan 8.280 nan 0.000 0.477 176 Y N 5.154 125.391 120.300 -0.105 0.000 2.539 176 Y HA 0.001 4.552 4.550 0.003 0.000 0.352 176 Y C 1.095 176.931 175.900 -0.107 0.000 1.004 176 Y CA 0.233 58.108 58.100 -0.374 0.000 1.278 176 Y CB 0.776 38.798 38.460 -0.730 0.000 1.136 176 Y HN 0.701 nan 8.280 nan 0.000 0.528 177 T N -1.546 112.785 114.554 -0.371 0.000 3.086 177 T HA 0.000 4.352 4.350 0.003 0.000 0.250 177 T C 0.939 175.572 174.700 -0.111 0.000 1.074 177 T CA 0.568 62.492 62.100 -0.292 0.000 0.988 177 T CB -0.245 68.385 68.868 -0.397 0.000 0.988 177 T HN 0.644 nan 8.240 nan 0.000 0.530 178 T N -2.820 111.644 114.554 -0.150 0.000 3.174 178 T HA 0.283 4.635 4.350 0.003 0.000 0.269 178 T C -0.120 174.706 174.700 0.210 0.000 1.017 178 T CA -0.890 61.209 62.100 -0.003 0.000 0.899 178 T CB -0.655 68.173 68.868 -0.067 0.000 1.077 178 T HN 0.357 nan 8.240 nan 0.000 0.552 179 W N 3.663 125.102 121.300 0.232 0.000 2.223 179 W HA 0.333 4.997 4.660 0.006 0.000 0.334 179 W C -2.231 174.306 176.519 0.031 0.000 1.334 179 W CA -1.262 56.181 57.345 0.163 0.000 1.246 179 W CB 0.189 29.697 29.460 0.080 0.000 1.184 179 W HN 0.120 nan 8.180 nan 0.000 0.563 180 P HA -0.077 nan 4.420 nan 0.000 0.269 180 P C 0.426 177.761 177.300 0.058 0.000 1.215 180 P CA 0.158 63.277 63.100 0.030 0.000 0.780 180 P CB 0.843 32.508 31.700 -0.060 0.000 0.898 181 D N 0.189 120.581 120.400 -0.013 0.000 2.178 181 D HA -0.030 4.611 4.640 0.003 0.000 0.201 181 D C 0.050 176.088 176.300 -0.437 0.000 0.980 181 D CA 1.419 55.296 54.000 -0.206 0.000 0.842 181 D CB -0.106 40.548 40.800 -0.243 0.000 0.948 181 D HN 0.283 nan 8.370 nan 0.000 0.472 182 F N -1.347 118.625 119.950 0.038 0.000 2.551 182 F HA 0.529 5.058 4.527 0.003 0.000 0.316 182 F C 1.232 177.030 175.800 -0.003 0.000 1.089 182 F CA -0.277 57.736 58.000 0.022 0.000 0.915 182 F CB 2.017 41.021 39.000 0.006 0.000 1.186 182 F HN 0.060 nan 8.300 nan 0.000 0.456 183 G N 0.799 109.705 108.800 0.177 0.000 2.539 183 G HA2 -0.066 3.896 3.960 0.003 0.000 0.256 183 G HA3 -0.066 3.896 3.960 0.003 0.000 0.256 183 G C -1.520 173.357 174.900 -0.038 0.000 1.233 183 G CA -0.246 44.884 45.100 0.050 0.000 0.936 183 G HN 0.897 nan 8.290 nan 0.000 0.571 184 V N 1.788 121.553 119.914 -0.249 0.000 3.102 184 V HA 0.735 4.857 4.120 0.003 0.000 0.312 184 V C -2.000 173.632 176.094 -0.771 0.000 1.135 184 V CA -1.228 60.637 62.300 -0.725 0.000 1.022 184 V CB 2.089 33.514 31.823 -0.664 0.000 1.056 184 V HN 0.805 nan 8.190 nan 0.000 0.436 185 P HA 0.108 nan 4.420 nan 0.000 0.266 185 P C 0.004 177.091 177.300 -0.356 0.000 1.193 185 P CA 0.098 62.783 63.100 -0.692 0.000 0.770 185 P CB 0.464 31.712 31.700 -0.754 0.000 0.836 186 E N 0.423 120.517 120.200 -0.177 0.000 2.077 186 E HA -0.082 4.269 4.350 0.003 0.000 0.193 186 E C 0.634 177.230 176.600 -0.007 0.000 0.989 186 E CA 1.048 57.405 56.400 -0.072 0.000 0.800 186 E CB -0.497 29.175 29.700 -0.047 0.000 0.746 186 E HN 0.313 nan 8.360 nan 0.000 0.452 187 S N -0.041 115.660 115.700 0.002 0.000 2.542 187 S HA 0.420 4.891 4.470 0.003 0.000 0.293 187 S C -2.293 172.355 174.600 0.079 0.000 1.089 187 S CA -1.817 56.394 58.200 0.017 0.000 0.961 187 S CB 1.663 64.848 63.200 -0.025 0.000 1.062 187 S HN -0.053 nan 8.310 nan 0.000 0.483 188 P HA 0.243 nan 4.420 nan 0.000 0.255 188 P C 1.089 178.285 177.300 -0.172 0.000 1.248 188 P CA 0.170 63.195 63.100 -0.125 0.000 0.807 188 P CB 0.008 31.398 31.700 -0.515 0.000 1.150 189 A N 0.936 123.638 122.820 -0.197 0.000 1.883 189 A HA -0.171 4.151 4.320 0.003 0.000 0.217 189 A C 2.448 179.926 177.584 -0.175 0.000 1.186 189 A CA 2.270 54.146 52.037 -0.268 0.000 0.624 189 A CB -1.492 17.468 19.000 -0.065 0.000 0.822 189 A HN 0.205 nan 8.150 nan 0.000 0.444 190 S N -1.321 114.271 115.700 -0.179 0.000 2.368 190 S HA -0.113 4.358 4.470 0.003 0.000 0.225 190 S C 1.677 176.366 174.600 0.148 0.000 1.030 190 S CA 1.395 59.352 58.200 -0.404 0.000 0.999 190 S CB -0.524 62.184 63.200 -0.820 0.000 0.844 190 S HN 0.631 nan 8.310 nan 0.000 0.459 191 F N 2.236 122.233 119.950 0.077 0.000 2.134 191 F HA -0.064 4.464 4.527 0.002 0.000 0.299 191 F C 1.784 177.660 175.800 0.127 0.000 1.097 191 F CA 1.250 59.334 58.000 0.139 0.000 1.264 191 F CB -0.297 38.776 39.000 0.121 0.000 1.001 191 F HN 0.083 nan 8.300 nan 0.000 0.479 192 L N 0.238 121.433 121.223 -0.047 0.000 2.093 192 L HA -0.220 4.121 4.340 0.003 0.000 0.208 192 L C 2.248 179.089 176.870 -0.047 0.000 1.085 192 L CA 1.642 56.303 54.840 -0.299 0.000 0.755 192 L CB -0.923 40.514 42.059 -1.036 0.000 0.904 192 L HN 0.253 nan 8.230 nan 0.000 0.435 193 N N 0.302 119.054 118.700 0.088 0.000 2.104 193 N HA -0.282 4.459 4.740 0.003 0.000 0.190 193 N C 1.794 177.430 175.510 0.210 0.000 1.024 193 N CA 1.438 54.674 53.050 0.310 0.000 0.853 193 N CB -0.246 38.504 38.487 0.437 0.000 1.008 193 N HN 0.233 nan 8.380 nan 0.000 0.424 194 F N 1.107 121.081 119.950 0.040 0.000 2.069 194 F HA -0.108 4.420 4.527 0.001 0.000 0.298 194 F C 2.143 177.827 175.800 -0.194 0.000 1.113 194 F CA 1.344 59.217 58.000 -0.212 0.000 1.214 194 F CB -0.735 38.310 39.000 0.076 0.000 0.978 194 F HN 0.187 nan 8.300 nan 0.000 0.474 195 L N -0.804 120.294 121.223 -0.209 0.000 2.013 195 L HA -0.283 4.059 4.340 0.003 0.000 0.212 195 L C 2.341 178.950 176.870 -0.435 0.000 1.073 195 L CA 1.900 56.485 54.840 -0.424 0.000 0.753 195 L CB -0.697 40.996 42.059 -0.609 0.000 0.890 195 L HN 0.151 nan 8.230 nan 0.000 0.432 196 F N 0.212 120.007 119.950 -0.258 0.000 2.293 196 F HA -0.148 4.381 4.527 0.004 0.000 0.300 196 F C 2.499 178.174 175.800 -0.209 0.000 1.086 196 F CA 0.978 58.867 58.000 -0.184 0.000 1.375 196 F CB -0.293 38.652 39.000 -0.092 0.000 1.045 196 F HN -0.004 nan 8.300 nan 0.000 0.516 197 K N 0.175 120.500 120.400 -0.124 0.000 2.097 197 K HA -0.074 4.247 4.320 0.003 0.000 0.205 197 K C 2.229 178.606 176.600 -0.370 0.000 1.050 197 K CA 0.969 57.164 56.287 -0.154 0.000 0.938 197 K CB -0.816 31.585 32.500 -0.166 0.000 0.718 197 K HN 0.152 nan 8.250 nan 0.000 0.442 198 V N 1.197 120.669 119.914 -0.736 0.000 2.295 198 V HA -0.229 3.893 4.120 0.003 0.000 0.246 198 V C 2.465 178.228 176.094 -0.553 0.000 1.049 198 V CA 1.628 63.277 62.300 -1.085 0.000 1.024 198 V CB -0.437 30.801 31.823 -0.975 0.000 0.648 198 V HN 0.288 nan 8.190 nan 0.000 0.447 199 R N -0.064 120.195 120.500 -0.401 0.000 2.083 199 R HA -0.191 4.150 4.340 0.003 0.000 0.237 199 R C 2.337 178.555 176.300 -0.137 0.000 1.137 199 R CA 1.866 57.806 56.100 -0.267 0.000 0.951 199 R CB -0.345 29.754 30.300 -0.335 0.000 0.851 199 R HN 0.610 nan 8.270 nan 0.000 0.434 200 E N 0.180 120.327 120.200 -0.088 0.000 2.209 200 E HA -0.174 4.178 4.350 0.003 0.000 0.196 200 E C 1.974 178.588 176.600 0.023 0.000 0.993 200 E CA 1.471 57.871 56.400 0.000 0.000 0.819 200 E CB -0.027 29.697 29.700 0.041 0.000 0.745 200 E HN 0.348 nan 8.360 nan 0.000 0.477 201 S N -0.749 114.957 115.700 0.011 0.000 2.447 201 S HA -0.036 4.435 4.470 0.003 0.000 0.233 201 S C 1.765 176.423 174.600 0.096 0.000 1.006 201 S CA 0.954 59.220 58.200 0.110 0.000 0.957 201 S CB 0.072 63.436 63.200 0.272 0.000 0.773 201 S HN 0.410 nan 8.310 nan 0.000 0.507 202 G N 0.024 108.854 108.800 0.051 0.000 2.194 202 G HA2 -0.276 3.686 3.960 0.003 0.000 0.236 202 G HA3 -0.276 3.686 3.960 0.003 0.000 0.236 202 G C 1.003 175.989 174.900 0.143 0.000 0.987 202 G CA 0.465 45.623 45.100 0.096 0.000 0.635 202 G HN 0.582 nan 8.290 nan 0.000 0.520 203 S N -0.028 115.713 115.700 0.067 0.000 2.419 203 S HA 0.031 4.503 4.470 0.003 0.000 0.235 203 S C 1.978 176.606 174.600 0.047 0.000 1.019 203 S CA 1.337 59.566 58.200 0.048 0.000 0.982 203 S CB -0.157 63.072 63.200 0.048 0.000 0.789 203 S HN 0.529 nan 8.310 nan 0.000 0.490 204 L N 1.143 122.361 121.223 -0.009 0.000 2.611 204 L HA 0.215 4.556 4.340 0.003 0.000 0.229 204 L C 1.017 177.857 176.870 -0.049 0.000 1.137 204 L CA -0.278 54.531 54.840 -0.052 0.000 0.901 204 L CB -0.172 41.825 42.059 -0.103 0.000 1.098 204 L HN 0.130 nan 8.230 nan 0.000 0.456 205 S N 1.210 116.921 115.700 0.018 0.000 2.572 205 S HA 0.132 4.604 4.470 0.003 0.000 0.279 205 S C -1.087 173.461 174.600 -0.086 0.000 1.341 205 S CA -1.100 57.074 58.200 -0.043 0.000 1.043 205 S CB 0.825 63.981 63.200 -0.073 0.000 0.887 205 S HN 0.022 nan 8.310 nan 0.000 0.516 206 P HA -0.060 nan 4.420 nan 0.000 0.225 206 P C 0.465 177.681 177.300 -0.141 0.000 1.148 206 P CA 0.979 64.010 63.100 -0.115 0.000 0.779 206 P CB -0.111 31.529 31.700 -0.100 0.000 0.780 207 E N -1.232 118.831 120.200 -0.229 0.000 2.274 207 E HA -0.105 4.247 4.350 0.003 0.000 0.194 207 E C 0.417 176.838 176.600 -0.298 0.000 0.996 207 E CA 0.618 56.845 56.400 -0.287 0.000 0.840 207 E CB -0.576 28.887 29.700 -0.394 0.000 0.772 207 E HN 0.535 nan 8.360 nan 0.000 0.491 208 H N -0.483 118.549 119.070 -0.064 0.000 2.559 208 H HA 0.471 5.028 4.556 0.002 0.000 0.343 208 H C 0.703 175.981 175.328 -0.083 0.000 1.209 208 H CA -0.753 55.252 56.048 -0.071 0.000 1.287 208 H CB 1.074 30.802 29.762 -0.058 0.000 1.650 208 H HN 0.099 nan 8.280 nan 0.000 0.567 209 G N 0.291 109.129 108.800 0.063 0.000 2.651 209 G HA2 0.204 4.166 3.960 0.003 0.000 0.260 209 G HA3 0.204 4.166 3.960 0.003 0.000 0.260 209 G C -2.352 172.530 174.900 -0.030 0.000 1.216 209 G CA -1.114 43.974 45.100 -0.020 0.000 0.913 209 G HN 0.376 nan 8.290 nan 0.000 0.535 210 P HA 0.121 nan 4.420 nan 0.000 0.268 210 P C 0.290 177.558 177.300 -0.053 0.000 1.205 210 P CA -0.365 62.683 63.100 -0.087 0.000 0.771 210 P CB 0.990 32.635 31.700 -0.092 0.000 0.858 211 V N 4.650 124.544 119.914 -0.033 0.000 2.843 211 V HA 0.025 4.146 4.120 0.003 0.000 0.305 211 V C -0.161 175.954 176.094 0.034 0.000 1.065 211 V CA 0.012 62.325 62.300 0.022 0.000 1.116 211 V CB 0.789 32.656 31.823 0.072 0.000 0.968 211 V HN 0.187 nan 8.190 nan 0.000 0.487 212 V N 7.256 127.176 119.914 0.011 0.000 2.383 212 V HA 0.405 4.526 4.120 0.003 0.000 0.275 212 V C -0.084 176.041 176.094 0.052 0.000 1.036 212 V CA -0.254 62.039 62.300 -0.011 0.000 0.889 212 V CB 1.470 33.206 31.823 -0.145 0.000 0.985 212 V HN 0.700 nan 8.190 nan 0.000 0.459 213 V N 5.670 125.615 119.914 0.051 0.000 2.555 213 V HA 0.684 4.806 4.120 0.003 0.000 0.302 213 V C -0.533 175.592 176.094 0.053 0.000 1.038 213 V CA -0.609 61.676 62.300 -0.024 0.000 0.887 213 V CB 1.737 33.528 31.823 -0.052 0.000 0.991 213 V HN 1.176 nan 8.190 nan 0.000 0.434 214 H N 1.899 120.932 119.070 -0.062 0.000 3.037 214 H HA 0.840 5.398 4.556 0.003 0.000 0.355 214 H C -0.303 174.978 175.328 -0.077 0.000 1.263 214 H CA -0.246 55.769 56.048 -0.055 0.000 1.129 214 H CB 1.443 31.179 29.762 -0.043 0.000 1.861 214 H HN 0.779 nan 8.280 nan 0.000 0.546 215 C N -0.243 119.066 119.300 0.014 0.000 4.331 215 C HA 0.636 5.098 4.460 0.003 0.000 0.199 215 C C 1.783 176.863 174.990 0.150 0.000 3.717 215 C CA 0.316 59.308 59.018 -0.043 0.000 1.767 215 C CB 0.904 28.532 27.740 -0.186 0.000 4.439 215 C HN 0.807 nan 8.230 nan 0.000 0.476 216 S N 0.176 115.931 115.700 0.092 0.000 2.398 216 S HA 0.276 4.747 4.470 0.003 0.000 0.220 216 S C 1.845 176.608 174.600 0.272 0.000 1.046 216 S CA 1.225 59.538 58.200 0.189 0.000 0.953 216 S CB -0.595 62.734 63.200 0.216 0.000 0.856 216 S HN 1.055 nan 8.310 nan 0.000 0.506 217 A N -0.262 122.691 122.820 0.221 0.000 2.147 217 A HA 0.509 4.831 4.320 0.003 0.000 0.211 217 A C 1.544 179.188 177.584 0.101 0.000 1.160 217 A CA 0.919 53.090 52.037 0.224 0.000 0.781 217 A CB -0.766 18.242 19.000 0.013 0.000 0.842 217 A HN 1.343 nan 8.150 nan 0.000 0.475 218 G N -0.219 108.615 108.800 0.056 0.000 2.160 218 G HA2 -0.280 3.682 3.960 0.003 0.000 0.244 218 G HA3 -0.280 3.682 3.960 0.003 0.000 0.244 218 G C 0.640 175.541 174.900 0.002 0.000 1.022 218 G CA 0.850 45.970 45.100 0.033 0.000 0.741 218 G HN 1.346 nan 8.290 nan 0.000 0.508 219 I N -4.966 115.593 120.570 -0.019 0.000 4.578 219 I HA 0.466 4.638 4.170 0.003 0.000 0.312 219 I C 1.806 177.907 176.117 -0.027 0.000 1.224 219 I CA 0.839 62.130 61.300 -0.015 0.000 1.318 219 I CB -0.282 37.712 38.000 -0.009 0.000 1.388 219 I HN 0.071 nan 8.210 nan 0.000 0.461 220 G N 1.821 110.577 108.800 -0.074 0.000 2.658 220 G HA2 0.043 4.004 3.960 0.003 0.000 0.217 220 G HA3 0.043 4.004 3.960 0.003 0.000 0.217 220 G C 1.566 176.361 174.900 -0.175 0.000 1.319 220 G CA 0.404 45.441 45.100 -0.104 0.000 0.885 220 G HN 0.165 nan 8.290 nan 0.000 0.553 221 R N 0.454 120.729 120.500 -0.375 0.000 2.091 221 R HA -0.043 4.298 4.340 0.003 0.000 0.238 221 R C 2.983 179.165 176.300 -0.196 0.000 1.136 221 R CA 1.539 57.303 56.100 -0.561 0.000 0.959 221 R CB -0.465 29.206 30.300 -1.049 0.000 0.856 221 R HN 0.293 nan 8.270 nan 0.000 0.437 222 S N 0.092 115.703 115.700 -0.148 0.000 2.370 222 S HA -0.118 4.353 4.470 0.003 0.000 0.226 222 S C 2.046 176.669 174.600 0.039 0.000 1.033 222 S CA 1.353 59.530 58.200 -0.039 0.000 1.011 222 S CB -0.451 62.723 63.200 -0.044 0.000 0.852 222 S HN 0.637 nan 8.310 nan 0.000 0.457 223 G N 1.241 110.046 108.800 0.008 0.000 2.418 223 G HA2 -0.187 3.774 3.960 0.003 0.000 0.217 223 G HA3 -0.187 3.774 3.960 0.003 0.000 0.217 223 G C 1.463 176.393 174.900 0.051 0.000 1.158 223 G CA 1.464 46.578 45.100 0.024 0.000 0.771 223 G HN 0.476 nan 8.290 nan 0.000 0.545 224 T N 0.775 115.376 114.554 0.077 0.000 2.652 224 T HA -0.180 4.171 4.350 0.003 0.000 0.267 224 T C 1.922 176.758 174.700 0.226 0.000 1.039 224 T CA 1.349 63.517 62.100 0.113 0.000 1.153 224 T CB -0.345 68.606 68.868 0.138 0.000 0.863 224 T HN 0.257 nan 8.240 nan 0.000 0.428 225 F N 1.271 121.359 119.950 0.229 0.000 2.069 225 F HA -0.190 4.338 4.527 0.002 0.000 0.298 225 F C 2.488 178.299 175.800 0.019 0.000 1.113 225 F CA 1.099 59.294 58.000 0.325 0.000 1.214 225 F CB -0.619 38.483 39.000 0.171 0.000 0.978 225 F HN 0.180 nan 8.300 nan 0.000 0.474 226 C N 0.006 119.301 119.300 -0.009 0.000 2.440 226 C HA -0.091 4.370 4.460 0.003 0.000 0.278 226 C C 2.622 177.396 174.990 -0.360 0.000 1.295 226 C CA 0.701 59.420 59.018 -0.498 0.000 1.738 226 C CB -1.423 25.877 27.740 -0.733 0.000 1.987 226 C HN 0.647 nan 8.230 nan 0.000 0.492 227 L N 2.082 123.214 121.223 -0.153 0.000 2.027 227 L HA -0.004 4.338 4.340 0.003 0.000 0.206 227 L C 2.578 179.390 176.870 -0.096 0.000 1.074 227 L CA 2.367 57.154 54.840 -0.089 0.000 0.745 227 L CB -0.967 41.076 42.059 -0.027 0.000 0.898 227 L HN 0.245 nan 8.230 nan 0.000 0.433 228 A N -0.721 122.047 122.820 -0.086 0.000 1.877 228 A HA -0.281 4.041 4.320 0.003 0.000 0.216 228 A C 2.097 179.598 177.584 -0.138 0.000 1.186 228 A CA 1.918 53.906 52.037 -0.082 0.000 0.620 228 A CB -1.108 17.918 19.000 0.043 0.000 0.822 228 A HN 0.583 nan 8.150 nan 0.000 0.443 229 D N -1.104 119.143 120.400 -0.254 0.000 2.104 229 D HA -0.121 4.520 4.640 0.003 0.000 0.194 229 D C 1.968 178.216 176.300 -0.086 0.000 0.994 229 D CA 2.062 55.907 54.000 -0.258 0.000 0.830 229 D CB -0.226 40.367 40.800 -0.344 0.000 0.959 229 D HN 0.342 nan 8.370 nan 0.000 0.452 230 T N -0.925 113.612 114.554 -0.029 0.000 2.746 230 T HA -0.163 4.188 4.350 0.003 0.000 0.267 230 T C 2.202 176.903 174.700 0.002 0.000 1.039 230 T CA 1.233 63.358 62.100 0.041 0.000 1.142 230 T CB -0.631 68.275 68.868 0.063 0.000 0.866 230 T HN 0.299 nan 8.240 nan 0.000 0.444 231 C N 0.938 120.220 119.300 -0.029 0.000 2.429 231 C HA 0.036 4.498 4.460 0.003 0.000 0.277 231 C C 2.697 177.680 174.990 -0.012 0.000 1.262 231 C CA 0.418 59.419 59.018 -0.028 0.000 1.733 231 C CB -1.374 26.329 27.740 -0.062 0.000 2.010 231 C HN 0.524 nan 8.230 nan 0.000 0.483 232 L N -0.239 120.975 121.223 -0.015 0.000 2.046 232 L HA -0.149 4.192 4.340 0.003 0.000 0.208 232 L C 2.530 179.415 176.870 0.026 0.000 1.077 232 L CA 0.905 55.760 54.840 0.025 0.000 0.747 232 L CB -0.647 41.435 42.059 0.038 0.000 0.896 232 L HN 0.262 nan 8.230 nan 0.000 0.432 233 L N -0.346 120.876 121.223 -0.001 0.000 2.046 233 L HA -0.205 4.136 4.340 0.003 0.000 0.208 233 L C 2.383 179.260 176.870 0.011 0.000 1.077 233 L CA 1.762 56.603 54.840 0.002 0.000 0.747 233 L CB -0.773 41.283 42.059 -0.006 0.000 0.896 233 L HN 0.167 nan 8.230 nan 0.000 0.432 234 L N -1.980 119.251 121.223 0.013 0.000 2.093 234 L HA -0.233 4.108 4.340 0.003 0.000 0.208 234 L C 2.513 179.392 176.870 0.016 0.000 1.085 234 L CA 1.116 55.965 54.840 0.015 0.000 0.755 234 L CB -0.384 41.684 42.059 0.016 0.000 0.904 234 L HN 0.275 nan 8.230 nan 0.000 0.435 235 M N -0.652 118.959 119.600 0.020 0.000 2.213 235 M HA -0.217 4.265 4.480 0.003 0.000 0.263 235 M C 1.648 177.963 176.300 0.025 0.000 1.062 235 M CA 1.558 56.872 55.300 0.024 0.000 1.105 235 M CB -0.327 32.293 32.600 0.033 0.000 1.385 235 M HN 0.152 nan 8.290 nan 0.000 0.417 236 D N 0.024 120.442 120.400 0.030 0.000 2.323 236 D HA -0.096 4.546 4.640 0.003 0.000 0.209 236 D C 1.783 178.091 176.300 0.013 0.000 0.973 236 D CA 0.939 54.955 54.000 0.026 0.000 0.874 236 D CB 0.276 41.101 40.800 0.043 0.000 0.930 236 D HN 0.118 nan 8.370 nan 0.000 0.521 237 K N -0.311 120.096 120.400 0.012 0.000 2.202 237 K HA 0.173 4.494 4.320 0.003 0.000 0.201 237 K C 1.965 178.569 176.600 0.006 0.000 1.051 237 K CA 0.442 56.732 56.287 0.006 0.000 0.977 237 K CB 0.221 32.724 32.500 0.005 0.000 0.792 237 K HN -0.111 nan 8.250 nan 0.000 0.469 238 R N 0.326 120.831 120.500 0.009 0.000 2.119 238 R HA 0.091 4.432 4.340 0.003 0.000 0.222 238 R C 0.258 176.561 176.300 0.006 0.000 1.088 238 R CA 0.738 56.843 56.100 0.009 0.000 0.984 238 R CB 0.147 30.454 30.300 0.012 0.000 0.884 238 R HN 0.016 nan 8.270 nan 0.000 0.447 239 K N 0.356 120.760 120.400 0.005 0.000 3.500 239 K HA -0.171 4.150 4.320 0.003 0.000 0.313 239 K C -0.686 175.915 176.600 0.002 0.000 1.338 239 K CA 1.358 57.646 56.287 0.001 0.000 0.963 239 K CB -1.278 31.221 32.500 -0.002 0.000 1.267 239 K HN 0.317 nan 8.250 nan 0.000 0.448 240 D N -0.433 119.971 120.400 0.006 0.000 2.552 240 D HA 0.296 4.938 4.640 0.003 0.000 0.285 240 D C -1.936 174.372 176.300 0.013 0.000 1.206 240 D CA -1.810 52.196 54.000 0.009 0.000 0.826 240 D CB 1.099 41.905 40.800 0.010 0.000 1.179 240 D HN -0.149 nan 8.370 nan 0.000 0.508 241 P HA -0.149 nan 4.420 nan 0.000 0.219 241 P C 1.456 178.768 177.300 0.021 0.000 1.146 241 P CA 1.005 64.115 63.100 0.018 0.000 0.808 241 P CB 0.166 31.879 31.700 0.021 0.000 0.779 242 S N -0.532 115.182 115.700 0.023 0.000 2.469 242 S HA -0.133 4.339 4.470 0.003 0.000 0.238 242 S C 1.869 176.488 174.600 0.031 0.000 0.998 242 S CA 1.432 59.650 58.200 0.030 0.000 0.957 242 S CB -1.387 61.831 63.200 0.030 0.000 0.764 242 S HN 0.281 nan 8.310 nan 0.000 0.514 243 S N 0.317 116.032 115.700 0.025 0.000 2.562 243 S HA 0.211 4.683 4.470 0.003 0.000 0.221 243 S C 0.459 175.075 174.600 0.026 0.000 0.975 243 S CA -0.185 58.031 58.200 0.026 0.000 0.918 243 S CB -0.525 62.688 63.200 0.022 0.000 0.772 243 S HN 0.296 nan 8.310 nan 0.000 0.531 244 V N 3.538 123.465 119.914 0.020 0.000 2.446 244 V HA 0.198 4.320 4.120 0.003 0.000 0.276 244 V C 0.062 176.162 176.094 0.011 0.000 1.030 244 V CA -0.153 62.154 62.300 0.012 0.000 1.033 244 V CB 0.474 32.297 31.823 0.001 0.000 0.993 244 V HN 0.386 nan 8.190 nan 0.000 0.477 245 D N 4.895 125.306 120.400 0.018 0.000 2.412 245 D HA 0.290 4.932 4.640 0.003 0.000 0.224 245 D C 0.994 177.296 176.300 0.003 0.000 1.093 245 D CA -0.308 53.710 54.000 0.030 0.000 0.850 245 D CB 1.182 42.011 40.800 0.050 0.000 1.046 245 D HN 0.429 nan 8.370 nan 0.000 0.507 246 I N 3.182 123.713 120.570 -0.066 0.000 2.286 246 I HA -0.289 3.883 4.170 0.003 0.000 0.248 246 I C 2.122 178.237 176.117 -0.002 0.000 1.115 246 I CA 0.960 62.179 61.300 -0.134 0.000 1.392 246 I CB 0.042 37.740 38.000 -0.503 0.000 1.065 246 I HN 0.318 nan 8.210 nan 0.000 0.418 247 K N 0.870 121.325 120.400 0.092 0.000 2.057 247 K HA -0.198 4.124 4.320 0.003 0.000 0.207 247 K C 2.215 178.878 176.600 0.104 0.000 1.049 247 K CA 1.061 57.437 56.287 0.149 0.000 0.931 247 K CB -0.235 32.375 32.500 0.185 0.000 0.714 247 K HN 0.219 nan 8.250 nan 0.000 0.440 248 K N 1.809 122.258 120.400 0.081 0.000 2.097 248 K HA -0.094 4.228 4.320 0.003 0.000 0.205 248 K C 1.918 178.564 176.600 0.077 0.000 1.050 248 K CA 1.224 57.554 56.287 0.072 0.000 0.938 248 K CB -0.150 32.386 32.500 0.060 0.000 0.718 248 K HN -0.017 nan 8.250 nan 0.000 0.442 249 V N 2.017 121.969 119.914 0.064 0.000 2.307 249 V HA -0.233 3.888 4.120 0.003 0.000 0.245 249 V C 2.555 178.705 176.094 0.092 0.000 1.045 249 V CA 1.472 63.813 62.300 0.069 0.000 1.024 249 V CB -0.549 31.295 31.823 0.035 0.000 0.651 249 V HN 0.281 nan 8.190 nan 0.000 0.449 250 L N -0.291 120.984 121.223 0.087 0.000 2.046 250 L HA -0.138 4.204 4.340 0.003 0.000 0.208 250 L C 2.170 179.118 176.870 0.131 0.000 1.077 250 L CA 1.851 56.758 54.840 0.111 0.000 0.747 250 L CB -0.604 41.532 42.059 0.128 0.000 0.896 250 L HN 0.204 nan 8.230 nan 0.000 0.432 251 L N -0.854 120.439 121.223 0.117 0.000 2.083 251 L HA -0.220 4.122 4.340 0.003 0.000 0.209 251 L C 2.197 179.149 176.870 0.136 0.000 1.083 251 L CA 1.569 56.474 54.840 0.109 0.000 0.752 251 L CB -0.567 41.539 42.059 0.077 0.000 0.899 251 L HN 0.318 nan 8.230 nan 0.000 0.433 252 D N -0.277 120.216 120.400 0.154 0.000 2.117 252 D HA -0.193 4.449 4.640 0.003 0.000 0.197 252 D C 2.379 178.885 176.300 0.342 0.000 0.987 252 D CA 1.179 55.308 54.000 0.215 0.000 0.829 252 D CB 0.081 41.022 40.800 0.234 0.000 0.961 252 D HN 0.160 nan 8.370 nan 0.000 0.460 253 M N -0.371 119.409 119.600 0.300 0.000 2.159 253 M HA -0.110 4.371 4.480 0.003 0.000 0.263 253 M C 2.032 178.567 176.300 0.392 0.000 1.063 253 M CA 1.181 56.700 55.300 0.365 0.000 1.110 253 M CB -0.156 32.562 32.600 0.196 0.000 1.374 253 M HN -0.049 nan 8.290 nan 0.000 0.411 254 R N 0.356 121.025 120.500 0.281 0.000 2.328 254 R HA -0.070 4.271 4.340 0.003 0.000 0.207 254 R C 1.728 178.252 176.300 0.373 0.000 1.056 254 R CA 0.714 56.982 56.100 0.281 0.000 1.016 254 R CB -0.110 30.306 30.300 0.194 0.000 0.872 254 R HN 0.427 nan 8.270 nan 0.000 0.471 255 K N -0.637 119.924 120.400 0.269 0.000 2.296 255 K HA -0.042 4.280 4.320 0.003 0.000 0.200 255 K C 0.966 177.679 176.600 0.188 0.000 1.048 255 K CA 0.961 57.349 56.287 0.168 0.000 0.966 255 K CB 0.193 32.557 32.500 -0.227 0.000 0.754 255 K HN 0.129 nan 8.250 nan 0.000 0.466 256 F N 0.080 120.328 119.950 0.496 0.000 2.622 256 F HA 0.204 4.731 4.527 -0.001 0.000 0.288 256 F C 0.794 176.753 175.800 0.265 0.000 1.120 256 F CA -0.216 58.005 58.000 0.369 0.000 1.423 256 F CB 0.566 39.687 39.000 0.201 0.000 1.127 256 F HN -0.222 nan 8.300 nan 0.000 0.588 257 R N 1.128 121.820 120.500 0.320 0.000 2.535 257 R HA 0.405 4.747 4.340 0.003 0.000 0.274 257 R C -0.773 175.445 176.300 -0.137 0.000 1.090 257 R CA -0.718 55.319 56.100 -0.106 0.000 0.930 257 R CB 1.432 31.723 30.300 -0.015 0.000 1.223 257 R HN 0.113 nan 8.270 nan 0.000 0.441 258 M N 2.064 121.376 119.600 -0.479 0.000 2.245 258 M HA 0.375 4.857 4.480 0.003 0.000 0.330 258 M C 0.953 177.237 176.300 -0.028 0.000 1.098 258 M CA 1.198 56.417 55.300 -0.135 0.000 1.172 258 M CB 0.714 33.200 32.600 -0.191 0.000 1.467 258 M HN 0.794 nan 8.290 nan 0.000 0.454 259 G N 2.039 110.867 108.800 0.046 0.000 2.203 259 G HA2 -0.228 3.734 3.960 0.003 0.000 0.263 259 G HA3 -0.228 3.734 3.960 0.003 0.000 0.263 259 G C -0.038 174.914 174.900 0.087 0.000 1.012 259 G CA 0.271 45.410 45.100 0.065 0.000 0.749 259 G HN 0.792 nan 8.290 nan 0.000 0.512 260 L N 0.408 121.685 121.223 0.090 0.000 2.540 260 L HA 0.223 4.565 4.340 0.003 0.000 0.276 260 L C 1.024 177.978 176.870 0.140 0.000 1.212 260 L CA -0.109 54.785 54.840 0.091 0.000 0.893 260 L CB 0.111 42.226 42.059 0.094 0.000 1.138 260 L HN 0.290 nan 8.230 nan 0.000 0.491 261 I N 2.582 123.218 120.570 0.109 0.000 7.505 261 I HA -0.203 3.968 4.170 0.003 0.000 0.126 261 I C 0.674 176.898 176.117 0.179 0.000 1.841 261 I CA 0.281 61.659 61.300 0.129 0.000 2.037 261 I CB -0.848 37.272 38.000 0.201 0.000 3.664 261 I HN 0.849 nan 8.210 nan 0.000 0.169 262 Q N 4.383 124.212 119.800 0.048 0.000 2.398 262 Q HA 0.092 4.433 4.340 0.003 0.000 0.204 262 Q C 0.793 176.768 176.000 -0.043 0.000 0.932 262 Q CA 1.937 57.776 55.803 0.060 0.000 0.916 262 Q CB 0.493 29.219 28.738 -0.020 0.000 1.024 262 Q HN 0.838 nan 8.270 nan 0.000 0.504 263 T N -5.503 108.853 114.554 -0.330 0.000 2.841 263 T HA 0.739 5.090 4.350 0.003 0.000 0.296 263 T C 0.642 174.787 174.700 -0.925 0.000 1.166 263 T CA -0.451 61.338 62.100 -0.519 0.000 1.007 263 T CB 0.942 69.686 68.868 -0.206 0.000 1.253 263 T HN -0.081 nan 8.240 nan 0.000 0.511 264 A N 0.380 122.782 122.820 -0.697 0.000 1.930 264 A HA -0.002 4.320 4.320 0.003 0.000 0.217 264 A C 1.903 179.314 177.584 -0.288 0.000 1.175 264 A CA 1.978 53.779 52.037 -0.394 0.000 0.627 264 A CB -1.174 17.829 19.000 0.006 0.000 0.815 264 A HN 0.924 nan 8.150 nan 0.000 0.443 265 D N -0.523 119.732 120.400 -0.240 0.000 2.144 265 D HA -0.143 4.498 4.640 0.003 0.000 0.199 265 D C 2.139 178.333 176.300 -0.177 0.000 0.984 265 D CA 1.342 55.209 54.000 -0.222 0.000 0.834 265 D CB -0.185 40.531 40.800 -0.141 0.000 0.955 265 D HN 0.588 nan 8.370 nan 0.000 0.465 266 Q N -0.374 119.345 119.800 -0.135 0.000 2.167 266 Q HA -0.063 4.278 4.340 0.003 0.000 0.202 266 Q C 2.292 178.296 176.000 0.006 0.000 0.970 266 Q CA 0.357 56.160 55.803 -0.001 0.000 0.855 266 Q CB 0.094 28.837 28.738 0.008 0.000 0.911 266 Q HN 0.361 nan 8.270 nan 0.000 0.438 267 L N 0.597 121.769 121.223 -0.086 0.000 2.027 267 L HA -0.210 4.132 4.340 0.003 0.000 0.206 267 L C 2.655 179.509 176.870 -0.026 0.000 1.074 267 L CA 1.379 56.258 54.840 0.064 0.000 0.745 267 L CB -0.283 41.891 42.059 0.192 0.000 0.898 267 L HN 0.214 nan 8.230 nan 0.000 0.433 268 R N -0.667 119.525 120.500 -0.514 0.000 2.083 268 R HA -0.287 4.055 4.340 0.003 0.000 0.237 268 R C 2.356 178.523 176.300 -0.221 0.000 1.137 268 R CA 2.249 57.770 56.100 -0.965 0.000 0.951 268 R CB -0.612 28.880 30.300 -1.347 0.000 0.851 268 R HN 0.308 nan 8.270 nan 0.000 0.434 269 F N 1.220 121.003 119.950 -0.277 0.000 2.171 269 F HA -0.160 4.368 4.527 0.002 0.000 0.300 269 F C 2.192 177.878 175.800 -0.189 0.000 1.090 269 F CA 1.869 59.732 58.000 -0.229 0.000 1.293 269 F CB -0.275 38.563 39.000 -0.270 0.000 1.013 269 F HN -0.000 nan 8.300 nan 0.000 0.486 270 S N -0.614 115.026 115.700 -0.099 0.000 2.368 270 S HA -0.215 4.256 4.470 0.003 0.000 0.225 270 S C 1.773 176.283 174.600 -0.151 0.000 1.030 270 S CA 1.404 59.502 58.200 -0.170 0.000 0.999 270 S CB -0.724 62.467 63.200 -0.016 0.000 0.844 270 S HN 0.468 nan 8.310 nan 0.000 0.459 271 Y N 1.837 122.070 120.300 -0.112 0.000 2.145 271 Y HA -0.053 4.499 4.550 0.002 0.000 0.286 271 Y C 2.187 177.944 175.900 -0.239 0.000 1.145 271 Y CA 0.880 58.964 58.100 -0.027 0.000 1.148 271 Y CB -0.593 38.045 38.460 0.296 0.000 0.981 271 Y HN 0.145 nan 8.280 nan 0.000 0.507 272 L N -0.969 120.130 121.223 -0.207 0.000 2.013 272 L HA -0.332 4.009 4.340 0.003 0.000 0.212 272 L C 2.661 179.275 176.870 -0.427 0.000 1.073 272 L CA 1.417 56.006 54.840 -0.418 0.000 0.753 272 L CB -0.969 40.843 42.059 -0.411 0.000 0.890 272 L HN 0.259 nan 8.230 nan 0.000 0.432 273 A N -0.628 121.839 122.820 -0.588 0.000 1.902 273 A HA -0.142 4.180 4.320 0.003 0.000 0.217 273 A C 2.295 179.726 177.584 -0.256 0.000 1.181 273 A CA 1.792 53.528 52.037 -0.502 0.000 0.623 273 A CB -0.761 17.853 19.000 -0.642 0.000 0.818 273 A HN 0.223 nan 8.150 nan 0.000 0.443 274 V N 0.041 119.830 119.914 -0.207 0.000 2.358 274 V HA -0.232 3.889 4.120 0.003 0.000 0.246 274 V C 2.407 178.460 176.094 -0.069 0.000 1.047 274 V CA 1.887 64.120 62.300 -0.111 0.000 1.035 274 V CB -0.640 31.106 31.823 -0.128 0.000 0.658 274 V HN 0.562 nan 8.190 nan 0.000 0.452 275 I N 0.174 120.683 120.570 -0.102 0.000 2.179 275 I HA -0.249 3.922 4.170 0.003 0.000 0.242 275 I C 2.627 178.726 176.117 -0.029 0.000 1.088 275 I CA 1.899 63.160 61.300 -0.066 0.000 1.357 275 I CB -0.269 37.654 38.000 -0.129 0.000 1.051 275 I HN 0.360 nan 8.210 nan 0.000 0.409 276 E N 1.320 121.479 120.200 -0.068 0.000 2.047 276 E HA -0.145 4.207 4.350 0.003 0.000 0.191 276 E C 2.172 178.881 176.600 0.182 0.000 0.987 276 E CA 1.634 58.050 56.400 0.027 0.000 0.799 276 E CB -0.570 29.084 29.700 -0.078 0.000 0.752 276 E HN 0.369 nan 8.360 nan 0.000 0.449 277 G N 0.275 109.121 108.800 0.076 0.000 2.450 277 G HA2 -0.249 3.712 3.960 0.003 0.000 0.220 277 G HA3 -0.249 3.712 3.960 0.003 0.000 0.220 277 G C 1.697 176.810 174.900 0.355 0.000 1.130 277 G CA 1.020 46.276 45.100 0.259 0.000 0.760 277 G HN 0.453 nan 8.290 nan 0.000 0.557 278 A N 1.253 124.190 122.820 0.196 0.000 1.940 278 A HA -0.068 4.253 4.320 0.003 0.000 0.219 278 A C 2.378 180.050 177.584 0.148 0.000 1.176 278 A CA 1.985 54.111 52.037 0.149 0.000 0.631 278 A CB -0.257 18.789 19.000 0.076 0.000 0.814 278 A HN 0.293 nan 8.150 nan 0.000 0.446 279 K N -0.914 119.589 120.400 0.172 0.000 2.103 279 K HA -0.169 4.153 4.320 0.003 0.000 0.207 279 K C 1.745 178.404 176.600 0.099 0.000 1.048 279 K CA 1.561 57.921 56.287 0.121 0.000 0.930 279 K CB -0.775 31.802 32.500 0.129 0.000 0.716 279 K HN 0.633 nan 8.250 nan 0.000 0.444 280 F N 1.836 121.811 119.950 0.041 0.000 2.128 280 F HA -0.103 4.426 4.527 0.002 0.000 0.295 280 F C 2.027 177.823 175.800 -0.007 0.000 1.100 280 F CA 0.803 58.752 58.000 -0.086 0.000 1.260 280 F CB 0.016 38.893 39.000 -0.206 0.000 1.009 280 F HN -0.217 nan 8.300 nan 0.000 0.476 281 I N 0.287 120.906 120.570 0.081 0.000 2.264 281 I HA -0.301 3.871 4.170 0.003 0.000 0.248 281 I C 2.302 178.347 176.117 -0.121 0.000 1.111 281 I CA 1.448 62.747 61.300 -0.001 0.000 1.382 281 I CB -1.208 36.885 38.000 0.154 0.000 1.060 281 I HN 0.316 nan 8.210 nan 0.000 0.418 282 M N -0.081 119.475 119.600 -0.074 0.000 2.296 282 M HA -0.040 4.442 4.480 0.003 0.000 0.265 282 M C 1.554 177.775 176.300 -0.131 0.000 1.064 282 M CA 1.546 56.801 55.300 -0.075 0.000 1.109 282 M CB -0.421 32.163 32.600 -0.028 0.000 1.396 282 M HN 0.398 nan 8.290 nan 0.000 0.430 283 G N -2.160 106.506 108.800 -0.224 0.000 3.246 283 G HA2 -0.128 3.834 3.960 0.003 0.000 0.218 283 G HA3 -0.128 3.834 3.960 0.003 0.000 0.218 283 G C -0.150 174.612 174.900 -0.231 0.000 0.978 283 G CA -0.099 44.864 45.100 -0.228 0.000 0.825 283 G HN 0.374 nan 8.290 nan 0.000 0.546 284 D N 2.361 122.645 120.400 -0.194 0.000 2.368 284 D HA 0.289 4.930 4.640 0.003 0.000 0.268 284 D C 1.804 178.017 176.300 -0.146 0.000 1.298 284 D CA 0.802 54.721 54.000 -0.135 0.000 0.938 284 D CB 1.004 41.752 40.800 -0.088 0.000 1.101 284 D HN 0.336 nan 8.370 nan 0.000 0.509 285 S N 1.464 117.097 115.700 -0.112 0.000 2.603 285 S HA -0.079 4.393 4.470 0.003 0.000 0.220 285 S C 1.433 176.019 174.600 -0.024 0.000 0.967 285 S CA 0.503 58.674 58.200 -0.049 0.000 0.920 285 S CB 0.020 63.187 63.200 -0.055 0.000 0.773 285 S HN 0.349 nan 8.310 nan 0.000 0.529 286 S N -0.357 115.298 115.700 -0.075 0.000 2.540 286 S HA 0.251 4.722 4.470 0.003 0.000 0.222 286 S C 1.347 175.818 174.600 -0.215 0.000 1.008 286 S CA 0.246 58.379 58.200 -0.112 0.000 0.939 286 S CB -0.032 63.116 63.200 -0.086 0.000 0.865 286 S HN 0.261 nan 8.310 nan 0.000 0.499 287 V N 1.913 121.657 119.914 -0.282 0.000 2.515 287 V HA -0.134 3.987 4.120 0.003 0.000 0.250 287 V C 2.613 178.039 176.094 -1.114 0.000 1.058 287 V CA 2.372 64.329 62.300 -0.572 0.000 1.064 287 V CB -0.432 31.109 31.823 -0.471 0.000 0.675 287 V HN 0.696 nan 8.190 nan 0.000 0.461 288 Q N -0.538 118.693 119.800 -0.949 0.000 2.079 288 Q HA -0.216 4.125 4.340 0.003 0.000 0.200 288 Q C 1.837 177.539 176.000 -0.496 0.000 0.974 288 Q CA 2.123 57.302 55.803 -1.040 0.000 0.840 288 Q CB -0.103 28.099 28.738 -0.893 0.000 0.898 288 Q HN 0.698 nan 8.270 nan 0.000 0.430 289 D N 0.340 120.548 120.400 -0.320 0.000 2.144 289 D HA -0.187 4.455 4.640 0.003 0.000 0.199 289 D C 1.906 178.126 176.300 -0.132 0.000 0.984 289 D CA 1.092 55.000 54.000 -0.154 0.000 0.834 289 D CB -0.208 40.531 40.800 -0.100 0.000 0.955 289 D HN 0.448 nan 8.370 nan 0.000 0.465 290 Q N -0.321 119.343 119.800 -0.227 0.000 2.096 290 Q HA -0.150 4.192 4.340 0.003 0.000 0.204 290 Q C 2.232 178.217 176.000 -0.025 0.000 0.982 290 Q CA 1.001 56.717 55.803 -0.147 0.000 0.850 290 Q CB -0.110 28.511 28.738 -0.197 0.000 0.901 290 Q HN 0.468 nan 8.270 nan 0.000 0.422 291 W N 1.138 122.399 121.300 -0.066 0.000 2.418 291 W HA -0.042 4.620 4.660 0.003 0.000 0.292 291 W C 2.168 178.673 176.519 -0.024 0.000 1.213 291 W CA 0.487 57.793 57.345 -0.065 0.000 1.283 291 W CB -0.833 28.582 29.460 -0.075 0.000 1.119 291 W HN 0.148 nan 8.180 nan 0.000 0.542 292 K N 1.139 121.655 120.400 0.193 0.000 2.015 292 K HA -0.276 4.045 4.320 0.003 0.000 0.216 292 K C 1.980 178.667 176.600 0.146 0.000 1.052 292 K CA 2.261 58.656 56.287 0.180 0.000 0.937 292 K CB -0.375 32.187 32.500 0.103 0.000 0.719 292 K HN -0.176 nan 8.250 nan 0.000 0.446 293 E N 0.305 120.556 120.200 0.085 0.000 2.028 293 E HA -0.083 4.268 4.350 0.003 0.000 0.191 293 E C 1.990 178.573 176.600 -0.028 0.000 0.988 293 E CA 1.429 57.874 56.400 0.075 0.000 0.799 293 E CB -0.345 29.395 29.700 0.066 0.000 0.755 293 E HN 0.343 nan 8.360 nan 0.000 0.447 294 L N 0.644 121.819 121.223 -0.080 0.000 2.089 294 L HA -0.253 4.089 4.340 0.003 0.000 0.213 294 L C 2.362 178.884 176.870 -0.580 0.000 1.079 294 L CA 1.749 56.421 54.840 -0.281 0.000 0.758 294 L CB -0.598 41.428 42.059 -0.055 0.000 0.891 294 L HN 0.255 nan 8.230 nan 0.000 0.433 295 S N -1.992 113.555 115.700 -0.254 0.000 2.555 295 S HA -0.162 4.309 4.470 0.003 0.000 0.230 295 S C 0.548 175.099 174.600 -0.081 0.000 0.978 295 S CA 0.201 58.254 58.200 -0.245 0.000 0.934 295 S CB -0.691 62.429 63.200 -0.133 0.000 0.766 295 S HN 0.647 nan 8.310 nan 0.000 0.533 296 H N 1.072 120.219 119.070 0.128 0.000 2.506 296 H HA -0.127 4.430 4.556 0.003 0.000 0.323 296 H C 0.825 176.263 175.328 0.183 0.000 1.076 296 H CA 0.699 56.822 56.048 0.126 0.000 1.108 296 H CB -2.007 27.800 29.762 0.076 0.000 1.569 296 H HN 0.569 nan 8.280 nan 0.000 0.399 297 E N 0.275 120.667 120.200 0.319 0.000 2.333 297 E HA -0.166 4.185 4.350 0.003 0.000 0.200 297 E C 0.763 177.436 176.600 0.122 0.000 1.010 297 E CA 1.123 57.679 56.400 0.260 0.000 0.841 297 E CB 0.194 30.020 29.700 0.210 0.000 0.757 297 E HN 0.541 nan 8.360 nan 0.000 0.508 298 D N 0.000 120.471 120.400 0.119 0.000 6.856 298 D HA 0.000 4.642 4.640 0.003 0.000 0.175 298 D CA 0.000 54.037 54.000 0.061 0.000 0.868 298 D CB 0.000 40.833 40.800 0.055 0.000 0.688 298 D HN 0.000 nan 8.370 nan 0.000 0.683