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 1eeo_1_A DATA FIRST_RESID 2 DATA SEQUENCE EMEKEFEQID KSGSWAAIYQ DIRHEASDFP CRVAKLPKNK NRNRYRDVSP DATA SEQUENCE FDHSRIKLHQ EDNDYINASL IKMEEAQRSY ILTQGPLPNT CGHFWEMVWE DATA SEQUENCE QKSRGVVMLN RVMEKGSLKC AQYWPQKEEK EMIFEDTNLK LTLISEDIKS DATA SEQUENCE YYTVRQLELE NLTTQETREI LHFHYTTWPD FGVPESPASF LNFLFKVRES DATA SEQUENCE GSLSPEHGPV VVHSSAGIGR SGTFCLADTC LLLMDKRKDP SSVDIKKVLL DATA SEQUENCE EMRKFRMGLI QTADQLRFSY LAVIEGAKFI MGDSSVQDQW KELSHED VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.662 176.600 0.104 0.000 1.382 2 E CA 0.000 56.441 56.400 0.068 0.000 0.976 2 E CB 0.000 29.736 29.700 0.061 0.000 0.812 3 M N 1.606 121.272 119.600 0.110 0.000 2.213 3 M HA -0.141 4.335 4.480 -0.008 0.000 0.263 3 M C 1.078 177.532 176.300 0.257 0.000 1.062 3 M CA 1.953 57.361 55.300 0.180 0.000 1.105 3 M CB 0.156 32.825 32.600 0.114 0.000 1.385 3 M HN 0.542 nan 8.290 nan 0.000 0.417 4 E N 0.196 120.496 120.200 0.168 0.000 2.106 4 E HA -0.212 4.134 4.350 -0.008 0.000 0.192 4 E C 1.894 178.620 176.600 0.211 0.000 0.984 4 E CA 1.323 57.826 56.400 0.171 0.000 0.806 4 E CB -0.216 29.537 29.700 0.088 0.000 0.750 4 E HN 0.468 nan 8.360 nan 0.000 0.458 5 K N 0.914 121.405 120.400 0.151 0.000 2.062 5 K HA -0.186 4.129 4.320 -0.008 0.000 0.205 5 K C 2.152 178.823 176.600 0.118 0.000 1.051 5 K CA 1.346 57.703 56.287 0.116 0.000 0.941 5 K CB 0.061 32.607 32.500 0.077 0.000 0.719 5 K HN 0.083 nan 8.250 nan 0.000 0.440 6 E N -0.188 120.107 120.200 0.159 0.000 2.051 6 E HA -0.212 4.133 4.350 -0.008 0.000 0.192 6 E C 1.872 178.529 176.600 0.095 0.000 0.991 6 E CA 1.101 57.585 56.400 0.139 0.000 0.799 6 E CB -0.217 29.630 29.700 0.246 0.000 0.748 6 E HN 0.351 nan 8.360 nan 0.000 0.449 7 F N 1.892 121.912 119.950 0.116 0.000 2.091 7 F HA -0.229 4.293 4.527 -0.008 0.000 0.299 7 F C 2.269 178.070 175.800 0.001 0.000 1.103 7 F CA 2.243 60.282 58.000 0.065 0.000 1.228 7 F CB -0.185 38.944 39.000 0.214 0.000 0.984 7 F HN 0.058 nan 8.300 nan 0.000 0.477 8 E N -0.296 120.013 120.200 0.181 0.000 2.077 8 E HA -0.309 4.036 4.350 -0.008 0.000 0.193 8 E C 2.307 178.838 176.600 -0.116 0.000 0.989 8 E CA 1.284 57.719 56.400 0.058 0.000 0.800 8 E CB -0.303 29.477 29.700 0.134 0.000 0.746 8 E HN 0.639 nan 8.360 nan 0.000 0.452 9 Q N 0.380 120.113 119.800 -0.112 0.000 2.061 9 Q HA -0.207 4.129 4.340 -0.008 0.000 0.204 9 Q C 2.140 177.964 176.000 -0.292 0.000 0.984 9 Q CA 1.987 57.698 55.803 -0.153 0.000 0.846 9 Q CB -0.101 28.572 28.738 -0.109 0.000 0.902 9 Q HN 0.380 nan 8.270 nan 0.000 0.421 10 I N 0.253 120.530 120.570 -0.489 0.000 2.202 10 I HA -0.226 3.940 4.170 -0.008 0.000 0.242 10 I C 1.999 177.616 176.117 -0.834 0.000 1.091 10 I CA 1.372 62.183 61.300 -0.815 0.000 1.368 10 I CB -0.306 36.803 38.000 -1.484 0.000 1.058 10 I HN 0.281 nan 8.210 nan 0.000 0.410 11 D N 0.981 120.941 120.400 -0.734 0.000 2.097 11 D HA -0.180 4.456 4.640 -0.008 0.000 0.195 11 D C 2.185 178.377 176.300 -0.179 0.000 0.989 11 D CA 1.248 55.044 54.000 -0.340 0.000 0.827 11 D CB 0.142 40.757 40.800 -0.309 0.000 0.966 11 D HN -0.021 nan 8.370 nan 0.000 0.456 12 K N -0.087 120.214 120.400 -0.164 0.000 2.211 12 K HA -0.031 4.284 4.320 -0.008 0.000 0.203 12 K C 2.013 178.553 176.600 -0.100 0.000 1.050 12 K CA 1.004 57.237 56.287 -0.090 0.000 0.945 12 K CB -0.186 32.276 32.500 -0.063 0.000 0.732 12 K HN 0.259 nan 8.250 nan 0.000 0.451 13 S N -0.790 114.817 115.700 -0.155 0.000 2.575 13 S HA 0.115 4.580 4.470 -0.008 0.000 0.215 13 S C 1.166 175.689 174.600 -0.129 0.000 0.966 13 S CA 0.422 58.542 58.200 -0.134 0.000 0.911 13 S CB 0.124 63.230 63.200 -0.155 0.000 0.780 13 S HN 0.330 nan 8.310 nan 0.000 0.514 14 G N 1.041 109.756 108.800 -0.142 0.000 2.295 14 G HA2 -0.239 3.716 3.960 -0.008 0.000 0.287 14 G HA3 -0.239 3.716 3.960 -0.008 0.000 0.287 14 G C 0.336 175.165 174.900 -0.118 0.000 1.055 14 G CA 0.312 45.360 45.100 -0.086 0.000 0.922 14 G HN 0.622 nan 8.290 nan 0.000 0.503 15 S N -1.387 114.154 115.700 -0.264 0.000 2.582 15 S HA 0.230 4.696 4.470 -0.008 0.000 0.234 15 S C 1.569 176.008 174.600 -0.269 0.000 0.961 15 S CA 0.119 58.166 58.200 -0.255 0.000 0.953 15 S CB -0.103 62.919 63.200 -0.297 0.000 0.800 15 S HN 0.596 nan 8.310 nan 0.000 0.471 16 W N 2.246 123.488 121.300 -0.095 0.000 2.355 16 W HA -0.142 4.512 4.660 -0.009 0.000 0.309 16 W C 2.602 179.136 176.519 0.024 0.000 1.206 16 W CA 1.009 58.310 57.345 -0.074 0.000 1.284 16 W CB -0.326 29.069 29.460 -0.109 0.000 1.145 16 W HN 0.361 nan 8.180 nan 0.000 0.502 17 A N 0.311 123.274 122.820 0.239 0.000 1.933 17 A HA -0.092 4.223 4.320 -0.008 0.000 0.218 17 A C 2.018 179.702 177.584 0.166 0.000 1.175 17 A CA 2.268 54.432 52.037 0.213 0.000 0.628 17 A CB -1.234 17.847 19.000 0.136 0.000 0.814 17 A HN 0.215 nan 8.150 nan 0.000 0.444 18 A N -0.134 122.731 122.820 0.075 0.000 1.898 18 A HA -0.008 4.308 4.320 -0.008 0.000 0.216 18 A C 2.039 179.643 177.584 0.033 0.000 1.181 18 A CA 1.458 53.509 52.037 0.024 0.000 0.620 18 A CB -0.438 18.545 19.000 -0.029 0.000 0.819 18 A HN 0.393 nan 8.150 nan 0.000 0.442 19 I N -1.446 119.143 120.570 0.032 0.000 2.179 19 I HA -0.217 3.948 4.170 -0.008 0.000 0.242 19 I C 2.434 178.652 176.117 0.168 0.000 1.088 19 I CA 1.638 62.970 61.300 0.053 0.000 1.357 19 I CB -1.290 36.694 38.000 -0.026 0.000 1.051 19 I HN 0.559 nan 8.210 nan 0.000 0.409 20 Y N 1.957 122.337 120.300 0.134 0.000 2.181 20 Y HA -0.286 4.259 4.550 -0.008 0.000 0.288 20 Y C 2.727 178.695 175.900 0.113 0.000 1.146 20 Y CA 2.001 60.194 58.100 0.156 0.000 1.164 20 Y CB -0.481 38.085 38.460 0.177 0.000 0.982 20 Y HN 0.150 nan 8.280 nan 0.000 0.515 21 Q N 0.435 120.205 119.800 -0.051 0.000 2.167 21 Q HA -0.161 4.174 4.340 -0.008 0.000 0.202 21 Q C 1.737 177.689 176.000 -0.081 0.000 0.970 21 Q CA 1.976 57.701 55.803 -0.130 0.000 0.855 21 Q CB -0.494 28.231 28.738 -0.021 0.000 0.911 21 Q HN 0.589 nan 8.270 nan 0.000 0.438 22 D N -0.843 119.541 120.400 -0.027 0.000 2.117 22 D HA -0.097 4.538 4.640 -0.008 0.000 0.198 22 D C 1.597 177.916 176.300 0.031 0.000 0.982 22 D CA 1.090 55.097 54.000 0.012 0.000 0.828 22 D CB -0.038 40.769 40.800 0.012 0.000 0.967 22 D HN 0.373 nan 8.370 nan 0.000 0.464 23 I N 0.005 120.573 120.570 -0.002 0.000 2.226 23 I HA -0.223 3.943 4.170 -0.008 0.000 0.245 23 I C 2.560 178.646 176.117 -0.051 0.000 1.100 23 I CA 0.873 62.175 61.300 0.005 0.000 1.374 23 I CB -0.196 37.837 38.000 0.055 0.000 1.057 23 I HN -0.000 nan 8.210 nan 0.000 0.413 24 R N -0.485 119.914 120.500 -0.168 0.000 2.091 24 R HA -0.223 4.112 4.340 -0.008 0.000 0.238 24 R C 2.442 178.714 176.300 -0.046 0.000 1.136 24 R CA 1.506 57.517 56.100 -0.148 0.000 0.959 24 R CB -0.673 29.482 30.300 -0.242 0.000 0.856 24 R HN 0.510 nan 8.270 nan 0.000 0.437 25 H N 0.745 119.758 119.070 -0.095 0.000 2.387 25 H HA -0.068 4.484 4.556 -0.006 0.000 0.299 25 H C 1.304 176.598 175.328 -0.055 0.000 1.090 25 H CA 1.204 57.213 56.048 -0.065 0.000 1.332 25 H CB 0.458 30.186 29.762 -0.056 0.000 1.386 25 H HN 0.136 nan 8.280 nan 0.000 0.516 26 E N 0.769 120.951 120.200 -0.031 0.000 2.371 26 E HA 0.086 4.432 4.350 -0.008 0.000 0.194 26 E C 0.885 177.428 176.600 -0.095 0.000 1.012 26 E CA 0.303 56.662 56.400 -0.068 0.000 0.860 26 E CB -0.099 29.613 29.700 0.020 0.000 0.811 26 E HN 0.404 nan 8.360 nan 0.000 0.502 27 A N 1.545 124.322 122.820 -0.073 0.000 2.520 27 A HA 0.088 4.404 4.320 -0.008 0.000 0.235 27 A C 0.581 178.093 177.584 -0.121 0.000 1.065 27 A CA -0.033 51.976 52.037 -0.046 0.000 0.764 27 A CB 0.226 19.230 19.000 0.006 0.000 1.002 27 A HN 0.043 nan 8.150 nan 0.000 0.502 28 S N 0.721 116.341 115.700 -0.133 0.000 2.568 28 S HA 0.209 4.674 4.470 -0.008 0.000 0.282 28 S C -0.079 174.254 174.600 -0.444 0.000 1.338 28 S CA 0.075 58.033 58.200 -0.404 0.000 1.045 28 S CB 0.373 63.302 63.200 -0.451 0.000 0.873 28 S HN 0.709 nan 8.310 nan 0.000 0.516 29 D N 1.084 121.035 120.400 -0.749 0.000 2.505 29 D HA 0.498 5.134 4.640 -0.008 0.000 0.250 29 D C -1.487 174.332 176.300 -0.802 0.000 1.164 29 D CA -0.335 53.363 54.000 -0.503 0.000 0.870 29 D CB 0.377 41.002 40.800 -0.291 0.000 1.160 29 D HN 0.188 nan 8.370 nan 0.000 0.549 30 F N 2.911 122.565 119.950 -0.494 0.000 2.593 30 F HA 0.518 5.038 4.527 -0.011 0.000 0.320 30 F C -1.684 174.048 175.800 -0.113 0.000 1.060 30 F CA -1.884 55.837 58.000 -0.465 0.000 0.940 30 F CB 1.501 39.989 39.000 -0.852 0.000 1.268 30 F HN 0.092 nan 8.300 nan 0.000 0.475 31 P HA 0.150 nan 4.420 nan 0.000 0.272 31 P C -0.711 176.755 177.300 0.278 0.000 1.223 31 P CA -0.193 63.026 63.100 0.198 0.000 0.784 31 P CB 0.961 32.739 31.700 0.129 0.000 0.923 32 C N 2.639 122.072 119.300 0.222 0.000 3.114 32 C HA 0.283 4.738 4.460 -0.008 0.000 0.215 32 C C 2.017 177.062 174.990 0.091 0.000 1.759 32 C CA -0.389 58.745 59.018 0.193 0.000 1.455 32 C CB -1.141 26.712 27.740 0.189 0.000 2.528 32 C HN 0.665 nan 8.230 nan 0.000 0.511 33 R N 0.468 121.013 120.500 0.074 0.000 2.091 33 R HA -0.103 4.232 4.340 -0.008 0.000 0.238 33 R C 1.956 178.239 176.300 -0.028 0.000 1.136 33 R CA 1.456 57.571 56.100 0.025 0.000 0.959 33 R CB -0.227 30.092 30.300 0.031 0.000 0.856 33 R HN 0.469 nan 8.270 nan 0.000 0.437 34 V N 1.101 120.998 119.914 -0.028 0.000 2.343 34 V HA -0.228 3.887 4.120 -0.008 0.000 0.247 34 V C 2.459 178.338 176.094 -0.358 0.000 1.051 34 V CA 1.921 64.151 62.300 -0.117 0.000 1.036 34 V CB -0.757 31.058 31.823 -0.014 0.000 0.654 34 V HN 0.419 nan 8.190 nan 0.000 0.451 35 A N -0.509 122.121 122.820 -0.316 0.000 1.978 35 A HA -0.183 4.132 4.320 -0.008 0.000 0.220 35 A C 2.101 179.498 177.584 -0.311 0.000 1.170 35 A CA 1.493 53.234 52.037 -0.494 0.000 0.636 35 A CB -0.293 18.691 19.000 -0.026 0.000 0.810 35 A HN 0.419 nan 8.150 nan 0.000 0.448 36 K N -0.314 119.990 120.400 -0.160 0.000 2.444 36 K HA 0.255 4.570 4.320 -0.008 0.000 0.193 36 K C 0.127 176.670 176.600 -0.095 0.000 1.024 36 K CA -0.084 56.149 56.287 -0.090 0.000 1.077 36 K CB -0.323 32.159 32.500 -0.030 0.000 0.833 36 K HN 0.478 nan 8.250 nan 0.000 0.517 37 L N 2.326 123.466 121.223 -0.139 0.000 2.499 37 L HA -0.000 4.335 4.340 -0.008 0.000 0.273 37 L C -1.195 175.624 176.870 -0.085 0.000 1.195 37 L CA -1.121 53.659 54.840 -0.100 0.000 0.882 37 L CB 0.133 42.125 42.059 -0.112 0.000 1.133 37 L HN -0.126 nan 8.230 nan 0.000 0.483 38 P HA -0.230 nan 4.420 nan 0.000 0.217 38 P C 1.153 178.436 177.300 -0.029 0.000 1.151 38 P CA 1.423 64.504 63.100 -0.031 0.000 0.849 38 P CB 0.075 31.765 31.700 -0.017 0.000 0.787 39 K N -0.852 119.529 120.400 -0.032 0.000 2.362 39 K HA -0.082 4.233 4.320 -0.008 0.000 0.200 39 K C 1.197 177.787 176.600 -0.016 0.000 1.046 39 K CA 1.571 57.849 56.287 -0.016 0.000 0.952 39 K CB -0.766 31.727 32.500 -0.011 0.000 0.753 39 K HN 0.192 nan 8.250 nan 0.000 0.466 40 N N 0.492 119.155 118.700 -0.063 0.000 2.280 40 N HA 0.074 4.809 4.740 -0.008 0.000 0.192 40 N C 0.818 176.316 175.510 -0.020 0.000 1.109 40 N CA -0.248 52.759 53.050 -0.072 0.000 0.855 40 N CB 0.306 38.585 38.487 -0.347 0.000 0.974 40 N HN 0.182 nan 8.380 nan 0.000 0.482 41 K N 1.471 121.863 120.400 -0.014 0.000 2.044 41 K HA -0.166 4.149 4.320 -0.008 0.000 0.210 41 K C 1.243 177.862 176.600 0.032 0.000 1.049 41 K CA 1.478 57.769 56.287 0.006 0.000 0.927 41 K CB -0.122 32.381 32.500 0.004 0.000 0.713 41 K HN 0.360 nan 8.250 nan 0.000 0.443 42 N N 0.563 119.289 118.700 0.043 0.000 2.521 42 N HA -0.103 4.632 4.740 -0.008 0.000 0.188 42 N C 0.777 176.334 175.510 0.078 0.000 1.146 42 N CA 0.675 53.754 53.050 0.049 0.000 0.893 42 N CB 0.004 38.519 38.487 0.047 0.000 0.975 42 N HN 0.135 nan 8.380 nan 0.000 0.451 43 R N -0.827 119.748 120.500 0.125 0.000 2.362 43 R HA 0.236 4.571 4.340 -0.008 0.000 0.227 43 R C -0.509 175.893 176.300 0.169 0.000 0.905 43 R CA -0.188 56.023 56.100 0.185 0.000 1.067 43 R CB 0.189 30.682 30.300 0.322 0.000 1.078 43 R HN 0.163 nan 8.270 nan 0.000 0.516 44 N N 0.933 119.705 118.700 0.121 0.000 2.392 44 N HA 0.116 4.851 4.740 -0.008 0.000 0.283 44 N C 0.149 175.646 175.510 -0.021 0.000 1.003 44 N CA -0.188 52.913 53.050 0.085 0.000 0.892 44 N CB 2.149 40.701 38.487 0.109 0.000 1.193 44 N HN 0.026 nan 8.380 nan 0.000 0.487 45 R N 1.988 122.421 120.500 -0.110 0.000 2.073 45 R HA 0.002 4.337 4.340 -0.008 0.000 0.229 45 R C -0.369 175.658 176.300 -0.456 0.000 1.120 45 R CA 1.358 57.248 56.100 -0.350 0.000 0.967 45 R CB 0.206 30.184 30.300 -0.537 0.000 0.862 45 R HN 0.476 nan 8.270 nan 0.000 0.436 46 Y N -0.655 119.668 120.300 0.037 0.000 2.425 46 Y HA 0.377 4.921 4.550 -0.010 0.000 0.344 46 Y C 0.521 176.445 175.900 0.041 0.000 0.969 46 Y CA -1.232 56.892 58.100 0.040 0.000 1.052 46 Y CB 1.645 40.132 38.460 0.044 0.000 1.215 46 Y HN -0.224 nan 8.280 nan 0.000 0.451 47 R N 0.882 121.503 120.500 0.203 0.000 2.189 47 R HA -0.069 4.266 4.340 -0.008 0.000 0.218 47 R C 0.286 176.653 176.300 0.112 0.000 1.074 47 R CA 1.074 57.248 56.100 0.123 0.000 0.991 47 R CB -0.282 30.072 30.300 0.091 0.000 0.883 47 R HN 0.816 nan 8.270 nan 0.000 0.457 48 D N -0.749 119.728 120.400 0.127 0.000 2.368 48 D HA 0.032 4.668 4.640 -0.008 0.000 0.218 48 D C -0.206 176.140 176.300 0.077 0.000 1.112 48 D CA -0.155 53.896 54.000 0.084 0.000 0.834 48 D CB 0.267 41.101 40.800 0.055 0.000 0.953 48 D HN -0.203 nan 8.370 nan 0.000 0.505 49 V N 0.557 120.537 119.914 0.111 0.000 2.462 49 V HA 0.444 4.559 4.120 -0.008 0.000 0.288 49 V C -0.583 175.559 176.094 0.080 0.000 1.020 49 V CA -0.581 61.768 62.300 0.082 0.000 0.857 49 V CB 1.493 33.388 31.823 0.120 0.000 1.013 49 V HN 0.072 nan 8.190 nan 0.000 0.431 50 S N 6.118 121.834 115.700 0.027 0.000 2.569 50 S HA 0.721 5.186 4.470 -0.008 0.000 0.280 50 S C -2.937 171.631 174.600 -0.055 0.000 1.111 50 S CA -1.163 57.063 58.200 0.043 0.000 0.887 50 S CB 2.972 66.216 63.200 0.072 0.000 1.095 50 S HN 0.585 nan 8.310 nan 0.000 0.476 51 P HA 0.416 nan 4.420 nan 0.000 0.284 51 P C -1.026 176.282 177.300 0.013 0.000 1.253 51 P CA -0.527 62.526 63.100 -0.079 0.000 0.800 51 P CB 0.314 32.019 31.700 0.007 0.000 0.961 52 F N 1.407 121.383 119.950 0.044 0.000 2.506 52 F HA 0.022 4.536 4.527 -0.022 0.000 0.351 52 F C 1.911 177.695 175.800 -0.027 0.000 1.136 52 F CA 0.260 58.279 58.000 0.031 0.000 1.298 52 F CB -0.422 38.566 39.000 -0.018 0.000 1.145 52 F HN 0.308 nan 8.300 nan 0.000 0.593 53 D N 0.465 121.011 120.400 0.243 0.000 2.117 53 D HA -0.229 4.406 4.640 -0.008 0.000 0.197 53 D C 2.040 178.394 176.300 0.091 0.000 0.987 53 D CA 2.133 56.220 54.000 0.144 0.000 0.829 53 D CB -0.455 40.423 40.800 0.131 0.000 0.961 53 D HN 0.801 nan 8.370 nan 0.000 0.460 54 H N 0.167 119.267 119.070 0.049 0.000 2.457 54 H HA 0.024 4.573 4.556 -0.011 0.000 0.294 54 H C 1.513 176.871 175.328 0.049 0.000 1.064 54 H CA 1.846 57.879 56.048 -0.025 0.000 1.330 54 H CB -0.191 29.440 29.762 -0.218 0.000 1.395 54 H HN 0.059 nan 8.280 nan 0.000 0.541 55 S N 0.358 115.793 115.700 -0.442 0.000 2.559 55 S HA 0.134 4.600 4.470 -0.008 0.000 0.226 55 S C 0.774 175.357 174.600 -0.028 0.000 1.000 55 S CA -0.742 57.362 58.200 -0.158 0.000 0.948 55 S CB -0.059 63.052 63.200 -0.148 0.000 0.870 55 S HN 0.633 nan 8.310 nan 0.000 0.497 56 R N 1.237 121.730 120.500 -0.012 0.000 2.643 56 R HA 0.315 4.650 4.340 -0.008 0.000 0.270 56 R C -0.340 175.959 176.300 -0.003 0.000 1.061 56 R CA -0.510 55.594 56.100 0.006 0.000 1.107 56 R CB 0.160 30.497 30.300 0.061 0.000 0.999 56 R HN 0.116 nan 8.270 nan 0.000 0.460 57 I N 2.604 123.148 120.570 -0.044 0.000 2.416 57 I HA 0.135 4.300 4.170 -0.008 0.000 0.288 57 I C 0.370 176.457 176.117 -0.051 0.000 1.051 57 I CA -0.279 60.990 61.300 -0.052 0.000 1.375 57 I CB 1.060 38.998 38.000 -0.103 0.000 1.407 57 I HN 0.642 nan 8.210 nan 0.000 0.516 58 K N 6.672 127.075 120.400 0.006 0.000 2.185 58 K HA 0.529 4.844 4.320 -0.008 0.000 0.269 58 K C -0.515 176.118 176.600 0.056 0.000 0.987 58 K CA -0.712 55.596 56.287 0.035 0.000 0.865 58 K CB 1.769 34.316 32.500 0.079 0.000 1.090 58 K HN 0.407 nan 8.250 nan 0.000 0.450 59 L N 2.906 124.132 121.223 0.006 0.000 2.439 59 L HA 0.104 4.440 4.340 -0.008 0.000 0.269 59 L C 0.797 177.764 176.870 0.162 0.000 1.179 59 L CA -0.171 54.667 54.840 -0.003 0.000 0.828 59 L CB 0.232 42.253 42.059 -0.063 0.000 1.106 59 L HN 0.646 nan 8.230 nan 0.000 0.467 60 H N 1.656 120.731 119.070 0.009 0.000 2.820 60 H HA 0.084 4.632 4.556 -0.012 0.000 0.291 60 H C -0.449 174.892 175.328 0.021 0.000 1.412 60 H CA -0.469 55.592 56.048 0.022 0.000 1.176 60 H CB 0.001 29.789 29.762 0.043 0.000 1.467 60 H HN 0.502 nan 8.280 nan 0.000 0.517 61 Q N -0.709 119.163 119.800 0.120 0.000 2.372 61 Q HA 0.257 4.592 4.340 -0.008 0.000 0.273 61 Q C -0.240 175.788 176.000 0.047 0.000 1.078 61 Q CA -0.895 54.951 55.803 0.072 0.000 0.806 61 Q CB 1.752 30.522 28.738 0.054 0.000 1.332 61 Q HN 0.027 nan 8.270 nan 0.000 0.435 62 E N 1.034 121.257 120.200 0.038 0.000 2.208 62 E HA -0.181 4.164 4.350 -0.008 0.000 0.193 62 E C 0.935 177.551 176.600 0.025 0.000 0.988 62 E CA 1.157 57.573 56.400 0.028 0.000 0.828 62 E CB 0.072 29.786 29.700 0.023 0.000 0.763 62 E HN 0.768 nan 8.360 nan 0.000 0.478 63 D N 0.659 121.075 120.400 0.027 0.000 2.108 63 D HA -0.167 4.469 4.640 -0.008 0.000 0.190 63 D C 0.171 176.484 176.300 0.020 0.000 0.995 63 D CA 1.102 55.118 54.000 0.026 0.000 0.834 63 D CB 0.178 40.998 40.800 0.034 0.000 0.967 63 D HN 0.061 nan 8.370 nan 0.000 0.446 64 N N -0.213 118.493 118.700 0.009 0.000 2.616 64 N HA 0.009 4.744 4.740 -0.008 0.000 0.281 64 N C -1.245 174.255 175.510 -0.017 0.000 1.145 64 N CA -0.371 52.683 53.050 0.006 0.000 0.919 64 N CB 1.456 39.944 38.487 0.002 0.000 1.509 64 N HN -0.047 nan 8.380 nan 0.000 0.537 65 D N 1.691 122.103 120.400 0.021 0.000 2.319 65 D HA -0.026 4.609 4.640 -0.008 0.000 0.230 65 D C -0.004 176.303 176.300 0.011 0.000 1.094 65 D CA 0.067 54.075 54.000 0.014 0.000 0.856 65 D CB -0.453 40.376 40.800 0.047 0.000 0.915 65 D HN 0.404 nan 8.370 nan 0.000 0.517 66 Y N 0.896 121.137 120.300 -0.099 0.000 2.316 66 Y HA 0.468 5.032 4.550 0.023 0.000 0.331 66 Y C -0.577 175.249 175.900 -0.123 0.000 1.083 66 Y CA -1.023 57.024 58.100 -0.088 0.000 1.206 66 Y CB 0.531 38.956 38.460 -0.060 0.000 1.195 66 Y HN 0.015 nan 8.280 nan 0.000 0.497 67 I N 6.088 125.996 120.570 -1.104 0.000 2.752 67 I HA 0.268 4.433 4.170 -0.008 0.000 0.295 67 I C -1.298 174.197 176.117 -1.036 0.000 1.219 67 I CA -0.864 59.913 61.300 -0.871 0.000 1.030 67 I CB 1.636 39.398 38.000 -0.396 0.000 1.259 67 I HN 0.641 nan 8.210 nan 0.000 0.423 68 N N 6.322 124.637 118.700 -0.642 0.000 2.549 68 N HA 0.497 5.232 4.740 -0.008 0.000 0.267 68 N C -1.224 174.171 175.510 -0.192 0.000 1.182 68 N CA 0.259 53.135 53.050 -0.291 0.000 1.019 68 N CB 0.322 38.778 38.487 -0.053 0.000 1.380 68 N HN 0.677 nan 8.380 nan 0.000 0.505 69 A N 1.597 124.301 122.820 -0.193 0.000 2.566 69 A HA 0.647 4.962 4.320 -0.008 0.000 0.297 69 A C -1.036 176.492 177.584 -0.093 0.000 1.059 69 A CA -0.644 51.314 52.037 -0.132 0.000 0.691 69 A CB 1.170 20.069 19.000 -0.168 0.000 1.282 69 A HN 0.352 nan 8.150 nan 0.000 0.401 70 S N 0.367 116.034 115.700 -0.055 0.000 2.542 70 S HA 0.643 5.108 4.470 -0.008 0.000 0.293 70 S C -1.088 173.517 174.600 0.007 0.000 1.089 70 S CA -0.515 57.673 58.200 -0.019 0.000 0.961 70 S CB 1.609 64.803 63.200 -0.009 0.000 1.062 70 S HN 1.085 nan 8.310 nan 0.000 0.483 71 L N 3.219 124.456 121.223 0.023 0.000 2.255 71 L HA 0.552 4.887 4.340 -0.008 0.000 0.289 71 L C -1.424 175.425 176.870 -0.036 0.000 1.046 71 L CA -0.332 54.507 54.840 -0.003 0.000 0.816 71 L CB 0.041 42.092 42.059 -0.013 0.000 1.197 71 L HN 0.493 nan 8.230 nan 0.000 0.427 72 I N 5.654 126.188 120.570 -0.060 0.000 2.291 72 I HA 0.288 4.453 4.170 -0.008 0.000 0.290 72 I C 0.212 176.104 176.117 -0.376 0.000 1.050 72 I CA -0.066 61.109 61.300 -0.207 0.000 1.245 72 I CB 0.599 38.647 38.000 0.079 0.000 1.405 72 I HN 0.511 nan 8.210 nan 0.000 0.478 73 K N 7.098 126.940 120.400 -0.931 0.000 2.347 73 K HA 0.413 4.728 4.320 -0.008 0.000 0.262 73 K C -0.847 175.493 176.600 -0.433 0.000 1.052 73 K CA -0.626 55.328 56.287 -0.555 0.000 0.946 73 K CB 0.543 32.794 32.500 -0.414 0.000 1.220 73 K HN 0.339 nan 8.250 nan 0.000 0.450 74 M N 3.923 123.417 119.600 -0.176 0.000 2.261 74 M HA 0.069 4.544 4.480 -0.008 0.000 0.349 74 M C 0.981 177.268 176.300 -0.021 0.000 1.305 74 M CA 0.120 55.400 55.300 -0.033 0.000 1.240 74 M CB 0.466 33.102 32.600 0.060 0.000 1.394 74 M HN 0.686 nan 8.290 nan 0.000 0.438 75 E N 2.870 123.078 120.200 0.012 0.000 2.023 75 E HA -0.244 4.101 4.350 -0.008 0.000 0.196 75 E C 1.511 178.122 176.600 0.017 0.000 1.003 75 E CA 2.007 58.418 56.400 0.018 0.000 0.809 75 E CB 0.211 29.943 29.700 0.054 0.000 0.755 75 E HN 0.767 nan 8.360 nan 0.000 0.449 76 E N -0.386 119.834 120.200 0.034 0.000 2.077 76 E HA -0.185 4.161 4.350 -0.008 0.000 0.193 76 E C 1.818 178.428 176.600 0.016 0.000 0.989 76 E CA 0.988 57.405 56.400 0.027 0.000 0.800 76 E CB -0.164 29.558 29.700 0.038 0.000 0.746 76 E HN 0.346 nan 8.360 nan 0.000 0.452 77 A N 0.301 123.133 122.820 0.019 0.000 2.119 77 A HA -0.105 4.211 4.320 -0.008 0.000 0.217 77 A C 0.767 178.338 177.584 -0.022 0.000 1.153 77 A CA 0.858 52.901 52.037 0.009 0.000 0.692 77 A CB -0.183 18.836 19.000 0.031 0.000 0.799 77 A HN 0.434 nan 8.150 nan 0.000 0.458 78 Q N -1.815 117.966 119.800 -0.032 0.000 2.468 78 Q HA -0.215 4.121 4.340 -0.008 0.000 0.289 78 Q C -0.045 175.895 176.000 -0.101 0.000 1.299 78 Q CA 1.137 56.906 55.803 -0.057 0.000 0.838 78 Q CB -1.430 27.282 28.738 -0.044 0.000 1.195 78 Q HN 0.782 nan 8.270 nan 0.000 0.456 79 R N -0.228 120.188 120.500 -0.140 0.000 2.651 79 R HA 0.623 4.958 4.340 -0.008 0.000 0.278 79 R C -1.366 174.719 176.300 -0.359 0.000 1.010 79 R CA -0.342 55.596 56.100 -0.272 0.000 0.896 79 R CB 1.965 32.064 30.300 -0.334 0.000 1.211 79 R HN 0.053 nan 8.270 nan 0.000 0.456 80 S N 1.829 117.264 115.700 -0.441 0.000 2.566 80 S HA 0.654 5.119 4.470 -0.008 0.000 0.298 80 S C -1.721 172.587 174.600 -0.487 0.000 1.083 80 S CA -0.495 57.491 58.200 -0.358 0.000 0.978 80 S CB 1.120 64.200 63.200 -0.201 0.000 1.073 80 S HN 0.441 nan 8.310 nan 0.000 0.491 81 Y N 0.237 120.500 120.300 -0.062 0.000 2.553 81 Y HA 0.590 5.134 4.550 -0.010 0.000 0.347 81 Y C -0.401 175.473 175.900 -0.042 0.000 1.019 81 Y CA -0.921 57.166 58.100 -0.022 0.000 1.032 81 Y CB 1.074 39.551 38.460 0.028 0.000 1.284 81 Y HN 0.434 nan 8.280 nan 0.000 0.466 82 I N 3.732 124.375 120.570 0.121 0.000 2.355 82 I HA 0.292 4.457 4.170 -0.008 0.000 0.288 82 I C -1.287 174.856 176.117 0.042 0.000 0.999 82 I CA -0.645 60.673 61.300 0.031 0.000 1.163 82 I CB 1.054 39.021 38.000 -0.054 0.000 1.316 82 I HN 0.300 nan 8.210 nan 0.000 0.454 83 L N 6.174 127.416 121.223 0.031 0.000 2.296 83 L HA 0.600 4.935 4.340 -0.008 0.000 0.286 83 L C 0.145 177.011 176.870 -0.006 0.000 1.023 83 L CA 0.142 54.994 54.840 0.021 0.000 0.812 83 L CB 1.700 43.767 42.059 0.014 0.000 1.223 83 L HN 0.511 nan 8.230 nan 0.000 0.421 84 T N 1.657 116.219 114.554 0.014 0.000 2.864 84 T HA 0.474 4.819 4.350 -0.008 0.000 0.299 84 T C -0.896 173.811 174.700 0.011 0.000 1.166 84 T CA -0.677 61.415 62.100 -0.013 0.000 1.007 84 T CB 1.341 70.187 68.868 -0.037 0.000 1.219 84 T HN 0.657 nan 8.240 nan 0.000 0.506 85 Q N 1.168 120.951 119.800 -0.027 0.000 2.396 85 Q HA 0.557 4.892 4.340 -0.008 0.000 0.221 85 Q C 0.561 176.479 176.000 -0.136 0.000 1.025 85 Q CA -0.813 54.978 55.803 -0.019 0.000 0.946 85 Q CB 0.081 28.808 28.738 -0.019 0.000 1.224 85 Q HN 0.741 nan 8.270 nan 0.000 0.539 86 G N 1.610 110.350 108.800 -0.099 0.000 2.343 86 G HA2 0.319 4.274 3.960 -0.008 0.000 0.254 86 G HA3 0.319 4.274 3.960 -0.008 0.000 0.254 86 G C -2.388 172.312 174.900 -0.332 0.000 1.277 86 G CA -1.031 43.913 45.100 -0.260 0.000 0.909 86 G HN 0.447 nan 8.290 nan 0.000 0.502 87 P HA 0.048 nan 4.420 nan 0.000 0.266 87 P C 0.088 177.259 177.300 -0.215 0.000 1.193 87 P CA 0.075 62.921 63.100 -0.424 0.000 0.770 87 P CB 0.678 31.951 31.700 -0.711 0.000 0.836 88 L N 5.378 126.513 121.223 -0.147 0.000 2.416 88 L HA 0.308 4.644 4.340 -0.008 0.000 0.262 88 L C -1.205 175.629 176.870 -0.061 0.000 1.093 88 L CA -1.968 52.817 54.840 -0.091 0.000 0.801 88 L CB 0.669 42.685 42.059 -0.072 0.000 1.191 88 L HN 0.288 nan 8.230 nan 0.000 0.459 89 P HA -0.172 nan 4.420 nan 0.000 0.217 89 P C 0.579 177.873 177.300 -0.011 0.000 1.148 89 P CA 1.293 64.388 63.100 -0.008 0.000 0.834 89 P CB 0.006 31.701 31.700 -0.008 0.000 0.783 90 N N -1.971 116.709 118.700 -0.033 0.000 2.336 90 N HA -0.005 4.730 4.740 -0.008 0.000 0.189 90 N C 0.687 176.090 175.510 -0.179 0.000 1.113 90 N CA 0.958 53.973 53.050 -0.059 0.000 0.858 90 N CB -0.772 37.706 38.487 -0.014 0.000 0.970 90 N HN 0.175 nan 8.380 nan 0.000 0.471 91 T N -4.186 110.270 114.554 -0.163 0.000 3.132 91 T HA 0.230 4.575 4.350 -0.008 0.000 0.274 91 T C 1.476 176.042 174.700 -0.224 0.000 1.011 91 T CA -0.299 61.657 62.100 -0.241 0.000 0.899 91 T CB -0.863 68.010 68.868 0.007 0.000 1.089 91 T HN 0.095 nan 8.240 nan 0.000 0.543 92 C N 1.506 120.706 119.300 -0.166 0.000 2.440 92 C HA 0.179 4.634 4.460 -0.008 0.000 0.278 92 C C 3.037 177.835 174.990 -0.320 0.000 1.295 92 C CA 0.929 59.854 59.018 -0.154 0.000 1.738 92 C CB -1.294 26.526 27.740 0.134 0.000 1.987 92 C HN 0.786 nan 8.230 nan 0.000 0.492 93 G N -0.701 107.950 108.800 -0.248 0.000 2.408 93 G HA2 -0.176 3.780 3.960 -0.008 0.000 0.217 93 G HA3 -0.176 3.780 3.960 -0.008 0.000 0.217 93 G C 1.130 175.982 174.900 -0.078 0.000 1.150 93 G CA 0.710 45.690 45.100 -0.199 0.000 0.776 93 G HN 0.728 nan 8.290 nan 0.000 0.542 94 H N -1.198 117.843 119.070 -0.048 0.000 2.353 94 H HA -0.035 4.522 4.556 0.002 0.000 0.300 94 H C 2.202 177.455 175.328 -0.125 0.000 1.090 94 H CA 1.048 57.055 56.048 -0.068 0.000 1.327 94 H CB -0.130 29.590 29.762 -0.071 0.000 1.383 94 H HN 0.368 nan 8.280 nan 0.000 0.508 95 F N 0.423 120.227 119.950 -0.245 0.000 2.095 95 F HA -0.248 4.273 4.527 -0.010 0.000 0.298 95 F C 1.593 177.104 175.800 -0.482 0.000 1.104 95 F CA 1.443 59.160 58.000 -0.472 0.000 1.232 95 F CB -0.404 38.140 39.000 -0.761 0.000 0.987 95 F HN 0.114 nan 8.300 nan 0.000 0.475 96 W N 0.838 122.080 121.300 -0.096 0.000 2.467 96 W HA -0.062 4.595 4.660 -0.005 0.000 0.275 96 W C 2.547 179.017 176.519 -0.082 0.000 1.239 96 W CA 1.051 58.322 57.345 -0.122 0.000 1.266 96 W CB -0.463 28.891 29.460 -0.177 0.000 1.112 96 W HN 0.140 nan 8.180 nan 0.000 0.576 97 E N 0.789 121.050 120.200 0.101 0.000 2.077 97 E HA -0.299 4.047 4.350 -0.008 0.000 0.193 97 E C 2.131 178.738 176.600 0.012 0.000 0.989 97 E CA 1.649 58.101 56.400 0.086 0.000 0.800 97 E CB -0.343 29.392 29.700 0.058 0.000 0.746 97 E HN 0.300 nan 8.360 nan 0.000 0.452 98 M N 0.312 119.832 119.600 -0.133 0.000 2.086 98 M HA -0.161 4.315 4.480 -0.008 0.000 0.261 98 M C 2.129 178.297 176.300 -0.221 0.000 1.067 98 M CA 1.396 56.558 55.300 -0.230 0.000 1.116 98 M CB 0.008 32.402 32.600 -0.343 0.000 1.348 98 M HN 0.080 nan 8.290 nan 0.000 0.407 99 V N 0.134 119.884 119.914 -0.274 0.000 2.332 99 V HA -0.329 3.787 4.120 -0.008 0.000 0.248 99 V C 2.134 178.224 176.094 -0.006 0.000 1.055 99 V CA 2.263 64.461 62.300 -0.171 0.000 1.038 99 V CB -1.097 30.678 31.823 -0.080 0.000 0.651 99 V HN 0.763 nan 8.190 nan 0.000 0.450 100 W N 1.182 122.464 121.300 -0.030 0.000 2.380 100 W HA -0.153 4.500 4.660 -0.011 0.000 0.317 100 W C 2.392 178.876 176.519 -0.060 0.000 1.196 100 W CA 2.020 59.361 57.345 -0.007 0.000 1.307 100 W CB -0.290 29.183 29.460 0.021 0.000 1.157 100 W HN 0.351 nan 8.180 nan 0.000 0.483 101 E N -0.234 120.016 120.200 0.083 0.000 2.160 101 E HA -0.252 4.093 4.350 -0.008 0.000 0.195 101 E C 1.922 178.422 176.600 -0.167 0.000 0.991 101 E CA 1.142 57.477 56.400 -0.108 0.000 0.810 101 E CB -0.234 29.191 29.700 -0.458 0.000 0.742 101 E HN 0.216 nan 8.360 nan 0.000 0.466 102 Q N 0.163 119.863 119.800 -0.166 0.000 2.403 102 Q HA 0.049 4.384 4.340 -0.008 0.000 0.203 102 Q C -0.035 175.889 176.000 -0.127 0.000 0.932 102 Q CA 0.228 55.953 55.803 -0.130 0.000 0.945 102 Q CB 0.396 29.053 28.738 -0.135 0.000 1.045 102 Q HN 0.221 nan 8.270 nan 0.000 0.511 103 K N 0.279 120.567 120.400 -0.187 0.000 3.129 103 K HA -0.110 4.205 4.320 -0.008 0.000 0.273 103 K C -0.505 176.020 176.600 -0.125 0.000 1.123 103 K CA 0.357 56.524 56.287 -0.201 0.000 0.800 103 K CB -1.971 30.444 32.500 -0.141 0.000 1.238 103 K HN 0.081 nan 8.250 nan 0.000 0.492 104 S N 0.278 115.906 115.700 -0.120 0.000 2.572 104 S HA 0.158 4.623 4.470 -0.008 0.000 0.279 104 S C 1.249 175.791 174.600 -0.096 0.000 1.341 104 S CA -0.336 57.813 58.200 -0.084 0.000 1.043 104 S CB 1.630 64.779 63.200 -0.085 0.000 0.887 104 S HN 0.434 nan 8.310 nan 0.000 0.516 105 R N 1.655 122.074 120.500 -0.135 0.000 2.250 105 R HA 0.286 4.622 4.340 -0.008 0.000 0.194 105 R C 0.603 176.873 176.300 -0.050 0.000 0.927 105 R CA 0.675 56.635 56.100 -0.234 0.000 1.052 105 R CB -0.034 29.834 30.300 -0.721 0.000 1.055 105 R HN 0.675 nan 8.270 nan 0.000 0.537 106 G N -0.462 108.359 108.800 0.034 0.000 2.563 106 G HA2 0.582 4.537 3.960 -0.008 0.000 0.302 106 G HA3 0.582 4.537 3.960 -0.008 0.000 0.302 106 G C -1.756 173.257 174.900 0.188 0.000 1.301 106 G CA -0.500 44.709 45.100 0.182 0.000 0.965 106 G HN -0.001 nan 8.290 nan 0.000 0.480 107 V N 0.958 121.037 119.914 0.275 0.000 2.531 107 V HA 0.478 4.593 4.120 -0.008 0.000 0.301 107 V C -0.443 175.775 176.094 0.207 0.000 1.034 107 V CA -0.681 61.783 62.300 0.274 0.000 0.865 107 V CB 1.757 33.863 31.823 0.470 0.000 0.995 107 V HN 0.567 nan 8.190 nan 0.000 0.424 108 V N 6.178 126.136 119.914 0.073 0.000 2.357 108 V HA 0.491 4.606 4.120 -0.008 0.000 0.284 108 V C -0.083 175.865 176.094 -0.244 0.000 1.018 108 V CA -0.323 61.928 62.300 -0.080 0.000 0.841 108 V CB 1.509 33.123 31.823 -0.349 0.000 0.991 108 V HN 0.904 nan 8.190 nan 0.000 0.437 109 M N 5.925 125.333 119.600 -0.319 0.000 2.167 109 M HA 0.508 4.984 4.480 -0.008 0.000 0.333 109 M C -0.485 175.650 176.300 -0.275 0.000 1.030 109 M CA -0.392 54.553 55.300 -0.593 0.000 0.963 109 M CB 1.196 33.422 32.600 -0.623 0.000 1.589 109 M HN 0.574 nan 8.290 nan 0.000 0.431 110 L N 4.449 125.454 121.223 -0.364 0.000 2.728 110 L HA 0.271 4.606 4.340 -0.008 0.000 0.238 110 L C 0.361 177.126 176.870 -0.175 0.000 1.143 110 L CA -0.380 54.309 54.840 -0.250 0.000 0.937 110 L CB -0.580 41.154 42.059 -0.541 0.000 1.225 110 L HN 0.708 nan 8.230 nan 0.000 0.507 111 N N -0.075 118.577 118.700 -0.080 0.000 2.653 111 N HA 0.465 5.200 4.740 -0.008 0.000 0.294 111 N C -0.685 174.976 175.510 0.253 0.000 1.305 111 N CA -0.818 52.249 53.050 0.028 0.000 0.827 111 N CB 1.598 40.078 38.487 -0.012 0.000 1.415 111 N HN -0.086 nan 8.380 nan 0.000 0.546 112 R N -0.523 120.117 120.500 0.233 0.000 2.732 112 R HA 0.436 4.772 4.340 -0.008 0.000 0.278 112 R C 1.218 177.663 176.300 0.242 0.000 0.976 112 R CA -0.862 55.422 56.100 0.308 0.000 0.963 112 R CB 1.928 32.355 30.300 0.212 0.000 1.150 112 R HN 0.302 nan 8.270 nan 0.000 0.478 113 V N 1.284 121.355 119.914 0.261 0.000 2.392 113 V HA -0.171 3.944 4.120 -0.008 0.000 0.249 113 V C 0.779 176.944 176.094 0.119 0.000 1.059 113 V CA 1.604 64.010 62.300 0.177 0.000 1.051 113 V CB -0.281 31.612 31.823 0.117 0.000 0.658 113 V HN 0.617 nan 8.190 nan 0.000 0.455 114 M N 0.190 119.858 119.600 0.112 0.000 2.190 114 M HA 0.456 4.931 4.480 -0.008 0.000 0.312 114 M C -1.036 175.320 176.300 0.092 0.000 0.990 114 M CA 0.065 55.417 55.300 0.086 0.000 0.927 114 M CB 1.571 34.210 32.600 0.064 0.000 1.571 114 M HN 0.147 nan 8.290 nan 0.000 0.427 115 E N 4.336 124.589 120.200 0.088 0.000 2.260 115 E HA 0.379 4.725 4.350 -0.008 0.000 0.266 115 E C -0.977 175.671 176.600 0.081 0.000 0.887 115 E CA -0.739 55.713 56.400 0.087 0.000 0.777 115 E CB 1.429 31.183 29.700 0.090 0.000 1.205 115 E HN 0.679 nan 8.360 nan 0.000 0.414 116 K N 1.329 121.772 120.400 0.072 0.000 3.125 116 K HA -0.243 4.072 4.320 -0.008 0.000 0.268 116 K C 0.601 177.236 176.600 0.058 0.000 1.078 116 K CA 0.507 56.833 56.287 0.065 0.000 0.775 116 K CB -1.587 30.956 32.500 0.073 0.000 1.253 116 K HN 1.107 nan 8.250 nan 0.000 0.486 117 G N -0.356 108.476 108.800 0.053 0.000 2.187 117 G HA2 -0.367 3.588 3.960 -0.008 0.000 0.261 117 G HA3 -0.367 3.588 3.960 -0.008 0.000 0.261 117 G C -0.089 174.839 174.900 0.048 0.000 1.000 117 G CA 0.696 45.823 45.100 0.045 0.000 0.718 117 G HN 0.596 nan 8.290 nan 0.000 0.519 118 S N -0.977 114.759 115.700 0.059 0.000 2.526 118 S HA 0.721 5.186 4.470 -0.008 0.000 0.293 118 S C 0.210 174.849 174.600 0.066 0.000 1.092 118 S CA -0.868 57.369 58.200 0.062 0.000 0.980 118 S CB 0.982 64.229 63.200 0.077 0.000 1.048 118 S HN 0.539 nan 8.310 nan 0.000 0.483 119 L N 4.758 126.013 121.223 0.053 0.000 2.410 119 L HA 0.378 4.713 4.340 -0.008 0.000 0.273 119 L C 0.977 177.883 176.870 0.060 0.000 1.144 119 L CA -0.163 54.706 54.840 0.048 0.000 0.863 119 L CB 0.508 42.582 42.059 0.024 0.000 1.140 119 L HN 0.651 nan 8.230 nan 0.000 0.463 120 K N 1.819 122.265 120.400 0.077 0.000 2.402 120 K HA 0.254 4.569 4.320 -0.008 0.000 0.204 120 K C -0.490 176.156 176.600 0.075 0.000 1.056 120 K CA 0.136 56.480 56.287 0.097 0.000 1.069 120 K CB 0.865 33.438 32.500 0.122 0.000 0.888 120 K HN 0.622 nan 8.250 nan 0.000 0.546 121 C N 0.259 119.601 119.300 0.069 0.000 3.279 121 C HA 0.623 5.078 4.460 -0.008 0.000 0.386 121 C C -0.896 174.139 174.990 0.075 0.000 1.081 121 C CA -0.887 58.175 59.018 0.074 0.000 1.192 121 C CB 0.752 28.602 27.740 0.183 0.000 1.552 121 C HN 0.453 nan 8.230 nan 0.000 0.559 122 A N 3.031 125.882 122.820 0.052 0.000 2.332 122 A HA 0.568 4.883 4.320 -0.008 0.000 0.258 122 A C 0.061 177.687 177.584 0.071 0.000 1.087 122 A CA 0.051 52.114 52.037 0.044 0.000 0.802 122 A CB 0.293 19.308 19.000 0.026 0.000 1.042 122 A HN 1.019 nan 8.150 nan 0.000 0.489 123 Q N 1.006 120.763 119.800 -0.071 0.000 2.664 123 Q HA 0.242 4.577 4.340 -0.008 0.000 0.223 123 Q C -0.196 175.684 176.000 -0.201 0.000 1.298 123 Q CA 0.256 55.857 55.803 -0.337 0.000 0.965 123 Q CB -0.631 27.889 28.738 -0.363 0.000 1.510 123 Q HN 0.706 nan 8.270 nan 0.000 0.567 124 Y N 0.967 121.247 120.300 -0.033 0.000 2.490 124 Y HA 0.293 4.840 4.550 -0.004 0.000 0.281 124 Y C -0.503 175.726 175.900 0.547 0.000 1.174 124 Y CA -1.074 57.164 58.100 0.231 0.000 1.295 124 Y CB -0.354 38.120 38.460 0.023 0.000 1.062 124 Y HN 0.396 nan 8.280 nan 0.000 0.522 125 W N -0.002 121.219 121.300 -0.131 0.000 2.962 125 W HA 0.789 5.443 4.660 -0.010 0.000 0.341 125 W C -3.270 173.193 176.519 -0.093 0.000 1.155 125 W CA -3.388 53.913 57.345 -0.073 0.000 1.165 125 W CB 0.638 29.908 29.460 -0.315 0.000 1.435 125 W HN -0.357 nan 8.180 nan 0.000 0.546 126 P HA 0.108 nan 4.420 nan 0.000 0.271 126 P C 0.032 177.253 177.300 -0.131 0.000 1.216 126 P CA 0.108 63.125 63.100 -0.139 0.000 0.771 126 P CB 1.172 32.838 31.700 -0.056 0.000 0.864 127 Q N 1.005 120.689 119.800 -0.193 0.000 2.408 127 Q HA 0.078 4.413 4.340 -0.008 0.000 0.205 127 Q C -0.011 175.976 176.000 -0.021 0.000 0.919 127 Q CA 0.805 56.549 55.803 -0.098 0.000 0.932 127 Q CB 0.232 28.878 28.738 -0.154 0.000 1.058 127 Q HN 0.457 nan 8.270 nan 0.000 0.517 128 K N -0.298 120.079 120.400 -0.038 0.000 2.468 128 K HA 0.184 4.499 4.320 -0.008 0.000 0.252 128 K C -0.353 176.233 176.600 -0.023 0.000 0.932 128 K CA -0.383 55.890 56.287 -0.024 0.000 0.794 128 K CB 1.865 34.343 32.500 -0.037 0.000 1.241 128 K HN -0.173 nan 8.250 nan 0.000 0.428 129 E N 1.597 121.790 120.200 -0.012 0.000 2.070 129 E HA -0.263 4.082 4.350 -0.008 0.000 0.197 129 E C 1.398 177.981 176.600 -0.028 0.000 1.004 129 E CA 1.752 58.143 56.400 -0.015 0.000 0.805 129 E CB 0.151 29.845 29.700 -0.010 0.000 0.744 129 E HN 0.611 nan 8.360 nan 0.000 0.451 130 E N 0.550 120.732 120.200 -0.030 0.000 2.511 130 E HA -0.111 4.235 4.350 -0.008 0.000 0.196 130 E C -0.064 176.507 176.600 -0.049 0.000 1.066 130 E CA 0.632 57.010 56.400 -0.036 0.000 0.871 130 E CB 0.161 29.842 29.700 -0.031 0.000 0.863 130 E HN 0.025 nan 8.360 nan 0.000 0.520 131 K N 2.756 123.122 120.400 -0.057 0.000 2.606 131 K HA 0.116 4.431 4.320 -0.008 0.000 0.196 131 K C 0.182 176.726 176.600 -0.093 0.000 1.048 131 K CA -0.257 55.985 56.287 -0.076 0.000 1.017 131 K CB 1.023 33.476 32.500 -0.079 0.000 1.413 131 K HN 0.240 nan 8.250 nan 0.000 0.568 132 E N 2.244 122.386 120.200 -0.096 0.000 2.392 132 E HA 0.179 4.524 4.350 -0.008 0.000 0.256 132 E C -0.470 176.025 176.600 -0.175 0.000 1.145 132 E CA -0.117 56.212 56.400 -0.118 0.000 0.929 132 E CB 0.918 30.555 29.700 -0.105 0.000 0.998 132 E HN 0.197 nan 8.360 nan 0.000 0.442 133 M N 1.408 120.864 119.600 -0.240 0.000 2.456 133 M HA 0.476 4.952 4.480 -0.008 0.000 0.324 133 M C -0.385 175.591 176.300 -0.540 0.000 1.124 133 M CA -0.670 54.379 55.300 -0.418 0.000 0.959 133 M CB 1.806 34.093 32.600 -0.521 0.000 1.692 133 M HN 0.393 nan 8.290 nan 0.000 0.444 134 I N 2.343 122.568 120.570 -0.574 0.000 2.436 134 I HA 0.375 4.540 4.170 -0.008 0.000 0.289 134 I C -1.361 174.421 176.117 -0.559 0.000 1.010 134 I CA -0.485 60.549 61.300 -0.442 0.000 1.098 134 I CB 1.572 39.439 38.000 -0.222 0.000 1.266 134 I HN 0.541 nan 8.210 nan 0.000 0.434 135 F N 4.900 124.838 119.950 -0.021 0.000 2.303 135 F HA 0.293 4.817 4.527 -0.005 0.000 0.368 135 F C 1.345 177.142 175.800 -0.005 0.000 1.105 135 F CA -0.503 57.502 58.000 0.008 0.000 1.153 135 F CB 0.837 39.875 39.000 0.063 0.000 1.362 135 F HN 0.488 nan 8.300 nan 0.000 0.511 136 E N 1.474 121.724 120.200 0.083 0.000 2.085 136 E HA -0.242 4.103 4.350 -0.008 0.000 0.194 136 E C 1.895 178.537 176.600 0.071 0.000 0.994 136 E CA 2.055 58.483 56.400 0.048 0.000 0.801 136 E CB 0.070 29.781 29.700 0.018 0.000 0.743 136 E HN 0.691 nan 8.360 nan 0.000 0.453 137 D N -0.925 119.532 120.400 0.096 0.000 2.144 137 D HA -0.154 4.481 4.640 -0.008 0.000 0.199 137 D C 1.674 178.036 176.300 0.103 0.000 0.984 137 D CA 1.944 56.001 54.000 0.094 0.000 0.834 137 D CB -0.780 40.078 40.800 0.097 0.000 0.955 137 D HN 0.313 nan 8.370 nan 0.000 0.465 138 T N -3.793 110.836 114.554 0.124 0.000 3.054 138 T HA 0.115 4.460 4.350 -0.008 0.000 0.255 138 T C 0.571 175.303 174.700 0.054 0.000 1.035 138 T CA -0.059 62.100 62.100 0.099 0.000 0.941 138 T CB -0.737 68.201 68.868 0.117 0.000 1.026 138 T HN 0.329 nan 8.240 nan 0.000 0.533 139 N N 0.851 119.587 118.700 0.060 0.000 2.708 139 N HA -0.123 4.612 4.740 -0.008 0.000 0.255 139 N C -1.183 174.315 175.510 -0.021 0.000 1.046 139 N CA 0.033 53.088 53.050 0.008 0.000 0.715 139 N CB -0.964 37.505 38.487 -0.030 0.000 0.895 139 N HN 0.542 nan 8.380 nan 0.000 0.545 140 L N 0.655 121.920 121.223 0.072 0.000 2.381 140 L HA 0.500 4.835 4.340 -0.008 0.000 0.268 140 L C -0.055 176.874 176.870 0.098 0.000 0.997 140 L CA -0.766 54.112 54.840 0.063 0.000 0.818 140 L CB 2.111 44.264 42.059 0.156 0.000 1.310 140 L HN 0.062 nan 8.230 nan 0.000 0.416 141 K N 2.330 122.728 120.400 -0.005 0.000 2.270 141 K HA 0.720 5.035 4.320 -0.008 0.000 0.255 141 K C -1.757 174.800 176.600 -0.070 0.000 0.936 141 K CA -0.653 55.597 56.287 -0.063 0.000 0.809 141 K CB 1.999 34.449 32.500 -0.082 0.000 1.131 141 K HN 0.403 nan 8.250 nan 0.000 0.427 142 L N 2.740 123.891 121.223 -0.121 0.000 2.409 142 L HA 0.514 4.850 4.340 -0.008 0.000 0.272 142 L C -1.520 175.271 176.870 -0.132 0.000 0.980 142 L CA 0.132 54.873 54.840 -0.165 0.000 0.826 142 L CB 2.288 44.213 42.059 -0.222 0.000 1.268 142 L HN 0.685 nan 8.230 nan 0.000 0.407 143 T N 5.137 119.630 114.554 -0.101 0.000 2.861 143 T HA 0.464 4.809 4.350 -0.008 0.000 0.287 143 T C -0.964 173.715 174.700 -0.036 0.000 1.003 143 T CA -0.404 61.657 62.100 -0.064 0.000 0.977 143 T CB 1.547 70.385 68.868 -0.050 0.000 0.996 143 T HN 0.536 nan 8.240 nan 0.000 0.448 144 L N 4.749 125.966 121.223 -0.009 0.000 2.361 144 L HA 0.322 4.657 4.340 -0.008 0.000 0.278 144 L C 0.564 177.437 176.870 0.006 0.000 1.113 144 L CA 0.038 54.893 54.840 0.023 0.000 0.849 144 L CB -0.181 41.912 42.059 0.057 0.000 1.155 144 L HN 0.597 nan 8.230 nan 0.000 0.452 145 I N 2.437 123.009 120.570 0.003 0.000 2.628 145 I HA 0.164 4.329 4.170 -0.008 0.000 0.255 145 I C 0.799 176.917 176.117 0.002 0.000 1.119 145 I CA 1.034 62.333 61.300 -0.001 0.000 1.448 145 I CB -0.940 37.057 38.000 -0.004 0.000 1.133 145 I HN 0.801 nan 8.210 nan 0.000 0.438 146 S N 0.723 116.426 115.700 0.004 0.000 2.595 146 S HA 0.551 5.017 4.470 -0.008 0.000 0.270 146 S C -1.092 173.511 174.600 0.005 0.000 1.145 146 S CA -0.910 57.292 58.200 0.004 0.000 0.825 146 S CB 2.360 65.558 63.200 -0.003 0.000 1.107 146 S HN 0.307 nan 8.310 nan 0.000 0.461 147 E N 0.148 120.351 120.200 0.005 0.000 2.352 147 E HA 0.576 4.922 4.350 -0.008 0.000 0.280 147 E C -2.200 174.392 176.600 -0.015 0.000 0.930 147 E CA -0.720 55.681 56.400 0.003 0.000 0.765 147 E CB 1.906 31.630 29.700 0.040 0.000 1.219 147 E HN 0.426 nan 8.360 nan 0.000 0.434 148 D N 3.645 124.024 120.400 -0.036 0.000 2.461 148 D HA 0.324 4.959 4.640 -0.008 0.000 0.240 148 D C -0.868 175.365 176.300 -0.112 0.000 1.094 148 D CA -0.488 53.477 54.000 -0.059 0.000 0.868 148 D CB 0.787 41.558 40.800 -0.049 0.000 1.062 148 D HN 0.498 nan 8.370 nan 0.000 0.530 149 I N 4.026 124.530 120.570 -0.109 0.000 2.312 149 I HA 0.215 4.380 4.170 -0.008 0.000 0.291 149 I C 0.904 176.886 176.117 -0.224 0.000 1.031 149 I CA -0.373 60.834 61.300 -0.154 0.000 1.293 149 I CB 0.751 38.700 38.000 -0.084 0.000 1.403 149 I HN 0.070 nan 8.210 nan 0.000 0.484 150 K N 3.128 123.290 120.400 -0.397 0.000 2.303 150 K HA 0.345 4.660 4.320 -0.008 0.000 0.233 150 K C 1.156 177.580 176.600 -0.294 0.000 1.046 150 K CA -0.540 55.493 56.287 -0.424 0.000 0.895 150 K CB 1.453 33.458 32.500 -0.824 0.000 1.220 150 K HN 0.608 nan 8.250 nan 0.000 0.470 151 S N -0.027 115.592 115.700 -0.135 0.000 2.383 151 S HA -0.232 4.233 4.470 -0.008 0.000 0.229 151 S C 1.548 176.189 174.600 0.069 0.000 1.030 151 S CA 1.613 59.825 58.200 0.020 0.000 1.002 151 S CB -0.473 62.817 63.200 0.150 0.000 0.829 151 S HN 0.747 nan 8.310 nan 0.000 0.467 152 Y N -0.109 120.127 120.300 -0.108 0.000 2.626 152 Y HA 0.613 5.158 4.550 -0.008 0.000 0.248 152 Y C -0.068 175.709 175.900 -0.206 0.000 1.147 152 Y CA -1.965 56.053 58.100 -0.137 0.000 1.219 152 Y CB -0.422 37.957 38.460 -0.135 0.000 1.279 152 Y HN 0.424 nan 8.280 nan 0.000 0.541 153 Y N -2.122 117.797 120.300 -0.636 0.000 2.624 153 Y HA 0.810 5.355 4.550 -0.008 0.000 0.334 153 Y C -1.466 174.288 175.900 -0.242 0.000 1.155 153 Y CA -1.640 56.167 58.100 -0.488 0.000 1.046 153 Y CB 1.237 39.373 38.460 -0.540 0.000 1.316 153 Y HN -0.116 nan 8.280 nan 0.000 0.457 154 T N 2.301 116.842 114.554 -0.021 0.000 2.886 154 T HA 0.625 4.971 4.350 -0.008 0.000 0.292 154 T C -1.508 173.247 174.700 0.092 0.000 1.012 154 T CA -0.712 61.350 62.100 -0.063 0.000 0.982 154 T CB 1.819 70.665 68.868 -0.037 0.000 1.018 154 T HN 0.626 nan 8.240 nan 0.000 0.451 155 V N 3.947 123.867 119.914 0.011 0.000 2.417 155 V HA 0.599 4.714 4.120 -0.008 0.000 0.291 155 V C -0.094 175.934 176.094 -0.110 0.000 1.024 155 V CA -0.851 61.396 62.300 -0.088 0.000 0.861 155 V CB 1.607 33.393 31.823 -0.062 0.000 0.985 155 V HN 0.714 nan 8.190 nan 0.000 0.436 156 R N 3.298 123.707 120.500 -0.151 0.000 2.740 156 R HA 0.604 4.939 4.340 -0.008 0.000 0.282 156 R C -1.050 175.189 176.300 -0.101 0.000 0.969 156 R CA -0.830 55.226 56.100 -0.074 0.000 0.918 156 R CB 2.452 32.741 30.300 -0.018 0.000 1.175 156 R HN 0.649 nan 8.270 nan 0.000 0.464 157 Q N 2.468 122.234 119.800 -0.056 0.000 2.314 157 Q HA 0.450 4.786 4.340 -0.008 0.000 0.259 157 Q C -0.890 175.098 176.000 -0.019 0.000 0.951 157 Q CA -0.390 55.386 55.803 -0.044 0.000 0.909 157 Q CB 1.677 30.397 28.738 -0.030 0.000 1.236 157 Q HN 0.322 nan 8.270 nan 0.000 0.444 158 L N 1.490 122.705 121.223 -0.013 0.000 2.354 158 L HA 0.549 4.884 4.340 -0.008 0.000 0.269 158 L C -0.400 176.458 176.870 -0.021 0.000 1.005 158 L CA -0.801 54.026 54.840 -0.022 0.000 0.819 158 L CB 2.131 44.167 42.059 -0.038 0.000 1.311 158 L HN 0.560 nan 8.230 nan 0.000 0.423 159 E N 2.224 122.403 120.200 -0.034 0.000 2.145 159 E HA 0.444 4.789 4.350 -0.008 0.000 0.270 159 E C -1.659 174.923 176.600 -0.030 0.000 0.906 159 E CA -0.796 55.598 56.400 -0.010 0.000 0.761 159 E CB 1.836 31.535 29.700 -0.002 0.000 1.116 159 E HN 0.370 nan 8.360 nan 0.000 0.408 160 L N 4.346 125.589 121.223 0.033 0.000 2.296 160 L HA 0.439 4.774 4.340 -0.008 0.000 0.286 160 L C -0.942 176.038 176.870 0.182 0.000 1.023 160 L CA -0.175 54.702 54.840 0.062 0.000 0.812 160 L CB 1.498 43.657 42.059 0.167 0.000 1.223 160 L HN 0.638 nan 8.230 nan 0.000 0.421 161 E N 3.822 124.045 120.200 0.038 0.000 2.210 161 E HA 0.239 4.585 4.350 -0.008 0.000 0.266 161 E C -1.086 175.340 176.600 -0.290 0.000 0.883 161 E CA -0.768 55.604 56.400 -0.047 0.000 0.761 161 E CB 1.142 30.819 29.700 -0.040 0.000 1.156 161 E HN 0.620 nan 8.360 nan 0.000 0.412 162 N N 5.411 123.729 118.700 -0.636 0.000 2.402 162 N HA 0.069 4.805 4.740 -0.008 0.000 0.252 162 N C 0.637 175.933 175.510 -0.357 0.000 1.118 162 N CA 0.070 52.640 53.050 -0.800 0.000 0.945 162 N CB 0.682 38.389 38.487 -1.300 0.000 1.147 162 N HN 0.677 nan 8.380 nan 0.000 0.495 163 L N 2.324 123.406 121.223 -0.236 0.000 2.465 163 L HA -0.066 4.269 4.340 -0.008 0.000 0.224 163 L C 1.708 178.512 176.870 -0.109 0.000 1.145 163 L CA 0.725 55.485 54.840 -0.134 0.000 0.834 163 L CB -0.152 41.851 42.059 -0.093 0.000 0.944 163 L HN 0.488 nan 8.230 nan 0.000 0.451 164 T N -1.582 112.890 114.554 -0.136 0.000 2.894 164 T HA -0.092 4.254 4.350 -0.008 0.000 0.258 164 T C 1.861 176.522 174.700 -0.064 0.000 1.043 164 T CA 1.760 63.808 62.100 -0.087 0.000 1.141 164 T CB -0.033 68.784 68.868 -0.084 0.000 0.873 164 T HN 0.477 nan 8.240 nan 0.000 0.449 165 T N -1.393 113.110 114.554 -0.084 0.000 3.040 165 T HA 0.229 4.574 4.350 -0.008 0.000 0.250 165 T C 1.107 175.800 174.700 -0.011 0.000 1.058 165 T CA 0.472 62.558 62.100 -0.024 0.000 0.988 165 T CB 0.077 68.959 68.868 0.024 0.000 0.993 165 T HN 0.181 nan 8.240 nan 0.000 0.519 166 Q N 1.159 120.930 119.800 -0.048 0.000 2.324 166 Q HA -0.207 4.129 4.340 -0.008 0.000 0.200 166 Q C -0.044 175.969 176.000 0.021 0.000 0.645 166 Q CA 1.602 57.392 55.803 -0.022 0.000 1.377 166 Q CB -1.833 26.903 28.738 -0.003 0.000 1.486 166 Q HN 0.943 nan 8.270 nan 0.000 0.796 167 E N 0.009 120.249 120.200 0.065 0.000 2.373 167 E HA 0.477 4.822 4.350 -0.008 0.000 0.263 167 E C 0.059 176.822 176.600 0.271 0.000 1.073 167 E CA 0.177 56.692 56.400 0.191 0.000 0.894 167 E CB 1.253 31.144 29.700 0.317 0.000 1.008 167 E HN 0.309 nan 8.360 nan 0.000 0.420 168 T N 0.292 115.011 114.554 0.275 0.000 2.916 168 T HA 0.693 5.039 4.350 -0.008 0.000 0.292 168 T C -0.306 174.543 174.700 0.249 0.000 1.055 168 T CA -1.157 61.108 62.100 0.276 0.000 1.009 168 T CB 1.745 70.692 68.868 0.132 0.000 1.118 168 T HN 0.549 nan 8.240 nan 0.000 0.497 169 R N 0.161 120.798 120.500 0.227 0.000 2.698 169 R HA 0.468 4.804 4.340 -0.008 0.000 0.275 169 R C -1.206 175.135 176.300 0.068 0.000 1.001 169 R CA -0.863 55.290 56.100 0.088 0.000 0.896 169 R CB 2.458 32.737 30.300 -0.035 0.000 1.218 169 R HN 0.868 nan 8.270 nan 0.000 0.462 170 E N 3.360 123.575 120.200 0.026 0.000 2.200 170 E HA 0.255 4.600 4.350 -0.008 0.000 0.283 170 E C -0.674 175.932 176.600 0.010 0.000 1.015 170 E CA -0.513 55.898 56.400 0.017 0.000 0.819 170 E CB 0.782 30.486 29.700 0.008 0.000 1.081 170 E HN 0.272 nan 8.360 nan 0.000 0.397 171 I N 5.631 126.223 120.570 0.037 0.000 2.433 171 I HA 0.278 4.443 4.170 -0.008 0.000 0.292 171 I C -0.193 175.954 176.117 0.050 0.000 1.001 171 I CA -0.807 60.541 61.300 0.080 0.000 1.119 171 I CB 1.286 39.412 38.000 0.210 0.000 1.289 171 I HN 0.629 nan 8.210 nan 0.000 0.438 172 L N 5.638 126.876 121.223 0.025 0.000 2.289 172 L HA 0.380 4.715 4.340 -0.008 0.000 0.285 172 L C 0.115 176.899 176.870 -0.143 0.000 1.049 172 L CA -0.429 54.327 54.840 -0.139 0.000 0.804 172 L CB 0.990 42.945 42.059 -0.174 0.000 1.195 172 L HN 0.521 nan 8.230 nan 0.000 0.428 173 H N 4.132 122.966 119.070 -0.395 0.000 2.551 173 H HA 0.339 4.890 4.556 -0.009 0.000 0.321 173 H C -1.482 173.577 175.328 -0.448 0.000 1.028 173 H CA -0.646 55.237 56.048 -0.275 0.000 1.215 173 H CB 1.009 30.624 29.762 -0.245 0.000 1.414 173 H HN 0.369 nan 8.280 nan 0.000 0.480 174 F N 4.605 124.425 119.950 -0.216 0.000 2.332 174 F HA 0.172 4.694 4.527 -0.009 0.000 0.368 174 F C 0.397 176.207 175.800 0.017 0.000 1.110 174 F CA -0.536 57.419 58.000 -0.076 0.000 1.087 174 F CB 0.595 39.474 39.000 -0.201 0.000 1.235 174 F HN 0.547 nan 8.300 nan 0.000 0.470 175 H N 3.653 122.750 119.070 0.045 0.000 2.623 175 H HA 0.204 4.756 4.556 -0.007 0.000 0.299 175 H C -1.252 174.152 175.328 0.128 0.000 1.052 175 H CA -0.913 55.109 56.048 -0.043 0.000 1.231 175 H CB 0.677 30.315 29.762 -0.206 0.000 1.389 175 H HN 0.595 nan 8.280 nan 0.000 0.469 176 Y N 4.983 125.328 120.300 0.075 0.000 2.486 176 Y HA 0.010 4.556 4.550 -0.008 0.000 0.348 176 Y C 1.184 177.052 175.900 -0.053 0.000 1.000 176 Y CA 0.004 57.973 58.100 -0.217 0.000 1.253 176 Y CB 0.880 39.030 38.460 -0.517 0.000 1.140 176 Y HN 0.719 nan 8.280 nan 0.000 0.526 177 T N -1.593 112.924 114.554 -0.061 0.000 3.086 177 T HA 0.002 4.347 4.350 -0.008 0.000 0.250 177 T C 0.905 175.683 174.700 0.130 0.000 1.074 177 T CA 0.675 62.727 62.100 -0.080 0.000 0.988 177 T CB -0.267 68.448 68.868 -0.255 0.000 0.988 177 T HN 0.625 nan 8.240 nan 0.000 0.530 178 T N -2.675 112.062 114.554 0.306 0.000 3.296 178 T HA 0.252 4.597 4.350 -0.008 0.000 0.285 178 T C -0.556 174.385 174.700 0.402 0.000 1.014 178 T CA -0.798 61.486 62.100 0.305 0.000 0.920 178 T CB -0.331 68.677 68.868 0.234 0.000 1.143 178 T HN 0.365 nan 8.240 nan 0.000 0.522 179 W N 4.038 125.454 121.300 0.194 0.000 2.288 179 W HA 0.509 5.166 4.660 -0.005 0.000 0.325 179 W C -3.047 173.433 176.519 -0.065 0.000 1.019 179 W CA -3.428 53.882 57.345 -0.059 0.000 1.403 179 W CB 0.886 30.138 29.460 -0.347 0.000 1.226 179 W HN 0.081 nan 8.180 nan 0.000 0.391 180 P HA -0.051 nan 4.420 nan 0.000 0.267 180 P C -0.020 177.327 177.300 0.079 0.000 1.200 180 P CA 0.515 63.712 63.100 0.162 0.000 0.772 180 P CB 0.711 32.488 31.700 0.129 0.000 0.855 181 D N 2.844 123.251 120.400 0.013 0.000 2.424 181 D HA -0.051 4.584 4.640 -0.008 0.000 0.244 181 D C 0.047 176.351 176.300 0.007 0.000 1.134 181 D CA -0.215 53.710 54.000 -0.125 0.000 0.881 181 D CB -0.097 40.666 40.800 -0.061 0.000 1.191 181 D HN 0.339 nan 8.370 nan 0.000 0.445 182 F N 0.072 119.981 119.950 -0.070 0.000 3.084 182 F HA -0.161 4.361 4.527 -0.009 0.000 0.286 182 F C 1.107 176.899 175.800 -0.015 0.000 0.855 182 F CA 1.096 59.065 58.000 -0.051 0.000 1.091 182 F CB -1.508 37.465 39.000 -0.046 0.000 1.177 182 F HN 0.680 nan 8.300 nan 0.000 0.542 183 G N -0.886 107.989 108.800 0.125 0.000 3.175 183 G HA2 0.806 4.761 3.960 -0.008 0.000 0.255 183 G HA3 0.806 4.761 3.960 -0.008 0.000 0.255 183 G C -0.681 174.330 174.900 0.186 0.000 1.352 183 G CA -0.120 45.058 45.100 0.131 0.000 1.037 183 G HN 0.701 nan 8.290 nan 0.000 0.556 184 V N -3.232 116.628 119.914 -0.090 0.000 3.074 184 V HA 0.784 4.899 4.120 -0.008 0.000 0.314 184 V C -2.814 172.632 176.094 -1.079 0.000 1.117 184 V CA -2.515 59.427 62.300 -0.597 0.000 1.014 184 V CB 1.662 33.125 31.823 -0.599 0.000 1.057 184 V HN 0.537 nan 8.190 nan 0.000 0.438 185 P HA 0.171 nan 4.420 nan 0.000 0.271 185 P C 0.783 177.715 177.300 -0.614 0.000 1.233 185 P CA -0.094 62.227 63.100 -1.298 0.000 0.789 185 P CB 0.439 31.340 31.700 -1.332 0.000 0.951 186 E N 0.129 120.148 120.200 -0.302 0.000 2.209 186 E HA -0.097 4.249 4.350 -0.008 0.000 0.196 186 E C 0.201 176.738 176.600 -0.105 0.000 0.993 186 E CA 1.184 57.479 56.400 -0.174 0.000 0.819 186 E CB -0.400 29.211 29.700 -0.148 0.000 0.745 186 E HN 0.480 nan 8.360 nan 0.000 0.477 187 S N -1.498 114.173 115.700 -0.049 0.000 2.597 187 S HA 0.282 4.747 4.470 -0.008 0.000 0.274 187 S C -2.765 171.927 174.600 0.153 0.000 1.132 187 S CA -1.121 57.112 58.200 0.055 0.000 0.835 187 S CB 1.950 65.120 63.200 -0.051 0.000 1.092 187 S HN -0.301 nan 8.310 nan 0.000 0.457 188 P HA -0.020 nan 4.420 nan 0.000 0.216 188 P C 1.673 178.867 177.300 -0.176 0.000 1.150 188 P CA 2.239 65.216 63.100 -0.205 0.000 0.837 188 P CB -0.174 31.281 31.700 -0.409 0.000 0.786 189 A N 0.219 122.929 122.820 -0.183 0.000 1.865 189 A HA -0.237 4.078 4.320 -0.008 0.000 0.217 189 A C 2.429 179.966 177.584 -0.078 0.000 1.191 189 A CA 2.730 54.650 52.037 -0.196 0.000 0.623 189 A CB -1.723 17.267 19.000 -0.016 0.000 0.826 189 A HN 0.343 nan 8.150 nan 0.000 0.444 190 S N -1.029 114.629 115.700 -0.069 0.000 2.368 190 S HA -0.207 4.259 4.470 -0.008 0.000 0.225 190 S C 1.865 176.601 174.600 0.226 0.000 1.030 190 S CA 1.573 59.705 58.200 -0.114 0.000 0.999 190 S CB -0.826 62.036 63.200 -0.563 0.000 0.844 190 S HN 0.600 nan 8.310 nan 0.000 0.459 191 F N 2.482 122.498 119.950 0.110 0.000 2.102 191 F HA 0.086 4.608 4.527 -0.009 0.000 0.298 191 F C 1.969 177.887 175.800 0.197 0.000 1.105 191 F CA 1.299 59.426 58.000 0.210 0.000 1.239 191 F CB -0.415 38.661 39.000 0.128 0.000 0.991 191 F HN 0.138 nan 8.300 nan 0.000 0.474 192 L N 0.274 121.448 121.223 -0.082 0.000 2.093 192 L HA -0.220 4.115 4.340 -0.008 0.000 0.208 192 L C 2.250 179.068 176.870 -0.086 0.000 1.085 192 L CA 1.585 56.239 54.840 -0.310 0.000 0.755 192 L CB -0.954 40.483 42.059 -1.037 0.000 0.904 192 L HN 0.264 nan 8.230 nan 0.000 0.435 193 N N 0.394 119.117 118.700 0.038 0.000 2.069 193 N HA -0.280 4.455 4.740 -0.008 0.000 0.191 193 N C 1.784 177.345 175.510 0.085 0.000 1.031 193 N CA 1.505 54.674 53.050 0.197 0.000 0.852 193 N CB -0.257 38.411 38.487 0.302 0.000 1.018 193 N HN 0.235 nan 8.380 nan 0.000 0.423 194 F N 0.489 120.362 119.950 -0.129 0.000 2.075 194 F HA -0.093 4.429 4.527 -0.009 0.000 0.297 194 F C 2.055 177.716 175.800 -0.231 0.000 1.113 194 F CA 1.117 58.916 58.000 -0.334 0.000 1.218 194 F CB -0.729 38.183 39.000 -0.146 0.000 0.984 194 F HN 0.176 nan 8.300 nan 0.000 0.472 195 L N -0.292 120.833 121.223 -0.163 0.000 2.042 195 L HA -0.217 4.118 4.340 -0.008 0.000 0.210 195 L C 2.025 178.717 176.870 -0.297 0.000 1.076 195 L CA 1.950 56.624 54.840 -0.276 0.000 0.749 195 L CB -1.273 40.523 42.059 -0.439 0.000 0.893 195 L HN 0.134 nan 8.230 nan 0.000 0.432 196 F N -0.149 119.640 119.950 -0.267 0.000 2.365 196 F HA -0.092 4.431 4.527 -0.007 0.000 0.300 196 F C 2.434 178.102 175.800 -0.221 0.000 1.090 196 F CA 1.323 59.200 58.000 -0.205 0.000 1.408 196 F CB -0.536 38.387 39.000 -0.129 0.000 1.060 196 F HN 0.122 nan 8.300 nan 0.000 0.534 197 K N 0.366 120.673 120.400 -0.154 0.000 2.057 197 K HA -0.085 4.230 4.320 -0.008 0.000 0.206 197 K C 1.956 178.320 176.600 -0.395 0.000 1.050 197 K CA 1.117 57.289 56.287 -0.193 0.000 0.935 197 K CB -0.390 31.965 32.500 -0.241 0.000 0.715 197 K HN 0.060 nan 8.250 nan 0.000 0.439 198 V N 1.160 120.621 119.914 -0.754 0.000 2.295 198 V HA -0.242 3.873 4.120 -0.008 0.000 0.246 198 V C 2.333 178.105 176.094 -0.538 0.000 1.049 198 V CA 1.987 63.635 62.300 -1.086 0.000 1.024 198 V CB -0.502 30.759 31.823 -0.936 0.000 0.648 198 V HN 0.311 nan 8.190 nan 0.000 0.447 199 R N 0.060 120.319 120.500 -0.402 0.000 2.083 199 R HA -0.178 4.157 4.340 -0.008 0.000 0.237 199 R C 2.295 178.489 176.300 -0.177 0.000 1.137 199 R CA 1.845 57.765 56.100 -0.300 0.000 0.951 199 R CB -0.372 29.661 30.300 -0.444 0.000 0.851 199 R HN 0.625 nan 8.270 nan 0.000 0.434 200 E N 0.405 120.526 120.200 -0.133 0.000 2.265 200 E HA -0.138 4.208 4.350 -0.008 0.000 0.196 200 E C 1.879 178.480 176.600 0.002 0.000 0.996 200 E CA 1.326 57.707 56.400 -0.032 0.000 0.832 200 E CB -0.014 29.695 29.700 0.015 0.000 0.756 200 E HN 0.354 nan 8.360 nan 0.000 0.491 201 S N -0.513 115.183 115.700 -0.007 0.000 2.481 201 S HA 0.028 4.494 4.470 -0.008 0.000 0.231 201 S C 1.770 176.415 174.600 0.075 0.000 0.996 201 S CA 0.659 58.911 58.200 0.088 0.000 0.942 201 S CB 0.112 63.464 63.200 0.253 0.000 0.768 201 S HN 0.392 nan 8.310 nan 0.000 0.520 202 G N 0.373 109.193 108.800 0.033 0.000 2.176 202 G HA2 -0.306 3.649 3.960 -0.008 0.000 0.253 202 G HA3 -0.306 3.649 3.960 -0.008 0.000 0.253 202 G C 1.000 175.969 174.900 0.115 0.000 0.979 202 G CA 0.482 45.628 45.100 0.076 0.000 0.641 202 G HN 0.588 nan 8.290 nan 0.000 0.530 203 S N -0.163 115.563 115.700 0.043 0.000 2.419 203 S HA 0.047 4.512 4.470 -0.008 0.000 0.233 203 S C 1.982 176.599 174.600 0.028 0.000 1.016 203 S CA 1.317 59.526 58.200 0.015 0.000 0.974 203 S CB -0.132 63.097 63.200 0.050 0.000 0.786 203 S HN 0.520 nan 8.310 nan 0.000 0.492 204 L N 1.156 122.374 121.223 -0.008 0.000 2.611 204 L HA 0.213 4.548 4.340 -0.008 0.000 0.229 204 L C 1.001 177.851 176.870 -0.033 0.000 1.137 204 L CA -0.281 54.534 54.840 -0.042 0.000 0.901 204 L CB -0.103 41.903 42.059 -0.088 0.000 1.098 204 L HN 0.124 nan 8.230 nan 0.000 0.456 205 S N 1.460 117.184 115.700 0.039 0.000 2.560 205 S HA 0.098 4.563 4.470 -0.008 0.000 0.284 205 S C -1.005 173.567 174.600 -0.047 0.000 1.327 205 S CA -1.056 57.140 58.200 -0.006 0.000 1.055 205 S CB 0.709 63.907 63.200 -0.003 0.000 0.868 205 S HN 0.076 nan 8.310 nan 0.000 0.506 206 P HA -0.086 nan 4.420 nan 0.000 0.234 206 P C 0.740 177.968 177.300 -0.120 0.000 1.167 206 P CA 0.779 63.823 63.100 -0.094 0.000 0.763 206 P CB -0.160 31.489 31.700 -0.085 0.000 0.835 207 E N -1.353 118.729 120.200 -0.197 0.000 2.358 207 E HA -0.090 4.255 4.350 -0.008 0.000 0.195 207 E C 0.506 176.901 176.600 -0.341 0.000 1.010 207 E CA 0.335 56.564 56.400 -0.286 0.000 0.856 207 E CB -0.364 29.107 29.700 -0.382 0.000 0.795 207 E HN 0.352 nan 8.360 nan 0.000 0.504 208 H N 0.273 119.305 119.070 -0.063 0.000 2.630 208 H HA 0.448 4.998 4.556 -0.009 0.000 0.343 208 H C 0.511 175.791 175.328 -0.081 0.000 1.232 208 H CA -0.275 55.731 56.048 -0.070 0.000 1.294 208 H CB 1.164 30.892 29.762 -0.057 0.000 1.746 208 H HN 0.144 nan 8.280 nan 0.000 0.593 209 G N 0.628 109.465 108.800 0.062 0.000 2.651 209 G HA2 0.183 4.138 3.960 -0.008 0.000 0.260 209 G HA3 0.183 4.138 3.960 -0.008 0.000 0.260 209 G C -2.279 172.605 174.900 -0.027 0.000 1.216 209 G CA -0.961 44.127 45.100 -0.019 0.000 0.913 209 G HN 0.363 nan 8.290 nan 0.000 0.535 210 P HA 0.086 nan 4.420 nan 0.000 0.268 210 P C 0.275 177.548 177.300 -0.046 0.000 1.205 210 P CA -0.171 62.883 63.100 -0.078 0.000 0.771 210 P CB 1.224 32.872 31.700 -0.086 0.000 0.858 211 V N 4.488 124.389 119.914 -0.021 0.000 2.872 211 V HA -0.000 4.115 4.120 -0.008 0.000 0.307 211 V C -0.053 176.071 176.094 0.050 0.000 1.072 211 V CA 0.030 62.351 62.300 0.034 0.000 1.148 211 V CB 0.870 32.749 31.823 0.093 0.000 0.954 211 V HN 0.228 nan 8.190 nan 0.000 0.490 212 V N 7.342 127.269 119.914 0.023 0.000 2.383 212 V HA 0.366 4.481 4.120 -0.008 0.000 0.275 212 V C -0.040 176.096 176.094 0.070 0.000 1.036 212 V CA -0.251 62.049 62.300 -0.000 0.000 0.889 212 V CB 1.422 33.163 31.823 -0.135 0.000 0.985 212 V HN 0.689 nan 8.190 nan 0.000 0.459 213 V N 5.963 125.918 119.914 0.069 0.000 2.495 213 V HA 0.647 4.762 4.120 -0.008 0.000 0.298 213 V C -0.433 175.692 176.094 0.052 0.000 1.031 213 V CA -0.559 61.742 62.300 0.000 0.000 0.871 213 V CB 1.629 33.441 31.823 -0.018 0.000 0.988 213 V HN 1.166 nan 8.190 nan 0.000 0.432 214 H N 1.834 120.854 119.070 -0.084 0.000 3.008 214 H HA 0.890 5.442 4.556 -0.007 0.000 0.354 214 H C -0.382 174.866 175.328 -0.135 0.000 1.252 214 H CA -0.109 55.887 56.048 -0.088 0.000 1.117 214 H CB 1.890 31.619 29.762 -0.054 0.000 1.857 214 H HN 0.580 nan 8.280 nan 0.000 0.547 215 S N 0.460 116.131 115.700 -0.049 0.000 3.923 215 S HA 0.305 4.770 4.470 -0.008 0.000 0.280 215 S C 1.033 175.681 174.600 0.080 0.000 1.070 215 S CA -0.122 57.991 58.200 -0.145 0.000 1.300 215 S CB 0.647 63.672 63.200 -0.291 0.000 1.322 215 S HN 0.625 nan 8.310 nan 0.000 0.762 216 S N 0.224 115.932 115.700 0.013 0.000 2.371 216 S HA 0.212 4.678 4.470 -0.008 0.000 0.221 216 S C 1.655 176.388 174.600 0.221 0.000 1.036 216 S CA 0.987 59.268 58.200 0.134 0.000 0.965 216 S CB -0.836 62.462 63.200 0.163 0.000 0.845 216 S HN 0.863 nan 8.310 nan 0.000 0.475 217 A N -0.563 122.350 122.820 0.155 0.000 2.197 217 A HA 0.552 4.867 4.320 -0.008 0.000 0.210 217 A C 1.528 179.148 177.584 0.061 0.000 1.180 217 A CA 0.812 52.963 52.037 0.190 0.000 0.846 217 A CB -0.567 18.451 19.000 0.031 0.000 0.884 217 A HN 1.331 nan 8.150 nan 0.000 0.487 218 G N -0.034 108.765 108.800 -0.002 0.000 2.160 218 G HA2 -0.264 3.692 3.960 -0.008 0.000 0.244 218 G HA3 -0.264 3.692 3.960 -0.008 0.000 0.244 218 G C 0.623 175.493 174.900 -0.050 0.000 1.022 218 G CA 0.840 45.929 45.100 -0.018 0.000 0.741 218 G HN 1.367 nan 8.290 nan 0.000 0.508 219 I N -5.094 115.423 120.570 -0.087 0.000 4.738 219 I HA 0.450 4.615 4.170 -0.008 0.000 0.315 219 I C 1.826 177.886 176.117 -0.095 0.000 1.214 219 I CA 0.852 62.110 61.300 -0.069 0.000 1.337 219 I CB -0.325 37.654 38.000 -0.036 0.000 1.433 219 I HN 0.071 nan 8.210 nan 0.000 0.472 220 G N 1.823 110.510 108.800 -0.188 0.000 2.607 220 G HA2 -0.005 3.950 3.960 -0.008 0.000 0.215 220 G HA3 -0.005 3.950 3.960 -0.008 0.000 0.215 220 G C 1.593 176.320 174.900 -0.288 0.000 1.275 220 G CA 0.526 45.492 45.100 -0.223 0.000 0.842 220 G HN 0.192 nan 8.290 nan 0.000 0.555 221 R N 0.430 120.608 120.500 -0.537 0.000 2.096 221 R HA 0.002 4.337 4.340 -0.008 0.000 0.235 221 R C 3.009 178.971 176.300 -0.563 0.000 1.127 221 R CA 1.337 56.879 56.100 -0.929 0.000 0.968 221 R CB -0.275 29.082 30.300 -1.571 0.000 0.861 221 R HN 0.296 nan 8.270 nan 0.000 0.440 222 S N -0.066 115.421 115.700 -0.355 0.000 2.368 222 S HA -0.114 4.352 4.470 -0.008 0.000 0.225 222 S C 2.037 176.621 174.600 -0.028 0.000 1.030 222 S CA 1.378 59.481 58.200 -0.161 0.000 0.999 222 S CB -0.430 62.693 63.200 -0.128 0.000 0.844 222 S HN 0.629 nan 8.310 nan 0.000 0.459 223 G N 1.119 109.892 108.800 -0.046 0.000 2.422 223 G HA2 -0.171 3.784 3.960 -0.008 0.000 0.218 223 G HA3 -0.171 3.784 3.960 -0.008 0.000 0.218 223 G C 1.433 176.363 174.900 0.050 0.000 1.146 223 G CA 1.432 46.535 45.100 0.005 0.000 0.769 223 G HN 0.484 nan 8.290 nan 0.000 0.547 224 T N 0.754 115.355 114.554 0.079 0.000 2.708 224 T HA -0.130 4.215 4.350 -0.008 0.000 0.266 224 T C 1.913 176.757 174.700 0.242 0.000 1.037 224 T CA 1.162 63.358 62.100 0.159 0.000 1.146 224 T CB -0.321 68.724 68.868 0.295 0.000 0.865 224 T HN 0.256 nan 8.240 nan 0.000 0.435 225 F N 1.526 121.628 119.950 0.252 0.000 2.069 225 F HA -0.210 4.312 4.527 -0.009 0.000 0.298 225 F C 2.473 178.375 175.800 0.170 0.000 1.113 225 F CA 1.121 59.376 58.000 0.426 0.000 1.214 225 F CB -0.732 38.447 39.000 0.299 0.000 0.978 225 F HN 0.173 nan 8.300 nan 0.000 0.474 226 C N 0.115 119.439 119.300 0.040 0.000 2.446 226 C HA -0.114 4.342 4.460 -0.008 0.000 0.277 226 C C 2.631 177.473 174.990 -0.246 0.000 1.275 226 C CA 0.736 59.517 59.018 -0.394 0.000 1.727 226 C CB -1.501 25.836 27.740 -0.672 0.000 2.010 226 C HN 0.658 nan 8.230 nan 0.000 0.486 227 L N 2.106 123.274 121.223 -0.091 0.000 2.012 227 L HA -0.067 4.269 4.340 -0.008 0.000 0.210 227 L C 2.589 179.436 176.870 -0.038 0.000 1.073 227 L CA 2.396 57.214 54.840 -0.036 0.000 0.748 227 L CB -0.986 41.078 42.059 0.009 0.000 0.891 227 L HN 0.270 nan 8.230 nan 0.000 0.431 228 A N -0.814 121.987 122.820 -0.032 0.000 1.877 228 A HA -0.282 4.033 4.320 -0.008 0.000 0.216 228 A C 2.109 179.682 177.584 -0.019 0.000 1.186 228 A CA 1.906 53.938 52.037 -0.009 0.000 0.620 228 A CB -1.089 17.966 19.000 0.092 0.000 0.822 228 A HN 0.580 nan 8.150 nan 0.000 0.443 229 D N -1.140 119.198 120.400 -0.105 0.000 2.097 229 D HA -0.117 4.518 4.640 -0.008 0.000 0.195 229 D C 1.947 178.247 176.300 0.000 0.000 0.989 229 D CA 2.027 55.956 54.000 -0.119 0.000 0.827 229 D CB -0.213 40.458 40.800 -0.215 0.000 0.966 229 D HN 0.339 nan 8.370 nan 0.000 0.456 230 T N -0.986 113.599 114.554 0.052 0.000 2.821 230 T HA -0.138 4.207 4.350 -0.008 0.000 0.267 230 T C 2.179 176.907 174.700 0.046 0.000 1.046 230 T CA 1.114 63.270 62.100 0.094 0.000 1.139 230 T CB -0.570 68.379 68.868 0.135 0.000 0.871 230 T HN 0.294 nan 8.240 nan 0.000 0.454 231 C N 0.987 120.299 119.300 0.020 0.000 2.429 231 C HA 0.034 4.490 4.460 -0.008 0.000 0.277 231 C C 2.670 177.676 174.990 0.026 0.000 1.262 231 C CA 0.451 59.475 59.018 0.010 0.000 1.733 231 C CB -1.338 26.388 27.740 -0.023 0.000 2.010 231 C HN 0.525 nan 8.230 nan 0.000 0.483 232 L N -0.331 120.913 121.223 0.034 0.000 2.093 232 L HA -0.135 4.200 4.340 -0.008 0.000 0.208 232 L C 2.504 179.411 176.870 0.061 0.000 1.085 232 L CA 0.768 55.650 54.840 0.069 0.000 0.755 232 L CB -0.592 41.525 42.059 0.097 0.000 0.904 232 L HN 0.274 nan 8.230 nan 0.000 0.435 233 L N -0.280 120.963 121.223 0.034 0.000 2.017 233 L HA -0.202 4.133 4.340 -0.008 0.000 0.208 233 L C 2.359 179.248 176.870 0.032 0.000 1.073 233 L CA 1.787 56.642 54.840 0.025 0.000 0.745 233 L CB -0.628 41.440 42.059 0.014 0.000 0.894 233 L HN 0.135 nan 8.230 nan 0.000 0.432 234 L N -1.859 119.385 121.223 0.034 0.000 2.083 234 L HA -0.243 4.093 4.340 -0.008 0.000 0.209 234 L C 2.489 179.379 176.870 0.034 0.000 1.083 234 L CA 1.202 56.061 54.840 0.032 0.000 0.752 234 L CB -0.455 41.624 42.059 0.033 0.000 0.899 234 L HN 0.289 nan 8.230 nan 0.000 0.433 235 M N -0.719 118.906 119.600 0.041 0.000 2.296 235 M HA -0.196 4.279 4.480 -0.008 0.000 0.265 235 M C 1.621 177.951 176.300 0.050 0.000 1.064 235 M CA 1.424 56.751 55.300 0.046 0.000 1.109 235 M CB -0.404 32.229 32.600 0.056 0.000 1.396 235 M HN 0.169 nan 8.290 nan 0.000 0.430 236 D N 0.333 120.766 120.400 0.057 0.000 2.249 236 D HA -0.072 4.563 4.640 -0.008 0.000 0.205 236 D C 1.899 178.221 176.300 0.035 0.000 0.962 236 D CA 1.018 55.051 54.000 0.055 0.000 0.860 236 D CB 0.242 41.086 40.800 0.073 0.000 0.955 236 D HN 0.157 nan 8.370 nan 0.000 0.505 237 K N -0.595 119.823 120.400 0.030 0.000 2.166 237 K HA 0.112 4.427 4.320 -0.008 0.000 0.201 237 K C 0.482 177.093 176.600 0.019 0.000 1.052 237 K CA 0.112 56.411 56.287 0.021 0.000 0.969 237 K CB 0.401 32.911 32.500 0.018 0.000 0.761 237 K HN -0.021 nan 8.250 nan 0.000 0.459 238 R N 1.091 121.604 120.500 0.022 0.000 2.582 238 R HA 0.075 4.410 4.340 -0.008 0.000 0.271 238 R C 1.067 177.378 176.300 0.018 0.000 1.078 238 R CA -0.413 55.699 56.100 0.020 0.000 1.127 238 R CB 0.634 30.947 30.300 0.022 0.000 1.038 238 R HN -0.061 nan 8.270 nan 0.000 0.500 239 K N 0.837 121.246 120.400 0.015 0.000 2.097 239 K HA -0.116 4.199 4.320 -0.008 0.000 0.206 239 K C 0.352 176.961 176.600 0.014 0.000 1.049 239 K CA 1.282 57.577 56.287 0.013 0.000 0.933 239 K CB -0.090 32.416 32.500 0.011 0.000 0.717 239 K HN 0.502 nan 8.250 nan 0.000 0.442 240 D N 0.813 121.223 120.400 0.017 0.000 2.464 240 D HA 0.127 4.763 4.640 -0.008 0.000 0.243 240 D C -1.846 174.467 176.300 0.022 0.000 1.104 240 D CA -2.482 51.529 54.000 0.018 0.000 0.883 240 D CB 1.491 42.302 40.800 0.018 0.000 1.050 240 D HN -0.157 nan 8.370 nan 0.000 0.524 241 P HA -0.152 nan 4.420 nan 0.000 0.221 241 P C 1.035 178.352 177.300 0.029 0.000 1.145 241 P CA 0.702 63.819 63.100 0.029 0.000 0.795 241 P CB 0.141 31.861 31.700 0.033 0.000 0.775 242 S N -0.295 115.422 115.700 0.028 0.000 2.603 242 S HA -0.038 4.427 4.470 -0.008 0.000 0.229 242 S C 1.863 176.481 174.600 0.030 0.000 0.972 242 S CA 0.816 59.035 58.200 0.032 0.000 0.935 242 S CB -1.246 61.973 63.200 0.032 0.000 0.769 242 S HN 0.291 nan 8.310 nan 0.000 0.536 243 S N 0.441 116.157 115.700 0.027 0.000 2.562 243 S HA 0.193 4.658 4.470 -0.008 0.000 0.221 243 S C 0.486 175.101 174.600 0.025 0.000 0.975 243 S CA -0.282 57.934 58.200 0.026 0.000 0.918 243 S CB -0.529 62.685 63.200 0.024 0.000 0.772 243 S HN 0.295 nan 8.310 nan 0.000 0.531 244 V N 3.382 123.310 119.914 0.023 0.000 2.479 244 V HA 0.236 4.352 4.120 -0.008 0.000 0.281 244 V C -0.004 176.096 176.094 0.008 0.000 1.031 244 V CA -0.212 62.097 62.300 0.016 0.000 1.038 244 V CB 0.781 32.611 31.823 0.012 0.000 0.981 244 V HN 0.378 nan 8.190 nan 0.000 0.478 245 D N 4.565 124.973 120.400 0.012 0.000 2.454 245 D HA 0.191 4.826 4.640 -0.008 0.000 0.225 245 D C 0.895 177.189 176.300 -0.011 0.000 1.081 245 D CA -0.384 53.623 54.000 0.011 0.000 0.864 245 D CB 1.344 42.164 40.800 0.033 0.000 1.040 245 D HN 0.522 nan 8.370 nan 0.000 0.517 246 I N 3.859 124.379 120.570 -0.084 0.000 2.335 246 I HA -0.273 3.892 4.170 -0.008 0.000 0.251 246 I C 1.733 177.834 176.117 -0.027 0.000 1.129 246 I CA 1.205 62.428 61.300 -0.128 0.000 1.402 246 I CB 0.305 38.069 38.000 -0.393 0.000 1.069 246 I HN 0.269 nan 8.210 nan 0.000 0.424 247 K N 0.536 120.956 120.400 0.034 0.000 2.057 247 K HA -0.171 4.145 4.320 -0.008 0.000 0.206 247 K C 2.111 178.765 176.600 0.090 0.000 1.050 247 K CA 1.334 57.688 56.287 0.112 0.000 0.935 247 K CB -0.123 32.465 32.500 0.147 0.000 0.715 247 K HN 0.326 nan 8.250 nan 0.000 0.439 248 K N 0.670 121.111 120.400 0.069 0.000 2.097 248 K HA -0.063 4.252 4.320 -0.008 0.000 0.205 248 K C 2.067 178.714 176.600 0.079 0.000 1.050 248 K CA 0.884 57.212 56.287 0.069 0.000 0.938 248 K CB 0.011 32.545 32.500 0.057 0.000 0.718 248 K HN -0.065 nan 8.250 nan 0.000 0.442 249 V N 1.628 121.583 119.914 0.068 0.000 2.343 249 V HA -0.233 3.882 4.120 -0.008 0.000 0.247 249 V C 2.155 178.311 176.094 0.105 0.000 1.051 249 V CA 1.352 63.700 62.300 0.080 0.000 1.036 249 V CB -0.366 31.488 31.823 0.050 0.000 0.654 249 V HN 0.257 nan 8.190 nan 0.000 0.451 250 L N -0.487 120.795 121.223 0.098 0.000 2.046 250 L HA -0.108 4.227 4.340 -0.008 0.000 0.208 250 L C 2.211 179.165 176.870 0.140 0.000 1.077 250 L CA 1.871 56.784 54.840 0.121 0.000 0.747 250 L CB -0.657 41.483 42.059 0.136 0.000 0.896 250 L HN 0.123 nan 8.230 nan 0.000 0.432 251 L N -0.341 120.955 121.223 0.123 0.000 2.083 251 L HA -0.186 4.149 4.340 -0.008 0.000 0.209 251 L C 2.606 179.561 176.870 0.141 0.000 1.083 251 L CA 1.754 56.663 54.840 0.114 0.000 0.752 251 L CB -1.433 40.676 42.059 0.083 0.000 0.899 251 L HN 0.442 nan 8.230 nan 0.000 0.433 252 E N 0.148 120.444 120.200 0.159 0.000 2.077 252 E HA -0.206 4.139 4.350 -0.008 0.000 0.193 252 E C 2.295 179.104 176.600 0.349 0.000 0.989 252 E CA 1.381 57.913 56.400 0.219 0.000 0.800 252 E CB -0.127 29.702 29.700 0.215 0.000 0.746 252 E HN 0.374 nan 8.360 nan 0.000 0.452 253 M N -0.311 119.478 119.600 0.315 0.000 2.159 253 M HA -0.085 4.390 4.480 -0.008 0.000 0.263 253 M C 2.177 178.720 176.300 0.404 0.000 1.063 253 M CA 1.379 56.910 55.300 0.384 0.000 1.110 253 M CB -0.234 32.494 32.600 0.214 0.000 1.374 253 M HN -0.006 nan 8.290 nan 0.000 0.411 254 R N 0.456 121.127 120.500 0.285 0.000 2.357 254 R HA -0.048 4.288 4.340 -0.008 0.000 0.202 254 R C 1.657 178.180 176.300 0.372 0.000 1.047 254 R CA 0.604 56.876 56.100 0.286 0.000 1.034 254 R CB -0.101 30.321 30.300 0.203 0.000 0.875 254 R HN 0.417 nan 8.270 nan 0.000 0.473 255 K N -0.625 119.929 120.400 0.257 0.000 2.366 255 K HA -0.035 4.281 4.320 -0.008 0.000 0.198 255 K C 0.830 177.513 176.600 0.138 0.000 1.044 255 K CA 0.922 57.294 56.287 0.141 0.000 0.973 255 K CB 0.226 32.579 32.500 -0.245 0.000 0.767 255 K HN 0.125 nan 8.250 nan 0.000 0.475 256 F N 0.013 120.262 119.950 0.499 0.000 2.678 256 F HA 0.223 4.743 4.527 -0.011 0.000 0.291 256 F C 0.723 176.668 175.800 0.241 0.000 1.123 256 F CA -0.229 57.994 58.000 0.373 0.000 1.395 256 F CB 0.591 39.717 39.000 0.210 0.000 1.121 256 F HN -0.227 nan 8.300 nan 0.000 0.592 257 R N 1.059 121.732 120.500 0.289 0.000 2.536 257 R HA 0.385 4.720 4.340 -0.008 0.000 0.269 257 R C -0.789 175.421 176.300 -0.149 0.000 1.113 257 R CA -0.700 55.303 56.100 -0.162 0.000 0.948 257 R CB 1.427 31.700 30.300 -0.046 0.000 1.237 257 R HN 0.110 nan 8.270 nan 0.000 0.441 258 M N 2.016 121.336 119.600 -0.468 0.000 2.245 258 M HA 0.371 4.846 4.480 -0.008 0.000 0.330 258 M C 0.918 177.209 176.300 -0.016 0.000 1.098 258 M CA 1.248 56.476 55.300 -0.120 0.000 1.172 258 M CB 0.720 33.235 32.600 -0.142 0.000 1.467 258 M HN 0.806 nan 8.290 nan 0.000 0.454 259 G N 2.176 111.012 108.800 0.060 0.000 2.187 259 G HA2 -0.226 3.729 3.960 -0.008 0.000 0.261 259 G HA3 -0.226 3.729 3.960 -0.008 0.000 0.261 259 G C -0.055 174.902 174.900 0.095 0.000 1.000 259 G CA 0.266 45.413 45.100 0.080 0.000 0.718 259 G HN 0.788 nan 8.290 nan 0.000 0.519 260 L N 0.646 121.925 121.223 0.094 0.000 2.559 260 L HA 0.274 4.609 4.340 -0.008 0.000 0.274 260 L C 1.039 177.994 176.870 0.143 0.000 1.205 260 L CA -0.167 54.726 54.840 0.089 0.000 0.907 260 L CB 0.094 42.209 42.059 0.093 0.000 1.153 260 L HN 0.280 nan 8.230 nan 0.000 0.490 261 I N 3.056 123.690 120.570 0.107 0.000 7.870 261 I HA -0.204 3.962 4.170 -0.008 0.000 0.126 261 I C 0.647 176.886 176.117 0.204 0.000 1.847 261 I CA 0.255 61.632 61.300 0.129 0.000 2.037 261 I CB -0.578 37.544 38.000 0.202 0.000 3.728 261 I HN 0.879 nan 8.210 nan 0.000 0.169 262 Q N 2.612 122.475 119.800 0.104 0.000 2.356 262 Q HA 0.145 4.480 4.340 -0.008 0.000 0.205 262 Q C 0.974 177.046 176.000 0.120 0.000 0.901 262 Q CA 1.199 57.130 55.803 0.213 0.000 0.938 262 Q CB 1.077 29.963 28.738 0.246 0.000 1.081 262 Q HN 0.893 nan 8.270 nan 0.000 0.517 263 T N -5.481 108.929 114.554 -0.240 0.000 2.883 263 T HA 0.638 4.983 4.350 -0.008 0.000 0.301 263 T C 0.740 174.927 174.700 -0.854 0.000 1.158 263 T CA -0.184 61.663 62.100 -0.423 0.000 1.007 263 T CB 1.587 70.391 68.868 -0.106 0.000 1.186 263 T HN -0.110 nan 8.240 nan 0.000 0.499 264 A N 0.718 123.142 122.820 -0.659 0.000 1.933 264 A HA -0.022 4.293 4.320 -0.008 0.000 0.218 264 A C 1.876 179.291 177.584 -0.282 0.000 1.175 264 A CA 2.161 53.972 52.037 -0.377 0.000 0.628 264 A CB -1.205 17.805 19.000 0.017 0.000 0.814 264 A HN 0.945 nan 8.150 nan 0.000 0.444 265 D N -0.844 119.413 120.400 -0.239 0.000 2.178 265 D HA -0.106 4.529 4.640 -0.008 0.000 0.202 265 D C 2.160 178.354 176.300 -0.176 0.000 0.974 265 D CA 1.152 55.011 54.000 -0.235 0.000 0.841 265 D CB -0.128 40.586 40.800 -0.143 0.000 0.953 265 D HN 0.591 nan 8.370 nan 0.000 0.478 266 Q N -0.605 119.110 119.800 -0.142 0.000 2.119 266 Q HA -0.099 4.236 4.340 -0.008 0.000 0.201 266 Q C 2.054 178.049 176.000 -0.008 0.000 0.972 266 Q CA 0.613 56.393 55.803 -0.038 0.000 0.847 266 Q CB -0.033 28.691 28.738 -0.024 0.000 0.903 266 Q HN 0.284 nan 8.270 nan 0.000 0.433 267 L N 1.057 122.232 121.223 -0.081 0.000 2.017 267 L HA -0.177 4.159 4.340 -0.008 0.000 0.208 267 L C 2.396 179.279 176.870 0.022 0.000 1.073 267 L CA 1.784 56.675 54.840 0.084 0.000 0.745 267 L CB -0.432 41.758 42.059 0.217 0.000 0.894 267 L HN 0.036 nan 8.230 nan 0.000 0.432 268 R N -1.396 118.823 120.500 -0.468 0.000 2.091 268 R HA -0.265 4.070 4.340 -0.008 0.000 0.238 268 R C 2.372 178.511 176.300 -0.268 0.000 1.136 268 R CA 2.119 57.617 56.100 -1.004 0.000 0.959 268 R CB -0.674 28.742 30.300 -1.473 0.000 0.856 268 R HN 0.438 nan 8.270 nan 0.000 0.437 269 F N 1.133 120.913 119.950 -0.284 0.000 2.171 269 F HA -0.157 4.365 4.527 -0.008 0.000 0.300 269 F C 2.198 177.870 175.800 -0.213 0.000 1.090 269 F CA 1.829 59.681 58.000 -0.246 0.000 1.293 269 F CB -0.209 38.613 39.000 -0.295 0.000 1.013 269 F HN -0.004 nan 8.300 nan 0.000 0.486 270 S N -0.475 115.204 115.700 -0.035 0.000 2.370 270 S HA -0.232 4.234 4.470 -0.008 0.000 0.226 270 S C 1.746 176.278 174.600 -0.113 0.000 1.033 270 S CA 1.518 59.658 58.200 -0.101 0.000 1.011 270 S CB -0.740 62.478 63.200 0.031 0.000 0.852 270 S HN 0.466 nan 8.310 nan 0.000 0.457 271 Y N 1.795 122.035 120.300 -0.101 0.000 2.145 271 Y HA -0.082 4.463 4.550 -0.008 0.000 0.286 271 Y C 2.179 177.939 175.900 -0.234 0.000 1.145 271 Y CA 0.971 59.069 58.100 -0.003 0.000 1.148 271 Y CB -0.639 38.041 38.460 0.367 0.000 0.981 271 Y HN 0.157 nan 8.280 nan 0.000 0.507 272 L N -1.048 120.018 121.223 -0.262 0.000 2.042 272 L HA -0.263 4.072 4.340 -0.008 0.000 0.210 272 L C 2.654 179.208 176.870 -0.527 0.000 1.076 272 L CA 1.184 55.714 54.840 -0.517 0.000 0.749 272 L CB -0.925 40.759 42.059 -0.626 0.000 0.893 272 L HN 0.220 nan 8.230 nan 0.000 0.432 273 A N -0.446 121.954 122.820 -0.700 0.000 1.902 273 A HA -0.128 4.188 4.320 -0.008 0.000 0.217 273 A C 2.326 179.748 177.584 -0.271 0.000 1.181 273 A CA 1.723 53.422 52.037 -0.565 0.000 0.623 273 A CB -0.719 17.859 19.000 -0.703 0.000 0.818 273 A HN 0.199 nan 8.150 nan 0.000 0.443 274 V N 0.016 119.807 119.914 -0.205 0.000 2.453 274 V HA -0.205 3.911 4.120 -0.008 0.000 0.247 274 V C 2.387 178.444 176.094 -0.062 0.000 1.048 274 V CA 1.732 63.976 62.300 -0.093 0.000 1.049 274 V CB -0.609 31.159 31.823 -0.092 0.000 0.672 274 V HN 0.556 nan 8.190 nan 0.000 0.457 275 I N 0.197 120.708 120.570 -0.097 0.000 2.179 275 I HA -0.247 3.918 4.170 -0.008 0.000 0.242 275 I C 2.634 178.727 176.117 -0.040 0.000 1.088 275 I CA 1.834 63.095 61.300 -0.065 0.000 1.357 275 I CB -0.260 37.666 38.000 -0.122 0.000 1.051 275 I HN 0.346 nan 8.210 nan 0.000 0.409 276 E N 1.313 121.454 120.200 -0.097 0.000 2.047 276 E HA -0.140 4.205 4.350 -0.008 0.000 0.191 276 E C 2.156 178.819 176.600 0.105 0.000 0.987 276 E CA 1.625 58.009 56.400 -0.027 0.000 0.799 276 E CB -0.577 29.023 29.700 -0.166 0.000 0.752 276 E HN 0.372 nan 8.360 nan 0.000 0.449 277 G N 0.159 108.950 108.800 -0.014 0.000 2.432 277 G HA2 -0.212 3.743 3.960 -0.008 0.000 0.219 277 G HA3 -0.212 3.743 3.960 -0.008 0.000 0.219 277 G C 1.666 176.756 174.900 0.316 0.000 1.135 277 G CA 0.909 46.089 45.100 0.132 0.000 0.767 277 G HN 0.435 nan 8.290 nan 0.000 0.550 278 A N 0.868 123.803 122.820 0.190 0.000 2.019 278 A HA -0.002 4.313 4.320 -0.008 0.000 0.219 278 A C 2.253 179.947 177.584 0.183 0.000 1.164 278 A CA 1.793 53.934 52.037 0.174 0.000 0.644 278 A CB -0.308 18.749 19.000 0.095 0.000 0.805 278 A HN 0.402 nan 8.150 nan 0.000 0.449 279 K N -1.668 118.853 120.400 0.201 0.000 2.209 279 K HA -0.128 4.188 4.320 -0.008 0.000 0.204 279 K C 1.636 178.327 176.600 0.151 0.000 1.048 279 K CA 1.546 57.925 56.287 0.154 0.000 0.940 279 K CB -0.268 32.329 32.500 0.161 0.000 0.729 279 K HN 0.606 nan 8.250 nan 0.000 0.451 280 F N 0.989 121.005 119.950 0.110 0.000 2.219 280 F HA -0.050 4.472 4.527 -0.008 0.000 0.294 280 F C 1.705 177.551 175.800 0.077 0.000 1.086 280 F CA 0.700 58.715 58.000 0.025 0.000 1.330 280 F CB 0.051 39.051 39.000 0.000 0.000 1.047 280 F HN -0.203 nan 8.300 nan 0.000 0.495 281 I N 0.338 121.078 120.570 0.284 0.000 2.286 281 I HA -0.235 3.930 4.170 -0.008 0.000 0.248 281 I C 1.759 177.875 176.117 -0.002 0.000 1.115 281 I CA 1.298 62.696 61.300 0.163 0.000 1.392 281 I CB -0.795 37.342 38.000 0.228 0.000 1.065 281 I HN 0.127 nan 8.210 nan 0.000 0.418 282 M N 0.509 120.114 119.600 0.008 0.000 2.752 282 M HA 0.311 4.786 4.480 -0.008 0.000 0.216 282 M C 0.747 177.001 176.300 -0.077 0.000 1.261 282 M CA -0.178 55.110 55.300 -0.021 0.000 1.020 282 M CB -1.250 31.355 32.600 0.009 0.000 1.686 282 M HN 0.314 nan 8.290 nan 0.000 0.447 283 G N -0.325 108.377 108.800 -0.163 0.000 2.660 283 G HA2 -0.180 3.776 3.960 -0.008 0.000 0.215 283 G HA3 -0.180 3.776 3.960 -0.008 0.000 0.215 283 G C -0.328 174.435 174.900 -0.228 0.000 1.345 283 G CA -0.342 44.636 45.100 -0.204 0.000 0.877 283 G HN 0.482 nan 8.290 nan 0.000 0.549 284 D N -1.387 118.900 120.400 -0.189 0.000 2.828 284 D HA -0.139 4.496 4.640 -0.008 0.000 0.241 284 D C 1.137 177.303 176.300 -0.223 0.000 1.142 284 D CA 1.420 55.325 54.000 -0.158 0.000 0.755 284 D CB -1.209 39.532 40.800 -0.098 0.000 1.014 284 D HN 0.964 nan 8.370 nan 0.000 0.420 285 S N -0.464 115.061 115.700 -0.293 0.000 2.720 285 S HA -0.035 4.431 4.470 -0.008 0.000 0.222 285 S C 1.905 176.463 174.600 -0.070 0.000 0.958 285 S CA 0.595 58.623 58.200 -0.286 0.000 0.943 285 S CB 0.157 63.165 63.200 -0.320 0.000 0.779 285 S HN 0.591 nan 8.310 nan 0.000 0.526 286 S N 1.107 116.730 115.700 -0.128 0.000 2.470 286 S HA -0.053 4.412 4.470 -0.008 0.000 0.225 286 S C 2.001 176.454 174.600 -0.244 0.000 1.006 286 S CA 0.648 58.765 58.200 -0.138 0.000 0.934 286 S CB -0.697 62.439 63.200 -0.107 0.000 0.778 286 S HN 0.488 nan 8.310 nan 0.000 0.517 287 V N 0.137 119.852 119.914 -0.332 0.000 2.594 287 V HA -0.177 3.938 4.120 -0.008 0.000 0.253 287 V C 2.635 177.941 176.094 -1.313 0.000 1.069 287 V CA 1.946 63.862 62.300 -0.640 0.000 1.082 287 V CB -1.499 30.018 31.823 -0.510 0.000 0.680 287 V HN 0.574 nan 8.190 nan 0.000 0.469 288 Q N 0.962 120.115 119.800 -1.077 0.000 2.135 288 Q HA -0.278 4.057 4.340 -0.008 0.000 0.204 288 Q C 1.839 177.526 176.000 -0.521 0.000 0.981 288 Q CA 2.534 57.687 55.803 -1.084 0.000 0.856 288 Q CB -0.215 28.160 28.738 -0.605 0.000 0.902 288 Q HN 0.774 nan 8.270 nan 0.000 0.425 289 D N -0.305 119.897 120.400 -0.330 0.000 2.224 289 D HA -0.115 4.520 4.640 -0.008 0.000 0.205 289 D C 1.745 177.965 176.300 -0.133 0.000 0.965 289 D CA 0.841 54.749 54.000 -0.155 0.000 0.852 289 D CB 0.094 40.836 40.800 -0.097 0.000 0.947 289 D HN 0.345 nan 8.370 nan 0.000 0.494 290 Q N -0.509 119.147 119.800 -0.241 0.000 2.083 290 Q HA -0.106 4.229 4.340 -0.008 0.000 0.198 290 Q C 1.605 177.609 176.000 0.007 0.000 0.969 290 Q CA 0.852 56.575 55.803 -0.133 0.000 0.838 290 Q CB -0.025 28.609 28.738 -0.172 0.000 0.900 290 Q HN 0.426 nan 8.270 nan 0.000 0.436 291 W N 1.403 122.669 121.300 -0.056 0.000 2.358 291 W HA -0.117 4.539 4.660 -0.007 0.000 0.303 291 W C 2.187 178.696 176.519 -0.018 0.000 1.208 291 W CA 0.872 58.181 57.345 -0.060 0.000 1.274 291 W CB -0.952 28.449 29.460 -0.097 0.000 1.138 291 W HN 0.151 nan 8.180 nan 0.000 0.515 292 K N 1.282 121.803 120.400 0.203 0.000 2.020 292 K HA -0.270 4.046 4.320 -0.008 0.000 0.212 292 K C 1.947 178.637 176.600 0.151 0.000 1.050 292 K CA 2.242 58.631 56.287 0.171 0.000 0.929 292 K CB -0.549 32.012 32.500 0.101 0.000 0.714 292 K HN -0.093 nan 8.250 nan 0.000 0.443 293 E N 0.286 120.549 120.200 0.105 0.000 2.072 293 E HA -0.069 4.276 4.350 -0.008 0.000 0.191 293 E C 1.914 178.568 176.600 0.091 0.000 0.985 293 E CA 1.436 57.907 56.400 0.119 0.000 0.801 293 E CB -0.255 29.495 29.700 0.084 0.000 0.750 293 E HN 0.422 nan 8.360 nan 0.000 0.452 294 L N 0.570 121.796 121.223 0.004 0.000 2.201 294 L HA -0.116 4.219 4.340 -0.008 0.000 0.212 294 L C 2.394 179.016 176.870 -0.413 0.000 1.105 294 L CA 1.240 55.966 54.840 -0.190 0.000 0.775 294 L CB -0.512 41.521 42.059 -0.044 0.000 0.913 294 L HN 0.215 nan 8.230 nan 0.000 0.440 295 S N -1.754 113.866 115.700 -0.133 0.000 2.428 295 S HA -0.186 4.280 4.470 -0.008 0.000 0.230 295 S C 0.733 175.338 174.600 0.009 0.000 1.014 295 S CA 0.377 58.517 58.200 -0.099 0.000 0.957 295 S CB -0.523 62.803 63.200 0.210 0.000 0.784 295 S HN 0.619 nan 8.310 nan 0.000 0.499 296 H N 1.996 121.144 119.070 0.129 0.000 2.770 296 H HA -0.130 4.421 4.556 -0.008 0.000 0.309 296 H C -0.485 174.945 175.328 0.170 0.000 1.206 296 H CA 0.458 56.574 56.048 0.113 0.000 1.147 296 H CB -2.066 27.734 29.762 0.063 0.000 1.422 296 H HN 0.858 nan 8.280 nan 0.000 0.420 297 E N 1.231 121.639 120.200 0.347 0.000 1.855 297 E HA 0.110 4.455 4.350 -0.008 0.000 0.259 297 E C 0.320 176.979 176.600 0.098 0.000 1.229 297 E CA 0.129 56.691 56.400 0.270 0.000 1.042 297 E CB 0.330 30.185 29.700 0.259 0.000 1.079 297 E HN 0.367 nan 8.360 nan 0.000 0.434 298 D N 0.000 120.451 120.400 0.085 0.000 6.856 298 D HA 0.000 4.635 4.640 -0.008 0.000 0.175 298 D CA 0.000 54.015 54.000 0.025 0.000 0.868 298 D CB 0.000 40.776 40.800 -0.040 0.000 0.688 298 D HN 0.000 nan 8.370 nan 0.000 0.683