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 2qbs_1_A DATA FIRST_RESID 2 DATA SEQUENCE EMEKEFEQID KSGSWAAIYQ DIRHEASDFP CRVAKLPKNK NRNRYRDVSP DATA SEQUENCE FDHSRIKLHQ EDNDYINASL IKMEEAQRSY ILTQGPLPNT CGHFWEMVWE DATA SEQUENCE QKSRGVVMLN RVMEKGSLKC AQYWPQKEEK EMIFEDTNLK LTLISEDIKS DATA SEQUENCE YYTVRQLELE NLTTQETREI LHFHYTTWPD FGVPESPASF LNFLFKVRES DATA SEQUENCE GSLSPEHGPV VVHCSAGIGR SGTFCLADTC LLLMDKRKDP SSVDIKKVLL DATA SEQUENCE EMRKFRMGLI QTADQLRFSY LAVIEGAKFI MGDSSVQDQW KELSHED VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.678 176.600 0.129 0.000 1.382 2 E CA 0.000 56.449 56.400 0.082 0.000 0.976 2 E CB 0.000 29.739 29.700 0.065 0.000 0.812 3 M N 2.305 121.990 119.600 0.141 0.000 2.065 3 M HA -0.074 4.406 4.480 0.001 0.000 0.259 3 M C 1.595 178.096 176.300 0.336 0.000 1.069 3 M CA 1.880 57.335 55.300 0.257 0.000 1.110 3 M CB -0.381 32.292 32.600 0.123 0.000 1.328 3 M HN 0.494 nan 8.290 nan 0.000 0.405 4 E N 0.889 121.213 120.200 0.207 0.000 2.153 4 E HA -0.165 4.186 4.350 0.001 0.000 0.194 4 E C 1.924 178.651 176.600 0.212 0.000 0.988 4 E CA 1.379 57.892 56.400 0.189 0.000 0.811 4 E CB 0.104 29.856 29.700 0.087 0.000 0.746 4 E HN 0.613 nan 8.360 nan 0.000 0.466 5 K N 0.215 120.711 120.400 0.160 0.000 2.062 5 K HA -0.142 4.179 4.320 0.001 0.000 0.205 5 K C 2.204 178.877 176.600 0.120 0.000 1.051 5 K CA 1.242 57.601 56.287 0.121 0.000 0.941 5 K CB -0.070 32.477 32.500 0.079 0.000 0.719 5 K HN 0.147 nan 8.250 nan 0.000 0.440 6 E N 0.693 120.982 120.200 0.148 0.000 2.077 6 E HA -0.214 4.137 4.350 0.001 0.000 0.193 6 E C 1.845 178.460 176.600 0.025 0.000 0.989 6 E CA 0.924 57.374 56.400 0.084 0.000 0.800 6 E CB -0.112 29.682 29.700 0.157 0.000 0.746 6 E HN 0.228 nan 8.360 nan 0.000 0.452 7 F N 1.990 121.968 119.950 0.046 0.000 2.095 7 F HA -0.178 4.349 4.527 0.001 0.000 0.298 7 F C 1.960 177.787 175.800 0.046 0.000 1.104 7 F CA 2.035 60.067 58.000 0.053 0.000 1.232 7 F CB -0.043 39.088 39.000 0.218 0.000 0.987 7 F HN 0.048 nan 8.300 nan 0.000 0.475 8 E N -0.471 119.900 120.200 0.284 0.000 2.150 8 E HA -0.267 4.084 4.350 0.001 0.000 0.193 8 E C 2.155 178.745 176.600 -0.017 0.000 0.985 8 E CA 1.090 57.586 56.400 0.161 0.000 0.814 8 E CB -0.365 29.437 29.700 0.170 0.000 0.752 8 E HN 0.608 nan 8.360 nan 0.000 0.466 9 Q N 0.880 120.644 119.800 -0.060 0.000 2.016 9 Q HA -0.160 4.180 4.340 0.001 0.000 0.200 9 Q C 2.193 178.051 176.000 -0.237 0.000 0.978 9 Q CA 1.210 56.942 55.803 -0.118 0.000 0.833 9 Q CB 0.006 28.682 28.738 -0.104 0.000 0.895 9 Q HN 0.271 nan 8.270 nan 0.000 0.427 10 I N 0.694 121.012 120.570 -0.420 0.000 2.493 10 I HA -0.202 3.969 4.170 0.001 0.000 0.254 10 I C 1.673 177.413 176.117 -0.627 0.000 1.160 10 I CA 0.926 61.806 61.300 -0.701 0.000 1.445 10 I CB -0.097 37.092 38.000 -1.352 0.000 1.086 10 I HN 0.219 nan 8.210 nan 0.000 0.433 11 D N 0.752 120.903 120.400 -0.414 0.000 2.162 11 D HA -0.156 4.485 4.640 0.001 0.000 0.203 11 D C 2.153 178.401 176.300 -0.086 0.000 0.967 11 D CA 0.945 54.857 54.000 -0.146 0.000 0.840 11 D CB 0.110 40.839 40.800 -0.119 0.000 0.972 11 D HN 0.089 nan 8.370 nan 0.000 0.482 12 K N 0.016 120.360 120.400 -0.094 0.000 2.026 12 K HA -0.100 4.220 4.320 0.001 0.000 0.208 12 K C 1.569 178.127 176.600 -0.071 0.000 1.048 12 K CA 1.622 57.874 56.287 -0.057 0.000 0.929 12 K CB -0.068 32.404 32.500 -0.047 0.000 0.713 12 K HN 0.136 nan 8.250 nan 0.000 0.439 13 S N -0.538 115.093 115.700 -0.116 0.000 2.671 13 S HA 0.142 4.612 4.470 0.001 0.000 0.220 13 S C 0.886 175.419 174.600 -0.112 0.000 0.951 13 S CA 0.124 58.259 58.200 -0.108 0.000 0.932 13 S CB 0.146 63.269 63.200 -0.129 0.000 0.777 13 S HN 0.477 nan 8.310 nan 0.000 0.508 14 G N 2.186 110.923 108.800 -0.105 0.000 2.424 14 G HA2 -0.264 3.696 3.960 0.001 0.000 0.294 14 G HA3 -0.264 3.696 3.960 0.001 0.000 0.294 14 G C 0.309 175.162 174.900 -0.079 0.000 0.939 14 G CA 0.495 45.562 45.100 -0.055 0.000 1.143 14 G HN 1.275 nan 8.290 nan 0.000 0.507 15 S N -2.168 113.406 115.700 -0.210 0.000 2.581 15 S HA 0.268 4.739 4.470 0.001 0.000 0.245 15 S C 1.123 175.590 174.600 -0.221 0.000 1.115 15 S CA -0.124 57.964 58.200 -0.186 0.000 1.093 15 S CB -0.095 62.983 63.200 -0.205 0.000 0.853 15 S HN 0.506 nan 8.310 nan 0.000 0.479 16 W N 1.563 122.809 121.300 -0.089 0.000 2.402 16 W HA 0.066 4.726 4.660 0.001 0.000 0.286 16 W C 2.567 179.100 176.519 0.024 0.000 1.221 16 W CA 0.862 58.164 57.345 -0.072 0.000 1.257 16 W CB -0.201 29.192 29.460 -0.112 0.000 1.120 16 W HN 0.575 nan 8.180 nan 0.000 0.551 17 A N 0.410 123.364 122.820 0.223 0.000 1.877 17 A HA -0.114 4.207 4.320 0.001 0.000 0.216 17 A C 2.063 179.745 177.584 0.163 0.000 1.186 17 A CA 2.390 54.548 52.037 0.201 0.000 0.620 17 A CB -1.277 17.800 19.000 0.127 0.000 0.822 17 A HN 0.191 nan 8.150 nan 0.000 0.443 18 A N -0.226 122.635 122.820 0.069 0.000 1.898 18 A HA -0.005 4.316 4.320 0.001 0.000 0.216 18 A C 2.032 179.626 177.584 0.017 0.000 1.181 18 A CA 1.478 53.527 52.037 0.019 0.000 0.620 18 A CB -0.452 18.529 19.000 -0.031 0.000 0.819 18 A HN 0.405 nan 8.150 nan 0.000 0.442 19 I N -1.404 119.172 120.570 0.011 0.000 2.179 19 I HA -0.228 3.943 4.170 0.001 0.000 0.242 19 I C 2.438 178.638 176.117 0.138 0.000 1.088 19 I CA 1.701 63.012 61.300 0.018 0.000 1.357 19 I CB -1.489 36.455 38.000 -0.092 0.000 1.051 19 I HN 0.564 nan 8.210 nan 0.000 0.409 20 Y N 2.104 122.481 120.300 0.128 0.000 2.181 20 Y HA -0.304 4.247 4.550 0.001 0.000 0.288 20 Y C 2.751 178.716 175.900 0.109 0.000 1.146 20 Y CA 2.166 60.356 58.100 0.151 0.000 1.164 20 Y CB -0.491 38.072 38.460 0.171 0.000 0.982 20 Y HN 0.188 nan 8.280 nan 0.000 0.515 21 Q N 0.703 120.475 119.800 -0.047 0.000 2.170 21 Q HA -0.168 4.173 4.340 0.001 0.000 0.203 21 Q C 1.544 177.490 176.000 -0.089 0.000 0.976 21 Q CA 2.204 57.937 55.803 -0.118 0.000 0.858 21 Q CB -0.517 28.226 28.738 0.008 0.000 0.907 21 Q HN 0.532 nan 8.270 nan 0.000 0.433 22 D N -0.249 120.122 120.400 -0.047 0.000 2.178 22 D HA -0.119 4.522 4.640 0.001 0.000 0.201 22 D C 1.843 178.143 176.300 -0.001 0.000 0.980 22 D CA 1.082 55.067 54.000 -0.025 0.000 0.842 22 D CB -0.056 40.725 40.800 -0.032 0.000 0.948 22 D HN 0.385 nan 8.370 nan 0.000 0.472 23 I N 0.806 121.347 120.570 -0.049 0.000 2.252 23 I HA -0.223 3.948 4.170 0.001 0.000 0.245 23 I C 2.585 178.657 176.117 -0.074 0.000 1.102 23 I CA 0.914 62.192 61.300 -0.037 0.000 1.385 23 I CB -0.073 37.916 38.000 -0.017 0.000 1.064 23 I HN -0.108 nan 8.210 nan 0.000 0.414 24 R N -0.487 119.899 120.500 -0.189 0.000 2.081 24 R HA -0.212 4.129 4.340 0.001 0.000 0.235 24 R C 2.434 178.708 176.300 -0.043 0.000 1.131 24 R CA 1.300 57.316 56.100 -0.140 0.000 0.960 24 R CB -0.616 29.562 30.300 -0.203 0.000 0.856 24 R HN 0.478 nan 8.270 nan 0.000 0.436 25 H N 1.199 120.214 119.070 -0.093 0.000 2.387 25 H HA -0.078 4.479 4.556 0.001 0.000 0.299 25 H C 0.989 176.284 175.328 -0.054 0.000 1.090 25 H CA 1.525 57.535 56.048 -0.062 0.000 1.332 25 H CB 0.356 30.085 29.762 -0.054 0.000 1.386 25 H HN 0.308 nan 8.280 nan 0.000 0.516 26 E N 0.224 120.490 120.200 0.110 0.000 2.447 26 E HA 0.211 4.562 4.350 0.001 0.000 0.195 26 E C 0.755 177.346 176.600 -0.015 0.000 1.028 26 E CA 0.067 56.504 56.400 0.062 0.000 0.876 26 E CB 0.380 30.131 29.700 0.085 0.000 0.885 26 E HN 0.373 nan 8.360 nan 0.000 0.500 27 A N 1.488 124.295 122.820 -0.022 0.000 2.555 27 A HA 0.078 4.399 4.320 0.001 0.000 0.233 27 A C 0.474 178.011 177.584 -0.079 0.000 1.060 27 A CA -0.064 51.965 52.037 -0.013 0.000 0.759 27 A CB 0.300 19.311 19.000 0.017 0.000 0.995 27 A HN 0.065 nan 8.150 nan 0.000 0.506 28 S N 0.354 116.001 115.700 -0.089 0.000 2.584 28 S HA 0.315 4.786 4.470 0.001 0.000 0.270 28 S C -0.149 174.212 174.600 -0.398 0.000 1.346 28 S CA 0.134 58.141 58.200 -0.321 0.000 1.018 28 S CB 0.583 63.607 63.200 -0.294 0.000 0.899 28 S HN 0.762 nan 8.310 nan 0.000 0.542 29 D N 0.276 120.215 120.400 -0.770 0.000 2.686 29 D HA 0.566 5.207 4.640 0.001 0.000 0.249 29 D C -1.518 174.222 176.300 -0.934 0.000 1.260 29 D CA -0.314 53.349 54.000 -0.561 0.000 0.910 29 D CB 0.442 41.066 40.800 -0.295 0.000 1.323 29 D HN 0.196 nan 8.370 nan 0.000 0.561 30 F N 2.780 122.426 119.950 -0.506 0.000 2.620 30 F HA 0.587 5.115 4.527 0.001 0.000 0.320 30 F C -1.831 173.938 175.800 -0.051 0.000 1.069 30 F CA -1.861 55.889 58.000 -0.416 0.000 0.953 30 F CB 1.566 40.129 39.000 -0.728 0.000 1.322 30 F HN 0.111 nan 8.300 nan 0.000 0.479 31 P HA 0.172 nan 4.420 nan 0.000 0.275 31 P C -0.743 176.734 177.300 0.295 0.000 1.228 31 P CA -0.211 63.021 63.100 0.220 0.000 0.786 31 P CB 1.038 32.824 31.700 0.144 0.000 0.927 32 C N 2.897 122.335 119.300 0.230 0.000 2.814 32 C HA 0.286 4.747 4.460 0.001 0.000 0.242 32 C C 2.043 177.090 174.990 0.095 0.000 1.704 32 C CA -0.397 58.736 59.018 0.192 0.000 1.608 32 C CB -1.182 26.663 27.740 0.175 0.000 2.939 32 C HN 0.664 nan 8.230 nan 0.000 0.512 33 R N 0.484 121.034 120.500 0.083 0.000 2.091 33 R HA -0.100 4.240 4.340 0.001 0.000 0.238 33 R C 1.965 178.258 176.300 -0.011 0.000 1.136 33 R CA 1.421 57.541 56.100 0.035 0.000 0.959 33 R CB -0.233 30.092 30.300 0.041 0.000 0.856 33 R HN 0.466 nan 8.270 nan 0.000 0.437 34 V N 1.123 121.037 119.914 -0.001 0.000 2.343 34 V HA -0.240 3.880 4.120 0.001 0.000 0.247 34 V C 2.464 178.390 176.094 -0.280 0.000 1.051 34 V CA 1.972 64.233 62.300 -0.064 0.000 1.036 34 V CB -0.759 31.090 31.823 0.043 0.000 0.654 34 V HN 0.418 nan 8.190 nan 0.000 0.451 35 A N -0.763 121.899 122.820 -0.263 0.000 2.019 35 A HA -0.172 4.149 4.320 0.001 0.000 0.219 35 A C 2.117 179.506 177.584 -0.325 0.000 1.164 35 A CA 1.430 53.163 52.037 -0.506 0.000 0.644 35 A CB -0.295 18.683 19.000 -0.037 0.000 0.805 35 A HN 0.393 nan 8.150 nan 0.000 0.449 36 K N -0.316 119.990 120.400 -0.158 0.000 2.444 36 K HA 0.253 4.574 4.320 0.001 0.000 0.193 36 K C 0.137 176.680 176.600 -0.096 0.000 1.024 36 K CA -0.074 56.157 56.287 -0.093 0.000 1.077 36 K CB -0.293 32.189 32.500 -0.031 0.000 0.833 36 K HN 0.475 nan 8.250 nan 0.000 0.517 37 L N 2.074 123.216 121.223 -0.135 0.000 2.490 37 L HA -0.002 4.339 4.340 0.001 0.000 0.274 37 L C -1.175 175.642 176.870 -0.089 0.000 1.201 37 L CA -1.158 53.624 54.840 -0.097 0.000 0.869 37 L CB 0.143 42.140 42.059 -0.103 0.000 1.123 37 L HN -0.118 nan 8.230 nan 0.000 0.484 38 P HA -0.247 nan 4.420 nan 0.000 0.218 38 P C 1.160 178.439 177.300 -0.035 0.000 1.154 38 P CA 1.575 64.653 63.100 -0.036 0.000 0.872 38 P CB 0.066 31.753 31.700 -0.021 0.000 0.790 39 K N -1.600 118.779 120.400 -0.035 0.000 2.362 39 K HA -0.052 4.268 4.320 0.001 0.000 0.200 39 K C 1.060 177.646 176.600 -0.025 0.000 1.046 39 K CA 1.300 57.575 56.287 -0.020 0.000 0.952 39 K CB -0.549 31.944 32.500 -0.010 0.000 0.753 39 K HN 0.086 nan 8.250 nan 0.000 0.466 40 N N 1.281 119.933 118.700 -0.080 0.000 2.270 40 N HA 0.007 4.747 4.740 0.001 0.000 0.198 40 N C 0.896 176.367 175.510 -0.065 0.000 1.117 40 N CA 0.221 53.208 53.050 -0.106 0.000 0.845 40 N CB 0.603 38.846 38.487 -0.407 0.000 0.980 40 N HN 0.344 nan 8.380 nan 0.000 0.486 41 K N 1.869 122.244 120.400 -0.043 0.000 2.032 41 K HA -0.145 4.175 4.320 0.001 0.000 0.209 41 K C 1.119 177.724 176.600 0.008 0.000 1.048 41 K CA 1.604 57.879 56.287 -0.020 0.000 0.927 41 K CB 0.068 32.560 32.500 -0.014 0.000 0.712 41 K HN 0.158 nan 8.250 nan 0.000 0.441 42 N N 0.325 119.038 118.700 0.022 0.000 2.515 42 N HA -0.087 4.653 4.740 0.001 0.000 0.191 42 N C 0.551 176.097 175.510 0.060 0.000 1.182 42 N CA 0.525 53.594 53.050 0.031 0.000 0.879 42 N CB 0.062 38.567 38.487 0.030 0.000 0.984 42 N HN 0.214 nan 8.380 nan 0.000 0.453 43 R N -0.807 119.754 120.500 0.100 0.000 2.397 43 R HA 0.233 4.573 4.340 0.001 0.000 0.241 43 R C -0.523 175.877 176.300 0.166 0.000 0.914 43 R CA -0.203 56.000 56.100 0.172 0.000 1.071 43 R CB 0.174 30.656 30.300 0.304 0.000 1.116 43 R HN 0.177 nan 8.270 nan 0.000 0.524 44 N N 0.851 119.613 118.700 0.104 0.000 2.372 44 N HA 0.131 4.871 4.740 0.001 0.000 0.291 44 N C 0.160 175.654 175.510 -0.028 0.000 1.024 44 N CA -0.235 52.859 53.050 0.075 0.000 0.873 44 N CB 2.246 40.787 38.487 0.089 0.000 1.206 44 N HN 0.002 nan 8.380 nan 0.000 0.486 45 R N 1.746 122.185 120.500 -0.101 0.000 2.093 45 R HA 0.029 4.370 4.340 0.001 0.000 0.224 45 R C -0.381 175.608 176.300 -0.518 0.000 1.101 45 R CA 1.274 57.169 56.100 -0.342 0.000 0.979 45 R CB 0.228 30.257 30.300 -0.452 0.000 0.877 45 R HN 0.492 nan 8.270 nan 0.000 0.441 46 Y N -0.481 119.832 120.300 0.022 0.000 2.391 46 Y HA 0.320 4.871 4.550 0.002 0.000 0.341 46 Y C 0.738 176.653 175.900 0.025 0.000 0.965 46 Y CA -1.075 57.040 58.100 0.025 0.000 1.067 46 Y CB 1.554 40.028 38.460 0.023 0.000 1.199 46 Y HN -0.163 nan 8.280 nan 0.000 0.450 47 R N 0.780 121.382 120.500 0.169 0.000 2.105 47 R HA -0.157 4.184 4.340 0.001 0.000 0.239 47 R C -0.132 176.227 176.300 0.100 0.000 1.135 47 R CA 2.054 58.216 56.100 0.103 0.000 0.967 47 R CB 0.129 30.477 30.300 0.081 0.000 0.861 47 R HN 0.742 nan 8.270 nan 0.000 0.442 48 D N -0.202 120.269 120.400 0.118 0.000 2.342 48 D HA 0.093 4.734 4.640 0.001 0.000 0.221 48 D C -0.664 175.673 176.300 0.063 0.000 1.101 48 D CA 0.232 54.279 54.000 0.078 0.000 0.837 48 D CB 0.913 41.749 40.800 0.060 0.000 0.938 48 D HN -0.042 nan 8.370 nan 0.000 0.508 49 V N 0.885 120.854 119.914 0.092 0.000 2.357 49 V HA 0.348 4.469 4.120 0.001 0.000 0.281 49 V C -0.232 175.895 176.094 0.055 0.000 1.015 49 V CA -0.464 61.868 62.300 0.053 0.000 0.827 49 V CB 1.617 33.480 31.823 0.067 0.000 1.018 49 V HN -0.115 nan 8.190 nan 0.000 0.432 50 S N 6.181 121.880 115.700 -0.000 0.000 2.570 50 S HA 0.712 5.183 4.470 0.001 0.000 0.286 50 S C -2.913 171.629 174.600 -0.097 0.000 1.099 50 S CA -1.193 57.017 58.200 0.017 0.000 0.913 50 S CB 2.895 66.125 63.200 0.051 0.000 1.085 50 S HN 0.572 nan 8.310 nan 0.000 0.480 51 P HA 0.407 nan 4.420 nan 0.000 0.284 51 P C -1.048 176.224 177.300 -0.047 0.000 1.253 51 P CA -0.495 62.530 63.100 -0.125 0.000 0.800 51 P CB 0.307 31.992 31.700 -0.026 0.000 0.961 52 F N 1.276 121.245 119.950 0.031 0.000 2.506 52 F HA 0.035 4.563 4.527 0.001 0.000 0.351 52 F C 1.940 177.721 175.800 -0.031 0.000 1.136 52 F CA 0.258 58.273 58.000 0.025 0.000 1.298 52 F CB -0.368 38.622 39.000 -0.016 0.000 1.145 52 F HN 0.306 nan 8.300 nan 0.000 0.593 53 D N 0.271 120.817 120.400 0.242 0.000 2.144 53 D HA -0.219 4.421 4.640 0.001 0.000 0.199 53 D C 2.015 178.373 176.300 0.096 0.000 0.984 53 D CA 2.075 56.163 54.000 0.148 0.000 0.834 53 D CB -0.450 40.435 40.800 0.141 0.000 0.955 53 D HN 0.792 nan 8.370 nan 0.000 0.465 54 H N 0.224 119.333 119.070 0.065 0.000 2.491 54 H HA 0.028 4.585 4.556 0.001 0.000 0.290 54 H C 1.446 176.804 175.328 0.051 0.000 1.050 54 H CA 1.773 57.813 56.048 -0.014 0.000 1.309 54 H CB -0.140 29.502 29.762 -0.200 0.000 1.392 54 H HN 0.052 nan 8.280 nan 0.000 0.554 55 S N 0.123 115.576 115.700 -0.411 0.000 2.629 55 S HA 0.149 4.619 4.470 0.001 0.000 0.236 55 S C 0.716 175.300 174.600 -0.027 0.000 1.010 55 S CA -0.756 57.360 58.200 -0.141 0.000 0.981 55 S CB -0.002 63.120 63.200 -0.130 0.000 0.919 55 S HN 0.627 nan 8.310 nan 0.000 0.514 56 R N 1.293 121.781 120.500 -0.020 0.000 2.643 56 R HA 0.336 4.677 4.340 0.001 0.000 0.270 56 R C -0.331 175.959 176.300 -0.016 0.000 1.061 56 R CA -0.515 55.579 56.100 -0.009 0.000 1.107 56 R CB 0.169 30.491 30.300 0.037 0.000 0.999 56 R HN 0.123 nan 8.270 nan 0.000 0.460 57 I N 2.619 123.152 120.570 -0.062 0.000 2.371 57 I HA 0.135 4.305 4.170 0.001 0.000 0.290 57 I C 0.332 176.405 176.117 -0.073 0.000 1.028 57 I CA -0.264 60.995 61.300 -0.068 0.000 1.345 57 I CB 1.030 38.961 38.000 -0.115 0.000 1.407 57 I HN 0.641 nan 8.210 nan 0.000 0.501 58 K N 6.826 127.218 120.400 -0.013 0.000 2.213 58 K HA 0.519 4.839 4.320 0.001 0.000 0.270 58 K C -0.560 176.057 176.600 0.029 0.000 1.002 58 K CA -0.689 55.609 56.287 0.017 0.000 0.868 58 K CB 1.695 34.239 32.500 0.073 0.000 1.093 58 K HN 0.415 nan 8.250 nan 0.000 0.454 59 L N 3.222 124.433 121.223 -0.021 0.000 2.426 59 L HA 0.121 4.461 4.340 0.001 0.000 0.271 59 L C 0.594 177.538 176.870 0.124 0.000 1.169 59 L CA -0.259 54.560 54.840 -0.036 0.000 0.836 59 L CB 0.209 42.214 42.059 -0.090 0.000 1.112 59 L HN 0.587 nan 8.230 nan 0.000 0.465 60 H N 3.010 122.084 119.070 0.007 0.000 2.970 60 H HA 0.118 4.674 4.556 0.001 0.000 0.226 60 H C -0.426 174.915 175.328 0.023 0.000 1.909 60 H CA -0.460 55.602 56.048 0.022 0.000 1.388 60 H CB -0.062 29.727 29.762 0.044 0.000 1.773 60 H HN 0.502 nan 8.280 nan 0.000 0.559 61 Q N -0.215 119.658 119.800 0.121 0.000 2.377 61 Q HA 0.258 4.599 4.340 0.001 0.000 0.279 61 Q C -0.285 175.745 176.000 0.049 0.000 1.049 61 Q CA -0.926 54.921 55.803 0.073 0.000 0.825 61 Q CB 1.675 30.447 28.738 0.056 0.000 1.401 61 Q HN 0.285 nan 8.270 nan 0.000 0.404 62 E N 1.091 121.315 120.200 0.040 0.000 2.112 62 E HA -0.163 4.188 4.350 0.001 0.000 0.190 62 E C 0.497 177.114 176.600 0.028 0.000 0.979 62 E CA 1.234 57.652 56.400 0.030 0.000 0.814 62 E CB 0.146 29.862 29.700 0.026 0.000 0.762 62 E HN 0.769 nan 8.360 nan 0.000 0.460 63 D N 1.079 121.497 120.400 0.030 0.000 2.137 63 D HA -0.163 4.478 4.640 0.001 0.000 0.193 63 D C 0.394 176.709 176.300 0.025 0.000 0.993 63 D CA 1.193 55.211 54.000 0.029 0.000 0.846 63 D CB 0.173 40.995 40.800 0.038 0.000 0.990 63 D HN -0.062 nan 8.370 nan 0.000 0.448 64 N N -0.849 117.860 118.700 0.015 0.000 2.572 64 N HA 0.079 4.819 4.740 0.001 0.000 0.287 64 N C -1.444 174.053 175.510 -0.021 0.000 1.136 64 N CA -0.387 52.668 53.050 0.009 0.000 0.900 64 N CB 1.429 39.922 38.487 0.010 0.000 1.484 64 N HN 0.077 nan 8.380 nan 0.000 0.526 65 D N 1.803 122.210 120.400 0.012 0.000 2.328 65 D HA -0.038 4.603 4.640 0.001 0.000 0.226 65 D C 0.004 176.294 176.300 -0.015 0.000 1.066 65 D CA 0.035 54.034 54.000 -0.002 0.000 0.861 65 D CB -0.486 40.337 40.800 0.037 0.000 0.912 65 D HN 0.428 nan 8.370 nan 0.000 0.521 66 Y N 0.894 121.129 120.300 -0.108 0.000 2.316 66 Y HA 0.447 4.998 4.550 0.001 0.000 0.331 66 Y C -0.573 175.247 175.900 -0.134 0.000 1.083 66 Y CA -0.875 57.170 58.100 -0.091 0.000 1.206 66 Y CB 0.501 38.927 38.460 -0.056 0.000 1.195 66 Y HN 0.007 nan 8.280 nan 0.000 0.497 67 I N 6.056 126.029 120.570 -0.996 0.000 2.769 67 I HA 0.290 4.460 4.170 0.001 0.000 0.298 67 I C -1.159 174.325 176.117 -1.056 0.000 1.128 67 I CA -0.987 59.797 61.300 -0.860 0.000 1.031 67 I CB 1.737 39.504 38.000 -0.388 0.000 1.235 67 I HN 0.651 nan 8.210 nan 0.000 0.423 68 N N 6.030 124.376 118.700 -0.590 0.000 2.605 68 N HA 0.463 5.204 4.740 0.001 0.000 0.258 68 N C -1.221 174.180 175.510 -0.182 0.000 1.156 68 N CA 0.223 53.113 53.050 -0.267 0.000 1.008 68 N CB 0.221 38.699 38.487 -0.016 0.000 1.354 68 N HN 0.664 nan 8.380 nan 0.000 0.509 69 A N 1.486 124.187 122.820 -0.198 0.000 2.574 69 A HA 0.676 4.996 4.320 0.001 0.000 0.297 69 A C -0.999 176.527 177.584 -0.097 0.000 1.062 69 A CA -0.629 51.330 52.037 -0.130 0.000 0.686 69 A CB 1.252 20.159 19.000 -0.156 0.000 1.285 69 A HN 0.345 nan 8.150 nan 0.000 0.403 70 S N 0.276 115.944 115.700 -0.054 0.000 2.536 70 S HA 0.613 5.084 4.470 0.001 0.000 0.287 70 S C -1.082 173.527 174.600 0.014 0.000 1.101 70 S CA -0.496 57.695 58.200 -0.016 0.000 0.950 70 S CB 1.578 64.777 63.200 -0.002 0.000 1.056 70 S HN 1.085 nan 8.310 nan 0.000 0.481 71 L N 3.994 125.235 121.223 0.031 0.000 2.261 71 L HA 0.491 4.832 4.340 0.001 0.000 0.289 71 L C -1.074 175.789 176.870 -0.012 0.000 1.059 71 L CA -0.233 54.614 54.840 0.011 0.000 0.816 71 L CB 0.016 42.076 42.059 0.001 0.000 1.191 71 L HN 0.506 nan 8.230 nan 0.000 0.431 72 I N 5.313 125.863 120.570 -0.032 0.000 2.281 72 I HA 0.213 4.384 4.170 0.001 0.000 0.293 72 I C 0.242 176.144 176.117 -0.359 0.000 1.085 72 I CA -0.164 61.030 61.300 -0.177 0.000 1.257 72 I CB 0.331 38.380 38.000 0.082 0.000 1.430 72 I HN 0.641 nan 8.210 nan 0.000 0.489 73 K N 7.453 127.330 120.400 -0.871 0.000 2.299 73 K HA 0.356 4.677 4.320 0.001 0.000 0.268 73 K C -0.457 175.850 176.600 -0.487 0.000 1.075 73 K CA -0.556 55.408 56.287 -0.538 0.000 0.936 73 K CB 0.614 32.898 32.500 -0.360 0.000 1.228 73 K HN 0.320 nan 8.250 nan 0.000 0.454 74 M N 4.018 123.493 119.600 -0.208 0.000 2.319 74 M HA 0.049 4.530 4.480 0.001 0.000 0.343 74 M C 0.970 177.253 176.300 -0.028 0.000 1.364 74 M CA 0.209 55.476 55.300 -0.056 0.000 1.292 74 M CB 0.327 32.956 32.600 0.049 0.000 1.432 74 M HN 0.747 nan 8.290 nan 0.000 0.448 75 E N 2.832 123.036 120.200 0.007 0.000 2.033 75 E HA -0.259 4.092 4.350 0.001 0.000 0.199 75 E C 1.517 178.129 176.600 0.019 0.000 1.011 75 E CA 2.092 58.504 56.400 0.019 0.000 0.815 75 E CB 0.192 29.927 29.700 0.058 0.000 0.755 75 E HN 0.771 nan 8.360 nan 0.000 0.451 76 E N -0.300 119.923 120.200 0.038 0.000 2.077 76 E HA -0.196 4.155 4.350 0.001 0.000 0.193 76 E C 1.872 178.483 176.600 0.019 0.000 0.989 76 E CA 1.088 57.507 56.400 0.031 0.000 0.800 76 E CB -0.185 29.541 29.700 0.043 0.000 0.746 76 E HN 0.343 nan 8.360 nan 0.000 0.452 77 A N 0.219 123.052 122.820 0.022 0.000 2.066 77 A HA -0.110 4.211 4.320 0.001 0.000 0.218 77 A C 0.889 178.463 177.584 -0.017 0.000 1.157 77 A CA 1.051 53.095 52.037 0.013 0.000 0.670 77 A CB -0.151 18.870 19.000 0.036 0.000 0.804 77 A HN 0.445 nan 8.150 nan 0.000 0.453 78 Q N -1.875 117.908 119.800 -0.029 0.000 2.478 78 Q HA -0.197 4.144 4.340 0.001 0.000 0.286 78 Q C -0.070 175.873 176.000 -0.094 0.000 1.299 78 Q CA 1.063 56.834 55.803 -0.053 0.000 0.826 78 Q CB -1.431 27.282 28.738 -0.041 0.000 1.199 78 Q HN 0.781 nan 8.270 nan 0.000 0.451 79 R N -0.072 120.349 120.500 -0.131 0.000 2.604 79 R HA 0.602 4.943 4.340 0.001 0.000 0.281 79 R C -1.342 174.749 176.300 -0.348 0.000 1.020 79 R CA -0.318 55.631 56.100 -0.253 0.000 0.899 79 R CB 1.873 31.998 30.300 -0.291 0.000 1.205 79 R HN 0.048 nan 8.270 nan 0.000 0.450 80 S N 2.145 117.597 115.700 -0.413 0.000 2.568 80 S HA 0.652 5.123 4.470 0.001 0.000 0.302 80 S C -1.626 172.685 174.600 -0.482 0.000 1.082 80 S CA -0.468 57.525 58.200 -0.345 0.000 1.009 80 S CB 1.054 64.139 63.200 -0.192 0.000 1.069 80 S HN 0.442 nan 8.310 nan 0.000 0.500 81 Y N 0.122 120.390 120.300 -0.053 0.000 2.553 81 Y HA 0.590 5.141 4.550 0.001 0.000 0.347 81 Y C -0.390 175.491 175.900 -0.030 0.000 1.019 81 Y CA -0.956 57.137 58.100 -0.011 0.000 1.032 81 Y CB 1.070 39.552 38.460 0.038 0.000 1.284 81 Y HN 0.426 nan 8.280 nan 0.000 0.466 82 I N 3.627 124.282 120.570 0.141 0.000 2.355 82 I HA 0.284 4.455 4.170 0.001 0.000 0.288 82 I C -1.332 174.819 176.117 0.057 0.000 0.999 82 I CA -0.638 60.691 61.300 0.048 0.000 1.163 82 I CB 1.067 39.048 38.000 -0.032 0.000 1.316 82 I HN 0.295 nan 8.210 nan 0.000 0.454 83 L N 6.146 127.395 121.223 0.043 0.000 2.295 83 L HA 0.608 4.948 4.340 0.001 0.000 0.285 83 L C 0.165 177.036 176.870 0.001 0.000 1.035 83 L CA 0.159 55.016 54.840 0.028 0.000 0.806 83 L CB 1.702 43.772 42.059 0.018 0.000 1.214 83 L HN 0.513 nan 8.230 nan 0.000 0.426 84 T N 1.539 116.104 114.554 0.019 0.000 2.841 84 T HA 0.469 4.819 4.350 0.001 0.000 0.296 84 T C -1.031 173.673 174.700 0.008 0.000 1.166 84 T CA -0.692 61.405 62.100 -0.006 0.000 1.007 84 T CB 1.310 70.169 68.868 -0.016 0.000 1.253 84 T HN 0.641 nan 8.240 nan 0.000 0.511 85 Q N 1.035 120.818 119.800 -0.029 0.000 2.443 85 Q HA 0.509 4.850 4.340 0.001 0.000 0.232 85 Q C 0.675 176.571 176.000 -0.174 0.000 1.026 85 Q CA -0.695 55.090 55.803 -0.029 0.000 0.924 85 Q CB -0.043 28.689 28.738 -0.010 0.000 1.256 85 Q HN 0.797 nan 8.270 nan 0.000 0.519 86 G N 2.279 111.000 108.800 -0.132 0.000 2.138 86 G HA2 0.159 4.120 3.960 0.001 0.000 0.256 86 G HA3 0.159 4.120 3.960 0.001 0.000 0.256 86 G C -2.292 172.407 174.900 -0.336 0.000 1.141 86 G CA -0.760 44.160 45.100 -0.301 0.000 0.967 86 G HN 0.456 nan 8.290 nan 0.000 0.435 87 P HA 0.037 nan 4.420 nan 0.000 0.265 87 P C 0.259 177.438 177.300 -0.203 0.000 1.187 87 P CA 0.139 62.984 63.100 -0.426 0.000 0.766 87 P CB 0.649 31.914 31.700 -0.725 0.000 0.820 88 L N 5.674 126.819 121.223 -0.130 0.000 2.431 88 L HA 0.316 4.656 4.340 0.001 0.000 0.260 88 L C -1.195 175.647 176.870 -0.046 0.000 1.098 88 L CA -2.006 52.789 54.840 -0.076 0.000 0.800 88 L CB 0.615 42.640 42.059 -0.057 0.000 1.210 88 L HN 0.272 nan 8.230 nan 0.000 0.465 89 P HA -0.146 nan 4.420 nan 0.000 0.218 89 P C 0.469 177.766 177.300 -0.005 0.000 1.146 89 P CA 1.164 64.262 63.100 -0.003 0.000 0.813 89 P CB 0.021 31.717 31.700 -0.006 0.000 0.778 90 N N -2.121 116.563 118.700 -0.027 0.000 2.236 90 N HA 0.009 4.749 4.740 0.001 0.000 0.196 90 N C 0.617 176.025 175.510 -0.169 0.000 1.114 90 N CA 0.753 53.771 53.050 -0.054 0.000 0.859 90 N CB -0.723 37.757 38.487 -0.013 0.000 0.982 90 N HN 0.139 nan 8.380 nan 0.000 0.493 91 T N -4.040 110.428 114.554 -0.143 0.000 3.132 91 T HA 0.243 4.593 4.350 0.001 0.000 0.274 91 T C 1.351 175.945 174.700 -0.176 0.000 1.011 91 T CA -0.301 61.674 62.100 -0.207 0.000 0.899 91 T CB -0.944 67.948 68.868 0.040 0.000 1.089 91 T HN 0.094 nan 8.240 nan 0.000 0.543 92 C N 1.380 120.604 119.300 -0.126 0.000 2.440 92 C HA 0.216 4.677 4.460 0.001 0.000 0.278 92 C C 3.032 177.871 174.990 -0.252 0.000 1.295 92 C CA 0.787 59.745 59.018 -0.098 0.000 1.738 92 C CB -1.276 26.571 27.740 0.179 0.000 1.987 92 C HN 0.775 nan 8.230 nan 0.000 0.492 93 G N -0.302 108.378 108.800 -0.200 0.000 2.418 93 G HA2 -0.197 3.764 3.960 0.001 0.000 0.217 93 G HA3 -0.197 3.764 3.960 0.001 0.000 0.217 93 G C 1.130 175.995 174.900 -0.058 0.000 1.158 93 G CA 0.835 45.835 45.100 -0.167 0.000 0.771 93 G HN 0.726 nan 8.290 nan 0.000 0.545 94 H N -1.145 117.900 119.070 -0.041 0.000 2.353 94 H HA -0.067 4.490 4.556 0.001 0.000 0.300 94 H C 2.239 177.488 175.328 -0.132 0.000 1.090 94 H CA 1.086 57.094 56.048 -0.066 0.000 1.327 94 H CB -0.166 29.559 29.762 -0.062 0.000 1.383 94 H HN 0.361 nan 8.280 nan 0.000 0.508 95 F N 0.538 120.355 119.950 -0.221 0.000 2.069 95 F HA -0.269 4.259 4.527 0.001 0.000 0.298 95 F C 1.643 177.158 175.800 -0.475 0.000 1.113 95 F CA 1.541 59.266 58.000 -0.459 0.000 1.214 95 F CB -0.480 38.066 39.000 -0.755 0.000 0.978 95 F HN 0.119 nan 8.300 nan 0.000 0.474 96 W N 0.734 121.946 121.300 -0.147 0.000 2.467 96 W HA -0.057 4.603 4.660 0.000 0.000 0.275 96 W C 2.533 178.985 176.519 -0.112 0.000 1.239 96 W CA 1.008 58.251 57.345 -0.169 0.000 1.266 96 W CB -0.438 28.900 29.460 -0.204 0.000 1.112 96 W HN 0.136 nan 8.180 nan 0.000 0.576 97 E N 0.762 121.005 120.200 0.071 0.000 2.077 97 E HA -0.282 4.068 4.350 0.001 0.000 0.193 97 E C 2.131 178.729 176.600 -0.003 0.000 0.989 97 E CA 1.519 57.962 56.400 0.071 0.000 0.800 97 E CB -0.311 29.418 29.700 0.048 0.000 0.746 97 E HN 0.304 nan 8.360 nan 0.000 0.452 98 M N 0.315 119.824 119.600 -0.150 0.000 2.086 98 M HA -0.166 4.315 4.480 0.001 0.000 0.261 98 M C 2.100 178.264 176.300 -0.226 0.000 1.067 98 M CA 1.383 56.538 55.300 -0.241 0.000 1.116 98 M CB 0.010 32.399 32.600 -0.351 0.000 1.348 98 M HN 0.052 nan 8.290 nan 0.000 0.407 99 V N 0.121 119.870 119.914 -0.276 0.000 2.332 99 V HA -0.324 3.797 4.120 0.001 0.000 0.248 99 V C 2.142 178.245 176.094 0.016 0.000 1.055 99 V CA 2.282 64.490 62.300 -0.154 0.000 1.038 99 V CB -1.117 30.679 31.823 -0.045 0.000 0.651 99 V HN 0.766 nan 8.190 nan 0.000 0.450 100 W N 1.258 122.539 121.300 -0.030 0.000 2.353 100 W HA -0.163 4.499 4.660 0.003 0.000 0.319 100 W C 2.414 178.902 176.519 -0.051 0.000 1.207 100 W CA 2.067 59.409 57.345 -0.005 0.000 1.291 100 W CB -0.307 29.166 29.460 0.023 0.000 1.159 100 W HN 0.354 nan 8.180 nan 0.000 0.478 101 E N -0.198 120.054 120.200 0.086 0.000 2.160 101 E HA -0.259 4.092 4.350 0.001 0.000 0.195 101 E C 1.920 178.426 176.600 -0.157 0.000 0.991 101 E CA 1.138 57.481 56.400 -0.094 0.000 0.810 101 E CB -0.263 29.183 29.700 -0.424 0.000 0.742 101 E HN 0.235 nan 8.360 nan 0.000 0.466 102 Q N 0.200 119.904 119.800 -0.160 0.000 2.403 102 Q HA 0.049 4.389 4.340 0.001 0.000 0.203 102 Q C 0.001 175.926 176.000 -0.125 0.000 0.932 102 Q CA 0.256 55.983 55.803 -0.126 0.000 0.945 102 Q CB 0.347 29.007 28.738 -0.130 0.000 1.045 102 Q HN 0.214 nan 8.270 nan 0.000 0.511 103 K N 0.394 120.683 120.400 -0.185 0.000 3.117 103 K HA -0.106 4.214 4.320 0.001 0.000 0.269 103 K C -0.575 175.953 176.600 -0.119 0.000 1.098 103 K CA 0.347 56.513 56.287 -0.202 0.000 0.785 103 K CB -1.894 30.514 32.500 -0.153 0.000 1.242 103 K HN 0.071 nan 8.250 nan 0.000 0.491 104 S N 0.161 115.798 115.700 -0.104 0.000 2.580 104 S HA 0.174 4.645 4.470 0.001 0.000 0.274 104 S C 1.260 175.816 174.600 -0.074 0.000 1.329 104 S CA -0.632 57.529 58.200 -0.066 0.000 1.036 104 S CB 1.810 64.974 63.200 -0.061 0.000 0.919 104 S HN 0.439 nan 8.310 nan 0.000 0.515 105 R N 1.102 121.533 120.500 -0.116 0.000 2.279 105 R HA 0.218 4.559 4.340 0.001 0.000 0.195 105 R C 0.622 176.915 176.300 -0.010 0.000 0.905 105 R CA 0.209 56.198 56.100 -0.186 0.000 1.044 105 R CB 0.184 30.117 30.300 -0.612 0.000 1.056 105 R HN 0.696 nan 8.270 nan 0.000 0.535 106 G N 0.323 109.162 108.800 0.065 0.000 2.524 106 G HA2 0.526 4.487 3.960 0.001 0.000 0.310 106 G HA3 0.526 4.487 3.960 0.001 0.000 0.310 106 G C -1.669 173.362 174.900 0.218 0.000 1.279 106 G CA -0.371 44.861 45.100 0.219 0.000 0.974 106 G HN -0.008 nan 8.290 nan 0.000 0.484 107 V N 1.590 121.682 119.914 0.297 0.000 2.483 107 V HA 0.411 4.532 4.120 0.001 0.000 0.297 107 V C -0.373 175.831 176.094 0.183 0.000 1.027 107 V CA -0.653 61.811 62.300 0.274 0.000 0.855 107 V CB 1.683 33.786 31.823 0.466 0.000 0.995 107 V HN 0.561 nan 8.190 nan 0.000 0.424 108 V N 6.394 126.349 119.914 0.068 0.000 2.347 108 V HA 0.474 4.595 4.120 0.001 0.000 0.280 108 V C -0.020 175.911 176.094 -0.272 0.000 1.021 108 V CA -0.311 61.946 62.300 -0.071 0.000 0.847 108 V CB 1.487 33.145 31.823 -0.275 0.000 0.990 108 V HN 0.896 nan 8.190 nan 0.000 0.444 109 M N 6.137 125.527 119.600 -0.351 0.000 2.072 109 M HA 0.479 4.959 4.480 0.001 0.000 0.331 109 M C -0.419 175.706 176.300 -0.291 0.000 1.004 109 M CA -0.432 54.507 55.300 -0.601 0.000 0.952 109 M CB 1.037 33.261 32.600 -0.627 0.000 1.511 109 M HN 0.573 nan 8.290 nan 0.000 0.422 110 L N 3.883 124.875 121.223 -0.384 0.000 2.667 110 L HA 0.264 4.605 4.340 0.001 0.000 0.232 110 L C -0.033 176.718 176.870 -0.198 0.000 1.138 110 L CA -0.240 54.426 54.840 -0.290 0.000 0.921 110 L CB -0.784 40.935 42.059 -0.567 0.000 1.180 110 L HN 0.729 nan 8.230 nan 0.000 0.487 111 N N -0.976 117.678 118.700 -0.076 0.000 2.577 111 N HA 0.543 5.284 4.740 0.001 0.000 0.285 111 N C -0.592 175.077 175.510 0.266 0.000 1.309 111 N CA -0.990 52.083 53.050 0.038 0.000 0.798 111 N CB 1.261 39.749 38.487 0.002 0.000 1.463 111 N HN -0.118 nan 8.380 nan 0.000 0.518 112 R N -0.157 120.489 120.500 0.244 0.000 2.643 112 R HA 0.400 4.741 4.340 0.001 0.000 0.272 112 R C 0.643 177.099 176.300 0.260 0.000 0.995 112 R CA -0.963 55.331 56.100 0.324 0.000 1.032 112 R CB 1.570 31.998 30.300 0.213 0.000 1.126 112 R HN 0.392 nan 8.270 nan 0.000 0.505 113 V N 1.339 121.421 119.914 0.281 0.000 2.332 113 V HA -0.188 3.932 4.120 0.001 0.000 0.248 113 V C 1.071 177.245 176.094 0.134 0.000 1.055 113 V CA 1.662 64.081 62.300 0.198 0.000 1.038 113 V CB -0.242 31.669 31.823 0.147 0.000 0.651 113 V HN 0.638 nan 8.190 nan 0.000 0.450 114 M N 0.224 119.898 119.600 0.123 0.000 2.243 114 M HA 0.434 4.915 4.480 0.001 0.000 0.324 114 M C -1.199 175.160 176.300 0.099 0.000 1.031 114 M CA -0.134 55.222 55.300 0.094 0.000 0.949 114 M CB 1.566 34.209 32.600 0.071 0.000 1.615 114 M HN 0.192 nan 8.290 nan 0.000 0.430 115 E N 4.154 124.411 120.200 0.095 0.000 2.275 115 E HA 0.312 4.663 4.350 0.001 0.000 0.270 115 E C -1.065 175.591 176.600 0.092 0.000 0.882 115 E CA -0.845 55.613 56.400 0.096 0.000 0.758 115 E CB 1.842 31.602 29.700 0.101 0.000 1.195 115 E HN 0.668 nan 8.360 nan 0.000 0.419 116 K N 1.201 121.651 120.400 0.083 0.000 3.156 116 K HA -0.288 4.032 4.320 0.001 0.000 0.266 116 K C 0.684 177.323 176.600 0.064 0.000 0.966 116 K CA 0.634 56.965 56.287 0.073 0.000 0.719 116 K CB -1.561 30.989 32.500 0.085 0.000 1.333 116 K HN 1.110 nan 8.250 nan 0.000 0.468 117 G N -0.603 108.231 108.800 0.058 0.000 2.189 117 G HA2 -0.395 3.565 3.960 0.001 0.000 0.267 117 G HA3 -0.395 3.565 3.960 0.001 0.000 0.267 117 G C 0.041 174.971 174.900 0.051 0.000 0.975 117 G CA 0.731 45.860 45.100 0.048 0.000 0.644 117 G HN 0.945 nan 8.290 nan 0.000 0.537 118 S N -0.924 114.815 115.700 0.064 0.000 2.600 118 S HA 0.788 5.259 4.470 0.001 0.000 0.300 118 S C -0.228 174.411 174.600 0.065 0.000 1.087 118 S CA -1.081 57.156 58.200 0.063 0.000 0.965 118 S CB 2.153 65.398 63.200 0.074 0.000 1.089 118 S HN 0.603 nan 8.310 nan 0.000 0.496 119 L N 2.618 123.871 121.223 0.049 0.000 2.334 119 L HA 0.354 4.694 4.340 0.001 0.000 0.286 119 L C 1.050 177.946 176.870 0.044 0.000 1.108 119 L CA -0.538 54.329 54.840 0.044 0.000 0.875 119 L CB 0.220 42.294 42.059 0.024 0.000 1.246 119 L HN 0.651 nan 8.230 nan 0.000 0.439 120 K N 0.967 121.412 120.400 0.075 0.000 2.365 120 K HA 0.128 4.448 4.320 0.001 0.000 0.197 120 K C 0.119 176.763 176.600 0.074 0.000 1.042 120 K CA 0.304 56.645 56.287 0.091 0.000 0.987 120 K CB 0.095 32.666 32.500 0.118 0.000 0.779 120 K HN 0.563 nan 8.250 nan 0.000 0.484 121 C N -0.221 119.124 119.300 0.075 0.000 3.247 121 C HA 0.624 5.085 4.460 0.001 0.000 0.375 121 C C -0.850 174.187 174.990 0.079 0.000 1.102 121 C CA -1.137 57.929 59.018 0.080 0.000 1.227 121 C CB 0.879 28.735 27.740 0.193 0.000 1.586 121 C HN 0.443 nan 8.230 nan 0.000 0.544 122 A N 3.163 126.016 122.820 0.055 0.000 2.425 122 A HA 0.482 4.803 4.320 0.001 0.000 0.242 122 A C 0.163 177.800 177.584 0.088 0.000 1.077 122 A CA 0.143 52.212 52.037 0.054 0.000 0.781 122 A CB 0.210 19.232 19.000 0.037 0.000 1.020 122 A HN 1.003 nan 8.150 nan 0.000 0.494 123 Q N 1.202 120.975 119.800 -0.046 0.000 2.641 123 Q HA 0.213 4.554 4.340 0.001 0.000 0.225 123 Q C -0.155 175.755 176.000 -0.150 0.000 1.309 123 Q CA 0.489 56.129 55.803 -0.272 0.000 0.935 123 Q CB -0.637 27.894 28.738 -0.346 0.000 1.557 123 Q HN 0.724 nan 8.270 nan 0.000 0.563 124 Y N 1.090 121.401 120.300 0.018 0.000 2.466 124 Y HA 0.320 4.870 4.550 0.001 0.000 0.272 124 Y C -0.530 175.720 175.900 0.583 0.000 1.169 124 Y CA -1.154 57.113 58.100 0.278 0.000 1.285 124 Y CB -0.265 38.243 38.460 0.080 0.000 1.078 124 Y HN 0.394 nan 8.280 nan 0.000 0.523 125 W N 0.793 122.017 121.300 -0.127 0.000 2.950 125 W HA 0.762 5.423 4.660 0.002 0.000 0.340 125 W C -3.167 173.291 176.519 -0.102 0.000 1.139 125 W CA -3.267 54.031 57.345 -0.079 0.000 1.188 125 W CB 0.905 30.168 29.460 -0.327 0.000 1.426 125 W HN -0.324 nan 8.180 nan 0.000 0.531 126 P HA 0.041 nan 4.420 nan 0.000 0.271 126 P C -0.273 176.954 177.300 -0.121 0.000 1.220 126 P CA 0.430 63.446 63.100 -0.139 0.000 0.768 126 P CB 1.698 33.359 31.700 -0.066 0.000 0.848 127 Q N 1.464 121.145 119.800 -0.199 0.000 2.402 127 Q HA 0.065 4.405 4.340 0.001 0.000 0.206 127 Q C 0.168 176.155 176.000 -0.023 0.000 0.919 127 Q CA 0.814 56.558 55.803 -0.099 0.000 0.923 127 Q CB 0.257 28.896 28.738 -0.165 0.000 1.048 127 Q HN 0.504 nan 8.270 nan 0.000 0.515 128 K N -0.214 120.160 120.400 -0.043 0.000 2.427 128 K HA 0.213 4.534 4.320 0.001 0.000 0.252 128 K C -0.363 176.220 176.600 -0.028 0.000 0.931 128 K CA -0.423 55.847 56.287 -0.028 0.000 0.793 128 K CB 1.878 34.354 32.500 -0.039 0.000 1.211 128 K HN -0.184 nan 8.250 nan 0.000 0.426 129 E N 1.667 121.858 120.200 -0.016 0.000 2.097 129 E HA -0.256 4.095 4.350 0.001 0.000 0.196 129 E C 1.420 178.001 176.600 -0.031 0.000 1.000 129 E CA 1.769 58.158 56.400 -0.019 0.000 0.804 129 E CB 0.157 29.849 29.700 -0.012 0.000 0.740 129 E HN 0.616 nan 8.360 nan 0.000 0.454 130 E N 0.689 120.870 120.200 -0.033 0.000 2.502 130 E HA -0.080 4.271 4.350 0.001 0.000 0.194 130 E C 0.019 176.589 176.600 -0.050 0.000 1.062 130 E CA 0.562 56.940 56.400 -0.037 0.000 0.867 130 E CB 0.105 29.785 29.700 -0.032 0.000 0.888 130 E HN 0.066 nan 8.360 nan 0.000 0.510 131 K N 2.719 123.084 120.400 -0.059 0.000 2.562 131 K HA 0.078 4.399 4.320 0.001 0.000 0.206 131 K C -0.030 176.513 176.600 -0.094 0.000 1.033 131 K CA -0.394 55.847 56.287 -0.078 0.000 1.029 131 K CB 0.956 33.407 32.500 -0.082 0.000 1.393 131 K HN 0.148 nan 8.250 nan 0.000 0.539 132 E N 3.028 123.170 120.200 -0.096 0.000 2.428 132 E HA 0.048 4.398 4.350 0.001 0.000 0.257 132 E C -0.454 176.042 176.600 -0.173 0.000 1.197 132 E CA 0.159 56.489 56.400 -0.118 0.000 0.974 132 E CB 0.808 30.445 29.700 -0.106 0.000 0.976 132 E HN 0.282 nan 8.360 nan 0.000 0.463 133 M N 1.422 120.882 119.600 -0.234 0.000 2.383 133 M HA 0.455 4.936 4.480 0.001 0.000 0.325 133 M C -0.419 175.550 176.300 -0.553 0.000 1.092 133 M CA -0.603 54.449 55.300 -0.413 0.000 0.961 133 M CB 1.720 34.028 32.600 -0.487 0.000 1.672 133 M HN 0.377 nan 8.290 nan 0.000 0.438 134 I N 2.858 123.087 120.570 -0.567 0.000 2.389 134 I HA 0.351 4.522 4.170 0.001 0.000 0.288 134 I C -1.271 174.521 176.117 -0.542 0.000 0.999 134 I CA -0.491 60.546 61.300 -0.439 0.000 1.129 134 I CB 1.345 39.214 38.000 -0.219 0.000 1.288 134 I HN 0.557 nan 8.210 nan 0.000 0.444 135 F N 5.303 125.241 119.950 -0.019 0.000 2.309 135 F HA 0.305 4.832 4.527 0.001 0.000 0.366 135 F C 1.482 177.280 175.800 -0.003 0.000 1.104 135 F CA -0.492 57.514 58.000 0.011 0.000 1.179 135 F CB 0.369 39.409 39.000 0.066 0.000 1.437 135 F HN 0.507 nan 8.300 nan 0.000 0.528 136 E N 1.254 121.503 120.200 0.081 0.000 2.085 136 E HA -0.235 4.116 4.350 0.001 0.000 0.194 136 E C 1.702 178.345 176.600 0.072 0.000 0.994 136 E CA 1.647 58.077 56.400 0.049 0.000 0.801 136 E CB -0.021 29.689 29.700 0.016 0.000 0.743 136 E HN 0.677 nan 8.360 nan 0.000 0.453 137 D N 0.360 120.818 120.400 0.096 0.000 2.144 137 D HA -0.149 4.492 4.640 0.001 0.000 0.199 137 D C 1.815 178.178 176.300 0.105 0.000 0.984 137 D CA 1.893 55.949 54.000 0.093 0.000 0.834 137 D CB -0.547 40.307 40.800 0.090 0.000 0.955 137 D HN 0.243 nan 8.370 nan 0.000 0.465 138 T N -4.112 110.518 114.554 0.128 0.000 3.054 138 T HA 0.119 4.469 4.350 0.001 0.000 0.255 138 T C 0.527 175.261 174.700 0.057 0.000 1.035 138 T CA 0.031 62.193 62.100 0.103 0.000 0.941 138 T CB -0.472 68.466 68.868 0.117 0.000 1.026 138 T HN 0.090 nan 8.240 nan 0.000 0.533 139 N N 0.650 119.389 118.700 0.065 0.000 2.727 139 N HA -0.120 4.621 4.740 0.001 0.000 0.251 139 N C -1.114 174.381 175.510 -0.025 0.000 1.040 139 N CA 0.347 53.404 53.050 0.011 0.000 0.712 139 N CB -1.838 36.636 38.487 -0.023 0.000 0.912 139 N HN 0.685 nan 8.380 nan 0.000 0.545 140 L N -0.485 120.774 121.223 0.061 0.000 2.354 140 L HA 0.543 4.884 4.340 0.001 0.000 0.264 140 L C 0.262 177.187 176.870 0.090 0.000 1.008 140 L CA -0.872 53.990 54.840 0.037 0.000 0.819 140 L CB 2.134 44.253 42.059 0.100 0.000 1.339 140 L HN 0.037 nan 8.230 nan 0.000 0.420 141 K N 1.899 122.293 120.400 -0.009 0.000 2.324 141 K HA 0.701 5.022 4.320 0.001 0.000 0.253 141 K C -1.812 174.749 176.600 -0.064 0.000 0.932 141 K CA -0.699 55.555 56.287 -0.055 0.000 0.799 141 K CB 2.107 34.559 32.500 -0.081 0.000 1.154 141 K HN 0.364 nan 8.250 nan 0.000 0.425 142 L N 2.636 123.796 121.223 -0.105 0.000 2.381 142 L HA 0.501 4.842 4.340 0.001 0.000 0.274 142 L C -1.448 175.346 176.870 -0.126 0.000 0.988 142 L CA 0.118 54.866 54.840 -0.155 0.000 0.824 142 L CB 2.170 44.100 42.059 -0.215 0.000 1.263 142 L HN 0.619 nan 8.230 nan 0.000 0.410 143 T N 5.248 119.743 114.554 -0.098 0.000 2.848 143 T HA 0.452 4.803 4.350 0.001 0.000 0.285 143 T C -0.923 173.754 174.700 -0.039 0.000 0.995 143 T CA -0.392 61.669 62.100 -0.065 0.000 0.970 143 T CB 1.504 70.342 68.868 -0.051 0.000 0.976 143 T HN 0.524 nan 8.240 nan 0.000 0.441 144 L N 4.960 126.172 121.223 -0.018 0.000 2.369 144 L HA 0.305 4.646 4.340 0.001 0.000 0.279 144 L C 0.609 177.479 176.870 0.001 0.000 1.108 144 L CA 0.077 54.924 54.840 0.012 0.000 0.852 144 L CB -0.224 41.858 42.059 0.039 0.000 1.169 144 L HN 0.595 nan 8.230 nan 0.000 0.452 145 I N 2.502 123.072 120.570 -0.000 0.000 2.731 145 I HA 0.154 4.325 4.170 0.001 0.000 0.260 145 I C 0.837 176.955 176.117 0.001 0.000 1.138 145 I CA 1.070 62.369 61.300 -0.002 0.000 1.461 145 I CB -0.982 37.016 38.000 -0.003 0.000 1.128 145 I HN 0.807 nan 8.210 nan 0.000 0.438 146 S N 0.760 116.462 115.700 0.003 0.000 2.627 146 S HA 0.527 4.998 4.470 0.001 0.000 0.268 146 S C -1.194 173.409 174.600 0.005 0.000 1.130 146 S CA -0.912 57.290 58.200 0.004 0.000 0.819 146 S CB 2.142 65.341 63.200 -0.001 0.000 1.100 146 S HN 0.307 nan 8.310 nan 0.000 0.465 147 E N 0.168 120.371 120.200 0.005 0.000 2.335 147 E HA 0.559 4.909 4.350 0.001 0.000 0.280 147 E C -2.184 174.410 176.600 -0.010 0.000 0.918 147 E CA -0.733 55.669 56.400 0.004 0.000 0.765 147 E CB 1.812 31.534 29.700 0.036 0.000 1.218 147 E HN 0.442 nan 8.360 nan 0.000 0.425 148 D N 3.557 123.941 120.400 -0.027 0.000 2.460 148 D HA 0.315 4.956 4.640 0.001 0.000 0.232 148 D C -0.857 175.385 176.300 -0.096 0.000 1.079 148 D CA -0.451 53.521 54.000 -0.047 0.000 0.864 148 D CB 0.706 41.486 40.800 -0.034 0.000 1.048 148 D HN 0.485 nan 8.370 nan 0.000 0.523 149 I N 4.208 124.720 120.570 -0.097 0.000 2.352 149 I HA 0.207 4.377 4.170 0.001 0.000 0.290 149 I C 0.841 176.827 176.117 -0.218 0.000 1.036 149 I CA -0.532 60.684 61.300 -0.141 0.000 1.336 149 I CB 0.685 38.641 38.000 -0.073 0.000 1.407 149 I HN 0.066 nan 8.210 nan 0.000 0.497 150 K N 3.199 123.362 120.400 -0.395 0.000 2.354 150 K HA 0.366 4.686 4.320 0.001 0.000 0.238 150 K C 1.115 177.553 176.600 -0.270 0.000 1.068 150 K CA -0.464 55.557 56.287 -0.443 0.000 0.925 150 K CB 1.222 33.120 32.500 -1.003 0.000 1.286 150 K HN 0.581 nan 8.250 nan 0.000 0.500 151 S N -0.377 115.255 115.700 -0.114 0.000 2.383 151 S HA -0.173 4.298 4.470 0.001 0.000 0.227 151 S C 1.522 176.188 174.600 0.109 0.000 1.026 151 S CA 1.468 59.693 58.200 0.042 0.000 0.981 151 S CB -0.426 62.865 63.200 0.151 0.000 0.818 151 S HN 0.668 nan 8.310 nan 0.000 0.472 152 Y N -0.076 120.179 120.300 -0.075 0.000 2.563 152 Y HA 0.584 5.134 4.550 0.001 0.000 0.250 152 Y C -0.085 175.759 175.900 -0.094 0.000 1.126 152 Y CA -1.981 56.083 58.100 -0.060 0.000 1.231 152 Y CB -0.375 38.061 38.460 -0.040 0.000 1.288 152 Y HN 0.400 nan 8.280 nan 0.000 0.537 153 Y N -1.995 117.976 120.300 -0.547 0.000 2.592 153 Y HA 0.814 5.364 4.550 0.001 0.000 0.334 153 Y C -1.404 174.376 175.900 -0.199 0.000 1.136 153 Y CA -1.735 56.104 58.100 -0.435 0.000 1.042 153 Y CB 1.283 39.417 38.460 -0.544 0.000 1.325 153 Y HN -0.111 nan 8.280 nan 0.000 0.457 154 T N 2.572 117.132 114.554 0.009 0.000 2.861 154 T HA 0.610 4.961 4.350 0.001 0.000 0.287 154 T C -1.417 173.354 174.700 0.118 0.000 1.003 154 T CA -0.720 61.366 62.100 -0.022 0.000 0.977 154 T CB 1.766 70.643 68.868 0.016 0.000 0.996 154 T HN 0.611 nan 8.240 nan 0.000 0.448 155 V N 4.278 124.212 119.914 0.034 0.000 2.384 155 V HA 0.533 4.654 4.120 0.001 0.000 0.287 155 V C 0.003 176.039 176.094 -0.096 0.000 1.020 155 V CA -0.806 61.452 62.300 -0.070 0.000 0.850 155 V CB 1.349 33.145 31.823 -0.045 0.000 0.987 155 V HN 0.702 nan 8.190 nan 0.000 0.436 156 R N 3.386 123.808 120.500 -0.130 0.000 2.637 156 R HA 0.563 4.904 4.340 0.001 0.000 0.291 156 R C -0.722 175.521 176.300 -0.095 0.000 0.963 156 R CA -0.735 55.325 56.100 -0.066 0.000 0.901 156 R CB 2.424 32.711 30.300 -0.022 0.000 1.160 156 R HN 0.722 nan 8.270 nan 0.000 0.457 157 Q N 3.658 123.427 119.800 -0.052 0.000 2.325 157 Q HA 0.408 4.749 4.340 0.001 0.000 0.262 157 Q C -1.311 174.680 176.000 -0.016 0.000 0.968 157 Q CA -0.436 55.343 55.803 -0.041 0.000 0.877 157 Q CB 0.914 29.636 28.738 -0.027 0.000 1.253 157 Q HN 0.502 nan 8.270 nan 0.000 0.448 158 L N 2.569 123.787 121.223 -0.008 0.000 2.333 158 L HA 0.581 4.921 4.340 0.001 0.000 0.269 158 L C -0.526 176.335 176.870 -0.014 0.000 1.010 158 L CA -0.852 53.978 54.840 -0.017 0.000 0.818 158 L CB 2.136 44.175 42.059 -0.033 0.000 1.306 158 L HN 0.655 nan 8.230 nan 0.000 0.430 159 E N 2.146 122.328 120.200 -0.030 0.000 2.155 159 E HA 0.419 4.770 4.350 0.001 0.000 0.264 159 E C -1.689 174.896 176.600 -0.025 0.000 0.886 159 E CA -0.797 55.601 56.400 -0.005 0.000 0.752 159 E CB 1.840 31.541 29.700 0.001 0.000 1.133 159 E HN 0.373 nan 8.360 nan 0.000 0.414 160 L N 4.266 125.510 121.223 0.036 0.000 2.282 160 L HA 0.426 4.767 4.340 0.001 0.000 0.288 160 L C -0.828 176.125 176.870 0.138 0.000 1.033 160 L CA -0.137 54.734 54.840 0.053 0.000 0.807 160 L CB 1.478 43.635 42.059 0.163 0.000 1.209 160 L HN 0.620 nan 8.230 nan 0.000 0.423 161 E N 3.691 123.888 120.200 -0.005 0.000 2.176 161 E HA 0.209 4.560 4.350 0.001 0.000 0.267 161 E C -0.951 175.448 176.600 -0.335 0.000 0.893 161 E CA -0.762 55.581 56.400 -0.095 0.000 0.761 161 E CB 1.076 30.742 29.700 -0.057 0.000 1.133 161 E HN 0.597 nan 8.360 nan 0.000 0.409 162 N N 5.488 123.796 118.700 -0.654 0.000 2.415 162 N HA 0.044 4.785 4.740 0.001 0.000 0.250 162 N C 0.894 176.208 175.510 -0.328 0.000 1.127 162 N CA 0.151 52.756 53.050 -0.741 0.000 0.945 162 N CB 0.462 38.248 38.487 -1.169 0.000 1.196 162 N HN 0.676 nan 8.380 nan 0.000 0.499 163 L N 2.026 123.115 121.223 -0.224 0.000 2.265 163 L HA -0.150 4.191 4.340 0.001 0.000 0.215 163 L C 1.761 178.572 176.870 -0.098 0.000 1.117 163 L CA 0.993 55.757 54.840 -0.126 0.000 0.782 163 L CB -0.315 41.690 42.059 -0.090 0.000 0.914 163 L HN 0.464 nan 8.230 nan 0.000 0.441 164 T N -1.759 112.726 114.554 -0.115 0.000 2.904 164 T HA -0.099 4.252 4.350 0.001 0.000 0.267 164 T C 1.757 176.431 174.700 -0.043 0.000 1.059 164 T CA 1.757 63.816 62.100 -0.068 0.000 1.137 164 T CB -0.089 68.742 68.868 -0.063 0.000 0.879 164 T HN 0.544 nan 8.240 nan 0.000 0.467 165 T N -1.655 112.867 114.554 -0.053 0.000 3.004 165 T HA 0.217 4.568 4.350 0.001 0.000 0.266 165 T C 0.748 175.451 174.700 0.005 0.000 0.986 165 T CA -0.164 61.935 62.100 -0.001 0.000 0.902 165 T CB 0.070 68.967 68.868 0.048 0.000 1.118 165 T HN 0.289 nan 8.240 nan 0.000 0.522 166 Q N 0.363 120.145 119.800 -0.031 0.000 2.460 166 Q HA -0.183 4.158 4.340 0.001 0.000 0.248 166 Q C -0.130 175.890 176.000 0.033 0.000 0.847 166 Q CA 0.945 56.739 55.803 -0.014 0.000 1.214 166 Q CB -1.544 27.194 28.738 -0.001 0.000 1.523 166 Q HN 0.833 nan 8.270 nan 0.000 0.602 167 E N 1.294 121.540 120.200 0.077 0.000 2.354 167 E HA 0.274 4.624 4.350 0.001 0.000 0.269 167 E C -0.005 176.763 176.600 0.281 0.000 1.036 167 E CA 0.596 57.126 56.400 0.218 0.000 0.876 167 E CB 0.787 30.727 29.700 0.399 0.000 1.009 167 E HN 0.219 nan 8.360 nan 0.000 0.416 168 T N 1.814 116.531 114.554 0.272 0.000 2.893 168 T HA 0.677 5.027 4.350 0.001 0.000 0.291 168 T C -0.385 174.461 174.700 0.243 0.000 1.028 168 T CA -1.003 61.250 62.100 0.255 0.000 0.995 168 T CB 1.540 70.482 68.868 0.123 0.000 1.051 168 T HN 0.467 nan 8.240 nan 0.000 0.470 169 R N 0.650 121.296 120.500 0.244 0.000 2.698 169 R HA 0.469 4.810 4.340 0.001 0.000 0.275 169 R C -1.053 175.300 176.300 0.087 0.000 1.001 169 R CA -0.884 55.284 56.100 0.114 0.000 0.896 169 R CB 2.504 32.817 30.300 0.021 0.000 1.218 169 R HN 0.836 nan 8.270 nan 0.000 0.462 170 E N 3.254 123.479 120.200 0.040 0.000 2.200 170 E HA 0.244 4.594 4.350 0.001 0.000 0.283 170 E C -0.675 175.941 176.600 0.026 0.000 1.015 170 E CA -0.491 55.926 56.400 0.029 0.000 0.819 170 E CB 0.784 30.494 29.700 0.016 0.000 1.081 170 E HN 0.274 nan 8.360 nan 0.000 0.397 171 I N 5.703 126.304 120.570 0.050 0.000 2.433 171 I HA 0.281 4.451 4.170 0.001 0.000 0.292 171 I C -0.211 175.944 176.117 0.064 0.000 1.001 171 I CA -0.762 60.596 61.300 0.096 0.000 1.119 171 I CB 1.281 39.414 38.000 0.222 0.000 1.289 171 I HN 0.583 nan 8.210 nan 0.000 0.438 172 L N 5.609 126.856 121.223 0.040 0.000 2.289 172 L HA 0.393 4.733 4.340 0.001 0.000 0.285 172 L C 0.099 176.873 176.870 -0.160 0.000 1.049 172 L CA -0.446 54.315 54.840 -0.133 0.000 0.804 172 L CB 1.063 43.024 42.059 -0.162 0.000 1.195 172 L HN 0.516 nan 8.230 nan 0.000 0.428 173 H N 4.088 122.905 119.070 -0.421 0.000 2.551 173 H HA 0.346 4.903 4.556 0.001 0.000 0.321 173 H C -1.511 173.520 175.328 -0.494 0.000 1.028 173 H CA -0.626 55.244 56.048 -0.297 0.000 1.215 173 H CB 1.052 30.671 29.762 -0.239 0.000 1.414 173 H HN 0.365 nan 8.280 nan 0.000 0.480 174 F N 4.586 124.404 119.950 -0.220 0.000 2.332 174 F HA 0.171 4.699 4.527 0.001 0.000 0.368 174 F C 0.513 176.335 175.800 0.038 0.000 1.110 174 F CA -0.565 57.405 58.000 -0.050 0.000 1.087 174 F CB 0.595 39.499 39.000 -0.161 0.000 1.235 174 F HN 0.547 nan 8.300 nan 0.000 0.470 175 H N 3.861 122.985 119.070 0.090 0.000 2.661 175 H HA 0.191 4.748 4.556 0.001 0.000 0.290 175 H C -1.163 174.249 175.328 0.140 0.000 1.082 175 H CA -0.893 55.148 56.048 -0.012 0.000 1.234 175 H CB 0.519 30.230 29.762 -0.085 0.000 1.387 175 H HN 0.580 nan 8.280 nan 0.000 0.476 176 Y N 4.624 124.943 120.300 0.032 0.000 2.393 176 Y HA 0.026 4.576 4.550 0.001 0.000 0.338 176 Y C 0.959 176.816 175.900 -0.070 0.000 1.029 176 Y CA 0.028 57.961 58.100 -0.278 0.000 1.239 176 Y CB 0.962 38.973 38.460 -0.749 0.000 1.170 176 Y HN 0.709 nan 8.280 nan 0.000 0.515 177 T N -1.600 113.084 114.554 0.217 0.000 3.040 177 T HA 0.061 4.411 4.350 0.001 0.000 0.266 177 T C 0.702 175.531 174.700 0.216 0.000 1.005 177 T CA 0.543 62.668 62.100 0.042 0.000 0.906 177 T CB -0.214 68.543 68.868 -0.186 0.000 1.082 177 T HN 0.595 nan 8.240 nan 0.000 0.531 178 T N -2.182 112.642 114.554 0.450 0.000 3.380 178 T HA 0.270 4.621 4.350 0.001 0.000 0.289 178 T C -0.718 174.203 174.700 0.369 0.000 1.012 178 T CA -0.713 61.609 62.100 0.370 0.000 0.944 178 T CB -0.296 68.770 68.868 0.330 0.000 1.172 178 T HN 0.355 nan 8.240 nan 0.000 0.502 179 W N 3.956 125.280 121.300 0.040 0.000 2.283 179 W HA 0.516 5.177 4.660 0.002 0.000 0.317 179 W C -3.127 173.312 176.519 -0.134 0.000 1.042 179 W CA -3.414 53.794 57.345 -0.229 0.000 1.348 179 W CB 1.087 30.202 29.460 -0.576 0.000 1.216 179 W HN 0.080 nan 8.180 nan 0.000 0.404 180 P HA -0.034 nan 4.420 nan 0.000 0.268 180 P C -0.024 177.339 177.300 0.106 0.000 1.205 180 P CA 0.507 63.704 63.100 0.162 0.000 0.771 180 P CB 0.706 32.479 31.700 0.121 0.000 0.858 181 D N 3.195 123.619 120.400 0.039 0.000 2.455 181 D HA -0.076 4.565 4.640 0.001 0.000 0.241 181 D C 0.195 176.544 176.300 0.081 0.000 1.138 181 D CA -0.137 53.816 54.000 -0.078 0.000 0.877 181 D CB -0.019 40.782 40.800 0.001 0.000 1.187 181 D HN 0.371 nan 8.370 nan 0.000 0.451 182 F N -0.415 119.490 119.950 -0.076 0.000 2.973 182 F HA -0.193 4.335 4.527 0.001 0.000 0.299 182 F C 1.218 177.000 175.800 -0.029 0.000 0.737 182 F CA 1.180 59.144 58.000 -0.060 0.000 1.151 182 F CB -1.518 37.452 39.000 -0.049 0.000 1.440 182 F HN 0.680 nan 8.300 nan 0.000 0.367 183 G N -0.716 108.161 108.800 0.128 0.000 3.075 183 G HA2 0.771 4.731 3.960 0.001 0.000 0.253 183 G HA3 0.771 4.731 3.960 0.001 0.000 0.253 183 G C -0.662 174.330 174.900 0.153 0.000 1.353 183 G CA -0.086 45.084 45.100 0.116 0.000 1.051 183 G HN 0.704 nan 8.290 nan 0.000 0.553 184 V N -3.241 116.615 119.914 -0.095 0.000 3.074 184 V HA 0.780 4.901 4.120 0.001 0.000 0.314 184 V C -2.822 172.695 176.094 -0.962 0.000 1.117 184 V CA -2.454 59.507 62.300 -0.565 0.000 1.014 184 V CB 1.653 33.127 31.823 -0.581 0.000 1.057 184 V HN 0.536 nan 8.190 nan 0.000 0.438 185 P HA 0.224 nan 4.420 nan 0.000 0.271 185 P C 0.644 177.614 177.300 -0.550 0.000 1.233 185 P CA 0.016 62.415 63.100 -1.168 0.000 0.789 185 P CB 0.498 31.471 31.700 -1.212 0.000 0.951 186 E N -0.330 119.707 120.200 -0.272 0.000 2.160 186 E HA -0.095 4.256 4.350 0.001 0.000 0.195 186 E C 0.354 176.913 176.600 -0.069 0.000 0.991 186 E CA 1.206 57.520 56.400 -0.144 0.000 0.810 186 E CB 0.027 29.653 29.700 -0.124 0.000 0.742 186 E HN 0.563 nan 8.360 nan 0.000 0.466 187 S N -2.537 113.153 115.700 -0.017 0.000 2.595 187 S HA 0.202 4.672 4.470 0.001 0.000 0.270 187 S C -2.697 172.004 174.600 0.168 0.000 1.145 187 S CA -1.258 56.989 58.200 0.078 0.000 0.825 187 S CB 1.693 64.878 63.200 -0.025 0.000 1.107 187 S HN -0.312 nan 8.310 nan 0.000 0.461 188 P HA 0.006 nan 4.420 nan 0.000 0.218 188 P C 1.613 178.788 177.300 -0.209 0.000 1.148 188 P CA 2.130 65.115 63.100 -0.192 0.000 0.822 188 P CB -0.169 31.294 31.700 -0.394 0.000 0.784 189 A N 0.162 122.849 122.820 -0.221 0.000 1.858 189 A HA -0.211 4.110 4.320 0.001 0.000 0.216 189 A C 2.410 179.905 177.584 -0.149 0.000 1.190 189 A CA 2.539 54.407 52.037 -0.282 0.000 0.617 189 A CB -1.667 17.297 19.000 -0.061 0.000 0.827 189 A HN 0.335 nan 8.150 nan 0.000 0.443 190 S N -1.094 114.558 115.700 -0.080 0.000 2.382 190 S HA -0.177 4.294 4.470 0.001 0.000 0.228 190 S C 1.849 176.567 174.600 0.196 0.000 1.027 190 S CA 1.474 59.637 58.200 -0.063 0.000 0.991 190 S CB -0.757 62.215 63.200 -0.381 0.000 0.823 190 S HN 0.576 nan 8.310 nan 0.000 0.469 191 F N 2.508 122.501 119.950 0.071 0.000 2.113 191 F HA 0.132 4.659 4.527 0.001 0.000 0.297 191 F C 1.941 177.814 175.800 0.123 0.000 1.103 191 F CA 1.184 59.282 58.000 0.164 0.000 1.248 191 F CB -0.438 38.630 39.000 0.114 0.000 0.999 191 F HN 0.130 nan 8.300 nan 0.000 0.475 192 L N 0.342 121.434 121.223 -0.218 0.000 2.083 192 L HA -0.231 4.110 4.340 0.001 0.000 0.209 192 L C 2.242 178.930 176.870 -0.303 0.000 1.083 192 L CA 1.616 56.150 54.840 -0.511 0.000 0.752 192 L CB -0.957 40.320 42.059 -1.303 0.000 0.899 192 L HN 0.265 nan 8.230 nan 0.000 0.433 193 N N 0.327 118.945 118.700 -0.138 0.000 2.104 193 N HA -0.271 4.469 4.740 0.001 0.000 0.190 193 N C 1.754 177.251 175.510 -0.021 0.000 1.024 193 N CA 1.437 54.516 53.050 0.049 0.000 0.853 193 N CB -0.215 38.379 38.487 0.179 0.000 1.008 193 N HN 0.252 nan 8.380 nan 0.000 0.424 194 F N 0.303 120.118 119.950 -0.225 0.000 2.113 194 F HA -0.021 4.507 4.527 0.001 0.000 0.297 194 F C 1.992 177.643 175.800 -0.250 0.000 1.103 194 F CA 0.807 58.572 58.000 -0.392 0.000 1.248 194 F CB -0.591 38.261 39.000 -0.246 0.000 0.999 194 F HN 0.144 nan 8.300 nan 0.000 0.475 195 L N -0.339 120.777 121.223 -0.179 0.000 2.042 195 L HA -0.195 4.146 4.340 0.001 0.000 0.210 195 L C 1.949 178.699 176.870 -0.201 0.000 1.076 195 L CA 1.900 56.599 54.840 -0.235 0.000 0.749 195 L CB -1.335 40.482 42.059 -0.403 0.000 0.893 195 L HN 0.125 nan 8.230 nan 0.000 0.432 196 F N -0.199 119.572 119.950 -0.299 0.000 2.451 196 F HA -0.087 4.440 4.527 0.001 0.000 0.299 196 F C 2.398 178.051 175.800 -0.245 0.000 1.101 196 F CA 1.272 59.134 58.000 -0.231 0.000 1.436 196 F CB -0.369 38.549 39.000 -0.137 0.000 1.074 196 F HN 0.161 nan 8.300 nan 0.000 0.553 197 K N -0.085 120.202 120.400 -0.188 0.000 2.166 197 K HA 0.006 4.326 4.320 0.001 0.000 0.201 197 K C 1.906 178.249 176.600 -0.428 0.000 1.052 197 K CA 0.786 56.934 56.287 -0.232 0.000 0.969 197 K CB -0.292 32.049 32.500 -0.264 0.000 0.761 197 K HN 0.026 nan 8.250 nan 0.000 0.459 198 V N 1.514 120.943 119.914 -0.807 0.000 2.255 198 V HA -0.283 3.838 4.120 0.001 0.000 0.247 198 V C 2.329 178.107 176.094 -0.527 0.000 1.051 198 V CA 2.138 63.792 62.300 -1.077 0.000 1.018 198 V CB -0.514 30.812 31.823 -0.828 0.000 0.641 198 V HN 0.311 nan 8.190 nan 0.000 0.445 199 R N -0.030 120.245 120.500 -0.374 0.000 2.083 199 R HA -0.165 4.176 4.340 0.001 0.000 0.237 199 R C 2.259 178.440 176.300 -0.198 0.000 1.137 199 R CA 1.771 57.699 56.100 -0.286 0.000 0.951 199 R CB -0.376 29.681 30.300 -0.405 0.000 0.851 199 R HN 0.626 nan 8.270 nan 0.000 0.434 200 E N 0.422 120.518 120.200 -0.173 0.000 2.409 200 E HA -0.112 4.239 4.350 0.001 0.000 0.198 200 E C 1.752 178.341 176.600 -0.018 0.000 1.024 200 E CA 1.198 57.553 56.400 -0.074 0.000 0.861 200 E CB 0.050 29.732 29.700 -0.031 0.000 0.788 200 E HN 0.356 nan 8.360 nan 0.000 0.521 201 S N -0.626 115.063 115.700 -0.018 0.000 2.522 201 S HA 0.086 4.556 4.470 0.001 0.000 0.227 201 S C 1.729 176.375 174.600 0.076 0.000 0.986 201 S CA 0.542 58.793 58.200 0.085 0.000 0.929 201 S CB 0.271 63.628 63.200 0.262 0.000 0.769 201 S HN 0.356 nan 8.310 nan 0.000 0.529 202 G N 0.603 109.423 108.800 0.033 0.000 2.176 202 G HA2 -0.313 3.648 3.960 0.001 0.000 0.253 202 G HA3 -0.313 3.648 3.960 0.001 0.000 0.253 202 G C 0.994 175.975 174.900 0.135 0.000 0.979 202 G CA 0.459 45.607 45.100 0.081 0.000 0.641 202 G HN 0.586 nan 8.290 nan 0.000 0.530 203 S N -0.127 115.608 115.700 0.059 0.000 2.440 203 S HA 0.031 4.502 4.470 0.001 0.000 0.238 203 S C 2.011 176.641 174.600 0.049 0.000 1.010 203 S CA 1.331 59.552 58.200 0.036 0.000 0.972 203 S CB -0.147 63.083 63.200 0.049 0.000 0.774 203 S HN 0.551 nan 8.310 nan 0.000 0.501 204 L N 0.770 122.000 121.223 0.012 0.000 2.607 204 L HA 0.220 4.560 4.340 0.001 0.000 0.228 204 L C 1.063 177.918 176.870 -0.025 0.000 1.123 204 L CA -0.270 54.553 54.840 -0.027 0.000 0.890 204 L CB -0.185 41.831 42.059 -0.072 0.000 1.103 204 L HN 0.122 nan 8.230 nan 0.000 0.468 205 S N 1.623 117.346 115.700 0.038 0.000 2.563 205 S HA 0.060 4.531 4.470 0.001 0.000 0.284 205 S C -1.019 173.541 174.600 -0.067 0.000 1.331 205 S CA -0.948 57.236 58.200 -0.027 0.000 1.047 205 S CB 0.671 63.836 63.200 -0.059 0.000 0.859 205 S HN 0.088 nan 8.310 nan 0.000 0.514 206 P HA -0.048 nan 4.420 nan 0.000 0.237 206 P C 0.656 177.882 177.300 -0.123 0.000 1.178 206 P CA 0.649 63.689 63.100 -0.100 0.000 0.766 206 P CB -0.139 31.507 31.700 -0.090 0.000 0.876 207 E N -1.414 118.664 120.200 -0.203 0.000 2.427 207 E HA -0.070 4.281 4.350 0.001 0.000 0.196 207 E C 0.450 176.863 176.600 -0.310 0.000 1.028 207 E CA 0.271 56.509 56.400 -0.271 0.000 0.864 207 E CB -0.358 29.133 29.700 -0.349 0.000 0.813 207 E HN 0.360 nan 8.360 nan 0.000 0.514 208 H N 0.317 119.351 119.070 -0.061 0.000 2.693 208 H HA 0.469 5.026 4.556 0.001 0.000 0.348 208 H C 0.500 175.782 175.328 -0.077 0.000 1.222 208 H CA -0.297 55.712 56.048 -0.065 0.000 1.270 208 H CB 1.116 30.847 29.762 -0.051 0.000 1.798 208 H HN 0.126 nan 8.280 nan 0.000 0.592 209 G N 0.520 109.362 108.800 0.069 0.000 2.616 209 G HA2 0.215 4.176 3.960 0.001 0.000 0.268 209 G HA3 0.215 4.176 3.960 0.001 0.000 0.268 209 G C -2.294 172.594 174.900 -0.020 0.000 1.213 209 G CA -1.040 44.053 45.100 -0.013 0.000 0.926 209 G HN 0.358 nan 8.290 nan 0.000 0.523 210 P HA 0.085 nan 4.420 nan 0.000 0.268 210 P C 0.263 177.544 177.300 -0.031 0.000 1.205 210 P CA -0.162 62.897 63.100 -0.068 0.000 0.771 210 P CB 1.262 32.916 31.700 -0.077 0.000 0.858 211 V N 4.471 124.381 119.914 -0.008 0.000 2.872 211 V HA 0.001 4.122 4.120 0.001 0.000 0.307 211 V C -0.019 176.121 176.094 0.077 0.000 1.072 211 V CA 0.058 62.391 62.300 0.054 0.000 1.148 211 V CB 0.899 32.789 31.823 0.110 0.000 0.954 211 V HN 0.231 nan 8.190 nan 0.000 0.490 212 V N 7.066 127.014 119.914 0.058 0.000 2.407 212 V HA 0.423 4.544 4.120 0.001 0.000 0.278 212 V C -0.109 176.039 176.094 0.090 0.000 1.037 212 V CA -0.270 62.055 62.300 0.041 0.000 0.900 212 V CB 1.543 33.333 31.823 -0.055 0.000 0.983 212 V HN 0.688 nan 8.190 nan 0.000 0.459 213 V N 5.442 125.405 119.914 0.082 0.000 2.540 213 V HA 0.621 4.742 4.120 0.001 0.000 0.302 213 V C -0.635 175.485 176.094 0.043 0.000 1.035 213 V CA -0.627 61.675 62.300 0.002 0.000 0.873 213 V CB 1.751 33.567 31.823 -0.013 0.000 0.992 213 V HN 1.163 nan 8.190 nan 0.000 0.428 214 H N 2.424 121.435 119.070 -0.097 0.000 3.012 214 H HA 0.807 5.364 4.556 0.002 0.000 0.367 214 H C -0.215 175.019 175.328 -0.156 0.000 1.211 214 H CA -0.287 55.699 56.048 -0.104 0.000 1.139 214 H CB 1.489 31.204 29.762 -0.078 0.000 1.838 214 H HN 0.726 nan 8.280 nan 0.000 0.550 215 C N 0.660 119.926 119.300 -0.057 0.000 3.291 215 C HA 0.606 5.067 4.460 0.001 0.000 0.090 215 C C 1.965 177.032 174.990 0.128 0.000 2.386 215 C CA 0.316 59.274 59.018 -0.100 0.000 1.853 215 C CB 0.784 28.355 27.740 -0.281 0.000 3.025 215 C HN 0.807 nan 8.230 nan 0.000 0.383 216 S N 0.320 116.035 115.700 0.025 0.000 2.355 216 S HA 0.233 4.704 4.470 0.001 0.000 0.216 216 S C 1.902 176.629 174.600 0.213 0.000 1.037 216 S CA 1.239 59.514 58.200 0.126 0.000 0.955 216 S CB -0.692 62.586 63.200 0.131 0.000 0.877 216 S HN 0.981 nan 8.310 nan 0.000 0.488 217 A N -0.340 122.549 122.820 0.115 0.000 2.147 217 A HA 0.503 4.824 4.320 0.001 0.000 0.211 217 A C 1.570 179.170 177.584 0.026 0.000 1.160 217 A CA 0.961 53.071 52.037 0.122 0.000 0.781 217 A CB -0.786 18.088 19.000 -0.210 0.000 0.842 217 A HN 1.386 nan 8.150 nan 0.000 0.475 218 G N -0.342 108.439 108.800 -0.032 0.000 2.160 218 G HA2 -0.266 3.695 3.960 0.001 0.000 0.244 218 G HA3 -0.266 3.695 3.960 0.001 0.000 0.244 218 G C 0.617 175.476 174.900 -0.069 0.000 1.022 218 G CA 0.827 45.904 45.100 -0.038 0.000 0.741 218 G HN 1.369 nan 8.290 nan 0.000 0.508 219 I N -5.101 115.402 120.570 -0.111 0.000 5.010 219 I HA 0.436 4.607 4.170 0.001 0.000 0.329 219 I C 1.834 177.882 176.117 -0.116 0.000 1.229 219 I CA 0.817 62.063 61.300 -0.090 0.000 1.399 219 I CB -0.380 37.578 38.000 -0.070 0.000 1.459 219 I HN 0.077 nan 8.210 nan 0.000 0.500 220 G N 1.925 110.603 108.800 -0.203 0.000 2.662 220 G HA2 -0.028 3.932 3.960 0.001 0.000 0.215 220 G HA3 -0.028 3.932 3.960 0.001 0.000 0.215 220 G C 1.587 176.314 174.900 -0.288 0.000 1.310 220 G CA 0.661 45.618 45.100 -0.237 0.000 0.849 220 G HN 0.199 nan 8.290 nan 0.000 0.568 221 R N 0.263 120.458 120.500 -0.508 0.000 2.096 221 R HA -0.006 4.335 4.340 0.001 0.000 0.235 221 R C 3.036 178.996 176.300 -0.566 0.000 1.127 221 R CA 1.376 56.949 56.100 -0.877 0.000 0.968 221 R CB -0.344 29.083 30.300 -1.455 0.000 0.861 221 R HN 0.297 nan 8.270 nan 0.000 0.440 222 S N -0.062 115.418 115.700 -0.367 0.000 2.382 222 S HA -0.111 4.360 4.470 0.001 0.000 0.228 222 S C 1.994 176.572 174.600 -0.037 0.000 1.027 222 S CA 1.334 59.428 58.200 -0.177 0.000 0.991 222 S CB -0.379 62.737 63.200 -0.140 0.000 0.823 222 S HN 0.629 nan 8.310 nan 0.000 0.469 223 G N 1.265 110.031 108.800 -0.057 0.000 2.418 223 G HA2 -0.181 3.780 3.960 0.001 0.000 0.217 223 G HA3 -0.181 3.780 3.960 0.001 0.000 0.217 223 G C 1.464 176.395 174.900 0.051 0.000 1.158 223 G CA 1.461 46.562 45.100 0.002 0.000 0.771 223 G HN 0.488 nan 8.290 nan 0.000 0.545 224 T N 0.783 115.381 114.554 0.075 0.000 2.708 224 T HA -0.138 4.213 4.350 0.001 0.000 0.266 224 T C 1.932 176.779 174.700 0.244 0.000 1.037 224 T CA 1.200 63.395 62.100 0.160 0.000 1.146 224 T CB -0.330 68.699 68.868 0.269 0.000 0.865 224 T HN 0.258 nan 8.240 nan 0.000 0.435 225 F N 1.390 121.480 119.950 0.233 0.000 2.069 225 F HA -0.196 4.332 4.527 0.002 0.000 0.298 225 F C 2.442 178.349 175.800 0.179 0.000 1.113 225 F CA 1.059 59.309 58.000 0.416 0.000 1.214 225 F CB -0.652 38.553 39.000 0.343 0.000 0.978 225 F HN 0.161 nan 8.300 nan 0.000 0.474 226 C N 0.092 119.450 119.300 0.096 0.000 2.440 226 C HA -0.098 4.363 4.460 0.001 0.000 0.278 226 C C 2.633 177.480 174.990 -0.237 0.000 1.295 226 C CA 0.737 59.550 59.018 -0.340 0.000 1.738 226 C CB -1.428 25.964 27.740 -0.580 0.000 1.987 226 C HN 0.662 nan 8.230 nan 0.000 0.492 227 L N 2.132 123.309 121.223 -0.077 0.000 2.017 227 L HA -0.057 4.284 4.340 0.001 0.000 0.208 227 L C 2.574 179.429 176.870 -0.025 0.000 1.073 227 L CA 2.444 57.270 54.840 -0.024 0.000 0.745 227 L CB -0.960 41.114 42.059 0.024 0.000 0.894 227 L HN 0.258 nan 8.230 nan 0.000 0.432 228 A N -0.811 121.998 122.820 -0.017 0.000 1.902 228 A HA -0.282 4.038 4.320 0.001 0.000 0.217 228 A C 2.096 179.682 177.584 0.004 0.000 1.181 228 A CA 1.922 53.961 52.037 0.004 0.000 0.623 228 A CB -1.075 17.971 19.000 0.078 0.000 0.818 228 A HN 0.600 nan 8.150 nan 0.000 0.443 229 D N -1.169 119.188 120.400 -0.072 0.000 2.097 229 D HA -0.111 4.530 4.640 0.001 0.000 0.195 229 D C 1.962 178.287 176.300 0.042 0.000 0.989 229 D CA 1.989 55.948 54.000 -0.068 0.000 0.827 229 D CB -0.174 40.538 40.800 -0.146 0.000 0.966 229 D HN 0.344 nan 8.370 nan 0.000 0.456 230 T N -0.911 113.692 114.554 0.082 0.000 2.708 230 T HA -0.173 4.178 4.350 0.001 0.000 0.266 230 T C 2.211 176.949 174.700 0.062 0.000 1.037 230 T CA 1.300 63.473 62.100 0.123 0.000 1.146 230 T CB -0.695 68.257 68.868 0.140 0.000 0.865 230 T HN 0.300 nan 8.240 nan 0.000 0.435 231 C N 0.940 120.260 119.300 0.032 0.000 2.413 231 C HA 0.039 4.500 4.460 0.001 0.000 0.277 231 C C 2.707 177.713 174.990 0.027 0.000 1.265 231 C CA 0.419 59.446 59.018 0.015 0.000 1.752 231 C CB -1.397 26.330 27.740 -0.023 0.000 1.998 231 C HN 0.517 nan 8.230 nan 0.000 0.489 232 L N -0.055 121.191 121.223 0.039 0.000 2.093 232 L HA -0.121 4.219 4.340 0.001 0.000 0.208 232 L C 2.506 179.411 176.870 0.058 0.000 1.085 232 L CA 0.842 55.722 54.840 0.067 0.000 0.755 232 L CB -0.589 41.527 42.059 0.095 0.000 0.904 232 L HN 0.322 nan 8.230 nan 0.000 0.435 233 L N -0.234 121.013 121.223 0.040 0.000 2.056 233 L HA -0.165 4.175 4.340 0.001 0.000 0.207 233 L C 2.281 179.167 176.870 0.026 0.000 1.078 233 L CA 1.650 56.506 54.840 0.026 0.000 0.749 233 L CB -0.392 41.678 42.059 0.019 0.000 0.901 233 L HN 0.079 nan 8.230 nan 0.000 0.433 234 L N -1.168 120.074 121.223 0.031 0.000 2.012 234 L HA -0.275 4.066 4.340 0.001 0.000 0.210 234 L C 2.680 179.565 176.870 0.025 0.000 1.073 234 L CA 2.059 56.915 54.840 0.027 0.000 0.748 234 L CB -0.557 41.521 42.059 0.031 0.000 0.891 234 L HN 0.408 nan 8.230 nan 0.000 0.431 235 M N -0.243 119.375 119.600 0.030 0.000 2.108 235 M HA -0.280 4.201 4.480 0.001 0.000 0.261 235 M C 1.894 178.212 176.300 0.030 0.000 1.066 235 M CA 2.118 57.437 55.300 0.031 0.000 1.107 235 M CB -0.211 32.414 32.600 0.042 0.000 1.356 235 M HN 0.201 nan 8.290 nan 0.000 0.406 236 D N 0.254 120.676 120.400 0.036 0.000 2.097 236 D HA -0.200 4.440 4.640 0.001 0.000 0.195 236 D C 1.899 178.206 176.300 0.012 0.000 0.989 236 D CA 1.442 55.459 54.000 0.029 0.000 0.827 236 D CB -0.173 40.651 40.800 0.041 0.000 0.966 236 D HN 0.385 nan 8.370 nan 0.000 0.456 237 K N -0.089 120.317 120.400 0.010 0.000 2.103 237 K HA -0.098 4.223 4.320 0.001 0.000 0.207 237 K C 1.824 178.426 176.600 0.003 0.000 1.048 237 K CA 1.066 57.355 56.287 0.003 0.000 0.930 237 K CB 0.123 32.626 32.500 0.003 0.000 0.716 237 K HN 0.043 nan 8.250 nan 0.000 0.444 238 R N -0.188 120.316 120.500 0.007 0.000 2.334 238 R HA 0.110 4.451 4.340 0.001 0.000 0.212 238 R C -0.216 176.087 176.300 0.004 0.000 0.897 238 R CA -0.152 55.952 56.100 0.006 0.000 1.056 238 R CB 0.585 30.890 30.300 0.010 0.000 1.046 238 R HN -0.017 nan 8.270 nan 0.000 0.513 239 K N 1.961 122.363 120.400 0.003 0.000 3.156 239 K HA -0.192 4.129 4.320 0.001 0.000 0.266 239 K C -0.875 175.727 176.600 0.003 0.000 0.966 239 K CA 1.039 57.325 56.287 -0.001 0.000 0.719 239 K CB -1.363 31.131 32.500 -0.010 0.000 1.333 239 K HN 0.329 nan 8.250 nan 0.000 0.468 240 D N -1.208 119.199 120.400 0.010 0.000 2.337 240 D HA 0.293 4.933 4.640 0.001 0.000 0.238 240 D C -2.078 174.233 176.300 0.018 0.000 1.331 240 D CA -1.807 52.200 54.000 0.012 0.000 0.967 240 D CB 1.379 42.186 40.800 0.011 0.000 1.382 240 D HN -0.201 nan 8.370 nan 0.000 0.549 241 P HA -0.091 nan 4.420 nan 0.000 0.218 241 P C 1.164 178.478 177.300 0.023 0.000 1.148 241 P CA 0.819 63.933 63.100 0.024 0.000 0.822 241 P CB 0.400 32.116 31.700 0.027 0.000 0.784 242 S N -0.648 115.066 115.700 0.023 0.000 2.447 242 S HA -0.100 4.371 4.470 0.001 0.000 0.233 242 S C 1.864 176.479 174.600 0.025 0.000 1.006 242 S CA 1.419 59.635 58.200 0.026 0.000 0.957 242 S CB -0.860 62.355 63.200 0.025 0.000 0.773 242 S HN 0.322 nan 8.310 nan 0.000 0.507 243 S N 0.524 116.237 115.700 0.022 0.000 2.607 243 S HA 0.117 4.588 4.470 0.001 0.000 0.224 243 S C 0.490 175.104 174.600 0.022 0.000 0.969 243 S CA -0.217 57.996 58.200 0.022 0.000 0.927 243 S CB -0.244 62.967 63.200 0.019 0.000 0.772 243 S HN 0.228 nan 8.310 nan 0.000 0.533 244 V N 2.419 122.344 119.914 0.019 0.000 2.383 244 V HA 0.394 4.515 4.120 0.001 0.000 0.275 244 V C -1.019 175.080 176.094 0.009 0.000 1.036 244 V CA -0.748 61.560 62.300 0.012 0.000 0.889 244 V CB 1.270 33.094 31.823 0.001 0.000 0.985 244 V HN 0.323 nan 8.190 nan 0.000 0.459 245 D N 6.102 126.512 120.400 0.017 0.000 2.473 245 D HA 0.286 4.927 4.640 0.001 0.000 0.226 245 D C 1.176 177.482 176.300 0.011 0.000 1.089 245 D CA -0.225 53.790 54.000 0.026 0.000 0.883 245 D CB 1.127 41.953 40.800 0.043 0.000 1.029 245 D HN 0.575 nan 8.370 nan 0.000 0.517 246 I N 2.692 123.232 120.570 -0.049 0.000 2.151 246 I HA -0.327 3.844 4.170 0.001 0.000 0.243 246 I C 2.264 178.393 176.117 0.020 0.000 1.080 246 I CA 1.107 62.350 61.300 -0.096 0.000 1.339 246 I CB -0.024 37.742 38.000 -0.390 0.000 1.039 246 I HN 0.277 nan 8.210 nan 0.000 0.409 247 K N 0.672 121.128 120.400 0.094 0.000 2.057 247 K HA -0.212 4.108 4.320 0.001 0.000 0.207 247 K C 2.211 178.877 176.600 0.110 0.000 1.049 247 K CA 1.238 57.614 56.287 0.148 0.000 0.931 247 K CB -0.182 32.424 32.500 0.176 0.000 0.714 247 K HN 0.231 nan 8.250 nan 0.000 0.440 248 K N 1.035 121.487 120.400 0.087 0.000 2.097 248 K HA -0.112 4.209 4.320 0.001 0.000 0.206 248 K C 1.956 178.610 176.600 0.090 0.000 1.049 248 K CA 0.986 57.321 56.287 0.081 0.000 0.933 248 K CB 0.112 32.652 32.500 0.066 0.000 0.717 248 K HN -0.062 nan 8.250 nan 0.000 0.442 249 V N 1.550 121.512 119.914 0.080 0.000 2.358 249 V HA -0.236 3.885 4.120 0.001 0.000 0.246 249 V C 2.217 178.380 176.094 0.114 0.000 1.047 249 V CA 1.289 63.643 62.300 0.091 0.000 1.035 249 V CB -0.369 31.491 31.823 0.062 0.000 0.658 249 V HN 0.337 nan 8.190 nan 0.000 0.452 250 L N -0.490 120.800 121.223 0.111 0.000 2.083 250 L HA -0.099 4.241 4.340 0.001 0.000 0.209 250 L C 2.185 179.144 176.870 0.147 0.000 1.083 250 L CA 1.862 56.781 54.840 0.131 0.000 0.752 250 L CB -0.628 41.519 42.059 0.147 0.000 0.899 250 L HN 0.124 nan 8.230 nan 0.000 0.433 251 L N -0.433 120.869 121.223 0.132 0.000 2.093 251 L HA -0.166 4.175 4.340 0.001 0.000 0.208 251 L C 2.583 179.544 176.870 0.152 0.000 1.085 251 L CA 1.627 56.542 54.840 0.125 0.000 0.755 251 L CB -1.345 40.771 42.059 0.095 0.000 0.904 251 L HN 0.419 nan 8.230 nan 0.000 0.435 252 E N 0.256 120.558 120.200 0.169 0.000 2.051 252 E HA -0.209 4.142 4.350 0.001 0.000 0.192 252 E C 2.306 179.122 176.600 0.361 0.000 0.991 252 E CA 1.432 57.970 56.400 0.229 0.000 0.799 252 E CB -0.151 29.680 29.700 0.218 0.000 0.748 252 E HN 0.338 nan 8.360 nan 0.000 0.449 253 M N -0.207 119.588 119.600 0.325 0.000 2.108 253 M HA -0.129 4.352 4.480 0.001 0.000 0.261 253 M C 2.226 178.781 176.300 0.424 0.000 1.066 253 M CA 1.538 57.072 55.300 0.390 0.000 1.107 253 M CB -0.256 32.475 32.600 0.219 0.000 1.356 253 M HN -0.000 nan 8.290 nan 0.000 0.406 254 R N 0.374 121.051 120.500 0.295 0.000 2.377 254 R HA -0.083 4.258 4.340 0.001 0.000 0.207 254 R C 1.645 178.163 176.300 0.363 0.000 1.075 254 R CA 0.699 56.973 56.100 0.291 0.000 1.035 254 R CB -0.172 30.251 30.300 0.206 0.000 0.857 254 R HN 0.446 nan 8.270 nan 0.000 0.475 255 K N -0.653 119.900 120.400 0.256 0.000 2.366 255 K HA -0.028 4.293 4.320 0.001 0.000 0.198 255 K C 0.881 177.513 176.600 0.052 0.000 1.044 255 K CA 0.891 57.238 56.287 0.100 0.000 0.973 255 K CB 0.238 32.575 32.500 -0.271 0.000 0.767 255 K HN 0.137 nan 8.250 nan 0.000 0.475 256 F N 0.057 120.290 119.950 0.472 0.000 2.678 256 F HA 0.232 4.760 4.527 0.001 0.000 0.291 256 F C 0.715 176.681 175.800 0.276 0.000 1.123 256 F CA -0.306 57.912 58.000 0.364 0.000 1.395 256 F CB 0.606 39.730 39.000 0.207 0.000 1.121 256 F HN -0.224 nan 8.300 nan 0.000 0.592 257 R N 1.037 121.752 120.500 0.358 0.000 2.561 257 R HA 0.399 4.740 4.340 0.001 0.000 0.266 257 R C -0.902 175.364 176.300 -0.057 0.000 1.091 257 R CA -0.726 55.326 56.100 -0.081 0.000 0.927 257 R CB 1.431 31.723 30.300 -0.012 0.000 1.240 257 R HN 0.096 nan 8.270 nan 0.000 0.449 258 M N 1.846 121.227 119.600 -0.366 0.000 2.248 258 M HA 0.421 4.902 4.480 0.001 0.000 0.337 258 M C 0.825 177.122 176.300 -0.004 0.000 1.121 258 M CA 1.152 56.412 55.300 -0.067 0.000 1.155 258 M CB 0.772 33.301 32.600 -0.117 0.000 1.514 258 M HN 0.815 nan 8.290 nan 0.000 0.452 259 G N 2.052 110.889 108.800 0.062 0.000 2.132 259 G HA2 -0.179 3.781 3.960 0.001 0.000 0.234 259 G HA3 -0.179 3.781 3.960 0.001 0.000 0.234 259 G C -0.217 174.730 174.900 0.077 0.000 0.989 259 G CA -0.324 44.812 45.100 0.059 0.000 0.676 259 G HN 0.740 nan 8.290 nan 0.000 0.522 260 L N 1.062 122.342 121.223 0.095 0.000 2.456 260 L HA 0.452 4.793 4.340 0.001 0.000 0.277 260 L C 1.152 178.100 176.870 0.129 0.000 1.124 260 L CA -0.030 54.862 54.840 0.088 0.000 0.880 260 L CB 0.019 42.139 42.059 0.103 0.000 1.192 260 L HN 0.359 nan 8.230 nan 0.000 0.463 261 I N 2.768 123.389 120.570 0.085 0.000 7.624 261 I HA -0.247 3.924 4.170 0.001 0.000 0.126 261 I C 0.416 176.628 176.117 0.157 0.000 1.843 261 I CA 0.047 61.409 61.300 0.102 0.000 2.037 261 I CB -0.103 38.002 38.000 0.175 0.000 3.685 261 I HN 0.703 nan 8.210 nan 0.000 0.169 262 Q N 4.944 124.756 119.800 0.020 0.000 2.391 262 Q HA 0.122 4.463 4.340 0.001 0.000 0.211 262 Q C 0.595 176.580 176.000 -0.026 0.000 0.908 262 Q CA 1.782 57.626 55.803 0.068 0.000 0.920 262 Q CB 0.550 29.268 28.738 -0.033 0.000 1.056 262 Q HN 0.794 nan 8.270 nan 0.000 0.523 263 T N -4.552 109.796 114.554 -0.343 0.000 2.906 263 T HA 0.755 5.106 4.350 0.001 0.000 0.295 263 T C 0.659 174.807 174.700 -0.920 0.000 1.075 263 T CA -0.423 61.365 62.100 -0.519 0.000 1.005 263 T CB 1.275 70.047 68.868 -0.160 0.000 1.136 263 T HN -0.007 nan 8.240 nan 0.000 0.498 264 A N 0.629 123.015 122.820 -0.723 0.000 1.969 264 A HA 0.010 4.331 4.320 0.001 0.000 0.218 264 A C 1.864 179.304 177.584 -0.240 0.000 1.169 264 A CA 1.944 53.762 52.037 -0.365 0.000 0.635 264 A CB -1.112 17.901 19.000 0.021 0.000 0.810 264 A HN 0.941 nan 8.150 nan 0.000 0.445 265 D N -0.881 119.384 120.400 -0.225 0.000 2.224 265 D HA -0.085 4.556 4.640 0.001 0.000 0.205 265 D C 2.135 178.339 176.300 -0.160 0.000 0.965 265 D CA 1.015 54.882 54.000 -0.221 0.000 0.852 265 D CB -0.093 40.623 40.800 -0.140 0.000 0.947 265 D HN 0.571 nan 8.370 nan 0.000 0.494 266 Q N -0.565 119.155 119.800 -0.133 0.000 2.119 266 Q HA -0.090 4.250 4.340 0.001 0.000 0.201 266 Q C 2.015 178.021 176.000 0.011 0.000 0.972 266 Q CA 0.603 56.387 55.803 -0.033 0.000 0.847 266 Q CB -0.012 28.708 28.738 -0.030 0.000 0.903 266 Q HN 0.290 nan 8.270 nan 0.000 0.433 267 L N 1.027 122.225 121.223 -0.042 0.000 2.027 267 L HA -0.169 4.172 4.340 0.001 0.000 0.206 267 L C 2.374 179.260 176.870 0.028 0.000 1.074 267 L CA 1.794 56.700 54.840 0.109 0.000 0.745 267 L CB -0.431 41.782 42.059 0.258 0.000 0.898 267 L HN 0.025 nan 8.230 nan 0.000 0.433 268 R N -1.416 118.829 120.500 -0.424 0.000 2.091 268 R HA -0.255 4.085 4.340 0.001 0.000 0.238 268 R C 2.355 178.519 176.300 -0.226 0.000 1.136 268 R CA 2.008 57.545 56.100 -0.939 0.000 0.959 268 R CB -0.632 28.788 30.300 -1.466 0.000 0.856 268 R HN 0.450 nan 8.270 nan 0.000 0.437 269 F N 1.057 120.858 119.950 -0.249 0.000 2.216 269 F HA -0.127 4.400 4.527 0.001 0.000 0.300 269 F C 2.124 177.810 175.800 -0.189 0.000 1.085 269 F CA 1.616 59.487 58.000 -0.214 0.000 1.326 269 F CB -0.104 38.731 39.000 -0.275 0.000 1.027 269 F HN -0.014 nan 8.300 nan 0.000 0.497 270 S N -0.479 115.223 115.700 0.002 0.000 2.368 270 S HA -0.220 4.251 4.470 0.001 0.000 0.225 270 S C 1.721 176.261 174.600 -0.100 0.000 1.030 270 S CA 1.442 59.606 58.200 -0.059 0.000 0.999 270 S CB -0.678 62.556 63.200 0.058 0.000 0.844 270 S HN 0.464 nan 8.310 nan 0.000 0.459 271 Y N 1.781 122.025 120.300 -0.094 0.000 2.145 271 Y HA -0.051 4.499 4.550 0.001 0.000 0.286 271 Y C 2.191 177.922 175.900 -0.281 0.000 1.145 271 Y CA 0.847 58.928 58.100 -0.032 0.000 1.148 271 Y CB -0.649 38.004 38.460 0.320 0.000 0.981 271 Y HN 0.147 nan 8.280 nan 0.000 0.507 272 L N -0.976 120.073 121.223 -0.290 0.000 2.013 272 L HA -0.310 4.030 4.340 0.001 0.000 0.212 272 L C 2.647 179.212 176.870 -0.509 0.000 1.073 272 L CA 1.331 55.856 54.840 -0.525 0.000 0.753 272 L CB -0.919 40.762 42.059 -0.629 0.000 0.890 272 L HN 0.253 nan 8.230 nan 0.000 0.432 273 A N -0.531 121.903 122.820 -0.644 0.000 1.902 273 A HA -0.132 4.189 4.320 0.001 0.000 0.217 273 A C 2.297 179.745 177.584 -0.228 0.000 1.181 273 A CA 1.739 53.487 52.037 -0.481 0.000 0.623 273 A CB -0.746 17.937 19.000 -0.530 0.000 0.818 273 A HN 0.206 nan 8.150 nan 0.000 0.443 274 V N 0.235 120.040 119.914 -0.183 0.000 2.307 274 V HA -0.247 3.873 4.120 0.001 0.000 0.245 274 V C 2.421 178.481 176.094 -0.057 0.000 1.045 274 V CA 1.914 64.163 62.300 -0.086 0.000 1.024 274 V CB -0.729 31.030 31.823 -0.107 0.000 0.651 274 V HN 0.560 nan 8.190 nan 0.000 0.449 275 I N 0.246 120.755 120.570 -0.102 0.000 2.163 275 I HA -0.271 3.899 4.170 0.001 0.000 0.243 275 I C 2.653 178.752 176.117 -0.029 0.000 1.085 275 I CA 2.014 63.272 61.300 -0.071 0.000 1.347 275 I CB -0.322 37.595 38.000 -0.137 0.000 1.044 275 I HN 0.371 nan 8.210 nan 0.000 0.408 276 E N 1.375 121.535 120.200 -0.068 0.000 2.072 276 E HA -0.140 4.211 4.350 0.001 0.000 0.191 276 E C 2.152 178.871 176.600 0.198 0.000 0.985 276 E CA 1.607 58.024 56.400 0.028 0.000 0.801 276 E CB -0.542 29.106 29.700 -0.088 0.000 0.750 276 E HN 0.378 nan 8.360 nan 0.000 0.452 277 G N 0.254 109.117 108.800 0.105 0.000 2.432 277 G HA2 -0.227 3.734 3.960 0.001 0.000 0.219 277 G HA3 -0.227 3.734 3.960 0.001 0.000 0.219 277 G C 1.691 176.817 174.900 0.376 0.000 1.135 277 G CA 0.924 46.201 45.100 0.294 0.000 0.767 277 G HN 0.446 nan 8.290 nan 0.000 0.550 278 A N 0.964 123.910 122.820 0.210 0.000 1.986 278 A HA -0.101 4.220 4.320 0.001 0.000 0.220 278 A C 2.284 179.972 177.584 0.173 0.000 1.171 278 A CA 2.062 54.197 52.037 0.163 0.000 0.640 278 A CB -0.357 18.694 19.000 0.085 0.000 0.811 278 A HN 0.431 nan 8.150 nan 0.000 0.451 279 K N -1.590 118.931 120.400 0.201 0.000 2.032 279 K HA -0.155 4.166 4.320 0.001 0.000 0.209 279 K C 1.801 178.485 176.600 0.139 0.000 1.048 279 K CA 1.687 58.060 56.287 0.142 0.000 0.927 279 K CB -0.385 32.200 32.500 0.141 0.000 0.712 279 K HN 0.537 nan 8.250 nan 0.000 0.441 280 F N 2.052 122.077 119.950 0.125 0.000 2.102 280 F HA -0.206 4.322 4.527 0.001 0.000 0.298 280 F C 1.907 177.789 175.800 0.135 0.000 1.105 280 F CA 1.195 59.256 58.000 0.102 0.000 1.239 280 F CB -0.114 39.035 39.000 0.248 0.000 0.991 280 F HN -0.127 nan 8.300 nan 0.000 0.474 281 I N 0.401 121.092 120.570 0.201 0.000 2.194 281 I HA -0.299 3.872 4.170 0.001 0.000 0.246 281 I C 1.857 177.917 176.117 -0.096 0.000 1.093 281 I CA 1.456 62.783 61.300 0.044 0.000 1.355 281 I CB -1.221 36.870 38.000 0.151 0.000 1.046 281 I HN 0.280 nan 8.210 nan 0.000 0.413 282 M N -0.279 119.290 119.600 -0.052 0.000 2.505 282 M HA 0.257 4.738 4.480 0.001 0.000 0.230 282 M C 1.218 177.457 176.300 -0.102 0.000 1.153 282 M CA 0.279 55.543 55.300 -0.060 0.000 0.997 282 M CB -0.621 31.970 32.600 -0.015 0.000 1.606 282 M HN 0.424 nan 8.290 nan 0.000 0.481 283 G N 0.420 109.106 108.800 -0.190 0.000 2.143 283 G HA2 -0.163 3.797 3.960 0.001 0.000 0.175 283 G HA3 -0.163 3.797 3.960 0.001 0.000 0.175 283 G C -0.213 174.579 174.900 -0.181 0.000 1.004 283 G CA -0.290 44.675 45.100 -0.226 0.000 0.671 283 G HN 0.425 nan 8.290 nan 0.000 0.512 284 D N 1.515 121.825 120.400 -0.150 0.000 2.338 284 D HA 0.409 5.049 4.640 0.001 0.000 0.255 284 D C 1.675 177.915 176.300 -0.100 0.000 1.237 284 D CA 0.554 54.493 54.000 -0.102 0.000 0.883 284 D CB 0.870 41.630 40.800 -0.067 0.000 1.087 284 D HN 0.328 nan 8.370 nan 0.000 0.485 285 S N 1.323 116.975 115.700 -0.080 0.000 2.605 285 S HA -0.034 4.437 4.470 0.001 0.000 0.217 285 S C 1.405 175.972 174.600 -0.054 0.000 0.958 285 S CA 0.211 58.391 58.200 -0.034 0.000 0.919 285 S CB -0.012 63.169 63.200 -0.031 0.000 0.780 285 S HN 0.352 nan 8.310 nan 0.000 0.507 286 S N 1.239 116.876 115.700 -0.106 0.000 2.514 286 S HA 0.065 4.535 4.470 0.001 0.000 0.223 286 S C 1.832 176.271 174.600 -0.268 0.000 1.046 286 S CA 0.407 58.523 58.200 -0.140 0.000 0.914 286 S CB -0.771 62.368 63.200 -0.102 0.000 0.807 286 S HN 0.574 nan 8.310 nan 0.000 0.497 287 V N 0.476 120.155 119.914 -0.392 0.000 2.392 287 V HA -0.217 3.904 4.120 0.001 0.000 0.249 287 V C 2.631 177.925 176.094 -1.334 0.000 1.059 287 V CA 2.111 63.929 62.300 -0.802 0.000 1.051 287 V CB -1.493 29.808 31.823 -0.871 0.000 0.658 287 V HN 0.500 nan 8.190 nan 0.000 0.455 288 Q N 0.062 119.245 119.800 -1.030 0.000 2.096 288 Q HA -0.255 4.086 4.340 0.001 0.000 0.204 288 Q C 2.130 177.897 176.000 -0.388 0.000 0.982 288 Q CA 2.248 57.546 55.803 -0.842 0.000 0.850 288 Q CB -0.178 28.291 28.738 -0.449 0.000 0.901 288 Q HN 0.730 nan 8.270 nan 0.000 0.422 289 D N -0.239 120.002 120.400 -0.266 0.000 2.183 289 D HA -0.134 4.507 4.640 0.001 0.000 0.203 289 D C 1.876 178.113 176.300 -0.106 0.000 0.969 289 D CA 0.895 54.822 54.000 -0.122 0.000 0.842 289 D CB 0.023 40.775 40.800 -0.081 0.000 0.957 289 D HN 0.398 nan 8.370 nan 0.000 0.484 290 Q N -0.257 119.425 119.800 -0.197 0.000 2.050 290 Q HA -0.147 4.194 4.340 0.001 0.000 0.202 290 Q C 2.257 178.267 176.000 0.017 0.000 0.980 290 Q CA 0.974 56.710 55.803 -0.111 0.000 0.840 290 Q CB -0.079 28.560 28.738 -0.166 0.000 0.898 290 Q HN 0.382 nan 8.270 nan 0.000 0.424 291 W N 1.445 122.683 121.300 -0.102 0.000 2.338 291 W HA -0.147 4.514 4.660 0.001 0.000 0.304 291 W C 2.119 178.590 176.519 -0.080 0.000 1.212 291 W CA 0.791 58.066 57.345 -0.117 0.000 1.264 291 W CB -0.943 28.405 29.460 -0.186 0.000 1.142 291 W HN 0.207 nan 8.180 nan 0.000 0.512 292 K N 0.495 120.997 120.400 0.170 0.000 2.032 292 K HA -0.211 4.110 4.320 0.001 0.000 0.209 292 K C 1.893 178.552 176.600 0.098 0.000 1.048 292 K CA 1.826 58.195 56.287 0.136 0.000 0.927 292 K CB -0.136 32.422 32.500 0.097 0.000 0.712 292 K HN -0.066 nan 8.250 nan 0.000 0.441 293 E N 0.599 120.836 120.200 0.062 0.000 2.017 293 E HA -0.194 4.157 4.350 0.001 0.000 0.193 293 E C 2.066 178.641 176.600 -0.042 0.000 0.997 293 E CA 1.082 57.516 56.400 0.056 0.000 0.804 293 E CB -0.271 29.459 29.700 0.050 0.000 0.757 293 E HN 0.220 nan 8.360 nan 0.000 0.448 294 L N 1.473 122.636 121.223 -0.099 0.000 2.261 294 L HA -0.152 4.189 4.340 0.001 0.000 0.216 294 L C 2.507 179.003 176.870 -0.625 0.000 1.114 294 L CA 1.639 56.293 54.840 -0.310 0.000 0.777 294 L CB -1.029 40.973 42.059 -0.094 0.000 0.910 294 L HN 0.110 nan 8.230 nan 0.000 0.440 295 S N -2.179 113.336 115.700 -0.308 0.000 2.461 295 S HA -0.143 4.328 4.470 0.001 0.000 0.228 295 S C 0.706 175.204 174.600 -0.170 0.000 1.005 295 S CA 0.158 58.209 58.200 -0.249 0.000 0.942 295 S CB -0.524 62.718 63.200 0.070 0.000 0.776 295 S HN 0.548 nan 8.310 nan 0.000 0.514 296 H N 1.569 120.696 119.070 0.094 0.000 2.713 296 H HA -0.139 4.417 4.556 0.001 0.000 0.311 296 H C 0.917 176.343 175.328 0.165 0.000 1.175 296 H CA 1.226 57.330 56.048 0.094 0.000 1.143 296 H CB -2.553 27.234 29.762 0.042 0.000 1.434 296 H HN 0.955 nan 8.280 nan 0.000 0.418 297 E N -0.275 120.124 120.200 0.332 0.000 2.333 297 E HA -0.083 4.268 4.350 0.001 0.000 0.198 297 E C 0.262 176.936 176.600 0.123 0.000 1.007 297 E CA 0.803 57.389 56.400 0.310 0.000 0.845 297 E CB 0.353 30.248 29.700 0.325 0.000 0.766 297 E HN 0.423 nan 8.360 nan 0.000 0.507 298 D N 0.000 120.475 120.400 0.125 0.000 6.856 298 D HA 0.000 4.641 4.640 0.001 0.000 0.175 298 D CA 0.000 54.039 54.000 0.065 0.000 0.868 298 D CB 0.000 40.839 40.800 0.064 0.000 0.688 298 D HN 0.000 nan 8.370 nan 0.000 0.683