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 1q1m_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 KELSHEDLE 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 0.000 176.672 176.600 0.119 0.000 1.382 2 E CA 0.000 56.447 56.400 0.078 0.000 0.976 2 E CB 0.000 29.736 29.700 0.061 0.000 0.812 3 M N 0.396 120.074 119.600 0.129 0.000 2.319 3 M HA 0.207 4.685 4.480 -0.003 0.000 0.265 3 M C 1.325 177.809 176.300 0.306 0.000 1.068 3 M CA 1.725 57.157 55.300 0.221 0.000 1.118 3 M CB -0.287 32.384 32.600 0.118 0.000 1.395 3 M HN 0.086 nan 8.290 nan 0.000 0.435 4 E N 1.695 122.014 120.200 0.199 0.000 2.047 4 E HA -0.166 4.182 4.350 -0.003 0.000 0.191 4 E C 2.090 178.833 176.600 0.238 0.000 0.987 4 E CA 1.309 57.835 56.400 0.209 0.000 0.799 4 E CB -0.201 29.568 29.700 0.116 0.000 0.752 4 E HN 0.574 nan 8.360 nan 0.000 0.449 5 K N 1.530 122.026 120.400 0.159 0.000 1.987 5 K HA -0.287 4.031 4.320 -0.003 0.000 0.216 5 K C 2.192 178.862 176.600 0.117 0.000 1.051 5 K CA 1.976 58.333 56.287 0.116 0.000 0.942 5 K CB -0.182 32.365 32.500 0.078 0.000 0.722 5 K HN 0.029 nan 8.250 nan 0.000 0.444 6 E N -0.470 119.808 120.200 0.130 0.000 2.130 6 E HA -0.246 4.103 4.350 -0.003 0.000 0.196 6 E C 1.941 178.562 176.600 0.034 0.000 0.998 6 E CA 1.438 57.886 56.400 0.080 0.000 0.806 6 E CB -0.269 29.523 29.700 0.154 0.000 0.738 6 E HN 0.399 nan 8.360 nan 0.000 0.459 7 F N 1.976 121.960 119.950 0.056 0.000 2.026 7 F HA -0.222 4.304 4.527 -0.002 0.000 0.296 7 F C 2.295 178.115 175.800 0.035 0.000 1.133 7 F CA 2.002 60.042 58.000 0.067 0.000 1.188 7 F CB -0.242 38.888 39.000 0.217 0.000 0.968 7 F HN 0.004 nan 8.300 nan 0.000 0.476 8 E N 0.122 120.426 120.200 0.174 0.000 2.097 8 E HA -0.313 4.035 4.350 -0.003 0.000 0.196 8 E C 2.033 178.586 176.600 -0.079 0.000 1.000 8 E CA 1.531 57.962 56.400 0.053 0.000 0.804 8 E CB -0.833 28.936 29.700 0.116 0.000 0.740 8 E HN 0.506 nan 8.360 nan 0.000 0.454 9 Q N 1.101 120.853 119.800 -0.081 0.000 2.045 9 Q HA -0.138 4.201 4.340 -0.003 0.000 0.206 9 Q C 2.159 178.010 176.000 -0.248 0.000 0.991 9 Q CA 1.631 57.357 55.803 -0.128 0.000 0.851 9 Q CB -0.491 28.185 28.738 -0.103 0.000 0.911 9 Q HN 0.379 nan 8.270 nan 0.000 0.418 10 I N 0.269 120.583 120.570 -0.426 0.000 2.394 10 I HA -0.202 3.966 4.170 -0.003 0.000 0.251 10 I C 1.677 177.422 176.117 -0.621 0.000 1.136 10 I CA 1.160 62.028 61.300 -0.721 0.000 1.425 10 I CB -0.330 36.819 38.000 -1.418 0.000 1.079 10 I HN 0.233 nan 8.210 nan 0.000 0.425 11 D N 1.032 121.183 120.400 -0.415 0.000 2.103 11 D HA -0.170 4.469 4.640 -0.003 0.000 0.199 11 D C 2.120 178.353 176.300 -0.111 0.000 0.978 11 D CA 1.040 54.944 54.000 -0.160 0.000 0.829 11 D CB -0.048 40.641 40.800 -0.186 0.000 0.981 11 D HN 0.121 nan 8.370 nan 0.000 0.464 12 K N 0.233 120.564 120.400 -0.115 0.000 2.127 12 K HA -0.130 4.188 4.320 -0.003 0.000 0.208 12 K C 0.964 177.519 176.600 -0.075 0.000 1.047 12 K CA 1.689 57.933 56.287 -0.071 0.000 0.927 12 K CB 0.004 32.467 32.500 -0.062 0.000 0.716 12 K HN 0.140 nan 8.250 nan 0.000 0.450 13 S N -1.005 114.626 115.700 -0.116 0.000 2.651 13 S HA 0.251 4.719 4.470 -0.003 0.000 0.246 13 S C 0.529 175.065 174.600 -0.107 0.000 1.039 13 S CA -0.161 57.978 58.200 -0.101 0.000 1.013 13 S CB 0.642 63.776 63.200 -0.109 0.000 0.861 13 S HN 0.432 nan 8.310 nan 0.000 0.485 14 G N 2.275 111.022 108.800 -0.090 0.000 2.410 14 G HA2 -0.265 3.693 3.960 -0.003 0.000 0.286 14 G HA3 -0.265 3.693 3.960 -0.003 0.000 0.286 14 G C 0.372 175.230 174.900 -0.069 0.000 0.884 14 G CA 0.526 45.602 45.100 -0.040 0.000 1.130 14 G HN 1.231 nan 8.290 nan 0.000 0.492 15 S N -2.140 113.437 115.700 -0.206 0.000 2.562 15 S HA 0.280 4.748 4.470 -0.003 0.000 0.246 15 S C 1.166 175.630 174.600 -0.228 0.000 1.056 15 S CA -0.184 57.901 58.200 -0.193 0.000 1.042 15 S CB -0.050 63.022 63.200 -0.214 0.000 0.822 15 S HN 0.536 nan 8.310 nan 0.000 0.465 16 W N 1.750 123.003 121.300 -0.078 0.000 2.409 16 W HA 0.130 4.789 4.660 -0.003 0.000 0.299 16 W C 2.642 179.180 176.519 0.031 0.000 1.203 16 W CA 0.815 58.127 57.345 -0.055 0.000 1.298 16 W CB -0.413 28.991 29.460 -0.093 0.000 1.127 16 W HN 0.509 nan 8.180 nan 0.000 0.528 17 A N 0.470 123.435 122.820 0.242 0.000 1.978 17 A HA -0.118 4.200 4.320 -0.003 0.000 0.220 17 A C 2.021 179.710 177.584 0.174 0.000 1.170 17 A CA 2.358 54.518 52.037 0.204 0.000 0.636 17 A CB -1.116 17.958 19.000 0.124 0.000 0.810 17 A HN 0.221 nan 8.150 nan 0.000 0.448 18 A N -0.039 122.835 122.820 0.090 0.000 1.855 18 A HA 0.061 4.379 4.320 -0.003 0.000 0.213 18 A C 1.977 179.587 177.584 0.044 0.000 1.195 18 A CA 1.292 53.351 52.037 0.036 0.000 0.610 18 A CB -0.456 18.531 19.000 -0.021 0.000 0.837 18 A HN 0.360 nan 8.150 nan 0.000 0.444 19 I N -1.087 119.500 120.570 0.029 0.000 2.194 19 I HA -0.259 3.909 4.170 -0.003 0.000 0.246 19 I C 2.423 178.633 176.117 0.155 0.000 1.093 19 I CA 1.780 63.104 61.300 0.040 0.000 1.355 19 I CB -1.431 36.542 38.000 -0.044 0.000 1.046 19 I HN 0.555 nan 8.210 nan 0.000 0.413 20 Y N 1.821 122.192 120.300 0.119 0.000 2.163 20 Y HA -0.265 4.283 4.550 -0.004 0.000 0.288 20 Y C 2.780 178.742 175.900 0.102 0.000 1.136 20 Y CA 1.949 60.134 58.100 0.141 0.000 1.147 20 Y CB -0.448 38.107 38.460 0.158 0.000 0.987 20 Y HN 0.123 nan 8.280 nan 0.000 0.509 21 Q N 0.563 120.355 119.800 -0.014 0.000 2.226 21 Q HA -0.149 4.189 4.340 -0.003 0.000 0.204 21 Q C 1.527 177.484 176.000 -0.072 0.000 0.975 21 Q CA 1.953 57.697 55.803 -0.099 0.000 0.866 21 Q CB -0.308 28.433 28.738 0.005 0.000 0.915 21 Q HN 0.488 nan 8.270 nan 0.000 0.440 22 D N -0.400 119.984 120.400 -0.028 0.000 2.117 22 D HA -0.133 4.505 4.640 -0.003 0.000 0.197 22 D C 1.698 178.010 176.300 0.020 0.000 0.987 22 D CA 1.093 55.096 54.000 0.005 0.000 0.829 22 D CB -0.158 40.645 40.800 0.004 0.000 0.961 22 D HN 0.341 nan 8.370 nan 0.000 0.460 23 I N 0.631 121.188 120.570 -0.021 0.000 2.286 23 I HA -0.233 3.935 4.170 -0.003 0.000 0.248 23 I C 2.431 178.509 176.117 -0.065 0.000 1.115 23 I CA 0.979 62.268 61.300 -0.017 0.000 1.392 23 I CB -0.080 37.927 38.000 0.012 0.000 1.065 23 I HN -0.069 nan 8.210 nan 0.000 0.418 24 R N -0.517 119.884 120.500 -0.165 0.000 2.096 24 R HA -0.214 4.124 4.340 -0.003 0.000 0.235 24 R C 2.297 178.567 176.300 -0.050 0.000 1.127 24 R CA 1.468 57.481 56.100 -0.144 0.000 0.968 24 R CB -0.557 29.611 30.300 -0.220 0.000 0.861 24 R HN 0.408 nan 8.270 nan 0.000 0.440 25 H N 0.851 119.867 119.070 -0.091 0.000 2.423 25 H HA -0.049 4.505 4.556 -0.002 0.000 0.297 25 H C 1.027 176.321 175.328 -0.056 0.000 1.075 25 H CA 1.507 57.517 56.048 -0.063 0.000 1.342 25 H CB 0.289 30.019 29.762 -0.052 0.000 1.395 25 H HN 0.226 nan 8.280 nan 0.000 0.530 26 E N -0.298 119.890 120.200 -0.020 0.000 2.474 26 E HA 0.257 4.605 4.350 -0.003 0.000 0.195 26 E C 0.290 176.846 176.600 -0.074 0.000 1.039 26 E CA 0.108 56.474 56.400 -0.055 0.000 0.881 26 E CB 0.651 30.362 29.700 0.019 0.000 0.970 26 E HN 0.427 nan 8.360 nan 0.000 0.486 27 A N 1.441 124.221 122.820 -0.067 0.000 2.498 27 A HA 0.154 4.472 4.320 -0.003 0.000 0.239 27 A C 0.518 178.037 177.584 -0.108 0.000 1.068 27 A CA -0.208 51.805 52.037 -0.041 0.000 0.766 27 A CB 0.320 19.318 19.000 -0.003 0.000 1.003 27 A HN 0.087 nan 8.150 nan 0.000 0.497 28 S N 0.660 116.287 115.700 -0.122 0.000 2.580 28 S HA 0.300 4.768 4.470 -0.003 0.000 0.266 28 S C -0.143 174.198 174.600 -0.431 0.000 1.354 28 S CA 0.045 58.025 58.200 -0.367 0.000 1.008 28 S CB 0.473 63.436 63.200 -0.395 0.000 0.898 28 S HN 0.767 nan 8.310 nan 0.000 0.555 29 D N 0.148 120.065 120.400 -0.804 0.000 2.602 29 D HA 0.514 5.152 4.640 -0.003 0.000 0.245 29 D C -1.611 174.161 176.300 -0.881 0.000 1.325 29 D CA -0.376 53.284 54.000 -0.568 0.000 0.952 29 D CB 0.381 41.008 40.800 -0.289 0.000 1.317 29 D HN 0.204 nan 8.370 nan 0.000 0.577 30 F N 2.853 122.462 119.950 -0.568 0.000 2.579 30 F HA 0.586 5.111 4.527 -0.003 0.000 0.324 30 F C -1.671 174.105 175.800 -0.040 0.000 1.058 30 F CA -1.855 55.881 58.000 -0.441 0.000 0.944 30 F CB 1.454 39.999 39.000 -0.759 0.000 1.245 30 F HN 0.082 nan 8.300 nan 0.000 0.477 31 P HA 0.107 nan 4.420 nan 0.000 0.271 31 P C -0.640 176.822 177.300 0.270 0.000 1.218 31 P CA -0.150 63.074 63.100 0.206 0.000 0.780 31 P CB 0.938 32.719 31.700 0.135 0.000 0.901 32 C N 3.146 122.571 119.300 0.208 0.000 2.624 32 C HA 0.265 4.724 4.460 -0.003 0.000 0.263 32 C C 2.115 177.150 174.990 0.076 0.000 1.587 32 C CA -0.336 58.786 59.018 0.173 0.000 1.718 32 C CB -1.369 26.470 27.740 0.166 0.000 3.050 32 C HN 0.679 nan 8.230 nan 0.000 0.517 33 R N 0.657 121.196 120.500 0.064 0.000 2.094 33 R HA -0.133 4.205 4.340 -0.003 0.000 0.239 33 R C 2.012 178.289 176.300 -0.038 0.000 1.137 33 R CA 1.691 57.801 56.100 0.017 0.000 0.943 33 R CB -0.399 29.916 30.300 0.025 0.000 0.850 33 R HN 0.464 nan 8.270 nan 0.000 0.433 34 V N 1.114 121.006 119.914 -0.037 0.000 2.287 34 V HA -0.275 3.843 4.120 -0.003 0.000 0.248 34 V C 2.456 178.327 176.094 -0.372 0.000 1.053 34 V CA 2.043 64.270 62.300 -0.122 0.000 1.027 34 V CB -0.900 30.910 31.823 -0.021 0.000 0.646 34 V HN 0.466 nan 8.190 nan 0.000 0.447 35 A N -0.853 121.743 122.820 -0.373 0.000 2.019 35 A HA -0.154 4.164 4.320 -0.003 0.000 0.219 35 A C 2.099 179.475 177.584 -0.346 0.000 1.164 35 A CA 1.392 53.061 52.037 -0.613 0.000 0.644 35 A CB -0.293 18.657 19.000 -0.082 0.000 0.805 35 A HN 0.392 nan 8.150 nan 0.000 0.449 36 K N -0.307 119.988 120.400 -0.175 0.000 2.404 36 K HA 0.275 4.593 4.320 -0.003 0.000 0.194 36 K C 0.055 176.596 176.600 -0.099 0.000 1.023 36 K CA -0.078 56.151 56.287 -0.097 0.000 1.094 36 K CB -0.291 32.189 32.500 -0.033 0.000 0.841 36 K HN 0.469 nan 8.250 nan 0.000 0.523 37 L N 1.966 123.103 121.223 -0.145 0.000 2.453 37 L HA 0.020 4.358 4.340 -0.003 0.000 0.272 37 L C -1.197 175.621 176.870 -0.087 0.000 1.182 37 L CA -1.232 53.545 54.840 -0.104 0.000 0.858 37 L CB 0.268 42.258 42.059 -0.114 0.000 1.120 37 L HN -0.123 nan 8.230 nan 0.000 0.474 38 P HA -0.232 nan 4.420 nan 0.000 0.217 38 P C 1.162 178.445 177.300 -0.028 0.000 1.151 38 P CA 1.421 64.502 63.100 -0.031 0.000 0.849 38 P CB 0.075 31.765 31.700 -0.018 0.000 0.787 39 K N -1.412 118.969 120.400 -0.032 0.000 2.283 39 K HA -0.053 4.265 4.320 -0.003 0.000 0.202 39 K C 1.037 177.631 176.600 -0.011 0.000 1.048 39 K CA 1.320 57.598 56.287 -0.015 0.000 0.948 39 K CB -0.514 31.980 32.500 -0.009 0.000 0.742 39 K HN 0.077 nan 8.250 nan 0.000 0.458 40 N N 1.261 119.925 118.700 -0.060 0.000 2.230 40 N HA 0.011 4.749 4.740 -0.003 0.000 0.202 40 N C 0.822 176.322 175.510 -0.017 0.000 1.119 40 N CA 0.168 53.186 53.050 -0.053 0.000 0.851 40 N CB 0.623 38.918 38.487 -0.321 0.000 0.990 40 N HN 0.327 nan 8.380 nan 0.000 0.497 41 K N 1.878 122.268 120.400 -0.017 0.000 2.044 41 K HA -0.164 4.154 4.320 -0.003 0.000 0.210 41 K C 1.122 177.738 176.600 0.027 0.000 1.049 41 K CA 1.658 57.945 56.287 0.000 0.000 0.927 41 K CB 0.076 32.576 32.500 -0.000 0.000 0.713 41 K HN 0.184 nan 8.250 nan 0.000 0.443 42 N N 0.190 118.913 118.700 0.038 0.000 2.449 42 N HA -0.071 4.667 4.740 -0.003 0.000 0.191 42 N C 0.561 176.113 175.510 0.070 0.000 1.161 42 N CA 0.458 53.533 53.050 0.042 0.000 0.863 42 N CB 0.100 38.608 38.487 0.037 0.000 0.980 42 N HN 0.182 nan 8.380 nan 0.000 0.458 43 R N -0.720 119.853 120.500 0.123 0.000 2.362 43 R HA 0.238 4.576 4.340 -0.003 0.000 0.227 43 R C -0.512 175.887 176.300 0.165 0.000 0.905 43 R CA -0.176 56.033 56.100 0.181 0.000 1.067 43 R CB 0.141 30.634 30.300 0.322 0.000 1.078 43 R HN 0.184 nan 8.270 nan 0.000 0.516 44 N N 0.841 119.611 118.700 0.116 0.000 2.372 44 N HA 0.116 4.855 4.740 -0.003 0.000 0.285 44 N C 0.162 175.653 175.510 -0.032 0.000 1.008 44 N CA -0.205 52.892 53.050 0.079 0.000 0.880 44 N CB 2.217 40.771 38.487 0.111 0.000 1.239 44 N HN 0.030 nan 8.380 nan 0.000 0.484 45 R N 1.984 122.410 120.500 -0.123 0.000 2.093 45 R HA 0.016 4.354 4.340 -0.003 0.000 0.224 45 R C -0.380 175.619 176.300 -0.501 0.000 1.101 45 R CA 1.256 57.139 56.100 -0.362 0.000 0.979 45 R CB 0.213 30.199 30.300 -0.522 0.000 0.877 45 R HN 0.469 nan 8.270 nan 0.000 0.441 46 Y N -0.323 119.992 120.300 0.024 0.000 2.376 46 Y HA 0.329 4.877 4.550 -0.003 0.000 0.340 46 Y C 0.818 176.739 175.900 0.034 0.000 0.965 46 Y CA -1.104 57.014 58.100 0.029 0.000 1.078 46 Y CB 1.554 40.030 38.460 0.027 0.000 1.193 46 Y HN -0.149 nan 8.280 nan 0.000 0.452 47 R N 0.785 121.402 120.500 0.195 0.000 2.105 47 R HA -0.146 4.192 4.340 -0.003 0.000 0.239 47 R C -0.148 176.221 176.300 0.114 0.000 1.135 47 R CA 1.930 58.102 56.100 0.120 0.000 0.967 47 R CB 0.129 30.487 30.300 0.097 0.000 0.861 47 R HN 0.746 nan 8.270 nan 0.000 0.442 48 D N -0.067 120.412 120.400 0.132 0.000 2.336 48 D HA 0.088 4.726 4.640 -0.003 0.000 0.228 48 D C -0.696 175.654 176.300 0.083 0.000 1.120 48 D CA 0.234 54.288 54.000 0.090 0.000 0.839 48 D CB 0.914 41.754 40.800 0.067 0.000 0.932 48 D HN -0.042 nan 8.370 nan 0.000 0.509 49 V N 0.740 120.724 119.914 0.117 0.000 2.445 49 V HA 0.306 4.424 4.120 -0.003 0.000 0.283 49 V C -0.280 175.861 176.094 0.079 0.000 1.014 49 V CA -0.459 61.893 62.300 0.088 0.000 0.852 49 V CB 1.725 33.628 31.823 0.133 0.000 1.021 49 V HN -0.113 nan 8.190 nan 0.000 0.435 50 S N 5.883 121.597 115.700 0.024 0.000 2.599 50 S HA 0.734 5.202 4.470 -0.003 0.000 0.287 50 S C -2.924 171.633 174.600 -0.071 0.000 1.105 50 S CA -1.146 57.076 58.200 0.035 0.000 0.899 50 S CB 3.019 66.259 63.200 0.067 0.000 1.100 50 S HN 0.566 nan 8.310 nan 0.000 0.482 51 P HA 0.424 nan 4.420 nan 0.000 0.282 51 P C -0.991 176.290 177.300 -0.032 0.000 1.249 51 P CA -0.495 62.548 63.100 -0.094 0.000 0.806 51 P CB 0.323 32.026 31.700 0.006 0.000 0.984 52 F N 1.160 121.135 119.950 0.041 0.000 2.490 52 F HA 0.041 4.566 4.527 -0.003 0.000 0.336 52 F C 1.974 177.762 175.800 -0.020 0.000 1.178 52 F CA 0.156 58.178 58.000 0.038 0.000 1.301 52 F CB -0.327 38.671 39.000 -0.003 0.000 1.175 52 F HN 0.321 nan 8.300 nan 0.000 0.593 53 D N 0.011 120.561 120.400 0.249 0.000 2.097 53 D HA -0.203 4.435 4.640 -0.003 0.000 0.197 53 D C 2.057 178.407 176.300 0.084 0.000 0.984 53 D CA 1.986 56.072 54.000 0.142 0.000 0.826 53 D CB -0.451 40.427 40.800 0.130 0.000 0.973 53 D HN 0.779 nan 8.370 nan 0.000 0.460 54 H N 0.385 119.477 119.070 0.038 0.000 2.489 54 H HA -0.009 4.545 4.556 -0.003 0.000 0.295 54 H C 1.086 176.433 175.328 0.032 0.000 1.082 54 H CA 1.768 57.791 56.048 -0.041 0.000 1.295 54 H CB -0.125 29.488 29.762 -0.248 0.000 1.380 54 H HN 0.031 nan 8.280 nan 0.000 0.548 55 S N -0.122 115.315 115.700 -0.439 0.000 2.952 55 S HA 0.197 4.665 4.470 -0.003 0.000 0.251 55 S C 0.329 174.900 174.600 -0.049 0.000 1.021 55 S CA -0.895 57.191 58.200 -0.190 0.000 1.067 55 S CB -0.026 63.050 63.200 -0.206 0.000 1.002 55 S HN 0.648 nan 8.310 nan 0.000 0.574 56 R N 0.958 121.446 120.500 -0.021 0.000 2.490 56 R HA 0.503 4.841 4.340 -0.003 0.000 0.278 56 R C -0.394 175.902 176.300 -0.007 0.000 1.069 56 R CA -0.746 55.352 56.100 -0.003 0.000 1.080 56 R CB 0.360 30.691 30.300 0.051 0.000 1.030 56 R HN 0.146 nan 8.270 nan 0.000 0.491 57 I N 3.036 123.580 120.570 -0.044 0.000 2.379 57 I HA 0.113 4.281 4.170 -0.003 0.000 0.290 57 I C 0.281 176.370 176.117 -0.046 0.000 1.063 57 I CA -0.242 61.030 61.300 -0.047 0.000 1.351 57 I CB 0.805 38.748 38.000 -0.095 0.000 1.410 57 I HN 0.628 nan 8.210 nan 0.000 0.505 58 K N 6.532 126.940 120.400 0.014 0.000 2.234 58 K HA 0.464 4.782 4.320 -0.003 0.000 0.282 58 K C -0.294 176.349 176.600 0.071 0.000 1.039 58 K CA -0.580 55.730 56.287 0.040 0.000 0.928 58 K CB 1.311 33.853 32.500 0.071 0.000 1.039 58 K HN 0.415 nan 8.250 nan 0.000 0.470 59 L N 2.763 123.996 121.223 0.017 0.000 2.452 59 L HA 0.074 4.413 4.340 -0.003 0.000 0.267 59 L C 1.056 178.035 176.870 0.181 0.000 1.188 59 L CA -0.103 54.747 54.840 0.017 0.000 0.821 59 L CB 0.315 42.333 42.059 -0.069 0.000 1.102 59 L HN 0.705 nan 8.230 nan 0.000 0.470 60 H N 0.696 119.765 119.070 -0.002 0.000 2.645 60 H HA 0.051 4.605 4.556 -0.003 0.000 0.300 60 H C -0.280 175.056 175.328 0.013 0.000 1.065 60 H CA -0.502 55.554 56.048 0.014 0.000 1.173 60 H CB 0.148 29.932 29.762 0.037 0.000 1.383 60 H HN 0.545 nan 8.280 nan 0.000 0.566 61 Q N -0.166 119.699 119.800 0.109 0.000 2.248 61 Q HA 0.263 4.601 4.340 -0.003 0.000 0.263 61 Q C 0.056 176.080 176.000 0.040 0.000 1.007 61 Q CA -0.751 55.090 55.803 0.063 0.000 0.877 61 Q CB 1.566 30.329 28.738 0.042 0.000 1.315 61 Q HN 0.255 nan 8.270 nan 0.000 0.454 62 E N 0.289 120.508 120.200 0.032 0.000 2.442 62 E HA -0.106 4.242 4.350 -0.003 0.000 0.195 62 E C 0.587 177.199 176.600 0.020 0.000 1.030 62 E CA 0.200 56.614 56.400 0.022 0.000 0.869 62 E CB 0.311 30.022 29.700 0.019 0.000 0.857 62 E HN 0.645 nan 8.360 nan 0.000 0.505 63 D N 1.282 121.695 120.400 0.022 0.000 2.087 63 D HA -0.102 4.536 4.640 -0.003 0.000 0.210 63 D C 0.456 176.766 176.300 0.016 0.000 0.973 63 D CA 0.932 54.944 54.000 0.021 0.000 0.882 63 D CB 0.254 41.071 40.800 0.027 0.000 1.019 63 D HN -0.016 nan 8.370 nan 0.000 0.450 64 N N 0.296 118.999 118.700 0.006 0.000 2.504 64 N HA 0.043 4.781 4.740 -0.003 0.000 0.280 64 N C -0.951 174.548 175.510 -0.017 0.000 1.052 64 N CA -0.367 52.685 53.050 0.005 0.000 0.887 64 N CB 1.589 40.079 38.487 0.005 0.000 1.323 64 N HN 0.006 nan 8.380 nan 0.000 0.509 65 D N 2.048 122.459 120.400 0.018 0.000 2.328 65 D HA -0.051 4.587 4.640 -0.003 0.000 0.226 65 D C 0.103 176.410 176.300 0.012 0.000 1.066 65 D CA 0.030 54.037 54.000 0.011 0.000 0.861 65 D CB -0.449 40.375 40.800 0.040 0.000 0.912 65 D HN 0.393 nan 8.370 nan 0.000 0.521 66 Y N 0.962 121.203 120.300 -0.099 0.000 2.309 66 Y HA 0.469 5.017 4.550 -0.003 0.000 0.327 66 Y C -0.372 175.454 175.900 -0.124 0.000 1.172 66 Y CA -0.888 57.159 58.100 -0.088 0.000 1.280 66 Y CB 0.562 38.988 38.460 -0.058 0.000 1.234 66 Y HN 0.026 nan 8.280 nan 0.000 0.512 67 I N 5.730 125.572 120.570 -1.214 0.000 2.753 67 I HA 0.179 4.347 4.170 -0.003 0.000 0.291 67 I C -1.470 174.021 176.117 -1.043 0.000 1.425 67 I CA -0.772 59.976 61.300 -0.921 0.000 1.039 67 I CB 1.528 39.279 38.000 -0.415 0.000 1.349 67 I HN 0.667 nan 8.210 nan 0.000 0.430 68 N N 6.380 124.680 118.700 -0.668 0.000 2.605 68 N HA 0.431 5.170 4.740 -0.003 0.000 0.282 68 N C -1.109 174.282 175.510 -0.198 0.000 1.206 68 N CA 0.389 53.258 53.050 -0.302 0.000 1.074 68 N CB 0.192 38.636 38.487 -0.071 0.000 1.434 68 N HN 0.648 nan 8.380 nan 0.000 0.506 69 A N 1.625 124.326 122.820 -0.197 0.000 2.517 69 A HA 0.589 4.907 4.320 -0.003 0.000 0.297 69 A C -0.899 176.629 177.584 -0.092 0.000 1.050 69 A CA -0.666 51.292 52.037 -0.132 0.000 0.694 69 A CB 1.153 20.056 19.000 -0.162 0.000 1.277 69 A HN 0.344 nan 8.150 nan 0.000 0.400 70 S N 0.690 116.355 115.700 -0.057 0.000 2.532 70 S HA 0.632 5.101 4.470 -0.003 0.000 0.301 70 S C -0.821 173.781 174.600 0.003 0.000 1.083 70 S CA -0.524 57.662 58.200 -0.023 0.000 1.025 70 S CB 1.561 64.752 63.200 -0.016 0.000 1.056 70 S HN 1.124 nan 8.310 nan 0.000 0.494 71 L N 3.353 124.588 121.223 0.020 0.000 2.259 71 L HA 0.547 4.885 4.340 -0.003 0.000 0.288 71 L C -1.313 175.536 176.870 -0.033 0.000 1.051 71 L CA -0.363 54.477 54.840 -0.000 0.000 0.824 71 L CB -0.243 41.810 42.059 -0.010 0.000 1.206 71 L HN 0.497 nan 8.230 nan 0.000 0.429 72 I N 5.323 125.864 120.570 -0.047 0.000 2.347 72 I HA 0.215 4.383 4.170 -0.003 0.000 0.294 72 I C 0.403 176.290 176.117 -0.384 0.000 1.090 72 I CA 0.289 61.458 61.300 -0.218 0.000 1.314 72 I CB 0.321 38.335 38.000 0.024 0.000 1.423 72 I HN 0.534 nan 8.210 nan 0.000 0.503 73 K N 7.250 127.095 120.400 -0.925 0.000 2.299 73 K HA 0.360 4.678 4.320 -0.003 0.000 0.268 73 K C -0.696 175.635 176.600 -0.449 0.000 1.075 73 K CA -0.627 55.337 56.287 -0.538 0.000 0.936 73 K CB 0.459 32.741 32.500 -0.364 0.000 1.228 73 K HN 0.350 nan 8.250 nan 0.000 0.454 74 M N 3.930 123.423 119.600 -0.179 0.000 2.557 74 M HA 0.036 4.514 4.480 -0.003 0.000 0.328 74 M C 1.004 177.296 176.300 -0.013 0.000 1.423 74 M CA 0.292 55.571 55.300 -0.035 0.000 1.418 74 M CB 0.091 32.732 32.600 0.069 0.000 1.381 74 M HN 0.707 nan 8.290 nan 0.000 0.467 75 E N 2.571 122.781 120.200 0.018 0.000 2.033 75 E HA -0.264 4.085 4.350 -0.003 0.000 0.199 75 E C 1.524 178.140 176.600 0.026 0.000 1.011 75 E CA 2.081 58.498 56.400 0.029 0.000 0.815 75 E CB 0.172 29.913 29.700 0.069 0.000 0.755 75 E HN 0.764 nan 8.360 nan 0.000 0.451 76 E N -0.446 119.779 120.200 0.043 0.000 2.118 76 E HA -0.198 4.150 4.350 -0.003 0.000 0.195 76 E C 1.647 178.260 176.600 0.021 0.000 0.992 76 E CA 1.129 57.549 56.400 0.034 0.000 0.804 76 E CB -0.144 29.581 29.700 0.043 0.000 0.741 76 E HN 0.324 nan 8.360 nan 0.000 0.458 77 A N 0.035 122.868 122.820 0.022 0.000 2.218 77 A HA -0.003 4.315 4.320 -0.003 0.000 0.209 77 A C 0.426 178.000 177.584 -0.018 0.000 1.168 77 A CA 0.191 52.234 52.037 0.010 0.000 0.804 77 A CB 0.234 19.250 19.000 0.028 0.000 0.834 77 A HN 0.284 nan 8.150 nan 0.000 0.482 78 Q N -1.463 118.321 119.800 -0.026 0.000 2.452 78 Q HA -0.200 4.139 4.340 -0.003 0.000 0.318 78 Q C -0.178 175.766 176.000 -0.094 0.000 1.386 78 Q CA 1.494 57.267 55.803 -0.051 0.000 0.872 78 Q CB -1.405 27.308 28.738 -0.041 0.000 1.151 78 Q HN 0.799 nan 8.270 nan 0.000 0.417 79 R N -0.845 119.579 120.500 -0.127 0.000 2.604 79 R HA 0.650 4.988 4.340 -0.003 0.000 0.281 79 R C -1.209 174.896 176.300 -0.326 0.000 1.020 79 R CA -0.234 55.713 56.100 -0.254 0.000 0.899 79 R CB 1.668 31.797 30.300 -0.285 0.000 1.205 79 R HN 0.041 nan 8.270 nan 0.000 0.450 80 S N 2.315 117.759 115.700 -0.426 0.000 2.536 80 S HA 0.697 5.165 4.470 -0.003 0.000 0.298 80 S C -1.704 172.616 174.600 -0.467 0.000 1.083 80 S CA -0.475 57.526 58.200 -0.331 0.000 0.995 80 S CB 0.916 64.003 63.200 -0.188 0.000 1.058 80 S HN 0.432 nan 8.310 nan 0.000 0.488 81 Y N 0.534 120.790 120.300 -0.073 0.000 2.492 81 Y HA 0.567 5.115 4.550 -0.003 0.000 0.346 81 Y C -0.417 175.456 175.900 -0.046 0.000 0.997 81 Y CA -0.863 57.219 58.100 -0.030 0.000 1.025 81 Y CB 0.987 39.456 38.460 0.016 0.000 1.263 81 Y HN 0.438 nan 8.280 nan 0.000 0.454 82 I N 4.220 124.857 120.570 0.112 0.000 2.354 82 I HA 0.264 4.433 4.170 -0.003 0.000 0.286 82 I C -1.192 174.953 176.117 0.046 0.000 1.007 82 I CA -0.561 60.757 61.300 0.029 0.000 1.167 82 I CB 0.812 38.783 38.000 -0.047 0.000 1.320 82 I HN 0.346 nan 8.210 nan 0.000 0.458 83 L N 6.246 127.494 121.223 0.040 0.000 2.289 83 L HA 0.571 4.909 4.340 -0.003 0.000 0.285 83 L C 0.234 177.106 176.870 0.003 0.000 1.049 83 L CA 0.295 55.155 54.840 0.033 0.000 0.804 83 L CB 1.673 43.746 42.059 0.023 0.000 1.195 83 L HN 0.497 nan 8.230 nan 0.000 0.428 84 T N 1.604 116.173 114.554 0.025 0.000 2.864 84 T HA 0.504 4.853 4.350 -0.003 0.000 0.299 84 T C -0.932 173.770 174.700 0.004 0.000 1.166 84 T CA -0.702 61.392 62.100 -0.009 0.000 1.007 84 T CB 1.286 70.133 68.868 -0.034 0.000 1.219 84 T HN 0.635 nan 8.240 nan 0.000 0.506 85 Q N 0.947 120.720 119.800 -0.045 0.000 2.396 85 Q HA 0.606 4.944 4.340 -0.003 0.000 0.221 85 Q C 0.564 176.451 176.000 -0.189 0.000 1.025 85 Q CA -0.911 54.867 55.803 -0.042 0.000 0.946 85 Q CB 0.128 28.846 28.738 -0.033 0.000 1.224 85 Q HN 0.722 nan 8.270 nan 0.000 0.539 86 G N 1.495 110.205 108.800 -0.151 0.000 2.354 86 G HA2 0.329 4.288 3.960 -0.003 0.000 0.266 86 G HA3 0.329 4.288 3.960 -0.003 0.000 0.266 86 G C -2.375 172.308 174.900 -0.361 0.000 1.242 86 G CA -1.182 43.716 45.100 -0.337 0.000 0.923 86 G HN 0.423 nan 8.290 nan 0.000 0.476 87 P HA -0.031 nan 4.420 nan 0.000 0.263 87 P C 0.123 177.297 177.300 -0.210 0.000 1.168 87 P CA 0.361 63.204 63.100 -0.429 0.000 0.759 87 P CB 0.555 31.843 31.700 -0.687 0.000 0.782 88 L N 6.382 127.516 121.223 -0.150 0.000 2.416 88 L HA 0.290 4.628 4.340 -0.003 0.000 0.262 88 L C -1.125 175.706 176.870 -0.065 0.000 1.093 88 L CA -2.029 52.755 54.840 -0.095 0.000 0.801 88 L CB 0.613 42.623 42.059 -0.080 0.000 1.191 88 L HN 0.289 nan 8.230 nan 0.000 0.459 89 P HA -0.193 nan 4.420 nan 0.000 0.217 89 P C 0.684 177.971 177.300 -0.021 0.000 1.151 89 P CA 1.412 64.504 63.100 -0.013 0.000 0.849 89 P CB -0.028 31.665 31.700 -0.013 0.000 0.787 90 N N -1.852 116.820 118.700 -0.046 0.000 2.412 90 N HA -0.021 4.717 4.740 -0.003 0.000 0.184 90 N C 0.758 176.137 175.510 -0.220 0.000 1.101 90 N CA 1.201 54.204 53.050 -0.079 0.000 0.881 90 N CB -0.902 37.565 38.487 -0.034 0.000 0.969 90 N HN 0.201 nan 8.380 nan 0.000 0.459 91 T N -3.845 110.586 114.554 -0.205 0.000 3.129 91 T HA 0.229 4.577 4.350 -0.003 0.000 0.267 91 T C 1.546 176.086 174.700 -0.267 0.000 1.018 91 T CA -0.339 61.567 62.100 -0.324 0.000 0.903 91 T CB -0.827 68.009 68.868 -0.053 0.000 1.067 91 T HN 0.114 nan 8.240 nan 0.000 0.549 92 C N 1.572 120.760 119.300 -0.188 0.000 2.435 92 C HA 0.171 4.629 4.460 -0.003 0.000 0.279 92 C C 3.008 177.793 174.990 -0.342 0.000 1.321 92 C CA 0.744 59.663 59.018 -0.165 0.000 1.752 92 C CB -1.346 26.459 27.740 0.108 0.000 1.959 92 C HN 0.779 nan 8.230 nan 0.000 0.500 93 G N -0.469 108.174 108.800 -0.263 0.000 2.394 93 G HA2 -0.163 3.796 3.960 -0.003 0.000 0.214 93 G HA3 -0.163 3.796 3.960 -0.003 0.000 0.214 93 G C 1.118 175.988 174.900 -0.051 0.000 1.176 93 G CA 0.666 45.658 45.100 -0.181 0.000 0.786 93 G HN 0.714 nan 8.290 nan 0.000 0.533 94 H N -1.012 118.016 119.070 -0.069 0.000 2.319 94 H HA -0.117 4.437 4.556 -0.003 0.000 0.299 94 H C 2.262 177.493 175.328 -0.162 0.000 1.092 94 H CA 1.227 57.221 56.048 -0.091 0.000 1.302 94 H CB -0.202 29.507 29.762 -0.090 0.000 1.373 94 H HN 0.359 nan 8.280 nan 0.000 0.497 95 F N 0.445 120.239 119.950 -0.259 0.000 2.126 95 F HA -0.259 4.266 4.527 -0.003 0.000 0.299 95 F C 1.592 177.055 175.800 -0.562 0.000 1.096 95 F CA 1.474 59.169 58.000 -0.509 0.000 1.255 95 F CB -0.346 38.179 39.000 -0.790 0.000 0.997 95 F HN 0.124 nan 8.300 nan 0.000 0.479 96 W N 0.602 121.821 121.300 -0.135 0.000 2.584 96 W HA 0.005 4.664 4.660 -0.003 0.000 0.264 96 W C 2.469 178.938 176.519 -0.083 0.000 1.264 96 W CA 0.821 58.087 57.345 -0.132 0.000 1.306 96 W CB -0.355 29.018 29.460 -0.145 0.000 1.110 96 W HN 0.095 nan 8.180 nan 0.000 0.606 97 E N 0.863 121.101 120.200 0.062 0.000 2.028 97 E HA -0.281 4.067 4.350 -0.003 0.000 0.191 97 E C 2.137 178.727 176.600 -0.016 0.000 0.988 97 E CA 1.593 58.030 56.400 0.061 0.000 0.799 97 E CB -0.333 29.386 29.700 0.032 0.000 0.755 97 E HN 0.265 nan 8.360 nan 0.000 0.447 98 M N 0.514 120.014 119.600 -0.166 0.000 2.073 98 M HA -0.212 4.266 4.480 -0.003 0.000 0.258 98 M C 2.158 178.315 176.300 -0.239 0.000 1.070 98 M CA 1.821 56.968 55.300 -0.254 0.000 1.103 98 M CB -0.172 32.205 32.600 -0.372 0.000 1.321 98 M HN 0.070 nan 8.290 nan 0.000 0.405 99 V N 0.105 119.830 119.914 -0.315 0.000 2.282 99 V HA -0.335 3.783 4.120 -0.003 0.000 0.249 99 V C 2.163 178.247 176.094 -0.017 0.000 1.057 99 V CA 2.417 64.599 62.300 -0.198 0.000 1.032 99 V CB -1.295 30.449 31.823 -0.131 0.000 0.645 99 V HN 0.794 nan 8.190 nan 0.000 0.447 100 W N 1.296 122.571 121.300 -0.040 0.000 2.378 100 W HA -0.141 4.517 4.660 -0.003 0.000 0.313 100 W C 2.384 178.861 176.519 -0.070 0.000 1.197 100 W CA 2.028 59.367 57.345 -0.010 0.000 1.304 100 W CB -0.274 29.202 29.460 0.027 0.000 1.148 100 W HN 0.380 nan 8.180 nan 0.000 0.494 101 E N -0.106 120.139 120.200 0.074 0.000 2.110 101 E HA -0.251 4.097 4.350 -0.003 0.000 0.193 101 E C 1.974 178.465 176.600 -0.182 0.000 0.988 101 E CA 1.094 57.419 56.400 -0.125 0.000 0.804 101 E CB -0.323 29.072 29.700 -0.509 0.000 0.745 101 E HN 0.199 nan 8.360 nan 0.000 0.458 102 Q N 0.383 120.078 119.800 -0.175 0.000 2.435 102 Q HA 0.002 4.340 4.340 -0.003 0.000 0.207 102 Q C 0.064 175.986 176.000 -0.131 0.000 0.956 102 Q CA 0.451 56.174 55.803 -0.133 0.000 0.917 102 Q CB 0.176 28.831 28.738 -0.138 0.000 0.997 102 Q HN 0.238 nan 8.270 nan 0.000 0.497 103 K N 0.152 120.436 120.400 -0.193 0.000 3.167 103 K HA -0.091 4.228 4.320 -0.003 0.000 0.272 103 K C -0.580 175.941 176.600 -0.133 0.000 1.137 103 K CA 0.300 56.460 56.287 -0.212 0.000 0.800 103 K CB -2.096 30.314 32.500 -0.149 0.000 1.253 103 K HN 0.034 nan 8.250 nan 0.000 0.497 104 S N 0.154 115.779 115.700 -0.125 0.000 2.576 104 S HA 0.241 4.709 4.470 -0.003 0.000 0.276 104 S C 1.277 175.821 174.600 -0.093 0.000 1.339 104 S CA -0.445 57.704 58.200 -0.085 0.000 1.039 104 S CB 1.696 64.847 63.200 -0.081 0.000 0.902 104 S HN 0.475 nan 8.310 nan 0.000 0.516 105 R N 1.650 122.072 120.500 -0.129 0.000 2.221 105 R HA 0.297 4.635 4.340 -0.003 0.000 0.195 105 R C 0.672 176.945 176.300 -0.044 0.000 0.956 105 R CA 0.712 56.677 56.100 -0.226 0.000 1.064 105 R CB -0.183 29.706 30.300 -0.685 0.000 1.049 105 R HN 0.666 nan 8.270 nan 0.000 0.534 106 G N -0.414 108.405 108.800 0.032 0.000 2.533 106 G HA2 0.599 4.557 3.960 -0.003 0.000 0.304 106 G HA3 0.599 4.557 3.960 -0.003 0.000 0.304 106 G C -1.683 173.329 174.900 0.187 0.000 1.263 106 G CA -0.526 44.683 45.100 0.182 0.000 0.964 106 G HN 0.009 nan 8.290 nan 0.000 0.479 107 V N 0.650 120.726 119.914 0.269 0.000 2.569 107 V HA 0.406 4.524 4.120 -0.003 0.000 0.301 107 V C -0.557 175.634 176.094 0.162 0.000 1.044 107 V CA -0.642 61.810 62.300 0.253 0.000 0.874 107 V CB 1.861 33.953 31.823 0.450 0.000 1.002 107 V HN 0.572 nan 8.190 nan 0.000 0.424 108 V N 5.985 125.934 119.914 0.059 0.000 2.311 108 V HA 0.435 4.553 4.120 -0.003 0.000 0.275 108 V C 0.035 175.982 176.094 -0.245 0.000 1.022 108 V CA -0.256 61.995 62.300 -0.082 0.000 0.830 108 V CB 1.370 33.013 31.823 -0.301 0.000 1.012 108 V HN 0.905 nan 8.190 nan 0.000 0.452 109 M N 5.551 124.951 119.600 -0.334 0.000 2.113 109 M HA 0.460 4.938 4.480 -0.003 0.000 0.352 109 M C -0.123 176.011 176.300 -0.277 0.000 1.170 109 M CA -0.252 54.717 55.300 -0.553 0.000 1.053 109 M CB 0.860 33.098 32.600 -0.604 0.000 1.601 109 M HN 0.563 nan 8.290 nan 0.000 0.459 110 L N 5.236 126.235 121.223 -0.373 0.000 2.818 110 L HA 0.287 4.626 4.340 -0.003 0.000 0.243 110 L C -0.000 176.777 176.870 -0.154 0.000 1.185 110 L CA -0.381 54.309 54.840 -0.250 0.000 0.988 110 L CB -0.710 41.043 42.059 -0.509 0.000 1.292 110 L HN 0.714 nan 8.230 nan 0.000 0.519 111 N N -0.521 118.158 118.700 -0.035 0.000 2.647 111 N HA 0.420 5.158 4.740 -0.003 0.000 0.266 111 N C -0.889 174.800 175.510 0.297 0.000 1.373 111 N CA -0.868 52.223 53.050 0.069 0.000 0.807 111 N CB 1.696 40.178 38.487 -0.008 0.000 1.513 111 N HN -0.072 nan 8.380 nan 0.000 0.505 112 R N -0.100 120.559 120.500 0.265 0.000 2.536 112 R HA 0.414 4.752 4.340 -0.003 0.000 0.279 112 R C 1.275 177.734 176.300 0.264 0.000 1.001 112 R CA -0.876 55.425 56.100 0.336 0.000 1.027 112 R CB 1.572 31.993 30.300 0.202 0.000 1.096 112 R HN 0.319 nan 8.270 nan 0.000 0.502 113 V N 1.322 121.407 119.914 0.285 0.000 2.324 113 V HA -0.202 3.916 4.120 -0.003 0.000 0.250 113 V C 1.058 177.228 176.094 0.127 0.000 1.060 113 V CA 1.680 64.097 62.300 0.195 0.000 1.042 113 V CB -0.305 31.600 31.823 0.137 0.000 0.650 113 V HN 0.651 nan 8.190 nan 0.000 0.450 114 M N 0.064 119.732 119.600 0.113 0.000 2.243 114 M HA 0.443 4.921 4.480 -0.003 0.000 0.324 114 M C -1.069 175.282 176.300 0.086 0.000 1.031 114 M CA -0.129 55.221 55.300 0.083 0.000 0.949 114 M CB 1.680 34.317 32.600 0.062 0.000 1.615 114 M HN 0.178 nan 8.290 nan 0.000 0.430 115 E N 3.869 124.116 120.200 0.078 0.000 2.293 115 E HA 0.362 4.710 4.350 -0.003 0.000 0.270 115 E C -0.786 175.857 176.600 0.072 0.000 0.879 115 E CA -0.885 55.560 56.400 0.075 0.000 0.756 115 E CB 1.773 31.514 29.700 0.069 0.000 1.208 115 E HN 0.656 nan 8.360 nan 0.000 0.428 116 K N 0.725 121.167 120.400 0.069 0.000 2.960 116 K HA -0.285 4.033 4.320 -0.003 0.000 0.259 116 K C 0.532 177.167 176.600 0.059 0.000 1.025 116 K CA 0.807 57.133 56.287 0.066 0.000 0.756 116 K CB -1.589 30.959 32.500 0.080 0.000 1.221 116 K HN 1.123 nan 8.250 nan 0.000 0.483 117 G N -0.045 108.788 108.800 0.054 0.000 2.147 117 G HA2 -0.312 3.646 3.960 -0.003 0.000 0.244 117 G HA3 -0.312 3.646 3.960 -0.003 0.000 0.244 117 G C -0.180 174.748 174.900 0.047 0.000 1.005 117 G CA 0.532 45.659 45.100 0.046 0.000 0.713 117 G HN 0.660 nan 8.290 nan 0.000 0.515 118 S N -0.893 114.840 115.700 0.056 0.000 2.549 118 S HA 0.699 5.167 4.470 -0.003 0.000 0.280 118 S C -0.100 174.534 174.600 0.057 0.000 1.109 118 S CA -0.928 57.306 58.200 0.056 0.000 0.905 118 S CB 1.022 64.265 63.200 0.071 0.000 1.081 118 S HN 0.516 nan 8.310 nan 0.000 0.477 119 L N 4.908 126.158 121.223 0.045 0.000 2.454 119 L HA 0.324 4.662 4.340 -0.003 0.000 0.284 119 L C 1.210 178.107 176.870 0.045 0.000 1.139 119 L CA 0.348 55.212 54.840 0.040 0.000 0.911 119 L CB 0.231 42.302 42.059 0.021 0.000 1.262 119 L HN 0.733 nan 8.230 nan 0.000 0.453 120 K N 1.305 121.745 120.400 0.067 0.000 2.459 120 K HA 0.090 4.408 4.320 -0.003 0.000 0.193 120 K C 0.358 177.001 176.600 0.071 0.000 1.030 120 K CA 0.247 56.581 56.287 0.078 0.000 1.026 120 K CB 0.223 32.776 32.500 0.089 0.000 0.809 120 K HN 0.621 nan 8.250 nan 0.000 0.504 121 C N -0.832 118.512 119.300 0.074 0.000 3.292 121 C HA 0.604 5.062 4.460 -0.003 0.000 0.368 121 C C -0.874 174.169 174.990 0.088 0.000 1.141 121 C CA -0.979 58.089 59.018 0.084 0.000 1.194 121 C CB 0.700 28.555 27.740 0.193 0.000 1.533 121 C HN 0.409 nan 8.230 nan 0.000 0.532 122 A N 2.718 125.582 122.820 0.072 0.000 2.346 122 A HA 0.552 4.870 4.320 -0.003 0.000 0.252 122 A C 0.072 177.715 177.584 0.098 0.000 1.089 122 A CA 0.094 52.170 52.037 0.065 0.000 0.797 122 A CB 0.232 19.261 19.000 0.048 0.000 1.047 122 A HN 1.060 nan 8.150 nan 0.000 0.494 123 Q N 0.849 120.619 119.800 -0.050 0.000 2.678 123 Q HA 0.281 4.619 4.340 -0.003 0.000 0.222 123 Q C -0.195 175.697 176.000 -0.180 0.000 1.281 123 Q CA 0.175 55.788 55.803 -0.317 0.000 0.994 123 Q CB -0.546 27.980 28.738 -0.353 0.000 1.452 123 Q HN 0.711 nan 8.270 nan 0.000 0.570 124 Y N 0.860 121.163 120.300 0.005 0.000 2.490 124 Y HA 0.282 4.830 4.550 -0.003 0.000 0.281 124 Y C -0.478 175.755 175.900 0.555 0.000 1.174 124 Y CA -1.053 57.205 58.100 0.264 0.000 1.295 124 Y CB -0.315 38.200 38.460 0.092 0.000 1.062 124 Y HN 0.394 nan 8.280 nan 0.000 0.522 125 W N 0.790 121.981 121.300 -0.182 0.000 2.864 125 W HA 0.761 5.419 4.660 -0.003 0.000 0.343 125 W C -3.091 173.348 176.519 -0.134 0.000 1.109 125 W CA -3.226 54.044 57.345 -0.124 0.000 1.192 125 W CB 0.791 30.020 29.460 -0.385 0.000 1.426 125 W HN -0.324 nan 8.180 nan 0.000 0.529 126 P HA 0.057 nan 4.420 nan 0.000 0.271 126 P C -0.409 176.814 177.300 -0.129 0.000 1.216 126 P CA 0.397 63.406 63.100 -0.151 0.000 0.776 126 P CB 1.785 33.436 31.700 -0.082 0.000 0.881 127 Q N 0.982 120.673 119.800 -0.181 0.000 2.352 127 Q HA 0.131 4.469 4.340 -0.003 0.000 0.212 127 Q C 0.162 176.143 176.000 -0.033 0.000 0.888 127 Q CA 0.569 56.315 55.803 -0.095 0.000 0.934 127 Q CB 0.522 29.163 28.738 -0.162 0.000 1.093 127 Q HN 0.480 nan 8.270 nan 0.000 0.523 128 K N 0.081 120.451 120.400 -0.050 0.000 2.443 128 K HA 0.186 4.504 4.320 -0.003 0.000 0.252 128 K C -0.351 176.228 176.600 -0.035 0.000 0.933 128 K CA -0.316 55.950 56.287 -0.035 0.000 0.792 128 K CB 1.888 34.361 32.500 -0.045 0.000 1.185 128 K HN -0.145 nan 8.250 nan 0.000 0.425 129 E N 1.703 121.889 120.200 -0.022 0.000 2.086 129 E HA -0.291 4.057 4.350 -0.003 0.000 0.200 129 E C 1.578 178.157 176.600 -0.036 0.000 1.012 129 E CA 1.972 58.358 56.400 -0.024 0.000 0.812 129 E CB 0.131 29.821 29.700 -0.017 0.000 0.743 129 E HN 0.637 nan 8.360 nan 0.000 0.453 130 E N 1.087 121.266 120.200 -0.036 0.000 2.265 130 E HA -0.174 4.174 4.350 -0.003 0.000 0.196 130 E C 0.313 176.881 176.600 -0.053 0.000 0.996 130 E CA 0.955 57.331 56.400 -0.040 0.000 0.832 130 E CB -0.077 29.602 29.700 -0.035 0.000 0.756 130 E HN 0.082 nan 8.360 nan 0.000 0.491 131 K N 2.581 122.944 120.400 -0.062 0.000 2.432 131 K HA 0.060 4.378 4.320 -0.003 0.000 0.226 131 K C 0.048 176.588 176.600 -0.099 0.000 1.057 131 K CA -0.393 55.846 56.287 -0.080 0.000 1.034 131 K CB 0.698 33.148 32.500 -0.084 0.000 1.561 131 K HN 0.159 nan 8.250 nan 0.000 0.492 132 E N 2.971 123.110 120.200 -0.102 0.000 2.391 132 E HA 0.124 4.472 4.350 -0.003 0.000 0.255 132 E C -0.364 176.129 176.600 -0.178 0.000 1.187 132 E CA -0.085 56.240 56.400 -0.125 0.000 0.941 132 E CB 0.871 30.505 29.700 -0.110 0.000 1.010 132 E HN 0.258 nan 8.360 nan 0.000 0.458 133 M N 0.999 120.453 119.600 -0.243 0.000 2.456 133 M HA 0.480 4.958 4.480 -0.003 0.000 0.324 133 M C -0.507 175.486 176.300 -0.512 0.000 1.124 133 M CA -0.647 54.410 55.300 -0.406 0.000 0.959 133 M CB 1.847 34.141 32.600 -0.510 0.000 1.692 133 M HN 0.375 nan 8.290 nan 0.000 0.444 134 I N 2.676 122.922 120.570 -0.540 0.000 2.439 134 I HA 0.320 4.488 4.170 -0.003 0.000 0.285 134 I C -1.276 174.562 176.117 -0.463 0.000 1.021 134 I CA -0.406 60.648 61.300 -0.409 0.000 1.091 134 I CB 1.298 39.174 38.000 -0.207 0.000 1.242 134 I HN 0.541 nan 8.210 nan 0.000 0.439 135 F N 5.530 125.473 119.950 -0.012 0.000 2.423 135 F HA 0.248 4.773 4.527 -0.003 0.000 0.356 135 F C 1.568 177.373 175.800 0.007 0.000 1.170 135 F CA -0.313 57.700 58.000 0.022 0.000 1.163 135 F CB 0.158 39.208 39.000 0.082 0.000 1.318 135 F HN 0.520 nan 8.300 nan 0.000 0.569 136 E N 1.166 121.421 120.200 0.093 0.000 2.085 136 E HA -0.261 4.087 4.350 -0.003 0.000 0.194 136 E C 1.673 178.323 176.600 0.082 0.000 0.994 136 E CA 1.756 58.191 56.400 0.058 0.000 0.801 136 E CB 0.036 29.751 29.700 0.024 0.000 0.743 136 E HN 0.699 nan 8.360 nan 0.000 0.453 137 D N -0.350 120.116 120.400 0.111 0.000 2.144 137 D HA -0.138 4.501 4.640 -0.003 0.000 0.200 137 D C 1.772 178.140 176.300 0.114 0.000 0.978 137 D CA 1.814 55.876 54.000 0.105 0.000 0.833 137 D CB -0.730 40.134 40.800 0.108 0.000 0.961 137 D HN 0.207 nan 8.370 nan 0.000 0.470 138 T N -4.150 110.489 114.554 0.140 0.000 3.069 138 T HA 0.123 4.471 4.350 -0.003 0.000 0.252 138 T C 0.461 175.200 174.700 0.065 0.000 1.053 138 T CA -0.033 62.133 62.100 0.110 0.000 0.964 138 T CB -0.659 68.283 68.868 0.123 0.000 1.005 138 T HN 0.105 nan 8.240 nan 0.000 0.532 139 N N 0.739 119.482 118.700 0.071 0.000 2.696 139 N HA -0.125 4.613 4.740 -0.003 0.000 0.256 139 N C -1.106 174.395 175.510 -0.016 0.000 1.031 139 N CA 0.371 53.431 53.050 0.017 0.000 0.730 139 N CB -1.720 36.756 38.487 -0.018 0.000 0.894 139 N HN 0.689 nan 8.380 nan 0.000 0.544 140 L N -0.438 120.824 121.223 0.066 0.000 2.393 140 L HA 0.542 4.880 4.340 -0.003 0.000 0.260 140 L C 0.096 177.017 176.870 0.086 0.000 1.002 140 L CA -0.908 53.962 54.840 0.051 0.000 0.818 140 L CB 2.214 44.358 42.059 0.141 0.000 1.369 140 L HN 0.066 nan 8.230 nan 0.000 0.412 141 K N 1.855 122.253 120.400 -0.003 0.000 2.316 141 K HA 0.708 5.026 4.320 -0.003 0.000 0.251 141 K C -1.901 174.655 176.600 -0.074 0.000 0.934 141 K CA -0.688 55.559 56.287 -0.067 0.000 0.802 141 K CB 2.324 34.774 32.500 -0.084 0.000 1.171 141 K HN 0.383 nan 8.250 nan 0.000 0.426 142 L N 2.704 123.845 121.223 -0.136 0.000 2.406 142 L HA 0.487 4.825 4.340 -0.003 0.000 0.272 142 L C -1.462 175.317 176.870 -0.152 0.000 0.980 142 L CA 0.133 54.859 54.840 -0.190 0.000 0.831 142 L CB 2.071 43.951 42.059 -0.298 0.000 1.253 142 L HN 0.631 nan 8.230 nan 0.000 0.406 143 T N 5.037 119.524 114.554 -0.112 0.000 2.856 143 T HA 0.514 4.862 4.350 -0.003 0.000 0.283 143 T C -0.889 173.780 174.700 -0.051 0.000 1.008 143 T CA -0.427 61.626 62.100 -0.077 0.000 0.997 143 T CB 1.631 70.464 68.868 -0.057 0.000 0.992 143 T HN 0.527 nan 8.240 nan 0.000 0.454 144 L N 4.270 125.474 121.223 -0.032 0.000 2.281 144 L HA 0.353 4.691 4.340 -0.003 0.000 0.285 144 L C 0.526 177.391 176.870 -0.007 0.000 1.074 144 L CA -0.047 54.792 54.840 -0.002 0.000 0.817 144 L CB -0.066 42.006 42.059 0.022 0.000 1.168 144 L HN 0.594 nan 8.230 nan 0.000 0.434 145 I N 2.485 123.052 120.570 -0.005 0.000 2.867 145 I HA 0.182 4.350 4.170 -0.003 0.000 0.265 145 I C 0.702 176.817 176.117 -0.002 0.000 1.162 145 I CA 1.026 62.322 61.300 -0.005 0.000 1.471 145 I CB -0.901 37.096 38.000 -0.005 0.000 1.123 145 I HN 0.811 nan 8.210 nan 0.000 0.440 146 S N 0.819 116.520 115.700 0.001 0.000 2.688 146 S HA 0.425 4.893 4.470 -0.003 0.000 0.269 146 S C -1.229 173.374 174.600 0.004 0.000 1.060 146 S CA -0.988 57.213 58.200 0.002 0.000 0.844 146 S CB 1.661 64.860 63.200 -0.002 0.000 1.095 146 S HN 0.292 nan 8.310 nan 0.000 0.466 147 E N 0.069 120.271 120.200 0.004 0.000 2.335 147 E HA 0.570 4.918 4.350 -0.003 0.000 0.280 147 E C -2.115 174.478 176.600 -0.012 0.000 0.918 147 E CA -0.742 55.660 56.400 0.003 0.000 0.765 147 E CB 1.863 31.584 29.700 0.036 0.000 1.218 147 E HN 0.471 nan 8.360 nan 0.000 0.425 148 D N 3.755 124.137 120.400 -0.029 0.000 2.477 148 D HA 0.281 4.919 4.640 -0.003 0.000 0.239 148 D C -0.727 175.515 176.300 -0.096 0.000 1.102 148 D CA -0.439 53.532 54.000 -0.047 0.000 0.901 148 D CB 0.514 41.294 40.800 -0.034 0.000 1.026 148 D HN 0.474 nan 8.370 nan 0.000 0.515 149 I N 3.956 124.471 120.570 -0.093 0.000 2.471 149 I HA 0.151 4.319 4.170 -0.003 0.000 0.286 149 I C 0.788 176.781 176.117 -0.206 0.000 1.079 149 I CA -0.254 60.964 61.300 -0.137 0.000 1.398 149 I CB 0.486 38.440 38.000 -0.077 0.000 1.403 149 I HN 0.082 nan 8.210 nan 0.000 0.530 150 K N 3.576 123.757 120.400 -0.366 0.000 2.313 150 K HA 0.357 4.675 4.320 -0.003 0.000 0.235 150 K C 1.041 177.473 176.600 -0.280 0.000 1.035 150 K CA -0.502 55.545 56.287 -0.399 0.000 0.868 150 K CB 1.514 33.523 32.500 -0.819 0.000 1.232 150 K HN 0.619 nan 8.250 nan 0.000 0.459 151 S N 0.295 115.927 115.700 -0.114 0.000 2.359 151 S HA -0.250 4.218 4.470 -0.003 0.000 0.223 151 S C 1.825 176.457 174.600 0.054 0.000 1.039 151 S CA 2.110 60.324 58.200 0.024 0.000 1.042 151 S CB -0.694 62.593 63.200 0.145 0.000 0.915 151 S HN 0.687 nan 8.310 nan 0.000 0.439 152 Y N 0.890 121.121 120.300 -0.114 0.000 2.444 152 Y HA 0.548 5.096 4.550 -0.003 0.000 0.249 152 Y C 0.391 176.182 175.900 -0.182 0.000 1.134 152 Y CA -1.818 56.200 58.100 -0.137 0.000 1.261 152 Y CB -0.640 37.732 38.460 -0.146 0.000 1.143 152 Y HN 0.530 nan 8.280 nan 0.000 0.523 153 Y N -1.717 118.178 120.300 -0.675 0.000 2.625 153 Y HA 0.840 5.388 4.550 -0.003 0.000 0.338 153 Y C -1.248 174.514 175.900 -0.229 0.000 1.123 153 Y CA -1.831 55.979 58.100 -0.483 0.000 1.046 153 Y CB 1.443 39.582 38.460 -0.535 0.000 1.299 153 Y HN -0.166 nan 8.280 nan 0.000 0.464 154 T N 2.252 116.812 114.554 0.009 0.000 2.886 154 T HA 0.575 4.923 4.350 -0.003 0.000 0.292 154 T C -1.523 173.243 174.700 0.111 0.000 1.012 154 T CA -0.701 61.382 62.100 -0.029 0.000 0.982 154 T CB 1.696 70.563 68.868 -0.002 0.000 1.018 154 T HN 0.610 nan 8.240 nan 0.000 0.451 155 V N 4.243 124.170 119.914 0.023 0.000 2.357 155 V HA 0.510 4.629 4.120 -0.003 0.000 0.284 155 V C 0.102 176.126 176.094 -0.116 0.000 1.018 155 V CA -0.834 61.403 62.300 -0.104 0.000 0.841 155 V CB 1.186 32.960 31.823 -0.081 0.000 0.991 155 V HN 0.687 nan 8.190 nan 0.000 0.437 156 R N 3.367 123.786 120.500 -0.135 0.000 2.532 156 R HA 0.524 4.862 4.340 -0.003 0.000 0.295 156 R C -0.594 175.653 176.300 -0.088 0.000 0.968 156 R CA -0.662 55.401 56.100 -0.062 0.000 0.916 156 R CB 2.272 32.565 30.300 -0.012 0.000 1.124 156 R HN 0.682 nan 8.270 nan 0.000 0.463 157 Q N 3.554 123.324 119.800 -0.050 0.000 2.314 157 Q HA 0.384 4.722 4.340 -0.003 0.000 0.259 157 Q C -1.186 174.804 176.000 -0.017 0.000 0.951 157 Q CA -0.413 55.367 55.803 -0.039 0.000 0.909 157 Q CB 0.986 29.707 28.738 -0.027 0.000 1.236 157 Q HN 0.482 nan 8.270 nan 0.000 0.444 158 L N 2.277 123.494 121.223 -0.009 0.000 2.303 158 L HA 0.589 4.927 4.340 -0.003 0.000 0.266 158 L C -0.449 176.413 176.870 -0.012 0.000 1.011 158 L CA -0.762 54.066 54.840 -0.020 0.000 0.818 158 L CB 2.050 44.085 42.059 -0.039 0.000 1.326 158 L HN 0.617 nan 8.230 nan 0.000 0.435 159 E N 1.811 121.994 120.200 -0.029 0.000 2.216 159 E HA 0.410 4.758 4.350 -0.003 0.000 0.260 159 E C -1.824 174.769 176.600 -0.010 0.000 0.880 159 E CA -0.792 55.609 56.400 0.003 0.000 0.765 159 E CB 2.056 31.760 29.700 0.006 0.000 1.174 159 E HN 0.357 nan 8.360 nan 0.000 0.417 160 L N 4.192 125.453 121.223 0.064 0.000 2.282 160 L HA 0.458 4.796 4.340 -0.003 0.000 0.288 160 L C -0.865 176.126 176.870 0.202 0.000 1.033 160 L CA -0.132 54.772 54.840 0.106 0.000 0.807 160 L CB 1.472 43.678 42.059 0.245 0.000 1.209 160 L HN 0.660 nan 8.230 nan 0.000 0.423 161 E N 3.678 123.903 120.200 0.042 0.000 2.210 161 E HA 0.245 4.594 4.350 -0.003 0.000 0.266 161 E C -1.095 175.333 176.600 -0.286 0.000 0.883 161 E CA -0.749 55.619 56.400 -0.053 0.000 0.761 161 E CB 1.204 30.882 29.700 -0.036 0.000 1.156 161 E HN 0.605 nan 8.360 nan 0.000 0.412 162 N N 5.812 124.180 118.700 -0.553 0.000 2.555 162 N HA 0.077 4.815 4.740 -0.003 0.000 0.244 162 N C 0.897 176.222 175.510 -0.308 0.000 1.114 162 N CA 0.029 52.668 53.050 -0.685 0.000 0.963 162 N CB 0.350 38.192 38.487 -1.074 0.000 1.276 162 N HN 0.705 nan 8.380 nan 0.000 0.510 163 L N 1.574 122.673 121.223 -0.206 0.000 2.351 163 L HA -0.193 4.145 4.340 -0.003 0.000 0.220 163 L C 1.658 178.469 176.870 -0.097 0.000 1.127 163 L CA 1.042 55.810 54.840 -0.118 0.000 0.786 163 L CB -0.390 41.619 42.059 -0.084 0.000 0.914 163 L HN 0.438 nan 8.230 nan 0.000 0.443 164 T N -1.953 112.529 114.554 -0.120 0.000 2.942 164 T HA -0.083 4.266 4.350 -0.003 0.000 0.265 164 T C 1.742 176.409 174.700 -0.055 0.000 1.062 164 T CA 1.679 63.734 62.100 -0.076 0.000 1.139 164 T CB -0.036 68.788 68.868 -0.073 0.000 0.883 164 T HN 0.541 nan 8.240 nan 0.000 0.468 165 T N -1.239 113.272 114.554 -0.072 0.000 3.043 165 T HA 0.197 4.546 4.350 -0.003 0.000 0.272 165 T C 0.551 175.244 174.700 -0.011 0.000 0.990 165 T CA -0.238 61.849 62.100 -0.021 0.000 0.897 165 T CB -0.021 68.858 68.868 0.018 0.000 1.111 165 T HN 0.289 nan 8.240 nan 0.000 0.529 166 Q N 0.463 120.237 119.800 -0.043 0.000 2.481 166 Q HA -0.184 4.154 4.340 -0.003 0.000 0.272 166 Q C -0.273 175.741 176.000 0.023 0.000 1.157 166 Q CA 0.831 56.622 55.803 -0.021 0.000 0.935 166 Q CB -1.609 27.126 28.738 -0.005 0.000 1.338 166 Q HN 0.798 nan 8.270 nan 0.000 0.494 167 E N 1.040 121.266 120.200 0.044 0.000 2.266 167 E HA 0.372 4.720 4.350 -0.003 0.000 0.277 167 E C -0.006 176.763 176.600 0.282 0.000 1.018 167 E CA 0.209 56.728 56.400 0.198 0.000 0.840 167 E CB 0.964 30.882 29.700 0.362 0.000 1.082 167 E HN 0.233 nan 8.360 nan 0.000 0.395 168 T N 1.565 116.297 114.554 0.296 0.000 2.893 168 T HA 0.658 5.006 4.350 -0.003 0.000 0.291 168 T C -0.375 174.480 174.700 0.258 0.000 1.028 168 T CA -0.973 61.297 62.100 0.284 0.000 0.995 168 T CB 1.495 70.445 68.868 0.136 0.000 1.051 168 T HN 0.426 nan 8.240 nan 0.000 0.470 169 R N 0.909 121.558 120.500 0.248 0.000 2.621 169 R HA 0.397 4.735 4.340 -0.003 0.000 0.284 169 R C -0.974 175.371 176.300 0.075 0.000 0.998 169 R CA -0.811 55.348 56.100 0.098 0.000 0.895 169 R CB 2.466 32.747 30.300 -0.030 0.000 1.195 169 R HN 0.857 nan 8.270 nan 0.000 0.450 170 E N 4.236 124.455 120.200 0.033 0.000 2.223 170 E HA 0.163 4.511 4.350 -0.003 0.000 0.282 170 E C -0.572 176.040 176.600 0.020 0.000 1.046 170 E CA -0.364 56.051 56.400 0.025 0.000 0.857 170 E CB 0.653 30.361 29.700 0.014 0.000 1.055 170 E HN 0.308 nan 8.360 nan 0.000 0.409 171 I N 6.274 126.873 120.570 0.048 0.000 2.362 171 I HA 0.238 4.406 4.170 -0.003 0.000 0.289 171 I C -0.090 176.068 176.117 0.068 0.000 0.994 171 I CA -0.744 60.612 61.300 0.095 0.000 1.158 171 I CB 1.086 39.216 38.000 0.217 0.000 1.315 171 I HN 0.581 nan 8.210 nan 0.000 0.451 172 L N 5.845 127.093 121.223 0.041 0.000 2.292 172 L HA 0.334 4.673 4.340 -0.003 0.000 0.284 172 L C 0.319 177.108 176.870 -0.136 0.000 1.065 172 L CA -0.316 54.457 54.840 -0.112 0.000 0.806 172 L CB 0.674 42.664 42.059 -0.115 0.000 1.175 172 L HN 0.519 nan 8.230 nan 0.000 0.431 173 H N 4.412 123.246 119.070 -0.393 0.000 2.595 173 H HA 0.320 4.875 4.556 -0.003 0.000 0.313 173 H C -1.388 173.654 175.328 -0.477 0.000 1.023 173 H CA -0.651 55.218 56.048 -0.298 0.000 1.218 173 H CB 0.831 30.436 29.762 -0.263 0.000 1.403 173 H HN 0.356 nan 8.280 nan 0.000 0.477 174 F N 4.400 124.197 119.950 -0.255 0.000 2.361 174 F HA 0.185 4.710 4.527 -0.003 0.000 0.364 174 F C 0.542 176.317 175.800 -0.042 0.000 1.120 174 F CA -0.476 57.465 58.000 -0.098 0.000 1.102 174 F CB 0.623 39.489 39.000 -0.223 0.000 1.183 174 F HN 0.539 nan 8.300 nan 0.000 0.476 175 H N 3.672 122.789 119.070 0.078 0.000 2.595 175 H HA 0.227 4.781 4.556 -0.003 0.000 0.313 175 H C -1.413 174.007 175.328 0.154 0.000 1.023 175 H CA -0.943 55.109 56.048 0.006 0.000 1.218 175 H CB 0.766 30.472 29.762 -0.093 0.000 1.403 175 H HN 0.628 nan 8.280 nan 0.000 0.477 176 Y N 4.793 125.163 120.300 0.118 0.000 2.425 176 Y HA 0.045 4.593 4.550 -0.003 0.000 0.347 176 Y C 1.044 176.926 175.900 -0.030 0.000 0.976 176 Y CA -0.108 57.890 58.100 -0.170 0.000 1.190 176 Y CB 1.017 39.175 38.460 -0.503 0.000 1.136 176 Y HN 0.716 nan 8.280 nan 0.000 0.517 177 T N -1.522 113.007 114.554 -0.042 0.000 3.069 177 T HA 0.022 4.370 4.350 -0.003 0.000 0.252 177 T C 0.840 175.626 174.700 0.143 0.000 1.053 177 T CA 0.579 62.658 62.100 -0.034 0.000 0.964 177 T CB -0.313 68.431 68.868 -0.206 0.000 1.005 177 T HN 0.628 nan 8.240 nan 0.000 0.532 178 T N -2.650 112.091 114.554 0.312 0.000 3.252 178 T HA 0.247 4.595 4.350 -0.003 0.000 0.286 178 T C -0.480 174.480 174.700 0.433 0.000 1.013 178 T CA -0.781 61.512 62.100 0.321 0.000 0.914 178 T CB -0.292 68.718 68.868 0.237 0.000 1.131 178 T HN 0.376 nan 8.240 nan 0.000 0.529 179 W N 3.990 125.431 121.300 0.235 0.000 2.288 179 W HA 0.484 5.142 4.660 -0.004 0.000 0.325 179 W C -3.020 173.474 176.519 -0.042 0.000 1.019 179 W CA -3.383 53.947 57.345 -0.025 0.000 1.403 179 W CB 0.851 30.143 29.460 -0.280 0.000 1.226 179 W HN 0.085 nan 8.180 nan 0.000 0.391 180 P HA -0.117 nan 4.420 nan 0.000 0.266 180 P C -0.024 177.372 177.300 0.161 0.000 1.193 180 P CA 0.611 63.828 63.100 0.196 0.000 0.770 180 P CB 0.665 32.444 31.700 0.132 0.000 0.836 181 D N 2.440 122.883 120.400 0.071 0.000 2.450 181 D HA -0.055 4.583 4.640 -0.003 0.000 0.247 181 D C 0.511 176.866 176.300 0.092 0.000 1.162 181 D CA 0.301 54.282 54.000 -0.032 0.000 0.879 181 D CB -0.192 40.602 40.800 -0.009 0.000 1.163 181 D HN 0.319 nan 8.370 nan 0.000 0.472 182 F N 0.096 120.006 119.950 -0.067 0.000 2.890 182 F HA -0.251 4.275 4.527 -0.002 0.000 0.346 182 F C 1.345 177.138 175.800 -0.013 0.000 0.660 182 F CA 1.131 59.097 58.000 -0.057 0.000 1.091 182 F CB -1.564 37.407 39.000 -0.048 0.000 1.535 182 F HN 0.412 nan 8.300 nan 0.000 0.314 183 G N -0.486 108.431 108.800 0.196 0.000 2.574 183 G HA2 0.629 4.587 3.960 -0.003 0.000 0.248 183 G HA3 0.629 4.587 3.960 -0.003 0.000 0.248 183 G C -0.401 174.647 174.900 0.247 0.000 1.422 183 G CA 0.112 45.316 45.100 0.173 0.000 1.051 183 G HN 0.787 nan 8.290 nan 0.000 0.560 184 V N -3.467 116.432 119.914 -0.024 0.000 3.007 184 V HA 0.677 4.795 4.120 -0.003 0.000 0.311 184 V C -2.805 172.672 176.094 -1.029 0.000 1.120 184 V CA -2.336 59.669 62.300 -0.493 0.000 0.980 184 V CB 1.623 33.143 31.823 -0.504 0.000 1.033 184 V HN 0.541 nan 8.190 nan 0.000 0.429 185 P HA 0.132 nan 4.420 nan 0.000 0.270 185 P C 0.725 177.602 177.300 -0.707 0.000 1.221 185 P CA 0.168 62.443 63.100 -1.376 0.000 0.788 185 P CB 0.529 31.337 31.700 -1.488 0.000 0.904 186 E N -0.259 119.734 120.200 -0.345 0.000 2.031 186 E HA -0.086 4.262 4.350 -0.003 0.000 0.193 186 E C 0.435 176.968 176.600 -0.112 0.000 0.994 186 E CA 1.344 57.636 56.400 -0.179 0.000 0.800 186 E CB -0.127 29.505 29.700 -0.113 0.000 0.752 186 E HN 0.575 nan 8.360 nan 0.000 0.447 187 S N -1.099 114.568 115.700 -0.055 0.000 2.564 187 S HA 0.238 4.706 4.470 -0.003 0.000 0.274 187 S C -2.378 172.338 174.600 0.193 0.000 1.124 187 S CA -1.450 56.790 58.200 0.068 0.000 0.869 187 S CB 2.245 65.453 63.200 0.014 0.000 1.105 187 S HN -0.241 nan 8.310 nan 0.000 0.472 188 P HA -0.112 nan 4.420 nan 0.000 0.218 188 P C 1.559 178.822 177.300 -0.062 0.000 1.148 188 P CA 1.890 65.013 63.100 0.038 0.000 0.822 188 P CB -0.340 31.171 31.700 -0.315 0.000 0.784 189 A N 1.080 123.826 122.820 -0.124 0.000 1.892 189 A HA -0.220 4.098 4.320 -0.003 0.000 0.218 189 A C 2.480 180.005 177.584 -0.099 0.000 1.188 189 A CA 2.834 54.743 52.037 -0.213 0.000 0.631 189 A CB -1.566 17.434 19.000 0.001 0.000 0.822 189 A HN 0.397 nan 8.150 nan 0.000 0.447 190 S N -1.003 114.679 115.700 -0.029 0.000 2.371 190 S HA -0.130 4.338 4.470 -0.003 0.000 0.224 190 S C 1.805 176.564 174.600 0.264 0.000 1.029 190 S CA 1.252 59.431 58.200 -0.035 0.000 0.978 190 S CB -0.808 62.169 63.200 -0.371 0.000 0.833 190 S HN 0.573 nan 8.310 nan 0.000 0.466 191 F N 2.770 122.811 119.950 0.151 0.000 2.126 191 F HA 0.019 4.545 4.527 -0.003 0.000 0.299 191 F C 1.919 177.857 175.800 0.231 0.000 1.096 191 F CA 1.176 59.321 58.000 0.241 0.000 1.255 191 F CB -0.402 38.666 39.000 0.113 0.000 0.997 191 F HN 0.096 nan 8.300 nan 0.000 0.479 192 L N 0.056 121.250 121.223 -0.048 0.000 2.093 192 L HA -0.212 4.127 4.340 -0.003 0.000 0.208 192 L C 2.228 179.068 176.870 -0.049 0.000 1.085 192 L CA 1.599 56.280 54.840 -0.265 0.000 0.755 192 L CB -0.953 40.549 42.059 -0.929 0.000 0.904 192 L HN 0.247 nan 8.230 nan 0.000 0.435 193 N N 0.425 119.151 118.700 0.044 0.000 2.104 193 N HA -0.279 4.459 4.740 -0.003 0.000 0.190 193 N C 1.767 177.365 175.510 0.148 0.000 1.024 193 N CA 1.442 54.629 53.050 0.227 0.000 0.853 193 N CB -0.208 38.475 38.487 0.327 0.000 1.008 193 N HN 0.245 nan 8.380 nan 0.000 0.424 194 F N 0.361 120.268 119.950 -0.071 0.000 2.113 194 F HA -0.048 4.477 4.527 -0.003 0.000 0.297 194 F C 2.009 177.669 175.800 -0.233 0.000 1.103 194 F CA 0.910 58.739 58.000 -0.286 0.000 1.248 194 F CB -0.675 38.264 39.000 -0.103 0.000 0.999 194 F HN 0.151 nan 8.300 nan 0.000 0.475 195 L N -0.025 121.108 121.223 -0.151 0.000 2.013 195 L HA -0.236 4.103 4.340 -0.003 0.000 0.212 195 L C 2.065 178.670 176.870 -0.442 0.000 1.073 195 L CA 2.044 56.683 54.840 -0.335 0.000 0.753 195 L CB -1.351 40.399 42.059 -0.515 0.000 0.890 195 L HN 0.157 nan 8.230 nan 0.000 0.432 196 F N -0.295 119.489 119.950 -0.277 0.000 2.293 196 F HA -0.139 4.386 4.527 -0.003 0.000 0.300 196 F C 2.401 178.058 175.800 -0.237 0.000 1.086 196 F CA 1.310 59.175 58.000 -0.227 0.000 1.375 196 F CB -0.520 38.382 39.000 -0.164 0.000 1.045 196 F HN 0.097 nan 8.300 nan 0.000 0.516 197 K N 0.628 120.925 120.400 -0.172 0.000 2.002 197 K HA -0.101 4.218 4.320 -0.003 0.000 0.209 197 K C 2.050 178.407 176.600 -0.403 0.000 1.048 197 K CA 1.310 57.478 56.287 -0.199 0.000 0.930 197 K CB -0.779 31.560 32.500 -0.269 0.000 0.714 197 K HN 0.063 nan 8.250 nan 0.000 0.438 198 V N 1.062 120.485 119.914 -0.818 0.000 2.332 198 V HA -0.270 3.848 4.120 -0.003 0.000 0.248 198 V C 2.408 178.153 176.094 -0.581 0.000 1.055 198 V CA 2.021 63.617 62.300 -1.172 0.000 1.038 198 V CB -0.473 30.727 31.823 -1.039 0.000 0.651 198 V HN 0.306 nan 8.190 nan 0.000 0.450 199 R N -0.088 120.154 120.500 -0.430 0.000 2.073 199 R HA -0.172 4.166 4.340 -0.003 0.000 0.234 199 R C 2.305 178.509 176.300 -0.161 0.000 1.134 199 R CA 1.782 57.702 56.100 -0.301 0.000 0.952 199 R CB -0.341 29.722 30.300 -0.396 0.000 0.850 199 R HN 0.625 nan 8.270 nan 0.000 0.433 200 E N 0.292 120.428 120.200 -0.106 0.000 2.333 200 E HA -0.133 4.215 4.350 -0.003 0.000 0.198 200 E C 1.737 178.345 176.600 0.013 0.000 1.007 200 E CA 1.312 57.705 56.400 -0.011 0.000 0.845 200 E CB 0.003 29.723 29.700 0.033 0.000 0.766 200 E HN 0.349 nan 8.360 nan 0.000 0.507 201 S N -0.714 114.983 115.700 -0.005 0.000 2.561 201 S HA 0.082 4.550 4.470 -0.003 0.000 0.225 201 S C 1.722 176.364 174.600 0.070 0.000 0.977 201 S CA 0.527 58.781 58.200 0.089 0.000 0.926 201 S CB 0.240 63.597 63.200 0.262 0.000 0.769 201 S HN 0.377 nan 8.310 nan 0.000 0.533 202 G N 0.703 109.523 108.800 0.033 0.000 2.234 202 G HA2 -0.344 3.614 3.960 -0.003 0.000 0.260 202 G HA3 -0.344 3.614 3.960 -0.003 0.000 0.260 202 G C 1.084 176.047 174.900 0.105 0.000 0.987 202 G CA 0.526 45.677 45.100 0.085 0.000 0.625 202 G HN 0.592 nan 8.290 nan 0.000 0.532 203 S N -0.158 115.549 115.700 0.012 0.000 2.402 203 S HA -0.000 4.468 4.470 -0.003 0.000 0.233 203 S C 2.020 176.605 174.600 -0.025 0.000 1.030 203 S CA 1.422 59.606 58.200 -0.027 0.000 1.003 203 S CB -0.150 63.051 63.200 0.002 0.000 0.813 203 S HN 0.519 nan 8.310 nan 0.000 0.477 204 L N 0.813 122.000 121.223 -0.059 0.000 2.607 204 L HA 0.205 4.543 4.340 -0.003 0.000 0.228 204 L C 1.050 177.872 176.870 -0.081 0.000 1.123 204 L CA -0.247 54.534 54.840 -0.098 0.000 0.890 204 L CB -0.005 41.964 42.059 -0.151 0.000 1.103 204 L HN 0.141 nan 8.230 nan 0.000 0.468 205 S N 0.910 116.608 115.700 -0.003 0.000 2.579 205 S HA 0.117 4.585 4.470 -0.003 0.000 0.275 205 S C -1.058 173.515 174.600 -0.045 0.000 1.345 205 S CA -1.076 57.112 58.200 -0.019 0.000 1.031 205 S CB 0.778 63.984 63.200 0.010 0.000 0.892 205 S HN 0.050 nan 8.310 nan 0.000 0.529 206 P HA -0.067 nan 4.420 nan 0.000 0.229 206 P C 0.572 177.802 177.300 -0.117 0.000 1.160 206 P CA 0.761 63.806 63.100 -0.092 0.000 0.777 206 P CB -0.186 31.462 31.700 -0.085 0.000 0.814 207 E N -1.199 118.888 120.200 -0.188 0.000 2.516 207 E HA -0.074 4.274 4.350 -0.003 0.000 0.199 207 E C 0.290 176.647 176.600 -0.405 0.000 1.069 207 E CA 0.345 56.570 56.400 -0.292 0.000 0.876 207 E CB -0.454 29.028 29.700 -0.364 0.000 0.843 207 E HN 0.404 nan 8.360 nan 0.000 0.530 208 H N -0.068 118.961 119.070 -0.067 0.000 2.834 208 H HA 0.415 4.969 4.556 -0.003 0.000 0.369 208 H C 0.566 175.842 175.328 -0.086 0.000 1.174 208 H CA -0.470 55.533 56.048 -0.074 0.000 1.165 208 H CB 1.487 31.211 29.762 -0.063 0.000 1.820 208 H HN 0.120 nan 8.280 nan 0.000 0.558 209 G N 0.771 109.605 108.800 0.056 0.000 2.712 209 G HA2 0.173 4.131 3.960 -0.003 0.000 0.258 209 G HA3 0.173 4.131 3.960 -0.003 0.000 0.258 209 G C -2.376 172.502 174.900 -0.036 0.000 1.241 209 G CA -0.749 44.337 45.100 -0.024 0.000 0.923 209 G HN 0.300 nan 8.290 nan 0.000 0.548 210 P HA 0.182 nan 4.420 nan 0.000 0.271 210 P C 0.089 177.354 177.300 -0.057 0.000 1.216 210 P CA -0.489 62.560 63.100 -0.084 0.000 0.776 210 P CB 1.199 32.850 31.700 -0.082 0.000 0.881 211 V N 4.659 124.545 119.914 -0.047 0.000 2.637 211 V HA 0.045 4.163 4.120 -0.003 0.000 0.296 211 V C -0.231 175.893 176.094 0.050 0.000 1.046 211 V CA -0.019 62.290 62.300 0.015 0.000 1.066 211 V CB 0.674 32.531 31.823 0.056 0.000 0.968 211 V HN 0.160 nan 8.190 nan 0.000 0.483 212 V N 7.708 127.642 119.914 0.033 0.000 2.385 212 V HA 0.351 4.469 4.120 -0.003 0.000 0.269 212 V C 0.034 176.187 176.094 0.099 0.000 1.043 212 V CA -0.242 62.072 62.300 0.024 0.000 0.906 212 V CB 1.273 33.039 31.823 -0.095 0.000 0.995 212 V HN 0.666 nan 8.190 nan 0.000 0.467 213 V N 5.752 125.727 119.914 0.103 0.000 2.513 213 V HA 0.697 4.816 4.120 -0.003 0.000 0.299 213 V C -0.434 175.704 176.094 0.074 0.000 1.035 213 V CA -0.528 61.798 62.300 0.042 0.000 0.889 213 V CB 1.758 33.612 31.823 0.050 0.000 0.988 213 V HN 1.180 nan 8.190 nan 0.000 0.440 214 H N 2.162 121.183 119.070 -0.082 0.000 3.042 214 H HA 0.805 5.359 4.556 -0.003 0.000 0.346 214 H C -0.424 174.821 175.328 -0.139 0.000 1.294 214 H CA -0.285 55.707 56.048 -0.094 0.000 1.141 214 H CB 1.287 31.006 29.762 -0.072 0.000 1.872 214 H HN 0.850 nan 8.280 nan 0.000 0.541 215 C N -0.118 119.129 119.300 -0.087 0.000 4.108 215 C HA 0.652 5.110 4.460 -0.003 0.000 0.310 215 C C 1.874 176.908 174.990 0.075 0.000 4.671 215 C CA 0.143 59.062 59.018 -0.165 0.000 1.621 215 C CB 0.934 28.488 27.740 -0.310 0.000 5.418 215 C HN 0.867 nan 8.230 nan 0.000 0.531 216 S N 0.146 115.841 115.700 -0.008 0.000 2.357 216 S HA 0.101 4.569 4.470 -0.003 0.000 0.221 216 S C 1.784 176.501 174.600 0.195 0.000 1.031 216 S CA 1.857 60.120 58.200 0.104 0.000 0.982 216 S CB -0.635 62.623 63.200 0.096 0.000 0.853 216 S HN 1.160 nan 8.310 nan 0.000 0.458 217 A N -0.746 122.146 122.820 0.119 0.000 2.140 217 A HA 0.555 4.873 4.320 -0.003 0.000 0.209 217 A C 1.456 179.069 177.584 0.049 0.000 1.181 217 A CA 0.815 52.951 52.037 0.164 0.000 0.824 217 A CB -0.426 18.583 19.000 0.015 0.000 0.879 217 A HN 1.302 nan 8.150 nan 0.000 0.480 218 G N 0.051 108.846 108.800 -0.009 0.000 2.204 218 G HA2 -0.226 3.732 3.960 -0.003 0.000 0.244 218 G HA3 -0.226 3.732 3.960 -0.003 0.000 0.244 218 G C 0.562 175.437 174.900 -0.042 0.000 1.062 218 G CA 0.727 45.817 45.100 -0.017 0.000 0.798 218 G HN 1.396 nan 8.290 nan 0.000 0.496 219 I N -5.204 115.320 120.570 -0.076 0.000 4.881 219 I HA 0.421 4.589 4.170 -0.003 0.000 0.319 219 I C 1.748 177.828 176.117 -0.062 0.000 1.205 219 I CA 0.889 62.158 61.300 -0.051 0.000 1.368 219 I CB -0.333 37.650 38.000 -0.028 0.000 1.484 219 I HN 0.103 nan 8.210 nan 0.000 0.486 220 G N 1.853 110.575 108.800 -0.129 0.000 2.607 220 G HA2 -0.006 3.952 3.960 -0.003 0.000 0.215 220 G HA3 -0.006 3.952 3.960 -0.003 0.000 0.215 220 G C 1.583 176.353 174.900 -0.216 0.000 1.275 220 G CA 0.596 45.615 45.100 -0.136 0.000 0.842 220 G HN 0.198 nan 8.290 nan 0.000 0.555 221 R N 0.394 120.620 120.500 -0.456 0.000 2.096 221 R HA -0.024 4.315 4.340 -0.003 0.000 0.235 221 R C 3.017 179.012 176.300 -0.509 0.000 1.127 221 R CA 1.436 57.029 56.100 -0.844 0.000 0.968 221 R CB -0.322 29.086 30.300 -1.486 0.000 0.861 221 R HN 0.315 nan 8.270 nan 0.000 0.440 222 S N -0.016 115.491 115.700 -0.322 0.000 2.382 222 S HA -0.108 4.360 4.470 -0.003 0.000 0.228 222 S C 2.009 176.607 174.600 -0.003 0.000 1.027 222 S CA 1.269 59.389 58.200 -0.135 0.000 0.991 222 S CB -0.379 62.755 63.200 -0.111 0.000 0.823 222 S HN 0.614 nan 8.310 nan 0.000 0.469 223 G N 1.597 110.378 108.800 -0.032 0.000 2.404 223 G HA2 -0.179 3.780 3.960 -0.003 0.000 0.215 223 G HA3 -0.179 3.780 3.960 -0.003 0.000 0.215 223 G C 1.464 176.399 174.900 0.060 0.000 1.174 223 G CA 1.438 46.544 45.100 0.010 0.000 0.780 223 G HN 0.486 nan 8.290 nan 0.000 0.537 224 T N 1.007 115.618 114.554 0.095 0.000 2.665 224 T HA -0.192 4.156 4.350 -0.003 0.000 0.268 224 T C 1.920 176.778 174.700 0.263 0.000 1.035 224 T CA 1.337 63.541 62.100 0.172 0.000 1.151 224 T CB -0.370 68.668 68.868 0.284 0.000 0.862 224 T HN 0.224 nan 8.240 nan 0.000 0.438 225 F N 1.643 121.750 119.950 0.262 0.000 2.043 225 F HA -0.231 4.294 4.527 -0.003 0.000 0.297 225 F C 2.535 178.439 175.800 0.174 0.000 1.121 225 F CA 1.151 59.426 58.000 0.459 0.000 1.199 225 F CB -0.870 38.322 39.000 0.321 0.000 0.968 225 F HN 0.185 nan 8.300 nan 0.000 0.478 226 C N 0.124 119.426 119.300 0.003 0.000 2.422 226 C HA -0.121 4.337 4.460 -0.003 0.000 0.279 226 C C 2.630 177.432 174.990 -0.314 0.000 1.305 226 C CA 0.718 59.444 59.018 -0.487 0.000 1.757 226 C CB -1.571 25.664 27.740 -0.842 0.000 1.962 226 C HN 0.652 nan 8.230 nan 0.000 0.499 227 L N 2.105 123.255 121.223 -0.122 0.000 2.027 227 L HA -0.003 4.335 4.340 -0.003 0.000 0.206 227 L C 2.600 179.441 176.870 -0.048 0.000 1.074 227 L CA 2.355 57.162 54.840 -0.055 0.000 0.745 227 L CB -1.095 40.967 42.059 0.006 0.000 0.898 227 L HN 0.249 nan 8.230 nan 0.000 0.433 228 A N -0.872 121.932 122.820 -0.027 0.000 1.902 228 A HA -0.271 4.047 4.320 -0.003 0.000 0.217 228 A C 2.085 179.634 177.584 -0.059 0.000 1.181 228 A CA 1.843 53.873 52.037 -0.013 0.000 0.623 228 A CB -0.992 18.081 19.000 0.121 0.000 0.818 228 A HN 0.586 nan 8.150 nan 0.000 0.443 229 D N -1.112 119.199 120.400 -0.148 0.000 2.097 229 D HA -0.111 4.527 4.640 -0.003 0.000 0.195 229 D C 1.943 178.224 176.300 -0.032 0.000 0.989 229 D CA 2.007 55.907 54.000 -0.167 0.000 0.827 229 D CB -0.187 40.480 40.800 -0.222 0.000 0.966 229 D HN 0.328 nan 8.370 nan 0.000 0.456 230 T N -0.918 113.653 114.554 0.029 0.000 2.737 230 T HA -0.147 4.202 4.350 -0.003 0.000 0.265 230 T C 2.205 176.921 174.700 0.026 0.000 1.038 230 T CA 1.229 63.370 62.100 0.069 0.000 1.144 230 T CB -0.650 68.273 68.868 0.091 0.000 0.866 230 T HN 0.291 nan 8.240 nan 0.000 0.434 231 C N 1.059 120.360 119.300 0.001 0.000 2.413 231 C HA -0.008 4.451 4.460 -0.003 0.000 0.276 231 C C 2.712 177.708 174.990 0.010 0.000 1.236 231 C CA 0.533 59.547 59.018 -0.006 0.000 1.735 231 C CB -1.403 26.312 27.740 -0.040 0.000 2.031 231 C HN 0.520 nan 8.230 nan 0.000 0.474 232 L N -0.034 121.198 121.223 0.015 0.000 2.131 232 L HA -0.156 4.182 4.340 -0.003 0.000 0.210 232 L C 2.499 179.403 176.870 0.057 0.000 1.092 232 L CA 0.878 55.752 54.840 0.057 0.000 0.759 232 L CB -0.621 41.485 42.059 0.078 0.000 0.903 232 L HN 0.333 nan 8.230 nan 0.000 0.435 233 L N -0.356 120.881 121.223 0.024 0.000 2.056 233 L HA -0.167 4.171 4.340 -0.003 0.000 0.207 233 L C 2.274 179.161 176.870 0.028 0.000 1.078 233 L CA 1.665 56.517 54.840 0.021 0.000 0.749 233 L CB -0.350 41.709 42.059 0.001 0.000 0.901 233 L HN 0.090 nan 8.230 nan 0.000 0.433 234 L N -1.363 119.876 121.223 0.027 0.000 2.027 234 L HA -0.240 4.098 4.340 -0.003 0.000 0.206 234 L C 2.626 179.513 176.870 0.029 0.000 1.074 234 L CA 1.820 56.676 54.840 0.026 0.000 0.745 234 L CB -0.533 41.542 42.059 0.026 0.000 0.898 234 L HN 0.381 nan 8.230 nan 0.000 0.433 235 M N -0.128 119.492 119.600 0.033 0.000 2.195 235 M HA -0.276 4.202 4.480 -0.003 0.000 0.260 235 M C 1.757 178.083 176.300 0.044 0.000 1.066 235 M CA 2.042 57.364 55.300 0.038 0.000 1.089 235 M CB -0.169 32.459 32.600 0.046 0.000 1.377 235 M HN 0.177 nan 8.290 nan 0.000 0.411 236 D N 0.190 120.622 120.400 0.054 0.000 2.149 236 D HA -0.154 4.484 4.640 -0.003 0.000 0.201 236 D C 1.892 178.213 176.300 0.035 0.000 0.972 236 D CA 1.150 55.184 54.000 0.057 0.000 0.835 236 D CB -0.115 40.735 40.800 0.082 0.000 0.966 236 D HN 0.396 nan 8.370 nan 0.000 0.476 237 K N -0.019 120.398 120.400 0.028 0.000 2.209 237 K HA -0.113 4.206 4.320 -0.003 0.000 0.204 237 K C 1.468 178.078 176.600 0.015 0.000 1.048 237 K CA 1.036 57.335 56.287 0.019 0.000 0.940 237 K CB 0.144 32.653 32.500 0.015 0.000 0.729 237 K HN 0.158 nan 8.250 nan 0.000 0.451 238 R N -0.793 119.717 120.500 0.017 0.000 2.549 238 R HA 0.141 4.479 4.340 -0.003 0.000 0.344 238 R C -0.408 175.900 176.300 0.013 0.000 0.979 238 R CA -0.416 55.692 56.100 0.014 0.000 1.140 238 R CB 0.427 30.736 30.300 0.014 0.000 1.377 238 R HN -0.154 nan 8.270 nan 0.000 0.541 239 K N 2.063 122.472 120.400 0.015 0.000 3.311 239 K HA -0.183 4.135 4.320 -0.003 0.000 0.270 239 K C -0.655 175.953 176.600 0.013 0.000 0.927 239 K CA 1.315 57.609 56.287 0.013 0.000 0.706 239 K CB -1.342 31.159 32.500 0.003 0.000 1.418 239 K HN 0.515 nan 8.250 nan 0.000 0.459 240 D N -0.879 119.531 120.400 0.018 0.000 2.517 240 D HA 0.274 4.912 4.640 -0.003 0.000 0.263 240 D C -1.910 174.403 176.300 0.021 0.000 1.233 240 D CA -2.063 51.947 54.000 0.017 0.000 0.849 240 D CB 1.170 41.980 40.800 0.016 0.000 1.261 240 D HN -0.147 nan 8.370 nan 0.000 0.516 241 P HA -0.148 nan 4.420 nan 0.000 0.217 241 P C 1.321 178.635 177.300 0.023 0.000 1.151 241 P CA 1.006 64.121 63.100 0.025 0.000 0.849 241 P CB 0.385 32.102 31.700 0.028 0.000 0.787 242 S N -0.688 115.027 115.700 0.025 0.000 2.419 242 S HA -0.114 4.354 4.470 -0.003 0.000 0.233 242 S C 1.744 176.359 174.600 0.026 0.000 1.016 242 S CA 1.572 59.788 58.200 0.027 0.000 0.974 242 S CB -0.858 62.358 63.200 0.026 0.000 0.786 242 S HN 0.335 nan 8.310 nan 0.000 0.492 243 S N 0.305 116.018 115.700 0.022 0.000 2.631 243 S HA 0.190 4.658 4.470 -0.003 0.000 0.217 243 S C 0.254 174.866 174.600 0.021 0.000 0.958 243 S CA -0.354 57.859 58.200 0.022 0.000 0.920 243 S CB -0.082 63.131 63.200 0.020 0.000 0.776 243 S HN 0.111 nan 8.310 nan 0.000 0.517 244 V N 3.119 123.043 119.914 0.017 0.000 2.304 244 V HA 0.301 4.419 4.120 -0.003 0.000 0.269 244 V C -0.335 175.759 176.094 -0.000 0.000 1.036 244 V CA -0.631 61.674 62.300 0.008 0.000 0.840 244 V CB 0.923 32.745 31.823 -0.002 0.000 1.036 244 V HN 0.327 nan 8.190 nan 0.000 0.466 245 D N 4.466 124.873 120.400 0.011 0.000 2.441 245 D HA 0.167 4.805 4.640 -0.003 0.000 0.221 245 D C 1.062 177.362 176.300 0.001 0.000 1.156 245 D CA -0.172 53.838 54.000 0.017 0.000 0.896 245 D CB 1.139 41.961 40.800 0.037 0.000 1.028 245 D HN 0.515 nan 8.370 nan 0.000 0.509 246 I N 3.682 124.215 120.570 -0.061 0.000 2.208 246 I HA -0.287 3.881 4.170 -0.003 0.000 0.245 246 I C 1.748 177.869 176.117 0.006 0.000 1.097 246 I CA 1.247 62.485 61.300 -0.104 0.000 1.363 246 I CB 0.303 38.076 38.000 -0.379 0.000 1.051 246 I HN 0.258 nan 8.210 nan 0.000 0.413 247 K N 0.322 120.767 120.400 0.075 0.000 2.155 247 K HA -0.194 4.124 4.320 -0.003 0.000 0.203 247 K C 2.171 178.831 176.600 0.099 0.000 1.052 247 K CA 1.030 57.397 56.287 0.134 0.000 0.948 247 K CB -0.142 32.462 32.500 0.173 0.000 0.728 247 K HN 0.287 nan 8.250 nan 0.000 0.448 248 K N 1.132 121.578 120.400 0.077 0.000 2.148 248 K HA -0.088 4.230 4.320 -0.003 0.000 0.204 248 K C 1.869 178.516 176.600 0.079 0.000 1.050 248 K CA 0.833 57.162 56.287 0.071 0.000 0.942 248 K CB 0.202 32.737 32.500 0.058 0.000 0.724 248 K HN -0.071 nan 8.250 nan 0.000 0.446 249 V N 1.402 121.358 119.914 0.069 0.000 2.453 249 V HA -0.203 3.915 4.120 -0.003 0.000 0.247 249 V C 2.141 178.293 176.094 0.097 0.000 1.048 249 V CA 1.080 63.426 62.300 0.076 0.000 1.049 249 V CB -0.293 31.557 31.823 0.046 0.000 0.672 249 V HN 0.317 nan 8.190 nan 0.000 0.457 250 L N -0.322 120.959 121.223 0.097 0.000 2.093 250 L HA -0.064 4.274 4.340 -0.003 0.000 0.208 250 L C 2.117 179.068 176.870 0.135 0.000 1.085 250 L CA 1.777 56.687 54.840 0.117 0.000 0.755 250 L CB -0.474 41.667 42.059 0.137 0.000 0.904 250 L HN 0.188 nan 8.230 nan 0.000 0.435 251 L N -0.691 120.605 121.223 0.121 0.000 2.093 251 L HA -0.162 4.177 4.340 -0.003 0.000 0.208 251 L C 2.562 179.516 176.870 0.140 0.000 1.085 251 L CA 1.193 56.101 54.840 0.113 0.000 0.755 251 L CB -0.515 41.593 42.059 0.082 0.000 0.904 251 L HN 0.308 nan 8.230 nan 0.000 0.435 252 E N 0.664 120.957 120.200 0.156 0.000 2.058 252 E HA -0.262 4.087 4.350 -0.003 0.000 0.194 252 E C 2.199 179.006 176.600 0.345 0.000 0.997 252 E CA 1.824 58.353 56.400 0.216 0.000 0.801 252 E CB -0.197 29.631 29.700 0.213 0.000 0.746 252 E HN 0.311 nan 8.360 nan 0.000 0.450 253 M N -0.334 119.456 119.600 0.315 0.000 2.159 253 M HA -0.104 4.374 4.480 -0.003 0.000 0.263 253 M C 2.190 178.730 176.300 0.400 0.000 1.063 253 M CA 1.404 56.936 55.300 0.387 0.000 1.110 253 M CB -0.171 32.551 32.600 0.203 0.000 1.374 253 M HN 0.000 nan 8.290 nan 0.000 0.411 254 R N 0.257 120.923 120.500 0.277 0.000 2.328 254 R HA -0.084 4.254 4.340 -0.003 0.000 0.207 254 R C 1.703 178.222 176.300 0.365 0.000 1.056 254 R CA 0.731 56.998 56.100 0.278 0.000 1.016 254 R CB -0.150 30.265 30.300 0.190 0.000 0.872 254 R HN 0.456 nan 8.270 nan 0.000 0.471 255 K N -0.542 120.019 120.400 0.269 0.000 2.228 255 K HA -0.033 4.285 4.320 -0.003 0.000 0.202 255 K C 1.245 177.995 176.600 0.250 0.000 1.051 255 K CA 1.043 57.442 56.287 0.186 0.000 0.960 255 K CB 0.129 32.506 32.500 -0.204 0.000 0.743 255 K HN 0.111 nan 8.250 nan 0.000 0.458 256 F N 0.276 120.514 119.950 0.482 0.000 2.530 256 F HA 0.167 4.692 4.527 -0.003 0.000 0.292 256 F C 0.910 176.870 175.800 0.266 0.000 1.109 256 F CA -0.036 58.185 58.000 0.369 0.000 1.450 256 F CB 0.418 39.541 39.000 0.204 0.000 1.114 256 F HN -0.195 nan 8.300 nan 0.000 0.560 257 R N 0.804 121.514 120.500 0.350 0.000 2.566 257 R HA 0.400 4.738 4.340 -0.003 0.000 0.271 257 R C -0.817 175.453 176.300 -0.051 0.000 1.071 257 R CA -0.787 55.262 56.100 -0.085 0.000 0.915 257 R CB 1.445 31.733 30.300 -0.020 0.000 1.228 257 R HN 0.093 nan 8.270 nan 0.000 0.449 258 M N 1.898 121.291 119.600 -0.345 0.000 2.245 258 M HA 0.353 4.831 4.480 -0.003 0.000 0.330 258 M C 0.921 177.233 176.300 0.020 0.000 1.098 258 M CA 1.087 56.360 55.300 -0.044 0.000 1.172 258 M CB 0.683 33.230 32.600 -0.088 0.000 1.467 258 M HN 0.791 nan 8.290 nan 0.000 0.454 259 G N 2.638 111.486 108.800 0.079 0.000 2.321 259 G HA2 -0.225 3.733 3.960 -0.003 0.000 0.287 259 G HA3 -0.225 3.733 3.960 -0.003 0.000 0.287 259 G C -0.071 174.889 174.900 0.099 0.000 1.018 259 G CA 0.138 45.290 45.100 0.087 0.000 0.855 259 G HN 0.783 nan 8.290 nan 0.000 0.507 260 L N -0.103 121.180 121.223 0.101 0.000 2.499 260 L HA 0.309 4.647 4.340 -0.003 0.000 0.273 260 L C 1.428 178.384 176.870 0.144 0.000 1.195 260 L CA 0.061 54.957 54.840 0.094 0.000 0.882 260 L CB 0.223 42.339 42.059 0.095 0.000 1.133 260 L HN 0.366 nan 8.230 nan 0.000 0.483 261 I N 3.080 123.724 120.570 0.123 0.000 7.754 261 I HA -0.235 3.933 4.170 -0.003 0.000 0.126 261 I C 0.751 177.021 176.117 0.255 0.000 1.845 261 I CA 0.051 61.451 61.300 0.167 0.000 2.038 261 I CB -0.251 37.886 38.000 0.229 0.000 3.707 261 I HN 0.828 nan 8.210 nan 0.000 0.169 262 Q N 2.556 122.458 119.800 0.170 0.000 2.398 262 Q HA 0.073 4.411 4.340 -0.003 0.000 0.204 262 Q C 1.017 177.077 176.000 0.100 0.000 0.932 262 Q CA 1.533 57.477 55.803 0.234 0.000 0.916 262 Q CB 0.651 29.556 28.738 0.278 0.000 1.024 262 Q HN 0.860 nan 8.270 nan 0.000 0.504 263 T N -4.899 109.533 114.554 -0.204 0.000 2.896 263 T HA 0.639 4.987 4.350 -0.003 0.000 0.297 263 T C 0.611 174.765 174.700 -0.910 0.000 1.108 263 T CA -0.234 61.564 62.100 -0.503 0.000 1.004 263 T CB 1.798 70.553 68.868 -0.189 0.000 1.159 263 T HN -0.076 nan 8.240 nan 0.000 0.499 264 A N 0.569 122.840 122.820 -0.915 0.000 2.121 264 A HA 0.051 4.369 4.320 -0.003 0.000 0.218 264 A C 1.790 179.205 177.584 -0.281 0.000 1.154 264 A CA 1.711 53.435 52.037 -0.522 0.000 0.679 264 A CB -0.980 17.974 19.000 -0.076 0.000 0.795 264 A HN 0.933 nan 8.150 nan 0.000 0.458 265 D N -0.686 119.557 120.400 -0.262 0.000 2.183 265 D HA -0.089 4.549 4.640 -0.003 0.000 0.205 265 D C 2.129 178.337 176.300 -0.155 0.000 0.962 265 D CA 1.086 54.949 54.000 -0.229 0.000 0.849 265 D CB -0.132 40.576 40.800 -0.153 0.000 0.978 265 D HN 0.541 nan 8.370 nan 0.000 0.488 266 Q N -0.308 119.432 119.800 -0.100 0.000 2.084 266 Q HA -0.144 4.194 4.340 -0.003 0.000 0.202 266 Q C 2.168 178.198 176.000 0.051 0.000 0.978 266 Q CA 0.876 56.692 55.803 0.022 0.000 0.844 266 Q CB -0.172 28.593 28.738 0.046 0.000 0.898 266 Q HN 0.296 nan 8.270 nan 0.000 0.426 267 L N 1.152 122.377 121.223 0.003 0.000 2.042 267 L HA -0.203 4.135 4.340 -0.003 0.000 0.210 267 L C 2.417 179.328 176.870 0.069 0.000 1.076 267 L CA 1.822 56.753 54.840 0.151 0.000 0.749 267 L CB -0.399 41.833 42.059 0.288 0.000 0.893 267 L HN 0.053 nan 8.230 nan 0.000 0.432 268 R N -1.602 118.680 120.500 -0.363 0.000 2.092 268 R HA -0.221 4.118 4.340 -0.003 0.000 0.231 268 R C 2.332 178.518 176.300 -0.190 0.000 1.119 268 R CA 1.757 57.374 56.100 -0.804 0.000 0.970 268 R CB -0.541 28.977 30.300 -1.303 0.000 0.864 268 R HN 0.431 nan 8.270 nan 0.000 0.440 269 F N 1.166 120.981 119.950 -0.225 0.000 2.186 269 F HA -0.126 4.399 4.527 -0.003 0.000 0.299 269 F C 2.190 177.895 175.800 -0.160 0.000 1.090 269 F CA 1.654 59.533 58.000 -0.202 0.000 1.307 269 F CB -0.286 38.554 39.000 -0.266 0.000 1.019 269 F HN -0.030 nan 8.300 nan 0.000 0.489 270 S N -0.356 115.314 115.700 -0.050 0.000 2.365 270 S HA -0.260 4.209 4.470 -0.003 0.000 0.225 270 S C 1.802 176.331 174.600 -0.118 0.000 1.039 270 S CA 1.730 59.879 58.200 -0.086 0.000 1.033 270 S CB -0.802 62.440 63.200 0.070 0.000 0.887 270 S HN 0.470 nan 8.310 nan 0.000 0.447 271 Y N 1.779 122.012 120.300 -0.112 0.000 2.097 271 Y HA -0.112 4.436 4.550 -0.003 0.000 0.282 271 Y C 2.233 177.935 175.900 -0.330 0.000 1.152 271 Y CA 0.964 59.020 58.100 -0.073 0.000 1.136 271 Y CB -0.681 37.918 38.460 0.232 0.000 0.975 271 Y HN 0.157 nan 8.280 nan 0.000 0.498 272 L N -0.946 120.078 121.223 -0.332 0.000 1.971 272 L HA -0.344 3.994 4.340 -0.003 0.000 0.215 272 L C 2.716 179.284 176.870 -0.503 0.000 1.072 272 L CA 1.439 55.960 54.840 -0.531 0.000 0.758 272 L CB -1.150 40.559 42.059 -0.585 0.000 0.889 272 L HN 0.267 nan 8.230 nan 0.000 0.433 273 A N -0.330 122.067 122.820 -0.705 0.000 1.903 273 A HA -0.205 4.113 4.320 -0.003 0.000 0.219 273 A C 2.300 179.744 177.584 -0.233 0.000 1.191 273 A CA 2.320 54.062 52.037 -0.492 0.000 0.638 273 A CB -1.001 17.706 19.000 -0.490 0.000 0.823 273 A HN 0.252 nan 8.150 nan 0.000 0.451 274 V N 0.141 119.937 119.914 -0.197 0.000 2.261 274 V HA -0.276 3.842 4.120 -0.003 0.000 0.246 274 V C 2.440 178.491 176.094 -0.071 0.000 1.047 274 V CA 2.054 64.294 62.300 -0.101 0.000 1.015 274 V CB -0.762 30.986 31.823 -0.125 0.000 0.642 274 V HN 0.586 nan 8.190 nan 0.000 0.446 275 I N 0.165 120.664 120.570 -0.118 0.000 2.163 275 I HA -0.273 3.896 4.170 -0.003 0.000 0.243 275 I C 2.647 178.744 176.117 -0.033 0.000 1.085 275 I CA 1.975 63.225 61.300 -0.083 0.000 1.347 275 I CB -0.388 37.516 38.000 -0.161 0.000 1.044 275 I HN 0.363 nan 8.210 nan 0.000 0.408 276 E N 1.478 121.637 120.200 -0.068 0.000 2.072 276 E HA -0.145 4.204 4.350 -0.003 0.000 0.191 276 E C 2.176 178.889 176.600 0.188 0.000 0.985 276 E CA 1.649 58.067 56.400 0.030 0.000 0.801 276 E CB -0.611 29.043 29.700 -0.076 0.000 0.750 276 E HN 0.382 nan 8.360 nan 0.000 0.452 277 G N 0.300 109.164 108.800 0.106 0.000 2.432 277 G HA2 -0.241 3.717 3.960 -0.003 0.000 0.219 277 G HA3 -0.241 3.717 3.960 -0.003 0.000 0.219 277 G C 1.706 176.817 174.900 0.350 0.000 1.135 277 G CA 1.084 46.348 45.100 0.274 0.000 0.767 277 G HN 0.453 nan 8.290 nan 0.000 0.550 278 A N 1.036 123.977 122.820 0.203 0.000 1.948 278 A HA -0.104 4.214 4.320 -0.003 0.000 0.220 278 A C 2.285 179.968 177.584 0.164 0.000 1.177 278 A CA 2.058 54.192 52.037 0.161 0.000 0.636 278 A CB -0.388 18.664 19.000 0.087 0.000 0.815 278 A HN 0.415 nan 8.150 nan 0.000 0.449 279 K N -1.593 118.916 120.400 0.182 0.000 2.034 279 K HA -0.220 4.098 4.320 -0.003 0.000 0.214 279 K C 1.836 178.495 176.600 0.099 0.000 1.051 279 K CA 1.901 58.262 56.287 0.124 0.000 0.931 279 K CB -0.449 32.135 32.500 0.140 0.000 0.715 279 K HN 0.567 nan 8.250 nan 0.000 0.446 280 F N 1.898 121.863 119.950 0.025 0.000 2.084 280 F HA -0.180 4.345 4.527 -0.003 0.000 0.296 280 F C 2.022 177.829 175.800 0.011 0.000 1.111 280 F CA 1.130 59.085 58.000 -0.075 0.000 1.224 280 F CB -0.069 38.838 39.000 -0.154 0.000 0.991 280 F HN -0.121 nan 8.300 nan 0.000 0.471 281 I N 0.507 121.242 120.570 0.276 0.000 2.248 281 I HA -0.294 3.874 4.170 -0.003 0.000 0.248 281 I C 1.951 178.052 176.117 -0.028 0.000 1.107 281 I CA 1.349 62.739 61.300 0.149 0.000 1.373 281 I CB -1.222 36.911 38.000 0.221 0.000 1.055 281 I HN 0.280 nan 8.210 nan 0.000 0.418 282 M N -0.199 119.389 119.600 -0.019 0.000 2.682 282 M HA 0.148 4.626 4.480 -0.003 0.000 0.235 282 M C 1.514 177.757 176.300 -0.096 0.000 1.114 282 M CA 0.625 55.899 55.300 -0.043 0.000 1.053 282 M CB -0.986 31.609 32.600 -0.008 0.000 1.599 282 M HN 0.460 nan 8.290 nan 0.000 0.520 283 G N -0.086 108.603 108.800 -0.184 0.000 2.296 283 G HA2 -0.170 3.788 3.960 -0.003 0.000 0.188 283 G HA3 -0.170 3.788 3.960 -0.003 0.000 0.188 283 G C 0.006 174.777 174.900 -0.215 0.000 1.000 283 G CA -0.125 44.858 45.100 -0.195 0.000 0.672 283 G HN 0.417 nan 8.290 nan 0.000 0.483 284 D N 1.988 122.259 120.400 -0.215 0.000 2.522 284 D HA 0.486 5.125 4.640 -0.003 0.000 0.218 284 D C 1.869 178.013 176.300 -0.260 0.000 1.149 284 D CA 0.403 54.291 54.000 -0.187 0.000 0.981 284 D CB 0.312 41.039 40.800 -0.121 0.000 1.041 284 D HN 0.248 nan 8.370 nan 0.000 0.518 285 S N 0.720 116.244 115.700 -0.295 0.000 2.474 285 S HA -0.187 4.281 4.470 -0.003 0.000 0.235 285 S C 1.931 176.465 174.600 -0.110 0.000 0.997 285 S CA 0.798 58.838 58.200 -0.267 0.000 0.949 285 S CB -0.288 62.778 63.200 -0.225 0.000 0.766 285 S HN 0.388 nan 8.310 nan 0.000 0.517 286 S N 2.412 118.024 115.700 -0.147 0.000 2.428 286 S HA -0.085 4.383 4.470 -0.003 0.000 0.230 286 S C 1.992 176.436 174.600 -0.260 0.000 1.014 286 S CA 0.751 58.858 58.200 -0.154 0.000 0.957 286 S CB -1.087 62.040 63.200 -0.122 0.000 0.784 286 S HN 0.770 nan 8.310 nan 0.000 0.499 287 V N 0.193 119.893 119.914 -0.357 0.000 2.688 287 V HA -0.216 3.902 4.120 -0.003 0.000 0.256 287 V C 2.605 177.950 176.094 -1.249 0.000 1.084 287 V CA 2.130 64.023 62.300 -0.678 0.000 1.103 287 V CB -1.550 29.877 31.823 -0.661 0.000 0.688 287 V HN 0.620 nan 8.190 nan 0.000 0.480 288 Q N 0.302 119.533 119.800 -0.949 0.000 2.170 288 Q HA -0.224 4.114 4.340 -0.003 0.000 0.203 288 Q C 1.956 177.729 176.000 -0.378 0.000 0.976 288 Q CA 2.095 57.383 55.803 -0.859 0.000 0.858 288 Q CB -0.143 28.287 28.738 -0.514 0.000 0.907 288 Q HN 0.765 nan 8.270 nan 0.000 0.433 289 D N 0.034 120.271 120.400 -0.272 0.000 2.183 289 D HA -0.134 4.504 4.640 -0.003 0.000 0.203 289 D C 1.821 178.059 176.300 -0.103 0.000 0.969 289 D CA 0.899 54.825 54.000 -0.122 0.000 0.842 289 D CB -0.031 40.715 40.800 -0.090 0.000 0.957 289 D HN 0.461 nan 8.370 nan 0.000 0.484 290 Q N -0.194 119.488 119.800 -0.196 0.000 2.170 290 Q HA -0.136 4.202 4.340 -0.003 0.000 0.203 290 Q C 2.113 178.132 176.000 0.032 0.000 0.976 290 Q CA 0.830 56.568 55.803 -0.108 0.000 0.858 290 Q CB -0.028 28.619 28.738 -0.152 0.000 0.907 290 Q HN 0.400 nan 8.270 nan 0.000 0.433 291 W N 1.436 122.703 121.300 -0.054 0.000 2.379 291 W HA -0.059 4.599 4.660 -0.003 0.000 0.307 291 W C 2.116 178.615 176.519 -0.034 0.000 1.200 291 W CA 0.551 57.866 57.345 -0.050 0.000 1.297 291 W CB -0.847 28.578 29.460 -0.060 0.000 1.140 291 W HN 0.145 nan 8.180 nan 0.000 0.507 292 K N 0.458 120.990 120.400 0.220 0.000 2.152 292 K HA -0.204 4.114 4.320 -0.003 0.000 0.206 292 K C 1.778 178.427 176.600 0.082 0.000 1.048 292 K CA 1.608 57.993 56.287 0.164 0.000 0.933 292 K CB 0.095 32.668 32.500 0.122 0.000 0.721 292 K HN -0.093 nan 8.250 nan 0.000 0.447 293 E N 0.797 121.011 120.200 0.024 0.000 2.014 293 E HA -0.130 4.218 4.350 -0.003 0.000 0.190 293 E C 2.131 178.580 176.600 -0.252 0.000 0.980 293 E CA 0.962 57.334 56.400 -0.046 0.000 0.807 293 E CB -0.438 29.249 29.700 -0.022 0.000 0.770 293 E HN 0.299 nan 8.360 nan 0.000 0.451 294 L N 1.944 123.042 121.223 -0.208 0.000 2.197 294 L HA -0.213 4.125 4.340 -0.003 0.000 0.215 294 L C 2.561 179.115 176.870 -0.526 0.000 1.095 294 L CA 1.550 56.179 54.840 -0.350 0.000 0.764 294 L CB -0.700 41.319 42.059 -0.067 0.000 0.897 294 L HN 0.127 nan 8.230 nan 0.000 0.436 295 S N -2.159 113.376 115.700 -0.274 0.000 2.453 295 S HA -0.170 4.298 4.470 -0.003 0.000 0.231 295 S C 0.761 175.291 174.600 -0.118 0.000 1.005 295 S CA 0.116 58.191 58.200 -0.208 0.000 0.949 295 S CB -0.364 62.849 63.200 0.021 0.000 0.774 295 S HN 0.531 nan 8.310 nan 0.000 0.510 296 H N 1.840 120.952 119.070 0.070 0.000 2.672 296 H HA -0.120 4.434 4.556 -0.003 0.000 0.325 296 H C 0.638 176.052 175.328 0.144 0.000 1.158 296 H CA 1.207 57.301 56.048 0.077 0.000 1.134 296 H CB -2.292 27.488 29.762 0.031 0.000 1.553 296 H HN 0.963 nan 8.280 nan 0.000 0.419 297 E N -0.040 120.333 120.200 0.290 0.000 2.511 297 E HA -0.011 4.337 4.350 -0.003 0.000 0.196 297 E C -0.329 176.338 176.600 0.112 0.000 1.066 297 E CA 0.106 56.675 56.400 0.283 0.000 0.871 297 E CB 0.382 30.263 29.700 0.301 0.000 0.863 297 E HN 0.318 nan 8.360 nan 0.000 0.520 298 D N 1.350 121.820 120.400 0.117 0.000 2.232 298 D HA 0.122 4.760 4.640 -0.003 0.000 0.242 298 D C 0.973 177.302 176.300 0.047 0.000 1.093 298 D CA -0.290 53.748 54.000 0.062 0.000 0.845 298 D CB 2.170 43.011 40.800 0.068 0.000 1.124 298 D HN 0.094 nan 8.370 nan 0.000 0.467 299 L N 1.541 122.773 121.223 0.015 0.000 1.973 299 L HA -0.047 4.291 4.340 -0.003 0.000 0.208 299 L C 1.409 178.284 176.870 0.008 0.000 1.073 299 L CA 1.672 56.517 54.840 0.007 0.000 0.746 299 L CB -0.152 41.901 42.059 -0.010 0.000 0.891 299 L HN 0.662 nan 8.230 nan 0.000 0.433 300 E N 0.000 120.204 120.200 0.007 0.000 2.725 300 E HA 0.000 4.348 4.350 -0.003 0.000 0.291 300 E CA 0.000 nan 56.400 nan 0.000 0.976 300 E CB 0.000 nan 29.700 nan 0.000 0.812 300 E HN 0.000 nan 8.360 nan 0.000 0.440