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 2b4s_1_A DATA FIRST_RESID 2 DATA SEQUENCE EMEKEFEQID KSGSWAAIYQ DIRHEASDFP CRVAKLPKNK NRNRYRDVSP DATA SEQUENCE FDHSRIKLHQ EDNDYINASL IKMEEAQRSY ILTQGPLPNT CGHFWEMVWE DATA SEQUENCE QKSRGVVMLN RVMXXGSLKC AQYWPQKEEK EMIFEDTNLK LTLISEDIKS DATA SEQUENCE YYTVRQLELE NLTTQETREI LHFHYTTWPD FGVPESPASF LNFLFKVRES DATA SEQUENCE GSLSPEHGPV VVHASAGIGR SGTFCLADTC LLLMDKRKDP SSVDIKKVLL DATA SEQUENCE EMRKFRMGLI QTADQLRFSY LAVIEGAKFI MGDSSVQDQW K 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 0.000 176.652 176.600 0.087 0.000 1.382 2 E CA 0.000 56.431 56.400 0.052 0.000 0.976 2 E CB 0.000 29.725 29.700 0.042 0.000 0.812 3 M N 0.682 120.336 119.600 0.091 0.000 2.088 3 M HA -0.237 4.243 4.480 -0.000 0.000 0.256 3 M C 2.097 178.533 176.300 0.226 0.000 1.071 3 M CA 3.135 58.526 55.300 0.152 0.000 1.097 3 M CB -0.007 32.632 32.600 0.065 0.000 1.315 3 M HN 0.842 nan 8.290 nan 0.000 0.406 4 E N 0.331 120.616 120.200 0.142 0.000 2.077 4 E HA -0.275 4.075 4.350 -0.000 0.000 0.193 4 E C 1.746 178.467 176.600 0.202 0.000 0.989 4 E CA 2.056 58.551 56.400 0.158 0.000 0.800 4 E CB -0.041 29.697 29.700 0.062 0.000 0.746 4 E HN 0.651 nan 8.360 nan 0.000 0.452 5 K N 0.887 121.365 120.400 0.131 0.000 2.148 5 K HA -0.156 4.164 4.320 -0.000 0.000 0.204 5 K C 1.966 178.625 176.600 0.098 0.000 1.050 5 K CA 1.734 58.081 56.287 0.099 0.000 0.942 5 K CB -0.316 32.218 32.500 0.056 0.000 0.724 5 K HN 0.203 nan 8.250 nan 0.000 0.446 6 E N -0.083 120.195 120.200 0.130 0.000 2.077 6 E HA -0.202 4.148 4.350 -0.000 0.000 0.193 6 E C 1.694 178.326 176.600 0.053 0.000 0.989 6 E CA 0.991 57.446 56.400 0.091 0.000 0.800 6 E CB -0.204 29.601 29.700 0.174 0.000 0.746 6 E HN 0.407 nan 8.360 nan 0.000 0.452 7 F N 1.988 121.978 119.950 0.067 0.000 2.069 7 F HA -0.172 4.355 4.527 -0.000 0.000 0.298 7 F C 1.989 177.817 175.800 0.046 0.000 1.113 7 F CA 2.075 60.124 58.000 0.083 0.000 1.214 7 F CB -0.126 39.016 39.000 0.237 0.000 0.978 7 F HN 0.024 nan 8.300 nan 0.000 0.474 8 E N -0.449 119.838 120.200 0.145 0.000 2.153 8 E HA -0.277 4.073 4.350 -0.000 0.000 0.194 8 E C 2.379 178.917 176.600 -0.105 0.000 0.988 8 E CA 1.278 57.692 56.400 0.023 0.000 0.811 8 E CB -0.482 29.282 29.700 0.107 0.000 0.746 8 E HN 0.690 nan 8.360 nan 0.000 0.466 9 Q N 1.134 120.866 119.800 -0.114 0.000 2.079 9 Q HA -0.092 4.248 4.340 -0.000 0.000 0.200 9 Q C 2.008 177.846 176.000 -0.271 0.000 0.974 9 Q CA 1.382 57.094 55.803 -0.150 0.000 0.840 9 Q CB -0.827 27.841 28.738 -0.116 0.000 0.898 9 Q HN 0.344 nan 8.270 nan 0.000 0.430 10 I N 0.538 120.840 120.570 -0.446 0.000 2.252 10 I HA -0.191 3.979 4.170 -0.000 0.000 0.245 10 I C 2.024 177.739 176.117 -0.671 0.000 1.102 10 I CA 1.450 62.296 61.300 -0.756 0.000 1.385 10 I CB -0.227 36.914 38.000 -1.432 0.000 1.064 10 I HN 0.310 nan 8.210 nan 0.000 0.414 11 D N 1.026 121.144 120.400 -0.469 0.000 2.097 11 D HA -0.205 4.435 4.640 -0.000 0.000 0.195 11 D C 2.156 178.379 176.300 -0.129 0.000 0.989 11 D CA 1.253 55.154 54.000 -0.164 0.000 0.827 11 D CB -0.072 40.611 40.800 -0.195 0.000 0.966 11 D HN 0.123 nan 8.370 nan 0.000 0.456 12 K N 0.079 120.395 120.400 -0.140 0.000 2.063 12 K HA -0.113 4.207 4.320 -0.000 0.000 0.208 12 K C 1.790 178.332 176.600 -0.097 0.000 1.048 12 K CA 1.606 57.838 56.287 -0.091 0.000 0.928 12 K CB -0.003 32.451 32.500 -0.078 0.000 0.713 12 K HN 0.170 nan 8.250 nan 0.000 0.442 13 S N -0.976 114.638 115.700 -0.143 0.000 2.558 13 S HA 0.126 4.596 4.470 -0.000 0.000 0.217 13 S C 1.003 175.526 174.600 -0.127 0.000 0.975 13 S CA 0.265 58.388 58.200 -0.129 0.000 0.912 13 S CB 0.327 63.437 63.200 -0.149 0.000 0.776 13 S HN 0.470 nan 8.310 nan 0.000 0.526 14 G N 1.137 109.853 108.800 -0.141 0.000 2.314 14 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.292 14 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.292 14 G C 0.402 175.227 174.900 -0.125 0.000 1.059 14 G CA 0.345 45.394 45.100 -0.085 0.000 0.982 14 G HN 0.593 nan 8.290 nan 0.000 0.505 15 S N -1.525 113.999 115.700 -0.293 0.000 2.556 15 S HA 0.145 4.615 4.470 -0.000 0.000 0.216 15 S C 1.778 176.217 174.600 -0.269 0.000 0.970 15 S CA 0.498 58.527 58.200 -0.284 0.000 0.912 15 S CB -0.110 62.883 63.200 -0.345 0.000 0.790 15 S HN 0.636 nan 8.310 nan 0.000 0.504 16 W N 2.671 123.916 121.300 -0.092 0.000 2.304 16 W HA -0.290 4.370 4.660 -0.000 0.000 0.315 16 W C 2.676 179.207 176.519 0.020 0.000 1.233 16 W CA 1.189 58.494 57.345 -0.067 0.000 1.261 16 W CB -0.526 28.876 29.460 -0.097 0.000 1.150 16 W HN 0.333 nan 8.180 nan 0.000 0.494 17 A N 0.170 123.129 122.820 0.230 0.000 1.933 17 A HA -0.058 4.262 4.320 -0.000 0.000 0.218 17 A C 2.032 179.717 177.584 0.169 0.000 1.175 17 A CA 2.310 54.469 52.037 0.204 0.000 0.628 17 A CB -1.261 17.819 19.000 0.134 0.000 0.814 17 A HN 0.232 nan 8.150 nan 0.000 0.444 18 A N 0.044 122.910 122.820 0.076 0.000 1.873 18 A HA -0.032 4.288 4.320 -0.000 0.000 0.215 18 A C 2.011 179.616 177.584 0.036 0.000 1.186 18 A CA 1.549 53.602 52.037 0.028 0.000 0.616 18 A CB -0.473 18.508 19.000 -0.032 0.000 0.823 18 A HN 0.389 nan 8.150 nan 0.000 0.442 19 I N -1.434 119.153 120.570 0.029 0.000 2.226 19 I HA -0.223 3.947 4.170 -0.000 0.000 0.245 19 I C 2.417 178.631 176.117 0.160 0.000 1.100 19 I CA 1.574 62.904 61.300 0.050 0.000 1.374 19 I CB -1.505 36.489 38.000 -0.010 0.000 1.057 19 I HN 0.549 nan 8.210 nan 0.000 0.413 20 Y N 1.964 122.332 120.300 0.114 0.000 2.224 20 Y HA -0.293 4.257 4.550 -0.000 0.000 0.289 20 Y C 2.757 178.719 175.900 0.104 0.000 1.146 20 Y CA 2.041 60.223 58.100 0.137 0.000 1.182 20 Y CB -0.422 38.131 38.460 0.154 0.000 0.983 20 Y HN 0.179 nan 8.280 nan 0.000 0.524 21 Q N 0.636 120.455 119.800 0.032 0.000 2.084 21 Q HA -0.174 4.166 4.340 -0.000 0.000 0.202 21 Q C 1.748 177.721 176.000 -0.045 0.000 0.978 21 Q CA 2.286 58.060 55.803 -0.047 0.000 0.844 21 Q CB -0.467 28.286 28.738 0.026 0.000 0.898 21 Q HN 0.485 nan 8.270 nan 0.000 0.426 22 D N -0.220 120.172 120.400 -0.013 0.000 2.097 22 D HA -0.152 4.488 4.640 -0.000 0.000 0.195 22 D C 1.952 178.264 176.300 0.020 0.000 0.989 22 D CA 1.395 55.393 54.000 -0.003 0.000 0.827 22 D CB -0.208 40.589 40.800 -0.007 0.000 0.966 22 D HN 0.367 nan 8.370 nan 0.000 0.456 23 I N 0.868 121.438 120.570 0.001 0.000 2.208 23 I HA -0.283 3.887 4.170 -0.000 0.000 0.245 23 I C 2.557 178.649 176.117 -0.042 0.000 1.097 23 I CA 1.184 62.489 61.300 0.007 0.000 1.363 23 I CB -0.154 37.873 38.000 0.046 0.000 1.051 23 I HN -0.067 nan 8.210 nan 0.000 0.413 24 R N -0.647 119.758 120.500 -0.158 0.000 2.075 24 R HA -0.184 4.156 4.340 -0.000 0.000 0.232 24 R C 2.471 178.752 176.300 -0.032 0.000 1.126 24 R CA 1.224 57.238 56.100 -0.144 0.000 0.963 24 R CB -0.583 29.566 30.300 -0.252 0.000 0.858 24 R HN 0.444 nan 8.270 nan 0.000 0.435 25 H N 1.279 120.299 119.070 -0.084 0.000 2.423 25 H HA -0.056 4.500 4.556 -0.000 0.000 0.297 25 H C 0.918 176.221 175.328 -0.042 0.000 1.075 25 H CA 1.382 57.398 56.048 -0.053 0.000 1.342 25 H CB 0.384 30.119 29.762 -0.045 0.000 1.395 25 H HN 0.317 nan 8.280 nan 0.000 0.530 26 E N 0.155 120.434 120.200 0.132 0.000 2.474 26 E HA 0.209 4.559 4.350 -0.000 0.000 0.194 26 E C 0.685 177.296 176.600 0.019 0.000 1.041 26 E CA -0.001 56.450 56.400 0.085 0.000 0.874 26 E CB 0.442 30.194 29.700 0.085 0.000 0.914 26 E HN 0.343 nan 8.360 nan 0.000 0.498 27 A N 1.416 124.241 122.820 0.009 0.000 2.483 27 A HA 0.123 4.443 4.320 -0.000 0.000 0.238 27 A C 0.453 178.025 177.584 -0.020 0.000 1.070 27 A CA -0.165 51.887 52.037 0.026 0.000 0.770 27 A CB 0.383 19.412 19.000 0.048 0.000 1.008 27 A HN 0.049 nan 8.150 nan 0.000 0.497 28 S N 0.444 116.145 115.700 0.002 0.000 2.568 28 S HA 0.255 4.724 4.470 -0.000 0.000 0.282 28 S C -0.132 174.332 174.600 -0.226 0.000 1.338 28 S CA 0.250 58.350 58.200 -0.167 0.000 1.045 28 S CB 0.440 63.619 63.200 -0.035 0.000 0.873 28 S HN 0.739 nan 8.310 nan 0.000 0.516 29 D N 1.115 121.165 120.400 -0.583 0.000 2.542 29 D HA 0.523 5.163 4.640 -0.000 0.000 0.252 29 D C -1.285 174.541 176.300 -0.791 0.000 1.222 29 D CA -0.317 53.429 54.000 -0.423 0.000 0.895 29 D CB 0.307 40.960 40.800 -0.245 0.000 1.207 29 D HN 0.256 nan 8.370 nan 0.000 0.558 30 F N 2.381 122.065 119.950 -0.444 0.000 2.611 30 F HA 0.592 5.119 4.527 -0.000 0.000 0.324 30 F C -1.799 173.991 175.800 -0.016 0.000 1.061 30 F CA -2.137 55.619 58.000 -0.406 0.000 0.954 30 F CB 1.621 40.133 39.000 -0.813 0.000 1.301 30 F HN 0.133 nan 8.300 nan 0.000 0.482 31 P HA 0.143 nan 4.420 nan 0.000 0.271 31 P C -0.851 176.628 177.300 0.298 0.000 1.218 31 P CA -0.188 63.046 63.100 0.223 0.000 0.780 31 P CB 0.451 32.244 31.700 0.155 0.000 0.901 32 C N 1.443 120.877 119.300 0.223 0.000 2.955 32 C HA 0.335 4.795 4.460 -0.000 0.000 0.229 32 C C 2.003 177.048 174.990 0.092 0.000 1.842 32 C CA 0.022 59.152 59.018 0.186 0.000 1.539 32 C CB -1.260 26.582 27.740 0.171 0.000 2.869 32 C HN 0.722 nan 8.230 nan 0.000 0.503 33 R N 0.591 121.139 120.500 0.080 0.000 2.094 33 R HA -0.114 4.226 4.340 -0.000 0.000 0.239 33 R C 1.827 178.117 176.300 -0.018 0.000 1.137 33 R CA 2.546 58.666 56.100 0.032 0.000 0.943 33 R CB -1.209 29.114 30.300 0.039 0.000 0.850 33 R HN 0.459 nan 8.270 nan 0.000 0.433 34 V N 0.796 120.701 119.914 -0.015 0.000 2.295 34 V HA -0.193 3.927 4.120 -0.000 0.000 0.246 34 V C 3.018 178.923 176.094 -0.316 0.000 1.049 34 V CA 1.900 64.143 62.300 -0.095 0.000 1.024 34 V CB -1.083 30.744 31.823 0.007 0.000 0.648 34 V HN 0.758 nan 8.190 nan 0.000 0.447 35 A N -0.765 121.892 122.820 -0.272 0.000 2.024 35 A HA -0.180 4.139 4.320 -0.000 0.000 0.220 35 A C 2.075 179.491 177.584 -0.280 0.000 1.164 35 A CA 1.476 53.255 52.037 -0.431 0.000 0.643 35 A CB -0.309 18.681 19.000 -0.016 0.000 0.806 35 A HN 0.394 nan 8.150 nan 0.000 0.451 36 K N -0.294 120.019 120.400 -0.145 0.000 2.444 36 K HA 0.282 4.601 4.320 -0.000 0.000 0.193 36 K C 0.084 176.627 176.600 -0.095 0.000 1.024 36 K CA -0.068 56.168 56.287 -0.086 0.000 1.077 36 K CB -0.289 32.195 32.500 -0.027 0.000 0.833 36 K HN 0.471 nan 8.250 nan 0.000 0.517 37 L N 1.691 122.827 121.223 -0.145 0.000 2.426 37 L HA 0.035 4.375 4.340 -0.000 0.000 0.271 37 L C -1.178 175.635 176.870 -0.095 0.000 1.169 37 L CA -1.345 53.430 54.840 -0.108 0.000 0.836 37 L CB 0.324 42.310 42.059 -0.121 0.000 1.112 37 L HN -0.127 nan 8.230 nan 0.000 0.465 38 P HA -0.212 nan 4.420 nan 0.000 0.216 38 P C 1.076 178.354 177.300 -0.036 0.000 1.153 38 P CA 1.390 64.467 63.100 -0.037 0.000 0.858 38 P CB 0.077 31.764 31.700 -0.021 0.000 0.789 39 K N -1.415 118.962 120.400 -0.038 0.000 2.442 39 K HA -0.050 4.269 4.320 -0.000 0.000 0.198 39 K C 0.957 177.541 176.600 -0.027 0.000 1.044 39 K CA 1.243 57.517 56.287 -0.022 0.000 0.948 39 K CB -0.559 31.933 32.500 -0.014 0.000 0.762 39 K HN 0.080 nan 8.250 nan 0.000 0.472 40 N N 0.398 119.047 118.700 -0.084 0.000 2.230 40 N HA 0.013 4.753 4.740 -0.000 0.000 0.202 40 N C 1.509 176.986 175.510 -0.055 0.000 1.119 40 N CA 0.681 53.665 53.050 -0.110 0.000 0.851 40 N CB 0.851 39.073 38.487 -0.441 0.000 0.990 40 N HN 0.420 nan 8.380 nan 0.000 0.497 41 K N 1.337 121.717 120.400 -0.034 0.000 2.074 41 K HA -0.091 4.229 4.320 -0.000 0.000 0.209 41 K C 1.603 178.214 176.600 0.018 0.000 1.048 41 K CA 1.659 57.939 56.287 -0.010 0.000 0.926 41 K CB -1.132 31.364 32.500 -0.007 0.000 0.713 41 K HN 0.385 nan 8.250 nan 0.000 0.444 42 N N -0.598 118.121 118.700 0.032 0.000 2.461 42 N HA 0.043 4.783 4.740 -0.000 0.000 0.188 42 N C 1.377 176.933 175.510 0.076 0.000 1.134 42 N CA 0.007 53.084 53.050 0.044 0.000 0.878 42 N CB 0.275 38.789 38.487 0.044 0.000 0.972 42 N HN 0.380 nan 8.380 nan 0.000 0.456 43 R N -0.110 120.462 120.500 0.119 0.000 2.362 43 R HA 0.183 4.523 4.340 -0.000 0.000 0.227 43 R C -0.465 175.945 176.300 0.184 0.000 0.905 43 R CA 0.046 56.258 56.100 0.187 0.000 1.067 43 R CB 0.272 30.765 30.300 0.320 0.000 1.078 43 R HN 0.161 nan 8.270 nan 0.000 0.516 44 N N 0.856 119.629 118.700 0.122 0.000 2.392 44 N HA 0.116 4.856 4.740 -0.000 0.000 0.283 44 N C 0.161 175.661 175.510 -0.017 0.000 1.003 44 N CA -0.210 52.894 53.050 0.089 0.000 0.892 44 N CB 2.145 40.694 38.487 0.103 0.000 1.193 44 N HN 0.015 nan 8.380 nan 0.000 0.487 45 R N 1.958 122.403 120.500 -0.091 0.000 2.119 45 R HA 0.028 4.368 4.340 -0.000 0.000 0.222 45 R C -0.397 175.556 176.300 -0.578 0.000 1.088 45 R CA 1.227 57.124 56.100 -0.340 0.000 0.984 45 R CB 0.268 30.319 30.300 -0.415 0.000 0.884 45 R HN 0.535 nan 8.270 nan 0.000 0.447 46 Y N -1.133 119.191 120.300 0.040 0.000 2.406 46 Y HA 0.335 4.885 4.550 -0.000 0.000 0.340 46 Y C 0.559 176.483 175.900 0.040 0.000 0.975 46 Y CA -1.069 57.056 58.100 0.042 0.000 1.056 46 Y CB 1.874 40.361 38.460 0.045 0.000 1.210 46 Y HN -0.245 nan 8.280 nan 0.000 0.448 47 R N 0.764 121.372 120.500 0.180 0.000 2.189 47 R HA -0.116 4.223 4.340 -0.000 0.000 0.223 47 R C 0.849 177.215 176.300 0.111 0.000 1.092 47 R CA 1.641 57.808 56.100 0.112 0.000 0.989 47 R CB 0.061 30.411 30.300 0.083 0.000 0.876 47 R HN 0.745 nan 8.270 nan 0.000 0.457 48 D N -0.805 119.677 120.400 0.137 0.000 2.328 48 D HA -0.009 4.631 4.640 -0.000 0.000 0.221 48 D C -0.346 176.002 176.300 0.080 0.000 1.072 48 D CA 0.187 54.242 54.000 0.092 0.000 0.850 48 D CB 0.484 41.328 40.800 0.073 0.000 0.922 48 D HN -0.079 nan 8.370 nan 0.000 0.516 49 V N 0.878 120.861 119.914 0.114 0.000 2.380 49 V HA 0.371 4.491 4.120 -0.000 0.000 0.286 49 V C -0.432 175.706 176.094 0.074 0.000 1.015 49 V CA -0.551 61.796 62.300 0.079 0.000 0.834 49 V CB 1.523 33.412 31.823 0.111 0.000 1.009 49 V HN 0.036 nan 8.190 nan 0.000 0.428 50 S N 6.132 121.840 115.700 0.015 0.000 2.569 50 S HA 0.705 5.175 4.470 -0.000 0.000 0.280 50 S C -2.955 171.600 174.600 -0.076 0.000 1.111 50 S CA -1.125 57.093 58.200 0.029 0.000 0.887 50 S CB 2.951 66.184 63.200 0.054 0.000 1.095 50 S HN 0.595 nan 8.310 nan 0.000 0.476 51 P HA 0.378 nan 4.420 nan 0.000 0.290 51 P C -0.891 176.398 177.300 -0.019 0.000 1.276 51 P CA -0.492 62.552 63.100 -0.094 0.000 0.808 51 P CB 0.322 32.018 31.700 -0.007 0.000 0.966 52 F N 1.328 121.286 119.950 0.014 0.000 2.553 52 F HA -0.048 4.479 4.527 -0.000 0.000 0.356 52 F C 1.986 177.754 175.800 -0.053 0.000 1.142 52 F CA -0.062 57.933 58.000 -0.009 0.000 1.322 52 F CB 0.226 39.151 39.000 -0.126 0.000 1.126 52 F HN 0.325 nan 8.300 nan 0.000 0.599 53 D N 0.539 121.079 120.400 0.234 0.000 2.144 53 D HA -0.204 4.436 4.640 -0.000 0.000 0.199 53 D C 1.902 178.255 176.300 0.089 0.000 0.984 53 D CA 1.963 56.048 54.000 0.143 0.000 0.834 53 D CB -0.387 40.497 40.800 0.140 0.000 0.955 53 D HN 0.729 nan 8.370 nan 0.000 0.465 54 H N -0.027 119.064 119.070 0.035 0.000 2.457 54 H HA 0.053 4.609 4.556 -0.000 0.000 0.294 54 H C 1.436 176.773 175.328 0.016 0.000 1.064 54 H CA 1.676 57.698 56.048 -0.044 0.000 1.330 54 H CB -0.124 29.497 29.762 -0.234 0.000 1.395 54 H HN 0.028 nan 8.280 nan 0.000 0.541 55 S N 0.368 115.824 115.700 -0.406 0.000 2.650 55 S HA 0.153 4.623 4.470 -0.000 0.000 0.240 55 S C 0.699 175.287 174.600 -0.020 0.000 1.007 55 S CA -0.851 57.267 58.200 -0.136 0.000 0.984 55 S CB -0.035 63.090 63.200 -0.125 0.000 0.910 55 S HN 0.613 nan 8.310 nan 0.000 0.509 56 R N 1.146 121.639 120.500 -0.012 0.000 2.641 56 R HA 0.350 4.690 4.340 -0.000 0.000 0.269 56 R C -0.361 175.937 176.300 -0.004 0.000 1.074 56 R CA -0.574 55.529 56.100 0.004 0.000 1.133 56 R CB 0.194 30.526 30.300 0.053 0.000 1.029 56 R HN 0.117 nan 8.270 nan 0.000 0.488 57 I N 2.526 123.067 120.570 -0.049 0.000 2.416 57 I HA 0.123 4.293 4.170 -0.000 0.000 0.288 57 I C 0.327 176.410 176.117 -0.057 0.000 1.051 57 I CA -0.241 61.023 61.300 -0.059 0.000 1.375 57 I CB 0.995 38.926 38.000 -0.114 0.000 1.407 57 I HN 0.618 nan 8.210 nan 0.000 0.516 58 K N 7.020 127.422 120.400 0.004 0.000 2.240 58 K HA 0.489 4.809 4.320 -0.000 0.000 0.271 58 K C -0.481 176.152 176.600 0.055 0.000 1.018 58 K CA -0.657 55.655 56.287 0.042 0.000 0.874 58 K CB 1.555 34.113 32.500 0.098 0.000 1.098 58 K HN 0.431 nan 8.250 nan 0.000 0.458 59 L N 3.316 124.538 121.223 -0.003 0.000 2.461 59 L HA 0.080 4.420 4.340 -0.000 0.000 0.272 59 L C 0.548 177.506 176.870 0.146 0.000 1.197 59 L CA -0.111 54.715 54.840 -0.023 0.000 0.836 59 L CB 0.133 42.158 42.059 -0.057 0.000 1.105 59 L HN 0.593 nan 8.230 nan 0.000 0.477 60 H N 2.894 121.979 119.070 0.026 0.000 2.855 60 H HA 0.173 4.728 4.556 -0.000 0.000 0.238 60 H C -0.385 174.965 175.328 0.036 0.000 1.847 60 H CA -0.483 55.587 56.048 0.036 0.000 1.368 60 H CB 0.088 29.883 29.762 0.054 0.000 1.758 60 H HN 0.485 nan 8.280 nan 0.000 0.546 61 Q N -0.869 119.013 119.800 0.137 0.000 2.353 61 Q HA 0.368 4.707 4.340 -0.000 0.000 0.275 61 Q C 0.011 176.050 176.000 0.064 0.000 1.029 61 Q CA -0.712 55.144 55.803 0.088 0.000 0.848 61 Q CB 1.202 29.984 28.738 0.074 0.000 1.390 61 Q HN 0.345 nan 8.270 nan 0.000 0.401 62 E N 2.615 122.846 120.200 0.051 0.000 2.285 62 E HA -0.131 4.218 4.350 -0.000 0.000 0.194 62 E C 0.812 177.434 176.600 0.037 0.000 0.997 62 E CA 1.603 58.026 56.400 0.040 0.000 0.845 62 E CB -0.406 29.314 29.700 0.033 0.000 0.782 62 E HN 0.747 nan 8.360 nan 0.000 0.491 63 D N 0.852 121.276 120.400 0.040 0.000 2.119 63 D HA -0.095 4.545 4.640 -0.000 0.000 0.199 63 D C 0.534 176.853 176.300 0.033 0.000 0.987 63 D CA 1.412 55.435 54.000 0.039 0.000 0.858 63 D CB -0.029 40.800 40.800 0.049 0.000 1.008 63 D HN 0.360 nan 8.370 nan 0.000 0.450 64 N N 0.407 119.122 118.700 0.025 0.000 2.549 64 N HA 0.017 4.757 4.740 -0.000 0.000 0.290 64 N C -1.237 174.272 175.510 -0.002 0.000 1.122 64 N CA -0.357 52.705 53.050 0.019 0.000 0.885 64 N CB 1.501 39.996 38.487 0.015 0.000 1.455 64 N HN -0.129 nan 8.380 nan 0.000 0.521 65 D N 1.831 122.250 120.400 0.032 0.000 2.328 65 D HA -0.039 4.601 4.640 -0.000 0.000 0.226 65 D C 0.012 176.319 176.300 0.013 0.000 1.066 65 D CA 0.043 54.057 54.000 0.024 0.000 0.861 65 D CB -0.470 40.365 40.800 0.059 0.000 0.912 65 D HN 0.417 nan 8.370 nan 0.000 0.521 66 Y N 0.853 121.095 120.300 -0.096 0.000 2.304 66 Y HA 0.486 5.036 4.550 -0.000 0.000 0.328 66 Y C -0.579 175.239 175.900 -0.135 0.000 1.123 66 Y CA -0.936 57.109 58.100 -0.091 0.000 1.218 66 Y CB 0.626 39.049 38.460 -0.062 0.000 1.207 66 Y HN 0.002 nan 8.280 nan 0.000 0.495 67 I N 5.969 125.805 120.570 -1.224 0.000 2.775 67 I HA 0.234 4.404 4.170 -0.000 0.000 0.295 67 I C -1.421 174.059 176.117 -1.061 0.000 1.287 67 I CA -0.835 59.907 61.300 -0.931 0.000 1.029 67 I CB 1.655 39.406 38.000 -0.415 0.000 1.282 67 I HN 0.662 nan 8.210 nan 0.000 0.426 68 N N 6.328 124.651 118.700 -0.628 0.000 2.671 68 N HA 0.474 5.214 4.740 -0.000 0.000 0.274 68 N C -1.182 174.223 175.510 -0.175 0.000 1.188 68 N CA 0.255 53.148 53.050 -0.262 0.000 1.065 68 N CB 0.302 38.778 38.487 -0.018 0.000 1.415 68 N HN 0.653 nan 8.380 nan 0.000 0.511 69 A N 1.544 124.251 122.820 -0.187 0.000 2.547 69 A HA 0.640 4.960 4.320 -0.000 0.000 0.297 69 A C -0.936 176.595 177.584 -0.088 0.000 1.056 69 A CA -0.640 51.321 52.037 -0.127 0.000 0.688 69 A CB 1.231 20.130 19.000 -0.167 0.000 1.282 69 A HN 0.340 nan 8.150 nan 0.000 0.400 70 S N 0.642 116.314 115.700 -0.047 0.000 2.513 70 S HA 0.628 5.098 4.470 -0.000 0.000 0.299 70 S C -0.923 173.689 174.600 0.020 0.000 1.087 70 S CA -0.502 57.693 58.200 -0.008 0.000 1.012 70 S CB 1.535 64.738 63.200 0.004 0.000 1.044 70 S HN 0.992 nan 8.310 nan 0.000 0.485 71 L N 3.779 125.028 121.223 0.044 0.000 2.265 71 L HA 0.574 4.914 4.340 -0.000 0.000 0.288 71 L C -1.134 175.745 176.870 0.014 0.000 1.058 71 L CA -0.062 54.794 54.840 0.027 0.000 0.809 71 L CB 0.114 42.187 42.059 0.023 0.000 1.179 71 L HN 0.634 nan 8.230 nan 0.000 0.429 72 I N 5.826 126.350 120.570 -0.076 0.000 2.371 72 I HA 0.307 4.476 4.170 -0.000 0.000 0.282 72 I C -0.148 175.709 176.117 -0.434 0.000 1.031 72 I CA -0.535 60.568 61.300 -0.329 0.000 1.180 72 I CB 0.771 38.745 38.000 -0.043 0.000 1.336 72 I HN 0.587 nan 8.210 nan 0.000 0.467 73 K N 7.390 127.269 120.400 -0.869 0.000 2.253 73 K HA 0.448 4.768 4.320 -0.000 0.000 0.277 73 K C -0.687 175.665 176.600 -0.414 0.000 1.053 73 K CA -0.658 55.352 56.287 -0.462 0.000 0.892 73 K CB 0.809 33.153 32.500 -0.259 0.000 1.102 73 K HN 0.432 nan 8.250 nan 0.000 0.469 74 M N 4.341 123.843 119.600 -0.165 0.000 2.103 74 M HA 0.118 4.598 4.480 -0.000 0.000 0.350 74 M C 1.096 177.387 176.300 -0.014 0.000 1.100 74 M CA -0.046 55.230 55.300 -0.041 0.000 1.042 74 M CB 0.183 32.813 32.600 0.050 0.000 1.368 74 M HN 0.860 nan 8.290 nan 0.000 0.404 75 E N 2.652 122.861 120.200 0.014 0.000 2.033 75 E HA -0.235 4.115 4.350 -0.000 0.000 0.199 75 E C 1.664 178.274 176.600 0.017 0.000 1.011 75 E CA 2.199 58.610 56.400 0.019 0.000 0.815 75 E CB -0.521 29.207 29.700 0.047 0.000 0.755 75 E HN 0.802 nan 8.360 nan 0.000 0.451 76 E N -0.296 119.923 120.200 0.031 0.000 2.118 76 E HA -0.059 4.291 4.350 -0.000 0.000 0.195 76 E C 2.215 178.824 176.600 0.015 0.000 0.992 76 E CA 1.072 57.487 56.400 0.025 0.000 0.804 76 E CB -0.245 29.475 29.700 0.034 0.000 0.741 76 E HN 0.492 nan 8.360 nan 0.000 0.458 77 A N 0.136 122.967 122.820 0.018 0.000 2.067 77 A HA -0.074 4.246 4.320 -0.000 0.000 0.217 77 A C 0.730 178.305 177.584 -0.015 0.000 1.156 77 A CA 0.850 52.894 52.037 0.012 0.000 0.683 77 A CB -0.035 18.989 19.000 0.040 0.000 0.808 77 A HN 0.403 nan 8.150 nan 0.000 0.455 78 Q N -2.054 117.731 119.800 -0.026 0.000 2.481 78 Q HA -0.209 4.131 4.340 -0.000 0.000 0.283 78 Q C -0.137 175.808 176.000 -0.091 0.000 1.292 78 Q CA 1.070 56.843 55.803 -0.049 0.000 0.819 78 Q CB -1.631 27.083 28.738 -0.040 0.000 1.202 78 Q HN 0.692 nan 8.270 nan 0.000 0.446 79 R N -0.213 120.212 120.500 -0.124 0.000 2.651 79 R HA 0.607 4.947 4.340 -0.000 0.000 0.278 79 R C -1.419 174.686 176.300 -0.326 0.000 1.010 79 R CA -0.238 55.706 56.100 -0.260 0.000 0.896 79 R CB 2.076 32.179 30.300 -0.328 0.000 1.211 79 R HN 0.063 nan 8.270 nan 0.000 0.456 80 S N 2.126 117.581 115.700 -0.409 0.000 2.536 80 S HA 0.685 5.155 4.470 -0.000 0.000 0.298 80 S C -1.637 172.705 174.600 -0.430 0.000 1.083 80 S CA -0.484 57.533 58.200 -0.304 0.000 0.995 80 S CB 0.920 64.016 63.200 -0.174 0.000 1.058 80 S HN 0.433 nan 8.310 nan 0.000 0.488 81 Y N 0.303 120.560 120.300 -0.071 0.000 2.581 81 Y HA 0.619 5.169 4.550 -0.000 0.000 0.345 81 Y C -0.349 175.525 175.900 -0.043 0.000 1.036 81 Y CA -0.984 57.099 58.100 -0.027 0.000 1.042 81 Y CB 1.082 39.552 38.460 0.017 0.000 1.289 81 Y HN 0.425 nan 8.280 nan 0.000 0.471 82 I N 3.486 124.140 120.570 0.140 0.000 2.418 82 I HA 0.366 4.536 4.170 -0.000 0.000 0.287 82 I C -1.150 174.999 176.117 0.054 0.000 1.008 82 I CA -0.553 60.773 61.300 0.044 0.000 1.104 82 I CB 1.230 39.208 38.000 -0.038 0.000 1.264 82 I HN 0.338 nan 8.210 nan 0.000 0.438 83 L N 5.666 126.911 121.223 0.037 0.000 2.307 83 L HA 0.633 4.973 4.340 -0.000 0.000 0.284 83 L C -0.092 176.784 176.870 0.009 0.000 1.023 83 L CA -0.253 54.606 54.840 0.031 0.000 0.810 83 L CB 1.931 44.004 42.059 0.024 0.000 1.231 83 L HN 0.533 nan 8.230 nan 0.000 0.423 84 T N 1.231 115.806 114.554 0.035 0.000 2.843 84 T HA 0.336 4.686 4.350 -0.000 0.000 0.302 84 T C -1.047 173.683 174.700 0.050 0.000 1.232 84 T CA -0.616 61.494 62.100 0.016 0.000 1.009 84 T CB 1.930 70.793 68.868 -0.009 0.000 1.254 84 T HN 0.684 nan 8.240 nan 0.000 0.504 85 Q N 1.086 120.895 119.800 0.014 0.000 2.382 85 Q HA 0.576 4.916 4.340 -0.000 0.000 0.229 85 Q C 0.585 176.543 176.000 -0.071 0.000 1.006 85 Q CA -0.846 54.973 55.803 0.026 0.000 0.916 85 Q CB 0.149 28.906 28.738 0.031 0.000 1.235 85 Q HN 0.755 nan 8.270 nan 0.000 0.512 86 G N 2.277 111.049 108.800 -0.047 0.000 2.334 86 G HA2 0.236 4.196 3.960 -0.000 0.000 0.261 86 G HA3 0.236 4.196 3.960 -0.000 0.000 0.261 86 G C -2.159 172.598 174.900 -0.237 0.000 1.257 86 G CA -0.916 44.067 45.100 -0.196 0.000 0.935 86 G HN 0.553 nan 8.290 nan 0.000 0.480 87 P HA 0.022 nan 4.420 nan 0.000 0.266 87 P C 0.099 177.322 177.300 -0.128 0.000 1.193 87 P CA 0.109 63.038 63.100 -0.286 0.000 0.770 87 P CB 1.125 32.509 31.700 -0.527 0.000 0.836 88 L N 4.243 125.422 121.223 -0.074 0.000 2.431 88 L HA 0.289 4.628 4.340 -0.000 0.000 0.260 88 L C -1.101 175.761 176.870 -0.013 0.000 1.098 88 L CA -2.190 52.627 54.840 -0.037 0.000 0.800 88 L CB 0.466 42.511 42.059 -0.023 0.000 1.210 88 L HN 0.187 nan 8.230 nan 0.000 0.465 89 P HA -0.159 nan 4.420 nan 0.000 0.216 89 P C 0.651 177.960 177.300 0.015 0.000 1.153 89 P CA 1.274 64.380 63.100 0.009 0.000 0.858 89 P CB -0.000 31.698 31.700 -0.003 0.000 0.789 90 N N -1.615 117.089 118.700 0.008 0.000 2.398 90 N HA -0.019 4.721 4.740 -0.000 0.000 0.188 90 N C 0.644 176.116 175.510 -0.063 0.000 1.122 90 N CA 1.097 54.148 53.050 0.000 0.000 0.866 90 N CB -0.824 37.685 38.487 0.038 0.000 0.970 90 N HN 0.197 nan 8.380 nan 0.000 0.462 91 T N -4.402 110.122 114.554 -0.050 0.000 3.145 91 T HA 0.227 4.577 4.350 -0.000 0.000 0.281 91 T C 1.451 176.082 174.700 -0.115 0.000 1.003 91 T CA -0.314 61.737 62.100 -0.082 0.000 0.901 91 T CB -0.890 68.053 68.868 0.125 0.000 1.112 91 T HN 0.109 nan 8.240 nan 0.000 0.535 92 C N 1.502 120.779 119.300 -0.038 0.000 2.435 92 C HA 0.184 4.644 4.460 -0.000 0.000 0.279 92 C C 3.021 177.965 174.990 -0.076 0.000 1.321 92 C CA 0.888 59.940 59.018 0.057 0.000 1.752 92 C CB -1.310 26.682 27.740 0.420 0.000 1.959 92 C HN 0.785 nan 8.230 nan 0.000 0.500 93 G N -0.475 108.295 108.800 -0.051 0.000 2.408 93 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.217 93 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.217 93 G C 1.101 175.956 174.900 -0.075 0.000 1.150 93 G CA 0.720 45.757 45.100 -0.105 0.000 0.776 93 G HN 0.725 nan 8.290 nan 0.000 0.542 94 H N -1.134 117.934 119.070 -0.004 0.000 2.353 94 H HA -0.014 4.542 4.556 -0.000 0.000 0.300 94 H C 2.197 177.449 175.328 -0.127 0.000 1.090 94 H CA 1.021 57.039 56.048 -0.050 0.000 1.327 94 H CB -0.174 29.557 29.762 -0.052 0.000 1.383 94 H HN 0.346 nan 8.280 nan 0.000 0.508 95 F N 0.543 120.353 119.950 -0.233 0.000 2.091 95 F HA -0.282 4.245 4.527 -0.000 0.000 0.299 95 F C 1.561 177.041 175.800 -0.533 0.000 1.103 95 F CA 1.549 59.253 58.000 -0.493 0.000 1.228 95 F CB -0.379 38.134 39.000 -0.810 0.000 0.984 95 F HN 0.129 nan 8.300 nan 0.000 0.477 96 W N 0.653 121.898 121.300 -0.092 0.000 2.436 96 W HA -0.047 4.613 4.660 -0.000 0.000 0.284 96 W C 2.555 179.023 176.519 -0.086 0.000 1.225 96 W CA 1.013 58.281 57.345 -0.128 0.000 1.271 96 W CB -0.502 28.813 29.460 -0.242 0.000 1.114 96 W HN 0.109 nan 8.180 nan 0.000 0.559 97 E N 0.859 121.118 120.200 0.098 0.000 2.051 97 E HA -0.303 4.047 4.350 -0.000 0.000 0.192 97 E C 2.134 178.744 176.600 0.018 0.000 0.991 97 E CA 1.715 58.172 56.400 0.094 0.000 0.799 97 E CB -0.358 29.381 29.700 0.066 0.000 0.748 97 E HN 0.290 nan 8.360 nan 0.000 0.449 98 M N 0.412 119.935 119.600 -0.129 0.000 2.065 98 M HA -0.193 4.287 4.480 -0.000 0.000 0.259 98 M C 2.163 178.338 176.300 -0.208 0.000 1.069 98 M CA 1.666 56.831 55.300 -0.226 0.000 1.110 98 M CB -0.121 32.272 32.600 -0.345 0.000 1.328 98 M HN 0.077 nan 8.290 nan 0.000 0.405 99 V N 0.215 119.972 119.914 -0.261 0.000 2.282 99 V HA -0.341 3.779 4.120 -0.000 0.000 0.249 99 V C 2.161 178.261 176.094 0.009 0.000 1.057 99 V CA 2.462 64.675 62.300 -0.146 0.000 1.032 99 V CB -1.182 30.628 31.823 -0.023 0.000 0.645 99 V HN 0.790 nan 8.190 nan 0.000 0.447 100 W N 1.087 122.386 121.300 -0.003 0.000 2.353 100 W HA -0.170 4.490 4.660 -0.000 0.000 0.319 100 W C 2.399 178.898 176.519 -0.033 0.000 1.207 100 W CA 2.064 59.419 57.345 0.016 0.000 1.291 100 W CB -0.335 29.147 29.460 0.037 0.000 1.159 100 W HN 0.348 nan 8.180 nan 0.000 0.478 101 E N -0.317 119.938 120.200 0.092 0.000 2.160 101 E HA -0.248 4.101 4.350 -0.000 0.000 0.195 101 E C 1.955 178.472 176.600 -0.139 0.000 0.991 101 E CA 1.190 57.551 56.400 -0.065 0.000 0.810 101 E CB -0.140 29.346 29.700 -0.356 0.000 0.742 101 E HN 0.230 nan 8.360 nan 0.000 0.466 102 Q N -0.014 119.696 119.800 -0.151 0.000 2.360 102 Q HA 0.066 4.406 4.340 -0.000 0.000 0.202 102 Q C -0.048 175.877 176.000 -0.125 0.000 0.915 102 Q CA 0.209 55.941 55.803 -0.119 0.000 0.943 102 Q CB 0.515 29.180 28.738 -0.122 0.000 1.064 102 Q HN 0.198 nan 8.270 nan 0.000 0.511 103 K N 0.289 120.572 120.400 -0.194 0.000 3.129 103 K HA -0.105 4.215 4.320 -0.000 0.000 0.273 103 K C -0.484 176.048 176.600 -0.113 0.000 1.123 103 K CA 0.354 56.512 56.287 -0.215 0.000 0.800 103 K CB -1.979 30.422 32.500 -0.166 0.000 1.238 103 K HN 0.074 nan 8.250 nan 0.000 0.492 104 S N 0.181 115.821 115.700 -0.099 0.000 2.572 104 S HA 0.126 4.596 4.470 -0.000 0.000 0.279 104 S C 1.253 175.831 174.600 -0.036 0.000 1.341 104 S CA -0.376 57.793 58.200 -0.052 0.000 1.043 104 S CB 1.638 64.801 63.200 -0.062 0.000 0.887 104 S HN 0.453 nan 8.310 nan 0.000 0.516 105 R N 0.748 121.209 120.500 -0.064 0.000 2.344 105 R HA 0.255 4.595 4.340 -0.000 0.000 0.209 105 R C 0.607 176.904 176.300 -0.006 0.000 0.886 105 R CA 0.201 56.228 56.100 -0.121 0.000 1.040 105 R CB 0.316 30.315 30.300 -0.501 0.000 1.114 105 R HN 0.704 nan 8.270 nan 0.000 0.547 106 G N 0.055 108.878 108.800 0.037 0.000 2.612 106 G HA2 0.542 4.502 3.960 -0.000 0.000 0.298 106 G HA3 0.542 4.502 3.960 -0.000 0.000 0.298 106 G C -1.726 173.264 174.900 0.150 0.000 1.336 106 G CA -0.383 44.801 45.100 0.140 0.000 0.953 106 G HN -0.015 nan 8.290 nan 0.000 0.482 107 V N 0.734 120.772 119.914 0.208 0.000 2.588 107 V HA 0.550 4.669 4.120 -0.000 0.000 0.304 107 V C -0.502 175.602 176.094 0.015 0.000 1.042 107 V CA -0.694 61.703 62.300 0.161 0.000 0.877 107 V CB 1.895 33.934 31.823 0.360 0.000 0.996 107 V HN 0.591 nan 8.190 nan 0.000 0.425 108 V N 5.746 125.625 119.914 -0.058 0.000 2.409 108 V HA 0.527 4.647 4.120 -0.000 0.000 0.291 108 V C -0.165 175.736 176.094 -0.321 0.000 1.020 108 V CA -0.356 61.849 62.300 -0.157 0.000 0.848 108 V CB 1.594 33.205 31.823 -0.353 0.000 0.990 108 V HN 0.902 nan 8.190 nan 0.000 0.430 109 M N 5.611 125.011 119.600 -0.333 0.000 2.294 109 M HA 0.559 5.039 4.480 -0.000 0.000 0.335 109 M C -0.630 175.568 176.300 -0.170 0.000 1.079 109 M CA -0.466 54.510 55.300 -0.540 0.000 0.982 109 M CB 1.467 33.741 32.600 -0.543 0.000 1.651 109 M HN 0.591 nan 8.290 nan 0.000 0.437 110 L N 3.102 124.186 121.223 -0.232 0.000 3.122 110 L HA 0.354 4.694 4.340 -0.000 0.000 0.274 110 L C -0.373 176.519 176.870 0.037 0.000 1.222 110 L CA -0.452 54.363 54.840 -0.043 0.000 1.028 110 L CB -0.247 41.631 42.059 -0.302 0.000 1.386 110 L HN 0.672 nan 8.230 nan 0.000 0.578 111 N N 1.529 120.286 118.700 0.096 0.000 2.492 111 N HA 0.131 4.871 4.740 -0.000 0.000 0.260 111 N C 0.118 175.803 175.510 0.292 0.000 1.215 111 N CA -0.071 53.075 53.050 0.160 0.000 0.923 111 N CB 0.542 39.127 38.487 0.163 0.000 1.092 111 N HN 0.123 nan 8.380 nan 0.000 0.448 112 R N 1.933 122.536 120.500 0.172 0.000 2.248 112 R HA 0.231 4.571 4.340 -0.000 0.000 0.328 112 R C -1.139 175.241 176.300 0.133 0.000 1.067 112 R CA -0.457 55.730 56.100 0.145 0.000 0.924 112 R CB 0.315 30.684 30.300 0.115 0.000 1.013 112 R HN 0.309 nan 8.270 nan 0.000 0.454 113 V N 6.138 126.112 119.914 0.099 0.000 2.405 113 V HA 0.272 4.392 4.120 -0.000 0.000 0.264 113 V C 1.109 177.236 176.094 0.055 0.000 1.048 113 V CA 0.350 62.705 62.300 0.091 0.000 0.966 113 V CB 0.525 32.379 31.823 0.053 0.000 1.015 113 V HN 0.907 nan 8.190 nan 0.000 0.477 118 S N -0.743 114.985 115.700 0.047 0.000 2.548 118 S HA 0.621 5.091 4.470 -0.000 0.000 0.276 118 S C -0.759 173.880 174.600 0.066 0.000 1.129 118 S CA -0.574 57.655 58.200 0.048 0.000 0.931 118 S CB 1.607 64.827 63.200 0.033 0.000 1.068 118 S HN 0.579 nan 8.310 nan 0.000 0.480 119 L N 2.602 123.872 121.223 0.079 0.000 2.417 119 L HA 0.353 4.692 4.340 -0.000 0.000 0.268 119 L C 0.816 177.736 176.870 0.084 0.000 1.158 119 L CA 0.376 55.276 54.840 0.101 0.000 0.819 119 L CB 0.117 42.263 42.059 0.144 0.000 1.112 119 L HN 0.565 nan 8.230 nan 0.000 0.458 120 K N 2.153 122.607 120.400 0.090 0.000 2.502 120 K HA 0.322 4.642 4.320 -0.000 0.000 0.244 120 K C -0.833 175.813 176.600 0.077 0.000 1.249 120 K CA -0.046 56.288 56.287 0.078 0.000 1.193 120 K CB -0.077 32.489 32.500 0.110 0.000 1.674 120 K HN 0.517 nan 8.250 nan 0.000 0.302 121 C N 0.370 119.713 119.300 0.072 0.000 3.218 121 C HA 0.470 4.930 4.460 -0.000 0.000 0.420 121 C C -0.638 174.395 174.990 0.071 0.000 0.987 121 C CA -0.750 58.318 59.018 0.083 0.000 1.196 121 C CB 0.356 28.210 27.740 0.190 0.000 1.576 121 C HN 0.736 nan 8.230 nan 0.000 0.594 122 A N 3.448 126.297 122.820 0.049 0.000 2.313 122 A HA 0.575 4.895 4.320 -0.000 0.000 0.261 122 A C 0.086 177.672 177.584 0.004 0.000 1.090 122 A CA 0.004 52.053 52.037 0.020 0.000 0.807 122 A CB 0.292 19.303 19.000 0.019 0.000 1.055 122 A HN 1.068 nan 8.150 nan 0.000 0.492 123 Q N 0.863 120.569 119.800 -0.157 0.000 2.431 123 Q HA 0.244 4.584 4.340 -0.000 0.000 0.234 123 Q C -0.332 175.476 176.000 -0.320 0.000 1.203 123 Q CA 0.395 55.903 55.803 -0.491 0.000 0.902 123 Q CB -0.482 27.962 28.738 -0.489 0.000 1.455 123 Q HN 0.699 nan 8.270 nan 0.000 0.515 124 Y N 1.663 121.889 120.300 -0.123 0.000 2.466 124 Y HA 0.354 4.904 4.550 -0.000 0.000 0.272 124 Y C -0.721 175.527 175.900 0.580 0.000 1.169 124 Y CA -1.240 57.018 58.100 0.263 0.000 1.285 124 Y CB -0.384 38.164 38.460 0.147 0.000 1.078 124 Y HN 0.416 nan 8.280 nan 0.000 0.523 125 W N 0.311 121.575 121.300 -0.060 0.000 2.962 125 W HA 0.788 5.448 4.660 -0.000 0.000 0.341 125 W C -3.139 173.333 176.519 -0.078 0.000 1.155 125 W CA -3.208 54.129 57.345 -0.014 0.000 1.165 125 W CB 0.628 29.952 29.460 -0.227 0.000 1.435 125 W HN -0.323 nan 8.180 nan 0.000 0.546 126 P HA -0.001 nan 4.420 nan 0.000 0.271 126 P C 0.058 177.316 177.300 -0.070 0.000 1.216 126 P CA 0.302 63.347 63.100 -0.092 0.000 0.776 126 P CB 1.578 33.262 31.700 -0.027 0.000 0.881 127 Q N 0.979 120.694 119.800 -0.141 0.000 2.302 127 Q HA 0.073 4.412 4.340 -0.000 0.000 0.202 127 Q C 0.354 176.345 176.000 -0.015 0.000 0.936 127 Q CA 1.205 56.964 55.803 -0.073 0.000 0.886 127 Q CB 0.363 29.027 28.738 -0.122 0.000 0.986 127 Q HN 0.471 nan 8.270 nan 0.000 0.487 128 K N 0.423 120.805 120.400 -0.031 0.000 2.371 128 K HA 0.213 4.533 4.320 -0.000 0.000 0.251 128 K C 0.408 176.999 176.600 -0.016 0.000 0.934 128 K CA -0.274 56.001 56.287 -0.020 0.000 0.798 128 K CB 1.845 34.325 32.500 -0.033 0.000 1.204 128 K HN -0.160 nan 8.250 nan 0.000 0.427 129 E N 1.273 121.468 120.200 -0.008 0.000 2.085 129 E HA -0.232 4.117 4.350 -0.000 0.000 0.194 129 E C 1.358 177.947 176.600 -0.019 0.000 0.994 129 E CA 1.655 58.049 56.400 -0.009 0.000 0.801 129 E CB 0.263 29.959 29.700 -0.006 0.000 0.743 129 E HN 0.565 nan 8.360 nan 0.000 0.453 130 E N 0.952 121.139 120.200 -0.022 0.000 2.418 130 E HA -0.129 4.221 4.350 -0.000 0.000 0.197 130 E C 0.077 176.654 176.600 -0.038 0.000 1.026 130 E CA 0.735 57.119 56.400 -0.027 0.000 0.862 130 E CB -0.030 29.655 29.700 -0.026 0.000 0.799 130 E HN 0.103 nan 8.360 nan 0.000 0.518 131 K N 2.941 123.313 120.400 -0.045 0.000 2.459 131 K HA 0.088 4.407 4.320 -0.000 0.000 0.218 131 K C 0.033 176.589 176.600 -0.073 0.000 1.067 131 K CA -0.375 55.875 56.287 -0.062 0.000 1.045 131 K CB 0.767 33.224 32.500 -0.071 0.000 1.623 131 K HN 0.154 nan 8.250 nan 0.000 0.509 132 E N 2.921 123.079 120.200 -0.069 0.000 2.409 132 E HA 0.084 4.434 4.350 -0.000 0.000 0.257 132 E C -0.418 176.110 176.600 -0.120 0.000 1.150 132 E CA 0.050 56.404 56.400 -0.076 0.000 0.942 132 E CB 0.861 30.524 29.700 -0.062 0.000 0.979 132 E HN 0.265 nan 8.360 nan 0.000 0.447 133 M N 1.618 121.132 119.600 -0.144 0.000 2.364 133 M HA 0.455 4.935 4.480 -0.000 0.000 0.334 133 M C -0.430 175.683 176.300 -0.312 0.000 1.107 133 M CA -0.632 54.501 55.300 -0.278 0.000 0.988 133 M CB 1.614 34.010 32.600 -0.341 0.000 1.673 133 M HN 0.394 nan 8.290 nan 0.000 0.441 134 I N 2.824 123.158 120.570 -0.394 0.000 2.418 134 I HA 0.348 4.518 4.170 -0.000 0.000 0.287 134 I C -1.307 174.574 176.117 -0.393 0.000 1.008 134 I CA -0.475 60.670 61.300 -0.258 0.000 1.104 134 I CB 1.454 39.372 38.000 -0.137 0.000 1.264 134 I HN 0.553 nan 8.210 nan 0.000 0.438 135 F N 5.034 124.977 119.950 -0.011 0.000 2.309 135 F HA 0.304 4.831 4.527 -0.000 0.000 0.366 135 F C 1.388 177.190 175.800 0.003 0.000 1.104 135 F CA -0.493 57.517 58.000 0.016 0.000 1.179 135 F CB 0.526 39.570 39.000 0.073 0.000 1.437 135 F HN 0.496 nan 8.300 nan 0.000 0.528 136 E N 0.984 121.230 120.200 0.078 0.000 2.160 136 E HA -0.235 4.115 4.350 -0.000 0.000 0.195 136 E C 1.768 178.412 176.600 0.075 0.000 0.991 136 E CA 1.633 58.064 56.400 0.052 0.000 0.810 136 E CB 0.021 29.727 29.700 0.012 0.000 0.742 136 E HN 0.657 nan 8.360 nan 0.000 0.466 137 D N -0.218 120.242 120.400 0.100 0.000 2.178 137 D HA -0.143 4.497 4.640 -0.000 0.000 0.201 137 D C 1.639 178.004 176.300 0.109 0.000 0.980 137 D CA 1.788 55.846 54.000 0.098 0.000 0.842 137 D CB -0.555 40.303 40.800 0.096 0.000 0.948 137 D HN 0.257 nan 8.370 nan 0.000 0.472 138 T N -4.263 110.368 114.554 0.128 0.000 3.132 138 T HA 0.177 4.527 4.350 -0.000 0.000 0.274 138 T C 0.354 175.089 174.700 0.057 0.000 1.011 138 T CA -0.257 61.904 62.100 0.102 0.000 0.899 138 T CB -0.499 68.438 68.868 0.115 0.000 1.089 138 T HN 0.018 nan 8.240 nan 0.000 0.543 139 N N 0.917 119.654 118.700 0.061 0.000 2.696 139 N HA -0.121 4.619 4.740 -0.000 0.000 0.256 139 N C -1.106 174.394 175.510 -0.018 0.000 1.031 139 N CA 0.422 53.479 53.050 0.013 0.000 0.730 139 N CB -1.752 36.720 38.487 -0.025 0.000 0.894 139 N HN 0.723 nan 8.380 nan 0.000 0.544 140 L N -0.484 120.779 121.223 0.068 0.000 2.388 140 L HA 0.520 4.860 4.340 -0.000 0.000 0.264 140 L C 0.194 177.145 176.870 0.135 0.000 0.998 140 L CA -0.863 54.009 54.840 0.054 0.000 0.817 140 L CB 2.238 44.342 42.059 0.075 0.000 1.338 140 L HN 0.051 nan 8.230 nan 0.000 0.414 141 K N 2.306 122.731 120.400 0.041 0.000 2.324 141 K HA 0.742 5.061 4.320 -0.000 0.000 0.253 141 K C -1.874 174.721 176.600 -0.008 0.000 0.932 141 K CA -0.667 55.632 56.287 0.020 0.000 0.799 141 K CB 2.268 34.754 32.500 -0.023 0.000 1.154 141 K HN 0.425 nan 8.250 nan 0.000 0.425 142 L N 2.473 123.682 121.223 -0.024 0.000 2.410 142 L HA 0.531 4.871 4.340 -0.000 0.000 0.270 142 L C -1.554 175.277 176.870 -0.066 0.000 0.983 142 L CA 0.131 54.910 54.840 -0.102 0.000 0.822 142 L CB 2.377 44.315 42.059 -0.202 0.000 1.285 142 L HN 0.683 nan 8.230 nan 0.000 0.409 143 T N 4.945 119.467 114.554 -0.054 0.000 2.886 143 T HA 0.478 4.828 4.350 -0.000 0.000 0.292 143 T C -1.015 173.679 174.700 -0.009 0.000 1.012 143 T CA -0.418 61.665 62.100 -0.028 0.000 0.982 143 T CB 1.626 70.482 68.868 -0.020 0.000 1.018 143 T HN 0.552 nan 8.240 nan 0.000 0.451 144 L N 4.389 125.616 121.223 0.006 0.000 2.313 144 L HA 0.330 4.670 4.340 -0.000 0.000 0.282 144 L C 0.592 177.469 176.870 0.011 0.000 1.092 144 L CA 0.008 54.862 54.840 0.023 0.000 0.831 144 L CB 0.007 42.092 42.059 0.043 0.000 1.159 144 L HN 0.612 nan 8.230 nan 0.000 0.442 145 I N 2.185 122.761 120.570 0.010 0.000 2.927 145 I HA 0.165 4.335 4.170 -0.000 0.000 0.268 145 I C 0.754 176.874 176.117 0.004 0.000 1.153 145 I CA 0.919 62.223 61.300 0.007 0.000 1.459 145 I CB -0.811 37.195 38.000 0.010 0.000 1.149 145 I HN 0.766 nan 8.210 nan 0.000 0.443 146 S N 0.273 115.974 115.700 0.001 0.000 2.595 146 S HA 0.535 5.005 4.470 -0.000 0.000 0.270 146 S C -1.007 173.586 174.600 -0.011 0.000 1.145 146 S CA -0.795 57.402 58.200 -0.004 0.000 0.825 146 S CB 2.859 66.055 63.200 -0.007 0.000 1.107 146 S HN 0.233 nan 8.310 nan 0.000 0.461 147 E N 0.591 120.783 120.200 -0.014 0.000 2.291 147 E HA 0.370 4.720 4.350 -0.000 0.000 0.276 147 E C -2.233 174.346 176.600 -0.036 0.000 0.896 147 E CA -0.452 55.935 56.400 -0.022 0.000 0.774 147 E CB 1.805 31.506 29.700 0.002 0.000 1.227 147 E HN 0.576 nan 8.360 nan 0.000 0.413 148 D N 5.608 125.973 120.400 -0.058 0.000 2.461 148 D HA 0.320 4.959 4.640 -0.000 0.000 0.240 148 D C -0.521 175.701 176.300 -0.131 0.000 1.094 148 D CA -0.406 53.546 54.000 -0.080 0.000 0.868 148 D CB 0.642 41.399 40.800 -0.071 0.000 1.062 148 D HN 0.494 nan 8.370 nan 0.000 0.530 149 I N 3.469 123.966 120.570 -0.123 0.000 2.352 149 I HA 0.171 4.341 4.170 -0.000 0.000 0.290 149 I C 0.972 176.949 176.117 -0.233 0.000 1.036 149 I CA -0.082 61.121 61.300 -0.162 0.000 1.336 149 I CB 0.789 38.729 38.000 -0.100 0.000 1.407 149 I HN 0.016 nan 8.210 nan 0.000 0.497 150 K N 3.087 123.260 120.400 -0.379 0.000 2.279 150 K HA 0.369 4.689 4.320 -0.000 0.000 0.238 150 K C 0.873 177.248 176.600 -0.376 0.000 1.084 150 K CA -0.718 55.309 56.287 -0.434 0.000 0.885 150 K CB 1.357 33.423 32.500 -0.723 0.000 1.319 150 K HN 0.402 nan 8.250 nan 0.000 0.494 151 S N 0.100 115.591 115.700 -0.349 0.000 2.365 151 S HA -0.200 4.269 4.470 -0.000 0.000 0.221 151 S C 1.496 175.994 174.600 -0.170 0.000 1.037 151 S CA 2.082 60.151 58.200 -0.218 0.000 1.060 151 S CB -0.198 62.924 63.200 -0.130 0.000 0.974 151 S HN 0.578 nan 8.310 nan 0.000 0.427 152 Y N -0.049 120.186 120.300 -0.110 0.000 2.557 152 Y HA 0.549 5.099 4.550 -0.000 0.000 0.247 152 Y C -0.075 175.655 175.900 -0.284 0.000 1.164 152 Y CA -1.411 56.550 58.100 -0.232 0.000 1.218 152 Y CB -0.797 37.496 38.460 -0.278 0.000 1.210 152 Y HN 0.403 nan 8.280 nan 0.000 0.529 153 Y N -2.274 117.859 120.300 -0.278 0.000 2.656 153 Y HA 0.826 5.376 4.550 -0.000 0.000 0.334 153 Y C -1.347 174.516 175.900 -0.062 0.000 1.179 153 Y CA -1.643 56.374 58.100 -0.139 0.000 1.050 153 Y CB 1.324 39.879 38.460 0.158 0.000 1.308 153 Y HN -0.148 nan 8.280 nan 0.000 0.456 154 T N 2.247 116.818 114.554 0.029 0.000 2.886 154 T HA 0.596 4.946 4.350 -0.000 0.000 0.292 154 T C -1.514 173.248 174.700 0.103 0.000 1.012 154 T CA -0.725 61.339 62.100 -0.060 0.000 0.982 154 T CB 1.760 70.609 68.868 -0.033 0.000 1.018 154 T HN 0.618 nan 8.240 nan 0.000 0.451 155 V N 3.937 123.838 119.914 -0.021 0.000 2.384 155 V HA 0.559 4.679 4.120 -0.000 0.000 0.287 155 V C 0.014 176.016 176.094 -0.153 0.000 1.020 155 V CA -0.850 61.354 62.300 -0.161 0.000 0.850 155 V CB 1.387 33.104 31.823 -0.177 0.000 0.987 155 V HN 0.698 nan 8.190 nan 0.000 0.436 156 R N 3.037 123.441 120.500 -0.161 0.000 2.637 156 R HA 0.573 4.913 4.340 -0.000 0.000 0.291 156 R C -0.751 175.501 176.300 -0.081 0.000 0.963 156 R CA -0.704 55.342 56.100 -0.091 0.000 0.901 156 R CB 2.404 32.650 30.300 -0.089 0.000 1.160 156 R HN 0.683 nan 8.270 nan 0.000 0.457 157 Q N 2.969 122.745 119.800 -0.040 0.000 2.307 157 Q HA 0.469 4.809 4.340 -0.000 0.000 0.262 157 Q C -1.366 174.642 176.000 0.014 0.000 0.961 157 Q CA -0.528 55.269 55.803 -0.011 0.000 0.882 157 Q CB 1.161 29.894 28.738 -0.008 0.000 1.264 157 Q HN 0.454 nan 8.270 nan 0.000 0.446 158 L N 2.421 123.667 121.223 0.038 0.000 2.401 158 L HA 0.529 4.869 4.340 -0.000 0.000 0.266 158 L C -0.655 176.233 176.870 0.029 0.000 0.991 158 L CA -0.752 54.106 54.840 0.030 0.000 0.818 158 L CB 2.266 44.347 42.059 0.037 0.000 1.321 158 L HN 0.606 nan 8.230 nan 0.000 0.413 159 E N 2.623 122.829 120.200 0.010 0.000 2.113 159 E HA 0.431 4.781 4.350 -0.000 0.000 0.273 159 E C -1.588 175.018 176.600 0.010 0.000 0.924 159 E CA -0.827 55.590 56.400 0.029 0.000 0.764 159 E CB 1.720 31.437 29.700 0.029 0.000 1.104 159 E HN 0.403 nan 8.360 nan 0.000 0.406 160 L N 4.385 125.647 121.223 0.065 0.000 2.282 160 L HA 0.425 4.765 4.340 -0.000 0.000 0.288 160 L C -0.917 176.055 176.870 0.170 0.000 1.033 160 L CA -0.137 54.749 54.840 0.077 0.000 0.807 160 L CB 1.470 43.633 42.059 0.174 0.000 1.209 160 L HN 0.629 nan 8.230 nan 0.000 0.423 161 E N 3.836 124.062 120.200 0.043 0.000 2.191 161 E HA 0.211 4.561 4.350 -0.000 0.000 0.263 161 E C -0.999 175.463 176.600 -0.229 0.000 0.881 161 E CA -0.727 55.656 56.400 -0.029 0.000 0.757 161 E CB 1.026 30.713 29.700 -0.022 0.000 1.147 161 E HN 0.636 nan 8.360 nan 0.000 0.414 162 N N 5.654 124.016 118.700 -0.563 0.000 2.402 162 N HA 0.035 4.775 4.740 -0.000 0.000 0.259 162 N C 0.821 176.118 175.510 -0.355 0.000 1.167 162 N CA 0.144 52.739 53.050 -0.757 0.000 0.949 162 N CB 0.519 38.166 38.487 -1.400 0.000 1.212 162 N HN 0.691 nan 8.380 nan 0.000 0.493 163 L N 2.216 123.307 121.223 -0.219 0.000 2.353 163 L HA -0.132 4.208 4.340 -0.000 0.000 0.220 163 L C 1.723 178.529 176.870 -0.106 0.000 1.133 163 L CA 0.877 55.643 54.840 -0.123 0.000 0.798 163 L CB -0.284 41.730 42.059 -0.075 0.000 0.922 163 L HN 0.478 nan 8.230 nan 0.000 0.445 164 T N -1.717 112.754 114.554 -0.138 0.000 2.896 164 T HA -0.093 4.257 4.350 -0.000 0.000 0.263 164 T C 1.828 176.487 174.700 -0.069 0.000 1.050 164 T CA 1.749 63.795 62.100 -0.089 0.000 1.140 164 T CB -0.049 68.767 68.868 -0.086 0.000 0.877 164 T HN 0.511 nan 8.240 nan 0.000 0.457 165 T N -1.178 113.319 114.554 -0.094 0.000 3.023 165 T HA 0.224 4.574 4.350 -0.000 0.000 0.253 165 T C 0.845 175.533 174.700 -0.019 0.000 1.038 165 T CA -0.051 62.029 62.100 -0.033 0.000 0.962 165 T CB -0.046 68.827 68.868 0.008 0.000 1.018 165 T HN 0.341 nan 8.240 nan 0.000 0.521 166 Q N 0.387 120.155 119.800 -0.055 0.000 2.406 166 Q HA -0.170 4.170 4.340 -0.000 0.000 0.236 166 Q C -0.665 175.346 176.000 0.018 0.000 0.799 166 Q CA 0.962 56.749 55.803 -0.026 0.000 1.286 166 Q CB -1.563 27.172 28.738 -0.004 0.000 1.615 166 Q HN 0.748 nan 8.270 nan 0.000 0.621 167 E N 0.893 121.120 120.200 0.044 0.000 2.349 167 E HA 0.331 4.681 4.350 -0.000 0.000 0.265 167 E C 0.319 177.071 176.600 0.253 0.000 1.064 167 E CA 0.538 57.053 56.400 0.192 0.000 0.886 167 E CB 0.913 30.837 29.700 0.373 0.000 1.036 167 E HN 0.240 nan 8.360 nan 0.000 0.413 168 T N 0.297 115.022 114.554 0.284 0.000 2.906 168 T HA 0.700 5.050 4.350 -0.000 0.000 0.295 168 T C -0.331 174.530 174.700 0.269 0.000 1.061 168 T CA -1.119 61.148 62.100 0.279 0.000 1.000 168 T CB 1.629 70.582 68.868 0.142 0.000 1.103 168 T HN 0.371 nan 8.240 nan 0.000 0.486 169 R N 0.380 121.035 120.500 0.258 0.000 2.698 169 R HA 0.487 4.827 4.340 -0.000 0.000 0.275 169 R C -1.071 175.295 176.300 0.110 0.000 1.001 169 R CA -0.900 55.278 56.100 0.130 0.000 0.896 169 R CB 2.451 32.765 30.300 0.022 0.000 1.218 169 R HN 0.854 nan 8.270 nan 0.000 0.462 170 E N 3.475 123.718 120.200 0.071 0.000 2.227 170 E HA 0.243 4.593 4.350 -0.000 0.000 0.282 170 E C -0.722 175.918 176.600 0.067 0.000 1.015 170 E CA -0.504 55.934 56.400 0.064 0.000 0.823 170 E CB 0.802 30.531 29.700 0.048 0.000 1.081 170 E HN 0.285 nan 8.360 nan 0.000 0.396 171 I N 5.704 126.333 120.570 0.098 0.000 2.406 171 I HA 0.274 4.444 4.170 -0.000 0.000 0.290 171 I C -0.198 176.004 176.117 0.143 0.000 0.999 171 I CA -0.812 60.578 61.300 0.150 0.000 1.124 171 I CB 1.243 39.410 38.000 0.278 0.000 1.289 171 I HN 0.600 nan 8.210 nan 0.000 0.441 172 L N 5.742 127.048 121.223 0.139 0.000 2.275 172 L HA 0.358 4.698 4.340 -0.000 0.000 0.288 172 L C 0.072 177.026 176.870 0.140 0.000 1.046 172 L CA -0.381 54.510 54.840 0.085 0.000 0.805 172 L CB 0.827 42.985 42.059 0.165 0.000 1.193 172 L HN 0.516 nan 8.230 nan 0.000 0.426 173 H N 4.514 123.509 119.070 -0.125 0.000 2.551 173 H HA 0.362 4.918 4.556 -0.000 0.000 0.321 173 H C -1.576 173.603 175.328 -0.248 0.000 1.028 173 H CA -0.562 55.459 56.048 -0.046 0.000 1.215 173 H CB 1.081 30.817 29.762 -0.044 0.000 1.414 173 H HN 0.320 nan 8.280 nan 0.000 0.480 174 F N 4.390 124.258 119.950 -0.137 0.000 2.402 174 F HA 0.218 4.745 4.527 -0.000 0.000 0.355 174 F C 0.442 176.355 175.800 0.188 0.000 1.123 174 F CA -0.570 57.508 58.000 0.130 0.000 1.021 174 F CB 0.935 39.976 39.000 0.067 0.000 1.160 174 F HN 0.553 nan 8.300 nan 0.000 0.451 175 H N 3.918 123.170 119.070 0.303 0.000 2.638 175 H HA 0.230 4.786 4.556 -0.000 0.000 0.317 175 H C -1.501 173.920 175.328 0.156 0.000 1.006 175 H CA -0.898 55.236 56.048 0.143 0.000 1.222 175 H CB 0.833 30.631 29.762 0.060 0.000 1.419 175 H HN 0.687 nan 8.280 nan 0.000 0.489 176 Y N 5.031 125.283 120.300 -0.080 0.000 2.404 176 Y HA 0.031 4.581 4.550 -0.000 0.000 0.344 176 Y C 1.126 176.919 175.900 -0.179 0.000 0.995 176 Y CA 0.207 58.072 58.100 -0.391 0.000 1.201 176 Y CB 1.096 39.093 38.460 -0.772 0.000 1.151 176 Y HN 0.726 nan 8.280 nan 0.000 0.517 177 T N -1.264 112.984 114.554 -0.510 0.000 3.086 177 T HA 0.007 4.356 4.350 -0.000 0.000 0.250 177 T C 0.760 175.349 174.700 -0.184 0.000 1.074 177 T CA 0.580 62.448 62.100 -0.387 0.000 0.988 177 T CB -0.331 68.282 68.868 -0.425 0.000 0.988 177 T HN 0.643 nan 8.240 nan 0.000 0.530 178 T N -1.695 112.693 114.554 -0.277 0.000 3.313 178 T HA 0.313 4.663 4.350 -0.000 0.000 0.263 178 T C -0.884 173.935 174.700 0.198 0.000 0.983 178 T CA -0.822 61.234 62.100 -0.073 0.000 0.963 178 T CB -0.476 68.297 68.868 -0.158 0.000 1.141 178 T HN 0.371 nan 8.240 nan 0.000 0.526 179 W N 4.441 125.814 121.300 0.123 0.000 2.391 179 W HA 0.445 5.105 4.660 -0.000 0.000 0.312 179 W C -2.989 173.539 176.519 0.015 0.000 1.003 179 W CA -3.411 53.998 57.345 0.106 0.000 1.375 179 W CB 1.764 31.311 29.460 0.144 0.000 1.253 179 W HN 0.100 nan 8.180 nan 0.000 0.416 180 P HA -0.026 nan 4.420 nan 0.000 0.271 180 P C 0.048 177.395 177.300 0.079 0.000 1.218 180 P CA 0.121 63.325 63.100 0.174 0.000 0.780 180 P CB 1.270 33.056 31.700 0.143 0.000 0.901 181 D N 2.007 122.388 120.400 -0.032 0.000 2.488 181 D HA -0.040 4.600 4.640 -0.000 0.000 0.238 181 D C 0.505 176.731 176.300 -0.125 0.000 1.138 181 D CA 0.279 54.114 54.000 -0.273 0.000 0.873 181 D CB -0.348 40.245 40.800 -0.346 0.000 1.183 181 D HN 0.313 nan 8.370 nan 0.000 0.458 182 F N -0.660 119.255 119.950 -0.060 0.000 2.825 182 F HA -0.218 4.309 4.527 -0.000 0.000 0.358 182 F C 1.152 176.950 175.800 -0.003 0.000 0.639 182 F CA 1.006 58.983 58.000 -0.039 0.000 1.153 182 F CB -1.709 37.271 39.000 -0.033 0.000 1.610 182 F HN 0.382 nan 8.300 nan 0.000 0.305 183 G N -0.553 108.348 108.800 0.168 0.000 2.990 183 G HA2 0.743 4.703 3.960 -0.000 0.000 0.208 183 G HA3 0.743 4.703 3.960 -0.000 0.000 0.208 183 G C -0.481 174.559 174.900 0.232 0.000 1.334 183 G CA -0.008 45.190 45.100 0.162 0.000 1.024 183 G HN 0.763 nan 8.290 nan 0.000 0.574 184 V N -3.432 116.466 119.914 -0.028 0.000 3.102 184 V HA 0.763 4.883 4.120 -0.000 0.000 0.312 184 V C -2.874 172.637 176.094 -0.971 0.000 1.135 184 V CA -2.462 59.514 62.300 -0.540 0.000 1.022 184 V CB 1.637 33.049 31.823 -0.684 0.000 1.056 184 V HN 0.515 nan 8.190 nan 0.000 0.436 185 P HA 0.328 nan 4.420 nan 0.000 0.270 185 P C 1.107 178.055 177.300 -0.588 0.000 1.223 185 P CA 0.880 63.255 63.100 -1.209 0.000 0.785 185 P CB 0.459 31.346 31.700 -1.355 0.000 0.923 186 E N 0.662 120.679 120.200 -0.304 0.000 2.171 186 E HA -0.122 4.228 4.350 -0.000 0.000 0.197 186 E C 0.841 177.355 176.600 -0.144 0.000 0.997 186 E CA 1.863 58.151 56.400 -0.187 0.000 0.810 186 E CB -0.616 28.991 29.700 -0.155 0.000 0.738 186 E HN 0.656 nan 8.360 nan 0.000 0.467 187 S N -3.762 111.863 115.700 -0.125 0.000 2.578 187 S HA 0.451 4.921 4.470 -0.000 0.000 0.272 187 S C -2.764 171.918 174.600 0.136 0.000 1.145 187 S CA -0.376 57.828 58.200 0.006 0.000 0.835 187 S CB 1.632 64.824 63.200 -0.015 0.000 1.104 187 S HN -0.080 nan 8.310 nan 0.000 0.458 188 P HA -0.015 nan 4.420 nan 0.000 0.215 188 P C 1.696 179.054 177.300 0.097 0.000 1.153 188 P CA 2.289 65.451 63.100 0.104 0.000 0.853 188 P CB -0.164 31.456 31.700 -0.133 0.000 0.788 189 A N 0.116 122.961 122.820 0.042 0.000 1.877 189 A HA -0.218 4.102 4.320 -0.000 0.000 0.216 189 A C 2.436 180.037 177.584 0.029 0.000 1.186 189 A CA 2.566 54.622 52.037 0.031 0.000 0.620 189 A CB -1.709 17.319 19.000 0.046 0.000 0.822 189 A HN 0.341 nan 8.150 nan 0.000 0.443 190 S N -1.080 114.617 115.700 -0.005 0.000 2.382 190 S HA -0.181 4.289 4.470 -0.000 0.000 0.228 190 S C 1.861 176.480 174.600 0.032 0.000 1.027 190 S CA 1.480 59.622 58.200 -0.096 0.000 0.991 190 S CB -0.752 62.090 63.200 -0.596 0.000 0.823 190 S HN 0.612 nan 8.310 nan 0.000 0.469 191 F N 2.621 122.495 119.950 -0.128 0.000 2.102 191 F HA 0.078 4.605 4.527 -0.000 0.000 0.298 191 F C 1.889 177.615 175.800 -0.124 0.000 1.105 191 F CA 1.291 59.185 58.000 -0.176 0.000 1.239 191 F CB -0.508 38.414 39.000 -0.131 0.000 0.991 191 F HN 0.165 nan 8.300 nan 0.000 0.474 192 L N 0.251 121.241 121.223 -0.388 0.000 2.093 192 L HA -0.216 4.124 4.340 -0.000 0.000 0.208 192 L C 2.263 178.610 176.870 -0.871 0.000 1.085 192 L CA 1.550 55.894 54.840 -0.828 0.000 0.755 192 L CB -0.953 40.752 42.059 -0.589 0.000 0.904 192 L HN 0.259 nan 8.230 nan 0.000 0.435 193 N N 0.401 118.922 118.700 -0.298 0.000 2.120 193 N HA -0.259 4.481 4.740 -0.000 0.000 0.188 193 N C 1.756 177.214 175.510 -0.087 0.000 1.024 193 N CA 1.350 54.365 53.050 -0.058 0.000 0.852 193 N CB -0.213 38.395 38.487 0.202 0.000 1.003 193 N HN 0.221 nan 8.380 nan 0.000 0.424 194 F N 0.631 120.459 119.950 -0.204 0.000 2.102 194 F HA -0.059 4.468 4.527 -0.000 0.000 0.298 194 F C 2.029 177.653 175.800 -0.292 0.000 1.105 194 F CA 0.936 58.791 58.000 -0.242 0.000 1.239 194 F CB -0.800 38.197 39.000 -0.005 0.000 0.991 194 F HN 0.156 nan 8.300 nan 0.000 0.474 195 L N 0.072 121.008 121.223 -0.478 0.000 2.043 195 L HA -0.238 4.102 4.340 -0.000 0.000 0.212 195 L C 2.197 178.871 176.870 -0.328 0.000 1.075 195 L CA 1.993 56.517 54.840 -0.526 0.000 0.752 195 L CB -1.255 40.295 42.059 -0.848 0.000 0.891 195 L HN 0.262 nan 8.230 nan 0.000 0.432 196 F N -0.726 119.047 119.950 -0.295 0.000 2.186 196 F HA -0.164 4.363 4.527 -0.000 0.000 0.299 196 F C 2.299 177.951 175.800 -0.247 0.000 1.090 196 F CA 0.231 58.097 58.000 -0.224 0.000 1.307 196 F CB -0.289 38.627 39.000 -0.141 0.000 1.019 196 F HN 0.030 nan 8.300 nan 0.000 0.489 197 K N 0.558 120.876 120.400 -0.136 0.000 2.097 197 K HA -0.106 4.214 4.320 -0.000 0.000 0.206 197 K C 2.046 178.391 176.600 -0.424 0.000 1.049 197 K CA 0.923 57.099 56.287 -0.186 0.000 0.933 197 K CB -0.869 31.502 32.500 -0.214 0.000 0.717 197 K HN 0.181 nan 8.250 nan 0.000 0.442 198 V N 1.289 120.744 119.914 -0.765 0.000 2.358 198 V HA -0.197 3.923 4.120 -0.000 0.000 0.246 198 V C 2.421 178.235 176.094 -0.466 0.000 1.047 198 V CA 1.543 63.227 62.300 -1.028 0.000 1.035 198 V CB -0.456 30.857 31.823 -0.850 0.000 0.658 198 V HN 0.277 nan 8.190 nan 0.000 0.452 199 R N -0.144 120.205 120.500 -0.251 0.000 2.075 199 R HA -0.146 4.194 4.340 -0.000 0.000 0.232 199 R C 2.356 178.598 176.300 -0.097 0.000 1.126 199 R CA 1.490 57.515 56.100 -0.125 0.000 0.963 199 R CB -0.294 29.975 30.300 -0.052 0.000 0.858 199 R HN 0.583 nan 8.270 nan 0.000 0.435 200 E N 0.407 120.554 120.200 -0.088 0.000 2.118 200 E HA -0.192 4.158 4.350 -0.000 0.000 0.195 200 E C 2.011 178.607 176.600 -0.008 0.000 0.992 200 E CA 1.706 58.083 56.400 -0.039 0.000 0.804 200 E CB 0.006 29.700 29.700 -0.010 0.000 0.741 200 E HN 0.348 nan 8.360 nan 0.000 0.458 201 S N -0.917 114.777 115.700 -0.010 0.000 2.447 201 S HA -0.044 4.426 4.470 -0.000 0.000 0.233 201 S C 1.701 176.323 174.600 0.036 0.000 1.006 201 S CA 0.906 59.152 58.200 0.076 0.000 0.957 201 S CB 0.077 63.414 63.200 0.227 0.000 0.773 201 S HN 0.414 nan 8.310 nan 0.000 0.507 202 G N 0.179 108.975 108.800 -0.007 0.000 2.157 202 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.248 202 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.248 202 G C 0.819 175.710 174.900 -0.015 0.000 0.979 202 G CA 0.419 45.528 45.100 0.016 0.000 0.650 202 G HN 0.594 nan 8.290 nan 0.000 0.529 203 S N -0.382 115.283 115.700 -0.059 0.000 2.481 203 S HA 0.135 4.605 4.470 -0.000 0.000 0.231 203 S C 1.940 176.508 174.600 -0.054 0.000 0.996 203 S CA 1.075 59.222 58.200 -0.089 0.000 0.942 203 S CB -0.063 63.122 63.200 -0.026 0.000 0.768 203 S HN 0.521 nan 8.310 nan 0.000 0.520 204 L N 0.919 122.118 121.223 -0.041 0.000 2.640 204 L HA 0.246 4.585 4.340 -0.000 0.000 0.230 204 L C 0.972 177.821 176.870 -0.035 0.000 1.123 204 L CA -0.237 54.572 54.840 -0.053 0.000 0.900 204 L CB -0.021 41.999 42.059 -0.066 0.000 1.146 204 L HN 0.121 nan 8.230 nan 0.000 0.484 205 S N 0.890 116.617 115.700 0.046 0.000 2.560 205 S HA 0.111 4.581 4.470 -0.000 0.000 0.284 205 S C -1.328 173.281 174.600 0.015 0.000 1.327 205 S CA -0.980 57.250 58.200 0.051 0.000 1.055 205 S CB 0.994 64.266 63.200 0.120 0.000 0.868 205 S HN -0.020 nan 8.310 nan 0.000 0.506 206 P HA -0.044 nan 4.420 nan 0.000 0.223 206 P C 0.643 177.882 177.300 -0.101 0.000 1.144 206 P CA 0.987 64.044 63.100 -0.073 0.000 0.783 206 P CB 0.066 31.724 31.700 -0.071 0.000 0.771 207 E N -1.923 118.183 120.200 -0.156 0.000 2.204 207 E HA -0.119 4.231 4.350 -0.000 0.000 0.194 207 E C 0.322 176.677 176.600 -0.408 0.000 0.989 207 E CA 0.742 56.962 56.400 -0.301 0.000 0.824 207 E CB -0.284 29.165 29.700 -0.419 0.000 0.756 207 E HN 0.520 nan 8.360 nan 0.000 0.477 208 H N -1.229 117.803 119.070 -0.063 0.000 2.649 208 H HA 0.452 5.008 4.556 -0.000 0.000 0.337 208 H C 0.587 175.866 175.328 -0.083 0.000 1.282 208 H CA -0.470 55.536 56.048 -0.070 0.000 1.333 208 H CB 0.875 30.602 29.762 -0.058 0.000 1.787 208 H HN 0.057 nan 8.280 nan 0.000 0.632 209 G N -0.052 108.782 108.800 0.057 0.000 2.653 209 G HA2 0.254 4.213 3.960 -0.000 0.000 0.265 209 G HA3 0.254 4.213 3.960 -0.000 0.000 0.265 209 G C -2.326 172.556 174.900 -0.030 0.000 1.237 209 G CA -1.145 43.942 45.100 -0.021 0.000 0.946 209 G HN 0.372 nan 8.290 nan 0.000 0.522 210 P HA 0.136 nan 4.420 nan 0.000 0.268 210 P C 0.176 177.447 177.300 -0.049 0.000 1.205 210 P CA -0.401 62.651 63.100 -0.080 0.000 0.771 210 P CB 1.021 32.677 31.700 -0.073 0.000 0.858 211 V N 4.777 124.671 119.914 -0.033 0.000 2.715 211 V HA 0.075 4.195 4.120 -0.000 0.000 0.299 211 V C -0.254 175.872 176.094 0.053 0.000 1.054 211 V CA -0.077 62.238 62.300 0.025 0.000 1.077 211 V CB 0.799 32.669 31.823 0.078 0.000 0.972 211 V HN 0.159 nan 8.190 nan 0.000 0.484 212 V N 7.200 127.131 119.914 0.028 0.000 2.407 212 V HA 0.424 4.544 4.120 -0.000 0.000 0.278 212 V C -0.110 176.025 176.094 0.068 0.000 1.037 212 V CA -0.280 62.028 62.300 0.013 0.000 0.900 212 V CB 1.472 33.231 31.823 -0.108 0.000 0.983 212 V HN 0.703 nan 8.190 nan 0.000 0.459 213 V N 5.611 125.569 119.914 0.073 0.000 2.540 213 V HA 0.714 4.834 4.120 -0.000 0.000 0.302 213 V C -0.481 175.643 176.094 0.051 0.000 1.035 213 V CA -0.548 61.755 62.300 0.005 0.000 0.873 213 V CB 1.626 33.459 31.823 0.017 0.000 0.992 213 V HN 1.195 nan 8.190 nan 0.000 0.428 214 H N 2.567 121.606 119.070 -0.051 0.000 2.948 214 H HA 0.960 5.516 4.556 -0.000 0.000 0.315 214 H C -0.415 174.856 175.328 -0.094 0.000 1.360 214 H CA 0.032 56.047 56.048 -0.054 0.000 1.125 214 H CB 1.673 31.429 29.762 -0.009 0.000 1.844 214 H HN 0.763 nan 8.280 nan 0.000 0.529 215 A N 0.626 123.499 122.820 0.088 0.000 1.905 215 A HA 0.430 4.750 4.320 -0.000 0.000 0.173 215 A C 1.051 178.737 177.584 0.170 0.000 1.379 215 A CA 0.513 52.552 52.037 0.004 0.000 2.322 215 A CB -0.636 18.240 19.000 -0.206 0.000 2.641 215 A HN 1.033 nan 8.150 nan 0.000 1.109 216 S N -0.728 114.997 115.700 0.041 0.000 2.527 216 S HA 0.462 4.932 4.470 -0.000 0.000 0.225 216 S C 1.838 176.557 174.600 0.198 0.000 1.046 216 S CA 1.342 59.611 58.200 0.115 0.000 0.929 216 S CB -0.193 63.063 63.200 0.092 0.000 0.851 216 S HN 1.516 nan 8.310 nan 0.000 0.565 217 A N 0.914 123.793 122.820 0.098 0.000 2.014 217 A HA 0.611 4.931 4.320 -0.000 0.000 0.210 217 A C 1.706 179.315 177.584 0.042 0.000 1.188 217 A CA 0.638 52.747 52.037 0.119 0.000 0.731 217 A CB -0.817 18.116 19.000 -0.112 0.000 0.858 217 A HN 1.659 nan 8.150 nan 0.000 0.464 218 G N -0.192 108.596 108.800 -0.019 0.000 2.204 218 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.244 218 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.244 218 G C 0.553 175.427 174.900 -0.042 0.000 1.062 218 G CA 0.743 45.831 45.100 -0.020 0.000 0.798 218 G HN 1.358 nan 8.290 nan 0.000 0.496 219 I N -5.089 115.436 120.570 -0.076 0.000 4.738 219 I HA 0.440 4.609 4.170 -0.000 0.000 0.315 219 I C 1.904 177.986 176.117 -0.057 0.000 1.214 219 I CA 0.788 62.059 61.300 -0.047 0.000 1.337 219 I CB -0.376 37.609 38.000 -0.025 0.000 1.433 219 I HN 0.087 nan 8.210 nan 0.000 0.472 220 G N 1.926 110.652 108.800 -0.123 0.000 2.605 220 G HA2 -0.031 3.929 3.960 -0.000 0.000 0.215 220 G HA3 -0.031 3.929 3.960 -0.000 0.000 0.215 220 G C 1.631 176.409 174.900 -0.203 0.000 1.279 220 G CA 0.637 45.659 45.100 -0.131 0.000 0.831 220 G HN 0.217 nan 8.290 nan 0.000 0.560 221 R N 0.345 120.573 120.500 -0.454 0.000 2.092 221 R HA 0.039 4.379 4.340 -0.000 0.000 0.231 221 R C 2.974 178.952 176.300 -0.538 0.000 1.119 221 R CA 1.284 56.844 56.100 -0.900 0.000 0.970 221 R CB -0.279 29.070 30.300 -1.586 0.000 0.864 221 R HN 0.284 nan 8.270 nan 0.000 0.440 222 S N -0.021 115.485 115.700 -0.322 0.000 2.402 222 S HA -0.073 4.397 4.470 -0.000 0.000 0.229 222 S C 1.942 176.539 174.600 -0.005 0.000 1.021 222 S CA 1.237 59.356 58.200 -0.135 0.000 0.974 222 S CB -0.150 62.985 63.200 -0.108 0.000 0.800 222 S HN 0.614 nan 8.310 nan 0.000 0.484 223 G N 1.046 109.832 108.800 -0.023 0.000 2.430 223 G HA2 -0.108 3.852 3.960 -0.000 0.000 0.216 223 G HA3 -0.108 3.852 3.960 -0.000 0.000 0.216 223 G C 1.416 176.358 174.900 0.070 0.000 1.146 223 G CA 1.124 46.236 45.100 0.020 0.000 0.793 223 G HN 0.456 nan 8.290 nan 0.000 0.537 224 T N 0.851 115.475 114.554 0.117 0.000 2.708 224 T HA -0.115 4.235 4.350 -0.000 0.000 0.266 224 T C 1.903 176.779 174.700 0.294 0.000 1.037 224 T CA 1.075 63.297 62.100 0.204 0.000 1.146 224 T CB -0.297 68.773 68.868 0.336 0.000 0.865 224 T HN 0.234 nan 8.240 nan 0.000 0.435 225 F N 1.439 121.552 119.950 0.272 0.000 2.069 225 F HA -0.204 4.323 4.527 -0.000 0.000 0.298 225 F C 2.432 178.320 175.800 0.146 0.000 1.113 225 F CA 1.038 59.276 58.000 0.397 0.000 1.214 225 F CB -0.681 38.500 39.000 0.303 0.000 0.978 225 F HN 0.172 nan 8.300 nan 0.000 0.474 226 C N -0.121 119.183 119.300 0.007 0.000 2.457 226 C HA -0.072 4.387 4.460 -0.000 0.000 0.278 226 C C 2.626 177.421 174.990 -0.325 0.000 1.309 226 C CA 0.642 59.388 59.018 -0.454 0.000 1.735 226 C CB -1.393 25.914 27.740 -0.723 0.000 1.992 226 C HN 0.642 nan 8.230 nan 0.000 0.493 227 L N 2.200 123.348 121.223 -0.125 0.000 2.017 227 L HA -0.044 4.296 4.340 -0.000 0.000 0.208 227 L C 2.608 179.450 176.870 -0.047 0.000 1.073 227 L CA 2.460 57.267 54.840 -0.055 0.000 0.745 227 L CB -1.014 41.052 42.059 0.011 0.000 0.894 227 L HN 0.255 nan 8.230 nan 0.000 0.432 228 A N -0.822 121.990 122.820 -0.015 0.000 1.908 228 A HA -0.300 4.020 4.320 -0.000 0.000 0.218 228 A C 2.097 179.653 177.584 -0.047 0.000 1.181 228 A CA 2.022 54.063 52.037 0.006 0.000 0.627 228 A CB -1.089 18.023 19.000 0.186 0.000 0.818 228 A HN 0.619 nan 8.150 nan 0.000 0.445 229 D N -1.315 119.005 120.400 -0.134 0.000 2.117 229 D HA -0.100 4.540 4.640 -0.000 0.000 0.198 229 D C 1.935 178.242 176.300 0.012 0.000 0.982 229 D CA 1.912 55.844 54.000 -0.113 0.000 0.828 229 D CB -0.152 40.544 40.800 -0.174 0.000 0.967 229 D HN 0.338 nan 8.370 nan 0.000 0.464 230 T N -1.048 113.531 114.554 0.041 0.000 2.777 230 T HA -0.139 4.211 4.350 -0.000 0.000 0.266 230 T C 2.155 176.872 174.700 0.030 0.000 1.040 230 T CA 1.176 63.326 62.100 0.083 0.000 1.141 230 T CB -0.588 68.336 68.868 0.093 0.000 0.868 230 T HN 0.292 nan 8.240 nan 0.000 0.444 231 C N 0.940 120.238 119.300 -0.003 0.000 2.422 231 C HA 0.094 4.554 4.460 -0.000 0.000 0.279 231 C C 2.649 177.631 174.990 -0.014 0.000 1.305 231 C CA 0.347 59.352 59.018 -0.021 0.000 1.757 231 C CB -1.349 26.355 27.740 -0.059 0.000 1.962 231 C HN 0.514 nan 8.230 nan 0.000 0.499 232 L N -0.144 121.076 121.223 -0.004 0.000 2.156 232 L HA -0.090 4.249 4.340 -0.000 0.000 0.208 232 L C 2.499 179.376 176.870 0.010 0.000 1.095 232 L CA 1.081 55.927 54.840 0.011 0.000 0.770 232 L CB -0.448 41.634 42.059 0.039 0.000 0.914 232 L HN 0.377 nan 8.230 nan 0.000 0.439 233 L N -0.570 120.660 121.223 0.012 0.000 1.994 233 L HA -0.238 4.102 4.340 -0.000 0.000 0.208 233 L C 2.505 179.377 176.870 0.004 0.000 1.071 233 L CA 1.325 56.169 54.840 0.006 0.000 0.745 233 L CB -0.494 41.573 42.059 0.013 0.000 0.892 233 L HN 0.248 nan 8.230 nan 0.000 0.431 234 L N -0.961 120.267 121.223 0.009 0.000 2.042 234 L HA -0.265 4.075 4.340 -0.000 0.000 0.210 234 L C 2.666 179.537 176.870 0.003 0.000 1.076 234 L CA 1.425 56.270 54.840 0.007 0.000 0.749 234 L CB -0.409 41.656 42.059 0.011 0.000 0.893 234 L HN 0.330 nan 8.230 nan 0.000 0.432 235 M N -0.788 118.811 119.600 -0.001 0.000 2.229 235 M HA -0.209 4.271 4.480 -0.000 0.000 0.264 235 M C 1.706 178.006 176.300 0.000 0.000 1.063 235 M CA 1.567 56.865 55.300 -0.003 0.000 1.114 235 M CB -0.397 32.199 32.600 -0.007 0.000 1.387 235 M HN 0.162 nan 8.290 nan 0.000 0.420 236 D N 0.916 121.316 120.400 -0.000 0.000 2.224 236 D HA -0.107 4.533 4.640 -0.000 0.000 0.205 236 D C 1.335 177.633 176.300 -0.004 0.000 0.965 236 D CA 0.906 54.904 54.000 -0.003 0.000 0.852 236 D CB 0.210 41.004 40.800 -0.009 0.000 0.947 236 D HN 0.361 nan 8.370 nan 0.000 0.494 237 K N -0.564 119.834 120.400 -0.003 0.000 2.498 237 K HA 0.190 4.510 4.320 -0.000 0.000 0.207 237 K C 0.176 176.776 176.600 0.000 0.000 1.033 237 K CA -0.551 55.733 56.287 -0.004 0.000 1.138 237 K CB 0.721 33.218 32.500 -0.006 0.000 0.860 237 K HN -0.125 nan 8.250 nan 0.000 0.490 238 R N 0.848 121.349 120.500 0.002 0.000 2.494 238 R HA 0.239 4.578 4.340 -0.000 0.000 0.305 238 R C 0.937 177.239 176.300 0.005 0.000 0.959 238 R CA 0.067 56.170 56.100 0.004 0.000 0.864 238 R CB 1.373 31.676 30.300 0.005 0.000 1.159 238 R HN 0.066 nan 8.270 nan 0.000 0.446 239 K N 2.241 122.644 120.400 0.005 0.000 2.286 239 K HA -0.178 4.142 4.320 -0.000 0.000 0.203 239 K C 0.234 176.838 176.600 0.007 0.000 1.045 239 K CA 2.157 58.448 56.287 0.006 0.000 0.935 239 K CB -0.520 31.983 32.500 0.006 0.000 0.737 239 K HN 0.728 nan 8.250 nan 0.000 0.460 240 D N -1.741 118.664 120.400 0.007 0.000 2.363 240 D HA 0.324 4.964 4.640 -0.000 0.000 0.258 240 D C -2.281 174.022 176.300 0.005 0.000 1.259 240 D CA -2.209 51.796 54.000 0.007 0.000 0.921 240 D CB 1.726 42.532 40.800 0.009 0.000 1.201 240 D HN -0.085 nan 8.370 nan 0.000 0.524 241 P HA -0.267 nan 4.420 nan 0.000 0.219 241 P C 1.431 178.730 177.300 -0.002 0.000 1.161 241 P CA 1.751 64.850 63.100 -0.001 0.000 0.909 241 P CB 0.080 31.778 31.700 -0.005 0.000 0.793 242 S N -0.770 114.931 115.700 0.001 0.000 2.462 242 S HA -0.170 4.300 4.470 -0.000 0.000 0.243 242 S C 1.899 176.508 174.600 0.014 0.000 1.003 242 S CA 1.550 59.755 58.200 0.008 0.000 0.970 242 S CB -1.639 61.568 63.200 0.012 0.000 0.762 242 S HN 0.318 nan 8.310 nan 0.000 0.510 243 S N 0.502 116.209 115.700 0.012 0.000 2.561 243 S HA 0.163 4.633 4.470 -0.000 0.000 0.225 243 S C 0.563 175.172 174.600 0.015 0.000 0.977 243 S CA -0.151 58.059 58.200 0.016 0.000 0.926 243 S CB -0.674 62.535 63.200 0.014 0.000 0.769 243 S HN 0.315 nan 8.310 nan 0.000 0.533 244 V N 3.131 123.048 119.914 0.005 0.000 2.521 244 V HA 0.214 4.334 4.120 -0.000 0.000 0.286 244 V C 0.044 176.135 176.094 -0.005 0.000 1.034 244 V CA -0.110 62.188 62.300 -0.002 0.000 1.045 244 V CB 0.802 32.615 31.823 -0.017 0.000 0.974 244 V HN 0.365 nan 8.190 nan 0.000 0.480 245 D N 4.496 124.899 120.400 0.006 0.000 2.454 245 D HA 0.329 4.969 4.640 -0.000 0.000 0.225 245 D C 1.015 177.314 176.300 -0.001 0.000 1.081 245 D CA -0.330 53.682 54.000 0.019 0.000 0.864 245 D CB 0.970 41.798 40.800 0.047 0.000 1.040 245 D HN 0.412 nan 8.370 nan 0.000 0.517 246 I N 2.916 123.436 120.570 -0.084 0.000 2.194 246 I HA -0.347 3.823 4.170 -0.000 0.000 0.246 246 I C 2.155 178.290 176.117 0.030 0.000 1.093 246 I CA 1.113 62.337 61.300 -0.127 0.000 1.355 246 I CB -0.040 37.665 38.000 -0.492 0.000 1.046 246 I HN 0.355 nan 8.210 nan 0.000 0.413 247 K N 0.845 121.319 120.400 0.123 0.000 2.032 247 K HA -0.262 4.058 4.320 -0.000 0.000 0.209 247 K C 2.169 178.842 176.600 0.122 0.000 1.048 247 K CA 1.619 58.010 56.287 0.174 0.000 0.927 247 K CB -0.291 32.322 32.500 0.189 0.000 0.712 247 K HN 0.238 nan 8.250 nan 0.000 0.441 248 K N 1.177 121.633 120.400 0.094 0.000 2.148 248 K HA -0.102 4.218 4.320 -0.000 0.000 0.204 248 K C 1.938 178.591 176.600 0.089 0.000 1.050 248 K CA 0.851 57.188 56.287 0.084 0.000 0.942 248 K CB 0.145 32.685 32.500 0.067 0.000 0.724 248 K HN -0.068 nan 8.250 nan 0.000 0.446 249 V N 1.305 121.264 119.914 0.075 0.000 2.427 249 V HA -0.207 3.913 4.120 -0.000 0.000 0.248 249 V C 2.144 178.300 176.094 0.104 0.000 1.051 249 V CA 1.238 63.585 62.300 0.078 0.000 1.048 249 V CB -0.356 31.492 31.823 0.042 0.000 0.666 249 V HN 0.346 nan 8.190 nan 0.000 0.456 250 L N -0.297 120.991 121.223 0.108 0.000 2.056 250 L HA -0.077 4.263 4.340 -0.000 0.000 0.207 250 L C 2.154 179.116 176.870 0.154 0.000 1.078 250 L CA 1.800 56.719 54.840 0.133 0.000 0.749 250 L CB -0.611 41.542 42.059 0.156 0.000 0.901 250 L HN 0.187 nan 8.230 nan 0.000 0.433 251 L N -0.591 120.717 121.223 0.142 0.000 2.131 251 L HA -0.198 4.142 4.340 -0.000 0.000 0.210 251 L C 2.542 179.513 176.870 0.168 0.000 1.092 251 L CA 1.342 56.266 54.840 0.140 0.000 0.759 251 L CB -0.430 41.695 42.059 0.110 0.000 0.903 251 L HN 0.363 nan 8.230 nan 0.000 0.435 252 E N 0.503 120.809 120.200 0.177 0.000 2.047 252 E HA -0.226 4.123 4.350 -0.000 0.000 0.191 252 E C 2.238 179.052 176.600 0.356 0.000 0.987 252 E CA 1.541 58.080 56.400 0.232 0.000 0.799 252 E CB -0.149 29.676 29.700 0.208 0.000 0.752 252 E HN 0.289 nan 8.360 nan 0.000 0.449 253 M N -0.141 119.643 119.600 0.306 0.000 2.149 253 M HA -0.111 4.369 4.480 -0.000 0.000 0.261 253 M C 2.137 178.686 176.300 0.416 0.000 1.064 253 M CA 1.398 56.913 55.300 0.358 0.000 1.102 253 M CB -0.157 32.555 32.600 0.187 0.000 1.369 253 M HN 0.017 nan 8.290 nan 0.000 0.408 254 R N 0.183 120.868 120.500 0.309 0.000 2.328 254 R HA -0.081 4.259 4.340 -0.000 0.000 0.207 254 R C 1.636 178.187 176.300 0.419 0.000 1.056 254 R CA 0.685 56.974 56.100 0.316 0.000 1.016 254 R CB -0.164 30.276 30.300 0.235 0.000 0.872 254 R HN 0.450 nan 8.270 nan 0.000 0.471 255 K N -0.560 120.040 120.400 0.333 0.000 2.296 255 K HA -0.040 4.280 4.320 -0.000 0.000 0.200 255 K C 0.995 177.633 176.600 0.063 0.000 1.048 255 K CA 0.976 57.361 56.287 0.163 0.000 0.966 255 K CB 0.188 32.593 32.500 -0.157 0.000 0.754 255 K HN 0.121 nan 8.250 nan 0.000 0.466 256 F N -0.054 120.147 119.950 0.419 0.000 2.678 256 F HA 0.223 4.750 4.527 -0.000 0.000 0.291 256 F C 0.726 176.668 175.800 0.236 0.000 1.123 256 F CA -0.241 57.946 58.000 0.312 0.000 1.395 256 F CB 0.579 39.680 39.000 0.169 0.000 1.121 256 F HN -0.233 nan 8.300 nan 0.000 0.592 257 R N 1.083 121.779 120.500 0.328 0.000 2.536 257 R HA 0.390 4.730 4.340 -0.000 0.000 0.269 257 R C -0.768 175.488 176.300 -0.073 0.000 1.113 257 R CA -0.696 55.353 56.100 -0.084 0.000 0.948 257 R CB 1.435 31.727 30.300 -0.012 0.000 1.237 257 R HN 0.108 nan 8.270 nan 0.000 0.441 258 M N 1.987 121.361 119.600 -0.377 0.000 2.245 258 M HA 0.362 4.841 4.480 -0.000 0.000 0.330 258 M C 0.978 177.273 176.300 -0.008 0.000 1.098 258 M CA 1.218 56.459 55.300 -0.100 0.000 1.172 258 M CB 0.672 33.173 32.600 -0.165 0.000 1.467 258 M HN 0.799 nan 8.290 nan 0.000 0.454 259 G N 2.004 110.840 108.800 0.060 0.000 2.187 259 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.261 259 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.261 259 G C 0.011 174.971 174.900 0.100 0.000 1.000 259 G CA 0.337 45.484 45.100 0.078 0.000 0.718 259 G HN 0.789 nan 8.290 nan 0.000 0.519 260 L N 0.644 121.928 121.223 0.101 0.000 2.601 260 L HA 0.208 4.548 4.340 -0.000 0.000 0.277 260 L C 1.030 177.994 176.870 0.155 0.000 1.219 260 L CA 0.001 54.903 54.840 0.103 0.000 0.915 260 L CB 0.044 42.167 42.059 0.106 0.000 1.160 260 L HN 0.290 nan 8.230 nan 0.000 0.494 261 I N 3.087 123.734 120.570 0.129 0.000 7.505 261 I HA -0.234 3.936 4.170 -0.000 0.000 0.126 261 I C 0.934 177.184 176.117 0.222 0.000 1.841 261 I CA 0.411 61.806 61.300 0.158 0.000 2.037 261 I CB -0.782 37.354 38.000 0.226 0.000 3.664 261 I HN 0.892 nan 8.210 nan 0.000 0.169 262 Q N 2.202 122.079 119.800 0.129 0.000 2.398 262 Q HA 0.041 4.380 4.340 -0.000 0.000 0.204 262 Q C 0.994 177.045 176.000 0.086 0.000 0.932 262 Q CA 1.475 57.387 55.803 0.181 0.000 0.916 262 Q CB 0.606 29.445 28.738 0.168 0.000 1.024 262 Q HN 0.872 nan 8.270 nan 0.000 0.504 263 T N -5.546 108.884 114.554 -0.207 0.000 2.883 263 T HA 0.607 4.957 4.350 -0.000 0.000 0.296 263 T C 0.586 174.787 174.700 -0.832 0.000 1.117 263 T CA -0.334 61.495 62.100 -0.452 0.000 1.006 263 T CB 1.565 70.343 68.868 -0.150 0.000 1.191 263 T HN -0.080 nan 8.240 nan 0.000 0.508 264 A N 0.668 123.066 122.820 -0.703 0.000 1.930 264 A HA 0.026 4.346 4.320 -0.000 0.000 0.217 264 A C 1.677 179.118 177.584 -0.239 0.000 1.175 264 A CA 1.931 53.723 52.037 -0.408 0.000 0.627 264 A CB -1.232 17.726 19.000 -0.069 0.000 0.815 264 A HN 0.911 nan 8.150 nan 0.000 0.443 265 D N -0.253 120.024 120.400 -0.205 0.000 2.117 265 D HA -0.164 4.476 4.640 -0.000 0.000 0.197 265 D C 2.160 178.386 176.300 -0.123 0.000 0.987 265 D CA 1.577 55.474 54.000 -0.172 0.000 0.829 265 D CB -0.287 40.446 40.800 -0.111 0.000 0.961 265 D HN 0.598 nan 8.370 nan 0.000 0.460 266 Q N -0.478 119.269 119.800 -0.089 0.000 2.167 266 Q HA -0.086 4.254 4.340 -0.000 0.000 0.202 266 Q C 2.018 178.047 176.000 0.049 0.000 0.970 266 Q CA 0.465 56.275 55.803 0.013 0.000 0.855 266 Q CB -0.051 28.705 28.738 0.030 0.000 0.911 266 Q HN 0.248 nan 8.270 nan 0.000 0.438 267 L N 0.826 122.040 121.223 -0.016 0.000 2.056 267 L HA -0.144 4.196 4.340 -0.000 0.000 0.207 267 L C 2.330 179.240 176.870 0.068 0.000 1.078 267 L CA 1.771 56.685 54.840 0.124 0.000 0.749 267 L CB -0.384 41.807 42.059 0.221 0.000 0.901 267 L HN 0.004 nan 8.230 nan 0.000 0.433 268 R N -1.490 118.825 120.500 -0.308 0.000 2.081 268 R HA -0.229 4.111 4.340 -0.000 0.000 0.235 268 R C 2.337 178.501 176.300 -0.227 0.000 1.131 268 R CA 1.820 57.450 56.100 -0.782 0.000 0.960 268 R CB -0.597 28.947 30.300 -1.261 0.000 0.856 268 R HN 0.424 nan 8.270 nan 0.000 0.436 269 F N 1.133 120.936 119.950 -0.245 0.000 2.134 269 F HA -0.168 4.358 4.527 -0.000 0.000 0.299 269 F C 2.155 177.846 175.800 -0.181 0.000 1.097 269 F CA 1.854 59.722 58.000 -0.220 0.000 1.264 269 F CB -0.366 38.469 39.000 -0.275 0.000 1.001 269 F HN -0.023 nan 8.300 nan 0.000 0.479 270 S N -0.419 115.231 115.700 -0.082 0.000 2.365 270 S HA -0.253 4.217 4.470 -0.000 0.000 0.225 270 S C 1.803 176.311 174.600 -0.153 0.000 1.039 270 S CA 1.686 59.809 58.200 -0.129 0.000 1.033 270 S CB -0.819 62.408 63.200 0.046 0.000 0.887 270 S HN 0.489 nan 8.310 nan 0.000 0.447 271 Y N 1.042 121.262 120.300 -0.132 0.000 2.128 271 Y HA -0.120 4.429 4.550 -0.000 0.000 0.284 271 Y C 2.283 177.969 175.900 -0.356 0.000 1.154 271 Y CA 0.986 59.038 58.100 -0.080 0.000 1.149 271 Y CB -0.663 37.957 38.460 0.265 0.000 0.976 271 Y HN 0.140 nan 8.280 nan 0.000 0.505 272 L N -0.187 120.841 121.223 -0.325 0.000 2.013 272 L HA -0.265 4.075 4.340 -0.000 0.000 0.212 272 L C 2.423 178.984 176.870 -0.515 0.000 1.073 272 L CA 2.207 56.716 54.840 -0.551 0.000 0.753 272 L CB -1.191 40.574 42.059 -0.489 0.000 0.890 272 L HN 0.207 nan 8.230 nan 0.000 0.432 273 A N -1.834 120.585 122.820 -0.667 0.000 1.930 273 A HA -0.114 4.206 4.320 -0.000 0.000 0.217 273 A C 2.293 179.737 177.584 -0.233 0.000 1.175 273 A CA 1.694 53.437 52.037 -0.490 0.000 0.627 273 A CB -0.924 17.706 19.000 -0.616 0.000 0.815 273 A HN 0.272 nan 8.150 nan 0.000 0.443 274 V N 0.257 120.040 119.914 -0.219 0.000 2.295 274 V HA -0.261 3.859 4.120 -0.000 0.000 0.246 274 V C 2.424 178.441 176.094 -0.128 0.000 1.049 274 V CA 2.031 64.249 62.300 -0.136 0.000 1.024 274 V CB -0.612 31.117 31.823 -0.157 0.000 0.648 274 V HN 0.576 nan 8.190 nan 0.000 0.447 275 I N -0.091 120.370 120.570 -0.181 0.000 2.226 275 I HA -0.279 3.891 4.170 -0.000 0.000 0.245 275 I C 2.586 178.613 176.117 -0.151 0.000 1.100 275 I CA 2.044 63.242 61.300 -0.170 0.000 1.374 275 I CB -0.327 37.523 38.000 -0.250 0.000 1.057 275 I HN 0.415 nan 8.210 nan 0.000 0.413 276 E N 0.930 121.032 120.200 -0.163 0.000 2.150 276 E HA -0.162 4.188 4.350 -0.000 0.000 0.193 276 E C 2.204 178.794 176.600 -0.016 0.000 0.985 276 E CA 1.157 57.493 56.400 -0.108 0.000 0.814 276 E CB -0.118 29.514 29.700 -0.113 0.000 0.752 276 E HN 0.497 nan 8.360 nan 0.000 0.466 277 G N -0.109 108.695 108.800 0.007 0.000 2.572 277 G HA2 -0.042 3.918 3.960 -0.000 0.000 0.216 277 G HA3 -0.042 3.918 3.960 -0.000 0.000 0.216 277 G C 1.317 176.294 174.900 0.128 0.000 1.133 277 G CA 0.481 45.664 45.100 0.139 0.000 0.791 277 G HN 0.322 nan 8.290 nan 0.000 0.538 278 A N -0.108 122.727 122.820 0.024 0.000 2.308 278 A HA 0.509 4.829 4.320 -0.000 0.000 0.217 278 A C 2.316 179.868 177.584 -0.053 0.000 1.216 278 A CA 1.397 53.436 52.037 0.004 0.000 0.864 278 A CB -0.303 18.681 19.000 -0.027 0.000 0.902 278 A HN 0.406 nan 8.150 nan 0.000 0.499 279 K N -0.254 120.062 120.400 -0.140 0.000 2.189 279 K HA -0.174 4.146 4.320 -0.000 0.000 0.207 279 K C 1.257 177.523 176.600 -0.557 0.000 1.046 279 K CA 2.185 58.233 56.287 -0.397 0.000 0.928 279 K CB -1.173 30.961 32.500 -0.610 0.000 0.720 279 K HN 0.630 nan 8.250 nan 0.000 0.458 280 F N -0.589 119.351 119.950 -0.017 0.000 2.678 280 F HA 0.372 4.899 4.527 -0.000 0.000 0.305 280 F C 0.623 176.410 175.800 -0.021 0.000 1.090 280 F CA -0.800 57.188 58.000 -0.021 0.000 1.272 280 F CB 0.189 39.173 39.000 -0.027 0.000 1.060 280 F HN -0.083 nan 8.300 nan 0.000 0.576 281 I N 1.640 122.268 120.570 0.098 0.000 2.576 281 I HA -0.110 4.060 4.170 -0.000 0.000 0.288 281 I C 1.821 177.960 176.117 0.037 0.000 1.126 281 I CA -0.112 61.222 61.300 0.057 0.000 1.362 281 I CB 0.380 38.397 38.000 0.027 0.000 1.419 281 I HN 0.276 nan 8.210 nan 0.000 0.533 282 M N 5.175 124.803 119.600 0.047 0.000 2.065 282 M HA 0.035 4.515 4.480 -0.000 0.000 0.259 282 M C 1.886 178.200 176.300 0.023 0.000 1.071 282 M CA 2.190 57.513 55.300 0.038 0.000 1.109 282 M CB -1.669 30.957 32.600 0.044 0.000 1.313 282 M HN 1.014 nan 8.290 nan 0.000 0.408 283 G N -1.878 106.933 108.800 0.018 0.000 2.866 283 G HA2 -0.072 3.888 3.960 -0.000 0.000 0.274 283 G HA3 -0.072 3.888 3.960 -0.000 0.000 0.274 283 G C 0.706 175.614 174.900 0.013 0.000 1.413 283 G CA 1.673 46.781 45.100 0.013 0.000 0.997 283 G HN 1.779 nan 8.290 nan 0.000 0.559 284 D N 0.384 120.792 120.400 0.014 0.000 2.500 284 D HA 0.646 5.286 4.640 -0.000 0.000 0.217 284 D C 1.083 177.394 176.300 0.018 0.000 1.159 284 D CA 1.345 55.353 54.000 0.014 0.000 0.828 284 D CB 0.399 41.206 40.800 0.011 0.000 1.039 284 D HN 0.813 nan 8.370 nan 0.000 0.512 285 S N 0.693 116.406 115.700 0.022 0.000 2.584 285 S HA 0.476 4.946 4.470 -0.000 0.000 0.270 285 S C 0.909 175.529 174.600 0.034 0.000 1.346 285 S CA 0.073 58.290 58.200 0.028 0.000 1.018 285 S CB 1.431 64.650 63.200 0.032 0.000 0.899 285 S HN 0.736 nan 8.310 nan 0.000 0.542 286 S N 0.594 116.317 115.700 0.039 0.000 2.730 286 S HA 0.378 4.848 4.470 -0.000 0.000 0.284 286 S C 1.227 175.863 174.600 0.059 0.000 1.153 286 S CA -0.922 57.302 58.200 0.039 0.000 0.995 286 S CB 0.632 63.850 63.200 0.031 0.000 1.058 286 S HN 0.314 nan 8.310 nan 0.000 0.552 287 V N 1.657 121.602 119.914 0.053 0.000 2.332 287 V HA -0.224 3.896 4.120 -0.000 0.000 0.248 287 V C 2.820 178.982 176.094 0.114 0.000 1.055 287 V CA 2.226 64.570 62.300 0.075 0.000 1.038 287 V CB -1.295 30.550 31.823 0.037 0.000 0.651 287 V HN 0.846 nan 8.190 nan 0.000 0.450 288 Q N -0.618 119.227 119.800 0.075 0.000 2.046 288 Q HA -0.202 4.138 4.340 -0.000 0.000 0.200 288 Q C 2.106 178.207 176.000 0.168 0.000 0.975 288 Q CA 1.641 57.500 55.803 0.095 0.000 0.836 288 Q CB -0.284 28.474 28.738 0.034 0.000 0.896 288 Q HN 0.627 nan 8.270 nan 0.000 0.428 289 D N 0.644 121.112 120.400 0.113 0.000 2.117 289 D HA -0.162 4.478 4.640 -0.000 0.000 0.197 289 D C 1.853 178.219 176.300 0.110 0.000 0.987 289 D CA 1.120 55.179 54.000 0.099 0.000 0.829 289 D CB -0.071 40.765 40.800 0.060 0.000 0.961 289 D HN 0.115 nan 8.370 nan 0.000 0.460 290 Q N -0.208 119.663 119.800 0.118 0.000 2.437 290 Q HA -0.104 4.236 4.340 -0.000 0.000 0.210 290 Q C 1.630 177.719 176.000 0.150 0.000 0.972 290 Q CA 0.692 56.559 55.803 0.107 0.000 0.903 290 Q CB -0.284 28.517 28.738 0.105 0.000 0.967 290 Q HN 0.468 nan 8.270 nan 0.000 0.486 291 W N 0.698 122.008 121.300 0.018 0.000 2.494 291 W HA 0.081 4.740 4.660 -0.000 0.000 0.286 291 W C 0.607 177.135 176.519 0.015 0.000 1.218 291 W CA 1.349 58.706 57.345 0.020 0.000 1.313 291 W CB -0.287 29.183 29.460 0.016 0.000 1.105 291 W HN 0.059 nan 8.180 nan 0.000 0.561 292 K N 0.000 120.464 120.400 0.107 0.000 2.780 292 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 292 K CA 0.000 56.286 56.287 -0.002 0.000 0.838 292 K CB 0.000 32.554 32.500 0.091 0.000 1.064 292 K HN 0.000 nan 8.250 nan 0.000 0.543