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 1oet_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 VVHXSAGIGR SGTFCLADTC LLLMDKRKDP SSVDIKKVLL DATA SEQUENCE EMRKFRMGLI QTADQLRFSY LAVIEGAKFI M 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 0.000 176.657 176.600 0.095 0.000 1.382 2 E CA 0.000 56.437 56.400 0.062 0.000 0.976 2 E CB 0.000 29.735 29.700 0.059 0.000 0.812 3 M N 0.132 119.796 119.600 0.107 0.000 2.476 3 M HA 0.218 4.698 4.480 -0.001 0.000 0.262 3 M C 1.472 177.931 176.300 0.266 0.000 1.111 3 M CA 1.181 56.590 55.300 0.182 0.000 1.127 3 M CB 0.027 32.695 32.600 0.113 0.000 1.376 3 M HN 0.498 nan 8.290 nan 0.000 0.465 4 E N 1.516 121.820 120.200 0.174 0.000 2.153 4 E HA -0.176 4.174 4.350 -0.001 0.000 0.194 4 E C 1.802 178.547 176.600 0.241 0.000 0.988 4 E CA 1.491 58.001 56.400 0.184 0.000 0.811 4 E CB 0.118 29.872 29.700 0.089 0.000 0.746 4 E HN 0.621 nan 8.360 nan 0.000 0.466 5 K N 0.206 120.707 120.400 0.169 0.000 2.044 5 K HA -0.109 4.210 4.320 -0.001 0.000 0.204 5 K C 2.214 178.887 176.600 0.121 0.000 1.049 5 K CA 1.115 57.479 56.287 0.128 0.000 0.945 5 K CB -0.064 32.484 32.500 0.081 0.000 0.724 5 K HN 0.138 nan 8.250 nan 0.000 0.440 6 E N 0.370 120.657 120.200 0.145 0.000 2.130 6 E HA -0.237 4.113 4.350 -0.001 0.000 0.196 6 E C 1.819 178.460 176.600 0.069 0.000 0.998 6 E CA 1.194 57.662 56.400 0.113 0.000 0.806 6 E CB -0.077 29.739 29.700 0.194 0.000 0.738 6 E HN 0.237 nan 8.360 nan 0.000 0.459 7 F N 1.659 121.654 119.950 0.074 0.000 2.075 7 F HA -0.153 4.374 4.527 -0.001 0.000 0.297 7 F C 2.087 177.890 175.800 0.005 0.000 1.113 7 F CA 1.851 59.884 58.000 0.054 0.000 1.218 7 F CB -0.113 39.035 39.000 0.247 0.000 0.984 7 F HN -0.029 nan 8.300 nan 0.000 0.472 8 E N -0.358 119.919 120.200 0.129 0.000 2.153 8 E HA -0.260 4.090 4.350 -0.001 0.000 0.194 8 E C 2.196 178.720 176.600 -0.128 0.000 0.988 8 E CA 1.031 57.435 56.400 0.007 0.000 0.811 8 E CB -0.222 29.557 29.700 0.132 0.000 0.746 8 E HN 0.421 nan 8.360 nan 0.000 0.466 9 Q N 0.575 120.295 119.800 -0.133 0.000 2.046 9 Q HA -0.119 4.221 4.340 -0.001 0.000 0.200 9 Q C 2.124 177.944 176.000 -0.300 0.000 0.975 9 Q CA 1.180 56.883 55.803 -0.166 0.000 0.836 9 Q CB -0.061 28.605 28.738 -0.119 0.000 0.896 9 Q HN 0.360 nan 8.270 nan 0.000 0.428 10 I N 0.956 121.225 120.570 -0.501 0.000 2.394 10 I HA -0.242 3.927 4.170 -0.001 0.000 0.251 10 I C 1.852 177.511 176.117 -0.763 0.000 1.136 10 I CA 1.035 61.851 61.300 -0.807 0.000 1.425 10 I CB -0.190 36.918 38.000 -1.487 0.000 1.079 10 I HN 0.091 nan 8.210 nan 0.000 0.425 11 D N 0.915 120.971 120.400 -0.575 0.000 2.097 11 D HA -0.196 4.443 4.640 -0.001 0.000 0.197 11 D C 2.158 178.361 176.300 -0.162 0.000 0.984 11 D CA 1.176 55.018 54.000 -0.263 0.000 0.826 11 D CB -0.045 40.595 40.800 -0.266 0.000 0.973 11 D HN 0.164 nan 8.370 nan 0.000 0.460 12 K N 0.233 120.537 120.400 -0.160 0.000 2.097 12 K HA -0.073 4.247 4.320 -0.001 0.000 0.205 12 K C 1.625 178.165 176.600 -0.100 0.000 1.050 12 K CA 1.433 57.662 56.287 -0.097 0.000 0.938 12 K CB 0.051 32.505 32.500 -0.076 0.000 0.718 12 K HN 0.116 nan 8.250 nan 0.000 0.442 13 S N -0.686 114.926 115.700 -0.146 0.000 2.593 13 S HA 0.142 4.611 4.470 -0.001 0.000 0.217 13 S C 1.083 175.606 174.600 -0.128 0.000 0.966 13 S CA 0.188 58.310 58.200 -0.129 0.000 0.914 13 S CB 0.234 63.347 63.200 -0.144 0.000 0.776 13 S HN 0.471 nan 8.310 nan 0.000 0.523 14 G N 2.071 110.787 108.800 -0.140 0.000 2.356 14 G HA2 -0.279 3.681 3.960 -0.001 0.000 0.296 14 G HA3 -0.279 3.681 3.960 -0.001 0.000 0.296 14 G C 0.365 175.208 174.900 -0.095 0.000 1.022 14 G CA 0.455 45.506 45.100 -0.081 0.000 0.961 14 G HN 1.117 nan 8.290 nan 0.000 0.510 15 S N -2.271 113.290 115.700 -0.231 0.000 2.574 15 S HA 0.251 4.721 4.470 -0.001 0.000 0.242 15 S C 1.350 175.841 174.600 -0.182 0.000 0.982 15 S CA 0.159 58.247 58.200 -0.187 0.000 0.977 15 S CB -0.173 62.904 63.200 -0.206 0.000 0.814 15 S HN 0.550 nan 8.310 nan 0.000 0.464 16 W N 2.107 123.369 121.300 -0.064 0.000 2.335 16 W HA -0.071 4.588 4.660 -0.001 0.000 0.311 16 W C 2.711 179.254 176.519 0.041 0.000 1.213 16 W CA 1.004 58.323 57.345 -0.044 0.000 1.274 16 W CB -0.379 29.035 29.460 -0.075 0.000 1.148 16 W HN 0.481 nan 8.180 nan 0.000 0.498 17 A N 0.415 123.399 122.820 0.274 0.000 1.908 17 A HA -0.153 4.167 4.320 -0.001 0.000 0.218 17 A C 2.023 179.720 177.584 0.188 0.000 1.181 17 A CA 2.477 54.649 52.037 0.224 0.000 0.627 17 A CB -1.271 17.816 19.000 0.146 0.000 0.818 17 A HN 0.236 nan 8.150 nan 0.000 0.445 18 A N -0.325 122.559 122.820 0.106 0.000 1.929 18 A HA 0.028 4.348 4.320 -0.001 0.000 0.216 18 A C 1.980 179.606 177.584 0.071 0.000 1.176 18 A CA 1.419 53.491 52.037 0.058 0.000 0.628 18 A CB -0.393 18.610 19.000 0.005 0.000 0.816 18 A HN 0.406 nan 8.150 nan 0.000 0.444 19 I N -1.462 119.162 120.570 0.089 0.000 2.315 19 I HA -0.190 3.980 4.170 -0.001 0.000 0.248 19 I C 2.376 178.617 176.117 0.206 0.000 1.117 19 I CA 1.399 62.767 61.300 0.114 0.000 1.404 19 I CB -1.449 36.599 38.000 0.080 0.000 1.071 19 I HN 0.546 nan 8.210 nan 0.000 0.419 20 Y N 2.073 122.466 120.300 0.155 0.000 2.200 20 Y HA -0.264 4.286 4.550 -0.001 0.000 0.290 20 Y C 2.753 178.724 175.900 0.119 0.000 1.137 20 Y CA 1.851 60.047 58.100 0.161 0.000 1.163 20 Y CB -0.409 38.152 38.460 0.167 0.000 0.988 20 Y HN 0.101 nan 8.280 nan 0.000 0.518 21 Q N 0.716 120.510 119.800 -0.011 0.000 2.170 21 Q HA -0.168 4.172 4.340 -0.001 0.000 0.203 21 Q C 1.671 177.638 176.000 -0.055 0.000 0.976 21 Q CA 2.052 57.802 55.803 -0.087 0.000 0.858 21 Q CB -0.494 28.247 28.738 0.004 0.000 0.907 21 Q HN 0.485 nan 8.270 nan 0.000 0.433 22 D N -0.467 119.933 120.400 0.000 0.000 2.104 22 D HA -0.153 4.487 4.640 -0.001 0.000 0.194 22 D C 1.811 178.132 176.300 0.035 0.000 0.994 22 D CA 1.255 55.276 54.000 0.036 0.000 0.830 22 D CB -0.173 40.656 40.800 0.049 0.000 0.959 22 D HN 0.340 nan 8.370 nan 0.000 0.452 23 I N 0.562 121.132 120.570 -0.001 0.000 2.226 23 I HA -0.230 3.939 4.170 -0.001 0.000 0.245 23 I C 2.535 178.616 176.117 -0.060 0.000 1.100 23 I CA 0.935 62.232 61.300 -0.005 0.000 1.374 23 I CB -0.095 37.927 38.000 0.037 0.000 1.057 23 I HN -0.080 nan 8.210 nan 0.000 0.413 24 R N -0.540 119.856 120.500 -0.172 0.000 2.091 24 R HA -0.228 4.111 4.340 -0.001 0.000 0.238 24 R C 2.403 178.691 176.300 -0.021 0.000 1.136 24 R CA 1.573 57.587 56.100 -0.144 0.000 0.959 24 R CB -0.636 29.527 30.300 -0.227 0.000 0.856 24 R HN 0.535 nan 8.270 nan 0.000 0.437 25 H N 0.695 119.715 119.070 -0.084 0.000 2.395 25 H HA -0.046 4.510 4.556 -0.001 0.000 0.299 25 H C 1.276 176.575 175.328 -0.047 0.000 1.070 25 H CA 1.254 57.269 56.048 -0.055 0.000 1.356 25 H CB 0.383 30.118 29.762 -0.044 0.000 1.401 25 H HN 0.300 nan 8.280 nan 0.000 0.524 26 E N 0.522 120.695 120.200 -0.045 0.000 2.427 26 E HA 0.078 4.427 4.350 -0.001 0.000 0.196 26 E C 0.681 177.227 176.600 -0.089 0.000 1.028 26 E CA 0.007 56.357 56.400 -0.082 0.000 0.864 26 E CB 0.261 29.957 29.700 -0.007 0.000 0.813 26 E HN 0.328 nan 8.360 nan 0.000 0.514 27 A N 1.479 124.258 122.820 -0.068 0.000 2.445 27 A HA 0.164 4.484 4.320 -0.001 0.000 0.242 27 A C 0.390 177.918 177.584 -0.094 0.000 1.075 27 A CA -0.323 51.693 52.037 -0.034 0.000 0.777 27 A CB 0.435 19.441 19.000 0.010 0.000 1.013 27 A HN 0.041 nan 8.150 nan 0.000 0.493 28 S N 0.795 116.442 115.700 -0.089 0.000 2.568 28 S HA 0.282 4.752 4.470 -0.001 0.000 0.282 28 S C -0.260 174.129 174.600 -0.352 0.000 1.338 28 S CA 0.008 58.024 58.200 -0.307 0.000 1.045 28 S CB 0.522 63.572 63.200 -0.249 0.000 0.873 28 S HN 0.721 nan 8.310 nan 0.000 0.516 29 D N 0.448 120.432 120.400 -0.694 0.000 2.696 29 D HA 0.593 5.233 4.640 -0.001 0.000 0.251 29 D C -1.405 174.360 176.300 -0.893 0.000 1.188 29 D CA -0.350 53.340 54.000 -0.517 0.000 0.876 29 D CB 0.519 41.164 40.800 -0.258 0.000 1.334 29 D HN 0.231 nan 8.370 nan 0.000 0.540 30 F N 2.540 122.206 119.950 -0.474 0.000 2.620 30 F HA 0.589 5.116 4.527 -0.001 0.000 0.320 30 F C -1.780 173.981 175.800 -0.065 0.000 1.069 30 F CA -1.803 55.956 58.000 -0.403 0.000 0.953 30 F CB 1.376 39.954 39.000 -0.703 0.000 1.322 30 F HN 0.095 nan 8.300 nan 0.000 0.479 31 P HA 0.211 nan 4.420 nan 0.000 0.277 31 P C -0.818 176.662 177.300 0.298 0.000 1.240 31 P CA -0.283 62.946 63.100 0.216 0.000 0.798 31 P CB 0.978 32.762 31.700 0.140 0.000 0.979 32 C N 2.451 121.892 119.300 0.234 0.000 2.975 32 C HA 0.307 4.767 4.460 -0.001 0.000 0.234 32 C C 2.012 177.060 174.990 0.097 0.000 1.666 32 C CA -0.243 58.894 59.018 0.197 0.000 1.534 32 C CB -1.394 26.456 27.740 0.183 0.000 2.642 32 C HN 0.669 nan 8.230 nan 0.000 0.516 33 R N 0.829 121.379 120.500 0.083 0.000 2.073 33 R HA -0.090 4.250 4.340 -0.001 0.000 0.234 33 R C 2.058 178.348 176.300 -0.017 0.000 1.134 33 R CA 1.648 57.768 56.100 0.033 0.000 0.952 33 R CB -0.309 30.015 30.300 0.039 0.000 0.850 33 R HN 0.485 nan 8.270 nan 0.000 0.433 34 V N 0.517 120.423 119.914 -0.013 0.000 2.343 34 V HA -0.245 3.875 4.120 -0.001 0.000 0.247 34 V C 2.289 178.189 176.094 -0.325 0.000 1.051 34 V CA 1.915 64.159 62.300 -0.093 0.000 1.036 34 V CB -0.866 30.961 31.823 0.007 0.000 0.654 34 V HN 0.482 nan 8.190 nan 0.000 0.451 35 A N -0.551 122.096 122.820 -0.287 0.000 1.948 35 A HA -0.229 4.090 4.320 -0.001 0.000 0.220 35 A C 2.151 179.540 177.584 -0.325 0.000 1.177 35 A CA 1.783 53.541 52.037 -0.465 0.000 0.636 35 A CB -0.343 18.643 19.000 -0.023 0.000 0.815 35 A HN 0.409 nan 8.150 nan 0.000 0.449 36 K N -0.495 119.810 120.400 -0.159 0.000 2.404 36 K HA 0.273 4.593 4.320 -0.001 0.000 0.194 36 K C 0.132 176.677 176.600 -0.093 0.000 1.023 36 K CA -0.113 56.120 56.287 -0.089 0.000 1.094 36 K CB -0.305 32.179 32.500 -0.027 0.000 0.841 36 K HN 0.488 nan 8.250 nan 0.000 0.523 37 L N 2.248 123.392 121.223 -0.131 0.000 2.525 37 L HA -0.016 4.324 4.340 -0.001 0.000 0.278 37 L C -1.171 175.646 176.870 -0.088 0.000 1.218 37 L CA -1.052 53.728 54.840 -0.099 0.000 0.878 37 L CB 0.123 42.116 42.059 -0.109 0.000 1.127 37 L HN -0.107 nan 8.230 nan 0.000 0.492 38 P HA -0.214 nan 4.420 nan 0.000 0.216 38 P C 1.171 178.451 177.300 -0.034 0.000 1.150 38 P CA 1.342 64.421 63.100 -0.035 0.000 0.843 38 P CB 0.058 31.746 31.700 -0.020 0.000 0.787 39 K N -1.229 119.149 120.400 -0.036 0.000 2.280 39 K HA -0.072 4.247 4.320 -0.001 0.000 0.202 39 K C 1.058 177.644 176.600 -0.023 0.000 1.047 39 K CA 1.335 57.610 56.287 -0.021 0.000 0.942 39 K CB -0.618 31.874 32.500 -0.014 0.000 0.739 39 K HN 0.057 nan 8.250 nan 0.000 0.457 40 N N 1.249 119.904 118.700 -0.076 0.000 2.268 40 N HA 0.012 4.752 4.740 -0.001 0.000 0.204 40 N C 0.880 176.363 175.510 -0.045 0.000 1.124 40 N CA 0.267 53.260 53.050 -0.094 0.000 0.838 40 N CB 0.633 38.882 38.487 -0.398 0.000 0.994 40 N HN 0.356 nan 8.380 nan 0.000 0.489 41 K N 1.659 122.042 120.400 -0.028 0.000 2.057 41 K HA -0.098 4.221 4.320 -0.001 0.000 0.207 41 K C 1.188 177.800 176.600 0.019 0.000 1.049 41 K CA 1.254 57.536 56.287 -0.009 0.000 0.931 41 K CB 0.112 32.607 32.500 -0.008 0.000 0.714 41 K HN 0.143 nan 8.250 nan 0.000 0.440 42 N N 0.496 119.214 118.700 0.031 0.000 2.515 42 N HA -0.095 4.645 4.740 -0.001 0.000 0.191 42 N C 0.570 176.122 175.510 0.069 0.000 1.182 42 N CA 0.541 53.614 53.050 0.038 0.000 0.879 42 N CB 0.020 38.528 38.487 0.036 0.000 0.984 42 N HN 0.204 nan 8.380 nan 0.000 0.453 43 R N -0.775 119.794 120.500 0.115 0.000 2.362 43 R HA 0.236 4.575 4.340 -0.001 0.000 0.227 43 R C -0.494 175.907 176.300 0.169 0.000 0.905 43 R CA -0.174 56.035 56.100 0.181 0.000 1.067 43 R CB 0.198 30.695 30.300 0.328 0.000 1.078 43 R HN 0.160 nan 8.270 nan 0.000 0.516 44 N N 0.799 119.566 118.700 0.112 0.000 2.342 44 N HA 0.130 4.870 4.740 -0.001 0.000 0.293 44 N C 0.102 175.593 175.510 -0.031 0.000 1.026 44 N CA -0.237 52.859 53.050 0.077 0.000 0.857 44 N CB 2.277 40.825 38.487 0.101 0.000 1.256 44 N HN 0.008 nan 8.380 nan 0.000 0.484 45 R N 1.854 122.284 120.500 -0.116 0.000 2.062 45 R HA 0.030 4.370 4.340 -0.001 0.000 0.226 45 R C -0.342 175.670 176.300 -0.480 0.000 1.125 45 R CA 1.288 57.175 56.100 -0.354 0.000 0.966 45 R CB 0.195 30.186 30.300 -0.514 0.000 0.861 45 R HN 0.482 nan 8.270 nan 0.000 0.433 46 Y N -0.524 119.786 120.300 0.016 0.000 2.409 46 Y HA 0.389 4.938 4.550 -0.001 0.000 0.343 46 Y C 0.783 176.695 175.900 0.020 0.000 0.973 46 Y CA -1.011 57.097 58.100 0.015 0.000 1.064 46 Y CB 1.666 40.131 38.460 0.008 0.000 1.207 46 Y HN -0.179 nan 8.280 nan 0.000 0.452 47 R N 0.738 121.340 120.500 0.171 0.000 2.189 47 R HA -0.099 4.241 4.340 -0.001 0.000 0.218 47 R C 0.335 176.693 176.300 0.097 0.000 1.074 47 R CA 1.511 57.673 56.100 0.103 0.000 0.991 47 R CB 0.085 30.430 30.300 0.075 0.000 0.883 47 R HN 0.809 nan 8.270 nan 0.000 0.457 48 D N -0.778 119.689 120.400 0.112 0.000 2.342 48 D HA 0.003 4.643 4.640 -0.001 0.000 0.221 48 D C -0.222 176.114 176.300 0.060 0.000 1.101 48 D CA 0.046 54.088 54.000 0.071 0.000 0.837 48 D CB 0.387 41.215 40.800 0.047 0.000 0.938 48 D HN -0.162 nan 8.370 nan 0.000 0.508 49 V N 0.751 120.723 119.914 0.096 0.000 2.340 49 V HA 0.397 4.517 4.120 -0.001 0.000 0.277 49 V C -0.454 175.679 176.094 0.064 0.000 1.017 49 V CA -0.574 61.766 62.300 0.068 0.000 0.820 49 V CB 1.241 33.123 31.823 0.098 0.000 1.028 49 V HN 0.057 nan 8.190 nan 0.000 0.436 50 S N 6.083 121.789 115.700 0.011 0.000 2.542 50 S HA 0.698 5.168 4.470 -0.001 0.000 0.293 50 S C -2.867 171.685 174.600 -0.079 0.000 1.089 50 S CA -1.204 57.013 58.200 0.027 0.000 0.961 50 S CB 2.748 65.983 63.200 0.057 0.000 1.062 50 S HN 0.550 nan 8.310 nan 0.000 0.483 51 P HA 0.337 nan 4.420 nan 0.000 0.280 51 P C -0.925 176.369 177.300 -0.010 0.000 1.244 51 P CA -0.474 62.575 63.100 -0.085 0.000 0.784 51 P CB 0.158 31.866 31.700 0.013 0.000 0.913 52 F N 1.788 121.766 119.950 0.047 0.000 2.563 52 F HA -0.015 4.511 4.527 -0.001 0.000 0.363 52 F C 1.897 177.685 175.800 -0.020 0.000 1.123 52 F CA 0.411 58.432 58.000 0.035 0.000 1.307 52 F CB -0.494 38.493 39.000 -0.021 0.000 1.115 52 F HN 0.326 nan 8.300 nan 0.000 0.592 53 D N 0.855 121.407 120.400 0.254 0.000 2.116 53 D HA -0.270 4.370 4.640 -0.001 0.000 0.193 53 D C 2.035 178.395 176.300 0.100 0.000 0.998 53 D CA 2.438 56.531 54.000 0.155 0.000 0.836 53 D CB -0.539 40.348 40.800 0.145 0.000 0.951 53 D HN 0.828 nan 8.370 nan 0.000 0.449 54 H N -0.085 119.024 119.070 0.065 0.000 2.457 54 H HA 0.043 4.598 4.556 -0.001 0.000 0.294 54 H C 1.458 176.815 175.328 0.048 0.000 1.064 54 H CA 1.778 57.816 56.048 -0.017 0.000 1.330 54 H CB -0.182 29.461 29.762 -0.198 0.000 1.395 54 H HN 0.089 nan 8.280 nan 0.000 0.541 55 S N 0.337 115.786 115.700 -0.418 0.000 2.629 55 S HA 0.143 4.613 4.470 -0.001 0.000 0.236 55 S C 0.715 175.293 174.600 -0.037 0.000 1.010 55 S CA -0.818 57.280 58.200 -0.169 0.000 0.981 55 S CB -0.053 63.040 63.200 -0.178 0.000 0.919 55 S HN 0.625 nan 8.310 nan 0.000 0.514 56 R N 1.198 121.689 120.500 -0.016 0.000 2.594 56 R HA 0.338 4.677 4.340 -0.001 0.000 0.272 56 R C -0.379 175.919 176.300 -0.002 0.000 1.074 56 R CA -0.577 55.525 56.100 0.003 0.000 1.105 56 R CB 0.188 30.521 30.300 0.054 0.000 1.008 56 R HN 0.116 nan 8.270 nan 0.000 0.472 57 I N 2.873 123.419 120.570 -0.040 0.000 2.396 57 I HA 0.111 4.281 4.170 -0.001 0.000 0.289 57 I C 0.341 176.433 176.117 -0.043 0.000 1.056 57 I CA -0.212 61.061 61.300 -0.044 0.000 1.365 57 I CB 0.811 38.756 38.000 -0.090 0.000 1.407 57 I HN 0.623 nan 8.210 nan 0.000 0.509 58 K N 6.752 127.163 120.400 0.018 0.000 2.227 58 K HA 0.479 4.798 4.320 -0.001 0.000 0.280 58 K C -0.422 176.226 176.600 0.080 0.000 1.041 58 K CA -0.607 55.709 56.287 0.049 0.000 0.905 58 K CB 1.321 33.871 32.500 0.084 0.000 1.068 58 K HN 0.416 nan 8.250 nan 0.000 0.470 59 L N 3.372 124.607 121.223 0.021 0.000 2.461 59 L HA 0.086 4.426 4.340 -0.001 0.000 0.272 59 L C 0.537 177.514 176.870 0.179 0.000 1.197 59 L CA -0.124 54.726 54.840 0.017 0.000 0.836 59 L CB 0.115 42.143 42.059 -0.052 0.000 1.105 59 L HN 0.606 nan 8.230 nan 0.000 0.477 60 H N 2.489 121.571 119.070 0.019 0.000 2.680 60 H HA 0.179 4.735 4.556 -0.001 0.000 0.224 60 H C -0.538 174.808 175.328 0.031 0.000 1.866 60 H CA -0.551 55.516 56.048 0.030 0.000 1.302 60 H CB 0.039 29.831 29.762 0.050 0.000 1.709 60 H HN 0.521 nan 8.280 nan 0.000 0.537 61 Q N -0.340 119.537 119.800 0.128 0.000 2.377 61 Q HA 0.274 4.614 4.340 -0.001 0.000 0.279 61 Q C -0.357 175.676 176.000 0.055 0.000 1.049 61 Q CA -0.903 54.948 55.803 0.080 0.000 0.825 61 Q CB 1.730 30.506 28.738 0.063 0.000 1.401 61 Q HN 0.256 nan 8.270 nan 0.000 0.404 62 E N 0.949 121.176 120.200 0.045 0.000 2.299 62 E HA -0.124 4.225 4.350 -0.001 0.000 0.193 62 E C 0.361 176.979 176.600 0.030 0.000 0.998 62 E CA 0.893 57.313 56.400 0.034 0.000 0.851 62 E CB 0.280 29.997 29.700 0.029 0.000 0.795 62 E HN 0.778 nan 8.360 nan 0.000 0.492 63 D N 1.013 121.432 120.400 0.032 0.000 2.077 63 D HA -0.136 4.503 4.640 -0.001 0.000 0.193 63 D C 0.333 176.648 176.300 0.025 0.000 0.989 63 D CA 1.043 55.061 54.000 0.030 0.000 0.831 63 D CB 0.289 41.112 40.800 0.039 0.000 0.979 63 D HN -0.076 nan 8.370 nan 0.000 0.449 64 N N -0.751 117.959 118.700 0.016 0.000 2.655 64 N HA 0.063 4.803 4.740 -0.001 0.000 0.277 64 N C -1.514 173.988 175.510 -0.014 0.000 1.177 64 N CA -0.382 52.674 53.050 0.009 0.000 0.882 64 N CB 1.352 39.843 38.487 0.008 0.000 1.481 64 N HN 0.045 nan 8.380 nan 0.000 0.547 65 D N 1.666 122.080 120.400 0.024 0.000 2.319 65 D HA -0.022 4.618 4.640 -0.001 0.000 0.230 65 D C -0.072 176.236 176.300 0.013 0.000 1.094 65 D CA 0.036 54.047 54.000 0.018 0.000 0.856 65 D CB -0.466 40.365 40.800 0.051 0.000 0.915 65 D HN 0.411 nan 8.370 nan 0.000 0.517 66 Y N 0.874 121.110 120.300 -0.107 0.000 2.313 66 Y HA 0.490 5.040 4.550 -0.001 0.000 0.332 66 Y C -0.684 175.138 175.900 -0.130 0.000 1.071 66 Y CA -1.159 56.886 58.100 -0.090 0.000 1.169 66 Y CB 0.600 39.023 38.460 -0.062 0.000 1.192 66 Y HN 0.003 nan 8.280 nan 0.000 0.487 67 I N 5.867 125.848 120.570 -0.982 0.000 2.802 67 I HA 0.304 4.474 4.170 -0.001 0.000 0.298 67 I C -1.233 174.226 176.117 -1.096 0.000 1.176 67 I CA -0.963 59.816 61.300 -0.869 0.000 1.025 67 I CB 1.755 39.525 38.000 -0.383 0.000 1.243 67 I HN 0.656 nan 8.210 nan 0.000 0.424 68 N N 5.964 124.255 118.700 -0.681 0.000 2.605 68 N HA 0.501 5.241 4.740 -0.001 0.000 0.258 68 N C -1.272 174.122 175.510 -0.193 0.000 1.156 68 N CA 0.229 53.093 53.050 -0.311 0.000 1.008 68 N CB 0.284 38.735 38.487 -0.060 0.000 1.354 68 N HN 0.684 nan 8.380 nan 0.000 0.509 69 A N 1.669 124.375 122.820 -0.190 0.000 2.589 69 A HA 0.640 4.959 4.320 -0.001 0.000 0.296 69 A C -1.119 176.411 177.584 -0.088 0.000 1.062 69 A CA -0.654 51.307 52.037 -0.126 0.000 0.686 69 A CB 1.142 20.049 19.000 -0.156 0.000 1.282 69 A HN 0.346 nan 8.150 nan 0.000 0.404 70 S N 0.605 116.276 115.700 -0.050 0.000 2.538 70 S HA 0.562 5.031 4.470 -0.001 0.000 0.288 70 S C -1.025 173.582 174.600 0.011 0.000 1.108 70 S CA -0.492 57.699 58.200 -0.015 0.000 0.971 70 S CB 1.514 64.709 63.200 -0.008 0.000 1.041 70 S HN 1.047 nan 8.310 nan 0.000 0.483 71 L N 4.265 125.501 121.223 0.021 0.000 2.325 71 L HA 0.496 4.836 4.340 -0.001 0.000 0.284 71 L C -1.006 175.844 176.870 -0.032 0.000 1.089 71 L CA 0.068 54.910 54.840 0.003 0.000 0.836 71 L CB -0.410 41.646 42.059 -0.004 0.000 1.184 71 L HN 0.600 nan 8.230 nan 0.000 0.444 72 I N 5.477 126.006 120.570 -0.068 0.000 2.297 72 I HA 0.259 4.429 4.170 -0.001 0.000 0.291 72 I C 0.077 175.963 176.117 -0.384 0.000 1.033 72 I CA -0.379 60.758 61.300 -0.271 0.000 1.253 72 I CB 0.654 38.662 38.000 0.013 0.000 1.396 72 I HN 0.560 nan 8.210 nan 0.000 0.476 73 K N 7.492 127.357 120.400 -0.892 0.000 2.404 73 K HA 0.428 4.748 4.320 -0.001 0.000 0.257 73 K C -0.823 175.548 176.600 -0.381 0.000 1.026 73 K CA -0.623 55.366 56.287 -0.496 0.000 0.951 73 K CB 0.685 32.966 32.500 -0.365 0.000 1.203 73 K HN 0.437 nan 8.250 nan 0.000 0.446 74 M N 3.751 123.259 119.600 -0.154 0.000 2.206 74 M HA 0.103 4.582 4.480 -0.001 0.000 0.353 74 M C 0.898 177.186 176.300 -0.020 0.000 1.242 74 M CA 0.056 55.339 55.300 -0.027 0.000 1.179 74 M CB 0.459 33.099 32.600 0.066 0.000 1.374 74 M HN 0.714 nan 8.290 nan 0.000 0.427 75 E N 2.476 122.680 120.200 0.007 0.000 2.049 75 E HA -0.249 4.101 4.350 -0.001 0.000 0.198 75 E C 1.534 178.139 176.600 0.007 0.000 1.007 75 E CA 2.010 58.416 56.400 0.011 0.000 0.809 75 E CB 0.274 30.000 29.700 0.043 0.000 0.749 75 E HN 0.762 nan 8.360 nan 0.000 0.450 76 E N -0.550 119.664 120.200 0.022 0.000 2.072 76 E HA -0.164 4.185 4.350 -0.001 0.000 0.191 76 E C 1.830 178.433 176.600 0.005 0.000 0.985 76 E CA 0.904 57.313 56.400 0.016 0.000 0.801 76 E CB -0.119 29.596 29.700 0.026 0.000 0.750 76 E HN 0.317 nan 8.360 nan 0.000 0.452 77 A N 0.245 123.069 122.820 0.008 0.000 2.119 77 A HA -0.088 4.232 4.320 -0.001 0.000 0.217 77 A C 0.786 178.353 177.584 -0.028 0.000 1.153 77 A CA 0.624 52.660 52.037 -0.001 0.000 0.692 77 A CB 0.062 19.075 19.000 0.022 0.000 0.799 77 A HN 0.341 nan 8.150 nan 0.000 0.458 78 Q N -0.855 118.922 119.800 -0.038 0.000 2.468 78 Q HA -0.157 4.183 4.340 -0.001 0.000 0.289 78 Q C -0.707 175.227 176.000 -0.110 0.000 1.299 78 Q CA 0.887 56.652 55.803 -0.063 0.000 0.838 78 Q CB -1.204 27.504 28.738 -0.051 0.000 1.195 78 Q HN 0.701 nan 8.270 nan 0.000 0.456 79 R N -0.452 119.959 120.500 -0.147 0.000 2.670 79 R HA 0.667 5.007 4.340 -0.001 0.000 0.289 79 R C -0.274 175.809 176.300 -0.361 0.000 0.965 79 R CA -0.573 55.342 56.100 -0.308 0.000 0.899 79 R CB 2.058 32.118 30.300 -0.399 0.000 1.173 79 R HN -0.023 nan 8.270 nan 0.000 0.456 80 S N 1.543 116.963 115.700 -0.467 0.000 2.536 80 S HA 0.725 5.195 4.470 -0.001 0.000 0.298 80 S C -1.432 172.848 174.600 -0.533 0.000 1.083 80 S CA -0.577 57.400 58.200 -0.371 0.000 0.995 80 S CB 1.226 64.301 63.200 -0.208 0.000 1.058 80 S HN 0.388 nan 8.310 nan 0.000 0.488 81 Y N 0.219 120.479 120.300 -0.067 0.000 2.524 81 Y HA 0.582 5.131 4.550 -0.001 0.000 0.347 81 Y C -0.465 175.407 175.900 -0.045 0.000 1.005 81 Y CA -0.980 57.104 58.100 -0.028 0.000 1.025 81 Y CB 0.940 39.412 38.460 0.019 0.000 1.275 81 Y HN 0.438 nan 8.280 nan 0.000 0.460 82 I N 3.766 124.405 120.570 0.114 0.000 2.330 82 I HA 0.279 4.448 4.170 -0.001 0.000 0.289 82 I C -1.190 174.955 176.117 0.047 0.000 1.001 82 I CA -0.562 60.758 61.300 0.034 0.000 1.193 82 I CB 0.859 38.834 38.000 -0.043 0.000 1.345 82 I HN 0.315 nan 8.210 nan 0.000 0.461 83 L N 6.271 127.517 121.223 0.038 0.000 2.289 83 L HA 0.589 4.928 4.340 -0.001 0.000 0.285 83 L C 0.224 177.097 176.870 0.006 0.000 1.049 83 L CA 0.238 55.096 54.840 0.029 0.000 0.804 83 L CB 1.632 43.705 42.059 0.023 0.000 1.195 83 L HN 0.526 nan 8.230 nan 0.000 0.428 84 T N 1.595 116.164 114.554 0.026 0.000 2.841 84 T HA 0.449 4.799 4.350 -0.001 0.000 0.296 84 T C -1.053 173.662 174.700 0.025 0.000 1.166 84 T CA -0.700 61.401 62.100 0.002 0.000 1.007 84 T CB 1.363 70.218 68.868 -0.022 0.000 1.253 84 T HN 0.660 nan 8.240 nan 0.000 0.511 85 Q N 1.185 120.973 119.800 -0.019 0.000 2.368 85 Q HA 0.541 4.880 4.340 -0.001 0.000 0.237 85 Q C 0.550 176.448 176.000 -0.171 0.000 0.987 85 Q CA -0.716 55.075 55.803 -0.020 0.000 0.896 85 Q CB 0.246 28.976 28.738 -0.015 0.000 1.241 85 Q HN 0.780 nan 8.270 nan 0.000 0.485 86 G N 2.486 111.193 108.800 -0.154 0.000 2.313 86 G HA2 0.234 4.193 3.960 -0.001 0.000 0.250 86 G HA3 0.234 4.193 3.960 -0.001 0.000 0.250 86 G C -2.304 172.358 174.900 -0.396 0.000 1.281 86 G CA -0.885 43.981 45.100 -0.389 0.000 0.917 86 G HN 0.506 nan 8.290 nan 0.000 0.501 87 P HA 0.026 nan 4.420 nan 0.000 0.265 87 P C 0.171 177.337 177.300 -0.224 0.000 1.187 87 P CA 0.151 62.974 63.100 -0.462 0.000 0.766 87 P CB 0.659 31.921 31.700 -0.731 0.000 0.820 88 L N 5.406 126.541 121.223 -0.147 0.000 2.431 88 L HA 0.318 4.658 4.340 -0.001 0.000 0.260 88 L C -1.095 175.743 176.870 -0.054 0.000 1.098 88 L CA -2.012 52.776 54.840 -0.087 0.000 0.800 88 L CB 0.579 42.597 42.059 -0.068 0.000 1.210 88 L HN 0.264 nan 8.230 nan 0.000 0.465 89 P HA -0.145 nan 4.420 nan 0.000 0.217 89 P C 0.482 177.781 177.300 -0.003 0.000 1.151 89 P CA 1.383 64.481 63.100 -0.004 0.000 0.849 89 P CB 0.130 31.826 31.700 -0.007 0.000 0.787 90 N N -2.143 116.543 118.700 -0.023 0.000 2.280 90 N HA 0.017 4.757 4.740 -0.001 0.000 0.192 90 N C 0.871 176.290 175.510 -0.151 0.000 1.109 90 N CA 0.856 53.880 53.050 -0.044 0.000 0.855 90 N CB -0.117 38.367 38.487 -0.003 0.000 0.974 90 N HN 0.264 nan 8.380 nan 0.000 0.482 91 T N -3.847 110.625 114.554 -0.137 0.000 3.182 91 T HA 0.183 4.532 4.350 -0.001 0.000 0.277 91 T C 1.647 176.232 174.700 -0.192 0.000 1.013 91 T CA -0.313 61.666 62.100 -0.200 0.000 0.900 91 T CB -0.815 68.077 68.868 0.040 0.000 1.098 91 T HN -0.002 nan 8.240 nan 0.000 0.543 92 C N 1.280 120.486 119.300 -0.156 0.000 2.446 92 C HA 0.213 4.673 4.460 -0.001 0.000 0.277 92 C C 3.064 177.862 174.990 -0.320 0.000 1.275 92 C CA 0.866 59.790 59.018 -0.157 0.000 1.727 92 C CB -1.255 26.554 27.740 0.115 0.000 2.010 92 C HN 0.769 nan 8.230 nan 0.000 0.486 93 G N -0.407 108.228 108.800 -0.275 0.000 2.422 93 G HA2 -0.206 3.753 3.960 -0.001 0.000 0.218 93 G HA3 -0.206 3.753 3.960 -0.001 0.000 0.218 93 G C 1.121 175.985 174.900 -0.060 0.000 1.146 93 G CA 0.890 45.870 45.100 -0.202 0.000 0.769 93 G HN 0.743 nan 8.290 nan 0.000 0.547 94 H N -1.224 117.825 119.070 -0.035 0.000 2.353 94 H HA -0.043 4.513 4.556 -0.001 0.000 0.300 94 H C 2.214 177.476 175.328 -0.109 0.000 1.090 94 H CA 1.096 57.111 56.048 -0.054 0.000 1.327 94 H CB -0.158 29.569 29.762 -0.058 0.000 1.383 94 H HN 0.377 nan 8.280 nan 0.000 0.508 95 F N 0.322 120.145 119.950 -0.212 0.000 2.095 95 F HA -0.235 4.292 4.527 -0.001 0.000 0.298 95 F C 1.534 177.075 175.800 -0.432 0.000 1.104 95 F CA 1.405 59.143 58.000 -0.436 0.000 1.232 95 F CB -0.337 38.229 39.000 -0.724 0.000 0.987 95 F HN 0.113 nan 8.300 nan 0.000 0.475 96 W N 0.700 121.950 121.300 -0.084 0.000 2.584 96 W HA 0.008 4.668 4.660 -0.001 0.000 0.264 96 W C 2.480 178.967 176.519 -0.053 0.000 1.264 96 W CA 0.798 58.089 57.345 -0.090 0.000 1.306 96 W CB -0.343 29.039 29.460 -0.130 0.000 1.110 96 W HN 0.099 nan 8.180 nan 0.000 0.606 97 E N 0.845 121.118 120.200 0.121 0.000 2.051 97 E HA -0.295 4.054 4.350 -0.001 0.000 0.192 97 E C 2.139 178.753 176.600 0.023 0.000 0.991 97 E CA 1.639 58.095 56.400 0.093 0.000 0.799 97 E CB -0.311 29.426 29.700 0.061 0.000 0.748 97 E HN 0.277 nan 8.360 nan 0.000 0.449 98 M N 0.263 119.791 119.600 -0.120 0.000 2.117 98 M HA -0.159 4.321 4.480 -0.001 0.000 0.262 98 M C 2.120 178.304 176.300 -0.195 0.000 1.065 98 M CA 1.292 56.468 55.300 -0.208 0.000 1.114 98 M CB 0.026 32.439 32.600 -0.313 0.000 1.361 98 M HN 0.061 nan 8.290 nan 0.000 0.408 99 V N 0.175 119.944 119.914 -0.241 0.000 2.282 99 V HA -0.340 3.780 4.120 -0.001 0.000 0.249 99 V C 2.137 178.259 176.094 0.048 0.000 1.057 99 V CA 2.356 64.590 62.300 -0.110 0.000 1.032 99 V CB -1.114 30.718 31.823 0.014 0.000 0.645 99 V HN 0.768 nan 8.190 nan 0.000 0.447 100 W N 1.033 122.328 121.300 -0.010 0.000 2.378 100 W HA -0.146 4.514 4.660 -0.000 0.000 0.313 100 W C 2.361 178.850 176.519 -0.049 0.000 1.197 100 W CA 1.991 59.341 57.345 0.009 0.000 1.304 100 W CB -0.144 29.334 29.460 0.029 0.000 1.148 100 W HN 0.346 nan 8.180 nan 0.000 0.494 101 E N -0.295 119.942 120.200 0.061 0.000 2.152 101 E HA -0.221 4.129 4.350 -0.001 0.000 0.192 101 E C 2.014 178.522 176.600 -0.154 0.000 0.983 101 E CA 0.949 57.277 56.400 -0.120 0.000 0.818 101 E CB -0.176 29.243 29.700 -0.469 0.000 0.758 101 E HN 0.172 nan 8.360 nan 0.000 0.467 102 Q N 0.225 119.940 119.800 -0.141 0.000 2.425 102 Q HA 0.040 4.380 4.340 -0.001 0.000 0.204 102 Q C 0.041 175.978 176.000 -0.105 0.000 0.933 102 Q CA 0.330 56.071 55.803 -0.103 0.000 0.939 102 Q CB 0.382 29.056 28.738 -0.107 0.000 1.044 102 Q HN 0.198 nan 8.270 nan 0.000 0.513 103 K N 0.166 120.472 120.400 -0.158 0.000 3.192 103 K HA -0.092 4.228 4.320 -0.001 0.000 0.278 103 K C -0.574 175.977 176.600 -0.081 0.000 1.164 103 K CA 0.308 56.493 56.287 -0.170 0.000 0.816 103 K CB -1.952 30.466 32.500 -0.138 0.000 1.256 103 K HN 0.065 nan 8.250 nan 0.000 0.497 104 S N 0.266 115.922 115.700 -0.072 0.000 2.562 104 S HA 0.131 4.600 4.470 -0.001 0.000 0.281 104 S C 1.256 175.847 174.600 -0.014 0.000 1.333 104 S CA -0.215 57.964 58.200 -0.035 0.000 1.052 104 S CB 1.612 64.780 63.200 -0.054 0.000 0.884 104 S HN 0.422 nan 8.310 nan 0.000 0.506 105 R N 2.043 122.517 120.500 -0.044 0.000 2.167 105 R HA 0.264 4.604 4.340 -0.001 0.000 0.201 105 R C 0.728 177.021 176.300 -0.012 0.000 1.024 105 R CA 0.796 56.824 56.100 -0.120 0.000 1.053 105 R CB -0.252 29.732 30.300 -0.527 0.000 0.987 105 R HN 0.671 nan 8.270 nan 0.000 0.493 106 G N -0.305 108.512 108.800 0.028 0.000 2.481 106 G HA2 0.569 4.528 3.960 -0.001 0.000 0.315 106 G HA3 0.569 4.528 3.960 -0.001 0.000 0.315 106 G C -1.644 173.330 174.900 0.123 0.000 1.231 106 G CA -0.520 44.660 45.100 0.133 0.000 0.968 106 G HN 0.019 nan 8.290 nan 0.000 0.482 107 V N 1.385 121.399 119.914 0.167 0.000 2.444 107 V HA 0.385 4.504 4.120 -0.001 0.000 0.294 107 V C -0.306 175.788 176.094 -0.001 0.000 1.022 107 V CA -0.676 61.696 62.300 0.120 0.000 0.850 107 V CB 1.607 33.601 31.823 0.286 0.000 0.992 107 V HN 0.534 nan 8.190 nan 0.000 0.426 108 V N 6.484 126.359 119.914 -0.065 0.000 2.350 108 V HA 0.475 4.594 4.120 -0.001 0.000 0.276 108 V C -0.012 175.910 176.094 -0.287 0.000 1.028 108 V CA -0.268 61.935 62.300 -0.163 0.000 0.860 108 V CB 1.412 32.968 31.823 -0.445 0.000 0.990 108 V HN 0.908 nan 8.190 nan 0.000 0.453 109 M N 6.106 125.511 119.600 -0.325 0.000 2.227 109 M HA 0.528 5.008 4.480 -0.001 0.000 0.335 109 M C -0.676 175.489 176.300 -0.225 0.000 1.053 109 M CA -0.372 54.596 55.300 -0.553 0.000 0.973 109 M CB 1.306 33.552 32.600 -0.590 0.000 1.623 109 M HN 0.553 nan 8.290 nan 0.000 0.434 110 L N 4.704 125.770 121.223 -0.260 0.000 2.959 110 L HA 0.312 4.652 4.340 -0.001 0.000 0.259 110 L C 0.028 176.889 176.870 -0.014 0.000 1.185 110 L CA -0.370 54.424 54.840 -0.076 0.000 0.998 110 L CB -0.340 41.615 42.059 -0.173 0.000 1.337 110 L HN 0.727 nan 8.230 nan 0.000 0.555 111 N N -0.309 118.408 118.700 0.028 0.000 2.380 111 N HA 0.436 5.176 4.740 -0.001 0.000 0.290 111 N C -0.777 174.901 175.510 0.280 0.000 1.236 111 N CA -0.838 52.273 53.050 0.101 0.000 0.780 111 N CB 1.669 40.190 38.487 0.057 0.000 1.438 111 N HN -0.065 nan 8.380 nan 0.000 0.491 112 R N -0.083 120.560 120.500 0.239 0.000 2.536 112 R HA 0.365 4.705 4.340 -0.001 0.000 0.279 112 R C 1.248 177.687 176.300 0.232 0.000 1.001 112 R CA -0.841 55.433 56.100 0.289 0.000 1.027 112 R CB 1.462 31.863 30.300 0.168 0.000 1.096 112 R HN 0.321 nan 8.270 nan 0.000 0.502 113 V N 1.474 121.538 119.914 0.249 0.000 2.392 113 V HA -0.174 3.946 4.120 -0.001 0.000 0.249 113 V C 0.987 177.144 176.094 0.104 0.000 1.059 113 V CA 1.599 64.003 62.300 0.174 0.000 1.051 113 V CB -0.251 31.643 31.823 0.117 0.000 0.658 113 V HN 0.639 nan 8.190 nan 0.000 0.455 114 M N 0.061 119.714 119.600 0.088 0.000 2.243 114 M HA 0.462 4.941 4.480 -0.001 0.000 0.324 114 M C -1.034 175.297 176.300 0.051 0.000 1.031 114 M CA -0.098 55.235 55.300 0.056 0.000 0.949 114 M CB 1.655 34.278 32.600 0.038 0.000 1.615 114 M HN 0.145 nan 8.290 nan 0.000 0.430 115 E N 3.539 123.757 120.200 0.031 0.000 2.340 115 E HA 0.365 4.715 4.350 -0.001 0.000 0.273 115 E C -0.963 175.624 176.600 -0.022 0.000 0.891 115 E CA -0.923 55.478 56.400 0.003 0.000 0.757 115 E CB 1.874 31.566 29.700 -0.014 0.000 1.231 115 E HN 0.692 nan 8.360 nan 0.000 0.439 116 K N 0.620 120.998 120.400 -0.037 0.000 3.016 116 K HA -0.286 4.034 4.320 -0.001 0.000 0.262 116 K C 0.605 177.214 176.600 0.015 0.000 1.043 116 K CA 0.672 56.942 56.287 -0.028 0.000 0.761 116 K CB -1.598 30.828 32.500 -0.122 0.000 1.230 116 K HN 1.103 nan 8.250 nan 0.000 0.485 117 G N -0.874 107.939 108.800 0.021 0.000 2.168 117 G HA2 -0.338 3.622 3.960 -0.001 0.000 0.263 117 G HA3 -0.338 3.622 3.960 -0.001 0.000 0.263 117 G C -0.024 174.889 174.900 0.023 0.000 0.977 117 G CA 0.595 45.711 45.100 0.026 0.000 0.659 117 G HN 0.406 nan 8.290 nan 0.000 0.533 118 S N -0.718 114.994 115.700 0.020 0.000 2.568 118 S HA 0.726 5.196 4.470 -0.001 0.000 0.293 118 S C 0.116 174.731 174.600 0.026 0.000 1.089 118 S CA -0.816 57.397 58.200 0.023 0.000 0.945 118 S CB 1.725 64.942 63.200 0.028 0.000 1.077 118 S HN 0.414 nan 8.310 nan 0.000 0.485 119 L N 2.817 124.053 121.223 0.022 0.000 2.360 119 L HA 0.364 4.704 4.340 -0.001 0.000 0.276 119 L C 0.940 177.828 176.870 0.031 0.000 1.121 119 L CA -0.221 54.633 54.840 0.024 0.000 0.845 119 L CB 0.390 42.454 42.059 0.009 0.000 1.143 119 L HN 0.559 nan 8.230 nan 0.000 0.452 120 K N 1.570 122.002 120.400 0.053 0.000 2.355 120 K HA 0.244 4.563 4.320 -0.001 0.000 0.198 120 K C -0.379 176.262 176.600 0.068 0.000 1.039 120 K CA 0.197 56.528 56.287 0.073 0.000 1.075 120 K CB 0.619 33.173 32.500 0.090 0.000 0.870 120 K HN 0.619 nan 8.250 nan 0.000 0.540 121 C N 0.231 119.568 119.300 0.063 0.000 3.254 121 C HA 0.593 5.053 4.460 -0.001 0.000 0.405 121 C C -0.978 174.059 174.990 0.078 0.000 1.027 121 C CA -1.062 58.004 59.018 0.079 0.000 1.192 121 C CB 0.590 28.451 27.740 0.201 0.000 1.567 121 C HN 0.443 nan 8.230 nan 0.000 0.582 122 A N 3.373 126.228 122.820 0.058 0.000 2.386 122 A HA 0.524 4.843 4.320 -0.001 0.000 0.248 122 A C 0.142 177.789 177.584 0.106 0.000 1.082 122 A CA 0.121 52.193 52.037 0.059 0.000 0.789 122 A CB 0.295 19.319 19.000 0.040 0.000 1.025 122 A HN 1.055 nan 8.150 nan 0.000 0.490 123 Q N 1.399 121.180 119.800 -0.032 0.000 2.489 123 Q HA 0.208 4.547 4.340 -0.001 0.000 0.231 123 Q C -0.179 175.744 176.000 -0.128 0.000 1.273 123 Q CA 0.525 56.172 55.803 -0.259 0.000 0.898 123 Q CB -0.560 27.976 28.738 -0.337 0.000 1.545 123 Q HN 0.726 nan 8.270 nan 0.000 0.538 124 Y N 1.506 121.830 120.300 0.039 0.000 2.482 124 Y HA 0.322 4.871 4.550 -0.001 0.000 0.270 124 Y C -0.473 175.796 175.900 0.614 0.000 1.152 124 Y CA -1.159 57.127 58.100 0.311 0.000 1.292 124 Y CB -0.272 38.259 38.460 0.118 0.000 1.070 124 Y HN 0.422 nan 8.280 nan 0.000 0.528 125 W N 0.915 122.161 121.300 -0.090 0.000 2.864 125 W HA 0.797 5.457 4.660 -0.000 0.000 0.343 125 W C -3.155 173.302 176.519 -0.103 0.000 1.109 125 W CA -3.174 54.131 57.345 -0.065 0.000 1.192 125 W CB 0.938 30.215 29.460 -0.305 0.000 1.426 125 W HN -0.333 nan 8.180 nan 0.000 0.529 126 P HA 0.102 nan 4.420 nan 0.000 0.280 126 P C -0.314 176.894 177.300 -0.153 0.000 1.244 126 P CA 0.186 63.188 63.100 -0.163 0.000 0.784 126 P CB 1.781 33.434 31.700 -0.078 0.000 0.913 127 Q N 1.011 120.683 119.800 -0.213 0.000 2.408 127 Q HA 0.089 4.428 4.340 -0.001 0.000 0.205 127 Q C 0.097 176.066 176.000 -0.052 0.000 0.919 127 Q CA 0.766 56.489 55.803 -0.133 0.000 0.932 127 Q CB 0.314 28.937 28.738 -0.191 0.000 1.058 127 Q HN 0.476 nan 8.270 nan 0.000 0.517 128 K N -0.029 120.334 120.400 -0.061 0.000 2.443 128 K HA 0.166 4.486 4.320 -0.001 0.000 0.252 128 K C -0.280 176.298 176.600 -0.037 0.000 0.933 128 K CA -0.326 55.936 56.287 -0.042 0.000 0.792 128 K CB 1.842 34.311 32.500 -0.052 0.000 1.185 128 K HN -0.160 nan 8.250 nan 0.000 0.425 129 E N 1.368 121.555 120.200 -0.023 0.000 2.136 129 E HA -0.286 4.063 4.350 -0.001 0.000 0.208 129 E C 0.724 177.304 176.600 -0.033 0.000 1.035 129 E CA 2.086 58.472 56.400 -0.023 0.000 0.838 129 E CB 0.078 29.768 29.700 -0.016 0.000 0.748 129 E HN 0.511 nan 8.360 nan 0.000 0.459 130 E N 0.056 120.235 120.200 -0.036 0.000 2.358 130 E HA 0.001 4.351 4.350 -0.001 0.000 0.195 130 E C 0.053 176.622 176.600 -0.052 0.000 1.010 130 E CA 0.685 57.061 56.400 -0.040 0.000 0.856 130 E CB 0.176 29.854 29.700 -0.037 0.000 0.795 130 E HN 0.042 nan 8.360 nan 0.000 0.504 131 K N 2.530 122.893 120.400 -0.062 0.000 2.499 131 K HA 0.088 4.407 4.320 -0.001 0.000 0.215 131 K C -0.304 176.239 176.600 -0.095 0.000 1.041 131 K CA -0.346 55.893 56.287 -0.079 0.000 1.031 131 K CB 0.755 33.205 32.500 -0.083 0.000 1.479 131 K HN 0.143 nan 8.250 nan 0.000 0.518 132 E N 3.402 123.544 120.200 -0.097 0.000 2.392 132 E HA 0.159 4.509 4.350 -0.001 0.000 0.256 132 E C -0.444 176.054 176.600 -0.170 0.000 1.145 132 E CA -0.105 56.226 56.400 -0.116 0.000 0.929 132 E CB 0.947 30.587 29.700 -0.101 0.000 0.998 132 E HN 0.264 nan 8.360 nan 0.000 0.442 133 M N 1.421 120.884 119.600 -0.229 0.000 2.436 133 M HA 0.467 4.946 4.480 -0.001 0.000 0.331 133 M C -0.342 175.669 176.300 -0.483 0.000 1.135 133 M CA -0.711 54.350 55.300 -0.399 0.000 0.987 133 M CB 1.685 33.984 32.600 -0.502 0.000 1.687 133 M HN 0.398 nan 8.290 nan 0.000 0.445 134 I N 2.317 122.573 120.570 -0.523 0.000 2.436 134 I HA 0.375 4.545 4.170 -0.001 0.000 0.289 134 I C -1.340 174.444 176.117 -0.556 0.000 1.010 134 I CA -0.537 60.511 61.300 -0.419 0.000 1.098 134 I CB 1.578 39.453 38.000 -0.209 0.000 1.266 134 I HN 0.525 nan 8.210 nan 0.000 0.434 135 F N 4.964 124.902 119.950 -0.020 0.000 2.313 135 F HA 0.321 4.848 4.527 -0.000 0.000 0.369 135 F C 1.390 177.185 175.800 -0.007 0.000 1.109 135 F CA -0.466 57.539 58.000 0.008 0.000 1.132 135 F CB 0.674 39.711 39.000 0.062 0.000 1.291 135 F HN 0.501 nan 8.300 nan 0.000 0.496 136 E N 1.271 121.525 120.200 0.091 0.000 2.112 136 E HA -0.169 4.181 4.350 -0.001 0.000 0.190 136 E C 1.618 178.258 176.600 0.067 0.000 0.979 136 E CA 1.236 57.664 56.400 0.046 0.000 0.814 136 E CB 0.028 29.735 29.700 0.012 0.000 0.762 136 E HN 0.676 nan 8.360 nan 0.000 0.460 137 D N 0.731 121.185 120.400 0.090 0.000 2.149 137 D HA -0.158 4.481 4.640 -0.001 0.000 0.198 137 D C 1.775 178.134 176.300 0.099 0.000 0.990 137 D CA 1.876 55.928 54.000 0.087 0.000 0.839 137 D CB -0.571 40.277 40.800 0.080 0.000 0.948 137 D HN 0.225 nan 8.370 nan 0.000 0.460 138 T N -4.466 110.159 114.554 0.118 0.000 3.044 138 T HA 0.161 4.511 4.350 -0.001 0.000 0.260 138 T C 0.458 175.186 174.700 0.047 0.000 1.019 138 T CA -0.042 62.114 62.100 0.093 0.000 0.921 138 T CB -0.467 68.468 68.868 0.111 0.000 1.053 138 T HN 0.073 nan 8.240 nan 0.000 0.533 139 N N 0.607 119.339 118.700 0.054 0.000 2.738 139 N HA -0.120 4.620 4.740 -0.001 0.000 0.249 139 N C -1.080 174.407 175.510 -0.039 0.000 1.047 139 N CA 0.340 53.390 53.050 0.001 0.000 0.707 139 N CB -1.863 36.606 38.487 -0.029 0.000 0.937 139 N HN 0.686 nan 8.380 nan 0.000 0.545 140 L N -0.307 120.941 121.223 0.042 0.000 2.362 140 L HA 0.494 4.834 4.340 -0.001 0.000 0.271 140 L C 0.406 177.320 176.870 0.073 0.000 1.002 140 L CA -0.830 54.025 54.840 0.024 0.000 0.818 140 L CB 1.968 44.084 42.059 0.095 0.000 1.298 140 L HN 0.054 nan 8.230 nan 0.000 0.420 141 K N 2.525 122.913 120.400 -0.019 0.000 2.221 141 K HA 0.668 4.988 4.320 -0.001 0.000 0.258 141 K C -1.666 174.895 176.600 -0.065 0.000 0.944 141 K CA -0.661 55.590 56.287 -0.059 0.000 0.823 141 K CB 1.787 34.241 32.500 -0.077 0.000 1.113 141 K HN 0.365 nan 8.250 nan 0.000 0.431 142 L N 2.831 123.992 121.223 -0.104 0.000 2.385 142 L HA 0.529 4.869 4.340 -0.001 0.000 0.273 142 L C -1.438 175.360 176.870 -0.119 0.000 0.990 142 L CA 0.131 54.879 54.840 -0.154 0.000 0.821 142 L CB 2.283 44.205 42.059 -0.229 0.000 1.279 142 L HN 0.669 nan 8.230 nan 0.000 0.412 143 T N 5.257 119.757 114.554 -0.090 0.000 2.879 143 T HA 0.417 4.766 4.350 -0.001 0.000 0.290 143 T C -0.925 173.757 174.700 -0.029 0.000 0.993 143 T CA -0.404 61.662 62.100 -0.056 0.000 0.975 143 T CB 1.420 70.262 68.868 -0.042 0.000 0.981 143 T HN 0.524 nan 8.240 nan 0.000 0.439 144 L N 4.907 126.123 121.223 -0.011 0.000 2.418 144 L HA 0.273 4.613 4.340 -0.001 0.000 0.274 144 L C 0.552 177.424 176.870 0.003 0.000 1.135 144 L CA 0.232 55.081 54.840 0.015 0.000 0.870 144 L CB -0.166 41.913 42.059 0.033 0.000 1.154 144 L HN 0.626 nan 8.230 nan 0.000 0.462 145 I N 2.245 122.818 120.570 0.005 0.000 3.039 145 I HA 0.184 4.354 4.170 -0.001 0.000 0.270 145 I C 0.782 176.900 176.117 0.003 0.000 1.150 145 I CA 0.975 62.277 61.300 0.002 0.000 1.448 145 I CB -0.577 37.426 38.000 0.005 0.000 1.197 145 I HN 0.778 nan 8.210 nan 0.000 0.450 146 S N 0.225 115.927 115.700 0.003 0.000 2.615 146 S HA 0.557 5.027 4.470 -0.001 0.000 0.268 146 S C -1.066 173.533 174.600 -0.002 0.000 1.146 146 S CA -0.748 57.452 58.200 0.000 0.000 0.818 146 S CB 2.904 66.102 63.200 -0.003 0.000 1.111 146 S HN 0.195 nan 8.310 nan 0.000 0.465 147 E N 0.156 120.352 120.200 -0.005 0.000 2.311 147 E HA 0.463 4.813 4.350 -0.001 0.000 0.281 147 E C -2.430 174.154 176.600 -0.028 0.000 0.905 147 E CA -0.346 56.050 56.400 -0.007 0.000 0.778 147 E CB 1.795 31.507 29.700 0.020 0.000 1.240 147 E HN 0.607 nan 8.360 nan 0.000 0.410 148 D N 5.094 125.461 120.400 -0.054 0.000 2.440 148 D HA 0.312 4.952 4.640 -0.001 0.000 0.252 148 D C -1.033 175.175 176.300 -0.153 0.000 1.180 148 D CA -0.382 53.567 54.000 -0.084 0.000 0.894 148 D CB 0.629 41.386 40.800 -0.072 0.000 1.111 148 D HN 0.432 nan 8.370 nan 0.000 0.544 149 I N 3.705 124.193 120.570 -0.137 0.000 2.352 149 I HA 0.255 4.425 4.170 -0.001 0.000 0.290 149 I C 0.816 176.794 176.117 -0.231 0.000 1.036 149 I CA -0.232 60.962 61.300 -0.177 0.000 1.336 149 I CB 0.763 38.702 38.000 -0.102 0.000 1.407 149 I HN 0.082 nan 8.210 nan 0.000 0.497 150 K N 3.163 123.338 120.400 -0.375 0.000 2.346 150 K HA 0.401 4.721 4.320 -0.001 0.000 0.238 150 K C 1.009 177.464 176.600 -0.241 0.000 1.039 150 K CA -0.654 55.425 56.287 -0.346 0.000 0.861 150 K CB 1.596 33.745 32.500 -0.586 0.000 1.278 150 K HN 0.576 nan 8.250 nan 0.000 0.460 151 S N 0.019 115.676 115.700 -0.072 0.000 2.370 151 S HA -0.243 4.227 4.470 -0.001 0.000 0.226 151 S C 1.823 176.460 174.600 0.061 0.000 1.033 151 S CA 1.667 59.892 58.200 0.043 0.000 1.011 151 S CB -0.580 62.714 63.200 0.157 0.000 0.852 151 S HN 0.732 nan 8.310 nan 0.000 0.457 152 Y N 0.392 120.667 120.300 -0.043 0.000 2.430 152 Y HA 0.574 5.123 4.550 -0.001 0.000 0.248 152 Y C 0.375 176.182 175.900 -0.154 0.000 1.108 152 Y CA -1.778 56.249 58.100 -0.121 0.000 1.264 152 Y CB -0.348 38.099 38.460 -0.022 0.000 1.172 152 Y HN 0.446 nan 8.280 nan 0.000 0.520 153 Y N -1.837 118.151 120.300 -0.521 0.000 2.656 153 Y HA 0.793 5.343 4.550 -0.000 0.000 0.334 153 Y C -1.421 174.362 175.900 -0.195 0.000 1.179 153 Y CA -2.012 55.889 58.100 -0.332 0.000 1.050 153 Y CB 1.184 39.586 38.460 -0.098 0.000 1.308 153 Y HN -0.167 nan 8.280 nan 0.000 0.456 154 T N 2.406 116.912 114.554 -0.080 0.000 2.861 154 T HA 0.565 4.915 4.350 -0.001 0.000 0.287 154 T C -1.619 173.135 174.700 0.089 0.000 1.003 154 T CA -0.700 61.325 62.100 -0.125 0.000 0.977 154 T CB 1.611 70.450 68.868 -0.048 0.000 0.996 154 T HN 0.845 nan 8.240 nan 0.000 0.448 155 V N 4.643 124.542 119.914 -0.025 0.000 2.495 155 V HA 0.709 4.829 4.120 -0.001 0.000 0.298 155 V C -0.995 175.025 176.094 -0.123 0.000 1.031 155 V CA -0.700 61.534 62.300 -0.111 0.000 0.871 155 V CB 1.203 32.943 31.823 -0.138 0.000 0.988 155 V HN 0.808 nan 8.190 nan 0.000 0.432 156 R N 5.036 125.453 120.500 -0.139 0.000 2.670 156 R HA 0.580 4.920 4.340 -0.001 0.000 0.289 156 R C -1.189 175.064 176.300 -0.077 0.000 0.965 156 R CA -0.714 55.344 56.100 -0.070 0.000 0.899 156 R CB 2.306 32.578 30.300 -0.047 0.000 1.173 156 R HN 0.742 nan 8.270 nan 0.000 0.456 157 Q N 2.795 122.571 119.800 -0.040 0.000 2.271 157 Q HA 0.502 4.842 4.340 -0.001 0.000 0.258 157 Q C -0.721 175.282 176.000 0.006 0.000 0.936 157 Q CA -0.472 55.321 55.803 -0.017 0.000 0.909 157 Q CB 1.792 30.524 28.738 -0.010 0.000 1.253 157 Q HN 0.322 nan 8.270 nan 0.000 0.440 158 L N 1.067 122.304 121.223 0.023 0.000 2.370 158 L HA 0.525 4.864 4.340 -0.001 0.000 0.266 158 L C -0.424 176.456 176.870 0.016 0.000 1.002 158 L CA -0.806 54.042 54.840 0.013 0.000 0.818 158 L CB 2.255 44.319 42.059 0.009 0.000 1.325 158 L HN 0.606 nan 8.230 nan 0.000 0.418 159 E N 2.201 122.400 120.200 -0.002 0.000 2.133 159 E HA 0.429 4.779 4.350 -0.001 0.000 0.274 159 E C -1.670 174.931 176.600 0.001 0.000 0.930 159 E CA -0.837 55.575 56.400 0.021 0.000 0.770 159 E CB 1.906 31.618 29.700 0.020 0.000 1.104 159 E HN 0.360 nan 8.360 nan 0.000 0.403 160 L N 4.536 125.802 121.223 0.070 0.000 2.287 160 L HA 0.385 4.724 4.340 -0.001 0.000 0.287 160 L C -0.873 176.107 176.870 0.183 0.000 1.022 160 L CA -0.199 54.696 54.840 0.092 0.000 0.814 160 L CB 1.513 43.700 42.059 0.212 0.000 1.217 160 L HN 0.590 nan 8.230 nan 0.000 0.420 161 E N 3.954 124.169 120.200 0.026 0.000 2.165 161 E HA 0.215 4.565 4.350 -0.001 0.000 0.266 161 E C -0.833 175.585 176.600 -0.303 0.000 0.889 161 E CA -0.758 55.609 56.400 -0.056 0.000 0.756 161 E CB 0.945 30.623 29.700 -0.037 0.000 1.131 161 E HN 0.612 nan 8.360 nan 0.000 0.411 162 N N 5.356 123.648 118.700 -0.681 0.000 2.416 162 N HA -0.030 4.710 4.740 -0.001 0.000 0.271 162 N C 0.525 175.840 175.510 -0.324 0.000 1.245 162 N CA -0.039 52.552 53.050 -0.766 0.000 0.940 162 N CB 0.691 38.481 38.487 -1.161 0.000 1.175 162 N HN 0.590 nan 8.380 nan 0.000 0.483 163 L N 3.461 124.549 121.223 -0.224 0.000 2.217 163 L HA -0.034 4.305 4.340 -0.001 0.000 0.211 163 L C 2.104 178.918 176.870 -0.093 0.000 1.107 163 L CA 1.242 56.009 54.840 -0.121 0.000 0.783 163 L CB -1.127 40.880 42.059 -0.088 0.000 0.919 163 L HN 0.539 nan 8.230 nan 0.000 0.442 164 T N -1.172 113.317 114.554 -0.108 0.000 2.746 164 T HA -0.142 4.208 4.350 -0.001 0.000 0.267 164 T C 1.599 176.275 174.700 -0.041 0.000 1.039 164 T CA 1.921 63.983 62.100 -0.064 0.000 1.142 164 T CB -0.158 68.674 68.868 -0.061 0.000 0.866 164 T HN 0.543 nan 8.240 nan 0.000 0.444 165 T N -1.337 113.188 114.554 -0.049 0.000 3.010 165 T HA 0.200 4.549 4.350 -0.001 0.000 0.257 165 T C 0.779 175.487 174.700 0.013 0.000 1.020 165 T CA -0.075 62.026 62.100 0.002 0.000 0.938 165 T CB -0.057 68.840 68.868 0.048 0.000 1.049 165 T HN 0.409 nan 8.240 nan 0.000 0.522 166 Q N 0.735 120.525 119.800 -0.017 0.000 2.468 166 Q HA -0.191 4.148 4.340 -0.001 0.000 0.256 166 Q C -0.779 175.253 176.000 0.053 0.000 0.984 166 Q CA 0.937 56.740 55.803 0.001 0.000 1.110 166 Q CB -1.830 26.914 28.738 0.009 0.000 1.527 166 Q HN 0.758 nan 8.270 nan 0.000 0.535 167 E N 1.078 121.342 120.200 0.107 0.000 2.366 167 E HA 0.326 4.676 4.350 -0.001 0.000 0.266 167 E C 0.438 177.221 176.600 0.305 0.000 1.051 167 E CA 0.551 57.096 56.400 0.241 0.000 0.884 167 E CB 0.776 30.727 29.700 0.419 0.000 1.006 167 E HN 0.261 nan 8.360 nan 0.000 0.417 168 T N 0.359 115.085 114.554 0.286 0.000 2.907 168 T HA 0.690 5.040 4.350 -0.001 0.000 0.292 168 T C -0.307 174.541 174.700 0.247 0.000 1.043 168 T CA -1.158 61.106 62.100 0.273 0.000 1.003 168 T CB 1.560 70.510 68.868 0.138 0.000 1.084 168 T HN 0.379 nan 8.240 nan 0.000 0.483 169 R N 0.369 121.015 120.500 0.243 0.000 2.771 169 R HA 0.465 4.805 4.340 -0.001 0.000 0.274 169 R C -1.094 175.271 176.300 0.108 0.000 0.987 169 R CA -0.915 55.257 56.100 0.120 0.000 0.908 169 R CB 2.399 32.717 30.300 0.030 0.000 1.213 169 R HN 0.850 nan 8.270 nan 0.000 0.468 170 E N 2.996 123.238 120.200 0.070 0.000 2.130 170 E HA 0.181 4.531 4.350 -0.001 0.000 0.284 170 E C -0.550 176.089 176.600 0.065 0.000 1.018 170 E CA -0.495 55.941 56.400 0.060 0.000 0.817 170 E CB 0.631 30.357 29.700 0.043 0.000 1.078 170 E HN 0.257 nan 8.360 nan 0.000 0.396 171 I N 4.925 125.552 120.570 0.096 0.000 2.392 171 I HA 0.213 4.382 4.170 -0.001 0.000 0.295 171 I C -0.268 175.915 176.117 0.111 0.000 0.985 171 I CA -0.989 60.394 61.300 0.139 0.000 1.221 171 I CB 0.946 39.111 38.000 0.275 0.000 1.366 171 I HN 0.548 nan 8.210 nan 0.000 0.467 172 L N 6.068 127.344 121.223 0.088 0.000 2.289 172 L HA 0.316 4.655 4.340 -0.001 0.000 0.285 172 L C 0.240 177.116 176.870 0.011 0.000 1.049 172 L CA -0.185 54.645 54.840 -0.016 0.000 0.804 172 L CB 0.171 42.226 42.059 -0.008 0.000 1.195 172 L HN 0.432 nan 8.230 nan 0.000 0.428 173 H N 4.463 123.404 119.070 -0.216 0.000 2.581 173 H HA 0.301 4.857 4.556 -0.000 0.000 0.308 173 H C -1.372 173.770 175.328 -0.310 0.000 1.040 173 H CA -0.428 55.527 56.048 -0.155 0.000 1.231 173 H CB 0.624 30.259 29.762 -0.211 0.000 1.396 173 H HN 0.323 nan 8.280 nan 0.000 0.467 174 F N 4.403 124.281 119.950 -0.121 0.000 2.332 174 F HA 0.168 4.695 4.527 -0.000 0.000 0.368 174 F C 0.524 176.445 175.800 0.201 0.000 1.110 174 F CA -0.466 57.600 58.000 0.109 0.000 1.087 174 F CB 0.615 39.590 39.000 -0.042 0.000 1.235 174 F HN 0.559 nan 8.300 nan 0.000 0.470 175 H N 4.125 123.364 119.070 0.282 0.000 2.673 175 H HA 0.195 4.751 4.556 -0.001 0.000 0.293 175 H C -1.206 174.179 175.328 0.095 0.000 1.065 175 H CA -0.902 55.194 56.048 0.081 0.000 1.236 175 H CB 0.588 30.363 29.762 0.022 0.000 1.389 175 H HN 0.662 nan 8.280 nan 0.000 0.481 176 Y N 5.082 125.277 120.300 -0.176 0.000 2.531 176 Y HA -0.012 4.538 4.550 -0.000 0.000 0.347 176 Y C 1.061 176.883 175.900 -0.130 0.000 1.024 176 Y CA 0.437 58.265 58.100 -0.453 0.000 1.306 176 Y CB 0.807 38.744 38.460 -0.871 0.000 1.149 176 Y HN 0.697 nan 8.280 nan 0.000 0.527 177 T N -1.537 112.763 114.554 -0.423 0.000 3.069 177 T HA 0.014 4.364 4.350 -0.001 0.000 0.252 177 T C 0.926 175.489 174.700 -0.229 0.000 1.053 177 T CA 0.572 62.459 62.100 -0.355 0.000 0.964 177 T CB -0.147 68.466 68.868 -0.425 0.000 1.005 177 T HN 0.665 nan 8.240 nan 0.000 0.532 178 T N -3.130 111.207 114.554 -0.363 0.000 3.145 178 T HA 0.210 4.560 4.350 -0.001 0.000 0.281 178 T C 0.169 174.882 174.700 0.022 0.000 1.003 178 T CA -0.798 61.188 62.100 -0.190 0.000 0.901 178 T CB -0.270 68.454 68.868 -0.240 0.000 1.112 178 T HN 0.432 nan 8.240 nan 0.000 0.535 179 W N 5.204 126.548 121.300 0.074 0.000 2.347 179 W HA 0.220 4.880 4.660 -0.001 0.000 0.333 179 W C -2.427 174.087 176.519 -0.007 0.000 1.383 179 W CA -1.719 55.699 57.345 0.122 0.000 1.283 179 W CB 0.589 30.124 29.460 0.126 0.000 1.253 179 W HN 0.140 nan 8.180 nan 0.000 0.563 180 P HA -0.040 nan 4.420 nan 0.000 0.271 180 P C 0.455 177.847 177.300 0.152 0.000 1.218 180 P CA 0.210 63.340 63.100 0.051 0.000 0.780 180 P CB 1.062 32.723 31.700 -0.065 0.000 0.901 181 D N 0.542 120.979 120.400 0.061 0.000 2.116 181 D HA -0.102 4.538 4.640 -0.001 0.000 0.193 181 D C 0.291 176.405 176.300 -0.311 0.000 0.998 181 D CA 1.625 55.557 54.000 -0.113 0.000 0.836 181 D CB -0.302 40.424 40.800 -0.124 0.000 0.951 181 D HN 0.361 nan 8.370 nan 0.000 0.449 182 F N -1.197 118.784 119.950 0.051 0.000 2.522 182 F HA 0.526 5.053 4.527 -0.001 0.000 0.324 182 F C 1.398 177.201 175.800 0.004 0.000 1.077 182 F CA -0.181 57.836 58.000 0.029 0.000 0.944 182 F CB 1.901 40.903 39.000 0.004 0.000 1.175 182 F HN 0.125 nan 8.300 nan 0.000 0.468 183 G N 0.777 109.689 108.800 0.186 0.000 2.562 183 G HA2 0.017 3.977 3.960 -0.001 0.000 0.250 183 G HA3 0.017 3.977 3.960 -0.001 0.000 0.250 183 G C -1.011 173.869 174.900 -0.033 0.000 1.269 183 G CA -0.359 44.770 45.100 0.048 0.000 0.919 183 G HN 1.493 nan 8.290 nan 0.000 0.574 184 V N -3.310 116.435 119.914 -0.281 0.000 3.102 184 V HA 0.864 4.984 4.120 -0.001 0.000 0.312 184 V C -2.460 173.111 176.094 -0.872 0.000 1.135 184 V CA -1.754 60.085 62.300 -0.768 0.000 1.022 184 V CB 1.600 32.969 31.823 -0.757 0.000 1.056 184 V HN 0.844 nan 8.190 nan 0.000 0.436 185 P HA 0.157 nan 4.420 nan 0.000 0.266 185 P C 0.538 177.645 177.300 -0.322 0.000 1.193 185 P CA 0.313 62.985 63.100 -0.713 0.000 0.770 185 P CB 0.690 31.971 31.700 -0.697 0.000 0.836 186 E N 1.444 121.547 120.200 -0.161 0.000 2.047 186 E HA -0.098 4.252 4.350 -0.001 0.000 0.191 186 E C 0.390 176.998 176.600 0.013 0.000 0.987 186 E CA 1.021 57.385 56.400 -0.060 0.000 0.799 186 E CB 0.051 29.721 29.700 -0.050 0.000 0.752 186 E HN 0.377 nan 8.360 nan 0.000 0.449 187 S N -0.757 114.955 115.700 0.021 0.000 2.503 187 S HA 0.356 4.825 4.470 -0.001 0.000 0.301 187 S C -2.234 172.434 174.600 0.113 0.000 1.087 187 S CA -1.622 56.602 58.200 0.041 0.000 1.042 187 S CB 1.598 64.796 63.200 -0.003 0.000 1.043 187 S HN 0.020 nan 8.310 nan 0.000 0.489 188 P HA 0.229 nan 4.420 nan 0.000 0.249 188 P C 0.955 178.258 177.300 0.005 0.000 1.229 188 P CA 0.119 63.220 63.100 0.003 0.000 0.788 188 P CB -0.037 31.441 31.700 -0.371 0.000 1.072 189 A N 1.541 124.341 122.820 -0.033 0.000 1.902 189 A HA -0.157 4.163 4.320 -0.001 0.000 0.217 189 A C 2.436 179.943 177.584 -0.128 0.000 1.181 189 A CA 2.263 54.237 52.037 -0.105 0.000 0.623 189 A CB -1.301 17.634 19.000 -0.108 0.000 0.818 189 A HN 0.398 nan 8.150 nan 0.000 0.443 190 S N -1.686 113.972 115.700 -0.070 0.000 2.414 190 S HA -0.066 4.403 4.470 -0.001 0.000 0.227 190 S C 1.802 176.577 174.600 0.292 0.000 1.022 190 S CA 1.104 59.216 58.200 -0.146 0.000 0.958 190 S CB -0.637 62.451 63.200 -0.186 0.000 0.797 190 S HN 0.446 nan 8.310 nan 0.000 0.493 191 F N 2.264 122.301 119.950 0.146 0.000 2.186 191 F HA 0.205 4.732 4.527 -0.001 0.000 0.299 191 F C 1.855 177.633 175.800 -0.038 0.000 1.090 191 F CA 0.947 58.967 58.000 0.033 0.000 1.307 191 F CB -0.306 38.701 39.000 0.012 0.000 1.019 191 F HN 0.140 nan 8.300 nan 0.000 0.489 192 L N -0.114 121.010 121.223 -0.164 0.000 2.056 192 L HA -0.234 4.106 4.340 -0.001 0.000 0.207 192 L C 2.481 178.824 176.870 -0.879 0.000 1.078 192 L CA 1.372 55.822 54.840 -0.650 0.000 0.749 192 L CB -0.920 40.766 42.059 -0.621 0.000 0.901 192 L HN 0.195 nan 8.230 nan 0.000 0.433 193 N N 0.150 118.609 118.700 -0.403 0.000 2.104 193 N HA -0.257 4.482 4.740 -0.001 0.000 0.190 193 N C 1.970 177.469 175.510 -0.019 0.000 1.024 193 N CA 1.608 54.574 53.050 -0.139 0.000 0.853 193 N CB -0.067 38.427 38.487 0.012 0.000 1.008 193 N HN 0.224 nan 8.380 nan 0.000 0.424 194 F N 1.830 121.742 119.950 -0.064 0.000 2.102 194 F HA -0.174 4.353 4.527 -0.000 0.000 0.298 194 F C 2.260 177.873 175.800 -0.313 0.000 1.105 194 F CA 0.908 58.778 58.000 -0.216 0.000 1.239 194 F CB -0.648 38.371 39.000 0.031 0.000 0.991 194 F HN 0.021 nan 8.300 nan 0.000 0.474 195 L N 0.092 121.040 121.223 -0.460 0.000 2.042 195 L HA -0.191 4.149 4.340 -0.001 0.000 0.210 195 L C 2.175 178.830 176.870 -0.360 0.000 1.076 195 L CA 1.958 56.479 54.840 -0.531 0.000 0.749 195 L CB -1.259 40.374 42.059 -0.710 0.000 0.893 195 L HN 0.258 nan 8.230 nan 0.000 0.432 196 F N -0.454 119.327 119.950 -0.283 0.000 2.171 196 F HA -0.183 4.344 4.527 -0.000 0.000 0.300 196 F C 2.340 177.997 175.800 -0.239 0.000 1.090 196 F CA 0.401 58.274 58.000 -0.212 0.000 1.293 196 F CB -0.344 38.580 39.000 -0.126 0.000 1.013 196 F HN 0.042 nan 8.300 nan 0.000 0.486 197 K N 0.542 120.860 120.400 -0.137 0.000 2.057 197 K HA -0.116 4.204 4.320 -0.001 0.000 0.207 197 K C 2.090 178.409 176.600 -0.468 0.000 1.049 197 K CA 1.007 57.169 56.287 -0.208 0.000 0.931 197 K CB -0.880 31.464 32.500 -0.260 0.000 0.714 197 K HN 0.177 nan 8.250 nan 0.000 0.440 198 V N 1.327 120.731 119.914 -0.852 0.000 2.295 198 V HA -0.224 3.895 4.120 -0.001 0.000 0.246 198 V C 2.528 178.321 176.094 -0.502 0.000 1.049 198 V CA 1.594 63.205 62.300 -1.147 0.000 1.024 198 V CB -0.461 30.813 31.823 -0.915 0.000 0.648 198 V HN 0.292 nan 8.190 nan 0.000 0.447 199 R N -0.098 120.233 120.500 -0.283 0.000 2.083 199 R HA -0.208 4.132 4.340 -0.001 0.000 0.237 199 R C 2.329 178.571 176.300 -0.097 0.000 1.137 199 R CA 1.971 57.989 56.100 -0.136 0.000 0.951 199 R CB -0.329 29.936 30.300 -0.057 0.000 0.851 199 R HN 0.603 nan 8.270 nan 0.000 0.434 200 E N -0.022 120.129 120.200 -0.081 0.000 2.265 200 E HA -0.144 4.206 4.350 -0.001 0.000 0.196 200 E C 1.803 178.405 176.600 0.003 0.000 0.996 200 E CA 1.373 57.758 56.400 -0.025 0.000 0.832 200 E CB 0.053 29.757 29.700 0.008 0.000 0.756 200 E HN 0.355 nan 8.360 nan 0.000 0.491 201 S N -0.975 114.719 115.700 -0.010 0.000 2.522 201 S HA 0.064 4.533 4.470 -0.001 0.000 0.227 201 S C 1.719 176.336 174.600 0.029 0.000 0.986 201 S CA 0.525 58.764 58.200 0.066 0.000 0.929 201 S CB 0.285 63.609 63.200 0.206 0.000 0.769 201 S HN 0.369 nan 8.310 nan 0.000 0.529 202 G N 0.549 109.348 108.800 -0.001 0.000 2.179 202 G HA2 -0.313 3.647 3.960 -0.001 0.000 0.260 202 G HA3 -0.313 3.647 3.960 -0.001 0.000 0.260 202 G C 0.980 175.873 174.900 -0.011 0.000 0.977 202 G CA 0.489 45.605 45.100 0.027 0.000 0.641 202 G HN 0.599 nan 8.290 nan 0.000 0.533 203 S N -0.219 115.437 115.700 -0.074 0.000 2.447 203 S HA 0.104 4.573 4.470 -0.001 0.000 0.233 203 S C 2.012 176.582 174.600 -0.049 0.000 1.006 203 S CA 1.187 59.332 58.200 -0.091 0.000 0.957 203 S CB -0.109 63.070 63.200 -0.034 0.000 0.773 203 S HN 0.511 nan 8.310 nan 0.000 0.507 204 L N 1.013 122.205 121.223 -0.051 0.000 2.592 204 L HA 0.193 4.533 4.340 -0.001 0.000 0.227 204 L C 0.328 177.155 176.870 -0.071 0.000 1.127 204 L CA -0.068 54.731 54.840 -0.069 0.000 0.884 204 L CB -0.045 41.972 42.059 -0.070 0.000 1.065 204 L HN 0.088 nan 8.230 nan 0.000 0.457 205 S N 0.449 116.147 115.700 -0.003 0.000 2.646 205 S HA 0.243 4.712 4.470 -0.001 0.000 0.276 205 S C -1.390 173.208 174.600 -0.003 0.000 1.222 205 S CA -1.002 57.200 58.200 0.003 0.000 1.014 205 S CB 1.236 64.465 63.200 0.047 0.000 0.991 205 S HN -0.013 nan 8.310 nan 0.000 0.533 206 P HA -0.112 nan 4.420 nan 0.000 0.226 206 P C 1.029 178.275 177.300 -0.089 0.000 1.153 206 P CA 0.763 63.823 63.100 -0.066 0.000 0.777 206 P CB 0.037 31.697 31.700 -0.068 0.000 0.794 207 E N -0.093 120.030 120.200 -0.128 0.000 2.478 207 E HA -0.128 4.221 4.350 -0.001 0.000 0.198 207 E C -0.225 176.113 176.600 -0.437 0.000 1.046 207 E CA 0.481 56.727 56.400 -0.257 0.000 0.870 207 E CB -0.670 28.860 29.700 -0.284 0.000 0.818 207 E HN 0.400 nan 8.360 nan 0.000 0.527 208 H N -0.473 118.562 119.070 -0.058 0.000 2.710 208 H HA 0.535 5.091 4.556 -0.001 0.000 0.361 208 H C 0.495 175.778 175.328 -0.075 0.000 1.175 208 H CA -0.255 55.755 56.048 -0.063 0.000 1.206 208 H CB 1.645 31.378 29.762 -0.049 0.000 1.750 208 H HN 0.144 nan 8.280 nan 0.000 0.553 209 G N 0.944 109.775 108.800 0.051 0.000 2.732 209 G HA2 0.119 4.079 3.960 -0.001 0.000 0.244 209 G HA3 0.119 4.079 3.960 -0.001 0.000 0.244 209 G C -2.282 172.607 174.900 -0.018 0.000 1.226 209 G CA -0.895 44.197 45.100 -0.013 0.000 0.860 209 G HN 0.399 nan 8.290 nan 0.000 0.583 210 P HA 0.103 nan 4.420 nan 0.000 0.268 210 P C 0.369 177.644 177.300 -0.043 0.000 1.204 210 P CA -0.379 62.679 63.100 -0.071 0.000 0.768 210 P CB 0.947 32.602 31.700 -0.075 0.000 0.842 211 V N 4.701 124.600 119.914 -0.025 0.000 2.788 211 V HA -0.033 4.087 4.120 -0.001 0.000 0.307 211 V C -0.038 176.073 176.094 0.028 0.000 1.069 211 V CA 0.249 62.560 62.300 0.019 0.000 1.173 211 V CB 0.624 32.493 31.823 0.077 0.000 0.925 211 V HN 0.191 nan 8.190 nan 0.000 0.492 212 V N 7.484 127.396 119.914 -0.004 0.000 2.383 212 V HA 0.384 4.504 4.120 -0.001 0.000 0.275 212 V C -0.076 176.036 176.094 0.030 0.000 1.036 212 V CA -0.335 61.951 62.300 -0.023 0.000 0.889 212 V CB 1.389 33.117 31.823 -0.159 0.000 0.985 212 V HN 0.659 nan 8.190 nan 0.000 0.459 213 V N 5.776 125.712 119.914 0.038 0.000 2.495 213 V HA 0.675 4.795 4.120 -0.001 0.000 0.298 213 V C -0.322 175.806 176.094 0.056 0.000 1.031 213 V CA -0.540 61.743 62.300 -0.029 0.000 0.871 213 V CB 1.532 33.324 31.823 -0.051 0.000 0.988 213 V HN 1.176 nan 8.190 nan 0.000 0.432 217 A N 0.676 123.617 122.820 0.202 0.000 2.115 217 A HA 0.616 4.936 4.320 -0.001 0.000 0.211 217 A C 1.605 179.241 177.584 0.087 0.000 1.169 217 A CA 1.203 53.361 52.037 0.203 0.000 0.787 217 A CB -0.555 18.442 19.000 -0.005 0.000 0.858 217 A HN 1.749 nan 8.150 nan 0.000 0.474 218 G N 0.172 108.999 108.800 0.045 0.000 2.225 218 G HA2 -0.265 3.695 3.960 -0.001 0.000 0.264 218 G HA3 -0.265 3.695 3.960 -0.001 0.000 0.264 218 G C 0.612 175.509 174.900 -0.005 0.000 1.060 218 G CA 0.812 45.927 45.100 0.024 0.000 0.833 218 G HN 1.383 nan 8.290 nan 0.000 0.498 219 I N -5.068 115.485 120.570 -0.029 0.000 4.770 219 I HA 0.446 4.616 4.170 -0.001 0.000 0.327 219 I C 1.687 177.784 176.117 -0.033 0.000 1.271 219 I CA 0.817 62.104 61.300 -0.022 0.000 1.320 219 I CB -0.148 37.843 38.000 -0.016 0.000 1.319 219 I HN 0.083 nan 8.210 nan 0.000 0.462 220 G N 1.888 110.636 108.800 -0.087 0.000 2.655 220 G HA2 0.055 4.015 3.960 -0.001 0.000 0.217 220 G HA3 0.055 4.015 3.960 -0.001 0.000 0.217 220 G C 1.555 176.352 174.900 -0.171 0.000 1.279 220 G CA 0.306 45.336 45.100 -0.115 0.000 0.870 220 G HN 0.161 nan 8.290 nan 0.000 0.560 221 R N 0.533 120.813 120.500 -0.367 0.000 2.105 221 R HA -0.022 4.318 4.340 -0.001 0.000 0.239 221 R C 2.938 179.143 176.300 -0.159 0.000 1.135 221 R CA 1.466 57.240 56.100 -0.542 0.000 0.967 221 R CB -0.363 29.372 30.300 -0.942 0.000 0.861 221 R HN 0.283 nan 8.270 nan 0.000 0.442 222 S N 0.043 115.677 115.700 -0.111 0.000 2.382 222 S HA -0.093 4.377 4.470 -0.001 0.000 0.228 222 S C 2.035 176.668 174.600 0.054 0.000 1.027 222 S CA 1.278 59.471 58.200 -0.011 0.000 0.991 222 S CB -0.360 62.819 63.200 -0.036 0.000 0.823 222 S HN 0.630 nan 8.310 nan 0.000 0.469 223 G N 1.308 110.121 108.800 0.021 0.000 2.418 223 G HA2 -0.190 3.769 3.960 -0.001 0.000 0.217 223 G HA3 -0.190 3.769 3.960 -0.001 0.000 0.217 223 G C 1.460 176.407 174.900 0.078 0.000 1.158 223 G CA 1.483 46.604 45.100 0.035 0.000 0.771 223 G HN 0.476 nan 8.290 nan 0.000 0.545 224 T N 0.696 115.325 114.554 0.126 0.000 2.684 224 T HA -0.154 4.195 4.350 -0.001 0.000 0.267 224 T C 1.917 176.827 174.700 0.349 0.000 1.036 224 T CA 1.254 63.484 62.100 0.216 0.000 1.148 224 T CB -0.332 68.668 68.868 0.220 0.000 0.863 224 T HN 0.269 nan 8.240 nan 0.000 0.436 225 F N 1.233 121.369 119.950 0.309 0.000 2.069 225 F HA -0.207 4.320 4.527 -0.000 0.000 0.298 225 F C 2.477 178.258 175.800 -0.032 0.000 1.113 225 F CA 1.241 59.377 58.000 0.227 0.000 1.214 225 F CB -0.523 38.557 39.000 0.134 0.000 0.978 225 F HN 0.175 nan 8.300 nan 0.000 0.474 226 C N -0.045 119.219 119.300 -0.059 0.000 2.466 226 C HA -0.084 4.376 4.460 -0.001 0.000 0.278 226 C C 2.584 177.381 174.990 -0.321 0.000 1.288 226 C CA 0.604 59.301 59.018 -0.535 0.000 1.722 226 C CB -1.370 25.876 27.740 -0.823 0.000 2.017 226 C HN 0.644 nan 8.230 nan 0.000 0.488 227 L N 2.186 123.329 121.223 -0.132 0.000 2.012 227 L HA -0.076 4.263 4.340 -0.001 0.000 0.210 227 L C 2.567 179.404 176.870 -0.056 0.000 1.073 227 L CA 2.475 57.283 54.840 -0.053 0.000 0.748 227 L CB -0.989 41.078 42.059 0.014 0.000 0.891 227 L HN 0.272 nan 8.230 nan 0.000 0.431 228 A N -0.865 121.922 122.820 -0.055 0.000 1.873 228 A HA -0.258 4.062 4.320 -0.001 0.000 0.215 228 A C 2.085 179.602 177.584 -0.113 0.000 1.186 228 A CA 1.755 53.750 52.037 -0.071 0.000 0.616 228 A CB -1.052 17.930 19.000 -0.030 0.000 0.823 228 A HN 0.592 nan 8.150 nan 0.000 0.442 229 D N -0.994 119.285 120.400 -0.201 0.000 2.092 229 D HA -0.132 4.508 4.640 -0.001 0.000 0.193 229 D C 1.947 178.232 176.300 -0.026 0.000 0.994 229 D CA 2.163 56.062 54.000 -0.168 0.000 0.828 229 D CB -0.292 40.354 40.800 -0.256 0.000 0.963 229 D HN 0.319 nan 8.370 nan 0.000 0.450 230 T N -0.907 113.662 114.554 0.024 0.000 2.708 230 T HA -0.172 4.177 4.350 -0.001 0.000 0.266 230 T C 2.210 176.923 174.700 0.021 0.000 1.037 230 T CA 1.348 63.488 62.100 0.067 0.000 1.146 230 T CB -0.703 68.225 68.868 0.101 0.000 0.865 230 T HN 0.303 nan 8.240 nan 0.000 0.435 231 C N 0.852 120.148 119.300 -0.005 0.000 2.413 231 C HA 0.004 4.463 4.460 -0.001 0.000 0.276 231 C C 2.699 177.682 174.990 -0.011 0.000 1.248 231 C CA 0.516 59.525 59.018 -0.016 0.000 1.742 231 C CB -1.371 26.342 27.740 -0.044 0.000 2.017 231 C HN 0.517 nan 8.230 nan 0.000 0.481 232 L N -0.389 120.829 121.223 -0.009 0.000 2.056 232 L HA -0.125 4.215 4.340 -0.001 0.000 0.207 232 L C 2.512 179.387 176.870 0.007 0.000 1.078 232 L CA 0.846 55.691 54.840 0.009 0.000 0.749 232 L CB -0.633 41.449 42.059 0.039 0.000 0.901 232 L HN 0.271 nan 8.230 nan 0.000 0.433 233 L N -0.169 121.057 121.223 0.004 0.000 2.042 233 L HA -0.221 4.119 4.340 -0.001 0.000 0.210 233 L C 2.320 179.188 176.870 -0.003 0.000 1.076 233 L CA 1.780 56.618 54.840 -0.002 0.000 0.749 233 L CB -0.463 41.596 42.059 -0.000 0.000 0.893 233 L HN 0.126 nan 8.230 nan 0.000 0.432 234 L N -1.784 119.441 121.223 0.003 0.000 2.131 234 L HA -0.232 4.107 4.340 -0.001 0.000 0.210 234 L C 2.469 179.339 176.870 0.000 0.000 1.092 234 L CA 1.283 56.125 54.840 0.004 0.000 0.759 234 L CB -0.405 41.659 42.059 0.010 0.000 0.903 234 L HN 0.320 nan 8.230 nan 0.000 0.435 235 M N -0.868 118.732 119.600 -0.001 0.000 2.296 235 M HA -0.179 4.301 4.480 -0.001 0.000 0.265 235 M C 1.507 177.804 176.300 -0.005 0.000 1.064 235 M CA 1.267 56.566 55.300 -0.002 0.000 1.109 235 M CB -0.276 32.324 32.600 -0.001 0.000 1.396 235 M HN 0.122 nan 8.290 nan 0.000 0.430 236 D N 0.256 120.651 120.400 -0.009 0.000 2.194 236 D HA -0.083 4.557 4.640 -0.001 0.000 0.204 236 D C 1.890 178.181 176.300 -0.015 0.000 0.964 236 D CA 1.043 55.034 54.000 -0.016 0.000 0.846 236 D CB 0.071 40.858 40.800 -0.022 0.000 0.962 236 D HN 0.247 nan 8.370 nan 0.000 0.490 237 K N -0.179 120.214 120.400 -0.012 0.000 2.211 237 K HA 0.077 4.397 4.320 -0.001 0.000 0.201 237 K C 0.560 177.155 176.600 -0.007 0.000 1.052 237 K CA 0.105 56.386 56.287 -0.011 0.000 0.973 237 K CB 0.518 33.012 32.500 -0.010 0.000 0.766 237 K HN -0.057 nan 8.250 nan 0.000 0.466 238 R N 0.985 121.482 120.500 -0.004 0.000 2.490 238 R HA 0.104 4.444 4.340 -0.001 0.000 0.278 238 R C 1.053 177.351 176.300 -0.002 0.000 1.069 238 R CA -0.104 55.995 56.100 -0.001 0.000 1.080 238 R CB 0.928 31.230 30.300 0.002 0.000 1.030 238 R HN 0.015 nan 8.270 nan 0.000 0.491 239 K N 0.598 120.998 120.400 -0.001 0.000 2.063 239 K HA -0.169 4.150 4.320 -0.001 0.000 0.208 239 K C 0.323 176.923 176.600 -0.000 0.000 1.048 239 K CA 1.332 57.618 56.287 -0.002 0.000 0.928 239 K CB 0.034 32.534 32.500 -0.001 0.000 0.713 239 K HN 0.425 nan 8.250 nan 0.000 0.442 240 D N -0.138 120.263 120.400 0.002 0.000 2.477 240 D HA 0.138 4.778 4.640 -0.001 0.000 0.239 240 D C -2.134 174.169 176.300 0.005 0.000 1.102 240 D CA -2.588 51.415 54.000 0.004 0.000 0.901 240 D CB 1.369 42.173 40.800 0.007 0.000 1.026 240 D HN -0.184 nan 8.370 nan 0.000 0.515 241 P HA -0.156 nan 4.420 nan 0.000 0.217 241 P C 1.253 178.558 177.300 0.007 0.000 1.148 241 P CA 1.000 64.103 63.100 0.004 0.000 0.828 241 P CB 0.104 31.805 31.700 0.002 0.000 0.783 242 S N -0.930 114.777 115.700 0.011 0.000 2.555 242 S HA -0.070 4.400 4.470 -0.001 0.000 0.230 242 S C 1.817 176.427 174.600 0.018 0.000 0.978 242 S CA 0.966 59.176 58.200 0.017 0.000 0.934 242 S CB -1.375 61.837 63.200 0.020 0.000 0.766 242 S HN 0.258 nan 8.310 nan 0.000 0.533 243 S N 0.550 116.258 115.700 0.014 0.000 2.522 243 S HA 0.148 4.618 4.470 -0.001 0.000 0.227 243 S C 0.519 175.128 174.600 0.015 0.000 0.986 243 S CA -0.174 58.036 58.200 0.016 0.000 0.929 243 S CB -0.598 62.611 63.200 0.014 0.000 0.769 243 S HN 0.305 nan 8.310 nan 0.000 0.529 244 V N 3.459 123.378 119.914 0.010 0.000 2.415 244 V HA 0.241 4.361 4.120 -0.001 0.000 0.267 244 V C -0.041 176.052 176.094 -0.003 0.000 1.042 244 V CA -0.270 62.032 62.300 0.004 0.000 1.000 244 V CB 0.469 32.290 31.823 -0.004 0.000 1.015 244 V HN 0.366 nan 8.190 nan 0.000 0.478 245 D N 4.445 124.847 120.400 0.004 0.000 2.329 245 D HA 0.321 4.961 4.640 -0.001 0.000 0.232 245 D C 0.902 177.191 176.300 -0.017 0.000 1.088 245 D CA -0.412 53.590 54.000 0.004 0.000 0.835 245 D CB 1.553 42.372 40.800 0.031 0.000 1.078 245 D HN 0.372 nan 8.370 nan 0.000 0.495 246 I N 3.592 124.108 120.570 -0.090 0.000 2.286 246 I HA -0.254 3.916 4.170 -0.001 0.000 0.248 246 I C 2.276 178.388 176.117 -0.009 0.000 1.115 246 I CA 1.001 62.228 61.300 -0.122 0.000 1.392 246 I CB -0.133 37.643 38.000 -0.373 0.000 1.065 246 I HN 0.296 nan 8.210 nan 0.000 0.418 247 K N 1.036 121.464 120.400 0.046 0.000 2.097 247 K HA -0.152 4.168 4.320 -0.001 0.000 0.206 247 K C 2.119 178.775 176.600 0.094 0.000 1.049 247 K CA 1.284 57.642 56.287 0.119 0.000 0.933 247 K CB -0.190 32.405 32.500 0.158 0.000 0.717 247 K HN 0.332 nan 8.250 nan 0.000 0.442 248 K N 0.609 121.051 120.400 0.071 0.000 2.062 248 K HA -0.056 4.263 4.320 -0.001 0.000 0.205 248 K C 2.128 178.775 176.600 0.078 0.000 1.051 248 K CA 0.965 57.293 56.287 0.069 0.000 0.941 248 K CB -0.036 32.498 32.500 0.055 0.000 0.719 248 K HN -0.074 nan 8.250 nan 0.000 0.440 249 V N 1.878 121.832 119.914 0.066 0.000 2.295 249 V HA -0.241 3.879 4.120 -0.001 0.000 0.246 249 V C 2.215 178.369 176.094 0.100 0.000 1.049 249 V CA 1.404 63.749 62.300 0.076 0.000 1.024 249 V CB -0.446 31.405 31.823 0.046 0.000 0.648 249 V HN 0.252 nan 8.190 nan 0.000 0.447 250 L N -0.291 120.989 121.223 0.095 0.000 2.042 250 L HA -0.148 4.192 4.340 -0.001 0.000 0.210 250 L C 2.163 179.117 176.870 0.139 0.000 1.076 250 L CA 1.865 56.776 54.840 0.119 0.000 0.749 250 L CB -0.603 41.537 42.059 0.134 0.000 0.893 250 L HN 0.211 nan 8.230 nan 0.000 0.432 251 L N -0.792 120.506 121.223 0.124 0.000 2.141 251 L HA -0.159 4.181 4.340 -0.001 0.000 0.209 251 L C 2.512 179.468 176.870 0.143 0.000 1.094 251 L CA 1.182 56.093 54.840 0.117 0.000 0.763 251 L CB -0.382 41.728 42.059 0.086 0.000 0.908 251 L HN 0.346 nan 8.230 nan 0.000 0.437 252 E N 0.411 120.707 120.200 0.161 0.000 2.072 252 E HA -0.205 4.144 4.350 -0.001 0.000 0.191 252 E C 2.239 179.053 176.600 0.358 0.000 0.985 252 E CA 1.399 57.931 56.400 0.220 0.000 0.801 252 E CB -0.089 29.735 29.700 0.205 0.000 0.750 252 E HN 0.302 nan 8.360 nan 0.000 0.452 253 M N -0.280 119.507 119.600 0.312 0.000 2.159 253 M HA -0.090 4.389 4.480 -0.001 0.000 0.263 253 M C 2.271 178.811 176.300 0.400 0.000 1.063 253 M CA 1.357 56.877 55.300 0.367 0.000 1.110 253 M CB -0.158 32.559 32.600 0.196 0.000 1.374 253 M HN 0.020 nan 8.290 nan 0.000 0.411 254 R N 0.280 120.954 120.500 0.290 0.000 2.285 254 R HA -0.082 4.258 4.340 -0.001 0.000 0.213 254 R C 1.789 178.319 176.300 0.383 0.000 1.068 254 R CA 0.784 57.060 56.100 0.293 0.000 1.004 254 R CB -0.075 30.349 30.300 0.207 0.000 0.873 254 R HN 0.397 nan 8.270 nan 0.000 0.467 255 K N -0.634 119.931 120.400 0.276 0.000 2.283 255 K HA -0.106 4.213 4.320 -0.001 0.000 0.202 255 K C 0.966 177.644 176.600 0.130 0.000 1.048 255 K CA 1.131 57.508 56.287 0.149 0.000 0.948 255 K CB 0.115 32.473 32.500 -0.238 0.000 0.742 255 K HN 0.156 nan 8.250 nan 0.000 0.458 256 F N -0.294 119.932 119.950 0.462 0.000 2.694 256 F HA 0.225 4.752 4.527 -0.001 0.000 0.292 256 F C 0.726 176.679 175.800 0.255 0.000 1.121 256 F CA -0.337 57.869 58.000 0.344 0.000 1.352 256 F CB 0.635 39.752 39.000 0.194 0.000 1.107 256 F HN -0.223 nan 8.300 nan 0.000 0.597 257 R N 1.119 121.829 120.500 0.350 0.000 2.561 257 R HA 0.405 4.744 4.340 -0.001 0.000 0.266 257 R C -0.841 175.429 176.300 -0.050 0.000 1.091 257 R CA -0.727 55.330 56.100 -0.072 0.000 0.927 257 R CB 1.441 31.733 30.300 -0.014 0.000 1.240 257 R HN 0.107 nan 8.270 nan 0.000 0.449 258 M N 2.005 121.395 119.600 -0.350 0.000 2.245 258 M HA 0.388 4.868 4.480 -0.001 0.000 0.330 258 M C 0.919 177.220 176.300 0.001 0.000 1.098 258 M CA 1.281 56.543 55.300 -0.064 0.000 1.172 258 M CB 0.721 33.249 32.600 -0.119 0.000 1.467 258 M HN 0.824 nan 8.290 nan 0.000 0.454 259 G N 1.780 110.619 108.800 0.065 0.000 2.162 259 G HA2 -0.217 3.743 3.960 -0.001 0.000 0.260 259 G HA3 -0.217 3.743 3.960 -0.001 0.000 0.260 259 G C -0.064 174.890 174.900 0.089 0.000 0.976 259 G CA 0.142 45.282 45.100 0.067 0.000 0.655 259 G HN 0.772 nan 8.290 nan 0.000 0.533 260 L N 1.323 122.603 121.223 0.096 0.000 2.513 260 L HA 0.333 4.673 4.340 -0.001 0.000 0.272 260 L C 0.987 177.943 176.870 0.144 0.000 1.187 260 L CA -0.269 54.628 54.840 0.095 0.000 0.895 260 L CB 0.134 42.252 42.059 0.099 0.000 1.147 260 L HN 0.277 nan 8.230 nan 0.000 0.483 261 I N 3.075 123.716 120.570 0.118 0.000 7.932 261 I HA -0.246 3.923 4.170 -0.001 0.000 0.126 261 I C 0.803 177.042 176.117 0.202 0.000 1.847 261 I CA 0.492 61.878 61.300 0.143 0.000 2.038 261 I CB -0.905 37.223 38.000 0.214 0.000 3.738 261 I HN 0.916 nan 8.210 nan 0.000 0.169 262 Q N 2.281 122.118 119.800 0.062 0.000 2.391 262 Q HA 0.096 4.435 4.340 -0.001 0.000 0.211 262 Q C 0.887 176.869 176.000 -0.030 0.000 0.908 262 Q CA 1.389 57.237 55.803 0.076 0.000 0.920 262 Q CB 0.831 29.559 28.738 -0.016 0.000 1.056 262 Q HN 0.882 nan 8.270 nan 0.000 0.523 263 T N -5.115 109.238 114.554 -0.335 0.000 2.896 263 T HA 0.596 4.945 4.350 -0.001 0.000 0.297 263 T C 0.616 174.751 174.700 -0.942 0.000 1.108 263 T CA -0.304 61.459 62.100 -0.561 0.000 1.004 263 T CB 1.610 70.345 68.868 -0.222 0.000 1.159 263 T HN -0.057 nan 8.240 nan 0.000 0.499 264 A N 0.612 122.959 122.820 -0.788 0.000 2.024 264 A HA -0.033 4.287 4.320 -0.001 0.000 0.220 264 A C 1.756 179.164 177.584 -0.295 0.000 1.164 264 A CA 2.081 53.878 52.037 -0.400 0.000 0.643 264 A CB -1.214 17.772 19.000 -0.024 0.000 0.806 264 A HN 0.958 nan 8.150 nan 0.000 0.451 265 D N -1.152 119.092 120.400 -0.260 0.000 2.149 265 D HA -0.091 4.549 4.640 -0.001 0.000 0.201 265 D C 2.246 178.451 176.300 -0.159 0.000 0.972 265 D CA 1.056 54.919 54.000 -0.229 0.000 0.835 265 D CB -0.032 40.678 40.800 -0.150 0.000 0.966 265 D HN 0.562 nan 8.370 nan 0.000 0.476 266 Q N -0.359 119.367 119.800 -0.123 0.000 2.119 266 Q HA -0.116 4.223 4.340 -0.001 0.000 0.201 266 Q C 1.998 178.030 176.000 0.052 0.000 0.972 266 Q CA 0.528 56.338 55.803 0.013 0.000 0.847 266 Q CB -0.001 28.739 28.738 0.003 0.000 0.903 266 Q HN 0.263 nan 8.270 nan 0.000 0.433 267 L N 0.981 122.182 121.223 -0.036 0.000 1.994 267 L HA -0.220 4.120 4.340 -0.001 0.000 0.208 267 L C 2.401 179.299 176.870 0.047 0.000 1.071 267 L CA 1.868 56.777 54.840 0.115 0.000 0.745 267 L CB -0.417 41.776 42.059 0.223 0.000 0.892 267 L HN 0.050 nan 8.230 nan 0.000 0.431 268 R N -1.422 118.828 120.500 -0.417 0.000 2.083 268 R HA -0.264 4.076 4.340 -0.001 0.000 0.237 268 R C 2.414 178.611 176.300 -0.172 0.000 1.137 268 R CA 2.143 57.723 56.100 -0.866 0.000 0.951 268 R CB -0.689 28.816 30.300 -1.325 0.000 0.851 268 R HN 0.446 nan 8.270 nan 0.000 0.434 269 F N 0.997 120.821 119.950 -0.209 0.000 2.171 269 F HA -0.188 4.339 4.527 -0.000 0.000 0.300 269 F C 2.159 177.930 175.800 -0.049 0.000 1.090 269 F CA 1.871 59.788 58.000 -0.139 0.000 1.293 269 F CB -0.101 38.785 39.000 -0.189 0.000 1.013 269 F HN 0.020 nan 8.300 nan 0.000 0.486 270 S N -0.382 115.327 115.700 0.014 0.000 2.368 270 S HA -0.219 4.250 4.470 -0.001 0.000 0.225 270 S C 1.681 176.266 174.600 -0.026 0.000 1.030 270 S CA 1.442 59.632 58.200 -0.016 0.000 0.999 270 S CB -0.785 62.481 63.200 0.111 0.000 0.844 270 S HN 0.455 nan 8.310 nan 0.000 0.459 271 Y N 1.261 121.540 120.300 -0.035 0.000 2.081 271 Y HA -0.149 4.400 4.550 -0.001 0.000 0.280 271 Y C 2.313 178.090 175.900 -0.205 0.000 1.163 271 Y CA 0.970 59.076 58.100 0.010 0.000 1.135 271 Y CB -0.731 37.911 38.460 0.304 0.000 0.970 271 Y HN 0.140 nan 8.280 nan 0.000 0.498 272 L N -0.249 120.886 121.223 -0.146 0.000 2.012 272 L HA -0.245 4.095 4.340 -0.001 0.000 0.210 272 L C 2.463 179.118 176.870 -0.358 0.000 1.073 272 L CA 2.088 56.705 54.840 -0.372 0.000 0.748 272 L CB -1.336 40.514 42.059 -0.348 0.000 0.891 272 L HN 0.217 nan 8.230 nan 0.000 0.431 273 A N -1.619 120.922 122.820 -0.466 0.000 1.902 273 A HA -0.153 4.167 4.320 -0.001 0.000 0.217 273 A C 2.295 179.758 177.584 -0.202 0.000 1.181 273 A CA 1.974 53.779 52.037 -0.386 0.000 0.623 273 A CB -0.943 17.795 19.000 -0.437 0.000 0.818 273 A HN 0.275 nan 8.150 nan 0.000 0.443 274 V N 0.001 119.817 119.914 -0.163 0.000 2.307 274 V HA -0.235 3.885 4.120 -0.001 0.000 0.245 274 V C 2.412 178.460 176.094 -0.077 0.000 1.045 274 V CA 1.907 64.147 62.300 -0.100 0.000 1.024 274 V CB -0.666 31.092 31.823 -0.108 0.000 0.651 274 V HN 0.560 nan 8.190 nan 0.000 0.449 275 I N -0.289 120.219 120.570 -0.104 0.000 2.163 275 I HA -0.202 3.968 4.170 -0.001 0.000 0.243 275 I C 2.675 178.754 176.117 -0.064 0.000 1.085 275 I CA 1.399 62.645 61.300 -0.089 0.000 1.347 275 I CB -0.354 37.548 38.000 -0.163 0.000 1.044 275 I HN 0.267 nan 8.210 nan 0.000 0.408 276 E N 0.766 120.911 120.200 -0.092 0.000 2.106 276 E HA -0.131 4.219 4.350 -0.001 0.000 0.192 276 E C 2.239 178.863 176.600 0.040 0.000 0.984 276 E CA 1.259 57.635 56.400 -0.040 0.000 0.806 276 E CB -0.580 29.069 29.700 -0.085 0.000 0.750 276 E HN 0.543 nan 8.360 nan 0.000 0.458 277 G N 0.867 109.683 108.800 0.027 0.000 2.408 277 G HA2 -0.191 3.768 3.960 -0.001 0.000 0.217 277 G HA3 -0.191 3.768 3.960 -0.001 0.000 0.217 277 G C 1.713 176.718 174.900 0.174 0.000 1.150 277 G CA 1.082 46.269 45.100 0.145 0.000 0.776 277 G HN 0.391 nan 8.290 nan 0.000 0.542 278 A N 0.602 123.472 122.820 0.084 0.000 1.930 278 A HA 0.059 4.378 4.320 -0.001 0.000 0.217 278 A C 2.271 179.896 177.584 0.069 0.000 1.175 278 A CA 2.073 54.147 52.037 0.062 0.000 0.627 278 A CB -0.302 18.713 19.000 0.025 0.000 0.815 278 A HN 0.328 nan 8.150 nan 0.000 0.443 279 K N -1.267 119.180 120.400 0.078 0.000 2.026 279 K HA -0.076 4.244 4.320 -0.001 0.000 0.208 279 K C 1.552 178.217 176.600 0.108 0.000 1.048 279 K CA 1.598 57.931 56.287 0.076 0.000 0.929 279 K CB -0.403 32.141 32.500 0.073 0.000 0.713 279 K HN 0.449 nan 8.250 nan 0.000 0.439 280 F N -0.237 119.730 119.950 0.029 0.000 2.365 280 F HA 0.017 4.544 4.527 -0.000 0.000 0.300 280 F C 0.822 176.617 175.800 -0.008 0.000 1.090 280 F CA 0.849 58.869 58.000 0.034 0.000 1.408 280 F CB 0.380 39.441 39.000 0.102 0.000 1.060 280 F HN -0.082 nan 8.300 nan 0.000 0.534 281 I N 0.628 121.248 120.570 0.084 0.000 2.979 281 I HA 0.459 4.629 4.170 -0.001 0.000 0.337 281 I C -0.188 175.908 176.117 -0.035 0.000 1.453 281 I CA 0.449 61.740 61.300 -0.015 0.000 0.891 281 I CB 0.423 38.426 38.000 0.006 0.000 1.887 281 I HN -0.001 nan 8.210 nan 0.000 0.546 282 M N 0.000 119.573 119.600 -0.045 0.000 2.572 282 M HA 0.000 4.480 4.480 -0.001 0.000 0.227 282 M CA 0.000 nan 55.300 nan 0.000 0.988 282 M CB 0.000 nan 32.600 nan 0.000 1.302 282 M HN 0.000 nan 8.290 nan 0.000 0.411