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 1ibl_1_C DATA FIRST_RESID 2 DATA SEQUENCE GNKIHPIGFR LGITRDWESR WYAGKKQYRH LLLEDQRIRG LLEKELYSAG DATA SEQUENCE LARVDIERAA DNVAVTVHVA KPGVVIGRGG ERIRVLREEL AKLTGKNVAL DATA SEQUENCE NVQEVQNPNL SAPLVAQRVA EQIERRFAVR RAIKQAVQRV MESGAKGAKV DATA SEQUENCE IVSGRIGGAE QARTEWAAQG RVPLHTLRAN IDYGFALART TYGVLGVKAY DATA SEQUENCE IFLGEV 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 2 G C 0.000 174.894 174.900 -0.010 0.000 0.946 2 G CA 0.000 45.102 45.100 0.003 0.000 0.502 3 N N 0.029 118.721 118.700 -0.014 0.000 3.664 3 N HA 0.508 5.248 4.740 -0.000 0.000 0.334 3 N C -0.571 174.909 175.510 -0.051 0.000 1.536 3 N CA -0.533 52.496 53.050 -0.035 0.000 0.649 3 N CB 0.193 38.660 38.487 -0.033 0.000 3.017 3 N HN 0.168 nan 8.380 nan 0.000 0.574 4 K N 0.032 120.382 120.400 -0.084 0.000 6.703 4 K HA -0.119 4.201 4.320 -0.000 0.000 0.800 4 K C -0.986 175.521 176.600 -0.156 0.000 2.378 4 K CA 0.189 56.402 56.287 -0.123 0.000 1.724 4 K CB -1.218 31.247 32.500 -0.059 0.000 2.267 4 K HN 0.546 nan 8.250 nan 0.000 0.261 5 I N 0.591 121.008 120.570 -0.255 0.000 2.529 5 I HA 0.133 4.303 4.170 -0.000 0.000 0.284 5 I C 1.026 177.056 176.117 -0.146 0.000 1.082 5 I CA -0.182 60.988 61.300 -0.217 0.000 1.406 5 I CB 0.455 38.257 38.000 -0.331 0.000 1.405 5 I HN 0.469 nan 8.210 nan 0.000 0.548 6 H N 7.872 126.798 119.070 -0.240 0.000 3.237 6 H HA 0.024 4.580 4.556 -0.000 0.000 0.270 6 H C -1.370 173.794 175.328 -0.275 0.000 0.900 6 H CA -1.125 54.700 56.048 -0.371 0.000 1.415 6 H CB 0.774 30.334 29.762 -0.337 0.000 1.484 6 H HN 0.538 nan 8.280 nan 0.000 0.540 7 P HA -0.231 nan 4.420 nan 0.000 0.223 7 P C 0.959 178.335 177.300 0.127 0.000 1.140 7 P CA 1.247 64.415 63.100 0.113 0.000 0.783 7 P CB 0.275 32.011 31.700 0.060 0.000 0.759 8 I N -0.279 120.346 120.570 0.092 0.000 2.405 8 I HA 0.002 4.172 4.170 -0.000 0.000 0.236 8 I C 2.792 178.731 176.117 -0.298 0.000 1.071 8 I CA 1.220 62.424 61.300 -0.159 0.000 1.398 8 I CB -1.356 36.478 38.000 -0.277 0.000 1.162 8 I HN -0.075 nan 8.210 nan 0.000 0.432 9 G N 0.799 109.306 108.800 -0.488 0.000 2.517 9 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.222 9 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.222 9 G C 1.564 176.366 174.900 -0.163 0.000 1.109 9 G CA 0.689 45.578 45.100 -0.351 0.000 0.746 9 G HN 0.312 nan 8.290 nan 0.000 0.576 10 F N 0.862 120.677 119.950 -0.224 0.000 2.456 10 F HA 0.221 4.748 4.527 -0.000 0.000 0.298 10 F C 2.392 178.106 175.800 -0.144 0.000 1.104 10 F CA 0.555 58.462 58.000 -0.154 0.000 1.435 10 F CB 0.217 39.148 39.000 -0.116 0.000 1.078 10 F HN 0.047 nan 8.300 nan 0.000 0.546 11 R N -0.798 119.543 120.500 -0.266 0.000 2.437 11 R HA 0.229 4.569 4.340 -0.000 0.000 0.257 11 R C 1.931 178.037 176.300 -0.323 0.000 0.927 11 R CA -0.025 55.880 56.100 -0.326 0.000 1.078 11 R CB -0.036 30.159 30.300 -0.175 0.000 1.161 11 R HN 0.262 nan 8.270 nan 0.000 0.529 12 L N 0.232 121.203 121.223 -0.420 0.000 2.171 12 L HA -0.273 4.067 4.340 -0.000 0.000 0.216 12 L C 2.348 178.907 176.870 -0.519 0.000 1.084 12 L CA 1.760 56.193 54.840 -0.679 0.000 0.771 12 L CB -0.717 40.724 42.059 -1.029 0.000 0.890 12 L HN 0.418 nan 8.230 nan 0.000 0.437 13 G N -0.374 108.247 108.800 -0.298 0.000 2.459 13 G HA2 -0.153 3.807 3.960 -0.000 0.000 0.217 13 G HA3 -0.153 3.807 3.960 -0.000 0.000 0.217 13 G C 1.014 175.874 174.900 -0.066 0.000 1.183 13 G CA 0.919 45.955 45.100 -0.107 0.000 0.776 13 G HN 0.158 nan 8.290 nan 0.000 0.552 14 I N -1.359 119.139 120.570 -0.120 0.000 4.092 14 I HA 0.196 4.366 4.170 -0.000 0.000 0.245 14 I C 1.552 177.619 176.117 -0.084 0.000 1.044 14 I CA 0.567 61.825 61.300 -0.069 0.000 1.433 14 I CB -0.372 37.592 38.000 -0.060 0.000 1.312 14 I HN 0.221 nan 8.210 nan 0.000 0.417 15 T N 0.795 115.320 114.554 -0.048 0.000 2.654 15 T HA -0.231 4.119 4.350 -0.000 0.000 0.397 15 T C 0.218 174.891 174.700 -0.045 0.000 0.774 15 T CA 1.021 63.105 62.100 -0.027 0.000 3.569 15 T CB -0.948 67.919 68.868 -0.001 0.000 0.967 15 T HN 0.765 nan 8.240 nan 0.000 0.323 16 R N -0.791 119.668 120.500 -0.068 0.000 4.162 16 R HA 0.387 4.727 4.340 -0.000 0.000 0.260 16 R C -2.694 173.527 176.300 -0.133 0.000 0.964 16 R CA -0.185 55.857 56.100 -0.098 0.000 1.072 16 R CB 0.555 30.770 30.300 -0.142 0.000 1.259 16 R HN 0.378 nan 8.270 nan 0.000 0.593 17 D N 2.356 122.701 120.400 -0.090 0.000 2.645 17 D HA 0.317 4.957 4.640 -0.000 0.000 0.228 17 D C -0.324 175.989 176.300 0.022 0.000 1.148 17 D CA -0.367 53.640 54.000 0.012 0.000 0.860 17 D CB 1.208 42.093 40.800 0.141 0.000 1.548 17 D HN 0.307 nan 8.370 nan 0.000 0.460 18 W N 1.201 122.471 121.300 -0.051 0.000 2.317 18 W HA -0.012 4.648 4.660 -0.000 0.000 0.350 18 W C 0.769 177.266 176.519 -0.036 0.000 1.258 18 W CA 0.220 57.527 57.345 -0.062 0.000 1.336 18 W CB 0.361 29.761 29.460 -0.100 0.000 1.201 18 W HN 0.454 nan 8.180 nan 0.000 0.599 19 E N 0.399 120.717 120.200 0.198 0.000 2.609 19 E HA 0.146 4.496 4.350 -0.000 0.000 0.208 19 E C -0.678 176.018 176.600 0.159 0.000 1.013 19 E CA 0.032 56.517 56.400 0.141 0.000 1.093 19 E CB 0.411 30.168 29.700 0.095 0.000 1.129 19 E HN 0.147 nan 8.360 nan 0.000 0.450 20 S N 0.970 116.752 115.700 0.136 0.000 2.705 20 S HA 0.062 4.532 4.470 -0.000 0.000 0.163 20 S C -0.694 173.724 174.600 -0.303 0.000 0.785 20 S CA -0.778 57.453 58.200 0.051 0.000 0.990 20 S CB 0.123 63.350 63.200 0.046 0.000 1.526 20 S HN 0.256 nan 8.310 nan 0.000 0.434 21 R N 2.397 122.834 120.500 -0.106 0.000 3.070 21 R HA 0.411 4.751 4.340 -0.000 0.000 0.252 21 R C -0.637 175.616 176.300 -0.079 0.000 1.370 21 R CA -0.631 55.350 56.100 -0.200 0.000 1.482 21 R CB -0.072 30.202 30.300 -0.044 0.000 1.220 21 R HN 0.558 nan 8.270 nan 0.000 0.622 22 W N 1.768 123.002 121.300 -0.110 0.000 3.042 22 W HA 0.268 4.928 4.660 -0.000 0.000 0.337 22 W C -1.583 174.872 176.519 -0.106 0.000 1.086 22 W CA -1.980 55.316 57.345 -0.081 0.000 1.236 22 W CB -0.065 29.347 29.460 -0.080 0.000 1.381 22 W HN 0.207 nan 8.180 nan 0.000 0.472 23 Y N 3.437 123.792 120.300 0.092 0.000 2.346 23 Y HA 0.503 5.053 4.550 -0.000 0.000 0.330 23 Y C -0.121 175.880 175.900 0.170 0.000 1.178 23 Y CA 0.805 58.930 58.100 0.040 0.000 1.331 23 Y CB 0.961 39.425 38.460 0.007 0.000 1.253 23 Y HN 0.651 nan 8.280 nan 0.000 0.529 24 A N 3.251 125.769 122.820 -0.503 0.000 2.765 24 A HA 0.907 5.227 4.320 -0.000 0.000 0.305 24 A C -0.805 176.542 177.584 -0.396 0.000 1.229 24 A CA -0.384 51.558 52.037 -0.157 0.000 0.653 24 A CB 0.883 19.940 19.000 0.094 0.000 1.375 24 A HN 1.175 nan 8.150 nan 0.000 0.540 25 G N -1.188 107.608 108.800 -0.006 0.000 2.690 25 G HA2 0.501 4.461 3.960 -0.000 0.000 0.291 25 G HA3 0.501 4.461 3.960 -0.000 0.000 0.291 25 G C 0.199 175.163 174.900 0.107 0.000 1.403 25 G CA 0.087 45.206 45.100 0.032 0.000 0.864 25 G HN 0.841 nan 8.290 nan 0.000 0.480 26 K N 0.277 120.714 120.400 0.062 0.000 2.248 26 K HA -0.282 4.038 4.320 -0.000 0.000 0.208 26 K C 1.541 178.184 176.600 0.072 0.000 1.044 26 K CA 1.786 58.099 56.287 0.043 0.000 0.933 26 K CB -0.287 32.228 32.500 0.024 0.000 0.723 26 K HN 0.566 nan 8.250 nan 0.000 0.475 27 K N 0.395 120.858 120.400 0.104 0.000 2.211 27 K HA 0.020 4.340 4.320 -0.000 0.000 0.201 27 K C 2.335 179.081 176.600 0.244 0.000 1.052 27 K CA 0.816 57.185 56.287 0.137 0.000 0.973 27 K CB 0.155 32.720 32.500 0.109 0.000 0.766 27 K HN 0.323 nan 8.250 nan 0.000 0.466 28 Q N -0.717 119.227 119.800 0.241 0.000 2.462 28 Q HA 0.043 4.383 4.340 -0.000 0.000 0.224 28 Q C 1.540 177.718 176.000 0.297 0.000 0.911 28 Q CA 0.106 56.114 55.803 0.342 0.000 0.925 28 Q CB -0.217 28.624 28.738 0.171 0.000 1.063 28 Q HN 0.211 nan 8.270 nan 0.000 0.572 29 Y N 3.170 123.540 120.300 0.116 0.000 2.100 29 Y HA -0.397 4.153 4.550 -0.000 0.000 0.267 29 Y C 2.238 178.194 175.900 0.093 0.000 1.250 29 Y CA 2.325 60.512 58.100 0.144 0.000 1.105 29 Y CB 0.035 38.514 38.460 0.031 0.000 0.924 29 Y HN 0.093 nan 8.280 nan 0.000 0.508 30 R N -0.824 119.797 120.500 0.201 0.000 2.369 30 R HA -0.092 4.248 4.340 -0.000 0.000 0.200 30 R C 0.885 177.076 176.300 -0.182 0.000 1.046 30 R CA 1.389 57.482 56.100 -0.012 0.000 1.057 30 R CB -0.456 29.731 30.300 -0.188 0.000 0.888 30 R HN 0.504 nan 8.270 nan 0.000 0.474 31 H N -0.234 118.911 119.070 0.126 0.000 2.338 31 H HA 0.115 4.671 4.556 -0.000 0.000 0.291 31 H C 1.649 176.964 175.328 -0.021 0.000 0.989 31 H CA 0.278 56.350 56.048 0.040 0.000 1.281 31 H CB -0.025 29.740 29.762 0.004 0.000 1.484 31 H HN 0.072 nan 8.280 nan 0.000 0.576 32 L N 1.519 122.755 121.223 0.021 0.000 2.261 32 L HA -0.108 4.232 4.340 -0.000 0.000 0.216 32 L C 2.479 179.232 176.870 -0.196 0.000 1.114 32 L CA 0.910 55.522 54.840 -0.379 0.000 0.777 32 L CB -0.873 40.638 42.059 -0.914 0.000 0.910 32 L HN 0.167 nan 8.230 nan 0.000 0.440 33 L N -1.139 120.243 121.223 0.264 0.000 1.982 33 L HA -0.162 4.178 4.340 -0.000 0.000 0.206 33 L C 2.467 179.474 176.870 0.229 0.000 1.078 33 L CA 1.133 56.234 54.840 0.436 0.000 0.749 33 L CB -0.314 42.001 42.059 0.427 0.000 0.894 33 L HN 0.189 nan 8.230 nan 0.000 0.436 34 L N 0.109 121.426 121.223 0.157 0.000 2.010 34 L HA -0.364 3.976 4.340 -0.000 0.000 0.219 34 L C 2.512 179.430 176.870 0.080 0.000 1.077 34 L CA 2.321 57.224 54.840 0.105 0.000 0.773 34 L CB -0.477 41.632 42.059 0.084 0.000 0.892 34 L HN 0.535 nan 8.230 nan 0.000 0.436 35 E N -0.171 120.058 120.200 0.047 0.000 2.048 35 E HA -0.332 4.018 4.350 -0.000 0.000 0.202 35 E C 1.714 178.327 176.600 0.022 0.000 1.021 35 E CA 2.165 58.567 56.400 0.004 0.000 0.825 35 E CB -0.126 29.532 29.700 -0.071 0.000 0.756 35 E HN 0.608 nan 8.360 nan 0.000 0.454 36 D N 0.054 120.483 120.400 0.048 0.000 2.160 36 D HA -0.234 4.406 4.640 -0.000 0.000 0.189 36 D C 2.025 178.383 176.300 0.095 0.000 1.003 36 D CA 1.553 55.615 54.000 0.103 0.000 0.846 36 D CB -0.554 40.389 40.800 0.237 0.000 0.949 36 D HN 0.154 nan 8.370 nan 0.000 0.446 37 Q N 0.173 120.036 119.800 0.104 0.000 1.998 37 Q HA -0.139 4.201 4.340 -0.000 0.000 0.209 37 Q C 2.164 178.200 176.000 0.061 0.000 1.002 37 Q CA 1.456 57.310 55.803 0.084 0.000 0.858 37 Q CB -0.256 28.531 28.738 0.081 0.000 0.932 37 Q HN 0.167 nan 8.270 nan 0.000 0.416 38 R N 0.051 120.581 120.500 0.050 0.000 2.140 38 R HA -0.187 4.153 4.340 -0.000 0.000 0.250 38 R C 2.295 178.614 176.300 0.033 0.000 1.150 38 R CA 1.469 57.590 56.100 0.036 0.000 0.966 38 R CB -1.119 29.197 30.300 0.027 0.000 0.869 38 R HN 0.401 nan 8.270 nan 0.000 0.445 39 I N 0.949 121.539 120.570 0.034 0.000 2.055 39 I HA -0.301 3.869 4.170 -0.000 0.000 0.228 39 I C 2.448 178.591 176.117 0.044 0.000 1.050 39 I CA 1.530 62.850 61.300 0.033 0.000 1.326 39 I CB -0.451 37.567 38.000 0.030 0.000 1.077 39 I HN 0.181 nan 8.210 nan 0.000 0.392 40 R N 1.507 122.043 120.500 0.059 0.000 2.371 40 R HA -0.099 4.241 4.340 -0.000 0.000 0.226 40 R C 1.910 178.244 176.300 0.056 0.000 1.132 40 R CA 1.238 57.377 56.100 0.065 0.000 1.027 40 R CB -1.111 29.239 30.300 0.082 0.000 0.848 40 R HN 0.487 nan 8.270 nan 0.000 0.479 41 G N 1.120 109.949 108.800 0.049 0.000 2.430 41 G HA2 -0.042 3.918 3.960 -0.000 0.000 0.216 41 G HA3 -0.042 3.918 3.960 -0.000 0.000 0.216 41 G C 1.409 176.328 174.900 0.032 0.000 1.146 41 G CA 0.165 45.289 45.100 0.040 0.000 0.793 41 G HN 0.198 nan 8.290 nan 0.000 0.537 42 L N -0.258 120.984 121.223 0.032 0.000 2.221 42 L HA 0.256 4.596 4.340 -0.000 0.000 0.202 42 L C 2.504 179.395 176.870 0.034 0.000 1.074 42 L CA 0.116 54.973 54.840 0.028 0.000 0.795 42 L CB -0.363 41.710 42.059 0.023 0.000 0.960 42 L HN 0.077 nan 8.230 nan 0.000 0.458 43 L N 0.043 121.290 121.223 0.040 0.000 2.651 43 L HA -0.188 4.152 4.340 -0.000 0.000 0.236 43 L C 2.062 178.966 176.870 0.058 0.000 1.173 43 L CA 0.951 55.819 54.840 0.047 0.000 0.843 43 L CB -0.203 41.887 42.059 0.051 0.000 0.964 43 L HN 0.363 nan 8.230 nan 0.000 0.454 44 E N -0.756 119.475 120.200 0.052 0.000 2.152 44 E HA -0.016 4.334 4.350 -0.000 0.000 0.195 44 E C 1.441 178.068 176.600 0.045 0.000 0.934 44 E CA -0.109 56.322 56.400 0.053 0.000 0.869 44 E CB 0.374 30.095 29.700 0.035 0.000 0.842 44 E HN 0.072 nan 8.360 nan 0.000 0.472 45 K N 1.155 121.571 120.400 0.025 0.000 2.643 45 K HA -0.042 4.278 4.320 -0.000 0.000 0.193 45 K C 0.652 177.276 176.600 0.041 0.000 1.027 45 K CA 0.763 57.060 56.287 0.016 0.000 1.033 45 K CB 0.214 32.718 32.500 0.008 0.000 0.827 45 K HN 0.174 nan 8.250 nan 0.000 0.500 46 E N -0.582 119.655 120.200 0.061 0.000 3.161 46 E HA 0.098 4.448 4.350 -0.000 0.000 0.197 46 E C 1.127 177.780 176.600 0.088 0.000 1.204 46 E CA -0.098 56.340 56.400 0.064 0.000 1.180 46 E CB -0.373 29.353 29.700 0.044 0.000 2.346 46 E HN -0.038 nan 8.360 nan 0.000 0.537 47 L N 2.764 124.034 121.223 0.078 0.000 2.879 47 L HA -0.095 4.245 4.340 -0.000 0.000 0.254 47 L C 1.836 178.774 176.870 0.113 0.000 1.157 47 L CA 0.629 55.513 54.840 0.073 0.000 0.886 47 L CB -1.549 40.545 42.059 0.058 0.000 1.076 47 L HN 0.236 nan 8.230 nan 0.000 0.446 48 Y N 1.543 121.843 120.300 0.000 0.000 2.081 48 Y HA -0.378 4.172 4.550 -0.000 0.000 0.280 48 Y C 2.671 178.564 175.900 -0.012 0.000 1.163 48 Y CA 1.510 59.606 58.100 -0.007 0.000 1.135 48 Y CB -0.688 37.765 38.460 -0.012 0.000 0.970 48 Y HN 0.430 nan 8.280 nan 0.000 0.498 49 S N 0.028 115.604 115.700 -0.207 0.000 2.465 49 S HA -0.090 4.380 4.470 -0.000 0.000 0.241 49 S C 1.975 176.467 174.600 -0.180 0.000 1.000 49 S CA 0.780 58.801 58.200 -0.300 0.000 0.964 49 S CB -0.924 62.183 63.200 -0.155 0.000 0.763 49 S HN 0.540 nan 8.310 nan 0.000 0.512 50 A N 1.053 123.819 122.820 -0.090 0.000 2.251 50 A HA 0.565 4.885 4.320 -0.000 0.000 0.209 50 A C 1.413 178.971 177.584 -0.044 0.000 1.187 50 A CA 0.253 52.259 52.037 -0.051 0.000 0.823 50 A CB -1.033 17.959 19.000 -0.013 0.000 0.846 50 A HN 1.519 nan 8.150 nan 0.000 0.486 51 G N 0.692 109.453 108.800 -0.066 0.000 2.473 51 G HA2 -0.140 3.820 3.960 -0.000 0.000 0.289 51 G HA3 -0.140 3.820 3.960 -0.000 0.000 0.289 51 G C -0.081 174.833 174.900 0.024 0.000 1.084 51 G CA 0.082 45.161 45.100 -0.034 0.000 1.215 51 G HN 1.435 nan 8.290 nan 0.000 0.527 52 L N -0.517 120.743 121.223 0.062 0.000 2.315 52 L HA 0.760 5.100 4.340 -0.000 0.000 0.283 52 L C 0.957 177.870 176.870 0.071 0.000 1.089 52 L CA -0.283 54.606 54.840 0.082 0.000 0.833 52 L CB 0.788 42.906 42.059 0.097 0.000 1.170 52 L HN 0.397 nan 8.230 nan 0.000 0.442 53 A N 5.566 128.427 122.820 0.067 0.000 2.353 53 A HA 0.233 4.553 4.320 -0.000 0.000 0.218 53 A C 1.134 178.729 177.584 0.018 0.000 1.760 53 A CA 0.049 52.100 52.037 0.023 0.000 0.638 53 A CB -0.041 18.951 19.000 -0.013 0.000 1.280 53 A HN 0.839 nan 8.150 nan 0.000 0.511 54 R N -1.183 119.297 120.500 -0.033 0.000 2.607 54 R HA 0.561 4.901 4.340 -0.000 0.000 0.261 54 R C -1.701 174.665 176.300 0.110 0.000 1.051 54 R CA -0.218 55.869 56.100 -0.022 0.000 1.110 54 R CB 1.258 31.457 30.300 -0.167 0.000 1.158 54 R HN 0.242 nan 8.270 nan 0.000 0.543 55 V N 2.996 122.989 119.914 0.130 0.000 2.666 55 V HA 0.108 4.228 4.120 -0.000 0.000 0.261 55 V C -1.382 174.809 176.094 0.161 0.000 0.892 55 V CA -0.728 61.671 62.300 0.164 0.000 0.937 55 V CB 0.814 32.708 31.823 0.119 0.000 1.063 55 V HN 0.833 nan 8.190 nan 0.000 0.494 56 D N 2.540 123.058 120.400 0.198 0.000 2.390 56 D HA 0.363 5.003 4.640 -0.000 0.000 0.236 56 D C -0.105 176.294 176.300 0.165 0.000 1.189 56 D CA 0.638 54.744 54.000 0.177 0.000 0.887 56 D CB 0.940 41.855 40.800 0.191 0.000 1.198 56 D HN 0.318 nan 8.370 nan 0.000 0.444 57 I N 0.712 121.398 120.570 0.193 0.000 2.586 57 I HA 0.166 4.336 4.170 -0.000 0.000 0.288 57 I C -0.728 175.571 176.117 0.302 0.000 1.147 57 I CA -0.587 60.839 61.300 0.210 0.000 1.047 57 I CB 1.672 39.814 38.000 0.237 0.000 1.244 57 I HN 0.246 nan 8.210 nan 0.000 0.429 58 E N 6.037 126.360 120.200 0.204 0.000 2.222 58 E HA 0.666 5.016 4.350 -0.000 0.000 0.267 58 E C -1.050 175.613 176.600 0.104 0.000 0.884 58 E CA -0.941 55.592 56.400 0.222 0.000 0.764 58 E CB 2.853 32.634 29.700 0.135 0.000 1.169 58 E HN 0.431 nan 8.360 nan 0.000 0.413 59 R N 0.807 121.371 120.500 0.106 0.000 2.854 59 R HA 0.789 5.129 4.340 -0.000 0.000 0.271 59 R C -1.070 175.240 176.300 0.017 0.000 0.994 59 R CA -0.866 55.199 56.100 -0.059 0.000 0.945 59 R CB 2.046 32.131 30.300 -0.359 0.000 1.194 59 R HN 0.528 nan 8.270 nan 0.000 0.476 60 A N 1.302 124.107 122.820 -0.025 0.000 3.426 60 A HA 0.535 4.855 4.320 -0.000 0.000 0.222 60 A C -0.716 176.856 177.584 -0.021 0.000 1.090 60 A CA 0.180 52.217 52.037 0.000 0.000 1.026 60 A CB 0.371 19.377 19.000 0.010 0.000 1.342 60 A HN 1.182 nan 8.150 nan 0.000 0.695 61 A N 1.152 123.948 122.820 -0.040 0.000 1.736 61 A HA 0.163 4.483 4.320 -0.000 0.000 0.241 61 A C 0.721 178.273 177.584 -0.054 0.000 1.265 61 A CA 0.696 52.707 52.037 -0.043 0.000 0.638 61 A CB -1.762 17.225 19.000 -0.022 0.000 1.317 61 A HN 1.744 nan 8.150 nan 0.000 0.231 62 D N -1.074 119.281 120.400 -0.075 0.000 2.921 62 D HA -0.207 4.433 4.640 -0.000 0.000 0.202 62 D C 0.215 176.475 176.300 -0.067 0.000 1.082 62 D CA 2.056 56.013 54.000 -0.071 0.000 1.014 62 D CB -0.975 39.795 40.800 -0.051 0.000 1.120 62 D HN 0.857 nan 8.370 nan 0.000 0.416 63 N N -0.014 118.647 118.700 -0.065 0.000 2.456 63 N HA 0.554 5.294 4.740 -0.000 0.000 0.296 63 N C -0.011 175.457 175.510 -0.069 0.000 1.102 63 N CA -0.157 52.861 53.050 -0.053 0.000 0.924 63 N CB 2.416 40.883 38.487 -0.032 0.000 1.186 63 N HN -0.096 nan 8.380 nan 0.000 0.492 64 V N -0.442 119.442 119.914 -0.051 0.000 3.226 64 V HA 0.589 4.709 4.120 -0.000 0.000 0.304 64 V C 0.421 176.508 176.094 -0.013 0.000 1.336 64 V CA -0.686 61.585 62.300 -0.049 0.000 1.066 64 V CB 1.671 33.452 31.823 -0.071 0.000 1.087 64 V HN 0.730 nan 8.190 nan 0.000 0.451 65 A N -0.281 122.545 122.820 0.010 0.000 1.999 65 A HA 0.424 4.744 4.320 -0.000 0.000 0.200 65 A C 0.979 178.577 177.584 0.022 0.000 1.363 65 A CA 0.879 52.929 52.037 0.022 0.000 0.844 65 A CB 0.164 19.192 19.000 0.047 0.000 0.954 65 A HN 1.606 nan 8.150 nan 0.000 0.481 66 V N 1.795 121.731 119.914 0.036 0.000 4.614 66 V HA -0.235 3.885 4.120 -0.000 0.000 0.246 66 V C 0.667 176.781 176.094 0.033 0.000 0.564 66 V CA 1.367 63.690 62.300 0.039 0.000 0.790 66 V CB -3.061 28.774 31.823 0.019 0.000 0.747 66 V HN 0.564 nan 8.190 nan 0.000 1.119 67 T N 0.240 114.816 114.554 0.037 0.000 4.612 67 T HA 0.182 4.532 4.350 -0.000 0.000 0.226 67 T C 0.609 175.298 174.700 -0.019 0.000 0.789 67 T CA 0.096 62.192 62.100 -0.007 0.000 0.896 67 T CB -0.280 68.584 68.868 -0.007 0.000 1.419 67 T HN 0.388 nan 8.240 nan 0.000 0.898 68 V N 3.429 123.350 119.914 0.012 0.000 2.681 68 V HA -0.076 4.044 4.120 -0.000 0.000 0.306 68 V C 0.955 177.043 176.094 -0.009 0.000 1.077 68 V CA 0.402 62.731 62.300 0.047 0.000 1.224 68 V CB -0.174 31.674 31.823 0.041 0.000 0.879 68 V HN 0.660 nan 8.190 nan 0.000 0.494 69 H N 3.639 122.727 119.070 0.030 0.000 2.483 69 H HA 0.731 5.287 4.556 -0.000 0.000 0.338 69 H C -0.203 175.136 175.328 0.018 0.000 1.152 69 H CA -0.328 55.733 56.048 0.023 0.000 1.264 69 H CB 2.008 31.785 29.762 0.026 0.000 1.510 69 H HN 0.569 nan 8.280 nan 0.000 0.530 70 V N -1.807 118.180 119.914 0.121 0.000 3.258 70 V HA 0.519 4.639 4.120 -0.000 0.000 0.299 70 V C 0.344 176.462 176.094 0.041 0.000 1.376 70 V CA -0.521 61.817 62.300 0.064 0.000 1.063 70 V CB 1.219 33.059 31.823 0.029 0.000 1.103 70 V HN 0.793 nan 8.190 nan 0.000 0.451 71 A N 0.010 122.838 122.820 0.014 0.000 1.924 71 A HA 0.343 4.663 4.320 -0.000 0.000 0.211 71 A C 1.152 178.729 177.584 -0.011 0.000 1.198 71 A CA 0.729 52.764 52.037 -0.002 0.000 0.657 71 A CB -0.106 18.881 19.000 -0.022 0.000 0.852 71 A HN 0.825 nan 8.150 nan 0.000 0.454 72 K N 0.472 120.861 120.400 -0.019 0.000 2.724 72 K HA 0.231 4.551 4.320 -0.000 0.000 0.198 72 K C -2.241 174.349 176.600 -0.017 0.000 1.099 72 K CA -1.759 54.515 56.287 -0.023 0.000 1.025 72 K CB 1.452 33.930 32.500 -0.037 0.000 1.509 72 K HN 0.204 nan 8.250 nan 0.000 0.564 73 P HA -0.255 nan 4.420 nan 0.000 0.217 73 P C 1.386 178.679 177.300 -0.013 0.000 1.151 73 P CA 1.516 64.609 63.100 -0.011 0.000 0.849 73 P CB 0.210 31.902 31.700 -0.013 0.000 0.787 74 G N -0.035 108.757 108.800 -0.013 0.000 2.532 74 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.222 74 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.222 74 G C 1.577 176.469 174.900 -0.013 0.000 1.102 74 G CA 0.898 45.990 45.100 -0.013 0.000 0.742 74 G HN 0.282 nan 8.290 nan 0.000 0.577 75 V N 0.104 120.009 119.914 -0.015 0.000 2.649 75 V HA -0.050 4.070 4.120 -0.000 0.000 0.248 75 V C 2.816 178.905 176.094 -0.009 0.000 1.054 75 V CA 0.873 63.164 62.300 -0.015 0.000 1.073 75 V CB 0.102 31.911 31.823 -0.023 0.000 0.699 75 V HN 0.221 nan 8.190 nan 0.000 0.463 76 V N 0.093 120.003 119.914 -0.007 0.000 2.626 76 V HA -0.173 3.947 4.120 -0.000 0.000 0.252 76 V C 2.296 178.387 176.094 -0.005 0.000 1.067 76 V CA 1.413 63.712 62.300 -0.003 0.000 1.081 76 V CB -0.466 31.355 31.823 -0.004 0.000 0.686 76 V HN 0.370 nan 8.190 nan 0.000 0.468 77 I N -0.295 120.271 120.570 -0.008 0.000 2.188 77 I HA 0.236 4.406 4.170 -0.000 0.000 0.237 77 I C 1.442 177.556 176.117 -0.006 0.000 1.073 77 I CA 1.956 63.251 61.300 -0.008 0.000 1.359 77 I CB -1.460 36.534 38.000 -0.009 0.000 1.083 77 I HN 0.483 nan 8.210 nan 0.000 0.412 78 G N 1.390 110.186 108.800 -0.007 0.000 2.526 78 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.250 78 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.250 78 G C -0.103 174.793 174.900 -0.006 0.000 1.289 78 G CA -0.315 44.782 45.100 -0.006 0.000 0.947 78 G HN 0.538 nan 8.290 nan 0.000 0.517 79 R N 0.229 120.726 120.500 -0.005 0.000 2.272 79 R HA 0.525 4.865 4.340 -0.000 0.000 0.334 79 R C 0.813 177.110 176.300 -0.005 0.000 1.117 79 R CA 0.273 56.370 56.100 -0.005 0.000 0.966 79 R CB 0.299 30.596 30.300 -0.004 0.000 1.049 79 R HN 2.542 nan 8.270 nan 0.000 0.477 80 G N 2.000 110.797 108.800 -0.005 0.000 2.417 80 G HA2 -0.075 3.885 3.960 -0.000 0.000 0.291 80 G HA3 -0.075 3.885 3.960 -0.000 0.000 0.291 80 G C 0.815 175.712 174.900 -0.006 0.000 1.094 80 G CA 0.088 45.184 45.100 -0.005 0.000 1.146 80 G HN 1.369 nan 8.290 nan 0.000 0.519 81 G N -0.413 108.383 108.800 -0.006 0.000 2.233 81 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.270 81 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.270 81 G C 1.050 175.946 174.900 -0.006 0.000 1.011 81 G CA 1.472 46.568 45.100 -0.007 0.000 0.762 81 G HN 1.474 nan 8.290 nan 0.000 0.511 82 E N 0.598 120.794 120.200 -0.005 0.000 1.964 82 E HA -0.043 4.307 4.350 -0.000 0.000 0.203 82 E C 2.400 178.998 176.600 -0.003 0.000 0.952 82 E CA 1.583 57.981 56.400 -0.004 0.000 0.892 82 E CB -0.654 29.044 29.700 -0.004 0.000 0.831 82 E HN 0.432 nan 8.360 nan 0.000 0.548 83 R N 0.128 120.627 120.500 -0.003 0.000 2.189 83 R HA -0.190 4.150 4.340 -0.000 0.000 0.252 83 R C 2.167 178.466 176.300 -0.001 0.000 1.134 83 R CA 1.947 58.046 56.100 -0.001 0.000 0.954 83 R CB -0.976 29.324 30.300 -0.001 0.000 0.890 83 R HN 0.550 nan 8.270 nan 0.000 0.443 84 I N 0.832 121.400 120.570 -0.003 0.000 3.264 84 I HA -0.147 4.023 4.170 -0.000 0.000 0.310 84 I C 0.902 177.016 176.117 -0.005 0.000 1.072 84 I CA 0.492 61.790 61.300 -0.004 0.000 1.422 84 I CB -0.190 37.805 38.000 -0.007 0.000 1.068 84 I HN 0.252 nan 8.210 nan 0.000 0.635 85 R N -0.446 120.052 120.500 -0.003 0.000 3.578 85 R HA 0.066 4.406 4.340 -0.000 0.000 0.131 85 R C 1.323 177.621 176.300 -0.003 0.000 0.722 85 R CA 1.002 57.100 56.100 -0.004 0.000 1.328 85 R CB -0.463 29.834 30.300 -0.004 0.000 1.650 85 R HN 0.079 nan 8.270 nan 0.000 0.485 86 V N 2.654 122.567 119.914 -0.001 0.000 2.282 86 V HA -0.232 3.888 4.120 -0.000 0.000 0.249 86 V C 2.299 178.393 176.094 0.001 0.000 1.057 86 V CA 2.307 64.606 62.300 -0.000 0.000 1.032 86 V CB -0.686 31.138 31.823 0.001 0.000 0.645 86 V HN 0.226 nan 8.190 nan 0.000 0.447 87 L N -0.624 120.600 121.223 0.002 0.000 2.007 87 L HA -0.123 4.217 4.340 -0.000 0.000 0.205 87 L C 2.724 179.594 176.870 0.001 0.000 1.073 87 L CA 1.759 56.601 54.840 0.004 0.000 0.744 87 L CB -0.710 41.353 42.059 0.007 0.000 0.898 87 L HN 0.156 nan 8.230 nan 0.000 0.435 88 R N -0.004 120.495 120.500 -0.001 0.000 2.204 88 R HA -0.266 4.074 4.340 -0.000 0.000 0.253 88 R C 2.166 178.463 176.300 -0.006 0.000 1.172 88 R CA 2.067 58.164 56.100 -0.004 0.000 0.994 88 R CB -0.052 30.244 30.300 -0.006 0.000 0.874 88 R HN 0.469 nan 8.270 nan 0.000 0.462 89 E N -0.594 119.603 120.200 -0.005 0.000 2.132 89 E HA -0.102 4.248 4.350 -0.000 0.000 0.193 89 E C 1.486 178.083 176.600 -0.005 0.000 0.951 89 E CA 0.065 56.462 56.400 -0.006 0.000 0.843 89 E CB 0.036 29.732 29.700 -0.005 0.000 0.807 89 E HN 0.208 nan 8.360 nan 0.000 0.467 90 E N 1.063 121.261 120.200 -0.002 0.000 2.463 90 E HA -0.163 4.187 4.350 -0.000 0.000 0.201 90 E C 1.892 178.492 176.600 -0.000 0.000 1.045 90 E CA 0.363 56.763 56.400 -0.000 0.000 0.872 90 E CB 0.092 29.794 29.700 0.002 0.000 0.797 90 E HN 0.394 nan 8.360 nan 0.000 0.538 91 L N -0.809 120.413 121.223 -0.002 0.000 2.316 91 L HA 0.201 4.541 4.340 -0.000 0.000 0.207 91 L C 2.145 179.010 176.870 -0.009 0.000 1.070 91 L CA 1.015 55.854 54.840 -0.002 0.000 0.820 91 L CB -0.164 41.894 42.059 -0.001 0.000 0.992 91 L HN 0.014 nan 8.230 nan 0.000 0.466 92 A N -0.327 122.486 122.820 -0.011 0.000 2.239 92 A HA -0.068 4.253 4.320 -0.000 0.000 0.209 92 A C 2.048 179.622 177.584 -0.015 0.000 1.171 92 A CA 0.692 52.720 52.037 -0.016 0.000 0.768 92 A CB -0.347 18.643 19.000 -0.017 0.000 0.790 92 A HN 0.273 nan 8.150 nan 0.000 0.478 93 K N -0.440 119.953 120.400 -0.011 0.000 2.116 93 K HA 0.046 4.365 4.320 -0.000 0.000 0.203 93 K C 1.809 178.403 176.600 -0.010 0.000 1.052 93 K CA 0.851 57.132 56.287 -0.009 0.000 0.952 93 K CB -0.454 32.043 32.500 -0.005 0.000 0.729 93 K HN 0.627 nan 8.250 nan 0.000 0.446 94 L N 0.502 121.720 121.223 -0.009 0.000 1.971 94 L HA -0.042 4.298 4.340 -0.000 0.000 0.208 94 L C 1.112 177.973 176.870 -0.016 0.000 1.083 94 L CA 1.410 56.245 54.840 -0.008 0.000 0.753 94 L CB -0.497 41.559 42.059 -0.003 0.000 0.893 94 L HN 0.021 nan 8.230 nan 0.000 0.436 95 T N 0.730 115.271 114.554 -0.023 0.000 2.987 95 T HA 0.241 4.591 4.350 -0.000 0.000 0.288 95 T C 0.663 175.340 174.700 -0.038 0.000 0.981 95 T CA -0.215 61.863 62.100 -0.037 0.000 1.031 95 T CB -0.396 68.442 68.868 -0.049 0.000 0.976 95 T HN 0.495 nan 8.240 nan 0.000 0.612 96 G N 4.025 112.803 108.800 -0.036 0.000 2.909 96 G HA2 0.205 4.165 3.960 -0.000 0.000 0.269 96 G HA3 0.205 4.165 3.960 -0.000 0.000 0.269 96 G C 0.574 175.449 174.900 -0.042 0.000 0.726 96 G CA -0.417 44.662 45.100 -0.034 0.000 2.082 96 G HN 0.851 nan 8.290 nan 0.000 0.588 97 K N 0.457 120.831 120.400 -0.044 0.000 2.618 97 K HA 0.061 4.381 4.320 -0.000 0.000 0.205 97 K C 0.485 177.059 176.600 -0.042 0.000 1.445 97 K CA -0.735 55.522 56.287 -0.049 0.000 1.034 97 K CB 0.380 32.839 32.500 -0.068 0.000 1.209 97 K HN 0.306 nan 8.250 nan 0.000 0.627 98 N N 2.182 120.862 118.700 -0.034 0.000 2.456 98 N HA -0.156 4.583 4.740 -0.000 0.000 0.297 98 N C -0.862 174.630 175.510 -0.030 0.000 1.441 98 N CA 1.073 54.106 53.050 -0.028 0.000 0.649 98 N CB -0.152 38.321 38.487 -0.024 0.000 0.983 98 N HN 0.145 nan 8.380 nan 0.000 0.488 99 V N 0.502 120.399 119.914 -0.028 0.000 2.962 99 V HA 0.967 5.087 4.120 -0.000 0.000 0.313 99 V C 0.929 177.012 176.094 -0.019 0.000 1.099 99 V CA -0.180 62.103 62.300 -0.028 0.000 0.971 99 V CB 1.505 33.306 31.823 -0.036 0.000 1.028 99 V HN 0.781 nan 8.190 nan 0.000 0.430 100 A N 2.558 125.369 122.820 -0.016 0.000 2.206 100 A HA 0.623 4.943 4.320 -0.000 0.000 0.286 100 A C 0.340 177.919 177.584 -0.009 0.000 1.334 100 A CA 0.703 52.733 52.037 -0.011 0.000 0.843 100 A CB -0.122 18.872 19.000 -0.010 0.000 1.169 100 A HN 1.919 nan 8.150 nan 0.000 0.511 101 L N -0.700 120.517 121.223 -0.009 0.000 2.416 101 L HA 0.105 4.445 4.340 -0.000 0.000 0.286 101 L C -0.663 176.197 176.870 -0.016 0.000 1.340 101 L CA -0.556 54.280 54.840 -0.008 0.000 0.633 101 L CB -0.356 41.700 42.059 -0.005 0.000 0.934 101 L HN 0.738 nan 8.230 nan 0.000 0.516 102 N N 0.168 118.855 118.700 -0.022 0.000 2.231 102 N HA 0.270 5.010 4.740 -0.000 0.000 0.223 102 N C -0.419 175.056 175.510 -0.059 0.000 1.329 102 N CA 0.146 53.172 53.050 -0.039 0.000 0.889 102 N CB 1.192 39.652 38.487 -0.044 0.000 1.125 102 N HN 0.070 nan 8.380 nan 0.000 0.447 103 V N 1.058 120.925 119.914 -0.078 0.000 2.559 103 V HA 0.151 4.271 4.120 -0.000 0.000 0.289 103 V C -0.773 175.244 176.094 -0.128 0.000 1.036 103 V CA -0.570 61.671 62.300 -0.098 0.000 0.887 103 V CB 1.436 33.228 31.823 -0.053 0.000 1.022 103 V HN 0.490 nan 8.190 nan 0.000 0.442 104 Q N 2.952 122.607 119.800 -0.242 0.000 2.372 104 Q HA 0.419 4.759 4.340 -0.000 0.000 0.259 104 Q C -0.023 175.913 176.000 -0.108 0.000 0.993 104 Q CA -0.342 55.335 55.803 -0.210 0.000 0.854 104 Q CB 2.498 31.038 28.738 -0.330 0.000 1.231 104 Q HN 0.779 nan 8.270 nan 0.000 0.462 105 E N 1.610 121.793 120.200 -0.027 0.000 2.438 105 E HA 0.057 4.407 4.350 -0.000 0.000 0.261 105 E C -0.861 175.782 176.600 0.072 0.000 1.103 105 E CA -0.163 56.248 56.400 0.018 0.000 0.959 105 E CB 0.772 30.477 29.700 0.008 0.000 0.958 105 E HN 0.257 nan 8.360 nan 0.000 0.447 106 V N 2.998 122.954 119.914 0.070 0.000 2.472 106 V HA 0.091 4.211 4.120 -0.000 0.000 0.290 106 V C -0.689 175.428 176.094 0.039 0.000 1.037 106 V CA -0.633 61.711 62.300 0.075 0.000 0.908 106 V CB 1.564 33.424 31.823 0.061 0.000 0.985 106 V HN 0.651 nan 8.190 nan 0.000 0.454 107 Q N 3.943 123.763 119.800 0.034 0.000 2.423 107 Q HA 0.366 4.706 4.340 -0.000 0.000 0.235 107 Q C 0.077 176.082 176.000 0.008 0.000 1.100 107 Q CA 0.151 55.965 55.803 0.018 0.000 0.908 107 Q CB -0.246 28.502 28.738 0.016 0.000 1.312 107 Q HN 0.770 nan 8.270 nan 0.000 0.497 108 N N 2.465 121.168 118.700 0.004 0.000 2.568 108 N HA -0.130 4.610 4.740 -0.000 0.000 0.285 108 N C -2.191 173.316 175.510 -0.004 0.000 1.602 108 N CA 0.244 53.293 53.050 -0.001 0.000 1.043 108 N CB 0.380 38.865 38.487 -0.003 0.000 0.920 108 N HN 0.350 nan 8.380 nan 0.000 0.467 109 P HA -0.062 nan 4.420 nan 0.000 0.239 109 P C 0.148 177.438 177.300 -0.017 0.000 1.184 109 P CA 0.666 63.758 63.100 -0.014 0.000 0.760 109 P CB 0.203 31.891 31.700 -0.020 0.000 0.884 110 N N -0.260 118.432 118.700 -0.013 0.000 2.424 110 N HA 0.078 4.818 4.740 -0.000 0.000 0.178 110 N C 1.608 177.112 175.510 -0.009 0.000 1.060 110 N CA 0.578 53.620 53.050 -0.012 0.000 0.901 110 N CB -0.024 38.459 38.487 -0.007 0.000 0.979 110 N HN 0.289 nan 8.380 nan 0.000 0.451 111 L N -0.353 120.865 121.223 -0.009 0.000 2.554 111 L HA 0.173 4.513 4.340 -0.000 0.000 0.225 111 L C 0.949 177.812 176.870 -0.012 0.000 1.104 111 L CA 0.108 54.944 54.840 -0.007 0.000 0.866 111 L CB -0.002 42.052 42.059 -0.009 0.000 1.047 111 L HN -0.082 nan 8.230 nan 0.000 0.468 112 S N 0.989 116.678 115.700 -0.017 0.000 3.065 112 S HA 0.301 4.771 4.470 -0.000 0.000 0.311 112 S C 1.438 176.016 174.600 -0.037 0.000 1.204 112 S CA 0.146 58.331 58.200 -0.025 0.000 1.040 112 S CB 0.650 63.837 63.200 -0.020 0.000 1.436 112 S HN 0.316 nan 8.310 nan 0.000 0.532 113 A N 7.495 130.290 122.820 -0.041 0.000 1.896 113 A HA -0.070 4.250 4.320 -0.000 0.000 0.220 113 A C -0.383 177.136 177.584 -0.108 0.000 1.206 113 A CA 1.825 53.819 52.037 -0.073 0.000 0.647 113 A CB -1.919 17.031 19.000 -0.084 0.000 0.828 113 A HN 0.652 nan 8.150 nan 0.000 0.455 114 P HA -0.158 nan 4.420 nan 0.000 0.217 114 P C 1.366 178.623 177.300 -0.071 0.000 1.148 114 P CA 1.014 64.061 63.100 -0.089 0.000 0.834 114 P CB -0.085 31.590 31.700 -0.041 0.000 0.783 115 L N -1.635 119.556 121.223 -0.053 0.000 2.071 115 L HA -0.096 4.244 4.340 -0.000 0.000 0.201 115 L C 2.345 179.179 176.870 -0.059 0.000 1.076 115 L CA 0.978 55.793 54.840 -0.041 0.000 0.755 115 L CB -1.290 40.750 42.059 -0.031 0.000 0.915 115 L HN -0.208 nan 8.230 nan 0.000 0.445 116 V N 0.756 120.634 119.914 -0.061 0.000 2.311 116 V HA -0.413 3.707 4.120 -0.000 0.000 0.256 116 V C 2.739 178.782 176.094 -0.085 0.000 1.077 116 V CA 2.139 64.402 62.300 -0.062 0.000 1.067 116 V CB -1.203 30.590 31.823 -0.050 0.000 0.659 116 V HN 0.544 nan 8.190 nan 0.000 0.451 117 A N -1.072 121.678 122.820 -0.117 0.000 1.855 117 A HA -0.273 4.047 4.320 -0.000 0.000 0.215 117 A C 2.178 179.672 177.584 -0.150 0.000 1.191 117 A CA 1.908 53.847 52.037 -0.162 0.000 0.613 117 A CB -0.561 18.298 19.000 -0.235 0.000 0.829 117 A HN 0.603 nan 8.150 nan 0.000 0.442 118 Q N -0.967 118.766 119.800 -0.111 0.000 2.077 118 Q HA -0.286 4.054 4.340 -0.000 0.000 0.206 118 Q C 2.321 178.291 176.000 -0.050 0.000 0.989 118 Q CA 2.012 57.784 55.803 -0.052 0.000 0.853 118 Q CB -0.237 28.523 28.738 0.036 0.000 0.907 118 Q HN 0.592 nan 8.270 nan 0.000 0.418 119 R N 0.452 120.912 120.500 -0.068 0.000 2.127 119 R HA -0.190 4.150 4.340 -0.000 0.000 0.228 119 R C 2.092 178.324 176.300 -0.113 0.000 1.125 119 R CA 2.111 58.158 56.100 -0.089 0.000 0.904 119 R CB -0.991 29.259 30.300 -0.084 0.000 0.831 119 R HN 0.123 nan 8.270 nan 0.000 0.431 120 V N 1.147 120.999 119.914 -0.104 0.000 2.317 120 V HA -0.320 3.800 4.120 -0.000 0.000 0.251 120 V C 2.449 178.481 176.094 -0.103 0.000 1.065 120 V CA 2.219 64.460 62.300 -0.099 0.000 1.049 120 V CB -1.287 30.494 31.823 -0.071 0.000 0.651 120 V HN 0.640 nan 8.190 nan 0.000 0.450 121 A N -0.553 122.199 122.820 -0.112 0.000 1.917 121 A HA -0.289 4.031 4.320 -0.000 0.000 0.219 121 A C 2.189 179.720 177.584 -0.088 0.000 1.182 121 A CA 2.140 54.109 52.037 -0.114 0.000 0.633 121 A CB -0.506 18.398 19.000 -0.159 0.000 0.819 121 A HN 0.660 nan 8.150 nan 0.000 0.448 122 E N -0.424 119.726 120.200 -0.084 0.000 2.023 122 E HA -0.259 4.091 4.350 -0.000 0.000 0.196 122 E C 2.351 178.860 176.600 -0.152 0.000 1.003 122 E CA 1.551 57.902 56.400 -0.081 0.000 0.809 122 E CB -0.299 29.352 29.700 -0.083 0.000 0.755 122 E HN 0.751 nan 8.360 nan 0.000 0.449 123 Q N 0.444 120.084 119.800 -0.267 0.000 2.096 123 Q HA -0.220 4.120 4.340 -0.000 0.000 0.208 123 Q C 2.377 178.298 176.000 -0.132 0.000 0.993 123 Q CA 1.506 57.029 55.803 -0.468 0.000 0.862 123 Q CB -0.359 28.032 28.738 -0.580 0.000 0.915 123 Q HN 0.372 nan 8.270 nan 0.000 0.416 124 I N 0.934 121.477 120.570 -0.045 0.000 2.151 124 I HA -0.293 3.877 4.170 -0.000 0.000 0.243 124 I C 2.106 178.247 176.117 0.039 0.000 1.080 124 I CA 1.413 62.739 61.300 0.043 0.000 1.339 124 I CB -0.381 37.638 38.000 0.032 0.000 1.039 124 I HN 0.274 nan 8.210 nan 0.000 0.409 125 E N 0.169 120.363 120.200 -0.012 0.000 2.265 125 E HA -0.222 4.128 4.350 -0.000 0.000 0.196 125 E C 2.147 178.751 176.600 0.006 0.000 0.996 125 E CA 0.586 56.971 56.400 -0.024 0.000 0.832 125 E CB -0.100 29.577 29.700 -0.038 0.000 0.756 125 E HN 0.370 nan 8.360 nan 0.000 0.491 126 R N 0.623 121.142 120.500 0.033 0.000 2.297 126 R HA 0.046 4.386 4.340 -0.000 0.000 0.197 126 R C -0.122 176.298 176.300 0.200 0.000 0.943 126 R CA 0.228 56.388 56.100 0.099 0.000 1.038 126 R CB 0.191 30.537 30.300 0.077 0.000 0.957 126 R HN -0.017 nan 8.270 nan 0.000 0.484 127 R N -0.962 119.656 120.500 0.196 0.000 3.155 127 R HA -0.146 4.194 4.340 -0.000 0.000 0.267 127 R C -1.014 175.448 176.300 0.270 0.000 1.078 127 R CA 0.261 56.481 56.100 0.200 0.000 0.712 127 R CB -2.143 28.235 30.300 0.131 0.000 1.287 127 R HN 0.055 nan 8.270 nan 0.000 0.395 128 F N 0.502 120.472 119.950 0.033 0.000 2.294 128 F HA 0.551 5.078 4.527 0.000 0.000 0.319 128 F C 1.326 177.145 175.800 0.031 0.000 1.107 128 F CA -0.151 57.866 58.000 0.027 0.000 1.094 128 F CB 0.393 39.405 39.000 0.020 0.000 1.508 128 F HN 0.181 nan 8.300 nan 0.000 0.506 129 A N 0.896 123.831 122.820 0.191 0.000 2.527 129 A HA 0.449 4.769 4.320 -0.000 0.000 0.313 129 A C 0.873 178.541 177.584 0.140 0.000 1.410 129 A CA -0.368 51.734 52.037 0.108 0.000 1.060 129 A CB -0.613 18.415 19.000 0.046 0.000 1.137 129 A HN 0.587 nan 8.150 nan 0.000 0.542 130 V N 3.544 123.531 119.914 0.121 0.000 2.218 130 V HA -0.350 3.770 4.120 -0.000 0.000 0.251 130 V C 2.694 178.840 176.094 0.087 0.000 1.057 130 V CA 2.680 65.041 62.300 0.101 0.000 1.022 130 V CB -0.829 31.044 31.823 0.084 0.000 0.645 130 V HN 0.990 nan 8.190 nan 0.000 0.451 131 R N -0.897 119.648 120.500 0.076 0.000 2.139 131 R HA -0.212 4.128 4.340 -0.000 0.000 0.243 131 R C 2.529 178.873 176.300 0.073 0.000 1.145 131 R CA 1.910 58.053 56.100 0.072 0.000 0.976 131 R CB -0.218 30.118 30.300 0.060 0.000 0.866 131 R HN 0.478 nan 8.270 nan 0.000 0.449 132 R N -0.409 120.137 120.500 0.077 0.000 2.052 132 R HA -0.031 4.309 4.340 -0.000 0.000 0.226 132 R C 2.155 178.512 176.300 0.094 0.000 1.145 132 R CA 1.202 57.349 56.100 0.079 0.000 0.952 132 R CB -0.362 29.984 30.300 0.077 0.000 0.847 132 R HN 0.209 nan 8.270 nan 0.000 0.431 133 A N 1.572 124.469 122.820 0.128 0.000 1.929 133 A HA -0.264 4.056 4.320 -0.000 0.000 0.221 133 A C 2.151 179.772 177.584 0.061 0.000 1.211 133 A CA 2.205 54.311 52.037 0.114 0.000 0.657 133 A CB -0.868 18.198 19.000 0.110 0.000 0.827 133 A HN 0.444 nan 8.150 nan 0.000 0.462 134 I N -1.107 119.498 120.570 0.058 0.000 2.133 134 I HA -0.265 3.905 4.170 -0.000 0.000 0.238 134 I C 2.490 178.636 176.117 0.048 0.000 1.074 134 I CA 1.825 63.151 61.300 0.043 0.000 1.342 134 I CB -0.475 37.556 38.000 0.052 0.000 1.053 134 I HN 0.259 nan 8.210 nan 0.000 0.404 135 K N 0.592 121.028 120.400 0.060 0.000 2.089 135 K HA -0.276 4.044 4.320 -0.000 0.000 0.210 135 K C 2.197 178.827 176.600 0.049 0.000 1.048 135 K CA 1.837 58.158 56.287 0.058 0.000 0.926 135 K CB -0.226 32.309 32.500 0.058 0.000 0.714 135 K HN 0.445 nan 8.250 nan 0.000 0.448 136 Q N -0.026 119.805 119.800 0.051 0.000 1.941 136 Q HA -0.129 4.211 4.340 -0.000 0.000 0.201 136 Q C 2.338 178.357 176.000 0.031 0.000 0.982 136 Q CA 1.322 57.152 55.803 0.045 0.000 0.839 136 Q CB -0.344 28.430 28.738 0.059 0.000 0.904 136 Q HN 0.347 nan 8.270 nan 0.000 0.427 137 A N 0.904 123.737 122.820 0.023 0.000 1.915 137 A HA -0.254 4.066 4.320 -0.000 0.000 0.220 137 A C 2.429 180.020 177.584 0.012 0.000 1.198 137 A CA 2.221 54.262 52.037 0.006 0.000 0.647 137 A CB -1.270 17.726 19.000 -0.007 0.000 0.825 137 A HN 0.239 nan 8.150 nan 0.000 0.456 138 V N -0.302 119.625 119.914 0.021 0.000 2.233 138 V HA -0.328 3.792 4.120 -0.000 0.000 0.247 138 V C 2.762 178.873 176.094 0.030 0.000 1.050 138 V CA 2.242 64.558 62.300 0.027 0.000 1.010 138 V CB -0.898 30.946 31.823 0.035 0.000 0.637 138 V HN 0.584 nan 8.190 nan 0.000 0.444 139 Q N -0.008 119.811 119.800 0.032 0.000 2.029 139 Q HA -0.258 4.082 4.340 -0.000 0.000 0.209 139 Q C 2.408 178.422 176.000 0.024 0.000 0.999 139 Q CA 2.149 57.970 55.803 0.030 0.000 0.857 139 Q CB -0.460 28.297 28.738 0.031 0.000 0.926 139 Q HN 0.643 nan 8.270 nan 0.000 0.415 140 R N -0.399 120.113 120.500 0.019 0.000 2.154 140 R HA -0.200 4.140 4.340 -0.000 0.000 0.236 140 R C 2.445 178.752 176.300 0.012 0.000 1.121 140 R CA 2.140 58.248 56.100 0.012 0.000 0.915 140 R CB -1.188 29.115 30.300 0.005 0.000 0.856 140 R HN 0.117 nan 8.270 nan 0.000 0.431 141 V N 1.104 121.026 119.914 0.012 0.000 2.278 141 V HA -0.350 3.770 4.120 -0.000 0.000 0.251 141 V C 2.491 178.597 176.094 0.021 0.000 1.062 141 V CA 1.987 64.295 62.300 0.015 0.000 1.038 141 V CB -0.515 31.319 31.823 0.020 0.000 0.646 141 V HN 0.342 nan 8.190 nan 0.000 0.447 142 M N -0.633 118.984 119.600 0.028 0.000 2.117 142 M HA -0.161 4.319 4.480 -0.000 0.000 0.262 142 M C 2.212 178.526 176.300 0.023 0.000 1.065 142 M CA 1.766 57.085 55.300 0.032 0.000 1.114 142 M CB -1.181 31.442 32.600 0.039 0.000 1.361 142 M HN 0.552 nan 8.290 nan 0.000 0.408 143 E N 0.455 120.667 120.200 0.020 0.000 2.051 143 E HA -0.111 4.239 4.350 -0.000 0.000 0.192 143 E C 0.466 177.072 176.600 0.010 0.000 0.991 143 E CA 1.214 57.623 56.400 0.015 0.000 0.799 143 E CB 0.102 29.811 29.700 0.015 0.000 0.748 143 E HN 0.447 nan 8.360 nan 0.000 0.449 144 S N 0.358 116.063 115.700 0.008 0.000 4.139 144 S HA 0.458 4.928 4.470 -0.000 0.000 0.215 144 S C 0.633 175.232 174.600 -0.002 0.000 1.390 144 S CA -0.225 57.977 58.200 0.002 0.000 0.885 144 S CB 0.026 63.226 63.200 0.001 0.000 1.560 144 S HN 0.588 nan 8.310 nan 0.000 0.449 145 G N 1.725 110.523 108.800 -0.003 0.000 2.509 145 G HA2 0.228 4.188 3.960 -0.000 0.000 0.259 145 G HA3 0.228 4.188 3.960 -0.000 0.000 0.259 145 G C 0.090 174.983 174.900 -0.011 0.000 1.169 145 G CA -0.070 45.023 45.100 -0.012 0.000 0.953 145 G HN 2.287 nan 8.290 nan 0.000 0.563 146 A N -1.632 121.170 122.820 -0.030 0.000 2.416 146 A HA 0.070 4.390 4.320 -0.000 0.000 0.679 146 A C 0.873 178.444 177.584 -0.021 0.000 0.152 146 A CA 1.750 53.771 52.037 -0.026 0.000 0.074 146 A CB -0.949 18.061 19.000 0.018 0.000 3.935 146 A HN 1.517 nan 8.150 nan 0.000 0.542 147 K N 0.888 121.233 120.400 -0.093 0.000 2.487 147 K HA 0.287 4.607 4.320 -0.000 0.000 0.192 147 K C 0.975 177.728 176.600 0.256 0.000 1.027 147 K CA 0.952 57.225 56.287 -0.023 0.000 1.054 147 K CB 0.229 32.527 32.500 -0.337 0.000 0.824 147 K HN 1.875 nan 8.250 nan 0.000 0.510 148 G N -0.024 108.930 108.800 0.257 0.000 2.386 148 G HA2 0.465 4.425 3.960 -0.000 0.000 0.302 148 G HA3 0.465 4.425 3.960 -0.000 0.000 0.302 148 G C -1.879 173.157 174.900 0.227 0.000 1.629 148 G CA -0.367 44.894 45.100 0.269 0.000 0.917 148 G HN 0.137 nan 8.290 nan 0.000 0.676 149 A N 0.729 123.633 122.820 0.139 0.000 2.588 149 A HA 1.031 5.351 4.320 -0.000 0.000 0.290 149 A C -0.781 176.836 177.584 0.054 0.000 1.136 149 A CA -0.149 51.957 52.037 0.115 0.000 0.681 149 A CB 2.352 21.405 19.000 0.089 0.000 1.282 149 A HN 1.777 nan 8.150 nan 0.000 0.421 150 K N 0.215 120.639 120.400 0.040 0.000 2.600 150 K HA 0.571 4.891 4.320 -0.000 0.000 0.262 150 K C -2.187 174.393 176.600 -0.034 0.000 0.935 150 K CA -0.538 55.707 56.287 -0.070 0.000 0.866 150 K CB 1.735 34.090 32.500 -0.243 0.000 1.354 150 K HN 0.712 nan 8.250 nan 0.000 0.419 151 V N 3.492 123.355 119.914 -0.085 0.000 2.960 151 V HA 0.671 4.791 4.120 -0.000 0.000 0.315 151 V C -0.885 175.137 176.094 -0.120 0.000 1.087 151 V CA -0.905 61.370 62.300 -0.042 0.000 0.982 151 V CB 1.788 33.597 31.823 -0.022 0.000 1.039 151 V HN 0.710 nan 8.190 nan 0.000 0.437 152 I N 1.744 122.280 120.570 -0.056 0.000 2.644 152 I HA 0.541 4.711 4.170 -0.000 0.000 0.291 152 I C -0.567 175.559 176.117 0.015 0.000 1.180 152 I CA -0.158 61.106 61.300 -0.061 0.000 1.040 152 I CB 2.152 40.106 38.000 -0.077 0.000 1.255 152 I HN 0.293 nan 8.210 nan 0.000 0.422 153 V N 4.283 124.219 119.914 0.036 0.000 2.769 153 V HA 0.630 4.750 4.120 -0.000 0.000 0.312 153 V C 0.527 176.668 176.094 0.079 0.000 1.058 153 V CA -0.419 61.912 62.300 0.051 0.000 0.952 153 V CB 1.985 33.836 31.823 0.047 0.000 1.019 153 V HN 0.922 nan 8.190 nan 0.000 0.445 154 S N 2.786 118.539 115.700 0.089 0.000 2.121 154 S HA 0.520 4.990 4.470 -0.000 0.000 0.211 154 S C 0.452 175.099 174.600 0.079 0.000 1.316 154 S CA 0.235 58.493 58.200 0.097 0.000 1.061 154 S CB 0.086 63.354 63.200 0.114 0.000 0.831 154 S HN 1.209 nan 8.310 nan 0.000 0.419 155 G N -2.139 106.705 108.800 0.072 0.000 2.511 155 G HA2 0.607 4.567 3.960 -0.000 0.000 0.318 155 G HA3 0.607 4.567 3.960 -0.000 0.000 0.318 155 G C -0.407 174.510 174.900 0.028 0.000 1.210 155 G CA -1.050 44.077 45.100 0.045 0.000 0.969 155 G HN 0.642 nan 8.290 nan 0.000 0.484 156 R N -0.996 119.485 120.500 -0.032 0.000 3.704 156 R HA -0.139 4.201 4.340 -0.000 0.000 0.400 156 R C 0.204 176.387 176.300 -0.193 0.000 1.089 156 R CA 0.033 56.042 56.100 -0.151 0.000 0.966 156 R CB -1.801 28.406 30.300 -0.155 0.000 1.633 156 R HN 0.572 nan 8.270 nan 0.000 0.511 157 I N 1.526 122.058 120.570 -0.063 0.000 2.943 157 I HA -0.140 4.030 4.170 -0.000 0.000 0.296 157 I C 1.602 177.680 176.117 -0.065 0.000 1.220 157 I CA 2.128 63.417 61.300 -0.018 0.000 1.409 157 I CB 0.224 38.233 38.000 0.015 0.000 1.374 157 I HN 0.603 nan 8.210 nan 0.000 0.545 158 G N 4.452 113.233 108.800 -0.032 0.000 2.143 158 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.249 158 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.249 158 G C 0.920 175.724 174.900 -0.160 0.000 0.981 158 G CA 0.083 45.164 45.100 -0.033 0.000 0.665 158 G HN 1.570 nan 8.290 nan 0.000 0.528 159 G N -1.261 107.209 108.800 -0.550 0.000 2.159 159 G HA2 0.187 4.147 3.960 -0.000 0.000 0.256 159 G HA3 0.187 4.147 3.960 -0.000 0.000 0.256 159 G C 0.931 175.503 174.900 -0.546 0.000 0.977 159 G CA 1.091 45.585 45.100 -1.010 0.000 0.652 159 G HN 2.345 nan 8.290 nan 0.000 0.531 160 A N 0.244 122.852 122.820 -0.353 0.000 2.567 160 A HA 0.463 4.783 4.320 -0.000 0.000 0.240 160 A C 1.140 178.619 177.584 -0.175 0.000 1.053 160 A CA 1.371 53.293 52.037 -0.192 0.000 0.755 160 A CB 0.158 19.082 19.000 -0.126 0.000 0.978 160 A HN 0.738 nan 8.150 nan 0.000 0.507 161 E N 0.917 121.054 120.200 -0.105 0.000 2.516 161 E HA -0.106 4.244 4.350 -0.000 0.000 0.199 161 E C 0.276 176.849 176.600 -0.045 0.000 1.069 161 E CA 0.484 56.845 56.400 -0.064 0.000 0.876 161 E CB 0.146 29.825 29.700 -0.035 0.000 0.843 161 E HN 0.596 nan 8.360 nan 0.000 0.530 162 Q N 0.681 120.451 119.800 -0.051 0.000 2.337 162 Q HA 0.328 4.668 4.340 -0.000 0.000 0.264 162 Q C -1.326 174.656 176.000 -0.030 0.000 1.007 162 Q CA -0.433 55.353 55.803 -0.030 0.000 0.727 162 Q CB 1.539 30.264 28.738 -0.022 0.000 1.256 162 Q HN 0.215 nan 8.270 nan 0.000 0.467 163 A N 4.445 127.256 122.820 -0.016 0.000 2.609 163 A HA 0.171 4.491 4.320 -0.000 0.000 0.232 163 A C 0.130 177.717 177.584 0.006 0.000 1.041 163 A CA 0.678 52.713 52.037 -0.003 0.000 0.753 163 A CB 0.306 19.315 19.000 0.016 0.000 0.966 163 A HN 0.856 nan 8.150 nan 0.000 0.510 164 R N 0.163 120.672 120.500 0.015 0.000 3.404 164 R HA 0.842 5.182 4.340 -0.000 0.000 0.243 164 R C -1.222 175.109 176.300 0.052 0.000 1.474 164 R CA -0.769 55.347 56.100 0.027 0.000 1.018 164 R CB 1.035 31.345 30.300 0.018 0.000 1.568 164 R HN 0.572 nan 8.270 nan 0.000 0.498 165 T N 1.011 115.607 114.554 0.070 0.000 4.252 165 T HA 0.121 4.471 4.350 -0.000 0.000 0.395 165 T C -1.750 173.038 174.700 0.146 0.000 1.131 165 T CA -0.577 61.586 62.100 0.105 0.000 1.087 165 T CB 1.790 70.730 68.868 0.121 0.000 1.218 165 T HN 0.374 nan 8.240 nan 0.000 0.470 166 E N 1.266 121.550 120.200 0.140 0.000 2.283 166 E HA 0.656 5.006 4.350 -0.000 0.000 0.271 166 E C -0.537 176.210 176.600 0.245 0.000 1.031 166 E CA -0.347 56.158 56.400 0.176 0.000 0.868 166 E CB 0.986 30.757 29.700 0.118 0.000 1.094 166 E HN 0.528 nan 8.360 nan 0.000 0.401 167 W N 1.902 123.208 121.300 0.011 0.000 2.953 167 W HA 0.641 5.301 4.660 -0.000 0.000 0.645 167 W C -0.408 176.115 176.519 0.007 0.000 2.257 167 W CA 0.836 58.183 57.345 0.003 0.000 0.975 167 W CB -0.295 29.161 29.460 -0.007 0.000 3.159 167 W HN 0.590 nan 8.180 nan 0.000 0.653 168 A N 0.274 123.331 122.820 0.395 0.000 2.434 168 A HA 0.397 4.717 4.320 -0.000 0.000 0.686 168 A C -0.677 176.945 177.584 0.062 0.000 0.139 168 A CA -0.167 51.993 52.037 0.205 0.000 0.030 168 A CB -1.747 17.317 19.000 0.106 0.000 3.972 168 A HN 1.701 nan 8.150 nan 0.000 0.548 169 A N 2.801 125.702 122.820 0.135 0.000 2.605 169 A HA 0.891 5.211 4.320 -0.000 0.000 0.294 169 A C -0.692 176.950 177.584 0.097 0.000 1.062 169 A CA 0.025 52.088 52.037 0.044 0.000 0.682 169 A CB 1.343 20.320 19.000 -0.038 0.000 1.278 169 A HN 1.515 nan 8.150 nan 0.000 0.410 170 Q N -0.092 119.749 119.800 0.069 0.000 2.391 170 Q HA 0.557 4.897 4.340 -0.000 0.000 0.279 170 Q C -0.073 175.977 176.000 0.084 0.000 1.028 170 Q CA -0.241 55.609 55.803 0.078 0.000 0.836 170 Q CB 2.327 31.107 28.738 0.070 0.000 1.414 170 Q HN 2.560 nan 8.270 nan 0.000 0.397 171 G N 1.869 110.720 108.800 0.086 0.000 2.967 171 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.684 171 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.684 171 G C -0.581 174.384 174.900 0.107 0.000 1.596 171 G CA -0.623 44.542 45.100 0.108 0.000 1.102 171 G HN 0.570 nan 8.290 nan 0.000 0.596 172 R N -0.535 120.026 120.500 0.103 0.000 2.474 172 R HA 0.111 4.451 4.340 -0.000 0.000 0.290 172 R C 0.407 176.621 176.300 -0.142 0.000 0.918 172 R CA 0.777 56.856 56.100 -0.035 0.000 1.130 172 R CB 0.100 30.355 30.300 -0.074 0.000 0.881 172 R HN 0.624 nan 8.270 nan 0.000 0.416 173 V N 4.856 124.652 119.914 -0.197 0.000 2.724 173 V HA 0.103 4.223 4.120 -0.000 0.000 0.341 173 V C -1.796 174.177 176.094 -0.202 0.000 1.254 173 V CA -1.144 61.053 62.300 -0.172 0.000 1.261 173 V CB 0.838 32.629 31.823 -0.054 0.000 1.445 173 V HN 0.730 nan 8.190 nan 0.000 0.652 174 P HA 0.121 nan 4.420 nan 0.000 0.265 174 P C 0.318 177.589 177.300 -0.049 0.000 1.193 174 P CA 0.459 63.449 63.100 -0.183 0.000 0.765 174 P CB 1.659 33.206 31.700 -0.255 0.000 0.823 175 L N 1.707 122.973 121.223 0.072 0.000 2.966 175 L HA 0.137 4.477 4.340 -0.000 0.000 0.262 175 L C 1.501 178.476 176.870 0.174 0.000 1.165 175 L CA 0.104 55.026 54.840 0.137 0.000 0.978 175 L CB -0.258 41.873 42.059 0.119 0.000 1.337 175 L HN 0.416 nan 8.230 nan 0.000 0.563 176 H N -1.118 117.968 119.070 0.026 0.000 2.582 176 H HA 0.056 4.612 4.556 -0.000 0.000 0.269 176 H C 1.068 176.471 175.328 0.125 0.000 0.962 176 H CA 0.358 56.441 56.048 0.059 0.000 1.230 176 H CB 0.531 30.299 29.762 0.010 0.000 1.445 176 H HN -0.085 nan 8.280 nan 0.000 0.528 177 T N 1.731 116.398 114.554 0.188 0.000 2.848 177 T HA 0.064 4.414 4.350 -0.000 0.000 0.283 177 T C 0.036 174.814 174.700 0.130 0.000 0.919 177 T CA -0.552 61.623 62.100 0.124 0.000 1.071 177 T CB -0.722 68.179 68.868 0.056 0.000 0.912 177 T HN 0.091 nan 8.240 nan 0.000 0.570 178 L N 6.852 128.145 121.223 0.116 0.000 2.376 178 L HA 0.430 4.770 4.340 -0.000 0.000 0.250 178 L C 1.226 178.078 176.870 -0.029 0.000 1.335 178 L CA 0.530 55.362 54.840 -0.013 0.000 1.214 178 L CB -0.783 41.172 42.059 -0.172 0.000 1.395 178 L HN 0.747 nan 8.230 nan 0.000 0.424 179 R N 1.099 121.614 120.500 0.025 0.000 1.799 179 R HA 0.055 4.395 4.340 -0.000 0.000 0.057 179 R C 1.285 177.646 176.300 0.102 0.000 0.759 179 R CA 0.857 56.980 56.100 0.038 0.000 2.693 179 R CB -0.623 29.702 30.300 0.041 0.000 0.981 179 R HN 0.381 nan 8.270 nan 0.000 0.530 180 A N 2.149 125.061 122.820 0.153 0.000 1.865 180 A HA -0.103 4.217 4.320 -0.000 0.000 0.217 180 A C 0.572 178.350 177.584 0.325 0.000 1.191 180 A CA 1.959 54.187 52.037 0.318 0.000 0.623 180 A CB -0.600 18.537 19.000 0.229 0.000 0.826 180 A HN 0.696 nan 8.150 nan 0.000 0.444 181 N N -2.854 115.981 118.700 0.225 0.000 4.160 181 N HA -0.068 4.672 4.740 -0.000 0.000 0.301 181 N C -1.448 174.210 175.510 0.248 0.000 2.203 181 N CA 0.707 53.859 53.050 0.171 0.000 2.758 181 N CB -1.317 37.233 38.487 0.105 0.000 0.366 181 N HN 0.411 nan 8.380 nan 0.000 0.575 182 I N 2.323 123.013 120.570 0.200 0.000 2.560 182 I HA 0.246 4.416 4.170 -0.000 0.000 0.278 182 I C -0.211 176.002 176.117 0.160 0.000 1.089 182 I CA -0.626 60.811 61.300 0.229 0.000 1.086 182 I CB 1.265 39.433 38.000 0.281 0.000 1.202 182 I HN 0.551 nan 8.210 nan 0.000 0.471 183 D N 4.365 124.832 120.400 0.111 0.000 2.571 183 D HA -0.117 4.523 4.640 -0.000 0.000 0.231 183 D C -1.069 175.278 176.300 0.077 0.000 1.133 183 D CA 0.977 55.022 54.000 0.076 0.000 0.862 183 D CB 0.503 41.321 40.800 0.030 0.000 1.179 183 D HN 0.428 nan 8.370 nan 0.000 0.474 184 Y N 1.842 122.093 120.300 -0.081 0.000 2.485 184 Y HA 0.619 5.169 4.550 -0.000 0.000 0.345 184 Y C -0.323 175.485 175.900 -0.154 0.000 0.998 184 Y CA -0.498 57.461 58.100 -0.234 0.000 1.059 184 Y CB 1.938 40.214 38.460 -0.308 0.000 1.234 184 Y HN 0.381 nan 8.280 nan 0.000 0.461 185 G N 4.170 112.360 108.800 -1.017 0.000 2.733 185 G HA2 0.483 4.443 3.960 -0.000 0.000 0.297 185 G HA3 0.483 4.443 3.960 -0.000 0.000 0.297 185 G C -2.656 171.786 174.900 -0.764 0.000 1.422 185 G CA -0.729 43.973 45.100 -0.663 0.000 0.942 185 G HN 0.655 nan 8.290 nan 0.000 0.510 186 F N 1.420 121.048 119.950 -0.536 0.000 2.563 186 F HA 0.853 5.380 4.527 -0.000 0.000 0.316 186 F C -0.314 175.384 175.800 -0.170 0.000 1.076 186 F CA -0.866 56.932 58.000 -0.337 0.000 0.921 186 F CB 2.379 41.265 39.000 -0.190 0.000 1.209 186 F HN 0.821 nan 8.300 nan 0.000 0.462 187 A N 6.182 128.252 122.820 -1.250 0.000 2.455 187 A HA 0.616 4.936 4.320 -0.000 0.000 0.300 187 A C -1.748 175.113 177.584 -1.205 0.000 1.040 187 A CA -0.682 50.834 52.037 -0.868 0.000 0.697 187 A CB 1.333 20.068 19.000 -0.441 0.000 1.265 187 A HN 0.862 nan 8.150 nan 0.000 0.407 188 L N 0.872 121.707 121.223 -0.647 0.000 2.777 188 L HA 0.834 5.174 4.340 -0.000 0.000 0.195 188 L C 0.482 177.222 176.870 -0.216 0.000 1.190 188 L CA 0.544 55.195 54.840 -0.315 0.000 0.933 188 L CB 1.521 43.557 42.059 -0.038 0.000 1.758 188 L HN 1.378 nan 8.230 nan 0.000 0.515 189 A N 0.997 123.757 122.820 -0.100 0.000 1.897 189 A HA 0.310 4.630 4.320 -0.000 0.000 0.285 189 A C -0.486 177.068 177.584 -0.051 0.000 1.261 189 A CA -0.630 51.359 52.037 -0.080 0.000 0.936 189 A CB 0.113 19.070 19.000 -0.071 0.000 1.240 189 A HN 0.673 nan 8.150 nan 0.000 0.434 190 R N 0.521 120.983 120.500 -0.063 0.000 2.774 190 R HA 0.689 5.029 4.340 -0.000 0.000 0.269 190 R C 0.054 176.280 176.300 -0.123 0.000 1.068 190 R CA 0.497 56.556 56.100 -0.069 0.000 1.180 190 R CB 0.550 30.811 30.300 -0.065 0.000 1.077 190 R HN 0.571 nan 8.270 nan 0.000 0.513 191 T N -0.857 113.585 114.554 -0.186 0.000 2.749 191 T HA 0.096 4.446 4.350 -0.000 0.000 0.310 191 T C 0.742 175.219 174.700 -0.373 0.000 1.496 191 T CA -0.730 61.140 62.100 -0.383 0.000 1.006 191 T CB 1.709 70.110 68.868 -0.779 0.000 1.457 191 T HN 0.581 nan 8.240 nan 0.000 0.497 192 T N 0.987 115.274 114.554 -0.444 0.000 2.746 192 T HA -0.115 4.235 4.350 -0.000 0.000 0.267 192 T C 1.780 176.393 174.700 -0.145 0.000 1.039 192 T CA 2.065 64.028 62.100 -0.230 0.000 1.142 192 T CB -0.447 68.335 68.868 -0.144 0.000 0.866 192 T HN 0.756 nan 8.240 nan 0.000 0.444 193 Y N 1.053 121.363 120.300 0.016 0.000 2.448 193 Y HA 0.563 5.113 4.550 -0.000 0.000 0.289 193 Y C 0.987 176.897 175.900 0.017 0.000 1.114 193 Y CA -0.579 57.531 58.100 0.016 0.000 1.235 193 Y CB -0.324 38.146 38.460 0.017 0.000 1.045 193 Y HN 0.279 nan 8.280 nan 0.000 0.554 194 G N -0.400 108.478 108.800 0.130 0.000 2.350 194 G HA2 0.289 4.249 3.960 -0.000 0.000 0.304 194 G HA3 0.289 4.249 3.960 -0.000 0.000 0.304 194 G C -1.361 173.613 174.900 0.125 0.000 1.421 194 G CA -0.612 44.582 45.100 0.158 0.000 0.934 194 G HN 0.145 nan 8.290 nan 0.000 0.632 195 V N -0.421 119.549 119.914 0.094 0.000 3.484 195 V HA 0.525 4.645 4.120 -0.000 0.000 0.304 195 V C 0.510 176.677 176.094 0.123 0.000 1.116 195 V CA 0.318 62.667 62.300 0.082 0.000 1.187 195 V CB 1.014 32.884 31.823 0.079 0.000 1.062 195 V HN 0.827 nan 8.190 nan 0.000 0.489 196 L N 0.499 121.782 121.223 0.099 0.000 2.611 196 L HA 0.616 4.956 4.340 -0.000 0.000 0.260 196 L C -0.057 176.858 176.870 0.076 0.000 0.924 196 L CA 0.170 55.072 54.840 0.102 0.000 0.901 196 L CB 1.907 44.027 42.059 0.102 0.000 1.369 196 L HN 0.796 nan 8.230 nan 0.000 0.415 197 G N 2.040 110.921 108.800 0.135 0.000 2.356 197 G HA2 0.656 4.616 3.960 -0.000 0.000 0.322 197 G HA3 0.656 4.616 3.960 -0.000 0.000 0.322 197 G C -1.098 173.823 174.900 0.035 0.000 1.125 197 G CA -0.468 44.748 45.100 0.193 0.000 0.885 197 G HN 0.327 nan 8.290 nan 0.000 0.467 198 V N 1.671 121.422 119.914 -0.271 0.000 2.715 198 V HA 0.619 4.739 4.120 -0.000 0.000 0.310 198 V C -0.162 175.851 176.094 -0.135 0.000 1.054 198 V CA -0.928 61.260 62.300 -0.186 0.000 0.928 198 V CB 1.993 33.666 31.823 -0.251 0.000 1.007 198 V HN 0.711 nan 8.190 nan 0.000 0.437 199 K N 2.202 122.586 120.400 -0.026 0.000 2.565 199 K HA 0.772 5.092 4.320 -0.000 0.000 0.249 199 K C -0.989 175.601 176.600 -0.016 0.000 0.958 199 K CA -0.419 55.861 56.287 -0.011 0.000 0.806 199 K CB 2.470 35.114 32.500 0.240 0.000 1.194 199 K HN 0.849 nan 8.250 nan 0.000 0.434 200 A N 2.934 125.625 122.820 -0.214 0.000 2.330 200 A HA 0.717 5.037 4.320 -0.000 0.000 0.327 200 A C -1.587 175.917 177.584 -0.134 0.000 1.155 200 A CA -0.512 51.470 52.037 -0.091 0.000 0.803 200 A CB 0.481 19.400 19.000 -0.136 0.000 1.208 200 A HN 0.614 nan 8.150 nan 0.000 0.477 201 Y N 1.357 121.624 120.300 -0.054 0.000 2.346 201 Y HA 0.565 5.115 4.550 -0.000 0.000 0.332 201 Y C -0.296 175.630 175.900 0.044 0.000 0.985 201 Y CA -0.738 57.381 58.100 0.031 0.000 1.112 201 Y CB 1.850 40.333 38.460 0.037 0.000 1.170 201 Y HN 0.511 nan 8.280 nan 0.000 0.447 202 I N 4.745 125.432 120.570 0.195 0.000 2.439 202 I HA 0.205 4.375 4.170 -0.000 0.000 0.283 202 I C -0.906 175.351 176.117 0.234 0.000 1.023 202 I CA -0.831 60.572 61.300 0.170 0.000 1.100 202 I CB 1.222 39.273 38.000 0.084 0.000 1.238 202 I HN 0.382 nan 8.210 nan 0.000 0.445 203 F N 8.181 128.179 119.950 0.079 0.000 2.443 203 F HA 0.613 5.140 4.527 -0.000 0.000 0.353 203 F C -0.935 174.894 175.800 0.048 0.000 1.101 203 F CA -0.512 57.530 58.000 0.070 0.000 1.226 203 F CB 0.573 39.613 39.000 0.066 0.000 1.140 203 F HN 0.239 nan 8.300 nan 0.000 0.557 204 L N 5.856 126.866 121.223 -0.355 0.000 2.464 204 L HA 0.554 4.894 4.340 -0.000 0.000 0.266 204 L C 0.561 177.104 176.870 -0.545 0.000 0.965 204 L CA -0.581 54.007 54.840 -0.421 0.000 0.833 204 L CB 1.454 43.429 42.059 -0.140 0.000 1.296 204 L HN 0.990 nan 8.230 nan 0.000 0.405 205 G N 1.849 110.340 108.800 -0.515 0.000 2.578 205 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.313 205 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.313 205 G C 0.216 174.930 174.900 -0.310 0.000 1.324 205 G CA 1.217 46.119 45.100 -0.329 0.000 0.955 205 G HN 0.890 nan 8.290 nan 0.000 0.541 206 E N -3.768 116.402 120.200 -0.050 0.000 2.967 206 E HA 0.134 4.484 4.350 -0.000 0.000 0.287 206 E C 1.295 177.949 176.600 0.090 0.000 1.132 206 E CA 0.186 56.660 56.400 0.123 0.000 2.067 206 E CB -0.367 29.466 29.700 0.221 0.000 2.121 206 E HN 0.625 nan 8.360 nan 0.000 1.046 207 V N 0.000 119.951 119.914 0.062 0.000 2.409 207 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 207 V CA 0.000 62.327 62.300 0.045 0.000 1.235 207 V CB 0.000 31.842 31.823 0.031 0.000 1.184 207 V HN 0.000 nan 8.190 nan 0.000 0.556