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 1j5e_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 0.000 174.885 174.900 -0.025 0.000 0.946 2 G CA 0.000 45.093 45.100 -0.012 0.000 0.502 3 N N 0.796 119.478 118.700 -0.029 0.000 3.255 3 N HA 0.569 5.309 4.740 -0.000 0.000 0.359 3 N C -0.648 174.818 175.510 -0.072 0.000 1.463 3 N CA -0.915 52.107 53.050 -0.047 0.000 0.695 3 N CB 0.819 39.284 38.487 -0.035 0.000 1.581 3 N HN 0.485 nan 8.380 nan 0.000 0.622 4 K N -0.116 120.219 120.400 -0.108 0.000 7.219 4 K HA -0.190 4.130 4.320 -0.000 0.000 0.683 4 K C -0.538 175.955 176.600 -0.178 0.000 2.548 4 K CA 0.330 56.518 56.287 -0.166 0.000 1.868 4 K CB -1.447 30.973 32.500 -0.133 0.000 1.932 4 K HN 0.502 nan 8.250 nan 0.000 0.297 5 I N -0.723 119.695 120.570 -0.254 0.000 3.079 5 I HA 0.229 4.399 4.170 -0.000 0.000 0.295 5 I C 0.996 176.997 176.117 -0.193 0.000 1.094 5 I CA -0.629 60.547 61.300 -0.206 0.000 1.295 5 I CB 0.015 37.877 38.000 -0.231 0.000 1.443 5 I HN 0.601 nan 8.210 nan 0.000 0.607 6 H N 4.497 123.420 119.070 -0.245 0.000 3.004 6 H HA 0.139 4.695 4.556 -0.000 0.000 0.316 6 H C -1.683 173.512 175.328 -0.222 0.000 1.014 6 H CA -0.796 55.037 56.048 -0.358 0.000 1.454 6 H CB 0.804 30.375 29.762 -0.318 0.000 1.472 6 H HN 0.432 nan 8.280 nan 0.000 0.571 7 P HA -0.152 nan 4.420 nan 0.000 0.222 7 P C 0.994 178.331 177.300 0.063 0.000 1.147 7 P CA 1.240 64.302 63.100 -0.064 0.000 0.790 7 P CB 0.483 32.155 31.700 -0.047 0.000 0.780 8 I N 0.070 120.711 120.570 0.118 0.000 2.272 8 I HA -0.027 4.143 4.170 -0.000 0.000 0.235 8 I C 2.816 178.959 176.117 0.044 0.000 1.071 8 I CA 1.375 62.762 61.300 0.145 0.000 1.374 8 I CB -1.580 36.565 38.000 0.241 0.000 1.121 8 I HN -0.073 nan 8.210 nan 0.000 0.420 9 G N 0.958 109.792 108.800 0.056 0.000 2.550 9 G HA2 -0.345 3.615 3.960 -0.000 0.000 0.222 9 G HA3 -0.345 3.615 3.960 -0.000 0.000 0.222 9 G C 1.617 176.505 174.900 -0.020 0.000 1.113 9 G CA 0.902 45.939 45.100 -0.105 0.000 0.748 9 G HN 0.315 nan 8.290 nan 0.000 0.585 10 F N 0.892 120.788 119.950 -0.091 0.000 2.206 10 F HA 0.176 4.703 4.527 -0.000 0.000 0.298 10 F C 2.504 178.247 175.800 -0.094 0.000 1.090 10 F CA 0.931 58.877 58.000 -0.090 0.000 1.323 10 F CB 0.020 38.969 39.000 -0.085 0.000 1.028 10 F HN 0.037 nan 8.300 nan 0.000 0.492 11 R N -0.273 120.098 120.500 -0.215 0.000 2.334 11 R HA 0.179 4.519 4.340 -0.000 0.000 0.216 11 R C 2.121 178.254 176.300 -0.278 0.000 0.905 11 R CA -0.056 55.862 56.100 -0.304 0.000 1.064 11 R CB -0.061 30.144 30.300 -0.157 0.000 1.046 11 R HN 0.320 nan 8.270 nan 0.000 0.508 12 L N -0.309 120.704 121.223 -0.349 0.000 2.123 12 L HA -0.278 4.062 4.340 -0.000 0.000 0.217 12 L C 2.277 178.879 176.870 -0.447 0.000 1.081 12 L CA 1.790 56.272 54.840 -0.597 0.000 0.772 12 L CB -0.768 40.739 42.059 -0.921 0.000 0.890 12 L HN 0.420 nan 8.230 nan 0.000 0.437 13 G N -0.478 108.188 108.800 -0.224 0.000 2.422 13 G HA2 -0.114 3.846 3.960 -0.000 0.000 0.218 13 G HA3 -0.114 3.846 3.960 -0.000 0.000 0.218 13 G C 0.978 175.865 174.900 -0.020 0.000 1.146 13 G CA 0.665 45.745 45.100 -0.033 0.000 0.769 13 G HN 0.167 nan 8.290 nan 0.000 0.547 14 I N -1.027 119.488 120.570 -0.090 0.000 3.690 14 I HA 0.219 4.389 4.170 -0.000 0.000 0.280 14 I C 1.379 177.459 176.117 -0.062 0.000 1.145 14 I CA 0.147 61.415 61.300 -0.053 0.000 1.144 14 I CB -0.273 37.691 38.000 -0.060 0.000 1.378 14 I HN 0.143 nan 8.210 nan 0.000 0.478 15 T N 0.805 115.340 114.554 -0.031 0.000 2.489 15 T HA -0.228 4.122 4.350 -0.000 0.000 0.421 15 T C 0.189 174.872 174.700 -0.029 0.000 0.777 15 T CA 0.832 62.923 62.100 -0.014 0.000 3.895 15 T CB -1.002 67.871 68.868 0.008 0.000 0.616 15 T HN 0.782 nan 8.240 nan 0.000 0.216 16 R N 0.090 120.565 120.500 -0.042 0.000 6.649 16 R HA 0.172 4.512 4.340 -0.000 0.000 0.266 16 R C -1.861 174.381 176.300 -0.098 0.000 0.851 16 R CA -0.282 55.778 56.100 -0.067 0.000 1.706 16 R CB 0.244 30.485 30.300 -0.099 0.000 1.206 16 R HN 0.402 nan 8.270 nan 0.000 0.797 17 D N 2.436 122.832 120.400 -0.008 0.000 2.387 17 D HA 0.329 4.969 4.640 -0.000 0.000 0.255 17 D C 0.330 176.691 176.300 0.101 0.000 1.081 17 D CA -0.141 53.938 54.000 0.132 0.000 0.994 17 D CB 0.656 41.573 40.800 0.195 0.000 1.127 17 D HN 0.229 nan 8.370 nan 0.000 0.513 18 W N 0.213 121.496 121.300 -0.029 0.000 2.049 18 W HA 0.059 4.719 4.660 -0.000 0.000 0.356 18 W C 1.331 177.837 176.519 -0.021 0.000 1.323 18 W CA -0.331 56.990 57.345 -0.040 0.000 1.336 18 W CB 0.554 29.967 29.460 -0.078 0.000 1.176 18 W HN 0.401 nan 8.180 nan 0.000 0.623 19 E N 0.036 120.370 120.200 0.223 0.000 2.447 19 E HA 0.013 4.363 4.350 -0.000 0.000 0.195 19 E C -0.220 176.485 176.600 0.175 0.000 1.028 19 E CA 0.439 56.930 56.400 0.151 0.000 0.876 19 E CB 0.470 30.233 29.700 0.105 0.000 0.885 19 E HN 0.074 nan 8.360 nan 0.000 0.500 20 S N 1.096 116.897 115.700 0.168 0.000 2.721 20 S HA 0.251 4.721 4.470 -0.000 0.000 0.264 20 S C -0.684 173.805 174.600 -0.186 0.000 1.161 20 S CA -0.807 57.473 58.200 0.134 0.000 1.113 20 S CB 0.747 64.083 63.200 0.228 0.000 1.079 20 S HN 0.154 nan 8.310 nan 0.000 0.479 21 R N 2.672 123.142 120.500 -0.050 0.000 2.332 21 R HA 0.510 4.850 4.340 -0.000 0.000 0.306 21 R C -1.038 175.241 176.300 -0.036 0.000 1.117 21 R CA -0.689 55.294 56.100 -0.194 0.000 1.108 21 R CB 0.401 30.662 30.300 -0.065 0.000 1.126 21 R HN 0.701 nan 8.270 nan 0.000 0.548 22 W N 2.129 123.365 121.300 -0.107 0.000 3.425 22 W HA 0.274 4.934 4.660 -0.000 0.000 0.318 22 W C -1.749 174.718 176.519 -0.088 0.000 1.201 22 W CA -1.763 55.538 57.345 -0.074 0.000 1.212 22 W CB 0.011 29.420 29.460 -0.085 0.000 1.355 22 W HN 0.275 nan 8.180 nan 0.000 0.515 23 Y N 2.657 123.064 120.300 0.178 0.000 2.281 23 Y HA 0.560 5.110 4.550 -0.000 0.000 0.337 23 Y C 0.178 176.250 175.900 0.287 0.000 1.304 23 Y CA 1.413 59.586 58.100 0.122 0.000 1.465 23 Y CB 0.999 39.499 38.460 0.067 0.000 1.350 23 Y HN 0.819 nan 8.280 nan 0.000 0.575 24 A N 0.985 123.275 122.820 -0.884 0.000 2.343 24 A HA 0.644 4.964 4.320 -0.000 0.000 0.296 24 A C -0.830 176.519 177.584 -0.392 0.000 1.020 24 A CA -0.278 51.581 52.037 -0.296 0.000 0.579 24 A CB 0.017 19.093 19.000 0.127 0.000 1.441 24 A HN 1.671 nan 8.150 nan 0.000 0.552 25 G N -1.247 107.572 108.800 0.032 0.000 2.368 25 G HA2 0.602 4.562 3.960 -0.000 0.000 0.293 25 G HA3 0.602 4.562 3.960 -0.000 0.000 0.293 25 G C 0.110 175.078 174.900 0.113 0.000 1.467 25 G CA 0.715 45.861 45.100 0.077 0.000 0.804 25 G HN 1.591 nan 8.290 nan 0.000 0.535 26 K N -0.162 120.274 120.400 0.059 0.000 4.362 26 K HA -0.370 3.950 4.320 -0.000 0.000 0.360 26 K C 1.749 178.390 176.600 0.068 0.000 0.683 26 K CA 2.394 58.706 56.287 0.043 0.000 1.248 26 K CB -1.244 31.282 32.500 0.044 0.000 0.915 26 K HN 0.625 nan 8.250 nan 0.000 0.740 27 K N 1.690 122.147 120.400 0.094 0.000 2.296 27 K HA -0.005 4.315 4.320 -0.000 0.000 0.200 27 K C 2.506 179.238 176.600 0.219 0.000 1.048 27 K CA 1.330 57.694 56.287 0.129 0.000 0.966 27 K CB 0.036 32.602 32.500 0.110 0.000 0.754 27 K HN 0.439 nan 8.250 nan 0.000 0.466 28 Q N -0.628 119.287 119.800 0.192 0.000 2.263 28 Q HA -0.006 4.334 4.340 -0.000 0.000 0.196 28 Q C 1.518 177.646 176.000 0.212 0.000 0.965 28 Q CA 0.317 56.253 55.803 0.221 0.000 0.851 28 Q CB -0.385 28.426 28.738 0.121 0.000 0.948 28 Q HN 0.175 nan 8.270 nan 0.000 0.516 29 Y N 2.797 123.146 120.300 0.083 0.000 2.226 29 Y HA -0.446 4.104 4.550 -0.000 0.000 0.259 29 Y C 2.524 178.483 175.900 0.098 0.000 1.310 29 Y CA 2.754 60.932 58.100 0.131 0.000 1.067 29 Y CB -0.076 38.410 38.460 0.043 0.000 0.876 29 Y HN 0.138 nan 8.280 nan 0.000 0.519 30 R N -1.233 119.410 120.500 0.238 0.000 2.115 30 R HA -0.161 4.179 4.340 -0.000 0.000 0.230 30 R C 1.750 178.034 176.300 -0.027 0.000 1.111 30 R CA 1.851 57.990 56.100 0.066 0.000 0.976 30 R CB -0.836 29.388 30.300 -0.126 0.000 0.870 30 R HN 0.469 nan 8.270 nan 0.000 0.445 31 H N 0.741 119.857 119.070 0.077 0.000 2.372 31 H HA 0.034 4.590 4.556 -0.000 0.000 0.301 31 H C 2.042 177.345 175.328 -0.041 0.000 1.065 31 H CA 1.099 57.156 56.048 0.015 0.000 1.364 31 H CB -0.035 29.725 29.762 -0.003 0.000 1.406 31 H HN 0.182 nan 8.280 nan 0.000 0.521 32 L N 0.922 122.167 121.223 0.038 0.000 2.551 32 L HA -0.041 4.299 4.340 -0.000 0.000 0.228 32 L C 1.994 178.710 176.870 -0.256 0.000 1.153 32 L CA 0.317 55.017 54.840 -0.235 0.000 0.851 32 L CB 0.064 41.869 42.059 -0.423 0.000 0.959 32 L HN 0.161 nan 8.230 nan 0.000 0.451 33 L N -1.779 119.464 121.223 0.033 0.000 2.445 33 L HA -0.013 4.327 4.340 -0.000 0.000 0.207 33 L C 2.132 179.069 176.870 0.111 0.000 1.053 33 L CA 0.384 55.333 54.840 0.181 0.000 0.841 33 L CB 0.092 42.324 42.059 0.288 0.000 1.074 33 L HN 0.140 nan 8.230 nan 0.000 0.479 34 L N 0.461 121.734 121.223 0.083 0.000 2.081 34 L HA -0.293 4.047 4.340 -0.000 0.000 0.212 34 L C 2.296 179.191 176.870 0.042 0.000 1.080 34 L CA 1.981 56.860 54.840 0.064 0.000 0.754 34 L CB -0.104 41.992 42.059 0.062 0.000 0.893 34 L HN 0.479 nan 8.230 nan 0.000 0.433 35 E N 0.070 120.279 120.200 0.014 0.000 2.012 35 E HA -0.303 4.047 4.350 -0.000 0.000 0.197 35 E C 1.684 178.281 176.600 -0.005 0.000 1.007 35 E CA 2.030 58.419 56.400 -0.018 0.000 0.816 35 E CB -0.029 29.623 29.700 -0.079 0.000 0.762 35 E HN 0.453 nan 8.360 nan 0.000 0.451 36 D N -0.017 120.383 120.400 0.001 0.000 2.200 36 D HA -0.228 4.412 4.640 -0.000 0.000 0.192 36 D C 2.025 178.361 176.300 0.060 0.000 1.008 36 D CA 1.418 55.448 54.000 0.050 0.000 0.872 36 D CB -0.339 40.551 40.800 0.151 0.000 0.923 36 D HN 0.178 nan 8.370 nan 0.000 0.447 37 Q N -0.274 119.564 119.800 0.062 0.000 2.167 37 Q HA 0.016 4.356 4.340 -0.000 0.000 0.202 37 Q C 2.070 178.092 176.000 0.035 0.000 0.970 37 Q CA 0.893 56.728 55.803 0.054 0.000 0.855 37 Q CB 0.066 28.837 28.738 0.055 0.000 0.911 37 Q HN 0.164 nan 8.270 nan 0.000 0.438 38 R N -0.060 120.456 120.500 0.026 0.000 2.073 38 R HA -0.059 4.281 4.340 -0.000 0.000 0.234 38 R C 2.245 178.553 176.300 0.014 0.000 1.134 38 R CA 1.013 57.123 56.100 0.016 0.000 0.952 38 R CB -0.815 29.490 30.300 0.009 0.000 0.850 38 R HN 0.351 nan 8.270 nan 0.000 0.433 39 I N 0.848 121.426 120.570 0.013 0.000 2.032 39 I HA -0.354 3.816 4.170 -0.000 0.000 0.231 39 I C 2.622 178.753 176.117 0.024 0.000 1.035 39 I CA 1.535 62.844 61.300 0.014 0.000 1.312 39 I CB -0.455 37.554 38.000 0.015 0.000 1.041 39 I HN 0.157 nan 8.210 nan 0.000 0.390 40 R N 0.695 121.216 120.500 0.036 0.000 2.153 40 R HA -0.219 4.121 4.340 -0.000 0.000 0.252 40 R C 2.291 178.607 176.300 0.027 0.000 1.158 40 R CA 1.577 57.701 56.100 0.039 0.000 0.975 40 R CB -1.066 29.264 30.300 0.050 0.000 0.871 40 R HN 0.628 nan 8.270 nan 0.000 0.450 41 G N 1.428 110.242 108.800 0.022 0.000 2.553 41 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.218 41 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.218 41 G C 1.431 176.335 174.900 0.008 0.000 1.195 41 G CA 0.924 46.032 45.100 0.013 0.000 0.779 41 G HN 0.175 nan 8.290 nan 0.000 0.577 42 L N 0.209 121.439 121.223 0.010 0.000 2.027 42 L HA -0.020 4.320 4.340 -0.000 0.000 0.206 42 L C 3.007 179.886 176.870 0.015 0.000 1.074 42 L CA 0.629 55.475 54.840 0.010 0.000 0.745 42 L CB -0.557 41.507 42.059 0.009 0.000 0.898 42 L HN 0.217 nan 8.230 nan 0.000 0.433 43 L N -0.404 120.831 121.223 0.020 0.000 2.021 43 L HA -0.264 4.076 4.340 -0.000 0.000 0.215 43 L C 2.427 179.316 176.870 0.032 0.000 1.074 43 L CA 1.671 56.528 54.840 0.028 0.000 0.760 43 L CB -0.831 41.248 42.059 0.035 0.000 0.889 43 L HN 0.357 nan 8.230 nan 0.000 0.433 44 E N -0.164 120.047 120.200 0.019 0.000 2.152 44 E HA -0.140 4.210 4.350 -0.000 0.000 0.192 44 E C 2.172 178.760 176.600 -0.020 0.000 0.983 44 E CA 0.464 56.863 56.400 -0.000 0.000 0.818 44 E CB 0.061 29.748 29.700 -0.022 0.000 0.758 44 E HN 0.263 nan 8.360 nan 0.000 0.467 45 K N 0.615 121.008 120.400 -0.012 0.000 2.288 45 K HA -0.061 4.259 4.320 -0.000 0.000 0.201 45 K C 1.605 178.219 176.600 0.023 0.000 1.048 45 K CA 0.878 57.157 56.287 -0.013 0.000 0.956 45 K CB 0.248 32.743 32.500 -0.008 0.000 0.746 45 K HN 0.152 nan 8.250 nan 0.000 0.461 46 E N 0.085 120.308 120.200 0.038 0.000 2.098 46 E HA 0.040 4.390 4.350 -0.000 0.000 0.196 46 E C 1.267 177.916 176.600 0.083 0.000 0.955 46 E CA 0.031 56.462 56.400 0.052 0.000 0.936 46 E CB -0.371 29.349 29.700 0.034 0.000 1.054 46 E HN -0.032 nan 8.360 nan 0.000 0.482 47 L N 2.825 124.090 121.223 0.071 0.000 3.668 47 L HA -0.141 4.199 4.340 -0.000 0.000 0.273 47 L C 1.599 178.553 176.870 0.139 0.000 1.205 47 L CA 0.661 55.548 54.840 0.078 0.000 0.924 47 L CB -1.856 40.239 42.059 0.060 0.000 1.297 47 L HN 0.210 nan 8.230 nan 0.000 0.418 48 Y N 1.356 121.650 120.300 -0.011 0.000 2.089 48 Y HA -0.293 4.257 4.550 -0.000 0.000 0.282 48 Y C 2.649 178.536 175.900 -0.021 0.000 1.139 48 Y CA 1.366 59.455 58.100 -0.019 0.000 1.123 48 Y CB -0.648 37.798 38.460 -0.023 0.000 0.980 48 Y HN 0.453 nan 8.280 nan 0.000 0.493 49 S N 0.369 115.992 115.700 -0.129 0.000 2.465 49 S HA -0.126 4.344 4.470 -0.000 0.000 0.241 49 S C 2.136 176.665 174.600 -0.118 0.000 1.000 49 S CA 0.841 58.901 58.200 -0.233 0.000 0.964 49 S CB -0.956 62.153 63.200 -0.152 0.000 0.763 49 S HN 0.502 nan 8.310 nan 0.000 0.512 50 A N 1.636 124.433 122.820 -0.037 0.000 1.968 50 A HA 0.472 4.792 4.320 -0.000 0.000 0.217 50 A C 1.571 179.149 177.584 -0.009 0.000 1.169 50 A CA 0.668 52.697 52.037 -0.014 0.000 0.638 50 A CB -1.139 17.869 19.000 0.013 0.000 0.812 50 A HN 1.704 nan 8.150 nan 0.000 0.446 51 G N -0.021 108.785 108.800 0.010 0.000 2.963 51 G HA2 -0.011 3.949 3.960 -0.000 0.000 0.262 51 G HA3 -0.011 3.949 3.960 -0.000 0.000 0.262 51 G C -0.163 174.772 174.900 0.060 0.000 1.043 51 G CA -0.178 44.937 45.100 0.026 0.000 1.223 51 G HN 1.333 nan 8.290 nan 0.000 0.574 52 L N -0.254 121.026 121.223 0.095 0.000 2.467 52 L HA 0.753 5.093 4.340 -0.000 0.000 0.270 52 L C 1.071 177.981 176.870 0.067 0.000 1.205 52 L CA 0.276 55.167 54.840 0.085 0.000 0.828 52 L CB 1.257 43.367 42.059 0.085 0.000 1.101 52 L HN 0.957 nan 8.230 nan 0.000 0.479 53 A N 1.914 124.775 122.820 0.070 0.000 2.414 53 A HA 0.367 4.687 4.320 -0.000 0.000 0.165 53 A C 0.531 178.128 177.584 0.021 0.000 1.718 53 A CA -0.177 51.884 52.037 0.040 0.000 1.268 53 A CB 0.471 19.494 19.000 0.039 0.000 1.547 53 A HN 0.804 nan 8.150 nan 0.000 0.462 54 R N -1.003 119.529 120.500 0.053 0.000 2.739 54 R HA 0.467 4.807 4.340 -0.000 0.000 0.266 54 R C -2.360 174.018 176.300 0.130 0.000 1.044 54 R CA -0.254 55.862 56.100 0.027 0.000 0.885 54 R CB 1.552 31.764 30.300 -0.147 0.000 1.260 54 R HN 0.097 nan 8.270 nan 0.000 0.477 55 V N 3.067 123.051 119.914 0.117 0.000 2.383 55 V HA 0.206 4.326 4.120 -0.000 0.000 0.261 55 V C -1.007 175.176 176.094 0.148 0.000 0.987 55 V CA -0.790 61.597 62.300 0.144 0.000 0.853 55 V CB 0.967 32.851 31.823 0.102 0.000 1.095 55 V HN 0.697 nan 8.190 nan 0.000 0.461 56 D N 3.054 123.568 120.400 0.191 0.000 2.443 56 D HA 0.356 4.996 4.640 -0.000 0.000 0.239 56 D C -0.086 176.308 176.300 0.156 0.000 1.136 56 D CA 0.720 54.825 54.000 0.175 0.000 0.879 56 D CB 1.054 41.979 40.800 0.208 0.000 1.195 56 D HN 0.368 nan 8.370 nan 0.000 0.443 57 I N 2.106 122.783 120.570 0.178 0.000 2.542 57 I HA 0.126 4.296 4.170 -0.000 0.000 0.278 57 I C 0.051 176.315 176.117 0.245 0.000 1.069 57 I CA -0.451 60.953 61.300 0.174 0.000 1.100 57 I CB 1.011 39.116 38.000 0.176 0.000 1.204 57 I HN 0.205 nan 8.210 nan 0.000 0.470 58 E N 5.606 125.905 120.200 0.165 0.000 2.280 58 E HA 0.648 4.998 4.350 -0.000 0.000 0.264 58 E C -0.490 176.162 176.600 0.086 0.000 1.064 58 E CA -0.755 55.752 56.400 0.179 0.000 0.900 58 E CB 1.761 31.533 29.700 0.120 0.000 1.123 58 E HN 0.421 nan 8.360 nan 0.000 0.418 59 R N -0.646 119.912 120.500 0.097 0.000 2.733 59 R HA 0.592 4.932 4.340 -0.000 0.000 0.272 59 R C -0.665 175.658 176.300 0.039 0.000 1.029 59 R CA -0.382 55.712 56.100 -0.009 0.000 0.888 59 R CB 1.683 31.865 30.300 -0.198 0.000 1.251 59 R HN 0.577 nan 8.270 nan 0.000 0.464 60 A N -0.140 122.680 122.820 -0.001 0.000 2.004 60 A HA 0.620 4.940 4.320 -0.000 0.000 0.175 60 A C -0.859 176.725 177.584 0.000 0.000 1.902 60 A CA 0.703 52.752 52.037 0.021 0.000 1.457 60 A CB 0.888 19.899 19.000 0.018 0.000 1.593 60 A HN 1.022 nan 8.150 nan 0.000 0.363 61 A N 0.128 122.929 122.820 -0.030 0.000 2.015 61 A HA 0.432 4.752 4.320 -0.000 0.000 0.261 61 A C -0.845 176.710 177.584 -0.047 0.000 0.944 61 A CA 0.010 52.024 52.037 -0.038 0.000 0.744 61 A CB -0.628 18.362 19.000 -0.016 0.000 0.796 61 A HN 0.579 nan 8.150 nan 0.000 0.335 62 D N 1.181 121.543 120.400 -0.063 0.000 2.781 62 D HA -0.184 4.456 4.640 -0.000 0.000 0.225 62 D C 0.002 176.272 176.300 -0.050 0.000 1.177 62 D CA 1.884 55.848 54.000 -0.060 0.000 0.620 62 D CB -0.631 40.142 40.800 -0.046 0.000 1.038 62 D HN 0.554 nan 8.370 nan 0.000 0.415 63 N N -0.063 118.605 118.700 -0.054 0.000 2.732 63 N HA 0.068 4.808 4.740 -0.000 0.000 0.230 63 N C -0.061 175.422 175.510 -0.046 0.000 1.487 63 N CA -0.171 52.854 53.050 -0.041 0.000 0.765 63 N CB 1.141 39.612 38.487 -0.027 0.000 1.384 63 N HN -0.138 nan 8.380 nan 0.000 0.530 64 V N 0.379 120.254 119.914 -0.064 0.000 3.484 64 V HA 0.202 4.322 4.120 -0.000 0.000 0.304 64 V C 1.572 177.645 176.094 -0.035 0.000 1.116 64 V CA 0.434 62.691 62.300 -0.071 0.000 1.187 64 V CB 0.708 32.477 31.823 -0.089 0.000 1.062 64 V HN 0.464 nan 8.190 nan 0.000 0.489 65 A N 1.223 124.032 122.820 -0.018 0.000 2.453 65 A HA 0.605 4.925 4.320 -0.000 0.000 0.225 65 A C 0.555 178.146 177.584 0.012 0.000 2.127 65 A CA 0.647 52.689 52.037 0.008 0.000 0.864 65 A CB -0.166 18.856 19.000 0.036 0.000 1.440 65 A HN 1.572 nan 8.150 nan 0.000 0.566 66 V N 0.214 120.148 119.914 0.033 0.000 3.411 66 V HA -0.132 3.988 4.120 -0.000 0.000 0.484 66 V C -0.387 175.726 176.094 0.031 0.000 0.682 66 V CA 0.832 63.155 62.300 0.039 0.000 2.023 66 V CB -2.082 29.753 31.823 0.019 0.000 2.468 66 V HN 0.751 nan 8.190 nan 0.000 0.502 67 T N 4.695 119.280 114.554 0.052 0.000 3.504 67 T HA 0.337 4.688 4.350 -0.000 0.000 0.286 67 T C 0.018 174.711 174.700 -0.012 0.000 1.530 67 T CA -0.348 61.750 62.100 -0.002 0.000 1.652 67 T CB 0.925 69.796 68.868 0.004 0.000 0.895 67 T HN 0.673 nan 8.240 nan 0.000 0.674 68 V N 3.706 123.627 119.914 0.013 0.000 2.681 68 V HA -0.045 4.075 4.120 -0.000 0.000 0.306 68 V C 0.606 176.687 176.094 -0.022 0.000 1.077 68 V CA 0.442 62.774 62.300 0.053 0.000 1.224 68 V CB -0.237 31.607 31.823 0.034 0.000 0.879 68 V HN 0.670 nan 8.190 nan 0.000 0.494 69 H N 3.769 122.856 119.070 0.028 0.000 2.476 69 H HA 0.618 5.174 4.556 -0.000 0.000 0.328 69 H C -0.472 174.868 175.328 0.020 0.000 1.073 69 H CA -0.509 55.553 56.048 0.023 0.000 1.229 69 H CB 1.840 31.618 29.762 0.026 0.000 1.432 69 H HN 0.470 nan 8.280 nan 0.000 0.477 70 V N 0.757 120.728 119.914 0.095 0.000 3.102 70 V HA 0.382 4.502 4.120 -0.000 0.000 0.312 70 V C 0.783 176.902 176.094 0.042 0.000 1.135 70 V CA -0.673 61.663 62.300 0.060 0.000 1.022 70 V CB 1.625 33.466 31.823 0.030 0.000 1.056 70 V HN 0.837 nan 8.190 nan 0.000 0.436 71 A N 0.560 123.395 122.820 0.026 0.000 1.943 71 A HA 0.202 4.522 4.320 -0.000 0.000 0.213 71 A C 1.017 178.601 177.584 0.001 0.000 1.181 71 A CA 0.648 52.692 52.037 0.012 0.000 0.653 71 A CB -0.012 18.988 19.000 0.000 0.000 0.833 71 A HN 0.755 nan 8.150 nan 0.000 0.451 72 K N 0.762 121.159 120.400 -0.004 0.000 2.602 72 K HA 0.224 4.544 4.320 -0.000 0.000 0.201 72 K C -2.279 174.316 176.600 -0.008 0.000 1.070 72 K CA -1.731 54.550 56.287 -0.011 0.000 1.026 72 K CB 1.277 33.764 32.500 -0.022 0.000 1.534 72 K HN 0.212 nan 8.250 nan 0.000 0.560 73 P HA -0.228 nan 4.420 nan 0.000 0.220 73 P C 1.208 178.502 177.300 -0.010 0.000 1.144 73 P CA 1.238 64.333 63.100 -0.009 0.000 0.800 73 P CB 0.350 32.043 31.700 -0.012 0.000 0.772 74 G N 1.118 109.912 108.800 -0.010 0.000 2.524 74 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.215 74 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.215 74 G C 1.683 176.577 174.900 -0.010 0.000 1.239 74 G CA 1.614 46.708 45.100 -0.010 0.000 0.798 74 G HN 0.151 nan 8.290 nan 0.000 0.557 75 V N 0.868 120.775 119.914 -0.012 0.000 2.357 75 V HA -0.275 3.845 4.120 -0.000 0.000 0.257 75 V C 2.886 178.977 176.094 -0.005 0.000 1.082 75 V CA 1.876 64.169 62.300 -0.012 0.000 1.078 75 V CB -1.186 30.626 31.823 -0.018 0.000 0.663 75 V HN 0.235 nan 8.190 nan 0.000 0.455 76 V N -0.216 119.696 119.914 -0.003 0.000 2.221 76 V HA -0.207 3.913 4.120 -0.000 0.000 0.240 76 V C 2.318 178.411 176.094 -0.003 0.000 1.041 76 V CA 2.035 64.335 62.300 -0.000 0.000 0.991 76 V CB -0.632 31.191 31.823 -0.001 0.000 0.634 76 V HN 0.317 nan 8.190 nan 0.000 0.450 77 I N 0.304 120.870 120.570 -0.007 0.000 2.094 77 I HA -0.173 3.997 4.170 -0.000 0.000 0.236 77 I C 1.352 177.465 176.117 -0.006 0.000 1.016 77 I CA 2.502 63.797 61.300 -0.008 0.000 1.294 77 I CB -1.941 36.053 38.000 -0.009 0.000 1.006 77 I HN 0.683 nan 8.210 nan 0.000 0.397 78 G N 0.365 109.162 108.800 -0.006 0.000 2.352 78 G HA2 -0.115 3.845 3.960 -0.000 0.000 0.324 78 G HA3 -0.115 3.845 3.960 -0.000 0.000 0.324 78 G C -0.199 174.697 174.900 -0.006 0.000 1.249 78 G CA -0.262 44.834 45.100 -0.006 0.000 1.053 78 G HN 0.604 nan 8.290 nan 0.000 0.492 79 R N 0.502 120.999 120.500 -0.005 0.000 2.248 79 R HA 0.497 4.837 4.340 -0.000 0.000 0.337 79 R C 1.261 177.558 176.300 -0.005 0.000 1.085 79 R CA 0.588 56.685 56.100 -0.005 0.000 0.934 79 R CB 0.510 30.807 30.300 -0.005 0.000 1.034 79 R HN 2.594 nan 8.270 nan 0.000 0.465 80 G N 1.979 110.776 108.800 -0.006 0.000 2.257 80 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.267 80 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.267 80 G C 0.742 175.639 174.900 -0.006 0.000 0.984 80 G CA 0.227 45.324 45.100 -0.006 0.000 0.626 80 G HN 1.631 nan 8.290 nan 0.000 0.540 81 G N -0.598 108.198 108.800 -0.006 0.000 2.157 81 G HA2 0.193 4.153 3.960 -0.000 0.000 0.118 81 G HA3 0.193 4.153 3.960 -0.000 0.000 0.118 81 G C 0.519 175.415 174.900 -0.006 0.000 1.032 81 G CA 1.125 46.221 45.100 -0.006 0.000 0.697 81 G HN 1.729 nan 8.290 nan 0.000 0.495 82 E N 0.616 120.813 120.200 -0.005 0.000 2.158 82 E HA 0.042 4.392 4.350 -0.000 0.000 0.191 82 E C 2.050 178.648 176.600 -0.004 0.000 0.982 82 E CA 1.246 57.643 56.400 -0.004 0.000 0.823 82 E CB -0.174 29.523 29.700 -0.004 0.000 0.766 82 E HN 0.547 nan 8.360 nan 0.000 0.468 83 R N 0.502 121.000 120.500 -0.003 0.000 2.075 83 R HA 0.113 4.453 4.340 -0.000 0.000 0.226 83 R C 2.302 178.600 176.300 -0.002 0.000 1.114 83 R CA 1.149 57.248 56.100 -0.002 0.000 0.972 83 R CB -0.415 29.884 30.300 -0.001 0.000 0.869 83 R HN 0.405 nan 8.270 nan 0.000 0.437 84 I N 1.169 121.736 120.570 -0.004 0.000 3.164 84 I HA -0.183 3.987 4.170 -0.000 0.000 0.278 84 I C 1.671 177.785 176.117 -0.005 0.000 1.320 84 I CA 0.746 62.043 61.300 -0.005 0.000 1.422 84 I CB -0.043 37.953 38.000 -0.007 0.000 1.066 84 I HN 0.156 nan 8.210 nan 0.000 0.503 85 R N 0.028 120.525 120.500 -0.005 0.000 2.103 85 R HA 0.028 4.368 4.340 -0.000 0.000 0.212 85 R C 1.830 178.128 176.300 -0.004 0.000 1.107 85 R CA 1.639 57.736 56.100 -0.005 0.000 1.025 85 R CB -0.809 29.488 30.300 -0.005 0.000 0.929 85 R HN 0.201 nan 8.270 nan 0.000 0.456 86 V N 1.823 121.736 119.914 -0.003 0.000 2.237 86 V HA -0.244 3.876 4.120 -0.000 0.000 0.245 86 V C 2.402 178.495 176.094 -0.001 0.000 1.046 86 V CA 2.141 64.440 62.300 -0.002 0.000 1.007 86 V CB -0.755 31.068 31.823 -0.000 0.000 0.638 86 V HN 0.232 nan 8.190 nan 0.000 0.445 87 L N -0.415 120.807 121.223 -0.000 0.000 1.955 87 L HA -0.213 4.127 4.340 -0.000 0.000 0.213 87 L C 2.747 179.615 176.870 -0.002 0.000 1.072 87 L CA 2.143 56.984 54.840 0.001 0.000 0.755 87 L CB -0.792 41.269 42.059 0.003 0.000 0.888 87 L HN 0.178 nan 8.230 nan 0.000 0.432 88 R N -0.111 120.387 120.500 -0.004 0.000 2.204 88 R HA -0.261 4.079 4.340 -0.000 0.000 0.253 88 R C 2.183 178.478 176.300 -0.008 0.000 1.172 88 R CA 1.992 58.088 56.100 -0.006 0.000 0.994 88 R CB -0.080 30.215 30.300 -0.007 0.000 0.874 88 R HN 0.474 nan 8.270 nan 0.000 0.462 89 E N -0.471 119.724 120.200 -0.007 0.000 2.099 89 E HA -0.112 4.238 4.350 -0.000 0.000 0.191 89 E C 1.569 178.165 176.600 -0.007 0.000 0.962 89 E CA 0.210 56.605 56.400 -0.008 0.000 0.826 89 E CB 0.101 29.797 29.700 -0.007 0.000 0.788 89 E HN 0.150 nan 8.360 nan 0.000 0.461 90 E N 1.176 121.373 120.200 -0.005 0.000 2.273 90 E HA -0.204 4.146 4.350 -0.000 0.000 0.198 90 E C 2.163 178.760 176.600 -0.006 0.000 1.002 90 E CA 0.692 57.090 56.400 -0.004 0.000 0.828 90 E CB -0.189 29.511 29.700 -0.001 0.000 0.747 90 E HN 0.432 nan 8.360 nan 0.000 0.491 91 L N -0.256 120.963 121.223 -0.007 0.000 2.005 91 L HA -0.105 4.235 4.340 -0.000 0.000 0.207 91 L C 2.225 179.086 176.870 -0.015 0.000 1.072 91 L CA 1.995 56.829 54.840 -0.010 0.000 0.744 91 L CB -0.377 41.675 42.059 -0.011 0.000 0.895 91 L HN 0.026 nan 8.230 nan 0.000 0.433 92 A N -0.725 122.085 122.820 -0.016 0.000 2.119 92 A HA -0.077 4.243 4.320 -0.000 0.000 0.217 92 A C 1.933 179.506 177.584 -0.018 0.000 1.153 92 A CA 0.812 52.837 52.037 -0.020 0.000 0.692 92 A CB -0.361 18.627 19.000 -0.020 0.000 0.799 92 A HN 0.364 nan 8.150 nan 0.000 0.458 93 K N -0.619 119.772 120.400 -0.014 0.000 2.551 93 K HA 0.219 4.539 4.320 -0.000 0.000 0.192 93 K C 1.019 177.612 176.600 -0.012 0.000 1.027 93 K CA 0.316 56.596 56.287 -0.012 0.000 1.059 93 K CB 0.016 32.511 32.500 -0.009 0.000 0.831 93 K HN 0.622 nan 8.250 nan 0.000 0.508 94 L N -0.648 120.566 121.223 -0.015 0.000 2.758 94 L HA 0.089 4.429 4.340 -0.000 0.000 0.234 94 L C -0.073 176.784 176.870 -0.022 0.000 1.049 94 L CA 0.376 55.207 54.840 -0.015 0.000 0.908 94 L CB 0.863 42.915 42.059 -0.012 0.000 1.362 94 L HN 0.019 nan 8.230 nan 0.000 0.499 95 T N -3.288 111.249 114.554 -0.028 0.000 2.963 95 T HA 0.373 4.723 4.350 -0.000 0.000 0.328 95 T C 0.996 175.672 174.700 -0.039 0.000 1.048 95 T CA -0.114 61.962 62.100 -0.040 0.000 1.033 95 T CB 1.203 70.040 68.868 -0.051 0.000 1.010 95 T HN 0.165 nan 8.240 nan 0.000 0.469 96 G N 2.862 111.639 108.800 -0.038 0.000 2.499 96 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.221 96 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.221 96 G C 1.530 176.406 174.900 -0.040 0.000 1.109 96 G CA 0.299 45.378 45.100 -0.035 0.000 0.749 96 G HN 0.696 nan 8.290 nan 0.000 0.568 97 K N 0.279 120.649 120.400 -0.051 0.000 2.296 97 K HA -0.248 4.072 4.320 -0.000 0.000 0.206 97 K C 0.920 177.490 176.600 -0.050 0.000 1.042 97 K CA 1.133 57.384 56.287 -0.059 0.000 0.934 97 K CB -0.489 31.964 32.500 -0.079 0.000 0.727 97 K HN 0.545 nan 8.250 nan 0.000 0.480 98 N N -0.286 118.390 118.700 -0.041 0.000 2.413 98 N HA -0.169 4.571 4.740 -0.000 0.000 0.282 98 N C -1.254 174.235 175.510 -0.036 0.000 1.368 98 N CA 0.782 53.812 53.050 -0.033 0.000 0.627 98 N CB -0.827 37.642 38.487 -0.030 0.000 0.899 98 N HN 0.038 nan 8.380 nan 0.000 0.517 99 V N 2.153 122.047 119.914 -0.032 0.000 2.962 99 V HA 0.958 5.078 4.120 -0.000 0.000 0.313 99 V C 0.844 176.925 176.094 -0.022 0.000 1.099 99 V CA 0.330 62.611 62.300 -0.031 0.000 0.971 99 V CB 1.733 33.533 31.823 -0.039 0.000 1.028 99 V HN 0.821 nan 8.190 nan 0.000 0.430 100 A N 4.462 127.271 122.820 -0.018 0.000 2.398 100 A HA 0.770 5.090 4.320 -0.000 0.000 0.264 100 A C 0.092 177.670 177.584 -0.011 0.000 1.564 100 A CA 0.241 52.270 52.037 -0.013 0.000 0.828 100 A CB 0.054 19.048 19.000 -0.010 0.000 1.444 100 A HN 1.799 nan 8.150 nan 0.000 0.565 101 L N -0.273 120.944 121.223 -0.010 0.000 2.986 101 L HA 0.099 4.439 4.340 -0.000 0.000 0.224 101 L C -1.047 175.813 176.870 -0.016 0.000 1.096 101 L CA -0.493 54.342 54.840 -0.009 0.000 1.139 101 L CB -0.316 41.739 42.059 -0.008 0.000 1.347 101 L HN 0.781 nan 8.230 nan 0.000 0.651 102 N N 0.622 119.308 118.700 -0.022 0.000 2.317 102 N HA 0.519 5.259 4.740 -0.000 0.000 0.245 102 N C -0.641 174.834 175.510 -0.059 0.000 1.294 102 N CA -0.181 52.846 53.050 -0.038 0.000 0.924 102 N CB 1.892 40.353 38.487 -0.043 0.000 1.186 102 N HN 0.136 nan 8.380 nan 0.000 0.495 103 V N 1.094 120.961 119.914 -0.079 0.000 2.610 103 V HA 0.150 4.270 4.120 -0.000 0.000 0.288 103 V C -0.584 175.435 176.094 -0.124 0.000 1.055 103 V CA -0.603 61.638 62.300 -0.098 0.000 0.902 103 V CB 1.630 33.421 31.823 -0.052 0.000 1.030 103 V HN 0.529 nan 8.190 nan 0.000 0.448 104 Q N 2.365 122.030 119.800 -0.225 0.000 2.214 104 Q HA 0.532 4.872 4.340 -0.000 0.000 0.251 104 Q C -0.371 175.574 176.000 -0.092 0.000 0.936 104 Q CA -0.524 55.167 55.803 -0.186 0.000 0.894 104 Q CB 2.712 31.264 28.738 -0.310 0.000 1.252 104 Q HN 0.753 nan 8.270 nan 0.000 0.448 105 E N 0.982 121.165 120.200 -0.027 0.000 2.242 105 E HA 0.261 4.611 4.350 -0.000 0.000 0.275 105 E C -1.155 175.472 176.600 0.045 0.000 1.002 105 E CA -0.574 55.831 56.400 0.008 0.000 0.841 105 E CB 1.331 31.032 29.700 0.002 0.000 1.109 105 E HN 0.279 nan 8.360 nan 0.000 0.394 106 V N 4.474 124.420 119.914 0.052 0.000 2.408 106 V HA 0.018 4.138 4.120 -0.000 0.000 0.267 106 V C -0.543 175.572 176.094 0.035 0.000 1.047 106 V CA -0.482 61.854 62.300 0.060 0.000 0.937 106 V CB 0.861 32.716 31.823 0.053 0.000 0.999 106 V HN 0.621 nan 8.190 nan 0.000 0.472 107 Q N 4.753 124.574 119.800 0.034 0.000 2.431 107 Q HA 0.293 4.633 4.340 -0.000 0.000 0.234 107 Q C 0.277 176.285 176.000 0.013 0.000 1.203 107 Q CA 0.210 56.026 55.803 0.020 0.000 0.902 107 Q CB -0.637 28.113 28.738 0.020 0.000 1.455 107 Q HN 0.739 nan 8.270 nan 0.000 0.515 108 N N 1.967 120.673 118.700 0.009 0.000 2.438 108 N HA -0.105 4.635 4.740 -0.000 0.000 0.279 108 N C -2.240 173.273 175.510 0.004 0.000 1.343 108 N CA 0.184 53.236 53.050 0.004 0.000 0.632 108 N CB 0.130 38.618 38.487 0.002 0.000 0.902 108 N HN 0.354 nan 8.380 nan 0.000 0.518 109 P HA -0.041 nan 4.420 nan 0.000 0.239 109 P C 0.345 177.641 177.300 -0.007 0.000 1.184 109 P CA 0.671 63.770 63.100 -0.001 0.000 0.760 109 P CB 0.151 31.848 31.700 -0.005 0.000 0.884 110 N N -0.326 118.371 118.700 -0.005 0.000 2.370 110 N HA 0.127 4.867 4.740 -0.000 0.000 0.198 110 N C 0.838 176.347 175.510 -0.002 0.000 1.156 110 N CA 0.293 53.341 53.050 -0.005 0.000 0.839 110 N CB -0.224 38.262 38.487 -0.002 0.000 0.989 110 N HN 0.183 nan 8.380 nan 0.000 0.468 111 L N -1.122 120.100 121.223 -0.003 0.000 3.439 111 L HA 0.310 4.650 4.340 -0.000 0.000 0.313 111 L C -0.458 176.409 176.870 -0.005 0.000 1.292 111 L CA 0.041 54.880 54.840 -0.001 0.000 1.020 111 L CB 0.637 42.695 42.059 -0.002 0.000 1.424 111 L HN -0.117 nan 8.230 nan 0.000 0.612 112 S N 0.665 116.358 115.700 -0.011 0.000 2.528 112 S HA 0.413 4.883 4.470 -0.000 0.000 0.303 112 S C 1.221 175.799 174.600 -0.037 0.000 1.123 112 S CA -0.009 58.179 58.200 -0.019 0.000 1.138 112 S CB 1.762 64.955 63.200 -0.012 0.000 0.984 112 S HN 0.337 nan 8.310 nan 0.000 0.474 113 A N 5.944 128.734 122.820 -0.051 0.000 1.915 113 A HA -0.119 4.201 4.320 -0.000 0.000 0.220 113 A C -0.550 176.959 177.584 -0.125 0.000 1.198 113 A CA 1.943 53.919 52.037 -0.101 0.000 0.647 113 A CB -1.774 17.135 19.000 -0.151 0.000 0.825 113 A HN 0.538 nan 8.150 nan 0.000 0.456 114 P HA -0.124 nan 4.420 nan 0.000 0.215 114 P C 1.503 178.764 177.300 -0.066 0.000 1.153 114 P CA 0.929 63.977 63.100 -0.086 0.000 0.853 114 P CB -0.117 31.558 31.700 -0.041 0.000 0.788 115 L N -1.114 120.083 121.223 -0.043 0.000 1.988 115 L HA -0.138 4.202 4.340 -0.000 0.000 0.207 115 L C 2.377 179.220 176.870 -0.045 0.000 1.071 115 L CA 1.370 56.192 54.840 -0.030 0.000 0.744 115 L CB -1.412 40.637 42.059 -0.018 0.000 0.893 115 L HN -0.164 nan 8.230 nan 0.000 0.433 116 V N 0.382 120.267 119.914 -0.049 0.000 2.317 116 V HA -0.368 3.752 4.120 -0.000 0.000 0.251 116 V C 2.740 178.795 176.094 -0.066 0.000 1.065 116 V CA 1.942 64.212 62.300 -0.049 0.000 1.049 116 V CB -1.431 30.368 31.823 -0.040 0.000 0.651 116 V HN 0.511 nan 8.190 nan 0.000 0.450 117 A N -0.314 122.451 122.820 -0.093 0.000 1.835 117 A HA -0.305 4.015 4.320 -0.000 0.000 0.215 117 A C 2.227 179.743 177.584 -0.113 0.000 1.199 117 A CA 2.150 54.114 52.037 -0.121 0.000 0.615 117 A CB -0.704 18.189 19.000 -0.178 0.000 0.838 117 A HN 0.592 nan 8.150 nan 0.000 0.444 118 Q N -1.154 118.588 119.800 -0.097 0.000 2.152 118 Q HA -0.276 4.064 4.340 -0.000 0.000 0.206 118 Q C 2.281 178.255 176.000 -0.044 0.000 0.985 118 Q CA 1.908 57.680 55.803 -0.051 0.000 0.863 118 Q CB -0.255 28.500 28.738 0.028 0.000 0.904 118 Q HN 0.596 nan 8.270 nan 0.000 0.422 119 R N 0.647 121.112 120.500 -0.058 0.000 2.094 119 R HA -0.170 4.170 4.340 -0.000 0.000 0.239 119 R C 1.914 178.154 176.300 -0.100 0.000 1.137 119 R CA 2.008 58.061 56.100 -0.078 0.000 0.943 119 R CB -0.836 29.424 30.300 -0.067 0.000 0.850 119 R HN 0.144 nan 8.270 nan 0.000 0.433 120 V N 0.925 120.788 119.914 -0.085 0.000 2.453 120 V HA -0.104 4.016 4.120 -0.000 0.000 0.247 120 V C 2.455 178.500 176.094 -0.082 0.000 1.048 120 V CA 1.703 63.955 62.300 -0.080 0.000 1.049 120 V CB -1.088 30.705 31.823 -0.050 0.000 0.672 120 V HN 0.564 nan 8.190 nan 0.000 0.457 121 A N 0.037 122.805 122.820 -0.087 0.000 1.892 121 A HA -0.285 4.035 4.320 -0.000 0.000 0.218 121 A C 2.183 179.724 177.584 -0.071 0.000 1.188 121 A CA 2.179 54.163 52.037 -0.088 0.000 0.631 121 A CB -0.490 18.433 19.000 -0.127 0.000 0.822 121 A HN 0.636 nan 8.150 nan 0.000 0.447 122 E N -0.473 119.684 120.200 -0.072 0.000 2.017 122 E HA -0.238 4.112 4.350 -0.000 0.000 0.193 122 E C 2.354 178.858 176.600 -0.159 0.000 0.997 122 E CA 1.394 57.745 56.400 -0.082 0.000 0.804 122 E CB -0.297 29.348 29.700 -0.091 0.000 0.757 122 E HN 0.713 nan 8.360 nan 0.000 0.448 123 Q N 0.431 120.068 119.800 -0.273 0.000 2.096 123 Q HA -0.230 4.110 4.340 -0.000 0.000 0.208 123 Q C 2.369 178.254 176.000 -0.193 0.000 0.993 123 Q CA 1.544 57.036 55.803 -0.518 0.000 0.862 123 Q CB -0.391 28.021 28.738 -0.542 0.000 0.915 123 Q HN 0.396 nan 8.270 nan 0.000 0.416 124 I N 0.796 121.330 120.570 -0.060 0.000 2.264 124 I HA -0.268 3.902 4.170 -0.000 0.000 0.248 124 I C 2.025 178.177 176.117 0.058 0.000 1.111 124 I CA 1.253 62.584 61.300 0.052 0.000 1.382 124 I CB -0.396 37.630 38.000 0.044 0.000 1.060 124 I HN 0.254 nan 8.210 nan 0.000 0.418 125 E N 0.752 120.951 120.200 -0.000 0.000 2.152 125 E HA -0.140 4.210 4.350 -0.000 0.000 0.192 125 E C 2.073 178.694 176.600 0.035 0.000 0.983 125 E CA 0.650 57.044 56.400 -0.010 0.000 0.818 125 E CB -0.048 29.635 29.700 -0.027 0.000 0.758 125 E HN 0.496 nan 8.360 nan 0.000 0.467 126 R N 0.394 120.936 120.500 0.070 0.000 2.323 126 R HA 0.115 4.455 4.340 -0.000 0.000 0.198 126 R C 0.108 176.591 176.300 0.305 0.000 0.988 126 R CA 0.159 56.367 56.100 0.180 0.000 1.041 126 R CB 0.096 30.520 30.300 0.206 0.000 0.926 126 R HN 0.059 nan 8.270 nan 0.000 0.476 127 R N -1.067 119.603 120.500 0.284 0.000 3.493 127 R HA -0.123 4.217 4.340 -0.000 0.000 0.297 127 R C -1.031 175.443 176.300 0.291 0.000 1.145 127 R CA 0.143 56.394 56.100 0.252 0.000 0.792 127 R CB -2.328 28.066 30.300 0.157 0.000 1.368 127 R HN 0.004 nan 8.270 nan 0.000 0.454 128 F N 1.063 121.039 119.950 0.043 0.000 2.370 128 F HA 0.500 5.027 4.527 0.000 0.000 0.319 128 F C 1.481 177.306 175.800 0.042 0.000 1.129 128 F CA -0.548 57.474 58.000 0.035 0.000 1.109 128 F CB 0.512 39.528 39.000 0.027 0.000 1.262 128 F HN 0.166 nan 8.300 nan 0.000 0.534 129 A N 1.819 124.748 122.820 0.182 0.000 2.484 129 A HA 0.366 4.686 4.320 -0.000 0.000 0.268 129 A C 1.008 178.676 177.584 0.141 0.000 1.114 129 A CA -0.407 51.701 52.037 0.119 0.000 0.780 129 A CB -0.395 18.647 19.000 0.070 0.000 1.061 129 A HN 0.692 nan 8.150 nan 0.000 0.505 130 V N 4.386 124.372 119.914 0.120 0.000 2.219 130 V HA -0.321 3.799 4.120 -0.000 0.000 0.248 130 V C 2.597 178.746 176.094 0.092 0.000 1.053 130 V CA 2.451 64.815 62.300 0.106 0.000 1.009 130 V CB -1.156 30.724 31.823 0.096 0.000 0.636 130 V HN 1.041 nan 8.190 nan 0.000 0.445 131 R N -0.166 120.384 120.500 0.083 0.000 2.119 131 R HA -0.220 4.120 4.340 -0.000 0.000 0.246 131 R C 2.609 178.956 176.300 0.078 0.000 1.146 131 R CA 1.980 58.127 56.100 0.080 0.000 0.962 131 R CB -0.197 30.144 30.300 0.069 0.000 0.863 131 R HN 0.528 nan 8.270 nan 0.000 0.442 132 R N -0.222 120.326 120.500 0.081 0.000 2.096 132 R HA -0.117 4.223 4.340 -0.000 0.000 0.229 132 R C 2.426 178.778 176.300 0.087 0.000 1.134 132 R CA 1.498 57.647 56.100 0.082 0.000 0.917 132 R CB -0.688 29.667 30.300 0.091 0.000 0.832 132 R HN 0.257 nan 8.270 nan 0.000 0.430 133 A N 1.451 124.336 122.820 0.108 0.000 1.940 133 A HA -0.247 4.073 4.320 -0.000 0.000 0.221 133 A C 2.224 179.839 177.584 0.051 0.000 1.190 133 A CA 1.879 53.966 52.037 0.083 0.000 0.647 133 A CB -0.830 18.215 19.000 0.076 0.000 0.821 133 A HN 0.284 nan 8.150 nan 0.000 0.457 134 I N -0.810 119.794 120.570 0.058 0.000 2.133 134 I HA -0.285 3.885 4.170 -0.000 0.000 0.238 134 I C 2.503 178.651 176.117 0.052 0.000 1.074 134 I CA 1.910 63.240 61.300 0.050 0.000 1.342 134 I CB -0.433 37.606 38.000 0.065 0.000 1.053 134 I HN 0.275 nan 8.210 nan 0.000 0.404 135 K N 0.508 120.946 120.400 0.063 0.000 2.074 135 K HA -0.271 4.049 4.320 -0.000 0.000 0.209 135 K C 2.201 178.831 176.600 0.050 0.000 1.048 135 K CA 1.682 58.005 56.287 0.061 0.000 0.926 135 K CB -0.309 32.228 32.500 0.062 0.000 0.713 135 K HN 0.359 nan 8.250 nan 0.000 0.444 136 Q N 0.265 120.094 119.800 0.049 0.000 2.014 136 Q HA -0.214 4.126 4.340 -0.000 0.000 0.207 136 Q C 2.290 178.309 176.000 0.030 0.000 0.993 136 Q CA 1.897 57.725 55.803 0.041 0.000 0.850 136 Q CB -0.319 28.447 28.738 0.047 0.000 0.916 136 Q HN 0.416 nan 8.270 nan 0.000 0.417 137 A N 0.124 122.958 122.820 0.024 0.000 1.884 137 A HA -0.232 4.088 4.320 -0.000 0.000 0.219 137 A C 2.314 179.909 177.584 0.019 0.000 1.197 137 A CA 2.028 54.072 52.037 0.012 0.000 0.637 137 A CB -1.088 17.914 19.000 0.003 0.000 0.827 137 A HN 0.277 nan 8.150 nan 0.000 0.450 138 V N -0.245 119.686 119.914 0.028 0.000 2.392 138 V HA -0.279 3.841 4.120 -0.000 0.000 0.249 138 V C 2.761 178.876 176.094 0.035 0.000 1.059 138 V CA 2.105 64.426 62.300 0.034 0.000 1.051 138 V CB -0.801 31.048 31.823 0.044 0.000 0.658 138 V HN 0.543 nan 8.190 nan 0.000 0.455 139 Q N 0.186 120.007 119.800 0.035 0.000 1.993 139 Q HA -0.170 4.170 4.340 -0.000 0.000 0.202 139 Q C 2.499 178.514 176.000 0.026 0.000 0.984 139 Q CA 1.774 57.597 55.803 0.032 0.000 0.837 139 Q CB -0.388 28.369 28.738 0.032 0.000 0.902 139 Q HN 0.615 nan 8.270 nan 0.000 0.423 140 R N -0.288 120.225 120.500 0.021 0.000 2.136 140 R HA -0.182 4.158 4.340 -0.000 0.000 0.242 140 R C 2.401 178.709 176.300 0.014 0.000 1.131 140 R CA 1.996 58.105 56.100 0.014 0.000 0.937 140 R CB -1.055 29.250 30.300 0.008 0.000 0.863 140 R HN 0.117 nan 8.270 nan 0.000 0.435 141 V N 1.046 120.969 119.914 0.016 0.000 2.287 141 V HA -0.277 3.843 4.120 -0.000 0.000 0.248 141 V C 2.301 178.410 176.094 0.025 0.000 1.053 141 V CA 1.972 64.283 62.300 0.019 0.000 1.027 141 V CB -0.413 31.424 31.823 0.024 0.000 0.646 141 V HN 0.280 nan 8.190 nan 0.000 0.447 142 M N -0.274 119.345 119.600 0.031 0.000 2.319 142 M HA -0.049 4.431 4.480 -0.000 0.000 0.265 142 M C 1.887 178.203 176.300 0.027 0.000 1.068 142 M CA 1.474 56.796 55.300 0.036 0.000 1.118 142 M CB -0.617 32.009 32.600 0.044 0.000 1.395 142 M HN 0.375 nan 8.290 nan 0.000 0.435 143 E N -0.570 119.643 120.200 0.022 0.000 2.502 143 E HA 0.016 4.366 4.350 -0.000 0.000 0.194 143 E C -0.376 176.231 176.600 0.012 0.000 1.062 143 E CA 0.405 56.816 56.400 0.018 0.000 0.867 143 E CB 0.190 29.900 29.700 0.018 0.000 0.888 143 E HN 0.419 nan 8.360 nan 0.000 0.510 144 S N -0.842 114.864 115.700 0.010 0.000 2.235 144 S HA 0.601 5.071 4.470 -0.000 0.000 0.152 144 S C 0.311 174.911 174.600 0.001 0.000 1.649 144 S CA -0.371 57.832 58.200 0.005 0.000 1.277 144 S CB 0.794 63.996 63.200 0.004 0.000 1.299 144 S HN 0.345 nan 8.310 nan 0.000 0.388 145 G N 1.589 110.388 108.800 -0.001 0.000 2.481 145 G HA2 0.325 4.285 3.960 -0.000 0.000 0.230 145 G HA3 0.325 4.285 3.960 -0.000 0.000 0.230 145 G C 0.132 175.025 174.900 -0.011 0.000 1.210 145 G CA -0.027 45.066 45.100 -0.011 0.000 0.936 145 G HN 2.312 nan 8.290 nan 0.000 0.583 146 A N -1.335 121.469 122.820 -0.028 0.000 2.428 146 A HA 0.060 4.380 4.320 -0.000 0.000 0.683 146 A C 0.835 178.406 177.584 -0.020 0.000 0.144 146 A CA 1.943 53.963 52.037 -0.027 0.000 0.064 146 A CB -0.735 18.277 19.000 0.021 0.000 3.958 146 A HN 1.566 nan 8.150 nan 0.000 0.546 147 K N 0.950 121.305 120.400 -0.076 0.000 2.404 147 K HA 0.345 4.665 4.320 -0.000 0.000 0.194 147 K C 0.855 177.607 176.600 0.254 0.000 1.023 147 K CA 0.833 57.120 56.287 0.001 0.000 1.094 147 K CB 0.473 32.850 32.500 -0.205 0.000 0.841 147 K HN 1.698 nan 8.250 nan 0.000 0.523 148 G N 0.174 109.129 108.800 0.259 0.000 2.429 148 G HA2 0.523 4.483 3.960 -0.000 0.000 0.300 148 G HA3 0.523 4.483 3.960 -0.000 0.000 0.300 148 G C -1.923 173.104 174.900 0.212 0.000 1.598 148 G CA -0.408 44.860 45.100 0.281 0.000 0.863 148 G HN 0.105 nan 8.290 nan 0.000 0.614 149 A N 0.684 123.582 122.820 0.130 0.000 2.599 149 A HA 0.998 5.318 4.320 -0.000 0.000 0.290 149 A C -0.924 176.686 177.584 0.045 0.000 1.101 149 A CA -0.408 51.689 52.037 0.101 0.000 0.674 149 A CB 2.372 21.419 19.000 0.078 0.000 1.277 149 A HN 1.470 nan 8.150 nan 0.000 0.419 150 K N 0.489 120.908 120.400 0.032 0.000 2.583 150 K HA 0.563 4.883 4.320 -0.000 0.000 0.260 150 K C -2.229 174.356 176.600 -0.025 0.000 0.931 150 K CA -0.456 55.792 56.287 -0.066 0.000 0.849 150 K CB 1.919 34.274 32.500 -0.241 0.000 1.347 150 K HN 0.698 nan 8.250 nan 0.000 0.425 151 V N 4.584 124.457 119.914 -0.069 0.000 2.823 151 V HA 0.636 4.756 4.120 -0.000 0.000 0.312 151 V C -0.529 175.514 176.094 -0.086 0.000 1.072 151 V CA -0.823 61.460 62.300 -0.029 0.000 0.937 151 V CB 1.909 33.730 31.823 -0.004 0.000 1.013 151 V HN 0.688 nan 8.190 nan 0.000 0.430 152 I N 2.884 123.435 120.570 -0.031 0.000 2.534 152 I HA 0.498 4.668 4.170 -0.000 0.000 0.288 152 I C -0.955 175.189 176.117 0.045 0.000 1.077 152 I CA -0.692 60.587 61.300 -0.036 0.000 1.051 152 I CB 2.263 40.231 38.000 -0.054 0.000 1.234 152 I HN 0.265 nan 8.210 nan 0.000 0.425 153 V N 4.986 124.938 119.914 0.063 0.000 2.547 153 V HA 0.334 4.454 4.120 -0.000 0.000 0.299 153 V C 0.715 176.871 176.094 0.103 0.000 1.040 153 V CA -0.307 62.045 62.300 0.086 0.000 0.913 153 V CB 1.848 33.720 31.823 0.081 0.000 0.992 153 V HN 0.988 nan 8.190 nan 0.000 0.449 154 S N 4.315 120.087 115.700 0.120 0.000 2.118 154 S HA 0.284 4.754 4.470 -0.000 0.000 0.160 154 S C 0.584 175.246 174.600 0.103 0.000 1.407 154 S CA 0.501 58.772 58.200 0.119 0.000 2.425 154 S CB -0.341 62.942 63.200 0.138 0.000 0.270 154 S HN 1.320 nan 8.310 nan 0.000 0.349 155 G N -2.271 106.590 108.800 0.101 0.000 2.672 155 G HA2 0.624 4.584 3.960 -0.000 0.000 0.292 155 G HA3 0.624 4.584 3.960 -0.000 0.000 0.292 155 G C -0.637 174.313 174.900 0.084 0.000 1.375 155 G CA -1.007 44.142 45.100 0.082 0.000 0.890 155 G HN 0.573 nan 8.290 nan 0.000 0.476 156 R N -0.705 119.818 120.500 0.038 0.000 3.480 156 R HA -0.128 4.212 4.340 -0.000 0.000 0.345 156 R C 0.143 176.395 176.300 -0.080 0.000 1.106 156 R CA -0.025 56.056 56.100 -0.033 0.000 0.845 156 R CB -1.705 28.610 30.300 0.026 0.000 1.556 156 R HN 0.595 nan 8.270 nan 0.000 0.476 157 I N 1.179 121.741 120.570 -0.012 0.000 2.828 157 I HA -0.126 4.044 4.170 -0.000 0.000 0.292 157 I C 1.658 177.736 176.117 -0.064 0.000 1.206 157 I CA 2.051 63.356 61.300 0.009 0.000 1.420 157 I CB 0.322 38.341 38.000 0.033 0.000 1.368 157 I HN 0.620 nan 8.210 nan 0.000 0.556 158 G N 4.593 113.369 108.800 -0.039 0.000 2.153 158 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.252 158 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.252 158 G C 0.985 175.706 174.900 -0.299 0.000 0.994 158 G CA 0.331 45.387 45.100 -0.073 0.000 0.698 158 G HN 1.603 nan 8.290 nan 0.000 0.521 159 G N -1.367 106.960 108.800 -0.789 0.000 2.162 159 G HA2 0.152 4.112 3.960 -0.000 0.000 0.260 159 G HA3 0.152 4.112 3.960 -0.000 0.000 0.260 159 G C 0.960 175.523 174.900 -0.562 0.000 0.976 159 G CA 1.147 45.422 45.100 -1.376 0.000 0.655 159 G HN 2.361 nan 8.290 nan 0.000 0.533 160 A N 0.005 122.631 122.820 -0.323 0.000 2.565 160 A HA 0.480 4.800 4.320 -0.000 0.000 0.237 160 A C 1.229 178.734 177.584 -0.132 0.000 1.053 160 A CA 1.418 53.356 52.037 -0.164 0.000 0.755 160 A CB 0.148 19.088 19.000 -0.100 0.000 0.980 160 A HN 0.694 nan 8.150 nan 0.000 0.506 161 E N 0.747 120.899 120.200 -0.080 0.000 2.209 161 E HA -0.157 4.193 4.350 -0.000 0.000 0.196 161 E C 0.239 176.822 176.600 -0.028 0.000 0.993 161 E CA 0.936 57.308 56.400 -0.046 0.000 0.819 161 E CB 0.098 29.782 29.700 -0.027 0.000 0.745 161 E HN 0.685 nan 8.360 nan 0.000 0.477 162 Q N 0.269 120.052 119.800 -0.028 0.000 2.340 162 Q HA 0.349 4.689 4.340 -0.000 0.000 0.259 162 Q C -1.047 174.948 176.000 -0.008 0.000 0.964 162 Q CA -0.309 55.487 55.803 -0.012 0.000 0.900 162 Q CB 1.724 30.458 28.738 -0.008 0.000 1.228 162 Q HN 0.203 nan 8.270 nan 0.000 0.449 163 A N 4.666 127.490 122.820 0.007 0.000 2.520 163 A HA 0.227 4.547 4.320 -0.000 0.000 0.245 163 A C 0.302 177.902 177.584 0.027 0.000 1.072 163 A CA 0.250 52.300 52.037 0.022 0.000 0.761 163 A CB 0.331 19.353 19.000 0.036 0.000 1.004 163 A HN 0.716 nan 8.150 nan 0.000 0.499 164 R N 0.998 121.519 120.500 0.035 0.000 3.234 164 R HA 0.835 5.175 4.340 -0.000 0.000 0.223 164 R C -1.043 175.298 176.300 0.068 0.000 1.644 164 R CA -0.778 55.348 56.100 0.044 0.000 1.009 164 R CB 0.848 31.170 30.300 0.037 0.000 1.959 164 R HN 0.534 nan 8.270 nan 0.000 0.534 165 T N 1.004 115.610 114.554 0.087 0.000 3.705 165 T HA 0.145 4.495 4.350 -0.000 0.000 0.342 165 T C -1.611 173.186 174.700 0.162 0.000 1.043 165 T CA -0.582 61.590 62.100 0.120 0.000 1.071 165 T CB 1.878 70.824 68.868 0.130 0.000 1.124 165 T HN 0.341 nan 8.240 nan 0.000 0.467 166 E N 1.397 121.691 120.200 0.157 0.000 2.242 166 E HA 0.641 4.991 4.350 -0.000 0.000 0.275 166 E C -0.683 176.062 176.600 0.242 0.000 1.002 166 E CA -0.447 56.068 56.400 0.191 0.000 0.841 166 E CB 0.976 30.755 29.700 0.132 0.000 1.109 166 E HN 0.512 nan 8.360 nan 0.000 0.394 167 W N 2.233 123.548 121.300 0.025 0.000 1.877 167 W HA 0.675 5.335 4.660 -0.000 0.000 0.645 167 W C -0.391 176.141 176.519 0.022 0.000 1.412 167 W CA 0.712 58.068 57.345 0.018 0.000 0.998 167 W CB -0.152 29.311 29.460 0.005 0.000 3.511 167 W HN 0.591 nan 8.180 nan 0.000 0.755 168 A N 0.134 123.197 122.820 0.405 0.000 2.435 168 A HA 0.436 4.756 4.320 -0.000 0.000 0.686 168 A C -0.822 176.828 177.584 0.109 0.000 0.138 168 A CA -0.446 51.724 52.037 0.222 0.000 0.025 168 A CB -1.659 17.413 19.000 0.119 0.000 3.973 168 A HN 1.744 nan 8.150 nan 0.000 0.548 169 A N 2.591 125.511 122.820 0.168 0.000 2.605 169 A HA 0.870 5.190 4.320 -0.000 0.000 0.294 169 A C -0.790 176.858 177.584 0.107 0.000 1.062 169 A CA -0.042 52.048 52.037 0.088 0.000 0.682 169 A CB 1.286 20.312 19.000 0.044 0.000 1.278 169 A HN 1.477 nan 8.150 nan 0.000 0.410 170 Q N 0.090 119.937 119.800 0.077 0.000 2.377 170 Q HA 0.580 4.920 4.340 -0.000 0.000 0.279 170 Q C 0.067 176.117 176.000 0.083 0.000 1.049 170 Q CA -0.232 55.618 55.803 0.079 0.000 0.825 170 Q CB 2.355 31.136 28.738 0.070 0.000 1.401 170 Q HN 2.534 nan 8.270 nan 0.000 0.404 171 G N 1.666 110.516 108.800 0.083 0.000 2.953 171 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.421 171 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.421 171 G C -0.661 174.297 174.900 0.098 0.000 1.531 171 G CA -0.691 44.471 45.100 0.103 0.000 0.971 171 G HN 0.575 nan 8.290 nan 0.000 0.558 172 R N -1.015 119.552 120.500 0.112 0.000 2.537 172 R HA 0.232 4.572 4.340 -0.000 0.000 0.281 172 R C 0.216 176.407 176.300 -0.183 0.000 0.988 172 R CA 0.654 56.741 56.100 -0.021 0.000 1.077 172 R CB 0.344 30.641 30.300 -0.005 0.000 0.932 172 R HN 0.612 nan 8.270 nan 0.000 0.409 173 V N 4.284 124.023 119.914 -0.291 0.000 2.886 173 V HA 0.085 4.205 4.120 -0.000 0.000 0.368 173 V C -1.998 173.915 176.094 -0.303 0.000 1.313 173 V CA -1.006 61.106 62.300 -0.313 0.000 1.491 173 V CB 1.108 32.850 31.823 -0.135 0.000 1.345 173 V HN 0.772 nan 8.190 nan 0.000 0.646 174 P HA 0.079 nan 4.420 nan 0.000 0.257 174 P C 1.105 178.353 177.300 -0.088 0.000 1.359 174 P CA 0.327 63.301 63.100 -0.210 0.000 1.239 174 P CB 0.711 32.265 31.700 -0.244 0.000 1.549 175 L N 1.480 122.687 121.223 -0.027 0.000 2.201 175 L HA -0.165 4.175 4.340 -0.000 0.000 0.212 175 L C 2.046 178.932 176.870 0.026 0.000 1.105 175 L CA 1.467 56.313 54.840 0.010 0.000 0.775 175 L CB -0.769 41.266 42.059 -0.039 0.000 0.913 175 L HN 0.399 nan 8.230 nan 0.000 0.440 176 H N -1.221 117.835 119.070 -0.025 0.000 2.403 176 H HA -0.038 4.518 4.556 -0.000 0.000 0.298 176 H C 1.019 176.417 175.328 0.117 0.000 1.059 176 H CA 0.566 56.624 56.048 0.017 0.000 1.363 176 H CB 0.043 29.796 29.762 -0.016 0.000 1.410 176 H HN 0.003 nan 8.280 nan 0.000 0.528 177 T N 1.516 116.178 114.554 0.179 0.000 2.765 177 T HA 0.022 4.372 4.350 -0.000 0.000 0.284 177 T C 0.009 174.797 174.700 0.147 0.000 0.946 177 T CA -0.443 61.736 62.100 0.132 0.000 1.185 177 T CB -0.420 68.484 68.868 0.060 0.000 0.887 177 T HN 0.089 nan 8.240 nan 0.000 0.532 178 L N 7.723 129.024 121.223 0.130 0.000 2.384 178 L HA 0.428 4.768 4.340 -0.000 0.000 0.258 178 L C 1.129 177.983 176.870 -0.027 0.000 1.266 178 L CA 0.539 55.375 54.840 -0.006 0.000 1.162 178 L CB -0.731 41.264 42.059 -0.106 0.000 1.375 178 L HN 0.795 nan 8.230 nan 0.000 0.420 179 R N 1.965 122.475 120.500 0.017 0.000 2.496 179 R HA -0.011 4.329 4.340 -0.000 0.000 0.034 179 R C 0.691 177.057 176.300 0.109 0.000 0.510 179 R CA 0.833 56.955 56.100 0.037 0.000 0.906 179 R CB -1.289 29.032 30.300 0.036 0.000 0.836 179 R HN 0.409 nan 8.270 nan 0.000 0.579 180 A N 1.982 124.893 122.820 0.151 0.000 1.851 180 A HA -0.081 4.239 4.320 -0.000 0.000 0.216 180 A C 0.866 178.668 177.584 0.364 0.000 1.195 180 A CA 1.980 54.203 52.037 0.309 0.000 0.622 180 A CB -0.440 18.664 19.000 0.174 0.000 0.831 180 A HN 0.754 nan 8.150 nan 0.000 0.444 181 N N -1.950 116.887 118.700 0.230 0.000 3.001 181 N HA -0.110 4.630 4.740 -0.000 0.000 0.261 181 N C -1.082 174.570 175.510 0.237 0.000 1.115 181 N CA 0.614 53.761 53.050 0.163 0.000 0.667 181 N CB -1.915 36.630 38.487 0.096 0.000 1.005 181 N HN 0.416 nan 8.380 nan 0.000 0.573 182 I N 0.827 121.527 120.570 0.216 0.000 2.362 182 I HA 0.271 4.441 4.170 -0.000 0.000 0.289 182 I C 0.211 176.414 176.117 0.143 0.000 0.994 182 I CA -0.908 60.534 61.300 0.237 0.000 1.158 182 I CB 1.367 39.517 38.000 0.249 0.000 1.315 182 I HN 0.303 nan 8.210 nan 0.000 0.451 183 D N 5.776 126.243 120.400 0.111 0.000 2.312 183 D HA 0.104 4.744 4.640 -0.000 0.000 0.252 183 D C -1.185 175.115 176.300 0.001 0.000 1.150 183 D CA 0.201 54.232 54.000 0.051 0.000 0.870 183 D CB 0.719 41.533 40.800 0.022 0.000 1.153 183 D HN 0.318 nan 8.370 nan 0.000 0.457 184 Y N 2.324 122.523 120.300 -0.169 0.000 2.360 184 Y HA 0.606 5.155 4.550 -0.000 0.000 0.337 184 Y C -0.157 175.621 175.900 -0.203 0.000 1.039 184 Y CA -0.497 57.389 58.100 -0.356 0.000 1.109 184 Y CB 1.774 39.924 38.460 -0.516 0.000 1.201 184 Y HN 0.386 nan 8.280 nan 0.000 0.458 185 G N 5.385 113.587 108.800 -0.998 0.000 2.740 185 G HA2 0.445 4.405 3.960 -0.000 0.000 0.296 185 G HA3 0.445 4.405 3.960 -0.000 0.000 0.296 185 G C -2.557 171.963 174.900 -0.634 0.000 1.439 185 G CA -0.602 44.149 45.100 -0.581 0.000 1.066 185 G HN 0.539 nan 8.290 nan 0.000 0.527 186 F N 2.518 122.190 119.950 -0.464 0.000 2.495 186 F HA 0.834 5.361 4.527 -0.000 0.000 0.327 186 F C -0.193 175.530 175.800 -0.128 0.000 1.103 186 F CA -1.287 56.550 58.000 -0.272 0.000 0.949 186 F CB 2.211 41.172 39.000 -0.066 0.000 1.142 186 F HN 0.730 nan 8.300 nan 0.000 0.457 187 A N 6.931 129.162 122.820 -0.981 0.000 2.393 187 A HA 0.606 4.926 4.320 -0.000 0.000 0.306 187 A C -1.210 175.733 177.584 -1.069 0.000 1.050 187 A CA -0.683 50.858 52.037 -0.825 0.000 0.724 187 A CB 1.156 19.929 19.000 -0.379 0.000 1.248 187 A HN 0.877 nan 8.150 nan 0.000 0.424 188 L N 1.129 121.891 121.223 -0.768 0.000 2.767 188 L HA 0.704 5.044 4.340 -0.000 0.000 0.157 188 L C 0.773 177.505 176.870 -0.229 0.000 1.227 188 L CA 1.026 55.609 54.840 -0.429 0.000 1.557 188 L CB 0.948 42.870 42.059 -0.227 0.000 2.290 188 L HN 1.401 nan 8.230 nan 0.000 0.495 189 A N 0.485 123.230 122.820 -0.125 0.000 1.778 189 A HA 0.180 4.500 4.320 -0.000 0.000 0.236 189 A C -0.257 177.284 177.584 -0.072 0.000 2.310 189 A CA -0.580 51.405 52.037 -0.086 0.000 2.051 189 A CB -0.538 18.426 19.000 -0.060 0.000 0.492 189 A HN 0.607 nan 8.150 nan 0.000 0.946 190 R N 0.452 120.906 120.500 -0.076 0.000 2.697 190 R HA 0.443 4.783 4.340 -0.000 0.000 0.265 190 R C -0.035 176.187 176.300 -0.131 0.000 1.009 190 R CA 0.993 57.045 56.100 -0.079 0.000 1.099 190 R CB 0.346 30.607 30.300 -0.064 0.000 0.965 190 R HN 0.492 nan 8.270 nan 0.000 0.428 191 T N 0.222 114.664 114.554 -0.187 0.000 2.853 191 T HA 0.085 4.435 4.350 -0.000 0.000 0.311 191 T C 0.954 175.454 174.700 -0.333 0.000 1.307 191 T CA -0.720 61.168 62.100 -0.354 0.000 1.019 191 T CB 1.892 70.323 68.868 -0.727 0.000 1.264 191 T HN 0.538 nan 8.240 nan 0.000 0.497 192 T N 1.159 115.507 114.554 -0.342 0.000 2.685 192 T HA -0.164 4.186 4.350 -0.000 0.000 0.268 192 T C 1.617 176.270 174.700 -0.079 0.000 1.034 192 T CA 2.266 64.272 62.100 -0.156 0.000 1.149 192 T CB -0.445 68.384 68.868 -0.066 0.000 0.860 192 T HN 0.761 nan 8.240 nan 0.000 0.449 193 Y N 0.194 120.508 120.300 0.023 0.000 2.478 193 Y HA 0.578 5.128 4.550 -0.000 0.000 0.261 193 Y C 0.939 176.853 175.900 0.024 0.000 1.127 193 Y CA -0.408 57.705 58.100 0.023 0.000 1.288 193 Y CB -0.103 38.372 38.460 0.024 0.000 1.084 193 Y HN 0.247 nan 8.280 nan 0.000 0.530 194 G N -0.315 108.486 108.800 0.002 0.000 2.347 194 G HA2 0.185 4.145 3.960 -0.000 0.000 0.321 194 G HA3 0.185 4.145 3.960 -0.000 0.000 0.321 194 G C -1.661 173.256 174.900 0.030 0.000 1.412 194 G CA -0.736 44.401 45.100 0.062 0.000 0.990 194 G HN 0.101 nan 8.290 nan 0.000 0.637 195 V N 0.523 120.466 119.914 0.048 0.000 2.740 195 V HA 0.476 4.596 4.120 -0.000 0.000 0.303 195 V C 0.554 176.705 176.094 0.096 0.000 1.054 195 V CA 0.242 62.572 62.300 0.050 0.000 1.106 195 V CB 0.841 32.701 31.823 0.062 0.000 0.957 195 V HN 0.631 nan 8.190 nan 0.000 0.486 196 L N 4.588 125.863 121.223 0.087 0.000 2.504 196 L HA 0.502 4.842 4.340 -0.000 0.000 0.265 196 L C 0.485 177.422 176.870 0.112 0.000 0.975 196 L CA -0.489 54.422 54.840 0.120 0.000 0.864 196 L CB 1.435 43.577 42.059 0.138 0.000 1.212 196 L HN 0.734 nan 8.230 nan 0.000 0.416 197 G N 2.069 110.993 108.800 0.207 0.000 2.491 197 G HA2 0.450 4.410 3.960 -0.000 0.000 0.242 197 G HA3 0.450 4.410 3.960 -0.000 0.000 0.242 197 G C -0.415 174.633 174.900 0.246 0.000 1.266 197 G CA -0.157 45.163 45.100 0.366 0.000 0.844 197 G HN 0.278 nan 8.290 nan 0.000 0.571 198 V N 2.275 122.250 119.914 0.102 0.000 2.531 198 V HA 0.409 4.529 4.120 -0.000 0.000 0.301 198 V C -0.159 176.001 176.094 0.110 0.000 1.034 198 V CA -0.826 61.501 62.300 0.044 0.000 0.865 198 V CB 1.778 33.547 31.823 -0.090 0.000 0.995 198 V HN 0.736 nan 8.190 nan 0.000 0.424 199 K N 3.310 123.775 120.400 0.109 0.000 2.292 199 K HA 0.852 5.172 4.320 -0.000 0.000 0.257 199 K C -0.585 175.984 176.600 -0.052 0.000 0.940 199 K CA -0.470 55.828 56.287 0.018 0.000 0.811 199 K CB 2.493 35.080 32.500 0.145 0.000 1.120 199 K HN 0.775 nan 8.250 nan 0.000 0.428 200 A N 3.178 125.855 122.820 -0.238 0.000 2.331 200 A HA 0.606 4.926 4.320 -0.000 0.000 0.320 200 A C -1.631 175.829 177.584 -0.207 0.000 1.138 200 A CA -0.579 51.376 52.037 -0.136 0.000 0.790 200 A CB 0.452 19.367 19.000 -0.142 0.000 1.206 200 A HN 0.655 nan 8.150 nan 0.000 0.470 201 Y N 1.830 122.071 120.300 -0.098 0.000 2.331 201 Y HA 0.595 5.145 4.550 -0.000 0.000 0.334 201 Y C -0.141 175.764 175.900 0.007 0.000 0.960 201 Y CA -0.482 57.599 58.100 -0.032 0.000 1.130 201 Y CB 1.835 40.279 38.460 -0.026 0.000 1.164 201 Y HN 0.529 nan 8.280 nan 0.000 0.458 202 I N 4.384 125.057 120.570 0.171 0.000 2.498 202 I HA 0.288 4.458 4.170 -0.000 0.000 0.290 202 I C -1.192 175.069 176.117 0.240 0.000 1.032 202 I CA -0.927 60.469 61.300 0.161 0.000 1.073 202 I CB 1.825 39.873 38.000 0.079 0.000 1.251 202 I HN 0.380 nan 8.210 nan 0.000 0.426 203 F N 7.857 127.843 119.950 0.059 0.000 2.420 203 F HA 0.758 5.285 4.527 -0.000 0.000 0.342 203 F C -1.197 174.625 175.800 0.037 0.000 1.113 203 F CA -1.048 56.984 58.000 0.053 0.000 1.059 203 F CB 0.994 40.026 39.000 0.052 0.000 1.128 203 F HN 0.196 nan 8.300 nan 0.000 0.475 204 L N 5.459 126.431 121.223 -0.418 0.000 2.422 204 L HA 0.760 5.100 4.340 -0.000 0.000 0.264 204 L C 0.664 177.174 176.870 -0.601 0.000 0.984 204 L CA -0.808 53.761 54.840 -0.453 0.000 0.819 204 L CB 1.256 43.215 42.059 -0.168 0.000 1.330 204 L HN 0.920 nan 8.230 nan 0.000 0.410 205 G N 1.441 109.941 108.800 -0.500 0.000 2.629 205 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.335 205 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.335 205 G C 0.207 174.919 174.900 -0.314 0.000 1.347 205 G CA 1.402 46.304 45.100 -0.330 0.000 0.979 205 G HN 1.023 nan 8.290 nan 0.000 0.534 206 E N -3.962 116.197 120.200 -0.070 0.000 2.879 206 E HA 0.184 4.534 4.350 -0.000 0.000 0.286 206 E C 1.165 177.806 176.600 0.070 0.000 1.111 206 E CA 0.132 56.586 56.400 0.090 0.000 2.053 206 E CB -0.499 29.296 29.700 0.157 0.000 2.152 206 E HN 0.721 nan 8.360 nan 0.000 1.073 207 V N 0.000 119.945 119.914 0.051 0.000 2.409 207 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 207 V CA 0.000 62.322 62.300 0.037 0.000 1.235 207 V CB 0.000 31.838 31.823 0.025 0.000 1.184 207 V HN 0.000 nan 8.190 nan 0.000 0.556