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 1pnx_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 0.796 119.479 118.700 -0.029 0.000 3.255 3 N HA 0.568 5.308 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 0.816 39.282 38.487 -0.035 0.000 1.581 3 N HN 0.485 nan 8.380 nan 0.000 0.622 4 K N -0.114 120.221 120.400 -0.108 0.000 7.219 4 K HA -0.190 4.130 4.320 -0.000 0.000 0.683 4 K C -0.539 175.954 176.600 -0.178 0.000 2.548 4 K CA 0.331 56.519 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 0.501 nan 8.250 nan 0.000 0.297 5 I N -0.722 119.696 120.570 -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 -0.631 60.545 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 4.486 123.409 119.070 -0.245 0.000 3.004 6 H HA 0.139 4.695 4.556 -0.000 0.000 0.316 6 H C -1.684 173.512 175.328 -0.221 0.000 1.014 6 H CA -0.796 55.038 56.048 -0.358 0.000 1.454 6 H CB 0.805 30.376 29.762 -0.318 0.000 1.472 6 H HN 0.431 nan 8.280 nan 0.000 0.571 7 P HA -0.152 nan 4.420 nan 0.000 0.222 7 P C 0.995 178.333 177.300 0.063 0.000 1.147 7 P CA 1.239 64.301 63.100 -0.064 0.000 0.790 7 P CB 0.483 32.156 31.700 -0.046 0.000 0.780 8 I N 0.071 120.712 120.570 0.119 0.000 2.272 8 I HA -0.028 4.142 4.170 -0.000 0.000 0.235 8 I C 2.815 178.959 176.117 0.044 0.000 1.071 8 I CA 1.376 62.763 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 0.959 109.793 108.800 0.057 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 1.618 176.506 174.900 -0.020 0.000 1.113 9 G CA 0.903 45.941 45.100 -0.105 0.000 0.748 9 G HN 0.315 nan 8.290 nan 0.000 0.585 10 F N 0.890 120.785 119.950 -0.091 0.000 2.206 10 F HA 0.177 4.704 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 0.021 38.970 39.000 -0.085 0.000 1.028 10 F HN 0.036 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 2.120 178.254 176.300 -0.278 0.000 0.905 11 R CA -0.056 55.861 56.100 -0.304 0.000 1.064 11 R CB -0.061 30.145 30.300 -0.157 0.000 1.046 11 R HN 0.320 nan 8.270 nan 0.000 0.508 12 L N -0.310 120.703 121.223 -0.349 0.000 2.123 12 L HA -0.278 4.062 4.340 -0.000 0.000 0.217 12 L C 2.277 178.878 176.870 -0.447 0.000 1.081 12 L CA 1.788 56.270 54.840 -0.597 0.000 0.772 12 L CB -0.765 40.742 42.059 -0.920 0.000 0.890 12 L HN 0.419 nan 8.230 nan 0.000 0.437 13 G N -0.476 108.189 108.800 -0.224 0.000 2.422 13 G HA2 -0.113 3.847 3.960 -0.000 0.000 0.218 13 G HA3 -0.113 3.847 3.960 -0.000 0.000 0.218 13 G C 0.978 175.866 174.900 -0.020 0.000 1.146 13 G CA 0.662 45.742 45.100 -0.033 0.000 0.769 13 G HN 0.167 nan 8.290 nan 0.000 0.547 14 I N -1.022 119.493 120.570 -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 61.416 61.300 -0.053 0.000 1.144 14 I CB -0.276 37.688 38.000 -0.060 0.000 1.378 14 I HN 0.142 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 -0.227 4.123 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 0.830 62.922 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 0.091 120.566 120.500 -0.042 0.000 6.649 16 R HA 0.171 4.511 4.340 -0.000 0.000 0.266 16 R C -1.858 174.384 176.300 -0.098 0.000 0.851 16 R CA -0.282 55.778 56.100 -0.067 0.000 1.706 16 R CB 0.242 30.482 30.300 -0.099 0.000 1.206 16 R HN 0.402 nan 8.270 nan 0.000 0.797 17 D N 2.435 122.830 120.400 -0.008 0.000 2.387 17 D HA 0.329 4.969 4.640 -0.000 0.000 0.255 17 D C 0.331 176.691 176.300 0.101 0.000 1.081 17 D CA -0.140 53.939 54.000 0.131 0.000 0.994 17 D CB 0.654 41.571 40.800 0.195 0.000 1.127 17 D HN 0.230 nan 8.370 nan 0.000 0.513 18 W N 0.213 121.495 121.300 -0.029 0.000 2.049 18 W HA 0.059 4.719 4.660 0.000 0.000 0.356 18 W C 1.332 177.838 176.519 -0.021 0.000 1.323 18 W CA -0.332 56.989 57.345 -0.040 0.000 1.336 18 W CB 0.553 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 0.037 120.371 120.200 0.223 0.000 2.447 19 E HA 0.013 4.363 4.350 -0.000 0.000 0.195 19 E C -0.218 176.487 176.600 0.175 0.000 1.028 19 E CA 0.441 56.931 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 0.169 0.000 2.721 20 S HA 0.251 4.721 4.470 -0.000 0.000 0.264 20 S C -0.683 173.805 174.600 -0.186 0.000 1.161 20 S CA -0.807 57.474 58.200 0.134 0.000 1.113 20 S CB 0.748 64.085 63.200 0.228 0.000 1.079 20 S HN 0.154 nan 8.310 nan 0.000 0.479 21 R N 2.674 123.144 120.500 -0.050 0.000 2.332 21 R HA 0.509 4.849 4.340 -0.000 0.000 0.306 21 R C -1.037 175.242 176.300 -0.036 0.000 1.117 21 R CA -0.689 55.295 56.100 -0.194 0.000 1.108 21 R CB 0.398 30.660 30.300 -0.065 0.000 1.126 21 R HN 0.701 nan 8.270 nan 0.000 0.548 22 W N 2.126 123.362 121.300 -0.107 0.000 3.425 22 W HA 0.274 4.934 4.660 -0.000 0.000 0.318 22 W C -1.747 174.719 176.519 -0.088 0.000 1.201 22 W CA -1.765 55.536 57.345 -0.074 0.000 1.212 22 W CB 0.012 29.421 29.460 -0.085 0.000 1.355 22 W HN 0.275 nan 8.180 nan 0.000 0.515 23 Y N 2.655 123.061 120.300 0.178 0.000 2.281 23 Y HA 0.560 5.110 4.550 0.000 0.000 0.337 23 Y C 0.177 176.249 175.900 0.287 0.000 1.304 23 Y CA 1.410 59.583 58.100 0.122 0.000 1.465 23 Y CB 1.000 39.500 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 -0.393 0.000 1.020 24 A CA -0.278 51.581 52.037 -0.296 0.000 0.579 24 A CB 0.016 19.093 19.000 0.128 0.000 1.441 24 A HN 1.671 nan 8.150 nan 0.000 0.552 25 G N -1.245 107.573 108.800 0.031 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 0.109 175.077 174.900 0.113 0.000 1.467 25 G CA 0.716 45.862 45.100 0.077 0.000 0.804 25 G HN 1.592 nan 8.290 nan 0.000 0.535 26 K N -0.162 120.273 120.400 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 2.392 58.705 56.287 0.043 0.000 1.248 26 K CB -1.246 31.280 32.500 0.044 0.000 0.915 26 K HN 0.625 nan 8.250 nan 0.000 0.740 27 K N 1.696 122.152 120.400 0.094 0.000 2.296 27 K HA -0.006 4.314 4.320 -0.000 0.000 0.200 27 K C 2.506 179.237 176.600 0.219 0.000 1.048 27 K CA 1.335 57.699 56.287 0.129 0.000 0.966 27 K CB 0.035 32.601 32.500 0.110 0.000 0.754 27 K HN 0.440 nan 8.250 nan 0.000 0.466 28 Q N -0.631 119.284 119.800 0.192 0.000 2.263 28 Q HA -0.006 4.334 4.340 -0.000 0.000 0.196 28 Q C 1.517 177.644 176.000 0.212 0.000 0.965 28 Q CA 0.315 56.251 55.803 0.221 0.000 0.851 28 Q CB -0.385 28.425 28.738 0.121 0.000 0.948 28 Q HN 0.175 nan 8.270 nan 0.000 0.516 29 Y N 2.795 123.145 120.300 0.083 0.000 2.226 29 Y HA -0.446 4.104 4.550 -0.000 0.000 0.259 29 Y C 2.523 178.482 175.900 0.098 0.000 1.310 29 Y CA 2.755 60.933 58.100 0.131 0.000 1.067 29 Y CB -0.077 38.409 38.460 0.043 0.000 0.876 29 Y HN 0.139 nan 8.280 nan 0.000 0.519 30 R N -1.234 119.409 120.500 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 1.850 57.989 56.100 0.066 0.000 0.976 30 R CB -0.836 29.389 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 2.041 177.344 175.328 -0.041 0.000 1.065 31 H CA 1.100 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 0.922 122.168 121.223 0.038 0.000 2.551 32 L HA -0.040 4.300 4.340 -0.000 0.000 0.228 32 L C 1.993 178.709 176.870 -0.256 0.000 1.153 32 L CA 0.315 55.015 54.840 -0.235 0.000 0.851 32 L CB 0.064 41.870 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 2.132 179.068 176.870 0.111 0.000 1.053 33 L CA 0.385 55.334 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 0.460 121.733 121.223 0.084 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 1.980 56.858 54.840 0.064 0.000 0.754 34 L CB -0.104 41.993 42.059 0.062 0.000 0.893 34 L HN 0.479 nan 8.230 nan 0.000 0.433 35 E N 0.070 120.278 120.200 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 -0.019 0.000 0.816 35 E CB -0.028 29.624 29.700 -0.080 0.000 0.762 35 E HN 0.453 nan 8.360 nan 0.000 0.451 36 D N -0.018 120.383 120.400 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 1.417 55.447 54.000 0.050 0.000 0.872 36 D CB -0.338 40.552 40.800 0.151 0.000 0.923 36 D HN 0.178 nan 8.370 nan 0.000 0.447 37 Q N -0.276 119.562 119.800 0.062 0.000 2.167 37 Q HA 0.017 4.357 4.340 -0.000 0.000 0.202 37 Q C 2.070 178.091 176.000 0.035 0.000 0.970 37 Q CA 0.891 56.726 55.803 0.054 0.000 0.855 37 Q CB 0.067 28.838 28.738 0.055 0.000 0.911 37 Q HN 0.163 nan 8.270 nan 0.000 0.438 38 R N -0.061 120.454 120.500 0.026 0.000 2.073 38 R HA -0.059 4.281 4.340 -0.000 0.000 0.234 38 R C 2.243 178.552 176.300 0.014 0.000 1.134 38 R CA 1.010 57.120 56.100 0.016 0.000 0.952 38 R CB -0.811 29.494 30.300 0.009 0.000 0.850 38 R HN 0.350 nan 8.270 nan 0.000 0.433 39 I N 0.846 121.424 120.570 0.013 0.000 2.032 39 I HA -0.353 3.817 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 1.532 62.840 61.300 0.014 0.000 1.312 39 I CB -0.454 37.554 38.000 0.015 0.000 1.041 39 I HN 0.156 nan 8.210 nan 0.000 0.390 40 R N 0.694 121.216 120.500 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 1.580 57.704 56.100 0.039 0.000 0.975 40 R CB -1.068 29.262 30.300 0.050 0.000 0.871 40 R HN 0.628 nan 8.270 nan 0.000 0.450 41 G N 1.426 110.239 108.800 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 1.431 176.336 174.900 0.008 0.000 1.195 41 G CA 0.923 46.031 45.100 0.013 0.000 0.779 41 G HN 0.175 nan 8.290 nan 0.000 0.577 42 L N 0.210 121.439 121.223 0.010 0.000 2.027 42 L HA -0.021 4.319 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 0.630 55.476 54.840 0.010 0.000 0.745 42 L CB -0.558 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 -0.405 120.830 121.223 0.020 0.000 2.021 43 L HA -0.264 4.076 4.340 -0.000 0.000 0.215 43 L C 2.426 179.315 176.870 0.032 0.000 1.074 43 L CA 1.671 56.528 54.840 0.028 0.000 0.760 43 L CB -0.832 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 -0.166 120.046 120.200 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 -0.019 0.000 0.983 44 E CA 0.460 56.860 56.400 -0.000 0.000 0.818 44 E CB 0.062 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 0.617 121.009 120.400 -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 0.879 57.158 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 1.264 177.914 176.600 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 2.827 124.092 121.223 0.071 0.000 3.668 47 L HA -0.141 4.199 4.340 -0.000 0.000 0.273 47 L C 1.597 178.550 176.870 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 1.353 121.646 120.300 -0.011 0.000 2.089 48 Y HA -0.292 4.258 4.550 -0.000 0.000 0.282 48 Y C 2.648 178.535 175.900 -0.021 0.000 1.139 48 Y CA 1.363 59.452 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 0.374 115.996 115.700 -0.129 0.000 2.465 49 S HA -0.127 4.343 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 0.844 58.904 58.200 -0.233 0.000 0.964 49 S CB -0.957 62.152 63.200 -0.151 0.000 0.763 49 S HN 0.503 nan 8.310 nan 0.000 0.512 50 A N 1.635 124.432 122.820 -0.037 0.000 1.968 50 A HA 0.472 4.792 4.320 -0.000 0.000 0.217 50 A C 1.570 179.149 177.584 -0.009 0.000 1.169 50 A CA 0.668 52.696 52.037 -0.014 0.000 0.638 50 A CB -1.138 17.870 19.000 0.013 0.000 0.812 50 A HN 1.704 nan 8.150 nan 0.000 0.446 51 G N -0.020 108.785 108.800 0.010 0.000 2.963 51 G HA2 -0.010 3.950 3.960 -0.000 0.000 0.262 51 G HA3 -0.010 3.950 3.960 -0.000 0.000 0.262 51 G C -0.163 174.773 174.900 0.060 0.000 1.043 51 G CA -0.178 44.938 45.100 0.026 0.000 1.223 51 G HN 1.334 nan 8.290 nan 0.000 0.574 52 L N -0.250 121.030 121.223 0.095 0.000 2.467 52 L HA 0.753 5.093 4.340 -0.000 0.000 0.270 52 L C 1.071 177.982 176.870 0.067 0.000 1.205 52 L CA 0.278 55.169 54.840 0.085 0.000 0.828 52 L CB 1.256 43.366 42.059 0.085 0.000 1.101 52 L HN 0.959 nan 8.230 nan 0.000 0.479 53 A N 1.908 124.770 122.820 0.070 0.000 2.414 53 A HA 0.368 4.688 4.320 -0.000 0.000 0.165 53 A C 0.532 178.128 177.584 0.021 0.000 1.718 53 A CA -0.176 51.885 52.037 0.040 0.000 1.268 53 A CB 0.470 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 -1.003 119.528 120.500 0.053 0.000 2.739 54 R HA 0.467 4.807 4.340 -0.000 0.000 0.266 54 R C -2.359 174.019 176.300 0.129 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 3.064 123.048 119.914 0.117 0.000 2.383 55 V HA 0.206 4.326 4.120 -0.000 0.000 0.261 55 V C -1.006 175.177 176.094 0.148 0.000 0.987 55 V CA -0.790 61.596 62.300 0.144 0.000 0.853 55 V CB 0.964 32.848 31.823 0.102 0.000 1.095 55 V HN 0.697 nan 8.190 nan 0.000 0.461 56 D N 3.049 123.564 120.400 0.191 0.000 2.443 56 D HA 0.355 4.995 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 0.722 54.827 54.000 0.175 0.000 0.879 56 D CB 1.051 41.976 40.800 0.208 0.000 1.195 56 D HN 0.368 nan 8.370 nan 0.000 0.443 57 I N 2.104 122.781 120.570 0.179 0.000 2.542 57 I HA 0.126 4.296 4.170 -0.000 0.000 0.278 57 I C 0.050 176.314 176.117 0.245 0.000 1.069 57 I CA -0.451 60.953 61.300 0.174 0.000 1.100 57 I CB 1.010 39.115 38.000 0.176 0.000 1.204 57 I HN 0.205 nan 8.210 nan 0.000 0.470 58 E N 5.604 125.903 120.200 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 1.758 31.530 29.700 0.120 0.000 1.123 58 E HN 0.421 nan 8.360 nan 0.000 0.418 59 R N -0.645 119.913 120.500 0.097 0.000 2.733 59 R HA 0.591 4.931 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 -0.383 55.711 56.100 -0.009 0.000 0.888 59 R CB 1.683 31.864 30.300 -0.198 0.000 1.251 59 R HN 0.577 nan 8.270 nan 0.000 0.464 60 A N -0.138 122.682 122.820 -0.001 0.000 2.004 60 A HA 0.620 4.940 4.320 -0.000 0.000 0.175 60 A C -0.858 176.726 177.584 0.000 0.000 1.902 60 A CA 0.702 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 1.023 nan 8.150 nan 0.000 0.363 61 A N 0.128 122.930 122.820 -0.030 0.000 1.756 61 A HA 0.432 4.752 4.320 -0.000 0.000 0.245 61 A C -0.845 176.711 177.584 -0.047 0.000 0.947 61 A CA 0.010 52.024 52.037 -0.038 0.000 0.722 61 A CB -0.629 18.361 19.000 -0.016 0.000 0.686 61 A HN 0.578 nan 8.150 nan 0.000 0.328 62 D N 1.181 121.544 120.400 -0.063 0.000 2.781 62 D HA -0.184 4.456 4.640 -0.000 0.000 0.225 62 D C 0.003 176.273 176.300 -0.050 0.000 1.177 62 D CA 1.883 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 -0.062 118.605 118.700 -0.054 0.000 2.732 63 N HA 0.068 4.808 4.740 -0.000 0.000 0.230 63 N C -0.059 175.423 175.510 -0.046 0.000 1.487 63 N CA -0.171 52.854 53.050 -0.041 0.000 0.765 63 N CB 1.142 39.613 38.487 -0.027 0.000 1.384 63 N HN -0.138 nan 8.380 nan 0.000 0.530 64 V N 0.378 120.254 119.914 -0.064 0.000 3.484 64 V HA 0.201 4.321 4.120 -0.000 0.000 0.304 64 V C 1.572 177.646 176.094 -0.035 0.000 1.116 64 V CA 0.433 62.691 62.300 -0.071 0.000 1.187 64 V CB 0.705 32.475 31.823 -0.089 0.000 1.062 64 V HN 0.464 nan 8.190 nan 0.000 0.489 65 A N 1.217 124.026 122.820 -0.018 0.000 2.453 65 A HA 0.604 4.924 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 0.648 52.690 52.037 0.008 0.000 0.864 65 A CB -0.167 18.855 19.000 0.036 0.000 1.440 65 A HN 1.573 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 0.830 63.153 62.300 0.039 0.000 2.023 66 V CB -2.084 29.750 31.823 0.019 0.000 2.468 66 V HN 0.750 nan 8.190 nan 0.000 0.502 67 T N 4.694 119.279 114.554 0.052 0.000 3.504 67 T HA 0.338 4.688 4.350 -0.000 0.000 0.286 67 T C 0.020 174.713 174.700 -0.012 0.000 1.530 67 T CA -0.348 61.751 62.100 -0.002 0.000 1.652 67 T CB 0.924 69.795 68.868 0.005 0.000 0.895 67 T HN 0.672 nan 8.240 nan 0.000 0.674 68 V N 3.702 123.624 119.914 0.013 0.000 2.681 68 V HA -0.045 4.075 4.120 -0.000 0.000 0.306 68 V C 0.607 176.688 176.094 -0.021 0.000 1.077 68 V CA 0.441 62.773 62.300 0.053 0.000 1.224 68 V CB -0.235 31.608 31.823 0.034 0.000 0.879 68 V HN 0.670 nan 8.190 nan 0.000 0.494 69 H N 3.767 122.854 119.070 0.028 0.000 2.476 69 H HA 0.618 5.174 4.556 -0.000 0.000 0.328 69 H C -0.471 174.869 175.328 0.020 0.000 1.073 69 H CA -0.508 55.554 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 0.757 120.727 119.914 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 1.624 33.465 31.823 0.030 0.000 1.056 70 V HN 0.837 nan 8.190 nan 0.000 0.436 71 A N 0.555 123.391 122.820 0.026 0.000 1.943 71 A HA 0.203 4.523 4.320 -0.000 0.000 0.213 71 A C 1.016 178.601 177.584 0.001 0.000 1.181 71 A CA 0.646 52.690 52.037 0.012 0.000 0.653 71 A CB -0.011 18.989 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 0.225 4.545 4.320 -0.000 0.000 0.201 72 K C -2.281 174.315 176.600 -0.008 0.000 1.070 72 K CA -1.730 54.550 56.287 -0.011 0.000 1.026 72 K CB 1.279 33.766 32.500 -0.022 0.000 1.534 72 K HN 0.211 nan 8.250 nan 0.000 0.560 73 P HA -0.227 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 1.232 64.326 63.100 -0.009 0.000 0.800 73 P CB 0.351 32.043 31.700 -0.012 0.000 0.772 74 G N 1.126 109.920 108.800 -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 1.682 176.576 174.900 -0.010 0.000 1.239 74 G CA 1.617 46.711 45.100 -0.010 0.000 0.798 74 G HN 0.151 nan 8.290 nan 0.000 0.557 75 V N 0.867 120.773 119.914 -0.012 0.000 2.357 75 V HA -0.275 3.845 4.120 -0.000 0.000 0.257 75 V C 2.886 178.976 176.094 -0.005 0.000 1.082 75 V CA 1.877 64.170 62.300 -0.012 0.000 1.078 75 V CB -1.188 30.624 31.823 -0.018 0.000 0.663 75 V HN 0.235 nan 8.190 nan 0.000 0.455 76 V N -0.214 119.698 119.914 -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 2.036 64.336 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 0.303 120.869 120.570 -0.007 0.000 2.094 77 I HA -0.173 3.997 4.170 -0.000 0.000 0.236 77 I C 1.351 177.465 176.117 -0.006 0.000 1.016 77 I CA 2.504 63.799 61.300 -0.008 0.000 1.294 77 I CB -1.942 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 0.364 109.161 108.800 -0.006 0.000 2.352 78 G HA2 -0.114 3.846 3.960 -0.000 0.000 0.324 78 G HA3 -0.114 3.846 3.960 -0.000 0.000 0.324 78 G C -0.202 174.695 174.900 -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 1.260 177.557 176.300 -0.005 0.000 1.085 79 R CA 0.587 56.684 56.100 -0.005 0.000 0.934 79 R CB 0.513 30.810 30.300 -0.005 0.000 1.034 79 R HN 2.593 nan 8.270 nan 0.000 0.465 80 G N 1.979 110.775 108.800 -0.006 0.000 2.257 80 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.267 80 G HA3 -0.320 3.640 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 0.519 175.416 174.900 -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 0.614 120.811 120.200 -0.005 0.000 2.158 82 E HA 0.042 4.392 4.350 -0.000 0.000 0.191 82 E C 2.051 178.649 176.600 -0.004 0.000 0.982 82 E CA 1.247 57.644 56.400 -0.004 0.000 0.823 82 E CB -0.175 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 0.112 4.452 4.340 -0.000 0.000 0.226 83 R C 2.303 178.601 176.300 -0.002 0.000 1.114 83 R CA 1.151 57.250 56.100 -0.002 0.000 0.972 83 R CB -0.416 29.884 30.300 -0.001 0.000 0.869 83 R HN 0.406 nan 8.270 nan 0.000 0.437 84 I N 1.167 121.735 120.570 -0.004 0.000 3.164 84 I HA -0.183 3.987 4.170 -0.000 0.000 0.278 84 I C 1.670 177.784 176.117 -0.005 0.000 1.320 84 I CA 0.747 62.044 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 0.026 120.524 120.500 -0.005 0.000 2.103 85 R HA 0.029 4.369 4.340 -0.000 0.000 0.212 85 R C 1.829 178.126 176.300 -0.004 0.000 1.107 85 R CA 1.635 57.732 56.100 -0.005 0.000 1.025 85 R CB -0.807 29.490 30.300 -0.005 0.000 0.929 85 R HN 0.201 nan 8.270 nan 0.000 0.456 86 V N 1.820 121.733 119.914 -0.003 0.000 2.237 86 V HA -0.244 3.876 4.120 -0.000 0.000 0.245 86 V C 2.401 178.494 176.094 -0.001 0.000 1.046 86 V CA 2.139 64.438 62.300 -0.002 0.000 1.007 86 V CB -0.753 31.070 31.823 -0.000 0.000 0.638 86 V HN 0.232 nan 8.190 nan 0.000 0.445 87 L N -0.414 120.809 121.223 -0.000 0.000 1.955 87 L HA -0.213 4.127 4.340 -0.000 0.000 0.213 87 L C 2.746 179.615 176.870 -0.002 0.000 1.072 87 L CA 2.143 56.984 54.840 0.001 0.000 0.755 87 L CB -0.793 41.268 42.059 0.003 0.000 0.888 87 L HN 0.178 nan 8.230 nan 0.000 0.432 88 R N -0.110 120.388 120.500 -0.004 0.000 2.204 88 R HA -0.261 4.079 4.340 -0.000 0.000 0.253 88 R C 2.184 178.479 176.300 -0.008 0.000 1.172 88 R CA 1.996 58.092 56.100 -0.006 0.000 0.994 88 R CB -0.081 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 -0.473 119.723 120.200 -0.007 0.000 2.099 89 E HA -0.112 4.238 4.350 -0.000 0.000 0.191 89 E C 1.570 178.165 176.600 -0.007 0.000 0.962 89 E CA 0.210 56.605 56.400 -0.008 0.000 0.826 89 E CB 0.102 29.798 29.700 -0.007 0.000 0.788 89 E HN 0.150 nan 8.360 nan 0.000 0.461 90 E N 1.176 121.372 120.200 -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 0.690 57.087 56.400 -0.004 0.000 0.828 90 E CB -0.188 29.511 29.700 -0.001 0.000 0.747 90 E HN 0.431 nan 8.360 nan 0.000 0.491 91 L N -0.253 120.965 121.223 -0.007 0.000 2.005 91 L HA -0.105 4.235 4.340 -0.000 0.000 0.207 91 L C 2.226 179.087 176.870 -0.015 0.000 1.072 91 L CA 1.995 56.828 54.840 -0.010 0.000 0.744 91 L CB -0.378 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 -0.722 122.088 122.820 -0.016 0.000 2.119 92 A HA -0.078 4.242 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 0.816 52.841 52.037 -0.020 0.000 0.692 92 A CB -0.362 18.626 19.000 -0.020 0.000 0.799 92 A HN 0.365 nan 8.150 nan 0.000 0.458 93 K N -0.620 119.771 120.400 -0.014 0.000 2.551 93 K HA 0.219 4.539 4.320 -0.000 0.000 0.192 93 K C 1.020 177.613 176.600 -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 32.510 32.500 -0.009 0.000 0.831 93 K HN 0.623 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 0.995 175.671 174.700 -0.039 0.000 1.048 95 T CA -0.114 61.962 62.100 -0.040 0.000 1.033 95 T CB 1.205 70.042 68.868 -0.051 0.000 1.010 95 T HN 0.165 nan 8.240 nan 0.000 0.469 96 G N 2.860 111.637 108.800 -0.038 0.000 2.499 96 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.221 96 G HA3 -0.192 3.768 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 0.297 45.376 45.100 -0.035 0.000 0.749 96 G HN 0.695 nan 8.290 nan 0.000 0.568 97 K N 0.281 120.650 120.400 -0.051 0.000 2.277 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 1.044 97 K CA 1.129 57.381 56.287 -0.059 0.000 0.932 97 K CB -0.487 31.965 32.500 -0.079 0.000 0.726 97 K HN 0.545 nan 8.250 nan 0.000 0.473 98 N N -0.285 118.390 118.700 -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 0.781 53.811 53.050 -0.033 0.000 0.627 98 N CB -0.829 37.640 38.487 -0.030 0.000 0.899 98 N HN 0.038 nan 8.380 nan 0.000 0.517 99 V N 2.150 122.045 119.914 -0.032 0.000 2.962 99 V HA 0.958 5.078 4.120 -0.000 0.000 0.313 99 V C 0.843 176.924 176.094 -0.022 0.000 1.099 99 V CA 0.330 62.611 62.300 -0.031 0.000 0.971 99 V CB 1.734 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 4.455 127.265 122.820 -0.018 0.000 2.398 100 A HA 0.770 5.090 4.320 -0.000 0.000 0.264 100 A C 0.092 177.669 177.584 -0.011 0.000 1.564 100 A CA 0.240 52.269 52.037 -0.013 0.000 0.828 100 A CB 0.055 19.049 19.000 -0.010 0.000 1.444 100 A HN 1.799 nan 8.150 nan 0.000 0.565 101 L N -0.271 120.946 121.223 -0.010 0.000 2.986 101 L HA 0.099 4.439 4.340 -0.000 0.000 0.224 101 L C -1.046 175.814 176.870 -0.016 0.000 1.096 101 L CA -0.492 54.342 54.840 -0.009 0.000 1.139 101 L CB -0.314 41.740 42.059 -0.008 0.000 1.347 101 L HN 0.781 nan 8.230 nan 0.000 0.651 102 N N 0.619 119.306 118.700 -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 -0.182 52.845 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 1.096 120.962 119.914 -0.079 0.000 2.610 103 V HA 0.150 4.270 4.120 -0.000 0.000 0.288 103 V C -0.585 175.435 176.094 -0.124 0.000 1.055 103 V CA -0.602 61.639 62.300 -0.098 0.000 0.902 103 V CB 1.626 33.418 31.823 -0.052 0.000 1.030 103 V HN 0.529 nan 8.190 nan 0.000 0.448 104 Q N 2.363 122.028 119.800 -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 0.981 121.164 120.200 -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 1.330 31.031 29.700 0.002 0.000 1.109 105 E HN 0.279 nan 8.360 nan 0.000 0.394 106 V N 4.477 124.423 119.914 0.052 0.000 2.408 106 V HA 0.017 4.137 4.120 -0.000 0.000 0.267 106 V C -0.542 175.573 176.094 0.035 0.000 1.047 106 V CA -0.480 61.856 62.300 0.060 0.000 0.937 106 V CB 0.860 32.715 31.823 0.053 0.000 0.999 106 V HN 0.621 nan 8.190 nan 0.000 0.472 107 Q N 4.752 124.573 119.800 0.034 0.000 2.431 107 Q HA 0.294 4.634 4.340 -0.000 0.000 0.234 107 Q C 0.276 176.284 176.000 0.013 0.000 1.203 107 Q CA 0.208 56.023 55.803 0.020 0.000 0.902 107 Q CB -0.634 28.116 28.738 0.020 0.000 1.455 107 Q HN 0.740 nan 8.270 nan 0.000 0.515 108 N N 1.968 120.673 118.700 0.009 0.000 2.438 108 N HA -0.104 4.636 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 0.355 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 0.670 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 0.840 176.349 175.510 -0.002 0.000 1.156 110 N CA 0.295 53.343 53.050 -0.005 0.000 0.839 110 N CB -0.225 38.261 38.487 -0.002 0.000 0.989 110 N HN 0.183 nan 8.380 nan 0.000 0.468 111 L N -1.125 120.096 121.223 -0.003 0.000 3.439 111 L HA 0.310 4.650 4.340 -0.000 0.000 0.313 111 L C -0.459 176.408 176.870 -0.005 0.000 1.292 111 L CA 0.041 54.881 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 0.668 116.361 115.700 -0.011 0.000 2.528 112 S HA 0.413 4.883 4.470 -0.000 0.000 0.303 112 S C 1.222 175.799 174.600 -0.037 0.000 1.123 112 S CA -0.008 58.181 58.200 -0.019 0.000 1.138 112 S CB 1.761 64.954 63.200 -0.012 0.000 0.984 112 S HN 0.337 nan 8.310 nan 0.000 0.474 113 A N 5.943 128.733 122.820 -0.051 0.000 1.915 113 A HA -0.119 4.201 4.320 -0.000 0.000 0.220 113 A C -0.549 176.960 177.584 -0.125 0.000 1.198 113 A CA 1.942 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 -0.123 nan 4.420 nan 0.000 0.215 114 P C 1.504 178.764 177.300 -0.066 0.000 1.153 114 P CA 0.927 63.976 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 -1.113 120.084 121.223 -0.043 0.000 1.988 115 L HA -0.137 4.203 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 1.369 56.191 54.840 -0.030 0.000 0.744 115 L CB -1.410 40.638 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 2.741 178.795 176.094 -0.066 0.000 1.065 116 V CA 1.941 64.211 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 -0.312 122.452 122.820 -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 2.153 54.117 52.037 -0.121 0.000 0.615 117 A CB -0.705 18.188 19.000 -0.178 0.000 0.838 117 A HN 0.592 nan 8.150 nan 0.000 0.444 118 Q N -1.156 118.586 119.800 -0.097 0.000 2.152 118 Q HA -0.276 4.064 4.340 -0.000 0.000 0.206 118 Q C 2.281 178.254 176.000 -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 0.645 121.111 120.500 -0.058 0.000 2.094 119 R HA -0.169 4.171 4.340 -0.000 0.000 0.239 119 R C 1.913 178.153 176.300 -0.101 0.000 1.137 119 R CA 2.004 58.057 56.100 -0.078 0.000 0.943 119 R CB -0.834 29.426 30.300 -0.067 0.000 0.850 119 R HN 0.143 nan 8.270 nan 0.000 0.433 120 V N 0.926 120.789 119.914 -0.085 0.000 2.453 120 V HA -0.104 4.016 4.120 -0.000 0.000 0.247 120 V C 2.455 178.499 176.094 -0.082 0.000 1.048 120 V CA 1.701 63.953 62.300 -0.080 0.000 1.049 120 V CB -1.086 30.707 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 -0.284 4.036 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 2.176 54.160 52.037 -0.088 0.000 0.631 121 A CB -0.489 18.434 19.000 -0.127 0.000 0.822 121 A HN 0.636 nan 8.150 nan 0.000 0.447 122 E N -0.471 119.686 120.200 -0.072 0.000 2.017 122 E HA -0.239 4.111 4.350 -0.000 0.000 0.193 122 E C 2.353 178.858 176.600 -0.159 0.000 0.997 122 E CA 1.395 57.746 56.400 -0.082 0.000 0.804 122 E CB -0.298 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 0.429 120.065 119.800 -0.273 0.000 2.096 123 Q HA -0.230 4.110 4.340 -0.000 0.000 0.208 123 Q C 2.369 178.253 176.000 -0.192 0.000 0.993 123 Q CA 1.544 57.036 55.803 -0.518 0.000 0.862 123 Q CB -0.392 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 0.795 121.330 120.570 -0.060 0.000 2.264 124 I HA -0.267 3.903 4.170 -0.000 0.000 0.248 124 I C 2.025 178.178 176.117 0.059 0.000 1.111 124 I CA 1.251 62.582 61.300 0.052 0.000 1.382 124 I CB -0.396 37.631 38.000 0.044 0.000 1.060 124 I HN 0.254 nan 8.210 nan 0.000 0.418 125 E N 0.753 120.953 120.200 -0.000 0.000 2.152 125 E HA -0.141 4.209 4.350 -0.000 0.000 0.192 125 E C 2.075 178.696 176.600 0.035 0.000 0.983 125 E CA 0.654 57.048 56.400 -0.010 0.000 0.818 125 E CB -0.049 29.634 29.700 -0.027 0.000 0.758 125 E HN 0.496 nan 8.360 nan 0.000 0.467 126 R N 0.389 120.932 120.500 0.071 0.000 2.307 126 R HA 0.115 4.455 4.340 -0.000 0.000 0.199 126 R C 0.111 176.594 176.300 0.305 0.000 1.000 126 R CA 0.161 56.369 56.100 0.180 0.000 1.023 126 R CB 0.097 30.521 30.300 0.206 0.000 0.908 126 R HN 0.059 nan 8.270 nan 0.000 0.473 127 R N -1.071 119.600 120.500 0.285 0.000 3.493 127 R HA -0.123 4.217 4.340 -0.000 0.000 0.297 127 R C -1.034 175.441 176.300 0.291 0.000 1.145 127 R CA 0.141 56.392 56.100 0.252 0.000 0.792 127 R CB -2.324 28.070 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 0.501 5.028 4.527 0.000 0.000 0.319 128 F C 1.479 177.304 175.800 0.042 0.000 1.129 128 F CA -0.549 57.473 58.000 0.035 0.000 1.109 128 F CB 0.515 39.531 39.000 0.027 0.000 1.262 128 F HN 0.166 nan 8.300 nan 0.000 0.534 129 A N 1.823 124.753 122.820 0.182 0.000 2.484 129 A HA 0.365 4.685 4.320 -0.000 0.000 0.268 129 A C 1.008 178.677 177.584 0.141 0.000 1.114 129 A CA -0.406 51.703 52.037 0.119 0.000 0.780 129 A CB -0.397 18.645 19.000 0.070 0.000 1.061 129 A HN 0.692 nan 8.150 nan 0.000 0.505 130 V N 4.389 124.375 119.914 0.120 0.000 2.219 130 V HA -0.321 3.799 4.120 -0.000 0.000 0.248 130 V C 2.596 178.746 176.094 0.092 0.000 1.053 130 V CA 2.450 64.814 62.300 0.106 0.000 1.009 130 V CB -1.157 30.723 31.823 0.096 0.000 0.636 130 V HN 1.041 nan 8.190 nan 0.000 0.445 131 R N -0.167 120.382 120.500 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 1.981 58.129 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 -0.223 120.325 120.500 0.080 0.000 2.088 132 R HA -0.117 4.223 4.340 -0.000 0.000 0.232 132 R C 2.426 178.778 176.300 0.087 0.000 1.136 132 R CA 1.495 57.644 56.100 0.082 0.000 0.926 132 R CB -0.687 29.667 30.300 0.091 0.000 0.837 132 R HN 0.257 nan 8.270 nan 0.000 0.429 133 A N 1.452 124.337 122.820 0.108 0.000 1.940 133 A HA -0.247 4.073 4.320 -0.000 0.000 0.221 133 A C 2.224 179.838 177.584 0.051 0.000 1.190 133 A CA 1.879 53.966 52.037 0.083 0.000 0.647 133 A CB -0.831 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 -0.812 119.792 120.570 0.058 0.000 2.133 134 I HA -0.284 3.886 4.170 -0.000 0.000 0.238 134 I C 2.502 178.650 176.117 0.052 0.000 1.074 134 I CA 1.908 63.238 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 0.274 nan 8.210 nan 0.000 0.404 135 K N 0.510 120.948 120.400 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 1.681 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 0.266 120.095 119.800 0.049 0.000 2.014 136 Q HA -0.214 4.126 4.340 -0.000 0.000 0.207 136 Q C 2.291 178.309 176.000 0.030 0.000 0.993 136 Q CA 1.900 57.728 55.803 0.041 0.000 0.850 136 Q CB -0.320 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 0.123 122.957 122.820 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 2.027 54.071 52.037 0.012 0.000 0.637 137 A CB -1.087 17.915 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 64.425 62.300 0.034 0.000 1.051 138 V CB -0.801 31.049 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 1.773 57.596 55.803 0.032 0.000 0.837 139 Q CB -0.387 28.370 28.738 0.032 0.000 0.902 139 Q HN 0.615 nan 8.270 nan 0.000 0.423 140 R N -0.288 120.224 120.500 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 1.994 58.103 56.100 0.014 0.000 0.937 140 R CB -1.052 29.253 30.300 0.008 0.000 0.863 140 R HN 0.116 nan 8.270 nan 0.000 0.435 141 V N 1.045 120.969 119.914 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 1.970 64.281 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 0.279 nan 8.190 nan 0.000 0.447 142 M N -0.272 119.347 119.600 0.031 0.000 2.319 142 M HA -0.050 4.430 4.480 -0.000 0.000 0.265 142 M C 1.888 178.204 176.300 0.027 0.000 1.068 142 M CA 1.474 56.796 55.300 0.036 0.000 1.118 142 M CB -0.619 32.007 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 0.015 4.365 4.350 -0.000 0.000 0.194 143 E C -0.375 176.232 176.600 0.012 0.000 1.062 143 E CA 0.408 56.819 56.400 0.018 0.000 0.867 143 E CB 0.189 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 -0.844 114.863 115.700 0.010 0.000 2.235 144 S HA 0.601 5.071 4.470 -0.000 0.000 0.152 144 S C 0.310 174.911 174.600 0.001 0.000 1.649 144 S CA -0.371 57.832 58.200 0.005 0.000 1.277 144 S CB 0.793 63.995 63.200 0.004 0.000 1.299 144 S HN 0.345 nan 8.310 nan 0.000 0.388 145 G N 1.586 110.386 108.800 -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 -0.028 45.065 45.100 -0.011 0.000 0.936 145 G HN 2.311 nan 8.290 nan 0.000 0.583 146 A N -1.335 121.468 122.820 -0.028 0.000 2.428 146 A HA 0.060 4.380 4.320 -0.000 0.000 0.683 146 A C 0.834 178.406 177.584 -0.021 0.000 0.144 146 A CA 1.942 53.963 52.037 -0.027 0.000 0.064 146 A CB -0.734 18.278 19.000 0.021 0.000 3.958 146 A HN 1.566 nan 8.150 nan 0.000 0.546 147 K N 0.949 121.304 120.400 -0.076 0.000 2.404 147 K HA 0.346 4.666 4.320 -0.000 0.000 0.194 147 K C 0.854 177.606 176.600 0.254 0.000 1.023 147 K CA 0.832 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 0.173 109.128 108.800 0.258 0.000 2.429 148 G HA2 0.522 4.482 3.960 -0.000 0.000 0.300 148 G HA3 0.522 4.482 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 0.683 123.581 122.820 0.130 0.000 2.599 149 A HA 0.998 5.318 4.320 -0.000 0.000 0.290 149 A C -0.925 176.686 177.584 0.045 0.000 1.101 149 A CA -0.407 51.691 52.037 0.101 0.000 0.674 149 A CB 2.371 21.418 19.000 0.078 0.000 1.277 149 A HN 1.471 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 1.918 34.273 32.500 -0.242 0.000 1.347 150 K HN 0.698 nan 8.250 nan 0.000 0.425 151 V N 4.585 124.458 119.914 -0.068 0.000 2.823 151 V HA 0.636 4.756 4.120 -0.000 0.000 0.312 151 V C -0.528 175.514 176.094 -0.086 0.000 1.072 151 V CA -0.823 61.460 62.300 -0.028 0.000 0.937 151 V CB 1.909 33.730 31.823 -0.004 0.000 1.013 151 V HN 0.687 nan 8.190 nan 0.000 0.430 152 I N 2.887 123.438 120.570 -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 2.262 40.230 38.000 -0.054 0.000 1.234 152 I HN 0.265 nan 8.210 nan 0.000 0.425 153 V N 4.988 124.940 119.914 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 1.849 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 4.319 120.091 115.700 0.120 0.000 2.118 154 S HA 0.284 4.754 4.470 -0.000 0.000 0.160 154 S C 0.584 175.245 174.600 0.103 0.000 1.407 154 S CA 0.501 58.772 58.200 0.119 0.000 2.425 154 S CB -0.340 62.942 63.200 0.138 0.000 0.270 154 S HN 1.319 nan 8.310 nan 0.000 0.349 155 G N -2.276 106.585 108.800 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 -0.638 174.312 174.900 0.084 0.000 1.375 155 G CA -1.007 44.142 45.100 0.082 0.000 0.890 155 G HN 0.574 nan 8.290 nan 0.000 0.476 156 R N -0.713 119.810 120.500 0.037 0.000 3.480 156 R HA -0.128 4.212 4.340 -0.000 0.000 0.345 156 R C 0.143 176.394 176.300 -0.081 0.000 1.106 156 R CA -0.023 56.057 56.100 -0.033 0.000 0.845 156 R CB -1.707 28.609 30.300 0.026 0.000 1.556 156 R HN 0.594 nan 8.270 nan 0.000 0.476 157 I N 1.179 121.741 120.570 -0.013 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 2.050 63.355 61.300 0.008 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 4.592 113.368 108.800 -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 0.330 45.386 45.100 -0.073 0.000 0.698 158 G HN 1.602 nan 8.290 nan 0.000 0.521 159 G N -1.363 106.964 108.800 -0.789 0.000 2.162 159 G HA2 0.151 4.111 3.960 -0.000 0.000 0.260 159 G HA3 0.151 4.111 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 -1.375 0.000 0.655 159 G HN 2.362 nan 8.290 nan 0.000 0.533 160 A N 0.001 122.627 122.820 -0.324 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 1.417 53.355 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 0.744 120.895 120.200 -0.081 0.000 2.209 161 E HA -0.156 4.194 4.350 -0.000 0.000 0.196 161 E C 0.237 176.821 176.600 -0.028 0.000 0.993 161 E CA 0.932 57.304 56.400 -0.046 0.000 0.819 161 E CB 0.099 29.782 29.700 -0.027 0.000 0.745 161 E HN 0.684 nan 8.360 nan 0.000 0.477 162 Q N 0.271 120.055 119.800 -0.028 0.000 2.340 162 Q HA 0.349 4.689 4.340 -0.000 0.000 0.259 162 Q C -1.046 174.949 176.000 -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 30.457 28.738 -0.008 0.000 1.228 162 Q HN 0.203 nan 8.270 nan 0.000 0.449 163 A N 4.665 127.489 122.820 0.007 0.000 2.520 163 A HA 0.225 4.545 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 0.253 52.303 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 0.996 121.516 120.500 0.035 0.000 3.234 164 R HA 0.835 5.175 4.340 -0.000 0.000 0.223 164 R C -1.044 175.297 176.300 0.068 0.000 1.644 164 R CA -0.778 55.348 56.100 0.044 0.000 1.009 164 R CB 0.850 31.172 30.300 0.036 0.000 1.959 164 R HN 0.534 nan 8.270 nan 0.000 0.534 165 T N 1.005 115.611 114.554 0.087 0.000 3.705 165 T HA 0.145 4.495 4.350 -0.000 0.000 0.342 165 T C -1.611 173.187 174.700 0.162 0.000 1.043 165 T CA -0.581 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 0.342 nan 8.240 nan 0.000 0.467 166 E N 1.396 121.689 120.200 0.156 0.000 2.242 166 E HA 0.642 4.992 4.350 -0.000 0.000 0.275 166 E C -0.684 176.061 176.600 0.242 0.000 1.002 166 E CA -0.448 56.067 56.400 0.191 0.000 0.841 166 E CB 0.977 30.756 29.700 0.132 0.000 1.109 166 E HN 0.511 nan 8.360 nan 0.000 0.394 167 W N 2.228 123.543 121.300 0.025 0.000 1.877 167 W HA 0.676 5.336 4.660 0.000 0.000 0.645 167 W C -0.393 176.140 176.519 0.022 0.000 1.412 167 W CA 0.710 58.066 57.345 0.018 0.000 0.998 167 W CB -0.151 29.312 29.460 0.005 0.000 3.511 167 W HN 0.591 nan 8.180 nan 0.000 0.755 168 A N 0.135 123.198 122.820 0.404 0.000 2.435 168 A HA 0.436 4.756 4.320 -0.000 0.000 0.686 168 A C -0.822 176.827 177.584 0.109 0.000 0.138 168 A CA -0.446 51.724 52.037 0.222 0.000 0.025 168 A CB -1.658 17.414 19.000 0.119 0.000 3.973 168 A HN 1.744 nan 8.150 nan 0.000 0.548 169 A N 2.592 125.512 122.820 0.168 0.000 2.605 169 A HA 0.871 5.191 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 -0.043 52.046 52.037 0.088 0.000 0.682 169 A CB 1.285 20.312 19.000 0.044 0.000 1.278 169 A HN 1.476 nan 8.150 nan 0.000 0.410 170 Q N 0.090 119.936 119.800 0.077 0.000 2.377 170 Q HA 0.580 4.920 4.340 -0.000 0.000 0.279 170 Q C 0.068 176.118 176.000 0.083 0.000 1.049 170 Q CA -0.233 55.617 55.803 0.079 0.000 0.825 170 Q CB 2.355 31.135 28.738 0.070 0.000 1.401 170 Q HN 2.533 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 -0.276 3.684 3.960 -0.000 0.000 0.421 171 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.421 171 G C -0.661 174.298 174.900 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 0.215 176.405 176.300 -0.182 0.000 0.988 172 R CA 0.653 56.740 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 4.293 124.032 119.914 -0.290 0.000 2.886 173 V HA 0.085 4.205 4.120 -0.000 0.000 0.368 173 V C -1.997 173.915 176.094 -0.302 0.000 1.313 173 V CA -1.007 61.105 62.300 -0.313 0.000 1.491 173 V CB 1.110 32.852 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 1.106 178.353 177.300 -0.088 0.000 1.359 174 P CA 0.328 63.302 63.100 -0.210 0.000 1.239 174 P CB 0.711 32.264 31.700 -0.245 0.000 1.549 175 L N 1.483 122.690 121.223 -0.027 0.000 2.201 175 L HA -0.166 4.174 4.340 -0.000 0.000 0.212 175 L C 2.048 178.934 176.870 0.027 0.000 1.105 175 L CA 1.471 56.318 54.840 0.010 0.000 0.775 175 L CB -0.770 41.265 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 1.018 176.416 175.328 0.116 0.000 1.059 176 H CA 0.566 56.624 56.048 0.017 0.000 1.363 176 H CB 0.041 29.794 29.762 -0.016 0.000 1.410 176 H HN 0.003 nan 8.280 nan 0.000 0.528 177 T N 1.518 116.179 114.554 0.179 0.000 2.765 177 T HA 0.022 4.372 4.350 -0.000 0.000 0.284 177 T C 0.006 174.794 174.700 0.147 0.000 0.946 177 T CA -0.442 61.737 62.100 0.132 0.000 1.185 177 T CB -0.423 68.482 68.868 0.060 0.000 0.887 177 T HN 0.089 nan 8.240 nan 0.000 0.532 178 L N 7.726 129.027 121.223 0.130 0.000 2.384 178 L HA 0.429 4.769 4.340 -0.000 0.000 0.258 178 L C 1.127 177.980 176.870 -0.027 0.000 1.266 178 L CA 0.537 55.373 54.840 -0.006 0.000 1.162 178 L CB -0.726 41.269 42.059 -0.106 0.000 1.375 178 L HN 0.795 nan 8.230 nan 0.000 0.420 179 R N 1.980 122.491 120.500 0.017 0.000 2.496 179 R HA -0.012 4.328 4.340 -0.000 0.000 0.034 179 R C 0.689 177.055 176.300 0.109 0.000 0.510 179 R CA 0.833 56.955 56.100 0.036 0.000 0.906 179 R CB -1.291 29.030 30.300 0.036 0.000 0.836 179 R HN 0.410 nan 8.270 nan 0.000 0.579 180 A N 1.982 124.892 122.820 0.151 0.000 1.851 180 A HA -0.081 4.239 4.320 -0.000 0.000 0.216 180 A C 0.866 178.669 177.584 0.364 0.000 1.195 180 A CA 1.981 54.203 52.037 0.309 0.000 0.622 180 A CB -0.439 18.665 19.000 0.173 0.000 0.831 180 A HN 0.755 nan 8.150 nan 0.000 0.444 181 N N -1.951 116.887 118.700 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 0.613 53.760 53.050 0.163 0.000 0.667 181 N CB -1.916 36.629 38.487 0.097 0.000 1.005 181 N HN 0.416 nan 8.380 nan 0.000 0.573 182 I N 0.824 121.523 120.570 0.216 0.000 2.362 182 I HA 0.271 4.441 4.170 -0.000 0.000 0.289 182 I C 0.212 176.415 176.117 0.143 0.000 0.994 182 I CA -0.908 60.535 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 0.302 nan 8.210 nan 0.000 0.451 183 D N 5.779 126.245 120.400 0.111 0.000 2.312 183 D HA 0.105 4.745 4.640 -0.000 0.000 0.252 183 D C -1.185 175.115 176.300 0.000 0.000 1.150 183 D CA 0.199 54.230 54.000 0.051 0.000 0.870 183 D CB 0.719 41.532 40.800 0.022 0.000 1.153 183 D HN 0.318 nan 8.370 nan 0.000 0.457 184 Y N 2.329 122.527 120.300 -0.169 0.000 2.360 184 Y HA 0.605 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 1.772 39.922 38.460 -0.517 0.000 1.201 184 Y HN 0.386 nan 8.280 nan 0.000 0.458 185 G N 5.389 113.590 108.800 -0.999 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 -2.556 171.963 174.900 -0.634 0.000 1.439 185 G CA -0.602 44.149 45.100 -0.582 0.000 1.066 185 G HN 0.539 nan 8.290 nan 0.000 0.527 186 F N 2.517 122.188 119.950 -0.465 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 -0.271 0.000 0.949 186 F CB 2.213 41.173 39.000 -0.065 0.000 1.142 186 F HN 0.730 nan 8.300 nan 0.000 0.457 187 A N 6.928 129.160 122.820 -0.981 0.000 2.393 187 A HA 0.606 4.926 4.320 -0.000 0.000 0.306 187 A C -1.212 175.731 177.584 -1.069 0.000 1.050 187 A CA -0.683 50.859 52.037 -0.825 0.000 0.724 187 A CB 1.157 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 0.705 5.045 4.340 -0.000 0.000 0.157 188 L C 0.772 177.505 176.870 -0.229 0.000 1.227 188 L CA 1.023 55.606 54.840 -0.429 0.000 1.557 188 L CB 0.951 42.874 42.059 -0.227 0.000 2.290 188 L HN 1.401 nan 8.230 nan 0.000 0.495 189 A N 0.486 123.231 122.820 -0.125 0.000 1.778 189 A HA 0.180 4.500 4.320 -0.000 0.000 0.236 189 A C -0.256 177.284 177.584 -0.072 0.000 2.310 189 A CA -0.580 51.405 52.037 -0.086 0.000 2.051 189 A CB -0.537 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 0.451 120.905 120.500 -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 57.046 56.100 -0.079 0.000 1.099 190 R CB 0.345 30.606 30.300 -0.064 0.000 0.965 190 R HN 0.492 nan 8.270 nan 0.000 0.428 191 T N 0.219 114.661 114.554 -0.187 0.000 2.853 191 T HA 0.085 4.435 4.350 -0.000 0.000 0.311 191 T C 0.953 175.453 174.700 -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 1.616 176.269 174.700 -0.079 0.000 1.034 192 T CA 2.264 64.271 62.100 -0.156 0.000 1.149 192 T CB -0.444 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 0.192 120.506 120.300 0.023 0.000 2.478 193 Y HA 0.579 5.129 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 -0.410 57.703 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 0.246 nan 8.280 nan 0.000 0.530 194 G N -0.315 108.486 108.800 0.003 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 -1.661 173.257 174.900 0.030 0.000 1.412 194 G CA -0.736 44.402 45.100 0.062 0.000 0.990 194 G HN 0.101 nan 8.290 nan 0.000 0.637 195 V N 0.522 120.464 119.914 0.048 0.000 2.740 195 V HA 0.476 4.596 4.120 -0.000 0.000 0.303 195 V C 0.554 176.706 176.094 0.096 0.000 1.054 195 V CA 0.243 62.573 62.300 0.050 0.000 1.106 195 V CB 0.839 32.700 31.823 0.062 0.000 0.957 195 V HN 0.631 nan 8.190 nan 0.000 0.486 196 L N 4.586 125.862 121.223 0.087 0.000 2.504 196 L HA 0.502 4.842 4.340 -0.000 0.000 0.265 196 L C 0.484 177.421 176.870 0.112 0.000 0.975 196 L CA -0.489 54.422 54.840 0.120 0.000 0.864 196 L CB 1.434 43.575 42.059 0.138 0.000 1.212 196 L HN 0.734 nan 8.230 nan 0.000 0.416 197 G N 2.067 110.992 108.800 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 -0.413 174.635 174.900 0.246 0.000 1.266 197 G CA -0.156 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 2.279 122.254 119.914 0.101 0.000 2.531 198 V HA 0.410 4.530 4.120 -0.000 0.000 0.301 198 V C -0.157 176.003 176.094 0.110 0.000 1.034 198 V CA -0.826 61.501 62.300 0.044 0.000 0.865 198 V CB 1.777 33.546 31.823 -0.090 0.000 0.995 198 V HN 0.736 nan 8.190 nan 0.000 0.424 199 K N 3.305 123.770 120.400 0.109 0.000 2.292 199 K HA 0.853 5.173 4.320 -0.000 0.000 0.257 199 K C -0.587 175.982 176.600 -0.052 0.000 0.940 199 K CA -0.471 55.826 56.287 0.018 0.000 0.811 199 K CB 2.494 35.081 32.500 0.145 0.000 1.120 199 K HN 0.775 nan 8.250 nan 0.000 0.428 200 A N 3.173 125.850 122.820 -0.238 0.000 2.331 200 A HA 0.605 4.925 4.320 -0.000 0.000 0.320 200 A C -1.633 175.827 177.584 -0.207 0.000 1.138 200 A CA -0.579 51.376 52.037 -0.136 0.000 0.790 200 A CB 0.453 19.368 19.000 -0.142 0.000 1.206 200 A HN 0.656 nan 8.150 nan 0.000 0.470 201 Y N 1.837 122.078 120.300 -0.098 0.000 2.331 201 Y HA 0.594 5.144 4.550 -0.000 0.000 0.334 201 Y C -0.141 175.763 175.900 0.007 0.000 0.960 201 Y CA -0.480 57.601 58.100 -0.032 0.000 1.130 201 Y CB 1.833 40.277 38.460 -0.027 0.000 1.164 201 Y HN 0.529 nan 8.280 nan 0.000 0.458 202 I N 4.388 125.061 120.570 0.171 0.000 2.498 202 I HA 0.287 4.457 4.170 -0.000 0.000 0.290 202 I C -1.189 175.072 176.117 0.240 0.000 1.032 202 I CA -0.927 60.469 61.300 0.161 0.000 1.073 202 I CB 1.821 39.868 38.000 0.079 0.000 1.251 202 I HN 0.380 nan 8.210 nan 0.000 0.426 203 F N 7.861 127.846 119.950 0.059 0.000 2.420 203 F HA 0.757 5.284 4.527 -0.000 0.000 0.342 203 F C -1.196 174.626 175.800 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 5.455 126.427 121.223 -0.418 0.000 2.422 204 L HA 0.761 5.101 4.340 -0.000 0.000 0.264 204 L C 0.665 177.174 176.870 -0.601 0.000 0.984 204 L CA -0.808 53.760 54.840 -0.452 0.000 0.819 204 L CB 1.255 43.213 42.059 -0.168 0.000 1.330 204 L HN 0.920 nan 8.230 nan 0.000 0.410 205 G N 1.440 109.940 108.800 -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 -0.313 0.000 1.347 205 G CA 1.403 46.305 45.100 -0.330 0.000 0.979 205 G HN 1.023 nan 8.290 nan 0.000 0.534 206 E N -3.962 116.196 120.200 -0.070 0.000 2.879 206 E HA 0.185 4.535 4.350 -0.000 0.000 0.286 206 E C 1.164 177.806 176.600 0.070 0.000 1.111 206 E CA 0.131 56.585 56.400 0.091 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