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 1ryp_1_W DATA FIRST_RESID 1 DATA SEQUENCE TTIVGVKFNN GVVIAADTRS TQGPIVADKN CAKLHRISPK IWCAGAGTAA DATA SEQUENCE DTEAVTQLIG SNIELHSLYT SREPRVVSAL QMLKQHLFKY QGHIGAYLIV DATA SEQUENCE AGVDPTGSHL FSIHAHGSTD VGYYLSLGSG SLAAMAVLES HWKQDLTKEE DATA SEQUENCE AIKLASDAIQ AGIWNDLGSG SNVDVCVMEI GKDAEYLRNY LTPNVREEKQ DATA SEQUENCE KSYKFPRGTT AVLKESIVNI CD 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 1 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.697 174.700 -0.005 0.000 1.109 1 T CA 0.000 62.099 62.100 -0.002 0.000 1.349 1 T CB 0.000 68.875 68.868 0.012 0.000 0.612 2 T N 3.313 117.864 114.554 -0.003 0.000 2.890 2 T HA 0.713 5.063 4.350 0.000 0.000 0.295 2 T C -0.333 174.376 174.700 0.015 0.000 0.993 2 T CA -0.673 61.427 62.100 0.001 0.000 0.979 2 T CB 0.301 69.160 68.868 -0.014 0.000 0.967 2 T HN 0.686 nan 8.240 nan 0.000 0.441 3 I N 1.088 121.676 120.570 0.030 0.000 2.608 3 I HA 0.954 5.124 4.170 0.000 0.000 0.295 3 I C -0.577 175.571 176.117 0.052 0.000 1.049 3 I CA -1.412 59.915 61.300 0.045 0.000 1.063 3 I CB 2.085 40.121 38.000 0.060 0.000 1.248 3 I HN 0.451 nan 8.210 nan 0.000 0.424 4 V N 1.260 121.210 119.914 0.061 0.000 3.160 4 V HA 1.053 5.173 4.120 0.000 0.000 0.310 4 V C -0.331 175.812 176.094 0.082 0.000 1.181 4 V CA -0.364 61.981 62.300 0.075 0.000 1.047 4 V CB 1.520 33.397 31.823 0.090 0.000 1.068 4 V HN 1.164 nan 8.190 nan 0.000 0.441 5 G N 0.178 109.035 108.800 0.095 0.000 2.719 5 G HA2 0.665 4.625 3.960 0.000 0.000 0.298 5 G HA3 0.665 4.625 3.960 0.000 0.000 0.298 5 G C -1.735 173.254 174.900 0.147 0.000 1.433 5 G CA -0.640 44.519 45.100 0.098 0.000 1.034 5 G HN 1.174 nan 8.290 nan 0.000 0.517 6 V N 2.013 122.043 119.914 0.194 0.000 2.623 6 V HA 0.440 4.560 4.120 0.000 0.000 0.304 6 V C -0.059 176.245 176.094 0.351 0.000 1.054 6 V CA -1.030 61.458 62.300 0.312 0.000 0.882 6 V CB 1.943 33.963 31.823 0.329 0.000 1.002 6 V HN 0.732 nan 8.190 nan 0.000 0.424 7 K N 3.897 124.539 120.400 0.402 0.000 2.205 7 K HA 0.627 4.947 4.320 0.000 0.000 0.279 7 K C -0.838 176.030 176.600 0.447 0.000 1.027 7 K CA -0.272 56.206 56.287 0.318 0.000 0.932 7 K CB 0.969 33.611 32.500 0.237 0.000 1.032 7 K HN 0.593 nan 8.250 nan 0.000 0.466 8 F N 1.522 121.562 119.950 0.150 0.000 2.661 8 F HA 0.356 4.883 4.527 0.000 0.000 0.347 8 F C 1.203 177.041 175.800 0.063 0.000 1.086 8 F CA -1.209 56.842 58.000 0.086 0.000 1.016 8 F CB 0.010 39.028 39.000 0.031 0.000 1.368 8 F HN 0.548 nan 8.300 nan 0.000 0.505 9 N N 0.524 119.343 118.700 0.198 0.000 2.091 9 N HA -0.257 4.483 4.740 0.000 0.000 0.193 9 N C 0.329 175.791 175.510 -0.081 0.000 1.021 9 N CA 2.326 55.408 53.050 0.054 0.000 0.862 9 N CB -0.664 37.873 38.487 0.084 0.000 1.018 9 N HN 0.737 nan 8.380 nan 0.000 0.429 10 N N -0.619 117.972 118.700 -0.181 0.000 2.365 10 N HA 0.393 5.133 4.740 0.000 0.000 0.257 10 N C -0.618 174.600 175.510 -0.488 0.000 1.287 10 N CA 0.241 53.160 53.050 -0.218 0.000 0.882 10 N CB 1.078 39.549 38.487 -0.026 0.000 1.250 10 N HN 0.538 nan 8.380 nan 0.000 0.507 11 G N -1.382 106.749 108.800 -1.115 0.000 2.435 11 G HA2 0.449 4.409 3.960 0.000 0.000 0.296 11 G HA3 0.449 4.409 3.960 0.000 0.000 0.296 11 G C -2.050 172.197 174.900 -1.087 0.000 1.240 11 G CA -0.175 44.281 45.100 -1.073 0.000 0.872 11 G HN 0.141 nan 8.290 nan 0.000 0.480 12 V N -0.942 118.725 119.914 -0.412 0.000 3.048 12 V HA 0.756 4.876 4.120 0.000 0.000 0.303 12 V C -1.411 174.861 176.094 0.296 0.000 1.214 12 V CA -0.370 61.943 62.300 0.021 0.000 0.984 12 V CB 1.780 33.575 31.823 -0.046 0.000 1.054 12 V HN 1.709 nan 8.190 nan 0.000 0.430 13 V N 7.540 127.632 119.914 0.296 0.000 2.656 13 V HA 0.772 4.892 4.120 0.000 0.000 0.307 13 V C -0.666 175.486 176.094 0.098 0.000 1.051 13 V CA -0.346 62.049 62.300 0.158 0.000 0.893 13 V CB 1.730 33.603 31.823 0.084 0.000 0.999 13 V HN 0.973 nan 8.190 nan 0.000 0.426 14 I N 4.229 124.831 120.570 0.053 0.000 2.846 14 I HA 1.068 5.238 4.170 0.000 0.000 0.307 14 I C -0.319 175.819 176.117 0.034 0.000 1.053 14 I CA -0.758 60.579 61.300 0.063 0.000 1.050 14 I CB 2.050 40.104 38.000 0.090 0.000 1.239 14 I HN 0.896 nan 8.210 nan 0.000 0.439 15 A N 2.781 125.628 122.820 0.045 0.000 2.609 15 A HA 1.012 5.332 4.320 0.000 0.000 0.291 15 A C -1.250 176.359 177.584 0.042 0.000 1.096 15 A CA -0.190 51.864 52.037 0.029 0.000 0.684 15 A CB 1.623 20.628 19.000 0.008 0.000 1.282 15 A HN 1.646 nan 8.150 nan 0.000 0.412 16 A N 0.256 123.095 122.820 0.033 0.000 2.586 16 A HA 0.725 5.045 4.320 0.000 0.000 0.290 16 A C -1.123 176.463 177.584 0.004 0.000 1.086 16 A CA 0.018 52.071 52.037 0.027 0.000 0.665 16 A CB 0.800 19.827 19.000 0.045 0.000 1.279 16 A HN 1.220 nan 8.150 nan 0.000 0.423 17 D N -0.860 119.532 120.400 -0.013 0.000 2.511 17 D HA 0.447 5.087 4.640 0.000 0.000 0.276 17 D C 0.582 176.870 176.300 -0.020 0.000 1.220 17 D CA 0.580 54.556 54.000 -0.041 0.000 1.077 17 D CB 0.850 41.608 40.800 -0.070 0.000 1.126 17 D HN 0.755 nan 8.370 nan 0.000 0.583 18 T N -4.091 110.445 114.554 -0.029 0.000 3.275 18 T HA 0.178 4.528 4.350 0.000 0.000 0.298 18 T C 0.622 175.319 174.700 -0.006 0.000 0.988 18 T CA -0.661 61.433 62.100 -0.010 0.000 0.936 18 T CB 0.091 68.953 68.868 -0.010 0.000 1.159 18 T HN 0.438 nan 8.240 nan 0.000 0.519 19 R N 1.350 121.843 120.500 -0.012 0.000 2.297 19 R HA 0.599 4.939 4.340 0.000 0.000 0.308 19 R C -0.854 175.450 176.300 0.006 0.000 1.029 19 R CA -0.207 55.889 56.100 -0.005 0.000 0.929 19 R CB 0.855 31.146 30.300 -0.013 0.000 1.046 19 R HN 0.172 nan 8.270 nan 0.000 0.461 20 S N 2.411 118.118 115.700 0.012 0.000 2.473 20 S HA 0.457 4.927 4.470 0.000 0.000 0.307 20 S C -0.972 173.637 174.600 0.016 0.000 1.094 20 S CA -0.538 57.673 58.200 0.019 0.000 1.070 20 S CB 1.289 64.504 63.200 0.024 0.000 1.019 20 S HN 0.714 nan 8.310 nan 0.000 0.480 21 T N 2.254 116.818 114.554 0.017 0.000 2.893 21 T HA 0.581 4.931 4.350 0.000 0.000 0.291 21 T C -1.040 173.670 174.700 0.016 0.000 1.028 21 T CA -0.874 61.234 62.100 0.015 0.000 0.995 21 T CB 1.538 70.413 68.868 0.012 0.000 1.051 21 T HN 0.567 nan 8.240 nan 0.000 0.470 22 Q N 1.478 121.287 119.800 0.015 0.000 2.454 22 Q HA 0.515 4.855 4.340 0.000 0.000 0.255 22 Q C 0.832 176.840 176.000 0.013 0.000 1.034 22 Q CA -0.367 55.445 55.803 0.014 0.000 0.736 22 Q CB 1.292 30.038 28.738 0.014 0.000 1.210 22 Q HN 1.294 nan 8.270 nan 0.000 0.500 23 G N 3.848 112.656 108.800 0.013 0.000 2.556 23 G HA2 -0.276 3.684 3.960 0.000 0.000 0.283 23 G HA3 -0.276 3.684 3.960 0.000 0.000 0.283 23 G C -1.732 173.175 174.900 0.012 0.000 1.177 23 G CA 0.019 45.127 45.100 0.012 0.000 0.978 23 G HN 0.575 nan 8.290 nan 0.000 0.554 24 P HA 0.353 nan 4.420 nan 0.000 0.261 24 P C 0.260 177.567 177.300 0.012 0.000 1.268 24 P CA 0.127 63.235 63.100 0.012 0.000 0.833 24 P CB 0.330 32.037 31.700 0.012 0.000 1.231 25 I N 0.871 121.448 120.570 0.012 0.000 2.385 25 I HA 0.133 4.303 4.170 0.000 0.000 0.294 25 I C 0.505 176.629 176.117 0.012 0.000 0.988 25 I CA -1.052 60.254 61.300 0.011 0.000 1.265 25 I CB 2.008 40.014 38.000 0.010 0.000 1.388 25 I HN -0.319 nan 8.210 nan 0.000 0.480 26 V N 6.872 126.793 119.914 0.012 0.000 2.352 26 V HA 0.143 4.263 4.120 0.000 0.000 0.253 26 V C 1.365 177.467 176.094 0.012 0.000 1.083 26 V CA -0.056 62.251 62.300 0.012 0.000 0.993 26 V CB 0.510 32.341 31.823 0.013 0.000 1.111 26 V HN 0.983 nan 8.190 nan 0.000 0.490 27 A N 3.658 126.486 122.820 0.013 0.000 1.968 27 A HA -0.006 4.314 4.320 0.000 0.000 0.217 27 A C 0.978 178.571 177.584 0.015 0.000 1.169 27 A CA 1.073 53.119 52.037 0.014 0.000 0.638 27 A CB 0.014 19.023 19.000 0.015 0.000 0.812 27 A HN 0.699 nan 8.150 nan 0.000 0.446 28 D N -1.635 118.774 120.400 0.015 0.000 2.890 28 D HA 0.311 4.951 4.640 0.000 0.000 0.233 28 D C -0.062 176.246 176.300 0.013 0.000 1.306 28 D CA -0.392 53.618 54.000 0.016 0.000 0.929 28 D CB 1.184 41.996 40.800 0.020 0.000 1.512 28 D HN 0.060 nan 8.370 nan 0.000 0.568 29 K N 1.771 122.178 120.400 0.012 0.000 2.444 29 K HA 0.143 4.463 4.320 0.000 0.000 0.193 29 K C 0.576 177.179 176.600 0.005 0.000 1.024 29 K CA 0.146 56.438 56.287 0.008 0.000 1.077 29 K CB 0.369 32.875 32.500 0.010 0.000 0.833 29 K HN 0.270 nan 8.250 nan 0.000 0.517 30 N N 1.042 119.747 118.700 0.009 0.000 2.636 30 N HA 0.052 4.792 4.740 0.000 0.000 0.287 30 N C -0.580 174.941 175.510 0.017 0.000 1.817 30 N CA -0.451 52.605 53.050 0.009 0.000 0.842 30 N CB 0.412 38.904 38.487 0.009 0.000 1.353 30 N HN 0.152 nan 8.380 nan 0.000 0.500 31 C N -0.252 119.059 119.300 0.019 0.000 2.470 31 C HA 0.884 5.344 4.460 0.000 0.000 0.350 31 C C 0.941 175.948 174.990 0.027 0.000 1.341 31 C CA -0.596 58.438 59.018 0.026 0.000 2.440 31 C CB 0.285 28.042 27.740 0.029 0.000 2.295 31 C HN 0.416 nan 8.230 nan 0.000 0.645 32 A N 0.838 123.673 122.820 0.024 0.000 2.303 32 A HA 0.649 4.969 4.320 0.000 0.000 0.320 32 A C 0.379 177.915 177.584 -0.081 0.000 1.192 32 A CA -0.684 51.362 52.037 0.015 0.000 0.821 32 A CB 0.539 19.571 19.000 0.053 0.000 1.188 32 A HN 0.957 nan 8.150 nan 0.000 0.492 33 K N 1.488 121.843 120.400 -0.075 0.000 2.374 33 K HA 0.213 4.533 4.320 0.000 0.000 0.202 33 K C -0.717 175.763 176.600 -0.200 0.000 1.040 33 K CA -0.113 56.104 56.287 -0.117 0.000 1.085 33 K CB 0.362 32.878 32.500 0.028 0.000 0.873 33 K HN 0.441 nan 8.250 nan 0.000 0.539 34 L N 2.728 123.872 121.223 -0.131 0.000 2.255 34 L HA 0.192 4.532 4.340 0.000 0.000 0.289 34 L C -0.370 176.424 176.870 -0.127 0.000 1.046 34 L CA -0.117 54.740 54.840 0.030 0.000 0.816 34 L CB 0.200 42.404 42.059 0.242 0.000 1.197 34 L HN 0.125 nan 8.230 nan 0.000 0.427 35 H N 3.431 122.565 119.070 0.107 0.000 2.492 35 H HA 0.389 4.945 4.556 0.000 0.000 0.345 35 H C -0.309 174.857 175.328 -0.270 0.000 1.136 35 H CA -0.768 55.237 56.048 -0.071 0.000 1.202 35 H CB 2.004 31.723 29.762 -0.071 0.000 1.524 35 H HN 0.433 nan 8.280 nan 0.000 0.506 36 R N 2.908 123.070 120.500 -0.563 0.000 2.254 36 R HA 0.222 4.562 4.340 0.000 0.000 0.318 36 R C 0.304 176.269 176.300 -0.559 0.000 1.031 36 R CA -0.208 55.197 56.100 -1.159 0.000 0.905 36 R CB 0.443 29.866 30.300 -1.462 0.000 1.050 36 R HN 0.648 nan 8.270 nan 0.000 0.456 37 I N 1.553 121.846 120.570 -0.461 0.000 2.810 37 I HA -0.004 4.166 4.170 0.000 0.000 0.262 37 I C 0.493 176.468 176.117 -0.237 0.000 1.131 37 I CA 0.441 61.590 61.300 -0.252 0.000 1.453 37 I CB 0.411 38.324 38.000 -0.145 0.000 1.161 37 I HN 0.691 nan 8.210 nan 0.000 0.444 38 S N -1.239 114.296 115.700 -0.274 0.000 2.656 38 S HA 0.398 4.868 4.470 0.000 0.000 0.273 38 S C -2.394 172.091 174.600 -0.191 0.000 1.168 38 S CA -1.046 57.050 58.200 -0.173 0.000 0.817 38 S CB 1.351 64.509 63.200 -0.071 0.000 1.146 38 S HN -0.287 nan 8.310 nan 0.000 0.475 39 P HA -0.062 nan 4.420 nan 0.000 0.216 39 P C 0.408 177.855 177.300 0.246 0.000 1.154 39 P CA 1.612 64.749 63.100 0.063 0.000 0.865 39 P CB 0.009 31.757 31.700 0.079 0.000 0.789 40 K N -1.599 118.914 120.400 0.189 0.000 2.455 40 K HA 0.279 4.599 4.320 0.000 0.000 0.206 40 K C -0.005 176.771 176.600 0.293 0.000 1.027 40 K CA -0.070 56.385 56.287 0.281 0.000 1.113 40 K CB 0.519 33.125 32.500 0.175 0.000 0.850 40 K HN 0.155 nan 8.250 nan 0.000 0.503 41 I N 1.068 121.766 120.570 0.213 0.000 2.448 41 I HA 0.301 4.471 4.170 0.000 0.000 0.281 41 I C -1.169 175.014 176.117 0.109 0.000 1.027 41 I CA -0.811 60.592 61.300 0.171 0.000 1.111 41 I CB 0.840 38.874 38.000 0.056 0.000 1.236 41 I HN -0.041 nan 8.210 nan 0.000 0.452 42 W N 5.389 126.704 121.300 0.025 0.000 2.647 42 W HA 0.667 5.327 4.660 0.000 0.000 0.353 42 W C -0.381 176.162 176.519 0.040 0.000 1.080 42 W CA -0.633 56.721 57.345 0.015 0.000 1.208 42 W CB 1.566 31.025 29.460 -0.002 0.000 1.396 42 W HN 0.319 nan 8.180 nan 0.000 0.573 43 C N 2.269 121.731 119.300 0.270 0.000 2.535 43 C HA 0.883 5.343 4.460 0.000 0.000 0.319 43 C C -0.240 174.900 174.990 0.251 0.000 1.171 43 C CA -0.483 58.658 59.018 0.204 0.000 1.394 43 C CB -0.349 27.463 27.740 0.119 0.000 1.990 43 C HN 0.731 nan 8.230 nan 0.000 0.466 44 A N 3.599 126.539 122.820 0.201 0.000 2.305 44 A HA 0.896 5.216 4.320 0.000 0.000 0.322 44 A C 0.081 177.779 177.584 0.190 0.000 1.187 44 A CA 0.040 52.191 52.037 0.190 0.000 0.825 44 A CB 0.861 19.941 19.000 0.132 0.000 1.164 44 A HN 1.530 nan 8.150 nan 0.000 0.498 45 G N -0.260 108.676 108.800 0.227 0.000 2.571 45 G HA2 0.768 4.728 3.960 0.000 0.000 0.304 45 G HA3 0.768 4.728 3.960 0.000 0.000 0.304 45 G C -0.738 174.256 174.900 0.157 0.000 1.314 45 G CA 0.114 45.323 45.100 0.182 0.000 0.975 45 G HN 1.531 nan 8.290 nan 0.000 0.485 46 A N -0.009 122.897 122.820 0.145 0.000 2.454 46 A HA 1.067 5.387 4.320 0.000 0.000 0.302 46 A C 0.507 178.196 177.584 0.175 0.000 1.079 46 A CA 0.354 52.463 52.037 0.119 0.000 0.731 46 A CB 1.611 20.651 19.000 0.067 0.000 1.299 46 A HN 2.598 nan 8.150 nan 0.000 0.413 47 G N -0.439 108.432 108.800 0.117 0.000 2.348 47 G HA2 0.162 4.122 3.960 0.000 0.000 0.199 47 G HA3 0.162 4.122 3.960 0.000 0.000 0.199 47 G C -0.165 174.799 174.900 0.106 0.000 1.235 47 G CA -0.061 45.132 45.100 0.155 0.000 1.264 47 G HN 1.348 nan 8.290 nan 0.000 0.543 48 T N 2.309 116.927 114.554 0.107 0.000 2.727 48 T HA 0.523 4.873 4.350 0.000 0.000 0.295 48 T C 1.682 176.412 174.700 0.051 0.000 0.915 48 T CA 1.037 63.174 62.100 0.062 0.000 1.066 48 T CB 1.114 70.009 68.868 0.045 0.000 0.891 48 T HN 1.535 nan 8.240 nan 0.000 0.516 49 A N 4.076 126.928 122.820 0.052 0.000 1.927 49 A HA -0.129 4.191 4.320 0.000 0.000 0.220 49 A C 2.546 180.154 177.584 0.040 0.000 1.185 49 A CA 2.083 54.156 52.037 0.061 0.000 0.639 49 A CB -1.009 18.027 19.000 0.061 0.000 0.820 49 A HN 0.905 nan 8.150 nan 0.000 0.451 50 A N -0.411 122.419 122.820 0.018 0.000 1.933 50 A HA -0.183 4.137 4.320 0.000 0.000 0.218 50 A C 1.775 179.337 177.584 -0.037 0.000 1.175 50 A CA 1.916 53.950 52.037 -0.005 0.000 0.628 50 A CB -0.556 18.438 19.000 -0.010 0.000 0.814 50 A HN 0.491 nan 8.150 nan 0.000 0.444 51 D N -0.396 119.981 120.400 -0.039 0.000 2.144 51 D HA -0.110 4.530 4.640 0.000 0.000 0.200 51 D C 2.337 178.577 176.300 -0.099 0.000 0.978 51 D CA 2.044 56.003 54.000 -0.069 0.000 0.833 51 D CB -0.619 40.147 40.800 -0.056 0.000 0.961 51 D HN 0.634 nan 8.370 nan 0.000 0.470 52 T N -1.098 113.403 114.554 -0.089 0.000 2.904 52 T HA -0.137 4.213 4.350 0.000 0.000 0.267 52 T C 1.868 176.314 174.700 -0.422 0.000 1.059 52 T CA 1.305 63.296 62.100 -0.181 0.000 1.137 52 T CB -0.029 68.805 68.868 -0.058 0.000 0.879 52 T HN 0.003 nan 8.240 nan 0.000 0.467 53 E N 2.180 122.209 120.200 -0.284 0.000 2.046 53 E HA 0.129 4.479 4.350 0.000 0.000 0.190 53 E C 2.359 178.834 176.600 -0.208 0.000 0.982 53 E CA 1.281 57.520 56.400 -0.269 0.000 0.800 53 E CB -0.879 28.811 29.700 -0.018 0.000 0.756 53 E HN 0.541 nan 8.360 nan 0.000 0.449 54 A N 0.516 123.247 122.820 -0.148 0.000 1.851 54 A HA -0.166 4.154 4.320 0.000 0.000 0.216 54 A C 2.577 180.058 177.584 -0.172 0.000 1.195 54 A CA 1.805 53.762 52.037 -0.134 0.000 0.622 54 A CB -1.219 17.716 19.000 -0.108 0.000 0.831 54 A HN 0.252 nan 8.150 nan 0.000 0.444 55 V N -0.568 119.239 119.914 -0.178 0.000 2.407 55 V HA -0.200 3.920 4.120 0.000 0.000 0.248 55 V C 2.693 178.659 176.094 -0.213 0.000 1.055 55 V CA 2.731 64.914 62.300 -0.195 0.000 1.049 55 V CB -0.669 31.089 31.823 -0.109 0.000 0.662 55 V HN 0.664 nan 8.190 nan 0.000 0.455 56 T N -1.177 113.235 114.554 -0.237 0.000 2.812 56 T HA -0.182 4.168 4.350 0.000 0.000 0.264 56 T C 1.846 176.433 174.700 -0.188 0.000 1.042 56 T CA 1.575 63.537 62.100 -0.231 0.000 1.140 56 T CB -0.103 68.548 68.868 -0.361 0.000 0.870 56 T HN 0.509 nan 8.240 nan 0.000 0.445 57 Q N -0.117 119.576 119.800 -0.178 0.000 2.123 57 Q HA -0.012 4.328 4.340 0.000 0.000 0.199 57 Q C 2.292 178.211 176.000 -0.136 0.000 0.966 57 Q CA 0.832 56.552 55.803 -0.137 0.000 0.845 57 Q CB -0.167 28.507 28.738 -0.106 0.000 0.907 57 Q HN 0.340 nan 8.270 nan 0.000 0.439 58 L N 0.398 121.524 121.223 -0.163 0.000 2.005 58 L HA -0.165 4.175 4.340 0.000 0.000 0.207 58 L C 1.914 178.683 176.870 -0.169 0.000 1.072 58 L CA 1.547 56.284 54.840 -0.172 0.000 0.744 58 L CB -0.373 41.540 42.059 -0.244 0.000 0.895 58 L HN 0.110 nan 8.230 nan 0.000 0.433 59 I N 0.188 120.644 120.570 -0.190 0.000 2.394 59 I HA -0.116 4.054 4.170 0.000 0.000 0.251 59 I C 2.457 178.499 176.117 -0.126 0.000 1.136 59 I CA 1.380 62.585 61.300 -0.159 0.000 1.425 59 I CB -1.295 36.612 38.000 -0.155 0.000 1.079 59 I HN 0.339 nan 8.210 nan 0.000 0.425 60 G N -1.125 107.597 108.800 -0.130 0.000 2.402 60 G HA2 -0.262 3.698 3.960 0.000 0.000 0.216 60 G HA3 -0.262 3.698 3.960 0.000 0.000 0.216 60 G C 1.802 176.646 174.900 -0.094 0.000 1.162 60 G CA 1.017 46.045 45.100 -0.120 0.000 0.777 60 G HN 0.423 nan 8.290 nan 0.000 0.539 61 S N 0.971 116.617 115.700 -0.090 0.000 2.344 61 S HA -0.159 4.311 4.470 0.000 0.000 0.217 61 S C 2.326 176.897 174.600 -0.048 0.000 1.033 61 S CA 1.597 59.758 58.200 -0.066 0.000 1.017 61 S CB -0.453 62.707 63.200 -0.067 0.000 0.941 61 S HN 0.364 nan 8.310 nan 0.000 0.430 62 N N 1.363 120.027 118.700 -0.059 0.000 2.272 62 N HA -0.033 4.707 4.740 0.000 0.000 0.185 62 N C 1.691 177.191 175.510 -0.018 0.000 1.014 62 N CA 0.938 53.964 53.050 -0.041 0.000 0.870 62 N CB -0.390 38.058 38.487 -0.065 0.000 0.975 62 N HN 0.423 nan 8.380 nan 0.000 0.433 63 I N 1.151 121.698 120.570 -0.039 0.000 2.406 63 I HA -0.139 4.031 4.170 0.000 0.000 0.249 63 I C 2.325 178.461 176.117 0.033 0.000 1.122 63 I CA 0.767 62.055 61.300 -0.019 0.000 1.431 63 I CB -0.578 37.387 38.000 -0.058 0.000 1.087 63 I HN 0.227 nan 8.210 nan 0.000 0.424 64 E N 1.118 121.320 120.200 0.002 0.000 2.077 64 E HA -0.202 4.148 4.350 0.000 0.000 0.193 64 E C 2.420 179.043 176.600 0.039 0.000 0.989 64 E CA 0.988 57.394 56.400 0.011 0.000 0.800 64 E CB 0.074 29.766 29.700 -0.014 0.000 0.746 64 E HN 0.406 nan 8.360 nan 0.000 0.452 65 L N 0.334 121.583 121.223 0.042 0.000 2.056 65 L HA -0.195 4.145 4.340 0.000 0.000 0.207 65 L C 2.876 179.806 176.870 0.101 0.000 1.078 65 L CA 1.343 56.219 54.840 0.061 0.000 0.749 65 L CB -0.806 41.279 42.059 0.043 0.000 0.901 65 L HN 0.374 nan 8.230 nan 0.000 0.433 66 H N -0.483 118.585 119.070 -0.003 0.000 2.353 66 H HA -0.188 4.368 4.556 0.000 0.000 0.300 66 H C 2.467 177.825 175.328 0.050 0.000 1.090 66 H CA 1.876 57.919 56.048 -0.008 0.000 1.327 66 H CB 0.318 30.051 29.762 -0.048 0.000 1.383 66 H HN 0.258 nan 8.280 nan 0.000 0.508 67 S N -0.160 115.607 115.700 0.111 0.000 2.382 67 S HA -0.099 4.371 4.470 0.000 0.000 0.228 67 S C 2.206 176.821 174.600 0.026 0.000 1.027 67 S CA 0.837 59.074 58.200 0.061 0.000 0.991 67 S CB -0.194 63.048 63.200 0.069 0.000 0.823 67 S HN 0.252 nan 8.310 nan 0.000 0.469 68 L N 0.507 121.755 121.223 0.041 0.000 2.056 68 L HA 0.103 4.443 4.340 0.000 0.000 0.207 68 L C 2.148 179.038 176.870 0.034 0.000 1.078 68 L CA 1.719 56.577 54.840 0.030 0.000 0.749 68 L CB -1.643 40.437 42.059 0.035 0.000 0.901 68 L HN 0.488 nan 8.230 nan 0.000 0.433 69 Y N 0.670 120.918 120.300 -0.088 0.000 2.181 69 Y HA -0.250 4.300 4.550 0.000 0.000 0.288 69 Y C 2.528 178.346 175.900 -0.137 0.000 1.146 69 Y CA 2.090 60.126 58.100 -0.108 0.000 1.164 69 Y CB -0.212 38.170 38.460 -0.129 0.000 0.982 69 Y HN 0.356 nan 8.280 nan 0.000 0.515 70 T N -3.958 110.629 114.554 0.055 0.000 3.107 70 T HA 0.118 4.468 4.350 0.000 0.000 0.249 70 T C 0.929 175.612 174.700 -0.028 0.000 1.096 70 T CA 0.520 62.610 62.100 -0.017 0.000 1.012 70 T CB -0.454 68.328 68.868 -0.144 0.000 0.977 70 T HN 0.249 nan 8.240 nan 0.000 0.527 71 S N 0.690 116.375 115.700 -0.024 0.000 3.533 71 S HA -0.169 4.301 4.470 0.000 0.000 0.347 71 S C 0.185 174.784 174.600 -0.002 0.000 1.101 71 S CA 0.623 58.813 58.200 -0.017 0.000 1.009 71 S CB -1.315 61.868 63.200 -0.027 0.000 0.916 71 S HN 0.764 nan 8.310 nan 0.000 0.496 72 R N 0.480 120.984 120.500 0.006 0.000 2.807 72 R HA 0.391 4.731 4.340 0.000 0.000 0.276 72 R C -0.502 175.822 176.300 0.040 0.000 0.979 72 R CA -0.956 55.158 56.100 0.024 0.000 0.928 72 R CB 0.939 31.257 30.300 0.029 0.000 1.191 72 R HN 0.133 nan 8.270 nan 0.000 0.471 73 E N 2.695 122.921 120.200 0.044 0.000 2.360 73 E HA 0.119 4.469 4.350 0.000 0.000 0.269 73 E C -2.141 174.495 176.600 0.061 0.000 1.022 73 E CA -1.572 54.858 56.400 0.049 0.000 0.887 73 E CB 0.555 30.284 29.700 0.048 0.000 0.990 73 E HN 0.252 nan 8.360 nan 0.000 0.426 74 P HA 0.037 nan 4.420 nan 0.000 0.267 74 P C -0.404 176.917 177.300 0.036 0.000 1.200 74 P CA 0.367 63.501 63.100 0.057 0.000 0.772 74 P CB 0.583 32.303 31.700 0.033 0.000 0.855 75 R N 1.289 121.794 120.500 0.009 0.000 2.589 75 R HA 0.300 4.640 4.340 0.000 0.000 0.293 75 R C 0.978 177.248 176.300 -0.050 0.000 0.963 75 R CA -0.896 55.189 56.100 -0.024 0.000 0.905 75 R CB 1.293 31.566 30.300 -0.044 0.000 1.144 75 R HN 0.150 nan 8.270 nan 0.000 0.459 76 V N 1.904 121.786 119.914 -0.054 0.000 2.490 76 V HA -0.196 3.924 4.120 0.000 0.000 0.250 76 V C 2.149 178.220 176.094 -0.038 0.000 1.061 76 V CA 1.860 64.170 62.300 0.018 0.000 1.064 76 V CB -0.503 31.403 31.823 0.139 0.000 0.670 76 V HN 0.755 nan 8.190 nan 0.000 0.461 77 V N -2.710 117.115 119.914 -0.148 0.000 2.970 77 V HA -0.071 4.049 4.120 0.000 0.000 0.260 77 V C 2.063 178.036 176.094 -0.202 0.000 1.100 77 V CA 1.831 63.988 62.300 -0.238 0.000 1.122 77 V CB -0.480 31.208 31.823 -0.226 0.000 0.721 77 V HN 0.452 nan 8.190 nan 0.000 0.483 78 S N 1.113 116.718 115.700 -0.159 0.000 2.388 78 S HA 0.204 4.674 4.470 0.000 0.000 0.223 78 S C 2.284 176.785 174.600 -0.165 0.000 1.034 78 S CA 1.210 59.301 58.200 -0.181 0.000 0.963 78 S CB -0.303 62.769 63.200 -0.213 0.000 0.827 78 S HN 0.823 nan 8.310 nan 0.000 0.481 79 A N 1.585 124.330 122.820 -0.124 0.000 1.902 79 A HA -0.047 4.273 4.320 0.000 0.000 0.217 79 A C 2.113 179.637 177.584 -0.100 0.000 1.181 79 A CA 1.302 53.280 52.037 -0.097 0.000 0.623 79 A CB -0.755 18.214 19.000 -0.052 0.000 0.818 79 A HN 0.397 nan 8.150 nan 0.000 0.443 80 L N -0.731 120.415 121.223 -0.128 0.000 1.970 80 L HA -0.203 4.137 4.340 0.000 0.000 0.212 80 L C 2.497 179.266 176.870 -0.169 0.000 1.071 80 L CA 2.648 57.379 54.840 -0.181 0.000 0.751 80 L CB -0.697 41.119 42.059 -0.406 0.000 0.889 80 L HN 0.388 nan 8.230 nan 0.000 0.432 81 Q N -1.052 118.637 119.800 -0.186 0.000 2.124 81 Q HA -0.180 4.160 4.340 0.000 0.000 0.202 81 Q C 2.147 178.086 176.000 -0.102 0.000 0.977 81 Q CA 2.248 57.961 55.803 -0.150 0.000 0.850 81 Q CB -0.238 28.406 28.738 -0.157 0.000 0.901 81 Q HN 0.553 nan 8.270 nan 0.000 0.429 82 M N -0.986 118.552 119.600 -0.104 0.000 2.132 82 M HA -0.145 4.335 4.480 0.000 0.000 0.263 82 M C 1.899 178.185 176.300 -0.022 0.000 1.065 82 M CA 1.192 56.448 55.300 -0.073 0.000 1.122 82 M CB -0.260 32.274 32.600 -0.109 0.000 1.365 82 M HN 0.181 nan 8.290 nan 0.000 0.411 83 L N 0.508 121.707 121.223 -0.039 0.000 1.976 83 L HA -0.249 4.091 4.340 0.000 0.000 0.209 83 L C 2.591 179.488 176.870 0.045 0.000 1.071 83 L CA 1.765 56.602 54.840 -0.005 0.000 0.746 83 L CB -0.777 41.261 42.059 -0.035 0.000 0.890 83 L HN 0.329 nan 8.230 nan 0.000 0.432 84 K N -0.133 120.272 120.400 0.008 0.000 2.097 84 K HA -0.228 4.093 4.320 0.000 0.000 0.206 84 K C 1.925 178.575 176.600 0.084 0.000 1.049 84 K CA 1.561 57.866 56.287 0.031 0.000 0.933 84 K CB -0.322 32.166 32.500 -0.020 0.000 0.717 84 K HN 0.336 nan 8.250 nan 0.000 0.442 85 Q N -0.505 119.332 119.800 0.061 0.000 2.230 85 Q HA -0.159 4.181 4.340 0.000 0.000 0.202 85 Q C 1.920 178.009 176.000 0.149 0.000 0.963 85 Q CA 1.495 57.350 55.803 0.087 0.000 0.866 85 Q CB -0.139 28.614 28.738 0.026 0.000 0.931 85 Q HN 0.578 nan 8.270 nan 0.000 0.452 86 H N 0.571 119.685 119.070 0.073 0.000 2.307 86 H HA -0.007 4.549 4.556 0.000 0.000 0.303 86 H C 1.801 177.242 175.328 0.188 0.000 1.073 86 H CA 1.332 57.453 56.048 0.122 0.000 1.338 86 H CB -0.025 29.781 29.762 0.073 0.000 1.389 86 H HN 0.082 nan 8.280 nan 0.000 0.503 87 L N -0.829 120.481 121.223 0.146 0.000 2.046 87 L HA -0.161 4.179 4.340 0.000 0.000 0.208 87 L C 2.203 179.098 176.870 0.043 0.000 1.077 87 L CA 1.308 56.185 54.840 0.061 0.000 0.747 87 L CB -0.514 41.557 42.059 0.020 0.000 0.896 87 L HN 0.285 nan 8.230 nan 0.000 0.432 88 F N 1.145 121.075 119.950 -0.034 0.000 2.134 88 F HA -0.246 4.281 4.527 0.000 0.000 0.299 88 F C 2.630 178.381 175.800 -0.082 0.000 1.097 88 F CA 1.762 59.737 58.000 -0.043 0.000 1.264 88 F CB -0.158 38.821 39.000 -0.036 0.000 1.001 88 F HN -0.097 nan 8.300 nan 0.000 0.479 89 K N -0.818 119.532 120.400 -0.082 0.000 2.152 89 K HA -0.241 4.079 4.320 0.000 0.000 0.206 89 K C 1.401 177.694 176.600 -0.512 0.000 1.048 89 K CA 1.750 57.859 56.287 -0.298 0.000 0.933 89 K CB -0.500 31.809 32.500 -0.318 0.000 0.721 89 K HN 0.385 nan 8.250 nan 0.000 0.447 90 Y N 1.423 121.573 120.300 -0.249 0.000 2.471 90 Y HA 0.094 4.644 4.550 0.000 0.000 0.286 90 Y C 0.201 176.006 175.900 -0.158 0.000 1.188 90 Y CA 0.093 58.085 58.100 -0.180 0.000 1.286 90 Y CB 0.324 38.672 38.460 -0.186 0.000 1.072 90 Y HN 0.104 nan 8.280 nan 0.000 0.517 91 Q N -0.185 119.477 119.800 -0.230 0.000 2.436 91 Q HA -0.285 4.055 4.340 0.000 0.000 0.264 91 Q C 1.494 177.291 176.000 -0.340 0.000 1.093 91 Q CA 1.287 56.921 55.803 -0.282 0.000 0.994 91 Q CB -1.940 26.686 28.738 -0.188 0.000 1.434 91 Q HN 0.850 nan 8.270 nan 0.000 0.520 92 G N -1.080 107.478 108.800 -0.403 0.000 2.195 92 G HA2 -0.321 3.639 3.960 0.000 0.000 0.246 92 G HA3 -0.321 3.639 3.960 0.000 0.000 0.246 92 G C 0.541 175.169 174.900 -0.454 0.000 0.984 92 G CA 0.323 45.014 45.100 -0.680 0.000 0.633 92 G HN 0.520 nan 8.290 nan 0.000 0.525 93 H N -0.002 118.997 119.070 -0.117 0.000 2.521 93 H HA 0.152 4.708 4.556 0.000 0.000 0.286 93 H C 1.444 176.716 175.328 -0.092 0.000 1.034 93 H CA 0.959 56.970 56.048 -0.062 0.000 1.278 93 H CB 0.240 30.000 29.762 -0.002 0.000 1.386 93 H HN 0.405 nan 8.280 nan 0.000 0.567 94 I N 1.840 122.377 120.570 -0.054 0.000 2.310 94 I HA 0.103 4.273 4.170 0.000 0.000 0.287 94 I C 0.735 176.766 176.117 -0.145 0.000 1.073 94 I CA -0.434 60.796 61.300 -0.117 0.000 1.216 94 I CB 1.148 39.038 38.000 -0.183 0.000 1.415 94 I HN 0.024 nan 8.210 nan 0.000 0.480 95 G N 5.960 114.711 108.800 -0.081 0.000 2.924 95 G HA2 0.363 4.323 3.960 0.000 0.000 0.273 95 G HA3 0.363 4.323 3.960 0.000 0.000 0.273 95 G C 0.235 175.112 174.900 -0.038 0.000 0.734 95 G CA -0.165 44.909 45.100 -0.042 0.000 2.065 95 G HN 0.657 nan 8.290 nan 0.000 0.580 96 A N 1.942 124.624 122.820 -0.230 0.000 2.304 96 A HA 0.725 5.045 4.320 0.000 0.000 0.314 96 A C -1.321 176.065 177.584 -0.330 0.000 1.187 96 A CA -0.688 51.263 52.037 -0.144 0.000 0.810 96 A CB 1.008 19.937 19.000 -0.118 0.000 1.183 96 A HN 0.451 nan 8.150 nan 0.000 0.487 97 Y N 2.455 122.735 120.300 -0.033 0.000 2.328 97 Y HA 0.598 5.148 4.550 0.000 0.000 0.333 97 Y C -0.151 175.713 175.900 -0.061 0.000 0.958 97 Y CA -0.515 57.542 58.100 -0.072 0.000 1.167 97 Y CB 1.480 39.896 38.460 -0.073 0.000 1.151 97 Y HN 0.550 nan 8.280 nan 0.000 0.470 98 L N 4.283 125.514 121.223 0.013 0.000 2.341 98 L HA 0.665 5.005 4.340 0.000 0.000 0.267 98 L C -0.688 176.203 176.870 0.035 0.000 1.009 98 L CA -0.937 53.923 54.840 0.035 0.000 0.819 98 L CB 2.552 44.621 42.059 0.017 0.000 1.323 98 L HN 0.491 nan 8.230 nan 0.000 0.425 99 I N 2.402 123.014 120.570 0.069 0.000 2.420 99 I HA 0.303 4.473 4.170 0.000 0.000 0.282 99 I C -0.816 175.365 176.117 0.107 0.000 1.019 99 I CA -0.537 60.808 61.300 0.076 0.000 1.130 99 I CB 2.032 40.073 38.000 0.068 0.000 1.262 99 I HN 0.224 nan 8.210 nan 0.000 0.454 100 V N 6.905 126.895 119.914 0.127 0.000 2.394 100 V HA 0.882 5.002 4.120 0.000 0.000 0.282 100 V C -0.137 176.047 176.094 0.151 0.000 1.031 100 V CA 0.021 62.411 62.300 0.151 0.000 0.881 100 V CB 1.409 33.323 31.823 0.152 0.000 0.982 100 V HN 0.774 nan 8.190 nan 0.000 0.451 101 A N 4.565 127.471 122.820 0.144 0.000 2.515 101 A HA 1.075 5.395 4.320 0.000 0.000 0.296 101 A C -0.097 177.579 177.584 0.153 0.000 1.094 101 A CA -0.106 51.993 52.037 0.103 0.000 0.718 101 A CB 2.043 21.092 19.000 0.081 0.000 1.307 101 A HN 1.990 nan 8.150 nan 0.000 0.408 102 G N -1.334 107.544 108.800 0.131 0.000 2.328 102 G HA2 0.647 4.607 3.960 0.000 0.000 0.295 102 G HA3 0.647 4.607 3.960 0.000 0.000 0.295 102 G C -1.241 173.745 174.900 0.143 0.000 1.413 102 G CA 0.237 45.434 45.100 0.161 0.000 0.817 102 G HN 2.024 nan 8.290 nan 0.000 0.546 103 V N -1.188 118.808 119.914 0.136 0.000 2.680 103 V HA 0.954 5.074 4.120 0.000 0.000 0.309 103 V C -0.721 175.448 176.094 0.125 0.000 1.052 103 V CA -0.426 61.944 62.300 0.117 0.000 0.908 103 V CB 1.523 33.384 31.823 0.064 0.000 1.001 103 V HN 1.239 nan 8.190 nan 0.000 0.431 104 D N 2.575 123.056 120.400 0.134 0.000 2.812 104 D HA 0.564 5.204 4.640 0.000 0.000 0.318 104 D C -2.580 173.777 176.300 0.094 0.000 1.234 104 D CA -1.708 52.353 54.000 0.102 0.000 0.989 104 D CB 0.721 41.571 40.800 0.085 0.000 1.442 104 D HN 0.258 nan 8.370 nan 0.000 0.537 105 P HA -0.022 nan 4.420 nan 0.000 0.223 105 P C 0.904 178.250 177.300 0.076 0.000 1.144 105 P CA 1.789 64.928 63.100 0.065 0.000 0.783 105 P CB 0.018 31.750 31.700 0.053 0.000 0.771 106 T N -5.698 108.925 114.554 0.115 0.000 3.060 106 T HA 0.507 4.857 4.350 0.000 0.000 0.249 106 T C 0.877 175.674 174.700 0.161 0.000 1.079 106 T CA 0.277 62.463 62.100 0.143 0.000 1.013 106 T CB 0.140 69.109 68.868 0.170 0.000 0.975 106 T HN 0.232 nan 8.240 nan 0.000 0.518 107 G N 1.329 110.216 108.800 0.144 0.000 2.325 107 G HA2 0.309 4.269 3.960 0.000 0.000 0.285 107 G HA3 0.309 4.269 3.960 0.000 0.000 0.285 107 G C -0.853 174.002 174.900 -0.074 0.000 1.303 107 G CA -0.431 44.664 45.100 -0.008 0.000 0.970 107 G HN 0.996 nan 8.290 nan 0.000 0.490 108 S N -0.261 115.263 115.700 -0.294 0.000 2.541 108 S HA 0.832 5.302 4.470 0.000 0.000 0.283 108 S C -0.393 173.833 174.600 -0.622 0.000 1.196 108 S CA -0.490 57.538 58.200 -0.286 0.000 1.062 108 S CB 1.412 64.445 63.200 -0.279 0.000 1.009 108 S HN 0.855 nan 8.310 nan 0.000 0.502 109 H N 0.900 119.860 119.070 -0.183 0.000 2.928 109 H HA 0.691 5.247 4.556 0.000 0.000 0.371 109 H C -1.483 173.558 175.328 -0.478 0.000 1.186 109 H CA -0.816 55.006 56.048 -0.376 0.000 1.134 109 H CB 1.896 31.495 29.762 -0.271 0.000 1.824 109 H HN 0.576 nan 8.280 nan 0.000 0.554 110 L N 2.352 123.130 121.223 -0.742 0.000 2.580 110 L HA 0.432 4.772 4.340 0.000 0.000 0.266 110 L C -2.027 174.387 176.870 -0.760 0.000 0.955 110 L CA -0.286 54.231 54.840 -0.538 0.000 0.886 110 L CB 0.867 42.739 42.059 -0.311 0.000 1.263 110 L HN 0.399 nan 8.230 nan 0.000 0.406 111 F N 1.373 121.323 119.950 -0.000 0.000 2.650 111 F HA 0.860 5.387 4.527 0.000 0.000 0.320 111 F C 0.129 175.922 175.800 -0.011 0.000 1.091 111 F CA -0.468 57.524 58.000 -0.014 0.000 0.962 111 F CB 2.289 41.285 39.000 -0.007 0.000 1.363 111 F HN 0.458 nan 8.300 nan 0.000 0.482 112 S N 0.543 116.365 115.700 0.204 0.000 2.570 112 S HA 0.919 5.389 4.470 0.000 0.000 0.286 112 S C -1.306 173.335 174.600 0.069 0.000 1.099 112 S CA -0.703 57.547 58.200 0.083 0.000 0.913 112 S CB 1.917 65.133 63.200 0.025 0.000 1.085 112 S HN 0.529 nan 8.310 nan 0.000 0.480 113 I N 2.213 122.774 120.570 -0.015 0.000 2.534 113 I HA 0.377 4.547 4.170 0.000 0.000 0.288 113 I C -0.499 175.558 176.117 -0.100 0.000 1.077 113 I CA -0.648 60.650 61.300 -0.003 0.000 1.051 113 I CB 1.884 39.881 38.000 -0.006 0.000 1.234 113 I HN 0.659 nan 8.210 nan 0.000 0.425 114 H N 3.621 122.710 119.070 0.033 0.000 2.482 114 H HA 0.298 4.854 4.556 0.000 0.000 0.344 114 H C 0.917 176.097 175.328 -0.247 0.000 1.151 114 H CA -0.187 55.860 56.048 -0.001 0.000 1.300 114 H CB 2.176 32.043 29.762 0.174 0.000 1.494 114 H HN 0.821 nan 8.280 nan 0.000 0.542 115 A N 2.394 124.807 122.820 -0.679 0.000 2.042 115 A HA -0.227 4.093 4.320 0.000 0.000 0.222 115 A C 1.599 178.935 177.584 -0.413 0.000 1.167 115 A CA 1.510 53.134 52.037 -0.688 0.000 0.649 115 A CB -0.639 17.736 19.000 -1.043 0.000 0.809 115 A HN 0.734 nan 8.150 nan 0.000 0.457 116 H N -1.883 117.135 119.070 -0.087 0.000 2.535 116 H HA 0.188 4.744 4.556 0.000 0.000 0.273 116 H C 1.668 177.057 175.328 0.102 0.000 0.983 116 H CA 0.983 57.017 56.048 -0.023 0.000 1.238 116 H CB 0.222 29.986 29.762 0.004 0.000 1.412 116 H HN 0.687 nan 8.280 nan 0.000 0.562 117 G N 1.170 110.085 108.800 0.192 0.000 2.164 117 G HA2 -0.239 3.721 3.960 0.000 0.000 0.154 117 G HA3 -0.239 3.721 3.960 0.000 0.000 0.154 117 G C 0.166 175.160 174.900 0.157 0.000 1.014 117 G CA 0.174 45.409 45.100 0.224 0.000 0.683 117 G HN 0.473 nan 8.290 nan 0.000 0.500 118 S N 0.365 116.163 115.700 0.164 0.000 2.541 118 S HA 0.815 5.285 4.470 0.000 0.000 0.283 118 S C 0.142 174.821 174.600 0.132 0.000 1.196 118 S CA 0.479 58.747 58.200 0.113 0.000 1.062 118 S CB 2.158 65.415 63.200 0.095 0.000 1.009 118 S HN 1.365 nan 8.310 nan 0.000 0.502 119 T N -0.361 114.233 114.554 0.067 0.000 2.942 119 T HA 0.706 5.056 4.350 0.000 0.000 0.289 119 T C -1.291 173.463 174.700 0.090 0.000 1.044 119 T CA -0.824 61.317 62.100 0.069 0.000 1.023 119 T CB 1.540 70.386 68.868 -0.038 0.000 1.123 119 T HN 0.671 nan 8.240 nan 0.000 0.512 120 D N -0.078 120.402 120.400 0.134 0.000 2.596 120 D HA 0.510 5.150 4.640 0.000 0.000 0.234 120 D C -1.212 175.206 176.300 0.197 0.000 1.181 120 D CA -0.448 53.627 54.000 0.126 0.000 0.856 120 D CB 2.905 43.771 40.800 0.110 0.000 1.498 120 D HN 0.588 nan 8.370 nan 0.000 0.446 121 V N -0.630 119.368 119.914 0.141 0.000 2.680 121 V HA 0.954 5.074 4.120 0.000 0.000 0.309 121 V C -0.479 175.563 176.094 -0.087 0.000 1.052 121 V CA 0.028 62.391 62.300 0.105 0.000 0.908 121 V CB 1.493 33.422 31.823 0.176 0.000 1.001 121 V HN 0.738 nan 8.190 nan 0.000 0.431 122 G N 3.546 112.207 108.800 -0.231 0.000 2.600 122 G HA2 0.427 4.387 3.960 0.000 0.000 0.293 122 G HA3 0.427 4.387 3.960 0.000 0.000 0.293 122 G C -1.209 173.446 174.900 -0.408 0.000 1.408 122 G CA -0.205 44.717 45.100 -0.297 0.000 0.782 122 G HN 0.687 nan 8.290 nan 0.000 0.482 123 Y N -0.620 119.502 120.300 -0.298 0.000 2.497 123 Y HA 0.308 4.858 4.550 0.000 0.000 0.265 123 Y C 0.297 176.186 175.900 -0.018 0.000 1.111 123 Y CA 0.443 58.484 58.100 -0.098 0.000 1.288 123 Y CB 0.545 38.995 38.460 -0.017 0.000 1.082 123 Y HN 0.523 nan 8.280 nan 0.000 0.536 124 Y N -1.729 118.436 120.300 -0.224 0.000 2.442 124 Y HA 0.717 5.267 4.550 0.000 0.000 0.330 124 Y C -1.780 174.051 175.900 -0.116 0.000 1.100 124 Y CA -2.419 55.587 58.100 -0.158 0.000 1.034 124 Y CB 0.582 38.860 38.460 -0.304 0.000 1.285 124 Y HN -0.233 nan 8.280 nan 0.000 0.440 125 L N 3.171 124.396 121.223 0.005 0.000 2.409 125 L HA 0.923 5.263 4.340 0.000 0.000 0.255 125 L C -0.750 176.148 176.870 0.047 0.000 1.027 125 L CA -1.087 53.729 54.840 -0.039 0.000 0.834 125 L CB 2.828 44.858 42.059 -0.048 0.000 1.426 125 L HN 0.907 nan 8.230 nan 0.000 0.411 126 S N 0.758 116.482 115.700 0.040 0.000 2.550 126 S HA 0.889 5.359 4.470 0.000 0.000 0.270 126 S C -1.310 173.312 174.600 0.037 0.000 1.145 126 S CA -0.791 57.441 58.200 0.052 0.000 0.852 126 S CB 2.110 65.352 63.200 0.069 0.000 1.119 126 S HN 0.547 nan 8.310 nan 0.000 0.465 127 L N 0.613 121.853 121.223 0.029 0.000 2.479 127 L HA 0.870 5.210 4.340 0.000 0.000 0.255 127 L C 0.325 177.193 176.870 -0.003 0.000 1.026 127 L CA -0.109 54.737 54.840 0.011 0.000 0.842 127 L CB 2.109 44.167 42.059 -0.003 0.000 1.444 127 L HN 1.441 nan 8.230 nan 0.000 0.409 128 G N 0.189 108.963 108.800 -0.044 0.000 2.525 128 G HA2 -0.159 3.801 3.960 0.000 0.000 0.685 128 G HA3 -0.159 3.801 3.960 0.000 0.000 0.685 128 G C 0.409 175.280 174.900 -0.047 0.000 1.290 128 G CA -0.070 44.997 45.100 -0.055 0.000 0.915 128 G HN 0.881 nan 8.290 nan 0.000 0.548 129 S N -1.107 114.567 115.700 -0.042 0.000 2.419 129 S HA 0.091 4.561 4.470 0.000 0.000 0.233 129 S C 2.279 176.873 174.600 -0.009 0.000 1.016 129 S CA 2.027 60.211 58.200 -0.027 0.000 0.974 129 S CB -0.156 63.031 63.200 -0.021 0.000 0.786 129 S HN 2.132 nan 8.310 nan 0.000 0.492 130 G N 0.608 109.405 108.800 -0.005 0.000 3.088 130 G HA2 0.103 4.063 3.960 0.000 0.000 0.212 130 G HA3 0.103 4.063 3.960 0.000 0.000 0.212 130 G C 1.170 176.079 174.900 0.015 0.000 1.173 130 G CA 0.382 45.485 45.100 0.005 0.000 0.779 130 G HN 0.510 nan 8.290 nan 0.000 0.540 131 S N 0.161 115.869 115.700 0.013 0.000 2.374 131 S HA -0.149 4.322 4.470 0.000 0.000 0.227 131 S C 2.327 176.948 174.600 0.036 0.000 1.037 131 S CA 1.199 59.414 58.200 0.025 0.000 1.024 131 S CB -0.119 63.093 63.200 0.019 0.000 0.861 131 S HN 0.213 nan 8.310 nan 0.000 0.456 132 L N 1.201 122.442 121.223 0.030 0.000 2.109 132 L HA 0.158 4.498 4.340 0.000 0.000 0.207 132 L C 2.676 179.571 176.870 0.042 0.000 1.086 132 L CA 1.568 56.429 54.840 0.035 0.000 0.760 132 L CB -1.057 41.019 42.059 0.028 0.000 0.910 132 L HN 0.365 nan 8.230 nan 0.000 0.437 133 A N -0.674 122.171 122.820 0.042 0.000 1.898 133 A HA -0.062 4.258 4.320 0.000 0.000 0.216 133 A C 2.492 180.111 177.584 0.058 0.000 1.181 133 A CA 1.535 53.603 52.037 0.052 0.000 0.620 133 A CB -0.823 18.209 19.000 0.055 0.000 0.819 133 A HN 0.351 nan 8.150 nan 0.000 0.442 134 A N -1.020 121.833 122.820 0.055 0.000 1.873 134 A HA -0.096 4.224 4.320 0.000 0.000 0.215 134 A C 2.150 179.784 177.584 0.083 0.000 1.186 134 A CA 2.184 54.261 52.037 0.067 0.000 0.616 134 A CB -0.490 18.546 19.000 0.061 0.000 0.823 134 A HN 0.500 nan 8.150 nan 0.000 0.442 135 M N 0.347 119.997 119.600 0.082 0.000 2.279 135 M HA 0.000 4.480 4.480 0.000 0.000 0.264 135 M C 2.046 178.395 176.300 0.082 0.000 1.062 135 M CA 1.292 56.655 55.300 0.105 0.000 1.099 135 M CB -0.767 31.888 32.600 0.092 0.000 1.394 135 M HN 0.395 nan 8.290 nan 0.000 0.426 136 A N -1.072 121.782 122.820 0.055 0.000 1.902 136 A HA -0.099 4.221 4.320 0.000 0.000 0.217 136 A C 2.163 179.747 177.584 -0.001 0.000 1.181 136 A CA 2.026 54.081 52.037 0.029 0.000 0.623 136 A CB -1.135 17.883 19.000 0.030 0.000 0.818 136 A HN 0.356 nan 8.150 nan 0.000 0.443 137 V N 0.141 120.071 119.914 0.026 0.000 2.307 137 V HA -0.223 3.897 4.120 0.000 0.000 0.245 137 V C 2.560 178.657 176.094 0.005 0.000 1.045 137 V CA 1.790 64.103 62.300 0.021 0.000 1.024 137 V CB -0.811 31.080 31.823 0.113 0.000 0.651 137 V HN 0.557 nan 8.190 nan 0.000 0.449 138 L N -0.300 120.950 121.223 0.046 0.000 2.042 138 L HA -0.170 4.170 4.340 0.000 0.000 0.210 138 L C 2.668 179.448 176.870 -0.150 0.000 1.076 138 L CA 1.524 56.361 54.840 -0.004 0.000 0.749 138 L CB -0.699 41.427 42.059 0.113 0.000 0.893 138 L HN 0.336 nan 8.230 nan 0.000 0.432 139 E N -0.279 119.892 120.200 -0.049 0.000 2.338 139 E HA -0.108 4.242 4.350 0.000 0.000 0.197 139 E C 2.225 178.779 176.600 -0.077 0.000 1.007 139 E CA 0.974 57.353 56.400 -0.034 0.000 0.849 139 E CB 0.074 29.807 29.700 0.055 0.000 0.774 139 E HN 0.437 nan 8.360 nan 0.000 0.506 140 S N -0.315 115.279 115.700 -0.176 0.000 2.470 140 S HA 0.011 4.481 4.470 0.000 0.000 0.222 140 S C 1.322 175.696 174.600 -0.377 0.000 1.024 140 S CA 0.299 58.299 58.200 -0.332 0.000 0.931 140 S CB 0.158 63.011 63.200 -0.577 0.000 0.791 140 S HN 0.326 nan 8.310 nan 0.000 0.513 141 H N -2.115 116.964 119.070 0.015 0.000 3.058 141 H HA 0.227 4.783 4.556 0.000 0.000 0.258 141 H C 0.044 175.373 175.328 0.001 0.000 1.015 141 H CA -0.794 55.257 56.048 0.005 0.000 1.210 141 H CB -0.196 29.570 29.762 0.006 0.000 1.481 141 H HN 0.369 nan 8.280 nan 0.000 0.492 142 W N 4.275 125.492 121.300 -0.138 0.000 2.148 142 W HA 0.238 4.898 4.660 0.000 0.000 0.347 142 W C 0.122 176.559 176.519 -0.137 0.000 1.288 142 W CA 0.470 57.683 57.345 -0.219 0.000 1.252 142 W CB 0.564 29.655 29.460 -0.616 0.000 1.156 142 W HN 0.058 nan 8.180 nan 0.000 0.580 143 K N 3.170 123.033 120.400 -0.895 0.000 2.575 143 K HA 0.363 4.683 4.320 0.000 0.000 0.279 143 K C -1.376 174.281 176.600 -1.571 0.000 0.969 143 K CA -1.131 54.665 56.287 -0.818 0.000 0.868 143 K CB 1.505 33.770 32.500 -0.392 0.000 1.457 143 K HN 0.548 nan 8.250 nan 0.000 0.426 144 Q N 0.737 119.928 119.800 -1.015 0.000 2.354 144 Q HA 0.105 4.445 4.340 0.000 0.000 0.244 144 Q C -0.802 174.936 176.000 -0.436 0.000 0.969 144 Q CA 0.539 55.885 55.803 -0.762 0.000 0.885 144 Q CB 0.535 29.077 28.738 -0.326 0.000 1.241 144 Q HN 0.664 nan 8.270 nan 0.000 0.461 145 D N 1.347 121.587 120.400 -0.267 0.000 2.718 145 D HA -0.192 4.448 4.640 0.000 0.000 0.242 145 D C -1.045 175.178 176.300 -0.128 0.000 1.123 145 D CA 0.655 54.576 54.000 -0.131 0.000 0.690 145 D CB -1.292 39.448 40.800 -0.101 0.000 1.059 145 D HN 0.431 nan 8.370 nan 0.000 0.429 146 L N 0.359 121.505 121.223 -0.129 0.000 2.395 146 L HA 0.289 4.629 4.340 0.000 0.000 0.269 146 L C 1.789 178.679 176.870 0.033 0.000 1.133 146 L CA -0.099 54.683 54.840 -0.097 0.000 0.812 146 L CB 0.913 42.907 42.059 -0.109 0.000 1.125 146 L HN 0.146 nan 8.230 nan 0.000 0.452 147 T N -1.858 112.679 114.554 -0.028 0.000 2.824 147 T HA 0.159 4.509 4.350 0.000 0.000 0.277 147 T C 0.927 175.504 174.700 -0.205 0.000 0.975 147 T CA -0.699 61.388 62.100 -0.023 0.000 0.966 147 T CB 1.292 70.127 68.868 -0.056 0.000 1.054 147 T HN 0.667 nan 8.240 nan 0.000 0.533 148 K N 0.139 120.337 120.400 -0.338 0.000 2.063 148 K HA -0.192 4.128 4.320 0.000 0.000 0.208 148 K C 1.918 178.216 176.600 -0.504 0.000 1.048 148 K CA 1.773 57.563 56.287 -0.828 0.000 0.928 148 K CB -0.219 31.979 32.500 -0.503 0.000 0.713 148 K HN 0.648 nan 8.250 nan 0.000 0.442 149 E N 0.878 120.918 120.200 -0.267 0.000 2.072 149 E HA -0.143 4.207 4.350 0.000 0.000 0.191 149 E C 1.798 178.305 176.600 -0.155 0.000 0.985 149 E CA 1.476 57.771 56.400 -0.175 0.000 0.801 149 E CB 0.043 29.681 29.700 -0.103 0.000 0.750 149 E HN 0.399 nan 8.360 nan 0.000 0.452 150 E N -0.056 120.055 120.200 -0.149 0.000 2.106 150 E HA -0.131 4.219 4.350 0.000 0.000 0.192 150 E C 1.972 178.506 176.600 -0.110 0.000 0.984 150 E CA 0.879 57.210 56.400 -0.115 0.000 0.806 150 E CB -0.109 29.525 29.700 -0.110 0.000 0.750 150 E HN 0.257 nan 8.360 nan 0.000 0.458 151 A N 1.212 123.934 122.820 -0.163 0.000 1.898 151 A HA -0.126 4.194 4.320 0.000 0.000 0.216 151 A C 2.157 179.677 177.584 -0.107 0.000 1.181 151 A CA 0.863 52.839 52.037 -0.102 0.000 0.620 151 A CB -0.477 18.442 19.000 -0.135 0.000 0.819 151 A HN 0.118 nan 8.150 nan 0.000 0.442 152 I N -0.754 119.692 120.570 -0.206 0.000 2.286 152 I HA -0.222 3.948 4.170 0.000 0.000 0.248 152 I C 2.579 178.643 176.117 -0.089 0.000 1.115 152 I CA 1.229 62.408 61.300 -0.201 0.000 1.392 152 I CB -0.221 37.599 38.000 -0.301 0.000 1.065 152 I HN 0.235 nan 8.210 nan 0.000 0.418 153 K N 0.813 121.184 120.400 -0.048 0.000 2.025 153 K HA -0.164 4.156 4.320 0.000 0.000 0.207 153 K C 2.173 178.787 176.600 0.023 0.000 1.049 153 K CA 1.301 57.593 56.287 0.010 0.000 0.933 153 K CB -0.370 32.122 32.500 -0.013 0.000 0.714 153 K HN 0.140 nan 8.250 nan 0.000 0.438 154 L N 1.158 122.392 121.223 0.018 0.000 2.017 154 L HA -0.123 4.217 4.340 0.000 0.000 0.208 154 L C 2.213 179.136 176.870 0.089 0.000 1.073 154 L CA 2.199 57.080 54.840 0.067 0.000 0.745 154 L CB -0.837 41.278 42.059 0.093 0.000 0.894 154 L HN 0.148 nan 8.230 nan 0.000 0.432 155 A N -1.673 121.190 122.820 0.071 0.000 1.902 155 A HA -0.220 4.100 4.320 0.000 0.000 0.217 155 A C 2.517 180.134 177.584 0.054 0.000 1.181 155 A CA 1.947 54.027 52.037 0.071 0.000 0.623 155 A CB -1.173 17.854 19.000 0.045 0.000 0.818 155 A HN 0.534 nan 8.150 nan 0.000 0.443 156 S N -0.353 115.373 115.700 0.044 0.000 2.356 156 S HA -0.194 4.276 4.470 0.000 0.000 0.223 156 S C 1.728 176.372 174.600 0.073 0.000 1.032 156 S CA 1.756 59.999 58.200 0.072 0.000 1.005 156 S CB -0.522 62.759 63.200 0.134 0.000 0.867 156 S HN 0.575 nan 8.310 nan 0.000 0.449 157 D N 1.334 121.785 120.400 0.084 0.000 2.123 157 D HA -0.030 4.610 4.640 0.000 0.000 0.196 157 D C 2.201 178.559 176.300 0.098 0.000 0.992 157 D CA 1.308 55.368 54.000 0.101 0.000 0.833 157 D CB -0.696 40.170 40.800 0.110 0.000 0.954 157 D HN 0.462 nan 8.370 nan 0.000 0.455 158 A N 1.140 124.016 122.820 0.093 0.000 1.883 158 A HA -0.176 4.144 4.320 0.000 0.000 0.217 158 A C 2.181 179.792 177.584 0.045 0.000 1.186 158 A CA 1.053 53.141 52.037 0.084 0.000 0.624 158 A CB -0.585 18.472 19.000 0.096 0.000 0.822 158 A HN 0.138 nan 8.150 nan 0.000 0.444 159 I N -0.018 120.566 120.570 0.023 0.000 2.286 159 I HA -0.253 3.917 4.170 0.000 0.000 0.248 159 I C 2.580 178.637 176.117 -0.100 0.000 1.115 159 I CA 1.455 62.740 61.300 -0.025 0.000 1.392 159 I CB -1.632 36.354 38.000 -0.023 0.000 1.065 159 I HN 0.491 nan 8.210 nan 0.000 0.418 160 Q N 0.422 120.165 119.800 -0.095 0.000 2.084 160 Q HA -0.168 4.172 4.340 0.000 0.000 0.202 160 Q C 2.429 178.308 176.000 -0.203 0.000 0.978 160 Q CA 1.841 57.498 55.803 -0.242 0.000 0.844 160 Q CB -0.159 28.580 28.738 0.001 0.000 0.898 160 Q HN 0.548 nan 8.270 nan 0.000 0.426 161 A N 0.780 123.618 122.820 0.030 0.000 1.940 161 A HA -0.167 4.153 4.320 0.000 0.000 0.219 161 A C 2.225 179.838 177.584 0.049 0.000 1.176 161 A CA 1.833 53.938 52.037 0.114 0.000 0.631 161 A CB -1.098 17.968 19.000 0.110 0.000 0.814 161 A HN 0.507 nan 8.150 nan 0.000 0.446 162 G N -0.303 108.482 108.800 -0.024 0.000 2.394 162 G HA2 -0.111 3.849 3.960 0.000 0.000 0.215 162 G HA3 -0.111 3.849 3.960 0.000 0.000 0.215 162 G C 1.532 176.377 174.900 -0.091 0.000 1.165 162 G CA 0.934 46.014 45.100 -0.033 0.000 0.784 162 G HN 0.466 nan 8.290 nan 0.000 0.535 163 I N -0.577 119.841 120.570 -0.253 0.000 2.163 163 I HA -0.228 3.942 4.170 0.000 0.000 0.243 163 I C 2.636 178.593 176.117 -0.266 0.000 1.085 163 I CA 1.351 62.408 61.300 -0.405 0.000 1.347 163 I CB -0.255 37.258 38.000 -0.811 0.000 1.044 163 I HN 0.339 nan 8.210 nan 0.000 0.408 164 W N 0.706 122.019 121.300 0.022 0.000 2.409 164 W HA -0.097 4.563 4.660 0.000 0.000 0.299 164 W C 2.142 178.672 176.519 0.018 0.000 1.203 164 W CA 0.408 57.764 57.345 0.019 0.000 1.298 164 W CB -0.422 29.050 29.460 0.019 0.000 1.127 164 W HN 0.100 nan 8.180 nan 0.000 0.528 165 N N -0.863 117.985 118.700 0.245 0.000 2.299 165 N HA -0.027 4.713 4.740 0.000 0.000 0.187 165 N C -0.498 175.064 175.510 0.088 0.000 1.099 165 N CA 0.277 53.416 53.050 0.149 0.000 0.867 165 N CB 0.189 38.753 38.487 0.129 0.000 0.974 165 N HN -0.097 nan 8.380 nan 0.000 0.477 166 D N -0.103 120.335 120.400 0.062 0.000 2.375 166 D HA 0.227 4.867 4.640 0.000 0.000 0.247 166 D C 0.624 176.943 176.300 0.031 0.000 1.061 166 D CA -0.485 53.536 54.000 0.035 0.000 0.834 166 D CB 1.381 42.190 40.800 0.015 0.000 1.247 166 D HN -0.120 nan 8.370 nan 0.000 0.489 167 L N 2.670 123.912 121.223 0.030 0.000 2.291 167 L HA 0.153 4.493 4.340 0.000 0.000 0.214 167 L C 2.110 178.989 176.870 0.015 0.000 1.120 167 L CA 0.814 55.671 54.840 0.028 0.000 0.799 167 L CB -0.036 42.040 42.059 0.028 0.000 0.925 167 L HN 0.571 nan 8.230 nan 0.000 0.446 168 G N -1.015 107.790 108.800 0.008 0.000 2.848 168 G HA2 0.032 3.992 3.960 0.000 0.000 0.208 168 G HA3 0.032 3.992 3.960 0.000 0.000 0.208 168 G C 0.355 175.251 174.900 -0.006 0.000 1.152 168 G CA 0.088 45.189 45.100 0.002 0.000 0.789 168 G HN 0.245 nan 8.290 nan 0.000 0.531 169 S N -1.535 114.156 115.700 -0.014 0.000 2.548 169 S HA 0.843 5.313 4.470 0.000 0.000 0.286 169 S C 0.046 174.611 174.600 -0.058 0.000 1.098 169 S CA -0.070 58.108 58.200 -0.038 0.000 0.930 169 S CB 2.406 65.575 63.200 -0.051 0.000 1.070 169 S HN 0.676 nan 8.310 nan 0.000 0.480 170 G N 0.056 108.805 108.800 -0.084 0.000 2.428 170 G HA2 0.584 4.544 3.960 0.000 0.000 0.304 170 G HA3 0.584 4.544 3.960 0.000 0.000 0.304 170 G C -0.305 174.525 174.900 -0.116 0.000 1.303 170 G CA 0.265 45.299 45.100 -0.110 0.000 0.825 170 G HN 1.040 nan 8.290 nan 0.000 0.484 171 S N -0.944 114.695 115.700 -0.101 0.000 4.151 171 S HA -0.251 4.219 4.470 0.000 0.000 0.617 171 S C 0.672 175.210 174.600 -0.105 0.000 1.878 171 S CA 1.718 59.875 58.200 -0.073 0.000 4.245 171 S CB -1.540 61.638 63.200 -0.037 0.000 0.205 171 S HN 1.147 nan 8.310 nan 0.000 0.468 172 N N 0.263 118.916 118.700 -0.078 0.000 2.592 172 N HA 0.669 5.409 4.740 0.000 0.000 0.292 172 N C -1.433 174.036 175.510 -0.067 0.000 1.260 172 N CA -0.754 52.254 53.050 -0.070 0.000 0.910 172 N CB 1.142 39.605 38.487 -0.039 0.000 1.257 172 N HN 0.333 nan 8.380 nan 0.000 0.569 173 V N 0.727 120.620 119.914 -0.036 0.000 2.409 173 V HA 0.347 4.467 4.120 0.000 0.000 0.291 173 V C -1.062 175.051 176.094 0.031 0.000 1.020 173 V CA -0.675 61.624 62.300 -0.002 0.000 0.848 173 V CB 1.336 33.181 31.823 0.036 0.000 0.990 173 V HN 0.581 nan 8.190 nan 0.000 0.430 174 D N 3.130 123.540 120.400 0.016 0.000 2.192 174 D HA 0.688 5.328 4.640 0.000 0.000 0.246 174 D C -0.551 175.746 176.300 -0.006 0.000 1.042 174 D CA -0.045 53.956 54.000 0.002 0.000 0.847 174 D CB 2.327 43.152 40.800 0.042 0.000 1.186 174 D HN 0.283 nan 8.370 nan 0.000 0.461 175 V N 1.105 120.975 119.914 -0.073 0.000 2.914 175 V HA 0.547 4.667 4.120 0.000 0.000 0.314 175 V C -0.626 175.391 176.094 -0.129 0.000 1.084 175 V CA -0.781 61.439 62.300 -0.133 0.000 0.963 175 V CB 2.495 34.114 31.823 -0.340 0.000 1.025 175 V HN 0.734 nan 8.190 nan 0.000 0.432 176 C N 3.797 123.020 119.300 -0.130 0.000 2.505 176 C HA 0.736 5.196 4.460 0.000 0.000 0.342 176 C C -0.790 174.089 174.990 -0.185 0.000 1.121 176 C CA -0.252 58.634 59.018 -0.221 0.000 1.306 176 C CB 0.493 28.014 27.740 -0.364 0.000 1.897 176 C HN 0.705 nan 8.230 nan 0.000 0.446 177 V N 7.678 127.483 119.914 -0.181 0.000 2.370 177 V HA 0.512 4.632 4.120 0.000 0.000 0.279 177 V C 0.015 176.099 176.094 -0.017 0.000 1.029 177 V CA -0.162 62.104 62.300 -0.056 0.000 0.870 177 V CB 1.399 33.178 31.823 -0.074 0.000 0.984 177 V HN 0.900 nan 8.190 nan 0.000 0.451 178 M N 4.420 124.064 119.600 0.073 0.000 2.023 178 M HA 0.442 4.922 4.480 0.000 0.000 0.325 178 M C -0.316 176.035 176.300 0.085 0.000 0.963 178 M CA 0.031 55.369 55.300 0.063 0.000 0.928 178 M CB 1.432 34.072 32.600 0.066 0.000 1.429 178 M HN 0.670 nan 8.290 nan 0.000 0.404 179 E N 2.192 122.453 120.200 0.102 0.000 2.204 179 E HA 0.358 4.708 4.350 0.000 0.000 0.276 179 E C 0.564 177.182 176.600 0.030 0.000 0.974 179 E CA -0.366 56.087 56.400 0.089 0.000 0.815 179 E CB 1.330 31.130 29.700 0.167 0.000 1.119 179 E HN 0.703 nan 8.360 nan 0.000 0.393 180 I N 2.789 123.349 120.570 -0.017 0.000 2.113 180 I HA -0.293 3.877 4.170 0.000 0.000 0.242 180 I C 1.750 177.880 176.117 0.022 0.000 1.057 180 I CA 1.968 63.264 61.300 -0.007 0.000 1.314 180 I CB -0.129 37.852 38.000 -0.032 0.000 1.022 180 I HN 0.732 nan 8.210 nan 0.000 0.408 181 G N 0.389 109.206 108.800 0.029 0.000 3.088 181 G HA2 0.084 4.044 3.960 0.000 0.000 0.217 181 G HA3 0.084 4.044 3.960 0.000 0.000 0.217 181 G C 0.659 175.583 174.900 0.041 0.000 1.159 181 G CA -0.175 44.945 45.100 0.034 0.000 0.760 181 G HN 0.230 nan 8.290 nan 0.000 0.550 182 K N 0.215 120.644 120.400 0.048 0.000 2.354 182 K HA 0.405 4.725 4.320 0.000 0.000 0.238 182 K C -1.249 175.386 176.600 0.059 0.000 1.068 182 K CA -0.945 55.371 56.287 0.050 0.000 0.925 182 K CB 0.855 33.385 32.500 0.049 0.000 1.286 182 K HN -0.178 nan 8.250 nan 0.000 0.500 183 D N 0.571 121.006 120.400 0.059 0.000 2.264 183 D HA 0.245 4.885 4.640 0.000 0.000 0.249 183 D C -0.461 175.880 176.300 0.069 0.000 1.070 183 D CA -0.169 53.876 54.000 0.075 0.000 0.912 183 D CB 1.305 42.150 40.800 0.074 0.000 1.193 183 D HN 0.550 nan 8.370 nan 0.000 0.427 184 A N 2.059 124.937 122.820 0.095 0.000 2.520 184 A HA 0.219 4.539 4.320 0.000 0.000 0.245 184 A C 0.257 177.821 177.584 -0.034 0.000 1.072 184 A CA -0.146 51.908 52.037 0.029 0.000 0.761 184 A CB -0.142 18.917 19.000 0.098 0.000 1.004 184 A HN 0.552 nan 8.150 nan 0.000 0.499 185 E N 2.583 122.723 120.200 -0.100 0.000 2.114 185 E HA 0.358 4.708 4.350 0.000 0.000 0.266 185 E C -1.367 175.133 176.600 -0.167 0.000 0.896 185 E CA -0.649 55.696 56.400 -0.090 0.000 0.750 185 E CB 0.933 30.603 29.700 -0.050 0.000 1.121 185 E HN 0.541 nan 8.360 nan 0.000 0.413 186 Y N 4.833 124.929 120.300 -0.339 0.000 2.404 186 Y HA 0.257 4.807 4.550 0.000 0.000 0.344 186 Y C -1.041 174.749 175.900 -0.183 0.000 0.995 186 Y CA -1.235 56.620 58.100 -0.407 0.000 1.201 186 Y CB 0.579 38.767 38.460 -0.455 0.000 1.151 186 Y HN 0.601 nan 8.280 nan 0.000 0.517 187 L N 8.152 129.160 121.223 -0.357 0.000 2.360 187 L HA 0.391 4.731 4.340 0.000 0.000 0.265 187 L C -0.061 176.563 176.870 -0.410 0.000 1.066 187 L CA -0.796 53.868 54.840 -0.294 0.000 0.929 187 L CB 0.423 42.392 42.059 -0.150 0.000 1.306 187 L HN 0.503 nan 8.230 nan 0.000 0.434 188 R N 3.088 123.218 120.500 -0.616 0.000 2.442 188 R HA 0.114 4.454 4.340 0.000 0.000 0.291 188 R C 0.322 176.510 176.300 -0.186 0.000 1.069 188 R CA 0.181 55.985 56.100 -0.493 0.000 1.022 188 R CB 0.125 30.130 30.300 -0.492 0.000 0.976 188 R HN 0.521 nan 8.270 nan 0.000 0.443 189 N N 3.303 121.942 118.700 -0.102 0.000 2.738 189 N HA -0.277 4.463 4.740 0.000 0.000 0.249 189 N C -0.281 175.220 175.510 -0.014 0.000 1.047 189 N CA 1.099 54.122 53.050 -0.044 0.000 0.707 189 N CB -1.721 36.736 38.487 -0.049 0.000 0.937 189 N HN 0.745 nan 8.380 nan 0.000 0.545 190 Y N 0.033 120.264 120.300 -0.116 0.000 2.256 190 Y HA 0.025 4.575 4.550 0.000 0.000 0.288 190 Y C 0.696 176.557 175.900 -0.065 0.000 1.155 190 Y CA 1.572 59.615 58.100 -0.096 0.000 1.203 190 Y CB 0.320 38.722 38.460 -0.097 0.000 0.980 190 Y HN 0.378 nan 8.280 nan 0.000 0.530 191 L N 0.345 121.532 121.223 -0.060 0.000 2.408 191 L HA 0.366 4.707 4.340 0.000 0.000 0.268 191 L C -0.595 176.240 176.870 -0.058 0.000 0.986 191 L CA -0.448 54.324 54.840 -0.114 0.000 0.820 191 L CB 2.242 44.267 42.059 -0.056 0.000 1.303 191 L HN 0.040 nan 8.230 nan 0.000 0.411 192 T N -1.722 112.800 114.554 -0.053 0.000 3.317 192 T HA 0.334 4.684 4.350 0.000 0.000 0.361 192 T C -2.049 172.656 174.700 0.008 0.000 1.499 192 T CA -1.011 61.073 62.100 -0.026 0.000 1.529 192 T CB 0.724 69.575 68.868 -0.029 0.000 0.997 192 T HN 0.417 nan 8.240 nan 0.000 0.624 193 P HA 0.297 nan 4.420 nan 0.000 0.261 193 P C -0.252 177.160 177.300 0.186 0.000 1.352 193 P CA -0.216 62.965 63.100 0.136 0.000 0.891 193 P CB 0.268 32.120 31.700 0.253 0.000 1.383 194 N N 0.451 119.216 118.700 0.108 0.000 2.644 194 N HA 0.142 4.882 4.740 0.000 0.000 0.313 194 N C -0.501 175.050 175.510 0.068 0.000 1.863 194 N CA -0.156 52.965 53.050 0.117 0.000 0.918 194 N CB 1.585 40.129 38.487 0.096 0.000 1.320 194 N HN -0.073 nan 8.380 nan 0.000 0.490 195 V N 0.809 120.757 119.914 0.056 0.000 2.614 195 V HA 0.195 4.315 4.120 0.000 0.000 0.291 195 V C 1.252 177.369 176.094 0.037 0.000 1.049 195 V CA -0.521 61.800 62.300 0.036 0.000 1.038 195 V CB 1.302 33.140 31.823 0.025 0.000 0.980 195 V HN 0.197 nan 8.190 nan 0.000 0.481 196 R N 3.615 124.134 120.500 0.032 0.000 2.442 196 R HA 0.126 4.466 4.340 0.000 0.000 0.291 196 R C 0.532 176.847 176.300 0.026 0.000 1.069 196 R CA -0.229 55.889 56.100 0.031 0.000 1.022 196 R CB 0.588 30.906 30.300 0.029 0.000 0.976 196 R HN 0.983 nan 8.270 nan 0.000 0.443 197 E N 2.709 122.924 120.200 0.025 0.000 2.404 197 E HA -0.026 4.324 4.350 0.000 0.000 0.261 197 E C -0.502 176.111 176.600 0.022 0.000 1.074 197 E CA -0.392 56.020 56.400 0.020 0.000 0.917 197 E CB 0.711 30.421 29.700 0.017 0.000 0.965 197 E HN 0.478 nan 8.360 nan 0.000 0.433 198 E N 1.910 122.120 120.200 0.017 0.000 2.452 198 E HA -0.058 4.292 4.350 0.000 0.000 0.261 198 E C -0.324 176.291 176.600 0.024 0.000 0.987 198 E CA 0.004 56.415 56.400 0.018 0.000 0.926 198 E CB 0.652 30.357 29.700 0.008 0.000 0.934 198 E HN 0.304 nan 8.360 nan 0.000 0.452 199 K N 2.765 123.187 120.400 0.037 0.000 2.286 199 K HA -0.107 4.213 4.320 0.000 0.000 0.256 199 K C 0.808 177.427 176.600 0.032 0.000 0.999 199 K CA 0.001 56.323 56.287 0.059 0.000 0.908 199 K CB 0.381 32.947 32.500 0.111 0.000 0.981 199 K HN 0.459 nan 8.250 nan 0.000 0.500 200 Q N 0.953 120.778 119.800 0.042 0.000 2.389 200 Q HA -0.002 4.338 4.340 0.000 0.000 0.204 200 Q C -0.322 175.647 176.000 -0.052 0.000 0.944 200 Q CA 1.365 57.172 55.803 0.005 0.000 0.908 200 Q CB 0.352 29.104 28.738 0.024 0.000 1.002 200 Q HN 0.375 nan 8.270 nan 0.000 0.493 201 K N -1.361 118.977 120.400 -0.104 0.000 2.556 201 K HA 0.413 4.733 4.320 0.000 0.000 0.274 201 K C -1.542 174.813 176.600 -0.409 0.000 0.966 201 K CA -0.592 55.516 56.287 -0.297 0.000 0.865 201 K CB 1.815 34.043 32.500 -0.454 0.000 1.444 201 K HN -0.047 nan 8.250 nan 0.000 0.433 202 S N 1.329 116.778 115.700 -0.418 0.000 2.541 202 S HA 0.356 4.826 4.470 0.000 0.000 0.283 202 S C -0.501 173.764 174.600 -0.558 0.000 1.196 202 S CA -0.354 57.658 58.200 -0.312 0.000 1.062 202 S CB 0.415 63.511 63.200 -0.174 0.000 1.009 202 S HN 0.572 nan 8.310 nan 0.000 0.502 203 Y N 2.097 122.306 120.300 -0.153 0.000 2.607 203 Y HA 0.376 4.926 4.550 0.000 0.000 0.266 203 Y C 0.968 176.614 175.900 -0.423 0.000 1.178 203 Y CA -0.428 57.490 58.100 -0.303 0.000 1.226 203 Y CB 0.164 38.467 38.460 -0.262 0.000 1.144 203 Y HN 0.565 nan 8.280 nan 0.000 0.528 204 K N 1.167 121.473 120.400 -0.156 0.000 2.472 204 K HA 0.078 4.398 4.320 0.000 0.000 0.280 204 K C -0.910 175.625 176.600 -0.109 0.000 1.028 204 K CA 0.132 56.387 56.287 -0.054 0.000 1.045 204 K CB 0.188 32.676 32.500 -0.021 0.000 0.902 204 K HN 0.028 nan 8.250 nan 0.000 0.478 205 F N 5.046 125.020 119.950 0.041 0.000 2.377 205 F HA 0.317 4.844 4.527 0.000 0.000 0.328 205 F C -1.325 174.487 175.800 0.020 0.000 1.094 205 F CA -1.991 56.029 58.000 0.034 0.000 1.093 205 F CB 0.547 39.570 39.000 0.038 0.000 1.214 205 F HN 0.496 nan 8.300 nan 0.000 0.518 206 P HA 0.202 nan 4.420 nan 0.000 0.280 206 P C -0.862 176.508 177.300 0.115 0.000 1.244 206 P CA -0.459 62.713 63.100 0.121 0.000 0.784 206 P CB 0.667 32.421 31.700 0.089 0.000 0.913 207 R N 1.428 121.974 120.500 0.078 0.000 2.585 207 R HA 0.301 4.641 4.340 0.000 0.000 0.275 207 R C 1.329 177.650 176.300 0.035 0.000 1.018 207 R CA 0.952 57.084 56.100 0.052 0.000 1.072 207 R CB -0.392 29.931 30.300 0.038 0.000 0.953 207 R HN 0.889 nan 8.270 nan 0.000 0.419 208 G N 1.502 110.312 108.800 0.017 0.000 2.195 208 G HA2 -0.281 3.679 3.960 0.000 0.000 0.224 208 G HA3 -0.281 3.679 3.960 0.000 0.000 0.224 208 G C 0.970 175.870 174.900 0.001 0.000 0.990 208 G CA 0.300 45.404 45.100 0.007 0.000 0.639 208 G HN 0.592 nan 8.290 nan 0.000 0.514 209 T N 1.398 115.954 114.554 0.004 0.000 2.759 209 T HA 0.041 4.391 4.350 0.000 0.000 0.269 209 T C 1.414 176.075 174.700 -0.064 0.000 1.042 209 T CA 1.890 63.985 62.100 -0.009 0.000 1.140 209 T CB -0.161 68.714 68.868 0.012 0.000 0.864 209 T HN 0.541 nan 8.240 nan 0.000 0.455 210 T N 2.246 116.743 114.554 -0.095 0.000 2.845 210 T HA 0.600 4.950 4.350 0.000 0.000 0.288 210 T C -0.080 174.587 174.700 -0.056 0.000 0.980 210 T CA -0.727 61.312 62.100 -0.100 0.000 1.071 210 T CB 1.350 70.141 68.868 -0.127 0.000 0.941 210 T HN 0.223 nan 8.240 nan 0.000 0.487 211 A N 3.385 126.177 122.820 -0.047 0.000 2.354 211 A HA 0.565 4.885 4.320 0.000 0.000 0.281 211 A C 0.021 177.587 177.584 -0.029 0.000 1.174 211 A CA -0.522 51.497 52.037 -0.030 0.000 0.828 211 A CB 0.009 18.995 19.000 -0.023 0.000 1.099 211 A HN 0.695 nan 8.150 nan 0.000 0.516 212 V N 4.350 124.250 119.914 -0.023 0.000 2.547 212 V HA 0.275 4.395 4.120 0.000 0.000 0.299 212 V C 0.948 177.034 176.094 -0.014 0.000 1.040 212 V CA -0.261 62.027 62.300 -0.020 0.000 0.913 212 V CB 1.492 33.305 31.823 -0.017 0.000 0.992 212 V HN 0.950 nan 8.190 nan 0.000 0.449 213 L N 2.361 123.576 121.223 -0.013 0.000 2.388 213 L HA 0.371 4.711 4.340 0.000 0.000 0.209 213 L C 0.831 177.697 176.870 -0.007 0.000 1.061 213 L CA 0.611 55.446 54.840 -0.009 0.000 0.834 213 L CB 0.336 42.390 42.059 -0.009 0.000 1.029 213 L HN 0.604 nan 8.230 nan 0.000 0.473 214 K N 0.246 120.641 120.400 -0.008 0.000 2.523 214 K HA 0.347 4.667 4.320 0.000 0.000 0.257 214 K C -1.391 175.205 176.600 -0.006 0.000 0.932 214 K CA -0.533 55.750 56.287 -0.006 0.000 0.812 214 K CB 2.466 34.962 32.500 -0.005 0.000 1.326 214 K HN -0.158 nan 8.250 nan 0.000 0.433 215 E N 1.867 122.064 120.200 -0.005 0.000 2.293 215 E HA 0.530 4.880 4.350 0.000 0.000 0.270 215 E C -1.788 174.810 176.600 -0.003 0.000 0.879 215 E CA -0.657 55.740 56.400 -0.005 0.000 0.756 215 E CB 1.742 31.439 29.700 -0.004 0.000 1.208 215 E HN 0.700 nan 8.360 nan 0.000 0.428 216 S N 3.144 118.842 115.700 -0.003 0.000 2.565 216 S HA 0.514 4.984 4.470 0.000 0.000 0.269 216 S C -0.723 173.876 174.600 -0.001 0.000 1.153 216 S CA -0.912 57.287 58.200 -0.002 0.000 0.835 216 S CB 0.614 63.813 63.200 -0.002 0.000 1.122 216 S HN 0.471 nan 8.310 nan 0.000 0.462 217 I N 1.665 122.235 120.570 -0.000 0.000 2.428 217 I HA 0.447 4.617 4.170 0.000 0.000 0.296 217 I C -0.616 175.501 176.117 0.000 0.000 0.985 217 I CA -1.116 60.184 61.300 0.000 0.000 1.260 217 I CB 1.712 39.713 38.000 0.001 0.000 1.389 217 I HN 0.453 nan 8.210 nan 0.000 0.484 218 V N 4.707 124.621 119.914 0.001 0.000 2.439 218 V HA 0.191 4.311 4.120 0.000 0.000 0.282 218 V C 0.053 176.148 176.094 0.001 0.000 1.039 218 V CA -0.717 61.583 62.300 0.001 0.000 0.913 218 V CB 1.401 33.225 31.823 0.001 0.000 0.983 218 V HN 0.661 nan 8.190 nan 0.000 0.460 219 N N 3.264 121.965 118.700 0.001 0.000 2.406 219 N HA 0.321 5.061 4.740 0.000 0.000 0.251 219 N C 0.395 175.906 175.510 0.002 0.000 1.069 219 N CA -0.264 52.787 53.050 0.001 0.000 0.947 219 N CB 0.947 39.435 38.487 0.001 0.000 1.111 219 N HN 0.533 nan 8.380 nan 0.000 0.497 220 I N 1.915 122.487 120.570 0.002 0.000 2.364 220 I HA 0.038 4.208 4.170 0.000 0.000 0.241 220 I C 0.777 176.896 176.117 0.002 0.000 1.082 220 I CA 0.420 61.721 61.300 0.002 0.000 1.401 220 I CB -0.451 37.551 38.000 0.003 0.000 1.126 220 I HN 0.501 nan 8.210 nan 0.000 0.429 221 C N 2.050 121.352 119.300 0.002 0.000 2.705 221 C HA 0.215 4.675 4.460 0.000 0.000 0.348 221 C C 0.549 175.540 174.990 0.002 0.000 1.386 221 C CA -0.826 58.194 59.018 0.002 0.000 2.361 221 C CB -0.375 27.367 27.740 0.002 0.000 2.486 221 C HN 0.536 nan 8.230 nan 0.000 0.728 222 D N 0.000 120.401 120.400 0.002 0.000 6.856 222 D HA 0.000 4.640 4.640 0.000 0.000 0.175 222 D CA 0.000 54.001 54.000 0.001 0.000 0.868 222 D CB 0.000 40.801 40.800 0.001 0.000 0.688 222 D HN 0.000 nan 8.370 nan 0.000 0.683