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 1ywg_1_Q DATA FIRST_RESID 1 DATA SEQUENCE MAVTKLGING FGRIGRLVFR AAFGRKDIEV VAINDPFMDL NHLCYLLKYD DATA SEQUENCE SVHGQFPCEV THADGFLLIG EKKVSVFAEK DPSQIPWGKC QVDVVCESTG DATA SEQUENCE VFLTKELASS HLKGGAKKVI MSAPPKDDTP IYVMGINHHQ YDTKQLIVSN DATA SEQUENCE ASCTTNCLAP LAKVINDRFG IVEGLMTTVH ASTANQLVVD GPSKGGKDWR DATA SEQUENCE AGRCALSNII PASTGAAKAV GKVLPELNGK LTGVAFRVPI GTVSVVDLVC DATA SEQUENCE RLQKPAKYEE VALEIKKAAE GPLKGILGYT EDEVVSQDFV HDNRSSIFDM DATA SEQUENCE KAGLALNDNF FKLVSWYDNE WGYSNRVLDL AVHITNN 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.294 176.300 -0.011 0.000 1.140 1 M CA 0.000 55.295 55.300 -0.008 0.000 0.988 1 M CB 0.000 32.595 32.600 -0.009 0.000 1.302 2 A N 1.112 123.923 122.820 -0.015 0.000 2.530 2 A HA 0.594 4.915 4.320 0.001 0.000 0.297 2 A C -0.544 177.029 177.584 -0.019 0.000 1.059 2 A CA -0.570 51.458 52.037 -0.015 0.000 0.782 2 A CB 1.044 20.037 19.000 -0.011 0.000 1.301 2 A HN 0.037 nan 8.150 nan 0.000 0.394 3 V N 2.625 122.527 119.914 -0.020 0.000 2.795 3 V HA -0.062 4.059 4.120 0.001 0.000 0.298 3 V C 1.031 177.110 176.094 -0.025 0.000 1.107 3 V CA 1.262 63.547 62.300 -0.025 0.000 1.270 3 V CB -0.334 31.476 31.823 -0.022 0.000 0.831 3 V HN 0.868 nan 8.190 nan 0.000 0.473 4 T N 7.307 121.840 114.554 -0.035 0.000 2.832 4 T HA 0.199 4.549 4.350 0.001 0.000 0.296 4 T C 0.271 174.952 174.700 -0.033 0.000 0.968 4 T CA -0.474 61.603 62.100 -0.038 0.000 1.107 4 T CB 0.374 69.209 68.868 -0.055 0.000 0.916 4 T HN 0.576 nan 8.240 nan 0.000 0.517 5 K N 3.305 123.692 120.400 -0.021 0.000 2.267 5 K HA 0.341 4.662 4.320 0.001 0.000 0.282 5 K C -0.615 175.972 176.600 -0.022 0.000 1.078 5 K CA -0.743 55.542 56.287 -0.004 0.000 0.903 5 K CB 1.085 33.599 32.500 0.024 0.000 1.111 5 K HN 0.287 nan 8.250 nan 0.000 0.475 6 L N 1.775 122.985 121.223 -0.022 0.000 2.322 6 L HA 0.533 4.874 4.340 0.001 0.000 0.279 6 L C -0.094 176.766 176.870 -0.016 0.000 1.036 6 L CA 0.051 54.861 54.840 -0.049 0.000 0.807 6 L CB 1.691 43.722 42.059 -0.047 0.000 1.226 6 L HN 0.656 nan 8.230 nan 0.000 0.433 7 G N 5.021 113.736 108.800 -0.141 0.000 2.495 7 G HA2 0.658 4.619 3.960 0.001 0.000 0.318 7 G HA3 0.658 4.619 3.960 0.001 0.000 0.318 7 G C -1.292 173.495 174.900 -0.188 0.000 1.257 7 G CA -0.482 44.520 45.100 -0.162 0.000 0.962 7 G HN 0.575 nan 8.290 nan 0.000 0.483 8 I N 1.563 122.207 120.570 0.123 0.000 2.418 8 I HA 0.241 4.412 4.170 0.001 0.000 0.287 8 I C -0.783 175.537 176.117 0.338 0.000 1.008 8 I CA -0.898 60.521 61.300 0.199 0.000 1.104 8 I CB 2.248 40.463 38.000 0.357 0.000 1.264 8 I HN 0.313 nan 8.210 nan 0.000 0.438 9 N N 4.743 123.612 118.700 0.283 0.000 2.469 9 N HA 0.607 5.348 4.740 0.001 0.000 0.253 9 N C -0.299 175.440 175.510 0.381 0.000 0.970 9 N CA 0.041 53.342 53.050 0.419 0.000 0.940 9 N CB 1.385 40.169 38.487 0.494 0.000 1.128 9 N HN 0.846 nan 8.380 nan 0.000 0.503 10 G N 2.996 112.021 108.800 0.375 0.000 2.860 10 G HA2 -0.191 3.769 3.960 0.001 0.000 0.547 10 G HA3 -0.191 3.769 3.960 0.001 0.000 0.547 10 G C -0.730 174.394 174.900 0.374 0.000 1.103 10 G CA -0.799 44.504 45.100 0.337 0.000 1.126 10 G HN 0.476 nan 8.290 nan 0.000 0.490 11 F N 3.341 123.382 119.950 0.152 0.000 2.733 11 F HA 0.511 5.039 4.527 0.001 0.000 0.344 11 F C 1.195 177.051 175.800 0.093 0.000 1.179 11 F CA -0.103 57.964 58.000 0.111 0.000 1.316 11 F CB -0.102 38.934 39.000 0.060 0.000 1.577 11 F HN 0.583 nan 8.300 nan 0.000 0.591 12 G N 1.048 109.901 108.800 0.087 0.000 2.641 12 G HA2 0.172 4.132 3.960 0.001 0.000 0.239 12 G HA3 0.172 4.132 3.960 0.001 0.000 0.239 12 G C 1.051 175.932 174.900 -0.032 0.000 1.402 12 G CA -0.435 44.677 45.100 0.021 0.000 1.046 12 G HN 0.109 nan 8.290 nan 0.000 0.565 13 R N -0.719 119.793 120.500 0.021 0.000 2.112 13 R HA -0.107 4.233 4.340 0.001 0.000 0.242 13 R C 2.352 178.698 176.300 0.076 0.000 1.137 13 R CA 1.058 57.191 56.100 0.055 0.000 0.944 13 R CB -0.922 29.431 30.300 0.088 0.000 0.857 13 R HN 0.408 nan 8.270 nan 0.000 0.435 14 I N -0.315 120.310 120.570 0.092 0.000 2.286 14 I HA -0.070 4.101 4.170 0.001 0.000 0.245 14 I C 2.416 178.607 176.117 0.122 0.000 1.104 14 I CA 1.295 62.673 61.300 0.130 0.000 1.397 14 I CB -1.778 36.318 38.000 0.160 0.000 1.072 14 I HN 0.203 nan 8.210 nan 0.000 0.417 15 G N 0.931 109.797 108.800 0.110 0.000 2.480 15 G HA2 -0.263 3.697 3.960 0.001 0.000 0.216 15 G HA3 -0.263 3.697 3.960 0.001 0.000 0.216 15 G C 1.922 176.854 174.900 0.053 0.000 1.200 15 G CA 0.516 45.721 45.100 0.174 0.000 0.782 15 G HN 0.279 nan 8.290 nan 0.000 0.554 16 R N -0.354 119.933 120.500 -0.356 0.000 2.096 16 R HA 0.096 4.437 4.340 0.001 0.000 0.235 16 R C 2.654 178.991 176.300 0.062 0.000 1.127 16 R CA 0.835 56.636 56.100 -0.498 0.000 0.968 16 R CB -0.336 29.593 30.300 -0.618 0.000 0.861 16 R HN 0.339 nan 8.270 nan 0.000 0.440 17 L N -0.176 121.116 121.223 0.116 0.000 2.156 17 L HA -0.102 4.239 4.340 0.001 0.000 0.208 17 L C 2.251 179.215 176.870 0.157 0.000 1.095 17 L CA 0.651 55.630 54.840 0.232 0.000 0.770 17 L CB -0.257 41.932 42.059 0.216 0.000 0.914 17 L HN 0.049 nan 8.230 nan 0.000 0.439 18 V N -0.312 119.677 119.914 0.126 0.000 2.358 18 V HA -0.309 3.812 4.120 0.001 0.000 0.246 18 V C 2.230 178.425 176.094 0.169 0.000 1.047 18 V CA 1.850 64.189 62.300 0.065 0.000 1.035 18 V CB -0.479 31.403 31.823 0.098 0.000 0.658 18 V HN 0.323 nan 8.190 nan 0.000 0.452 19 F N 0.718 120.779 119.950 0.186 0.000 2.134 19 F HA -0.183 4.345 4.527 0.001 0.000 0.299 19 F C 2.662 178.673 175.800 0.353 0.000 1.097 19 F CA 1.999 60.181 58.000 0.304 0.000 1.264 19 F CB -0.159 39.114 39.000 0.453 0.000 1.001 19 F HN -0.092 nan 8.300 nan 0.000 0.479 20 R N 0.107 120.989 120.500 0.636 0.000 2.075 20 R HA -0.116 4.224 4.340 0.001 0.000 0.232 20 R C 2.250 178.770 176.300 0.366 0.000 1.126 20 R CA 1.150 57.546 56.100 0.494 0.000 0.963 20 R CB -0.583 29.976 30.300 0.431 0.000 0.858 20 R HN 0.367 nan 8.270 nan 0.000 0.435 21 A N 0.075 123.013 122.820 0.196 0.000 2.121 21 A HA 0.005 4.326 4.320 0.001 0.000 0.218 21 A C 2.028 179.604 177.584 -0.013 0.000 1.154 21 A CA 1.346 53.337 52.037 -0.077 0.000 0.679 21 A CB -0.231 18.391 19.000 -0.629 0.000 0.795 21 A HN 0.465 nan 8.150 nan 0.000 0.458 22 A N -1.489 121.348 122.820 0.028 0.000 2.072 22 A HA 0.194 4.515 4.320 0.001 0.000 0.216 22 A C 1.743 179.348 177.584 0.036 0.000 1.156 22 A CA 0.796 52.820 52.037 -0.022 0.000 0.701 22 A CB -0.598 18.346 19.000 -0.094 0.000 0.816 22 A HN 0.517 nan 8.150 nan 0.000 0.458 23 F N 1.591 121.530 119.950 -0.018 0.000 2.085 23 F HA -0.229 4.299 4.527 0.001 0.000 0.299 23 F C 2.235 178.045 175.800 0.017 0.000 1.096 23 F CA 1.745 59.761 58.000 0.027 0.000 1.227 23 F CB -0.739 38.297 39.000 0.059 0.000 0.983 23 F HN 0.211 nan 8.300 nan 0.000 0.482 24 G N 0.406 109.211 108.800 0.008 0.000 2.414 24 G HA2 -0.136 3.824 3.960 0.001 0.000 0.215 24 G HA3 -0.136 3.824 3.960 0.001 0.000 0.215 24 G C 0.642 175.470 174.900 -0.120 0.000 1.188 24 G CA -0.041 45.000 45.100 -0.098 0.000 0.783 24 G HN 0.110 nan 8.290 nan 0.000 0.537 25 R N 0.424 120.882 120.500 -0.070 0.000 2.503 25 R HA -0.018 4.323 4.340 0.001 0.000 0.271 25 R C 0.520 176.765 176.300 -0.091 0.000 0.960 25 R CA 0.662 56.718 56.100 -0.075 0.000 1.104 25 R CB 0.186 30.443 30.300 -0.072 0.000 0.879 25 R HN 0.386 nan 8.270 nan 0.000 0.420 26 K N 1.175 121.531 120.400 -0.073 0.000 2.402 26 K HA 0.016 4.337 4.320 0.001 0.000 0.204 26 K C 0.262 176.831 176.600 -0.053 0.000 1.056 26 K CA 0.178 56.424 56.287 -0.068 0.000 1.069 26 K CB 0.679 33.143 32.500 -0.059 0.000 0.888 26 K HN 0.558 nan 8.250 nan 0.000 0.546 27 D N 0.336 120.704 120.400 -0.053 0.000 2.441 27 D HA 0.092 4.733 4.640 0.001 0.000 0.210 27 D C 0.470 176.739 176.300 -0.051 0.000 1.102 27 D CA -0.067 53.906 54.000 -0.045 0.000 0.840 27 D CB 0.690 41.465 40.800 -0.042 0.000 0.990 27 D HN 0.113 nan 8.370 nan 0.000 0.505 28 I N -0.431 120.103 120.570 -0.060 0.000 2.913 28 I HA 0.462 4.632 4.170 0.001 0.000 0.302 28 I C -2.097 173.980 176.117 -0.067 0.000 1.246 28 I CA -0.695 60.568 61.300 -0.062 0.000 1.010 28 I CB 2.785 40.740 38.000 -0.074 0.000 1.259 28 I HN -0.255 nan 8.210 nan 0.000 0.434 29 E N 4.375 124.539 120.200 -0.060 0.000 2.335 29 E HA 0.443 4.794 4.350 0.001 0.000 0.280 29 E C -1.854 174.714 176.600 -0.054 0.000 0.918 29 E CA -0.457 55.903 56.400 -0.067 0.000 0.765 29 E CB 2.292 31.966 29.700 -0.044 0.000 1.218 29 E HN 0.303 nan 8.360 nan 0.000 0.425 30 V N 4.711 124.564 119.914 -0.102 0.000 2.488 30 V HA 0.212 4.332 4.120 0.001 0.000 0.277 30 V C 1.113 177.243 176.094 0.060 0.000 1.046 30 V CA 0.255 62.538 62.300 -0.028 0.000 0.986 30 V CB 0.979 32.748 31.823 -0.090 0.000 0.989 30 V HN 0.690 nan 8.190 nan 0.000 0.475 31 V N 1.442 121.429 119.914 0.122 0.000 3.604 31 V HA 0.780 4.901 4.120 0.001 0.000 0.277 31 V C 0.494 176.708 176.094 0.199 0.000 1.399 31 V CA 0.598 62.990 62.300 0.154 0.000 1.034 31 V CB 0.283 32.189 31.823 0.139 0.000 0.824 31 V HN 0.905 nan 8.190 nan 0.000 0.439 32 A N 0.308 123.286 122.820 0.262 0.000 2.549 32 A HA 0.897 5.218 4.320 0.001 0.000 0.297 32 A C -1.245 176.544 177.584 0.342 0.000 1.061 32 A CA -0.555 51.671 52.037 0.316 0.000 0.690 32 A CB 1.841 21.202 19.000 0.603 0.000 1.287 32 A HN 0.336 nan 8.150 nan 0.000 0.402 33 I N 1.213 121.862 120.570 0.132 0.000 2.619 33 I HA 0.413 4.584 4.170 0.001 0.000 0.292 33 I C -0.767 175.377 176.117 0.044 0.000 1.100 33 I CA -0.616 60.718 61.300 0.056 0.000 1.043 33 I CB 2.712 40.480 38.000 -0.386 0.000 1.239 33 I HN 0.732 nan 8.210 nan 0.000 0.420 34 N N 3.580 122.397 118.700 0.195 0.000 2.295 34 N HA 0.496 5.237 4.740 0.001 0.000 0.293 34 N C -1.936 173.673 175.510 0.165 0.000 1.040 34 N CA -0.361 52.790 53.050 0.169 0.000 0.840 34 N CB 1.940 40.560 38.487 0.222 0.000 1.468 34 N HN 0.556 nan 8.380 nan 0.000 0.478 35 D N 3.196 123.647 120.400 0.085 0.000 2.369 35 D HA 0.161 4.802 4.640 0.001 0.000 0.212 35 D C -2.476 173.812 176.300 -0.020 0.000 1.326 35 D CA -0.851 53.213 54.000 0.106 0.000 0.933 35 D CB 2.188 43.093 40.800 0.174 0.000 1.516 35 D HN 0.394 nan 8.370 nan 0.000 0.557 36 P HA 0.119 nan 4.420 nan 0.000 0.249 36 P C 0.530 177.501 177.300 -0.548 0.000 1.241 36 P CA 0.045 62.917 63.100 -0.380 0.000 0.781 36 P CB -0.174 31.220 31.700 -0.510 0.000 1.088 37 F N 0.858 120.837 119.950 0.047 0.000 2.647 37 F HA 0.388 4.916 4.527 0.002 0.000 0.300 37 F C 1.086 176.888 175.800 0.002 0.000 1.106 37 F CA -0.256 57.764 58.000 0.032 0.000 1.313 37 F CB -0.003 39.017 39.000 0.033 0.000 1.007 37 F HN -0.118 nan 8.300 nan 0.000 0.536 38 M N -2.027 117.623 119.600 0.084 0.000 2.325 38 M HA 0.581 5.062 4.480 0.001 0.000 0.285 38 M C -0.854 175.472 176.300 0.044 0.000 1.119 38 M CA -0.736 54.589 55.300 0.043 0.000 0.959 38 M CB 0.613 33.172 32.600 -0.068 0.000 1.737 38 M HN -0.102 nan 8.290 nan 0.000 0.486 39 D N 2.261 122.718 120.400 0.095 0.000 2.371 39 D HA 0.354 4.995 4.640 0.001 0.000 0.242 39 D C 0.696 176.983 176.300 -0.021 0.000 1.218 39 D CA -0.352 53.660 54.000 0.020 0.000 0.945 39 D CB 0.847 41.663 40.800 0.027 0.000 1.137 39 D HN 0.824 nan 8.370 nan 0.000 0.464 40 L N 1.378 122.524 121.223 -0.129 0.000 2.042 40 L HA -0.077 4.264 4.340 0.001 0.000 0.210 40 L C 2.837 179.569 176.870 -0.231 0.000 1.076 40 L CA 3.211 57.912 54.840 -0.231 0.000 0.749 40 L CB -1.163 40.673 42.059 -0.371 0.000 0.893 40 L HN 0.779 nan 8.230 nan 0.000 0.432 41 N N -1.464 117.099 118.700 -0.228 0.000 2.069 41 N HA -0.315 4.426 4.740 0.001 0.000 0.191 41 N C 2.097 177.679 175.510 0.122 0.000 1.031 41 N CA 1.894 54.901 53.050 -0.073 0.000 0.852 41 N CB -1.232 37.244 38.487 -0.018 0.000 1.018 41 N HN 0.792 nan 8.380 nan 0.000 0.423 42 H N -0.640 118.446 119.070 0.028 0.000 2.387 42 H HA 0.058 4.615 4.556 0.001 0.000 0.299 42 H C 2.357 177.798 175.328 0.188 0.000 1.090 42 H CA 1.119 57.238 56.048 0.118 0.000 1.332 42 H CB 0.020 29.835 29.762 0.088 0.000 1.386 42 H HN 0.456 nan 8.280 nan 0.000 0.516 43 L N -0.181 121.170 121.223 0.213 0.000 2.056 43 L HA -0.205 4.136 4.340 0.001 0.000 0.207 43 L C 2.309 179.279 176.870 0.166 0.000 1.078 43 L CA 1.342 56.277 54.840 0.159 0.000 0.749 43 L CB -0.365 41.710 42.059 0.026 0.000 0.901 43 L HN 0.449 nan 8.230 nan 0.000 0.433 44 C N -0.904 118.471 119.300 0.126 0.000 2.432 44 C HA -0.211 4.250 4.460 0.001 0.000 0.277 44 C C 2.561 177.642 174.990 0.152 0.000 1.249 44 C CA 0.865 59.941 59.018 0.097 0.000 1.725 44 C CB -1.158 26.665 27.740 0.139 0.000 2.028 44 C HN 0.719 nan 8.230 nan 0.000 0.477 45 Y N 1.745 122.136 120.300 0.152 0.000 2.053 45 Y HA -0.231 4.320 4.550 0.001 0.000 0.277 45 Y C 2.208 178.254 175.900 0.243 0.000 1.159 45 Y CA 1.693 59.934 58.100 0.234 0.000 1.125 45 Y CB -0.762 37.844 38.460 0.243 0.000 0.969 45 Y HN 0.242 nan 8.280 nan 0.000 0.492 46 L N -0.585 120.690 121.223 0.087 0.000 2.127 46 L HA -0.207 4.134 4.340 0.001 0.000 0.211 46 L C 2.419 179.235 176.870 -0.089 0.000 1.089 46 L CA 1.232 56.033 54.840 -0.066 0.000 0.757 46 L CB -0.627 41.472 42.059 0.067 0.000 0.899 46 L HN 0.370 nan 8.230 nan 0.000 0.434 47 L N -0.123 121.075 121.223 -0.042 0.000 2.179 47 L HA -0.147 4.193 4.340 0.001 0.000 0.208 47 L C 2.460 179.287 176.870 -0.072 0.000 1.096 47 L CA 1.637 56.425 54.840 -0.087 0.000 0.779 47 L CB -0.507 41.481 42.059 -0.117 0.000 0.922 47 L HN 0.099 nan 8.230 nan 0.000 0.443 48 K N -1.301 119.010 120.400 -0.149 0.000 2.025 48 K HA -0.132 4.189 4.320 0.001 0.000 0.207 48 K C -0.288 176.095 176.600 -0.361 0.000 1.049 48 K CA 1.000 57.126 56.287 -0.268 0.000 0.933 48 K CB -0.119 32.137 32.500 -0.406 0.000 0.714 48 K HN 0.267 nan 8.250 nan 0.000 0.438 49 Y N 0.575 120.786 120.300 -0.148 0.000 2.360 49 Y HA 0.293 4.844 4.550 0.001 0.000 0.337 49 Y C -0.483 175.334 175.900 -0.137 0.000 1.039 49 Y CA -0.978 57.031 58.100 -0.152 0.000 1.109 49 Y CB 1.560 39.874 38.460 -0.243 0.000 1.201 49 Y HN -0.007 nan 8.280 nan 0.000 0.458 50 D N 0.718 121.162 120.400 0.074 0.000 2.863 50 D HA 0.183 4.824 4.640 0.001 0.000 0.245 50 D C -0.228 176.078 176.300 0.010 0.000 1.211 50 D CA -0.208 53.816 54.000 0.040 0.000 0.888 50 D CB 2.102 42.947 40.800 0.075 0.000 1.483 50 D HN 0.555 nan 8.370 nan 0.000 0.533 51 S N 1.499 117.193 115.700 -0.009 0.000 2.515 51 S HA -0.021 4.450 4.470 0.001 0.000 0.231 51 S C 1.577 176.121 174.600 -0.093 0.000 0.987 51 S CA 0.259 58.438 58.200 -0.035 0.000 0.936 51 S CB 0.560 63.746 63.200 -0.022 0.000 0.766 51 S HN 0.431 nan 8.310 nan 0.000 0.528 52 V N -0.023 119.795 119.914 -0.159 0.000 2.911 52 V HA 0.105 4.226 4.120 0.001 0.000 0.237 52 V C 1.158 176.957 176.094 -0.490 0.000 1.156 52 V CA 0.472 62.559 62.300 -0.354 0.000 1.180 52 V CB -0.233 31.273 31.823 -0.529 0.000 0.932 52 V HN 0.444 nan 8.190 nan 0.000 0.483 53 H N 0.720 119.749 119.070 -0.070 0.000 2.517 53 H HA 0.482 5.039 4.556 0.001 0.000 0.282 53 H C 1.182 176.370 175.328 -0.233 0.000 1.023 53 H CA 0.905 56.851 56.048 -0.170 0.000 1.169 53 H CB 0.248 29.937 29.762 -0.120 0.000 1.454 53 H HN 0.492 nan 8.280 nan 0.000 0.556 54 G N 1.146 109.890 108.800 -0.092 0.000 2.760 54 G HA2 -0.248 3.713 3.960 0.001 0.000 0.246 54 G HA3 -0.248 3.713 3.960 0.001 0.000 0.246 54 G C -0.416 174.453 174.900 -0.051 0.000 1.359 54 G CA -0.573 44.474 45.100 -0.088 0.000 0.861 54 G HN 0.408 nan 8.290 nan 0.000 0.541 55 Q N -1.306 118.460 119.800 -0.057 0.000 2.368 55 Q HA 0.528 4.869 4.340 0.001 0.000 0.237 55 Q C 0.112 176.068 176.000 -0.074 0.000 0.987 55 Q CA -0.649 55.111 55.803 -0.072 0.000 0.896 55 Q CB 0.573 29.258 28.738 -0.089 0.000 1.241 55 Q HN 0.568 nan 8.270 nan 0.000 0.485 56 F N 3.193 123.028 119.950 -0.191 0.000 2.578 56 F HA 0.127 4.655 4.527 0.001 0.000 0.376 56 F C -1.575 174.100 175.800 -0.209 0.000 1.085 56 F CA -1.579 56.313 58.000 -0.181 0.000 1.260 56 F CB 0.922 39.813 39.000 -0.181 0.000 1.095 56 F HN 0.533 nan 8.300 nan 0.000 0.573 57 P HA -0.015 nan 4.420 nan 0.000 0.261 57 P C -0.512 176.652 177.300 -0.228 0.000 1.297 57 P CA 0.571 63.447 63.100 -0.373 0.000 0.757 57 P CB -0.180 31.245 31.700 -0.458 0.000 1.149 58 C N -1.779 117.524 119.300 0.004 0.000 3.295 58 C HA 0.313 4.774 4.460 0.001 0.000 0.341 58 C C -1.011 174.066 174.990 0.146 0.000 1.418 58 C CA -0.749 58.338 59.018 0.115 0.000 1.240 58 C CB 1.049 28.840 27.740 0.085 0.000 1.562 58 C HN -0.030 nan 8.230 nan 0.000 0.457 59 E N 1.349 121.603 120.200 0.090 0.000 2.289 59 E HA 0.463 4.814 4.350 0.001 0.000 0.278 59 E C -0.895 175.691 176.600 -0.022 0.000 1.032 59 E CA -0.114 56.303 56.400 0.029 0.000 0.854 59 E CB 1.289 31.010 29.700 0.035 0.000 1.046 59 E HN 0.477 nan 8.360 nan 0.000 0.409 60 V N 3.638 123.503 119.914 -0.081 0.000 2.417 60 V HA 0.436 4.557 4.120 0.001 0.000 0.291 60 V C 0.036 176.106 176.094 -0.040 0.000 1.024 60 V CA -0.399 61.825 62.300 -0.128 0.000 0.861 60 V CB 1.662 33.340 31.823 -0.242 0.000 0.985 60 V HN 0.740 nan 8.190 nan 0.000 0.436 61 T N 2.857 117.406 114.554 -0.009 0.000 2.762 61 T HA 0.639 4.989 4.350 0.001 0.000 0.301 61 T C -1.254 173.491 174.700 0.076 0.000 1.299 61 T CA -0.787 61.321 62.100 0.013 0.000 1.005 61 T CB 2.005 70.855 68.868 -0.031 0.000 1.377 61 T HN 1.029 nan 8.240 nan 0.000 0.504 62 H N -1.451 117.628 119.070 0.017 0.000 2.851 62 H HA 0.880 5.437 4.556 0.002 0.000 0.372 62 H C -1.262 174.092 175.328 0.044 0.000 1.158 62 H CA -1.178 54.888 56.048 0.030 0.000 1.159 62 H CB 1.556 31.326 29.762 0.013 0.000 1.757 62 H HN 0.954 nan 8.280 nan 0.000 0.546 63 A N 1.493 124.408 122.820 0.157 0.000 2.491 63 A HA 0.575 4.896 4.320 0.001 0.000 0.293 63 A C 0.316 178.023 177.584 0.206 0.000 1.047 63 A CA -0.089 52.008 52.037 0.099 0.000 0.735 63 A CB -0.019 18.990 19.000 0.015 0.000 1.281 63 A HN 1.779 nan 8.150 nan 0.000 0.398 64 D N 0.304 120.814 120.400 0.184 0.000 3.012 64 D HA 0.281 4.922 4.640 0.001 0.000 0.222 64 D C 2.047 178.513 176.300 0.276 0.000 1.167 64 D CA 2.412 56.541 54.000 0.215 0.000 0.854 64 D CB -1.789 39.132 40.800 0.202 0.000 1.107 64 D HN 2.874 nan 8.370 nan 0.000 0.421 65 G N -2.756 106.158 108.800 0.190 0.000 2.157 65 G HA2 0.138 4.099 3.960 0.001 0.000 0.239 65 G HA3 0.138 4.099 3.960 0.001 0.000 0.239 65 G C 0.146 174.930 174.900 -0.193 0.000 0.982 65 G CA 0.368 45.454 45.100 -0.022 0.000 0.650 65 G HN 1.373 nan 8.290 nan 0.000 0.527 66 F N -0.762 119.174 119.950 -0.023 0.000 2.523 66 F HA 0.780 5.308 4.527 0.002 0.000 0.329 66 F C 0.362 176.153 175.800 -0.014 0.000 1.061 66 F CA -1.446 56.525 58.000 -0.049 0.000 0.967 66 F CB 1.561 40.546 39.000 -0.024 0.000 1.218 66 F HN 0.070 nan 8.300 nan 0.000 0.480 67 L N 3.151 124.455 121.223 0.134 0.000 2.292 67 L HA 0.521 4.862 4.340 0.001 0.000 0.284 67 L C -1.259 175.691 176.870 0.134 0.000 1.065 67 L CA -0.096 54.789 54.840 0.076 0.000 0.806 67 L CB 0.455 42.495 42.059 -0.031 0.000 1.175 67 L HN 0.441 nan 8.230 nan 0.000 0.431 68 L N 6.786 128.071 121.223 0.103 0.000 2.294 68 L HA 0.445 4.786 4.340 0.001 0.000 0.283 68 L C -0.769 176.145 176.870 0.074 0.000 1.015 68 L CA -0.470 54.424 54.840 0.090 0.000 0.831 68 L CB 1.401 43.497 42.059 0.061 0.000 1.217 68 L HN 0.487 nan 8.230 nan 0.000 0.420 69 I N 3.739 124.385 120.570 0.127 0.000 2.412 69 I HA 0.403 4.573 4.170 0.001 0.000 0.279 69 I C 1.030 177.264 176.117 0.195 0.000 1.063 69 I CA 0.129 61.526 61.300 0.162 0.000 1.193 69 I CB 0.063 38.244 38.000 0.301 0.000 1.370 69 I HN 0.892 nan 8.210 nan 0.000 0.479 70 G N 6.615 115.504 108.800 0.149 0.000 2.609 70 G HA2 -0.240 3.721 3.960 0.001 0.000 0.288 70 G HA3 -0.240 3.721 3.960 0.001 0.000 0.288 70 G C 0.531 175.486 174.900 0.093 0.000 1.211 70 G CA -0.091 45.093 45.100 0.141 0.000 0.963 70 G HN 0.471 nan 8.290 nan 0.000 0.541 71 E N 1.699 121.952 120.200 0.087 0.000 2.789 71 E HA 0.262 4.613 4.350 0.001 0.000 0.208 71 E C 0.233 176.860 176.600 0.046 0.000 0.988 71 E CA 0.042 56.471 56.400 0.050 0.000 1.092 71 E CB 0.637 30.358 29.700 0.034 0.000 1.066 71 E HN 0.497 nan 8.360 nan 0.000 0.465 72 K N 0.870 121.316 120.400 0.077 0.000 2.203 72 K HA 0.441 4.762 4.320 0.001 0.000 0.251 72 K C -0.098 176.556 176.600 0.089 0.000 0.944 72 K CA -0.563 55.770 56.287 0.077 0.000 0.829 72 K CB 2.153 34.717 32.500 0.106 0.000 1.125 72 K HN -0.206 nan 8.250 nan 0.000 0.430 73 K N 1.697 122.144 120.400 0.079 0.000 2.244 73 K HA 0.425 4.746 4.320 0.001 0.000 0.260 73 K C -0.969 175.770 176.600 0.232 0.000 0.951 73 K CA -0.771 55.596 56.287 0.134 0.000 0.826 73 K CB 1.970 34.451 32.500 -0.031 0.000 1.108 73 K HN 0.191 nan 8.250 nan 0.000 0.433 74 V N 2.182 122.256 119.914 0.266 0.000 2.487 74 V HA 0.179 4.300 4.120 0.001 0.000 0.298 74 V C -0.164 175.959 176.094 0.047 0.000 1.028 74 V CA -0.858 61.555 62.300 0.188 0.000 0.860 74 V CB 1.797 33.744 31.823 0.206 0.000 0.991 74 V HN 0.776 nan 8.190 nan 0.000 0.427 75 S N 3.361 119.017 115.700 -0.074 0.000 2.562 75 S HA 0.477 4.947 4.470 0.001 0.000 0.281 75 S C -0.170 173.980 174.600 -0.750 0.000 1.333 75 S CA -0.329 57.556 58.200 -0.525 0.000 1.052 75 S CB 1.199 64.134 63.200 -0.442 0.000 0.884 75 S HN 0.508 nan 8.310 nan 0.000 0.506 76 V N 3.958 123.254 119.914 -1.030 0.000 2.531 76 V HA 0.568 4.689 4.120 0.001 0.000 0.301 76 V C -0.891 174.594 176.094 -1.014 0.000 1.034 76 V CA -0.590 61.204 62.300 -0.845 0.000 0.865 76 V CB 1.051 32.575 31.823 -0.498 0.000 0.995 76 V HN 0.793 nan 8.190 nan 0.000 0.424 77 F N 1.738 121.550 119.950 -0.230 0.000 2.618 77 F HA 0.832 5.360 4.527 0.001 0.000 0.332 77 F C 0.468 176.162 175.800 -0.176 0.000 1.061 77 F CA -0.924 56.941 58.000 -0.225 0.000 0.974 77 F CB 2.134 40.957 39.000 -0.295 0.000 1.310 77 F HN 0.463 nan 8.300 nan 0.000 0.491 78 A N 0.902 123.749 122.820 0.045 0.000 3.176 78 A HA 0.398 4.719 4.320 0.001 0.000 0.265 78 A C -0.946 176.600 177.584 -0.063 0.000 0.936 78 A CA -0.437 51.575 52.037 -0.042 0.000 1.033 78 A CB -0.207 18.747 19.000 -0.077 0.000 1.158 78 A HN 0.500 nan 8.150 nan 0.000 0.485 79 E N 0.728 120.904 120.200 -0.040 0.000 2.197 79 E HA 0.258 4.609 4.350 0.001 0.000 0.281 79 E C 0.214 176.798 176.600 -0.027 0.000 0.995 79 E CA -0.310 56.053 56.400 -0.062 0.000 0.808 79 E CB 1.583 31.219 29.700 -0.107 0.000 1.093 79 E HN 0.435 nan 8.360 nan 0.000 0.394 80 K N 0.871 121.250 120.400 -0.034 0.000 2.305 80 K HA -0.033 4.288 4.320 0.001 0.000 0.199 80 K C 0.150 176.816 176.600 0.111 0.000 1.047 80 K CA 0.354 56.661 56.287 0.033 0.000 0.976 80 K CB 0.356 32.861 32.500 0.007 0.000 0.765 80 K HN 0.276 nan 8.250 nan 0.000 0.474 81 D N 0.698 121.112 120.400 0.022 0.000 2.373 81 D HA 0.121 4.762 4.640 0.001 0.000 0.227 81 D C -2.076 174.173 176.300 -0.083 0.000 1.091 81 D CA -2.631 51.351 54.000 -0.029 0.000 0.840 81 D CB 1.747 42.524 40.800 -0.040 0.000 1.060 81 D HN -0.217 nan 8.370 nan 0.000 0.502 82 P HA -0.181 nan 4.420 nan 0.000 0.216 82 P C 1.282 178.580 177.300 -0.003 0.000 1.150 82 P CA 1.318 64.356 63.100 -0.102 0.000 0.843 82 P CB 0.111 31.451 31.700 -0.599 0.000 0.787 83 S N -1.249 114.393 115.700 -0.097 0.000 2.442 83 S HA -0.171 4.300 4.470 0.001 0.000 0.236 83 S C 1.685 176.236 174.600 -0.083 0.000 1.007 83 S CA 0.893 59.062 58.200 -0.053 0.000 0.965 83 S CB -0.995 62.163 63.200 -0.070 0.000 0.773 83 S HN 0.140 nan 8.310 nan 0.000 0.504 84 Q N 0.613 120.338 119.800 -0.124 0.000 2.403 84 Q HA 0.364 4.705 4.340 0.001 0.000 0.203 84 Q C 0.099 175.898 176.000 -0.336 0.000 0.932 84 Q CA 0.145 55.839 55.803 -0.183 0.000 0.945 84 Q CB -0.189 28.461 28.738 -0.147 0.000 1.045 84 Q HN 0.671 nan 8.270 nan 0.000 0.511 85 I N 2.549 122.858 120.570 -0.436 0.000 2.325 85 I HA 0.132 4.303 4.170 0.001 0.000 0.291 85 I C -1.915 173.601 176.117 -1.002 0.000 1.019 85 I CA -2.102 58.638 61.300 -0.934 0.000 1.302 85 I CB 1.218 38.460 38.000 -1.263 0.000 1.401 85 I HN -0.256 nan 8.210 nan 0.000 0.485 86 P HA -0.027 nan 4.420 nan 0.000 0.246 86 P C 0.256 177.313 177.300 -0.406 0.000 1.675 86 P CA 0.299 63.032 63.100 -0.612 0.000 0.908 86 P CB -0.327 31.018 31.700 -0.591 0.000 1.890 87 W N 0.546 121.747 121.300 -0.166 0.000 2.342 87 W HA -0.138 4.522 4.660 0.001 0.000 0.297 87 W C 2.527 179.028 176.519 -0.029 0.000 1.213 87 W CA 0.936 58.239 57.345 -0.070 0.000 1.251 87 W CB -1.171 28.247 29.460 -0.070 0.000 1.136 87 W HN 0.168 nan 8.180 nan 0.000 0.526 88 G N 0.906 109.812 108.800 0.175 0.000 2.446 88 G HA2 -0.280 3.681 3.960 0.001 0.000 0.217 88 G HA3 -0.280 3.681 3.960 0.001 0.000 0.217 88 G C 1.403 176.353 174.900 0.083 0.000 1.168 88 G CA 1.202 46.367 45.100 0.108 0.000 0.771 88 G HN 0.217 nan 8.290 nan 0.000 0.551 89 K N -0.447 119.982 120.400 0.049 0.000 2.113 89 K HA -0.104 4.216 4.320 0.001 0.000 0.208 89 K C 2.214 178.875 176.600 0.102 0.000 1.047 89 K CA 1.243 57.564 56.287 0.056 0.000 0.928 89 K CB -0.303 32.214 32.500 0.028 0.000 0.716 89 K HN 0.356 nan 8.250 nan 0.000 0.446 90 C N 0.691 120.078 119.300 0.145 0.000 2.626 90 C HA 0.116 4.577 4.460 0.001 0.000 0.266 90 C C 0.269 175.352 174.990 0.155 0.000 1.317 90 C CA -0.363 58.765 59.018 0.184 0.000 1.716 90 C CB -1.090 26.814 27.740 0.274 0.000 1.819 90 C HN 0.519 nan 8.230 nan 0.000 0.578 91 Q N -0.619 119.258 119.800 0.128 0.000 2.487 91 Q HA -0.160 4.181 4.340 0.001 0.000 0.279 91 Q C -0.186 175.867 176.000 0.089 0.000 1.228 91 Q CA 0.055 55.914 55.803 0.093 0.000 0.873 91 Q CB -1.547 27.234 28.738 0.071 0.000 1.260 91 Q HN 0.552 nan 8.270 nan 0.000 0.471 92 V N 1.392 121.380 119.914 0.124 0.000 2.485 92 V HA -0.072 4.049 4.120 0.001 0.000 0.287 92 V C 1.358 177.447 176.094 -0.007 0.000 1.022 92 V CA 0.801 63.140 62.300 0.064 0.000 1.067 92 V CB 0.988 32.853 31.823 0.070 0.000 0.967 92 V HN 0.296 nan 8.190 nan 0.000 0.479 93 D N 3.252 123.632 120.400 -0.032 0.000 2.183 93 D HA 0.060 4.701 4.640 0.001 0.000 0.205 93 D C 0.274 176.522 176.300 -0.087 0.000 0.962 93 D CA 1.078 55.051 54.000 -0.045 0.000 0.849 93 D CB 0.664 41.440 40.800 -0.041 0.000 0.978 93 D HN 0.399 nan 8.370 nan 0.000 0.488 94 V N 0.965 120.801 119.914 -0.131 0.000 2.808 94 V HA 0.283 4.403 4.120 0.001 0.000 0.308 94 V C -0.382 175.538 176.094 -0.290 0.000 1.099 94 V CA -0.874 61.320 62.300 -0.176 0.000 0.920 94 V CB 3.018 34.757 31.823 -0.140 0.000 1.014 94 V HN -0.295 nan 8.190 nan 0.000 0.425 95 V N 3.014 122.702 119.914 -0.378 0.000 2.370 95 V HA 0.265 4.386 4.120 0.001 0.000 0.283 95 V C 0.195 176.112 176.094 -0.296 0.000 1.023 95 V CA -0.486 61.462 62.300 -0.588 0.000 0.857 95 V CB 1.556 32.733 31.823 -1.077 0.000 0.985 95 V HN 1.080 nan 8.190 nan 0.000 0.443 96 C N 5.881 125.058 119.300 -0.204 0.000 2.345 96 C HA 0.374 4.835 4.460 0.001 0.000 0.349 96 C C 0.641 175.660 174.990 0.048 0.000 1.130 96 C CA -0.692 58.304 59.018 -0.037 0.000 1.574 96 C CB -0.942 26.811 27.740 0.021 0.000 2.108 96 C HN 0.914 nan 8.230 nan 0.000 0.516 97 E N 3.533 123.801 120.200 0.113 0.000 1.944 97 E HA 0.184 4.535 4.350 0.001 0.000 0.272 97 E C 0.589 177.330 176.600 0.236 0.000 1.195 97 E CA 0.156 56.710 56.400 0.258 0.000 0.926 97 E CB 0.175 30.060 29.700 0.308 0.000 1.051 97 E HN 0.768 nan 8.360 nan 0.000 0.404 98 S N 1.359 117.208 115.700 0.247 0.000 2.809 98 S HA 0.052 4.523 4.470 0.001 0.000 0.248 98 S C 0.954 175.668 174.600 0.190 0.000 1.071 98 S CA 0.002 58.326 58.200 0.206 0.000 1.059 98 S CB -0.078 63.243 63.200 0.201 0.000 0.923 98 S HN 0.441 nan 8.310 nan 0.000 0.516 99 T N -2.418 112.257 114.554 0.201 0.000 3.051 99 T HA 0.415 4.766 4.350 0.001 0.000 0.255 99 T C 1.743 176.452 174.700 0.014 0.000 1.085 99 T CA 0.842 63.021 62.100 0.133 0.000 1.109 99 T CB -0.506 68.454 68.868 0.152 0.000 0.921 99 T HN 1.365 nan 8.240 nan 0.000 0.488 100 G N 0.871 109.677 108.800 0.010 0.000 2.136 100 G HA2 -0.249 3.712 3.960 0.001 0.000 0.242 100 G HA3 -0.249 3.712 3.960 0.001 0.000 0.242 100 G C 0.630 175.456 174.900 -0.124 0.000 0.989 100 G CA 0.525 45.606 45.100 -0.032 0.000 0.682 100 G HN 1.596 nan 8.290 nan 0.000 0.522 101 V N -4.114 115.622 119.914 -0.297 0.000 3.276 101 V HA 0.684 4.805 4.120 0.001 0.000 0.319 101 V C 0.459 176.223 176.094 -0.550 0.000 1.476 101 V CA 0.054 62.081 62.300 -0.455 0.000 1.097 101 V CB -0.589 30.875 31.823 -0.598 0.000 0.988 101 V HN 0.441 nan 8.190 nan 0.000 0.473 102 F N 0.816 120.800 119.950 0.056 0.000 2.623 102 F HA 0.542 5.069 4.527 0.001 0.000 0.361 102 F C 0.573 176.395 175.800 0.037 0.000 1.469 102 F CA -0.515 57.505 58.000 0.033 0.000 1.126 102 F CB 1.206 40.214 39.000 0.013 0.000 1.221 102 F HN -0.009 nan 8.300 nan 0.000 0.536 103 L N 0.686 121.996 121.223 0.146 0.000 2.805 103 L HA 0.232 4.573 4.340 0.001 0.000 0.237 103 L C 0.493 177.419 176.870 0.092 0.000 1.252 103 L CA 0.326 55.231 54.840 0.108 0.000 1.064 103 L CB -0.071 42.026 42.059 0.065 0.000 1.361 103 L HN 0.223 nan 8.230 nan 0.000 0.474 104 T N -1.457 113.160 114.554 0.105 0.000 2.900 104 T HA 0.234 4.585 4.350 0.001 0.000 0.295 104 T C 0.920 175.663 174.700 0.071 0.000 1.044 104 T CA -0.578 61.569 62.100 0.077 0.000 0.995 104 T CB 2.134 71.044 68.868 0.069 0.000 1.072 104 T HN 0.118 nan 8.240 nan 0.000 0.473 105 K N 1.430 121.863 120.400 0.056 0.000 2.063 105 K HA -0.128 4.193 4.320 0.001 0.000 0.208 105 K C 2.459 179.079 176.600 0.032 0.000 1.048 105 K CA 2.082 58.398 56.287 0.048 0.000 0.928 105 K CB -0.109 32.418 32.500 0.045 0.000 0.713 105 K HN 0.792 nan 8.250 nan 0.000 0.442 106 E N 1.325 121.543 120.200 0.031 0.000 2.077 106 E HA -0.142 4.209 4.350 0.001 0.000 0.193 106 E C 1.900 178.501 176.600 0.002 0.000 0.989 106 E CA 1.276 57.687 56.400 0.017 0.000 0.800 106 E CB -0.795 28.919 29.700 0.023 0.000 0.746 106 E HN 0.262 nan 8.360 nan 0.000 0.452 107 L N -0.343 120.896 121.223 0.026 0.000 2.072 107 L HA 0.040 4.381 4.340 0.001 0.000 0.205 107 L C 3.020 179.823 176.870 -0.110 0.000 1.079 107 L CA 1.019 55.865 54.840 0.010 0.000 0.752 107 L CB -0.216 41.949 42.059 0.177 0.000 0.906 107 L HN 0.423 nan 8.230 nan 0.000 0.436 108 A N -1.125 121.672 122.820 -0.039 0.000 2.209 108 A HA -0.073 4.248 4.320 0.001 0.000 0.212 108 A C 2.395 179.919 177.584 -0.100 0.000 1.158 108 A CA 1.143 53.126 52.037 -0.089 0.000 0.742 108 A CB -0.315 18.713 19.000 0.047 0.000 0.790 108 A HN 0.333 nan 8.150 nan 0.000 0.472 109 S N 0.726 116.386 115.700 -0.067 0.000 2.383 109 S HA -0.149 4.322 4.470 0.001 0.000 0.227 109 S C 2.282 176.858 174.600 -0.041 0.000 1.026 109 S CA 1.440 59.622 58.200 -0.029 0.000 0.981 109 S CB -0.366 62.825 63.200 -0.014 0.000 0.818 109 S HN 0.915 nan 8.310 nan 0.000 0.472 110 S N 1.345 116.973 115.700 -0.120 0.000 2.428 110 S HA -0.277 4.194 4.470 0.001 0.000 0.240 110 S C 1.379 175.993 174.600 0.023 0.000 1.036 110 S CA 1.591 59.727 58.200 -0.107 0.000 1.009 110 S CB -0.887 62.175 63.200 -0.230 0.000 0.803 110 S HN 0.703 nan 8.310 nan 0.000 0.486 111 H N 1.069 120.162 119.070 0.038 0.000 2.395 111 H HA 0.178 4.735 4.556 0.002 0.000 0.299 111 H C 2.007 177.405 175.328 0.117 0.000 1.070 111 H CA 1.232 57.361 56.048 0.136 0.000 1.356 111 H CB -0.142 29.608 29.762 -0.020 0.000 1.401 111 H HN 0.314 nan 8.280 nan 0.000 0.524 112 L N 0.532 121.854 121.223 0.165 0.000 2.141 112 L HA -0.145 4.196 4.340 0.001 0.000 0.209 112 L C 1.992 178.918 176.870 0.093 0.000 1.094 112 L CA 1.151 56.051 54.840 0.100 0.000 0.763 112 L CB -0.213 41.881 42.059 0.059 0.000 0.908 112 L HN 0.215 nan 8.230 nan 0.000 0.437 113 K N 0.199 120.647 120.400 0.081 0.000 2.288 113 K HA -0.032 4.289 4.320 0.001 0.000 0.201 113 K C 1.952 178.589 176.600 0.061 0.000 1.048 113 K CA 1.008 57.325 56.287 0.050 0.000 0.956 113 K CB -0.236 32.276 32.500 0.020 0.000 0.746 113 K HN 0.345 nan 8.250 nan 0.000 0.461 114 G N -0.156 108.720 108.800 0.128 0.000 2.920 114 G HA2 0.125 4.086 3.960 0.001 0.000 0.208 114 G HA3 0.125 4.086 3.960 0.001 0.000 0.208 114 G C 0.845 175.825 174.900 0.134 0.000 1.159 114 G CA 0.449 45.614 45.100 0.108 0.000 0.784 114 G HN 0.398 nan 8.290 nan 0.000 0.535 115 G N -1.544 107.347 108.800 0.152 0.000 2.192 115 G HA2 0.168 4.129 3.960 0.001 0.000 0.193 115 G HA3 0.168 4.129 3.960 0.001 0.000 0.193 115 G C 0.462 175.450 174.900 0.147 0.000 0.999 115 G CA 0.062 45.239 45.100 0.128 0.000 0.659 115 G HN 1.207 nan 8.290 nan 0.000 0.503 116 A N 0.438 123.361 122.820 0.172 0.000 2.401 116 A HA 0.703 5.024 4.320 0.001 0.000 0.259 116 A C 1.284 178.874 177.584 0.010 0.000 1.103 116 A CA 0.974 53.033 52.037 0.036 0.000 0.789 116 A CB 0.443 19.331 19.000 -0.187 0.000 1.035 116 A HN 0.354 nan 8.150 nan 0.000 0.491 117 K N 1.214 121.606 120.400 -0.013 0.000 1.973 117 K HA -0.045 4.276 4.320 0.001 0.000 0.210 117 K C 0.313 176.908 176.600 -0.009 0.000 1.045 117 K CA 1.265 57.549 56.287 -0.004 0.000 0.937 117 K CB -0.082 32.413 32.500 -0.008 0.000 0.721 117 K HN 0.692 nan 8.250 nan 0.000 0.438 118 K N 0.138 120.514 120.400 -0.040 0.000 2.395 118 K HA 0.510 4.830 4.320 0.001 0.000 0.245 118 K C -1.272 175.289 176.600 -0.064 0.000 1.017 118 K CA -0.811 55.460 56.287 -0.028 0.000 0.852 118 K CB 2.809 35.298 32.500 -0.018 0.000 1.311 118 K HN -0.222 nan 8.250 nan 0.000 0.452 119 V N 1.823 121.724 119.914 -0.022 0.000 2.841 119 V HA 0.498 4.619 4.120 0.001 0.000 0.310 119 V C -0.963 175.137 176.094 0.010 0.000 1.090 119 V CA -0.826 61.465 62.300 -0.015 0.000 0.930 119 V CB 1.962 33.825 31.823 0.066 0.000 1.014 119 V HN 0.602 nan 8.190 nan 0.000 0.425 120 I N 4.064 124.636 120.570 0.004 0.000 2.439 120 I HA 0.441 4.612 4.170 0.001 0.000 0.285 120 I C -0.338 175.826 176.117 0.077 0.000 1.021 120 I CA -0.415 60.900 61.300 0.025 0.000 1.091 120 I CB 1.915 39.898 38.000 -0.028 0.000 1.242 120 I HN 0.471 nan 8.210 nan 0.000 0.439 121 M N 4.647 124.313 119.600 0.111 0.000 2.146 121 M HA 0.114 4.595 4.480 0.001 0.000 0.352 121 M C 1.120 177.521 176.300 0.169 0.000 1.343 121 M CA -0.131 55.255 55.300 0.144 0.000 1.115 121 M CB 1.005 33.687 32.600 0.137 0.000 1.657 121 M HN 0.664 nan 8.290 nan 0.000 0.471 122 S N 1.716 117.535 115.700 0.199 0.000 2.906 122 S HA 0.452 4.923 4.470 0.001 0.000 0.234 122 S C 0.238 175.002 174.600 0.273 0.000 0.973 122 S CA -0.018 58.370 58.200 0.313 0.000 1.036 122 S CB -0.446 62.931 63.200 0.296 0.000 0.798 122 S HN 0.762 nan 8.310 nan 0.000 0.498 123 A N 0.653 123.588 122.820 0.191 0.000 2.581 123 A HA 0.784 5.105 4.320 0.001 0.000 0.290 123 A C -3.308 174.334 177.584 0.097 0.000 1.119 123 A CA -1.804 50.289 52.037 0.094 0.000 0.670 123 A CB 0.185 19.207 19.000 0.038 0.000 1.280 123 A HN 0.262 nan 8.150 nan 0.000 0.425 124 P HA 0.277 nan 4.420 nan 0.000 0.269 124 P C -2.461 174.867 177.300 0.048 0.000 1.209 124 P CA -0.489 62.640 63.100 0.049 0.000 0.776 124 P CB 0.126 31.838 31.700 0.020 0.000 0.876 125 P HA 0.234 nan 4.420 nan 0.000 0.282 125 P C -0.261 177.058 177.300 0.032 0.000 1.259 125 P CA -0.316 62.814 63.100 0.049 0.000 0.826 125 P CB 1.517 33.249 31.700 0.055 0.000 1.064 126 K N -0.111 120.309 120.400 0.034 0.000 2.367 126 K HA 0.178 4.499 4.320 0.001 0.000 0.194 126 K C 0.977 177.591 176.600 0.023 0.000 1.027 126 K CA 0.429 56.730 56.287 0.023 0.000 1.075 126 K CB 0.223 32.736 32.500 0.023 0.000 0.845 126 K HN 0.628 nan 8.250 nan 0.000 0.529 127 D N 1.597 122.015 120.400 0.030 0.000 2.588 127 D HA 0.037 4.678 4.640 0.001 0.000 0.268 127 D C -0.147 176.168 176.300 0.024 0.000 1.176 127 D CA -0.487 53.530 54.000 0.028 0.000 1.080 127 D CB 0.458 41.280 40.800 0.036 0.000 1.186 127 D HN 0.154 nan 8.370 nan 0.000 0.619 128 D N -0.534 119.879 120.400 0.022 0.000 2.538 128 D HA 0.104 4.745 4.640 0.001 0.000 0.234 128 D C -0.039 176.276 176.300 0.024 0.000 1.191 128 D CA -0.029 53.980 54.000 0.016 0.000 0.828 128 D CB -0.972 39.835 40.800 0.011 0.000 0.981 128 D HN 0.212 nan 8.370 nan 0.000 0.490 129 T N 2.266 116.843 114.554 0.038 0.000 2.928 129 T HA 0.167 4.517 4.350 0.001 0.000 0.305 129 T C -2.302 172.429 174.700 0.052 0.000 1.035 129 T CA -0.662 61.473 62.100 0.059 0.000 1.145 129 T CB 0.807 69.719 68.868 0.074 0.000 0.963 129 T HN 0.120 nan 8.240 nan 0.000 0.545 130 P HA 0.217 nan 4.420 nan 0.000 0.267 130 P C -0.584 176.715 177.300 -0.000 0.000 1.205 130 P CA 0.020 63.141 63.100 0.035 0.000 0.765 130 P CB 0.263 32.100 31.700 0.229 0.000 0.828 131 I N 4.001 124.448 120.570 -0.204 0.000 2.404 131 I HA 0.365 4.536 4.170 0.001 0.000 0.293 131 I C -0.402 175.497 176.117 -0.364 0.000 0.992 131 I CA -0.668 60.550 61.300 -0.136 0.000 1.149 131 I CB 0.988 38.942 38.000 -0.077 0.000 1.315 131 I HN 0.303 nan 8.210 nan 0.000 0.446 132 Y N 4.410 124.735 120.300 0.042 0.000 2.462 132 Y HA 0.623 5.174 4.550 0.002 0.000 0.346 132 Y C -0.404 175.491 175.900 -0.008 0.000 0.976 132 Y CA -0.973 57.146 58.100 0.031 0.000 1.044 132 Y CB 2.259 40.742 38.460 0.037 0.000 1.230 132 Y HN 0.109 nan 8.280 nan 0.000 0.455 133 V N 4.537 124.532 119.914 0.135 0.000 2.443 133 V HA 0.254 4.375 4.120 0.001 0.000 0.293 133 V C -0.249 175.852 176.094 0.010 0.000 1.021 133 V CA -1.102 61.222 62.300 0.040 0.000 0.848 133 V CB 1.334 33.170 31.823 0.022 0.000 0.998 133 V HN 0.720 nan 8.190 nan 0.000 0.424 134 M N 3.167 122.697 119.600 -0.116 0.000 2.248 134 M HA 0.157 4.638 4.480 0.001 0.000 0.343 134 M C 1.513 177.727 176.300 -0.143 0.000 1.243 134 M CA 1.582 56.707 55.300 -0.293 0.000 1.025 134 M CB -0.586 31.789 32.600 -0.376 0.000 1.759 134 M HN 1.122 nan 8.290 nan 0.000 0.452 135 G N 2.941 111.700 108.800 -0.068 0.000 2.184 135 G HA2 -0.222 3.739 3.960 0.001 0.000 0.264 135 G HA3 -0.222 3.739 3.960 0.001 0.000 0.264 135 G C 0.632 175.600 174.900 0.114 0.000 0.975 135 G CA 0.282 45.429 45.100 0.078 0.000 0.642 135 G HN 0.583 nan 8.290 nan 0.000 0.536 136 I N 0.231 120.878 120.570 0.127 0.000 3.570 136 I HA 0.187 4.358 4.170 0.001 0.000 0.270 136 I C 1.647 177.821 176.117 0.094 0.000 1.162 136 I CA 1.841 63.191 61.300 0.083 0.000 1.413 136 I CB -0.516 37.511 38.000 0.045 0.000 1.437 136 I HN 0.428 nan 8.210 nan 0.000 0.457 137 N N -0.068 118.713 118.700 0.136 0.000 2.081 137 N HA -0.093 4.648 4.740 0.001 0.000 0.230 137 N C 1.357 177.012 175.510 0.241 0.000 1.351 137 N CA -0.047 53.087 53.050 0.139 0.000 0.840 137 N CB -0.858 37.683 38.487 0.090 0.000 1.189 137 N HN 0.357 nan 8.380 nan 0.000 0.503 138 H N -0.109 119.007 119.070 0.076 0.000 2.489 138 H HA -0.046 4.511 4.556 0.001 0.000 0.295 138 H C 0.107 175.381 175.328 -0.089 0.000 1.082 138 H CA 1.069 57.084 56.048 -0.054 0.000 1.295 138 H CB -0.542 28.967 29.762 -0.421 0.000 1.380 138 H HN 0.254 nan 8.280 nan 0.000 0.548 139 H N 0.911 119.689 119.070 -0.486 0.000 2.547 139 H HA 0.111 4.668 4.556 0.001 0.000 0.266 139 H C 0.819 176.157 175.328 0.018 0.000 0.988 139 H CA 0.412 56.300 56.048 -0.267 0.000 1.147 139 H CB 0.346 29.906 29.762 -0.337 0.000 1.365 139 H HN 0.629 nan 8.280 nan 0.000 0.589 140 Q N -0.221 119.713 119.800 0.223 0.000 2.188 140 Q HA 0.036 4.377 4.340 0.001 0.000 0.212 140 Q C -0.387 175.816 176.000 0.339 0.000 0.846 140 Q CA -0.389 55.556 55.803 0.237 0.000 0.989 140 Q CB 0.566 29.427 28.738 0.205 0.000 1.114 140 Q HN 0.268 nan 8.270 nan 0.000 0.488 141 Y N 1.589 121.995 120.300 0.177 0.000 2.346 141 Y HA 0.103 4.654 4.550 0.001 0.000 0.330 141 Y C -0.330 175.581 175.900 0.019 0.000 1.178 141 Y CA -0.442 57.648 58.100 -0.016 0.000 1.331 141 Y CB 0.714 38.982 38.460 -0.319 0.000 1.253 141 Y HN -0.089 nan 8.280 nan 0.000 0.529 142 D N 4.023 123.919 120.400 -0.841 0.000 2.349 142 D HA 0.079 4.720 4.640 0.001 0.000 0.232 142 D C 0.843 176.457 176.300 -1.143 0.000 1.071 142 D CA -0.072 53.514 54.000 -0.690 0.000 0.832 142 D CB 1.942 42.558 40.800 -0.307 0.000 1.086 142 D HN 0.855 nan 8.370 nan 0.000 0.504 143 T N 3.008 117.137 114.554 -0.709 0.000 2.822 143 T HA -0.228 4.123 4.350 0.001 0.000 0.270 143 T C 1.642 176.221 174.700 -0.202 0.000 1.064 143 T CA 1.916 63.798 62.100 -0.365 0.000 1.131 143 T CB -0.012 68.790 68.868 -0.111 0.000 0.858 143 T HN 0.581 nan 8.240 nan 0.000 0.483 144 K N 0.374 120.655 120.400 -0.198 0.000 2.442 144 K HA 0.016 4.337 4.320 0.001 0.000 0.198 144 K C 0.819 177.384 176.600 -0.059 0.000 1.042 144 K CA 0.483 56.714 56.287 -0.093 0.000 0.958 144 K CB -0.083 32.372 32.500 -0.075 0.000 0.766 144 K HN 0.407 nan 8.250 nan 0.000 0.474 145 Q N 1.336 121.074 119.800 -0.103 0.000 2.296 145 Q HA 0.161 4.502 4.340 0.001 0.000 0.263 145 Q C 0.486 176.566 176.000 0.134 0.000 1.026 145 Q CA -0.220 55.601 55.803 0.030 0.000 0.912 145 Q CB 1.043 29.828 28.738 0.078 0.000 1.198 145 Q HN 0.300 nan 8.270 nan 0.000 0.407 146 L N 2.632 123.915 121.223 0.101 0.000 2.513 146 L HA 0.258 4.598 4.340 0.001 0.000 0.222 146 L C 0.364 177.290 176.870 0.094 0.000 1.096 146 L CA 0.379 55.274 54.840 0.093 0.000 0.857 146 L CB 0.324 42.417 42.059 0.056 0.000 1.026 146 L HN 0.552 nan 8.230 nan 0.000 0.469 147 I N 1.115 121.753 120.570 0.113 0.000 2.466 147 I HA 0.386 4.557 4.170 0.001 0.000 0.289 147 I C -0.563 175.646 176.117 0.154 0.000 1.026 147 I CA -0.714 60.651 61.300 0.109 0.000 1.078 147 I CB 2.117 40.170 38.000 0.088 0.000 1.249 147 I HN -0.241 nan 8.210 nan 0.000 0.429 148 V N 1.918 121.922 119.914 0.150 0.000 3.167 148 V HA 0.761 4.882 4.120 0.001 0.000 0.310 148 V C -0.713 175.478 176.094 0.163 0.000 1.207 148 V CA -0.670 61.757 62.300 0.212 0.000 1.059 148 V CB 1.992 33.971 31.823 0.259 0.000 1.079 148 V HN 0.667 nan 8.190 nan 0.000 0.446 149 S N -0.056 115.758 115.700 0.190 0.000 2.521 149 S HA 0.425 4.896 4.470 0.001 0.000 0.295 149 S C 0.216 174.908 174.600 0.153 0.000 1.098 149 S CA -0.352 57.936 58.200 0.147 0.000 0.999 149 S CB 1.441 64.712 63.200 0.119 0.000 1.034 149 S HN 1.010 nan 8.310 nan 0.000 0.483 150 N N 2.782 121.558 118.700 0.127 0.000 2.398 150 N HA 0.273 5.013 4.740 0.001 0.000 0.188 150 N C 0.666 176.269 175.510 0.156 0.000 1.122 150 N CA 0.617 53.708 53.050 0.068 0.000 0.866 150 N CB -0.104 38.325 38.487 -0.097 0.000 0.970 150 N HN 0.919 nan 8.380 nan 0.000 0.462 151 A N 0.220 123.158 122.820 0.197 0.000 5.893 151 A HA -0.198 4.123 4.320 0.001 0.000 0.235 151 A C -0.055 177.682 177.584 0.255 0.000 2.342 151 A CA 0.348 52.495 52.037 0.183 0.000 0.703 151 A CB -1.898 17.182 19.000 0.132 0.000 0.914 151 A HN 0.544 nan 8.150 nan 0.000 0.339 152 S N -1.173 114.625 115.700 0.164 0.000 2.621 152 S HA 0.539 5.009 4.470 0.001 0.000 0.302 152 S C 1.398 176.040 174.600 0.071 0.000 1.093 152 S CA 0.252 58.469 58.200 0.027 0.000 1.017 152 S CB 1.027 64.223 63.200 -0.007 0.000 1.077 152 S HN 2.449 nan 8.310 nan 0.000 0.517 153 C N 0.527 119.768 119.300 -0.097 0.000 2.413 153 C HA -0.061 4.400 4.460 0.001 0.000 0.276 153 C C 2.455 177.513 174.990 0.112 0.000 1.248 153 C CA 1.419 60.528 59.018 0.151 0.000 1.742 153 C CB -2.310 25.572 27.740 0.237 0.000 2.017 153 C HN 0.909 nan 8.230 nan 0.000 0.481 154 T N 1.222 115.832 114.554 0.094 0.000 2.777 154 T HA -0.106 4.244 4.350 0.001 0.000 0.266 154 T C 1.863 176.457 174.700 -0.178 0.000 1.040 154 T CA 2.267 64.293 62.100 -0.124 0.000 1.141 154 T CB -0.679 68.234 68.868 0.075 0.000 0.868 154 T HN 0.714 nan 8.240 nan 0.000 0.444 155 T N 2.534 117.057 114.554 -0.053 0.000 2.746 155 T HA -0.095 4.256 4.350 0.001 0.000 0.267 155 T C 1.983 176.653 174.700 -0.049 0.000 1.039 155 T CA 0.835 62.913 62.100 -0.038 0.000 1.142 155 T CB -0.343 68.530 68.868 0.009 0.000 0.866 155 T HN 0.364 nan 8.240 nan 0.000 0.444 156 N N 0.443 119.135 118.700 -0.014 0.000 2.289 156 N HA -0.098 4.642 4.740 0.001 0.000 0.184 156 N C 2.151 177.605 175.510 -0.095 0.000 1.016 156 N CA 0.948 53.991 53.050 -0.010 0.000 0.872 156 N CB -0.313 38.227 38.487 0.089 0.000 0.973 156 N HN 0.431 nan 8.380 nan 0.000 0.433 157 C N 0.250 119.397 119.300 -0.254 0.000 2.518 157 C HA 0.087 4.548 4.460 0.001 0.000 0.279 157 C C 2.650 177.519 174.990 -0.201 0.000 1.279 157 C CA 0.087 58.900 59.018 -0.342 0.000 1.703 157 C CB -1.082 26.090 27.740 -0.946 0.000 2.072 157 C HN 0.345 nan 8.230 nan 0.000 0.487 158 L N 2.226 123.332 121.223 -0.195 0.000 2.093 158 L HA 0.181 4.522 4.340 0.001 0.000 0.208 158 L C 2.638 179.471 176.870 -0.061 0.000 1.085 158 L CA 2.360 57.137 54.840 -0.105 0.000 0.755 158 L CB -1.076 40.930 42.059 -0.089 0.000 0.904 158 L HN 0.407 nan 8.230 nan 0.000 0.435 159 A N 0.414 123.200 122.820 -0.056 0.000 1.859 159 A HA -0.170 4.151 4.320 0.001 0.000 0.217 159 A C 0.160 177.729 177.584 -0.025 0.000 1.198 159 A CA 2.277 54.295 52.037 -0.032 0.000 0.629 159 A CB -2.165 16.822 19.000 -0.023 0.000 0.830 159 A HN 0.446 nan 8.150 nan 0.000 0.446 160 P HA -0.136 nan 4.420 nan 0.000 0.215 160 P C 1.685 178.971 177.300 -0.023 0.000 1.153 160 P CA 0.974 64.065 63.100 -0.015 0.000 0.853 160 P CB -0.099 31.596 31.700 -0.007 0.000 0.788 161 L N -0.161 121.047 121.223 -0.026 0.000 2.012 161 L HA -0.147 4.194 4.340 0.001 0.000 0.210 161 L C 2.239 179.081 176.870 -0.048 0.000 1.073 161 L CA 2.222 57.038 54.840 -0.039 0.000 0.748 161 L CB -1.585 40.465 42.059 -0.015 0.000 0.891 161 L HN -0.110 nan 8.230 nan 0.000 0.431 162 A N -0.619 122.181 122.820 -0.033 0.000 1.877 162 A HA -0.264 4.056 4.320 0.001 0.000 0.216 162 A C 2.461 180.034 177.584 -0.019 0.000 1.186 162 A CA 2.004 54.026 52.037 -0.024 0.000 0.620 162 A CB -0.684 18.306 19.000 -0.017 0.000 0.822 162 A HN 0.518 nan 8.150 nan 0.000 0.443 163 K N -0.173 120.216 120.400 -0.019 0.000 2.009 163 K HA -0.140 4.180 4.320 0.001 0.000 0.210 163 K C 1.881 178.468 176.600 -0.022 0.000 1.049 163 K CA 1.961 58.239 56.287 -0.016 0.000 0.929 163 K CB -0.404 32.089 32.500 -0.011 0.000 0.714 163 K HN 0.227 nan 8.250 nan 0.000 0.440 164 V N 2.062 121.956 119.914 -0.032 0.000 2.287 164 V HA -0.287 3.834 4.120 0.001 0.000 0.248 164 V C 2.452 178.538 176.094 -0.013 0.000 1.053 164 V CA 1.539 63.815 62.300 -0.041 0.000 1.027 164 V CB -0.415 31.370 31.823 -0.063 0.000 0.646 164 V HN 0.356 nan 8.190 nan 0.000 0.447 165 I N 0.604 121.171 120.570 -0.005 0.000 2.252 165 I HA -0.188 3.983 4.170 0.001 0.000 0.245 165 I C 2.345 178.528 176.117 0.111 0.000 1.102 165 I CA 1.915 63.258 61.300 0.071 0.000 1.385 165 I CB -1.599 36.373 38.000 -0.046 0.000 1.064 165 I HN 0.430 nan 8.210 nan 0.000 0.414 166 N N 1.337 120.059 118.700 0.037 0.000 2.106 166 N HA -0.189 4.552 4.740 0.001 0.000 0.188 166 N C 1.434 176.944 175.510 -0.000 0.000 1.029 166 N CA 1.503 54.571 53.050 0.029 0.000 0.848 166 N CB -0.062 38.432 38.487 0.012 0.000 1.007 166 N HN 0.139 nan 8.380 nan 0.000 0.423 167 D N -0.380 120.004 120.400 -0.026 0.000 2.158 167 D HA -0.178 4.463 4.640 0.001 0.000 0.197 167 D C 1.883 178.111 176.300 -0.120 0.000 0.995 167 D CA 0.977 54.941 54.000 -0.061 0.000 0.846 167 D CB -0.060 40.703 40.800 -0.062 0.000 0.941 167 D HN 0.370 nan 8.370 nan 0.000 0.456 168 R N -1.340 119.045 120.500 -0.191 0.000 2.142 168 R HA 0.067 4.408 4.340 0.001 0.000 0.204 168 R C 1.631 177.612 176.300 -0.531 0.000 1.059 168 R CA 0.300 56.138 56.100 -0.436 0.000 1.055 168 R CB 0.091 29.952 30.300 -0.732 0.000 0.976 168 R HN 0.123 nan 8.270 nan 0.000 0.483 169 F N 0.126 120.032 119.950 -0.074 0.000 2.678 169 F HA 0.398 4.926 4.527 0.001 0.000 0.291 169 F C 0.813 176.595 175.800 -0.031 0.000 1.123 169 F CA 0.434 58.398 58.000 -0.059 0.000 1.395 169 F CB 0.639 39.577 39.000 -0.105 0.000 1.121 169 F HN 0.180 nan 8.300 nan 0.000 0.592 170 G N 2.377 111.250 108.800 0.123 0.000 3.396 170 G HA2 -0.266 3.695 3.960 0.001 0.000 0.682 170 G HA3 -0.266 3.695 3.960 0.001 0.000 0.682 170 G C -0.750 174.206 174.900 0.092 0.000 0.924 170 G CA -0.609 44.537 45.100 0.078 0.000 0.770 170 G HN 0.370 nan 8.290 nan 0.000 0.484 171 I N 4.066 124.676 120.570 0.067 0.000 2.304 171 I HA 0.369 4.540 4.170 0.001 0.000 0.291 171 I C 1.363 177.519 176.117 0.065 0.000 1.018 171 I CA -1.038 60.303 61.300 0.069 0.000 1.260 171 I CB 1.085 39.115 38.000 0.050 0.000 1.390 171 I HN 0.342 nan 8.210 nan 0.000 0.475 172 V N 6.933 126.895 119.914 0.080 0.000 2.323 172 V HA -0.067 4.054 4.120 0.001 0.000 0.244 172 V C 0.502 176.633 176.094 0.063 0.000 1.041 172 V CA 1.396 63.736 62.300 0.067 0.000 1.025 172 V CB -0.782 31.085 31.823 0.074 0.000 0.656 172 V HN 0.906 nan 8.190 nan 0.000 0.451 173 E N -1.476 118.773 120.200 0.083 0.000 2.388 173 E HA 0.613 4.964 4.350 0.001 0.000 0.280 173 E C -0.623 176.039 176.600 0.104 0.000 1.019 173 E CA -0.516 55.931 56.400 0.079 0.000 0.806 173 E CB 1.828 31.572 29.700 0.073 0.000 1.246 173 E HN 0.171 nan 8.360 nan 0.000 0.443 174 G N 1.211 110.060 108.800 0.082 0.000 2.718 174 G HA2 0.587 4.548 3.960 0.001 0.000 0.295 174 G HA3 0.587 4.548 3.960 0.001 0.000 0.295 174 G C -1.531 173.406 174.900 0.062 0.000 1.421 174 G CA -0.828 44.322 45.100 0.083 0.000 0.902 174 G HN 0.361 nan 8.290 nan 0.000 0.501 175 L N 1.774 123.033 121.223 0.060 0.000 2.381 175 L HA 0.708 5.049 4.340 0.001 0.000 0.268 175 L C -0.194 176.694 176.870 0.030 0.000 0.997 175 L CA -0.865 54.003 54.840 0.045 0.000 0.818 175 L CB 2.452 44.547 42.059 0.061 0.000 1.310 175 L HN 0.481 nan 8.230 nan 0.000 0.416 176 M N 1.880 121.494 119.600 0.022 0.000 2.530 176 M HA 0.552 5.033 4.480 0.001 0.000 0.307 176 M C -1.587 174.731 176.300 0.030 0.000 1.161 176 M CA -0.110 55.202 55.300 0.020 0.000 0.903 176 M CB 2.468 35.073 32.600 0.008 0.000 1.711 176 M HN 0.524 nan 8.290 nan 0.000 0.451 177 T N 2.161 116.744 114.554 0.049 0.000 2.879 177 T HA 0.398 4.748 4.350 0.001 0.000 0.290 177 T C -0.991 173.769 174.700 0.100 0.000 0.993 177 T CA -0.336 61.820 62.100 0.094 0.000 0.975 177 T CB 1.558 70.532 68.868 0.176 0.000 0.981 177 T HN 0.709 nan 8.240 nan 0.000 0.439 178 T N 2.797 117.425 114.554 0.124 0.000 2.792 178 T HA 0.541 4.892 4.350 0.001 0.000 0.280 178 T C -0.494 174.327 174.700 0.201 0.000 0.990 178 T CA -0.483 61.711 62.100 0.157 0.000 0.960 178 T CB 0.525 69.530 68.868 0.229 0.000 0.939 178 T HN 0.315 nan 8.240 nan 0.000 0.439 179 V N 7.400 127.397 119.914 0.139 0.000 2.368 179 V HA 0.318 4.439 4.120 0.001 0.000 0.266 179 V C 0.369 176.530 176.094 0.111 0.000 1.045 179 V CA -0.642 61.748 62.300 0.149 0.000 0.899 179 V CB 0.326 32.179 31.823 0.051 0.000 1.006 179 V HN 0.813 nan 8.190 nan 0.000 0.470 180 H N 3.412 122.523 119.070 0.068 0.000 2.472 180 H HA 0.667 5.224 4.556 0.002 0.000 0.338 180 H C 0.130 175.471 175.328 0.020 0.000 1.133 180 H CA -0.202 55.859 56.048 0.021 0.000 1.216 180 H CB 2.096 31.881 29.762 0.039 0.000 1.497 180 H HN 0.721 nan 8.280 nan 0.000 0.500 181 A N 3.263 126.059 122.820 -0.041 0.000 2.346 181 A HA 0.223 4.544 4.320 0.001 0.000 0.252 181 A C 0.390 178.086 177.584 0.188 0.000 1.089 181 A CA -0.305 51.760 52.037 0.047 0.000 0.797 181 A CB 0.096 19.066 19.000 -0.049 0.000 1.047 181 A HN 0.775 nan 8.150 nan 0.000 0.494 182 S N -0.252 115.514 115.700 0.111 0.000 2.559 182 S HA 0.339 4.810 4.470 0.001 0.000 0.282 182 S C 0.375 175.039 174.600 0.106 0.000 1.336 182 S CA 0.305 58.564 58.200 0.097 0.000 1.037 182 S CB 0.343 63.578 63.200 0.059 0.000 0.853 182 S HN 0.797 nan 8.310 nan 0.000 0.523 183 T N 0.712 115.310 114.554 0.072 0.000 2.896 183 T HA 0.528 4.879 4.350 0.001 0.000 0.297 183 T C 1.135 175.852 174.700 0.028 0.000 1.108 183 T CA -0.083 62.050 62.100 0.054 0.000 1.004 183 T CB 1.512 70.396 68.868 0.025 0.000 1.159 183 T HN 0.582 nan 8.240 nan 0.000 0.499 184 A N 2.068 124.903 122.820 0.024 0.000 2.032 184 A HA -0.164 4.157 4.320 0.001 0.000 0.221 184 A C 1.681 179.263 177.584 -0.002 0.000 1.165 184 A CA 2.445 54.489 52.037 0.012 0.000 0.645 184 A CB -0.891 18.116 19.000 0.011 0.000 0.807 184 A HN 0.909 nan 8.150 nan 0.000 0.453 185 N N -0.452 118.243 118.700 -0.008 0.000 2.521 185 N HA -0.004 4.737 4.740 0.001 0.000 0.188 185 N C 0.561 176.068 175.510 -0.006 0.000 1.146 185 N CA 0.329 53.370 53.050 -0.015 0.000 0.893 185 N CB -0.216 38.257 38.487 -0.023 0.000 0.975 185 N HN 0.677 nan 8.380 nan 0.000 0.451 186 Q N -0.104 119.697 119.800 0.002 0.000 2.199 186 Q HA 0.487 4.828 4.340 0.001 0.000 0.232 186 Q C -0.538 175.467 176.000 0.008 0.000 0.969 186 Q CA -0.756 55.053 55.803 0.010 0.000 0.925 186 Q CB 1.613 30.363 28.738 0.019 0.000 1.198 186 Q HN 0.181 nan 8.270 nan 0.000 0.494 187 L N 0.271 121.500 121.223 0.010 0.000 2.342 187 L HA 0.311 4.652 4.340 0.001 0.000 0.271 187 L C 0.909 177.785 176.870 0.009 0.000 1.008 187 L CA -0.579 54.264 54.840 0.006 0.000 0.818 187 L CB 1.605 43.665 42.059 0.001 0.000 1.296 187 L HN 0.494 nan 8.230 nan 0.000 0.427 188 V N 1.771 121.689 119.914 0.006 0.000 2.453 188 V HA -0.080 4.041 4.120 0.001 0.000 0.247 188 V C 0.558 176.656 176.094 0.006 0.000 1.048 188 V CA 1.114 63.419 62.300 0.008 0.000 1.049 188 V CB 0.206 32.033 31.823 0.007 0.000 0.672 188 V HN 0.630 nan 8.190 nan 0.000 0.457 189 V N -3.359 116.556 119.914 0.002 0.000 3.102 189 V HA 0.578 4.699 4.120 0.001 0.000 0.312 189 V C -0.966 175.125 176.094 -0.005 0.000 1.135 189 V CA -1.254 61.045 62.300 -0.001 0.000 1.022 189 V CB 1.836 33.656 31.823 -0.005 0.000 1.056 189 V HN 0.099 nan 8.190 nan 0.000 0.436 190 D N 2.112 122.508 120.400 -0.007 0.000 2.472 190 D HA 0.494 5.135 4.640 0.001 0.000 0.248 190 D C 0.365 176.650 176.300 -0.026 0.000 1.174 190 D CA 1.636 55.628 54.000 -0.013 0.000 0.883 190 D CB 0.988 41.779 40.800 -0.015 0.000 1.149 190 D HN 1.165 nan 8.370 nan 0.000 0.488 191 G N 2.151 110.932 108.800 -0.031 0.000 2.663 191 G HA2 0.548 4.509 3.960 0.001 0.000 0.299 191 G HA3 0.548 4.509 3.960 0.001 0.000 0.299 191 G C -3.007 171.856 174.900 -0.063 0.000 1.372 191 G CA -0.940 44.132 45.100 -0.046 0.000 0.781 191 G HN 0.222 nan 8.290 nan 0.000 0.491 192 P HA 0.299 nan 4.420 nan 0.000 0.293 192 P C 0.203 177.483 177.300 -0.034 0.000 1.313 192 P CA -0.134 62.911 63.100 -0.091 0.000 0.787 192 P CB 1.422 33.059 31.700 -0.104 0.000 0.910 193 S N 3.211 118.913 115.700 0.004 0.000 2.593 193 S HA 0.207 4.678 4.470 0.001 0.000 0.269 193 S C 0.332 174.955 174.600 0.039 0.000 1.334 193 S CA -0.744 57.478 58.200 0.038 0.000 1.015 193 S CB 0.579 63.831 63.200 0.088 0.000 0.912 193 S HN 0.300 nan 8.310 nan 0.000 0.541 194 K N 0.748 121.163 120.400 0.024 0.000 2.489 194 K HA 0.303 4.624 4.320 0.001 0.000 0.278 194 K C 1.358 177.982 176.600 0.040 0.000 1.000 194 K CA 0.850 57.147 56.287 0.018 0.000 1.012 194 K CB -0.158 32.341 32.500 -0.003 0.000 0.903 194 K HN 1.060 nan 8.250 nan 0.000 0.485 195 G N 2.218 111.040 108.800 0.038 0.000 2.166 195 G HA2 -0.319 3.641 3.960 0.001 0.000 0.260 195 G HA3 -0.319 3.641 3.960 0.001 0.000 0.260 195 G C 0.741 175.700 174.900 0.098 0.000 0.986 195 G CA 0.700 45.831 45.100 0.052 0.000 0.683 195 G HN 1.172 nan 8.290 nan 0.000 0.527 196 G N -1.177 107.704 108.800 0.135 0.000 2.225 196 G HA2 -0.277 3.684 3.960 0.001 0.000 0.267 196 G HA3 -0.277 3.684 3.960 0.001 0.000 0.267 196 G C 0.170 175.289 174.900 0.366 0.000 1.024 196 G CA 1.309 46.581 45.100 0.287 0.000 0.784 196 G HN 1.067 nan 8.290 nan 0.000 0.507 197 K N 0.103 120.625 120.400 0.204 0.000 2.244 197 K HA 0.495 4.816 4.320 0.001 0.000 0.260 197 K C 0.088 176.742 176.600 0.089 0.000 0.951 197 K CA -0.394 55.944 56.287 0.085 0.000 0.826 197 K CB 1.454 33.972 32.500 0.029 0.000 1.108 197 K HN 0.171 nan 8.250 nan 0.000 0.433 198 D N 2.492 122.883 120.400 -0.014 0.000 2.990 198 D HA -0.148 4.493 4.640 0.001 0.000 0.245 198 D C 0.010 176.408 176.300 0.163 0.000 1.120 198 D CA 0.229 54.232 54.000 0.005 0.000 0.838 198 D CB -0.453 40.347 40.800 -0.001 0.000 1.000 198 D HN 0.597 nan 8.370 nan 0.000 0.420 199 W N 1.315 122.605 121.300 -0.017 0.000 2.325 199 W HA -0.113 4.548 4.660 0.001 0.000 0.299 199 W C 2.438 178.951 176.519 -0.010 0.000 1.215 199 W CA 1.284 58.622 57.345 -0.012 0.000 1.244 199 W CB -0.972 28.483 29.460 -0.008 0.000 1.140 199 W HN 0.398 nan 8.180 nan 0.000 0.523 200 R N 0.133 120.765 120.500 0.219 0.000 2.117 200 R HA -0.136 4.205 4.340 0.001 0.000 0.243 200 R C 2.306 178.658 176.300 0.087 0.000 1.143 200 R CA 1.907 58.082 56.100 0.125 0.000 0.968 200 R CB -0.915 29.430 30.300 0.074 0.000 0.863 200 R HN 0.073 nan 8.270 nan 0.000 0.444 201 A N 0.154 123.019 122.820 0.074 0.000 2.216 201 A HA -0.013 4.308 4.320 0.001 0.000 0.214 201 A C 1.945 179.557 177.584 0.046 0.000 1.160 201 A CA 1.357 53.422 52.037 0.047 0.000 0.725 201 A CB -0.387 18.630 19.000 0.028 0.000 0.784 201 A HN 0.464 nan 8.150 nan 0.000 0.472 202 G N -1.128 107.708 108.800 0.060 0.000 3.042 202 G HA2 0.149 4.110 3.960 0.001 0.000 0.212 202 G HA3 0.149 4.110 3.960 0.001 0.000 0.212 202 G C 0.661 175.575 174.900 0.023 0.000 1.166 202 G CA -0.457 44.663 45.100 0.033 0.000 0.767 202 G HN 0.233 nan 8.290 nan 0.000 0.546 203 R N 0.071 120.593 120.500 0.037 0.000 2.490 203 R HA 0.169 4.510 4.340 0.001 0.000 0.278 203 R C 0.223 176.538 176.300 0.026 0.000 1.069 203 R CA -0.993 55.125 56.100 0.030 0.000 1.080 203 R CB 0.487 30.814 30.300 0.045 0.000 1.030 203 R HN 0.071 nan 8.270 nan 0.000 0.491 204 C N 2.469 121.780 119.300 0.019 0.000 2.106 204 C HA -0.040 4.421 4.460 0.001 0.000 0.402 204 C C 1.869 176.874 174.990 0.025 0.000 1.548 204 C CA 0.331 59.360 59.018 0.018 0.000 1.432 204 C CB -1.360 26.388 27.740 0.014 0.000 2.584 204 C HN 0.804 nan 8.230 nan 0.000 0.604 205 A N 5.294 128.128 122.820 0.024 0.000 2.067 205 A HA 0.051 4.372 4.320 0.001 0.000 0.217 205 A C 1.964 179.565 177.584 0.029 0.000 1.156 205 A CA 1.089 53.145 52.037 0.031 0.000 0.683 205 A CB -0.281 18.737 19.000 0.030 0.000 0.808 205 A HN 0.941 nan 8.150 nan 0.000 0.455 206 L N 0.081 121.317 121.223 0.022 0.000 2.141 206 L HA -0.101 4.240 4.340 0.001 0.000 0.209 206 L C 2.020 178.901 176.870 0.018 0.000 1.094 206 L CA 1.534 56.385 54.840 0.018 0.000 0.763 206 L CB -0.172 41.894 42.059 0.012 0.000 0.908 206 L HN 0.531 nan 8.230 nan 0.000 0.437 207 S N -3.293 112.419 115.700 0.020 0.000 2.819 207 S HA 0.267 4.738 4.470 0.001 0.000 0.249 207 S C 0.267 174.882 174.600 0.024 0.000 1.030 207 S CA -0.740 57.471 58.200 0.019 0.000 1.052 207 S CB 0.094 63.302 63.200 0.014 0.000 1.017 207 S HN 0.175 nan 8.310 nan 0.000 0.576 208 N N 1.322 120.042 118.700 0.033 0.000 2.335 208 N HA 0.529 5.270 4.740 0.001 0.000 0.304 208 N C -1.338 174.206 175.510 0.057 0.000 1.135 208 N CA -0.485 52.591 53.050 0.043 0.000 0.817 208 N CB 1.768 40.284 38.487 0.049 0.000 1.294 208 N HN 0.214 nan 8.380 nan 0.000 0.497 209 I N 2.288 122.897 120.570 0.065 0.000 2.304 209 I HA 0.344 4.515 4.170 0.001 0.000 0.291 209 I C -0.117 176.087 176.117 0.145 0.000 1.018 209 I CA -0.340 61.016 61.300 0.093 0.000 1.260 209 I CB 0.703 38.728 38.000 0.043 0.000 1.390 209 I HN 0.239 nan 8.210 nan 0.000 0.475 210 I N 8.784 129.456 120.570 0.170 0.000 2.354 210 I HA 0.323 4.494 4.170 0.001 0.000 0.286 210 I C -2.381 173.820 176.117 0.141 0.000 1.007 210 I CA -2.102 59.284 61.300 0.144 0.000 1.167 210 I CB 1.455 39.507 38.000 0.088 0.000 1.320 210 I HN 0.204 nan 8.210 nan 0.000 0.458 211 P HA 0.184 nan 4.420 nan 0.000 0.267 211 P C -0.758 176.458 177.300 -0.140 0.000 1.205 211 P CA 0.082 63.115 63.100 -0.111 0.000 0.765 211 P CB 0.894 32.566 31.700 -0.046 0.000 0.828 212 A N 2.481 125.160 122.820 -0.235 0.000 2.556 212 A HA 0.694 5.015 4.320 0.001 0.000 0.294 212 A C -0.258 177.214 177.584 -0.188 0.000 1.091 212 A CA -0.446 51.495 52.037 -0.159 0.000 0.704 212 A CB 1.173 20.105 19.000 -0.114 0.000 1.300 212 A HN 0.468 nan 8.150 nan 0.000 0.406 213 S N -0.069 115.548 115.700 -0.137 0.000 2.693 213 S HA 0.863 5.334 4.470 0.001 0.000 0.276 213 S C -0.084 174.455 174.600 -0.103 0.000 1.192 213 S CA -0.044 58.082 58.200 -0.123 0.000 0.994 213 S CB 1.671 64.811 63.200 -0.100 0.000 1.012 213 S HN 1.754 nan 8.310 nan 0.000 0.550 214 T N -0.750 113.753 114.554 -0.084 0.000 3.159 214 T HA 0.538 4.889 4.350 0.001 0.000 0.343 214 T C 0.399 175.071 174.700 -0.047 0.000 1.364 214 T CA -0.119 61.941 62.100 -0.065 0.000 1.102 214 T CB 0.910 69.743 68.868 -0.058 0.000 1.263 214 T HN 0.993 nan 8.240 nan 0.000 0.477 215 G N 1.549 110.326 108.800 -0.039 0.000 3.189 215 G HA2 0.434 4.395 3.960 0.001 0.000 0.225 215 G HA3 0.434 4.395 3.960 0.001 0.000 0.225 215 G C 1.498 176.385 174.900 -0.022 0.000 1.159 215 G CA 0.627 45.710 45.100 -0.029 0.000 0.763 215 G HN 1.004 nan 8.290 nan 0.000 0.549 216 A N 1.352 124.159 122.820 -0.021 0.000 1.892 216 A HA 0.084 4.405 4.320 0.001 0.000 0.218 216 A C 2.757 180.330 177.584 -0.018 0.000 1.188 216 A CA 2.375 54.402 52.037 -0.016 0.000 0.631 216 A CB -0.678 18.314 19.000 -0.013 0.000 0.822 216 A HN 0.742 nan 8.150 nan 0.000 0.447 217 A N -0.769 122.040 122.820 -0.018 0.000 1.898 217 A HA -0.125 4.196 4.320 0.001 0.000 0.216 217 A C 2.132 179.709 177.584 -0.012 0.000 1.181 217 A CA 1.777 53.805 52.037 -0.014 0.000 0.620 217 A CB -0.376 18.618 19.000 -0.010 0.000 0.819 217 A HN 0.543 nan 8.150 nan 0.000 0.442 218 K N -0.426 119.966 120.400 -0.013 0.000 2.103 218 K HA 0.029 4.350 4.320 0.001 0.000 0.204 218 K C 2.233 178.824 176.600 -0.014 0.000 1.052 218 K CA 0.862 57.142 56.287 -0.012 0.000 0.945 218 K CB -0.257 32.235 32.500 -0.014 0.000 0.722 218 K HN 0.430 nan 8.250 nan 0.000 0.443 219 A N 1.023 123.834 122.820 -0.015 0.000 1.978 219 A HA -0.132 4.189 4.320 0.001 0.000 0.220 219 A C 2.253 179.826 177.584 -0.018 0.000 1.170 219 A CA 1.325 53.353 52.037 -0.015 0.000 0.636 219 A CB -0.624 18.370 19.000 -0.009 0.000 0.810 219 A HN 0.073 nan 8.150 nan 0.000 0.448 220 V N -0.048 119.856 119.914 -0.017 0.000 2.392 220 V HA -0.237 3.884 4.120 0.001 0.000 0.249 220 V C 2.756 178.839 176.094 -0.018 0.000 1.059 220 V CA 1.961 64.251 62.300 -0.018 0.000 1.051 220 V CB -1.421 30.392 31.823 -0.016 0.000 0.658 220 V HN 0.628 nan 8.190 nan 0.000 0.455 221 G N -0.339 108.452 108.800 -0.016 0.000 2.448 221 G HA2 -0.258 3.702 3.960 0.001 0.000 0.219 221 G HA3 -0.258 3.702 3.960 0.001 0.000 0.219 221 G C 1.764 176.650 174.900 -0.022 0.000 1.127 221 G CA 1.294 46.385 45.100 -0.015 0.000 0.766 221 G HN 0.595 nan 8.290 nan 0.000 0.552 222 K N 0.076 120.458 120.400 -0.029 0.000 2.167 222 K HA 0.376 4.697 4.320 0.001 0.000 0.203 222 K C 2.369 178.932 176.600 -0.061 0.000 1.052 222 K CA 1.148 57.410 56.287 -0.043 0.000 0.956 222 K CB -0.520 31.953 32.500 -0.045 0.000 0.735 222 K HN 0.236 nan 8.250 nan 0.000 0.451 223 V N 0.179 120.061 119.914 -0.053 0.000 2.878 223 V HA 0.230 4.351 4.120 0.001 0.000 0.250 223 V C 0.686 176.760 176.094 -0.033 0.000 1.075 223 V CA 0.653 62.919 62.300 -0.057 0.000 1.096 223 V CB 0.015 31.814 31.823 -0.039 0.000 0.724 223 V HN 0.437 nan 8.190 nan 0.000 0.467 224 L N 0.521 121.730 121.223 -0.024 0.000 2.470 224 L HA 0.309 4.650 4.340 0.001 0.000 0.253 224 L C -1.878 174.983 176.870 -0.014 0.000 1.163 224 L CA -1.295 53.536 54.840 -0.015 0.000 0.932 224 L CB 1.686 43.739 42.059 -0.010 0.000 1.213 224 L HN 0.066 nan 8.230 nan 0.000 0.485 225 P HA -0.262 nan 4.420 nan 0.000 0.218 225 P C 1.613 178.908 177.300 -0.008 0.000 1.152 225 P CA 2.024 65.116 63.100 -0.014 0.000 0.857 225 P CB 0.363 32.055 31.700 -0.014 0.000 0.787 226 E N -0.380 119.816 120.200 -0.006 0.000 2.331 226 E HA -0.155 4.195 4.350 0.001 0.000 0.199 226 E C 1.711 178.312 176.600 0.001 0.000 1.008 226 E CA 1.146 57.545 56.400 -0.003 0.000 0.843 226 E CB -1.459 28.239 29.700 -0.003 0.000 0.761 226 E HN 0.276 nan 8.360 nan 0.000 0.507 227 L N -0.518 120.704 121.223 -0.001 0.000 2.693 227 L HA 0.213 4.553 4.340 0.001 0.000 0.235 227 L C 1.528 178.398 176.870 0.000 0.000 1.127 227 L CA 0.137 54.978 54.840 0.002 0.000 0.914 227 L CB -0.571 41.489 42.059 0.001 0.000 1.193 227 L HN 0.407 nan 8.230 nan 0.000 0.502 228 N N 0.613 119.311 118.700 -0.003 0.000 2.411 228 N HA 0.314 5.055 4.740 0.001 0.000 0.261 228 N C 1.437 176.946 175.510 -0.001 0.000 1.248 228 N CA 0.676 53.723 53.050 -0.005 0.000 0.885 228 N CB 0.081 38.563 38.487 -0.007 0.000 1.062 228 N HN 0.426 nan 8.380 nan 0.000 0.471 229 G N 0.053 108.853 108.800 -0.000 0.000 2.179 229 G HA2 -0.259 3.702 3.960 0.001 0.000 0.260 229 G HA3 -0.259 3.702 3.960 0.001 0.000 0.260 229 G C 0.848 175.753 174.900 0.008 0.000 0.977 229 G CA 0.819 45.920 45.100 0.002 0.000 0.641 229 G HN 0.778 nan 8.290 nan 0.000 0.533 230 K N -0.676 119.731 120.400 0.011 0.000 2.358 230 K HA 0.510 4.831 4.320 0.001 0.000 0.200 230 K C 0.452 177.066 176.600 0.023 0.000 1.030 230 K CA 0.258 56.556 56.287 0.020 0.000 1.097 230 K CB 0.609 33.123 32.500 0.022 0.000 0.862 230 K HN 0.408 nan 8.250 nan 0.000 0.534 231 L N -0.599 120.633 121.223 0.015 0.000 2.466 231 L HA 0.454 4.795 4.340 0.001 0.000 0.258 231 L C -0.540 176.334 176.870 0.007 0.000 0.973 231 L CA -0.759 54.090 54.840 0.015 0.000 0.826 231 L CB 2.480 44.544 42.059 0.010 0.000 1.372 231 L HN -0.221 nan 8.230 nan 0.000 0.409 232 T N 0.055 114.613 114.554 0.007 0.000 2.749 232 T HA 0.818 5.169 4.350 0.001 0.000 0.310 232 T C -1.181 173.518 174.700 -0.002 0.000 1.496 232 T CA 0.132 62.230 62.100 -0.002 0.000 1.006 232 T CB 2.080 70.946 68.868 -0.004 0.000 1.457 232 T HN 1.013 nan 8.240 nan 0.000 0.497 233 G N 0.079 108.870 108.800 -0.014 0.000 2.548 233 G HA2 0.668 4.629 3.960 0.001 0.000 0.301 233 G HA3 0.668 4.629 3.960 0.001 0.000 0.301 233 G C -1.141 173.730 174.900 -0.048 0.000 1.349 233 G CA 0.134 45.223 45.100 -0.017 0.000 0.792 233 G HN 1.508 nan 8.290 nan 0.000 0.481 234 V N -3.330 116.542 119.914 -0.070 0.000 3.156 234 V HA 1.039 5.160 4.120 0.001 0.000 0.311 234 V C 0.070 176.055 176.094 -0.182 0.000 1.208 234 V CA -0.418 61.786 62.300 -0.159 0.000 1.063 234 V CB 1.261 32.937 31.823 -0.245 0.000 1.098 234 V HN 2.315 nan 8.190 nan 0.000 0.452 235 A N 0.237 122.871 122.820 -0.310 0.000 2.479 235 A HA 0.954 5.275 4.320 0.001 0.000 0.296 235 A C -1.545 175.760 177.584 -0.466 0.000 1.121 235 A CA -0.591 51.313 52.037 -0.222 0.000 0.743 235 A CB 1.731 20.670 19.000 -0.101 0.000 1.323 235 A HN 0.979 nan 8.150 nan 0.000 0.415 236 F N 0.853 120.828 119.950 0.042 0.000 2.659 236 F HA 0.407 4.935 4.527 0.001 0.000 0.342 236 F C 0.475 176.310 175.800 0.058 0.000 1.168 236 F CA -0.328 57.694 58.000 0.037 0.000 1.003 236 F CB 2.025 41.041 39.000 0.026 0.000 1.267 236 F HN 0.547 nan 8.300 nan 0.000 0.463 237 R N 2.713 123.330 120.500 0.194 0.000 2.389 237 R HA 0.643 4.984 4.340 0.001 0.000 0.295 237 R C -0.611 175.779 176.300 0.149 0.000 1.075 237 R CA -0.548 55.644 56.100 0.153 0.000 1.005 237 R CB 1.106 31.459 30.300 0.089 0.000 0.987 237 R HN 0.452 nan 8.270 nan 0.000 0.452 238 V N 0.271 120.261 119.914 0.128 0.000 3.102 238 V HA 0.516 4.637 4.120 0.001 0.000 0.312 238 V C -2.607 173.531 176.094 0.072 0.000 1.135 238 V CA -2.982 59.373 62.300 0.092 0.000 1.022 238 V CB 2.151 34.022 31.823 0.080 0.000 1.056 238 V HN 0.566 nan 8.190 nan 0.000 0.436 239 P HA 0.446 nan 4.420 nan 0.000 0.244 239 P C -0.939 176.381 177.300 0.033 0.000 1.769 239 P CA 0.272 63.395 63.100 0.039 0.000 1.102 239 P CB -0.385 31.333 31.700 0.029 0.000 1.937 240 I N 1.054 121.646 120.570 0.036 0.000 2.533 240 I HA 0.233 4.404 4.170 0.001 0.000 0.290 240 I C 1.644 177.769 176.117 0.014 0.000 1.056 240 I CA -0.542 60.771 61.300 0.023 0.000 1.057 240 I CB 1.711 39.730 38.000 0.031 0.000 1.240 240 I HN 0.232 nan 8.210 nan 0.000 0.423 241 G N 4.317 113.114 108.800 -0.004 0.000 2.514 241 G HA2 -0.133 3.828 3.960 0.001 0.000 0.217 241 G HA3 -0.133 3.828 3.960 0.001 0.000 0.217 241 G C 0.697 175.592 174.900 -0.008 0.000 1.198 241 G CA 1.358 46.449 45.100 -0.015 0.000 0.780 241 G HN 0.564 nan 8.290 nan 0.000 0.565 242 T N -2.711 111.832 114.554 -0.019 0.000 2.792 242 T HA 0.462 4.813 4.350 0.001 0.000 0.303 242 T C -1.657 173.029 174.700 -0.023 0.000 1.310 242 T CA 0.336 62.431 62.100 -0.008 0.000 1.007 242 T CB 1.482 70.375 68.868 0.041 0.000 1.335 242 T HN 1.018 nan 8.240 nan 0.000 0.504 243 V N 1.996 121.864 119.914 -0.078 0.000 3.183 243 V HA -0.006 4.115 4.120 0.001 0.000 0.459 243 V C -0.197 175.773 176.094 -0.207 0.000 0.682 243 V CA -0.028 62.217 62.300 -0.091 0.000 1.997 243 V CB -1.282 30.588 31.823 0.078 0.000 2.466 243 V HN 1.079 nan 8.190 nan 0.000 0.495 244 S N 2.817 118.173 115.700 -0.573 0.000 2.677 244 S HA 0.895 5.366 4.470 0.001 0.000 0.304 244 S C -0.481 173.877 174.600 -0.404 0.000 1.108 244 S CA -0.383 57.437 58.200 -0.634 0.000 0.944 244 S CB 2.570 65.053 63.200 -1.195 0.000 1.127 244 S HN 1.532 nan 8.310 nan 0.000 0.511 245 V N 1.920 121.699 119.914 -0.225 0.000 2.577 245 V HA 0.590 4.710 4.120 0.001 0.000 0.303 245 V C -1.007 175.043 176.094 -0.072 0.000 1.042 245 V CA -0.484 61.615 62.300 -0.334 0.000 0.872 245 V CB 1.607 32.784 31.823 -1.076 0.000 0.998 245 V HN 0.674 nan 8.190 nan 0.000 0.423 246 V N 5.564 125.483 119.914 0.009 0.000 2.546 246 V HA 0.450 4.571 4.120 0.001 0.000 0.284 246 V C -0.304 175.741 176.094 -0.082 0.000 1.050 246 V CA -0.139 62.161 62.300 0.001 0.000 0.981 246 V CB 1.758 33.557 31.823 -0.040 0.000 0.990 246 V HN 0.994 nan 8.190 nan 0.000 0.474 247 D N 4.439 124.813 120.400 -0.042 0.000 2.408 247 D HA 0.305 4.945 4.640 0.001 0.000 0.261 247 D C -0.985 175.308 176.300 -0.011 0.000 1.190 247 D CA -0.423 53.550 54.000 -0.045 0.000 0.910 247 D CB 1.218 41.988 40.800 -0.050 0.000 1.097 247 D HN 0.315 nan 8.370 nan 0.000 0.522 248 L N 4.244 125.468 121.223 0.001 0.000 2.264 248 L HA 0.527 4.868 4.340 0.001 0.000 0.289 248 L C -1.245 175.623 176.870 -0.003 0.000 1.044 248 L CA -0.516 54.328 54.840 0.007 0.000 0.807 248 L CB 1.506 43.574 42.059 0.014 0.000 1.192 248 L HN 0.175 nan 8.230 nan 0.000 0.425 249 V N 5.460 125.358 119.914 -0.026 0.000 2.347 249 V HA 0.465 4.586 4.120 0.001 0.000 0.280 249 V C -0.053 176.017 176.094 -0.040 0.000 1.021 249 V CA -0.390 61.846 62.300 -0.108 0.000 0.847 249 V CB 0.819 32.547 31.823 -0.157 0.000 0.990 249 V HN 1.035 nan 8.190 nan 0.000 0.444 250 C N 3.803 123.097 119.300 -0.011 0.000 2.889 250 C HA 0.912 5.372 4.460 0.001 0.000 0.307 250 C C -0.467 174.692 174.990 0.282 0.000 1.251 250 C CA -1.296 57.796 59.018 0.124 0.000 1.593 250 C CB 1.716 29.507 27.740 0.086 0.000 2.104 250 C HN 0.923 nan 8.230 nan 0.000 0.476 251 R N 1.530 122.219 120.500 0.316 0.000 2.387 251 R HA 0.795 5.136 4.340 0.001 0.000 0.314 251 R C -1.135 175.304 176.300 0.232 0.000 0.958 251 R CA -0.480 55.834 56.100 0.356 0.000 0.846 251 R CB 0.733 31.204 30.300 0.284 0.000 1.147 251 R HN 0.894 nan 8.270 nan 0.000 0.447 252 L N 3.665 125.038 121.223 0.251 0.000 2.352 252 L HA 0.344 4.685 4.340 0.001 0.000 0.269 252 L C 1.254 178.223 176.870 0.166 0.000 1.034 252 L CA -0.808 54.142 54.840 0.183 0.000 0.806 252 L CB 1.798 43.953 42.059 0.160 0.000 1.244 252 L HN 0.724 nan 8.230 nan 0.000 0.447 253 Q N 1.138 121.021 119.800 0.140 0.000 2.020 253 Q HA -0.053 4.287 4.340 0.001 0.000 0.198 253 Q C 0.655 176.731 176.000 0.125 0.000 0.974 253 Q CA 1.420 57.289 55.803 0.110 0.000 0.829 253 Q CB 0.025 28.811 28.738 0.081 0.000 0.894 253 Q HN 0.653 nan 8.270 nan 0.000 0.433 254 K N 2.388 122.883 120.400 0.159 0.000 2.258 254 K HA 0.331 4.652 4.320 0.001 0.000 0.284 254 K C -2.710 174.035 176.600 0.241 0.000 1.051 254 K CA -1.749 54.643 56.287 0.176 0.000 0.923 254 K CB 0.001 32.596 32.500 0.159 0.000 1.046 254 K HN -0.056 nan 8.250 nan 0.000 0.474 255 P HA 0.435 nan 4.420 nan 0.000 0.269 255 P C -0.620 176.828 177.300 0.246 0.000 1.217 255 P CA 0.087 63.312 63.100 0.209 0.000 0.783 255 P CB 1.157 32.945 31.700 0.147 0.000 0.898 256 A N 0.636 123.611 122.820 0.258 0.000 2.586 256 A HA 0.491 4.812 4.320 0.001 0.000 0.291 256 A C -1.455 176.304 177.584 0.291 0.000 1.062 256 A CA -0.759 51.407 52.037 0.215 0.000 0.666 256 A CB 1.006 19.973 19.000 -0.054 0.000 1.281 256 A HN 0.386 nan 8.150 nan 0.000 0.421 257 K N 0.114 120.640 120.400 0.209 0.000 2.110 257 K HA 0.336 4.657 4.320 0.001 0.000 0.263 257 K C 0.289 177.060 176.600 0.285 0.000 0.975 257 K CA -0.575 55.857 56.287 0.242 0.000 0.895 257 K CB 1.122 33.724 32.500 0.170 0.000 1.060 257 K HN 0.689 nan 8.250 nan 0.000 0.448 258 Y N 2.468 122.935 120.300 0.278 0.000 2.139 258 Y HA -0.383 4.168 4.550 0.001 0.000 0.282 258 Y C 2.491 178.481 175.900 0.150 0.000 1.179 258 Y CA 2.831 61.096 58.100 0.276 0.000 1.161 258 Y CB -0.319 38.281 38.460 0.233 0.000 0.970 258 Y HN 0.925 nan 8.280 nan 0.000 0.511 259 E N 0.388 120.711 120.200 0.205 0.000 2.085 259 E HA -0.266 4.085 4.350 0.001 0.000 0.194 259 E C 1.859 178.482 176.600 0.038 0.000 0.994 259 E CA 1.801 58.277 56.400 0.126 0.000 0.801 259 E CB -0.846 28.944 29.700 0.150 0.000 0.743 259 E HN 0.807 nan 8.360 nan 0.000 0.453 260 E N -0.158 120.066 120.200 0.041 0.000 2.106 260 E HA -0.070 4.281 4.350 0.001 0.000 0.192 260 E C 2.327 178.936 176.600 0.014 0.000 0.984 260 E CA 1.110 57.548 56.400 0.065 0.000 0.806 260 E CB -0.036 29.754 29.700 0.149 0.000 0.750 260 E HN 0.396 nan 8.360 nan 0.000 0.458 261 V N 1.427 121.189 119.914 -0.253 0.000 2.358 261 V HA -0.245 3.876 4.120 0.001 0.000 0.246 261 V C 2.327 178.210 176.094 -0.352 0.000 1.047 261 V CA 1.783 63.793 62.300 -0.484 0.000 1.035 261 V CB -0.656 30.616 31.823 -0.918 0.000 0.658 261 V HN 0.310 nan 8.190 nan 0.000 0.452 262 A N -0.101 122.530 122.820 -0.315 0.000 1.902 262 A HA -0.201 4.120 4.320 0.001 0.000 0.217 262 A C 2.164 179.702 177.584 -0.077 0.000 1.181 262 A CA 2.061 54.035 52.037 -0.105 0.000 0.623 262 A CB -0.603 18.460 19.000 0.104 0.000 0.818 262 A HN 0.439 nan 8.150 nan 0.000 0.443 263 L N -0.043 121.137 121.223 -0.072 0.000 2.046 263 L HA -0.157 4.184 4.340 0.001 0.000 0.208 263 L C 2.266 179.054 176.870 -0.135 0.000 1.077 263 L CA 2.776 57.554 54.840 -0.104 0.000 0.747 263 L CB -0.701 41.339 42.059 -0.032 0.000 0.896 263 L HN 0.510 nan 8.230 nan 0.000 0.432 264 E N -0.057 120.100 120.200 -0.072 0.000 2.058 264 E HA -0.227 4.124 4.350 0.001 0.000 0.194 264 E C 2.120 178.643 176.600 -0.130 0.000 0.997 264 E CA 2.061 58.425 56.400 -0.059 0.000 0.801 264 E CB -0.403 29.349 29.700 0.087 0.000 0.746 264 E HN 0.603 nan 8.360 nan 0.000 0.450 265 I N 0.515 120.965 120.570 -0.200 0.000 2.163 265 I HA -0.306 3.865 4.170 0.001 0.000 0.243 265 I C 2.618 178.624 176.117 -0.184 0.000 1.085 265 I CA 1.562 62.727 61.300 -0.224 0.000 1.347 265 I CB -0.404 37.323 38.000 -0.455 0.000 1.044 265 I HN 0.159 nan 8.210 nan 0.000 0.408 266 K N 1.584 121.755 120.400 -0.382 0.000 2.044 266 K HA -0.287 4.034 4.320 0.001 0.000 0.210 266 K C 2.248 178.684 176.600 -0.272 0.000 1.049 266 K CA 1.889 57.806 56.287 -0.618 0.000 0.927 266 K CB -0.133 31.706 32.500 -1.101 0.000 0.713 266 K HN 0.135 nan 8.250 nan 0.000 0.443 267 K N 0.024 120.299 120.400 -0.207 0.000 2.074 267 K HA -0.183 4.138 4.320 0.001 0.000 0.209 267 K C 1.937 178.488 176.600 -0.081 0.000 1.048 267 K CA 1.481 57.695 56.287 -0.122 0.000 0.926 267 K CB -0.226 32.213 32.500 -0.103 0.000 0.713 267 K HN 0.263 nan 8.250 nan 0.000 0.444 268 A N 0.872 123.645 122.820 -0.078 0.000 1.898 268 A HA -0.035 4.286 4.320 0.001 0.000 0.216 268 A C 2.313 179.888 177.584 -0.014 0.000 1.181 268 A CA 1.663 53.674 52.037 -0.043 0.000 0.620 268 A CB -0.725 18.248 19.000 -0.045 0.000 0.819 268 A HN 0.490 nan 8.150 nan 0.000 0.442 269 A N -0.145 122.674 122.820 -0.002 0.000 1.972 269 A HA -0.146 4.175 4.320 0.001 0.000 0.219 269 A C 1.812 179.421 177.584 0.041 0.000 1.169 269 A CA 1.610 53.678 52.037 0.052 0.000 0.635 269 A CB -0.385 18.694 19.000 0.132 0.000 0.810 269 A HN 0.654 nan 8.150 nan 0.000 0.446 270 E N -1.046 119.159 120.200 0.007 0.000 2.452 270 E HA 0.168 4.519 4.350 0.001 0.000 0.197 270 E C 1.452 178.054 176.600 0.003 0.000 1.022 270 E CA 0.209 56.615 56.400 0.010 0.000 0.890 270 E CB 0.246 29.942 29.700 -0.008 0.000 0.918 270 E HN 0.560 nan 8.360 nan 0.000 0.496 271 G N 1.800 110.598 108.800 -0.005 0.000 3.157 271 G HA2 0.035 3.996 3.960 0.001 0.000 0.206 271 G HA3 0.035 3.996 3.960 0.001 0.000 0.206 271 G C -1.346 173.556 174.900 0.004 0.000 1.903 271 G CA -0.245 44.852 45.100 -0.005 0.000 0.771 271 G HN -0.051 nan 8.290 nan 0.000 0.750 272 P HA -0.045 nan 4.420 nan 0.000 0.216 272 P C 1.332 178.645 177.300 0.022 0.000 1.150 272 P CA 1.134 64.242 63.100 0.012 0.000 0.843 272 P CB 0.124 31.826 31.700 0.005 0.000 0.787 273 L N -1.144 120.089 121.223 0.016 0.000 2.700 273 L HA 0.204 4.545 4.340 0.001 0.000 0.234 273 L C 1.257 178.143 176.870 0.026 0.000 1.156 273 L CA -0.465 54.387 54.840 0.020 0.000 0.946 273 L CB -0.311 41.758 42.059 0.017 0.000 1.216 273 L HN -0.100 nan 8.230 nan 0.000 0.493 274 K N 0.953 121.369 120.400 0.027 0.000 2.491 274 K HA 0.138 4.458 4.320 0.001 0.000 0.279 274 K C 1.173 177.790 176.600 0.029 0.000 1.026 274 K CA 1.133 57.441 56.287 0.035 0.000 1.070 274 K CB 0.253 32.771 32.500 0.030 0.000 0.887 274 K HN 0.263 nan 8.250 nan 0.000 0.481 275 G N 3.790 112.614 108.800 0.040 0.000 2.254 275 G HA2 -0.215 3.745 3.960 0.001 0.000 0.225 275 G HA3 -0.215 3.745 3.960 0.001 0.000 0.225 275 G C 0.561 175.471 174.900 0.016 0.000 1.003 275 G CA 0.141 45.257 45.100 0.026 0.000 0.622 275 G HN 0.534 nan 8.290 nan 0.000 0.507 276 I N -0.338 120.241 120.570 0.016 0.000 3.136 276 I HA 0.428 4.599 4.170 0.001 0.000 0.262 276 I C 0.898 177.040 176.117 0.041 0.000 1.132 276 I CA 0.400 61.704 61.300 0.006 0.000 1.450 276 I CB -0.573 37.417 38.000 -0.016 0.000 1.315 276 I HN 0.246 nan 8.210 nan 0.000 0.460 277 L N 1.405 122.661 121.223 0.055 0.000 2.296 277 L HA 0.736 5.077 4.340 0.001 0.000 0.286 277 L C 0.047 176.997 176.870 0.133 0.000 1.023 277 L CA -0.091 54.801 54.840 0.087 0.000 0.812 277 L CB 1.203 43.302 42.059 0.066 0.000 1.223 277 L HN 0.105 nan 8.230 nan 0.000 0.421 278 G N 3.158 112.068 108.800 0.183 0.000 2.471 278 G HA2 0.485 4.446 3.960 0.001 0.000 0.332 278 G HA3 0.485 4.446 3.960 0.001 0.000 0.332 278 G C -2.143 172.961 174.900 0.339 0.000 1.176 278 G CA -0.382 44.859 45.100 0.235 0.000 0.949 278 G HN 0.607 nan 8.290 nan 0.000 0.488 279 Y N -0.407 120.014 120.300 0.201 0.000 2.492 279 Y HA 0.673 5.223 4.550 0.001 0.000 0.346 279 Y C -0.402 175.624 175.900 0.210 0.000 0.997 279 Y CA -0.639 57.608 58.100 0.245 0.000 1.025 279 Y CB 2.659 41.239 38.460 0.201 0.000 1.263 279 Y HN 0.789 nan 8.280 nan 0.000 0.454 280 T N 3.929 118.191 114.554 -0.486 0.000 2.889 280 T HA 0.355 4.706 4.350 0.001 0.000 0.315 280 T C -0.887 173.553 174.700 -0.434 0.000 1.291 280 T CA -0.506 61.417 62.100 -0.295 0.000 1.028 280 T CB 1.455 70.313 68.868 -0.016 0.000 1.235 280 T HN 0.828 nan 8.240 nan 0.000 0.491 281 E N 1.316 121.401 120.200 -0.192 0.000 2.714 281 E HA 0.195 4.546 4.350 0.001 0.000 0.219 281 E C -0.838 175.740 176.600 -0.035 0.000 0.979 281 E CA -0.452 55.887 56.400 -0.102 0.000 1.092 281 E CB 0.626 30.331 29.700 0.008 0.000 1.049 281 E HN 0.480 nan 8.360 nan 0.000 0.487 282 D N 1.753 122.130 120.400 -0.038 0.000 2.312 282 D HA 0.071 4.712 4.640 0.001 0.000 0.248 282 D C 0.347 176.633 176.300 -0.024 0.000 1.086 282 D CA -0.135 53.847 54.000 -0.030 0.000 0.948 282 D CB 0.878 41.648 40.800 -0.050 0.000 1.162 282 D HN -0.114 nan 8.370 nan 0.000 0.446 283 E N 1.013 121.198 120.200 -0.026 0.000 2.222 283 E HA 0.100 4.451 4.350 0.001 0.000 0.312 283 E C 0.117 176.692 176.600 -0.043 0.000 1.263 283 E CA -0.153 56.238 56.400 -0.014 0.000 1.356 283 E CB -0.486 29.204 29.700 -0.016 0.000 1.180 283 E HN 0.231 nan 8.360 nan 0.000 0.494 284 V N -0.763 119.125 119.914 -0.044 0.000 3.214 284 V HA 0.603 4.724 4.120 0.001 0.000 0.306 284 V C 0.597 176.595 176.094 -0.159 0.000 1.078 284 V CA -0.860 61.345 62.300 -0.158 0.000 1.077 284 V CB 1.436 33.111 31.823 -0.246 0.000 1.121 284 V HN 0.137 nan 8.190 nan 0.000 0.468 285 V N -1.092 118.617 119.914 -0.340 0.000 3.114 285 V HA 0.603 4.724 4.120 0.001 0.000 0.308 285 V C 1.231 176.956 176.094 -0.616 0.000 1.168 285 V CA 0.040 62.129 62.300 -0.351 0.000 1.015 285 V CB 0.858 32.589 31.823 -0.154 0.000 1.050 285 V HN 1.368 nan 8.190 nan 0.000 0.433 286 S N 0.248 115.576 115.700 -0.619 0.000 2.378 286 S HA -0.316 4.155 4.470 0.001 0.000 0.229 286 S C 1.603 176.098 174.600 -0.175 0.000 1.052 286 S CA 2.232 60.202 58.200 -0.385 0.000 1.084 286 S CB -0.861 62.371 63.200 0.053 0.000 0.950 286 S HN 0.886 nan 8.310 nan 0.000 0.440 287 Q N 1.390 121.093 119.800 -0.162 0.000 2.248 287 Q HA -0.135 4.206 4.340 0.001 0.000 0.208 287 Q C 1.641 177.514 176.000 -0.211 0.000 0.984 287 Q CA 1.534 57.252 55.803 -0.142 0.000 0.875 287 Q CB -0.820 27.842 28.738 -0.127 0.000 0.910 287 Q HN 0.684 nan 8.270 nan 0.000 0.433 288 D N -0.766 119.409 120.400 -0.374 0.000 2.309 288 D HA -0.113 4.528 4.640 0.001 0.000 0.212 288 D C 0.750 176.624 176.300 -0.710 0.000 0.968 288 D CA 0.723 54.373 54.000 -0.583 0.000 0.882 288 D CB -0.122 40.181 40.800 -0.828 0.000 0.918 288 D HN 0.310 nan 8.370 nan 0.000 0.503 289 F N 0.027 119.862 119.950 -0.191 0.000 2.653 289 F HA 0.133 4.661 4.527 0.002 0.000 0.304 289 F C 0.739 176.543 175.800 0.006 0.000 1.092 289 F CA -0.380 57.574 58.000 -0.077 0.000 1.279 289 F CB 0.398 39.357 39.000 -0.068 0.000 1.044 289 F HN -0.350 nan 8.300 nan 0.000 0.564 290 V N 1.399 121.363 119.914 0.084 0.000 2.458 290 V HA -0.121 3.999 4.120 0.001 0.000 0.287 290 V C 0.625 176.821 176.094 0.169 0.000 1.009 290 V CA 0.991 63.349 62.300 0.096 0.000 1.091 290 V CB -0.507 31.304 31.823 -0.020 0.000 0.960 290 V HN 0.654 nan 8.190 nan 0.000 0.476 291 H N 1.185 120.308 119.070 0.087 0.000 3.049 291 H HA -0.150 4.407 4.556 0.001 0.000 0.250 291 H C 0.486 175.861 175.328 0.079 0.000 1.219 291 H CA 0.986 56.934 56.048 -0.166 0.000 1.117 291 H CB -0.974 28.584 29.762 -0.340 0.000 1.251 291 H HN 0.799 nan 8.280 nan 0.000 0.338 292 D N 0.368 120.951 120.400 0.304 0.000 2.308 292 D HA 0.040 4.681 4.640 0.001 0.000 0.251 292 D C 1.072 177.631 176.300 0.432 0.000 1.127 292 D CA 0.259 54.462 54.000 0.338 0.000 0.876 292 D CB 0.541 41.567 40.800 0.377 0.000 1.176 292 D HN 0.625 nan 8.370 nan 0.000 0.446 293 N N 2.929 121.841 118.700 0.352 0.000 2.461 293 N HA -0.045 4.696 4.740 0.001 0.000 0.188 293 N C 0.256 175.809 175.510 0.073 0.000 1.134 293 N CA 0.086 53.233 53.050 0.161 0.000 0.878 293 N CB 0.036 38.566 38.487 0.072 0.000 0.972 293 N HN 0.207 nan 8.380 nan 0.000 0.456 294 R N -0.309 120.275 120.500 0.140 0.000 2.560 294 R HA 0.299 4.640 4.340 0.001 0.000 0.270 294 R C 0.650 177.018 176.300 0.113 0.000 1.074 294 R CA -0.223 55.942 56.100 0.108 0.000 1.140 294 R CB 0.662 31.047 30.300 0.142 0.000 1.073 294 R HN 0.051 nan 8.270 nan 0.000 0.527 295 S N 0.019 115.762 115.700 0.070 0.000 2.461 295 S HA -0.046 4.424 4.470 0.001 0.000 0.228 295 S C 0.233 174.881 174.600 0.080 0.000 1.005 295 S CA 0.787 59.028 58.200 0.069 0.000 0.942 295 S CB 0.093 63.299 63.200 0.010 0.000 0.776 295 S HN 0.751 nan 8.310 nan 0.000 0.514 296 S N 0.115 115.870 115.700 0.092 0.000 2.579 296 S HA 0.569 5.040 4.470 0.001 0.000 0.290 296 S C -1.634 173.042 174.600 0.126 0.000 1.123 296 S CA -0.991 57.264 58.200 0.092 0.000 0.894 296 S CB 0.482 63.694 63.200 0.021 0.000 1.095 296 S HN -0.006 nan 8.310 nan 0.000 0.450 297 I N 3.534 124.175 120.570 0.118 0.000 2.410 297 I HA 0.477 4.648 4.170 0.001 0.000 0.286 297 I C -0.392 175.846 176.117 0.201 0.000 1.009 297 I CA -0.473 60.930 61.300 0.173 0.000 1.111 297 I CB 1.192 39.297 38.000 0.176 0.000 1.262 297 I HN 0.752 nan 8.210 nan 0.000 0.443 298 F N 5.910 125.922 119.950 0.103 0.000 2.538 298 F HA 0.207 4.735 4.527 0.001 0.000 0.371 298 F C 0.599 176.427 175.800 0.048 0.000 1.087 298 F CA -0.035 58.010 58.000 0.075 0.000 1.250 298 F CB 0.425 39.500 39.000 0.124 0.000 1.110 298 F HN 0.474 nan 8.300 nan 0.000 0.570 299 D N 7.847 127.828 120.400 -0.698 0.000 2.485 299 D HA 0.036 4.677 4.640 0.001 0.000 0.229 299 D C 1.153 176.938 176.300 -0.858 0.000 1.101 299 D CA -0.218 53.498 54.000 -0.472 0.000 0.906 299 D CB 0.716 41.491 40.800 -0.042 0.000 1.019 299 D HN 0.723 nan 8.370 nan 0.000 0.516 300 M N 3.491 122.626 119.600 -0.773 0.000 2.065 300 M HA -0.188 4.293 4.480 0.001 0.000 0.259 300 M C 1.139 177.447 176.300 0.012 0.000 1.069 300 M CA 1.439 56.539 55.300 -0.333 0.000 1.110 300 M CB 0.025 32.592 32.600 -0.054 0.000 1.328 300 M HN 0.223 nan 8.290 nan 0.000 0.405 301 K N -0.150 120.232 120.400 -0.030 0.000 2.283 301 K HA -0.009 4.312 4.320 0.001 0.000 0.202 301 K C 1.860 178.449 176.600 -0.020 0.000 1.048 301 K CA 1.219 57.512 56.287 0.011 0.000 0.948 301 K CB -0.387 32.117 32.500 0.007 0.000 0.742 301 K HN 0.448 nan 8.250 nan 0.000 0.458 302 A N 1.562 124.359 122.820 -0.039 0.000 2.067 302 A HA 0.085 4.406 4.320 0.001 0.000 0.217 302 A C 1.413 178.962 177.584 -0.057 0.000 1.156 302 A CA 1.059 53.075 52.037 -0.036 0.000 0.683 302 A CB -0.311 18.678 19.000 -0.018 0.000 0.808 302 A HN 0.303 nan 8.150 nan 0.000 0.455 303 G N -1.202 107.587 108.800 -0.018 0.000 2.537 303 G HA2 0.595 4.556 3.960 0.001 0.000 0.297 303 G HA3 0.595 4.556 3.960 0.001 0.000 0.297 303 G C -0.604 174.131 174.900 -0.274 0.000 1.310 303 G CA 0.135 45.258 45.100 0.038 0.000 1.027 303 G HN 1.036 nan 8.290 nan 0.000 0.505 304 L N -4.296 116.739 121.223 -0.313 0.000 3.170 304 L HA 0.831 5.171 4.340 0.001 0.000 0.286 304 L C -0.613 176.140 176.870 -0.196 0.000 1.006 304 L CA -1.435 53.017 54.840 -0.646 0.000 0.993 304 L CB 0.994 42.827 42.059 -0.377 0.000 1.549 304 L HN 1.161 nan 8.230 nan 0.000 0.387 305 A N -0.079 122.611 122.820 -0.216 0.000 2.365 305 A HA 0.798 5.119 4.320 0.001 0.000 0.318 305 A C 0.142 177.578 177.584 -0.246 0.000 1.091 305 A CA -0.178 51.693 52.037 -0.278 0.000 0.763 305 A CB 1.453 20.218 19.000 -0.391 0.000 1.248 305 A HN 1.164 nan 8.150 nan 0.000 0.442 306 L N 1.690 122.773 121.223 -0.234 0.000 2.127 306 L HA 0.219 4.560 4.340 0.001 0.000 0.203 306 L C 0.562 177.376 176.870 -0.094 0.000 1.080 306 L CA 2.182 56.971 54.840 -0.086 0.000 0.768 306 L CB -0.453 41.658 42.059 0.086 0.000 0.924 306 L HN 0.968 nan 8.230 nan 0.000 0.444 307 N N -3.823 114.779 118.700 -0.163 0.000 3.418 307 N HA 0.174 4.915 4.740 0.001 0.000 0.316 307 N C -0.168 175.195 175.510 -0.245 0.000 1.601 307 N CA -0.220 52.751 53.050 -0.132 0.000 0.805 307 N CB -0.287 38.170 38.487 -0.049 0.000 1.873 307 N HN -0.208 nan 8.380 nan 0.000 0.615 308 D N -1.069 119.274 120.400 -0.095 0.000 2.378 308 D HA 0.009 4.650 4.640 0.001 0.000 0.222 308 D C -0.077 176.287 176.300 0.106 0.000 0.980 308 D CA 0.785 54.785 54.000 -0.001 0.000 0.907 308 D CB -0.231 40.614 40.800 0.075 0.000 0.899 308 D HN 0.429 nan 8.370 nan 0.000 0.527 309 N N -0.850 117.875 118.700 0.041 0.000 2.113 309 N HA 0.025 4.766 4.740 0.001 0.000 0.223 309 N C -0.523 175.178 175.510 0.318 0.000 1.310 309 N CA -0.194 53.008 53.050 0.254 0.000 0.896 309 N CB 1.450 40.040 38.487 0.171 0.000 1.097 309 N HN 0.084 nan 8.380 nan 0.000 0.507 310 F N 1.348 121.174 119.950 -0.206 0.000 2.375 310 F HA 0.450 4.978 4.527 0.001 0.000 0.361 310 F C -1.068 174.524 175.800 -0.346 0.000 1.117 310 F CA -0.872 57.051 58.000 -0.127 0.000 1.037 310 F CB 0.531 39.466 39.000 -0.109 0.000 1.192 310 F HN -0.281 nan 8.300 nan 0.000 0.452 311 F N 3.573 123.429 119.950 -0.157 0.000 2.593 311 F HA 0.458 4.986 4.527 0.001 0.000 0.320 311 F C -0.616 175.056 175.800 -0.214 0.000 1.060 311 F CA -1.153 56.771 58.000 -0.127 0.000 0.940 311 F CB 2.026 41.021 39.000 -0.008 0.000 1.268 311 F HN 0.195 nan 8.300 nan 0.000 0.475 312 K N 2.970 123.432 120.400 0.103 0.000 2.507 312 K HA 0.652 4.973 4.320 0.001 0.000 0.253 312 K C -2.037 174.673 176.600 0.183 0.000 0.969 312 K CA -0.268 56.037 56.287 0.031 0.000 0.908 312 K CB 0.659 33.121 32.500 -0.063 0.000 1.127 312 K HN 0.696 nan 8.250 nan 0.000 0.437 313 L N 4.512 125.838 121.223 0.172 0.000 2.322 313 L HA 0.547 4.888 4.340 0.001 0.000 0.281 313 L C -0.692 176.273 176.870 0.159 0.000 1.014 313 L CA -1.354 53.655 54.840 0.281 0.000 0.815 313 L CB 1.873 44.091 42.059 0.266 0.000 1.247 313 L HN 0.329 nan 8.230 nan 0.000 0.421 314 V N 1.816 121.791 119.914 0.103 0.000 2.513 314 V HA 0.610 4.731 4.120 0.001 0.000 0.299 314 V C -0.148 175.875 176.094 -0.118 0.000 1.035 314 V CA -0.384 61.856 62.300 -0.099 0.000 0.889 314 V CB 1.825 33.518 31.823 -0.217 0.000 0.988 314 V HN 0.803 nan 8.190 nan 0.000 0.440 315 S N 3.367 118.970 115.700 -0.162 0.000 2.572 315 S HA 0.655 5.126 4.470 0.001 0.000 0.274 315 S C -1.568 172.938 174.600 -0.157 0.000 1.150 315 S CA -0.595 57.562 58.200 -0.071 0.000 0.944 315 S CB 0.869 64.125 63.200 0.092 0.000 1.071 315 S HN 0.534 nan 8.310 nan 0.000 0.479 316 W N 3.325 124.508 121.300 -0.195 0.000 2.298 316 W HA 0.711 5.372 4.660 0.002 0.000 0.358 316 W C -0.410 176.070 176.519 -0.066 0.000 1.241 316 W CA -0.304 56.860 57.345 -0.303 0.000 1.385 316 W CB 0.671 29.477 29.460 -1.089 0.000 1.225 316 W HN 0.709 nan 8.180 nan 0.000 0.654 317 Y N -1.015 119.288 120.300 0.005 0.000 2.393 317 Y HA 0.195 4.746 4.550 0.001 0.000 0.320 317 Y C -1.204 174.755 175.900 0.099 0.000 1.241 317 Y CA -1.528 56.594 58.100 0.037 0.000 1.122 317 Y CB 0.611 39.095 38.460 0.040 0.000 1.322 317 Y HN 0.308 nan 8.280 nan 0.000 0.441 318 D N 4.389 124.906 120.400 0.196 0.000 2.402 318 D HA 0.036 4.676 4.640 0.001 0.000 0.235 318 D C 0.779 177.184 176.300 0.176 0.000 1.226 318 D CA 0.113 54.209 54.000 0.160 0.000 0.918 318 D CB 0.538 41.519 40.800 0.302 0.000 1.043 318 D HN 0.813 nan 8.370 nan 0.000 0.506 319 N N 3.531 122.224 118.700 -0.012 0.000 2.192 319 N HA -0.233 4.508 4.740 0.001 0.000 0.188 319 N C 0.801 176.436 175.510 0.208 0.000 1.013 319 N CA 1.166 54.286 53.050 0.116 0.000 0.863 319 N CB 0.052 38.505 38.487 -0.056 0.000 0.990 319 N HN 0.573 nan 8.380 nan 0.000 0.430 320 E N 0.056 120.394 120.200 0.229 0.000 2.024 320 E HA -0.034 4.316 4.350 0.001 0.000 0.190 320 E C 1.802 178.577 176.600 0.291 0.000 0.974 320 E CA 0.217 56.783 56.400 0.276 0.000 0.810 320 E CB -0.323 29.595 29.700 0.363 0.000 0.775 320 E HN 0.365 nan 8.360 nan 0.000 0.453 321 W N 1.685 123.005 121.300 0.034 0.000 2.354 321 W HA -0.151 4.509 4.660 0.001 0.000 0.315 321 W C 2.185 178.686 176.519 -0.030 0.000 1.206 321 W CA 1.695 58.972 57.345 -0.113 0.000 1.290 321 W CB -0.311 29.008 29.460 -0.236 0.000 1.152 321 W HN 0.151 nan 8.180 nan 0.000 0.489 322 G N -0.557 108.305 108.800 0.103 0.000 2.459 322 G HA2 -0.406 3.555 3.960 0.001 0.000 0.217 322 G HA3 -0.406 3.555 3.960 0.001 0.000 0.217 322 G C 1.241 176.114 174.900 -0.045 0.000 1.183 322 G CA 1.300 46.401 45.100 0.003 0.000 0.776 322 G HN 0.392 nan 8.290 nan 0.000 0.552 323 Y N 2.002 122.290 120.300 -0.020 0.000 2.114 323 Y HA -0.200 4.351 4.550 0.002 0.000 0.282 323 Y C 3.205 179.041 175.900 -0.106 0.000 1.165 323 Y CA 1.988 60.073 58.100 -0.026 0.000 1.148 323 Y CB -0.252 38.240 38.460 0.052 0.000 0.972 323 Y HN 0.238 nan 8.280 nan 0.000 0.504 324 S N 0.185 115.852 115.700 -0.056 0.000 2.382 324 S HA -0.209 4.261 4.470 0.001 0.000 0.228 324 S C 1.614 175.993 174.600 -0.369 0.000 1.027 324 S CA 1.597 59.683 58.200 -0.191 0.000 0.991 324 S CB -0.483 62.591 63.200 -0.211 0.000 0.823 324 S HN 0.582 nan 8.310 nan 0.000 0.469 325 N N 0.785 119.184 118.700 -0.503 0.000 2.188 325 N HA 0.027 4.768 4.740 0.001 0.000 0.184 325 N C 1.825 177.134 175.510 -0.336 0.000 1.018 325 N CA 0.628 53.401 53.050 -0.463 0.000 0.858 325 N CB -0.020 38.162 38.487 -0.509 0.000 0.989 325 N HN 0.088 nan 8.380 nan 0.000 0.426 326 R N 0.475 120.770 120.500 -0.341 0.000 2.096 326 R HA 0.006 4.347 4.340 0.001 0.000 0.235 326 R C 1.961 178.049 176.300 -0.354 0.000 1.127 326 R CA 0.546 56.443 56.100 -0.339 0.000 0.968 326 R CB -1.100 28.979 30.300 -0.368 0.000 0.861 326 R HN 0.171 nan 8.270 nan 0.000 0.440 327 V N 1.688 121.362 119.914 -0.400 0.000 2.392 327 V HA -0.227 3.894 4.120 0.001 0.000 0.249 327 V C 2.461 178.424 176.094 -0.218 0.000 1.059 327 V CA 1.554 63.670 62.300 -0.305 0.000 1.051 327 V CB -0.470 31.213 31.823 -0.232 0.000 0.658 327 V HN 0.203 nan 8.190 nan 0.000 0.455 328 L N -0.492 120.604 121.223 -0.213 0.000 2.056 328 L HA -0.140 4.200 4.340 0.001 0.000 0.207 328 L C 2.395 179.161 176.870 -0.172 0.000 1.078 328 L CA 1.437 56.173 54.840 -0.172 0.000 0.749 328 L CB -0.760 41.197 42.059 -0.171 0.000 0.901 328 L HN 0.323 nan 8.230 nan 0.000 0.433 329 D N 0.169 120.447 120.400 -0.204 0.000 2.117 329 D HA -0.190 4.451 4.640 0.001 0.000 0.197 329 D C 2.087 178.265 176.300 -0.203 0.000 0.987 329 D CA 1.165 55.041 54.000 -0.206 0.000 0.829 329 D CB -0.091 40.553 40.800 -0.258 0.000 0.961 329 D HN 0.147 nan 8.370 nan 0.000 0.460 330 L N 0.938 122.026 121.223 -0.226 0.000 2.056 330 L HA -0.002 4.339 4.340 0.001 0.000 0.207 330 L C 2.150 178.907 176.870 -0.188 0.000 1.078 330 L CA 1.552 56.263 54.840 -0.214 0.000 0.749 330 L CB -0.794 41.135 42.059 -0.216 0.000 0.901 330 L HN -0.048 nan 8.230 nan 0.000 0.433 331 A N -1.005 121.713 122.820 -0.171 0.000 1.883 331 A HA -0.170 4.151 4.320 0.001 0.000 0.217 331 A C 2.263 179.766 177.584 -0.135 0.000 1.186 331 A CA 2.201 54.146 52.037 -0.153 0.000 0.624 331 A CB -1.149 17.773 19.000 -0.130 0.000 0.822 331 A HN 0.300 nan 8.150 nan 0.000 0.444 332 V N -0.579 119.269 119.914 -0.110 0.000 2.295 332 V HA -0.272 3.849 4.120 0.001 0.000 0.246 332 V C 2.454 178.506 176.094 -0.070 0.000 1.049 332 V CA 2.535 64.786 62.300 -0.081 0.000 1.024 332 V CB -1.041 30.743 31.823 -0.065 0.000 0.648 332 V HN 0.835 nan 8.190 nan 0.000 0.447 333 H N 1.223 120.193 119.070 -0.167 0.000 2.265 333 H HA -0.188 4.368 4.556 0.001 0.000 0.295 333 H C 1.991 177.201 175.328 -0.197 0.000 1.084 333 H CA 2.574 58.528 56.048 -0.156 0.000 1.261 333 H CB -0.408 29.244 29.762 -0.184 0.000 1.360 333 H HN 0.515 nan 8.280 nan 0.000 0.487 334 I N -1.838 118.468 120.570 -0.440 0.000 3.241 334 I HA -0.040 4.131 4.170 0.001 0.000 0.280 334 I C 1.095 177.079 176.117 -0.222 0.000 1.320 334 I CA 1.468 62.402 61.300 -0.610 0.000 1.413 334 I CB -0.065 37.351 38.000 -0.974 0.000 1.060 334 I HN 0.138 nan 8.210 nan 0.000 0.500 335 T N 0.613 115.063 114.554 -0.173 0.000 3.034 335 T HA 0.141 4.492 4.350 0.001 0.000 0.248 335 T C 1.247 175.903 174.700 -0.074 0.000 1.040 335 T CA 0.370 62.415 62.100 -0.092 0.000 1.107 335 T CB -0.032 68.786 68.868 -0.083 0.000 0.932 335 T HN 0.359 nan 8.240 nan 0.000 0.474 336 N N 1.974 120.614 118.700 -0.100 0.000 2.251 336 N HA 0.243 4.983 4.740 0.001 0.000 0.217 336 N C -0.276 175.177 175.510 -0.094 0.000 1.124 336 N CA 0.064 53.071 53.050 -0.072 0.000 0.843 336 N CB 0.336 38.794 38.487 -0.048 0.000 1.024 336 N HN 0.412 nan 8.380 nan 0.000 0.501 337 N N 0.000 118.621 118.700 -0.131 0.000 1.763 337 N HA 0.000 4.741 4.740 0.001 0.000 0.220 337 N CA 0.000 52.977 53.050 -0.122 0.000 0.885 337 N CB 0.000 38.259 38.487 -0.380 0.000 1.341 337 N HN 0.000 nan 8.380 nan 0.000 0.667