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 3ldf_1_A DATA FIRST_RESID 1 DATA SEQUENCE MIKLMVGSFA EKKLKRGVQL LSSRDYPNLN LDNQVVQLYS DADIFLGTAY DATA SEQUENCE LSKQNKGVGW LISPKKVSLN VTYFIKLFQW SKDKRKNFAH SKLTTAYRLF DATA SEQUENCE NQDGDSFGGV TIDCYGDFVL FSWYNSFVYQ IRDEIVAAFR QVYPNFLGAY DATA SEQUENCE EKIRFXXXXN VSAHLYGQEA PEQFLILENG ISYNVFLNDG LMTGIFLDQR DATA SEQUENCE QVRNELINGS AAGKTVLNLF SYTAAFSVAA AMGGAMATTS VDLAKRSRAL DATA SEQUENCE SLAHFEANHL DMANHQLVVM DVFDYFKYAR RHHLTYDIII IDPPSFARNX DATA SEQUENCE KEVFSVSKDY HKLIRQGLEI LSENGLIIAS TNAANMTVSQ FKKQIEKGFG DATA SEQUENCE KQKHTYLDLQ QLPSDFAVNV QDESSNYLKV FTIKV 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 0.000 176.331 176.300 0.052 0.000 1.140 1 M CA 0.000 55.329 55.300 0.048 0.000 0.988 1 M CB 0.000 32.634 32.600 0.057 0.000 1.302 2 I N 1.879 122.479 120.570 0.051 0.000 2.496 2 I HA 0.238 4.292 4.170 -0.194 0.000 0.285 2 I C 0.032 176.206 176.117 0.094 0.000 1.080 2 I CA -0.046 61.287 61.300 0.054 0.000 1.404 2 I CB 0.389 38.413 38.000 0.039 0.000 1.403 2 I HN 0.622 nan 8.210 nan 0.000 0.539 3 K N 5.432 125.890 120.400 0.098 0.000 2.297 3 K HA 0.358 4.562 4.320 -0.194 0.000 0.286 3 K C -0.630 176.050 176.600 0.133 0.000 1.053 3 K CA -0.603 55.785 56.287 0.168 0.000 0.940 3 K CB 1.048 33.567 32.500 0.032 0.000 1.019 3 K HN 0.274 nan 8.250 nan 0.000 0.475 4 L N 4.203 125.545 121.223 0.198 0.000 2.305 4 L HA 0.356 4.579 4.340 -0.194 0.000 0.284 4 L C -0.595 176.383 176.870 0.181 0.000 1.013 4 L CA -0.356 54.572 54.840 0.147 0.000 0.819 4 L CB 1.451 43.582 42.059 0.120 0.000 1.227 4 L HN 0.649 nan 8.230 nan 0.000 0.417 5 M N 5.617 125.291 119.600 0.122 0.000 2.188 5 M HA 0.358 4.721 4.480 -0.194 0.000 0.354 5 M C -0.524 175.823 176.300 0.079 0.000 1.342 5 M CA -0.431 54.932 55.300 0.105 0.000 1.117 5 M CB 0.916 33.547 32.600 0.052 0.000 1.670 5 M HN 0.580 nan 8.290 nan 0.000 0.466 6 V N 2.971 122.917 119.914 0.053 0.000 2.630 6 V HA 0.924 4.928 4.120 -0.194 0.000 0.305 6 V C 0.274 176.311 176.094 -0.095 0.000 1.046 6 V CA -0.670 61.604 62.300 -0.042 0.000 0.934 6 V CB 1.253 33.050 31.823 -0.044 0.000 1.003 6 V HN 0.896 nan 8.190 nan 0.000 0.451 7 G N 2.289 110.992 108.800 -0.162 0.000 2.616 7 G HA2 0.363 4.206 3.960 -0.194 0.000 0.268 7 G HA3 0.363 4.206 3.960 -0.194 0.000 0.268 7 G C 1.017 175.827 174.900 -0.150 0.000 1.213 7 G CA 0.108 45.132 45.100 -0.126 0.000 0.926 7 G HN 1.540 nan 8.290 nan 0.000 0.523 8 S N -0.474 115.110 115.700 -0.193 0.000 2.383 8 S HA -0.190 4.163 4.470 -0.194 0.000 0.229 8 S C 1.915 176.347 174.600 -0.280 0.000 1.030 8 S CA 1.544 59.581 58.200 -0.272 0.000 1.002 8 S CB -0.437 62.529 63.200 -0.389 0.000 0.829 8 S HN 0.404 nan 8.310 nan 0.000 0.467 9 F N 2.538 122.417 119.950 -0.119 0.000 2.163 9 F HA 0.211 4.621 4.527 -0.195 0.000 0.297 9 F C 2.890 178.606 175.800 -0.141 0.000 1.094 9 F CA 0.398 58.329 58.000 -0.114 0.000 1.290 9 F CB -1.117 37.816 39.000 -0.111 0.000 1.017 9 F HN 0.271 nan 8.300 nan 0.000 0.483 10 A N -0.137 122.648 122.820 -0.057 0.000 1.883 10 A HA -0.281 3.922 4.320 -0.194 0.000 0.217 10 A C 2.165 179.708 177.584 -0.070 0.000 1.186 10 A CA 2.045 53.971 52.037 -0.185 0.000 0.624 10 A CB -1.020 17.616 19.000 -0.606 0.000 0.822 10 A HN 0.441 nan 8.150 nan 0.000 0.444 11 E N -0.314 119.835 120.200 -0.085 0.000 2.049 11 E HA -0.279 3.954 4.350 -0.194 0.000 0.198 11 E C 1.990 178.564 176.600 -0.045 0.000 1.007 11 E CA 1.843 58.204 56.400 -0.066 0.000 0.809 11 E CB -0.113 29.537 29.700 -0.084 0.000 0.749 11 E HN 0.552 nan 8.360 nan 0.000 0.450 12 K N 0.273 120.651 120.400 -0.038 0.000 2.103 12 K HA -0.152 4.052 4.320 -0.194 0.000 0.207 12 K C 2.085 178.688 176.600 0.006 0.000 1.048 12 K CA 1.275 57.553 56.287 -0.014 0.000 0.930 12 K CB 0.085 32.589 32.500 0.006 0.000 0.716 12 K HN -0.041 nan 8.250 nan 0.000 0.444 13 K N 0.606 121.016 120.400 0.017 0.000 2.026 13 K HA -0.082 4.121 4.320 -0.194 0.000 0.208 13 K C 2.071 178.674 176.600 0.005 0.000 1.048 13 K CA 1.317 57.615 56.287 0.018 0.000 0.929 13 K CB -0.460 32.056 32.500 0.027 0.000 0.713 13 K HN 0.178 nan 8.250 nan 0.000 0.439 14 L N 0.877 122.097 121.223 -0.005 0.000 2.046 14 L HA -0.163 4.061 4.340 -0.194 0.000 0.208 14 L C 2.237 179.090 176.870 -0.028 0.000 1.077 14 L CA 1.387 56.214 54.840 -0.021 0.000 0.747 14 L CB -0.311 41.722 42.059 -0.043 0.000 0.896 14 L HN 0.147 nan 8.230 nan 0.000 0.432 15 K N 0.222 120.604 120.400 -0.029 0.000 2.365 15 K HA -0.101 4.103 4.320 -0.194 0.000 0.199 15 K C 1.955 178.546 176.600 -0.015 0.000 1.045 15 K CA 0.719 56.989 56.287 -0.028 0.000 0.962 15 K CB -0.007 32.473 32.500 -0.032 0.000 0.759 15 K HN 0.422 nan 8.250 nan 0.000 0.469 16 R N -0.312 120.185 120.500 -0.006 0.000 2.297 16 R HA 0.088 4.312 4.340 -0.194 0.000 0.197 16 R C 0.872 177.176 176.300 0.006 0.000 0.943 16 R CA 0.864 56.965 56.100 0.002 0.000 1.038 16 R CB 0.189 30.493 30.300 0.007 0.000 0.957 16 R HN 0.116 nan 8.270 nan 0.000 0.484 17 G N 0.556 109.358 108.800 0.004 0.000 2.154 17 G HA2 -0.198 3.646 3.960 -0.194 0.000 0.186 17 G HA3 -0.198 3.646 3.960 -0.194 0.000 0.186 17 G C -0.111 174.803 174.900 0.024 0.000 1.000 17 G CA -0.139 44.967 45.100 0.010 0.000 0.664 17 G HN 0.127 nan 8.290 nan 0.000 0.513 18 V N 1.134 121.061 119.914 0.022 0.000 2.508 18 V HA 0.243 4.246 4.120 -0.194 0.000 0.281 18 V C 1.425 177.541 176.094 0.038 0.000 1.041 18 V CA 0.777 63.096 62.300 0.033 0.000 1.016 18 V CB 1.435 33.267 31.823 0.015 0.000 0.984 18 V HN 0.490 nan 8.190 nan 0.000 0.478 19 Q N 2.868 122.725 119.800 0.094 0.000 2.297 19 Q HA 0.152 4.376 4.340 -0.194 0.000 0.203 19 Q C 0.695 176.746 176.000 0.085 0.000 0.931 19 Q CA -0.045 55.848 55.803 0.150 0.000 0.885 19 Q CB 0.336 29.243 28.738 0.281 0.000 0.991 19 Q HN 0.675 nan 8.270 nan 0.000 0.498 20 L N 2.010 123.185 121.223 -0.080 0.000 2.462 20 L HA 0.102 4.326 4.340 -0.194 0.000 0.272 20 L C -0.904 175.704 176.870 -0.437 0.000 1.166 20 L CA 0.340 54.795 54.840 -0.642 0.000 0.880 20 L CB 0.368 42.056 42.059 -0.618 0.000 1.142 20 L HN 0.017 nan 8.230 nan 0.000 0.473 21 L N 5.480 126.360 121.223 -0.572 0.000 2.268 21 L HA 0.378 4.602 4.340 -0.194 0.000 0.289 21 L C 0.430 177.107 176.870 -0.321 0.000 1.064 21 L CA -0.266 54.344 54.840 -0.382 0.000 0.824 21 L CB 0.586 42.253 42.059 -0.653 0.000 1.202 21 L HN 0.623 nan 8.230 nan 0.000 0.433 22 S N 0.538 116.177 115.700 -0.102 0.000 2.565 22 S HA 0.073 4.426 4.470 -0.194 0.000 0.274 22 S C 1.283 175.903 174.600 0.032 0.000 1.309 22 S CA -0.309 57.842 58.200 -0.081 0.000 1.043 22 S CB 1.724 64.888 63.200 -0.060 0.000 0.939 22 S HN 0.832 nan 8.310 nan 0.000 0.504 23 S N 4.100 119.785 115.700 -0.024 0.000 2.383 23 S HA -0.215 4.139 4.470 -0.194 0.000 0.229 23 S C 1.705 176.332 174.600 0.044 0.000 1.030 23 S CA 0.999 59.210 58.200 0.019 0.000 1.002 23 S CB -0.345 62.842 63.200 -0.022 0.000 0.829 23 S HN 0.665 nan 8.310 nan 0.000 0.467 24 R N 1.466 121.963 120.500 -0.004 0.000 2.153 24 R HA -0.110 4.114 4.340 -0.194 0.000 0.252 24 R C 1.529 177.797 176.300 -0.053 0.000 1.158 24 R CA 1.972 58.046 56.100 -0.043 0.000 0.975 24 R CB -0.456 29.794 30.300 -0.083 0.000 0.871 24 R HN 0.502 nan 8.270 nan 0.000 0.450 25 D N -1.678 118.704 120.400 -0.030 0.000 2.349 25 D HA -0.037 4.487 4.640 -0.194 0.000 0.215 25 D C -0.206 175.870 176.300 -0.373 0.000 1.016 25 D CA 0.907 54.814 54.000 -0.155 0.000 0.870 25 D CB 0.380 41.092 40.800 -0.146 0.000 0.917 25 D HN 0.280 nan 8.370 nan 0.000 0.524 26 Y N -0.094 120.184 120.300 -0.038 0.000 2.473 26 Y HA 0.216 4.651 4.550 -0.192 0.000 0.345 26 Y C -1.640 174.242 175.900 -0.031 0.000 0.932 26 Y CA -1.460 56.619 58.100 -0.034 0.000 1.124 26 Y CB 1.254 39.679 38.460 -0.058 0.000 1.162 26 Y HN -0.081 nan 8.280 nan 0.000 0.629 27 P HA -0.128 nan 4.420 nan 0.000 0.230 27 P C 0.815 178.136 177.300 0.035 0.000 1.158 27 P CA 1.152 64.271 63.100 0.032 0.000 0.769 27 P CB 0.354 32.056 31.700 0.005 0.000 0.807 28 N N 0.077 118.805 118.700 0.048 0.000 2.461 28 N HA -0.047 4.576 4.740 -0.194 0.000 0.188 28 N C 0.194 175.730 175.510 0.045 0.000 1.134 28 N CA -0.060 53.014 53.050 0.040 0.000 0.878 28 N CB -0.337 38.173 38.487 0.038 0.000 0.972 28 N HN 0.135 nan 8.380 nan 0.000 0.456 29 L N 2.807 124.061 121.223 0.053 0.000 2.261 29 L HA 0.245 4.468 4.340 -0.194 0.000 0.289 29 L C -0.255 176.630 176.870 0.024 0.000 1.059 29 L CA -0.333 54.535 54.840 0.047 0.000 0.816 29 L CB 0.879 42.971 42.059 0.055 0.000 1.191 29 L HN 0.128 nan 8.230 nan 0.000 0.431 30 N N 4.742 123.455 118.700 0.021 0.000 2.338 30 N HA 0.260 4.883 4.740 -0.194 0.000 0.251 30 N C -0.989 174.529 175.510 0.013 0.000 1.199 30 N CA -0.241 52.819 53.050 0.016 0.000 0.879 30 N CB -0.040 38.457 38.487 0.017 0.000 1.159 30 N HN 0.394 nan 8.380 nan 0.000 0.514 31 L N -0.876 120.352 121.223 0.008 0.000 2.370 31 L HA 0.659 4.883 4.340 -0.194 0.000 0.266 31 L C -1.011 175.853 176.870 -0.011 0.000 1.002 31 L CA -0.841 54.000 54.840 0.002 0.000 0.818 31 L CB 2.104 44.164 42.059 0.001 0.000 1.325 31 L HN -0.060 nan 8.230 nan 0.000 0.418 32 D N 0.380 120.777 120.400 -0.004 0.000 2.622 32 D HA 0.269 4.792 4.640 -0.194 0.000 0.255 32 D C -0.983 175.325 176.300 0.014 0.000 1.246 32 D CA -0.400 53.596 54.000 -0.005 0.000 0.795 32 D CB 1.493 42.301 40.800 0.013 0.000 1.369 32 D HN 0.435 nan 8.370 nan 0.000 0.425 33 N N 1.285 119.999 118.700 0.022 0.000 2.667 33 N HA -0.224 4.400 4.740 -0.194 0.000 0.263 33 N C -1.173 174.354 175.510 0.027 0.000 1.038 33 N CA 1.554 54.660 53.050 0.094 0.000 0.749 33 N CB -0.900 37.714 38.487 0.211 0.000 0.892 33 N HN 0.566 nan 8.380 nan 0.000 0.546 34 Q N -3.500 116.137 119.800 -0.272 0.000 2.702 34 Q HA 0.563 4.787 4.340 -0.194 0.000 0.289 34 Q C -1.518 174.285 176.000 -0.329 0.000 0.923 34 Q CA -1.096 54.579 55.803 -0.213 0.000 0.787 34 Q CB 0.916 29.646 28.738 -0.013 0.000 1.476 34 Q HN -0.069 nan 8.270 nan 0.000 0.402 35 V N 1.529 121.348 119.914 -0.157 0.000 2.509 35 V HA 0.622 4.625 4.120 -0.194 0.000 0.284 35 V C 0.218 176.306 176.094 -0.009 0.000 1.047 35 V CA -0.247 62.016 62.300 -0.063 0.000 0.952 35 V CB 1.038 32.889 31.823 0.046 0.000 0.988 35 V HN 0.630 nan 8.190 nan 0.000 0.469 36 V N 2.476 122.390 119.914 0.001 0.000 3.102 36 V HA 0.670 4.673 4.120 -0.194 0.000 0.312 36 V C -0.974 175.168 176.094 0.080 0.000 1.135 36 V CA -0.900 61.422 62.300 0.037 0.000 1.022 36 V CB 2.370 34.202 31.823 0.015 0.000 1.056 36 V HN 0.750 nan 8.190 nan 0.000 0.436 37 Q N 2.114 122.005 119.800 0.152 0.000 2.333 37 Q HA 0.608 4.831 4.340 -0.194 0.000 0.265 37 Q C -1.283 174.850 176.000 0.220 0.000 0.989 37 Q CA -0.426 55.522 55.803 0.241 0.000 0.842 37 Q CB 2.408 31.376 28.738 0.383 0.000 1.262 37 Q HN 0.732 nan 8.270 nan 0.000 0.451 38 L N 2.723 123.961 121.223 0.026 0.000 2.312 38 L HA 0.476 4.700 4.340 -0.194 0.000 0.281 38 L C -0.661 176.126 176.870 -0.139 0.000 1.070 38 L CA -0.586 54.259 54.840 0.009 0.000 0.805 38 L CB 0.280 42.308 42.059 -0.052 0.000 1.174 38 L HN 0.514 nan 8.230 nan 0.000 0.434 39 Y N 0.157 120.477 120.300 0.033 0.000 2.536 39 Y HA 0.347 4.780 4.550 -0.195 0.000 0.347 39 Y C 0.697 176.600 175.900 0.004 0.000 1.000 39 Y CA -0.597 57.526 58.100 0.037 0.000 1.051 39 Y CB 2.350 40.856 38.460 0.077 0.000 1.259 39 Y HN 0.710 nan 8.280 nan 0.000 0.468 40 S N -0.194 115.592 115.700 0.143 0.000 2.625 40 S HA -0.018 4.336 4.470 -0.194 0.000 0.258 40 S C 1.006 175.645 174.600 0.065 0.000 1.256 40 S CA 0.064 58.301 58.200 0.061 0.000 0.983 40 S CB 0.370 63.586 63.200 0.026 0.000 1.032 40 S HN 0.854 nan 8.310 nan 0.000 0.572 41 D N 0.130 120.539 120.400 0.016 0.000 2.178 41 D HA -0.011 4.513 4.640 -0.194 0.000 0.202 41 D C 1.270 177.577 176.300 0.012 0.000 0.974 41 D CA 1.374 55.374 54.000 -0.000 0.000 0.841 41 D CB -0.149 40.633 40.800 -0.030 0.000 0.953 41 D HN 0.667 nan 8.370 nan 0.000 0.478 42 A N 0.235 123.070 122.820 0.026 0.000 2.574 42 A HA 0.201 4.404 4.320 -0.194 0.000 0.283 42 A C -0.180 177.440 177.584 0.060 0.000 1.270 42 A CA -0.118 51.936 52.037 0.029 0.000 0.945 42 A CB 0.441 19.451 19.000 0.017 0.000 1.127 42 A HN 0.089 nan 8.150 nan 0.000 0.522 43 D N -2.587 117.873 120.400 0.101 0.000 3.051 43 D HA -0.187 4.337 4.640 -0.194 0.000 0.218 43 D C 0.177 176.658 176.300 0.303 0.000 1.129 43 D CA 1.265 55.359 54.000 0.157 0.000 0.868 43 D CB -2.536 38.291 40.800 0.046 0.000 1.100 43 D HN 0.864 nan 8.370 nan 0.000 0.429 44 I N -0.273 120.454 120.570 0.262 0.000 2.428 44 I HA 0.635 4.689 4.170 -0.194 0.000 0.296 44 I C 0.475 176.688 176.117 0.160 0.000 0.985 44 I CA -0.992 60.443 61.300 0.224 0.000 1.260 44 I CB 0.760 38.819 38.000 0.098 0.000 1.389 44 I HN 0.059 nan 8.210 nan 0.000 0.484 45 F N 5.307 125.162 119.950 -0.158 0.000 2.467 45 F HA 0.531 4.940 4.527 -0.196 0.000 0.362 45 F C 0.746 176.354 175.800 -0.320 0.000 1.090 45 F CA -0.325 57.320 58.000 -0.591 0.000 1.202 45 F CB 0.911 39.641 39.000 -0.449 0.000 1.113 45 F HN 0.498 nan 8.300 nan 0.000 0.541 46 L N 4.763 125.396 121.223 -0.983 0.000 2.537 46 L HA 0.474 4.698 4.340 -0.194 0.000 0.224 46 L C 0.943 177.249 176.870 -0.939 0.000 1.065 46 L CA 0.408 54.819 54.840 -0.714 0.000 0.860 46 L CB -0.192 41.648 42.059 -0.366 0.000 1.086 46 L HN 0.879 nan 8.230 nan 0.000 0.482 47 G N -0.659 107.236 108.800 -1.509 0.000 2.352 47 G HA2 0.092 3.935 3.960 -0.194 0.000 0.302 47 G HA3 0.092 3.935 3.960 -0.194 0.000 0.302 47 G C -1.154 173.517 174.900 -0.381 0.000 1.370 47 G CA -0.833 43.717 45.100 -0.918 0.000 0.918 47 G HN -0.243 nan 8.290 nan 0.000 0.610 48 T N 0.468 114.996 114.554 -0.043 0.000 2.799 48 T HA 0.801 5.035 4.350 -0.194 0.000 0.286 48 T C 0.480 175.175 174.700 -0.008 0.000 0.973 48 T CA 0.650 62.779 62.100 0.049 0.000 1.035 48 T CB 1.400 70.314 68.868 0.077 0.000 0.932 48 T HN 1.681 nan 8.240 nan 0.000 0.469 49 A N 2.524 125.338 122.820 -0.011 0.000 2.524 49 A HA 0.909 5.113 4.320 -0.194 0.000 0.286 49 A C -1.709 175.874 177.584 -0.001 0.000 1.203 49 A CA -1.024 50.989 52.037 -0.040 0.000 0.736 49 A CB 1.291 20.213 19.000 -0.131 0.000 1.322 49 A HN 0.899 nan 8.150 nan 0.000 0.424 50 Y N -1.337 118.873 120.300 -0.149 0.000 2.576 50 Y HA 0.818 5.259 4.550 -0.183 0.000 0.346 50 Y C -1.506 174.216 175.900 -0.296 0.000 1.018 50 Y CA -1.486 56.428 58.100 -0.310 0.000 1.050 50 Y CB 1.205 39.385 38.460 -0.468 0.000 1.280 50 Y HN 0.515 nan 8.280 nan 0.000 0.474 51 L N 3.387 124.502 121.223 -0.181 0.000 2.322 51 L HA 0.748 4.972 4.340 -0.194 0.000 0.281 51 L C -0.333 176.520 176.870 -0.029 0.000 1.014 51 L CA -0.716 54.010 54.840 -0.190 0.000 0.815 51 L CB 1.801 43.760 42.059 -0.166 0.000 1.247 51 L HN 0.833 nan 8.230 nan 0.000 0.421 52 S N 1.876 117.569 115.700 -0.012 0.000 2.556 52 S HA 0.321 4.675 4.470 -0.194 0.000 0.280 52 S C -1.261 173.360 174.600 0.035 0.000 1.141 52 S CA -0.871 57.393 58.200 0.106 0.000 0.883 52 S CB 1.443 64.854 63.200 0.352 0.000 1.103 52 S HN 0.540 nan 8.310 nan 0.000 0.453 53 K N 2.389 122.813 120.400 0.040 0.000 2.379 53 K HA 0.271 4.474 4.320 -0.194 0.000 0.284 53 K C -0.143 176.505 176.600 0.081 0.000 1.044 53 K CA 0.022 56.326 56.287 0.028 0.000 0.974 53 K CB 0.619 33.140 32.500 0.036 0.000 0.962 53 K HN 0.493 nan 8.250 nan 0.000 0.474 54 Q N 3.893 123.728 119.800 0.059 0.000 2.709 54 Q HA 0.080 4.303 4.340 -0.194 0.000 0.232 54 Q C -0.881 175.166 176.000 0.079 0.000 0.856 54 Q CA -0.198 55.687 55.803 0.137 0.000 0.788 54 Q CB 0.371 29.253 28.738 0.240 0.000 1.386 54 Q HN 0.813 nan 8.270 nan 0.000 0.453 55 N N 1.804 120.558 118.700 0.091 0.000 1.276 55 N HA -0.347 4.276 4.740 -0.194 0.000 0.137 55 N C 0.008 175.516 175.510 -0.003 0.000 0.642 55 N CA 2.393 55.471 53.050 0.046 0.000 0.986 55 N CB -0.446 38.075 38.487 0.057 0.000 1.277 55 N HN 0.586 nan 8.380 nan 0.000 0.495 56 K N 0.879 121.261 120.400 -0.030 0.000 2.487 56 K HA 0.202 4.406 4.320 -0.194 0.000 0.192 56 K C 0.732 177.268 176.600 -0.106 0.000 1.027 56 K CA 0.576 56.828 56.287 -0.058 0.000 1.054 56 K CB 0.088 32.555 32.500 -0.055 0.000 0.824 56 K HN 0.427 nan 8.250 nan 0.000 0.510 57 G N -0.168 108.540 108.800 -0.154 0.000 2.434 57 G HA2 0.323 4.167 3.960 -0.194 0.000 0.330 57 G HA3 0.323 4.167 3.960 -0.194 0.000 0.330 57 G C 0.529 175.289 174.900 -0.233 0.000 1.155 57 G CA -0.641 44.298 45.100 -0.268 0.000 0.917 57 G HN 0.028 nan 8.290 nan 0.000 0.493 58 V N -1.473 118.258 119.914 -0.305 0.000 3.578 58 V HA 0.688 4.691 4.120 -0.194 0.000 0.290 58 V C 0.898 176.767 176.094 -0.376 0.000 1.376 58 V CA 0.751 62.883 62.300 -0.278 0.000 1.083 58 V CB -0.489 31.179 31.823 -0.259 0.000 0.911 58 V HN 1.489 nan 8.190 nan 0.000 0.433 59 G N -1.021 107.446 108.800 -0.554 0.000 2.323 59 G HA2 0.391 4.234 3.960 -0.194 0.000 0.291 59 G HA3 0.391 4.234 3.960 -0.194 0.000 0.291 59 G C -2.490 171.867 174.900 -0.905 0.000 1.278 59 G CA -0.547 44.157 45.100 -0.661 0.000 0.860 59 G HN 0.252 nan 8.290 nan 0.000 0.504 60 W N -0.808 119.999 121.300 -0.822 0.000 3.138 60 W HA 0.626 5.171 4.660 -0.192 0.000 0.331 60 W C -0.370 175.874 176.519 -0.460 0.000 1.166 60 W CA -0.779 56.206 57.345 -0.600 0.000 1.212 60 W CB 2.028 31.088 29.460 -0.666 0.000 1.399 60 W HN 0.520 nan 8.180 nan 0.000 0.514 61 L N 3.758 124.969 121.223 -0.019 0.000 2.455 61 L HA 0.242 4.465 4.340 -0.194 0.000 0.272 61 L C 0.191 177.090 176.870 0.050 0.000 1.174 61 L CA 0.873 55.705 54.840 -0.014 0.000 0.869 61 L CB 0.321 42.374 42.059 -0.011 0.000 1.130 61 L HN 0.671 nan 8.230 nan 0.000 0.474 62 I N 1.607 122.212 120.570 0.059 0.000 2.947 62 I HA 0.150 4.204 4.170 -0.194 0.000 0.263 62 I C 0.535 176.729 176.117 0.128 0.000 1.130 62 I CA 0.397 61.786 61.300 0.148 0.000 1.448 62 I CB 0.349 38.434 38.000 0.141 0.000 1.222 62 I HN 0.674 nan 8.210 nan 0.000 0.453 63 S N -0.548 115.184 115.700 0.054 0.000 2.543 63 S HA 0.333 4.686 4.470 -0.194 0.000 0.274 63 S C -2.290 172.304 174.600 -0.010 0.000 1.149 63 S CA -0.979 57.252 58.200 0.051 0.000 0.866 63 S CB 1.757 65.012 63.200 0.091 0.000 1.111 63 S HN -0.167 nan 8.310 nan 0.000 0.457 64 P HA 0.044 nan 4.420 nan 0.000 0.229 64 P C -0.202 177.090 177.300 -0.013 0.000 1.160 64 P CA 0.600 63.640 63.100 -0.100 0.000 0.777 64 P CB 0.099 31.762 31.700 -0.062 0.000 0.814 65 K N 0.918 121.391 120.400 0.121 0.000 2.098 65 K HA 0.225 4.428 4.320 -0.194 0.000 0.257 65 K C 0.327 177.138 176.600 0.352 0.000 0.999 65 K CA -0.778 55.668 56.287 0.264 0.000 0.924 65 K CB 1.155 33.742 32.500 0.144 0.000 1.028 65 K HN -0.124 nan 8.250 nan 0.000 0.466 66 K N 2.079 122.637 120.400 0.263 0.000 2.338 66 K HA 0.122 4.325 4.320 -0.194 0.000 0.290 66 K C -0.445 176.172 176.600 0.027 0.000 1.069 66 K CA -0.327 55.996 56.287 0.060 0.000 0.941 66 K CB 0.182 32.470 32.500 -0.353 0.000 1.023 66 K HN 0.449 nan 8.250 nan 0.000 0.477 67 V N 0.204 120.130 119.914 0.019 0.000 3.040 67 V HA 0.547 4.550 4.120 -0.194 0.000 0.312 67 V C -0.690 175.348 176.094 -0.093 0.000 1.115 67 V CA -0.945 61.325 62.300 -0.050 0.000 0.998 67 V CB 2.093 33.838 31.823 -0.129 0.000 1.042 67 V HN 0.584 nan 8.190 nan 0.000 0.433 68 S N 3.384 119.030 115.700 -0.090 0.000 2.438 68 S HA 0.604 4.957 4.470 -0.194 0.000 0.293 68 S C -0.440 174.060 174.600 -0.168 0.000 1.141 68 S CA -0.309 57.844 58.200 -0.079 0.000 1.080 68 S CB 1.018 64.208 63.200 -0.017 0.000 0.978 68 S HN 0.828 nan 8.310 nan 0.000 0.479 69 L N 5.547 126.681 121.223 -0.149 0.000 2.325 69 L HA 0.402 4.626 4.340 -0.194 0.000 0.284 69 L C -0.184 176.692 176.870 0.010 0.000 1.089 69 L CA 0.427 55.175 54.840 -0.152 0.000 0.836 69 L CB -0.887 41.163 42.059 -0.015 0.000 1.184 69 L HN 0.840 nan 8.230 nan 0.000 0.444 70 N N 2.338 121.063 118.700 0.041 0.000 3.344 70 N HA 0.151 4.774 4.740 -0.194 0.000 0.296 70 N C 0.083 175.717 175.510 0.207 0.000 1.571 70 N CA -0.369 52.753 53.050 0.120 0.000 0.844 70 N CB 0.608 39.139 38.487 0.074 0.000 1.718 70 N HN 0.011 nan 8.380 nan 0.000 0.589 71 V N 0.022 120.047 119.914 0.185 0.000 2.427 71 V HA -0.165 3.838 4.120 -0.194 0.000 0.248 71 V C 1.576 177.776 176.094 0.177 0.000 1.051 71 V CA 2.708 65.142 62.300 0.223 0.000 1.048 71 V CB -1.064 30.833 31.823 0.122 0.000 0.666 71 V HN 0.823 nan 8.190 nan 0.000 0.456 72 T N -0.733 113.888 114.554 0.112 0.000 2.759 72 T HA -0.235 3.999 4.350 -0.194 0.000 0.269 72 T C 1.620 176.342 174.700 0.037 0.000 1.042 72 T CA 2.168 64.312 62.100 0.073 0.000 1.140 72 T CB -0.445 68.459 68.868 0.061 0.000 0.864 72 T HN 0.687 nan 8.240 nan 0.000 0.455 73 Y N 0.832 121.073 120.300 -0.098 0.000 2.181 73 Y HA -0.130 4.300 4.550 -0.199 0.000 0.288 73 Y C 1.763 177.434 175.900 -0.381 0.000 1.146 73 Y CA 1.177 59.128 58.100 -0.250 0.000 1.164 73 Y CB -0.460 37.785 38.460 -0.359 0.000 0.982 73 Y HN 0.182 nan 8.280 nan 0.000 0.515 74 F N -0.651 119.217 119.950 -0.137 0.000 2.293 74 F HA -0.153 4.272 4.527 -0.170 0.000 0.300 74 F C 2.149 177.730 175.800 -0.365 0.000 1.086 74 F CA 1.121 58.876 58.000 -0.409 0.000 1.375 74 F CB -0.625 38.199 39.000 -0.294 0.000 1.045 74 F HN 0.028 nan 8.300 nan 0.000 0.516 75 I N -0.197 120.391 120.570 0.030 0.000 2.252 75 I HA -0.293 3.760 4.170 -0.194 0.000 0.245 75 I C 2.438 178.568 176.117 0.023 0.000 1.102 75 I CA 1.347 62.706 61.300 0.098 0.000 1.385 75 I CB -0.327 37.729 38.000 0.094 0.000 1.064 75 I HN 0.003 nan 8.210 nan 0.000 0.414 76 K N 0.383 120.726 120.400 -0.094 0.000 2.026 76 K HA -0.209 3.994 4.320 -0.194 0.000 0.208 76 K C 2.066 178.638 176.600 -0.046 0.000 1.048 76 K CA 1.351 57.593 56.287 -0.075 0.000 0.929 76 K CB -0.151 32.208 32.500 -0.236 0.000 0.713 76 K HN 0.028 nan 8.250 nan 0.000 0.439 77 L N 0.207 121.247 121.223 -0.306 0.000 1.997 77 L HA -0.204 4.019 4.340 -0.194 0.000 0.216 77 L C 2.006 178.939 176.870 0.104 0.000 1.074 77 L CA 1.849 56.549 54.840 -0.232 0.000 0.763 77 L CB -0.760 40.984 42.059 -0.525 0.000 0.890 77 L HN 0.173 nan 8.230 nan 0.000 0.434 78 F N -0.958 119.148 119.950 0.259 0.000 2.416 78 F HA -0.037 4.367 4.527 -0.205 0.000 0.296 78 F C 2.508 178.450 175.800 0.237 0.000 1.099 78 F CA 0.311 58.503 58.000 0.320 0.000 1.427 78 F CB -0.931 38.246 39.000 0.295 0.000 1.079 78 F HN 0.214 nan 8.300 nan 0.000 0.536 79 Q N -1.086 118.897 119.800 0.304 0.000 2.050 79 Q HA -0.241 3.983 4.340 -0.194 0.000 0.202 79 Q C 2.099 178.221 176.000 0.204 0.000 0.980 79 Q CA 2.020 57.927 55.803 0.174 0.000 0.840 79 Q CB -0.572 28.228 28.738 0.102 0.000 0.898 79 Q HN 0.443 nan 8.270 nan 0.000 0.424 80 W N 1.101 122.455 121.300 0.092 0.000 2.335 80 W HA -0.225 4.317 4.660 -0.197 0.000 0.311 80 W C 2.921 179.524 176.519 0.141 0.000 1.213 80 W CA 2.080 59.477 57.345 0.088 0.000 1.274 80 W CB -0.514 28.981 29.460 0.059 0.000 1.148 80 W HN 0.222 nan 8.180 nan 0.000 0.498 81 S N -0.082 115.915 115.700 0.494 0.000 2.383 81 S HA -0.245 4.109 4.470 -0.194 0.000 0.227 81 S C 1.849 176.678 174.600 0.381 0.000 1.026 81 S CA 1.484 59.941 58.200 0.429 0.000 0.981 81 S CB -0.648 62.905 63.200 0.588 0.000 0.818 81 S HN 0.380 nan 8.310 nan 0.000 0.472 82 K N 1.382 122.008 120.400 0.377 0.000 2.057 82 K HA -0.177 4.026 4.320 -0.194 0.000 0.206 82 K C 1.863 178.565 176.600 0.169 0.000 1.050 82 K CA 1.796 58.253 56.287 0.284 0.000 0.935 82 K CB -0.497 32.019 32.500 0.026 0.000 0.715 82 K HN 0.452 nan 8.250 nan 0.000 0.439 83 D N 0.298 120.757 120.400 0.099 0.000 2.264 83 D HA -0.091 4.433 4.640 -0.194 0.000 0.208 83 D C 1.253 177.581 176.300 0.045 0.000 0.966 83 D CA 0.985 54.993 54.000 0.014 0.000 0.864 83 D CB 0.278 41.011 40.800 -0.113 0.000 0.933 83 D HN 0.197 nan 8.370 nan 0.000 0.499 84 K N -0.348 120.122 120.400 0.117 0.000 2.439 84 K HA 0.048 4.252 4.320 -0.194 0.000 0.197 84 K C 1.199 177.912 176.600 0.187 0.000 1.041 84 K CA 0.486 56.855 56.287 0.137 0.000 0.970 84 K CB 0.259 32.864 32.500 0.176 0.000 0.773 84 K HN 0.121 nan 8.250 nan 0.000 0.479 85 R N 0.214 120.854 120.500 0.232 0.000 2.577 85 R HA 0.156 4.379 4.340 -0.194 0.000 0.344 85 R C 1.131 177.612 176.300 0.303 0.000 1.037 85 R CA -0.149 56.171 56.100 0.366 0.000 1.102 85 R CB 0.418 30.954 30.300 0.394 0.000 1.313 85 R HN 0.025 nan 8.270 nan 0.000 0.561 86 K N 0.823 121.319 120.400 0.161 0.000 2.074 86 K HA -0.166 4.038 4.320 -0.194 0.000 0.209 86 K C 1.199 177.840 176.600 0.069 0.000 1.048 86 K CA 1.585 57.928 56.287 0.092 0.000 0.926 86 K CB 0.022 32.535 32.500 0.021 0.000 0.713 86 K HN 0.131 nan 8.250 nan 0.000 0.444 87 N N 0.466 119.163 118.700 -0.005 0.000 2.142 87 N HA -0.115 4.508 4.740 -0.194 0.000 0.186 87 N C 1.621 177.011 175.510 -0.201 0.000 1.023 87 N CA 1.153 54.135 53.050 -0.113 0.000 0.852 87 N CB -0.486 37.861 38.487 -0.234 0.000 0.998 87 N HN 0.089 nan 8.380 nan 0.000 0.424 88 F N 1.310 121.169 119.950 -0.151 0.000 2.120 88 F HA -0.153 4.259 4.527 -0.192 0.000 0.300 88 F C 2.357 178.037 175.800 -0.200 0.000 1.095 88 F CA 1.245 59.011 58.000 -0.389 0.000 1.249 88 F CB -0.676 37.753 39.000 -0.952 0.000 0.995 88 F HN 0.057 nan 8.300 nan 0.000 0.480 89 A N -1.604 121.308 122.820 0.153 0.000 2.016 89 A HA -0.178 4.026 4.320 -0.194 0.000 0.217 89 A C 1.852 179.522 177.584 0.144 0.000 1.162 89 A CA 1.636 53.786 52.037 0.188 0.000 0.662 89 A CB -0.920 18.206 19.000 0.211 0.000 0.812 89 A HN 0.508 nan 8.150 nan 0.000 0.450 90 H N -0.649 118.424 119.070 0.005 0.000 2.465 90 H HA 0.259 4.698 4.556 -0.195 0.000 0.289 90 H C 0.807 176.122 175.328 -0.021 0.000 1.022 90 H CA 1.010 57.050 56.048 -0.013 0.000 1.340 90 H CB -0.063 29.680 29.762 -0.031 0.000 1.437 90 H HN 0.333 nan 8.280 nan 0.000 0.539 91 S N 0.223 115.837 115.700 -0.144 0.000 2.537 91 S HA 0.178 4.531 4.470 -0.194 0.000 0.275 91 S C 0.673 175.221 174.600 -0.086 0.000 1.272 91 S CA -0.649 57.447 58.200 -0.174 0.000 1.050 91 S CB 0.518 63.636 63.200 -0.137 0.000 0.961 91 S HN 0.331 nan 8.310 nan 0.000 0.496 92 K N 3.900 124.254 120.400 -0.077 0.000 2.353 92 K HA 0.236 4.440 4.320 -0.194 0.000 0.195 92 K C 1.427 178.038 176.600 0.020 0.000 1.031 92 K CA 0.240 56.517 56.287 -0.017 0.000 1.079 92 K CB -0.072 32.409 32.500 -0.032 0.000 0.857 92 K HN 0.581 nan 8.250 nan 0.000 0.535 93 L N 0.713 121.940 121.223 0.007 0.000 2.275 93 L HA -0.020 4.204 4.340 -0.194 0.000 0.215 93 L C 0.245 177.158 176.870 0.071 0.000 1.119 93 L CA 0.933 55.791 54.840 0.030 0.000 0.790 93 L CB -0.290 41.776 42.059 0.012 0.000 0.919 93 L HN -0.065 nan 8.230 nan 0.000 0.443 94 T N -0.613 113.996 114.554 0.092 0.000 2.906 94 T HA 0.247 4.481 4.350 -0.194 0.000 0.302 94 T C 0.767 175.606 174.700 0.230 0.000 1.002 94 T CA -0.337 61.855 62.100 0.154 0.000 0.988 94 T CB 1.625 70.589 68.868 0.160 0.000 0.972 94 T HN 0.160 nan 8.240 nan 0.000 0.447 95 T N -0.662 114.034 114.554 0.237 0.000 3.044 95 T HA 0.577 4.811 4.350 -0.194 0.000 0.260 95 T C 0.533 175.374 174.700 0.236 0.000 1.019 95 T CA -0.352 61.915 62.100 0.278 0.000 0.921 95 T CB 0.407 69.403 68.868 0.214 0.000 1.053 95 T HN 0.579 nan 8.240 nan 0.000 0.533 96 A N 1.328 124.252 122.820 0.173 0.000 2.332 96 A HA 0.787 4.990 4.320 -0.194 0.000 0.300 96 A C -0.949 176.594 177.584 -0.068 0.000 1.153 96 A CA -1.058 50.901 52.037 -0.130 0.000 0.764 96 A CB 0.745 19.562 19.000 -0.305 0.000 1.174 96 A HN 0.678 nan 8.150 nan 0.000 0.467 97 Y N -0.490 119.624 120.300 -0.310 0.000 2.750 97 Y HA 0.731 5.167 4.550 -0.191 0.000 0.335 97 Y C -0.703 174.947 175.900 -0.417 0.000 1.252 97 Y CA -1.280 56.635 58.100 -0.308 0.000 1.064 97 Y CB 0.856 39.106 38.460 -0.350 0.000 1.321 97 Y HN 0.661 nan 8.280 nan 0.000 0.451 98 R N 1.475 121.730 120.500 -0.408 0.000 2.254 98 R HA 0.510 4.734 4.340 -0.194 0.000 0.318 98 R C -0.388 175.670 176.300 -0.404 0.000 1.031 98 R CA -0.419 55.315 56.100 -0.610 0.000 0.905 98 R CB 0.690 30.287 30.300 -1.171 0.000 1.050 98 R HN 0.977 nan 8.270 nan 0.000 0.456 99 L N 3.976 124.988 121.223 -0.351 0.000 2.375 99 L HA 0.269 4.492 4.340 -0.194 0.000 0.215 99 L C 0.041 176.970 176.870 0.098 0.000 1.108 99 L CA 0.343 55.111 54.840 -0.120 0.000 0.830 99 L CB 0.139 42.063 42.059 -0.225 0.000 0.959 99 L HN 0.522 nan 8.230 nan 0.000 0.457 100 F N -0.274 119.579 119.950 -0.162 0.000 2.639 100 F HA 0.332 4.751 4.527 -0.180 0.000 0.320 100 F C -0.920 174.832 175.800 -0.080 0.000 1.128 100 F CA -0.963 57.031 58.000 -0.009 0.000 1.037 100 F CB 1.261 40.335 39.000 0.123 0.000 1.288 100 F HN -0.284 nan 8.300 nan 0.000 0.463 101 N N 5.311 123.781 118.700 -0.383 0.000 2.791 101 N HA 0.321 4.945 4.740 -0.194 0.000 0.265 101 N C -0.410 174.977 175.510 -0.205 0.000 1.580 101 N CA 0.021 52.951 53.050 -0.200 0.000 0.809 101 N CB 0.404 38.780 38.487 -0.186 0.000 1.178 101 N HN 0.822 nan 8.380 nan 0.000 0.499 102 Q N -0.382 119.386 119.800 -0.053 0.000 1.669 102 Q HA -0.307 3.916 4.340 -0.194 0.000 0.383 102 Q C 0.160 176.014 176.000 -0.244 0.000 0.879 102 Q CA 2.251 57.970 55.803 -0.140 0.000 0.787 102 Q CB -0.964 27.602 28.738 -0.288 0.000 3.896 102 Q HN 0.688 nan 8.270 nan 0.000 0.687 103 D N 0.263 120.459 120.400 -0.340 0.000 2.310 103 D HA -0.033 4.490 4.640 -0.194 0.000 0.212 103 D C 1.649 177.885 176.300 -0.107 0.000 0.965 103 D CA 1.382 55.261 54.000 -0.202 0.000 0.879 103 D CB -0.848 39.927 40.800 -0.041 0.000 0.921 103 D HN 0.589 nan 8.370 nan 0.000 0.510 104 G N 0.453 109.176 108.800 -0.128 0.000 2.462 104 G HA2 -0.219 3.625 3.960 -0.194 0.000 0.220 104 G HA3 -0.219 3.625 3.960 -0.194 0.000 0.220 104 G C 0.969 175.763 174.900 -0.178 0.000 1.121 104 G CA 0.723 45.755 45.100 -0.113 0.000 0.758 104 G HN 0.264 nan 8.290 nan 0.000 0.559 105 D N -0.340 119.856 120.400 -0.341 0.000 2.623 105 D HA 0.263 4.787 4.640 -0.194 0.000 0.252 105 D C 0.679 176.885 176.300 -0.156 0.000 1.294 105 D CA 0.099 53.852 54.000 -0.412 0.000 0.824 105 D CB 0.534 40.682 40.800 -1.086 0.000 1.070 105 D HN 0.107 nan 8.370 nan 0.000 0.487 106 S N 0.125 115.791 115.700 -0.056 0.000 3.586 106 S HA -0.256 4.097 4.470 -0.194 0.000 0.309 106 S C -0.055 174.722 174.600 0.296 0.000 1.195 106 S CA 0.337 58.580 58.200 0.072 0.000 0.895 106 S CB -1.796 61.414 63.200 0.016 0.000 0.983 106 S HN 0.485 nan 8.310 nan 0.000 0.563 107 F N 1.152 121.192 119.950 0.150 0.000 3.228 107 F HA 0.517 4.930 4.527 -0.190 0.000 0.385 107 F C 0.447 176.242 175.800 -0.009 0.000 1.247 107 F CA -0.035 58.107 58.000 0.237 0.000 1.211 107 F CB 0.276 39.567 39.000 0.485 0.000 1.719 107 F HN 0.132 nan 8.300 nan 0.000 0.630 108 G N 1.648 109.891 108.800 -0.927 0.000 2.554 108 G HA2 0.399 4.242 3.960 -0.194 0.000 0.238 108 G HA3 0.399 4.242 3.960 -0.194 0.000 0.238 108 G C 0.926 175.195 174.900 -1.052 0.000 1.259 108 G CA 0.390 44.336 45.100 -1.925 0.000 0.843 108 G HN 1.766 nan 8.290 nan 0.000 0.582 109 G N -1.306 107.204 108.800 -0.483 0.000 2.176 109 G HA2 -0.114 3.730 3.960 -0.194 0.000 0.232 109 G HA3 -0.114 3.730 3.960 -0.194 0.000 0.232 109 G C 0.065 175.250 174.900 0.475 0.000 0.986 109 G CA 0.358 45.587 45.100 0.216 0.000 0.643 109 G HN 1.520 nan 8.290 nan 0.000 0.522 110 V N 1.523 121.691 119.914 0.423 0.000 2.577 110 V HA 0.788 4.791 4.120 -0.194 0.000 0.303 110 V C 0.307 176.651 176.094 0.416 0.000 1.042 110 V CA 0.004 62.606 62.300 0.503 0.000 0.872 110 V CB 1.814 33.970 31.823 0.555 0.000 0.998 110 V HN 0.912 nan 8.190 nan 0.000 0.423 111 T N 2.611 117.341 114.554 0.294 0.000 2.932 111 T HA 0.889 5.122 4.350 -0.194 0.000 0.289 111 T C -0.832 173.813 174.700 -0.091 0.000 1.039 111 T CA -0.698 61.504 62.100 0.171 0.000 1.024 111 T CB 1.960 70.914 68.868 0.143 0.000 1.090 111 T HN 0.416 nan 8.240 nan 0.000 0.496 112 I N 1.568 122.020 120.570 -0.196 0.000 2.571 112 I HA 0.420 4.473 4.170 -0.194 0.000 0.289 112 I C -1.248 174.570 176.117 -0.499 0.000 1.115 112 I CA -0.893 60.077 61.300 -0.550 0.000 1.045 112 I CB 2.286 39.800 38.000 -0.809 0.000 1.238 112 I HN 0.619 nan 8.210 nan 0.000 0.424 113 D N 4.401 124.483 120.400 -0.529 0.000 2.481 113 D HA 0.410 4.934 4.640 -0.194 0.000 0.244 113 D C -0.893 175.097 176.300 -0.517 0.000 1.057 113 D CA -0.172 53.548 54.000 -0.466 0.000 0.848 113 D CB 2.747 43.402 40.800 -0.241 0.000 1.388 113 D HN 0.609 nan 8.370 nan 0.000 0.475 114 C N 1.609 120.527 119.300 -0.636 0.000 2.376 114 C HA 0.692 5.036 4.460 -0.194 0.000 0.335 114 C C -0.837 173.920 174.990 -0.387 0.000 1.229 114 C CA -0.590 58.125 59.018 -0.506 0.000 1.867 114 C CB -0.654 26.811 27.740 -0.460 0.000 2.319 114 C HN 0.573 nan 8.230 nan 0.000 0.515 115 Y N 4.330 124.616 120.300 -0.023 0.000 2.628 115 Y HA 0.548 4.980 4.550 -0.196 0.000 0.354 115 Y C 1.126 177.239 175.900 0.355 0.000 1.061 115 Y CA 0.977 59.169 58.100 0.154 0.000 1.251 115 Y CB 1.176 39.751 38.460 0.192 0.000 1.098 115 Y HN 1.473 nan 8.280 nan 0.000 0.626 116 G N 1.421 110.449 108.800 0.381 0.000 2.565 116 G HA2 -0.354 3.490 3.960 -0.194 0.000 0.295 116 G HA3 -0.354 3.490 3.960 -0.194 0.000 0.295 116 G C 0.693 175.772 174.900 0.299 0.000 1.165 116 G CA 0.637 45.945 45.100 0.348 0.000 0.977 116 G HN 0.471 nan 8.290 nan 0.000 0.546 117 D N 0.896 121.397 120.400 0.167 0.000 2.340 117 D HA 0.283 4.806 4.640 -0.194 0.000 0.220 117 D C 0.443 176.649 176.300 -0.157 0.000 1.039 117 D CA 0.678 54.633 54.000 -0.075 0.000 0.866 117 D CB 0.076 40.656 40.800 -0.367 0.000 0.913 117 D HN 0.177 nan 8.370 nan 0.000 0.523 118 F N 0.311 120.438 119.950 0.295 0.000 2.538 118 F HA 0.329 4.736 4.527 -0.200 0.000 0.325 118 F C 0.410 176.132 175.800 -0.130 0.000 1.066 118 F CA -1.392 56.700 58.000 0.153 0.000 0.946 118 F CB 1.571 40.645 39.000 0.123 0.000 1.199 118 F HN -0.343 nan 8.300 nan 0.000 0.473 119 V N 0.939 120.695 119.914 -0.263 0.000 2.769 119 V HA 0.809 4.813 4.120 -0.194 0.000 0.312 119 V C -1.368 174.531 176.094 -0.324 0.000 1.058 119 V CA -0.957 60.986 62.300 -0.595 0.000 0.952 119 V CB 1.866 33.009 31.823 -1.134 0.000 1.019 119 V HN 0.670 nan 8.190 nan 0.000 0.445 120 L N 3.080 124.057 121.223 -0.410 0.000 2.381 120 L HA 0.744 4.967 4.340 -0.194 0.000 0.274 120 L C -1.200 175.357 176.870 -0.522 0.000 0.988 120 L CA -0.182 54.483 54.840 -0.291 0.000 0.824 120 L CB 1.550 43.524 42.059 -0.141 0.000 1.263 120 L HN 0.671 nan 8.230 nan 0.000 0.410 121 F N 2.415 122.070 119.950 -0.491 0.000 2.450 121 F HA 0.689 5.134 4.527 -0.136 0.000 0.332 121 F C 0.395 175.703 175.800 -0.820 0.000 1.093 121 F CA -0.355 57.191 58.000 -0.757 0.000 1.003 121 F CB 2.214 40.603 39.000 -1.018 0.000 1.151 121 F HN 0.406 nan 8.300 nan 0.000 0.474 122 S N 1.618 116.942 115.700 -0.628 0.000 2.557 122 S HA 0.408 4.761 4.470 -0.194 0.000 0.291 122 S C -1.666 172.697 174.600 -0.396 0.000 1.116 122 S CA -0.835 57.061 58.200 -0.507 0.000 0.992 122 S CB 0.771 63.843 63.200 -0.215 0.000 1.028 122 S HN 0.535 nan 8.310 nan 0.000 0.484 123 W N 2.131 123.530 121.300 0.165 0.000 2.314 123 W HA 0.435 4.994 4.660 -0.169 0.000 0.310 123 W C -0.110 176.599 176.519 0.316 0.000 1.075 123 W CA -0.745 56.794 57.345 0.324 0.000 1.253 123 W CB 0.318 30.047 29.460 0.448 0.000 1.238 123 W HN 0.785 nan 8.180 nan 0.000 0.440 124 Y N 2.257 122.872 120.300 0.526 0.000 2.485 124 Y HA 0.069 4.502 4.550 -0.196 0.000 0.260 124 Y C 0.300 176.434 175.900 0.390 0.000 1.173 124 Y CA -0.377 57.987 58.100 0.440 0.000 1.252 124 Y CB -0.051 38.611 38.460 0.335 0.000 1.123 124 Y HN 0.436 nan 8.280 nan 0.000 0.524 125 N N -3.331 115.548 118.700 0.297 0.000 2.961 125 N HA 0.073 4.697 4.740 -0.194 0.000 0.245 125 N C 0.277 175.286 175.510 -0.835 0.000 1.404 125 N CA -0.137 52.812 53.050 -0.169 0.000 0.880 125 N CB 0.511 39.118 38.487 0.201 0.000 1.461 125 N HN -0.167 nan 8.380 nan 0.000 0.510 126 S N -0.693 114.432 115.700 -0.958 0.000 2.423 126 S HA -0.106 4.247 4.470 -0.194 0.000 0.231 126 S C 1.310 175.798 174.600 -0.186 0.000 1.014 126 S CA 0.407 58.137 58.200 -0.782 0.000 0.965 126 S CB -0.669 62.320 63.200 -0.351 0.000 0.785 126 S HN 0.496 nan 8.310 nan 0.000 0.495 127 F N 3.527 123.389 119.950 -0.147 0.000 2.146 127 F HA -0.035 4.391 4.527 -0.169 0.000 0.298 127 F C 2.345 178.059 175.800 -0.144 0.000 1.096 127 F CA 1.469 59.412 58.000 -0.094 0.000 1.275 127 F CB -0.481 38.493 39.000 -0.044 0.000 1.008 127 F HN 0.174 nan 8.300 nan 0.000 0.480 128 V N -1.490 118.374 119.914 -0.082 0.000 2.548 128 V HA -0.220 3.783 4.120 -0.194 0.000 0.249 128 V C 2.163 178.022 176.094 -0.391 0.000 1.055 128 V CA 1.764 63.980 62.300 -0.139 0.000 1.065 128 V CB -1.811 30.193 31.823 0.302 0.000 0.681 128 V HN 0.468 nan 8.190 nan 0.000 0.462 129 Y N 1.431 121.471 120.300 -0.432 0.000 2.242 129 Y HA -0.125 4.343 4.550 -0.136 0.000 0.291 129 Y C 2.706 178.295 175.900 -0.519 0.000 1.137 129 Y CA 2.229 59.988 58.100 -0.569 0.000 1.181 129 Y CB -0.287 38.078 38.460 -0.159 0.000 0.989 129 Y HN 0.293 nan 8.280 nan 0.000 0.527 130 Q N -0.035 119.543 119.800 -0.370 0.000 2.181 130 Q HA -0.142 4.081 4.340 -0.194 0.000 0.205 130 Q C 1.395 177.063 176.000 -0.553 0.000 0.980 130 Q CA 1.829 57.379 55.803 -0.422 0.000 0.862 130 Q CB -0.248 28.288 28.738 -0.336 0.000 0.905 130 Q HN 0.762 nan 8.270 nan 0.000 0.429 131 I N -3.174 116.993 120.570 -0.671 0.000 3.805 131 I HA 0.207 4.260 4.170 -0.194 0.000 0.337 131 I C 1.004 176.756 176.117 -0.609 0.000 1.539 131 I CA -0.280 60.669 61.300 -0.584 0.000 1.176 131 I CB 0.245 37.907 38.000 -0.564 0.000 1.248 131 I HN -0.109 nan 8.210 nan 0.000 0.437 132 R N 0.939 120.988 120.500 -0.752 0.000 2.120 132 R HA -0.116 4.107 4.340 -0.194 0.000 0.234 132 R C 1.334 177.310 176.300 -0.539 0.000 1.123 132 R CA 1.712 57.301 56.100 -0.852 0.000 0.975 132 R CB -0.326 29.323 30.300 -1.085 0.000 0.866 132 R HN 0.407 nan 8.270 nan 0.000 0.446 133 D N 0.811 120.952 120.400 -0.432 0.000 2.126 133 D HA -0.233 4.290 4.640 -0.194 0.000 0.190 133 D C 1.887 178.049 176.300 -0.229 0.000 1.001 133 D CA 1.873 55.700 54.000 -0.288 0.000 0.841 133 D CB -0.214 40.445 40.800 -0.236 0.000 0.949 133 D HN 0.506 nan 8.370 nan 0.000 0.446 134 E N 0.209 120.266 120.200 -0.238 0.000 2.208 134 E HA -0.099 4.134 4.350 -0.194 0.000 0.193 134 E C 2.270 178.739 176.600 -0.220 0.000 0.988 134 E CA 0.505 56.813 56.400 -0.154 0.000 0.828 134 E CB -0.308 29.349 29.700 -0.071 0.000 0.763 134 E HN 0.308 nan 8.360 nan 0.000 0.478 135 I N 1.284 121.584 120.570 -0.450 0.000 2.163 135 I HA -0.216 3.838 4.170 -0.194 0.000 0.240 135 I C 2.470 178.593 176.117 0.010 0.000 1.081 135 I CA 0.762 61.810 61.300 -0.419 0.000 1.353 135 I CB -0.147 37.574 38.000 -0.466 0.000 1.054 135 I HN 0.017 nan 8.210 nan 0.000 0.407 136 V N 1.156 120.996 119.914 -0.124 0.000 2.343 136 V HA -0.284 3.719 4.120 -0.194 0.000 0.247 136 V C 2.743 178.869 176.094 0.052 0.000 1.051 136 V CA 1.948 64.198 62.300 -0.083 0.000 1.036 136 V CB -1.051 30.626 31.823 -0.244 0.000 0.654 136 V HN 0.488 nan 8.190 nan 0.000 0.451 137 A N 0.094 122.905 122.820 -0.016 0.000 1.908 137 A HA -0.173 4.031 4.320 -0.194 0.000 0.218 137 A C 2.434 180.082 177.584 0.107 0.000 1.181 137 A CA 2.308 54.349 52.037 0.007 0.000 0.627 137 A CB -0.814 18.172 19.000 -0.024 0.000 0.818 137 A HN 0.579 nan 8.150 nan 0.000 0.445 138 A N -1.321 121.618 122.820 0.198 0.000 1.877 138 A HA -0.041 4.162 4.320 -0.194 0.000 0.216 138 A C 2.084 179.917 177.584 0.414 0.000 1.186 138 A CA 1.579 53.810 52.037 0.323 0.000 0.620 138 A CB -0.760 18.511 19.000 0.451 0.000 0.822 138 A HN 0.692 nan 8.150 nan 0.000 0.443 139 F N 0.547 120.667 119.950 0.284 0.000 2.126 139 F HA -0.162 4.245 4.527 -0.201 0.000 0.299 139 F C 2.435 178.351 175.800 0.193 0.000 1.096 139 F CA 1.854 59.907 58.000 0.088 0.000 1.255 139 F CB -0.073 38.885 39.000 -0.071 0.000 0.997 139 F HN 0.086 nan 8.300 nan 0.000 0.479 140 R N -0.204 120.456 120.500 0.266 0.000 2.148 140 R HA -0.151 4.072 4.340 -0.194 0.000 0.223 140 R C 2.250 178.570 176.300 0.034 0.000 1.088 140 R CA 1.222 57.402 56.100 0.133 0.000 0.985 140 R CB -0.507 29.772 30.300 -0.035 0.000 0.880 140 R HN 0.466 nan 8.270 nan 0.000 0.451 141 Q N 0.674 120.499 119.800 0.040 0.000 2.084 141 Q HA -0.118 4.106 4.340 -0.194 0.000 0.202 141 Q C 1.845 177.826 176.000 -0.030 0.000 0.978 141 Q CA 1.422 57.233 55.803 0.014 0.000 0.844 141 Q CB 0.211 28.974 28.738 0.041 0.000 0.898 141 Q HN 0.113 nan 8.270 nan 0.000 0.426 142 V N -0.432 119.453 119.914 -0.048 0.000 2.591 142 V HA -0.116 3.887 4.120 -0.194 0.000 0.249 142 V C 0.197 176.069 176.094 -0.370 0.000 1.053 142 V CA 1.109 63.313 62.300 -0.160 0.000 1.068 142 V CB -0.115 31.673 31.823 -0.058 0.000 0.689 142 V HN 0.312 nan 8.190 nan 0.000 0.462 143 Y N 0.703 120.799 120.300 -0.341 0.000 2.658 143 Y HA 0.356 4.788 4.550 -0.198 0.000 0.362 143 Y C -1.633 174.226 175.900 -0.069 0.000 1.017 143 Y CA -2.015 55.927 58.100 -0.263 0.000 1.134 143 Y CB 1.001 39.170 38.460 -0.485 0.000 1.144 143 Y HN 0.173 nan 8.280 nan 0.000 0.655 144 P HA -0.004 nan 4.420 nan 0.000 0.241 144 P C -0.072 177.273 177.300 0.074 0.000 1.191 144 P CA 0.986 64.123 63.100 0.062 0.000 0.771 144 P CB 0.414 32.115 31.700 0.002 0.000 0.929 145 N N -1.183 117.525 118.700 0.014 0.000 2.280 145 N HA 0.101 4.725 4.740 -0.194 0.000 0.192 145 N C -0.120 175.311 175.510 -0.132 0.000 1.109 145 N CA -0.280 52.725 53.050 -0.074 0.000 0.855 145 N CB -0.285 38.124 38.487 -0.131 0.000 0.974 145 N HN 0.021 nan 8.380 nan 0.000 0.482 146 F N 1.125 121.124 119.950 0.081 0.000 2.572 146 F HA 0.038 4.450 4.527 -0.193 0.000 0.370 146 F C 1.571 177.364 175.800 -0.012 0.000 1.103 146 F CA -0.076 57.940 58.000 0.027 0.000 1.286 146 F CB 0.564 39.640 39.000 0.125 0.000 1.105 146 F HN -0.015 nan 8.300 nan 0.000 0.583 147 L N 2.098 123.294 121.223 -0.045 0.000 2.156 147 L HA 0.131 4.355 4.340 -0.194 0.000 0.208 147 L C 1.255 178.147 176.870 0.037 0.000 1.095 147 L CA 0.869 55.630 54.840 -0.133 0.000 0.770 147 L CB -0.678 41.121 42.059 -0.433 0.000 0.914 147 L HN 0.791 nan 8.230 nan 0.000 0.439 148 G N -1.414 107.415 108.800 0.048 0.000 2.550 148 G HA2 0.683 4.527 3.960 -0.194 0.000 0.293 148 G HA3 0.683 4.527 3.960 -0.194 0.000 0.293 148 G C -2.169 172.789 174.900 0.095 0.000 1.402 148 G CA 0.139 45.410 45.100 0.286 0.000 0.784 148 G HN 0.075 nan 8.290 nan 0.000 0.482 149 A N -0.948 121.683 122.820 -0.316 0.000 2.574 149 A HA 0.851 5.055 4.320 -0.194 0.000 0.297 149 A C -1.991 175.287 177.584 -0.510 0.000 1.062 149 A CA -0.599 51.150 52.037 -0.479 0.000 0.686 149 A CB 1.253 19.552 19.000 -1.169 0.000 1.285 149 A HN 0.861 nan 8.150 nan 0.000 0.403 150 Y N 0.199 120.415 120.300 -0.141 0.000 2.602 150 Y HA 0.608 5.050 4.550 -0.181 0.000 0.342 150 Y C 0.341 176.212 175.900 -0.049 0.000 1.029 150 Y CA -0.376 57.678 58.100 -0.077 0.000 1.080 150 Y CB 2.151 40.574 38.460 -0.063 0.000 1.284 150 Y HN 0.800 nan 8.280 nan 0.000 0.485 151 E N 1.026 121.306 120.200 0.134 0.000 2.293 151 E HA 0.533 4.767 4.350 -0.194 0.000 0.270 151 E C -1.695 174.927 176.600 0.036 0.000 0.879 151 E CA -1.337 55.105 56.400 0.070 0.000 0.756 151 E CB 2.061 31.920 29.700 0.264 0.000 1.208 151 E HN 0.192 nan 8.360 nan 0.000 0.428 152 K N 2.587 122.932 120.400 -0.092 0.000 2.182 152 K HA 0.443 4.647 4.320 -0.194 0.000 0.262 152 K C -0.697 175.863 176.600 -0.066 0.000 0.957 152 K CA -1.034 55.197 56.287 -0.092 0.000 0.842 152 K CB 1.331 33.737 32.500 -0.157 0.000 1.099 152 K HN 0.485 nan 8.250 nan 0.000 0.438 153 I N 2.814 123.346 120.570 -0.064 0.000 2.321 153 I HA 0.247 4.300 4.170 -0.194 0.000 0.291 153 I C 0.995 176.954 176.117 -0.263 0.000 0.998 153 I CA -0.055 61.159 61.300 -0.144 0.000 1.227 153 I CB 0.842 38.622 38.000 -0.367 0.000 1.368 153 I HN 0.282 nan 8.210 nan 0.000 0.466 154 R N 6.572 126.952 120.500 -0.200 0.000 2.700 154 R HA 0.323 4.547 4.340 -0.194 0.000 0.399 154 R C -0.999 175.314 176.300 0.021 0.000 1.115 154 R CA -0.084 55.895 56.100 -0.202 0.000 1.058 154 R CB 0.232 30.206 30.300 -0.545 0.000 1.389 154 R HN 0.600 nan 8.270 nan 0.000 0.582 161 V N 0.416 120.296 119.914 -0.057 0.000 3.379 161 V HA 0.399 4.402 4.120 -0.194 0.000 0.249 161 V C 0.280 176.347 176.094 -0.045 0.000 1.184 161 V CA 1.019 63.270 62.300 -0.082 0.000 1.106 161 V CB 0.718 32.495 31.823 -0.076 0.000 0.826 161 V HN 0.347 nan 8.190 nan 0.000 0.465 162 S N -0.536 115.162 115.700 -0.002 0.000 2.541 162 S HA 0.843 5.197 4.470 -0.194 0.000 0.280 162 S C -0.879 173.774 174.600 0.088 0.000 1.112 162 S CA 0.175 58.397 58.200 0.037 0.000 0.925 162 S CB 1.774 64.986 63.200 0.020 0.000 1.067 162 S HN 0.623 nan 8.310 nan 0.000 0.479 163 A N 2.350 125.259 122.820 0.148 0.000 2.604 163 A HA 0.591 4.795 4.320 -0.194 0.000 0.295 163 A C -1.298 176.411 177.584 0.208 0.000 1.067 163 A CA -0.721 51.417 52.037 0.168 0.000 0.683 163 A CB 0.690 19.759 19.000 0.115 0.000 1.281 163 A HN 1.033 nan 8.150 nan 0.000 0.407 164 H N 0.790 119.879 119.070 0.031 0.000 2.928 164 H HA 0.367 4.817 4.556 -0.177 0.000 0.338 164 H C 0.548 175.721 175.328 -0.258 0.000 1.047 164 H CA 0.597 56.420 56.048 -0.373 0.000 1.435 164 H CB 0.901 30.482 29.762 -0.302 0.000 1.428 164 H HN 0.616 nan 8.280 nan 0.000 0.590 165 L N 5.459 126.204 121.223 -0.797 0.000 2.347 165 L HA 0.251 4.474 4.340 -0.194 0.000 0.196 165 L C -0.748 175.821 176.870 -0.500 0.000 1.072 165 L CA 0.902 55.437 54.840 -0.508 0.000 0.817 165 L CB -0.115 41.755 42.059 -0.314 0.000 1.029 165 L HN 0.763 nan 8.230 nan 0.000 0.478 166 Y N -2.483 117.429 120.300 -0.648 0.000 2.656 166 Y HA 0.666 5.089 4.550 -0.212 0.000 0.334 166 Y C 0.079 175.879 175.900 -0.166 0.000 1.179 166 Y CA -1.228 56.657 58.100 -0.357 0.000 1.050 166 Y CB 0.120 38.486 38.460 -0.156 0.000 1.308 166 Y HN 0.354 nan 8.280 nan 0.000 0.456 167 G N 1.286 110.286 108.800 0.333 0.000 2.542 167 G HA2 -0.176 3.667 3.960 -0.194 0.000 0.235 167 G HA3 -0.176 3.667 3.960 -0.194 0.000 0.235 167 G C -0.822 174.291 174.900 0.354 0.000 1.286 167 G CA -0.122 45.190 45.100 0.353 0.000 0.904 167 G HN 0.993 nan 8.290 nan 0.000 0.577 168 Q N 0.715 120.706 119.800 0.319 0.000 2.454 168 Q HA 0.410 4.634 4.340 -0.194 0.000 0.247 168 Q C 0.514 176.709 176.000 0.326 0.000 1.028 168 Q CA 0.180 56.155 55.803 0.288 0.000 0.910 168 Q CB 0.484 29.394 28.738 0.286 0.000 1.276 168 Q HN 0.529 nan 8.270 nan 0.000 0.489 169 E N 0.250 120.481 120.200 0.053 0.000 2.331 169 E HA 0.355 4.588 4.350 -0.194 0.000 0.272 169 E C -0.959 175.600 176.600 -0.069 0.000 1.036 169 E CA -0.522 55.809 56.400 -0.116 0.000 0.864 169 E CB 1.078 30.655 29.700 -0.206 0.000 1.035 169 E HN 0.568 nan 8.360 nan 0.000 0.408 170 A N 4.087 126.676 122.820 -0.385 0.000 2.286 170 A HA 0.449 4.653 4.320 -0.194 0.000 0.286 170 A C -2.181 175.203 177.584 -0.333 0.000 1.097 170 A CA -1.327 50.172 52.037 -0.896 0.000 0.821 170 A CB -0.049 18.058 19.000 -1.489 0.000 1.076 170 A HN 0.380 nan 8.150 nan 0.000 0.490 171 P HA 0.108 nan 4.420 nan 0.000 0.270 171 P C 0.542 177.854 177.300 0.020 0.000 1.223 171 P CA -0.265 62.815 63.100 -0.033 0.000 0.785 171 P CB 0.499 32.233 31.700 0.058 0.000 0.923 172 E N 0.166 120.366 120.200 -0.001 0.000 2.097 172 E HA -0.168 4.066 4.350 -0.194 0.000 0.196 172 E C 0.262 176.877 176.600 0.025 0.000 1.000 172 E CA 1.542 57.927 56.400 -0.025 0.000 0.804 172 E CB 0.011 29.678 29.700 -0.054 0.000 0.740 172 E HN 0.569 nan 8.360 nan 0.000 0.454 173 Q N -1.128 118.715 119.800 0.072 0.000 2.397 173 Q HA 0.534 4.758 4.340 -0.194 0.000 0.275 173 Q C -0.898 175.224 176.000 0.203 0.000 1.090 173 Q CA -0.690 55.161 55.803 0.081 0.000 0.809 173 Q CB 2.336 31.078 28.738 0.006 0.000 1.362 173 Q HN 0.020 nan 8.270 nan 0.000 0.431 174 F N -1.331 118.638 119.950 0.031 0.000 2.779 174 F HA 0.624 5.033 4.527 -0.195 0.000 0.316 174 F C -2.099 173.753 175.800 0.086 0.000 1.164 174 F CA -1.384 56.646 58.000 0.050 0.000 0.924 174 F CB 0.935 39.965 39.000 0.051 0.000 1.348 174 F HN 0.292 nan 8.300 nan 0.000 0.467 175 L N 2.931 124.322 121.223 0.279 0.000 2.289 175 L HA 0.636 4.860 4.340 -0.194 0.000 0.285 175 L C -0.374 176.668 176.870 0.285 0.000 1.049 175 L CA -0.998 53.949 54.840 0.178 0.000 0.804 175 L CB 1.376 43.520 42.059 0.141 0.000 1.195 175 L HN 0.667 nan 8.230 nan 0.000 0.428 176 I N 1.064 121.753 120.570 0.199 0.000 3.133 176 I HA 0.684 4.737 4.170 -0.194 0.000 0.311 176 I C -0.985 175.249 176.117 0.194 0.000 1.072 176 I CA -1.034 60.411 61.300 0.242 0.000 1.015 176 I CB 1.402 39.552 38.000 0.250 0.000 1.233 176 I HN 0.311 nan 8.210 nan 0.000 0.473 177 L N 1.696 123.029 121.223 0.184 0.000 2.341 177 L HA 0.627 4.851 4.340 -0.194 0.000 0.278 177 L C -0.746 176.231 176.870 0.178 0.000 1.005 177 L CA -0.022 54.914 54.840 0.161 0.000 0.818 177 L CB 1.334 43.466 42.059 0.121 0.000 1.259 177 L HN 0.855 nan 8.230 nan 0.000 0.418 178 E N 3.599 123.930 120.200 0.218 0.000 2.260 178 E HA 0.322 4.556 4.350 -0.194 0.000 0.266 178 E C -0.463 176.239 176.600 0.169 0.000 0.887 178 E CA -0.306 56.202 56.400 0.180 0.000 0.777 178 E CB 0.738 30.506 29.700 0.114 0.000 1.205 178 E HN 0.744 nan 8.360 nan 0.000 0.414 179 N N 2.985 121.752 118.700 0.112 0.000 2.741 179 N HA -0.270 4.354 4.740 -0.194 0.000 0.250 179 N C 0.597 176.143 175.510 0.060 0.000 1.115 179 N CA 0.582 53.680 53.050 0.080 0.000 0.724 179 N CB -0.916 37.623 38.487 0.087 0.000 1.090 179 N HN 0.883 nan 8.380 nan 0.000 0.558 180 G N -1.786 107.049 108.800 0.059 0.000 2.157 180 G HA2 -0.271 3.572 3.960 -0.194 0.000 0.248 180 G HA3 -0.271 3.572 3.960 -0.194 0.000 0.248 180 G C -0.114 174.794 174.900 0.013 0.000 0.979 180 G CA 0.420 45.540 45.100 0.033 0.000 0.650 180 G HN 0.345 nan 8.290 nan 0.000 0.529 181 I N 0.996 121.571 120.570 0.008 0.000 2.646 181 I HA 0.602 4.656 4.170 -0.194 0.000 0.299 181 I C 0.473 176.489 176.117 -0.170 0.000 1.036 181 I CA -1.430 59.805 61.300 -0.109 0.000 1.074 181 I CB 1.734 39.644 38.000 -0.151 0.000 1.258 181 I HN 0.015 nan 8.210 nan 0.000 0.430 182 S N 4.926 120.456 115.700 -0.284 0.000 2.554 182 S HA 0.644 4.998 4.470 -0.194 0.000 0.278 182 S C -1.118 173.182 174.600 -0.500 0.000 1.242 182 S CA -0.235 57.832 58.200 -0.222 0.000 1.051 182 S CB 0.567 63.691 63.200 -0.127 0.000 0.986 182 S HN 0.313 nan 8.310 nan 0.000 0.502 183 Y N 1.214 121.471 120.300 -0.072 0.000 2.457 183 Y HA 0.332 4.766 4.550 -0.194 0.000 0.343 183 Y C 0.347 176.267 175.900 0.033 0.000 0.994 183 Y CA -0.904 57.141 58.100 -0.091 0.000 1.031 183 Y CB 1.176 39.465 38.460 -0.285 0.000 1.246 183 Y HN 0.565 nan 8.280 nan 0.000 0.449 184 N N 3.256 122.169 118.700 0.355 0.000 2.420 184 N HA 0.367 4.990 4.740 -0.194 0.000 0.262 184 N C -0.986 174.553 175.510 0.048 0.000 1.144 184 N CA 0.104 53.230 53.050 0.127 0.000 0.952 184 N CB 0.819 39.344 38.487 0.064 0.000 1.081 184 N HN 0.579 nan 8.380 nan 0.000 0.480 185 V N 1.127 120.905 119.914 -0.228 0.000 3.155 185 V HA 0.876 4.879 4.120 -0.194 0.000 0.313 185 V C -1.052 174.726 176.094 -0.528 0.000 1.162 185 V CA -0.959 61.051 62.300 -0.484 0.000 1.048 185 V CB 1.614 33.100 31.823 -0.562 0.000 1.092 185 V HN 0.483 nan 8.190 nan 0.000 0.447 186 F N -0.960 118.669 119.950 -0.536 0.000 2.635 186 F HA 0.715 5.124 4.527 -0.196 0.000 0.314 186 F C -0.294 175.222 175.800 -0.472 0.000 1.119 186 F CA -1.013 56.722 58.000 -0.441 0.000 1.000 186 F CB 1.315 40.143 39.000 -0.286 0.000 1.278 186 F HN 0.344 nan 8.300 nan 0.000 0.446 187 L N 0.965 121.952 121.223 -0.393 0.000 2.556 187 L HA 0.262 4.486 4.340 -0.194 0.000 0.226 187 L C 0.749 177.341 176.870 -0.463 0.000 1.089 187 L CA 0.420 54.916 54.840 -0.572 0.000 0.864 187 L CB -0.047 41.547 42.059 -0.776 0.000 1.067 187 L HN 0.703 nan 8.230 nan 0.000 0.477 188 N N 0.337 118.843 118.700 -0.322 0.000 2.541 188 N HA 0.087 4.711 4.740 -0.194 0.000 0.297 188 N C -1.214 174.279 175.510 -0.028 0.000 1.503 188 N CA 0.020 52.982 53.050 -0.147 0.000 0.919 188 N CB 0.280 38.703 38.487 -0.107 0.000 1.305 188 N HN -0.018 nan 8.380 nan 0.000 0.501 189 D N -0.227 120.189 120.400 0.027 0.000 2.402 189 D HA 0.519 5.042 4.640 -0.194 0.000 0.252 189 D C 0.785 177.129 176.300 0.073 0.000 1.294 189 D CA 0.384 54.417 54.000 0.054 0.000 0.948 189 D CB 0.507 41.335 40.800 0.047 0.000 1.202 189 D HN 0.387 nan 8.370 nan 0.000 0.561 190 G N 2.416 111.230 108.800 0.025 0.000 2.575 190 G HA2 -0.287 3.556 3.960 -0.194 0.000 0.267 190 G HA3 -0.287 3.556 3.960 -0.194 0.000 0.267 190 G C 0.728 175.619 174.900 -0.014 0.000 1.264 190 G CA 0.210 45.317 45.100 0.013 0.000 0.935 190 G HN 0.555 nan 8.290 nan 0.000 0.568 191 L N 0.065 121.274 121.223 -0.023 0.000 2.529 191 L HA 0.371 4.595 4.340 -0.194 0.000 0.223 191 L C 1.549 178.357 176.870 -0.103 0.000 1.113 191 L CA 0.340 55.143 54.840 -0.061 0.000 0.861 191 L CB -0.148 41.884 42.059 -0.046 0.000 1.012 191 L HN 0.407 nan 8.230 nan 0.000 0.461 192 M N -1.252 118.288 119.600 -0.099 0.000 2.777 192 M HA 0.251 4.615 4.480 -0.194 0.000 0.307 192 M C 0.687 176.823 176.300 -0.274 0.000 1.228 192 M CA -0.166 55.001 55.300 -0.220 0.000 0.871 192 M CB 2.155 34.636 32.600 -0.199 0.000 1.721 192 M HN -0.118 nan 8.290 nan 0.000 0.487 193 T N -3.908 110.333 114.554 -0.521 0.000 3.111 193 T HA 0.411 4.645 4.350 -0.194 0.000 0.284 193 T C 0.920 174.785 174.700 -1.392 0.000 0.983 193 T CA 0.332 61.840 62.100 -0.986 0.000 0.900 193 T CB 0.391 68.786 68.868 -0.789 0.000 1.132 193 T HN 1.062 nan 8.240 nan 0.000 0.531 194 G N 1.200 109.542 108.800 -0.764 0.000 2.213 194 G HA2 -0.140 3.704 3.960 -0.194 0.000 0.226 194 G HA3 -0.140 3.704 3.960 -0.194 0.000 0.226 194 G C -0.197 174.627 174.900 -0.127 0.000 0.992 194 G CA -0.011 44.828 45.100 -0.435 0.000 0.632 194 G HN 0.861 nan 8.290 nan 0.000 0.511 195 I N -0.626 119.857 120.570 -0.144 0.000 2.785 195 I HA 0.614 4.668 4.170 -0.194 0.000 0.293 195 I C -1.338 174.604 176.117 -0.292 0.000 1.446 195 I CA -1.335 59.880 61.300 -0.142 0.000 1.028 195 I CB 1.256 39.104 38.000 -0.253 0.000 1.349 195 I HN -0.061 nan 8.210 nan 0.000 0.438 196 F N 7.200 127.104 119.950 -0.077 0.000 2.350 196 F HA 0.364 4.776 4.527 -0.193 0.000 0.365 196 F C 1.044 176.745 175.800 -0.165 0.000 1.122 196 F CA -0.446 57.502 58.000 -0.087 0.000 1.139 196 F CB 1.113 40.049 39.000 -0.107 0.000 1.220 196 F HN 0.363 nan 8.300 nan 0.000 0.499 197 L N 1.987 123.216 121.223 0.010 0.000 2.265 197 L HA -0.190 4.034 4.340 -0.194 0.000 0.215 197 L C 2.057 178.842 176.870 -0.140 0.000 1.117 197 L CA 0.829 55.663 54.840 -0.011 0.000 0.782 197 L CB -0.359 41.797 42.059 0.163 0.000 0.914 197 L HN 0.593 nan 8.230 nan 0.000 0.441 198 D N -0.440 119.672 120.400 -0.479 0.000 2.371 198 D HA -0.209 4.314 4.640 -0.194 0.000 0.221 198 D C 1.547 177.621 176.300 -0.376 0.000 0.986 198 D CA 0.838 54.276 54.000 -0.937 0.000 0.899 198 D CB -0.073 39.855 40.800 -1.453 0.000 0.902 198 D HN 0.386 nan 8.370 nan 0.000 0.530 199 Q N -0.454 119.230 119.800 -0.194 0.000 2.220 199 Q HA 0.196 4.420 4.340 -0.194 0.000 0.205 199 Q C 1.749 177.729 176.000 -0.033 0.000 0.865 199 Q CA -0.394 55.370 55.803 -0.066 0.000 0.960 199 Q CB 0.465 29.172 28.738 -0.050 0.000 1.097 199 Q HN 0.193 nan 8.270 nan 0.000 0.493 200 R N 1.061 121.524 120.500 -0.062 0.000 2.134 200 R HA -0.281 3.943 4.340 -0.194 0.000 0.248 200 R C 1.587 177.913 176.300 0.043 0.000 1.143 200 R CA 2.072 58.164 56.100 -0.013 0.000 0.957 200 R CB 0.114 30.440 30.300 0.044 0.000 0.867 200 R HN 0.348 nan 8.270 nan 0.000 0.441 201 Q N -0.628 119.203 119.800 0.053 0.000 2.245 201 Q HA -0.043 4.180 4.340 -0.194 0.000 0.201 201 Q C 2.142 178.193 176.000 0.086 0.000 0.955 201 Q CA 1.191 57.033 55.803 0.065 0.000 0.870 201 Q CB 0.371 29.140 28.738 0.051 0.000 0.945 201 Q HN 0.246 nan 8.270 nan 0.000 0.461 202 V N 0.881 120.867 119.914 0.121 0.000 2.307 202 V HA -0.253 3.750 4.120 -0.194 0.000 0.245 202 V C 2.156 178.384 176.094 0.223 0.000 1.045 202 V CA 1.714 64.118 62.300 0.173 0.000 1.024 202 V CB -0.538 31.447 31.823 0.270 0.000 0.651 202 V HN 0.277 nan 8.190 nan 0.000 0.449 203 R N 0.335 120.991 120.500 0.260 0.000 2.091 203 R HA -0.203 4.021 4.340 -0.194 0.000 0.238 203 R C 2.404 178.792 176.300 0.146 0.000 1.136 203 R CA 1.828 58.059 56.100 0.219 0.000 0.959 203 R CB -0.651 29.711 30.300 0.104 0.000 0.856 203 R HN 0.624 nan 8.270 nan 0.000 0.437 204 N N 0.964 119.729 118.700 0.109 0.000 2.104 204 N HA -0.239 4.385 4.740 -0.194 0.000 0.190 204 N C 1.760 177.314 175.510 0.074 0.000 1.024 204 N CA 1.344 54.444 53.050 0.083 0.000 0.853 204 N CB 0.054 38.581 38.487 0.067 0.000 1.008 204 N HN 0.332 nan 8.380 nan 0.000 0.424 205 E N 0.525 120.772 120.200 0.078 0.000 2.085 205 E HA -0.168 4.066 4.350 -0.194 0.000 0.194 205 E C 2.311 178.953 176.600 0.070 0.000 0.994 205 E CA 0.919 57.359 56.400 0.066 0.000 0.801 205 E CB -0.023 29.716 29.700 0.065 0.000 0.743 205 E HN 0.384 nan 8.360 nan 0.000 0.453 206 L N 0.498 121.774 121.223 0.088 0.000 2.017 206 L HA -0.193 4.030 4.340 -0.194 0.000 0.208 206 L C 2.557 179.473 176.870 0.077 0.000 1.073 206 L CA 1.072 55.966 54.840 0.089 0.000 0.745 206 L CB -0.378 41.756 42.059 0.124 0.000 0.894 206 L HN 0.237 nan 8.230 nan 0.000 0.432 207 I N -0.127 120.489 120.570 0.076 0.000 2.335 207 I HA -0.317 3.736 4.170 -0.194 0.000 0.251 207 I C 1.768 177.913 176.117 0.046 0.000 1.129 207 I CA 1.554 62.886 61.300 0.053 0.000 1.402 207 I CB -0.490 37.539 38.000 0.049 0.000 1.069 207 I HN 0.364 nan 8.210 nan 0.000 0.424 208 N N 0.137 118.866 118.700 0.049 0.000 2.515 208 N HA 0.025 4.649 4.740 -0.194 0.000 0.185 208 N C 1.069 176.604 175.510 0.041 0.000 1.109 208 N CA 0.616 53.691 53.050 0.041 0.000 0.903 208 N CB 0.406 38.916 38.487 0.038 0.000 0.969 208 N HN 0.486 nan 8.380 nan 0.000 0.450 209 G N 0.264 109.093 108.800 0.048 0.000 2.151 209 G HA2 -0.230 3.613 3.960 -0.194 0.000 0.140 209 G HA3 -0.230 3.613 3.960 -0.194 0.000 0.140 209 G C 0.872 175.803 174.900 0.051 0.000 1.020 209 G CA 0.284 45.413 45.100 0.049 0.000 0.688 209 G HN 0.350 nan 8.290 nan 0.000 0.500 210 S N -0.708 115.024 115.700 0.054 0.000 2.481 210 S HA 0.441 4.794 4.470 -0.194 0.000 0.231 210 S C 1.881 176.514 174.600 0.056 0.000 0.996 210 S CA 1.431 59.661 58.200 0.051 0.000 0.942 210 S CB 0.241 63.471 63.200 0.050 0.000 0.768 210 S HN 1.686 nan 8.310 nan 0.000 0.520 211 A N 0.478 123.337 122.820 0.065 0.000 2.535 211 A HA 0.798 5.002 4.320 -0.194 0.000 0.273 211 A C 0.791 178.422 177.584 0.078 0.000 1.267 211 A CA 0.002 52.083 52.037 0.074 0.000 0.940 211 A CB -0.413 18.639 19.000 0.086 0.000 1.101 211 A HN 0.727 nan 8.150 nan 0.000 0.521 212 A N -0.285 122.575 122.820 0.068 0.000 2.548 212 A HA 0.435 4.639 4.320 -0.194 0.000 0.247 212 A C 1.633 179.254 177.584 0.061 0.000 1.067 212 A CA 0.779 52.855 52.037 0.065 0.000 0.757 212 A CB -0.683 18.349 19.000 0.053 0.000 0.996 212 A HN 2.002 nan 8.150 nan 0.000 0.504 213 G N 1.686 110.525 108.800 0.064 0.000 2.162 213 G HA2 -0.215 3.629 3.960 -0.194 0.000 0.260 213 G HA3 -0.215 3.629 3.960 -0.194 0.000 0.260 213 G C 0.220 175.156 174.900 0.059 0.000 0.976 213 G CA 0.800 45.933 45.100 0.055 0.000 0.655 213 G HN 0.755 nan 8.290 nan 0.000 0.533 214 K N 0.781 121.225 120.400 0.074 0.000 2.221 214 K HA 0.646 4.849 4.320 -0.194 0.000 0.243 214 K C 0.489 177.153 176.600 0.106 0.000 0.968 214 K CA 0.047 56.383 56.287 0.083 0.000 0.846 214 K CB 1.419 33.970 32.500 0.086 0.000 1.141 214 K HN 0.397 nan 8.250 nan 0.000 0.434 215 T N -1.856 112.770 114.554 0.120 0.000 2.845 215 T HA 0.474 4.708 4.350 -0.194 0.000 0.288 215 T C 0.094 174.949 174.700 0.258 0.000 0.980 215 T CA -0.730 61.480 62.100 0.183 0.000 1.071 215 T CB 0.665 69.624 68.868 0.152 0.000 0.941 215 T HN 0.131 nan 8.240 nan 0.000 0.487 216 V N 4.297 124.368 119.914 0.263 0.000 2.444 216 V HA 0.474 4.477 4.120 -0.194 0.000 0.294 216 V C -0.416 175.690 176.094 0.021 0.000 1.022 216 V CA -0.994 61.400 62.300 0.157 0.000 0.850 216 V CB 1.384 33.283 31.823 0.127 0.000 0.992 216 V HN 0.912 nan 8.190 nan 0.000 0.426 217 L N 4.796 125.881 121.223 -0.230 0.000 2.275 217 L HA 0.626 4.849 4.340 -0.194 0.000 0.288 217 L C -0.247 176.466 176.870 -0.260 0.000 1.046 217 L CA 0.212 54.721 54.840 -0.552 0.000 0.805 217 L CB 1.250 42.697 42.059 -1.020 0.000 1.193 217 L HN 0.676 nan 8.230 nan 0.000 0.426 218 N N 5.451 124.021 118.700 -0.217 0.000 2.518 218 N HA 0.412 5.035 4.740 -0.194 0.000 0.254 218 N C -1.563 173.857 175.510 -0.150 0.000 0.979 218 N CA -0.302 52.695 53.050 -0.088 0.000 0.930 218 N CB 0.647 39.159 38.487 0.042 0.000 1.152 218 N HN 0.626 nan 8.380 nan 0.000 0.505 219 L N 3.648 124.798 121.223 -0.121 0.000 2.322 219 L HA 0.504 4.728 4.340 -0.194 0.000 0.279 219 L C 0.039 176.934 176.870 0.042 0.000 1.036 219 L CA -0.962 53.737 54.840 -0.235 0.000 0.807 219 L CB 0.510 42.413 42.059 -0.260 0.000 1.226 219 L HN 0.547 nan 8.230 nan 0.000 0.433 220 F N 0.474 120.306 119.950 -0.197 0.000 2.969 220 F HA -0.269 4.141 4.527 -0.194 0.000 0.273 220 F C 1.680 177.482 175.800 0.003 0.000 0.986 220 F CA 0.590 58.517 58.000 -0.123 0.000 0.926 220 F CB -1.803 37.099 39.000 -0.164 0.000 0.887 220 F HN 0.659 nan 8.300 nan 0.000 0.816 221 S N -1.210 114.558 115.700 0.112 0.000 2.423 221 S HA -0.141 4.213 4.470 -0.194 0.000 0.231 221 S C 1.284 176.048 174.600 0.274 0.000 1.014 221 S CA 1.019 59.322 58.200 0.172 0.000 0.965 221 S CB -0.162 63.087 63.200 0.081 0.000 0.785 221 S HN 0.964 nan 8.310 nan 0.000 0.495 222 Y N 2.078 122.439 120.300 0.101 0.000 2.802 222 Y HA -0.426 4.007 4.550 -0.195 0.000 0.472 222 Y C 1.382 177.352 175.900 0.116 0.000 1.142 222 Y CA 2.528 60.702 58.100 0.124 0.000 2.747 222 Y CB -1.736 36.834 38.460 0.184 0.000 1.149 222 Y HN 0.615 nan 8.280 nan 0.000 0.613 223 T N -0.779 113.644 114.554 -0.218 0.000 3.252 223 T HA 0.667 4.901 4.350 -0.194 0.000 0.286 223 T C 0.742 175.515 174.700 0.122 0.000 1.013 223 T CA 0.792 62.773 62.100 -0.198 0.000 0.914 223 T CB -0.106 68.554 68.868 -0.346 0.000 1.131 223 T HN 1.956 nan 8.240 nan 0.000 0.529 224 A N 0.218 123.137 122.820 0.164 0.000 2.860 224 A HA -0.101 4.103 4.320 -0.194 0.000 0.267 224 A C 1.919 179.654 177.584 0.252 0.000 1.421 224 A CA 1.140 53.321 52.037 0.240 0.000 0.831 224 A CB -2.322 16.857 19.000 0.298 0.000 1.041 224 A HN 1.549 nan 8.150 nan 0.000 0.623 225 A N -1.163 121.755 122.820 0.163 0.000 1.940 225 A HA 0.146 4.349 4.320 -0.194 0.000 0.219 225 A C 1.576 179.193 177.584 0.056 0.000 1.176 225 A CA 2.063 54.110 52.037 0.018 0.000 0.631 225 A CB -0.566 18.291 19.000 -0.239 0.000 0.814 225 A HN 1.039 nan 8.150 nan 0.000 0.446 226 F N 0.761 120.769 119.950 0.096 0.000 2.186 226 F HA -0.106 4.306 4.527 -0.193 0.000 0.299 226 F C 2.758 178.600 175.800 0.070 0.000 1.090 226 F CA 1.379 59.425 58.000 0.076 0.000 1.307 226 F CB -0.603 38.442 39.000 0.074 0.000 1.019 226 F HN 0.146 nan 8.300 nan 0.000 0.489 227 S N -0.526 115.337 115.700 0.272 0.000 2.368 227 S HA -0.141 4.212 4.470 -0.194 0.000 0.224 227 S C 2.318 176.960 174.600 0.070 0.000 1.029 227 S CA 1.049 59.388 58.200 0.232 0.000 0.988 227 S CB -0.681 62.720 63.200 0.336 0.000 0.838 227 S HN 0.231 nan 8.310 nan 0.000 0.462 228 V N 1.886 121.693 119.914 -0.179 0.000 2.358 228 V HA -0.136 3.868 4.120 -0.194 0.000 0.246 228 V C 2.448 178.367 176.094 -0.291 0.000 1.047 228 V CA 1.731 63.652 62.300 -0.631 0.000 1.035 228 V CB -0.923 30.388 31.823 -0.853 0.000 0.658 228 V HN 0.481 nan 8.190 nan 0.000 0.452 229 A N -0.050 122.729 122.820 -0.069 0.000 1.883 229 A HA -0.135 4.068 4.320 -0.194 0.000 0.217 229 A C 2.451 180.061 177.584 0.044 0.000 1.186 229 A CA 2.348 54.403 52.037 0.030 0.000 0.624 229 A CB -1.147 17.951 19.000 0.162 0.000 0.822 229 A HN 0.796 nan 8.150 nan 0.000 0.444 230 A N -0.187 122.685 122.820 0.087 0.000 1.908 230 A HA 0.075 4.279 4.320 -0.194 0.000 0.218 230 A C 2.521 180.163 177.584 0.096 0.000 1.181 230 A CA 2.446 54.546 52.037 0.104 0.000 0.627 230 A CB -1.077 18.007 19.000 0.140 0.000 0.818 230 A HN 1.141 nan 8.150 nan 0.000 0.445 231 A N -1.119 121.737 122.820 0.059 0.000 1.898 231 A HA -0.094 4.110 4.320 -0.194 0.000 0.216 231 A C 2.145 179.753 177.584 0.040 0.000 1.181 231 A CA 1.908 53.989 52.037 0.073 0.000 0.620 231 A CB -0.463 18.451 19.000 -0.144 0.000 0.819 231 A HN 0.426 nan 8.150 nan 0.000 0.442 232 M N -0.374 119.204 119.600 -0.037 0.000 2.213 232 M HA -0.090 4.273 4.480 -0.194 0.000 0.263 232 M C 1.948 178.259 176.300 0.019 0.000 1.062 232 M CA 1.305 56.589 55.300 -0.027 0.000 1.105 232 M CB -1.588 30.966 32.600 -0.076 0.000 1.385 232 M HN 0.464 nan 8.290 nan 0.000 0.417 233 G N -0.794 108.029 108.800 0.037 0.000 3.279 233 G HA2 0.307 4.151 3.960 -0.194 0.000 0.230 233 G HA3 0.307 4.151 3.960 -0.194 0.000 0.230 233 G C 1.088 176.028 174.900 0.067 0.000 1.230 233 G CA 0.420 45.551 45.100 0.052 0.000 0.891 233 G HN 0.680 nan 8.290 nan 0.000 0.518 234 G N -1.205 107.642 108.800 0.079 0.000 2.143 234 G HA2 0.074 3.917 3.960 -0.194 0.000 0.249 234 G HA3 0.074 3.917 3.960 -0.194 0.000 0.249 234 G C 0.665 175.628 174.900 0.105 0.000 0.981 234 G CA 0.195 45.347 45.100 0.087 0.000 0.665 234 G HN 1.462 nan 8.290 nan 0.000 0.528 235 A N -0.028 122.871 122.820 0.132 0.000 2.565 235 A HA 0.543 4.747 4.320 -0.194 0.000 0.237 235 A C 1.490 179.164 177.584 0.151 0.000 1.053 235 A CA 1.266 53.393 52.037 0.150 0.000 0.755 235 A CB 0.171 19.289 19.000 0.196 0.000 0.980 235 A HN 1.045 nan 8.150 nan 0.000 0.506 236 M N 1.491 121.155 119.600 0.106 0.000 2.175 236 M HA 0.141 4.504 4.480 -0.194 0.000 0.264 236 M C 0.637 176.949 176.300 0.020 0.000 1.063 236 M CA 1.941 57.279 55.300 0.063 0.000 1.119 236 M CB -0.170 32.458 32.600 0.047 0.000 1.377 236 M HN 0.967 nan 8.290 nan 0.000 0.415 237 A N -0.529 122.326 122.820 0.058 0.000 2.597 237 A HA 0.566 4.769 4.320 -0.194 0.000 0.292 237 A C -0.650 177.025 177.584 0.152 0.000 1.057 237 A CA -0.370 51.655 52.037 -0.021 0.000 0.674 237 A CB 0.900 19.885 19.000 -0.025 0.000 1.278 237 A HN 0.346 nan 8.150 nan 0.000 0.416 238 T N -1.271 113.414 114.554 0.219 0.000 2.900 238 T HA 0.828 5.062 4.350 -0.194 0.000 0.295 238 T C -0.644 174.167 174.700 0.186 0.000 1.044 238 T CA -0.547 61.724 62.100 0.284 0.000 0.995 238 T CB 1.878 70.992 68.868 0.411 0.000 1.072 238 T HN 0.824 nan 8.240 nan 0.000 0.473 239 T N 2.201 116.809 114.554 0.090 0.000 2.879 239 T HA 0.615 4.848 4.350 -0.194 0.000 0.290 239 T C -0.748 173.866 174.700 -0.143 0.000 0.993 239 T CA -0.696 61.389 62.100 -0.024 0.000 0.975 239 T CB 1.472 70.324 68.868 -0.028 0.000 0.981 239 T HN 0.696 nan 8.240 nan 0.000 0.439 240 S N 2.390 118.014 115.700 -0.128 0.000 2.596 240 S HA 0.559 4.912 4.470 -0.194 0.000 0.318 240 S C -0.315 174.151 174.600 -0.223 0.000 1.097 240 S CA -0.703 57.425 58.200 -0.119 0.000 1.080 240 S CB 1.115 64.323 63.200 0.014 0.000 0.991 240 S HN 0.516 nan 8.310 nan 0.000 0.471 241 V N 3.723 123.437 119.914 -0.333 0.000 2.384 241 V HA 0.560 4.563 4.120 -0.194 0.000 0.287 241 V C -0.295 175.604 176.094 -0.326 0.000 1.020 241 V CA -0.558 61.486 62.300 -0.427 0.000 0.850 241 V CB 1.510 32.890 31.823 -0.738 0.000 0.987 241 V HN 0.844 nan 8.190 nan 0.000 0.436 242 D N 2.868 123.130 120.400 -0.230 0.000 2.756 242 D HA 0.261 4.784 4.640 -0.194 0.000 0.226 242 D C 0.344 176.565 176.300 -0.132 0.000 1.186 242 D CA -0.636 53.272 54.000 -0.153 0.000 0.845 242 D CB 3.091 43.876 40.800 -0.025 0.000 1.610 242 D HN 0.391 nan 8.370 nan 0.000 0.465 243 L N 2.638 123.797 121.223 -0.106 0.000 2.217 243 L HA 0.220 4.444 4.340 -0.194 0.000 0.211 243 L C 0.574 177.422 176.870 -0.037 0.000 1.107 243 L CA 1.282 56.077 54.840 -0.076 0.000 0.783 243 L CB -0.354 41.677 42.059 -0.047 0.000 0.919 243 L HN 0.463 nan 8.230 nan 0.000 0.442 244 A N -0.824 121.992 122.820 -0.007 0.000 2.301 244 A HA 0.262 4.465 4.320 -0.194 0.000 0.298 244 A C 1.211 178.788 177.584 -0.012 0.000 1.185 244 A CA -0.477 51.566 52.037 0.009 0.000 0.830 244 A CB 0.418 19.453 19.000 0.057 0.000 1.112 244 A HN 0.291 nan 8.150 nan 0.000 0.508 245 K N 1.119 121.505 120.400 -0.023 0.000 2.113 245 K HA -0.214 3.990 4.320 -0.194 0.000 0.208 245 K C 2.073 178.644 176.600 -0.047 0.000 1.047 245 K CA 2.004 58.268 56.287 -0.039 0.000 0.928 245 K CB -0.115 32.362 32.500 -0.039 0.000 0.716 245 K HN 0.856 nan 8.250 nan 0.000 0.446 246 R N 0.894 121.369 120.500 -0.041 0.000 2.249 246 R HA -0.098 4.126 4.340 -0.194 0.000 0.230 246 R C 1.879 178.133 176.300 -0.077 0.000 1.121 246 R CA 1.745 57.806 56.100 -0.065 0.000 0.997 246 R CB -0.530 29.738 30.300 -0.053 0.000 0.867 246 R HN 0.109 nan 8.270 nan 0.000 0.465 247 S N 0.783 116.452 115.700 -0.051 0.000 2.419 247 S HA -0.110 4.244 4.470 -0.194 0.000 0.233 247 S C 1.878 176.429 174.600 -0.082 0.000 1.016 247 S CA 0.662 58.824 58.200 -0.063 0.000 0.974 247 S CB -0.243 62.939 63.200 -0.031 0.000 0.786 247 S HN 0.437 nan 8.310 nan 0.000 0.492 248 R N 1.703 122.155 120.500 -0.080 0.000 2.075 248 R HA 0.031 4.254 4.340 -0.194 0.000 0.230 248 R C 2.867 179.110 176.300 -0.095 0.000 1.140 248 R CA 1.506 57.555 56.100 -0.084 0.000 0.928 248 R CB -1.005 29.248 30.300 -0.078 0.000 0.834 248 R HN 0.544 nan 8.270 nan 0.000 0.429 249 A N 1.250 124.008 122.820 -0.104 0.000 1.902 249 A HA -0.095 4.109 4.320 -0.194 0.000 0.217 249 A C 2.251 179.748 177.584 -0.146 0.000 1.181 249 A CA 1.168 53.137 52.037 -0.113 0.000 0.623 249 A CB -0.533 18.397 19.000 -0.116 0.000 0.818 249 A HN 0.185 nan 8.150 nan 0.000 0.443 250 L N -0.503 120.615 121.223 -0.176 0.000 2.156 250 L HA -0.108 4.116 4.340 -0.194 0.000 0.208 250 L C 2.713 179.370 176.870 -0.356 0.000 1.095 250 L CA 1.239 55.936 54.840 -0.238 0.000 0.770 250 L CB -0.369 41.555 42.059 -0.226 0.000 0.914 250 L HN 0.316 nan 8.230 nan 0.000 0.439 251 S N 0.167 115.731 115.700 -0.225 0.000 2.371 251 S HA -0.055 4.298 4.470 -0.194 0.000 0.224 251 S C 1.996 176.608 174.600 0.020 0.000 1.029 251 S CA 0.882 59.013 58.200 -0.116 0.000 0.978 251 S CB -0.219 62.998 63.200 0.028 0.000 0.833 251 S HN 0.262 nan 8.310 nan 0.000 0.466 252 L N 1.514 122.723 121.223 -0.023 0.000 2.042 252 L HA -0.207 4.016 4.340 -0.194 0.000 0.210 252 L C 2.846 179.735 176.870 0.033 0.000 1.076 252 L CA 1.292 56.141 54.840 0.015 0.000 0.749 252 L CB -0.825 41.203 42.059 -0.051 0.000 0.893 252 L HN 0.329 nan 8.230 nan 0.000 0.432 253 A N -0.204 122.567 122.820 -0.083 0.000 1.892 253 A HA -0.288 3.915 4.320 -0.194 0.000 0.218 253 A C 1.972 179.523 177.584 -0.056 0.000 1.188 253 A CA 2.151 54.131 52.037 -0.096 0.000 0.631 253 A CB -1.135 17.780 19.000 -0.140 0.000 0.822 253 A HN 0.571 nan 8.150 nan 0.000 0.447 254 H N -2.213 116.841 119.070 -0.027 0.000 2.352 254 H HA -0.120 4.319 4.556 -0.195 0.000 0.299 254 H C 1.893 177.084 175.328 -0.229 0.000 1.097 254 H CA 1.540 57.482 56.048 -0.176 0.000 1.311 254 H CB -0.285 29.318 29.762 -0.265 0.000 1.377 254 H HN 0.564 nan 8.280 nan 0.000 0.504 255 F N 1.271 121.199 119.950 -0.037 0.000 2.146 255 F HA -0.131 4.279 4.527 -0.194 0.000 0.298 255 F C 2.422 178.156 175.800 -0.110 0.000 1.096 255 F CA 1.170 59.120 58.000 -0.084 0.000 1.275 255 F CB -0.086 38.868 39.000 -0.078 0.000 1.008 255 F HN 0.171 nan 8.300 nan 0.000 0.480 256 E N 0.170 120.409 120.200 0.066 0.000 2.072 256 E HA -0.188 4.046 4.350 -0.194 0.000 0.191 256 E C 2.406 178.869 176.600 -0.229 0.000 0.985 256 E CA 0.929 57.295 56.400 -0.055 0.000 0.801 256 E CB -0.350 29.328 29.700 -0.037 0.000 0.750 256 E HN 0.372 nan 8.360 nan 0.000 0.452 257 A N 1.449 124.163 122.820 -0.176 0.000 2.024 257 A HA -0.192 4.011 4.320 -0.194 0.000 0.220 257 A C 1.482 178.885 177.584 -0.302 0.000 1.164 257 A CA 1.575 53.478 52.037 -0.223 0.000 0.643 257 A CB -0.457 18.477 19.000 -0.110 0.000 0.806 257 A HN 0.188 nan 8.150 nan 0.000 0.451 258 N N -1.411 117.139 118.700 -0.251 0.000 2.268 258 N HA 0.222 4.846 4.740 -0.194 0.000 0.204 258 N C -0.629 174.845 175.510 -0.060 0.000 1.124 258 N CA 0.049 52.998 53.050 -0.167 0.000 0.838 258 N CB -0.026 38.341 38.487 -0.201 0.000 0.994 258 N HN 0.604 nan 8.380 nan 0.000 0.489 259 H N -0.674 118.402 119.070 0.011 0.000 2.713 259 H HA -0.159 4.281 4.556 -0.194 0.000 0.311 259 H C -0.717 174.643 175.328 0.054 0.000 1.175 259 H CA 0.276 56.343 56.048 0.032 0.000 1.143 259 H CB -1.759 28.016 29.762 0.022 0.000 1.434 259 H HN 0.309 nan 8.280 nan 0.000 0.418 260 L N 1.015 122.313 121.223 0.125 0.000 2.292 260 L HA 0.179 4.402 4.340 -0.194 0.000 0.284 260 L C 0.745 177.731 176.870 0.193 0.000 1.065 260 L CA -0.458 54.485 54.840 0.172 0.000 0.806 260 L CB 0.805 42.991 42.059 0.211 0.000 1.175 260 L HN 0.284 nan 8.230 nan 0.000 0.431 261 D N 4.159 124.664 120.400 0.176 0.000 2.348 261 D HA 0.078 4.601 4.640 -0.194 0.000 0.253 261 D C 0.420 176.834 176.300 0.191 0.000 1.161 261 D CA 0.048 54.133 54.000 0.142 0.000 0.876 261 D CB 1.296 42.161 40.800 0.107 0.000 1.160 261 D HN 0.454 nan 8.370 nan 0.000 0.459 262 M N 3.196 122.859 119.600 0.104 0.000 2.453 262 M HA 0.104 4.467 4.480 -0.194 0.000 0.239 262 M C 1.862 178.162 176.300 0.000 0.000 1.151 262 M CA -0.370 54.969 55.300 0.065 0.000 0.989 262 M CB 0.371 32.884 32.600 -0.144 0.000 1.548 262 M HN 0.494 nan 8.290 nan 0.000 0.479 263 A N 1.806 124.628 122.820 0.002 0.000 1.929 263 A HA -0.210 3.994 4.320 -0.194 0.000 0.221 263 A C 1.563 179.087 177.584 -0.099 0.000 1.211 263 A CA 1.984 53.998 52.037 -0.037 0.000 0.657 263 A CB -0.499 18.490 19.000 -0.018 0.000 0.827 263 A HN 0.546 nan 8.150 nan 0.000 0.462 264 N N -0.318 118.260 118.700 -0.205 0.000 2.321 264 N HA 0.111 4.734 4.740 -0.194 0.000 0.242 264 N C -0.877 174.253 175.510 -0.634 0.000 1.141 264 N CA 0.067 52.903 53.050 -0.356 0.000 0.864 264 N CB 0.247 38.521 38.487 -0.355 0.000 1.100 264 N HN 0.573 nan 8.380 nan 0.000 0.510 265 H N 0.411 119.438 119.070 -0.072 0.000 2.727 265 H HA 0.357 4.797 4.556 -0.194 0.000 0.330 265 H C -0.416 174.800 175.328 -0.185 0.000 0.986 265 H CA -0.444 55.520 56.048 -0.139 0.000 1.251 265 H CB 1.398 30.965 29.762 -0.326 0.000 1.493 265 H HN -0.052 nan 8.280 nan 0.000 0.515 266 Q N 2.359 122.145 119.800 -0.024 0.000 2.282 266 Q HA 0.490 4.714 4.340 -0.194 0.000 0.260 266 Q C -0.414 175.547 176.000 -0.066 0.000 0.964 266 Q CA -0.465 55.310 55.803 -0.046 0.000 0.880 266 Q CB 2.363 31.102 28.738 0.002 0.000 1.286 266 Q HN 0.497 nan 8.270 nan 0.000 0.445 267 L N 2.129 123.297 121.223 -0.092 0.000 2.313 267 L HA 0.721 4.945 4.340 -0.194 0.000 0.283 267 L C -0.836 175.975 176.870 -0.099 0.000 1.013 267 L CA -1.087 53.695 54.840 -0.097 0.000 0.816 267 L CB 1.492 43.488 42.059 -0.104 0.000 1.236 267 L HN 0.286 nan 8.230 nan 0.000 0.419 268 V N 3.862 123.699 119.914 -0.129 0.000 2.588 268 V HA 0.431 4.435 4.120 -0.194 0.000 0.304 268 V C -0.260 175.743 176.094 -0.153 0.000 1.042 268 V CA -0.673 61.541 62.300 -0.143 0.000 0.877 268 V CB 2.597 34.308 31.823 -0.187 0.000 0.996 268 V HN 0.404 nan 8.190 nan 0.000 0.425 269 V N 5.873 125.712 119.914 -0.125 0.000 2.334 269 V HA 0.709 4.712 4.120 -0.194 0.000 0.281 269 V C -0.211 175.814 176.094 -0.114 0.000 1.016 269 V CA -0.164 62.069 62.300 -0.111 0.000 0.832 269 V CB 1.101 32.874 31.823 -0.083 0.000 0.999 269 V HN 0.922 nan 8.190 nan 0.000 0.439 270 M N 3.313 122.835 119.600 -0.129 0.000 2.529 270 M HA 0.256 4.619 4.480 -0.194 0.000 0.291 270 M C -1.811 174.396 176.300 -0.155 0.000 1.093 270 M CA -0.491 54.736 55.300 -0.121 0.000 0.890 270 M CB 1.858 34.398 32.600 -0.100 0.000 1.794 270 M HN 0.681 nan 8.290 nan 0.000 0.524 271 D N 2.621 122.957 120.400 -0.106 0.000 2.450 271 D HA 0.089 4.612 4.640 -0.194 0.000 0.247 271 D C 0.782 176.958 176.300 -0.206 0.000 1.162 271 D CA 0.311 54.244 54.000 -0.111 0.000 0.879 271 D CB 1.469 42.276 40.800 0.012 0.000 1.163 271 D HN 0.454 nan 8.370 nan 0.000 0.472 272 V N 4.858 124.496 119.914 -0.461 0.000 2.332 272 V HA -0.285 3.718 4.120 -0.194 0.000 0.248 272 V C 1.966 177.663 176.094 -0.662 0.000 1.055 272 V CA 1.513 63.338 62.300 -0.792 0.000 1.038 272 V CB -0.621 30.343 31.823 -1.431 0.000 0.651 272 V HN 0.557 nan 8.190 nan 0.000 0.450 273 F N 0.507 120.382 119.950 -0.125 0.000 2.161 273 F HA -0.186 4.224 4.527 -0.195 0.000 0.300 273 F C 2.295 178.152 175.800 0.095 0.000 1.089 273 F CA 1.700 59.773 58.000 0.122 0.000 1.282 273 F CB -0.736 38.345 39.000 0.136 0.000 1.010 273 F HN 0.232 nan 8.300 nan 0.000 0.485 274 D N -1.209 119.290 120.400 0.166 0.000 2.178 274 D HA -0.210 4.313 4.640 -0.194 0.000 0.202 274 D C 2.006 178.347 176.300 0.068 0.000 0.974 274 D CA 1.068 55.132 54.000 0.106 0.000 0.841 274 D CB -0.715 40.120 40.800 0.057 0.000 0.953 274 D HN 0.313 nan 8.370 nan 0.000 0.478 275 Y N 0.515 120.733 120.300 -0.138 0.000 2.181 275 Y HA -0.231 4.202 4.550 -0.194 0.000 0.288 275 Y C 1.982 177.874 175.900 -0.014 0.000 1.146 275 Y CA 1.298 59.307 58.100 -0.152 0.000 1.164 275 Y CB -0.348 37.896 38.460 -0.361 0.000 0.982 275 Y HN -0.193 nan 8.280 nan 0.000 0.515 276 F N 0.559 120.539 119.950 0.050 0.000 2.095 276 F HA -0.227 4.184 4.527 -0.194 0.000 0.298 276 F C 2.286 178.069 175.800 -0.028 0.000 1.104 276 F CA 1.879 59.887 58.000 0.013 0.000 1.232 276 F CB -0.866 38.148 39.000 0.024 0.000 0.987 276 F HN -0.049 nan 8.300 nan 0.000 0.475 277 K N -1.096 119.425 120.400 0.201 0.000 2.026 277 K HA -0.234 3.969 4.320 -0.194 0.000 0.208 277 K C 2.041 178.657 176.600 0.025 0.000 1.048 277 K CA 1.744 58.090 56.287 0.098 0.000 0.929 277 K CB -0.688 31.874 32.500 0.104 0.000 0.713 277 K HN 0.244 nan 8.250 nan 0.000 0.439 278 Y N 1.313 121.541 120.300 -0.119 0.000 2.097 278 Y HA -0.297 4.137 4.550 -0.194 0.000 0.282 278 Y C 2.192 177.995 175.900 -0.162 0.000 1.152 278 Y CA 1.668 59.686 58.100 -0.136 0.000 1.136 278 Y CB -0.484 37.847 38.460 -0.214 0.000 0.975 278 Y HN 0.068 nan 8.280 nan 0.000 0.498 279 A N 0.828 123.494 122.820 -0.257 0.000 1.908 279 A HA -0.262 3.942 4.320 -0.194 0.000 0.218 279 A C 2.414 179.918 177.584 -0.133 0.000 1.181 279 A CA 2.031 53.944 52.037 -0.207 0.000 0.627 279 A CB -0.941 17.987 19.000 -0.119 0.000 0.818 279 A HN 0.598 nan 8.150 nan 0.000 0.445 280 R N -0.530 119.911 120.500 -0.098 0.000 2.073 280 R HA -0.154 4.069 4.340 -0.194 0.000 0.234 280 R C 2.429 178.539 176.300 -0.316 0.000 1.134 280 R CA 1.709 57.737 56.100 -0.120 0.000 0.952 280 R CB -0.353 29.913 30.300 -0.057 0.000 0.850 280 R HN 0.529 nan 8.270 nan 0.000 0.433 281 R N -0.614 119.655 120.500 -0.384 0.000 2.105 281 R HA -0.146 4.078 4.340 -0.194 0.000 0.239 281 R C 1.152 176.895 176.300 -0.928 0.000 1.135 281 R CA 1.681 57.418 56.100 -0.606 0.000 0.967 281 R CB -0.113 29.839 30.300 -0.580 0.000 0.861 281 R HN 0.465 nan 8.270 nan 0.000 0.442 282 H N -1.022 117.706 119.070 -0.571 0.000 2.517 282 H HA 0.086 4.525 4.556 -0.194 0.000 0.282 282 H C -0.218 174.939 175.328 -0.284 0.000 1.023 282 H CA 0.211 55.977 56.048 -0.471 0.000 1.169 282 H CB 0.359 29.811 29.762 -0.517 0.000 1.454 282 H HN 0.342 nan 8.280 nan 0.000 0.556 283 H N -0.803 118.214 119.070 -0.089 0.000 2.899 283 H HA -0.146 4.293 4.556 -0.194 0.000 0.282 283 H C 0.105 175.399 175.328 -0.057 0.000 1.198 283 H CA 0.372 56.382 56.048 -0.063 0.000 1.140 283 H CB -2.175 27.552 29.762 -0.059 0.000 1.317 283 H HN 0.322 nan 8.280 nan 0.000 0.375 284 L N 1.345 122.577 121.223 0.014 0.000 2.371 284 L HA 0.402 4.625 4.340 -0.194 0.000 0.272 284 L C 1.065 177.908 176.870 -0.044 0.000 1.124 284 L CA 0.339 55.149 54.840 -0.050 0.000 0.816 284 L CB 1.323 43.389 42.059 0.011 0.000 1.129 284 L HN 0.272 nan 8.230 nan 0.000 0.448 285 T N -1.226 113.194 114.554 -0.223 0.000 2.916 285 T HA 0.630 4.863 4.350 -0.194 0.000 0.305 285 T C -1.066 173.442 174.700 -0.319 0.000 1.119 285 T CA -0.853 61.192 62.100 -0.093 0.000 1.008 285 T CB 1.447 70.309 68.868 -0.010 0.000 1.129 285 T HN 0.280 nan 8.240 nan 0.000 0.480 286 Y N 0.309 120.660 120.300 0.086 0.000 2.477 286 Y HA 0.399 4.833 4.550 -0.194 0.000 0.347 286 Y C 0.757 176.697 175.900 0.067 0.000 0.981 286 Y CA -1.096 57.051 58.100 0.079 0.000 1.033 286 Y CB 1.871 40.386 38.460 0.092 0.000 1.245 286 Y HN 0.618 nan 8.280 nan 0.000 0.455 287 D N 1.697 122.219 120.400 0.203 0.000 2.144 287 D HA -0.005 4.519 4.640 -0.194 0.000 0.200 287 D C 0.041 176.421 176.300 0.134 0.000 0.978 287 D CA 1.793 55.875 54.000 0.136 0.000 0.833 287 D CB 0.456 41.319 40.800 0.106 0.000 0.961 287 D HN 0.369 nan 8.370 nan 0.000 0.470 288 I N 0.619 121.280 120.570 0.152 0.000 2.569 288 I HA 0.289 4.342 4.170 -0.194 0.000 0.290 288 I C -0.721 175.444 176.117 0.080 0.000 1.088 288 I CA -0.544 60.817 61.300 0.102 0.000 1.047 288 I CB 2.917 40.963 38.000 0.075 0.000 1.237 288 I HN -0.314 nan 8.210 nan 0.000 0.421 289 I N 6.744 127.347 120.570 0.055 0.000 2.410 289 I HA 0.457 4.511 4.170 -0.194 0.000 0.286 289 I C -0.596 175.521 176.117 -0.000 0.000 1.009 289 I CA -0.489 60.821 61.300 0.016 0.000 1.111 289 I CB 1.645 39.680 38.000 0.058 0.000 1.262 289 I HN 0.356 nan 8.210 nan 0.000 0.443 290 I N 7.089 127.631 120.570 -0.047 0.000 2.336 290 I HA 0.421 4.475 4.170 -0.194 0.000 0.292 290 I C -0.275 175.843 176.117 0.002 0.000 0.991 290 I CA -0.405 60.844 61.300 -0.084 0.000 1.227 290 I CB 1.375 39.237 38.000 -0.229 0.000 1.366 290 I HN 0.371 nan 8.210 nan 0.000 0.466 291 I N 5.538 126.154 120.570 0.077 0.000 2.418 291 I HA 0.324 4.377 4.170 -0.194 0.000 0.287 291 I C -0.955 175.271 176.117 0.182 0.000 1.008 291 I CA -0.239 61.157 61.300 0.161 0.000 1.104 291 I CB 1.686 39.804 38.000 0.196 0.000 1.264 291 I HN 0.508 nan 8.210 nan 0.000 0.438 292 D N 8.328 128.806 120.400 0.130 0.000 2.668 292 D HA 0.282 4.806 4.640 -0.194 0.000 0.247 292 D C -2.665 173.490 176.300 -0.241 0.000 1.268 292 D CA -1.136 52.894 54.000 0.050 0.000 0.842 292 D CB 1.565 42.487 40.800 0.204 0.000 1.399 292 D HN 0.143 nan 8.370 nan 0.000 0.530 293 P HA 0.417 nan 4.420 nan 0.000 0.278 293 P C -2.605 174.377 177.300 -0.532 0.000 1.266 293 P CA -1.373 60.949 63.100 -1.296 0.000 0.807 293 P CB 0.546 31.062 31.700 -1.973 0.000 1.094 294 P HA 0.023 nan 4.420 nan 0.000 0.274 294 P C 0.989 178.309 177.300 0.034 0.000 1.256 294 P CA -0.079 62.931 63.100 -0.150 0.000 0.795 294 P CB 0.381 32.040 31.700 -0.069 0.000 1.038 295 S N 0.292 116.044 115.700 0.087 0.000 2.414 295 S HA 0.010 4.364 4.470 -0.194 0.000 0.227 295 S C 0.360 175.138 174.600 0.297 0.000 1.022 295 S CA 0.361 58.660 58.200 0.165 0.000 0.958 295 S CB -0.579 62.674 63.200 0.088 0.000 0.797 295 S HN 0.504 nan 8.310 nan 0.000 0.493 296 F N 0.984 121.004 119.950 0.118 0.000 2.574 296 F HA 0.715 5.125 4.527 -0.195 0.000 0.313 296 F C -0.818 175.079 175.800 0.163 0.000 1.130 296 F CA -0.795 57.283 58.000 0.130 0.000 0.936 296 F CB 1.516 40.552 39.000 0.061 0.000 1.219 296 F HN 0.247 nan 8.300 nan 0.000 0.445 297 A N 4.636 127.203 122.820 -0.422 0.000 2.539 297 A HA 0.867 5.071 4.320 -0.194 0.000 0.296 297 A C -1.649 175.661 177.584 -0.458 0.000 1.073 297 A CA -1.089 50.760 52.037 -0.313 0.000 0.700 297 A CB 1.565 20.554 19.000 -0.018 0.000 1.296 297 A HN 0.756 nan 8.150 nan 0.000 0.405 298 R N 1.804 122.151 120.500 -0.255 0.000 2.310 298 R HA 0.774 4.997 4.340 -0.194 0.000 0.316 298 R C -0.367 175.902 176.300 -0.052 0.000 1.004 298 R CA -0.306 55.691 56.100 -0.172 0.000 0.900 298 R CB 0.381 30.638 30.300 -0.071 0.000 1.152 298 R HN 0.930 nan 8.270 nan 0.000 0.513 302 E N 0.126 120.323 120.200 -0.005 0.000 2.403 302 E HA 0.402 4.636 4.350 -0.194 0.000 0.280 302 E C -1.536 175.062 176.600 -0.005 0.000 1.101 302 E CA -1.011 55.361 56.400 -0.047 0.000 0.856 302 E CB 1.823 31.419 29.700 -0.175 0.000 1.303 302 E HN 0.057 nan 8.360 nan 0.000 0.441 303 V N 2.546 122.449 119.914 -0.018 0.000 2.435 303 V HA 0.479 4.483 4.120 -0.194 0.000 0.290 303 V C -0.668 175.439 176.094 0.022 0.000 1.030 303 V CA -0.492 61.790 62.300 -0.031 0.000 0.881 303 V CB 1.156 32.956 31.823 -0.039 0.000 0.983 303 V HN 0.545 nan 8.190 nan 0.000 0.445 304 F N 4.349 124.222 119.950 -0.129 0.000 2.426 304 F HA 0.672 5.082 4.527 -0.195 0.000 0.348 304 F C 0.158 175.939 175.800 -0.032 0.000 1.124 304 F CA -0.007 57.981 58.000 -0.019 0.000 1.008 304 F CB 1.688 40.753 39.000 0.108 0.000 1.139 304 F HN 0.445 nan 8.300 nan 0.000 0.452 305 S N 5.498 120.750 115.700 -0.746 0.000 2.552 305 S HA 0.334 4.687 4.470 -0.194 0.000 0.314 305 S C 0.401 174.531 174.600 -0.784 0.000 1.099 305 S CA -0.637 57.297 58.200 -0.443 0.000 1.070 305 S CB 1.610 64.778 63.200 -0.053 0.000 0.998 305 S HN 0.733 nan 8.310 nan 0.000 0.474 306 V N 5.062 124.726 119.914 -0.416 0.000 2.407 306 V HA -0.099 3.904 4.120 -0.194 0.000 0.248 306 V C 2.311 178.449 176.094 0.074 0.000 1.055 306 V CA 2.675 64.937 62.300 -0.063 0.000 1.049 306 V CB -0.635 31.352 31.823 0.273 0.000 0.662 306 V HN 0.973 nan 8.190 nan 0.000 0.455 307 S N -0.878 114.844 115.700 0.037 0.000 2.387 307 S HA -0.277 4.077 4.470 -0.194 0.000 0.230 307 S C 1.977 176.638 174.600 0.102 0.000 1.035 307 S CA 2.248 60.495 58.200 0.078 0.000 1.014 307 S CB -0.227 63.001 63.200 0.047 0.000 0.836 307 S HN 0.627 nan 8.310 nan 0.000 0.466 308 K N -0.285 120.138 120.400 0.039 0.000 2.313 308 K HA 0.074 4.277 4.320 -0.194 0.000 0.197 308 K C 0.465 177.157 176.600 0.152 0.000 1.061 308 K CA 0.634 56.977 56.287 0.092 0.000 0.980 308 K CB 0.378 32.903 32.500 0.041 0.000 0.888 308 K HN 0.116 nan 8.250 nan 0.000 0.502 309 D N -0.671 119.709 120.400 -0.033 0.000 2.441 309 D HA -0.029 4.495 4.640 -0.194 0.000 0.210 309 D C 1.007 177.363 176.300 0.093 0.000 1.102 309 D CA 0.026 53.974 54.000 -0.087 0.000 0.840 309 D CB 0.196 40.863 40.800 -0.222 0.000 0.990 309 D HN 0.139 nan 8.370 nan 0.000 0.505 310 Y N 1.823 122.216 120.300 0.156 0.000 2.207 310 Y HA -0.322 4.111 4.550 -0.195 0.000 0.287 310 Y C 2.488 178.517 175.900 0.215 0.000 1.156 310 Y CA 2.193 60.486 58.100 0.322 0.000 1.182 310 Y CB -0.094 38.615 38.460 0.414 0.000 0.979 310 Y HN 0.220 nan 8.280 nan 0.000 0.521 311 H N -1.456 117.834 119.070 0.366 0.000 2.390 311 H HA -0.157 4.282 4.556 -0.194 0.000 0.298 311 H C 1.911 177.324 175.328 0.141 0.000 1.106 311 H CA 1.838 58.014 56.048 0.213 0.000 1.297 311 H CB -0.574 29.269 29.762 0.135 0.000 1.375 311 H HN 0.175 nan 8.280 nan 0.000 0.509 312 K N 0.641 120.791 120.400 -0.418 0.000 2.074 312 K HA -0.126 4.077 4.320 -0.194 0.000 0.209 312 K C 2.284 178.859 176.600 -0.041 0.000 1.048 312 K CA 1.765 57.962 56.287 -0.149 0.000 0.926 312 K CB -0.204 32.282 32.500 -0.024 0.000 0.713 312 K HN 0.350 nan 8.250 nan 0.000 0.444 313 L N 0.819 122.055 121.223 0.023 0.000 2.056 313 L HA -0.178 4.045 4.340 -0.194 0.000 0.207 313 L C 2.411 179.219 176.870 -0.104 0.000 1.078 313 L CA 0.712 55.544 54.840 -0.014 0.000 0.749 313 L CB -0.484 41.545 42.059 -0.051 0.000 0.901 313 L HN 0.140 nan 8.230 nan 0.000 0.433 314 I N -0.151 120.388 120.570 -0.052 0.000 2.163 314 I HA -0.257 3.796 4.170 -0.194 0.000 0.240 314 I C 2.738 178.665 176.117 -0.316 0.000 1.081 314 I CA 1.381 62.579 61.300 -0.171 0.000 1.353 314 I CB -1.039 36.864 38.000 -0.161 0.000 1.054 314 I HN 0.343 nan 8.210 nan 0.000 0.407 315 R N 0.903 121.262 120.500 -0.237 0.000 2.094 315 R HA -0.235 3.988 4.340 -0.194 0.000 0.239 315 R C 2.276 178.387 176.300 -0.314 0.000 1.137 315 R CA 2.006 57.970 56.100 -0.227 0.000 0.943 315 R CB -0.104 30.140 30.300 -0.094 0.000 0.850 315 R HN 0.500 nan 8.270 nan 0.000 0.433 316 Q N -1.428 118.073 119.800 -0.497 0.000 2.187 316 Q HA -0.016 4.208 4.340 -0.194 0.000 0.199 316 Q C 2.072 177.613 176.000 -0.766 0.000 0.957 316 Q CA 1.002 56.340 55.803 -0.776 0.000 0.857 316 Q CB 0.029 27.998 28.738 -1.282 0.000 0.929 316 Q HN 0.524 nan 8.270 nan 0.000 0.453 317 G N 1.371 109.805 108.800 -0.611 0.000 2.418 317 G HA2 -0.229 3.615 3.960 -0.194 0.000 0.217 317 G HA3 -0.229 3.615 3.960 -0.194 0.000 0.217 317 G C 1.418 176.279 174.900 -0.064 0.000 1.158 317 G CA 0.472 45.526 45.100 -0.077 0.000 0.771 317 G HN 0.173 nan 8.290 nan 0.000 0.545 318 L N 0.507 121.625 121.223 -0.176 0.000 2.127 318 L HA -0.095 4.128 4.340 -0.194 0.000 0.211 318 L C 2.884 179.721 176.870 -0.056 0.000 1.089 318 L CA 1.201 55.960 54.840 -0.135 0.000 0.757 318 L CB -0.385 41.530 42.059 -0.239 0.000 0.899 318 L HN 0.340 nan 8.230 nan 0.000 0.434 319 E N 0.595 120.751 120.200 -0.074 0.000 2.204 319 E HA -0.201 4.033 4.350 -0.194 0.000 0.195 319 E C 1.627 178.249 176.600 0.036 0.000 0.990 319 E CA 1.443 57.828 56.400 -0.025 0.000 0.821 319 E CB -0.113 29.557 29.700 -0.050 0.000 0.750 319 E HN 0.717 nan 8.360 nan 0.000 0.477 320 I N -1.519 119.102 120.570 0.084 0.000 3.927 320 I HA 0.262 4.315 4.170 -0.194 0.000 0.332 320 I C 0.017 176.251 176.117 0.195 0.000 1.485 320 I CA -0.673 60.726 61.300 0.164 0.000 1.131 320 I CB 0.375 38.537 38.000 0.271 0.000 1.092 320 I HN -0.138 nan 8.210 nan 0.000 0.410 321 L N 1.791 123.091 121.223 0.129 0.000 2.292 321 L HA 0.508 4.731 4.340 -0.194 0.000 0.284 321 L C 0.494 177.420 176.870 0.094 0.000 1.065 321 L CA 0.249 55.166 54.840 0.128 0.000 0.806 321 L CB 1.472 43.587 42.059 0.093 0.000 1.175 321 L HN 0.169 nan 8.230 nan 0.000 0.431 322 S N 3.014 118.770 115.700 0.094 0.000 2.558 322 S HA -0.036 4.317 4.470 -0.194 0.000 0.287 322 S C 0.031 174.667 174.600 0.060 0.000 1.321 322 S CA -0.184 58.054 58.200 0.063 0.000 1.048 322 S CB 0.030 63.265 63.200 0.058 0.000 0.844 322 S HN 0.723 nan 8.310 nan 0.000 0.512 323 E N 1.891 122.118 120.200 0.046 0.000 2.608 323 E HA -0.147 4.087 4.350 -0.194 0.000 0.259 323 E C -0.065 176.562 176.600 0.046 0.000 0.951 323 E CA 0.500 56.926 56.400 0.043 0.000 0.945 323 E CB -0.380 29.339 29.700 0.030 0.000 0.916 323 E HN 0.654 nan 8.360 nan 0.000 0.477 324 N N 1.544 120.273 118.700 0.049 0.000 2.741 324 N HA -0.193 4.431 4.740 -0.194 0.000 0.250 324 N C -0.089 175.455 175.510 0.057 0.000 1.115 324 N CA 0.474 53.552 53.050 0.047 0.000 0.724 324 N CB -1.086 37.423 38.487 0.037 0.000 1.090 324 N HN 0.607 nan 8.380 nan 0.000 0.558 325 G N -0.348 108.494 108.800 0.070 0.000 2.599 325 G HA2 0.589 4.433 3.960 -0.194 0.000 0.264 325 G HA3 0.589 4.433 3.960 -0.194 0.000 0.264 325 G C -0.203 174.746 174.900 0.083 0.000 1.200 325 G CA -0.510 44.638 45.100 0.081 0.000 0.896 325 G HN 0.136 nan 8.290 nan 0.000 0.536 326 L N 0.220 121.492 121.223 0.082 0.000 2.341 326 L HA 0.467 4.691 4.340 -0.194 0.000 0.278 326 L C -0.335 176.585 176.870 0.083 0.000 1.005 326 L CA -0.617 54.269 54.840 0.078 0.000 0.818 326 L CB 2.047 44.144 42.059 0.064 0.000 1.259 326 L HN 0.299 nan 8.230 nan 0.000 0.418 327 I N 4.139 124.766 120.570 0.095 0.000 2.336 327 I HA 0.346 4.399 4.170 -0.194 0.000 0.292 327 I C -0.236 175.938 176.117 0.095 0.000 0.991 327 I CA -0.399 60.958 61.300 0.095 0.000 1.227 327 I CB 1.824 39.890 38.000 0.109 0.000 1.366 327 I HN 0.426 nan 8.210 nan 0.000 0.466 328 I N 6.417 127.027 120.570 0.067 0.000 2.307 328 I HA 0.354 4.407 4.170 -0.194 0.000 0.287 328 I C 0.280 176.474 176.117 0.127 0.000 1.054 328 I CA -0.329 61.007 61.300 0.058 0.000 1.218 328 I CB 1.100 39.058 38.000 -0.070 0.000 1.398 328 I HN 0.573 nan 8.210 nan 0.000 0.475 329 A N 5.029 127.997 122.820 0.246 0.000 2.280 329 A HA 0.558 4.762 4.320 -0.194 0.000 0.320 329 A C -0.033 177.860 177.584 0.515 0.000 1.366 329 A CA -0.270 52.019 52.037 0.420 0.000 0.938 329 A CB 0.747 19.960 19.000 0.354 0.000 1.157 329 A HN 0.592 nan 8.150 nan 0.000 0.536 330 S N 1.719 117.681 115.700 0.436 0.000 2.537 330 S HA 0.817 5.171 4.470 -0.194 0.000 0.301 330 S C -0.280 174.400 174.600 0.134 0.000 1.092 330 S CA -0.176 58.179 58.200 0.258 0.000 1.048 330 S CB 1.552 64.850 63.200 0.163 0.000 1.053 330 S HN 1.028 nan 8.310 nan 0.000 0.501 331 T N 1.515 115.962 114.554 -0.179 0.000 2.956 331 T HA 0.391 4.625 4.350 -0.194 0.000 0.312 331 T C 0.301 174.890 174.700 -0.186 0.000 1.151 331 T CA -0.641 61.283 62.100 -0.293 0.000 1.024 331 T CB 0.818 69.239 68.868 -0.745 0.000 1.140 331 T HN 0.826 nan 8.240 nan 0.000 0.473 332 N N 2.346 120.980 118.700 -0.110 0.000 2.336 332 N HA 0.330 4.954 4.740 -0.194 0.000 0.189 332 N C 0.574 176.107 175.510 0.038 0.000 1.113 332 N CA -0.489 52.571 53.050 0.018 0.000 0.858 332 N CB 0.425 38.855 38.487 -0.096 0.000 0.970 332 N HN 0.554 nan 8.380 nan 0.000 0.471 333 A N 0.557 123.350 122.820 -0.045 0.000 2.451 333 A HA 0.562 4.765 4.320 -0.194 0.000 0.266 333 A C 1.401 178.993 177.584 0.013 0.000 1.119 333 A CA -0.165 51.855 52.037 -0.029 0.000 0.786 333 A CB 0.237 19.216 19.000 -0.034 0.000 1.061 333 A HN 0.414 nan 8.150 nan 0.000 0.503 334 A N 3.012 125.841 122.820 0.015 0.000 2.019 334 A HA -0.128 4.075 4.320 -0.194 0.000 0.219 334 A C 1.440 179.049 177.584 0.042 0.000 1.164 334 A CA 1.847 53.920 52.037 0.060 0.000 0.644 334 A CB -0.442 18.568 19.000 0.017 0.000 0.805 334 A HN 0.830 nan 8.150 nan 0.000 0.449 335 N N -1.354 117.357 118.700 0.019 0.000 2.398 335 N HA 0.198 4.822 4.740 -0.194 0.000 0.188 335 N C 0.097 175.620 175.510 0.022 0.000 1.122 335 N CA 0.242 53.301 53.050 0.016 0.000 0.866 335 N CB 0.164 38.655 38.487 0.006 0.000 0.970 335 N HN 0.466 nan 8.380 nan 0.000 0.462 336 M N 1.481 121.092 119.600 0.019 0.000 2.072 336 M HA 0.191 4.554 4.480 -0.194 0.000 0.331 336 M C -0.201 176.128 176.300 0.048 0.000 1.004 336 M CA -0.556 54.763 55.300 0.032 0.000 0.952 336 M CB 0.906 33.511 32.600 0.008 0.000 1.511 336 M HN 0.128 nan 8.290 nan 0.000 0.422 337 T N 0.621 115.217 114.554 0.071 0.000 2.748 337 T HA 0.151 4.384 4.350 -0.194 0.000 0.304 337 T C 1.246 176.027 174.700 0.135 0.000 1.041 337 T CA -0.846 61.302 62.100 0.080 0.000 1.033 337 T CB 0.796 69.704 68.868 0.067 0.000 0.995 337 T HN 0.460 nan 8.240 nan 0.000 0.536 338 V N 1.603 121.594 119.914 0.129 0.000 2.282 338 V HA -0.202 3.802 4.120 -0.194 0.000 0.249 338 V C 3.050 179.288 176.094 0.241 0.000 1.057 338 V CA 2.620 65.040 62.300 0.201 0.000 1.032 338 V CB -1.169 30.727 31.823 0.120 0.000 0.645 338 V HN 1.039 nan 8.190 nan 0.000 0.447 339 S N -0.961 114.822 115.700 0.140 0.000 2.383 339 S HA -0.238 4.115 4.470 -0.194 0.000 0.227 339 S C 1.924 176.581 174.600 0.094 0.000 1.026 339 S CA 1.374 59.627 58.200 0.089 0.000 0.981 339 S CB -0.295 62.936 63.200 0.052 0.000 0.818 339 S HN 0.669 nan 8.310 nan 0.000 0.472 340 Q N -0.218 119.654 119.800 0.119 0.000 2.119 340 Q HA -0.056 4.167 4.340 -0.194 0.000 0.201 340 Q C 1.859 177.980 176.000 0.203 0.000 0.972 340 Q CA 1.176 57.057 55.803 0.129 0.000 0.847 340 Q CB -0.239 28.567 28.738 0.113 0.000 0.903 340 Q HN 0.494 nan 8.270 nan 0.000 0.433 341 F N 1.701 121.689 119.950 0.063 0.000 2.084 341 F HA -0.127 4.284 4.527 -0.193 0.000 0.296 341 F C 2.067 177.906 175.800 0.067 0.000 1.111 341 F CA 1.413 59.445 58.000 0.053 0.000 1.224 341 F CB -0.249 38.803 39.000 0.087 0.000 0.991 341 F HN -0.155 nan 8.300 nan 0.000 0.471 342 K N 0.340 120.751 120.400 0.019 0.000 2.044 342 K HA -0.292 3.911 4.320 -0.194 0.000 0.210 342 K C 2.328 178.875 176.600 -0.088 0.000 1.049 342 K CA 2.008 58.165 56.287 -0.216 0.000 0.927 342 K CB -0.249 32.095 32.500 -0.260 0.000 0.713 342 K HN 0.204 nan 8.250 nan 0.000 0.443 343 K N 0.331 120.729 120.400 -0.004 0.000 2.032 343 K HA -0.197 4.006 4.320 -0.194 0.000 0.209 343 K C 2.225 178.860 176.600 0.058 0.000 1.048 343 K CA 1.559 57.862 56.287 0.027 0.000 0.927 343 K CB 0.055 32.578 32.500 0.039 0.000 0.712 343 K HN 0.113 nan 8.250 nan 0.000 0.441 344 Q N 0.432 120.290 119.800 0.096 0.000 2.112 344 Q HA -0.198 4.026 4.340 -0.194 0.000 0.206 344 Q C 2.206 178.298 176.000 0.154 0.000 0.987 344 Q CA 1.717 57.623 55.803 0.171 0.000 0.858 344 Q CB -0.232 28.674 28.738 0.280 0.000 0.905 344 Q HN 0.471 nan 8.270 nan 0.000 0.420 345 I N 0.911 121.498 120.570 0.028 0.000 2.179 345 I HA -0.245 3.808 4.170 -0.194 0.000 0.242 345 I C 2.223 178.456 176.117 0.193 0.000 1.088 345 I CA 0.973 62.311 61.300 0.063 0.000 1.357 345 I CB -0.250 37.705 38.000 -0.075 0.000 1.051 345 I HN 0.105 nan 8.210 nan 0.000 0.409 346 E N 0.931 121.230 120.200 0.166 0.000 2.110 346 E HA -0.266 3.967 4.350 -0.194 0.000 0.193 346 E C 2.021 178.711 176.600 0.149 0.000 0.988 346 E CA 1.098 57.611 56.400 0.188 0.000 0.804 346 E CB -0.324 29.459 29.700 0.138 0.000 0.745 346 E HN 0.455 nan 8.360 nan 0.000 0.458 347 K N 0.472 120.933 120.400 0.102 0.000 2.032 347 K HA -0.130 4.073 4.320 -0.194 0.000 0.209 347 K C 2.216 178.867 176.600 0.084 0.000 1.048 347 K CA 1.591 57.912 56.287 0.056 0.000 0.927 347 K CB -0.449 32.041 32.500 -0.017 0.000 0.712 347 K HN 0.149 nan 8.250 nan 0.000 0.441 348 G N 0.237 109.111 108.800 0.123 0.000 2.469 348 G HA2 -0.252 3.592 3.960 -0.194 0.000 0.220 348 G HA3 -0.252 3.592 3.960 -0.194 0.000 0.220 348 G C 1.278 176.127 174.900 -0.085 0.000 1.136 348 G CA 0.791 45.915 45.100 0.041 0.000 0.759 348 G HN 0.315 nan 8.290 nan 0.000 0.562 349 F N 1.391 121.282 119.950 -0.098 0.000 2.407 349 F HA 0.188 4.598 4.527 -0.194 0.000 0.299 349 F C 2.356 178.115 175.800 -0.069 0.000 1.097 349 F CA 0.745 58.640 58.000 -0.174 0.000 1.422 349 F CB -0.039 38.674 39.000 -0.478 0.000 1.067 349 F HN 0.414 nan 8.300 nan 0.000 0.539 350 G N 0.550 109.434 108.800 0.140 0.000 2.622 350 G HA2 -0.434 3.409 3.960 -0.194 0.000 0.307 350 G HA3 -0.434 3.409 3.960 -0.194 0.000 0.307 350 G C 1.066 176.046 174.900 0.132 0.000 1.226 350 G CA 0.718 45.882 45.100 0.106 0.000 0.997 350 G HN 0.312 nan 8.290 nan 0.000 0.551 351 K N 0.961 121.425 120.400 0.106 0.000 2.459 351 K HA 0.134 4.338 4.320 -0.194 0.000 0.193 351 K C 1.472 178.147 176.600 0.126 0.000 1.030 351 K CA 0.498 56.844 56.287 0.098 0.000 1.026 351 K CB 0.184 32.721 32.500 0.062 0.000 0.809 351 K HN 0.529 nan 8.250 nan 0.000 0.504 352 Q N 2.452 122.358 119.800 0.177 0.000 2.262 352 Q HA -0.013 4.210 4.340 -0.194 0.000 0.272 352 Q C -0.941 175.211 176.000 0.254 0.000 1.076 352 Q CA 0.033 55.959 55.803 0.205 0.000 0.905 352 Q CB 0.508 29.401 28.738 0.259 0.000 1.182 352 Q HN -0.030 nan 8.270 nan 0.000 0.390 353 K N 4.629 125.109 120.400 0.133 0.000 2.569 353 K HA -0.096 4.107 4.320 -0.194 0.000 0.280 353 K C -0.224 176.401 176.600 0.042 0.000 0.984 353 K CA 0.755 57.066 56.287 0.039 0.000 1.064 353 K CB 0.034 32.534 32.500 -0.001 0.000 0.866 353 K HN 0.711 nan 8.250 nan 0.000 0.492 354 H N -0.959 117.933 119.070 -0.296 0.000 3.037 354 H HA 0.346 4.786 4.556 -0.194 0.000 0.336 354 H C -1.381 173.724 175.328 -0.371 0.000 1.323 354 H CA -0.972 54.809 56.048 -0.446 0.000 1.159 354 H CB 1.220 30.317 29.762 -1.109 0.000 1.882 354 H HN 0.422 nan 8.280 nan 0.000 0.535 355 T N 2.048 116.411 114.554 -0.319 0.000 2.879 355 T HA 0.258 4.491 4.350 -0.194 0.000 0.290 355 T C -0.853 173.716 174.700 -0.218 0.000 0.993 355 T CA -0.583 61.379 62.100 -0.230 0.000 0.975 355 T CB 0.620 69.423 68.868 -0.109 0.000 0.981 355 T HN 0.381 nan 8.240 nan 0.000 0.439 356 Y N 3.379 123.613 120.300 -0.109 0.000 2.584 356 Y HA 0.166 4.600 4.550 -0.194 0.000 0.351 356 Y C 1.526 177.442 175.900 0.027 0.000 1.030 356 Y CA -0.482 57.600 58.100 -0.031 0.000 1.332 356 Y CB 0.008 38.427 38.460 -0.068 0.000 1.148 356 Y HN 0.600 nan 8.280 nan 0.000 0.528 357 L N 1.492 122.798 121.223 0.137 0.000 2.240 357 L HA 0.026 4.249 4.340 -0.194 0.000 0.211 357 L C 0.185 177.142 176.870 0.145 0.000 1.106 357 L CA 0.929 55.837 54.840 0.114 0.000 0.793 357 L CB 0.111 42.216 42.059 0.076 0.000 0.927 357 L HN 0.558 nan 8.230 nan 0.000 0.446 358 D N -1.294 119.234 120.400 0.213 0.000 2.685 358 D HA 0.387 4.910 4.640 -0.194 0.000 0.236 358 D C -1.830 174.607 176.300 0.228 0.000 1.233 358 D CA -0.515 53.589 54.000 0.174 0.000 0.760 358 D CB 1.972 42.838 40.800 0.110 0.000 1.410 358 D HN -0.237 nan 8.370 nan 0.000 0.439 359 L N 2.007 123.292 121.223 0.103 0.000 2.356 359 L HA 0.597 4.820 4.340 -0.194 0.000 0.277 359 L C -1.173 175.640 176.870 -0.094 0.000 0.996 359 L CA -0.054 54.724 54.840 -0.104 0.000 0.822 359 L CB 1.567 43.495 42.059 -0.218 0.000 1.256 359 L HN 0.404 nan 8.230 nan 0.000 0.413 360 Q N 3.561 123.292 119.800 -0.115 0.000 2.309 360 Q HA 0.593 4.816 4.340 -0.194 0.000 0.264 360 Q C -0.954 174.978 176.000 -0.113 0.000 1.008 360 Q CA -0.556 55.203 55.803 -0.073 0.000 0.853 360 Q CB 2.399 31.121 28.738 -0.026 0.000 1.314 360 Q HN 0.708 nan 8.270 nan 0.000 0.448 361 Q N 0.802 120.543 119.800 -0.098 0.000 3.348 361 Q HA 0.484 4.708 4.340 -0.194 0.000 0.330 361 Q C -0.760 175.160 176.000 -0.133 0.000 0.928 361 Q CA -1.069 54.656 55.803 -0.130 0.000 0.823 361 Q CB 1.000 29.663 28.738 -0.124 0.000 1.774 361 Q HN 0.469 nan 8.270 nan 0.000 0.433 362 L N 3.651 124.773 121.223 -0.168 0.000 2.410 362 L HA 0.218 4.441 4.340 -0.194 0.000 0.273 362 L C -1.906 174.937 176.870 -0.045 0.000 1.152 362 L CA -1.422 53.308 54.840 -0.183 0.000 0.855 362 L CB -0.015 41.911 42.059 -0.222 0.000 1.129 362 L HN 0.351 nan 8.230 nan 0.000 0.463 363 P HA 0.063 nan 4.420 nan 0.000 0.274 363 P C 0.441 177.855 177.300 0.189 0.000 1.256 363 P CA -0.515 62.651 63.100 0.111 0.000 0.795 363 P CB 0.793 32.580 31.700 0.146 0.000 1.038 364 S N -0.272 115.553 115.700 0.207 0.000 2.442 364 S HA -0.174 4.180 4.470 -0.194 0.000 0.236 364 S C 1.271 175.987 174.600 0.193 0.000 1.007 364 S CA 1.278 59.595 58.200 0.195 0.000 0.965 364 S CB -1.059 62.262 63.200 0.202 0.000 0.773 364 S HN 0.606 nan 8.310 nan 0.000 0.504 365 D N 1.037 121.554 120.400 0.195 0.000 2.224 365 D HA -0.106 4.417 4.640 -0.194 0.000 0.205 365 D C 0.331 176.561 176.300 -0.118 0.000 0.965 365 D CA 0.354 54.317 54.000 -0.062 0.000 0.852 365 D CB -0.803 39.762 40.800 -0.392 0.000 0.947 365 D HN 0.541 nan 8.370 nan 0.000 0.494 366 F N 1.855 121.779 119.950 -0.044 0.000 2.640 366 F HA 0.416 4.828 4.527 -0.191 0.000 0.354 366 F C 1.068 176.835 175.800 -0.056 0.000 1.213 366 F CA -0.802 57.168 58.000 -0.050 0.000 1.314 366 F CB -0.075 38.883 39.000 -0.070 0.000 1.679 366 F HN -0.058 nan 8.300 nan 0.000 0.622 367 A N 1.396 124.224 122.820 0.014 0.000 2.483 367 A HA 0.452 4.656 4.320 -0.194 0.000 0.238 367 A C 0.049 177.636 177.584 0.006 0.000 1.070 367 A CA -0.305 51.737 52.037 0.009 0.000 0.770 367 A CB 0.217 19.194 19.000 -0.039 0.000 1.008 367 A HN 0.494 nan 8.150 nan 0.000 0.497 368 V N 0.619 120.543 119.914 0.016 0.000 2.815 368 V HA 0.589 4.592 4.120 -0.194 0.000 0.314 368 V C 0.008 176.115 176.094 0.022 0.000 1.064 368 V CA -1.227 61.085 62.300 0.021 0.000 0.952 368 V CB 1.860 33.693 31.823 0.018 0.000 1.020 368 V HN 0.852 nan 8.190 nan 0.000 0.439 369 N N 2.803 121.524 118.700 0.036 0.000 2.415 369 N HA 0.146 4.769 4.740 -0.194 0.000 0.250 369 N C 0.828 176.364 175.510 0.042 0.000 1.127 369 N CA 0.219 53.294 53.050 0.043 0.000 0.945 369 N CB 1.032 39.562 38.487 0.073 0.000 1.196 369 N HN 0.621 nan 8.380 nan 0.000 0.499 370 V N 3.416 123.350 119.914 0.033 0.000 2.439 370 V HA -0.253 3.751 4.120 -0.194 0.000 0.253 370 V C 1.772 177.884 176.094 0.030 0.000 1.074 370 V CA 1.733 64.051 62.300 0.030 0.000 1.076 370 V CB -0.406 31.434 31.823 0.029 0.000 0.664 370 V HN 0.650 nan 8.190 nan 0.000 0.461 371 Q N -0.717 119.103 119.800 0.033 0.000 2.482 371 Q HA 0.038 4.261 4.340 -0.194 0.000 0.209 371 Q C 0.358 176.379 176.000 0.036 0.000 0.961 371 Q CA 0.569 56.391 55.803 0.031 0.000 0.945 371 Q CB 0.076 28.832 28.738 0.029 0.000 1.012 371 Q HN 0.593 nan 8.270 nan 0.000 0.515 372 D N -0.408 120.019 120.400 0.045 0.000 2.402 372 D HA 0.020 4.544 4.640 -0.194 0.000 0.252 372 D C 0.342 176.674 176.300 0.053 0.000 1.294 372 D CA -0.131 53.900 54.000 0.051 0.000 0.948 372 D CB 0.900 41.744 40.800 0.072 0.000 1.202 372 D HN 0.025 nan 8.370 nan 0.000 0.561 373 E N 1.642 121.867 120.200 0.042 0.000 2.158 373 E HA -0.100 4.133 4.350 -0.194 0.000 0.191 373 E C 1.316 177.944 176.600 0.047 0.000 0.982 373 E CA 0.288 56.710 56.400 0.037 0.000 0.823 373 E CB -0.177 29.540 29.700 0.029 0.000 0.766 373 E HN 0.250 nan 8.360 nan 0.000 0.468 374 S N 1.547 117.280 115.700 0.056 0.000 2.383 374 S HA -0.171 4.182 4.470 -0.194 0.000 0.229 374 S C 2.115 176.787 174.600 0.121 0.000 1.030 374 S CA 1.640 59.885 58.200 0.075 0.000 1.002 374 S CB -0.388 62.848 63.200 0.059 0.000 0.829 374 S HN 0.577 nan 8.310 nan 0.000 0.467 375 S N 1.432 117.209 115.700 0.128 0.000 2.420 375 S HA -0.101 4.252 4.470 -0.194 0.000 0.237 375 S C 0.981 175.660 174.600 0.131 0.000 1.023 375 S CA 0.966 59.268 58.200 0.169 0.000 0.991 375 S CB -0.556 62.729 63.200 0.142 0.000 0.792 375 S HN 0.449 nan 8.310 nan 0.000 0.488 376 N N 1.461 120.189 118.700 0.047 0.000 2.968 376 N HA 0.147 4.771 4.740 -0.194 0.000 0.271 376 N C 0.213 175.671 175.510 -0.087 0.000 1.174 376 N CA -0.595 52.415 53.050 -0.066 0.000 1.096 376 N CB 0.008 38.464 38.487 -0.052 0.000 1.403 376 N HN 0.672 nan 8.380 nan 0.000 0.522 377 Y N 1.119 121.420 120.300 0.002 0.000 2.544 377 Y HA 0.251 4.684 4.550 -0.195 0.000 0.286 377 Y C 0.466 176.325 175.900 -0.069 0.000 1.141 377 Y CA -0.632 57.455 58.100 -0.022 0.000 1.299 377 Y CB -0.128 38.333 38.460 0.002 0.000 1.030 377 Y HN 0.187 nan 8.280 nan 0.000 0.543 378 L N 2.611 123.659 121.223 -0.292 0.000 2.305 378 L HA 0.448 4.671 4.340 -0.194 0.000 0.281 378 L C -1.221 175.555 176.870 -0.156 0.000 1.085 378 L CA -0.846 53.879 54.840 -0.191 0.000 0.813 378 L CB 0.771 42.649 42.059 -0.301 0.000 1.157 378 L HN 0.115 nan 8.230 nan 0.000 0.436 379 K N 4.219 124.536 120.400 -0.139 0.000 2.507 379 K HA 0.672 4.875 4.320 -0.194 0.000 0.252 379 K C -1.527 175.042 176.600 -0.053 0.000 0.943 379 K CA -0.407 55.797 56.287 -0.138 0.000 0.808 379 K CB 2.291 34.746 32.500 -0.076 0.000 1.142 379 K HN 0.323 nan 8.250 nan 0.000 0.426 380 V N 4.093 123.946 119.914 -0.101 0.000 2.380 380 V HA 0.428 4.431 4.120 -0.194 0.000 0.286 380 V C -1.125 174.951 176.094 -0.030 0.000 1.015 380 V CA -0.797 61.517 62.300 0.024 0.000 0.834 380 V CB 0.320 32.160 31.823 0.028 0.000 1.009 380 V HN 0.580 nan 8.190 nan 0.000 0.428 381 F N 2.108 122.186 119.950 0.213 0.000 2.404 381 F HA 0.533 4.944 4.527 -0.194 0.000 0.345 381 F C 1.021 176.896 175.800 0.124 0.000 1.110 381 F CA -0.145 57.961 58.000 0.176 0.000 1.130 381 F CB 1.703 40.822 39.000 0.199 0.000 1.129 381 F HN 0.317 nan 8.300 nan 0.000 0.500 382 T N 5.667 120.405 114.554 0.308 0.000 2.758 382 T HA 0.650 4.884 4.350 -0.194 0.000 0.285 382 T C -0.254 174.529 174.700 0.139 0.000 0.981 382 T CA -0.343 61.861 62.100 0.173 0.000 0.965 382 T CB 0.356 69.295 68.868 0.118 0.000 0.927 382 T HN 0.261 nan 8.240 nan 0.000 0.448 383 I N 2.897 123.507 120.570 0.067 0.000 2.465 383 I HA 0.481 4.534 4.170 -0.194 0.000 0.291 383 I C -0.192 175.933 176.117 0.013 0.000 1.014 383 I CA -1.099 60.172 61.300 -0.048 0.000 1.093 383 I CB 2.052 39.972 38.000 -0.134 0.000 1.267 383 I HN 0.287 nan 8.210 nan 0.000 0.431 384 K N 5.596 125.983 120.400 -0.022 0.000 2.213 384 K HA 0.665 4.869 4.320 -0.194 0.000 0.270 384 K C -1.010 175.605 176.600 0.025 0.000 1.002 384 K CA -0.373 55.923 56.287 0.015 0.000 0.868 384 K CB 1.200 33.703 32.500 0.005 0.000 1.093 384 K HN 0.433 nan 8.250 nan 0.000 0.454 385 V N 0.000 119.960 119.914 0.077 0.000 2.409 385 V HA 0.000 4.003 4.120 -0.194 0.000 0.244 385 V CA 0.000 62.365 62.300 0.109 0.000 1.235 385 V CB 0.000 31.939 31.823 0.193 0.000 1.184 385 V HN 0.000 nan 8.190 nan 0.000 0.556