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 2zba_1_A DATA FIRST_RESID 11 DATA SEQUENCE SFDIELDIIG QQPPLLSIYT QISLVYPVSD PSQYPTIVST LEEGLKRLSQ DATA SEQUENCE TFPWVAGQVK TEGISEGNTG TSKIIPYEET PRLVVKDLRD XXSAPTIEGL DATA SEQUENCE RKAGFPLEXF DENVVAPRKT LAIGPGXXPN DPKPVLLLQL NFIKGGLILT DATA SEQUENCE VNGQHGAXDX TGQDAIIRLL SKACRNESFT EEEISAXNLD RKTVVPLLEN DATA SEQUENCE YKVGPELDHQ IAKXXXXXXX XXXPAKATWA FFSFTPKALS ELKDAATKTL DATA SEQUENCE DASSKFVSTD DALSAFIWQS TSRVRLARLD ASTPTEFCRA VDXRGPXGVS DATA SEQUENCE STYPGLLQNX TYHDSTVAEI ANEPLGATAS RLRSELNSDR LRRRTQALAT DATA SEQUENCE YXHGLPDKSS VSLTADANPS SSIXLSSWAK VGCWEYDFGF GLGKPESVRR DATA SEQUENCE PRFEPFESLX YFXPKKPDGE FTASISLRDE DXERLKADEE WTKYAKYIG 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 11 S HA 0.000 nan 4.470 nan 0.000 0.327 11 S C 0.000 174.712 174.600 0.187 0.000 1.055 11 S CA 0.000 58.230 58.200 0.050 0.000 1.107 11 S CB 0.000 63.276 63.200 0.127 0.000 0.593 12 F N 0.413 120.408 119.950 0.075 0.000 2.608 12 F HA 0.852 5.379 4.527 -0.000 0.000 0.309 12 F C -1.497 174.339 175.800 0.061 0.000 1.103 12 F CA -0.749 57.299 58.000 0.080 0.000 0.954 12 F CB 1.389 40.467 39.000 0.129 0.000 1.267 12 F HN -0.018 nan 8.300 nan 0.000 0.444 13 D N 4.194 124.730 120.400 0.227 0.000 2.472 13 D HA 0.305 4.945 4.640 -0.000 0.000 0.248 13 D C -1.487 174.882 176.300 0.115 0.000 1.271 13 D CA 0.061 54.137 54.000 0.126 0.000 0.888 13 D CB 0.970 41.800 40.800 0.050 0.000 1.337 13 D HN 0.688 nan 8.370 nan 0.000 0.526 14 I N 2.480 123.128 120.570 0.130 0.000 2.330 14 I HA 0.193 4.363 4.170 -0.000 0.000 0.286 14 I C 0.670 176.782 176.117 -0.009 0.000 1.025 14 I CA -0.648 60.666 61.300 0.023 0.000 1.197 14 I CB 1.515 39.467 38.000 -0.079 0.000 1.358 14 I HN 0.188 nan 8.210 nan 0.000 0.467 15 E N 6.443 126.636 120.200 -0.011 0.000 2.384 15 E HA 0.192 4.542 4.350 -0.000 0.000 0.266 15 E C -0.427 176.153 176.600 -0.032 0.000 1.012 15 E CA -0.438 55.956 56.400 -0.011 0.000 0.901 15 E CB 0.814 30.516 29.700 0.003 0.000 0.967 15 E HN 0.476 nan 8.360 nan 0.000 0.435 16 L N 3.127 124.335 121.223 -0.026 0.000 2.476 16 L HA 0.041 4.381 4.340 -0.000 0.000 0.264 16 L C 0.601 177.463 176.870 -0.012 0.000 1.224 16 L CA -0.243 54.577 54.840 -0.035 0.000 0.821 16 L CB 0.158 42.203 42.059 -0.025 0.000 1.101 16 L HN 0.575 nan 8.230 nan 0.000 0.488 17 D N 1.222 121.622 120.400 0.000 0.000 2.586 17 D HA -0.101 4.539 4.640 -0.000 0.000 0.234 17 D C 1.099 177.412 176.300 0.023 0.000 1.132 17 D CA 0.262 54.281 54.000 0.031 0.000 0.860 17 D CB 1.263 42.102 40.800 0.066 0.000 1.159 17 D HN 0.428 nan 8.370 nan 0.000 0.490 18 I N 3.857 124.442 120.570 0.026 0.000 2.185 18 I HA -0.293 3.877 4.170 -0.000 0.000 0.246 18 I C 1.973 178.107 176.117 0.028 0.000 1.088 18 I CA 1.464 62.786 61.300 0.037 0.000 1.347 18 I CB -0.086 37.953 38.000 0.065 0.000 1.041 18 I HN 0.496 nan 8.210 nan 0.000 0.415 19 I N 0.425 121.012 120.570 0.027 0.000 2.567 19 I HA -0.173 3.997 4.170 -0.000 0.000 0.257 19 I C 2.209 178.338 176.117 0.020 0.000 1.184 19 I CA 1.235 62.552 61.300 0.029 0.000 1.451 19 I CB -0.810 37.209 38.000 0.032 0.000 1.089 19 I HN 0.439 nan 8.210 nan 0.000 0.441 20 G N -0.411 108.400 108.800 0.018 0.000 2.920 20 G HA2 -0.084 3.876 3.960 -0.000 0.000 0.208 20 G HA3 -0.084 3.876 3.960 -0.000 0.000 0.208 20 G C 1.212 176.106 174.900 -0.010 0.000 1.159 20 G CA -0.129 44.975 45.100 0.006 0.000 0.784 20 G HN 0.317 nan 8.290 nan 0.000 0.535 21 Q N 0.516 120.313 119.800 -0.005 0.000 2.329 21 Q HA 0.078 4.418 4.340 -0.000 0.000 0.208 21 Q C 0.235 176.225 176.000 -0.017 0.000 0.934 21 Q CA 0.214 56.010 55.803 -0.013 0.000 0.951 21 Q CB 0.137 28.870 28.738 -0.010 0.000 1.017 21 Q HN 0.599 nan 8.270 nan 0.000 0.490 22 Q N 1.187 120.976 119.800 -0.018 0.000 2.296 22 Q HA 0.049 4.389 4.340 -0.000 0.000 0.262 22 Q C -1.642 174.343 176.000 -0.026 0.000 0.981 22 Q CA -1.633 54.160 55.803 -0.017 0.000 0.905 22 Q CB 0.721 29.448 28.738 -0.020 0.000 1.186 22 Q HN -0.013 nan 8.270 nan 0.000 0.399 23 P HA -0.136 nan 4.420 nan 0.000 0.218 23 P C -1.707 175.583 177.300 -0.016 0.000 1.148 23 P CA 1.043 64.135 63.100 -0.014 0.000 0.822 23 P CB -0.605 31.093 31.700 -0.003 0.000 0.784 24 P HA -0.117 nan 4.420 nan 0.000 0.215 24 P C 1.542 178.804 177.300 -0.063 0.000 1.153 24 P CA 1.196 64.284 63.100 -0.020 0.000 0.853 24 P CB -0.535 31.157 31.700 -0.014 0.000 0.788 25 L N -1.589 119.570 121.223 -0.107 0.000 2.191 25 L HA -0.118 4.222 4.340 -0.000 0.000 0.212 25 L C 2.263 179.077 176.870 -0.093 0.000 1.103 25 L CA 1.014 55.757 54.840 -0.161 0.000 0.769 25 L CB -0.799 41.146 42.059 -0.190 0.000 0.908 25 L HN -0.040 nan 8.230 nan 0.000 0.438 26 L N -1.422 119.758 121.223 -0.072 0.000 2.552 26 L HA -0.031 4.309 4.340 -0.000 0.000 0.227 26 L C 1.907 178.732 176.870 -0.075 0.000 1.146 26 L CA 0.345 55.141 54.840 -0.073 0.000 0.858 26 L CB -0.044 41.987 42.059 -0.047 0.000 0.969 26 L HN 0.077 nan 8.230 nan 0.000 0.451 27 S N -0.569 115.099 115.700 -0.053 0.000 2.557 27 S HA 0.361 4.830 4.470 -0.000 0.000 0.223 27 S C 0.505 175.092 174.600 -0.022 0.000 0.969 27 S CA -0.137 58.050 58.200 -0.020 0.000 0.927 27 S CB 0.230 63.439 63.200 0.015 0.000 0.806 27 S HN 0.105 nan 8.310 nan 0.000 0.489 28 I N 0.974 121.496 120.570 -0.081 0.000 2.509 28 I HA 0.387 4.557 4.170 -0.000 0.000 0.293 28 I C -1.302 174.711 176.117 -0.173 0.000 1.020 28 I CA -0.828 60.442 61.300 -0.050 0.000 1.088 28 I CB 1.716 39.724 38.000 0.013 0.000 1.267 28 I HN 0.047 nan 8.210 nan 0.000 0.430 29 Y N 3.334 123.620 120.300 -0.023 0.000 2.331 29 Y HA 0.311 4.861 4.550 -0.000 0.000 0.338 29 Y C 0.512 176.367 175.900 -0.075 0.000 0.992 29 Y CA -0.476 57.600 58.100 -0.040 0.000 1.121 29 Y CB 1.879 40.310 38.460 -0.048 0.000 1.184 29 Y HN 0.414 nan 8.280 nan 0.000 0.469 30 T N 4.885 119.457 114.554 0.030 0.000 2.851 30 T HA 0.230 4.580 4.350 -0.000 0.000 0.298 30 T C -0.339 174.370 174.700 0.015 0.000 0.977 30 T CA -0.448 61.642 62.100 -0.017 0.000 1.126 30 T CB 0.206 68.961 68.868 -0.188 0.000 0.916 30 T HN 0.533 nan 8.240 nan 0.000 0.529 31 Q N 2.183 122.008 119.800 0.042 0.000 2.342 31 Q HA 0.754 5.094 4.340 -0.000 0.000 0.267 31 Q C -0.942 175.107 176.000 0.082 0.000 1.038 31 Q CA -0.711 55.114 55.803 0.037 0.000 0.832 31 Q CB 2.830 31.581 28.738 0.021 0.000 1.323 31 Q HN 0.604 nan 8.270 nan 0.000 0.448 32 I N 0.507 121.099 120.570 0.036 0.000 2.692 32 I HA 0.396 4.566 4.170 -0.000 0.000 0.293 32 I C -1.429 174.697 176.117 0.015 0.000 1.200 32 I CA -0.306 61.019 61.300 0.041 0.000 1.036 32 I CB 2.162 40.149 38.000 -0.022 0.000 1.258 32 I HN 0.542 nan 8.210 nan 0.000 0.421 33 S N 7.245 122.934 115.700 -0.018 0.000 2.473 33 S HA 0.673 5.143 4.470 -0.000 0.000 0.307 33 S C -1.011 173.556 174.600 -0.054 0.000 1.094 33 S CA -0.508 57.707 58.200 0.026 0.000 1.070 33 S CB 1.569 64.856 63.200 0.145 0.000 1.019 33 S HN 0.339 nan 8.310 nan 0.000 0.480 34 L N 3.425 124.658 121.223 0.016 0.000 2.298 34 L HA 0.528 4.868 4.340 -0.000 0.000 0.284 34 L C -0.525 176.330 176.870 -0.024 0.000 1.013 34 L CA -0.404 54.375 54.840 -0.101 0.000 0.824 34 L CB 1.444 43.523 42.059 0.033 0.000 1.221 34 L HN 0.398 nan 8.230 nan 0.000 0.418 35 V N 4.071 123.879 119.914 -0.176 0.000 2.427 35 V HA 0.493 4.613 4.120 -0.000 0.000 0.286 35 V C -0.728 175.256 176.094 -0.183 0.000 1.034 35 V CA -0.730 61.575 62.300 0.009 0.000 0.893 35 V CB 1.026 32.948 31.823 0.164 0.000 0.982 35 V HN 0.494 nan 8.190 nan 0.000 0.452 36 Y N 4.959 125.362 120.300 0.171 0.000 2.477 36 Y HA 0.556 5.106 4.550 -0.000 0.000 0.347 36 Y C -2.344 173.657 175.900 0.167 0.000 0.981 36 Y CA -2.769 55.432 58.100 0.170 0.000 1.033 36 Y CB 2.494 41.076 38.460 0.202 0.000 1.245 36 Y HN 0.424 nan 8.280 nan 0.000 0.455 37 P HA 0.186 nan 4.420 nan 0.000 0.275 37 P C -0.961 176.429 177.300 0.150 0.000 1.228 37 P CA -0.194 63.029 63.100 0.204 0.000 0.786 37 P CB 1.866 33.664 31.700 0.164 0.000 0.927 38 V N 2.281 122.238 119.914 0.071 0.000 2.443 38 V HA 0.122 4.242 4.120 -0.000 0.000 0.293 38 V C 1.537 177.576 176.094 -0.091 0.000 1.021 38 V CA 0.037 62.298 62.300 -0.064 0.000 0.848 38 V CB 1.125 32.808 31.823 -0.235 0.000 0.998 38 V HN 0.595 nan 8.190 nan 0.000 0.424 39 S N 2.829 118.478 115.700 -0.086 0.000 2.355 39 S HA -0.060 4.410 4.470 -0.000 0.000 0.222 39 S C 0.474 175.010 174.600 -0.106 0.000 1.031 39 S CA 1.446 59.607 58.200 -0.065 0.000 0.993 39 S CB 0.030 63.203 63.200 -0.044 0.000 0.859 39 S HN 0.935 nan 8.310 nan 0.000 0.453 40 D N -1.656 118.639 120.400 -0.174 0.000 2.896 40 D HA 0.404 5.044 4.640 -0.000 0.000 0.241 40 D C -2.295 173.796 176.300 -0.349 0.000 1.188 40 D CA -1.953 51.931 54.000 -0.194 0.000 0.879 40 D CB 1.822 42.544 40.800 -0.131 0.000 1.553 40 D HN -0.184 nan 8.370 nan 0.000 0.515 41 P HA -0.121 nan 4.420 nan 0.000 0.221 41 P C 1.140 178.264 177.300 -0.292 0.000 1.145 41 P CA 0.825 63.672 63.100 -0.422 0.000 0.795 41 P CB 0.085 31.744 31.700 -0.068 0.000 0.775 42 S N -0.697 114.886 115.700 -0.194 0.000 2.440 42 S HA -0.258 4.212 4.470 -0.000 0.000 0.238 42 S C 1.891 176.391 174.600 -0.166 0.000 1.010 42 S CA 1.130 59.249 58.200 -0.134 0.000 0.972 42 S CB -1.124 62.018 63.200 -0.096 0.000 0.774 42 S HN 0.277 nan 8.310 nan 0.000 0.501 43 Q N -0.672 118.966 119.800 -0.269 0.000 2.245 43 Q HA 0.002 4.342 4.340 -0.000 0.000 0.201 43 Q C 1.535 177.383 176.000 -0.255 0.000 0.955 43 Q CA 1.072 56.722 55.803 -0.256 0.000 0.870 43 Q CB -0.302 28.258 28.738 -0.297 0.000 0.945 43 Q HN 0.649 nan 8.270 nan 0.000 0.461 44 Y N 0.578 120.696 120.300 -0.304 0.000 2.053 44 Y HA -0.201 4.349 4.550 -0.000 0.000 0.277 44 Y C -0.555 175.172 175.900 -0.289 0.000 1.159 44 Y CA 1.151 58.960 58.100 -0.485 0.000 1.125 44 Y CB -1.766 36.101 38.460 -0.988 0.000 0.969 44 Y HN 0.176 nan 8.280 nan 0.000 0.492 45 P HA -0.118 nan 4.420 nan 0.000 0.218 45 P C 1.518 178.816 177.300 -0.004 0.000 1.148 45 P CA 2.332 65.437 63.100 0.009 0.000 0.822 45 P CB -0.136 31.564 31.700 0.001 0.000 0.784 46 T N -0.714 113.820 114.554 -0.033 0.000 2.821 46 T HA -0.069 4.281 4.350 -0.000 0.000 0.267 46 T C 1.751 176.433 174.700 -0.031 0.000 1.046 46 T CA 0.987 63.072 62.100 -0.025 0.000 1.139 46 T CB -0.813 68.034 68.868 -0.034 0.000 0.871 46 T HN 0.083 nan 8.240 nan 0.000 0.454 47 I N 0.864 121.369 120.570 -0.108 0.000 2.226 47 I HA -0.153 4.017 4.170 -0.000 0.000 0.245 47 I C 2.448 178.431 176.117 -0.224 0.000 1.100 47 I CA 0.853 61.976 61.300 -0.296 0.000 1.374 47 I CB -0.439 37.272 38.000 -0.482 0.000 1.057 47 I HN 0.085 nan 8.210 nan 0.000 0.413 48 V N -0.225 119.649 119.914 -0.066 0.000 2.261 48 V HA -0.322 3.798 4.120 -0.000 0.000 0.246 48 V C 2.574 178.684 176.094 0.026 0.000 1.047 48 V CA 2.303 64.608 62.300 0.007 0.000 1.015 48 V CB -0.765 31.110 31.823 0.086 0.000 0.642 48 V HN 0.451 nan 8.190 nan 0.000 0.446 49 S N -0.463 115.256 115.700 0.030 0.000 2.370 49 S HA -0.228 4.242 4.470 -0.000 0.000 0.226 49 S C 2.071 176.711 174.600 0.067 0.000 1.033 49 S CA 2.323 60.547 58.200 0.039 0.000 1.011 49 S CB -0.441 62.776 63.200 0.029 0.000 0.852 49 S HN 0.730 nan 8.310 nan 0.000 0.457 50 T N 2.346 116.962 114.554 0.103 0.000 2.788 50 T HA -0.054 4.296 4.350 -0.000 0.000 0.268 50 T C 1.663 176.496 174.700 0.222 0.000 1.044 50 T CA 1.376 63.581 62.100 0.175 0.000 1.139 50 T CB -0.401 68.635 68.868 0.281 0.000 0.867 50 T HN 0.315 nan 8.240 nan 0.000 0.454 51 L N 1.322 122.704 121.223 0.265 0.000 2.072 51 L HA 0.073 4.413 4.340 -0.000 0.000 0.205 51 L C 2.257 179.189 176.870 0.103 0.000 1.079 51 L CA 1.679 56.656 54.840 0.229 0.000 0.752 51 L CB -0.674 41.518 42.059 0.220 0.000 0.906 51 L HN 0.205 nan 8.230 nan 0.000 0.436 52 E N -0.536 119.705 120.200 0.068 0.000 2.097 52 E HA -0.230 4.120 4.350 -0.000 0.000 0.196 52 E C 1.985 178.606 176.600 0.035 0.000 1.000 52 E CA 1.454 57.875 56.400 0.036 0.000 0.804 52 E CB -0.068 29.646 29.700 0.023 0.000 0.740 52 E HN 0.538 nan 8.360 nan 0.000 0.454 53 E N -0.219 120.009 120.200 0.046 0.000 2.112 53 E HA -0.076 4.274 4.350 -0.000 0.000 0.190 53 E C 2.226 178.849 176.600 0.037 0.000 0.979 53 E CA 0.839 57.260 56.400 0.035 0.000 0.814 53 E CB -0.183 29.537 29.700 0.033 0.000 0.762 53 E HN 0.331 nan 8.360 nan 0.000 0.460 54 G N 1.558 110.393 108.800 0.060 0.000 2.418 54 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.217 54 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.217 54 G C 1.741 176.680 174.900 0.065 0.000 1.158 54 G CA 0.324 45.465 45.100 0.068 0.000 0.771 54 G HN 0.132 nan 8.290 nan 0.000 0.545 55 L N 0.320 121.572 121.223 0.049 0.000 2.042 55 L HA -0.158 4.182 4.340 -0.000 0.000 0.210 55 L C 3.283 180.161 176.870 0.013 0.000 1.076 55 L CA 1.591 56.446 54.840 0.024 0.000 0.749 55 L CB -0.352 41.714 42.059 0.011 0.000 0.893 55 L HN 0.161 nan 8.230 nan 0.000 0.432 56 K N -0.631 119.777 120.400 0.013 0.000 2.057 56 K HA -0.168 4.152 4.320 -0.000 0.000 0.206 56 K C 2.066 178.670 176.600 0.006 0.000 1.050 56 K CA 1.281 57.571 56.287 0.003 0.000 0.935 56 K CB -0.501 32.000 32.500 0.001 0.000 0.715 56 K HN 0.334 nan 8.250 nan 0.000 0.439 57 R N 0.055 120.567 120.500 0.021 0.000 2.081 57 R HA -0.053 4.287 4.340 -0.000 0.000 0.235 57 R C 2.396 178.752 176.300 0.094 0.000 1.131 57 R CA 1.638 57.757 56.100 0.031 0.000 0.960 57 R CB -0.450 29.859 30.300 0.015 0.000 0.856 57 R HN 0.227 nan 8.270 nan 0.000 0.436 58 L N 0.188 121.491 121.223 0.135 0.000 2.017 58 L HA -0.119 4.221 4.340 -0.000 0.000 0.208 58 L C 2.001 178.869 176.870 -0.004 0.000 1.073 58 L CA 1.868 56.801 54.840 0.155 0.000 0.745 58 L CB -0.346 41.778 42.059 0.108 0.000 0.894 58 L HN 0.080 nan 8.230 nan 0.000 0.432 59 S N -0.895 114.780 115.700 -0.042 0.000 2.419 59 S HA -0.204 4.266 4.470 -0.000 0.000 0.233 59 S C 1.821 176.367 174.600 -0.090 0.000 1.016 59 S CA 1.214 59.362 58.200 -0.087 0.000 0.974 59 S CB -0.277 62.894 63.200 -0.049 0.000 0.786 59 S HN 0.565 nan 8.310 nan 0.000 0.492 60 Q N 0.292 120.045 119.800 -0.078 0.000 2.137 60 Q HA -0.031 4.309 4.340 -0.000 0.000 0.198 60 Q C 2.148 178.048 176.000 -0.167 0.000 0.960 60 Q CA 1.443 57.196 55.803 -0.083 0.000 0.847 60 Q CB -0.301 28.405 28.738 -0.053 0.000 0.915 60 Q HN 0.486 nan 8.270 nan 0.000 0.448 61 T N 0.227 114.605 114.554 -0.293 0.000 2.851 61 T HA -0.027 4.323 4.350 -0.000 0.000 0.262 61 T C 0.090 174.250 174.700 -0.900 0.000 1.043 61 T CA 0.889 62.600 62.100 -0.649 0.000 1.140 61 T CB 0.042 68.390 68.868 -0.866 0.000 0.872 61 T HN 0.062 nan 8.240 nan 0.000 0.446 62 F N 0.596 120.409 119.950 -0.228 0.000 2.550 62 F HA 0.409 4.935 4.527 -0.000 0.000 0.348 62 F C -2.264 173.201 175.800 -0.558 0.000 1.219 62 F CA -3.022 54.726 58.000 -0.421 0.000 1.203 62 F CB 1.160 39.751 39.000 -0.681 0.000 1.436 62 F HN -0.093 nan 8.300 nan 0.000 0.541 63 P HA -0.226 nan 4.420 nan 0.000 0.217 63 P C 1.920 178.959 177.300 -0.436 0.000 1.151 63 P CA 1.818 64.812 63.100 -0.177 0.000 0.849 63 P CB -0.104 31.629 31.700 0.056 0.000 0.787 64 W N 0.516 121.361 121.300 -0.758 0.000 2.364 64 W HA -0.115 4.545 4.660 -0.000 0.000 0.281 64 W C 1.406 177.732 176.519 -0.322 0.000 1.219 64 W CA 1.144 57.889 57.345 -0.999 0.000 1.220 64 W CB -1.741 27.221 29.460 -0.830 0.000 1.127 64 W HN -0.101 nan 8.180 nan 0.000 0.556 65 V N 0.963 120.388 119.914 -0.816 0.000 2.568 65 V HA -0.049 4.070 4.120 -0.000 0.000 0.253 65 V C 2.242 178.252 176.094 -0.140 0.000 1.072 65 V CA 2.249 64.198 62.300 -0.585 0.000 1.084 65 V CB -1.465 29.922 31.823 -0.726 0.000 0.676 65 V HN 0.148 nan 8.190 nan 0.000 0.469 66 A N 0.474 123.258 122.820 -0.060 0.000 2.275 66 A HA 0.568 4.888 4.320 -0.000 0.000 0.212 66 A C 1.487 179.239 177.584 0.280 0.000 1.201 66 A CA 0.564 52.658 52.037 0.094 0.000 0.843 66 A CB -0.892 18.151 19.000 0.072 0.000 0.873 66 A HN 0.748 nan 8.150 nan 0.000 0.492 67 G N -0.259 108.748 108.800 0.345 0.000 2.553 67 G HA2 0.452 4.412 3.960 -0.000 0.000 0.278 67 G HA3 0.452 4.412 3.960 -0.000 0.000 0.278 67 G C -0.139 174.964 174.900 0.339 0.000 1.349 67 G CA 0.007 45.404 45.100 0.496 0.000 1.037 67 G HN 0.659 nan 8.290 nan 0.000 0.508 68 Q N -2.160 117.783 119.800 0.238 0.000 2.421 68 Q HA 0.596 4.935 4.340 -0.000 0.000 0.280 68 Q C -1.624 174.408 176.000 0.053 0.000 1.085 68 Q CA -0.959 54.863 55.803 0.032 0.000 0.807 68 Q CB 2.195 30.779 28.738 -0.256 0.000 1.405 68 Q HN 0.305 nan 8.270 nan 0.000 0.419 69 V N 2.182 122.103 119.914 0.011 0.000 2.432 69 V HA 0.387 4.507 4.120 -0.000 0.000 0.275 69 V C -0.197 175.889 176.094 -0.014 0.000 1.043 69 V CA -0.278 62.026 62.300 0.008 0.000 0.925 69 V CB 1.018 32.834 31.823 -0.011 0.000 0.985 69 V HN 0.695 nan 8.190 nan 0.000 0.466 70 K N 3.141 123.539 120.400 -0.003 0.000 2.378 70 K HA 0.541 4.861 4.320 -0.000 0.000 0.252 70 K C -0.981 175.614 176.600 -0.008 0.000 0.931 70 K CA -0.407 55.874 56.287 -0.010 0.000 0.794 70 K CB 2.079 34.575 32.500 -0.006 0.000 1.181 70 K HN 0.667 nan 8.250 nan 0.000 0.425 71 T N 3.405 117.952 114.554 -0.012 0.000 2.756 71 T HA 0.258 4.608 4.350 -0.000 0.000 0.290 71 T C -0.720 173.974 174.700 -0.011 0.000 0.985 71 T CA -0.529 61.563 62.100 -0.012 0.000 0.955 71 T CB 1.068 69.927 68.868 -0.014 0.000 0.930 71 T HN 0.486 nan 8.240 nan 0.000 0.451 72 E N 1.150 121.343 120.200 -0.011 0.000 2.214 72 E HA 0.521 4.871 4.350 -0.000 0.000 0.274 72 E C 0.705 177.296 176.600 -0.015 0.000 0.977 72 E CA -0.577 55.816 56.400 -0.012 0.000 0.827 72 E CB 1.466 31.160 29.700 -0.010 0.000 1.130 72 E HN 0.929 nan 8.360 nan 0.000 0.394 73 G N 2.944 111.735 108.800 -0.014 0.000 2.182 73 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.248 73 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.248 73 G C 0.110 174.999 174.900 -0.018 0.000 1.042 73 G CA -0.184 44.906 45.100 -0.017 0.000 0.775 73 G HN 0.441 nan 8.290 nan 0.000 0.501 74 I N 1.149 121.710 120.570 -0.015 0.000 2.575 74 I HA 0.490 4.660 4.170 -0.000 0.000 0.285 74 I C 1.003 177.113 176.117 -0.013 0.000 1.085 74 I CA 0.789 62.080 61.300 -0.014 0.000 1.403 74 I CB 1.207 39.201 38.000 -0.011 0.000 1.409 74 I HN 0.552 nan 8.210 nan 0.000 0.557 75 S N 4.077 119.769 115.700 -0.013 0.000 2.655 75 S HA 0.313 4.783 4.470 -0.000 0.000 0.266 75 S C -1.225 173.368 174.600 -0.011 0.000 1.149 75 S CA -1.203 56.990 58.200 -0.011 0.000 0.818 75 S CB 1.327 64.519 63.200 -0.013 0.000 1.130 75 S HN 0.468 nan 8.310 nan 0.000 0.476 76 E N 0.656 120.850 120.200 -0.009 0.000 2.417 76 E HA 0.412 4.762 4.350 -0.000 0.000 0.261 76 E C 1.231 177.823 176.600 -0.012 0.000 1.000 76 E CA 1.150 57.545 56.400 -0.009 0.000 0.919 76 E CB 0.218 29.914 29.700 -0.007 0.000 0.955 76 E HN 1.514 nan 8.360 nan 0.000 0.455 77 G N 3.453 112.245 108.800 -0.014 0.000 2.195 77 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.246 77 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.246 77 G C 0.267 175.151 174.900 -0.026 0.000 0.984 77 G CA 0.139 45.228 45.100 -0.018 0.000 0.633 77 G HN 0.519 nan 8.290 nan 0.000 0.525 78 N N 0.305 118.990 118.700 -0.025 0.000 2.558 78 N HA 0.373 5.113 4.740 -0.000 0.000 0.285 78 N C 1.174 176.668 175.510 -0.027 0.000 1.112 78 N CA 0.471 53.502 53.050 -0.032 0.000 0.857 78 N CB 1.213 39.681 38.487 -0.032 0.000 1.376 78 N HN 0.248 nan 8.380 nan 0.000 0.526 79 T N -0.291 114.244 114.554 -0.030 0.000 3.160 79 T HA 0.303 4.653 4.350 -0.000 0.000 0.257 79 T C 0.995 175.680 174.700 -0.026 0.000 1.147 79 T CA 0.480 62.566 62.100 -0.025 0.000 1.064 79 T CB -0.283 68.570 68.868 -0.024 0.000 0.949 79 T HN 0.761 nan 8.240 nan 0.000 0.526 80 G N 1.099 109.881 108.800 -0.031 0.000 2.757 80 G HA2 0.127 4.087 3.960 -0.000 0.000 0.638 80 G HA3 0.127 4.087 3.960 -0.000 0.000 0.638 80 G C -0.379 174.502 174.900 -0.031 0.000 1.344 80 G CA -0.530 44.553 45.100 -0.028 0.000 0.855 80 G HN 1.258 nan 8.290 nan 0.000 0.537 81 T N -2.246 112.292 114.554 -0.026 0.000 2.881 81 T HA 0.789 5.138 4.350 -0.000 0.000 0.290 81 T C -0.193 174.498 174.700 -0.015 0.000 1.000 81 T CA 0.075 62.161 62.100 -0.023 0.000 0.978 81 T CB 1.966 70.819 68.868 -0.026 0.000 0.997 81 T HN 1.249 nan 8.240 nan 0.000 0.443 82 S N 2.080 117.772 115.700 -0.013 0.000 2.578 82 S HA 0.825 5.295 4.470 -0.000 0.000 0.301 82 S C -0.495 174.103 174.600 -0.003 0.000 1.091 82 S CA -1.108 57.087 58.200 -0.010 0.000 1.032 82 S CB 1.277 64.468 63.200 -0.015 0.000 1.064 82 S HN 1.004 nan 8.310 nan 0.000 0.508 83 K N 0.261 120.665 120.400 0.006 0.000 2.556 83 K HA 0.599 4.919 4.320 -0.000 0.000 0.274 83 K C -1.737 174.891 176.600 0.048 0.000 0.966 83 K CA -0.865 55.434 56.287 0.020 0.000 0.865 83 K CB 0.966 33.481 32.500 0.025 0.000 1.444 83 K HN 0.452 nan 8.250 nan 0.000 0.433 84 I N 3.096 123.717 120.570 0.086 0.000 2.315 84 I HA 0.362 4.531 4.170 -0.000 0.000 0.291 84 I C -0.036 176.266 176.117 0.309 0.000 1.006 84 I CA -0.792 60.618 61.300 0.185 0.000 1.265 84 I CB 0.894 39.002 38.000 0.179 0.000 1.387 84 I HN 0.581 nan 8.210 nan 0.000 0.475 85 I N 4.474 125.197 120.570 0.254 0.000 3.002 85 I HA 0.705 4.874 4.170 -0.000 0.000 0.310 85 I C -2.764 173.377 176.117 0.039 0.000 1.087 85 I CA -2.957 58.381 61.300 0.063 0.000 1.017 85 I CB 1.770 39.758 38.000 -0.020 0.000 1.226 85 I HN 0.177 nan 8.210 nan 0.000 0.443 86 P HA 0.018 nan 4.420 nan 0.000 0.266 86 P C -1.391 176.000 177.300 0.153 0.000 1.193 86 P CA 0.594 63.583 63.100 -0.184 0.000 0.770 86 P CB 0.296 31.789 31.700 -0.346 0.000 0.836 87 Y N 1.820 122.167 120.300 0.078 0.000 2.548 87 Y HA 0.339 4.889 4.550 -0.000 0.000 0.098 87 Y C 0.057 175.990 175.900 0.054 0.000 0.926 87 Y CA 0.051 58.189 58.100 0.064 0.000 1.821 87 Y CB 0.080 38.597 38.460 0.094 0.000 1.139 87 Y HN 0.305 nan 8.280 nan 0.000 0.219 88 E N 0.161 120.185 120.200 -0.293 0.000 2.267 88 E HA 0.400 4.750 4.350 -0.000 0.000 0.258 88 E C 0.842 177.406 176.600 -0.059 0.000 1.074 88 E CA 0.460 56.694 56.400 -0.277 0.000 0.915 88 E CB 0.923 30.347 29.700 -0.461 0.000 1.186 88 E HN 0.531 nan 8.360 nan 0.000 0.439 89 E N 0.352 120.521 120.200 -0.053 0.000 2.208 89 E HA -0.063 4.287 4.350 -0.000 0.000 0.193 89 E C 0.877 177.477 176.600 0.000 0.000 0.988 89 E CA 1.577 57.976 56.400 -0.003 0.000 0.828 89 E CB -0.327 29.364 29.700 -0.013 0.000 0.763 89 E HN 0.496 nan 8.360 nan 0.000 0.478 90 T N -3.068 111.472 114.554 -0.024 0.000 2.906 90 T HA 0.574 4.924 4.350 -0.000 0.000 0.295 90 T C -3.097 171.596 174.700 -0.011 0.000 1.075 90 T CA -2.290 59.799 62.100 -0.018 0.000 1.005 90 T CB 1.995 70.850 68.868 -0.021 0.000 1.136 90 T HN -0.091 nan 8.240 nan 0.000 0.498 91 P HA 0.178 nan 4.420 nan 0.000 0.262 91 P C -0.203 177.100 177.300 0.005 0.000 1.182 91 P CA -0.232 62.881 63.100 0.022 0.000 0.761 91 P CB 0.296 31.995 31.700 -0.001 0.000 0.795 92 R N 2.842 123.357 120.500 0.024 0.000 2.484 92 R HA 0.173 4.513 4.340 -0.000 0.000 0.293 92 R C -0.332 175.955 176.300 -0.021 0.000 1.023 92 R CA -0.133 55.965 56.100 -0.004 0.000 1.037 92 R CB -0.227 30.090 30.300 0.030 0.000 0.951 92 R HN 0.357 nan 8.270 nan 0.000 0.418 93 L N 5.337 126.538 121.223 -0.037 0.000 2.313 93 L HA 0.389 4.729 4.340 -0.000 0.000 0.283 93 L C -1.214 175.616 176.870 -0.066 0.000 1.013 93 L CA -0.497 54.313 54.840 -0.050 0.000 0.816 93 L CB 1.925 43.957 42.059 -0.044 0.000 1.236 93 L HN 0.311 nan 8.230 nan 0.000 0.419 94 V N 5.815 125.679 119.914 -0.083 0.000 2.439 94 V HA 0.457 4.577 4.120 -0.000 0.000 0.282 94 V C -0.242 175.757 176.094 -0.158 0.000 1.039 94 V CA -0.627 61.608 62.300 -0.108 0.000 0.913 94 V CB 1.643 33.404 31.823 -0.102 0.000 0.983 94 V HN 0.545 nan 8.190 nan 0.000 0.460 95 V N 5.374 125.169 119.914 -0.198 0.000 2.334 95 V HA 0.450 4.570 4.120 -0.000 0.000 0.281 95 V C -0.031 175.816 176.094 -0.410 0.000 1.016 95 V CA -0.646 61.449 62.300 -0.340 0.000 0.832 95 V CB 1.343 32.991 31.823 -0.293 0.000 0.999 95 V HN 0.841 nan 8.190 nan 0.000 0.439 96 K N 3.009 123.100 120.400 -0.515 0.000 2.413 96 K HA 0.409 4.729 4.320 -0.000 0.000 0.257 96 K C -1.208 175.069 176.600 -0.540 0.000 0.946 96 K CA -0.629 55.414 56.287 -0.407 0.000 0.823 96 K CB 1.385 33.737 32.500 -0.247 0.000 1.109 96 K HN 0.640 nan 8.250 nan 0.000 0.427 97 D N 5.282 125.452 120.400 -0.383 0.000 2.428 97 D HA 0.141 4.781 4.640 -0.000 0.000 0.221 97 D C 0.597 176.842 176.300 -0.092 0.000 1.123 97 D CA -0.259 53.618 54.000 -0.205 0.000 0.869 97 D CB 0.775 41.566 40.800 -0.015 0.000 1.032 97 D HN 0.541 nan 8.370 nan 0.000 0.506 98 L N 3.175 124.356 121.223 -0.070 0.000 2.591 98 L HA 0.175 4.515 4.340 -0.000 0.000 0.228 98 L C 2.193 179.056 176.870 -0.012 0.000 1.133 98 L CA -0.066 54.747 54.840 -0.044 0.000 0.880 98 L CB 0.036 42.066 42.059 -0.047 0.000 1.033 98 L HN 0.225 nan 8.230 nan 0.000 0.450 99 R N 1.060 121.567 120.500 0.011 0.000 2.152 99 R HA -0.100 4.240 4.340 -0.000 0.000 0.232 99 R C 1.054 177.363 176.300 0.015 0.000 1.117 99 R CA 1.180 57.295 56.100 0.026 0.000 0.981 99 R CB -0.607 29.722 30.300 0.048 0.000 0.870 99 R HN 0.542 nan 8.270 nan 0.000 0.451 104 A N 5.154 127.955 122.820 -0.031 0.000 2.386 104 A HA 0.684 5.004 4.320 -0.000 0.000 0.246 104 A C -2.095 175.455 177.584 -0.057 0.000 1.089 104 A CA -0.805 51.205 52.037 -0.045 0.000 0.790 104 A CB -0.510 18.466 19.000 -0.040 0.000 1.042 104 A HN 0.598 nan 8.150 nan 0.000 0.497 105 P HA 0.235 nan 4.420 nan 0.000 0.271 105 P C -0.187 177.070 177.300 -0.072 0.000 1.218 105 P CA 0.183 63.216 63.100 -0.112 0.000 0.780 105 P CB 0.578 32.154 31.700 -0.205 0.000 0.901 106 T N -1.108 113.407 114.554 -0.065 0.000 2.940 106 T HA 0.288 4.638 4.350 -0.000 0.000 0.288 106 T C 1.198 175.875 174.700 -0.039 0.000 1.033 106 T CA -0.786 61.297 62.100 -0.028 0.000 1.033 106 T CB 1.119 69.976 68.868 -0.017 0.000 1.079 106 T HN 0.141 nan 8.240 nan 0.000 0.496 107 I N 0.876 121.455 120.570 0.015 0.000 2.194 107 I HA -0.152 4.018 4.170 -0.000 0.000 0.246 107 I C 2.269 178.356 176.117 -0.050 0.000 1.093 107 I CA 1.745 63.062 61.300 0.028 0.000 1.355 107 I CB -0.268 37.794 38.000 0.104 0.000 1.046 107 I HN 0.694 nan 8.210 nan 0.000 0.413 108 E N 0.201 120.380 120.200 -0.036 0.000 2.107 108 E HA -0.074 4.276 4.350 -0.000 0.000 0.191 108 E C 2.246 178.788 176.600 -0.096 0.000 0.982 108 E CA 1.105 57.475 56.400 -0.051 0.000 0.809 108 E CB -0.842 28.846 29.700 -0.020 0.000 0.756 108 E HN 0.610 nan 8.360 nan 0.000 0.459 109 G N 1.095 109.837 108.800 -0.097 0.000 2.418 109 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.217 109 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.217 109 G C 1.752 176.536 174.900 -0.193 0.000 1.158 109 G CA 0.504 45.536 45.100 -0.114 0.000 0.771 109 G HN 0.183 nan 8.290 nan 0.000 0.545 110 L N -0.346 120.703 121.223 -0.290 0.000 2.017 110 L HA -0.043 4.297 4.340 -0.000 0.000 0.208 110 L C 3.211 179.552 176.870 -0.883 0.000 1.073 110 L CA 1.104 55.604 54.840 -0.566 0.000 0.745 110 L CB -0.302 41.381 42.059 -0.626 0.000 0.894 110 L HN 0.143 nan 8.230 nan 0.000 0.432 111 R N -0.500 119.584 120.500 -0.695 0.000 2.081 111 R HA -0.174 4.166 4.340 -0.000 0.000 0.235 111 R C 2.542 178.724 176.300 -0.196 0.000 1.131 111 R CA 1.488 57.337 56.100 -0.418 0.000 0.960 111 R CB -0.385 29.833 30.300 -0.136 0.000 0.856 111 R HN 0.016 nan 8.270 nan 0.000 0.436 112 K N 0.050 120.360 120.400 -0.150 0.000 2.217 112 K HA 0.057 4.376 4.320 -0.000 0.000 0.202 112 K C 1.711 178.278 176.600 -0.056 0.000 1.051 112 K CA 1.108 57.352 56.287 -0.072 0.000 0.952 112 K CB 0.105 32.574 32.500 -0.052 0.000 0.736 112 K HN 0.417 nan 8.250 nan 0.000 0.453 113 A N -1.327 121.439 122.820 -0.089 0.000 2.267 113 A HA 0.471 4.791 4.320 -0.000 0.000 0.213 113 A C 1.449 179.029 177.584 -0.007 0.000 1.192 113 A CA 0.774 52.786 52.037 -0.042 0.000 0.851 113 A CB -0.040 18.936 19.000 -0.041 0.000 0.881 113 A HN 0.989 nan 8.150 nan 0.000 0.494 114 G N -1.321 107.463 108.800 -0.027 0.000 2.142 114 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.225 114 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.225 114 G C 0.232 175.319 174.900 0.312 0.000 1.015 114 G CA -0.310 44.864 45.100 0.123 0.000 0.716 114 G HN 0.910 nan 8.290 nan 0.000 0.508 115 F N -1.744 118.319 119.950 0.187 0.000 2.891 115 F HA -0.154 4.373 4.527 -0.000 0.000 0.272 115 F C -0.922 175.167 175.800 0.482 0.000 1.004 115 F CA 0.568 58.777 58.000 0.347 0.000 0.938 115 F CB -1.541 37.656 39.000 0.328 0.000 0.939 115 F HN 0.368 nan 8.300 nan 0.000 0.833 116 P HA 0.101 nan 4.420 nan 0.000 0.274 116 P C 0.870 178.383 177.300 0.356 0.000 1.246 116 P CA -0.495 62.822 63.100 0.361 0.000 0.795 116 P CB 1.250 33.014 31.700 0.105 0.000 1.006 117 L N 0.677 121.805 121.223 -0.157 0.000 2.083 117 L HA -0.076 4.264 4.340 -0.000 0.000 0.209 117 L C 1.391 178.226 176.870 -0.058 0.000 1.083 117 L CA 1.633 56.202 54.840 -0.452 0.000 0.752 117 L CB -1.627 39.837 42.059 -0.991 0.000 0.899 117 L HN 0.474 nan 8.230 nan 0.000 0.433 121 D N 2.426 122.874 120.400 0.079 0.000 2.472 121 D HA -0.028 4.611 4.640 -0.000 0.000 0.248 121 D C 1.449 177.792 176.300 0.072 0.000 1.174 121 D CA 0.654 54.688 54.000 0.058 0.000 0.883 121 D CB 1.037 41.852 40.800 0.025 0.000 1.149 121 D HN 0.753 nan 8.370 nan 0.000 0.488 122 E N 2.694 122.943 120.200 0.081 0.000 2.204 122 E HA -0.241 4.109 4.350 -0.000 0.000 0.195 122 E C 0.814 177.440 176.600 0.043 0.000 0.990 122 E CA 1.078 57.522 56.400 0.074 0.000 0.821 122 E CB -0.226 29.527 29.700 0.089 0.000 0.750 122 E HN 0.480 nan 8.360 nan 0.000 0.477 123 N N 0.419 119.144 118.700 0.041 0.000 2.270 123 N HA -0.090 4.650 4.740 -0.000 0.000 0.181 123 N C 1.628 177.140 175.510 0.003 0.000 1.016 123 N CA 1.213 54.276 53.050 0.022 0.000 0.870 123 N CB 0.214 38.718 38.487 0.029 0.000 0.979 123 N HN 0.005 nan 8.380 nan 0.000 0.431 124 V N 0.134 120.050 119.914 0.004 0.000 2.446 124 V HA -0.063 4.057 4.120 -0.000 0.000 0.244 124 V C 1.959 178.041 176.094 -0.019 0.000 1.039 124 V CA 1.208 63.498 62.300 -0.015 0.000 1.045 124 V CB 0.002 31.810 31.823 -0.024 0.000 0.681 124 V HN 0.315 nan 8.190 nan 0.000 0.459 125 V N -2.512 117.407 119.914 0.009 0.000 3.644 125 V HA 0.637 4.757 4.120 -0.000 0.000 0.267 125 V C 0.716 176.820 176.094 0.016 0.000 1.277 125 V CA 0.386 62.699 62.300 0.022 0.000 1.096 125 V CB -0.060 31.815 31.823 0.086 0.000 0.828 125 V HN 0.293 nan 8.190 nan 0.000 0.446 126 A N 1.526 124.349 122.820 0.006 0.000 2.340 126 A HA 0.843 5.163 4.320 -0.000 0.000 0.331 126 A C -1.533 176.021 177.584 -0.051 0.000 1.140 126 A CA -1.570 50.458 52.037 -0.015 0.000 0.801 126 A CB 1.253 20.251 19.000 -0.004 0.000 1.234 126 A HN 0.175 nan 8.150 nan 0.000 0.469 127 P HA 0.024 nan 4.420 nan 0.000 0.227 127 P C 0.217 177.441 177.300 -0.126 0.000 1.161 127 P CA 0.875 63.916 63.100 -0.098 0.000 0.788 127 P CB 0.426 32.063 31.700 -0.105 0.000 0.822 128 R N -0.996 119.405 120.500 -0.165 0.000 2.739 128 R HA 0.410 4.750 4.340 -0.000 0.000 0.271 128 R C -0.220 176.004 176.300 -0.125 0.000 1.010 128 R CA -0.888 55.096 56.100 -0.192 0.000 0.897 128 R CB 2.078 32.126 30.300 -0.421 0.000 1.236 128 R HN -0.176 nan 8.270 nan 0.000 0.466 129 K N 0.001 120.365 120.400 -0.061 0.000 2.219 129 K HA 0.122 4.442 4.320 -0.000 0.000 0.258 129 K C 0.793 177.398 176.600 0.008 0.000 1.008 129 K CA -0.073 56.211 56.287 -0.004 0.000 0.928 129 K CB 0.730 33.252 32.500 0.036 0.000 0.983 129 K HN 0.469 nan 8.250 nan 0.000 0.484 130 T N 1.192 115.709 114.554 -0.062 0.000 2.708 130 T HA -0.074 4.276 4.350 -0.000 0.000 0.266 130 T C 0.712 175.361 174.700 -0.084 0.000 1.037 130 T CA 1.068 63.053 62.100 -0.191 0.000 1.146 130 T CB -0.025 68.377 68.868 -0.777 0.000 0.865 130 T HN 0.296 nan 8.240 nan 0.000 0.435 131 L N 0.598 121.807 121.223 -0.025 0.000 2.325 131 L HA 0.593 4.933 4.340 -0.000 0.000 0.278 131 L C 0.384 177.311 176.870 0.095 0.000 1.023 131 L CA -1.178 53.699 54.840 0.061 0.000 0.811 131 L CB 1.198 43.343 42.059 0.144 0.000 1.249 131 L HN -0.019 nan 8.230 nan 0.000 0.431 132 A N 3.530 126.407 122.820 0.095 0.000 3.052 132 A HA 0.533 4.853 4.320 -0.000 0.000 0.266 132 A C 0.122 177.755 177.584 0.082 0.000 1.855 132 A CA 0.022 52.112 52.037 0.090 0.000 1.473 132 A CB -1.336 17.710 19.000 0.076 0.000 1.038 132 A HN 0.564 nan 8.150 nan 0.000 0.619 133 I N -0.095 120.526 120.570 0.085 0.000 2.493 133 I HA 0.842 5.012 4.170 -0.000 0.000 0.298 133 I C 0.954 177.109 176.117 0.063 0.000 0.998 133 I CA -0.119 61.228 61.300 0.078 0.000 1.137 133 I CB 0.512 38.569 38.000 0.095 0.000 1.310 133 I HN 1.973 nan 8.210 nan 0.000 0.445 134 G N 4.363 113.194 108.800 0.052 0.000 2.698 134 G HA2 0.043 4.002 3.960 -0.000 0.000 0.233 134 G HA3 0.043 4.002 3.960 -0.000 0.000 0.233 134 G C -2.346 172.576 174.900 0.037 0.000 1.352 134 G CA 0.051 45.175 45.100 0.041 0.000 0.879 134 G HN 1.572 nan 8.290 nan 0.000 0.567 135 P HA 0.638 nan 4.420 nan 0.000 0.290 135 P C 0.296 177.610 177.300 0.023 0.000 1.275 135 P CA 0.499 63.614 63.100 0.025 0.000 0.841 135 P CB 1.534 33.245 31.700 0.020 0.000 1.042 140 N N 0.152 118.853 118.700 0.002 0.000 2.205 140 N HA 0.091 4.830 4.740 -0.000 0.000 0.201 140 N C -0.605 174.906 175.510 0.001 0.000 1.128 140 N CA 0.109 53.159 53.050 0.001 0.000 0.867 140 N CB 0.870 39.360 38.487 0.005 0.000 0.996 140 N HN 0.546 nan 8.380 nan 0.000 0.503 141 D N 2.003 122.403 120.400 0.001 0.000 2.256 141 D HA 0.256 4.896 4.640 -0.000 0.000 0.250 141 D C -2.023 174.262 176.300 -0.025 0.000 1.093 141 D CA -1.121 52.880 54.000 0.001 0.000 0.882 141 D CB 1.065 41.872 40.800 0.012 0.000 1.185 141 D HN -0.006 nan 8.370 nan 0.000 0.437 142 P HA 0.082 nan 4.420 nan 0.000 0.266 142 P C -0.315 176.915 177.300 -0.118 0.000 1.195 142 P CA 0.025 63.020 63.100 -0.174 0.000 0.768 142 P CB 0.555 32.119 31.700 -0.227 0.000 0.838 143 K N 3.282 123.594 120.400 -0.146 0.000 2.753 143 K HA 0.326 4.646 4.320 -0.000 0.000 0.185 143 K C -2.669 173.943 176.600 0.020 0.000 1.071 143 K CA -1.952 54.347 56.287 0.021 0.000 0.999 143 K CB 0.675 33.190 32.500 0.024 0.000 1.244 143 K HN 0.238 nan 8.250 nan 0.000 0.594 144 P HA -0.043 nan 4.420 nan 0.000 0.269 144 P C 0.870 178.304 177.300 0.223 0.000 1.215 144 P CA -0.381 62.768 63.100 0.082 0.000 0.780 144 P CB 1.089 32.886 31.700 0.161 0.000 0.898 145 V N 1.637 121.663 119.914 0.187 0.000 2.358 145 V HA -0.102 4.018 4.120 -0.000 0.000 0.246 145 V C 1.086 177.292 176.094 0.186 0.000 1.047 145 V CA 1.725 64.129 62.300 0.175 0.000 1.035 145 V CB -0.587 31.352 31.823 0.194 0.000 0.658 145 V HN 0.398 nan 8.190 nan 0.000 0.452 146 L N -0.428 120.891 121.223 0.160 0.000 2.464 146 L HA 0.655 4.995 4.340 -0.000 0.000 0.266 146 L C -1.365 175.550 176.870 0.074 0.000 0.965 146 L CA -0.167 54.734 54.840 0.102 0.000 0.833 146 L CB 1.945 44.024 42.059 0.033 0.000 1.296 146 L HN -0.023 nan 8.230 nan 0.000 0.405 147 L N 4.850 126.090 121.223 0.028 0.000 2.388 147 L HA 0.730 5.070 4.340 -0.000 0.000 0.264 147 L C -1.284 175.566 176.870 -0.033 0.000 0.998 147 L CA -0.356 54.473 54.840 -0.019 0.000 0.817 147 L CB 2.097 44.101 42.059 -0.091 0.000 1.338 147 L HN 0.388 nan 8.230 nan 0.000 0.414 148 L N 1.679 122.879 121.223 -0.040 0.000 2.381 148 L HA 0.670 5.009 4.340 -0.000 0.000 0.268 148 L C -0.607 176.226 176.870 -0.061 0.000 0.997 148 L CA -0.257 54.555 54.840 -0.046 0.000 0.818 148 L CB 2.018 44.049 42.059 -0.047 0.000 1.310 148 L HN 0.555 nan 8.230 nan 0.000 0.416 149 Q N 2.017 121.781 119.800 -0.060 0.000 2.330 149 Q HA 0.630 4.970 4.340 -0.000 0.000 0.269 149 Q C -1.737 174.215 176.000 -0.081 0.000 1.022 149 Q CA -0.724 55.031 55.803 -0.080 0.000 0.796 149 Q CB 1.891 30.584 28.738 -0.074 0.000 1.271 149 Q HN 0.534 nan 8.270 nan 0.000 0.450 150 L N 4.757 125.901 121.223 -0.132 0.000 2.276 150 L HA 0.476 4.816 4.340 -0.000 0.000 0.286 150 L C -1.228 175.481 176.870 -0.268 0.000 1.024 150 L CA -0.024 54.730 54.840 -0.143 0.000 0.826 150 L CB 1.047 43.020 42.059 -0.143 0.000 1.211 150 L HN 0.650 nan 8.230 nan 0.000 0.422 151 N N 4.816 123.424 118.700 -0.153 0.000 2.421 151 N HA 0.348 5.087 4.740 -0.000 0.000 0.285 151 N C -1.196 174.276 175.510 -0.064 0.000 1.027 151 N CA -0.408 52.525 53.050 -0.196 0.000 0.918 151 N CB 1.381 39.825 38.487 -0.072 0.000 1.152 151 N HN 0.240 nan 8.380 nan 0.000 0.485 152 F N 2.653 122.466 119.950 -0.229 0.000 2.411 152 F HA 0.448 4.975 4.527 -0.000 0.000 0.355 152 F C 0.959 176.653 175.800 -0.177 0.000 1.117 152 F CA -1.276 56.492 58.000 -0.387 0.000 1.139 152 F CB 0.051 38.565 39.000 -0.810 0.000 1.120 152 F HN 0.303 nan 8.300 nan 0.000 0.493 153 I N -0.573 120.093 120.570 0.161 0.000 2.957 153 I HA 0.567 4.737 4.170 -0.000 0.000 0.310 153 I C -0.522 175.692 176.117 0.161 0.000 1.063 153 I CA -1.340 60.031 61.300 0.117 0.000 1.033 153 I CB 1.835 39.883 38.000 0.081 0.000 1.230 153 I HN 0.275 nan 8.210 nan 0.000 0.447 154 K N 2.862 123.324 120.400 0.104 0.000 2.395 154 K HA 0.295 4.615 4.320 -0.000 0.000 0.283 154 K C 0.833 177.497 176.600 0.106 0.000 1.068 154 K CA 0.895 57.243 56.287 0.101 0.000 1.039 154 K CB 0.154 32.687 32.500 0.055 0.000 0.924 154 K HN 1.073 nan 8.250 nan 0.000 0.468 155 G N 1.851 110.724 108.800 0.123 0.000 2.176 155 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.253 155 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.253 155 G C 0.344 175.317 174.900 0.121 0.000 0.979 155 G CA -0.139 45.014 45.100 0.090 0.000 0.641 155 G HN 0.955 nan 8.290 nan 0.000 0.530 156 G N -1.462 107.456 108.800 0.196 0.000 2.664 156 G HA2 0.766 4.726 3.960 -0.000 0.000 0.303 156 G HA3 0.766 4.726 3.960 -0.000 0.000 0.303 156 G C -1.811 173.295 174.900 0.343 0.000 1.243 156 G CA -0.022 45.221 45.100 0.238 0.000 0.826 156 G HN 1.399 nan 8.290 nan 0.000 0.498 157 L N -0.221 121.200 121.223 0.330 0.000 2.641 157 L HA 0.655 4.994 4.340 -0.000 0.000 0.261 157 L C -1.623 175.446 176.870 0.331 0.000 0.926 157 L CA -0.407 54.641 54.840 0.346 0.000 0.917 157 L CB 1.760 44.017 42.059 0.330 0.000 1.361 157 L HN 0.504 nan 8.230 nan 0.000 0.417 158 I N 5.496 126.212 120.570 0.243 0.000 2.355 158 I HA 0.386 4.556 4.170 -0.000 0.000 0.288 158 I C -0.920 175.303 176.117 0.178 0.000 0.999 158 I CA -0.705 60.732 61.300 0.228 0.000 1.163 158 I CB 1.698 39.807 38.000 0.182 0.000 1.316 158 I HN 0.428 nan 8.210 nan 0.000 0.454 159 L N 7.020 128.376 121.223 0.221 0.000 2.272 159 L HA 0.526 4.866 4.340 -0.000 0.000 0.289 159 L C -0.283 176.647 176.870 0.101 0.000 1.032 159 L CA 0.503 55.423 54.840 0.133 0.000 0.810 159 L CB 1.397 43.546 42.059 0.151 0.000 1.205 159 L HN 0.484 nan 8.230 nan 0.000 0.422 160 T N 4.715 119.299 114.554 0.049 0.000 2.807 160 T HA 0.627 4.977 4.350 -0.000 0.000 0.279 160 T C -0.745 173.959 174.700 0.007 0.000 0.993 160 T CA -0.413 61.711 62.100 0.040 0.000 0.970 160 T CB 1.470 70.363 68.868 0.041 0.000 0.950 160 T HN 0.345 nan 8.240 nan 0.000 0.441 161 V N 4.026 123.945 119.914 0.009 0.000 2.448 161 V HA 0.484 4.603 4.120 -0.000 0.000 0.295 161 V C -0.327 175.764 176.094 -0.006 0.000 1.025 161 V CA -1.024 61.274 62.300 -0.004 0.000 0.859 161 V CB 1.660 33.487 31.823 0.006 0.000 0.988 161 V HN 0.752 nan 8.190 nan 0.000 0.431 162 N N 2.476 121.174 118.700 -0.002 0.000 2.400 162 N HA 0.748 5.487 4.740 -0.000 0.000 0.288 162 N C -0.053 175.534 175.510 0.129 0.000 1.024 162 N CA -0.072 53.004 53.050 0.043 0.000 0.894 162 N CB 2.017 40.469 38.487 -0.058 0.000 1.173 162 N HN 0.954 nan 8.380 nan 0.000 0.487 163 G N 0.772 109.678 108.800 0.177 0.000 2.666 163 G HA2 0.201 4.161 3.960 -0.000 0.000 0.303 163 G HA3 0.201 4.161 3.960 -0.000 0.000 0.303 163 G C -0.985 173.941 174.900 0.044 0.000 1.412 163 G CA -0.445 44.724 45.100 0.115 0.000 0.979 163 G HN 0.295 nan 8.290 nan 0.000 0.507 164 Q N 1.220 120.966 119.800 -0.090 0.000 2.255 164 Q HA -0.013 4.327 4.340 -0.000 0.000 0.280 164 Q C 0.953 176.821 176.000 -0.220 0.000 1.068 164 Q CA 0.266 55.754 55.803 -0.524 0.000 0.911 164 Q CB 0.319 28.829 28.738 -0.379 0.000 1.157 164 Q HN 0.883 nan 8.270 nan 0.000 0.380 165 H N 2.087 120.980 119.070 -0.295 0.000 2.491 165 H HA -0.061 4.495 4.556 -0.000 0.000 0.290 165 H C 1.462 176.727 175.328 -0.106 0.000 1.050 165 H CA 0.935 56.895 56.048 -0.147 0.000 1.309 165 H CB 0.581 30.280 29.762 -0.105 0.000 1.392 165 H HN 0.815 nan 8.280 nan 0.000 0.554 166 G N -0.009 108.810 108.800 0.032 0.000 2.448 166 G HA2 0.027 3.987 3.960 -0.000 0.000 0.218 166 G HA3 0.027 3.987 3.960 -0.000 0.000 0.218 166 G C 0.682 175.581 174.900 -0.002 0.000 1.135 166 G CA 0.394 45.497 45.100 0.005 0.000 0.784 166 G HN 0.472 nan 8.290 nan 0.000 0.543 172 G N 1.005 109.736 108.800 -0.115 0.000 2.408 172 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.217 172 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.217 172 G C 1.293 176.108 174.900 -0.142 0.000 1.150 172 G CA 1.429 46.448 45.100 -0.135 0.000 0.776 172 G HN 0.528 nan 8.290 nan 0.000 0.542 173 Q N 0.070 119.769 119.800 -0.170 0.000 2.084 173 Q HA -0.128 4.212 4.340 -0.000 0.000 0.202 173 Q C 2.139 178.062 176.000 -0.129 0.000 0.978 173 Q CA 1.803 57.510 55.803 -0.160 0.000 0.844 173 Q CB -0.222 28.382 28.738 -0.222 0.000 0.898 173 Q HN 0.454 nan 8.270 nan 0.000 0.426 174 D N -0.374 119.946 120.400 -0.134 0.000 2.123 174 D HA -0.166 4.474 4.640 -0.000 0.000 0.196 174 D C 1.710 177.990 176.300 -0.034 0.000 0.992 174 D CA 1.626 55.604 54.000 -0.037 0.000 0.833 174 D CB -0.187 40.591 40.800 -0.036 0.000 0.954 174 D HN 0.388 nan 8.370 nan 0.000 0.455 175 A N 0.145 122.920 122.820 -0.075 0.000 1.908 175 A HA -0.139 4.181 4.320 -0.000 0.000 0.218 175 A C 2.470 179.953 177.584 -0.168 0.000 1.181 175 A CA 1.411 53.386 52.037 -0.104 0.000 0.627 175 A CB -0.849 18.091 19.000 -0.100 0.000 0.818 175 A HN 0.401 nan 8.150 nan 0.000 0.445 176 I N -0.390 120.080 120.570 -0.167 0.000 2.226 176 I HA -0.251 3.919 4.170 -0.000 0.000 0.245 176 I C 2.286 178.303 176.117 -0.168 0.000 1.100 176 I CA 1.305 62.485 61.300 -0.200 0.000 1.374 176 I CB -0.315 37.581 38.000 -0.173 0.000 1.057 176 I HN 0.310 nan 8.210 nan 0.000 0.413 177 I N 0.287 120.782 120.570 -0.126 0.000 2.226 177 I HA -0.305 3.865 4.170 -0.000 0.000 0.245 177 I C 2.781 178.658 176.117 -0.400 0.000 1.100 177 I CA 1.213 62.461 61.300 -0.087 0.000 1.374 177 I CB -0.467 37.578 38.000 0.074 0.000 1.057 177 I HN 0.207 nan 8.210 nan 0.000 0.413 178 R N 1.397 121.513 120.500 -0.640 0.000 2.083 178 R HA -0.188 4.152 4.340 -0.000 0.000 0.237 178 R C 2.311 178.340 176.300 -0.451 0.000 1.137 178 R CA 1.615 57.153 56.100 -0.936 0.000 0.951 178 R CB -0.220 29.791 30.300 -0.483 0.000 0.851 178 R HN 0.341 nan 8.270 nan 0.000 0.434 179 L N 0.541 121.627 121.223 -0.228 0.000 2.141 179 L HA -0.154 4.186 4.340 -0.000 0.000 0.209 179 L C 2.442 179.380 176.870 0.113 0.000 1.094 179 L CA 0.378 55.211 54.840 -0.013 0.000 0.763 179 L CB -0.396 41.557 42.059 -0.176 0.000 0.908 179 L HN 0.277 nan 8.230 nan 0.000 0.437 180 L N -0.771 120.454 121.223 0.004 0.000 2.131 180 L HA -0.178 4.162 4.340 -0.000 0.000 0.210 180 L C 2.646 179.576 176.870 0.099 0.000 1.092 180 L CA 1.663 56.561 54.840 0.097 0.000 0.759 180 L CB -0.486 41.646 42.059 0.122 0.000 0.903 180 L HN 0.093 nan 8.230 nan 0.000 0.435 181 S N -0.872 114.754 115.700 -0.123 0.000 2.355 181 S HA -0.193 4.276 4.470 -0.000 0.000 0.222 181 S C 2.051 176.535 174.600 -0.195 0.000 1.031 181 S CA 1.390 59.369 58.200 -0.367 0.000 0.993 181 S CB -0.130 62.535 63.200 -0.892 0.000 0.859 181 S HN 0.505 nan 8.310 nan 0.000 0.453 182 K N 0.878 121.199 120.400 -0.131 0.000 2.009 182 K HA -0.089 4.231 4.320 -0.000 0.000 0.210 182 K C 2.351 178.892 176.600 -0.099 0.000 1.049 182 K CA 1.364 57.602 56.287 -0.082 0.000 0.929 182 K CB -0.458 32.043 32.500 0.001 0.000 0.714 182 K HN 0.416 nan 8.250 nan 0.000 0.440 183 A N 0.761 123.579 122.820 -0.003 0.000 2.024 183 A HA -0.200 4.120 4.320 -0.000 0.000 0.220 183 A C 2.320 179.896 177.584 -0.013 0.000 1.164 183 A CA 1.530 53.555 52.037 -0.020 0.000 0.643 183 A CB -0.876 18.250 19.000 0.210 0.000 0.806 183 A HN 0.445 nan 8.150 nan 0.000 0.451 184 C N -0.696 118.612 119.300 0.013 0.000 2.467 184 C HA 0.019 4.479 4.460 -0.000 0.000 0.279 184 C C 2.328 177.313 174.990 -0.008 0.000 1.347 184 C CA 0.904 59.939 59.018 0.029 0.000 1.748 184 C CB -0.985 26.795 27.740 0.066 0.000 1.977 184 C HN 0.734 nan 8.230 nan 0.000 0.501 185 R N 0.897 121.366 120.500 -0.050 0.000 2.426 185 R HA 0.212 4.552 4.340 -0.000 0.000 0.263 185 R C 0.393 176.650 176.300 -0.071 0.000 0.961 185 R CA 0.209 56.277 56.100 -0.054 0.000 1.086 185 R CB -0.654 29.607 30.300 -0.065 0.000 1.186 185 R HN 0.281 nan 8.270 nan 0.000 0.537 186 N N 1.833 120.479 118.700 -0.089 0.000 2.740 186 N HA -0.183 4.557 4.740 -0.000 0.000 0.248 186 N C -1.420 173.999 175.510 -0.153 0.000 1.062 186 N CA 0.788 53.768 53.050 -0.117 0.000 0.704 186 N CB -0.905 37.537 38.487 -0.076 0.000 0.968 186 N HN 0.628 nan 8.380 nan 0.000 0.547 187 E N -0.141 119.941 120.200 -0.197 0.000 2.197 187 E HA 0.380 4.730 4.350 -0.000 0.000 0.281 187 E C 0.093 176.465 176.600 -0.380 0.000 0.995 187 E CA -0.489 55.783 56.400 -0.213 0.000 0.808 187 E CB 0.812 30.419 29.700 -0.155 0.000 1.093 187 E HN 0.457 nan 8.360 nan 0.000 0.394 188 S N 2.080 117.593 115.700 -0.311 0.000 2.585 188 S HA 0.275 4.745 4.470 -0.000 0.000 0.273 188 S C -0.218 174.185 174.600 -0.329 0.000 1.339 188 S CA -0.683 57.285 58.200 -0.387 0.000 1.028 188 S CB 0.291 63.380 63.200 -0.185 0.000 0.906 188 S HN 0.244 nan 8.310 nan 0.000 0.528 189 F N 1.460 121.417 119.950 0.012 0.000 2.399 189 F HA 0.383 4.910 4.527 -0.000 0.000 0.342 189 F C 1.666 177.495 175.800 0.047 0.000 1.106 189 F CA -0.741 57.291 58.000 0.054 0.000 1.196 189 F CB 0.426 39.514 39.000 0.147 0.000 1.163 189 F HN 0.809 nan 8.300 nan 0.000 0.547 190 T N -1.370 113.327 114.554 0.237 0.000 2.766 190 T HA 0.360 4.710 4.350 -0.000 0.000 0.295 190 T C 1.223 176.011 174.700 0.146 0.000 1.024 190 T CA -0.041 62.142 62.100 0.139 0.000 1.018 190 T CB 0.809 69.735 68.868 0.096 0.000 1.002 190 T HN 0.731 nan 8.240 nan 0.000 0.532 191 E N 0.390 120.649 120.200 0.099 0.000 2.058 191 E HA -0.061 4.289 4.350 -0.000 0.000 0.194 191 E C 2.519 179.172 176.600 0.088 0.000 0.997 191 E CA 2.352 58.805 56.400 0.089 0.000 0.801 191 E CB -1.872 nan 29.700 nan 0.000 0.746 191 E HN 1.003 nan 8.360 nan 0.000 0.450 192 E N 1.023 121.267 120.200 0.073 0.000 2.070 192 E HA -0.305 4.045 4.350 -0.000 0.000 0.197 192 E C 1.985 178.623 176.600 0.064 0.000 1.004 192 E CA 1.732 58.168 56.400 0.061 0.000 0.805 192 E CB -0.768 28.961 29.700 0.048 0.000 0.744 192 E HN 0.828 nan 8.360 nan 0.000 0.451 193 E N -0.544 119.704 120.200 0.081 0.000 2.106 193 E HA -0.023 4.327 4.350 -0.000 0.000 0.192 193 E C 2.494 179.124 176.600 0.051 0.000 0.984 193 E CA 1.482 57.913 56.400 0.051 0.000 0.806 193 E CB -0.482 29.272 29.700 0.090 0.000 0.750 193 E HN 0.665 nan 8.360 nan 0.000 0.458 194 I N 0.449 121.124 120.570 0.174 0.000 2.179 194 I HA -0.234 3.936 4.170 -0.000 0.000 0.242 194 I C 2.535 178.753 176.117 0.169 0.000 1.088 194 I CA 2.165 63.628 61.300 0.272 0.000 1.357 194 I CB -1.259 36.894 38.000 0.254 0.000 1.051 194 I HN 0.019 nan 8.210 nan 0.000 0.409 195 S N 0.069 115.835 115.700 0.110 0.000 2.365 195 S HA 0.115 4.585 4.470 -0.000 0.000 0.225 195 S C 1.657 176.296 174.600 0.066 0.000 1.039 195 S CA 1.119 59.367 58.200 0.080 0.000 1.033 195 S CB -0.658 62.578 63.200 0.060 0.000 0.887 195 S HN 1.224 nan 8.310 nan 0.000 0.447 199 L N 1.693 122.952 121.223 0.058 0.000 2.525 199 L HA 0.014 4.354 4.340 -0.000 0.000 0.278 199 L C 0.332 177.232 176.870 0.050 0.000 1.218 199 L CA 0.525 55.411 54.840 0.077 0.000 0.878 199 L CB 0.258 42.412 42.059 0.159 0.000 1.127 199 L HN 0.229 nan 8.230 nan 0.000 0.492 200 D N 3.675 124.081 120.400 0.010 0.000 2.382 200 D HA -0.013 4.627 4.640 -0.000 0.000 0.259 200 D C 1.203 177.503 176.300 0.000 0.000 1.224 200 D CA 0.216 54.209 54.000 -0.011 0.000 0.894 200 D CB 0.754 41.543 40.800 -0.019 0.000 1.127 200 D HN 0.376 nan 8.370 nan 0.000 0.487 201 R N 2.926 123.433 120.500 0.011 0.000 2.148 201 R HA -0.093 4.246 4.340 -0.000 0.000 0.227 201 R C 1.718 178.018 176.300 -0.001 0.000 1.103 201 R CA 0.902 57.035 56.100 0.055 0.000 0.983 201 R CB 0.242 30.552 30.300 0.017 0.000 0.874 201 R HN 0.432 nan 8.270 nan 0.000 0.451 202 K N -0.145 120.242 120.400 -0.021 0.000 2.217 202 K HA -0.064 4.256 4.320 -0.000 0.000 0.202 202 K C 1.939 178.502 176.600 -0.061 0.000 1.051 202 K CA 1.658 57.926 56.287 -0.032 0.000 0.952 202 K CB 0.065 32.553 32.500 -0.020 0.000 0.736 202 K HN 0.271 nan 8.250 nan 0.000 0.453 203 T N -2.304 112.211 114.554 -0.066 0.000 3.044 203 T HA 0.066 4.416 4.350 -0.000 0.000 0.250 203 T C 1.819 176.453 174.700 -0.111 0.000 1.081 203 T CA -0.051 62.000 62.100 -0.081 0.000 1.040 203 T CB 0.195 69.024 68.868 -0.065 0.000 0.962 203 T HN -0.084 nan 8.240 nan 0.000 0.506 204 V N 1.397 121.225 119.914 -0.142 0.000 2.515 204 V HA 0.124 4.244 4.120 -0.000 0.000 0.250 204 V C 0.775 176.759 176.094 -0.184 0.000 1.058 204 V CA 0.941 63.102 62.300 -0.231 0.000 1.064 204 V CB 0.062 31.628 31.823 -0.429 0.000 0.675 204 V HN 0.491 nan 8.190 nan 0.000 0.461 205 V N 2.343 122.177 119.914 -0.133 0.000 2.304 205 V HA 0.375 4.494 4.120 -0.000 0.000 0.278 205 V C -2.388 173.644 176.094 -0.103 0.000 1.018 205 V CA -1.688 60.548 62.300 -0.107 0.000 0.814 205 V CB 0.913 32.686 31.823 -0.084 0.000 1.021 205 V HN 0.344 nan 8.190 nan 0.000 0.440 206 P HA 0.142 nan 4.420 nan 0.000 0.268 206 P C -0.383 176.857 177.300 -0.101 0.000 1.204 206 P CA -0.295 62.750 63.100 -0.092 0.000 0.768 206 P CB 0.464 32.120 31.700 -0.073 0.000 0.842 207 L N 3.537 124.690 121.223 -0.116 0.000 2.436 207 L HA 0.183 4.523 4.340 -0.000 0.000 0.265 207 L C 0.359 177.180 176.870 -0.082 0.000 1.168 207 L CA -0.064 54.703 54.840 -0.122 0.000 0.815 207 L CB -0.222 41.735 42.059 -0.170 0.000 1.109 207 L HN 0.279 nan 8.230 nan 0.000 0.462 208 L N 2.350 123.526 121.223 -0.078 0.000 2.331 208 L HA 0.247 4.587 4.340 -0.000 0.000 0.278 208 L C 1.677 178.564 176.870 0.029 0.000 1.106 208 L CA -0.125 54.698 54.840 -0.028 0.000 0.824 208 L CB 0.688 42.719 42.059 -0.046 0.000 1.142 208 L HN 0.884 nan 8.230 nan 0.000 0.443 209 E N 2.526 122.744 120.200 0.031 0.000 2.051 209 E HA -0.139 4.211 4.350 -0.000 0.000 0.192 209 E C 0.865 177.504 176.600 0.066 0.000 0.991 209 E CA 1.700 58.122 56.400 0.037 0.000 0.799 209 E CB -0.691 29.024 29.700 0.024 0.000 0.748 209 E HN 0.848 nan 8.360 nan 0.000 0.449 210 N N -1.373 117.379 118.700 0.087 0.000 2.296 210 N HA 0.610 5.350 4.740 -0.000 0.000 0.294 210 N C -1.275 174.345 175.510 0.183 0.000 1.033 210 N CA -0.161 52.951 53.050 0.104 0.000 0.839 210 N CB 1.407 39.932 38.487 0.062 0.000 1.395 210 N HN 0.543 nan 8.380 nan 0.000 0.479 211 Y N 0.160 120.478 120.300 0.029 0.000 2.436 211 Y HA 0.598 5.148 4.550 -0.000 0.000 0.327 211 Y C -0.616 175.312 175.900 0.047 0.000 1.138 211 Y CA -0.634 57.487 58.100 0.036 0.000 1.042 211 Y CB 0.930 39.418 38.460 0.046 0.000 1.302 211 Y HN 0.875 nan 8.280 nan 0.000 0.439 212 K N 4.263 124.200 120.400 -0.772 0.000 2.378 212 K HA 0.793 5.113 4.320 -0.000 0.000 0.252 212 K C -1.467 174.519 176.600 -1.023 0.000 0.931 212 K CA -0.353 55.535 56.287 -0.664 0.000 0.794 212 K CB 1.725 34.047 32.500 -0.296 0.000 1.181 212 K HN 0.878 nan 8.250 nan 0.000 0.425 213 V N 2.114 121.626 119.914 -0.671 0.000 2.673 213 V HA 0.596 4.716 4.120 -0.000 0.000 0.303 213 V C 0.794 176.705 176.094 -0.306 0.000 1.046 213 V CA 1.280 63.300 62.300 -0.465 0.000 1.126 213 V CB 0.679 32.261 31.823 -0.403 0.000 0.934 213 V HN 1.212 nan 8.190 nan 0.000 0.487 214 G N 5.341 114.019 108.800 -0.205 0.000 3.021 214 G HA2 0.487 4.447 3.960 -0.000 0.000 0.290 214 G HA3 0.487 4.447 3.960 -0.000 0.000 0.290 214 G C -2.356 172.482 174.900 -0.104 0.000 1.291 214 G CA -0.249 44.770 45.100 -0.134 0.000 0.834 214 G HN 0.438 nan 8.290 nan 0.000 0.564 215 P HA -0.086 nan 4.420 nan 0.000 0.220 215 P C 1.680 178.936 177.300 -0.073 0.000 1.144 215 P CA 1.450 64.499 63.100 -0.085 0.000 0.800 215 P CB 0.237 31.900 31.700 -0.063 0.000 0.772 216 E N 0.117 120.302 120.200 -0.025 0.000 2.268 216 E HA -0.140 4.210 4.350 -0.000 0.000 0.195 216 E C 1.412 178.016 176.600 0.006 0.000 0.995 216 E CA 1.114 57.525 56.400 0.018 0.000 0.836 216 E CB -1.048 28.689 29.700 0.062 0.000 0.763 216 E HN 0.327 nan 8.360 nan 0.000 0.491 217 L N 0.998 122.188 121.223 -0.054 0.000 2.667 217 L HA 0.099 4.439 4.340 -0.000 0.000 0.232 217 L C 1.788 178.570 176.870 -0.147 0.000 1.138 217 L CA 0.200 54.985 54.840 -0.091 0.000 0.921 217 L CB -0.042 41.916 42.059 -0.170 0.000 1.180 217 L HN 0.021 nan 8.230 nan 0.000 0.487 218 D N 0.738 121.026 120.400 -0.186 0.000 2.106 218 D HA -0.284 4.356 4.640 -0.000 0.000 0.191 218 D C 1.986 178.112 176.300 -0.290 0.000 0.997 218 D CA 1.761 55.611 54.000 -0.251 0.000 0.834 218 D CB 0.071 40.681 40.800 -0.316 0.000 0.956 218 D HN 0.302 nan 8.370 nan 0.000 0.448 219 H N -0.368 118.522 119.070 -0.299 0.000 2.518 219 H HA -0.007 4.549 4.556 -0.000 0.000 0.289 219 H C 1.155 176.195 175.328 -0.479 0.000 1.051 219 H CA 1.087 56.808 56.048 -0.545 0.000 1.280 219 H CB 0.110 29.155 29.762 -1.195 0.000 1.380 219 H HN 0.518 nan 8.280 nan 0.000 0.566 220 Q N 0.085 119.787 119.800 -0.164 0.000 2.179 220 Q HA 0.318 4.657 4.340 -0.000 0.000 0.213 220 Q C -0.281 175.712 176.000 -0.012 0.000 0.833 220 Q CA -0.016 55.754 55.803 -0.055 0.000 0.990 220 Q CB 1.328 30.084 28.738 0.031 0.000 1.132 220 Q HN 0.256 nan 8.270 nan 0.000 0.493 221 I N 0.550 121.091 120.570 -0.048 0.000 2.533 221 I HA 0.732 4.902 4.170 -0.000 0.000 0.290 221 I C -0.827 175.272 176.117 -0.029 0.000 1.056 221 I CA -0.935 60.358 61.300 -0.012 0.000 1.057 221 I CB 2.147 40.133 38.000 -0.024 0.000 1.240 221 I HN -0.060 nan 8.210 nan 0.000 0.423 222 A N 4.057 126.876 122.820 -0.002 0.000 2.601 222 A HA 1.006 5.326 4.320 -0.000 0.000 0.291 222 A C -0.422 177.167 177.584 0.009 0.000 1.075 222 A CA 0.093 52.125 52.037 -0.007 0.000 0.671 222 A CB 1.733 20.727 19.000 -0.010 0.000 1.277 222 A HN 1.176 nan 8.150 nan 0.000 0.417 235 A N 1.429 124.204 122.820 -0.075 0.000 2.302 235 A HA 0.705 5.025 4.320 -0.000 0.000 0.285 235 A C 0.593 178.139 177.584 -0.062 0.000 1.105 235 A CA -0.258 51.743 52.037 -0.060 0.000 0.816 235 A CB 0.649 19.614 19.000 -0.057 0.000 1.067 235 A HN 0.885 nan 8.150 nan 0.000 0.489 236 K N 0.505 120.877 120.400 -0.047 0.000 2.472 236 K HA 0.339 4.658 4.320 -0.000 0.000 0.280 236 K C -0.083 176.484 176.600 -0.055 0.000 1.028 236 K CA 0.752 57.015 56.287 -0.041 0.000 1.045 236 K CB 0.030 32.514 32.500 -0.027 0.000 0.902 236 K HN 0.869 nan 8.250 nan 0.000 0.478 237 A N 2.899 125.681 122.820 -0.062 0.000 2.593 237 A HA 0.681 5.001 4.320 -0.000 0.000 0.290 237 A C -0.759 176.775 177.584 -0.082 0.000 1.126 237 A CA -0.544 51.436 52.037 -0.094 0.000 0.695 237 A CB 1.719 20.629 19.000 -0.150 0.000 1.290 237 A HN 0.785 nan 8.150 nan 0.000 0.414 238 T N -3.291 111.196 114.554 -0.112 0.000 2.778 238 T HA 0.719 5.069 4.350 -0.000 0.000 0.293 238 T C -1.308 173.295 174.700 -0.161 0.000 1.144 238 T CA -0.578 61.486 62.100 -0.058 0.000 1.010 238 T CB 0.920 69.811 68.868 0.039 0.000 1.325 238 T HN 0.724 nan 8.240 nan 0.000 0.515 239 W N 0.143 121.431 121.300 -0.020 0.000 2.627 239 W HA 0.769 5.428 4.660 -0.000 0.000 0.339 239 W C -0.228 176.271 176.519 -0.034 0.000 1.058 239 W CA -0.556 56.763 57.345 -0.043 0.000 1.223 239 W CB 2.245 31.615 29.460 -0.149 0.000 1.389 239 W HN 1.078 nan 8.180 nan 0.000 0.541 240 A N 2.592 125.588 122.820 0.293 0.000 2.547 240 A HA 0.710 5.029 4.320 -0.000 0.000 0.297 240 A C -1.721 175.936 177.584 0.122 0.000 1.056 240 A CA -0.774 51.304 52.037 0.069 0.000 0.688 240 A CB 0.640 19.696 19.000 0.093 0.000 1.282 240 A HN 0.354 nan 8.150 nan 0.000 0.400 241 F N 0.857 120.779 119.950 -0.045 0.000 2.429 241 F HA 0.617 5.144 4.527 -0.000 0.000 0.348 241 F C -0.140 175.523 175.800 -0.228 0.000 1.109 241 F CA -0.254 57.749 58.000 0.005 0.000 1.232 241 F CB 0.386 39.382 39.000 -0.007 0.000 1.157 241 F HN 0.384 nan 8.300 nan 0.000 0.564 242 F N 0.635 120.832 119.950 0.412 0.000 2.556 242 F HA 0.489 5.016 4.527 -0.000 0.000 0.314 242 F C -0.101 175.733 175.800 0.057 0.000 1.106 242 F CA -0.851 57.281 58.000 0.220 0.000 0.911 242 F CB 2.112 41.333 39.000 0.368 0.000 1.190 242 F HN 0.368 nan 8.300 nan 0.000 0.448 243 S N 1.684 117.377 115.700 -0.012 0.000 2.537 243 S HA 0.828 5.298 4.470 -0.000 0.000 0.301 243 S C -1.256 173.121 174.600 -0.373 0.000 1.092 243 S CA -0.614 57.558 58.200 -0.047 0.000 1.048 243 S CB 1.250 64.457 63.200 0.011 0.000 1.053 243 S HN 0.387 nan 8.310 nan 0.000 0.501 244 F N 1.181 121.178 119.950 0.078 0.000 2.539 244 F HA 0.387 4.914 4.527 -0.000 0.000 0.328 244 F C 0.876 176.680 175.800 0.006 0.000 1.148 244 F CA -0.702 57.305 58.000 0.010 0.000 0.940 244 F CB 2.006 40.974 39.000 -0.054 0.000 1.194 244 F HN 0.788 nan 8.300 nan 0.000 0.438 245 T N 0.387 115.009 114.554 0.114 0.000 2.900 245 T HA 0.142 4.492 4.350 -0.000 0.000 0.307 245 T C -1.940 172.790 174.700 0.050 0.000 1.065 245 T CA -1.449 60.688 62.100 0.062 0.000 1.105 245 T CB 1.082 69.963 68.868 0.022 0.000 0.979 245 T HN 0.258 nan 8.240 nan 0.000 0.544 246 P HA -0.148 nan 4.420 nan 0.000 0.217 246 P C 1.475 178.763 177.300 -0.021 0.000 1.151 246 P CA 1.278 64.376 63.100 -0.004 0.000 0.849 246 P CB 0.082 31.776 31.700 -0.010 0.000 0.787 247 K N -0.299 120.097 120.400 -0.007 0.000 2.025 247 K HA -0.075 4.244 4.320 -0.000 0.000 0.207 247 K C 2.041 178.648 176.600 0.013 0.000 1.049 247 K CA 1.442 57.725 56.287 -0.006 0.000 0.933 247 K CB -0.693 31.804 32.500 -0.005 0.000 0.714 247 K HN -0.052 nan 8.250 nan 0.000 0.438 248 A N 1.232 124.080 122.820 0.047 0.000 1.933 248 A HA -0.110 4.209 4.320 -0.000 0.000 0.218 248 A C 2.097 179.684 177.584 0.004 0.000 1.175 248 A CA 1.343 53.464 52.037 0.141 0.000 0.628 248 A CB -0.577 18.547 19.000 0.206 0.000 0.814 248 A HN 0.348 nan 8.150 nan 0.000 0.444 249 L N -0.800 120.373 121.223 -0.083 0.000 2.156 249 L HA -0.105 4.235 4.340 -0.000 0.000 0.208 249 L C 2.906 179.645 176.870 -0.220 0.000 1.095 249 L CA 1.292 55.983 54.840 -0.248 0.000 0.770 249 L CB -0.339 41.525 42.059 -0.325 0.000 0.914 249 L HN 0.520 nan 8.230 nan 0.000 0.439 250 S N 0.048 115.670 115.700 -0.130 0.000 2.355 250 S HA -0.204 4.266 4.470 -0.000 0.000 0.222 250 S C 1.829 176.369 174.600 -0.100 0.000 1.031 250 S CA 1.483 59.623 58.200 -0.101 0.000 0.993 250 S CB -0.093 63.071 63.200 -0.060 0.000 0.859 250 S HN 0.455 nan 8.310 nan 0.000 0.453 251 E N 0.703 120.857 120.200 -0.076 0.000 2.072 251 E HA -0.069 4.281 4.350 -0.000 0.000 0.191 251 E C 2.184 178.673 176.600 -0.186 0.000 0.985 251 E CA 1.273 57.638 56.400 -0.058 0.000 0.801 251 E CB -0.287 29.462 29.700 0.083 0.000 0.750 251 E HN 0.484 nan 8.360 nan 0.000 0.452 252 L N 1.128 122.135 121.223 -0.360 0.000 1.989 252 L HA -0.234 4.106 4.340 -0.000 0.000 0.211 252 L C 2.701 179.391 176.870 -0.300 0.000 1.071 252 L CA 1.399 55.931 54.840 -0.514 0.000 0.749 252 L CB -0.409 41.245 42.059 -0.675 0.000 0.890 252 L HN 0.075 nan 8.230 nan 0.000 0.431 253 K N 0.059 120.319 120.400 -0.235 0.000 2.057 253 K HA -0.267 4.053 4.320 -0.000 0.000 0.207 253 K C 1.802 178.339 176.600 -0.106 0.000 1.049 253 K CA 2.073 58.267 56.287 -0.156 0.000 0.931 253 K CB -0.101 32.318 32.500 -0.135 0.000 0.714 253 K HN 0.208 nan 8.250 nan 0.000 0.440 254 D N 0.065 120.405 120.400 -0.099 0.000 2.117 254 D HA -0.120 4.520 4.640 -0.000 0.000 0.197 254 D C 1.619 177.881 176.300 -0.063 0.000 0.987 254 D CA 1.570 55.531 54.000 -0.065 0.000 0.829 254 D CB -0.078 40.691 40.800 -0.051 0.000 0.961 254 D HN 0.300 nan 8.370 nan 0.000 0.460 255 A N -0.076 122.691 122.820 -0.088 0.000 2.067 255 A HA 0.208 4.528 4.320 -0.000 0.000 0.219 255 A C 2.232 179.774 177.584 -0.069 0.000 1.158 255 A CA 1.718 53.710 52.037 -0.075 0.000 0.661 255 A CB -0.600 18.343 19.000 -0.097 0.000 0.801 255 A HN 0.329 nan 8.150 nan 0.000 0.452 256 A N -1.038 121.732 122.820 -0.084 0.000 1.878 256 A HA 0.028 4.348 4.320 -0.000 0.000 0.213 256 A C 2.251 179.807 177.584 -0.046 0.000 1.192 256 A CA 1.908 53.905 52.037 -0.067 0.000 0.619 256 A CB -1.136 17.816 19.000 -0.081 0.000 0.837 256 A HN 0.364 nan 8.150 nan 0.000 0.446 257 T N 0.575 115.106 114.554 -0.038 0.000 2.699 257 T HA -0.115 4.235 4.350 -0.000 0.000 0.268 257 T C 2.260 176.950 174.700 -0.016 0.000 1.036 257 T CA 2.459 64.549 62.100 -0.017 0.000 1.147 257 T CB -0.476 68.387 68.868 -0.008 0.000 0.862 257 T HN 0.661 nan 8.240 nan 0.000 0.446 258 K N 1.246 121.633 120.400 -0.022 0.000 2.442 258 K HA 0.004 4.324 4.320 -0.000 0.000 0.198 258 K C 1.794 178.384 176.600 -0.016 0.000 1.042 258 K CA 1.484 57.761 56.287 -0.017 0.000 0.958 258 K CB -0.903 nan 32.500 nan 0.000 0.766 258 K HN 0.694 nan 8.250 nan 0.000 0.474 259 T N -2.351 112.190 114.554 -0.022 0.000 3.393 259 T HA 0.407 4.757 4.350 -0.000 0.000 0.298 259 T C 0.166 174.850 174.700 -0.026 0.000 1.004 259 T CA -0.585 61.502 62.100 -0.022 0.000 0.956 259 T CB -0.527 68.327 68.868 -0.024 0.000 1.182 259 T HN 0.197 nan 8.240 nan 0.000 0.497 260 L N 2.306 123.515 121.223 -0.024 0.000 2.456 260 L HA 0.158 4.498 4.340 -0.000 0.000 0.272 260 L C 0.982 177.838 176.870 -0.024 0.000 1.189 260 L CA 0.117 54.940 54.840 -0.027 0.000 0.846 260 L CB 0.196 42.243 42.059 -0.021 0.000 1.111 260 L HN 0.370 nan 8.230 nan 0.000 0.475 261 D N 2.223 122.605 120.400 -0.030 0.000 4.006 261 D HA -0.319 4.321 4.640 -0.000 0.000 0.295 261 D C 0.376 176.667 176.300 -0.015 0.000 0.670 261 D CA 2.286 56.272 54.000 -0.024 0.000 0.851 261 D CB -0.140 40.643 40.800 -0.029 0.000 0.365 261 D HN 0.697 nan 8.370 nan 0.000 0.282 262 A N -0.236 122.577 122.820 -0.010 0.000 3.218 262 A HA 0.616 4.936 4.320 -0.000 0.000 0.321 262 A C 1.176 178.757 177.584 -0.006 0.000 1.012 262 A CA 0.874 52.906 52.037 -0.008 0.000 0.948 262 A CB 0.480 19.480 19.000 -0.001 0.000 1.050 262 A HN 0.506 nan 8.150 nan 0.000 0.492 263 S N 0.497 116.190 115.700 -0.012 0.000 2.345 263 S HA 0.334 4.804 4.470 -0.000 0.000 0.220 263 S C 1.453 176.044 174.600 -0.015 0.000 1.031 263 S CA 1.599 59.793 58.200 -0.010 0.000 0.996 263 S CB -0.281 nan 63.200 nan 0.000 0.882 263 S HN 1.222 nan 8.310 nan 0.000 0.445 264 S N 0.018 115.695 115.700 -0.039 0.000 2.541 264 S HA 0.718 5.188 4.470 -0.000 0.000 0.283 264 S C 0.739 175.323 174.600 -0.026 0.000 1.196 264 S CA -0.106 58.059 58.200 -0.058 0.000 1.062 264 S CB 1.021 64.126 63.200 -0.157 0.000 1.009 264 S HN 0.398 nan 8.310 nan 0.000 0.502 265 K N -0.682 119.732 120.400 0.024 0.000 8.167 265 K HA -0.149 4.171 4.320 -0.000 0.000 0.419 265 K C -0.579 176.152 176.600 0.218 0.000 0.949 265 K CA 1.967 58.316 56.287 0.104 0.000 1.706 265 K CB -1.934 30.628 32.500 0.104 0.000 0.568 265 K HN 1.459 nan 8.250 nan 0.000 0.799 266 F N 0.302 120.248 119.950 -0.006 0.000 2.713 266 F HA 0.637 5.164 4.527 -0.000 0.000 0.311 266 F C -0.694 175.098 175.800 -0.014 0.000 1.141 266 F CA -0.515 57.478 58.000 -0.012 0.000 0.939 266 F CB 1.465 40.459 39.000 -0.009 0.000 1.325 266 F HN 0.099 nan 8.300 nan 0.000 0.453 267 V N -0.267 119.695 119.914 0.081 0.000 2.962 267 V HA 0.865 4.985 4.120 -0.000 0.000 0.313 267 V C -0.244 175.964 176.094 0.189 0.000 1.099 267 V CA -0.347 61.952 62.300 -0.003 0.000 0.971 267 V CB 0.857 32.638 31.823 -0.069 0.000 1.028 267 V HN 1.335 nan 8.190 nan 0.000 0.430 268 S N 1.477 117.270 115.700 0.155 0.000 2.681 268 S HA 0.333 4.803 4.470 -0.000 0.000 0.270 268 S C 1.073 175.677 174.600 0.006 0.000 1.209 268 S CA 0.335 58.612 58.200 0.128 0.000 0.988 268 S CB 1.044 64.341 63.200 0.163 0.000 1.006 268 S HN 0.927 nan 8.310 nan 0.000 0.558 269 T N 0.949 115.477 114.554 -0.043 0.000 2.684 269 T HA -0.162 4.188 4.350 -0.000 0.000 0.267 269 T C 1.440 176.001 174.700 -0.233 0.000 1.036 269 T CA 1.761 63.743 62.100 -0.196 0.000 1.148 269 T CB -0.678 68.026 68.868 -0.273 0.000 0.863 269 T HN 0.774 nan 8.240 nan 0.000 0.436 270 D N 0.882 121.248 120.400 -0.056 0.000 2.117 270 D HA -0.139 4.500 4.640 -0.000 0.000 0.197 270 D C 1.682 178.057 176.300 0.125 0.000 0.987 270 D CA 1.093 55.166 54.000 0.121 0.000 0.829 270 D CB -0.158 40.832 40.800 0.317 0.000 0.961 270 D HN 0.233 nan 8.370 nan 0.000 0.460 271 D N 0.418 120.852 120.400 0.057 0.000 2.106 271 D HA -0.159 4.481 4.640 -0.000 0.000 0.191 271 D C 1.971 178.249 176.300 -0.037 0.000 0.997 271 D CA 1.598 55.598 54.000 0.000 0.000 0.834 271 D CB -0.512 40.268 40.800 -0.034 0.000 0.956 271 D HN 0.270 nan 8.370 nan 0.000 0.448 272 A N 0.334 123.108 122.820 -0.076 0.000 1.930 272 A HA -0.107 4.213 4.320 -0.000 0.000 0.217 272 A C 2.152 179.676 177.584 -0.099 0.000 1.175 272 A CA 0.947 52.920 52.037 -0.108 0.000 0.627 272 A CB -0.588 18.313 19.000 -0.165 0.000 0.815 272 A HN 0.243 nan 8.150 nan 0.000 0.443 273 L N -0.149 120.977 121.223 -0.161 0.000 2.072 273 L HA -0.045 4.295 4.340 -0.000 0.000 0.205 273 L C 2.463 179.413 176.870 0.133 0.000 1.079 273 L CA 2.452 57.169 54.840 -0.204 0.000 0.752 273 L CB -0.623 41.066 42.059 -0.617 0.000 0.906 273 L HN 0.273 nan 8.230 nan 0.000 0.436 274 S N 0.117 115.975 115.700 0.264 0.000 2.370 274 S HA -0.174 4.296 4.470 -0.000 0.000 0.226 274 S C 2.099 176.756 174.600 0.095 0.000 1.033 274 S CA 1.202 59.585 58.200 0.305 0.000 1.011 274 S CB -0.700 62.607 63.200 0.180 0.000 0.852 274 S HN 0.663 nan 8.310 nan 0.000 0.457 275 A N 0.871 123.698 122.820 0.012 0.000 1.930 275 A HA -0.024 4.296 4.320 -0.000 0.000 0.217 275 A C 1.897 179.564 177.584 0.137 0.000 1.175 275 A CA 1.249 53.297 52.037 0.019 0.000 0.627 275 A CB -0.789 18.194 19.000 -0.029 0.000 0.815 275 A HN 0.485 nan 8.150 nan 0.000 0.443 276 F N 0.600 120.557 119.950 0.011 0.000 2.186 276 F HA -0.090 4.437 4.527 -0.000 0.000 0.299 276 F C 1.818 177.758 175.800 0.233 0.000 1.090 276 F CA 1.375 59.407 58.000 0.054 0.000 1.307 276 F CB -0.194 38.767 39.000 -0.066 0.000 1.019 276 F HN 0.175 nan 8.300 nan 0.000 0.489 277 I N -1.592 119.116 120.570 0.230 0.000 2.353 277 I HA -0.249 3.921 4.170 -0.000 0.000 0.248 277 I C 2.135 178.392 176.117 0.234 0.000 1.119 277 I CA 0.800 62.259 61.300 0.265 0.000 1.417 277 I CB -0.670 37.590 38.000 0.432 0.000 1.078 277 I HN 0.292 nan 8.210 nan 0.000 0.421 278 W N 2.017 123.362 121.300 0.076 0.000 2.358 278 W HA -0.186 4.474 4.660 -0.000 0.000 0.303 278 W C 2.526 179.027 176.519 -0.030 0.000 1.208 278 W CA 1.403 58.787 57.345 0.065 0.000 1.274 278 W CB -0.606 28.837 29.460 -0.028 0.000 1.138 278 W HN 0.171 nan 8.180 nan 0.000 0.515 279 Q N -0.563 119.260 119.800 0.037 0.000 2.050 279 Q HA -0.160 4.180 4.340 -0.000 0.000 0.202 279 Q C 2.271 178.201 176.000 -0.117 0.000 0.980 279 Q CA 2.282 58.017 55.803 -0.113 0.000 0.840 279 Q CB -0.604 28.085 28.738 -0.082 0.000 0.898 279 Q HN 0.150 nan 8.270 nan 0.000 0.424 280 S N 0.326 115.913 115.700 -0.189 0.000 2.368 280 S HA -0.107 4.363 4.470 -0.000 0.000 0.224 280 S C 2.100 176.573 174.600 -0.211 0.000 1.029 280 S CA 1.527 59.586 58.200 -0.235 0.000 0.988 280 S CB -0.365 62.636 63.200 -0.333 0.000 0.838 280 S HN 0.370 nan 8.310 nan 0.000 0.462 281 T N 2.208 116.664 114.554 -0.163 0.000 2.777 281 T HA -0.043 4.306 4.350 -0.000 0.000 0.266 281 T C 2.199 176.871 174.700 -0.046 0.000 1.040 281 T CA 1.398 63.422 62.100 -0.126 0.000 1.141 281 T CB -0.393 68.456 68.868 -0.032 0.000 0.868 281 T HN 0.323 nan 8.240 nan 0.000 0.444 282 S N 0.973 116.682 115.700 0.014 0.000 2.359 282 S HA -0.170 4.300 4.470 -0.000 0.000 0.222 282 S C 2.063 176.632 174.600 -0.051 0.000 1.038 282 S CA 1.485 59.679 58.200 -0.011 0.000 1.051 282 S CB -0.342 62.804 63.200 -0.089 0.000 0.944 282 S HN 0.459 nan 8.310 nan 0.000 0.433 283 R N 0.992 121.449 120.500 -0.072 0.000 2.136 283 R HA -0.183 4.157 4.340 -0.000 0.000 0.242 283 R C 2.315 178.581 176.300 -0.057 0.000 1.131 283 R CA 2.318 58.381 56.100 -0.061 0.000 0.937 283 R CB -0.774 29.493 30.300 -0.054 0.000 0.863 283 R HN 0.443 nan 8.270 nan 0.000 0.435 284 V N -1.376 118.490 119.914 -0.081 0.000 2.594 284 V HA -0.116 4.004 4.120 -0.000 0.000 0.253 284 V C 2.015 178.072 176.094 -0.062 0.000 1.069 284 V CA 1.817 64.068 62.300 -0.081 0.000 1.082 284 V CB -0.662 31.085 31.823 -0.127 0.000 0.680 284 V HN 0.299 nan 8.190 nan 0.000 0.469 285 R N -0.201 120.267 120.500 -0.054 0.000 2.236 285 R HA 0.280 4.620 4.340 -0.000 0.000 0.208 285 R C 2.163 178.447 176.300 -0.026 0.000 1.036 285 R CA 0.861 56.939 56.100 -0.036 0.000 1.001 285 R CB -0.349 29.940 30.300 -0.019 0.000 0.896 285 R HN 0.485 nan 8.270 nan 0.000 0.464 286 L N 0.028 121.234 121.223 -0.029 0.000 2.353 286 L HA -0.115 4.225 4.340 -0.000 0.000 0.220 286 L C 2.228 179.085 176.870 -0.021 0.000 1.133 286 L CA 0.703 55.529 54.840 -0.024 0.000 0.798 286 L CB -0.344 41.699 42.059 -0.027 0.000 0.922 286 L HN 0.230 nan 8.230 nan 0.000 0.445 287 A N 0.801 123.607 122.820 -0.024 0.000 2.168 287 A HA -0.109 4.211 4.320 -0.000 0.000 0.215 287 A C 2.075 179.648 177.584 -0.020 0.000 1.152 287 A CA 1.150 53.175 52.037 -0.021 0.000 0.716 287 A CB -0.271 18.714 19.000 -0.024 0.000 0.794 287 A HN 0.626 nan 8.150 nan 0.000 0.465 288 R N -2.279 118.209 120.500 -0.020 0.000 2.555 288 R HA 0.508 4.848 4.340 -0.000 0.000 0.312 288 R C -0.608 175.683 176.300 -0.014 0.000 0.938 288 R CA -0.224 55.865 56.100 -0.018 0.000 1.112 288 R CB -0.015 30.271 30.300 -0.023 0.000 1.535 288 R HN 0.256 nan 8.270 nan 0.000 0.525 289 L N 1.426 122.642 121.223 -0.012 0.000 2.370 289 L HA 0.453 4.793 4.340 -0.000 0.000 0.266 289 L C -0.754 176.112 176.870 -0.007 0.000 1.002 289 L CA -1.376 53.460 54.840 -0.007 0.000 0.818 289 L CB 2.051 44.109 42.059 -0.002 0.000 1.325 289 L HN -0.032 nan 8.230 nan 0.000 0.418 290 D N 0.947 121.345 120.400 -0.004 0.000 2.515 290 D HA -0.017 4.623 4.640 -0.000 0.000 0.232 290 D C 0.850 177.146 176.300 -0.006 0.000 1.157 290 D CA 0.576 54.574 54.000 -0.005 0.000 0.871 290 D CB 1.326 42.124 40.800 -0.002 0.000 1.200 290 D HN 0.706 nan 8.370 nan 0.000 0.466 291 A N 1.909 124.723 122.820 -0.010 0.000 1.940 291 A HA -0.189 4.131 4.320 -0.000 0.000 0.219 291 A C 1.832 179.409 177.584 -0.012 0.000 1.176 291 A CA 2.024 54.052 52.037 -0.015 0.000 0.631 291 A CB -0.323 18.667 19.000 -0.017 0.000 0.814 291 A HN 0.513 nan 8.150 nan 0.000 0.446 292 S N -0.722 114.974 115.700 -0.005 0.000 2.634 292 S HA 0.129 4.599 4.470 -0.000 0.000 0.221 292 S C 0.359 174.965 174.600 0.010 0.000 0.952 292 S CA 0.262 58.462 58.200 -0.000 0.000 0.930 292 S CB -0.876 62.324 63.200 0.000 0.000 0.780 292 S HN 0.330 nan 8.310 nan 0.000 0.498 293 T N 5.207 119.768 114.554 0.013 0.000 2.902 293 T HA 0.235 4.585 4.350 -0.000 0.000 0.301 293 T C -2.642 172.085 174.700 0.045 0.000 1.012 293 T CA -0.644 61.471 62.100 0.025 0.000 1.151 293 T CB 0.399 69.282 68.868 0.024 0.000 0.946 293 T HN 0.252 nan 8.240 nan 0.000 0.542 294 P HA 0.181 nan 4.420 nan 0.000 0.265 294 P C -0.310 177.068 177.300 0.131 0.000 1.193 294 P CA -0.071 63.083 63.100 0.089 0.000 0.765 294 P CB 0.471 32.218 31.700 0.078 0.000 0.823 295 T N 1.618 116.296 114.554 0.207 0.000 2.841 295 T HA 0.336 4.686 4.350 -0.000 0.000 0.285 295 T C -1.220 173.731 174.700 0.418 0.000 0.991 295 T CA -0.693 61.599 62.100 0.322 0.000 0.966 295 T CB 0.583 69.718 68.868 0.446 0.000 0.962 295 T HN 0.352 nan 8.240 nan 0.000 0.438 296 E N 4.167 124.532 120.200 0.276 0.000 2.158 296 E HA 0.481 4.831 4.350 -0.000 0.000 0.271 296 E C -1.469 175.110 176.600 -0.036 0.000 0.911 296 E CA -0.798 55.717 56.400 0.191 0.000 0.767 296 E CB 0.871 30.652 29.700 0.134 0.000 1.120 296 E HN 0.554 nan 8.360 nan 0.000 0.405 297 F N 5.084 124.767 119.950 -0.446 0.000 2.404 297 F HA 0.368 4.895 4.527 -0.000 0.000 0.354 297 F C -0.898 174.724 175.800 -0.297 0.000 1.122 297 F CA -0.627 56.916 58.000 -0.762 0.000 1.080 297 F CB 0.570 38.574 39.000 -1.660 0.000 1.131 297 F HN 0.484 nan 8.300 nan 0.000 0.471 298 C N 6.601 125.604 119.300 -0.494 0.000 2.303 298 C HA 0.605 5.065 4.460 -0.000 0.000 0.326 298 C C -0.078 174.602 174.990 -0.517 0.000 1.285 298 C CA -0.980 57.817 59.018 -0.368 0.000 1.675 298 C CB 0.682 28.324 27.740 -0.163 0.000 2.289 298 C HN 0.817 nan 8.230 nan 0.000 0.512 299 R N 2.058 122.379 120.500 -0.298 0.000 2.451 299 R HA 0.598 4.938 4.340 -0.000 0.000 0.307 299 R C -0.155 176.058 176.300 -0.145 0.000 0.965 299 R CA -0.109 55.906 56.100 -0.142 0.000 0.865 299 R CB 1.227 31.641 30.300 0.191 0.000 1.174 299 R HN 0.935 nan 8.270 nan 0.000 0.455 300 A N 3.185 125.937 122.820 -0.114 0.000 2.498 300 A HA 0.272 4.592 4.320 -0.000 0.000 0.239 300 A C -0.462 177.131 177.584 0.014 0.000 1.068 300 A CA -0.207 51.807 52.037 -0.038 0.000 0.766 300 A CB 0.897 19.919 19.000 0.037 0.000 1.003 300 A HN 0.506 nan 8.150 nan 0.000 0.497 301 V N 3.320 123.245 119.914 0.019 0.000 2.569 301 V HA 0.417 4.537 4.120 -0.000 0.000 0.301 301 V C -0.347 175.780 176.094 0.054 0.000 1.044 301 V CA -0.740 61.584 62.300 0.040 0.000 0.874 301 V CB 1.499 33.333 31.823 0.017 0.000 1.002 301 V HN 1.128 nan 8.190 nan 0.000 0.424 305 G N 2.910 111.718 108.800 0.014 0.000 2.545 305 G HA2 -0.122 3.838 3.960 -0.000 0.000 0.217 305 G HA3 -0.122 3.838 3.960 -0.000 0.000 0.217 305 G C -1.425 173.478 174.900 0.006 0.000 1.218 305 G CA 0.914 46.023 45.100 0.014 0.000 0.787 305 G HN 0.153 nan 8.290 nan 0.000 0.571 309 V N 0.720 120.590 119.914 -0.073 0.000 2.715 309 V HA 0.712 4.832 4.120 -0.000 0.000 0.310 309 V C 0.974 177.044 176.094 -0.041 0.000 1.054 309 V CA -0.694 61.544 62.300 -0.104 0.000 0.928 309 V CB 1.820 33.507 31.823 -0.227 0.000 1.007 309 V HN 0.444 nan 8.190 nan 0.000 0.437 310 S N 2.444 118.136 115.700 -0.014 0.000 2.563 310 S HA -0.027 4.442 4.470 -0.000 0.000 0.294 310 S C 1.643 176.278 174.600 0.058 0.000 1.279 310 S CA 0.256 58.474 58.200 0.028 0.000 1.069 310 S CB 0.657 63.884 63.200 0.045 0.000 0.828 310 S HN 1.248 nan 8.310 nan 0.000 0.497 311 S N 3.395 119.122 115.700 0.045 0.000 2.465 311 S HA -0.109 4.361 4.470 -0.000 0.000 0.241 311 S C 1.330 175.962 174.600 0.053 0.000 1.000 311 S CA 1.523 59.754 58.200 0.051 0.000 0.964 311 S CB -0.736 62.487 63.200 0.039 0.000 0.763 311 S HN 0.791 nan 8.310 nan 0.000 0.512 312 T N 0.433 115.017 114.554 0.049 0.000 3.107 312 T HA 0.179 4.529 4.350 -0.000 0.000 0.249 312 T C 0.119 174.829 174.700 0.017 0.000 1.096 312 T CA -0.384 61.724 62.100 0.014 0.000 1.012 312 T CB -0.460 68.403 68.868 -0.009 0.000 0.977 312 T HN 0.560 nan 8.240 nan 0.000 0.527 313 Y N 4.847 125.114 120.300 -0.055 0.000 2.802 313 Y HA 0.079 4.629 4.550 -0.000 0.000 0.333 313 Y C -1.681 174.180 175.900 -0.065 0.000 1.244 313 Y CA -2.401 55.660 58.100 -0.065 0.000 1.558 313 Y CB 0.932 39.357 38.460 -0.057 0.000 1.233 313 Y HN 0.015 nan 8.280 nan 0.000 0.547 314 P HA 0.131 nan 4.420 nan 0.000 0.255 314 P C 0.580 177.575 177.300 -0.509 0.000 1.248 314 P CA 0.607 63.463 63.100 -0.406 0.000 0.807 314 P CB 0.334 31.936 31.700 -0.163 0.000 1.150 315 G N 0.602 108.797 108.800 -1.009 0.000 2.504 315 G HA2 0.384 4.343 3.960 -0.000 0.000 0.257 315 G HA3 0.384 4.343 3.960 -0.000 0.000 0.257 315 G C -0.987 173.820 174.900 -0.154 0.000 1.451 315 G CA -0.547 44.199 45.100 -0.590 0.000 1.059 315 G HN 0.244 nan 8.290 nan 0.000 0.550 316 L N -0.161 121.076 121.223 0.023 0.000 2.276 316 L HA 0.658 4.998 4.340 -0.000 0.000 0.286 316 L C -1.180 175.787 176.870 0.162 0.000 1.024 316 L CA -0.699 54.198 54.840 0.096 0.000 0.826 316 L CB 1.263 43.379 42.059 0.094 0.000 1.211 316 L HN 0.282 nan 8.230 nan 0.000 0.422 317 L N 5.302 126.622 121.223 0.162 0.000 2.470 317 L HA 0.512 4.852 4.340 -0.000 0.000 0.256 317 L C -1.026 175.897 176.870 0.088 0.000 1.357 317 L CA 0.195 55.111 54.840 0.126 0.000 0.902 317 L CB 0.903 43.052 42.059 0.151 0.000 1.121 317 L HN 0.787 nan 8.230 nan 0.000 0.507 318 Q N 1.964 121.810 119.800 0.077 0.000 2.416 318 Q HA 0.570 4.910 4.340 -0.000 0.000 0.281 318 Q C -1.637 174.393 176.000 0.049 0.000 1.067 318 Q CA -0.608 55.238 55.803 0.072 0.000 0.809 318 Q CB 2.343 31.145 28.738 0.106 0.000 1.418 318 Q HN 0.525 nan 8.270 nan 0.000 0.411 322 Y N 0.255 120.189 120.300 -0.610 0.000 2.446 322 Y HA 0.721 5.271 4.550 -0.000 0.000 0.345 322 Y C 0.059 175.452 175.900 -0.846 0.000 0.984 322 Y CA -0.761 56.916 58.100 -0.706 0.000 1.058 322 Y CB 2.054 39.842 38.460 -1.120 0.000 1.220 322 Y HN 0.873 nan 8.280 nan 0.000 0.455 323 H N 1.049 120.148 119.070 0.049 0.000 3.108 323 H HA 0.349 4.905 4.556 -0.000 0.000 0.329 323 H C -1.514 174.000 175.328 0.311 0.000 0.978 323 H CA -0.940 55.215 56.048 0.178 0.000 1.413 323 H CB 1.145 31.011 29.762 0.172 0.000 1.670 323 H HN 0.538 nan 8.280 nan 0.000 0.512 324 D N 1.577 122.203 120.400 0.377 0.000 2.192 324 D HA 0.484 5.124 4.640 -0.000 0.000 0.246 324 D C -0.024 176.467 176.300 0.320 0.000 1.042 324 D CA -0.151 54.060 54.000 0.353 0.000 0.847 324 D CB 2.725 43.681 40.800 0.259 0.000 1.186 324 D HN 0.457 nan 8.370 nan 0.000 0.461 325 S N 0.167 116.040 115.700 0.288 0.000 3.211 325 S HA 0.597 5.067 4.470 -0.000 0.000 0.320 325 S C -1.434 173.221 174.600 0.093 0.000 1.225 325 S CA -0.428 57.849 58.200 0.129 0.000 1.044 325 S CB 1.050 64.245 63.200 -0.009 0.000 1.410 325 S HN 0.511 nan 8.310 nan 0.000 0.640 326 T N -0.449 114.108 114.554 0.005 0.000 2.893 326 T HA 0.600 4.949 4.350 -0.000 0.000 0.291 326 T C 1.108 175.780 174.700 -0.048 0.000 1.028 326 T CA -0.331 61.773 62.100 0.006 0.000 0.995 326 T CB 1.053 69.919 68.868 -0.005 0.000 1.051 326 T HN 0.381 nan 8.240 nan 0.000 0.470 327 V N 1.776 121.682 119.914 -0.014 0.000 2.278 327 V HA -0.226 3.894 4.120 -0.000 0.000 0.251 327 V C 3.077 179.118 176.094 -0.089 0.000 1.062 327 V CA 2.709 64.984 62.300 -0.041 0.000 1.038 327 V CB -1.516 30.305 31.823 -0.003 0.000 0.646 327 V HN 1.093 nan 8.190 nan 0.000 0.447 328 A N -0.913 121.868 122.820 -0.066 0.000 1.930 328 A HA -0.230 4.090 4.320 -0.000 0.000 0.217 328 A C 2.248 179.776 177.584 -0.094 0.000 1.175 328 A CA 1.800 53.796 52.037 -0.068 0.000 0.627 328 A CB -0.465 nan 19.000 nan 0.000 0.815 328 A HN 0.614 nan 8.150 nan 0.000 0.443 329 E N -0.388 119.748 120.200 -0.107 0.000 2.051 329 E HA -0.151 4.199 4.350 -0.000 0.000 0.192 329 E C 1.823 178.303 176.600 -0.199 0.000 0.991 329 E CA 1.233 57.557 56.400 -0.126 0.000 0.799 329 E CB -0.086 29.547 29.700 -0.112 0.000 0.748 329 E HN 0.506 nan 8.360 nan 0.000 0.449 330 I N 0.794 121.180 120.570 -0.306 0.000 2.202 330 I HA -0.187 3.982 4.170 -0.000 0.000 0.242 330 I C 2.482 178.407 176.117 -0.321 0.000 1.091 330 I CA 1.197 62.209 61.300 -0.481 0.000 1.368 330 I CB -1.448 35.970 38.000 -0.969 0.000 1.058 330 I HN 0.139 nan 8.210 nan 0.000 0.410 331 A N 1.280 123.963 122.820 -0.229 0.000 1.883 331 A HA -0.200 4.119 4.320 -0.000 0.000 0.217 331 A C 1.853 179.379 177.584 -0.096 0.000 1.186 331 A CA 1.886 53.839 52.037 -0.139 0.000 0.624 331 A CB -0.602 18.340 19.000 -0.098 0.000 0.822 331 A HN 0.479 nan 8.150 nan 0.000 0.444 332 N N 0.348 118.992 118.700 -0.093 0.000 2.280 332 N HA 0.045 4.785 4.740 -0.000 0.000 0.192 332 N C 0.270 175.744 175.510 -0.060 0.000 1.109 332 N CA 0.460 53.474 53.050 -0.060 0.000 0.855 332 N CB 0.144 38.601 38.487 -0.049 0.000 0.974 332 N HN 0.872 nan 8.380 nan 0.000 0.482 333 E N 1.516 121.664 120.200 -0.086 0.000 2.280 333 E HA 0.360 4.709 4.350 -0.000 0.000 0.264 333 E C -2.532 174.034 176.600 -0.056 0.000 1.064 333 E CA -1.885 54.469 56.400 -0.076 0.000 0.900 333 E CB 0.611 30.249 29.700 -0.103 0.000 1.123 333 E HN -0.115 nan 8.360 nan 0.000 0.418 334 P HA -0.060 nan 4.420 nan 0.000 0.269 334 P C 0.668 177.946 177.300 -0.038 0.000 1.209 334 P CA -0.302 62.780 63.100 -0.029 0.000 0.776 334 P CB 0.781 32.465 31.700 -0.027 0.000 0.876 335 L N 3.844 125.055 121.223 -0.020 0.000 2.043 335 L HA -0.144 4.196 4.340 -0.000 0.000 0.212 335 L C 2.510 179.353 176.870 -0.045 0.000 1.075 335 L CA 2.734 57.561 54.840 -0.021 0.000 0.752 335 L CB -1.611 40.440 42.059 -0.013 0.000 0.891 335 L HN 0.605 nan 8.230 nan 0.000 0.432 336 G N -1.463 107.309 108.800 -0.046 0.000 2.442 336 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.219 336 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.219 336 G C 1.595 176.461 174.900 -0.057 0.000 1.141 336 G CA 0.869 45.938 45.100 -0.051 0.000 0.763 336 G HN 0.643 nan 8.290 nan 0.000 0.554 337 A N 0.268 123.054 122.820 -0.057 0.000 1.898 337 A HA 0.024 4.344 4.320 -0.000 0.000 0.216 337 A C 2.554 180.090 177.584 -0.080 0.000 1.181 337 A CA 2.373 54.372 52.037 -0.063 0.000 0.620 337 A CB -0.819 18.143 19.000 -0.064 0.000 0.819 337 A HN 0.300 nan 8.150 nan 0.000 0.442 338 T N 0.438 114.933 114.554 -0.098 0.000 2.737 338 T HA 0.008 4.358 4.350 -0.000 0.000 0.265 338 T C 2.243 176.883 174.700 -0.099 0.000 1.038 338 T CA 1.539 63.568 62.100 -0.119 0.000 1.144 338 T CB -0.509 68.274 68.868 -0.141 0.000 0.866 338 T HN 0.571 nan 8.240 nan 0.000 0.434 339 A N 1.488 124.253 122.820 -0.093 0.000 1.972 339 A HA -0.095 4.225 4.320 -0.000 0.000 0.219 339 A C 2.598 180.112 177.584 -0.118 0.000 1.169 339 A CA 1.863 53.835 52.037 -0.108 0.000 0.635 339 A CB -0.859 18.089 19.000 -0.088 0.000 0.810 339 A HN 0.433 nan 8.150 nan 0.000 0.446 340 S N -0.411 115.231 115.700 -0.096 0.000 2.368 340 S HA -0.166 4.304 4.470 -0.000 0.000 0.225 340 S C 2.029 176.590 174.600 -0.065 0.000 1.030 340 S CA 1.310 59.456 58.200 -0.089 0.000 0.999 340 S CB -0.325 62.835 63.200 -0.066 0.000 0.844 340 S HN 0.634 nan 8.310 nan 0.000 0.459 341 R N 0.862 121.334 120.500 -0.047 0.000 2.113 341 R HA -0.121 4.219 4.340 -0.000 0.000 0.244 341 R C 2.234 178.519 176.300 -0.025 0.000 1.142 341 R CA 1.478 57.590 56.100 0.020 0.000 0.953 341 R CB -0.759 29.577 30.300 0.060 0.000 0.860 341 R HN 0.380 nan 8.270 nan 0.000 0.438 342 L N -0.152 120.931 121.223 -0.233 0.000 2.005 342 L HA -0.128 4.212 4.340 -0.000 0.000 0.207 342 L C 2.684 179.511 176.870 -0.072 0.000 1.072 342 L CA 1.147 55.796 54.840 -0.318 0.000 0.744 342 L CB -0.461 41.373 42.059 -0.376 0.000 0.895 342 L HN 0.073 nan 8.230 nan 0.000 0.433 343 R N 1.049 121.487 120.500 -0.104 0.000 2.127 343 R HA -0.155 4.185 4.340 -0.000 0.000 0.238 343 R C 2.484 178.734 176.300 -0.083 0.000 1.134 343 R CA 1.857 57.881 56.100 -0.126 0.000 0.975 343 R CB -0.788 29.362 30.300 -0.250 0.000 0.865 343 R HN 0.506 nan 8.270 nan 0.000 0.447 344 S N -0.171 115.505 115.700 -0.040 0.000 2.419 344 S HA -0.079 4.391 4.470 -0.000 0.000 0.233 344 S C 1.406 176.027 174.600 0.034 0.000 1.016 344 S CA 0.999 59.196 58.200 -0.007 0.000 0.974 344 S CB -0.206 63.004 63.200 0.017 0.000 0.786 344 S HN 0.323 nan 8.310 nan 0.000 0.492 345 E N 1.112 121.365 120.200 0.087 0.000 2.481 345 E HA 0.184 4.534 4.350 -0.000 0.000 0.195 345 E C 1.457 178.086 176.600 0.047 0.000 1.047 345 E CA 0.191 56.639 56.400 0.080 0.000 0.867 345 E CB -0.216 29.556 29.700 0.121 0.000 0.858 345 E HN 0.615 nan 8.360 nan 0.000 0.513 346 L N 1.328 122.572 121.223 0.036 0.000 2.650 346 L HA 0.027 4.367 4.340 -0.000 0.000 0.235 346 L C 1.121 178.008 176.870 0.028 0.000 1.149 346 L CA -0.207 54.651 54.840 0.030 0.000 0.887 346 L CB -0.526 41.551 42.059 0.030 0.000 1.021 346 L HN -0.023 nan 8.230 nan 0.000 0.441 347 N N 0.630 119.344 118.700 0.022 0.000 2.301 347 N HA -0.107 4.633 4.740 -0.000 0.000 0.267 347 N C 0.887 176.412 175.510 0.026 0.000 1.304 347 N CA 0.269 53.333 53.050 0.024 0.000 0.851 347 N CB 1.100 39.600 38.487 0.022 0.000 1.070 347 N HN 0.054 nan 8.380 nan 0.000 0.483 348 S N 3.179 118.896 115.700 0.029 0.000 2.383 348 S HA -0.109 4.361 4.470 -0.000 0.000 0.227 348 S C 0.977 175.586 174.600 0.017 0.000 1.026 348 S CA 0.712 58.927 58.200 0.024 0.000 0.981 348 S CB 0.009 63.225 63.200 0.027 0.000 0.818 348 S HN 0.628 nan 8.310 nan 0.000 0.472 349 D N 1.026 121.436 120.400 0.017 0.000 2.117 349 D HA -0.062 4.578 4.640 -0.000 0.000 0.197 349 D C 2.062 178.370 176.300 0.014 0.000 0.987 349 D CA 0.833 54.841 54.000 0.013 0.000 0.829 349 D CB -0.188 40.621 40.800 0.015 0.000 0.961 349 D HN 0.256 nan 8.370 nan 0.000 0.460 350 R N 0.171 120.682 120.500 0.018 0.000 2.075 350 R HA -0.032 4.308 4.340 -0.000 0.000 0.232 350 R C 2.420 178.732 176.300 0.020 0.000 1.126 350 R CA 0.639 56.753 56.100 0.022 0.000 0.963 350 R CB -0.266 30.050 30.300 0.026 0.000 0.858 350 R HN 0.176 nan 8.270 nan 0.000 0.435 351 L N 0.177 121.409 121.223 0.017 0.000 2.017 351 L HA -0.183 4.157 4.340 -0.000 0.000 0.208 351 L C 2.843 179.716 176.870 0.005 0.000 1.073 351 L CA 1.482 56.329 54.840 0.013 0.000 0.745 351 L CB -0.474 41.593 42.059 0.013 0.000 0.894 351 L HN 0.227 nan 8.230 nan 0.000 0.432 352 R N -0.298 120.202 120.500 -0.000 0.000 2.080 352 R HA -0.234 4.106 4.340 -0.000 0.000 0.236 352 R C 2.469 178.757 176.300 -0.021 0.000 1.137 352 R CA 1.772 57.864 56.100 -0.013 0.000 0.943 352 R CB -0.296 29.996 30.300 -0.013 0.000 0.846 352 R HN 0.132 nan 8.270 nan 0.000 0.431 353 R N 1.138 121.631 120.500 -0.011 0.000 2.080 353 R HA -0.114 4.226 4.340 -0.000 0.000 0.236 353 R C 2.091 178.378 176.300 -0.023 0.000 1.137 353 R CA 1.810 57.901 56.100 -0.015 0.000 0.943 353 R CB -0.348 29.956 30.300 0.008 0.000 0.846 353 R HN 0.144 nan 8.270 nan 0.000 0.431 354 R N -1.026 119.476 120.500 0.003 0.000 2.096 354 R HA -0.066 4.274 4.340 -0.000 0.000 0.235 354 R C 2.171 178.471 176.300 0.000 0.000 1.127 354 R CA 1.924 58.035 56.100 0.019 0.000 0.968 354 R CB -0.375 29.956 30.300 0.052 0.000 0.861 354 R HN 0.298 nan 8.270 nan 0.000 0.440 355 T N 0.787 115.336 114.554 -0.009 0.000 2.809 355 T HA -0.099 4.251 4.350 -0.000 0.000 0.260 355 T C 1.771 176.442 174.700 -0.049 0.000 1.039 355 T CA 0.962 63.053 62.100 -0.013 0.000 1.141 355 T CB -0.027 68.834 68.868 -0.011 0.000 0.869 355 T HN 0.310 nan 8.240 nan 0.000 0.437 356 Q N 0.657 120.411 119.800 -0.078 0.000 2.119 356 Q HA 0.018 4.358 4.340 -0.000 0.000 0.201 356 Q C 2.700 178.565 176.000 -0.226 0.000 0.972 356 Q CA 1.258 56.987 55.803 -0.124 0.000 0.847 356 Q CB -0.283 28.387 28.738 -0.114 0.000 0.903 356 Q HN 0.528 nan 8.270 nan 0.000 0.433 357 A N 1.007 123.666 122.820 -0.268 0.000 1.902 357 A HA -0.182 4.138 4.320 -0.000 0.000 0.217 357 A C 2.056 179.456 177.584 -0.307 0.000 1.181 357 A CA 1.136 52.843 52.037 -0.550 0.000 0.623 357 A CB -0.617 18.199 19.000 -0.306 0.000 0.818 357 A HN 0.340 nan 8.150 nan 0.000 0.443 358 L N -0.162 121.014 121.223 -0.079 0.000 2.012 358 L HA -0.102 4.238 4.340 -0.000 0.000 0.210 358 L C 2.678 179.588 176.870 0.066 0.000 1.073 358 L CA 2.337 57.211 54.840 0.058 0.000 0.748 358 L CB -0.781 41.318 42.059 0.066 0.000 0.891 358 L HN 0.343 nan 8.230 nan 0.000 0.431 359 A N -1.755 121.059 122.820 -0.010 0.000 1.902 359 A HA -0.177 4.143 4.320 -0.000 0.000 0.217 359 A C 2.236 179.826 177.584 0.010 0.000 1.181 359 A CA 2.193 54.228 52.037 -0.004 0.000 0.623 359 A CB -1.168 17.806 19.000 -0.043 0.000 0.818 359 A HN 0.528 nan 8.150 nan 0.000 0.443 360 T N -1.264 113.251 114.554 -0.065 0.000 2.708 360 T HA -0.056 4.294 4.350 -0.000 0.000 0.266 360 T C 1.109 175.907 174.700 0.162 0.000 1.037 360 T CA 1.277 63.366 62.100 -0.019 0.000 1.146 360 T CB -0.453 68.294 68.868 -0.201 0.000 0.865 360 T HN 0.476 nan 8.240 nan 0.000 0.435 364 G N 0.573 109.340 108.800 -0.055 0.000 3.042 364 G HA2 0.237 4.197 3.960 -0.000 0.000 0.212 364 G HA3 0.237 4.197 3.960 -0.000 0.000 0.212 364 G C -0.399 174.407 174.900 -0.156 0.000 1.166 364 G CA 0.103 45.144 45.100 -0.099 0.000 0.767 364 G HN 0.163 nan 8.290 nan 0.000 0.546 365 L N 1.263 122.350 121.223 -0.226 0.000 2.277 365 L HA 0.490 4.830 4.340 -0.000 0.000 0.284 365 L C -1.531 175.235 176.870 -0.173 0.000 1.028 365 L CA -2.188 52.500 54.840 -0.254 0.000 0.835 365 L CB 2.177 43.965 42.059 -0.452 0.000 1.215 365 L HN -0.154 nan 8.230 nan 0.000 0.425 366 P HA -0.043 nan 4.420 nan 0.000 0.217 366 P C -0.385 176.869 177.300 -0.077 0.000 1.151 366 P CA 0.711 63.754 63.100 -0.096 0.000 0.828 366 P CB 0.232 31.888 31.700 -0.074 0.000 0.788 367 D N -0.001 120.355 120.400 -0.073 0.000 2.443 367 D HA 0.097 4.737 4.640 -0.000 0.000 0.221 367 D C 0.082 176.347 176.300 -0.059 0.000 1.097 367 D CA -0.258 53.711 54.000 -0.052 0.000 0.865 367 D CB 0.338 41.117 40.800 -0.034 0.000 1.034 367 D HN -0.062 nan 8.370 nan 0.000 0.511 368 K N 1.585 121.954 120.400 -0.051 0.000 2.520 368 K HA 0.123 4.443 4.320 -0.000 0.000 0.205 368 K C 1.453 178.049 176.600 -0.006 0.000 1.035 368 K CA -0.155 56.108 56.287 -0.041 0.000 1.188 368 K CB 0.446 32.920 32.500 -0.043 0.000 0.894 368 K HN 0.136 nan 8.250 nan 0.000 0.497 369 S N 0.424 116.123 115.700 -0.002 0.000 2.399 369 S HA -0.086 4.384 4.470 -0.000 0.000 0.231 369 S C 1.567 176.181 174.600 0.024 0.000 1.022 369 S CA 1.176 59.382 58.200 0.010 0.000 0.983 369 S CB 0.069 63.273 63.200 0.007 0.000 0.803 369 S HN 0.256 nan 8.310 nan 0.000 0.480 370 S N 0.533 116.255 115.700 0.037 0.000 2.575 370 S HA 0.205 4.675 4.470 -0.000 0.000 0.215 370 S C 0.266 174.906 174.600 0.067 0.000 0.966 370 S CA -0.130 58.100 58.200 0.050 0.000 0.911 370 S CB 0.383 63.618 63.200 0.058 0.000 0.780 370 S HN 0.155 nan 8.310 nan 0.000 0.514 371 V N 2.199 122.157 119.914 0.074 0.000 2.432 371 V HA 0.620 4.740 4.120 -0.000 0.000 0.275 371 V C 0.066 176.194 176.094 0.056 0.000 1.043 371 V CA -0.148 62.206 62.300 0.089 0.000 0.925 371 V CB 1.190 33.077 31.823 0.106 0.000 0.985 371 V HN 0.239 nan 8.190 nan 0.000 0.466 372 S N 3.952 119.684 115.700 0.054 0.000 2.535 372 S HA 0.447 4.917 4.470 -0.000 0.000 0.272 372 S C 0.363 174.999 174.600 0.060 0.000 1.149 372 S CA -0.718 57.508 58.200 0.045 0.000 0.888 372 S CB 1.519 64.743 63.200 0.041 0.000 1.110 372 S HN 0.546 nan 8.310 nan 0.000 0.463 373 L N 2.732 123.996 121.223 0.068 0.000 2.261 373 L HA -0.009 4.331 4.340 -0.000 0.000 0.216 373 L C 1.738 178.715 176.870 0.179 0.000 1.114 373 L CA 1.696 56.615 54.840 0.132 0.000 0.777 373 L CB -0.549 41.559 42.059 0.082 0.000 0.910 373 L HN 0.915 nan 8.230 nan 0.000 0.440 374 T N -5.051 109.564 114.554 0.101 0.000 3.331 374 T HA 0.429 4.779 4.350 -0.000 0.000 0.282 374 T C 1.329 176.060 174.700 0.053 0.000 1.010 374 T CA 0.224 62.382 62.100 0.097 0.000 0.928 374 T CB 0.762 69.676 68.868 0.076 0.000 1.154 374 T HN 0.130 nan 8.240 nan 0.000 0.516 375 A N 2.051 124.884 122.820 0.021 0.000 1.917 375 A HA -0.109 4.211 4.320 -0.000 0.000 0.219 375 A C 1.803 179.384 177.584 -0.005 0.000 1.182 375 A CA 1.751 53.791 52.037 0.004 0.000 0.633 375 A CB -0.450 18.542 19.000 -0.013 0.000 0.819 375 A HN 0.523 nan 8.150 nan 0.000 0.448 376 D N -0.798 119.590 120.400 -0.020 0.000 2.363 376 D HA 0.402 5.042 4.640 -0.000 0.000 0.214 376 D C 0.444 176.759 176.300 0.026 0.000 1.093 376 D CA 0.575 54.573 54.000 -0.004 0.000 0.837 376 D CB 0.046 40.841 40.800 -0.009 0.000 0.948 376 D HN 0.438 nan 8.370 nan 0.000 0.507 377 A N 1.039 123.878 122.820 0.032 0.000 2.440 377 A HA 0.235 4.555 4.320 -0.000 0.000 0.251 377 A C 0.386 177.987 177.584 0.027 0.000 1.089 377 A CA -0.219 51.838 52.037 0.034 0.000 0.779 377 A CB 0.267 19.288 19.000 0.035 0.000 1.022 377 A HN 0.001 nan 8.150 nan 0.000 0.492 378 N N 2.753 121.467 118.700 0.023 0.000 2.444 378 N HA 0.346 5.085 4.740 -0.000 0.000 0.262 378 N C -2.184 173.325 175.510 -0.000 0.000 0.974 378 N CA -2.248 50.809 53.050 0.012 0.000 0.933 378 N CB 1.735 40.234 38.487 0.020 0.000 1.137 378 N HN 0.132 nan 8.380 nan 0.000 0.498 379 P HA -0.148 nan 4.420 nan 0.000 0.216 379 P C 1.370 178.646 177.300 -0.041 0.000 1.150 379 P CA 1.098 64.174 63.100 -0.040 0.000 0.843 379 P CB 0.343 31.991 31.700 -0.086 0.000 0.787 380 S N -0.785 114.896 115.700 -0.031 0.000 2.382 380 S HA -0.117 4.352 4.470 -0.000 0.000 0.228 380 S C 1.782 176.379 174.600 -0.005 0.000 1.027 380 S CA 2.024 60.209 58.200 -0.024 0.000 0.991 380 S CB -0.626 62.564 63.200 -0.017 0.000 0.823 380 S HN 0.302 nan 8.310 nan 0.000 0.469 381 S N -1.117 114.593 115.700 0.017 0.000 2.649 381 S HA 0.417 4.886 4.470 -0.000 0.000 0.246 381 S C 0.569 175.222 174.600 0.087 0.000 1.057 381 S CA -0.469 57.764 58.200 0.055 0.000 1.051 381 S CB 0.323 63.562 63.200 0.064 0.000 1.018 381 S HN 0.260 nan 8.310 nan 0.000 0.569 382 S N 1.175 116.898 115.700 0.038 0.000 2.686 382 S HA 0.733 5.203 4.470 -0.000 0.000 0.270 382 S C -0.085 174.467 174.600 -0.079 0.000 1.194 382 S CA -0.498 57.703 58.200 0.001 0.000 0.990 382 S CB 0.523 63.710 63.200 -0.022 0.000 1.029 382 S HN 0.407 nan 8.310 nan 0.000 0.560 386 S N 2.620 118.058 115.700 -0.437 0.000 2.566 386 S HA 0.588 5.058 4.470 -0.000 0.000 0.324 386 S C -0.638 173.898 174.600 -0.107 0.000 1.081 386 S CA -0.141 57.960 58.200 -0.164 0.000 1.105 386 S CB 0.961 64.196 63.200 0.058 0.000 0.981 386 S HN 0.887 nan 8.310 nan 0.000 0.464 387 S N 5.230 120.921 115.700 -0.015 0.000 2.430 387 S HA 0.270 4.740 4.470 -0.000 0.000 0.282 387 S C 0.061 174.929 174.600 0.446 0.000 1.186 387 S CA -0.452 57.849 58.200 0.167 0.000 1.060 387 S CB -0.141 63.227 63.200 0.280 0.000 0.966 387 S HN 0.837 nan 8.310 nan 0.000 0.501 388 W N 3.891 125.304 121.300 0.188 0.000 3.325 388 W HA 0.374 5.034 4.660 -0.000 0.000 0.370 388 W C 1.801 178.364 176.519 0.073 0.000 1.169 388 W CA -0.835 56.580 57.345 0.117 0.000 1.874 388 W CB -1.527 27.985 29.460 0.087 0.000 1.076 388 W HN 0.905 nan 8.180 nan 0.000 0.684 389 A N 0.842 123.830 122.820 0.279 0.000 1.948 389 A HA -0.242 4.078 4.320 -0.000 0.000 0.220 389 A C 2.027 179.646 177.584 0.058 0.000 1.177 389 A CA 1.621 53.679 52.037 0.035 0.000 0.636 389 A CB -0.286 18.712 19.000 -0.004 0.000 0.815 389 A HN 0.270 nan 8.150 nan 0.000 0.449 390 K N -0.241 120.233 120.400 0.124 0.000 2.418 390 K HA 0.113 4.433 4.320 -0.000 0.000 0.195 390 K C 0.653 177.295 176.600 0.071 0.000 1.035 390 K CA 0.444 56.787 56.287 0.093 0.000 1.003 390 K CB -0.187 32.375 32.500 0.103 0.000 0.793 390 K HN 0.519 nan 8.250 nan 0.000 0.494 391 V N -0.608 119.348 119.914 0.071 0.000 2.740 391 V HA 0.202 4.322 4.120 -0.000 0.000 0.303 391 V C 0.870 176.974 176.094 0.017 0.000 1.054 391 V CA 0.045 62.360 62.300 0.025 0.000 1.106 391 V CB 1.300 33.094 31.823 -0.048 0.000 0.957 391 V HN 0.217 nan 8.190 nan 0.000 0.486 392 G N 2.440 111.244 108.800 0.007 0.000 3.383 392 G HA2 0.023 3.983 3.960 -0.000 0.000 0.251 392 G HA3 0.023 3.983 3.960 -0.000 0.000 0.251 392 G C 0.950 175.521 174.900 -0.548 0.000 1.203 392 G CA 0.574 45.622 45.100 -0.086 0.000 0.852 392 G HN 0.930 nan 8.290 nan 0.000 0.531 393 C N -0.786 118.214 119.300 -0.501 0.000 2.419 393 C HA -0.047 4.413 4.460 -0.000 0.000 0.283 393 C C 2.136 176.697 174.990 -0.716 0.000 1.373 393 C CA 0.266 58.803 59.018 -0.803 0.000 1.781 393 C CB -1.005 26.525 27.740 -0.350 0.000 1.886 393 C HN 0.802 nan 8.230 nan 0.000 0.520 394 W N 0.844 121.874 121.300 -0.451 0.000 2.632 394 W HA -0.045 4.614 4.660 -0.000 0.000 0.248 394 W C 2.140 178.475 176.519 -0.308 0.000 1.259 394 W CA 0.455 57.608 57.345 -0.319 0.000 1.288 394 W CB -0.191 29.131 29.460 -0.230 0.000 1.136 394 W HN 0.348 nan 8.180 nan 0.000 0.640 395 E N -1.308 118.724 120.200 -0.281 0.000 2.460 395 E HA 0.013 4.363 4.350 -0.000 0.000 0.200 395 E C -0.539 176.020 176.600 -0.067 0.000 1.011 395 E CA 0.299 56.605 56.400 -0.158 0.000 0.912 395 E CB -0.135 29.503 29.700 -0.103 0.000 0.953 395 E HN 0.150 nan 8.360 nan 0.000 0.494 396 Y N 1.386 121.615 120.300 -0.119 0.000 2.320 396 Y HA 0.189 4.739 4.550 -0.000 0.000 0.334 396 Y C 1.035 176.781 175.900 -0.257 0.000 1.055 396 Y CA -1.515 56.364 58.100 -0.368 0.000 1.143 396 Y CB 0.649 38.685 38.460 -0.706 0.000 1.193 396 Y HN -0.065 nan 8.280 nan 0.000 0.477 397 D N -0.538 119.763 120.400 -0.165 0.000 2.454 397 D HA 0.068 4.708 4.640 -0.000 0.000 0.219 397 D C 0.019 176.182 176.300 -0.228 0.000 1.081 397 D CA -0.091 53.908 54.000 -0.002 0.000 0.867 397 D CB -0.086 40.738 40.800 0.039 0.000 1.054 397 D HN 0.325 nan 8.370 nan 0.000 0.500 398 F N 0.327 120.045 119.950 -0.387 0.000 2.988 398 F HA -0.123 4.404 4.527 -0.000 0.000 0.287 398 F C 1.639 177.077 175.800 -0.602 0.000 0.781 398 F CA 0.582 58.142 58.000 -0.733 0.000 1.221 398 F CB -1.836 36.189 39.000 -1.625 0.000 1.392 398 F HN 0.319 nan 8.300 nan 0.000 0.425 399 G N -1.146 107.559 108.800 -0.158 0.000 2.180 399 G HA2 -0.393 3.567 3.960 -0.000 0.000 0.263 399 G HA3 -0.393 3.567 3.960 -0.000 0.000 0.263 399 G C 0.720 175.704 174.900 0.141 0.000 0.989 399 G CA 0.454 45.550 45.100 -0.008 0.000 0.692 399 G HN 0.429 nan 8.290 nan 0.000 0.526 400 F N 0.429 120.399 119.950 0.034 0.000 2.502 400 F HA 0.272 4.799 4.527 -0.000 0.000 0.298 400 F C 2.388 178.168 175.800 -0.035 0.000 1.111 400 F CA 0.843 58.826 58.000 -0.028 0.000 1.445 400 F CB -0.633 38.288 39.000 -0.131 0.000 1.081 400 F HN 0.914 nan 8.300 nan 0.000 0.558 401 G N 0.329 109.228 108.800 0.165 0.000 2.143 401 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.248 401 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.248 401 G C 0.863 175.820 174.900 0.095 0.000 0.991 401 G CA 0.478 45.636 45.100 0.097 0.000 0.689 401 G HN 0.434 nan 8.290 nan 0.000 0.522 402 L N 0.049 121.352 121.223 0.134 0.000 2.640 402 L HA 0.505 4.845 4.340 -0.000 0.000 0.230 402 L C 1.716 178.724 176.870 0.229 0.000 1.123 402 L CA 0.261 55.198 54.840 0.160 0.000 0.900 402 L CB -0.205 41.952 42.059 0.163 0.000 1.146 402 L HN 1.039 nan 8.230 nan 0.000 0.484 403 G N 0.980 109.898 108.800 0.198 0.000 2.693 403 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.226 403 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.226 403 G C -0.450 174.636 174.900 0.311 0.000 1.354 403 G CA -0.619 44.602 45.100 0.201 0.000 0.873 403 G HN 0.126 nan 8.290 nan 0.000 0.562 404 K N 1.368 121.907 120.400 0.231 0.000 2.126 404 K HA 0.559 4.879 4.320 -0.000 0.000 0.257 404 K C -2.047 174.623 176.600 0.117 0.000 1.007 404 K CA -1.065 55.350 56.287 0.214 0.000 0.928 404 K CB 0.336 32.912 32.500 0.127 0.000 1.013 404 K HN 0.376 nan 8.250 nan 0.000 0.473 405 P HA -0.073 nan 4.420 nan 0.000 0.265 405 P C -0.164 177.029 177.300 -0.178 0.000 1.187 405 P CA 0.328 63.086 63.100 -0.571 0.000 0.766 405 P CB 0.612 31.891 31.700 -0.702 0.000 0.820 406 E N 1.069 121.143 120.200 -0.210 0.000 2.230 406 E HA -0.017 4.333 4.350 -0.000 0.000 0.192 406 E C 0.039 176.488 176.600 -0.252 0.000 0.987 406 E CA 0.511 56.864 56.400 -0.078 0.000 0.841 406 E CB 0.295 29.985 29.700 -0.017 0.000 0.783 406 E HN 0.339 nan 8.360 nan 0.000 0.481 407 S N -0.625 114.723 115.700 -0.588 0.000 2.536 407 S HA 0.451 4.921 4.470 -0.000 0.000 0.271 407 S C -1.523 172.530 174.600 -0.912 0.000 1.134 407 S CA -0.815 56.909 58.200 -0.794 0.000 0.897 407 S CB 1.946 64.478 63.200 -1.114 0.000 1.094 407 S HN -0.057 nan 8.310 nan 0.000 0.473 408 V N 5.850 125.092 119.914 -1.120 0.000 2.380 408 V HA 0.664 4.784 4.120 -0.000 0.000 0.286 408 V C -0.600 175.150 176.094 -0.574 0.000 1.015 408 V CA -0.757 61.004 62.300 -0.898 0.000 0.834 408 V CB 1.361 32.407 31.823 -1.294 0.000 1.009 408 V HN 0.757 nan 8.190 nan 0.000 0.428 409 R N 2.904 123.100 120.500 -0.508 0.000 2.807 409 R HA 0.583 4.923 4.340 -0.000 0.000 0.276 409 R C -0.520 175.621 176.300 -0.266 0.000 0.979 409 R CA -0.952 54.849 56.100 -0.498 0.000 0.928 409 R CB 2.237 31.952 30.300 -0.976 0.000 1.191 409 R HN 0.550 nan 8.270 nan 0.000 0.471 410 R N 2.568 123.011 120.500 -0.094 0.000 2.229 410 R HA 0.342 4.681 4.340 -0.000 0.000 0.328 410 R C -2.255 173.995 176.300 -0.084 0.000 1.009 410 R CA -1.702 54.354 56.100 -0.072 0.000 0.864 410 R CB 0.910 31.035 30.300 -0.291 0.000 1.085 410 R HN 0.268 nan 8.270 nan 0.000 0.453 411 P HA -0.065 nan 4.420 nan 0.000 0.267 411 P C -0.733 176.535 177.300 -0.054 0.000 1.201 411 P CA 0.192 63.318 63.100 0.043 0.000 0.775 411 P CB 0.447 32.208 31.700 0.100 0.000 0.854 412 R N 2.581 123.034 120.500 -0.079 0.000 2.390 412 R HA 0.433 4.773 4.340 -0.000 0.000 0.291 412 R C -0.137 176.134 176.300 -0.049 0.000 1.070 412 R CA -0.140 55.797 56.100 -0.273 0.000 1.014 412 R CB -0.009 30.174 30.300 -0.194 0.000 1.007 412 R HN 0.487 nan 8.270 nan 0.000 0.466 413 F N 0.110 119.884 119.950 -0.293 0.000 2.900 413 F HA 0.541 5.068 4.527 -0.000 0.000 0.375 413 F C -0.476 175.444 175.800 0.200 0.000 1.258 413 F CA -1.528 56.461 58.000 -0.019 0.000 1.094 413 F CB 0.176 39.187 39.000 0.018 0.000 1.505 413 F HN 0.300 nan 8.300 nan 0.000 0.510 414 E N 1.773 122.242 120.200 0.449 0.000 2.481 414 E HA 0.166 4.515 4.350 -0.000 0.000 0.263 414 E C -2.465 174.400 176.600 0.442 0.000 0.992 414 E CA -1.022 55.608 56.400 0.383 0.000 0.938 414 E CB -0.253 29.687 29.700 0.399 0.000 0.933 414 E HN 0.237 nan 8.360 nan 0.000 0.453 415 P HA -0.035 nan 4.420 nan 0.000 0.264 415 P C -1.005 176.315 177.300 0.034 0.000 1.183 415 P CA 0.622 63.714 63.100 -0.013 0.000 0.763 415 P CB 0.241 31.907 31.700 -0.057 0.000 0.807 416 F N 1.688 121.426 119.950 -0.354 0.000 3.090 416 F HA 0.161 4.688 4.527 -0.000 0.000 0.381 416 F C 0.374 175.989 175.800 -0.309 0.000 1.231 416 F CA -0.769 57.136 58.000 -0.158 0.000 1.177 416 F CB 0.862 39.931 39.000 0.115 0.000 1.598 416 F HN 0.197 nan 8.300 nan 0.000 0.589 417 E N 2.813 122.904 120.200 -0.182 0.000 2.465 417 E HA 0.102 4.451 4.350 -0.000 0.000 0.260 417 E C 0.593 177.147 176.600 -0.076 0.000 0.980 417 E CA 1.242 57.539 56.400 -0.173 0.000 0.927 417 E CB 0.637 30.240 29.700 -0.162 0.000 0.934 417 E HN 0.894 nan 8.360 nan 0.000 0.459 418 S N 0.559 116.184 115.700 -0.124 0.000 2.765 418 S HA -0.224 4.246 4.470 -0.000 0.000 0.266 418 S C 0.080 174.611 174.600 -0.115 0.000 1.302 418 S CA 0.861 59.000 58.200 -0.103 0.000 1.274 418 S CB -1.236 61.923 63.200 -0.068 0.000 1.559 418 S HN 0.596 nan 8.310 nan 0.000 0.658 425 K N 2.371 122.733 120.400 -0.065 0.000 2.379 425 K HA 0.207 4.526 4.320 -0.000 0.000 0.284 425 K C 0.053 176.454 176.600 -0.331 0.000 1.044 425 K CA -0.420 55.694 56.287 -0.289 0.000 0.974 425 K CB 0.724 33.015 32.500 -0.348 0.000 0.962 425 K HN 0.410 nan 8.250 nan 0.000 0.474 426 K N 4.984 125.070 120.400 -0.524 0.000 2.436 426 K HA 0.011 4.331 4.320 -0.000 0.000 0.275 426 K C -1.876 174.285 176.600 -0.731 0.000 0.999 426 K CA -1.309 54.271 56.287 -1.178 0.000 0.980 426 K CB 0.752 32.686 32.500 -0.942 0.000 0.919 426 K HN 0.371 nan 8.250 nan 0.000 0.484 427 P HA -0.188 nan 4.420 nan 0.000 0.222 427 P C -0.103 177.045 177.300 -0.254 0.000 1.142 427 P CA 1.279 64.156 63.100 -0.372 0.000 0.788 427 P CB 0.095 31.614 31.700 -0.302 0.000 0.767 428 D N -2.559 117.672 120.400 -0.281 0.000 2.348 428 D HA 0.091 4.731 4.640 -0.000 0.000 0.211 428 D C 1.454 177.688 176.300 -0.112 0.000 0.998 428 D CA 0.794 54.693 54.000 -0.169 0.000 0.873 428 D CB -0.722 39.984 40.800 -0.156 0.000 0.925 428 D HN 0.196 nan 8.370 nan 0.000 0.524 429 G N 0.137 108.867 108.800 -0.117 0.000 2.184 429 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.206 429 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.206 429 G C -0.048 174.905 174.900 0.087 0.000 0.995 429 G CA 0.023 45.121 45.100 -0.004 0.000 0.651 429 G HN 0.550 nan 8.290 nan 0.000 0.511 430 E N 0.097 120.297 120.200 0.001 0.000 2.384 430 E HA 0.469 4.818 4.350 -0.000 0.000 0.266 430 E C -0.725 175.978 176.600 0.172 0.000 1.012 430 E CA -0.420 56.029 56.400 0.081 0.000 0.901 430 E CB 0.194 29.887 29.700 -0.012 0.000 0.967 430 E HN 0.057 nan 8.360 nan 0.000 0.435 431 F N 1.721 121.677 119.950 0.011 0.000 2.458 431 F HA 0.348 4.874 4.527 -0.000 0.000 0.330 431 F C 0.233 176.124 175.800 0.151 0.000 1.082 431 F CA -0.354 57.658 58.000 0.021 0.000 0.995 431 F CB 2.312 41.236 39.000 -0.127 0.000 1.170 431 F HN 0.243 nan 8.300 nan 0.000 0.478 432 T N 2.214 116.907 114.554 0.231 0.000 2.886 432 T HA 0.723 5.073 4.350 -0.000 0.000 0.292 432 T C -1.017 173.914 174.700 0.384 0.000 1.012 432 T CA -0.673 61.588 62.100 0.267 0.000 0.982 432 T CB 1.535 70.390 68.868 -0.021 0.000 1.018 432 T HN 0.675 nan 8.240 nan 0.000 0.451 433 A N 2.075 125.274 122.820 0.632 0.000 2.288 433 A HA 0.745 5.065 4.320 -0.000 0.000 0.320 433 A C 0.178 178.229 177.584 0.778 0.000 1.217 433 A CA -0.636 51.874 52.037 0.789 0.000 0.840 433 A CB 1.024 20.606 19.000 0.971 0.000 1.179 433 A HN 0.647 nan 8.150 nan 0.000 0.504 434 S N 2.464 118.592 115.700 0.713 0.000 2.438 434 S HA 0.637 5.107 4.470 -0.000 0.000 0.293 434 S C -0.477 174.574 174.600 0.751 0.000 1.141 434 S CA -0.351 58.320 58.200 0.786 0.000 1.080 434 S CB -0.364 63.231 63.200 0.659 0.000 0.978 434 S HN 0.493 nan 8.310 nan 0.000 0.479 435 I N 3.469 124.470 120.570 0.717 0.000 2.498 435 I HA 0.357 4.527 4.170 -0.000 0.000 0.290 435 I C -0.207 175.989 176.117 0.131 0.000 1.032 435 I CA -0.562 61.004 61.300 0.443 0.000 1.073 435 I CB 2.227 40.521 38.000 0.490 0.000 1.251 435 I HN 0.479 nan 8.210 nan 0.000 0.426 436 S N 7.141 122.614 115.700 -0.379 0.000 2.478 436 S HA 0.830 5.300 4.470 -0.000 0.000 0.312 436 S C -0.932 173.442 174.600 -0.376 0.000 1.094 436 S CA -0.392 57.344 58.200 -0.774 0.000 1.081 436 S CB 0.618 62.757 63.200 -1.769 0.000 1.007 436 S HN 0.457 nan 8.310 nan 0.000 0.475 437 L N 4.069 125.137 121.223 -0.259 0.000 2.465 437 L HA 0.577 4.917 4.340 -0.000 0.000 0.257 437 L C -0.061 176.725 176.870 -0.140 0.000 0.988 437 L CA -1.170 53.571 54.840 -0.164 0.000 0.827 437 L CB 2.284 44.277 42.059 -0.110 0.000 1.397 437 L HN 0.726 nan 8.230 nan 0.000 0.410 438 R N -0.270 120.161 120.500 -0.117 0.000 2.679 438 R HA 0.061 4.401 4.340 -0.000 0.000 0.268 438 R C -0.167 176.093 176.300 -0.067 0.000 1.044 438 R CA -0.388 55.658 56.100 -0.090 0.000 1.105 438 R CB 0.530 30.783 30.300 -0.079 0.000 0.989 438 R HN 0.513 nan 8.270 nan 0.000 0.447 439 D N 1.637 122.006 120.400 -0.051 0.000 2.133 439 D HA -0.276 4.364 4.640 -0.000 0.000 0.192 439 D C 1.756 178.034 176.300 -0.038 0.000 1.001 439 D CA 2.453 56.432 54.000 -0.036 0.000 0.844 439 D CB -0.143 40.641 40.800 -0.027 0.000 0.944 439 D HN 0.842 nan 8.370 nan 0.000 0.447 440 E N 0.718 120.894 120.200 -0.041 0.000 2.150 440 E HA -0.112 4.238 4.350 -0.000 0.000 0.193 440 E C 0.335 176.903 176.600 -0.053 0.000 0.985 440 E CA 0.533 56.908 56.400 -0.041 0.000 0.814 440 E CB -0.076 29.602 29.700 -0.036 0.000 0.752 440 E HN 0.133 nan 8.360 nan 0.000 0.466 444 R N 0.666 121.132 120.500 -0.058 0.000 2.115 444 R HA 0.089 4.429 4.340 -0.000 0.000 0.226 444 R C 2.227 178.473 176.300 -0.089 0.000 1.100 444 R CA 1.306 57.370 56.100 -0.059 0.000 0.980 444 R CB -0.105 30.159 30.300 -0.061 0.000 0.875 444 R HN 0.124 nan 8.270 nan 0.000 0.445 445 L N 1.601 122.721 121.223 -0.172 0.000 2.005 445 L HA -0.126 4.214 4.340 -0.000 0.000 0.207 445 L C 1.829 178.582 176.870 -0.195 0.000 1.072 445 L CA 1.837 56.456 54.840 -0.369 0.000 0.744 445 L CB -0.237 41.423 42.059 -0.664 0.000 0.895 445 L HN -0.080 nan 8.230 nan 0.000 0.433 446 K N -0.657 119.738 120.400 -0.009 0.000 2.103 446 K HA -0.117 4.203 4.320 -0.000 0.000 0.207 446 K C 1.799 178.498 176.600 0.166 0.000 1.048 446 K CA 1.375 57.777 56.287 0.191 0.000 0.930 446 K CB -0.338 32.188 32.500 0.044 0.000 0.716 446 K HN 0.451 nan 8.250 nan 0.000 0.444 447 A N 0.997 123.863 122.820 0.077 0.000 2.251 447 A HA -0.047 4.273 4.320 -0.000 0.000 0.209 447 A C 0.369 178.014 177.584 0.101 0.000 1.187 447 A CA 0.006 52.088 52.037 0.075 0.000 0.823 447 A CB -0.047 18.971 19.000 0.031 0.000 0.846 447 A HN 0.193 nan 8.150 nan 0.000 0.486 448 D N 0.171 120.650 120.400 0.131 0.000 2.383 448 D HA 0.321 4.961 4.640 -0.000 0.000 0.252 448 D C 1.316 177.746 176.300 0.217 0.000 1.166 448 D CA 0.742 54.834 54.000 0.152 0.000 0.879 448 D CB 1.057 41.941 40.800 0.141 0.000 1.164 448 D HN 0.370 nan 8.370 nan 0.000 0.462 449 E N 3.594 123.888 120.200 0.156 0.000 2.077 449 E HA -0.230 4.120 4.350 -0.000 0.000 0.193 449 E C 1.669 178.374 176.600 0.175 0.000 0.989 449 E CA 1.550 58.033 56.400 0.138 0.000 0.800 449 E CB -0.501 29.253 29.700 0.090 0.000 0.746 449 E HN 0.804 nan 8.360 nan 0.000 0.452 450 E N -1.096 119.246 120.200 0.236 0.000 2.107 450 E HA -0.123 4.227 4.350 -0.000 0.000 0.191 450 E C 2.057 178.990 176.600 0.555 0.000 0.982 450 E CA 0.766 57.368 56.400 0.338 0.000 0.809 450 E CB -0.279 29.634 29.700 0.355 0.000 0.756 450 E HN 0.774 nan 8.360 nan 0.000 0.459 451 W N 1.838 123.340 121.300 0.336 0.000 2.333 451 W HA -0.208 4.452 4.660 -0.000 0.000 0.316 451 W C 2.097 178.833 176.519 0.362 0.000 1.215 451 W CA 2.506 60.090 57.345 0.398 0.000 1.278 451 W CB -0.590 28.945 29.460 0.124 0.000 1.154 451 W HN 0.165 nan 8.180 nan 0.000 0.486 452 T N -0.809 113.899 114.554 0.257 0.000 3.007 452 T HA -0.146 4.203 4.350 -0.000 0.000 0.270 452 T C 1.858 176.531 174.700 -0.045 0.000 1.107 452 T CA 1.693 63.843 62.100 0.084 0.000 1.118 452 T CB -0.494 68.481 68.868 0.178 0.000 0.889 452 T HN 0.057 nan 8.240 nan 0.000 0.506 453 K N 0.171 120.520 120.400 -0.085 0.000 2.152 453 K HA -0.081 4.238 4.320 -0.000 0.000 0.206 453 K C 1.520 177.776 176.600 -0.572 0.000 1.048 453 K CA 1.291 57.361 56.287 -0.361 0.000 0.933 453 K CB -0.813 31.378 32.500 -0.515 0.000 0.721 453 K HN 0.850 nan 8.250 nan 0.000 0.447 454 Y N -1.480 118.742 120.300 -0.130 0.000 2.535 454 Y HA 0.522 5.072 4.550 -0.000 0.000 0.264 454 Y C 0.951 176.666 175.900 -0.309 0.000 1.087 454 Y CA -0.038 57.951 58.100 -0.185 0.000 1.285 454 Y CB 0.460 38.737 38.460 -0.305 0.000 1.200 454 Y HN 0.223 nan 8.280 nan 0.000 0.514 455 A N 1.257 123.817 122.820 -0.433 0.000 2.288 455 A HA 0.529 4.849 4.320 -0.000 0.000 0.320 455 A C -0.559 176.812 177.584 -0.356 0.000 1.217 455 A CA -0.687 50.800 52.037 -0.916 0.000 0.840 455 A CB 0.598 18.602 19.000 -1.660 0.000 1.179 455 A HN 0.151 nan 8.150 nan 0.000 0.504 456 K N 2.632 122.891 120.400 -0.234 0.000 2.240 456 K HA 0.332 4.652 4.320 -0.000 0.000 0.271 456 K C -1.189 175.515 176.600 0.174 0.000 1.018 456 K CA -0.475 55.827 56.287 0.025 0.000 0.874 456 K CB 0.536 33.022 32.500 -0.024 0.000 1.098 456 K HN 0.678 nan 8.250 nan 0.000 0.458 457 Y N 6.531 126.928 120.300 0.162 0.000 2.496 457 Y HA 0.027 4.577 4.550 -0.000 0.000 0.334 457 Y C 0.404 176.261 175.900 -0.071 0.000 1.080 457 Y CA 0.041 58.114 58.100 -0.044 0.000 1.355 457 Y CB 0.468 38.966 38.460 0.063 0.000 1.193 457 Y HN 0.628 nan 8.280 nan 0.000 0.523 458 I N 4.359 124.496 120.570 -0.723 0.000 3.039 458 I HA 0.258 4.428 4.170 -0.000 0.000 0.270 458 I C 1.352 177.043 176.117 -0.710 0.000 1.150 458 I CA 1.397 62.431 61.300 -0.442 0.000 1.448 458 I CB -1.080 36.871 38.000 -0.081 0.000 1.197 458 I HN 0.884 nan 8.210 nan 0.000 0.450 459 G N 0.000 108.124 108.800 -1.126 0.000 5.446 459 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 459 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 459 G CA 0.000 44.662 45.100 -0.730 0.000 0.502 459 G HN 0.000 nan 8.290 nan 0.000 0.925