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 2qby_1_A DATA FIRST_RESID 17 DATA SEQUENCE IFINREYLLP DYIPDELPHR EDQIRKIASI LAPLYREEKP NNIFIYGLTG DATA SEQUENCE TGKTAVVKFV LSKLHKKFLG KFKHVYINTR QIDTPYRVLA DLLESLDVKV DATA SEQUENCE PFTGLSIAEL YRRLVKAVRD YGSQVVIVLD EIDAFVKKYN DDILYKLSRI DATA SEQUENCE NSEVNXXKIS FIGITNDVKF VDLLDPRVKS SLSEEEIIFP PYNAEELEDI DATA SEQUENCE LTKRAQMAFK PGVLPDNVIK LCAALAAREH GDARRALDLL RVSGEIAERM DATA SEQUENCE KDTKVKEEYV YMAKEEIERD RVRDIILTLP FHSKLVLMAV VSISXXXXXV DATA SEQUENCE STTGAVYETY LNICKKLGVE AVTQRRVSDI INELDMVGIL TAKVVNRGRY DATA SEQUENCE GKTKEIGLAV DKNIIVRSLI ESD 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 17 I HA 0.000 nan 4.170 nan 0.000 0.288 17 I C 0.000 175.956 176.117 -0.268 0.000 1.063 17 I CA 0.000 61.205 61.300 -0.158 0.000 1.566 17 I CB 0.000 37.861 38.000 -0.232 0.000 1.214 18 F N 0.798 120.667 119.950 -0.135 0.000 2.461 18 F HA 0.567 5.093 4.527 -0.001 0.000 0.332 18 F C 0.957 176.698 175.800 -0.099 0.000 1.073 18 F CA -0.299 57.577 58.000 -0.207 0.000 1.017 18 F CB 1.330 40.172 39.000 -0.264 0.000 1.301 18 F HN -0.135 nan 8.300 nan 0.000 0.492 19 I N 0.973 121.657 120.570 0.189 0.000 4.779 19 I HA 0.240 4.409 4.170 -0.001 0.000 0.339 19 I C -0.859 175.296 176.117 0.063 0.000 1.293 19 I CA 0.475 61.836 61.300 0.101 0.000 1.324 19 I CB -0.457 37.596 38.000 0.088 0.000 1.424 19 I HN 0.528 nan 8.210 nan 0.000 0.489 20 N N 0.426 119.148 118.700 0.037 0.000 2.812 20 N HA 0.221 4.960 4.740 -0.001 0.000 0.262 20 N C 0.504 175.839 175.510 -0.292 0.000 1.241 20 N CA -0.131 52.869 53.050 -0.084 0.000 0.854 20 N CB 1.009 39.503 38.487 0.013 0.000 1.506 20 N HN -0.043 nan 8.380 nan 0.000 0.576 21 R N 1.505 121.637 120.500 -0.613 0.000 2.189 21 R HA 0.056 4.396 4.340 -0.001 0.000 0.218 21 R C 0.967 176.976 176.300 -0.485 0.000 1.074 21 R CA 0.818 56.347 56.100 -0.952 0.000 0.991 21 R CB 0.223 29.892 30.300 -1.051 0.000 0.883 21 R HN 0.563 nan 8.270 nan 0.000 0.457 22 E N 0.378 120.355 120.200 -0.373 0.000 2.219 22 E HA -0.203 4.146 4.350 -0.001 0.000 0.198 22 E C 0.673 177.067 176.600 -0.343 0.000 0.998 22 E CA 1.002 57.212 56.400 -0.316 0.000 0.818 22 E CB -0.108 29.405 29.700 -0.312 0.000 0.741 22 E HN 0.417 nan 8.360 nan 0.000 0.477 23 Y N -0.318 119.768 120.300 -0.356 0.000 2.619 23 Y HA -0.016 4.533 4.550 -0.001 0.000 0.308 23 Y C 1.422 177.133 175.900 -0.314 0.000 1.192 23 Y CA 0.654 58.438 58.100 -0.525 0.000 1.319 23 Y CB 0.168 38.340 38.460 -0.479 0.000 1.030 23 Y HN 0.035 nan 8.280 nan 0.000 0.517 24 L N -1.191 119.969 121.223 -0.106 0.000 3.174 24 L HA 0.204 4.543 4.340 -0.001 0.000 0.283 24 L C -0.159 176.687 176.870 -0.039 0.000 1.187 24 L CA -0.009 54.799 54.840 -0.052 0.000 1.018 24 L CB 0.464 42.467 42.059 -0.094 0.000 1.433 24 L HN -0.072 nan 8.230 nan 0.000 0.593 25 L N 1.259 122.450 121.223 -0.053 0.000 2.397 25 L HA 0.188 4.527 4.340 -0.001 0.000 0.271 25 L C -1.527 175.358 176.870 0.025 0.000 1.148 25 L CA -1.553 53.271 54.840 -0.027 0.000 0.825 25 L CB 0.056 42.087 42.059 -0.046 0.000 1.117 25 L HN -0.185 nan 8.230 nan 0.000 0.456 26 P HA 0.000 nan 4.420 nan 0.000 0.263 26 P C -0.245 177.076 177.300 0.034 0.000 1.386 26 P CA 0.502 63.623 63.100 0.036 0.000 0.797 26 P CB 0.127 31.845 31.700 0.029 0.000 1.381 27 D N -1.477 118.947 120.400 0.040 0.000 2.805 27 D HA -0.020 4.619 4.640 -0.001 0.000 0.271 27 D C 0.616 176.944 176.300 0.046 0.000 1.166 27 D CA 0.070 54.086 54.000 0.026 0.000 1.004 27 D CB -1.085 39.724 40.800 0.015 0.000 1.136 27 D HN 0.112 nan 8.370 nan 0.000 0.444 28 Y N 1.567 121.839 120.300 -0.047 0.000 3.073 28 Y HA -0.076 4.473 4.550 -0.002 0.000 0.343 28 Y C -0.161 175.730 175.900 -0.015 0.000 1.274 28 Y CA 0.568 58.645 58.100 -0.039 0.000 1.554 28 Y CB 0.150 38.587 38.460 -0.039 0.000 1.250 28 Y HN -0.088 nan 8.280 nan 0.000 0.622 29 I N 8.512 128.632 120.570 -0.751 0.000 2.439 29 I HA 0.338 4.508 4.170 -0.001 0.000 0.285 29 I C -2.256 173.418 176.117 -0.739 0.000 1.021 29 I CA -2.075 58.926 61.300 -0.499 0.000 1.091 29 I CB 1.559 39.392 38.000 -0.279 0.000 1.242 29 I HN 0.524 nan 8.210 nan 0.000 0.439 30 P HA 0.256 nan 4.420 nan 0.000 0.276 30 P C -0.183 177.019 177.300 -0.162 0.000 1.261 30 P CA -0.348 62.710 63.100 -0.069 0.000 0.800 30 P CB 0.965 32.688 31.700 0.038 0.000 1.066 31 D N -0.802 119.571 120.400 -0.045 0.000 2.144 31 D HA -0.050 4.590 4.640 -0.001 0.000 0.200 31 D C 0.081 176.304 176.300 -0.128 0.000 0.978 31 D CA 1.482 55.460 54.000 -0.037 0.000 0.833 31 D CB 0.218 41.029 40.800 0.019 0.000 0.961 31 D HN 0.467 nan 8.370 nan 0.000 0.470 32 E N -0.767 119.322 120.200 -0.184 0.000 2.356 32 E HA 0.441 4.790 4.350 -0.001 0.000 0.275 32 E C -0.897 175.544 176.600 -0.265 0.000 0.904 32 E CA -0.554 55.710 56.400 -0.226 0.000 0.757 32 E CB 2.519 32.163 29.700 -0.094 0.000 1.232 32 E HN -0.119 nan 8.360 nan 0.000 0.442 33 L N 3.151 124.203 121.223 -0.286 0.000 2.435 33 L HA 0.366 4.705 4.340 -0.001 0.000 0.253 33 L C -2.368 174.468 176.870 -0.057 0.000 1.087 33 L CA -2.031 52.705 54.840 -0.172 0.000 0.950 33 L CB 0.485 42.424 42.059 -0.200 0.000 1.304 33 L HN 0.174 nan 8.230 nan 0.000 0.453 34 P HA -0.091 nan 4.420 nan 0.000 0.259 34 P C 0.210 177.568 177.300 0.096 0.000 1.163 34 P CA 0.825 63.888 63.100 -0.060 0.000 0.760 34 P CB 0.072 31.816 31.700 0.073 0.000 0.762 35 H N 0.884 119.968 119.070 0.025 0.000 3.642 35 H HA -0.140 4.415 4.556 -0.001 0.000 0.185 35 H C 0.481 175.813 175.328 0.008 0.000 0.992 35 H CA 0.552 56.627 56.048 0.046 0.000 1.216 35 H CB -0.954 28.885 29.762 0.128 0.000 1.055 35 H HN 0.474 nan 8.280 nan 0.000 0.351 36 R N 2.041 122.582 120.500 0.068 0.000 2.893 36 R HA 0.096 4.435 4.340 -0.001 0.000 0.317 36 R C 1.165 177.432 176.300 -0.054 0.000 1.239 36 R CA -0.016 56.050 56.100 -0.056 0.000 1.128 36 R CB 0.290 30.566 30.300 -0.039 0.000 1.377 36 R HN 0.482 nan 8.270 nan 0.000 0.583 37 E N 0.230 120.403 120.200 -0.045 0.000 2.112 37 E HA -0.111 4.238 4.350 -0.001 0.000 0.190 37 E C 0.513 177.093 176.600 -0.033 0.000 0.979 37 E CA 0.877 57.258 56.400 -0.030 0.000 0.814 37 E CB 0.274 29.948 29.700 -0.043 0.000 0.762 37 E HN 0.199 nan 8.360 nan 0.000 0.460 38 D N 1.061 121.426 120.400 -0.059 0.000 2.162 38 D HA -0.085 4.554 4.640 -0.001 0.000 0.203 38 D C 1.988 178.246 176.300 -0.070 0.000 0.967 38 D CA 0.795 54.761 54.000 -0.057 0.000 0.840 38 D CB -0.108 40.653 40.800 -0.066 0.000 0.972 38 D HN 0.048 nan 8.370 nan 0.000 0.482 39 Q N 0.163 119.879 119.800 -0.141 0.000 2.119 39 Q HA 0.032 4.372 4.340 -0.001 0.000 0.201 39 Q C 2.279 178.273 176.000 -0.010 0.000 0.972 39 Q CA 0.638 56.343 55.803 -0.162 0.000 0.847 39 Q CB -0.107 28.303 28.738 -0.546 0.000 0.903 39 Q HN 0.350 nan 8.270 nan 0.000 0.433 40 I N -0.264 120.312 120.570 0.010 0.000 2.202 40 I HA -0.271 3.898 4.170 -0.001 0.000 0.242 40 I C 2.456 178.591 176.117 0.029 0.000 1.091 40 I CA 0.950 62.288 61.300 0.063 0.000 1.368 40 I CB -0.264 37.803 38.000 0.112 0.000 1.058 40 I HN 0.157 nan 8.210 nan 0.000 0.410 41 R N 1.465 121.974 120.500 0.015 0.000 2.132 41 R HA -0.300 4.039 4.340 -0.001 0.000 0.233 41 R C 2.352 178.661 176.300 0.015 0.000 1.125 41 R CA 2.402 58.507 56.100 0.009 0.000 0.914 41 R CB -0.311 29.991 30.300 0.002 0.000 0.845 41 R HN 0.115 nan 8.270 nan 0.000 0.431 42 K N -0.118 120.293 120.400 0.019 0.000 2.218 42 K HA -0.156 4.163 4.320 -0.001 0.000 0.205 42 K C 1.889 178.518 176.600 0.048 0.000 1.046 42 K CA 1.595 57.903 56.287 0.034 0.000 0.933 42 K CB -0.035 32.486 32.500 0.035 0.000 0.728 42 K HN 0.277 nan 8.250 nan 0.000 0.454 43 I N -0.516 120.084 120.570 0.050 0.000 2.368 43 I HA -0.094 4.075 4.170 -0.001 0.000 0.238 43 I C 2.149 178.279 176.117 0.022 0.000 1.076 43 I CA 0.789 62.121 61.300 0.054 0.000 1.397 43 I CB -0.234 37.809 38.000 0.071 0.000 1.141 43 I HN 0.126 nan 8.210 nan 0.000 0.430 44 A N 0.342 123.156 122.820 -0.010 0.000 2.131 44 A HA -0.208 4.111 4.320 -0.001 0.000 0.220 44 A C 2.400 179.983 177.584 -0.002 0.000 1.158 44 A CA 1.998 54.007 52.037 -0.046 0.000 0.665 44 A CB -0.736 18.210 19.000 -0.089 0.000 0.795 44 A HN 0.542 nan 8.150 nan 0.000 0.460 45 S N -0.983 114.728 115.700 0.018 0.000 2.414 45 S HA 0.061 4.530 4.470 -0.001 0.000 0.227 45 S C 0.925 175.553 174.600 0.046 0.000 1.022 45 S CA 0.656 58.876 58.200 0.033 0.000 0.958 45 S CB -0.118 63.100 63.200 0.030 0.000 0.797 45 S HN 0.210 nan 8.310 nan 0.000 0.493 46 I N 1.842 122.441 120.570 0.048 0.000 3.555 46 I HA 0.495 4.664 4.170 -0.001 0.000 0.343 46 I C 0.305 176.462 176.117 0.066 0.000 1.426 46 I CA -0.029 61.308 61.300 0.061 0.000 1.157 46 I CB -0.117 37.925 38.000 0.069 0.000 1.526 46 I HN 0.443 nan 8.210 nan 0.000 0.461 47 L N -0.200 121.060 121.223 0.062 0.000 4.478 47 L HA 0.149 4.488 4.340 -0.001 0.000 0.444 47 L C 2.077 179.003 176.870 0.094 0.000 1.013 47 L CA 0.400 55.276 54.840 0.060 0.000 1.688 47 L CB 0.212 42.277 42.059 0.010 0.000 1.834 47 L HN 0.206 nan 8.230 nan 0.000 0.629 48 A N 1.587 124.476 122.820 0.116 0.000 1.903 48 A HA -0.165 4.154 4.320 -0.001 0.000 0.219 48 A C -0.526 177.163 177.584 0.175 0.000 1.191 48 A CA 2.127 54.275 52.037 0.186 0.000 0.638 48 A CB -1.654 17.416 19.000 0.117 0.000 0.823 48 A HN 0.278 nan 8.150 nan 0.000 0.451 49 P HA -0.172 nan 4.420 nan 0.000 0.218 49 P C 1.225 178.581 177.300 0.093 0.000 1.146 49 P CA 0.892 64.039 63.100 0.078 0.000 0.820 49 P CB -0.240 31.500 31.700 0.066 0.000 0.778 50 L N -2.733 118.586 121.223 0.160 0.000 2.263 50 L HA -0.231 4.109 4.340 -0.001 0.000 0.216 50 L C 2.415 179.381 176.870 0.160 0.000 1.111 50 L CA 1.240 56.187 54.840 0.177 0.000 0.773 50 L CB -0.867 41.264 42.059 0.119 0.000 0.906 50 L HN 0.029 nan 8.230 nan 0.000 0.439 51 Y N 1.467 121.660 120.300 -0.179 0.000 2.314 51 Y HA -0.157 4.392 4.550 -0.001 0.000 0.293 51 Y C 1.980 177.697 175.900 -0.305 0.000 1.129 51 Y CA 1.191 58.920 58.100 -0.619 0.000 1.201 51 Y CB -0.096 37.705 38.460 -1.099 0.000 0.999 51 Y HN 0.119 nan 8.280 nan 0.000 0.541 52 R N 0.936 121.290 120.500 -0.243 0.000 2.466 52 R HA 0.192 4.531 4.340 -0.001 0.000 0.279 52 R C -0.504 175.725 176.300 -0.118 0.000 0.976 52 R CA 0.274 56.220 56.100 -0.257 0.000 1.081 52 R CB -0.643 29.529 30.300 -0.214 0.000 1.215 52 R HN 0.149 nan 8.270 nan 0.000 0.546 53 E N 1.179 121.349 120.200 -0.050 0.000 2.313 53 E HA -0.248 4.101 4.350 -0.001 0.000 0.190 53 E C -0.805 175.801 176.600 0.010 0.000 1.406 53 E CA 0.760 57.163 56.400 0.004 0.000 0.668 53 E CB -1.207 28.485 29.700 -0.014 0.000 1.135 53 E HN 0.635 nan 8.360 nan 0.000 0.375 54 E N 1.830 122.050 120.200 0.032 0.000 2.294 54 E HA 0.171 4.521 4.350 -0.001 0.000 0.272 54 E C -0.522 176.112 176.600 0.057 0.000 0.896 54 E CA -0.960 55.459 56.400 0.032 0.000 0.802 54 E CB 1.106 30.814 29.700 0.014 0.000 1.267 54 E HN 0.012 nan 8.360 nan 0.000 0.406 55 K N 5.187 125.621 120.400 0.057 0.000 2.440 55 K HA 0.049 4.368 4.320 -0.001 0.000 0.275 55 K C -2.213 174.430 176.600 0.072 0.000 1.082 55 K CA -0.592 55.735 56.287 0.067 0.000 1.135 55 K CB 0.253 32.788 32.500 0.058 0.000 0.864 55 K HN 0.426 nan 8.250 nan 0.000 0.479 56 P HA 0.105 nan 4.420 nan 0.000 0.288 56 P C -0.474 176.880 177.300 0.090 0.000 1.291 56 P CA -0.440 62.712 63.100 0.088 0.000 0.766 56 P CB 0.446 32.205 31.700 0.100 0.000 1.242 57 N N 0.536 119.292 118.700 0.094 0.000 2.498 57 N HA 0.182 4.921 4.740 -0.001 0.000 0.287 57 N C -0.282 175.308 175.510 0.132 0.000 1.097 57 N CA -0.251 52.862 53.050 0.105 0.000 0.973 57 N CB -0.226 38.318 38.487 0.095 0.000 1.153 57 N HN 0.243 nan 8.380 nan 0.000 0.472 58 N N 1.315 120.110 118.700 0.158 0.000 2.483 58 N HA 0.159 4.898 4.740 -0.001 0.000 0.264 58 N C -0.149 175.483 175.510 0.204 0.000 1.197 58 N CA 0.218 53.393 53.050 0.208 0.000 0.927 58 N CB 0.678 39.309 38.487 0.242 0.000 1.065 58 N HN 0.416 nan 8.380 nan 0.000 0.461 59 I N 0.822 121.527 120.570 0.224 0.000 2.648 59 I HA 0.449 4.618 4.170 -0.001 0.000 0.304 59 I C -0.510 175.796 176.117 0.315 0.000 1.009 59 I CA -0.959 60.479 61.300 0.230 0.000 1.114 59 I CB 1.391 39.495 38.000 0.172 0.000 1.293 59 I HN 0.245 nan 8.210 nan 0.000 0.449 60 F N 6.171 126.213 119.950 0.153 0.000 2.577 60 F HA 0.617 5.143 4.527 -0.002 0.000 0.344 60 F C -1.033 174.890 175.800 0.204 0.000 1.145 60 F CA -0.646 57.462 58.000 0.180 0.000 0.996 60 F CB 0.853 39.968 39.000 0.193 0.000 1.248 60 F HN 0.206 nan 8.300 nan 0.000 0.447 61 I N 7.768 128.133 120.570 -0.342 0.000 2.336 61 I HA 0.321 4.490 4.170 -0.001 0.000 0.292 61 I C -1.055 174.804 176.117 -0.429 0.000 0.991 61 I CA -0.990 60.110 61.300 -0.334 0.000 1.227 61 I CB 0.931 38.722 38.000 -0.347 0.000 1.366 61 I HN 0.534 nan 8.210 nan 0.000 0.466 62 Y N 3.774 123.854 120.300 -0.367 0.000 2.536 62 Y HA 0.995 5.544 4.550 -0.001 0.000 0.347 62 Y C -0.137 175.705 175.900 -0.096 0.000 1.000 62 Y CA -1.454 56.496 58.100 -0.250 0.000 1.051 62 Y CB 1.850 40.231 38.460 -0.132 0.000 1.259 62 Y HN 0.699 nan 8.280 nan 0.000 0.468 63 G N 1.541 110.353 108.800 0.020 0.000 2.355 63 G HA2 0.298 4.257 3.960 -0.001 0.000 0.296 63 G HA3 0.298 4.257 3.960 -0.001 0.000 0.296 63 G C -1.494 173.432 174.900 0.042 0.000 1.507 63 G CA -1.175 43.939 45.100 0.024 0.000 0.823 63 G HN 0.852 nan 8.290 nan 0.000 0.569 64 L N -0.500 120.760 121.223 0.062 0.000 2.294 64 L HA 0.314 4.653 4.340 -0.001 0.000 0.203 64 L C 1.301 178.193 176.870 0.036 0.000 1.150 64 L CA 0.238 55.110 54.840 0.054 0.000 0.847 64 L CB 0.208 42.314 42.059 0.079 0.000 1.231 64 L HN 0.575 nan 8.230 nan 0.000 0.568 65 T N -0.776 113.800 114.554 0.035 0.000 2.799 65 T HA 0.466 4.816 4.350 -0.001 0.000 0.286 65 T C 0.356 175.105 174.700 0.082 0.000 0.973 65 T CA 0.424 62.548 62.100 0.040 0.000 1.035 65 T CB 0.697 69.578 68.868 0.022 0.000 0.932 65 T HN 0.862 nan 8.240 nan 0.000 0.469 66 G N 3.089 111.950 108.800 0.101 0.000 2.142 66 G HA2 -0.245 3.714 3.960 -0.001 0.000 0.225 66 G HA3 -0.245 3.714 3.960 -0.001 0.000 0.225 66 G C 0.565 175.629 174.900 0.273 0.000 1.015 66 G CA 0.453 45.650 45.100 0.160 0.000 0.716 66 G HN 0.993 nan 8.290 nan 0.000 0.508 67 T N -2.435 112.248 114.554 0.215 0.000 3.086 67 T HA 0.484 4.833 4.350 -0.001 0.000 0.250 67 T C 2.109 177.030 174.700 0.368 0.000 1.074 67 T CA 1.405 63.614 62.100 0.182 0.000 0.988 67 T CB 0.794 69.711 68.868 0.083 0.000 0.988 67 T HN 2.055 nan 8.240 nan 0.000 0.530 68 G N 1.959 111.000 108.800 0.402 0.000 2.253 68 G HA2 -0.298 3.662 3.960 -0.001 0.000 0.209 68 G HA3 -0.298 3.662 3.960 -0.001 0.000 0.209 68 G C 0.963 176.080 174.900 0.361 0.000 0.997 68 G CA 0.141 45.517 45.100 0.460 0.000 0.640 68 G HN 0.482 nan 8.290 nan 0.000 0.496 69 K N 0.081 120.473 120.400 -0.013 0.000 2.023 69 K HA -0.238 4.082 4.320 -0.001 0.000 0.227 69 K C 2.360 178.859 176.600 -0.169 0.000 1.054 69 K CA 2.422 58.361 56.287 -0.580 0.000 0.977 69 K CB -0.912 31.258 32.500 -0.550 0.000 0.733 69 K HN 0.374 nan 8.250 nan 0.000 0.451 70 T N 0.842 115.363 114.554 -0.056 0.000 2.833 70 T HA -0.107 4.242 4.350 -0.001 0.000 0.269 70 T C 2.002 176.695 174.700 -0.012 0.000 1.054 70 T CA 1.224 63.314 62.100 -0.016 0.000 1.135 70 T CB -0.306 68.569 68.868 0.012 0.000 0.869 70 T HN 0.436 nan 8.240 nan 0.000 0.466 71 A N 1.357 124.207 122.820 0.051 0.000 1.828 71 A HA -0.035 4.284 4.320 -0.001 0.000 0.215 71 A C 2.552 180.219 177.584 0.138 0.000 1.203 71 A CA 1.470 53.549 52.037 0.069 0.000 0.614 71 A CB -1.256 17.801 19.000 0.094 0.000 0.844 71 A HN 0.270 nan 8.150 nan 0.000 0.445 72 V N -0.121 119.936 119.914 0.239 0.000 2.226 72 V HA -0.348 3.772 4.120 -0.001 0.000 0.254 72 V C 2.609 178.853 176.094 0.250 0.000 1.065 72 V CA 2.509 65.005 62.300 0.327 0.000 1.039 72 V CB -1.116 30.985 31.823 0.464 0.000 0.653 72 V HN 0.389 nan 8.190 nan 0.000 0.450 73 V N -0.687 119.315 119.914 0.148 0.000 2.287 73 V HA -0.330 3.789 4.120 -0.001 0.000 0.248 73 V C 2.365 178.457 176.094 -0.005 0.000 1.053 73 V CA 2.483 64.819 62.300 0.061 0.000 1.027 73 V CB -0.728 31.116 31.823 0.034 0.000 0.646 73 V HN 0.514 nan 8.190 nan 0.000 0.447 74 K N -1.177 119.203 120.400 -0.033 0.000 2.283 74 K HA -0.156 4.163 4.320 -0.001 0.000 0.202 74 K C 1.897 178.484 176.600 -0.022 0.000 1.048 74 K CA 1.376 57.596 56.287 -0.111 0.000 0.948 74 K CB -0.103 32.266 32.500 -0.218 0.000 0.742 74 K HN 0.543 nan 8.250 nan 0.000 0.458 75 F N -0.485 119.409 119.950 -0.092 0.000 2.317 75 F HA -0.013 4.514 4.527 -0.002 0.000 0.290 75 F C 1.472 177.233 175.800 -0.064 0.000 1.075 75 F CA 0.421 58.377 58.000 -0.073 0.000 1.380 75 F CB -0.210 38.761 39.000 -0.047 0.000 1.093 75 F HN -0.295 nan 8.300 nan 0.000 0.524 76 V N 1.329 121.039 119.914 -0.341 0.000 2.490 76 V HA -0.273 3.846 4.120 -0.001 0.000 0.250 76 V C 2.453 178.354 176.094 -0.321 0.000 1.061 76 V CA 1.825 63.877 62.300 -0.413 0.000 1.064 76 V CB -0.733 30.994 31.823 -0.159 0.000 0.670 76 V HN 0.405 nan 8.190 nan 0.000 0.461 77 L N -0.526 120.560 121.223 -0.228 0.000 2.240 77 L HA -0.061 4.278 4.340 -0.001 0.000 0.211 77 L C 2.522 179.329 176.870 -0.105 0.000 1.106 77 L CA 1.336 56.058 54.840 -0.196 0.000 0.793 77 L CB -0.339 41.467 42.059 -0.422 0.000 0.927 77 L HN 0.351 nan 8.230 nan 0.000 0.446 78 S N -0.774 114.836 115.700 -0.149 0.000 2.461 78 S HA -0.060 4.409 4.470 -0.001 0.000 0.228 78 S C 2.002 176.547 174.600 -0.092 0.000 1.005 78 S CA 0.696 58.865 58.200 -0.052 0.000 0.942 78 S CB 0.109 63.281 63.200 -0.047 0.000 0.776 78 S HN 0.208 nan 8.310 nan 0.000 0.514 79 K N 1.272 121.508 120.400 -0.273 0.000 2.067 79 K HA 0.200 4.519 4.320 -0.001 0.000 0.203 79 K C 1.955 178.384 176.600 -0.286 0.000 1.048 79 K CA 0.715 56.820 56.287 -0.304 0.000 0.954 79 K CB -0.652 31.544 32.500 -0.506 0.000 0.737 79 K HN 0.396 nan 8.250 nan 0.000 0.444 80 L N 0.353 121.331 121.223 -0.408 0.000 2.201 80 L HA -0.136 4.203 4.340 -0.001 0.000 0.212 80 L C 2.462 178.986 176.870 -0.576 0.000 1.105 80 L CA 0.856 55.231 54.840 -0.775 0.000 0.775 80 L CB -0.543 40.896 42.059 -1.034 0.000 0.913 80 L HN 0.289 nan 8.230 nan 0.000 0.440 81 H N 1.081 120.042 119.070 -0.182 0.000 2.457 81 H HA -0.081 4.474 4.556 -0.001 0.000 0.294 81 H C 1.861 177.220 175.328 0.052 0.000 1.064 81 H CA 1.274 57.390 56.048 0.114 0.000 1.330 81 H CB 0.485 30.389 29.762 0.235 0.000 1.395 81 H HN 0.388 nan 8.280 nan 0.000 0.541 82 K N 0.031 120.492 120.400 0.101 0.000 2.240 82 K HA 0.007 4.326 4.320 -0.001 0.000 0.202 82 K C 2.166 178.793 176.600 0.045 0.000 1.053 82 K CA -0.047 56.287 56.287 0.079 0.000 0.973 82 K CB 0.480 33.003 32.500 0.039 0.000 0.924 82 K HN -0.005 nan 8.250 nan 0.000 0.477 83 K N 0.674 121.061 120.400 -0.022 0.000 2.044 83 K HA -0.152 4.168 4.320 -0.001 0.000 0.210 83 K C 1.829 178.541 176.600 0.187 0.000 1.049 83 K CA 1.649 57.956 56.287 0.033 0.000 0.927 83 K CB -0.038 32.453 32.500 -0.015 0.000 0.713 83 K HN -0.034 nan 8.250 nan 0.000 0.443 84 F N 0.103 119.928 119.950 -0.207 0.000 2.187 84 F HA 0.036 4.563 4.527 -0.001 0.000 0.295 84 F C 1.798 177.587 175.800 -0.018 0.000 1.091 84 F CA 0.517 58.415 58.000 -0.171 0.000 1.308 84 F CB -0.916 37.953 39.000 -0.218 0.000 1.030 84 F HN 0.131 nan 8.300 nan 0.000 0.487 85 L N -0.505 120.845 121.223 0.212 0.000 5.272 85 L HA -0.234 4.105 4.340 -0.001 0.000 0.439 85 L C 0.797 177.781 176.870 0.191 0.000 1.014 85 L CA 1.098 56.050 54.840 0.187 0.000 1.156 85 L CB -1.799 40.344 42.059 0.140 0.000 1.767 85 L HN 0.226 nan 8.230 nan 0.000 0.703 86 G N 0.667 109.602 108.800 0.225 0.000 2.554 86 G HA2 0.236 4.195 3.960 -0.001 0.000 0.238 86 G HA3 0.236 4.195 3.960 -0.001 0.000 0.238 86 G C -0.154 174.860 174.900 0.190 0.000 1.259 86 G CA -0.121 45.094 45.100 0.192 0.000 0.843 86 G HN 0.440 nan 8.290 nan 0.000 0.582 87 K N -0.230 120.250 120.400 0.133 0.000 2.550 87 K HA 0.146 4.465 4.320 -0.001 0.000 0.280 87 K C -0.787 175.952 176.600 0.232 0.000 0.987 87 K CA 0.907 57.266 56.287 0.120 0.000 1.048 87 K CB 0.201 32.724 32.500 0.038 0.000 0.879 87 K HN 0.438 nan 8.250 nan 0.000 0.491 88 F N 1.582 121.520 119.950 -0.020 0.000 2.616 88 F HA 0.163 4.689 4.527 -0.001 0.000 0.303 88 F C -1.858 173.922 175.800 -0.034 0.000 0.953 88 F CA -1.034 56.944 58.000 -0.038 0.000 1.059 88 F CB 0.651 39.593 39.000 -0.097 0.000 1.340 88 F HN 0.333 nan 8.300 nan 0.000 0.608 89 K N 5.785 125.918 120.400 -0.446 0.000 2.259 89 K HA 0.630 4.950 4.320 -0.001 0.000 0.249 89 K C -1.451 174.809 176.600 -0.567 0.000 0.942 89 K CA -0.484 55.565 56.287 -0.398 0.000 0.816 89 K CB 1.082 33.569 32.500 -0.023 0.000 1.155 89 K HN 0.768 nan 8.250 nan 0.000 0.428 90 H N 1.030 119.852 119.070 -0.414 0.000 2.865 90 H HA 0.626 5.182 4.556 -0.001 0.000 0.362 90 H C -1.414 173.853 175.328 -0.101 0.000 1.114 90 H CA -1.024 54.867 56.048 -0.262 0.000 1.208 90 H CB 1.096 30.717 29.762 -0.235 0.000 1.727 90 H HN 0.251 nan 8.280 nan 0.000 0.534 91 V N 1.949 121.879 119.914 0.026 0.000 2.407 91 V HA 0.264 4.383 4.120 -0.001 0.000 0.291 91 V C -0.785 175.398 176.094 0.149 0.000 1.018 91 V CA -1.024 61.290 62.300 0.024 0.000 0.842 91 V CB 0.721 32.505 31.823 -0.064 0.000 0.996 91 V HN 0.756 nan 8.190 nan 0.000 0.426 92 Y N 5.628 125.983 120.300 0.092 0.000 2.350 92 Y HA 0.753 5.302 4.550 -0.001 0.000 0.340 92 Y C -0.507 175.410 175.900 0.028 0.000 1.006 92 Y CA -0.897 57.249 58.100 0.077 0.000 1.166 92 Y CB 1.066 39.580 38.460 0.089 0.000 1.168 92 Y HN 0.708 nan 8.280 nan 0.000 0.502 93 I N 6.699 126.928 120.570 -0.569 0.000 2.447 93 I HA 0.189 4.358 4.170 -0.001 0.000 0.287 93 I C -0.914 174.818 176.117 -0.642 0.000 1.023 93 I CA -0.877 60.112 61.300 -0.518 0.000 1.083 93 I CB 1.389 39.251 38.000 -0.230 0.000 1.245 93 I HN 0.621 nan 8.210 nan 0.000 0.434 94 N N 4.317 122.674 118.700 -0.573 0.000 2.415 94 N HA 0.070 4.809 4.740 -0.001 0.000 0.246 94 N C 1.162 176.556 175.510 -0.193 0.000 1.078 94 N CA -0.003 52.844 53.050 -0.339 0.000 0.942 94 N CB 1.222 39.596 38.487 -0.189 0.000 1.140 94 N HN 0.730 nan 8.380 nan 0.000 0.501 95 T N 1.623 116.100 114.554 -0.128 0.000 2.759 95 T HA -0.144 4.205 4.350 -0.001 0.000 0.269 95 T C 1.747 176.405 174.700 -0.070 0.000 1.042 95 T CA 0.954 63.002 62.100 -0.086 0.000 1.140 95 T CB 0.033 68.972 68.868 0.118 0.000 0.864 95 T HN 0.432 nan 8.240 nan 0.000 0.455 96 R N 0.941 121.426 120.500 -0.025 0.000 2.080 96 R HA -0.062 4.278 4.340 -0.001 0.000 0.236 96 R C 2.853 179.137 176.300 -0.026 0.000 1.137 96 R CA 1.951 58.051 56.100 0.000 0.000 0.943 96 R CB -0.377 29.928 30.300 0.009 0.000 0.846 96 R HN 0.544 nan 8.270 nan 0.000 0.431 97 Q N -0.325 119.446 119.800 -0.048 0.000 2.436 97 Q HA -0.048 4.291 4.340 -0.001 0.000 0.209 97 Q C 1.621 177.573 176.000 -0.080 0.000 0.965 97 Q CA 0.456 56.231 55.803 -0.046 0.000 0.910 97 Q CB 0.334 29.052 28.738 -0.034 0.000 0.980 97 Q HN 0.289 nan 8.270 nan 0.000 0.491 98 I N -0.260 120.225 120.570 -0.142 0.000 2.681 98 I HA -0.070 4.099 4.170 -0.001 0.000 0.247 98 I C 0.462 176.445 176.117 -0.223 0.000 1.091 98 I CA 0.785 61.960 61.300 -0.208 0.000 1.442 98 I CB -0.390 37.422 38.000 -0.313 0.000 1.219 98 I HN 0.100 nan 8.210 nan 0.000 0.451 99 D N 1.054 121.290 120.400 -0.272 0.000 3.041 99 D HA -0.165 4.474 4.640 -0.001 0.000 0.220 99 D C 0.194 176.394 176.300 -0.168 0.000 1.157 99 D CA 1.344 55.290 54.000 -0.090 0.000 0.876 99 D CB -1.073 39.745 40.800 0.030 0.000 1.107 99 D HN 0.421 nan 8.370 nan 0.000 0.422 100 T N -3.035 111.165 114.554 -0.590 0.000 3.933 100 T HA 0.393 4.742 4.350 -0.001 0.000 0.379 100 T C -2.569 171.807 174.700 -0.539 0.000 1.232 100 T CA -0.987 60.824 62.100 -0.482 0.000 1.122 100 T CB 1.599 70.406 68.868 -0.101 0.000 1.239 100 T HN -0.350 nan 8.240 nan 0.000 0.475 101 P HA -0.077 nan 4.420 nan 0.000 0.217 101 P C 0.941 178.208 177.300 -0.054 0.000 1.148 101 P CA 0.827 63.922 63.100 -0.007 0.000 0.828 101 P CB -0.032 31.785 31.700 0.195 0.000 0.783 102 Y N 0.670 120.896 120.300 -0.123 0.000 2.049 102 Y HA -0.211 4.339 4.550 -0.000 0.000 0.277 102 Y C 2.627 178.445 175.900 -0.136 0.000 1.143 102 Y CA 1.723 59.761 58.100 -0.102 0.000 1.115 102 Y CB -0.697 37.730 38.460 -0.053 0.000 0.975 102 Y HN -0.281 nan 8.280 nan 0.000 0.487 103 R N -0.607 119.898 120.500 0.009 0.000 2.113 103 R HA -0.228 4.111 4.340 -0.001 0.000 0.244 103 R C 2.212 178.395 176.300 -0.194 0.000 1.142 103 R CA 1.927 57.977 56.100 -0.083 0.000 0.953 103 R CB -0.944 29.312 30.300 -0.074 0.000 0.860 103 R HN 0.302 nan 8.270 nan 0.000 0.438 104 V N 1.465 121.221 119.914 -0.263 0.000 2.252 104 V HA -0.280 3.839 4.120 -0.001 0.000 0.249 104 V C 2.200 178.173 176.094 -0.202 0.000 1.056 104 V CA 1.962 64.120 62.300 -0.237 0.000 1.022 104 V CB -0.348 31.332 31.823 -0.237 0.000 0.641 104 V HN 0.340 nan 8.190 nan 0.000 0.445 105 L N -0.274 120.798 121.223 -0.251 0.000 2.465 105 L HA -0.006 4.334 4.340 -0.001 0.000 0.224 105 L C 2.355 179.031 176.870 -0.324 0.000 1.145 105 L CA 0.915 55.576 54.840 -0.297 0.000 0.834 105 L CB -0.644 41.167 42.059 -0.412 0.000 0.944 105 L HN 0.342 nan 8.230 nan 0.000 0.451 106 A N -0.640 121.977 122.820 -0.338 0.000 2.030 106 A HA -0.073 4.246 4.320 -0.001 0.000 0.215 106 A C 1.829 179.292 177.584 -0.201 0.000 1.164 106 A CA 0.838 52.682 52.037 -0.321 0.000 0.697 106 A CB -0.072 18.739 19.000 -0.316 0.000 0.827 106 A HN 0.233 nan 8.150 nan 0.000 0.457 107 D N 0.041 120.340 120.400 -0.168 0.000 2.149 107 D HA -0.012 4.627 4.640 -0.001 0.000 0.206 107 D C 1.941 178.156 176.300 -0.141 0.000 0.967 107 D CA 0.546 54.468 54.000 -0.131 0.000 0.848 107 D CB -0.351 40.382 40.800 -0.112 0.000 0.998 107 D HN 0.311 nan 8.370 nan 0.000 0.474 108 L N 0.415 121.550 121.223 -0.147 0.000 2.137 108 L HA -0.183 4.156 4.340 -0.001 0.000 0.213 108 L C 1.962 178.729 176.870 -0.171 0.000 1.085 108 L CA 0.884 55.636 54.840 -0.146 0.000 0.760 108 L CB -0.103 41.882 42.059 -0.123 0.000 0.893 108 L HN 0.062 nan 8.230 nan 0.000 0.434 109 L N -1.236 119.880 121.223 -0.177 0.000 2.607 109 L HA -0.028 4.311 4.340 -0.001 0.000 0.228 109 L C 1.907 178.683 176.870 -0.157 0.000 1.123 109 L CA -0.142 54.594 54.840 -0.173 0.000 0.890 109 L CB 0.144 42.093 42.059 -0.183 0.000 1.103 109 L HN 0.117 nan 8.230 nan 0.000 0.468 110 E N -0.721 119.391 120.200 -0.148 0.000 2.340 110 E HA -0.011 4.338 4.350 -0.001 0.000 0.198 110 E C 1.961 178.492 176.600 -0.115 0.000 0.961 110 E CA 0.570 56.898 56.400 -0.120 0.000 0.905 110 E CB 0.312 29.950 29.700 -0.103 0.000 0.884 110 E HN 0.110 nan 8.360 nan 0.000 0.491 111 S N 0.076 115.690 115.700 -0.142 0.000 2.489 111 S HA 0.022 4.491 4.470 -0.001 0.000 0.228 111 S C 0.847 175.328 174.600 -0.197 0.000 0.995 111 S CA 0.343 58.454 58.200 -0.149 0.000 0.934 111 S CB 0.058 63.160 63.200 -0.164 0.000 0.771 111 S HN 0.175 nan 8.310 nan 0.000 0.522 112 L N 1.580 122.645 121.223 -0.264 0.000 2.653 112 L HA 0.266 4.605 4.340 -0.001 0.000 0.231 112 L C -0.173 176.627 176.870 -0.116 0.000 1.153 112 L CA 0.389 54.987 54.840 -0.404 0.000 0.933 112 L CB -0.742 41.006 42.059 -0.518 0.000 1.175 112 L HN 0.017 nan 8.230 nan 0.000 0.473 113 D N -1.892 118.470 120.400 -0.064 0.000 3.068 113 D HA -0.139 4.500 4.640 -0.001 0.000 0.218 113 D C 0.016 176.296 176.300 -0.033 0.000 1.145 113 D CA 0.508 54.499 54.000 -0.014 0.000 0.896 113 D CB -1.599 39.233 40.800 0.053 0.000 1.105 113 D HN 0.095 nan 8.370 nan 0.000 0.423 114 V N -0.121 119.751 119.914 -0.070 0.000 2.539 114 V HA 0.411 4.531 4.120 -0.001 0.000 0.292 114 V C 0.607 176.646 176.094 -0.092 0.000 1.045 114 V CA -0.513 61.743 62.300 -0.074 0.000 0.945 114 V CB 1.991 33.761 31.823 -0.089 0.000 0.993 114 V HN -0.105 nan 8.190 nan 0.000 0.464 115 K N 3.124 123.471 120.400 -0.088 0.000 2.235 115 K HA 0.650 4.969 4.320 -0.001 0.000 0.266 115 K C -0.703 175.819 176.600 -0.131 0.000 0.980 115 K CA -0.396 55.823 56.287 -0.113 0.000 0.849 115 K CB 1.871 34.312 32.500 -0.099 0.000 1.098 115 K HN 0.620 nan 8.250 nan 0.000 0.445 116 V N 1.293 121.102 119.914 -0.175 0.000 2.604 116 V HA 0.702 4.821 4.120 -0.001 0.000 0.305 116 V C -2.548 173.401 176.094 -0.240 0.000 1.043 116 V CA -2.250 59.946 62.300 -0.173 0.000 0.888 116 V CB 1.390 33.100 31.823 -0.188 0.000 0.995 116 V HN 0.568 nan 8.190 nan 0.000 0.429 117 P HA 0.400 nan 4.420 nan 0.000 0.272 117 P C 0.191 177.424 177.300 -0.112 0.000 1.223 117 P CA -0.202 62.773 63.100 -0.208 0.000 0.784 117 P CB 0.341 32.012 31.700 -0.049 0.000 0.923 118 F N -0.741 119.264 119.950 0.092 0.000 2.216 118 F HA -0.070 4.456 4.527 -0.001 0.000 0.300 118 F C 1.543 177.391 175.800 0.079 0.000 1.085 118 F CA 1.173 59.243 58.000 0.117 0.000 1.326 118 F CB -0.862 38.164 39.000 0.044 0.000 1.027 118 F HN 0.251 nan 8.300 nan 0.000 0.497 119 T N -3.921 110.752 114.554 0.199 0.000 2.883 119 T HA 0.668 5.018 4.350 -0.001 0.000 0.296 119 T C 0.645 175.388 174.700 0.072 0.000 1.117 119 T CA -0.403 61.724 62.100 0.045 0.000 1.006 119 T CB 1.745 70.619 68.868 0.011 0.000 1.191 119 T HN 0.250 nan 8.240 nan 0.000 0.508 120 G N 0.175 108.999 108.800 0.040 0.000 2.352 120 G HA2 -0.102 3.857 3.960 -0.001 0.000 0.204 120 G HA3 -0.102 3.857 3.960 -0.001 0.000 0.204 120 G C -0.300 174.646 174.900 0.077 0.000 1.004 120 G CA -0.276 44.855 45.100 0.052 0.000 0.648 120 G HN 0.825 nan 8.290 nan 0.000 0.491 121 L N 0.970 122.282 121.223 0.147 0.000 2.365 121 L HA 0.854 5.193 4.340 -0.001 0.000 0.267 121 L C 0.175 177.181 176.870 0.227 0.000 1.033 121 L CA -0.941 54.003 54.840 0.173 0.000 0.802 121 L CB 2.110 44.274 42.059 0.175 0.000 1.267 121 L HN 0.087 nan 8.230 nan 0.000 0.457 122 S N -0.054 115.751 115.700 0.175 0.000 2.575 122 S HA 0.421 4.890 4.470 -0.001 0.000 0.278 122 S C 0.925 175.615 174.600 0.149 0.000 1.139 122 S CA -0.658 57.645 58.200 0.173 0.000 0.954 122 S CB 1.587 64.854 63.200 0.112 0.000 1.054 122 S HN 0.596 nan 8.310 nan 0.000 0.483 123 I N 2.206 122.876 120.570 0.167 0.000 3.314 123 I HA -0.451 3.718 4.170 -0.001 0.000 0.192 123 I C 2.601 178.825 176.117 0.177 0.000 0.802 123 I CA 2.300 63.676 61.300 0.127 0.000 1.099 123 I CB -0.776 37.343 38.000 0.200 0.000 0.859 123 I HN 0.843 nan 8.210 nan 0.000 0.328 124 A N -0.347 122.602 122.820 0.215 0.000 1.881 124 A HA -0.316 4.003 4.320 -0.001 0.000 0.219 124 A C 2.192 179.887 177.584 0.185 0.000 1.215 124 A CA 2.385 54.556 52.037 0.223 0.000 0.648 124 A CB -0.726 18.356 19.000 0.136 0.000 0.832 124 A HN 0.581 nan 8.150 nan 0.000 0.455 125 E N -0.927 119.342 120.200 0.115 0.000 2.418 125 E HA -0.059 4.290 4.350 -0.001 0.000 0.197 125 E C 1.695 178.321 176.600 0.043 0.000 1.026 125 E CA 0.333 56.779 56.400 0.077 0.000 0.862 125 E CB -0.084 29.652 29.700 0.061 0.000 0.799 125 E HN 0.431 nan 8.360 nan 0.000 0.518 126 L N -0.419 120.812 121.223 0.014 0.000 2.095 126 L HA -0.093 4.246 4.340 -0.001 0.000 0.204 126 L C 1.750 178.542 176.870 -0.129 0.000 1.080 126 L CA 1.373 56.144 54.840 -0.116 0.000 0.759 126 L CB -0.733 41.185 42.059 -0.235 0.000 0.914 126 L HN 0.129 nan 8.230 nan 0.000 0.439 127 Y N -0.276 120.020 120.300 -0.007 0.000 2.274 127 Y HA -0.200 4.349 4.550 -0.001 0.000 0.290 127 Y C 2.620 178.518 175.900 -0.003 0.000 1.145 127 Y CA 1.210 59.309 58.100 -0.002 0.000 1.203 127 Y CB -0.363 38.106 38.460 0.015 0.000 0.984 127 Y HN 0.131 nan 8.280 nan 0.000 0.533 128 R N 0.021 120.613 120.500 0.153 0.000 2.080 128 R HA -0.176 4.163 4.340 -0.001 0.000 0.236 128 R C 2.254 178.580 176.300 0.043 0.000 1.137 128 R CA 1.745 57.897 56.100 0.085 0.000 0.943 128 R CB -0.397 29.942 30.300 0.066 0.000 0.846 128 R HN 0.307 nan 8.270 nan 0.000 0.431 129 R N 0.345 120.852 120.500 0.011 0.000 2.152 129 R HA -0.114 4.225 4.340 -0.001 0.000 0.232 129 R C 2.173 178.456 176.300 -0.028 0.000 1.117 129 R CA 0.821 56.910 56.100 -0.019 0.000 0.981 129 R CB -0.322 29.948 30.300 -0.050 0.000 0.870 129 R HN 0.143 nan 8.270 nan 0.000 0.451 130 L N 0.352 121.562 121.223 -0.022 0.000 2.095 130 L HA -0.060 4.279 4.340 -0.001 0.000 0.204 130 L C 2.077 178.955 176.870 0.013 0.000 1.080 130 L CA 1.276 56.101 54.840 -0.025 0.000 0.759 130 L CB -0.157 41.888 42.059 -0.023 0.000 0.914 130 L HN -0.155 nan 8.230 nan 0.000 0.439 131 V N -0.259 119.684 119.914 0.048 0.000 2.594 131 V HA -0.257 3.862 4.120 -0.001 0.000 0.253 131 V C 2.569 178.681 176.094 0.030 0.000 1.069 131 V CA 1.729 64.058 62.300 0.048 0.000 1.082 131 V CB -0.623 31.233 31.823 0.055 0.000 0.680 131 V HN 0.433 nan 8.190 nan 0.000 0.469 132 K N 1.270 121.682 120.400 0.019 0.000 2.103 132 K HA 0.001 4.320 4.320 -0.001 0.000 0.204 132 K C 2.045 178.652 176.600 0.013 0.000 1.052 132 K CA 1.581 57.877 56.287 0.016 0.000 0.945 132 K CB -0.584 31.921 32.500 0.009 0.000 0.722 132 K HN 0.352 nan 8.250 nan 0.000 0.443 133 A N 0.104 122.918 122.820 -0.010 0.000 1.969 133 A HA -0.056 4.263 4.320 -0.001 0.000 0.218 133 A C 2.152 179.729 177.584 -0.011 0.000 1.169 133 A CA 1.679 53.696 52.037 -0.032 0.000 0.635 133 A CB -0.557 18.384 19.000 -0.099 0.000 0.810 133 A HN 0.123 nan 8.150 nan 0.000 0.445 134 V N 0.104 120.018 119.914 -0.000 0.000 2.273 134 V HA -0.210 3.909 4.120 -0.001 0.000 0.242 134 V C 2.357 178.503 176.094 0.086 0.000 1.035 134 V CA 1.920 64.242 62.300 0.037 0.000 1.013 134 V CB -0.957 30.881 31.823 0.026 0.000 0.652 134 V HN 0.535 nan 8.190 nan 0.000 0.452 135 R N 0.595 121.130 120.500 0.059 0.000 2.293 135 R HA -0.106 4.233 4.340 -0.001 0.000 0.219 135 R C 1.109 177.446 176.300 0.061 0.000 1.091 135 R CA 1.273 57.406 56.100 0.055 0.000 1.004 135 R CB -0.292 30.031 30.300 0.038 0.000 0.865 135 R HN 0.487 nan 8.270 nan 0.000 0.469 136 D N -1.227 119.221 120.400 0.080 0.000 2.369 136 D HA 0.002 4.641 4.640 -0.001 0.000 0.211 136 D C -0.811 175.570 176.300 0.135 0.000 1.077 136 D CA 0.308 54.358 54.000 0.082 0.000 0.842 136 D CB 0.261 41.101 40.800 0.067 0.000 0.947 136 D HN 0.051 nan 8.370 nan 0.000 0.509 137 Y N 0.133 120.427 120.300 -0.010 0.000 2.328 137 Y HA 0.503 5.052 4.550 -0.001 0.000 0.337 137 Y C 1.366 177.261 175.900 -0.008 0.000 1.008 137 Y CA -0.666 57.426 58.100 -0.013 0.000 1.129 137 Y CB 1.867 40.315 38.460 -0.022 0.000 1.185 137 Y HN -0.082 nan 8.280 nan 0.000 0.476 138 G N 2.217 110.865 108.800 -0.254 0.000 3.088 138 G HA2 0.003 3.962 3.960 -0.001 0.000 0.217 138 G HA3 0.003 3.962 3.960 -0.001 0.000 0.217 138 G C -0.119 174.665 174.900 -0.194 0.000 1.159 138 G CA 0.013 45.014 45.100 -0.165 0.000 0.760 138 G HN 0.493 nan 8.290 nan 0.000 0.550 139 S N 0.810 116.298 115.700 -0.354 0.000 2.438 139 S HA 0.357 4.826 4.470 -0.001 0.000 0.316 139 S C 0.068 174.703 174.600 0.058 0.000 1.084 139 S CA -0.630 57.455 58.200 -0.193 0.000 1.107 139 S CB 0.783 63.768 63.200 -0.358 0.000 0.981 139 S HN 0.187 nan 8.310 nan 0.000 0.466 140 Q N 2.370 122.224 119.800 0.091 0.000 2.304 140 Q HA 0.068 4.407 4.340 -0.001 0.000 0.315 140 Q C -0.317 175.774 176.000 0.152 0.000 1.075 140 Q CA 0.483 56.366 55.803 0.132 0.000 0.988 140 Q CB 1.004 29.831 28.738 0.149 0.000 1.146 140 Q HN 0.583 nan 8.270 nan 0.000 0.383 141 V N 3.448 123.417 119.914 0.091 0.000 2.709 141 V HA 0.459 4.578 4.120 -0.001 0.000 0.308 141 V C -0.997 175.054 176.094 -0.071 0.000 1.062 141 V CA -0.715 61.586 62.300 0.002 0.000 0.901 141 V CB 2.361 34.179 31.823 -0.010 0.000 1.003 141 V HN 0.463 nan 8.190 nan 0.000 0.425 142 V N 7.965 127.837 119.914 -0.070 0.000 2.370 142 V HA 0.503 4.622 4.120 -0.001 0.000 0.283 142 V C 0.095 176.143 176.094 -0.077 0.000 1.023 142 V CA -0.403 61.864 62.300 -0.056 0.000 0.857 142 V CB 1.452 33.327 31.823 0.087 0.000 0.985 142 V HN 0.733 nan 8.190 nan 0.000 0.443 143 I N 5.576 126.040 120.570 -0.177 0.000 2.321 143 I HA 0.404 4.573 4.170 -0.001 0.000 0.291 143 I C -0.357 175.819 176.117 0.099 0.000 0.998 143 I CA -0.688 60.575 61.300 -0.060 0.000 1.227 143 I CB 1.546 39.485 38.000 -0.102 0.000 1.368 143 I HN 0.234 nan 8.210 nan 0.000 0.466 144 V N 7.740 127.726 119.914 0.120 0.000 2.394 144 V HA 0.384 4.504 4.120 -0.001 0.000 0.282 144 V C 0.067 176.206 176.094 0.075 0.000 1.031 144 V CA -0.453 61.938 62.300 0.152 0.000 0.881 144 V CB 1.508 33.483 31.823 0.254 0.000 0.982 144 V HN 0.505 nan 8.190 nan 0.000 0.451 145 L N 4.134 125.414 121.223 0.094 0.000 2.353 145 L HA 0.509 4.848 4.340 -0.001 0.000 0.270 145 L C -0.651 176.223 176.870 0.006 0.000 1.003 145 L CA -0.387 54.473 54.840 0.034 0.000 0.862 145 L CB 1.580 43.709 42.059 0.116 0.000 1.221 145 L HN 0.525 nan 8.230 nan 0.000 0.430 146 D N 2.523 122.879 120.400 -0.074 0.000 2.255 146 D HA 0.173 4.813 4.640 -0.001 0.000 0.249 146 D C 0.425 176.702 176.300 -0.038 0.000 1.078 146 D CA 0.200 54.189 54.000 -0.019 0.000 0.896 146 D CB 1.054 41.888 40.800 0.057 0.000 1.194 146 D HN 0.525 nan 8.370 nan 0.000 0.429 147 E N 1.194 121.363 120.200 -0.053 0.000 2.637 147 E HA -0.228 4.121 4.350 -0.001 0.000 0.265 147 E C 1.487 178.033 176.600 -0.090 0.000 1.073 147 E CA 0.428 56.783 56.400 -0.075 0.000 0.778 147 E CB -1.185 28.496 29.700 -0.032 0.000 1.362 147 E HN 0.598 nan 8.360 nan 0.000 0.413 148 I N -2.603 117.899 120.570 -0.113 0.000 2.367 148 I HA -0.349 3.821 4.170 -0.001 0.000 0.256 148 I C 1.799 177.796 176.117 -0.200 0.000 1.132 148 I CA 1.586 62.831 61.300 -0.092 0.000 1.397 148 I CB -0.460 37.498 38.000 -0.069 0.000 1.074 148 I HN 0.038 nan 8.210 nan 0.000 0.435 149 D N 2.125 122.292 120.400 -0.388 0.000 2.269 149 D HA -0.300 4.340 4.640 -0.001 0.000 0.191 149 D C 2.365 178.633 176.300 -0.054 0.000 1.007 149 D CA 2.484 56.301 54.000 -0.305 0.000 0.855 149 D CB -0.435 40.241 40.800 -0.206 0.000 0.979 149 D HN 0.537 nan 8.370 nan 0.000 0.452 150 A N 0.621 123.446 122.820 0.007 0.000 1.882 150 A HA -0.260 4.059 4.320 -0.001 0.000 0.220 150 A C 2.044 179.777 177.584 0.248 0.000 1.253 150 A CA 2.000 54.104 52.037 0.111 0.000 0.664 150 A CB -1.160 17.902 19.000 0.103 0.000 0.838 150 A HN 0.340 nan 8.150 nan 0.000 0.460 151 F N -0.906 119.084 119.950 0.067 0.000 2.731 151 F HA 0.327 4.853 4.527 -0.002 0.000 0.304 151 F C 1.521 177.430 175.800 0.182 0.000 1.133 151 F CA 0.255 58.337 58.000 0.136 0.000 1.380 151 F CB 0.327 39.337 39.000 0.017 0.000 1.079 151 F HN 0.010 nan 8.300 nan 0.000 0.550 152 V N -0.708 119.243 119.914 0.062 0.000 3.572 152 V HA 0.011 4.130 4.120 -0.001 0.000 0.260 152 V C 2.144 178.299 176.094 0.101 0.000 1.324 152 V CA 0.613 62.938 62.300 0.040 0.000 1.068 152 V CB 0.098 32.051 31.823 0.217 0.000 0.837 152 V HN 0.229 nan 8.190 nan 0.000 0.450 153 K N 0.990 121.462 120.400 0.120 0.000 1.975 153 K HA -0.211 4.108 4.320 -0.001 0.000 0.224 153 K C 1.312 177.947 176.600 0.058 0.000 1.038 153 K CA 1.813 58.155 56.287 0.093 0.000 1.009 153 K CB -0.208 32.342 32.500 0.084 0.000 0.750 153 K HN 0.092 nan 8.250 nan 0.000 0.445 154 K N 0.226 120.657 120.400 0.053 0.000 3.100 154 K HA 0.159 4.478 4.320 -0.001 0.000 0.256 154 K C -1.228 175.163 176.600 -0.347 0.000 1.146 154 K CA 0.087 56.310 56.287 -0.107 0.000 1.233 154 K CB -0.295 32.120 32.500 -0.141 0.000 1.226 154 K HN 0.250 nan 8.250 nan 0.000 0.442 155 Y N -1.663 118.658 120.300 0.035 0.000 3.059 155 Y HA 0.254 4.803 4.550 -0.002 0.000 0.301 155 Y C -0.194 175.651 175.900 -0.091 0.000 1.677 155 Y CA -1.503 56.586 58.100 -0.018 0.000 1.079 155 Y CB 0.545 38.963 38.460 -0.071 0.000 1.534 155 Y HN 0.081 nan 8.280 nan 0.000 0.473 156 N N -0.360 118.384 118.700 0.072 0.000 2.495 156 N HA 0.144 4.883 4.740 -0.001 0.000 0.280 156 N C 0.017 175.488 175.510 -0.066 0.000 1.168 156 N CA -0.367 52.682 53.050 -0.001 0.000 0.978 156 N CB 0.673 39.175 38.487 0.024 0.000 1.191 156 N HN 0.597 nan 8.380 nan 0.000 0.497 157 D N -0.220 120.158 120.400 -0.036 0.000 2.178 157 D HA -0.166 4.473 4.640 -0.001 0.000 0.201 157 D C 0.436 176.714 176.300 -0.037 0.000 0.980 157 D CA 0.940 54.919 54.000 -0.035 0.000 0.842 157 D CB -0.137 40.636 40.800 -0.044 0.000 0.948 157 D HN 0.501 nan 8.370 nan 0.000 0.472 158 D N 0.230 120.613 120.400 -0.028 0.000 2.248 158 D HA -0.244 4.395 4.640 -0.001 0.000 0.189 158 D C 2.144 178.454 176.300 0.016 0.000 1.011 158 D CA 1.054 55.052 54.000 -0.004 0.000 0.868 158 D CB -0.556 40.250 40.800 0.010 0.000 0.931 158 D HN 0.337 nan 8.370 nan 0.000 0.449 159 I N 0.576 121.160 120.570 0.023 0.000 2.290 159 I HA -0.271 3.898 4.170 -0.001 0.000 0.253 159 I C 2.338 178.486 176.117 0.052 0.000 1.112 159 I CA 0.754 62.119 61.300 0.108 0.000 1.377 159 I CB -0.231 37.802 38.000 0.054 0.000 1.060 159 I HN 0.089 nan 8.210 nan 0.000 0.428 160 L N -1.069 120.153 121.223 -0.002 0.000 1.973 160 L HA -0.238 4.102 4.340 -0.001 0.000 0.208 160 L C 2.499 179.330 176.870 -0.066 0.000 1.073 160 L CA 2.025 56.834 54.840 -0.051 0.000 0.746 160 L CB -1.695 40.347 42.059 -0.027 0.000 0.891 160 L HN 0.252 nan 8.230 nan 0.000 0.433 161 Y N 1.391 121.618 120.300 -0.123 0.000 2.102 161 Y HA -0.297 4.252 4.550 -0.002 0.000 0.280 161 Y C 2.542 178.355 175.900 -0.144 0.000 1.178 161 Y CA 1.842 59.866 58.100 -0.126 0.000 1.146 161 Y CB -0.025 38.366 38.460 -0.116 0.000 0.968 161 Y HN 0.095 nan 8.280 nan 0.000 0.504 162 K N 0.009 120.355 120.400 -0.090 0.000 2.283 162 K HA -0.075 4.244 4.320 -0.001 0.000 0.202 162 K C 1.970 178.450 176.600 -0.200 0.000 1.048 162 K CA 1.078 57.193 56.287 -0.288 0.000 0.948 162 K CB -0.325 31.766 32.500 -0.683 0.000 0.742 162 K HN 0.444 nan 8.250 nan 0.000 0.458 163 L N -0.172 120.991 121.223 -0.100 0.000 2.354 163 L HA 0.016 4.355 4.340 -0.001 0.000 0.212 163 L C 2.481 179.261 176.870 -0.150 0.000 1.091 163 L CA 0.215 55.032 54.840 -0.039 0.000 0.828 163 L CB -0.156 41.844 42.059 -0.099 0.000 0.973 163 L HN 0.060 nan 8.230 nan 0.000 0.461 164 S N 0.458 115.998 115.700 -0.267 0.000 2.335 164 S HA -0.224 4.245 4.470 -0.001 0.000 0.216 164 S C 2.089 176.552 174.600 -0.229 0.000 1.032 164 S CA 1.332 59.374 58.200 -0.262 0.000 1.000 164 S CB -0.124 62.883 63.200 -0.321 0.000 0.928 164 S HN 0.272 nan 8.310 nan 0.000 0.434 165 R N 0.188 120.449 120.500 -0.397 0.000 2.261 165 R HA -0.023 4.316 4.340 -0.001 0.000 0.236 165 R C 2.033 178.250 176.300 -0.139 0.000 1.141 165 R CA 1.126 57.027 56.100 -0.332 0.000 1.001 165 R CB -0.298 29.730 30.300 -0.454 0.000 0.866 165 R HN 0.510 nan 8.270 nan 0.000 0.468 166 I N 0.277 120.806 120.570 -0.068 0.000 2.235 166 I HA -0.250 3.919 4.170 -0.001 0.000 0.241 166 I C 2.079 178.228 176.117 0.053 0.000 1.085 166 I CA 1.556 62.870 61.300 0.022 0.000 1.378 166 I CB -0.275 37.784 38.000 0.098 0.000 1.076 166 I HN 0.379 nan 8.210 nan 0.000 0.415 167 N N -0.311 118.446 118.700 0.096 0.000 2.331 167 N HA -0.206 4.533 4.740 -0.001 0.000 0.180 167 N C 1.884 177.423 175.510 0.049 0.000 1.019 167 N CA 1.204 54.308 53.050 0.091 0.000 0.881 167 N CB -0.030 38.543 38.487 0.143 0.000 0.972 167 N HN 0.175 nan 8.380 nan 0.000 0.435 168 S N 0.405 116.117 115.700 0.019 0.000 2.357 168 S HA -0.070 4.399 4.470 -0.001 0.000 0.221 168 S C 1.554 176.148 174.600 -0.011 0.000 1.031 168 S CA 0.720 58.915 58.200 -0.008 0.000 0.982 168 S CB -0.333 62.835 63.200 -0.054 0.000 0.853 168 S HN 0.310 nan 8.310 nan 0.000 0.458 169 E N 0.618 120.806 120.200 -0.019 0.000 2.502 169 E HA 0.200 4.549 4.350 -0.001 0.000 0.194 169 E C -0.418 176.184 176.600 0.004 0.000 1.062 169 E CA 0.143 56.536 56.400 -0.012 0.000 0.867 169 E CB 0.498 30.184 29.700 -0.022 0.000 0.888 169 E HN 0.393 nan 8.360 nan 0.000 0.510 170 V N 2.794 122.716 119.914 0.014 0.000 2.610 170 V HA 0.119 4.238 4.120 -0.001 0.000 0.298 170 V C 0.118 176.227 176.094 0.025 0.000 1.067 170 V CA -1.208 61.104 62.300 0.019 0.000 0.894 170 V CB 1.742 33.579 31.823 0.023 0.000 1.015 170 V HN 0.098 nan 8.190 nan 0.000 0.432 175 I N -2.225 118.337 120.570 -0.014 0.000 3.023 175 I HA 0.734 4.903 4.170 -0.001 0.000 0.312 175 I C -0.687 175.320 176.117 -0.184 0.000 1.056 175 I CA -0.721 60.500 61.300 -0.132 0.000 1.033 175 I CB 2.243 40.067 38.000 -0.294 0.000 1.233 175 I HN 0.448 nan 8.210 nan 0.000 0.462 176 S N 1.522 117.039 115.700 -0.306 0.000 2.549 176 S HA 0.773 5.242 4.470 -0.001 0.000 0.280 176 S C -1.198 173.189 174.600 -0.356 0.000 1.109 176 S CA -0.385 57.704 58.200 -0.186 0.000 0.905 176 S CB 1.396 64.601 63.200 0.007 0.000 1.081 176 S HN 0.463 nan 8.310 nan 0.000 0.477 177 F N 2.146 122.154 119.950 0.097 0.000 2.538 177 F HA 0.685 5.211 4.527 -0.002 0.000 0.325 177 F C -0.055 175.816 175.800 0.119 0.000 1.066 177 F CA -0.810 57.252 58.000 0.103 0.000 0.946 177 F CB 1.412 40.474 39.000 0.102 0.000 1.199 177 F HN 0.300 nan 8.300 nan 0.000 0.473 178 I N 1.554 122.313 120.570 0.314 0.000 2.500 178 I HA 0.483 4.652 4.170 -0.001 0.000 0.286 178 I C -0.247 175.995 176.117 0.209 0.000 1.063 178 I CA -0.589 60.847 61.300 0.226 0.000 1.062 178 I CB 1.834 39.926 38.000 0.153 0.000 1.223 178 I HN 0.694 nan 8.210 nan 0.000 0.435 179 G N 7.166 116.091 108.800 0.209 0.000 2.368 179 G HA2 0.798 4.757 3.960 -0.001 0.000 0.320 179 G HA3 0.798 4.757 3.960 -0.001 0.000 0.320 179 G C -0.787 174.081 174.900 -0.053 0.000 1.158 179 G CA -0.423 44.778 45.100 0.168 0.000 0.912 179 G HN 0.516 nan 8.290 nan 0.000 0.456 180 I N 2.002 122.518 120.570 -0.090 0.000 2.439 180 I HA 0.421 4.590 4.170 -0.001 0.000 0.285 180 I C 0.309 176.303 176.117 -0.206 0.000 1.021 180 I CA -0.571 60.610 61.300 -0.198 0.000 1.091 180 I CB 2.192 40.113 38.000 -0.132 0.000 1.242 180 I HN 0.522 nan 8.210 nan 0.000 0.439 181 T N 2.665 117.056 114.554 -0.271 0.000 2.676 181 T HA 0.436 4.785 4.350 -0.001 0.000 0.269 181 T C 0.260 174.881 174.700 -0.132 0.000 0.952 181 T CA -0.398 61.556 62.100 -0.243 0.000 1.040 181 T CB 1.830 70.510 68.868 -0.314 0.000 1.352 181 T HN 0.621 nan 8.240 nan 0.000 0.554 182 N N -0.020 118.633 118.700 -0.078 0.000 2.419 182 N HA 0.141 4.881 4.740 -0.001 0.000 0.216 182 N C -0.964 174.585 175.510 0.066 0.000 1.118 182 N CA 0.036 53.082 53.050 -0.007 0.000 0.850 182 N CB 0.762 39.234 38.487 -0.025 0.000 1.292 182 N HN 0.748 nan 8.380 nan 0.000 0.467 183 D N 0.174 120.625 120.400 0.084 0.000 2.457 183 D HA 0.185 4.824 4.640 -0.001 0.000 0.240 183 D C 1.146 177.520 176.300 0.124 0.000 1.041 183 D CA -0.717 53.350 54.000 0.112 0.000 0.861 183 D CB 2.025 42.877 40.800 0.087 0.000 1.394 183 D HN -0.341 nan 8.370 nan 0.000 0.473 184 V N 1.503 121.466 119.914 0.081 0.000 2.380 184 V HA -0.273 3.846 4.120 -0.001 0.000 0.251 184 V C 2.458 178.558 176.094 0.009 0.000 1.063 184 V CA 2.142 64.427 62.300 -0.025 0.000 1.055 184 V CB -0.664 31.166 31.823 0.012 0.000 0.657 184 V HN 0.724 nan 8.190 nan 0.000 0.455 185 K N -0.901 119.534 120.400 0.059 0.000 2.281 185 K HA -0.238 4.081 4.320 -0.001 0.000 0.203 185 K C 1.942 178.593 176.600 0.084 0.000 1.046 185 K CA 1.607 57.927 56.287 0.055 0.000 0.938 185 K CB -0.228 32.310 32.500 0.064 0.000 0.737 185 K HN 0.495 nan 8.250 nan 0.000 0.458 186 F N 0.361 120.315 119.950 0.006 0.000 2.206 186 F HA -0.111 4.415 4.527 -0.002 0.000 0.298 186 F C 1.635 177.439 175.800 0.007 0.000 1.090 186 F CA 0.722 58.743 58.000 0.035 0.000 1.323 186 F CB -0.186 38.874 39.000 0.102 0.000 1.028 186 F HN -0.242 nan 8.300 nan 0.000 0.492 187 V N 0.674 120.530 119.914 -0.098 0.000 2.546 187 V HA -0.332 3.787 4.120 -0.001 0.000 0.254 187 V C 1.736 177.629 176.094 -0.336 0.000 1.076 187 V CA 2.239 64.355 62.300 -0.308 0.000 1.087 187 V CB -0.779 30.909 31.823 -0.226 0.000 0.674 187 V HN 0.293 nan 8.190 nan 0.000 0.470 188 D N -0.319 119.937 120.400 -0.240 0.000 2.219 188 D HA -0.057 4.582 4.640 -0.001 0.000 0.205 188 D C 1.896 178.057 176.300 -0.231 0.000 0.970 188 D CA 0.817 54.702 54.000 -0.190 0.000 0.851 188 D CB -0.146 40.587 40.800 -0.111 0.000 0.943 188 D HN 0.360 nan 8.370 nan 0.000 0.488 189 L N 0.134 121.151 121.223 -0.343 0.000 2.551 189 L HA 0.033 4.373 4.340 -0.001 0.000 0.228 189 L C 0.764 177.441 176.870 -0.321 0.000 1.153 189 L CA 0.209 54.858 54.840 -0.318 0.000 0.851 189 L CB -0.097 41.747 42.059 -0.359 0.000 0.959 189 L HN -0.018 nan 8.230 nan 0.000 0.451 190 L N -0.190 120.815 121.223 -0.365 0.000 2.796 190 L HA 0.067 4.406 4.340 -0.001 0.000 0.235 190 L C 0.920 177.676 176.870 -0.190 0.000 1.344 190 L CA -0.528 54.136 54.840 -0.294 0.000 1.245 190 L CB -0.384 41.460 42.059 -0.359 0.000 1.556 190 L HN 0.047 nan 8.230 nan 0.000 0.423 191 D N 1.221 121.528 120.400 -0.156 0.000 2.137 191 D HA -0.126 4.513 4.640 -0.001 0.000 0.189 191 D C -0.721 175.524 176.300 -0.092 0.000 0.998 191 D CA 1.491 55.421 54.000 -0.117 0.000 0.839 191 D CB -1.010 39.725 40.800 -0.109 0.000 0.962 191 D HN 0.333 nan 8.370 nan 0.000 0.446 192 P HA 0.175 nan 4.420 nan 0.000 0.306 192 P C 0.463 177.764 177.300 0.002 0.000 1.301 192 P CA -0.166 62.922 63.100 -0.019 0.000 0.744 192 P CB 0.320 32.043 31.700 0.038 0.000 1.400 193 R N -0.568 119.967 120.500 0.058 0.000 2.397 193 R HA -0.044 4.295 4.340 -0.001 0.000 0.213 193 R C 1.759 178.047 176.300 -0.021 0.000 1.102 193 R CA 0.197 56.307 56.100 0.016 0.000 1.040 193 R CB -1.043 29.273 30.300 0.027 0.000 0.844 193 R HN 0.155 nan 8.270 nan 0.000 0.478 194 V N 1.220 121.125 119.914 -0.016 0.000 2.380 194 V HA -0.320 3.799 4.120 -0.001 0.000 0.251 194 V C 2.393 178.410 176.094 -0.128 0.000 1.063 194 V CA 1.902 64.161 62.300 -0.068 0.000 1.055 194 V CB -0.345 31.441 31.823 -0.061 0.000 0.657 194 V HN 0.339 nan 8.190 nan 0.000 0.455 195 K N -0.763 119.547 120.400 -0.150 0.000 2.098 195 K HA -0.078 4.242 4.320 -0.001 0.000 0.203 195 K C 2.398 178.919 176.600 -0.131 0.000 1.051 195 K CA 1.223 57.387 56.287 -0.204 0.000 0.957 195 K CB -0.115 32.253 32.500 -0.220 0.000 0.738 195 K HN 0.356 nan 8.250 nan 0.000 0.447 196 S N 0.548 116.198 115.700 -0.082 0.000 2.400 196 S HA -0.115 4.354 4.470 -0.001 0.000 0.232 196 S C 1.700 176.285 174.600 -0.026 0.000 1.025 196 S CA 1.728 59.901 58.200 -0.045 0.000 0.993 196 S CB -0.128 63.055 63.200 -0.029 0.000 0.808 196 S HN 0.569 nan 8.310 nan 0.000 0.478 197 S N -0.432 115.249 115.700 -0.031 0.000 2.556 197 S HA 0.323 4.792 4.470 -0.001 0.000 0.216 197 S C 1.337 175.948 174.600 0.019 0.000 0.970 197 S CA -0.286 57.912 58.200 -0.004 0.000 0.912 197 S CB 0.083 63.273 63.200 -0.017 0.000 0.790 197 S HN 0.393 nan 8.310 nan 0.000 0.504 198 L N 0.506 121.722 121.223 -0.012 0.000 2.467 198 L HA 0.337 4.676 4.340 -0.001 0.000 0.213 198 L C 1.430 178.343 176.870 0.071 0.000 1.053 198 L CA 0.437 55.300 54.840 0.038 0.000 0.847 198 L CB -0.075 41.975 42.059 -0.015 0.000 1.075 198 L HN 0.268 nan 8.230 nan 0.000 0.479 199 S N 0.365 116.054 115.700 -0.019 0.000 2.727 199 S HA -0.073 4.396 4.470 -0.001 0.000 0.226 199 S C 1.280 175.931 174.600 0.084 0.000 0.963 199 S CA 0.179 58.403 58.200 0.039 0.000 0.950 199 S CB -0.210 62.966 63.200 -0.041 0.000 0.779 199 S HN 0.348 nan 8.310 nan 0.000 0.532 200 E N 1.242 121.492 120.200 0.083 0.000 2.068 200 E HA -0.163 4.186 4.350 -0.001 0.000 0.207 200 E C 0.260 176.925 176.600 0.108 0.000 1.032 200 E CA 1.060 57.512 56.400 0.087 0.000 0.839 200 E CB 0.117 29.874 29.700 0.094 0.000 0.758 200 E HN 0.434 nan 8.360 nan 0.000 0.457 201 E N 0.186 120.472 120.200 0.144 0.000 2.234 201 E HA 0.242 4.591 4.350 -0.001 0.000 0.266 201 E C -0.988 175.743 176.600 0.219 0.000 0.877 201 E CA -0.167 56.326 56.400 0.155 0.000 0.758 201 E CB 1.929 31.710 29.700 0.137 0.000 1.170 201 E HN 0.101 nan 8.360 nan 0.000 0.415 202 E N 4.585 124.917 120.200 0.220 0.000 2.460 202 E HA 0.269 4.618 4.350 -0.001 0.000 0.249 202 E C -0.734 175.993 176.600 0.212 0.000 0.962 202 E CA -0.260 56.329 56.400 0.314 0.000 0.787 202 E CB 0.528 30.451 29.700 0.371 0.000 1.341 202 E HN 0.461 nan 8.360 nan 0.000 0.407 203 I N 4.492 125.149 120.570 0.144 0.000 2.577 203 I HA 0.455 4.624 4.170 -0.001 0.000 0.300 203 I C 0.566 176.612 176.117 -0.119 0.000 0.990 203 I CA -1.208 60.132 61.300 0.068 0.000 1.283 203 I CB 1.110 39.209 38.000 0.165 0.000 1.411 203 I HN 0.452 nan 8.210 nan 0.000 0.515 204 I N 0.361 120.858 120.570 -0.122 0.000 2.509 204 I HA 0.491 4.661 4.170 -0.001 0.000 0.293 204 I C -1.601 174.543 176.117 0.044 0.000 1.020 204 I CA -0.471 60.667 61.300 -0.271 0.000 1.088 204 I CB 2.059 39.851 38.000 -0.347 0.000 1.267 204 I HN 0.279 nan 8.210 nan 0.000 0.430 205 F N 6.154 125.940 119.950 -0.274 0.000 2.307 205 F HA 0.558 5.085 4.527 -0.001 0.000 0.369 205 F C -2.263 173.414 175.800 -0.206 0.000 1.076 205 F CA -2.673 55.203 58.000 -0.207 0.000 1.149 205 F CB 0.674 39.570 39.000 -0.172 0.000 1.410 205 F HN 0.303 nan 8.300 nan 0.000 0.481 206 P HA 0.119 nan 4.420 nan 0.000 0.269 206 P C -2.460 174.729 177.300 -0.185 0.000 1.209 206 P CA -0.938 62.098 63.100 -0.107 0.000 0.776 206 P CB 0.108 31.741 31.700 -0.112 0.000 0.876 207 P HA 0.011 nan 4.420 nan 0.000 0.269 207 P C -0.661 176.549 177.300 -0.149 0.000 1.217 207 P CA 0.394 63.437 63.100 -0.095 0.000 0.783 207 P CB 0.127 31.843 31.700 0.026 0.000 0.898 208 Y N 0.198 120.499 120.300 0.002 0.000 2.301 208 Y HA 0.148 4.697 4.550 -0.002 0.000 0.328 208 Y C 1.508 177.373 175.900 -0.058 0.000 1.242 208 Y CA 0.171 58.243 58.100 -0.046 0.000 1.323 208 Y CB 0.245 38.668 38.460 -0.061 0.000 1.266 208 Y HN 0.274 nan 8.280 nan 0.000 0.527 209 N N 0.343 119.091 118.700 0.080 0.000 2.467 209 N HA 0.131 4.870 4.740 -0.001 0.000 0.262 209 N C 0.738 176.244 175.510 -0.006 0.000 1.234 209 N CA 0.527 53.584 53.050 0.011 0.000 0.952 209 N CB 1.365 39.836 38.487 -0.027 0.000 1.158 209 N HN 0.870 nan 8.380 nan 0.000 0.463 210 A N 2.014 124.826 122.820 -0.013 0.000 1.908 210 A HA -0.180 4.139 4.320 -0.001 0.000 0.218 210 A C 1.836 179.389 177.584 -0.052 0.000 1.181 210 A CA 1.506 53.528 52.037 -0.026 0.000 0.627 210 A CB -0.443 18.545 19.000 -0.019 0.000 0.818 210 A HN 0.814 nan 8.150 nan 0.000 0.445 211 E N -0.455 119.713 120.200 -0.053 0.000 2.077 211 E HA -0.204 4.145 4.350 -0.001 0.000 0.193 211 E C 2.060 178.583 176.600 -0.128 0.000 0.989 211 E CA 1.320 57.682 56.400 -0.063 0.000 0.800 211 E CB -0.183 29.494 29.700 -0.037 0.000 0.746 211 E HN 0.736 nan 8.360 nan 0.000 0.452 212 E N 0.631 120.698 120.200 -0.222 0.000 2.058 212 E HA -0.190 4.159 4.350 -0.001 0.000 0.194 212 E C 2.221 178.620 176.600 -0.335 0.000 0.997 212 E CA 0.837 56.925 56.400 -0.521 0.000 0.801 212 E CB -0.130 29.305 29.700 -0.442 0.000 0.746 212 E HN 0.258 nan 8.360 nan 0.000 0.450 213 L N 0.940 122.044 121.223 -0.198 0.000 2.275 213 L HA -0.170 4.169 4.340 -0.001 0.000 0.215 213 L C 2.212 179.003 176.870 -0.131 0.000 1.119 213 L CA 0.895 55.626 54.840 -0.182 0.000 0.790 213 L CB -0.293 41.706 42.059 -0.099 0.000 0.919 213 L HN 0.161 nan 8.230 nan 0.000 0.443 214 E N 0.050 120.190 120.200 -0.101 0.000 2.046 214 E HA -0.199 4.150 4.350 -0.001 0.000 0.190 214 E C 1.632 178.197 176.600 -0.058 0.000 0.982 214 E CA 1.188 57.545 56.400 -0.071 0.000 0.800 214 E CB -0.014 29.654 29.700 -0.054 0.000 0.756 214 E HN 0.402 nan 8.360 nan 0.000 0.449 215 D N 0.938 121.316 120.400 -0.036 0.000 2.126 215 D HA -0.184 4.455 4.640 -0.001 0.000 0.190 215 D C 1.878 178.172 176.300 -0.010 0.000 1.001 215 D CA 1.133 55.146 54.000 0.021 0.000 0.841 215 D CB -0.112 40.798 40.800 0.185 0.000 0.949 215 D HN 0.131 nan 8.370 nan 0.000 0.446 216 I N 0.029 120.565 120.570 -0.056 0.000 2.286 216 I HA -0.215 3.954 4.170 -0.001 0.000 0.248 216 I C 2.269 178.344 176.117 -0.070 0.000 1.115 216 I CA 0.753 62.002 61.300 -0.087 0.000 1.392 216 I CB -0.328 37.543 38.000 -0.214 0.000 1.065 216 I HN 0.097 nan 8.210 nan 0.000 0.418 217 L N 0.227 121.406 121.223 -0.072 0.000 2.072 217 L HA -0.133 4.206 4.340 -0.001 0.000 0.205 217 L C 2.670 179.509 176.870 -0.052 0.000 1.079 217 L CA 1.426 56.235 54.840 -0.052 0.000 0.752 217 L CB -0.671 41.352 42.059 -0.059 0.000 0.906 217 L HN 0.231 nan 8.230 nan 0.000 0.436 218 T N -0.886 113.632 114.554 -0.061 0.000 2.788 218 T HA -0.224 4.125 4.350 -0.001 0.000 0.268 218 T C 1.882 176.547 174.700 -0.058 0.000 1.044 218 T CA 1.123 63.182 62.100 -0.069 0.000 1.139 218 T CB -0.089 68.742 68.868 -0.061 0.000 0.867 218 T HN 0.183 nan 8.240 nan 0.000 0.454 219 K N 0.536 120.909 120.400 -0.044 0.000 2.365 219 K HA 0.042 4.361 4.320 -0.001 0.000 0.199 219 K C 2.171 178.738 176.600 -0.055 0.000 1.045 219 K CA 0.731 56.991 56.287 -0.045 0.000 0.962 219 K CB 0.111 32.592 32.500 -0.032 0.000 0.759 219 K HN 0.206 nan 8.250 nan 0.000 0.469 220 R N -1.282 119.194 120.500 -0.038 0.000 2.282 220 R HA 0.168 4.507 4.340 -0.001 0.000 0.195 220 R C 1.851 178.152 176.300 0.002 0.000 0.909 220 R CA 0.480 56.558 56.100 -0.037 0.000 1.039 220 R CB 0.400 30.706 30.300 0.010 0.000 1.015 220 R HN 0.048 nan 8.270 nan 0.000 0.513 221 A N 1.022 123.854 122.820 0.019 0.000 1.970 221 A HA -0.106 4.213 4.320 -0.001 0.000 0.216 221 A C 1.760 179.398 177.584 0.091 0.000 1.170 221 A CA 0.841 52.928 52.037 0.083 0.000 0.645 221 A CB -0.071 18.834 19.000 -0.158 0.000 0.816 221 A HN 0.224 nan 8.150 nan 0.000 0.447 222 Q N -1.127 118.656 119.800 -0.029 0.000 2.472 222 Q HA 0.077 4.416 4.340 -0.001 0.000 0.208 222 Q C 1.246 177.189 176.000 -0.096 0.000 0.958 222 Q CA 0.473 56.249 55.803 -0.045 0.000 0.932 222 Q CB -0.003 28.693 28.738 -0.070 0.000 1.007 222 Q HN 0.510 nan 8.270 nan 0.000 0.508 223 M N -1.332 118.146 119.600 -0.203 0.000 2.492 223 M HA 0.148 4.628 4.480 -0.001 0.000 0.255 223 M C 1.663 177.798 176.300 -0.275 0.000 1.139 223 M CA 0.417 55.413 55.300 -0.507 0.000 1.096 223 M CB -0.075 31.781 32.600 -1.240 0.000 1.360 223 M HN 0.152 nan 8.290 nan 0.000 0.480 224 A N -0.262 122.582 122.820 0.040 0.000 1.909 224 A HA 0.237 4.556 4.320 -0.001 0.000 0.209 224 A C 1.173 178.925 177.584 0.279 0.000 1.247 224 A CA 0.257 52.406 52.037 0.187 0.000 0.660 224 A CB -0.310 18.820 19.000 0.216 0.000 0.910 224 A HN 0.241 nan 8.150 nan 0.000 0.465 225 F N 0.132 120.198 119.950 0.193 0.000 2.139 225 F HA 0.361 4.887 4.527 -0.001 0.000 0.273 225 F C 1.390 177.228 175.800 0.062 0.000 1.058 225 F CA -0.506 57.583 58.000 0.148 0.000 1.149 225 F CB 0.429 39.443 39.000 0.024 0.000 1.739 225 F HN -0.021 nan 8.300 nan 0.000 0.536 226 K N -0.331 120.214 120.400 0.241 0.000 2.201 226 K HA 0.367 4.686 4.320 -0.001 0.000 0.267 226 K C -1.835 174.812 176.600 0.078 0.000 0.975 226 K CA -0.913 55.443 56.287 0.115 0.000 1.293 226 K CB -0.567 31.973 32.500 0.067 0.000 3.096 226 K HN 0.202 nan 8.250 nan 0.000 1.038 227 P HA -0.024 nan 4.420 nan 0.000 0.298 227 P C 0.212 177.519 177.300 0.013 0.000 1.404 227 P CA 0.164 63.278 63.100 0.023 0.000 0.795 227 P CB -0.489 31.220 31.700 0.014 0.000 1.842 228 G N -0.244 108.555 108.800 -0.000 0.000 3.284 228 G HA2 0.181 4.140 3.960 -0.001 0.000 0.251 228 G HA3 0.181 4.140 3.960 -0.001 0.000 0.251 228 G C 0.720 175.615 174.900 -0.008 0.000 0.913 228 G CA -0.180 44.911 45.100 -0.015 0.000 1.947 228 G HN 0.146 nan 8.290 nan 0.000 0.635 229 V N 0.538 120.456 119.914 0.006 0.000 3.129 229 V HA 0.228 4.347 4.120 -0.001 0.000 0.259 229 V C 0.881 176.974 176.094 -0.003 0.000 1.116 229 V CA 0.802 63.118 62.300 0.026 0.000 1.127 229 V CB -0.094 31.777 31.823 0.079 0.000 0.742 229 V HN 0.493 nan 8.190 nan 0.000 0.474 230 L N 1.436 122.609 121.223 -0.085 0.000 2.457 230 L HA 0.492 4.831 4.340 -0.001 0.000 0.266 230 L C -2.621 174.159 176.870 -0.150 0.000 0.979 230 L CA -1.695 53.035 54.840 -0.184 0.000 0.857 230 L CB 2.166 43.906 42.059 -0.532 0.000 1.213 230 L HN 0.070 nan 8.230 nan 0.000 0.418 231 P HA 0.107 nan 4.420 nan 0.000 0.266 231 P C -0.111 177.136 177.300 -0.090 0.000 1.195 231 P CA -0.141 62.916 63.100 -0.071 0.000 0.768 231 P CB 0.813 32.487 31.700 -0.043 0.000 0.838 232 D N 1.266 121.620 120.400 -0.076 0.000 2.133 232 D HA -0.211 4.428 4.640 -0.001 0.000 0.192 232 D C 1.647 177.909 176.300 -0.064 0.000 1.001 232 D CA 1.288 55.244 54.000 -0.073 0.000 0.844 232 D CB -0.407 40.360 40.800 -0.054 0.000 0.944 232 D HN 0.355 nan 8.370 nan 0.000 0.447 233 N N 0.089 118.760 118.700 -0.049 0.000 2.192 233 N HA -0.130 4.609 4.740 -0.001 0.000 0.188 233 N C 1.746 177.229 175.510 -0.045 0.000 1.013 233 N CA 0.462 53.489 53.050 -0.038 0.000 0.863 233 N CB -0.159 38.313 38.487 -0.025 0.000 0.990 233 N HN 0.075 nan 8.380 nan 0.000 0.430 234 V N 1.071 120.952 119.914 -0.055 0.000 2.343 234 V HA -0.187 3.933 4.120 -0.001 0.000 0.247 234 V C 2.336 178.385 176.094 -0.075 0.000 1.051 234 V CA 1.215 63.479 62.300 -0.060 0.000 1.036 234 V CB -0.253 31.534 31.823 -0.061 0.000 0.654 234 V HN 0.274 nan 8.190 nan 0.000 0.451 235 I N -0.396 120.121 120.570 -0.088 0.000 2.286 235 I HA -0.215 3.954 4.170 -0.001 0.000 0.245 235 I C 2.549 178.624 176.117 -0.070 0.000 1.104 235 I CA 1.515 62.762 61.300 -0.088 0.000 1.397 235 I CB -0.290 37.646 38.000 -0.107 0.000 1.072 235 I HN 0.246 nan 8.210 nan 0.000 0.417 236 K N 0.804 121.167 120.400 -0.061 0.000 2.103 236 K HA -0.170 4.149 4.320 -0.001 0.000 0.207 236 K C 1.992 178.563 176.600 -0.049 0.000 1.048 236 K CA 1.284 57.542 56.287 -0.049 0.000 0.930 236 K CB 0.168 32.645 32.500 -0.038 0.000 0.716 236 K HN 0.191 nan 8.250 nan 0.000 0.444 237 L N 0.099 121.286 121.223 -0.059 0.000 2.168 237 L HA -0.110 4.229 4.340 -0.001 0.000 0.203 237 L C 2.569 179.379 176.870 -0.100 0.000 1.078 237 L CA 0.794 55.589 54.840 -0.076 0.000 0.780 237 L CB -1.210 40.793 42.059 -0.094 0.000 0.939 237 L HN 0.393 nan 8.230 nan 0.000 0.451 238 C N 0.456 119.697 119.300 -0.098 0.000 2.391 238 C HA -0.241 4.218 4.460 -0.001 0.000 0.276 238 C C 3.066 178.022 174.990 -0.057 0.000 1.217 238 C CA 1.160 60.130 59.018 -0.081 0.000 1.766 238 C CB -0.688 27.018 27.740 -0.056 0.000 2.046 238 C HN 0.591 nan 8.230 nan 0.000 0.475 239 A N -0.379 122.409 122.820 -0.054 0.000 1.855 239 A HA 0.155 4.474 4.320 -0.001 0.000 0.215 239 A C 2.352 179.917 177.584 -0.032 0.000 1.191 239 A CA 1.933 53.944 52.037 -0.044 0.000 0.613 239 A CB -1.075 17.894 19.000 -0.052 0.000 0.829 239 A HN 0.693 nan 8.150 nan 0.000 0.442 240 A N -0.615 122.184 122.820 -0.034 0.000 2.067 240 A HA 0.107 4.427 4.320 -0.001 0.000 0.219 240 A C 2.103 179.678 177.584 -0.015 0.000 1.158 240 A CA 1.064 53.089 52.037 -0.021 0.000 0.661 240 A CB -0.476 18.513 19.000 -0.018 0.000 0.801 240 A HN 0.472 nan 8.150 nan 0.000 0.452 241 L N -0.949 120.256 121.223 -0.030 0.000 1.988 241 L HA -0.194 4.145 4.340 -0.001 0.000 0.207 241 L C 3.086 179.959 176.870 0.004 0.000 1.071 241 L CA 1.434 56.261 54.840 -0.021 0.000 0.744 241 L CB -0.567 41.454 42.059 -0.063 0.000 0.893 241 L HN 0.442 nan 8.230 nan 0.000 0.433 242 A N -0.463 122.359 122.820 0.004 0.000 2.014 242 A HA -0.049 4.270 4.320 -0.001 0.000 0.218 242 A C 2.415 180.024 177.584 0.040 0.000 1.163 242 A CA 1.267 53.322 52.037 0.029 0.000 0.652 242 A CB -0.528 18.488 19.000 0.027 0.000 0.808 242 A HN 0.433 nan 8.150 nan 0.000 0.449 243 A N -0.708 122.126 122.820 0.023 0.000 2.019 243 A HA -0.145 4.174 4.320 -0.001 0.000 0.219 243 A C 2.178 179.767 177.584 0.008 0.000 1.164 243 A CA 1.500 53.551 52.037 0.023 0.000 0.644 243 A CB -0.394 18.611 19.000 0.008 0.000 0.805 243 A HN 0.310 nan 8.150 nan 0.000 0.449 244 R N 0.255 120.758 120.500 0.006 0.000 2.240 244 R HA 0.044 4.384 4.340 -0.001 0.000 0.203 244 R C -0.136 176.153 176.300 -0.018 0.000 1.011 244 R CA 0.584 56.679 56.100 -0.010 0.000 1.007 244 R CB -0.024 30.280 30.300 0.006 0.000 0.911 244 R HN 0.582 nan 8.270 nan 0.000 0.468 245 E N 0.492 120.712 120.200 0.033 0.000 3.012 245 E HA 0.101 4.450 4.350 -0.001 0.000 0.228 245 E C -1.065 175.662 176.600 0.212 0.000 1.184 245 E CA -0.279 56.187 56.400 0.110 0.000 1.407 245 E CB 0.032 29.809 29.700 0.128 0.000 1.438 245 E HN 0.268 nan 8.360 nan 0.000 0.435 246 H N -0.423 118.673 119.070 0.042 0.000 2.933 246 H HA -0.130 4.425 4.556 -0.001 0.000 0.301 246 H C 0.992 176.356 175.328 0.060 0.000 1.280 246 H CA 0.430 56.506 56.048 0.047 0.000 1.155 246 H CB -1.723 28.067 29.762 0.047 0.000 1.379 246 H HN 0.718 nan 8.280 nan 0.000 0.419 247 G N 0.819 109.689 108.800 0.117 0.000 2.449 247 G HA2 -0.350 3.609 3.960 -0.001 0.000 0.304 247 G HA3 -0.350 3.609 3.960 -0.001 0.000 0.304 247 G C 0.008 175.026 174.900 0.197 0.000 0.962 247 G CA 0.743 45.922 45.100 0.133 0.000 0.943 247 G HN 0.745 nan 8.290 nan 0.000 0.514 248 D N -0.243 120.256 120.400 0.166 0.000 2.317 248 D HA 0.541 5.180 4.640 -0.001 0.000 0.252 248 D C 1.304 177.688 176.300 0.139 0.000 1.174 248 D CA 0.269 54.368 54.000 0.164 0.000 0.866 248 D CB 0.982 41.858 40.800 0.125 0.000 1.127 248 D HN 0.212 nan 8.370 nan 0.000 0.467 249 A N 4.896 127.819 122.820 0.172 0.000 2.016 249 A HA -0.076 4.243 4.320 -0.001 0.000 0.217 249 A C 2.068 179.675 177.584 0.038 0.000 1.162 249 A CA 0.713 52.780 52.037 0.051 0.000 0.662 249 A CB -0.121 18.889 19.000 0.017 0.000 0.812 249 A HN 0.642 nan 8.150 nan 0.000 0.450 250 R N -0.615 119.926 120.500 0.069 0.000 2.153 250 R HA 0.033 4.373 4.340 -0.001 0.000 0.218 250 R C 2.259 178.585 176.300 0.044 0.000 1.072 250 R CA 0.716 56.847 56.100 0.052 0.000 0.990 250 R CB -0.164 30.169 30.300 0.056 0.000 0.889 250 R HN 0.478 nan 8.270 nan 0.000 0.452 251 R N 0.029 120.559 120.500 0.050 0.000 2.075 251 R HA -0.076 4.263 4.340 -0.001 0.000 0.230 251 R C 2.283 178.602 176.300 0.032 0.000 1.140 251 R CA 1.588 57.714 56.100 0.044 0.000 0.928 251 R CB -0.473 29.858 30.300 0.052 0.000 0.834 251 R HN 0.219 nan 8.270 nan 0.000 0.429 252 A N 0.956 123.789 122.820 0.022 0.000 2.054 252 A HA -0.200 4.120 4.320 -0.001 0.000 0.223 252 A C 2.102 179.696 177.584 0.015 0.000 1.169 252 A CA 1.462 53.501 52.037 0.004 0.000 0.655 252 A CB -0.533 18.454 19.000 -0.022 0.000 0.812 252 A HN 0.251 nan 8.150 nan 0.000 0.462 253 L N -1.413 119.824 121.223 0.024 0.000 2.145 253 L HA -0.065 4.274 4.340 -0.001 0.000 0.201 253 L C 2.151 179.054 176.870 0.055 0.000 1.075 253 L CA 1.039 55.903 54.840 0.040 0.000 0.773 253 L CB -0.537 41.542 42.059 0.032 0.000 0.936 253 L HN 0.253 nan 8.230 nan 0.000 0.451 254 D N 0.311 120.737 120.400 0.044 0.000 2.087 254 D HA -0.215 4.424 4.640 -0.001 0.000 0.192 254 D C 2.080 178.415 176.300 0.058 0.000 0.993 254 D CA 1.075 55.102 54.000 0.045 0.000 0.828 254 D CB -0.390 40.432 40.800 0.037 0.000 0.968 254 D HN -0.003 nan 8.370 nan 0.000 0.448 255 L N 0.287 121.539 121.223 0.048 0.000 2.085 255 L HA -0.226 4.113 4.340 -0.001 0.000 0.218 255 L C 2.295 179.206 176.870 0.069 0.000 1.080 255 L CA 1.411 56.277 54.840 0.044 0.000 0.776 255 L CB -0.555 41.515 42.059 0.019 0.000 0.891 255 L HN 0.100 nan 8.230 nan 0.000 0.437 256 L N -1.327 119.953 121.223 0.096 0.000 2.049 256 L HA -0.127 4.212 4.340 -0.001 0.000 0.203 256 L C 2.736 179.768 176.870 0.270 0.000 1.074 256 L CA 1.445 56.389 54.840 0.172 0.000 0.749 256 L CB -0.455 41.712 42.059 0.180 0.000 0.907 256 L HN 0.181 nan 8.230 nan 0.000 0.439 257 R N -0.673 119.958 120.500 0.219 0.000 2.097 257 R HA -0.186 4.153 4.340 -0.001 0.000 0.236 257 R C 2.095 178.526 176.300 0.218 0.000 1.135 257 R CA 2.414 58.647 56.100 0.222 0.000 0.934 257 R CB -0.606 29.723 30.300 0.049 0.000 0.846 257 R HN 0.318 nan 8.270 nan 0.000 0.431 258 V N 0.402 120.389 119.914 0.121 0.000 2.231 258 V HA -0.302 3.817 4.120 -0.001 0.000 0.248 258 V C 2.384 178.519 176.094 0.067 0.000 1.054 258 V CA 2.213 64.563 62.300 0.082 0.000 1.015 258 V CB -0.707 31.151 31.823 0.059 0.000 0.638 258 V HN 0.488 nan 8.190 nan 0.000 0.444 259 S N -0.144 115.605 115.700 0.083 0.000 2.408 259 S HA -0.301 4.168 4.470 -0.001 0.000 0.241 259 S C 1.961 176.542 174.600 -0.032 0.000 1.080 259 S CA 2.050 60.289 58.200 0.065 0.000 1.109 259 S CB -0.803 62.466 63.200 0.116 0.000 0.966 259 S HN 0.755 nan 8.310 nan 0.000 0.449 260 G N 0.369 109.188 108.800 0.032 0.000 2.404 260 G HA2 -0.144 3.816 3.960 -0.001 0.000 0.215 260 G HA3 -0.144 3.816 3.960 -0.001 0.000 0.215 260 G C 1.222 175.983 174.900 -0.231 0.000 1.174 260 G CA 0.749 45.703 45.100 -0.242 0.000 0.780 260 G HN 0.619 nan 8.290 nan 0.000 0.537 261 E N -0.037 120.189 120.200 0.044 0.000 2.118 261 E HA -0.080 4.269 4.350 -0.001 0.000 0.195 261 E C 2.390 178.938 176.600 -0.087 0.000 0.992 261 E CA 0.503 56.928 56.400 0.041 0.000 0.804 261 E CB -0.107 29.641 29.700 0.080 0.000 0.741 261 E HN 0.448 nan 8.360 nan 0.000 0.458 262 I N 0.783 121.267 120.570 -0.143 0.000 2.286 262 I HA -0.175 3.994 4.170 -0.001 0.000 0.245 262 I C 2.201 178.047 176.117 -0.452 0.000 1.104 262 I CA 0.651 61.829 61.300 -0.202 0.000 1.397 262 I CB -0.077 37.843 38.000 -0.133 0.000 1.072 262 I HN 0.038 nan 8.210 nan 0.000 0.417 263 A N -0.505 121.845 122.820 -0.783 0.000 2.239 263 A HA -0.143 4.176 4.320 -0.001 0.000 0.209 263 A C 2.053 179.396 177.584 -0.401 0.000 1.171 263 A CA 0.937 52.367 52.037 -1.012 0.000 0.768 263 A CB -0.441 17.960 19.000 -0.998 0.000 0.790 263 A HN 0.485 nan 8.150 nan 0.000 0.478 264 E N 0.150 120.181 120.200 -0.281 0.000 2.132 264 E HA -0.084 4.265 4.350 -0.001 0.000 0.193 264 E C 2.173 178.718 176.600 -0.091 0.000 0.951 264 E CA 0.525 56.831 56.400 -0.158 0.000 0.843 264 E CB 0.001 29.633 29.700 -0.113 0.000 0.807 264 E HN 0.725 nan 8.360 nan 0.000 0.467 265 R N 0.111 120.563 120.500 -0.081 0.000 2.189 265 R HA 0.049 4.388 4.340 -0.001 0.000 0.218 265 R C 1.512 177.800 176.300 -0.020 0.000 1.074 265 R CA 0.774 56.852 56.100 -0.037 0.000 0.991 265 R CB -0.223 30.063 30.300 -0.023 0.000 0.883 265 R HN 0.140 nan 8.270 nan 0.000 0.457 266 M N 2.160 121.742 119.600 -0.031 0.000 2.729 266 M HA 0.139 4.618 4.480 -0.001 0.000 0.229 266 M C -0.589 175.723 176.300 0.020 0.000 1.280 266 M CA 0.123 55.439 55.300 0.027 0.000 1.012 266 M CB 0.125 32.793 32.600 0.114 0.000 1.603 266 M HN 0.075 nan 8.290 nan 0.000 0.452 267 K N 2.969 123.363 120.400 -0.010 0.000 4.298 267 K HA -0.202 4.117 4.320 -0.001 0.000 0.272 267 K C -0.479 176.126 176.600 0.008 0.000 0.757 267 K CA 0.745 57.027 56.287 -0.007 0.000 0.665 267 K CB -1.657 30.844 32.500 0.002 0.000 1.918 267 K HN 0.544 nan 8.250 nan 0.000 0.412 268 D N -1.357 119.045 120.400 0.003 0.000 2.596 268 D HA 0.095 4.735 4.640 -0.001 0.000 0.234 268 D C -0.524 175.774 176.300 -0.004 0.000 1.181 268 D CA -0.840 53.173 54.000 0.021 0.000 0.856 268 D CB 1.680 42.522 40.800 0.070 0.000 1.498 268 D HN -0.060 nan 8.370 nan 0.000 0.446 269 T N 0.112 114.668 114.554 0.003 0.000 3.218 269 T HA 0.240 4.589 4.350 -0.001 0.000 0.241 269 T C -0.265 174.438 174.700 0.004 0.000 0.929 269 T CA -0.148 61.944 62.100 -0.013 0.000 0.979 269 T CB -0.732 68.130 68.868 -0.010 0.000 1.129 269 T HN 0.412 nan 8.240 nan 0.000 0.559 270 K N 0.046 120.462 120.400 0.027 0.000 2.428 270 K HA 0.693 5.012 4.320 -0.001 0.000 0.279 270 K C -1.986 174.680 176.600 0.110 0.000 1.041 270 K CA -0.784 55.536 56.287 0.054 0.000 0.887 270 K CB 2.109 34.644 32.500 0.058 0.000 1.535 270 K HN 0.033 nan 8.250 nan 0.000 0.417 271 V N 1.461 121.458 119.914 0.138 0.000 2.876 271 V HA 0.548 4.667 4.120 -0.001 0.000 0.312 271 V C -1.539 174.696 176.094 0.235 0.000 1.085 271 V CA -0.666 61.789 62.300 0.258 0.000 0.945 271 V CB 2.090 33.994 31.823 0.135 0.000 1.017 271 V HN 0.688 nan 8.190 nan 0.000 0.428 272 K N 3.720 124.309 120.400 0.315 0.000 2.371 272 K HA 0.481 4.800 4.320 -0.001 0.000 0.251 272 K C 0.495 177.099 176.600 0.006 0.000 0.934 272 K CA -0.746 55.533 56.287 -0.013 0.000 0.798 272 K CB 2.512 34.817 32.500 -0.324 0.000 1.204 272 K HN 0.659 nan 8.250 nan 0.000 0.427 273 E N 1.435 121.635 120.200 -0.001 0.000 2.169 273 E HA -0.282 4.067 4.350 -0.001 0.000 0.202 273 E C 0.889 177.539 176.600 0.083 0.000 1.016 273 E CA 1.829 58.247 56.400 0.031 0.000 0.817 273 E CB 0.137 29.874 29.700 0.062 0.000 0.736 273 E HN 0.477 nan 8.360 nan 0.000 0.462 274 E N -0.257 119.942 120.200 -0.001 0.000 2.160 274 E HA -0.191 4.159 4.350 -0.001 0.000 0.195 274 E C 1.632 178.253 176.600 0.034 0.000 0.991 274 E CA 0.996 57.392 56.400 -0.006 0.000 0.810 274 E CB -0.207 29.388 29.700 -0.175 0.000 0.742 274 E HN 0.376 nan 8.360 nan 0.000 0.466 275 Y N -0.638 119.703 120.300 0.068 0.000 2.293 275 Y HA -0.100 4.449 4.550 -0.001 0.000 0.291 275 Y C 2.193 178.117 175.900 0.040 0.000 1.137 275 Y CA 0.333 58.462 58.100 0.048 0.000 1.202 275 Y CB -0.591 37.885 38.460 0.028 0.000 0.990 275 Y HN -0.067 nan 8.280 nan 0.000 0.537 276 V N -1.399 118.605 119.914 0.150 0.000 2.323 276 V HA -0.287 3.832 4.120 -0.001 0.000 0.244 276 V C 1.862 177.942 176.094 -0.023 0.000 1.041 276 V CA 1.626 63.931 62.300 0.009 0.000 1.025 276 V CB -0.746 30.997 31.823 -0.133 0.000 0.656 276 V HN 0.290 nan 8.190 nan 0.000 0.451 277 Y N -1.021 119.315 120.300 0.059 0.000 2.224 277 Y HA -0.262 4.288 4.550 -0.001 0.000 0.289 277 Y C 2.401 178.334 175.900 0.054 0.000 1.146 277 Y CA 1.979 60.105 58.100 0.044 0.000 1.182 277 Y CB -0.520 37.954 38.460 0.024 0.000 0.983 277 Y HN 0.178 nan 8.280 nan 0.000 0.524 278 M N -0.529 119.206 119.600 0.225 0.000 2.067 278 M HA -0.219 4.260 4.480 -0.001 0.000 0.260 278 M C 2.464 178.842 176.300 0.131 0.000 1.069 278 M CA 1.941 57.343 55.300 0.170 0.000 1.117 278 M CB -0.453 32.269 32.600 0.202 0.000 1.334 278 M HN 0.239 nan 8.290 nan 0.000 0.407 279 A N 0.219 123.110 122.820 0.119 0.000 1.869 279 A HA -0.325 3.994 4.320 -0.001 0.000 0.218 279 A C 2.069 179.697 177.584 0.072 0.000 1.203 279 A CA 2.560 54.647 52.037 0.083 0.000 0.638 279 A CB -1.091 17.951 19.000 0.070 0.000 0.831 279 A HN 0.580 nan 8.150 nan 0.000 0.450 280 K N -0.275 120.166 120.400 0.070 0.000 2.032 280 K HA -0.291 4.028 4.320 -0.001 0.000 0.218 280 K C 1.956 178.599 176.600 0.072 0.000 1.054 280 K CA 2.283 58.610 56.287 0.067 0.000 0.941 280 K CB -0.331 32.216 32.500 0.078 0.000 0.720 280 K HN 0.661 nan 8.250 nan 0.000 0.449 281 E N 0.150 120.402 120.200 0.086 0.000 2.023 281 E HA -0.243 4.106 4.350 -0.001 0.000 0.196 281 E C 2.181 178.816 176.600 0.058 0.000 1.003 281 E CA 1.507 57.950 56.400 0.072 0.000 0.809 281 E CB -0.138 29.607 29.700 0.074 0.000 0.755 281 E HN 0.437 nan 8.360 nan 0.000 0.449 282 E N 0.610 120.847 120.200 0.061 0.000 2.114 282 E HA -0.250 4.099 4.350 -0.001 0.000 0.199 282 E C 2.085 178.711 176.600 0.043 0.000 1.008 282 E CA 1.135 57.565 56.400 0.050 0.000 0.810 282 E CB -0.103 29.628 29.700 0.052 0.000 0.739 282 E HN 0.245 nan 8.360 nan 0.000 0.456 283 I N 0.709 121.307 120.570 0.045 0.000 2.179 283 I HA -0.254 3.915 4.170 -0.001 0.000 0.242 283 I C 2.508 178.647 176.117 0.037 0.000 1.088 283 I CA 0.851 62.175 61.300 0.040 0.000 1.357 283 I CB -0.209 37.816 38.000 0.042 0.000 1.051 283 I HN 0.122 nan 8.210 nan 0.000 0.409 284 E N 0.979 121.203 120.200 0.041 0.000 2.035 284 E HA -0.266 4.083 4.350 -0.001 0.000 0.204 284 E C 2.181 178.800 176.600 0.032 0.000 1.025 284 E CA 1.413 57.836 56.400 0.038 0.000 0.835 284 E CB -0.468 29.257 29.700 0.041 0.000 0.764 284 E HN 0.373 nan 8.360 nan 0.000 0.457 285 R N 0.396 120.916 120.500 0.032 0.000 2.224 285 R HA -0.228 4.111 4.340 -0.001 0.000 0.255 285 R C 1.924 178.239 176.300 0.024 0.000 1.130 285 R CA 2.140 58.256 56.100 0.027 0.000 0.957 285 R CB -0.403 29.914 30.300 0.028 0.000 0.907 285 R HN 0.334 nan 8.270 nan 0.000 0.446 286 D N -0.870 119.544 120.400 0.025 0.000 2.183 286 D HA -0.109 4.530 4.640 -0.001 0.000 0.205 286 D C 1.908 178.221 176.300 0.021 0.000 0.962 286 D CA 0.545 54.558 54.000 0.021 0.000 0.849 286 D CB -0.295 40.518 40.800 0.021 0.000 0.978 286 D HN 0.281 nan 8.370 nan 0.000 0.488 287 R N 1.377 121.891 120.500 0.024 0.000 2.112 287 R HA -0.158 4.181 4.340 -0.001 0.000 0.242 287 R C 2.184 178.496 176.300 0.021 0.000 1.137 287 R CA 1.570 57.684 56.100 0.023 0.000 0.944 287 R CB -0.633 29.683 30.300 0.026 0.000 0.857 287 R HN 0.055 nan 8.270 nan 0.000 0.435 288 V N 1.061 120.987 119.914 0.021 0.000 2.407 288 V HA -0.114 4.005 4.120 -0.001 0.000 0.245 288 V C 2.667 178.771 176.094 0.017 0.000 1.041 288 V CA 1.403 63.715 62.300 0.019 0.000 1.040 288 V CB -0.490 31.345 31.823 0.020 0.000 0.671 288 V HN 0.382 nan 8.190 nan 0.000 0.455 289 R N 0.205 120.715 120.500 0.017 0.000 2.091 289 R HA -0.189 4.150 4.340 -0.001 0.000 0.238 289 R C 2.142 178.450 176.300 0.015 0.000 1.136 289 R CA 2.260 58.368 56.100 0.015 0.000 0.959 289 R CB -1.050 29.259 30.300 0.015 0.000 0.856 289 R HN 0.683 nan 8.270 nan 0.000 0.437 290 D N 0.431 120.841 120.400 0.016 0.000 2.087 290 D HA -0.160 4.479 4.640 -0.001 0.000 0.192 290 D C 2.043 178.353 176.300 0.017 0.000 0.993 290 D CA 1.079 55.089 54.000 0.016 0.000 0.828 290 D CB -0.163 40.647 40.800 0.017 0.000 0.968 290 D HN 0.076 nan 8.370 nan 0.000 0.448 291 I N 1.431 122.011 120.570 0.017 0.000 2.118 291 I HA -0.251 3.918 4.170 -0.001 0.000 0.241 291 I C 2.734 178.861 176.117 0.016 0.000 1.070 291 I CA 0.860 62.170 61.300 0.017 0.000 1.327 291 I CB -0.965 37.045 38.000 0.017 0.000 1.034 291 I HN 0.230 nan 8.210 nan 0.000 0.405 292 I N 0.286 120.864 120.570 0.014 0.000 2.361 292 I HA -0.305 3.864 4.170 -0.001 0.000 0.251 292 I C 2.441 178.565 176.117 0.011 0.000 1.133 292 I CA 1.222 62.528 61.300 0.010 0.000 1.413 292 I CB 0.084 38.089 38.000 0.007 0.000 1.073 292 I HN 0.152 nan 8.210 nan 0.000 0.424 293 L N 1.164 122.395 121.223 0.014 0.000 2.017 293 L HA -0.135 4.204 4.340 -0.001 0.000 0.208 293 L C 2.130 179.014 176.870 0.023 0.000 1.073 293 L CA 2.387 57.237 54.840 0.017 0.000 0.745 293 L CB -1.160 40.910 42.059 0.017 0.000 0.894 293 L HN 0.445 nan 8.230 nan 0.000 0.432 294 T N -1.530 113.038 114.554 0.024 0.000 3.607 294 T HA 0.315 4.665 4.350 -0.001 0.000 0.225 294 T C -0.086 174.633 174.700 0.031 0.000 0.904 294 T CA -0.429 61.688 62.100 0.028 0.000 0.962 294 T CB -0.918 67.965 68.868 0.025 0.000 1.221 294 T HN -0.029 nan 8.240 nan 0.000 0.641 295 L N 1.995 123.238 121.223 0.033 0.000 2.346 295 L HA 0.592 4.931 4.340 -0.001 0.000 0.276 295 L C -2.369 174.536 176.870 0.057 0.000 1.006 295 L CA -2.525 52.337 54.840 0.036 0.000 0.817 295 L CB 1.763 43.834 42.059 0.021 0.000 1.272 295 L HN 0.078 nan 8.230 nan 0.000 0.421 296 P HA -0.046 nan 4.420 nan 0.000 0.262 296 P C 0.809 178.197 177.300 0.146 0.000 1.182 296 P CA 0.207 63.382 63.100 0.125 0.000 0.761 296 P CB 0.200 31.980 31.700 0.134 0.000 0.795 297 F N 3.722 123.680 119.950 0.013 0.000 2.135 297 F HA -0.339 4.188 4.527 -0.000 0.000 0.300 297 F C 1.984 177.755 175.800 -0.049 0.000 1.074 297 F CA 1.973 59.945 58.000 -0.045 0.000 1.262 297 F CB -0.198 38.734 39.000 -0.114 0.000 1.013 297 F HN 0.461 nan 8.300 nan 0.000 0.489 298 H N -1.430 117.775 119.070 0.224 0.000 2.470 298 H HA 0.029 4.584 4.556 -0.002 0.000 0.289 298 H C 2.513 177.863 175.328 0.036 0.000 1.033 298 H CA 1.258 57.403 56.048 0.162 0.000 1.331 298 H CB -0.116 29.784 29.762 0.230 0.000 1.414 298 H HN 0.288 nan 8.280 nan 0.000 0.545 299 S N 0.086 115.860 115.700 0.125 0.000 2.388 299 S HA -0.037 4.433 4.470 -0.001 0.000 0.223 299 S C 2.009 176.608 174.600 -0.001 0.000 1.034 299 S CA 0.458 58.686 58.200 0.047 0.000 0.963 299 S CB 0.333 63.559 63.200 0.044 0.000 0.827 299 S HN 0.356 nan 8.310 nan 0.000 0.481 300 K N 0.640 121.018 120.400 -0.037 0.000 2.113 300 K HA -0.128 4.191 4.320 -0.001 0.000 0.208 300 K C 1.841 178.382 176.600 -0.098 0.000 1.047 300 K CA 1.049 57.287 56.287 -0.082 0.000 0.928 300 K CB -0.249 32.167 32.500 -0.139 0.000 0.716 300 K HN 0.175 nan 8.250 nan 0.000 0.446 301 L N 0.381 121.536 121.223 -0.114 0.000 2.005 301 L HA -0.149 4.190 4.340 -0.001 0.000 0.207 301 L C 2.118 179.061 176.870 0.122 0.000 1.072 301 L CA 1.384 56.207 54.840 -0.028 0.000 0.744 301 L CB -0.457 41.645 42.059 0.070 0.000 0.895 301 L HN -0.083 nan 8.230 nan 0.000 0.433 302 V N -0.435 119.525 119.914 0.076 0.000 2.392 302 V HA -0.274 3.846 4.120 -0.001 0.000 0.249 302 V C 2.406 178.509 176.094 0.014 0.000 1.059 302 V CA 1.604 63.897 62.300 -0.012 0.000 1.051 302 V CB -0.702 31.035 31.823 -0.143 0.000 0.658 302 V HN 0.457 nan 8.190 nan 0.000 0.455 303 L N -0.152 121.073 121.223 0.003 0.000 2.027 303 L HA -0.124 4.215 4.340 -0.001 0.000 0.206 303 L C 2.302 179.175 176.870 0.005 0.000 1.074 303 L CA 2.389 57.229 54.840 0.000 0.000 0.745 303 L CB -0.715 41.340 42.059 -0.008 0.000 0.898 303 L HN 0.346 nan 8.230 nan 0.000 0.433 304 M N 0.060 119.660 119.600 -0.000 0.000 2.106 304 M HA -0.186 4.293 4.480 -0.001 0.000 0.259 304 M C 2.157 178.464 176.300 0.010 0.000 1.068 304 M CA 2.245 57.541 55.300 -0.006 0.000 1.100 304 M CB -0.655 31.928 32.600 -0.029 0.000 1.351 304 M HN 0.346 nan 8.290 nan 0.000 0.404 305 A N -0.803 122.039 122.820 0.037 0.000 1.858 305 A HA -0.115 4.204 4.320 -0.001 0.000 0.216 305 A C 2.122 179.724 177.584 0.030 0.000 1.190 305 A CA 2.090 54.153 52.037 0.043 0.000 0.617 305 A CB -1.396 17.658 19.000 0.090 0.000 0.827 305 A HN 0.409 nan 8.150 nan 0.000 0.443 306 V N -0.253 119.679 119.914 0.029 0.000 2.546 306 V HA -0.251 3.868 4.120 -0.001 0.000 0.254 306 V C 2.455 178.558 176.094 0.015 0.000 1.076 306 V CA 1.897 64.209 62.300 0.021 0.000 1.087 306 V CB -0.905 30.928 31.823 0.016 0.000 0.674 306 V HN 0.373 nan 8.190 nan 0.000 0.470 307 V N -0.008 119.912 119.914 0.011 0.000 2.255 307 V HA -0.177 3.942 4.120 -0.001 0.000 0.243 307 V C 2.396 178.494 176.094 0.006 0.000 1.038 307 V CA 2.275 64.579 62.300 0.007 0.000 1.008 307 V CB -0.468 31.356 31.823 0.002 0.000 0.645 307 V HN 0.611 nan 8.190 nan 0.000 0.449 308 S N -0.176 115.528 115.700 0.005 0.000 2.500 308 S HA -0.003 4.466 4.470 -0.001 0.000 0.239 308 S C 1.676 176.279 174.600 0.005 0.000 0.989 308 S CA 0.891 59.093 58.200 0.003 0.000 0.951 308 S CB -0.120 63.080 63.200 -0.000 0.000 0.759 308 S HN 0.381 nan 8.310 nan 0.000 0.523 309 I N 0.325 120.900 120.570 0.009 0.000 2.927 309 I HA 0.099 4.269 4.170 -0.001 0.000 0.268 309 I C 1.256 177.378 176.117 0.008 0.000 1.153 309 I CA 0.343 61.649 61.300 0.010 0.000 1.459 309 I CB -1.238 36.771 38.000 0.015 0.000 1.149 309 I HN 0.161 nan 8.210 nan 0.000 0.443 317 S N 0.012 115.721 115.700 0.014 0.000 2.810 317 S HA 0.954 5.423 4.470 -0.001 0.000 0.315 317 S C 0.058 174.668 174.600 0.018 0.000 1.138 317 S CA -0.261 57.948 58.200 0.014 0.000 0.889 317 S CB 1.976 65.185 63.200 0.015 0.000 1.236 317 S HN 1.490 nan 8.310 nan 0.000 0.548 318 T N -1.904 112.661 114.554 0.019 0.000 2.856 318 T HA 0.464 4.813 4.350 -0.001 0.000 0.283 318 T C 1.291 176.009 174.700 0.030 0.000 1.008 318 T CA -0.081 62.032 62.100 0.022 0.000 0.997 318 T CB 0.909 69.788 68.868 0.017 0.000 0.992 318 T HN 0.716 nan 8.240 nan 0.000 0.454 319 T N 1.570 116.140 114.554 0.027 0.000 2.684 319 T HA -0.176 4.174 4.350 -0.001 0.000 0.267 319 T C 2.211 176.946 174.700 0.059 0.000 1.032 319 T CA 1.806 63.925 62.100 0.031 0.000 1.155 319 T CB -1.374 67.499 68.868 0.008 0.000 0.857 319 T HN 0.931 nan 8.240 nan 0.000 0.457 320 G N 1.758 110.589 108.800 0.051 0.000 2.511 320 G HA2 -0.022 3.937 3.960 -0.001 0.000 0.216 320 G HA3 -0.022 3.937 3.960 -0.001 0.000 0.216 320 G C 1.960 176.922 174.900 0.104 0.000 1.218 320 G CA 1.191 46.337 45.100 0.076 0.000 0.788 320 G HN 0.760 nan 8.290 nan 0.000 0.560 321 A N -0.143 122.717 122.820 0.066 0.000 2.024 321 A HA 0.042 4.361 4.320 -0.001 0.000 0.220 321 A C 2.594 180.223 177.584 0.076 0.000 1.164 321 A CA 2.085 54.157 52.037 0.059 0.000 0.643 321 A CB -0.504 18.515 19.000 0.032 0.000 0.806 321 A HN 0.335 nan 8.150 nan 0.000 0.451 322 V N -1.812 118.156 119.914 0.089 0.000 2.270 322 V HA -0.259 3.860 4.120 -0.001 0.000 0.245 322 V C 2.311 178.500 176.094 0.158 0.000 1.043 322 V CA 1.931 64.290 62.300 0.098 0.000 1.014 322 V CB -1.256 30.612 31.823 0.074 0.000 0.645 322 V HN 0.650 nan 8.190 nan 0.000 0.447 323 Y N 1.072 121.409 120.300 0.062 0.000 2.207 323 Y HA -0.233 4.317 4.550 -0.002 0.000 0.287 323 Y C 2.566 178.565 175.900 0.165 0.000 1.156 323 Y CA 1.967 60.139 58.100 0.119 0.000 1.182 323 Y CB -0.211 38.291 38.460 0.069 0.000 0.979 323 Y HN 0.346 nan 8.280 nan 0.000 0.521 324 E N -0.860 119.425 120.200 0.141 0.000 2.012 324 E HA -0.225 4.124 4.350 -0.001 0.000 0.197 324 E C 2.024 178.618 176.600 -0.010 0.000 1.007 324 E CA 2.412 58.840 56.400 0.046 0.000 0.816 324 E CB -0.282 29.457 29.700 0.065 0.000 0.762 324 E HN 0.585 nan 8.360 nan 0.000 0.451 325 T N -0.767 113.801 114.554 0.024 0.000 3.007 325 T HA -0.181 4.169 4.350 -0.001 0.000 0.270 325 T C 1.647 176.354 174.700 0.011 0.000 1.107 325 T CA 0.921 63.027 62.100 0.009 0.000 1.118 325 T CB -0.394 68.487 68.868 0.023 0.000 0.889 325 T HN 0.229 nan 8.240 nan 0.000 0.506 326 Y N 2.362 122.596 120.300 -0.110 0.000 2.133 326 Y HA 0.054 4.603 4.550 -0.002 0.000 0.287 326 Y C 1.967 177.759 175.900 -0.181 0.000 1.134 326 Y CA 0.845 58.861 58.100 -0.140 0.000 1.133 326 Y CB -0.621 37.741 38.460 -0.163 0.000 0.987 326 Y HN 0.130 nan 8.280 nan 0.000 0.502 327 L N 0.368 121.347 121.223 -0.407 0.000 2.127 327 L HA -0.273 4.066 4.340 -0.001 0.000 0.211 327 L C 2.061 178.766 176.870 -0.275 0.000 1.089 327 L CA 1.516 56.100 54.840 -0.427 0.000 0.757 327 L CB -0.749 41.123 42.059 -0.312 0.000 0.899 327 L HN 0.253 nan 8.230 nan 0.000 0.434 328 N N 0.268 118.856 118.700 -0.185 0.000 2.120 328 N HA -0.133 4.606 4.740 -0.001 0.000 0.188 328 N C 1.788 177.224 175.510 -0.123 0.000 1.024 328 N CA 1.317 54.296 53.050 -0.118 0.000 0.852 328 N CB -0.143 38.301 38.487 -0.072 0.000 1.003 328 N HN 0.337 nan 8.380 nan 0.000 0.424 329 I N -0.874 119.602 120.570 -0.156 0.000 2.480 329 I HA -0.134 4.035 4.170 -0.001 0.000 0.251 329 I C 1.749 177.773 176.117 -0.154 0.000 1.124 329 I CA 0.368 61.589 61.300 -0.132 0.000 1.444 329 I CB -0.335 37.598 38.000 -0.113 0.000 1.098 329 I HN 0.117 nan 8.210 nan 0.000 0.428 330 C N 1.396 120.539 119.300 -0.261 0.000 2.411 330 C HA -0.127 4.333 4.460 -0.001 0.000 0.279 330 C C 2.813 177.734 174.990 -0.115 0.000 1.288 330 C CA 1.006 59.902 59.018 -0.204 0.000 1.764 330 C CB -0.918 26.623 27.740 -0.331 0.000 1.974 330 C HN 0.435 nan 8.230 nan 0.000 0.498 331 K N 0.735 121.062 120.400 -0.122 0.000 2.044 331 K HA -0.113 4.206 4.320 -0.001 0.000 0.204 331 K C 2.094 178.663 176.600 -0.052 0.000 1.049 331 K CA 0.883 57.125 56.287 -0.076 0.000 0.945 331 K CB -0.274 32.181 32.500 -0.076 0.000 0.724 331 K HN 0.386 nan 8.250 nan 0.000 0.440 332 K N 1.062 121.430 120.400 -0.055 0.000 2.442 332 K HA -0.055 4.264 4.320 -0.001 0.000 0.198 332 K C 1.476 178.061 176.600 -0.025 0.000 1.044 332 K CA 0.694 56.959 56.287 -0.037 0.000 0.948 332 K CB 0.203 32.681 32.500 -0.038 0.000 0.762 332 K HN 0.099 nan 8.250 nan 0.000 0.472 333 L N -1.312 119.897 121.223 -0.024 0.000 2.749 333 L HA 0.224 4.563 4.340 -0.001 0.000 0.242 333 L C 0.570 177.444 176.870 0.008 0.000 1.103 333 L CA 0.223 55.064 54.840 0.002 0.000 0.906 333 L CB 0.785 42.857 42.059 0.022 0.000 1.228 333 L HN 0.324 nan 8.230 nan 0.000 0.517 334 G N 1.716 110.512 108.800 -0.007 0.000 2.353 334 G HA2 -0.201 3.758 3.960 -0.001 0.000 0.294 334 G HA3 -0.201 3.758 3.960 -0.001 0.000 0.294 334 G C -0.453 174.447 174.900 0.001 0.000 1.077 334 G CA 0.127 45.223 45.100 -0.007 0.000 1.098 334 G HN 0.102 nan 8.290 nan 0.000 0.511 335 V N 0.450 120.371 119.914 0.012 0.000 2.555 335 V HA 0.318 4.437 4.120 -0.001 0.000 0.283 335 V C 0.350 176.481 176.094 0.062 0.000 1.020 335 V CA -0.908 61.415 62.300 0.038 0.000 0.883 335 V CB 1.599 33.487 31.823 0.108 0.000 1.030 335 V HN 0.620 nan 8.190 nan 0.000 0.448 336 E N 2.944 123.182 120.200 0.063 0.000 2.604 336 E HA 0.286 4.635 4.350 -0.001 0.000 0.267 336 E C 0.806 177.484 176.600 0.130 0.000 0.970 336 E CA 1.081 57.523 56.400 0.069 0.000 0.956 336 E CB 1.040 30.781 29.700 0.069 0.000 0.939 336 E HN 0.848 nan 8.360 nan 0.000 0.465 337 A N 3.289 126.146 122.820 0.062 0.000 2.529 337 A HA 0.474 4.793 4.320 -0.001 0.000 0.243 337 A C -0.031 177.679 177.584 0.209 0.000 1.781 337 A CA 0.159 52.240 52.037 0.073 0.000 0.877 337 A CB 0.348 19.333 19.000 -0.026 0.000 1.601 337 A HN 0.542 nan 8.150 nan 0.000 0.674 338 V N -3.004 117.104 119.914 0.324 0.000 3.258 338 V HA 0.448 4.567 4.120 -0.001 0.000 0.299 338 V C -0.249 176.029 176.094 0.307 0.000 1.376 338 V CA -0.322 62.097 62.300 0.198 0.000 1.063 338 V CB 2.030 33.867 31.823 0.024 0.000 1.103 338 V HN 1.024 nan 8.190 nan 0.000 0.451 339 T N 1.961 116.605 114.554 0.149 0.000 2.932 339 T HA 0.046 4.395 4.350 -0.001 0.000 0.312 339 T C 0.935 175.647 174.700 0.019 0.000 1.071 339 T CA 0.685 62.841 62.100 0.094 0.000 1.128 339 T CB 0.758 69.624 68.868 -0.003 0.000 0.984 339 T HN 0.796 nan 8.240 nan 0.000 0.549 340 Q N 0.917 120.487 119.800 -0.384 0.000 2.226 340 Q HA -0.180 4.159 4.340 -0.001 0.000 0.204 340 Q C 2.253 178.048 176.000 -0.341 0.000 0.975 340 Q CA 1.138 56.413 55.803 -0.880 0.000 0.866 340 Q CB 0.014 28.061 28.738 -1.151 0.000 0.915 340 Q HN 0.423 nan 8.270 nan 0.000 0.440 341 R N 0.491 120.869 120.500 -0.203 0.000 2.096 341 R HA -0.091 4.248 4.340 -0.001 0.000 0.235 341 R C 2.054 178.301 176.300 -0.089 0.000 1.127 341 R CA 1.397 57.424 56.100 -0.121 0.000 0.968 341 R CB -0.297 29.954 30.300 -0.082 0.000 0.861 341 R HN 0.088 nan 8.270 nan 0.000 0.440 342 R N -0.098 120.357 120.500 -0.076 0.000 2.115 342 R HA 0.047 4.386 4.340 -0.001 0.000 0.226 342 R C 1.905 178.155 176.300 -0.082 0.000 1.100 342 R CA 1.173 57.234 56.100 -0.065 0.000 0.980 342 R CB -0.405 29.860 30.300 -0.059 0.000 0.875 342 R HN 0.229 nan 8.270 nan 0.000 0.445 343 V N 0.156 120.012 119.914 -0.096 0.000 2.548 343 V HA -0.124 3.996 4.120 -0.001 0.000 0.249 343 V C 2.344 178.390 176.094 -0.081 0.000 1.055 343 V CA 1.768 64.001 62.300 -0.111 0.000 1.065 343 V CB -0.556 31.238 31.823 -0.049 0.000 0.681 343 V HN 0.322 nan 8.190 nan 0.000 0.462 344 S N -0.313 115.335 115.700 -0.086 0.000 2.419 344 S HA -0.213 4.256 4.470 -0.001 0.000 0.233 344 S C 1.629 176.202 174.600 -0.045 0.000 1.016 344 S CA 1.816 59.978 58.200 -0.064 0.000 0.974 344 S CB -0.254 62.903 63.200 -0.072 0.000 0.786 344 S HN 0.664 nan 8.310 nan 0.000 0.492 345 D N 0.418 120.790 120.400 -0.047 0.000 2.394 345 D HA 0.210 4.849 4.640 -0.001 0.000 0.226 345 D C 1.898 178.179 176.300 -0.031 0.000 0.990 345 D CA 0.318 54.298 54.000 -0.033 0.000 0.902 345 D CB -0.231 40.551 40.800 -0.030 0.000 1.038 345 D HN 0.376 nan 8.370 nan 0.000 0.499 346 I N 1.517 122.060 120.570 -0.044 0.000 2.399 346 I HA -0.255 3.915 4.170 -0.001 0.000 0.254 346 I C 2.288 178.385 176.117 -0.034 0.000 1.146 346 I CA 0.747 62.022 61.300 -0.040 0.000 1.412 346 I CB -0.034 37.926 38.000 -0.066 0.000 1.076 346 I HN 0.010 nan 8.210 nan 0.000 0.432 347 I N 0.563 121.111 120.570 -0.036 0.000 2.090 347 I HA -0.325 3.844 4.170 -0.001 0.000 0.236 347 I C 2.240 178.350 176.117 -0.011 0.000 1.064 347 I CA 1.440 62.727 61.300 -0.022 0.000 1.324 347 I CB -0.676 37.313 38.000 -0.018 0.000 1.044 347 I HN 0.292 nan 8.210 nan 0.000 0.399 348 N N 1.109 119.803 118.700 -0.010 0.000 2.096 348 N HA -0.242 4.497 4.740 -0.001 0.000 0.195 348 N C 1.615 177.125 175.510 -0.001 0.000 1.017 348 N CA 1.579 54.627 53.050 -0.004 0.000 0.870 348 N CB -0.468 38.016 38.487 -0.005 0.000 1.024 348 N HN 0.475 nan 8.380 nan 0.000 0.434 349 E N 0.405 120.603 120.200 -0.004 0.000 2.118 349 E HA -0.135 4.214 4.350 -0.001 0.000 0.195 349 E C 1.911 178.514 176.600 0.004 0.000 0.992 349 E CA 0.719 57.119 56.400 0.001 0.000 0.804 349 E CB -0.224 29.476 29.700 -0.000 0.000 0.741 349 E HN 0.373 nan 8.360 nan 0.000 0.458 350 L N 0.828 122.052 121.223 0.001 0.000 2.376 350 L HA -0.111 4.229 4.340 -0.001 0.000 0.219 350 L C 2.077 178.952 176.870 0.008 0.000 1.133 350 L CA 0.575 55.417 54.840 0.004 0.000 0.816 350 L CB -0.145 41.914 42.059 0.001 0.000 0.933 350 L HN 0.072 nan 8.230 nan 0.000 0.449 351 D N -0.036 120.368 120.400 0.007 0.000 2.084 351 D HA -0.199 4.440 4.640 -0.001 0.000 0.196 351 D C 2.259 178.567 176.300 0.013 0.000 0.985 351 D CA 1.293 55.300 54.000 0.011 0.000 0.826 351 D CB 0.189 40.996 40.800 0.011 0.000 0.978 351 D HN -0.025 nan 8.370 nan 0.000 0.456 352 M N 0.235 119.842 119.600 0.011 0.000 2.080 352 M HA -0.101 4.379 4.480 -0.001 0.000 0.260 352 M C 2.346 178.652 176.300 0.010 0.000 1.068 352 M CA 0.777 56.083 55.300 0.010 0.000 1.109 352 M CB -1.174 31.432 32.600 0.009 0.000 1.342 352 M HN 0.020 nan 8.290 nan 0.000 0.405 353 V N -0.055 119.865 119.914 0.011 0.000 2.720 353 V HA -0.081 4.038 4.120 -0.001 0.000 0.256 353 V C 1.760 177.863 176.094 0.014 0.000 1.082 353 V CA 1.492 63.799 62.300 0.012 0.000 1.101 353 V CB -1.319 30.512 31.823 0.012 0.000 0.693 353 V HN 0.786 nan 8.190 nan 0.000 0.479 354 G N -0.416 108.394 108.800 0.016 0.000 2.132 354 G HA2 -0.256 3.703 3.960 -0.001 0.000 0.234 354 G HA3 -0.256 3.703 3.960 -0.001 0.000 0.234 354 G C 0.532 175.445 174.900 0.020 0.000 0.989 354 G CA 0.466 45.578 45.100 0.020 0.000 0.676 354 G HN 0.483 nan 8.290 nan 0.000 0.522 355 I N -1.445 119.135 120.570 0.017 0.000 2.494 355 I HA 0.225 4.394 4.170 -0.001 0.000 0.250 355 I C 1.114 177.240 176.117 0.015 0.000 1.112 355 I CA 0.577 61.886 61.300 0.016 0.000 1.438 355 I CB -0.241 37.767 38.000 0.012 0.000 1.111 355 I HN 0.081 nan 8.210 nan 0.000 0.431 356 L N 0.130 121.362 121.223 0.013 0.000 2.332 356 L HA 0.432 4.771 4.340 -0.001 0.000 0.269 356 L C -0.286 176.594 176.870 0.016 0.000 1.016 356 L CA -0.041 54.807 54.840 0.013 0.000 0.809 356 L CB 1.624 43.688 42.059 0.009 0.000 1.280 356 L HN -0.079 nan 8.230 nan 0.000 0.447 357 T N 1.275 115.839 114.554 0.017 0.000 2.847 357 T HA 0.812 5.161 4.350 -0.001 0.000 0.291 357 T C -0.710 174.000 174.700 0.017 0.000 0.998 357 T CA -0.570 61.542 62.100 0.019 0.000 0.967 357 T CB 1.353 70.234 68.868 0.022 0.000 0.954 357 T HN 0.674 nan 8.240 nan 0.000 0.441 358 A N 3.476 126.306 122.820 0.015 0.000 2.343 358 A HA 0.797 5.116 4.320 -0.001 0.000 0.308 358 A C -0.485 177.108 177.584 0.015 0.000 1.092 358 A CA -0.844 51.202 52.037 0.014 0.000 0.751 358 A CB 1.358 20.363 19.000 0.009 0.000 1.203 358 A HN 0.670 nan 8.150 nan 0.000 0.452 359 K N 1.653 122.063 120.400 0.016 0.000 2.316 359 K HA 0.612 4.931 4.320 -0.001 0.000 0.251 359 K C -1.029 175.580 176.600 0.015 0.000 0.934 359 K CA -0.659 55.637 56.287 0.016 0.000 0.802 359 K CB 1.941 34.452 32.500 0.019 0.000 1.171 359 K HN 0.494 nan 8.250 nan 0.000 0.426 360 V N 3.511 123.433 119.914 0.013 0.000 2.313 360 V HA 0.147 4.266 4.120 -0.001 0.000 0.252 360 V C 0.342 176.445 176.094 0.015 0.000 1.112 360 V CA -0.770 61.537 62.300 0.012 0.000 0.984 360 V CB 0.356 32.184 31.823 0.009 0.000 1.157 360 V HN 0.465 nan 8.190 nan 0.000 0.493 361 V N 4.710 124.636 119.914 0.019 0.000 3.036 361 V HA 0.460 4.579 4.120 -0.001 0.000 0.308 361 V C 0.100 176.207 176.094 0.021 0.000 1.070 361 V CA -0.351 61.962 62.300 0.022 0.000 1.056 361 V CB 1.962 33.803 31.823 0.031 0.000 1.084 361 V HN 1.017 nan 8.190 nan 0.000 0.471 362 N N 2.779 121.489 118.700 0.017 0.000 2.576 362 N HA 0.544 5.283 4.740 -0.001 0.000 0.269 362 N C -1.451 174.061 175.510 0.004 0.000 1.058 362 N CA -0.555 52.502 53.050 0.011 0.000 0.860 362 N CB 1.070 39.559 38.487 0.003 0.000 1.249 362 N HN 0.618 nan 8.380 nan 0.000 0.525 363 R N 1.639 122.145 120.500 0.009 0.000 2.724 363 R HA 0.440 4.780 4.340 -0.001 0.000 0.284 363 R C 1.177 177.431 176.300 -0.076 0.000 1.481 363 R CA -0.799 55.289 56.100 -0.021 0.000 1.652 363 R CB 0.419 30.746 30.300 0.045 0.000 1.175 363 R HN 0.544 nan 8.270 nan 0.000 0.613 364 G N 2.489 111.240 108.800 -0.081 0.000 2.999 364 G HA2 -0.497 3.463 3.960 -0.001 0.000 0.335 364 G HA3 -0.497 3.463 3.960 -0.001 0.000 0.335 364 G C 1.183 176.035 174.900 -0.081 0.000 1.346 364 G CA 1.578 46.622 45.100 -0.094 0.000 1.351 364 G HN 0.560 nan 8.290 nan 0.000 0.902 365 R N -0.784 119.623 120.500 -0.155 0.000 2.397 365 R HA 0.313 4.652 4.340 -0.001 0.000 0.241 365 R C 1.058 177.446 176.300 0.146 0.000 0.914 365 R CA 0.125 56.196 56.100 -0.049 0.000 1.071 365 R CB 0.155 30.419 30.300 -0.059 0.000 1.116 365 R HN 0.497 nan 8.270 nan 0.000 0.524 366 Y N -0.068 120.234 120.300 0.004 0.000 2.532 366 Y HA 0.423 4.972 4.550 -0.001 0.000 0.283 366 Y C 1.169 177.071 175.900 0.004 0.000 1.181 366 Y CA -0.549 57.553 58.100 0.005 0.000 1.256 366 Y CB -0.127 38.336 38.460 0.006 0.000 1.112 366 Y HN 0.226 nan 8.280 nan 0.000 0.521 367 G N 1.202 110.081 108.800 0.131 0.000 2.752 367 G HA2 -0.316 3.643 3.960 -0.001 0.000 0.234 367 G HA3 -0.316 3.643 3.960 -0.001 0.000 0.234 367 G C -0.298 174.636 174.900 0.056 0.000 1.367 367 G CA -0.454 44.691 45.100 0.073 0.000 0.879 367 G HN 0.291 nan 8.290 nan 0.000 0.563 368 K N 0.613 121.035 120.400 0.036 0.000 2.473 368 K HA 0.581 4.900 4.320 -0.001 0.000 0.246 368 K C 0.093 176.705 176.600 0.021 0.000 1.011 368 K CA -0.185 56.117 56.287 0.025 0.000 0.984 368 K CB 0.365 32.873 32.500 0.013 0.000 1.250 368 K HN 0.643 nan 8.250 nan 0.000 0.454 369 T N 1.860 116.430 114.554 0.027 0.000 2.889 369 T HA 0.386 4.736 4.350 -0.001 0.000 0.278 369 T C -0.721 173.989 174.700 0.016 0.000 0.995 369 T CA -0.859 61.254 62.100 0.021 0.000 0.966 369 T CB 0.960 69.846 68.868 0.029 0.000 1.237 369 T HN 0.337 nan 8.240 nan 0.000 0.591 370 K N 2.315 122.723 120.400 0.013 0.000 2.334 370 K HA 0.260 4.579 4.320 -0.001 0.000 0.265 370 K C -0.557 176.053 176.600 0.017 0.000 1.039 370 K CA -0.577 55.718 56.287 0.013 0.000 0.920 370 K CB 1.205 33.709 32.500 0.007 0.000 1.160 370 K HN 0.462 nan 8.250 nan 0.000 0.451 371 E N 3.345 123.557 120.200 0.020 0.000 2.406 371 E HA 0.027 4.376 4.350 -0.001 0.000 0.258 371 E C -0.255 176.356 176.600 0.019 0.000 1.043 371 E CA 0.292 56.705 56.400 0.022 0.000 0.929 371 E CB 0.755 30.469 29.700 0.024 0.000 0.969 371 E HN 0.529 nan 8.360 nan 0.000 0.462 372 I N 1.441 122.022 120.570 0.018 0.000 2.509 372 I HA 0.634 4.803 4.170 -0.001 0.000 0.293 372 I C -0.284 175.843 176.117 0.016 0.000 1.020 372 I CA -0.370 60.939 61.300 0.016 0.000 1.088 372 I CB 1.680 39.689 38.000 0.015 0.000 1.267 372 I HN 0.478 nan 8.210 nan 0.000 0.430 373 G N 6.460 115.270 108.800 0.016 0.000 2.660 373 G HA2 0.528 4.487 3.960 -0.001 0.000 0.290 373 G HA3 0.528 4.487 3.960 -0.001 0.000 0.290 373 G C -2.023 172.886 174.900 0.015 0.000 1.432 373 G CA -0.737 44.372 45.100 0.015 0.000 0.807 373 G HN 0.387 nan 8.290 nan 0.000 0.485 374 L N 1.171 122.403 121.223 0.015 0.000 2.290 374 L HA 0.572 4.911 4.340 -0.001 0.000 0.284 374 L C 1.544 178.425 176.870 0.018 0.000 1.078 374 L CA 0.137 54.986 54.840 0.015 0.000 0.815 374 L CB 1.092 43.159 42.059 0.014 0.000 1.162 374 L HN 0.769 nan 8.230 nan 0.000 0.435 375 A N 3.458 126.290 122.820 0.020 0.000 1.911 375 A HA 0.106 4.425 4.320 -0.001 0.000 0.212 375 A C 1.016 178.615 177.584 0.025 0.000 1.189 375 A CA 0.588 52.639 52.037 0.024 0.000 0.639 375 A CB -0.083 18.933 19.000 0.026 0.000 0.839 375 A HN 0.430 nan 8.150 nan 0.000 0.449 376 V N 0.558 120.485 119.914 0.023 0.000 3.385 376 V HA 0.206 4.325 4.120 -0.001 0.000 0.301 376 V C 0.089 176.196 176.094 0.021 0.000 1.082 376 V CA -0.630 61.684 62.300 0.023 0.000 1.085 376 V CB 1.050 32.885 31.823 0.021 0.000 1.152 376 V HN 0.549 nan 8.190 nan 0.000 0.465 377 D N 1.231 121.643 120.400 0.021 0.000 2.361 377 D HA 0.109 4.748 4.640 -0.001 0.000 0.239 377 D C 0.961 177.269 176.300 0.014 0.000 1.200 377 D CA 0.209 54.219 54.000 0.018 0.000 0.915 377 D CB 1.054 41.866 40.800 0.020 0.000 1.170 377 D HN 0.580 nan 8.370 nan 0.000 0.444 378 K N 1.124 121.531 120.400 0.012 0.000 2.167 378 K HA -0.021 4.298 4.320 -0.001 0.000 0.203 378 K C 1.464 178.069 176.600 0.008 0.000 1.052 378 K CA 0.426 56.719 56.287 0.009 0.000 0.956 378 K CB 0.100 32.604 32.500 0.007 0.000 0.735 378 K HN 0.248 nan 8.250 nan 0.000 0.451 379 N N 1.561 120.267 118.700 0.009 0.000 2.109 379 N HA -0.030 4.709 4.740 -0.001 0.000 0.188 379 N C 1.833 177.349 175.510 0.009 0.000 1.034 379 N CA 1.044 54.099 53.050 0.009 0.000 0.846 379 N CB -0.155 38.338 38.487 0.010 0.000 1.010 379 N HN 0.119 nan 8.380 nan 0.000 0.425 380 I N 0.645 121.223 120.570 0.012 0.000 2.423 380 I HA -0.180 3.989 4.170 -0.001 0.000 0.254 380 I C 2.070 178.193 176.117 0.011 0.000 1.151 380 I CA 0.792 62.100 61.300 0.013 0.000 1.421 380 I CB -0.121 37.890 38.000 0.017 0.000 1.079 380 I HN 0.088 nan 8.210 nan 0.000 0.431 381 I N -0.286 120.289 120.570 0.009 0.000 2.761 381 I HA -0.154 4.015 4.170 -0.001 0.000 0.261 381 I C 2.080 178.198 176.117 0.001 0.000 1.198 381 I CA 0.796 62.099 61.300 0.006 0.000 1.482 381 I CB 0.410 38.413 38.000 0.006 0.000 1.100 381 I HN -0.007 nan 8.210 nan 0.000 0.445 382 V N -0.108 119.807 119.914 0.001 0.000 2.788 382 V HA -0.034 4.085 4.120 -0.001 0.000 0.241 382 V C 2.353 178.446 176.094 -0.001 0.000 1.083 382 V CA 0.790 63.089 62.300 -0.002 0.000 1.103 382 V CB -0.294 31.528 31.823 -0.002 0.000 0.800 382 V HN 0.288 nan 8.190 nan 0.000 0.476 383 R N 1.141 121.643 120.500 0.003 0.000 2.096 383 R HA -0.205 4.134 4.340 -0.001 0.000 0.240 383 R C 2.508 178.810 176.300 0.004 0.000 1.139 383 R CA 2.285 58.387 56.100 0.004 0.000 0.952 383 R CB -0.273 30.031 30.300 0.007 0.000 0.854 383 R HN 0.674 nan 8.270 nan 0.000 0.436 384 S N 0.509 116.212 115.700 0.005 0.000 2.355 384 S HA -0.133 4.336 4.470 -0.001 0.000 0.222 384 S C 1.985 176.586 174.600 0.002 0.000 1.031 384 S CA 0.745 58.948 58.200 0.006 0.000 0.993 384 S CB -0.564 62.641 63.200 0.007 0.000 0.859 384 S HN 0.228 nan 8.310 nan 0.000 0.453 385 L N 2.160 123.381 121.223 -0.003 0.000 2.034 385 L HA -0.057 4.283 4.340 -0.001 0.000 0.217 385 L C 2.273 179.137 176.870 -0.011 0.000 1.077 385 L CA 1.514 56.346 54.840 -0.012 0.000 0.769 385 L CB -1.015 41.033 42.059 -0.018 0.000 0.890 385 L HN 0.422 nan 8.230 nan 0.000 0.435 386 I N -1.334 119.233 120.570 -0.006 0.000 2.439 386 I HA -0.185 3.985 4.170 -0.001 0.000 0.251 386 I C 2.153 178.272 176.117 0.004 0.000 1.139 386 I CA 0.465 61.764 61.300 -0.002 0.000 1.438 386 I CB -0.454 37.545 38.000 -0.001 0.000 1.085 386 I HN 0.267 nan 8.210 nan 0.000 0.427 387 E N 1.082 121.285 120.200 0.005 0.000 2.339 387 E HA -0.214 4.135 4.350 -0.001 0.000 0.201 387 E C 2.111 178.719 176.600 0.013 0.000 1.015 387 E CA 1.787 58.192 56.400 0.009 0.000 0.841 387 E CB 0.002 29.708 29.700 0.009 0.000 0.754 387 E HN 0.597 nan 8.360 nan 0.000 0.508 388 S N -1.183 114.526 115.700 0.014 0.000 2.506 388 S HA 0.111 4.580 4.470 -0.001 0.000 0.219 388 S C 0.561 175.182 174.600 0.035 0.000 1.031 388 S CA -0.303 57.912 58.200 0.024 0.000 0.911 388 S CB 1.031 64.247 63.200 0.026 0.000 0.812 388 S HN -0.079 nan 8.310 nan 0.000 0.497 389 D N 0.000 120.415 120.400 0.026 0.000 6.856 389 D HA 0.000 4.639 4.640 -0.001 0.000 0.175 389 D CA 0.000 54.022 54.000 0.036 0.000 0.868 389 D CB 0.000 40.834 40.800 0.057 0.000 0.688 389 D HN 0.000 nan 8.370 nan 0.000 0.683