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 1p50_1_A DATA FIRST_RESID 2 DATA SEQUENCE VDQATLDKLE AGFKKLQEAS DCKSLLKKHL TKDVFDSIKN KKTGMGATLL DATA SEQUENCE DVIQSGVENL DSGVGIYAPD AESYRTFGPL FDPIIDDYHG GFKLTDKHPP DATA SEQUENCE KQWGDINTLV GLDPAGQFII STRVRCGRSL QGYPFNPCLT AEQYKEMEEK DATA SEQUENCE VSSTLSSMED ELKGTYYPLT GMSKATQQQL IDDHFLFKEG DRFLQTANAC DATA SEQUENCE RYWPTGRGIF HNDAKTFLVW VNEQDHLRII SMQKGGDLKT VYKRLVTAVD DATA SEQUENCE NIESKLPFSH DDRFGFLTFC PTNLGTTMRA SVHIQLPKLA KDRKVLEDIA DATA SEQUENCE SKFNLQVRGT RGEHTESEGG VYDISNKRRL GLTEYQAVRE MQDGILEMIK DATA SEQUENCE MEKAAA 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 2 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 176.109 176.094 0.025 0.000 1.182 2 V CA 0.000 62.318 62.300 0.031 0.000 1.235 2 V CB 0.000 31.842 31.823 0.032 0.000 1.184 3 D N 2.520 122.938 120.400 0.030 0.000 2.384 3 D HA 0.338 4.976 4.640 -0.003 0.000 0.244 3 D C 1.040 177.357 176.300 0.029 0.000 1.251 3 D CA -0.285 53.731 54.000 0.027 0.000 0.961 3 D CB 0.862 41.679 40.800 0.029 0.000 1.116 3 D HN 0.446 nan 8.370 nan 0.000 0.484 4 Q N 0.795 120.611 119.800 0.027 0.000 1.993 4 Q HA -0.171 4.167 4.340 -0.003 0.000 0.202 4 Q C 2.087 178.110 176.000 0.038 0.000 0.984 4 Q CA 2.527 58.348 55.803 0.030 0.000 0.837 4 Q CB -1.022 27.733 28.738 0.027 0.000 0.902 4 Q HN 0.658 nan 8.270 nan 0.000 0.423 5 A N -0.379 122.462 122.820 0.036 0.000 1.894 5 A HA -0.346 3.972 4.320 -0.003 0.000 0.220 5 A C 2.358 179.971 177.584 0.049 0.000 1.237 5 A CA 2.865 54.925 52.037 0.039 0.000 0.660 5 A CB -1.628 17.392 19.000 0.034 0.000 0.835 5 A HN 0.583 nan 8.150 nan 0.000 0.461 6 T N 0.009 114.592 114.554 0.050 0.000 2.635 6 T HA -0.179 4.170 4.350 -0.003 0.000 0.267 6 T C 1.832 176.577 174.700 0.074 0.000 1.040 6 T CA 1.510 63.646 62.100 0.060 0.000 1.156 6 T CB -0.445 68.458 68.868 0.058 0.000 0.863 6 T HN 0.361 nan 8.240 nan 0.000 0.430 7 L N 0.711 121.971 121.223 0.062 0.000 2.127 7 L HA -0.159 4.179 4.340 -0.003 0.000 0.211 7 L C 2.341 179.272 176.870 0.101 0.000 1.089 7 L CA 1.385 56.266 54.840 0.068 0.000 0.757 7 L CB -0.415 41.667 42.059 0.039 0.000 0.899 7 L HN 0.284 nan 8.230 nan 0.000 0.434 8 D N -0.027 120.423 120.400 0.082 0.000 2.077 8 D HA -0.198 4.440 4.640 -0.003 0.000 0.196 8 D C 2.078 178.437 176.300 0.099 0.000 0.986 8 D CA 1.293 55.343 54.000 0.084 0.000 0.829 8 D CB -0.077 40.759 40.800 0.059 0.000 0.983 8 D HN 0.295 nan 8.370 nan 0.000 0.453 9 K N 0.505 120.958 120.400 0.087 0.000 2.152 9 K HA -0.081 4.237 4.320 -0.003 0.000 0.206 9 K C 2.315 178.992 176.600 0.128 0.000 1.048 9 K CA 0.512 56.850 56.287 0.086 0.000 0.933 9 K CB -0.034 32.507 32.500 0.067 0.000 0.721 9 K HN 0.143 nan 8.250 nan 0.000 0.447 10 L N 0.947 122.279 121.223 0.182 0.000 1.973 10 L HA -0.186 4.153 4.340 -0.003 0.000 0.208 10 L C 2.373 179.469 176.870 0.376 0.000 1.073 10 L CA 1.170 56.201 54.840 0.318 0.000 0.746 10 L CB -0.550 41.733 42.059 0.373 0.000 0.891 10 L HN 0.177 nan 8.230 nan 0.000 0.433 11 E N 0.453 120.881 120.200 0.379 0.000 2.114 11 E HA -0.268 4.081 4.350 -0.003 0.000 0.199 11 E C 2.121 178.838 176.600 0.194 0.000 1.008 11 E CA 1.555 58.157 56.400 0.338 0.000 0.810 11 E CB -0.381 29.470 29.700 0.252 0.000 0.739 11 E HN 0.508 nan 8.360 nan 0.000 0.456 12 A N 1.262 124.163 122.820 0.134 0.000 1.835 12 A HA -0.096 4.222 4.320 -0.003 0.000 0.215 12 A C 2.563 180.166 177.584 0.033 0.000 1.199 12 A CA 2.270 54.346 52.037 0.065 0.000 0.615 12 A CB -1.396 17.636 19.000 0.054 0.000 0.838 12 A HN 0.344 nan 8.150 nan 0.000 0.444 13 G N -0.938 107.895 108.800 0.054 0.000 2.553 13 G HA2 -0.341 3.617 3.960 -0.003 0.000 0.218 13 G HA3 -0.341 3.617 3.960 -0.003 0.000 0.218 13 G C 1.476 176.363 174.900 -0.022 0.000 1.195 13 G CA 1.483 46.596 45.100 0.023 0.000 0.779 13 G HN 0.507 nan 8.290 nan 0.000 0.577 14 F N 1.956 121.781 119.950 -0.209 0.000 2.087 14 F HA -0.180 4.345 4.527 -0.003 0.000 0.299 14 F C 2.576 178.231 175.800 -0.241 0.000 1.100 14 F CA 2.391 60.155 58.000 -0.394 0.000 1.226 14 F CB -0.373 38.091 39.000 -0.895 0.000 0.983 14 F HN 0.218 nan 8.300 nan 0.000 0.479 15 K N 0.551 120.752 120.400 -0.333 0.000 2.057 15 K HA -0.267 4.051 4.320 -0.003 0.000 0.207 15 K C 2.377 178.804 176.600 -0.289 0.000 1.049 15 K CA 1.774 57.847 56.287 -0.356 0.000 0.931 15 K CB -0.353 32.065 32.500 -0.137 0.000 0.714 15 K HN 0.334 nan 8.250 nan 0.000 0.440 16 K N 0.854 121.145 120.400 -0.182 0.000 1.987 16 K HA -0.199 4.120 4.320 -0.003 0.000 0.216 16 K C 2.194 178.692 176.600 -0.170 0.000 1.051 16 K CA 2.004 58.210 56.287 -0.136 0.000 0.942 16 K CB -0.298 32.151 32.500 -0.085 0.000 0.722 16 K HN 0.158 nan 8.250 nan 0.000 0.444 17 L N 0.911 122.019 121.223 -0.190 0.000 1.997 17 L HA -0.306 4.032 4.340 -0.003 0.000 0.216 17 L C 2.747 179.478 176.870 -0.231 0.000 1.074 17 L CA 1.416 56.147 54.840 -0.181 0.000 0.763 17 L CB -0.692 41.269 42.059 -0.164 0.000 0.890 17 L HN 0.376 nan 8.230 nan 0.000 0.434 18 Q N 0.057 119.626 119.800 -0.385 0.000 2.308 18 Q HA -0.217 4.122 4.340 -0.003 0.000 0.209 18 Q C 1.711 177.581 176.000 -0.217 0.000 0.985 18 Q CA 1.413 57.001 55.803 -0.358 0.000 0.881 18 Q CB -0.269 28.143 28.738 -0.543 0.000 0.917 18 Q HN 0.652 nan 8.270 nan 0.000 0.443 19 E N -0.438 119.651 120.200 -0.184 0.000 2.474 19 E HA 0.184 4.532 4.350 -0.003 0.000 0.195 19 E C 0.040 176.584 176.600 -0.093 0.000 1.039 19 E CA -0.014 56.312 56.400 -0.123 0.000 0.881 19 E CB 0.528 30.164 29.700 -0.108 0.000 0.970 19 E HN 0.114 nan 8.360 nan 0.000 0.486 20 A N 1.162 123.924 122.820 -0.096 0.000 3.126 20 A HA 0.188 4.507 4.320 -0.003 0.000 0.268 20 A C 1.223 178.772 177.584 -0.059 0.000 1.605 20 A CA -0.217 51.778 52.037 -0.069 0.000 1.305 20 A CB -0.193 18.768 19.000 -0.064 0.000 1.160 20 A HN 0.004 nan 8.150 nan 0.000 0.609 21 S N 0.856 116.523 115.700 -0.055 0.000 2.443 21 S HA -0.184 4.284 4.470 -0.003 0.000 0.246 21 S C 1.001 175.579 174.600 -0.037 0.000 1.058 21 S CA 2.110 60.283 58.200 -0.046 0.000 1.028 21 S CB -0.144 63.033 63.200 -0.038 0.000 0.821 21 S HN 0.795 nan 8.310 nan 0.000 0.484 22 D N -0.868 119.513 120.400 -0.031 0.000 2.431 22 D HA 0.163 4.801 4.640 -0.003 0.000 0.213 22 D C 0.111 176.400 176.300 -0.017 0.000 1.130 22 D CA -0.090 53.897 54.000 -0.022 0.000 0.834 22 D CB -0.113 40.678 40.800 -0.015 0.000 0.985 22 D HN 0.290 nan 8.370 nan 0.000 0.504 23 C N 1.903 121.188 119.300 -0.025 0.000 2.648 23 C HA 0.126 4.585 4.460 -0.003 0.000 0.415 23 C C 1.309 176.290 174.990 -0.015 0.000 1.366 23 C CA 0.027 59.035 59.018 -0.017 0.000 1.756 23 C CB -0.508 27.215 27.740 -0.028 0.000 2.549 23 C HN 0.155 nan 8.230 nan 0.000 0.597 24 K N 3.753 124.153 120.400 0.000 0.000 2.478 24 K HA 0.110 4.429 4.320 -0.003 0.000 0.205 24 K C 0.702 177.305 176.600 0.006 0.000 1.033 24 K CA -0.040 56.246 56.287 -0.002 0.000 1.091 24 K CB 0.350 32.853 32.500 0.006 0.000 0.844 24 K HN 0.787 nan 8.250 nan 0.000 0.507 25 S N -0.095 115.611 115.700 0.010 0.000 2.585 25 S HA 0.166 4.634 4.470 -0.003 0.000 0.273 25 S C 1.307 175.911 174.600 0.006 0.000 1.339 25 S CA -0.620 57.589 58.200 0.016 0.000 1.028 25 S CB 0.787 63.999 63.200 0.021 0.000 0.906 25 S HN 0.188 nan 8.310 nan 0.000 0.528 26 L N 1.395 122.634 121.223 0.027 0.000 2.131 26 L HA -0.074 4.265 4.340 -0.003 0.000 0.210 26 L C 2.483 179.408 176.870 0.091 0.000 1.092 26 L CA 0.836 55.734 54.840 0.095 0.000 0.759 26 L CB -0.785 41.363 42.059 0.149 0.000 0.903 26 L HN 0.729 nan 8.230 nan 0.000 0.435 27 L N 0.646 121.882 121.223 0.022 0.000 1.997 27 L HA -0.290 4.049 4.340 -0.003 0.000 0.216 27 L C 2.558 179.447 176.870 0.030 0.000 1.074 27 L CA 2.049 56.894 54.840 0.009 0.000 0.763 27 L CB -0.770 41.274 42.059 -0.025 0.000 0.890 27 L HN 0.180 nan 8.230 nan 0.000 0.434 28 K N -0.157 120.244 120.400 0.001 0.000 1.978 28 K HA -0.290 4.029 4.320 -0.003 0.000 0.214 28 K C 2.348 178.929 176.600 -0.031 0.000 1.049 28 K CA 2.093 58.371 56.287 -0.015 0.000 0.939 28 K CB -0.396 32.080 32.500 -0.040 0.000 0.721 28 K HN 0.372 nan 8.250 nan 0.000 0.441 29 K N -0.680 119.664 120.400 -0.094 0.000 2.293 29 K HA -0.208 4.110 4.320 -0.003 0.000 0.204 29 K C 1.265 177.651 176.600 -0.357 0.000 1.045 29 K CA 1.696 57.839 56.287 -0.239 0.000 0.933 29 K CB 0.001 32.295 32.500 -0.342 0.000 0.736 29 K HN 0.423 nan 8.250 nan 0.000 0.463 30 H N -1.443 117.645 119.070 0.030 0.000 3.255 30 H HA 0.074 4.629 4.556 -0.003 0.000 0.256 30 H C -0.378 174.985 175.328 0.059 0.000 1.049 30 H CA -0.231 55.842 56.048 0.041 0.000 1.202 30 H CB 0.525 30.303 29.762 0.027 0.000 1.497 30 H HN 0.051 nan 8.280 nan 0.000 0.503 31 L N 4.218 125.539 121.223 0.165 0.000 2.387 31 L HA 0.148 4.486 4.340 -0.003 0.000 0.267 31 L C 0.751 177.737 176.870 0.193 0.000 1.197 31 L CA -0.158 54.780 54.840 0.162 0.000 1.070 31 L CB -0.464 41.684 42.059 0.149 0.000 1.349 31 L HN 0.100 nan 8.230 nan 0.000 0.422 32 T N -0.629 114.021 114.554 0.159 0.000 2.847 32 T HA 0.218 4.567 4.350 -0.003 0.000 0.279 32 T C 1.137 175.891 174.700 0.090 0.000 0.984 32 T CA -0.473 61.722 62.100 0.158 0.000 0.988 32 T CB 1.074 70.016 68.868 0.124 0.000 1.040 32 T HN 0.538 nan 8.240 nan 0.000 0.528 33 K N 0.224 120.687 120.400 0.105 0.000 2.103 33 K HA -0.159 4.159 4.320 -0.003 0.000 0.207 33 K C 1.628 178.257 176.600 0.047 0.000 1.048 33 K CA 1.819 58.114 56.287 0.015 0.000 0.930 33 K CB -0.223 32.346 32.500 0.116 0.000 0.716 33 K HN 0.630 nan 8.250 nan 0.000 0.444 34 D N 0.152 120.591 120.400 0.065 0.000 2.087 34 D HA -0.171 4.467 4.640 -0.003 0.000 0.192 34 D C 2.004 178.336 176.300 0.054 0.000 0.993 34 D CA 1.414 55.447 54.000 0.054 0.000 0.828 34 D CB -0.404 40.432 40.800 0.059 0.000 0.968 34 D HN 0.041 nan 8.370 nan 0.000 0.448 35 V N 1.290 121.253 119.914 0.081 0.000 2.287 35 V HA -0.252 3.866 4.120 -0.003 0.000 0.248 35 V C 2.196 178.351 176.094 0.103 0.000 1.053 35 V CA 1.376 63.735 62.300 0.098 0.000 1.027 35 V CB -0.614 31.285 31.823 0.127 0.000 0.646 35 V HN 0.029 nan 8.190 nan 0.000 0.447 36 F N 1.790 121.670 119.950 -0.117 0.000 1.997 36 F HA -0.208 4.318 4.527 -0.003 0.000 0.296 36 F C 2.421 178.145 175.800 -0.127 0.000 1.160 36 F CA 2.189 60.069 58.000 -0.201 0.000 1.176 36 F CB -0.842 37.825 39.000 -0.556 0.000 0.964 36 F HN 0.223 nan 8.300 nan 0.000 0.484 37 D N -0.120 120.167 120.400 -0.187 0.000 2.203 37 D HA -0.198 4.441 4.640 -0.003 0.000 0.199 37 D C 2.406 178.607 176.300 -0.166 0.000 0.997 37 D CA 1.755 55.617 54.000 -0.229 0.000 0.863 37 D CB -0.762 39.991 40.800 -0.078 0.000 0.928 37 D HN 0.431 nan 8.370 nan 0.000 0.458 38 S N 0.185 115.833 115.700 -0.087 0.000 2.507 38 S HA -0.093 4.376 4.470 -0.003 0.000 0.235 38 S C 1.944 176.504 174.600 -0.065 0.000 0.988 38 S CA 0.841 59.010 58.200 -0.052 0.000 0.944 38 S CB -0.405 62.792 63.200 -0.005 0.000 0.762 38 S HN 0.597 nan 8.310 nan 0.000 0.526 39 I N -2.303 118.214 120.570 -0.089 0.000 4.866 39 I HA 0.273 4.442 4.170 -0.003 0.000 0.325 39 I C 1.753 177.829 176.117 -0.069 0.000 1.240 39 I CA -0.028 61.233 61.300 -0.064 0.000 1.355 39 I CB -0.292 37.749 38.000 0.067 0.000 1.395 39 I HN 0.137 nan 8.210 nan 0.000 0.479 40 K N 2.101 122.374 120.400 -0.212 0.000 2.259 40 K HA -0.229 4.089 4.320 -0.003 0.000 0.206 40 K C 1.021 177.545 176.600 -0.126 0.000 1.044 40 K CA 2.717 58.831 56.287 -0.288 0.000 0.931 40 K CB -1.016 30.972 32.500 -0.855 0.000 0.726 40 K HN 0.463 nan 8.250 nan 0.000 0.467 41 N N 0.243 118.871 118.700 -0.120 0.000 2.422 41 N HA 0.043 4.781 4.740 -0.003 0.000 0.181 41 N C -0.291 175.194 175.510 -0.042 0.000 1.080 41 N CA 0.094 53.103 53.050 -0.069 0.000 0.893 41 N CB 0.286 38.727 38.487 -0.075 0.000 0.973 41 N HN 0.176 nan 8.380 nan 0.000 0.456 42 K N 0.774 121.135 120.400 -0.065 0.000 2.180 42 K HA 0.223 4.542 4.320 -0.003 0.000 0.251 42 K C -0.188 176.397 176.600 -0.026 0.000 1.014 42 K CA 0.261 56.478 56.287 -0.117 0.000 0.913 42 K CB 0.692 33.002 32.500 -0.318 0.000 1.008 42 K HN -0.115 nan 8.250 nan 0.000 0.490 43 K N 0.119 120.493 120.400 -0.044 0.000 2.568 43 K HA 0.196 4.515 4.320 -0.003 0.000 0.273 43 K C -1.334 175.282 176.600 0.027 0.000 0.951 43 K CA -0.608 55.715 56.287 0.060 0.000 0.854 43 K CB 1.787 34.321 32.500 0.058 0.000 1.424 43 K HN 0.790 nan 8.250 nan 0.000 0.427 44 T N -1.367 113.241 114.554 0.090 0.000 2.936 44 T HA 0.335 4.683 4.350 -0.003 0.000 0.282 44 T C 1.324 176.053 174.700 0.049 0.000 1.003 44 T CA -0.197 61.942 62.100 0.064 0.000 1.005 44 T CB 1.428 70.364 68.868 0.113 0.000 1.097 44 T HN 0.659 nan 8.240 nan 0.000 0.532 45 G N 0.196 109.015 108.800 0.032 0.000 2.549 45 G HA2 -0.130 3.828 3.960 -0.003 0.000 0.222 45 G HA3 -0.130 3.828 3.960 -0.003 0.000 0.222 45 G C 0.902 175.819 174.900 0.028 0.000 1.100 45 G CA 0.512 45.625 45.100 0.022 0.000 0.739 45 G HN 0.725 nan 8.290 nan 0.000 0.577 46 M N 0.508 120.134 119.600 0.043 0.000 2.869 46 M HA 0.290 4.769 4.480 -0.003 0.000 0.353 46 M C 1.396 177.735 176.300 0.066 0.000 1.224 46 M CA 0.113 55.441 55.300 0.046 0.000 0.917 46 M CB 0.940 33.565 32.600 0.043 0.000 1.322 46 M HN 0.176 nan 8.290 nan 0.000 0.516 47 G N 1.497 110.337 108.800 0.066 0.000 2.380 47 G HA2 -0.276 3.682 3.960 -0.003 0.000 0.298 47 G HA3 -0.276 3.682 3.960 -0.003 0.000 0.298 47 G C 0.262 175.226 174.900 0.107 0.000 0.989 47 G CA 0.524 45.671 45.100 0.078 0.000 0.836 47 G HN 0.742 nan 8.290 nan 0.000 0.511 48 A N -0.024 122.878 122.820 0.137 0.000 2.409 48 A HA 0.745 5.063 4.320 -0.003 0.000 0.262 48 A C 0.818 178.548 177.584 0.243 0.000 1.113 48 A CA 0.982 53.120 52.037 0.168 0.000 0.790 48 A CB 0.509 19.622 19.000 0.189 0.000 1.046 48 A HN 1.680 nan 8.150 nan 0.000 0.496 49 T N -0.065 114.600 114.554 0.185 0.000 2.926 49 T HA 0.437 4.785 4.350 -0.003 0.000 0.289 49 T C 0.793 175.513 174.700 0.033 0.000 1.054 49 T CA -0.523 61.720 62.100 0.238 0.000 1.015 49 T CB 0.760 69.722 68.868 0.156 0.000 1.167 49 T HN 0.567 nan 8.240 nan 0.000 0.526 50 L N 0.759 122.023 121.223 0.068 0.000 2.189 50 L HA 0.026 4.364 4.340 -0.003 0.000 0.214 50 L C 2.074 178.898 176.870 -0.077 0.000 1.097 50 L CA 1.589 56.331 54.840 -0.164 0.000 0.764 50 L CB -1.116 41.017 42.059 0.123 0.000 0.900 50 L HN 0.786 nan 8.230 nan 0.000 0.436 51 L N -0.745 120.489 121.223 0.019 0.000 2.056 51 L HA -0.159 4.179 4.340 -0.003 0.000 0.207 51 L C 1.915 178.791 176.870 0.010 0.000 1.078 51 L CA 1.782 56.645 54.840 0.039 0.000 0.749 51 L CB -0.885 41.211 42.059 0.062 0.000 0.901 51 L HN 0.314 nan 8.230 nan 0.000 0.433 52 D N -1.049 119.352 120.400 0.002 0.000 2.378 52 D HA -0.091 4.548 4.640 -0.003 0.000 0.222 52 D C 2.036 178.334 176.300 -0.002 0.000 0.980 52 D CA 1.087 55.101 54.000 0.023 0.000 0.907 52 D CB 0.333 41.166 40.800 0.054 0.000 0.899 52 D HN 0.348 nan 8.370 nan 0.000 0.527 53 V N 0.928 120.778 119.914 -0.107 0.000 2.690 53 V HA -0.020 4.099 4.120 -0.003 0.000 0.240 53 V C 2.238 178.270 176.094 -0.102 0.000 1.078 53 V CA 0.537 62.748 62.300 -0.148 0.000 1.102 53 V CB -0.084 31.491 31.823 -0.414 0.000 0.800 53 V HN 0.163 nan 8.190 nan 0.000 0.479 54 I N -1.643 118.872 120.570 -0.093 0.000 3.883 54 I HA 0.124 4.292 4.170 -0.003 0.000 0.326 54 I C 2.115 178.237 176.117 0.009 0.000 1.283 54 I CA 0.714 61.986 61.300 -0.047 0.000 1.161 54 I CB -0.216 37.772 38.000 -0.020 0.000 1.012 54 I HN 0.255 nan 8.210 nan 0.000 0.421 55 Q N 1.629 121.443 119.800 0.023 0.000 2.062 55 Q HA -0.280 4.058 4.340 -0.003 0.000 0.209 55 Q C 2.392 178.410 176.000 0.031 0.000 0.996 55 Q CA 2.886 58.706 55.803 0.029 0.000 0.859 55 Q CB -0.166 28.589 28.738 0.028 0.000 0.920 55 Q HN 0.612 nan 8.270 nan 0.000 0.415 56 S N -0.887 114.853 115.700 0.066 0.000 2.402 56 S HA -0.150 4.318 4.470 -0.003 0.000 0.233 56 S C 1.748 176.393 174.600 0.075 0.000 1.030 56 S CA 1.406 59.656 58.200 0.084 0.000 1.003 56 S CB -0.681 62.651 63.200 0.220 0.000 0.813 56 S HN 0.641 nan 8.310 nan 0.000 0.477 57 G N 0.586 109.426 108.800 0.067 0.000 2.402 57 G HA2 -0.119 3.840 3.960 -0.003 0.000 0.216 57 G HA3 -0.119 3.840 3.960 -0.003 0.000 0.216 57 G C 1.469 176.376 174.900 0.011 0.000 1.162 57 G CA 1.049 46.172 45.100 0.040 0.000 0.777 57 G HN 0.474 nan 8.290 nan 0.000 0.539 58 V N 1.079 120.994 119.914 0.002 0.000 2.261 58 V HA -0.120 3.998 4.120 -0.003 0.000 0.246 58 V C 2.742 178.818 176.094 -0.031 0.000 1.047 58 V CA 1.988 64.280 62.300 -0.014 0.000 1.015 58 V CB -0.388 31.433 31.823 -0.003 0.000 0.642 58 V HN 0.299 nan 8.190 nan 0.000 0.446 59 E N 0.272 120.449 120.200 -0.038 0.000 2.268 59 E HA -0.067 4.281 4.350 -0.003 0.000 0.195 59 E C 0.770 177.306 176.600 -0.107 0.000 0.995 59 E CA 0.551 56.910 56.400 -0.068 0.000 0.836 59 E CB -0.285 29.371 29.700 -0.073 0.000 0.763 59 E HN 0.574 nan 8.360 nan 0.000 0.491 60 N N 0.813 119.449 118.700 -0.108 0.000 2.660 60 N HA 0.160 4.899 4.740 -0.003 0.000 0.316 60 N C 1.109 176.592 175.510 -0.045 0.000 1.774 60 N CA -0.042 52.906 53.050 -0.170 0.000 0.946 60 N CB 0.678 38.945 38.487 -0.367 0.000 1.322 60 N HN 0.064 nan 8.380 nan 0.000 0.492 61 L N 0.442 121.645 121.223 -0.033 0.000 2.151 61 L HA -0.285 4.054 4.340 -0.003 0.000 0.219 61 L C 1.803 178.697 176.870 0.041 0.000 1.083 61 L CA 1.570 56.408 54.840 -0.002 0.000 0.782 61 L CB -0.403 41.643 42.059 -0.023 0.000 0.891 61 L HN 0.300 nan 8.230 nan 0.000 0.439 62 D N -0.892 119.542 120.400 0.057 0.000 2.390 62 D HA -0.052 4.586 4.640 -0.003 0.000 0.235 62 D C 0.736 177.183 176.300 0.245 0.000 1.040 62 D CA 0.130 54.204 54.000 0.123 0.000 0.923 62 D CB -0.254 40.616 40.800 0.117 0.000 0.886 62 D HN 0.183 nan 8.370 nan 0.000 0.532 63 S N -0.499 115.362 115.700 0.268 0.000 2.576 63 S HA 0.386 4.854 4.470 -0.003 0.000 0.272 63 S C 1.475 176.166 174.600 0.152 0.000 1.352 63 S CA -0.073 58.321 58.200 0.324 0.000 1.021 63 S CB 1.520 64.868 63.200 0.246 0.000 0.887 63 S HN 0.466 nan 8.310 nan 0.000 0.542 64 G N 0.273 109.126 108.800 0.088 0.000 2.559 64 G HA2 0.087 4.045 3.960 -0.003 0.000 0.209 64 G HA3 0.087 4.045 3.960 -0.003 0.000 0.209 64 G C 0.963 175.855 174.900 -0.013 0.000 1.151 64 G CA 0.185 45.305 45.100 0.033 0.000 0.824 64 G HN 0.501 nan 8.290 nan 0.000 0.543 65 V N 0.059 119.922 119.914 -0.085 0.000 2.602 65 V HA 0.441 4.559 4.120 -0.003 0.000 0.235 65 V C 2.373 178.382 176.094 -0.142 0.000 1.087 65 V CA 1.609 63.813 62.300 -0.159 0.000 1.117 65 V CB -0.311 31.312 31.823 -0.333 0.000 0.820 65 V HN 0.760 nan 8.190 nan 0.000 0.490 66 G N 1.003 109.713 108.800 -0.149 0.000 2.213 66 G HA2 -0.222 3.737 3.960 -0.003 0.000 0.236 66 G HA3 -0.222 3.737 3.960 -0.003 0.000 0.236 66 G C 0.254 175.060 174.900 -0.156 0.000 0.991 66 G CA 0.320 45.370 45.100 -0.083 0.000 0.629 66 G HN 0.779 nan 8.290 nan 0.000 0.517 67 I N -3.148 117.204 120.570 -0.364 0.000 2.957 67 I HA 0.939 5.107 4.170 -0.003 0.000 0.310 67 I C -0.493 175.225 176.117 -0.664 0.000 1.063 67 I CA -1.845 59.214 61.300 -0.401 0.000 1.033 67 I CB 1.889 39.579 38.000 -0.517 0.000 1.230 67 I HN -0.056 nan 8.210 nan 0.000 0.447 68 Y N 1.594 121.694 120.300 -0.335 0.000 2.615 68 Y HA 0.722 5.270 4.550 -0.003 0.000 0.341 68 Y C -0.334 175.462 175.900 -0.174 0.000 1.089 68 Y CA -1.011 56.800 58.100 -0.481 0.000 1.049 68 Y CB 2.247 40.154 38.460 -0.922 0.000 1.296 68 Y HN 0.763 nan 8.280 nan 0.000 0.470 69 A N 2.178 124.946 122.820 -0.087 0.000 2.316 69 A HA 0.520 4.838 4.320 -0.003 0.000 0.324 69 A C -2.426 175.390 177.584 0.386 0.000 1.375 69 A CA -1.667 50.325 52.037 -0.074 0.000 0.882 69 A CB 0.438 18.902 19.000 -0.893 0.000 1.152 69 A HN 0.551 nan 8.150 nan 0.000 0.512 70 P HA -0.076 nan 4.420 nan 0.000 0.221 70 P C -0.366 177.172 177.300 0.396 0.000 1.145 70 P CA 1.853 65.210 63.100 0.428 0.000 0.795 70 P CB 0.067 31.914 31.700 0.245 0.000 0.775 71 D N -5.360 115.232 120.400 0.320 0.000 2.720 71 D HA 0.243 4.881 4.640 -0.003 0.000 0.239 71 D C 0.563 176.910 176.300 0.078 0.000 1.218 71 D CA -0.473 53.563 54.000 0.060 0.000 0.748 71 D CB 0.083 40.875 40.800 -0.013 0.000 1.387 71 D HN -0.138 nan 8.370 nan 0.000 0.438 72 A N 1.017 123.825 122.820 -0.019 0.000 1.954 72 A HA -0.362 3.956 4.320 -0.003 0.000 0.222 72 A C 1.842 179.538 177.584 0.188 0.000 1.199 72 A CA 2.700 54.862 52.037 0.209 0.000 0.657 72 A CB -1.025 18.031 19.000 0.094 0.000 0.823 72 A HN 0.778 nan 8.150 nan 0.000 0.463 73 E N -0.405 119.854 120.200 0.098 0.000 2.118 73 E HA -0.153 4.195 4.350 -0.003 0.000 0.195 73 E C 2.126 178.788 176.600 0.103 0.000 0.992 73 E CA 1.225 57.682 56.400 0.095 0.000 0.804 73 E CB -0.144 29.597 29.700 0.068 0.000 0.741 73 E HN 0.604 nan 8.360 nan 0.000 0.458 74 S N -0.329 115.431 115.700 0.101 0.000 2.407 74 S HA -0.209 4.259 4.470 -0.003 0.000 0.235 74 S C 1.472 176.014 174.600 -0.097 0.000 1.036 74 S CA 1.230 59.542 58.200 0.187 0.000 1.013 74 S CB -0.424 62.798 63.200 0.036 0.000 0.820 74 S HN 0.426 nan 8.310 nan 0.000 0.476 75 Y N 0.985 121.110 120.300 -0.290 0.000 2.293 75 Y HA -0.053 4.495 4.550 -0.003 0.000 0.291 75 Y C 2.647 178.487 175.900 -0.100 0.000 1.137 75 Y CA 0.904 58.663 58.100 -0.568 0.000 1.202 75 Y CB 0.059 38.232 38.460 -0.477 0.000 0.990 75 Y HN 0.138 nan 8.280 nan 0.000 0.537 76 R N -1.858 118.757 120.500 0.191 0.000 2.221 76 R HA 0.038 4.376 4.340 -0.003 0.000 0.195 76 R C 2.037 178.394 176.300 0.095 0.000 0.956 76 R CA 0.968 57.183 56.100 0.192 0.000 1.064 76 R CB -0.253 30.149 30.300 0.169 0.000 1.049 76 R HN 0.094 nan 8.270 nan 0.000 0.534 77 T N 0.833 115.394 114.554 0.011 0.000 2.759 77 T HA -0.105 4.244 4.350 -0.003 0.000 0.269 77 T C 0.818 175.270 174.700 -0.412 0.000 1.042 77 T CA 1.420 63.375 62.100 -0.243 0.000 1.140 77 T CB -0.107 68.529 68.868 -0.386 0.000 0.864 77 T HN 0.108 nan 8.240 nan 0.000 0.455 78 F N 0.385 120.439 119.950 0.172 0.000 2.639 78 F HA 0.406 4.931 4.527 -0.003 0.000 0.302 78 F C 2.075 178.064 175.800 0.316 0.000 1.097 78 F CA -0.831 57.318 58.000 0.249 0.000 1.294 78 F CB -0.562 38.653 39.000 0.359 0.000 1.027 78 F HN 0.111 nan 8.300 nan 0.000 0.550 79 G N 2.318 111.337 108.800 0.364 0.000 2.740 79 G HA2 -0.322 3.636 3.960 -0.003 0.000 0.224 79 G HA3 -0.322 3.636 3.960 -0.003 0.000 0.224 79 G C -0.520 174.560 174.900 0.300 0.000 1.156 79 G CA 1.208 46.517 45.100 0.349 0.000 0.766 79 G HN 0.227 nan 8.290 nan 0.000 0.623 80 P HA -0.136 nan 4.420 nan 0.000 0.219 80 P C 1.790 179.192 177.300 0.170 0.000 1.151 80 P CA 1.163 64.361 63.100 0.164 0.000 0.850 80 P CB -0.037 31.740 31.700 0.128 0.000 0.784 81 L N -2.825 118.525 121.223 0.212 0.000 2.276 81 L HA 0.194 4.532 4.340 -0.003 0.000 0.194 81 L C 2.122 179.027 176.870 0.059 0.000 1.099 81 L CA 1.262 56.169 54.840 0.111 0.000 0.800 81 L CB -1.444 40.651 42.059 0.061 0.000 0.994 81 L HN -0.192 nan 8.230 nan 0.000 0.475 82 F N 1.078 121.101 119.950 0.121 0.000 2.087 82 F HA -0.317 4.209 4.527 -0.002 0.000 0.299 82 F C 2.353 178.217 175.800 0.106 0.000 1.100 82 F CA 2.057 60.118 58.000 0.101 0.000 1.226 82 F CB -0.697 38.406 39.000 0.172 0.000 0.983 82 F HN 0.232 nan 8.300 nan 0.000 0.479 83 D N 0.446 121.055 120.400 0.347 0.000 2.137 83 D HA -0.200 4.438 4.640 -0.003 0.000 0.189 83 D C -0.304 176.088 176.300 0.155 0.000 0.998 83 D CA 2.289 56.460 54.000 0.284 0.000 0.839 83 D CB -2.121 38.829 40.800 0.250 0.000 0.962 83 D HN 0.220 nan 8.370 nan 0.000 0.446 84 P HA -0.072 nan 4.420 nan 0.000 0.218 84 P C 2.029 179.114 177.300 -0.359 0.000 1.149 84 P CA 0.910 63.922 63.100 -0.148 0.000 0.817 84 P CB -0.012 31.575 31.700 -0.189 0.000 0.785 85 I N -0.350 120.040 120.570 -0.301 0.000 2.202 85 I HA -0.196 3.972 4.170 -0.003 0.000 0.242 85 I C 2.573 178.681 176.117 -0.015 0.000 1.091 85 I CA 1.095 62.258 61.300 -0.227 0.000 1.368 85 I CB -0.606 37.295 38.000 -0.165 0.000 1.058 85 I HN -0.162 nan 8.210 nan 0.000 0.410 86 I N 0.948 121.577 120.570 0.100 0.000 2.151 86 I HA -0.345 3.824 4.170 -0.003 0.000 0.243 86 I C 2.311 178.601 176.117 0.289 0.000 1.080 86 I CA 2.018 63.461 61.300 0.237 0.000 1.339 86 I CB -1.276 36.892 38.000 0.281 0.000 1.039 86 I HN 0.340 nan 8.210 nan 0.000 0.409 87 D N 0.692 121.239 120.400 0.244 0.000 2.117 87 D HA -0.232 4.407 4.640 -0.003 0.000 0.197 87 D C 1.949 178.349 176.300 0.167 0.000 0.987 87 D CA 1.404 55.554 54.000 0.250 0.000 0.829 87 D CB 0.022 40.934 40.800 0.187 0.000 0.961 87 D HN 0.197 nan 8.370 nan 0.000 0.460 88 D N -1.132 119.326 120.400 0.097 0.000 2.078 88 D HA -0.221 4.417 4.640 -0.003 0.000 0.193 88 D C 1.944 178.297 176.300 0.089 0.000 0.990 88 D CA 0.927 54.997 54.000 0.116 0.000 0.827 88 D CB -0.604 40.311 40.800 0.192 0.000 0.975 88 D HN 0.304 nan 8.370 nan 0.000 0.451 89 Y N 1.072 121.342 120.300 -0.049 0.000 2.128 89 Y HA -0.203 4.345 4.550 -0.003 0.000 0.284 89 Y C 2.103 177.889 175.900 -0.191 0.000 1.154 89 Y CA 1.907 59.907 58.100 -0.166 0.000 1.149 89 Y CB -0.447 37.816 38.460 -0.328 0.000 0.976 89 Y HN 0.213 nan 8.280 nan 0.000 0.505 90 H N 0.008 119.086 119.070 0.013 0.000 2.556 90 H HA 0.183 4.738 4.556 -0.003 0.000 0.273 90 H C 1.496 176.807 175.328 -0.028 0.000 1.030 90 H CA 0.622 56.642 56.048 -0.046 0.000 1.156 90 H CB -0.710 29.085 29.762 0.054 0.000 1.326 90 H HN 0.538 nan 8.280 nan 0.000 0.609 91 G N 0.628 109.445 108.800 0.027 0.000 2.295 91 G HA2 -0.130 3.828 3.960 -0.003 0.000 0.287 91 G HA3 -0.130 3.828 3.960 -0.003 0.000 0.287 91 G C 0.617 175.576 174.900 0.099 0.000 1.055 91 G CA 0.618 45.740 45.100 0.037 0.000 0.922 91 G HN 0.886 nan 8.290 nan 0.000 0.503 92 G N -1.629 107.261 108.800 0.150 0.000 3.251 92 G HA2 0.288 4.246 3.960 -0.003 0.000 0.680 92 G HA3 0.288 4.246 3.960 -0.003 0.000 0.680 92 G C -0.566 174.492 174.900 0.263 0.000 1.129 92 G CA 0.067 45.264 45.100 0.163 0.000 0.994 92 G HN 1.847 nan 8.290 nan 0.000 0.450 93 F N 3.720 123.725 119.950 0.091 0.000 3.094 93 F HA 0.484 5.010 4.527 -0.003 0.000 0.385 93 F C 0.500 176.349 175.800 0.080 0.000 1.231 93 F CA -0.978 57.076 58.000 0.090 0.000 1.207 93 F CB 0.738 39.820 39.000 0.137 0.000 1.703 93 F HN 0.447 nan 8.300 nan 0.000 0.610 94 K N 3.563 123.872 120.400 -0.152 0.000 2.344 94 K HA 0.131 4.449 4.320 -0.003 0.000 0.260 94 K C 1.162 177.654 176.600 -0.180 0.000 0.988 94 K CA -0.233 55.982 56.287 -0.119 0.000 0.909 94 K CB 0.771 33.199 32.500 -0.120 0.000 0.968 94 K HN 0.659 nan 8.250 nan 0.000 0.505 95 L N 0.958 122.146 121.223 -0.059 0.000 2.042 95 L HA -0.241 4.098 4.340 -0.003 0.000 0.210 95 L C 2.414 179.212 176.870 -0.119 0.000 1.076 95 L CA 1.873 56.693 54.840 -0.034 0.000 0.749 95 L CB -0.709 41.355 42.059 0.009 0.000 0.893 95 L HN 0.872 nan 8.230 nan 0.000 0.432 96 T N -4.081 110.391 114.554 -0.137 0.000 3.035 96 T HA -0.052 4.296 4.350 -0.003 0.000 0.268 96 T C 0.647 175.206 174.700 -0.236 0.000 1.109 96 T CA 0.083 62.094 62.100 -0.148 0.000 1.119 96 T CB -0.441 68.361 68.868 -0.109 0.000 0.900 96 T HN 0.117 nan 8.240 nan 0.000 0.503 97 D N 2.292 122.455 120.400 -0.396 0.000 2.425 97 D HA 0.265 4.903 4.640 -0.003 0.000 0.247 97 D C 0.131 176.062 176.300 -0.615 0.000 1.147 97 D CA 0.394 54.033 54.000 -0.600 0.000 0.879 97 D CB 0.913 41.102 40.800 -1.018 0.000 1.179 97 D HN 0.403 nan 8.370 nan 0.000 0.456 98 K N 0.979 121.196 120.400 -0.305 0.000 2.295 98 K HA 0.243 4.561 4.320 -0.003 0.000 0.239 98 K C -0.035 176.633 176.600 0.113 0.000 0.991 98 K CA -0.818 55.424 56.287 -0.075 0.000 0.845 98 K CB 2.160 34.617 32.500 -0.072 0.000 1.197 98 K HN 0.455 nan 8.250 nan 0.000 0.441 99 H N 3.554 122.710 119.070 0.144 0.000 2.562 99 H HA 0.208 4.763 4.556 -0.003 0.000 0.314 99 H C -2.150 173.206 175.328 0.047 0.000 1.079 99 H CA -1.692 54.439 56.048 0.138 0.000 1.349 99 H CB 1.094 30.880 29.762 0.040 0.000 1.432 99 H HN 0.380 nan 8.280 nan 0.000 0.479 100 P HA 0.079 nan 4.420 nan 0.000 0.268 100 P C -2.753 174.469 177.300 -0.129 0.000 1.208 100 P CA -1.038 61.899 63.100 -0.272 0.000 0.777 100 P CB -0.136 31.394 31.700 -0.283 0.000 0.875 101 P HA 0.038 nan 4.420 nan 0.000 0.269 101 P C 0.213 177.507 177.300 -0.011 0.000 1.215 101 P CA 0.048 63.140 63.100 -0.015 0.000 0.780 101 P CB 0.282 31.954 31.700 -0.047 0.000 0.898 102 K N 2.719 123.115 120.400 -0.007 0.000 2.524 102 K HA -0.049 4.269 4.320 -0.003 0.000 0.279 102 K C -0.428 176.070 176.600 -0.169 0.000 0.993 102 K CA 0.646 56.896 56.287 -0.062 0.000 1.030 102 K CB -0.023 32.469 32.500 -0.013 0.000 0.891 102 K HN 0.414 nan 8.250 nan 0.000 0.488 103 Q N 4.795 124.448 119.800 -0.245 0.000 2.406 103 Q HA 0.175 4.514 4.340 -0.003 0.000 0.244 103 Q C -0.649 175.325 176.000 -0.043 0.000 0.884 103 Q CA -0.268 55.452 55.803 -0.138 0.000 0.813 103 Q CB 0.266 28.994 28.738 -0.016 0.000 1.368 103 Q HN 0.679 nan 8.270 nan 0.000 0.439 104 W N 3.329 124.733 121.300 0.173 0.000 2.402 104 W HA 0.257 4.914 4.660 -0.004 0.000 0.286 104 W C 1.324 178.042 176.519 0.330 0.000 1.221 104 W CA 0.847 58.338 57.345 0.244 0.000 1.257 104 W CB 0.279 29.801 29.460 0.104 0.000 1.120 104 W HN 0.963 nan 8.180 nan 0.000 0.551 105 G N 0.562 109.548 108.800 0.309 0.000 2.728 105 G HA2 -0.279 3.679 3.960 -0.003 0.000 0.294 105 G HA3 -0.279 3.679 3.960 -0.003 0.000 0.294 105 G C -1.048 173.811 174.900 -0.068 0.000 1.342 105 G CA -0.401 44.637 45.100 -0.103 0.000 0.866 105 G HN 0.013 nan 8.290 nan 0.000 0.534 106 D N 0.376 120.569 120.400 -0.345 0.000 2.416 106 D HA 0.352 4.990 4.640 -0.003 0.000 0.240 106 D C 1.899 178.252 176.300 0.089 0.000 1.250 106 D CA -0.482 53.461 54.000 -0.094 0.000 0.967 106 D CB 0.106 40.827 40.800 -0.133 0.000 1.059 106 D HN 0.361 nan 8.370 nan 0.000 0.512 107 I N 3.123 123.798 120.570 0.175 0.000 2.315 107 I HA -0.301 3.867 4.170 -0.003 0.000 0.251 107 I C 1.680 177.887 176.117 0.151 0.000 1.125 107 I CA 1.068 62.512 61.300 0.240 0.000 1.392 107 I CB -0.535 37.586 38.000 0.201 0.000 1.065 107 I HN 0.356 nan 8.210 nan 0.000 0.424 108 N N -0.620 118.138 118.700 0.098 0.000 2.550 108 N HA -0.098 4.641 4.740 -0.003 0.000 0.186 108 N C 1.460 177.015 175.510 0.075 0.000 1.110 108 N CA 1.191 54.283 53.050 0.071 0.000 0.912 108 N CB -0.234 38.281 38.487 0.046 0.000 0.968 108 N HN 0.536 nan 8.380 nan 0.000 0.448 109 T N -2.409 112.210 114.554 0.109 0.000 3.107 109 T HA 0.209 4.557 4.350 -0.003 0.000 0.249 109 T C 0.468 175.234 174.700 0.109 0.000 1.096 109 T CA -0.129 62.044 62.100 0.122 0.000 1.012 109 T CB -0.102 68.878 68.868 0.188 0.000 0.977 109 T HN -0.015 nan 8.240 nan 0.000 0.527 110 L N 2.513 123.790 121.223 0.090 0.000 2.375 110 L HA 0.699 5.037 4.340 -0.003 0.000 0.271 110 L C 0.211 177.094 176.870 0.021 0.000 1.107 110 L CA -1.196 53.660 54.840 0.028 0.000 0.806 110 L CB 1.466 43.523 42.059 -0.003 0.000 1.146 110 L HN 0.141 nan 8.230 nan 0.000 0.447 111 V N -1.300 118.614 119.914 -0.000 0.000 3.126 111 V HA 0.779 4.897 4.120 -0.003 0.000 0.314 111 V C 0.234 176.328 176.094 0.001 0.000 1.138 111 V CA -0.851 61.452 62.300 0.005 0.000 1.034 111 V CB 1.444 33.269 31.823 0.003 0.000 1.075 111 V HN 0.761 nan 8.190 nan 0.000 0.442 112 G N 0.415 109.220 108.800 0.008 0.000 2.343 112 G HA2 0.387 4.346 3.960 -0.003 0.000 0.254 112 G HA3 0.387 4.346 3.960 -0.003 0.000 0.254 112 G C 0.423 175.326 174.900 0.004 0.000 1.277 112 G CA -0.342 44.765 45.100 0.011 0.000 0.909 112 G HN 0.919 nan 8.290 nan 0.000 0.502 113 L N 1.333 122.557 121.223 0.003 0.000 2.109 113 L HA 0.112 4.450 4.340 -0.003 0.000 0.207 113 L C 1.022 177.896 176.870 0.007 0.000 1.086 113 L CA 0.922 55.757 54.840 -0.009 0.000 0.760 113 L CB 0.094 42.144 42.059 -0.014 0.000 0.910 113 L HN 0.495 nan 8.230 nan 0.000 0.437 114 D N -1.501 118.924 120.400 0.041 0.000 2.621 114 D HA 0.196 4.835 4.640 -0.003 0.000 0.274 114 D C -1.734 174.617 176.300 0.085 0.000 1.215 114 D CA -1.469 52.584 54.000 0.088 0.000 0.810 114 D CB 0.863 41.757 40.800 0.157 0.000 1.248 114 D HN -0.217 nan 8.370 nan 0.000 0.517 115 P HA -0.263 nan 4.420 nan 0.000 0.216 115 P C 1.297 178.627 177.300 0.050 0.000 1.167 115 P CA 2.150 65.279 63.100 0.048 0.000 0.933 115 P CB 0.214 31.938 31.700 0.040 0.000 0.793 116 A N -1.156 121.702 122.820 0.063 0.000 2.131 116 A HA 0.143 4.461 4.320 -0.003 0.000 0.220 116 A C 1.560 179.156 177.584 0.019 0.000 1.158 116 A CA 1.344 53.405 52.037 0.041 0.000 0.665 116 A CB -1.629 17.400 19.000 0.049 0.000 0.795 116 A HN 0.375 nan 8.150 nan 0.000 0.460 117 G N -1.055 107.774 108.800 0.049 0.000 2.351 117 G HA2 -0.210 3.748 3.960 -0.003 0.000 0.297 117 G HA3 -0.210 3.748 3.960 -0.003 0.000 0.297 117 G C 0.172 175.032 174.900 -0.067 0.000 1.054 117 G CA 0.454 45.568 45.100 0.023 0.000 1.123 117 G HN 0.501 nan 8.290 nan 0.000 0.512 118 Q N -1.437 118.256 119.800 -0.179 0.000 2.159 118 Q HA 0.408 4.746 4.340 -0.003 0.000 0.217 118 Q C 1.035 176.480 176.000 -0.925 0.000 0.818 118 Q CA 0.307 55.768 55.803 -0.570 0.000 1.008 118 Q CB 0.380 28.644 28.738 -0.791 0.000 1.148 118 Q HN 0.714 nan 8.270 nan 0.000 0.491 119 F N -1.048 118.907 119.950 0.009 0.000 2.157 119 F HA 0.274 4.799 4.527 -0.003 0.000 0.277 119 F C 0.754 176.566 175.800 0.021 0.000 0.904 119 F CA -0.454 57.554 58.000 0.013 0.000 1.121 119 F CB 0.561 39.565 39.000 0.006 0.000 1.195 119 F HN -0.185 nan 8.300 nan 0.000 0.726 120 I N 2.319 123.030 120.570 0.235 0.000 2.471 120 I HA 0.039 4.208 4.170 -0.003 0.000 0.286 120 I C 0.531 176.703 176.117 0.092 0.000 1.079 120 I CA 0.032 61.415 61.300 0.139 0.000 1.398 120 I CB 1.080 39.144 38.000 0.106 0.000 1.403 120 I HN 0.178 nan 8.210 nan 0.000 0.530 121 I N 4.033 124.657 120.570 0.090 0.000 2.729 121 I HA -0.011 4.157 4.170 -0.003 0.000 0.256 121 I C 0.735 176.885 176.117 0.054 0.000 1.115 121 I CA 0.944 62.286 61.300 0.069 0.000 1.446 121 I CB 0.032 38.081 38.000 0.083 0.000 1.176 121 I HN 0.682 nan 8.210 nan 0.000 0.446 122 S N -1.732 113.994 115.700 0.043 0.000 2.550 122 S HA 0.641 5.110 4.470 -0.003 0.000 0.270 122 S C -0.568 174.013 174.600 -0.031 0.000 1.145 122 S CA -0.765 57.434 58.200 -0.002 0.000 0.852 122 S CB 1.771 64.947 63.200 -0.041 0.000 1.119 122 S HN -0.035 nan 8.310 nan 0.000 0.465 123 T N 1.977 116.521 114.554 -0.016 0.000 2.786 123 T HA 0.649 4.998 4.350 -0.003 0.000 0.283 123 T C -0.480 174.212 174.700 -0.012 0.000 0.992 123 T CA -0.558 61.535 62.100 -0.013 0.000 0.954 123 T CB 1.109 69.984 68.868 0.012 0.000 0.934 123 T HN 0.712 nan 8.240 nan 0.000 0.440 124 R N 2.232 122.716 120.500 -0.026 0.000 2.670 124 R HA 0.801 5.140 4.340 -0.003 0.000 0.289 124 R C -1.858 174.453 176.300 0.017 0.000 0.965 124 R CA -0.628 55.465 56.100 -0.011 0.000 0.899 124 R CB 1.348 31.618 30.300 -0.050 0.000 1.173 124 R HN 0.459 nan 8.270 nan 0.000 0.456 125 V N 4.194 124.130 119.914 0.038 0.000 2.668 125 V HA 0.543 4.661 4.120 -0.003 0.000 0.304 125 V C -1.265 174.859 176.094 0.050 0.000 1.071 125 V CA -0.867 61.478 62.300 0.075 0.000 0.894 125 V CB 1.796 33.709 31.823 0.151 0.000 1.008 125 V HN 0.933 nan 8.190 nan 0.000 0.425 126 R N 2.989 123.514 120.500 0.041 0.000 2.774 126 R HA 0.935 5.274 4.340 -0.003 0.000 0.272 126 R C -1.302 175.014 176.300 0.027 0.000 1.000 126 R CA -0.397 55.701 56.100 -0.004 0.000 0.906 126 R CB 1.192 31.427 30.300 -0.107 0.000 1.227 126 R HN 0.534 nan 8.270 nan 0.000 0.468 127 C N -0.327 118.973 119.300 0.000 0.000 3.108 127 C HA 1.012 5.470 4.460 -0.003 0.000 0.321 127 C C -0.075 174.875 174.990 -0.066 0.000 1.357 127 C CA -0.240 58.776 59.018 -0.002 0.000 1.562 127 C CB 2.284 30.038 27.740 0.024 0.000 2.003 127 C HN 1.010 nan 8.230 nan 0.000 0.460 128 G N 0.941 109.681 108.800 -0.101 0.000 2.682 128 G HA2 0.758 4.716 3.960 -0.003 0.000 0.300 128 G HA3 0.758 4.716 3.960 -0.003 0.000 0.300 128 G C -1.641 173.117 174.900 -0.238 0.000 1.391 128 G CA -0.268 44.759 45.100 -0.122 0.000 0.990 128 G HN 0.542 nan 8.290 nan 0.000 0.501 129 R N 0.074 120.389 120.500 -0.308 0.000 2.808 129 R HA 0.750 5.088 4.340 -0.003 0.000 0.272 129 R C -1.076 175.084 176.300 -0.233 0.000 0.995 129 R CA -0.826 54.963 56.100 -0.519 0.000 0.917 129 R CB 2.129 31.557 30.300 -1.453 0.000 1.217 129 R HN 0.513 nan 8.270 nan 0.000 0.471 130 S N 1.538 117.213 115.700 -0.042 0.000 2.561 130 S HA 0.470 4.938 4.470 -0.003 0.000 0.303 130 S C -0.034 174.905 174.600 0.566 0.000 1.110 130 S CA -0.771 57.544 58.200 0.192 0.000 1.034 130 S CB 1.385 64.682 63.200 0.162 0.000 1.010 130 S HN 0.321 nan 8.310 nan 0.000 0.482 131 L N 3.246 124.976 121.223 0.845 0.000 2.462 131 L HA 0.131 4.469 4.340 -0.003 0.000 0.272 131 L C 0.948 178.106 176.870 0.480 0.000 1.166 131 L CA -0.110 55.090 54.840 0.599 0.000 0.880 131 L CB 0.142 42.416 42.059 0.358 0.000 1.142 131 L HN 0.571 nan 8.230 nan 0.000 0.473 132 Q N 2.193 122.203 119.800 0.350 0.000 2.361 132 Q HA 0.132 4.470 4.340 -0.003 0.000 0.276 132 Q C 1.127 177.218 176.000 0.152 0.000 1.022 132 Q CA 0.843 56.779 55.803 0.222 0.000 0.898 132 Q CB 0.610 29.440 28.738 0.152 0.000 1.246 132 Q HN 0.952 nan 8.270 nan 0.000 0.410 133 G N 1.956 110.785 108.800 0.048 0.000 2.176 133 G HA2 -0.291 3.667 3.960 -0.003 0.000 0.253 133 G HA3 -0.291 3.667 3.960 -0.003 0.000 0.253 133 G C -0.636 174.080 174.900 -0.307 0.000 0.979 133 G CA -0.259 44.761 45.100 -0.132 0.000 0.641 133 G HN 0.594 nan 8.290 nan 0.000 0.530 134 Y N 1.343 121.649 120.300 0.009 0.000 2.329 134 Y HA 0.500 5.048 4.550 -0.004 0.000 0.328 134 Y C -1.841 174.074 175.900 0.024 0.000 0.992 134 Y CA -1.884 56.196 58.100 -0.033 0.000 1.151 134 Y CB 2.486 40.847 38.460 -0.166 0.000 1.150 134 Y HN 0.033 nan 8.280 nan 0.000 0.450 135 P HA 0.129 nan 4.420 nan 0.000 0.275 135 P C -0.588 176.750 177.300 0.064 0.000 1.266 135 P CA -0.117 62.925 63.100 -0.095 0.000 0.793 135 P CB 1.110 32.777 31.700 -0.056 0.000 1.074 136 F N -0.121 119.931 119.950 0.170 0.000 2.410 136 F HA 0.077 4.602 4.527 -0.003 0.000 0.334 136 F C 2.327 178.066 175.800 -0.102 0.000 1.134 136 F CA -0.638 57.394 58.000 0.052 0.000 1.227 136 F CB -0.258 38.805 39.000 0.104 0.000 1.194 136 F HN 0.302 nan 8.300 nan 0.000 0.571 137 N N 2.157 120.808 118.700 -0.081 0.000 2.063 137 N HA -0.265 4.473 4.740 -0.003 0.000 0.158 137 N C -0.701 174.790 175.510 -0.032 0.000 0.717 137 N CA 2.446 55.412 53.050 -0.140 0.000 0.861 137 N CB -1.925 36.343 38.487 -0.365 0.000 0.936 137 N HN 0.402 nan 8.380 nan 0.000 1.115 138 P HA -0.104 nan 4.420 nan 0.000 0.218 138 P C 0.997 178.354 177.300 0.095 0.000 1.154 138 P CA 1.361 64.509 63.100 0.080 0.000 0.872 138 P CB -0.032 31.769 31.700 0.167 0.000 0.790 139 C N -1.855 117.500 119.300 0.091 0.000 2.625 139 C HA 0.223 4.681 4.460 -0.003 0.000 0.285 139 C C 1.142 176.164 174.990 0.052 0.000 1.279 139 C CA -0.528 58.536 59.018 0.076 0.000 1.698 139 C CB -1.941 25.837 27.740 0.065 0.000 1.821 139 C HN 0.140 nan 8.230 nan 0.000 0.600 140 L N 1.386 122.628 121.223 0.032 0.000 2.421 140 L HA 0.387 4.725 4.340 -0.003 0.000 0.263 140 L C 0.801 177.727 176.870 0.095 0.000 1.122 140 L CA 0.343 55.153 54.840 -0.050 0.000 0.804 140 L CB 1.202 43.028 42.059 -0.388 0.000 1.150 140 L HN 0.250 nan 8.230 nan 0.000 0.457 141 T N -1.424 113.138 114.554 0.013 0.000 2.856 141 T HA 0.491 4.840 4.350 -0.003 0.000 0.283 141 T C 0.848 175.481 174.700 -0.111 0.000 1.008 141 T CA -0.219 61.885 62.100 0.006 0.000 0.997 141 T CB 1.878 70.729 68.868 -0.029 0.000 0.992 141 T HN 0.646 nan 8.240 nan 0.000 0.454 142 A N 1.769 124.252 122.820 -0.561 0.000 1.915 142 A HA -0.201 4.118 4.320 -0.003 0.000 0.220 142 A C 2.163 179.686 177.584 -0.102 0.000 1.198 142 A CA 2.466 54.232 52.037 -0.452 0.000 0.647 142 A CB -1.273 17.231 19.000 -0.827 0.000 0.825 142 A HN 0.982 nan 8.150 nan 0.000 0.456 143 E N 0.017 120.141 120.200 -0.127 0.000 2.160 143 E HA -0.217 4.131 4.350 -0.003 0.000 0.195 143 E C 2.070 178.666 176.600 -0.008 0.000 0.991 143 E CA 1.921 58.290 56.400 -0.050 0.000 0.810 143 E CB -0.381 29.291 29.700 -0.047 0.000 0.742 143 E HN 0.767 nan 8.360 nan 0.000 0.466 144 Q N -1.484 118.307 119.800 -0.016 0.000 2.172 144 Q HA -0.101 4.237 4.340 -0.003 0.000 0.200 144 Q C 1.885 177.812 176.000 -0.121 0.000 0.964 144 Q CA 1.123 56.923 55.803 -0.005 0.000 0.855 144 Q CB -0.164 28.578 28.738 0.007 0.000 0.918 144 Q HN 0.458 nan 8.270 nan 0.000 0.444 145 Y N 1.193 121.448 120.300 -0.075 0.000 2.181 145 Y HA -0.224 4.324 4.550 -0.003 0.000 0.288 145 Y C 2.191 178.024 175.900 -0.111 0.000 1.146 145 Y CA 1.192 59.233 58.100 -0.099 0.000 1.164 145 Y CB 0.159 38.597 38.460 -0.037 0.000 0.982 145 Y HN -0.002 nan 8.280 nan 0.000 0.515 146 K N 0.024 120.475 120.400 0.085 0.000 2.097 146 K HA -0.179 4.140 4.320 -0.003 0.000 0.205 146 K C 1.838 178.426 176.600 -0.019 0.000 1.050 146 K CA 1.575 57.878 56.287 0.027 0.000 0.938 146 K CB -0.168 32.342 32.500 0.018 0.000 0.718 146 K HN 0.428 nan 8.250 nan 0.000 0.442 147 E N 0.820 120.999 120.200 -0.035 0.000 2.031 147 E HA -0.176 4.172 4.350 -0.003 0.000 0.193 147 E C 2.090 178.603 176.600 -0.145 0.000 0.994 147 E CA 1.495 57.869 56.400 -0.043 0.000 0.800 147 E CB -0.094 29.638 29.700 0.052 0.000 0.752 147 E HN 0.253 nan 8.360 nan 0.000 0.447 148 M N 0.513 119.919 119.600 -0.323 0.000 2.108 148 M HA -0.206 4.272 4.480 -0.003 0.000 0.261 148 M C 2.386 178.557 176.300 -0.216 0.000 1.066 148 M CA 1.418 56.468 55.300 -0.416 0.000 1.107 148 M CB -0.269 31.968 32.600 -0.605 0.000 1.356 148 M HN 0.098 nan 8.290 nan 0.000 0.406 149 E N 0.657 120.774 120.200 -0.139 0.000 2.058 149 E HA -0.290 4.058 4.350 -0.003 0.000 0.194 149 E C 1.876 178.367 176.600 -0.182 0.000 0.997 149 E CA 1.782 58.106 56.400 -0.127 0.000 0.801 149 E CB 0.040 29.731 29.700 -0.015 0.000 0.746 149 E HN 0.372 nan 8.360 nan 0.000 0.450 150 E N 0.957 121.090 120.200 -0.112 0.000 2.038 150 E HA -0.209 4.139 4.350 -0.003 0.000 0.195 150 E C 1.855 178.388 176.600 -0.112 0.000 1.000 150 E CA 1.931 58.275 56.400 -0.094 0.000 0.803 150 E CB -0.032 29.640 29.700 -0.047 0.000 0.750 150 E HN 0.214 nan 8.360 nan 0.000 0.448 151 K N -0.195 120.144 120.400 -0.102 0.000 2.032 151 K HA -0.127 4.191 4.320 -0.003 0.000 0.209 151 K C 2.253 178.786 176.600 -0.112 0.000 1.048 151 K CA 1.594 57.830 56.287 -0.085 0.000 0.927 151 K CB -0.400 32.065 32.500 -0.059 0.000 0.712 151 K HN 0.043 nan 8.250 nan 0.000 0.441 152 V N 2.113 121.941 119.914 -0.143 0.000 2.223 152 V HA -0.296 3.822 4.120 -0.003 0.000 0.244 152 V C 2.590 178.534 176.094 -0.249 0.000 1.045 152 V CA 2.335 64.540 62.300 -0.157 0.000 1.000 152 V CB -0.754 30.982 31.823 -0.146 0.000 0.635 152 V HN 0.443 nan 8.190 nan 0.000 0.445 153 S N 0.385 115.853 115.700 -0.387 0.000 2.372 153 S HA -0.281 4.187 4.470 -0.003 0.000 0.227 153 S C 2.032 176.507 174.600 -0.208 0.000 1.044 153 S CA 1.962 59.915 58.200 -0.412 0.000 1.050 153 S CB -0.915 61.968 63.200 -0.529 0.000 0.901 153 S HN 0.541 nan 8.310 nan 0.000 0.447 154 S N 1.940 117.549 115.700 -0.151 0.000 2.351 154 S HA -0.138 4.330 4.470 -0.003 0.000 0.220 154 S C 2.201 176.739 174.600 -0.103 0.000 1.035 154 S CA 1.797 59.940 58.200 -0.094 0.000 1.031 154 S CB -1.297 61.860 63.200 -0.072 0.000 0.928 154 S HN 0.722 nan 8.310 nan 0.000 0.433 155 T N 3.291 117.775 114.554 -0.116 0.000 2.635 155 T HA -0.075 4.273 4.350 -0.003 0.000 0.267 155 T C 1.765 176.375 174.700 -0.150 0.000 1.040 155 T CA 1.350 63.384 62.100 -0.109 0.000 1.156 155 T CB -0.689 68.120 68.868 -0.097 0.000 0.863 155 T HN 0.254 nan 8.240 nan 0.000 0.430 156 L N 1.746 122.816 121.223 -0.255 0.000 2.187 156 L HA -0.141 4.197 4.340 -0.003 0.000 0.213 156 L C 2.894 179.562 176.870 -0.337 0.000 1.100 156 L CA 1.343 55.897 54.840 -0.476 0.000 0.765 156 L CB -0.948 40.523 42.059 -0.980 0.000 0.904 156 L HN 0.432 nan 8.230 nan 0.000 0.437 157 S N -0.446 115.160 115.700 -0.156 0.000 2.400 157 S HA -0.194 4.274 4.470 -0.003 0.000 0.232 157 S C 2.000 176.604 174.600 0.007 0.000 1.025 157 S CA 1.263 59.454 58.200 -0.015 0.000 0.993 157 S CB -0.596 62.601 63.200 -0.006 0.000 0.808 157 S HN 0.548 nan 8.310 nan 0.000 0.478 158 S N 1.004 116.687 115.700 -0.028 0.000 2.660 158 S HA 0.265 4.733 4.470 -0.003 0.000 0.223 158 S C 0.639 175.243 174.600 0.007 0.000 0.963 158 S CA -0.381 57.814 58.200 -0.008 0.000 0.932 158 S CB -0.661 62.525 63.200 -0.023 0.000 0.775 158 S HN 0.318 nan 8.310 nan 0.000 0.531 159 M N 2.936 122.550 119.600 0.022 0.000 2.219 159 M HA 0.377 4.855 4.480 -0.003 0.000 0.353 159 M C 0.330 176.690 176.300 0.101 0.000 1.304 159 M CA 0.403 55.744 55.300 0.068 0.000 1.115 159 M CB -0.003 32.694 32.600 0.162 0.000 1.664 159 M HN 0.395 nan 8.290 nan 0.000 0.459 160 E N 1.109 121.343 120.200 0.058 0.000 2.303 160 E HA 0.459 4.808 4.350 -0.003 0.000 0.254 160 E C -0.268 176.358 176.600 0.044 0.000 0.979 160 E CA -1.009 55.422 56.400 0.051 0.000 0.843 160 E CB 1.021 30.735 29.700 0.023 0.000 1.245 160 E HN 0.578 nan 8.360 nan 0.000 0.413 161 D N 0.840 121.262 120.400 0.037 0.000 3.215 161 D HA -0.347 4.291 4.640 -0.003 0.000 0.194 161 D C 1.083 177.407 176.300 0.041 0.000 1.369 161 D CA 1.535 55.551 54.000 0.027 0.000 1.068 161 D CB -0.526 40.275 40.800 0.001 0.000 0.604 161 D HN 0.822 nan 8.370 nan 0.000 0.683 162 E N 0.510 120.721 120.200 0.018 0.000 2.273 162 E HA -0.185 4.164 4.350 -0.003 0.000 0.198 162 E C 1.883 178.524 176.600 0.068 0.000 1.002 162 E CA 1.068 57.485 56.400 0.029 0.000 0.828 162 E CB -0.230 29.466 29.700 -0.007 0.000 0.747 162 E HN 0.381 nan 8.360 nan 0.000 0.491 163 L N 0.432 121.680 121.223 0.042 0.000 2.592 163 L HA 0.154 4.492 4.340 -0.003 0.000 0.227 163 L C 1.130 178.233 176.870 0.389 0.000 1.127 163 L CA -0.114 54.797 54.840 0.118 0.000 0.884 163 L CB -0.124 41.818 42.059 -0.195 0.000 1.065 163 L HN -0.047 nan 8.230 nan 0.000 0.457 164 K N 1.272 121.828 120.400 0.261 0.000 2.350 164 K HA 0.406 4.725 4.320 -0.003 0.000 0.279 164 K C 0.120 176.889 176.600 0.282 0.000 1.027 164 K CA 0.367 56.826 56.287 0.286 0.000 0.969 164 K CB 0.842 33.436 32.500 0.156 0.000 0.954 164 K HN 0.117 nan 8.250 nan 0.000 0.474 165 G N 1.310 110.313 108.800 0.340 0.000 2.561 165 G HA2 0.291 4.249 3.960 -0.003 0.000 0.310 165 G HA3 0.291 4.249 3.960 -0.003 0.000 0.310 165 G C -1.496 173.371 174.900 -0.054 0.000 1.292 165 G CA -0.645 44.402 45.100 -0.089 0.000 0.811 165 G HN 0.493 nan 8.290 nan 0.000 0.482 166 T N -0.041 114.291 114.554 -0.369 0.000 2.856 166 T HA 0.506 4.854 4.350 -0.003 0.000 0.283 166 T C -1.516 173.015 174.700 -0.282 0.000 1.008 166 T CA -0.205 61.736 62.100 -0.265 0.000 0.997 166 T CB 1.780 70.356 68.868 -0.487 0.000 0.992 166 T HN 0.514 nan 8.240 nan 0.000 0.454 167 Y N 2.963 123.177 120.300 -0.143 0.000 2.341 167 Y HA 0.476 5.024 4.550 -0.002 0.000 0.340 167 Y C -1.501 174.243 175.900 -0.261 0.000 0.997 167 Y CA -1.627 56.491 58.100 0.030 0.000 1.149 167 Y CB 0.313 38.871 38.460 0.165 0.000 1.171 167 Y HN 0.565 nan 8.280 nan 0.000 0.494 168 Y N 7.854 127.720 120.300 -0.723 0.000 2.478 168 Y HA 0.427 4.976 4.550 -0.002 0.000 0.329 168 Y C -2.240 173.184 175.900 -0.793 0.000 0.967 168 Y CA -3.198 54.539 58.100 -0.606 0.000 1.255 168 Y CB 0.598 38.866 38.460 -0.320 0.000 1.103 168 Y HN 0.591 nan 8.280 nan 0.000 0.497 169 P HA -0.042 nan 4.420 nan 0.000 0.268 169 P C 0.689 177.885 177.300 -0.174 0.000 1.208 169 P CA -0.158 62.721 63.100 -0.368 0.000 0.777 169 P CB 1.077 32.688 31.700 -0.149 0.000 0.875 170 L N 2.123 123.277 121.223 -0.116 0.000 2.109 170 L HA 0.011 4.350 4.340 -0.003 0.000 0.207 170 L C 0.583 177.401 176.870 -0.088 0.000 1.086 170 L CA 1.799 56.572 54.840 -0.111 0.000 0.760 170 L CB -1.029 40.940 42.059 -0.149 0.000 0.910 170 L HN 0.280 nan 8.230 nan 0.000 0.437 171 T N 0.724 115.226 114.554 -0.088 0.000 2.793 171 T HA 0.377 4.725 4.350 -0.003 0.000 0.289 171 T C 1.029 175.705 174.700 -0.040 0.000 0.956 171 T CA 0.703 62.768 62.100 -0.057 0.000 1.177 171 T CB -0.060 68.780 68.868 -0.047 0.000 0.897 171 T HN 0.630 nan 8.240 nan 0.000 0.533 172 G N 3.499 112.284 108.800 -0.025 0.000 2.176 172 G HA2 -0.256 3.703 3.960 -0.003 0.000 0.253 172 G HA3 -0.256 3.703 3.960 -0.003 0.000 0.253 172 G C 0.121 175.010 174.900 -0.018 0.000 0.979 172 G CA 0.056 45.145 45.100 -0.018 0.000 0.641 172 G HN 0.719 nan 8.290 nan 0.000 0.530 173 M N 2.751 122.337 119.600 -0.024 0.000 2.185 173 M HA 0.516 4.994 4.480 -0.003 0.000 0.357 173 M C 1.217 177.507 176.300 -0.018 0.000 1.260 173 M CA 0.117 55.403 55.300 -0.023 0.000 1.124 173 M CB 0.691 33.265 32.600 -0.043 0.000 1.600 173 M HN 0.696 nan 8.290 nan 0.000 0.467 174 S N 4.900 120.590 115.700 -0.016 0.000 2.560 174 S HA 0.098 4.566 4.470 -0.003 0.000 0.284 174 S C 0.881 175.467 174.600 -0.022 0.000 1.327 174 S CA -0.535 57.656 58.200 -0.015 0.000 1.055 174 S CB 0.854 64.045 63.200 -0.014 0.000 0.868 174 S HN 0.794 nan 8.310 nan 0.000 0.506 175 K N 2.764 123.154 120.400 -0.017 0.000 2.074 175 K HA -0.138 4.181 4.320 -0.003 0.000 0.209 175 K C 2.410 178.991 176.600 -0.032 0.000 1.048 175 K CA 1.698 57.973 56.287 -0.020 0.000 0.926 175 K CB -1.597 30.895 32.500 -0.014 0.000 0.713 175 K HN 0.808 nan 8.250 nan 0.000 0.444 176 A N 1.198 124.000 122.820 -0.031 0.000 1.842 176 A HA -0.208 4.111 4.320 -0.003 0.000 0.217 176 A C 2.455 180.009 177.584 -0.050 0.000 1.206 176 A CA 2.796 54.810 52.037 -0.038 0.000 0.630 176 A CB -1.382 17.600 19.000 -0.030 0.000 0.839 176 A HN 0.359 nan 8.150 nan 0.000 0.447 177 T N -0.339 114.187 114.554 -0.048 0.000 2.653 177 T HA -0.273 4.075 4.350 -0.003 0.000 0.268 177 T C 2.094 176.744 174.700 -0.083 0.000 1.035 177 T CA 1.871 63.934 62.100 -0.063 0.000 1.154 177 T CB -0.350 68.484 68.868 -0.056 0.000 0.862 177 T HN 0.581 nan 8.240 nan 0.000 0.441 178 Q N 0.216 119.968 119.800 -0.080 0.000 1.975 178 Q HA -0.236 4.102 4.340 -0.003 0.000 0.205 178 Q C 2.532 178.469 176.000 -0.106 0.000 0.990 178 Q CA 1.868 57.610 55.803 -0.102 0.000 0.845 178 Q CB -0.218 28.475 28.738 -0.075 0.000 0.913 178 Q HN 0.349 nan 8.270 nan 0.000 0.420 179 Q N 0.530 120.280 119.800 -0.083 0.000 2.197 179 Q HA -0.239 4.099 4.340 -0.003 0.000 0.207 179 Q C 1.772 177.706 176.000 -0.110 0.000 0.984 179 Q CA 2.150 57.901 55.803 -0.086 0.000 0.869 179 Q CB -0.196 28.502 28.738 -0.066 0.000 0.906 179 Q HN 0.450 nan 8.270 nan 0.000 0.426 180 Q N -0.738 118.998 119.800 -0.107 0.000 1.994 180 Q HA -0.104 4.234 4.340 -0.003 0.000 0.198 180 Q C 2.068 177.971 176.000 -0.161 0.000 0.976 180 Q CA 1.285 57.013 55.803 -0.125 0.000 0.828 180 Q CB -0.182 28.498 28.738 -0.097 0.000 0.894 180 Q HN 0.487 nan 8.270 nan 0.000 0.432 181 L N 0.607 121.753 121.223 -0.128 0.000 2.137 181 L HA -0.256 4.083 4.340 -0.003 0.000 0.213 181 L C 2.347 179.132 176.870 -0.141 0.000 1.085 181 L CA 1.065 55.847 54.840 -0.097 0.000 0.760 181 L CB -0.331 41.678 42.059 -0.083 0.000 0.893 181 L HN 0.372 nan 8.230 nan 0.000 0.434 182 I N -0.809 119.661 120.570 -0.167 0.000 2.277 182 I HA -0.227 3.941 4.170 -0.003 0.000 0.243 182 I C 2.020 177.983 176.117 -0.257 0.000 1.094 182 I CA 0.935 62.136 61.300 -0.166 0.000 1.393 182 I CB -0.344 37.574 38.000 -0.137 0.000 1.078 182 I HN 0.229 nan 8.210 nan 0.000 0.417 183 D N 0.999 121.237 120.400 -0.269 0.000 2.182 183 D HA -0.175 4.463 4.640 -0.003 0.000 0.201 183 D C 1.154 177.096 176.300 -0.597 0.000 0.986 183 D CA 1.232 55.020 54.000 -0.353 0.000 0.847 183 D CB -0.304 40.356 40.800 -0.233 0.000 0.942 183 D HN 0.338 nan 8.370 nan 0.000 0.467 184 D N -0.042 120.012 120.400 -0.576 0.000 2.319 184 D HA -0.040 4.598 4.640 -0.003 0.000 0.230 184 D C 0.206 176.018 176.300 -0.813 0.000 1.094 184 D CA 0.102 53.639 54.000 -0.772 0.000 0.856 184 D CB -0.111 40.107 40.800 -0.970 0.000 0.915 184 D HN 0.360 nan 8.370 nan 0.000 0.517 185 H N -1.661 117.245 119.070 -0.272 0.000 2.936 185 H HA -0.195 4.359 4.556 -0.003 0.000 0.276 185 H C 0.766 176.221 175.328 0.212 0.000 1.216 185 H CA 0.580 56.623 56.048 -0.008 0.000 1.132 185 H CB -2.102 27.684 29.762 0.039 0.000 1.303 185 H HN 0.394 nan 8.280 nan 0.000 0.370 186 F N -0.377 119.648 119.950 0.125 0.000 2.383 186 F HA 0.112 4.638 4.527 -0.002 0.000 0.287 186 F C 1.431 177.398 175.800 0.280 0.000 1.069 186 F CA -0.311 57.773 58.000 0.140 0.000 1.402 186 F CB 0.527 39.501 39.000 -0.044 0.000 1.116 186 F HN -0.013 nan 8.300 nan 0.000 0.549 187 L N 0.974 122.330 121.223 0.223 0.000 2.325 187 L HA 0.394 4.732 4.340 -0.003 0.000 0.278 187 L C -0.295 176.296 176.870 -0.465 0.000 1.023 187 L CA -1.362 53.345 54.840 -0.221 0.000 0.811 187 L CB 0.593 42.407 42.059 -0.409 0.000 1.249 187 L HN 0.034 nan 8.230 nan 0.000 0.431 188 F N 1.802 121.137 119.950 -1.025 0.000 2.589 188 F HA 0.294 4.819 4.527 -0.003 0.000 0.352 188 F C 0.632 176.250 175.800 -0.303 0.000 1.168 188 F CA -0.678 56.745 58.000 -0.962 0.000 1.353 188 F CB -0.320 37.884 39.000 -1.327 0.000 1.116 188 F HN 0.650 nan 8.300 nan 0.000 0.608 189 K N 1.168 121.625 120.400 0.094 0.000 2.120 189 K HA 0.266 4.585 4.320 -0.003 0.000 0.245 189 K C -0.870 175.823 176.600 0.155 0.000 1.024 189 K CA -0.629 55.709 56.287 0.085 0.000 0.906 189 K CB 1.033 33.585 32.500 0.086 0.000 1.051 189 K HN 0.918 nan 8.250 nan 0.000 0.491 190 E N -0.211 120.016 120.200 0.045 0.000 2.171 190 E HA 0.312 4.660 4.350 -0.003 0.000 0.271 190 E C -0.514 175.949 176.600 -0.228 0.000 0.916 190 E CA -0.470 55.886 56.400 -0.074 0.000 0.774 190 E CB 1.089 30.796 29.700 0.013 0.000 1.128 190 E HN 0.884 nan 8.360 nan 0.000 0.403 191 G N 4.363 112.881 108.800 -0.470 0.000 2.326 191 G HA2 -0.217 3.741 3.960 -0.003 0.000 0.286 191 G HA3 -0.217 3.741 3.960 -0.003 0.000 0.286 191 G C -0.345 174.437 174.900 -0.197 0.000 1.096 191 G CA 0.327 45.208 45.100 -0.366 0.000 1.003 191 G HN 0.661 nan 8.290 nan 0.000 0.503 192 D N 0.170 120.479 120.400 -0.153 0.000 2.343 192 D HA 0.165 4.804 4.640 -0.003 0.000 0.255 192 D C 1.936 178.219 176.300 -0.028 0.000 1.187 192 D CA -0.178 53.820 54.000 -0.003 0.000 0.875 192 D CB 0.528 41.381 40.800 0.088 0.000 1.136 192 D HN 0.619 nan 8.370 nan 0.000 0.469 193 R N 3.084 123.549 120.500 -0.059 0.000 2.096 193 R HA -0.161 4.177 4.340 -0.003 0.000 0.235 193 R C 1.714 177.885 176.300 -0.216 0.000 1.127 193 R CA 1.257 57.233 56.100 -0.206 0.000 0.968 193 R CB -0.607 29.479 30.300 -0.356 0.000 0.861 193 R HN 0.322 nan 8.270 nan 0.000 0.440 194 F N 1.599 121.494 119.950 -0.093 0.000 2.134 194 F HA -0.005 4.520 4.527 -0.003 0.000 0.299 194 F C 2.244 178.015 175.800 -0.048 0.000 1.097 194 F CA 0.943 58.921 58.000 -0.036 0.000 1.264 194 F CB -0.424 38.578 39.000 0.003 0.000 1.001 194 F HN -0.113 nan 8.300 nan 0.000 0.479 195 L N -0.624 120.683 121.223 0.140 0.000 2.217 195 L HA -0.170 4.168 4.340 -0.003 0.000 0.211 195 L C 2.371 179.206 176.870 -0.059 0.000 1.107 195 L CA 1.000 55.837 54.840 -0.006 0.000 0.783 195 L CB -0.597 41.488 42.059 0.044 0.000 0.919 195 L HN 0.223 nan 8.230 nan 0.000 0.442 196 Q N -0.358 119.398 119.800 -0.073 0.000 1.990 196 Q HA -0.179 4.160 4.340 -0.003 0.000 0.200 196 Q C 2.211 178.163 176.000 -0.079 0.000 0.980 196 Q CA 2.162 57.905 55.803 -0.100 0.000 0.832 196 Q CB -0.322 28.337 28.738 -0.132 0.000 0.897 196 Q HN 0.551 nan 8.270 nan 0.000 0.427 197 T N -1.524 112.982 114.554 -0.081 0.000 3.025 197 T HA -0.014 4.334 4.350 -0.003 0.000 0.270 197 T C 1.540 176.221 174.700 -0.032 0.000 1.126 197 T CA 0.933 62.996 62.100 -0.060 0.000 1.105 197 T CB -0.075 68.749 68.868 -0.073 0.000 0.884 197 T HN 0.256 nan 8.240 nan 0.000 0.522 198 A N 1.228 124.017 122.820 -0.052 0.000 2.238 198 A HA 0.282 4.600 4.320 -0.003 0.000 0.210 198 A C 0.960 178.555 177.584 0.018 0.000 1.179 198 A CA -0.099 51.904 52.037 -0.058 0.000 0.827 198 A CB -0.285 18.501 19.000 -0.357 0.000 0.856 198 A HN 0.491 nan 8.150 nan 0.000 0.488 199 N N -1.761 116.934 118.700 -0.009 0.000 2.780 199 N HA -0.178 4.560 4.740 -0.003 0.000 0.247 199 N C 0.358 175.871 175.510 0.004 0.000 1.076 199 N CA 0.864 53.913 53.050 -0.002 0.000 0.688 199 N CB -1.323 37.177 38.487 0.022 0.000 0.957 199 N HN 0.703 nan 8.380 nan 0.000 0.551 200 A N -1.275 121.536 122.820 -0.016 0.000 2.594 200 A HA 0.428 4.746 4.320 -0.003 0.000 0.287 200 A C 1.118 178.740 177.584 0.065 0.000 1.227 200 A CA 0.109 52.122 52.037 -0.040 0.000 0.952 200 A CB 0.158 19.084 19.000 -0.125 0.000 1.161 200 A HN 0.487 nan 8.150 nan 0.000 0.524 201 C N -0.106 119.225 119.300 0.052 0.000 3.626 201 C HA 0.311 4.769 4.460 -0.003 0.000 0.276 201 C C 0.885 175.913 174.990 0.063 0.000 1.694 201 C CA -0.912 58.180 59.018 0.123 0.000 1.785 201 C CB -1.161 26.538 27.740 -0.068 0.000 3.152 201 C HN 0.523 nan 8.230 nan 0.000 0.571 202 R N 0.517 120.983 120.500 -0.055 0.000 2.756 202 R HA 0.116 4.454 4.340 -0.003 0.000 0.264 202 R C 0.307 176.423 176.300 -0.308 0.000 1.026 202 R CA 0.555 56.443 56.100 -0.353 0.000 1.121 202 R CB -0.057 29.842 30.300 -0.669 0.000 0.999 202 R HN 0.614 nan 8.270 nan 0.000 0.449 203 Y N -2.416 117.921 120.300 0.061 0.000 4.324 203 Y HA -0.289 4.259 4.550 -0.002 0.000 0.224 203 Y C 0.278 176.157 175.900 -0.034 0.000 1.113 203 Y CA 0.303 58.410 58.100 0.011 0.000 1.887 203 Y CB -1.659 36.805 38.460 0.006 0.000 1.602 203 Y HN 0.623 nan 8.280 nan 0.000 0.654 204 W N 5.436 126.673 121.300 -0.104 0.000 2.193 204 W HA 0.149 4.808 4.660 -0.001 0.000 0.338 204 W C -1.628 174.865 176.519 -0.043 0.000 1.310 204 W CA -0.971 56.308 57.345 -0.110 0.000 1.243 204 W CB 1.031 30.430 29.460 -0.101 0.000 1.165 204 W HN 0.008 nan 8.180 nan 0.000 0.566 205 P HA 0.050 nan 4.420 nan 0.000 0.254 205 P C -0.023 176.979 177.300 -0.496 0.000 1.620 205 P CA -0.090 62.504 63.100 -0.843 0.000 1.050 205 P CB 0.005 31.289 31.700 -0.693 0.000 1.539 206 T N 0.628 115.016 114.554 -0.278 0.000 2.934 206 T HA 0.279 4.627 4.350 -0.003 0.000 0.306 206 T C 1.528 176.079 174.700 -0.249 0.000 1.042 206 T CA 1.466 63.458 62.100 -0.181 0.000 1.145 206 T CB 0.063 68.891 68.868 -0.067 0.000 0.982 206 T HN 0.407 nan 8.240 nan 0.000 0.544 207 G N 2.670 111.411 108.800 -0.098 0.000 2.189 207 G HA2 -0.287 3.672 3.960 -0.003 0.000 0.267 207 G HA3 -0.287 3.672 3.960 -0.003 0.000 0.267 207 G C 0.301 175.179 174.900 -0.036 0.000 0.975 207 G CA 0.166 45.261 45.100 -0.008 0.000 0.644 207 G HN 0.659 nan 8.290 nan 0.000 0.537 208 R N 0.373 120.753 120.500 -0.200 0.000 2.500 208 R HA 0.716 5.054 4.340 -0.003 0.000 0.275 208 R C 0.819 177.165 176.300 0.077 0.000 1.051 208 R CA 0.895 56.890 56.100 -0.174 0.000 1.088 208 R CB 1.432 31.361 30.300 -0.618 0.000 1.063 208 R HN 1.027 nan 8.270 nan 0.000 0.511 209 G N 0.145 109.124 108.800 0.299 0.000 2.342 209 G HA2 0.411 4.369 3.960 -0.003 0.000 0.297 209 G HA3 0.411 4.369 3.960 -0.003 0.000 0.297 209 G C -1.818 173.347 174.900 0.443 0.000 1.313 209 G CA -0.649 44.626 45.100 0.293 0.000 0.830 209 G HN 0.544 nan 8.290 nan 0.000 0.506 210 I N -0.180 120.575 120.570 0.308 0.000 2.610 210 I HA 0.674 4.842 4.170 -0.003 0.000 0.289 210 I C -1.860 174.534 176.117 0.461 0.000 1.163 210 I CA -1.083 60.469 61.300 0.420 0.000 1.044 210 I CB 1.714 39.848 38.000 0.223 0.000 1.251 210 I HN 0.592 nan 8.210 nan 0.000 0.424 211 F N 8.362 128.549 119.950 0.396 0.000 2.443 211 F HA 0.722 5.248 4.527 -0.002 0.000 0.335 211 F C -0.834 175.014 175.800 0.080 0.000 1.104 211 F CA 0.126 58.285 58.000 0.265 0.000 1.013 211 F CB 0.820 39.956 39.000 0.227 0.000 1.136 211 F HN 0.627 nan 8.300 nan 0.000 0.470 212 H N 2.041 120.579 119.070 -0.888 0.000 3.079 212 H HA 0.356 4.911 4.556 -0.002 0.000 0.356 212 H C -1.560 173.373 175.328 -0.660 0.000 1.221 212 H CA -1.474 54.136 56.048 -0.729 0.000 1.185 212 H CB 0.208 29.726 29.762 -0.407 0.000 1.882 212 H HN 0.576 nan 8.280 nan 0.000 0.543 213 N N 1.399 119.998 118.700 -0.168 0.000 2.482 213 N HA -0.009 4.729 4.740 -0.003 0.000 0.260 213 N C 0.146 175.711 175.510 0.091 0.000 1.236 213 N CA 0.109 53.157 53.050 -0.003 0.000 0.938 213 N CB 0.580 39.164 38.487 0.161 0.000 1.128 213 N HN 0.766 nan 8.380 nan 0.000 0.448 214 D N 0.752 121.192 120.400 0.068 0.000 2.149 214 D HA -0.233 4.405 4.640 -0.003 0.000 0.194 214 D C 1.497 177.820 176.300 0.038 0.000 1.001 214 D CA 2.149 56.200 54.000 0.086 0.000 0.849 214 D CB -0.334 40.501 40.800 0.058 0.000 0.939 214 D HN 0.776 nan 8.370 nan 0.000 0.449 215 A N 0.622 123.452 122.820 0.018 0.000 2.076 215 A HA -0.177 4.141 4.320 -0.003 0.000 0.220 215 A C 1.079 178.594 177.584 -0.116 0.000 1.160 215 A CA 1.207 53.234 52.037 -0.016 0.000 0.653 215 A CB -0.368 18.637 19.000 0.009 0.000 0.801 215 A HN 0.304 nan 8.150 nan 0.000 0.455 216 K N -1.753 118.533 120.400 -0.192 0.000 3.117 216 K HA -0.151 4.168 4.320 -0.003 0.000 0.269 216 K C 0.558 176.883 176.600 -0.458 0.000 1.098 216 K CA 0.945 56.911 56.287 -0.535 0.000 0.785 216 K CB -2.282 29.640 32.500 -0.963 0.000 1.242 216 K HN 0.807 nan 8.250 nan 0.000 0.491 217 T N -2.297 112.163 114.554 -0.157 0.000 3.054 217 T HA 0.267 4.616 4.350 -0.003 0.000 0.255 217 T C -0.131 174.619 174.700 0.084 0.000 1.035 217 T CA -0.323 61.748 62.100 -0.048 0.000 0.941 217 T CB 0.057 68.933 68.868 0.013 0.000 1.026 217 T HN 0.243 nan 8.240 nan 0.000 0.533 218 F N 1.785 121.689 119.950 -0.077 0.000 2.653 218 F HA 0.709 5.234 4.527 -0.004 0.000 0.327 218 F C -2.425 173.406 175.800 0.053 0.000 1.195 218 F CA -2.343 55.658 58.000 0.002 0.000 0.993 218 F CB 1.146 40.178 39.000 0.055 0.000 1.259 218 F HN -0.076 nan 8.300 nan 0.000 0.478 219 L N 5.446 126.343 121.223 -0.544 0.000 2.341 219 L HA 0.867 5.205 4.340 -0.003 0.000 0.254 219 L C -1.110 175.577 176.870 -0.306 0.000 1.040 219 L CA -1.221 53.371 54.840 -0.413 0.000 0.837 219 L CB 2.109 44.103 42.059 -0.109 0.000 1.425 219 L HN 0.354 nan 8.230 nan 0.000 0.414 220 V N -0.099 119.836 119.914 0.036 0.000 2.577 220 V HA 0.341 4.460 4.120 -0.003 0.000 0.294 220 V C -1.416 174.948 176.094 0.449 0.000 1.052 220 V CA -0.499 61.901 62.300 0.166 0.000 0.891 220 V CB 1.707 33.626 31.823 0.160 0.000 1.017 220 V HN 0.561 nan 8.190 nan 0.000 0.436 221 W N 4.209 125.650 121.300 0.236 0.000 2.345 221 W HA 0.549 5.207 4.660 -0.003 0.000 0.308 221 W C -0.124 176.545 176.519 0.250 0.000 1.273 221 W CA -0.972 56.583 57.345 0.350 0.000 1.243 221 W CB 1.101 30.791 29.460 0.383 0.000 1.260 221 W HN 0.271 nan 8.180 nan 0.000 0.509 222 V N 5.776 125.990 119.914 0.501 0.000 2.370 222 V HA 0.177 4.295 4.120 -0.003 0.000 0.283 222 V C 0.244 176.431 176.094 0.156 0.000 1.023 222 V CA -1.075 61.395 62.300 0.284 0.000 0.857 222 V CB 0.841 32.809 31.823 0.243 0.000 0.985 222 V HN 0.643 nan 8.190 nan 0.000 0.443 223 N N 3.030 121.802 118.700 0.119 0.000 2.756 223 N HA -0.164 4.574 4.740 -0.003 0.000 0.248 223 N C 0.499 175.969 175.510 -0.067 0.000 1.062 223 N CA 1.331 54.441 53.050 0.099 0.000 0.696 223 N CB -0.317 38.281 38.487 0.185 0.000 0.946 223 N HN 0.942 nan 8.380 nan 0.000 0.548 224 E N 0.415 120.529 120.200 -0.144 0.000 3.497 224 E HA 0.098 4.446 4.350 -0.003 0.000 0.384 224 E C 1.195 177.808 176.600 0.022 0.000 0.451 224 E CA -0.148 56.089 56.400 -0.270 0.000 2.217 224 E CB 0.221 29.533 29.700 -0.646 0.000 2.185 224 E HN 0.295 nan 8.360 nan 0.000 0.461 225 Q N 0.015 119.877 119.800 0.102 0.000 2.061 225 Q HA -0.110 4.228 4.340 -0.003 0.000 0.204 225 Q C -0.148 175.943 176.000 0.152 0.000 0.984 225 Q CA 1.516 57.435 55.803 0.195 0.000 0.846 225 Q CB 0.198 29.107 28.738 0.284 0.000 0.902 225 Q HN 0.239 nan 8.270 nan 0.000 0.421 226 D N -2.586 117.901 120.400 0.145 0.000 2.414 226 D HA 0.144 4.782 4.640 -0.003 0.000 0.241 226 D C 0.416 176.822 176.300 0.176 0.000 1.008 226 D CA -0.461 53.593 54.000 0.091 0.000 1.001 226 D CB 0.808 41.637 40.800 0.049 0.000 1.277 226 D HN 0.254 nan 8.370 nan 0.000 0.538 227 H N -0.441 118.695 119.070 0.110 0.000 2.319 227 H HA -0.061 4.493 4.556 -0.003 0.000 0.299 227 H C 0.055 175.430 175.328 0.078 0.000 1.092 227 H CA 0.740 56.838 56.048 0.083 0.000 1.302 227 H CB 0.284 30.102 29.762 0.094 0.000 1.373 227 H HN 0.006 nan 8.280 nan 0.000 0.497 228 L N 0.067 121.393 121.223 0.173 0.000 2.388 228 L HA 0.409 4.747 4.340 -0.003 0.000 0.264 228 L C -0.463 176.439 176.870 0.052 0.000 0.998 228 L CA -0.618 54.287 54.840 0.107 0.000 0.817 228 L CB 2.303 44.386 42.059 0.039 0.000 1.338 228 L HN 0.020 nan 8.230 nan 0.000 0.414 229 R N 3.110 123.659 120.500 0.082 0.000 2.521 229 R HA 0.511 4.849 4.340 -0.003 0.000 0.295 229 R C -1.268 174.987 176.300 -0.076 0.000 1.183 229 R CA -0.355 55.725 56.100 -0.032 0.000 0.957 229 R CB 1.263 31.521 30.300 -0.069 0.000 1.171 229 R HN 0.560 nan 8.270 nan 0.000 0.494 230 I N 5.151 125.697 120.570 -0.041 0.000 2.337 230 I HA 0.330 4.498 4.170 -0.003 0.000 0.291 230 I C 0.517 176.638 176.117 0.007 0.000 1.046 230 I CA -0.057 61.273 61.300 0.050 0.000 1.324 230 I CB 0.550 38.619 38.000 0.114 0.000 1.409 230 I HN 0.283 nan 8.210 nan 0.000 0.494 231 I N 4.697 125.261 120.570 -0.010 0.000 2.693 231 I HA 0.468 4.636 4.170 -0.003 0.000 0.303 231 I C -0.026 176.156 176.117 0.109 0.000 1.025 231 I CA -0.590 60.686 61.300 -0.039 0.000 1.086 231 I CB 2.094 39.971 38.000 -0.205 0.000 1.268 231 I HN 0.438 nan 8.210 nan 0.000 0.440 232 S N 6.881 122.626 115.700 0.075 0.000 2.736 232 S HA 0.760 5.229 4.470 -0.003 0.000 0.285 232 S C -0.745 173.886 174.600 0.052 0.000 1.163 232 S CA -0.678 57.583 58.200 0.102 0.000 1.025 232 S CB 0.722 63.970 63.200 0.080 0.000 1.030 232 S HN 0.661 nan 8.310 nan 0.000 0.486 233 M N 3.280 122.906 119.600 0.043 0.000 2.716 233 M HA 0.751 5.229 4.480 -0.003 0.000 0.278 233 M C -1.905 174.425 176.300 0.049 0.000 1.281 233 M CA -0.825 54.501 55.300 0.043 0.000 0.814 233 M CB 2.070 34.707 32.600 0.061 0.000 1.719 233 M HN 0.645 nan 8.290 nan 0.000 0.457 234 Q N -0.320 119.516 119.800 0.060 0.000 2.791 234 Q HA 0.444 4.783 4.340 -0.003 0.000 0.280 234 Q C -1.947 174.089 176.000 0.061 0.000 0.928 234 Q CA -1.289 54.555 55.803 0.067 0.000 0.819 234 Q CB 1.299 30.066 28.738 0.047 0.000 1.552 234 Q HN 0.628 nan 8.270 nan 0.000 0.410 235 K N 0.696 121.137 120.400 0.069 0.000 2.295 235 K HA 0.633 4.952 4.320 -0.003 0.000 0.270 235 K C 0.537 177.162 176.600 0.042 0.000 1.011 235 K CA 1.429 57.749 56.287 0.055 0.000 0.953 235 K CB 0.865 33.399 32.500 0.058 0.000 0.956 235 K HN 0.971 nan 8.250 nan 0.000 0.477 236 G N 0.315 109.138 108.800 0.038 0.000 2.483 236 G HA2 -0.084 3.875 3.960 -0.003 0.000 0.521 236 G HA3 -0.084 3.875 3.960 -0.003 0.000 0.521 236 G C 0.165 175.086 174.900 0.036 0.000 1.278 236 G CA -0.380 44.742 45.100 0.036 0.000 0.965 236 G HN 0.649 nan 8.290 nan 0.000 0.504 237 G N -0.927 107.893 108.800 0.035 0.000 3.863 237 G HA2 0.425 4.384 3.960 -0.003 0.000 0.290 237 G HA3 0.425 4.384 3.960 -0.003 0.000 0.290 237 G C 0.040 174.955 174.900 0.025 0.000 1.018 237 G CA 0.946 46.064 45.100 0.031 0.000 0.824 237 G HN 0.721 nan 8.290 nan 0.000 0.507 238 D N 1.564 121.981 120.400 0.027 0.000 2.498 238 D HA 0.049 4.687 4.640 -0.003 0.000 0.229 238 D C 1.633 177.952 176.300 0.032 0.000 1.188 238 D CA -0.519 53.497 54.000 0.027 0.000 1.028 238 D CB 0.644 41.461 40.800 0.028 0.000 1.087 238 D HN 0.063 nan 8.370 nan 0.000 0.510 239 L N 4.665 125.903 121.223 0.024 0.000 2.017 239 L HA -0.113 4.225 4.340 -0.003 0.000 0.208 239 L C 2.154 179.060 176.870 0.060 0.000 1.073 239 L CA 1.832 56.689 54.840 0.028 0.000 0.745 239 L CB -0.532 41.520 42.059 -0.011 0.000 0.894 239 L HN 0.267 nan 8.230 nan 0.000 0.432 240 K N -1.220 119.211 120.400 0.051 0.000 2.015 240 K HA -0.237 4.081 4.320 -0.003 0.000 0.216 240 K C 1.913 178.565 176.600 0.088 0.000 1.052 240 K CA 2.634 58.968 56.287 0.078 0.000 0.937 240 K CB -0.435 32.097 32.500 0.055 0.000 0.719 240 K HN 0.453 nan 8.250 nan 0.000 0.446 241 T N 0.706 115.292 114.554 0.055 0.000 2.635 241 T HA -0.168 4.180 4.350 -0.003 0.000 0.267 241 T C 1.911 176.634 174.700 0.038 0.000 1.040 241 T CA 1.754 63.876 62.100 0.036 0.000 1.156 241 T CB -0.387 68.497 68.868 0.027 0.000 0.863 241 T HN 0.018 nan 8.240 nan 0.000 0.430 242 V N 0.383 120.331 119.914 0.057 0.000 2.252 242 V HA -0.235 3.883 4.120 -0.003 0.000 0.249 242 V C 2.042 178.183 176.094 0.078 0.000 1.056 242 V CA 1.990 64.327 62.300 0.061 0.000 1.022 242 V CB -0.805 31.061 31.823 0.072 0.000 0.641 242 V HN 0.452 nan 8.190 nan 0.000 0.445 243 Y N 1.364 121.646 120.300 -0.031 0.000 2.097 243 Y HA -0.286 4.263 4.550 -0.002 0.000 0.282 243 Y C 2.619 178.439 175.900 -0.133 0.000 1.152 243 Y CA 2.375 60.443 58.100 -0.053 0.000 1.136 243 Y CB -0.436 38.025 38.460 0.001 0.000 0.975 243 Y HN 0.151 nan 8.280 nan 0.000 0.498 244 K N 0.829 121.226 120.400 -0.006 0.000 2.113 244 K HA -0.241 4.077 4.320 -0.003 0.000 0.208 244 K C 2.350 178.813 176.600 -0.229 0.000 1.047 244 K CA 1.940 58.143 56.287 -0.139 0.000 0.928 244 K CB -0.499 31.980 32.500 -0.035 0.000 0.716 244 K HN 0.374 nan 8.250 nan 0.000 0.446 245 R N -0.295 120.109 120.500 -0.160 0.000 2.066 245 R HA -0.093 4.245 4.340 -0.003 0.000 0.232 245 R C 2.202 178.341 176.300 -0.268 0.000 1.131 245 R CA 1.422 57.414 56.100 -0.181 0.000 0.955 245 R CB -0.451 29.793 30.300 -0.093 0.000 0.851 245 R HN 0.267 nan 8.270 nan 0.000 0.432 246 L N 0.867 121.936 121.223 -0.257 0.000 2.042 246 L HA -0.145 4.194 4.340 -0.003 0.000 0.210 246 L C 2.061 178.623 176.870 -0.513 0.000 1.076 246 L CA 1.560 56.226 54.840 -0.289 0.000 0.749 246 L CB -0.409 41.517 42.059 -0.221 0.000 0.893 246 L HN 0.016 nan 8.230 nan 0.000 0.432 247 V N -0.777 118.647 119.914 -0.817 0.000 2.261 247 V HA -0.310 3.808 4.120 -0.003 0.000 0.246 247 V C 2.468 178.183 176.094 -0.632 0.000 1.047 247 V CA 2.258 63.852 62.300 -1.178 0.000 1.015 247 V CB -1.266 29.735 31.823 -1.369 0.000 0.642 247 V HN 0.536 nan 8.190 nan 0.000 0.446 248 T N 0.434 114.719 114.554 -0.449 0.000 2.737 248 T HA -0.236 4.113 4.350 -0.003 0.000 0.269 248 T C 1.994 176.531 174.700 -0.273 0.000 1.040 248 T CA 1.806 63.728 62.100 -0.297 0.000 1.142 248 T CB -0.457 68.261 68.868 -0.250 0.000 0.861 248 T HN 0.597 nan 8.240 nan 0.000 0.456 249 A N 1.099 123.717 122.820 -0.338 0.000 1.832 249 A HA -0.031 4.287 4.320 -0.003 0.000 0.214 249 A C 2.610 180.124 177.584 -0.115 0.000 1.200 249 A CA 1.589 53.435 52.037 -0.317 0.000 0.610 249 A CB -1.143 17.599 19.000 -0.429 0.000 0.842 249 A HN 0.314 nan 8.150 nan 0.000 0.444 250 V N 1.095 120.963 119.914 -0.077 0.000 2.252 250 V HA -0.332 3.786 4.120 -0.003 0.000 0.249 250 V C 2.272 178.445 176.094 0.132 0.000 1.056 250 V CA 2.477 64.822 62.300 0.076 0.000 1.022 250 V CB -1.100 30.826 31.823 0.172 0.000 0.641 250 V HN 0.522 nan 8.190 nan 0.000 0.445 251 D N -0.003 120.458 120.400 0.102 0.000 2.106 251 D HA -0.213 4.425 4.640 -0.003 0.000 0.191 251 D C 2.052 178.393 176.300 0.069 0.000 0.997 251 D CA 1.995 56.077 54.000 0.138 0.000 0.834 251 D CB -0.581 40.282 40.800 0.105 0.000 0.956 251 D HN 0.572 nan 8.370 nan 0.000 0.448 252 N N 0.563 119.265 118.700 0.004 0.000 2.036 252 N HA -0.155 4.583 4.740 -0.003 0.000 0.195 252 N C 1.922 177.437 175.510 0.010 0.000 1.037 252 N CA 1.226 54.269 53.050 -0.013 0.000 0.855 252 N CB -0.252 38.201 38.487 -0.058 0.000 1.033 252 N HN 0.141 nan 8.380 nan 0.000 0.423 253 I N 0.419 121.016 120.570 0.044 0.000 2.252 253 I HA -0.190 3.979 4.170 -0.003 0.000 0.245 253 I C 1.929 178.073 176.117 0.045 0.000 1.102 253 I CA 1.123 62.467 61.300 0.074 0.000 1.385 253 I CB -0.407 37.702 38.000 0.181 0.000 1.064 253 I HN 0.321 nan 8.210 nan 0.000 0.414 254 E N 0.630 120.906 120.200 0.127 0.000 2.267 254 E HA -0.205 4.144 4.350 -0.003 0.000 0.197 254 E C 2.109 178.693 176.600 -0.028 0.000 0.998 254 E CA 1.576 58.024 56.400 0.081 0.000 0.830 254 E CB -0.108 29.727 29.700 0.225 0.000 0.751 254 E HN 0.538 nan 8.360 nan 0.000 0.491 255 S N 0.165 115.861 115.700 -0.008 0.000 2.527 255 S HA 0.010 4.478 4.470 -0.003 0.000 0.222 255 S C 1.504 176.069 174.600 -0.058 0.000 0.985 255 S CA 0.413 58.600 58.200 -0.021 0.000 0.921 255 S CB 0.177 63.376 63.200 -0.003 0.000 0.772 255 S HN 0.127 nan 8.310 nan 0.000 0.529 256 K N -0.180 120.163 120.400 -0.095 0.000 2.435 256 K HA 0.431 4.750 4.320 -0.003 0.000 0.199 256 K C -0.317 176.183 176.600 -0.167 0.000 1.153 256 K CA 0.080 56.304 56.287 -0.105 0.000 0.974 256 K CB 0.551 33.005 32.500 -0.078 0.000 0.997 256 K HN 0.272 nan 8.250 nan 0.000 0.547 257 L N 3.094 124.131 121.223 -0.311 0.000 2.365 257 L HA 0.405 4.743 4.340 -0.003 0.000 0.273 257 L C -2.551 173.922 176.870 -0.663 0.000 1.000 257 L CA -2.287 52.275 54.840 -0.464 0.000 0.819 257 L CB 2.004 43.723 42.059 -0.565 0.000 1.284 257 L HN -0.147 nan 8.230 nan 0.000 0.418 258 P HA 0.209 nan 4.420 nan 0.000 0.280 258 P C -1.103 176.164 177.300 -0.054 0.000 1.300 258 P CA 0.121 63.116 63.100 -0.176 0.000 0.785 258 P CB 0.144 31.822 31.700 -0.036 0.000 0.874 259 F N 0.630 120.691 119.950 0.186 0.000 2.422 259 F HA 0.230 4.757 4.527 -0.001 0.000 0.333 259 F C 1.146 177.125 175.800 0.299 0.000 1.095 259 F CA -1.077 57.071 58.000 0.246 0.000 1.038 259 F CB 1.507 40.658 39.000 0.252 0.000 1.156 259 F HN 0.153 nan 8.300 nan 0.000 0.483 260 S N 2.140 118.150 115.700 0.517 0.000 2.488 260 S HA 0.042 4.510 4.470 -0.003 0.000 0.278 260 S C -0.600 174.231 174.600 0.386 0.000 1.259 260 S CA -0.138 58.283 58.200 0.368 0.000 1.061 260 S CB -0.248 63.127 63.200 0.293 0.000 0.910 260 S HN 0.430 nan 8.310 nan 0.000 0.491 261 H N 2.374 121.541 119.070 0.163 0.000 2.823 261 H HA 0.329 4.883 4.556 -0.003 0.000 0.332 261 H C -1.336 173.975 175.328 -0.029 0.000 0.980 261 H CA -0.692 55.343 56.048 -0.023 0.000 1.286 261 H CB 1.141 30.785 29.762 -0.197 0.000 1.541 261 H HN 0.596 nan 8.280 nan 0.000 0.521 262 D N 2.590 122.872 120.400 -0.197 0.000 2.210 262 D HA 0.091 4.729 4.640 -0.003 0.000 0.249 262 D C 0.770 177.023 176.300 -0.079 0.000 1.062 262 D CA -0.303 53.670 54.000 -0.046 0.000 0.891 262 D CB 1.173 41.986 40.800 0.023 0.000 1.186 262 D HN 0.442 nan 8.370 nan 0.000 0.432 263 D N 2.179 122.592 120.400 0.020 0.000 2.264 263 D HA -0.106 4.532 4.640 -0.003 0.000 0.208 263 D C 1.456 177.722 176.300 -0.058 0.000 0.966 263 D CA 0.643 54.662 54.000 0.033 0.000 0.864 263 D CB 0.236 41.041 40.800 0.009 0.000 0.933 263 D HN 0.424 nan 8.370 nan 0.000 0.499 264 R N -0.658 119.715 120.500 -0.211 0.000 2.225 264 R HA 0.075 4.413 4.340 -0.003 0.000 0.194 264 R C 1.158 177.210 176.300 -0.412 0.000 0.957 264 R CA 0.169 56.052 56.100 -0.362 0.000 1.042 264 R CB 0.312 30.209 30.300 -0.672 0.000 1.004 264 R HN 0.095 nan 8.270 nan 0.000 0.509 265 F N -0.095 119.777 119.950 -0.129 0.000 2.682 265 F HA 0.325 4.850 4.527 -0.003 0.000 0.308 265 F C 1.284 176.765 175.800 -0.532 0.000 1.093 265 F CA 0.072 57.872 58.000 -0.332 0.000 1.244 265 F CB 1.088 39.828 39.000 -0.435 0.000 1.052 265 F HN 0.215 nan 8.300 nan 0.000 0.573 266 G N 1.254 109.762 108.800 -0.486 0.000 2.552 266 G HA2 -0.320 3.639 3.960 -0.003 0.000 0.265 266 G HA3 -0.320 3.639 3.960 -0.003 0.000 0.265 266 G C -0.265 174.022 174.900 -1.022 0.000 1.234 266 G CA -0.655 43.836 45.100 -1.016 0.000 0.944 266 G HN 0.081 nan 8.290 nan 0.000 0.568 267 F N 1.102 120.748 119.950 -0.507 0.000 2.578 267 F HA 0.422 4.947 4.527 -0.003 0.000 0.381 267 F C 1.457 177.152 175.800 -0.176 0.000 1.069 267 F CA -0.171 57.700 58.000 -0.216 0.000 1.231 267 F CB 0.358 39.305 39.000 -0.087 0.000 1.086 267 F HN 0.321 nan 8.300 nan 0.000 0.564 268 L N 3.527 124.817 121.223 0.111 0.000 2.371 268 L HA 0.414 4.752 4.340 -0.003 0.000 0.272 268 L C 0.442 177.401 176.870 0.149 0.000 1.124 268 L CA -0.339 54.574 54.840 0.121 0.000 0.816 268 L CB 1.116 43.355 42.059 0.300 0.000 1.129 268 L HN 0.739 nan 8.230 nan 0.000 0.448 269 T N -1.813 112.735 114.554 -0.011 0.000 2.887 269 T HA 0.304 4.652 4.350 -0.003 0.000 0.292 269 T C 0.478 174.826 174.700 -0.588 0.000 1.087 269 T CA -0.647 61.333 62.100 -0.200 0.000 1.009 269 T CB 1.309 70.120 68.868 -0.095 0.000 1.203 269 T HN 0.347 nan 8.240 nan 0.000 0.518 270 F N 0.849 120.292 119.950 -0.846 0.000 2.113 270 F HA 0.190 4.716 4.527 -0.002 0.000 0.297 270 F C 1.295 176.980 175.800 -0.192 0.000 1.103 270 F CA -0.406 57.121 58.000 -0.789 0.000 1.248 270 F CB -0.483 38.318 39.000 -0.332 0.000 0.999 270 F HN 0.791 nan 8.300 nan 0.000 0.475 271 C N 3.621 122.825 119.300 -0.160 0.000 2.350 271 C HA 0.379 4.837 4.460 -0.003 0.000 0.348 271 C C -0.858 174.044 174.990 -0.147 0.000 1.260 271 C CA -1.852 56.982 59.018 -0.306 0.000 1.966 271 C CB 0.801 28.355 27.740 -0.310 0.000 2.380 271 C HN 0.336 nan 8.230 nan 0.000 0.535 272 P HA -0.112 nan 4.420 nan 0.000 0.223 272 P C 1.237 178.500 177.300 -0.061 0.000 1.144 272 P CA 2.098 65.223 63.100 0.042 0.000 0.783 272 P CB -0.276 31.508 31.700 0.140 0.000 0.771 273 T N -4.709 109.672 114.554 -0.288 0.000 3.055 273 T HA 0.051 4.400 4.350 -0.003 0.000 0.265 273 T C 1.408 176.102 174.700 -0.011 0.000 1.111 273 T CA 0.580 62.415 62.100 -0.441 0.000 1.118 273 T CB -0.673 67.665 68.868 -0.882 0.000 0.909 273 T HN 0.007 nan 8.240 nan 0.000 0.501 274 N N 0.755 119.447 118.700 -0.013 0.000 2.214 274 N HA 0.339 5.077 4.740 -0.003 0.000 0.214 274 N C 0.198 175.705 175.510 -0.006 0.000 1.132 274 N CA -0.103 52.965 53.050 0.030 0.000 0.856 274 N CB 0.355 38.845 38.487 0.004 0.000 1.020 274 N HN 0.439 nan 8.380 nan 0.000 0.509 275 L N -0.476 120.718 121.223 -0.049 0.000 2.468 275 L HA 0.220 4.558 4.340 -0.003 0.000 0.253 275 L C 1.835 178.541 176.870 -0.272 0.000 1.237 275 L CA 0.555 55.277 54.840 -0.196 0.000 0.823 275 L CB -0.025 41.832 42.059 -0.337 0.000 1.124 275 L HN 0.258 nan 8.230 nan 0.000 0.504 276 G N 0.066 108.604 108.800 -0.438 0.000 2.950 276 G HA2 -0.395 3.563 3.960 -0.003 0.000 0.299 276 G HA3 -0.395 3.563 3.960 -0.003 0.000 0.299 276 G C 0.768 175.441 174.900 -0.379 0.000 1.310 276 G CA 0.576 45.194 45.100 -0.804 0.000 0.994 276 G HN 0.779 nan 8.290 nan 0.000 0.575 277 T N -1.088 113.410 114.554 -0.094 0.000 3.060 277 T HA 0.316 4.664 4.350 -0.003 0.000 0.249 277 T C 1.922 176.679 174.700 0.095 0.000 1.079 277 T CA 1.867 64.031 62.100 0.108 0.000 1.013 277 T CB -0.367 68.596 68.868 0.158 0.000 0.975 277 T HN 2.711 nan 8.240 nan 0.000 0.518 278 T N -0.379 114.202 114.554 0.045 0.000 4.242 278 T HA -0.314 4.034 4.350 -0.003 0.000 0.327 278 T C -0.024 174.714 174.700 0.064 0.000 0.837 278 T CA 1.137 63.258 62.100 0.035 0.000 1.949 278 T CB -2.613 66.250 68.868 -0.009 0.000 1.943 278 T HN 0.716 nan 8.240 nan 0.000 0.863 279 M N 0.796 120.460 119.600 0.106 0.000 2.264 279 M HA 0.569 5.048 4.480 -0.003 0.000 0.352 279 M C 0.097 176.469 176.300 0.120 0.000 1.173 279 M CA -0.813 54.568 55.300 0.134 0.000 1.075 279 M CB 1.089 33.810 32.600 0.203 0.000 1.621 279 M HN 0.373 nan 8.290 nan 0.000 0.457 280 R N 3.554 124.114 120.500 0.101 0.000 2.507 280 R HA 0.625 4.964 4.340 -0.003 0.000 0.298 280 R C -1.757 174.588 176.300 0.074 0.000 1.087 280 R CA -0.308 55.842 56.100 0.084 0.000 0.917 280 R CB 1.426 31.767 30.300 0.069 0.000 1.173 280 R HN 0.815 nan 8.270 nan 0.000 0.472 281 A N 2.524 125.387 122.820 0.071 0.000 2.301 281 A HA 0.705 5.023 4.320 -0.003 0.000 0.312 281 A C -0.553 177.051 177.584 0.033 0.000 1.182 281 A CA -0.344 51.726 52.037 0.056 0.000 0.826 281 A CB 1.078 20.103 19.000 0.041 0.000 1.134 281 A HN 0.817 nan 8.150 nan 0.000 0.501 282 S N -0.111 115.602 115.700 0.021 0.000 2.643 282 S HA 0.806 5.274 4.470 -0.003 0.000 0.270 282 S C -0.773 173.827 174.600 -0.001 0.000 1.166 282 S CA -0.065 58.145 58.200 0.017 0.000 0.815 282 S CB 1.105 64.323 63.200 0.030 0.000 1.139 282 S HN 2.196 nan 8.310 nan 0.000 0.472 283 V N -1.726 118.201 119.914 0.022 0.000 3.048 283 V HA 0.606 4.724 4.120 -0.003 0.000 0.303 283 V C -1.396 174.776 176.094 0.130 0.000 1.214 283 V CA -0.787 61.529 62.300 0.026 0.000 0.984 283 V CB 1.368 33.211 31.823 0.033 0.000 1.054 283 V HN 1.113 nan 8.190 nan 0.000 0.430 284 H N 3.669 122.738 119.070 -0.002 0.000 2.690 284 H HA 0.676 5.231 4.556 -0.003 0.000 0.289 284 H C -0.499 174.845 175.328 0.027 0.000 1.089 284 H CA -0.267 55.774 56.048 -0.011 0.000 1.299 284 H CB 1.594 31.304 29.762 -0.087 0.000 1.405 284 H HN 0.768 nan 8.280 nan 0.000 0.463 285 I N 2.859 123.533 120.570 0.173 0.000 2.740 285 I HA 0.252 4.421 4.170 -0.003 0.000 0.303 285 I C -1.017 175.203 176.117 0.172 0.000 1.044 285 I CA -0.783 60.610 61.300 0.155 0.000 1.064 285 I CB 2.161 40.231 38.000 0.118 0.000 1.249 285 I HN 0.559 nan 8.210 nan 0.000 0.433 286 Q N 6.541 126.460 119.800 0.199 0.000 2.312 286 Q HA 0.604 4.942 4.340 -0.003 0.000 0.263 286 Q C -1.331 174.835 176.000 0.276 0.000 0.995 286 Q CA -0.612 55.314 55.803 0.205 0.000 0.853 286 Q CB 2.547 31.369 28.738 0.139 0.000 1.300 286 Q HN 0.566 nan 8.270 nan 0.000 0.448 287 L N 3.733 125.088 121.223 0.220 0.000 2.472 287 L HA 0.219 4.557 4.340 -0.003 0.000 0.256 287 L C -1.854 175.101 176.870 0.142 0.000 1.560 287 L CA -1.228 53.717 54.840 0.175 0.000 0.805 287 L CB 1.060 43.151 42.059 0.053 0.000 1.017 287 L HN 0.456 nan 8.230 nan 0.000 0.519 288 P HA -0.275 nan 4.420 nan 0.000 0.216 288 P C 1.068 178.418 177.300 0.084 0.000 1.167 288 P CA 1.791 64.957 63.100 0.109 0.000 0.914 288 P CB 0.366 32.121 31.700 0.092 0.000 0.793 289 K N -0.560 119.888 120.400 0.080 0.000 2.026 289 K HA -0.058 4.260 4.320 -0.003 0.000 0.208 289 K C 2.546 179.164 176.600 0.030 0.000 1.048 289 K CA 1.140 57.458 56.287 0.052 0.000 0.929 289 K CB -0.622 31.910 32.500 0.053 0.000 0.713 289 K HN 0.168 nan 8.250 nan 0.000 0.439 290 L N 0.393 121.627 121.223 0.019 0.000 2.109 290 L HA -0.072 4.266 4.340 -0.003 0.000 0.207 290 L C 2.167 179.020 176.870 -0.029 0.000 1.086 290 L CA 0.640 55.471 54.840 -0.014 0.000 0.760 290 L CB -0.257 41.777 42.059 -0.042 0.000 0.910 290 L HN 0.178 nan 8.230 nan 0.000 0.437 291 A N -0.731 122.083 122.820 -0.009 0.000 2.259 291 A HA -0.090 4.228 4.320 -0.003 0.000 0.208 291 A C 1.909 179.521 177.584 0.047 0.000 1.201 291 A CA 0.309 52.334 52.037 -0.020 0.000 0.824 291 A CB -0.248 18.797 19.000 0.076 0.000 0.838 291 A HN 0.161 nan 8.150 nan 0.000 0.485 292 K N 0.750 121.172 120.400 0.037 0.000 2.442 292 K HA -0.176 4.143 4.320 -0.003 0.000 0.200 292 K C -0.379 176.244 176.600 0.038 0.000 1.045 292 K CA 1.570 57.883 56.287 0.042 0.000 0.937 292 K CB -0.222 32.295 32.500 0.028 0.000 0.757 292 K HN 0.560 nan 8.250 nan 0.000 0.474 293 D N -1.862 118.551 120.400 0.022 0.000 2.548 293 D HA 0.122 4.760 4.640 -0.003 0.000 0.214 293 D C 0.096 176.387 176.300 -0.015 0.000 1.345 293 D CA -0.503 53.507 54.000 0.018 0.000 0.945 293 D CB 0.774 41.579 40.800 0.008 0.000 1.499 293 D HN 0.030 nan 8.370 nan 0.000 0.579 294 R N 2.966 123.469 120.500 0.005 0.000 2.261 294 R HA -0.168 4.170 4.340 -0.003 0.000 0.236 294 R C 0.985 177.249 176.300 -0.061 0.000 1.141 294 R CA 1.672 57.737 56.100 -0.057 0.000 1.001 294 R CB 0.166 30.503 30.300 0.060 0.000 0.866 294 R HN 0.404 nan 8.270 nan 0.000 0.468 295 K N -0.234 120.150 120.400 -0.027 0.000 1.965 295 K HA -0.109 4.210 4.320 -0.003 0.000 0.214 295 K C 1.993 178.572 176.600 -0.036 0.000 1.042 295 K CA 1.757 58.030 56.287 -0.023 0.000 0.950 295 K CB -0.396 32.099 32.500 -0.009 0.000 0.733 295 K HN 0.154 nan 8.250 nan 0.000 0.441 296 V N 0.577 120.472 119.914 -0.031 0.000 2.546 296 V HA -0.211 3.907 4.120 -0.003 0.000 0.254 296 V C 2.088 178.154 176.094 -0.046 0.000 1.076 296 V CA 1.568 63.850 62.300 -0.031 0.000 1.087 296 V CB -0.775 31.035 31.823 -0.022 0.000 0.674 296 V HN 0.246 nan 8.190 nan 0.000 0.470 297 L N 1.274 122.449 121.223 -0.080 0.000 2.017 297 L HA -0.094 4.244 4.340 -0.003 0.000 0.208 297 L C 2.566 179.374 176.870 -0.104 0.000 1.073 297 L CA 2.254 57.020 54.840 -0.124 0.000 0.745 297 L CB -0.946 40.963 42.059 -0.250 0.000 0.894 297 L HN 0.417 nan 8.230 nan 0.000 0.432 298 E N -0.609 119.531 120.200 -0.101 0.000 2.150 298 E HA -0.198 4.151 4.350 -0.003 0.000 0.193 298 E C 1.750 178.330 176.600 -0.033 0.000 0.985 298 E CA 1.139 57.500 56.400 -0.066 0.000 0.814 298 E CB -0.182 29.485 29.700 -0.054 0.000 0.752 298 E HN 0.620 nan 8.360 nan 0.000 0.466 299 D N 0.835 121.217 120.400 -0.030 0.000 2.117 299 D HA -0.139 4.500 4.640 -0.003 0.000 0.197 299 D C 2.011 178.306 176.300 -0.008 0.000 0.987 299 D CA 0.780 54.767 54.000 -0.021 0.000 0.829 299 D CB 0.065 40.851 40.800 -0.023 0.000 0.961 299 D HN 0.129 nan 8.370 nan 0.000 0.460 300 I N 1.691 122.267 120.570 0.010 0.000 2.142 300 I HA -0.213 3.956 4.170 -0.003 0.000 0.240 300 I C 2.720 178.934 176.117 0.161 0.000 1.078 300 I CA 0.678 62.023 61.300 0.075 0.000 1.343 300 I CB -1.467 36.580 38.000 0.078 0.000 1.046 300 I HN -0.129 nan 8.210 nan 0.000 0.405 301 A N 0.424 123.302 122.820 0.096 0.000 1.903 301 A HA -0.312 4.006 4.320 -0.003 0.000 0.219 301 A C 2.639 180.291 177.584 0.114 0.000 1.191 301 A CA 2.741 54.841 52.037 0.106 0.000 0.638 301 A CB -1.145 17.861 19.000 0.010 0.000 0.823 301 A HN 0.458 nan 8.150 nan 0.000 0.451 302 S N -0.718 115.004 115.700 0.037 0.000 2.383 302 S HA -0.192 4.276 4.470 -0.003 0.000 0.229 302 S C 1.952 176.535 174.600 -0.029 0.000 1.030 302 S CA 1.681 59.880 58.200 -0.002 0.000 1.002 302 S CB -0.329 62.856 63.200 -0.025 0.000 0.829 302 S HN 0.493 nan 8.310 nan 0.000 0.467 303 K N 0.100 120.459 120.400 -0.068 0.000 2.280 303 K HA 0.000 4.319 4.320 -0.003 0.000 0.202 303 K C 0.720 177.109 176.600 -0.351 0.000 1.047 303 K CA 0.859 57.001 56.287 -0.242 0.000 0.942 303 K CB -0.398 31.877 32.500 -0.375 0.000 0.739 303 K HN 0.557 nan 8.250 nan 0.000 0.457 304 F N 0.497 120.419 119.950 -0.047 0.000 2.647 304 F HA 0.165 4.690 4.527 -0.003 0.000 0.300 304 F C -0.091 175.680 175.800 -0.050 0.000 1.106 304 F CA -0.467 57.504 58.000 -0.047 0.000 1.313 304 F CB -0.413 38.557 39.000 -0.050 0.000 1.007 304 F HN 0.068 nan 8.300 nan 0.000 0.536 305 N N 0.734 119.478 118.700 0.073 0.000 2.747 305 N HA -0.193 4.545 4.740 -0.003 0.000 0.249 305 N C -0.775 174.748 175.510 0.022 0.000 1.107 305 N CA 0.032 53.091 53.050 0.016 0.000 0.707 305 N CB -1.346 37.147 38.487 0.009 0.000 1.054 305 N HN 0.236 nan 8.380 nan 0.000 0.555 306 L N 0.257 121.510 121.223 0.050 0.000 2.334 306 L HA 0.462 4.801 4.340 -0.003 0.000 0.272 306 L C 0.352 177.227 176.870 0.008 0.000 1.020 306 L CA -0.611 54.246 54.840 0.028 0.000 0.812 306 L CB 1.761 43.839 42.059 0.033 0.000 1.264 306 L HN 0.163 nan 8.230 nan 0.000 0.439 307 Q N 1.048 120.853 119.800 0.008 0.000 2.342 307 Q HA 0.552 4.891 4.340 -0.003 0.000 0.267 307 Q C -1.704 174.306 176.000 0.016 0.000 1.038 307 Q CA -0.671 55.137 55.803 0.009 0.000 0.832 307 Q CB 2.581 31.333 28.738 0.023 0.000 1.323 307 Q HN 0.432 nan 8.270 nan 0.000 0.448 308 V N 4.426 124.345 119.914 0.009 0.000 2.370 308 V HA 0.534 4.653 4.120 -0.003 0.000 0.283 308 V C -0.206 175.927 176.094 0.065 0.000 1.023 308 V CA -0.448 61.868 62.300 0.027 0.000 0.857 308 V CB 1.363 33.165 31.823 -0.036 0.000 0.985 308 V HN 0.775 nan 8.190 nan 0.000 0.443 309 R N 2.218 122.782 120.500 0.108 0.000 2.919 309 R HA 0.718 5.057 4.340 -0.003 0.000 0.260 309 R C 0.291 176.666 176.300 0.124 0.000 1.067 309 R CA -0.669 55.485 56.100 0.090 0.000 1.003 309 R CB 1.911 32.252 30.300 0.069 0.000 1.192 309 R HN 0.814 nan 8.270 nan 0.000 0.488 310 G N -0.623 108.215 108.800 0.063 0.000 2.562 310 G HA2 0.118 4.076 3.960 -0.003 0.000 0.275 310 G HA3 0.118 4.076 3.960 -0.003 0.000 0.275 310 G C 0.636 175.502 174.900 -0.056 0.000 1.196 310 G CA -0.446 44.648 45.100 -0.010 0.000 0.908 310 G HN 0.543 nan 8.290 nan 0.000 0.524 311 T N 0.149 114.601 114.554 -0.169 0.000 2.803 311 T HA -0.140 4.208 4.350 -0.003 0.000 0.269 311 T C 1.993 176.700 174.700 0.011 0.000 1.052 311 T CA 1.073 63.009 62.100 -0.274 0.000 1.136 311 T CB -0.051 68.660 68.868 -0.262 0.000 0.864 311 T HN 0.464 nan 8.240 nan 0.000 0.467 312 R N 1.135 121.693 120.500 0.097 0.000 2.356 312 R HA 0.436 4.775 4.340 -0.003 0.000 0.234 312 R C 1.127 177.553 176.300 0.210 0.000 0.929 312 R CA 0.111 56.325 56.100 0.191 0.000 1.084 312 R CB 0.243 30.605 30.300 0.102 0.000 1.105 312 R HN 0.473 nan 8.270 nan 0.000 0.515 313 G N 1.656 110.572 108.800 0.194 0.000 2.362 313 G HA2 -0.209 3.749 3.960 -0.003 0.000 0.517 313 G HA3 -0.209 3.749 3.960 -0.003 0.000 0.517 313 G C -1.005 173.968 174.900 0.121 0.000 1.256 313 G CA -0.753 44.465 45.100 0.197 0.000 1.027 313 G HN 0.332 nan 8.290 nan 0.000 0.491 314 E N -0.749 119.507 120.200 0.093 0.000 2.408 314 E HA 0.427 4.775 4.350 -0.003 0.000 0.259 314 E C 0.430 177.031 176.600 0.002 0.000 1.110 314 E CA 0.364 56.730 56.400 -0.056 0.000 0.929 314 E CB 0.136 29.744 29.700 -0.154 0.000 0.971 314 E HN 1.112 nan 8.360 nan 0.000 0.438 315 H N -1.275 117.810 119.070 0.025 0.000 2.820 315 H HA -0.189 4.366 4.556 -0.003 0.000 0.295 315 H C -0.457 174.920 175.328 0.081 0.000 1.187 315 H CA 1.177 57.259 56.048 0.058 0.000 1.144 315 H CB -2.027 27.784 29.762 0.081 0.000 1.354 315 H HN 0.796 nan 8.280 nan 0.000 0.395 316 T N -3.340 111.286 114.554 0.119 0.000 2.858 316 T HA 0.631 4.979 4.350 -0.003 0.000 0.285 316 T C -0.033 174.696 174.700 0.048 0.000 1.052 316 T CA -1.298 60.855 62.100 0.088 0.000 1.009 316 T CB 3.145 72.058 68.868 0.077 0.000 1.241 316 T HN 0.123 nan 8.240 nan 0.000 0.542 317 E N 1.068 121.277 120.200 0.015 0.000 2.232 317 E HA 0.463 4.811 4.350 -0.003 0.000 0.264 317 E C -0.175 176.360 176.600 -0.108 0.000 0.973 317 E CA -0.622 55.765 56.400 -0.022 0.000 0.849 317 E CB 1.810 31.499 29.700 -0.018 0.000 1.198 317 E HN 0.828 nan 8.360 nan 0.000 0.407 318 S N 0.461 116.026 115.700 -0.226 0.000 2.528 318 S HA 0.207 4.675 4.470 -0.003 0.000 0.277 318 S C -0.069 174.351 174.600 -0.299 0.000 1.297 318 S CA -0.490 57.434 58.200 -0.460 0.000 1.052 318 S CB 0.483 62.982 63.200 -1.168 0.000 0.917 318 S HN 0.352 nan 8.310 nan 0.000 0.492 319 E N 1.912 121.961 120.200 -0.253 0.000 2.070 319 E HA 0.506 4.855 4.350 -0.003 0.000 0.261 319 E C 0.476 176.985 176.600 -0.151 0.000 0.926 319 E CA -0.236 56.070 56.400 -0.157 0.000 0.760 319 E CB 0.676 30.316 29.700 -0.100 0.000 1.133 319 E HN 1.132 nan 8.360 nan 0.000 0.420 320 G N 2.680 111.402 108.800 -0.131 0.000 2.303 320 G HA2 -0.193 3.765 3.960 -0.003 0.000 0.260 320 G HA3 -0.193 3.765 3.960 -0.003 0.000 0.260 320 G C 0.771 175.610 174.900 -0.101 0.000 1.106 320 G CA 0.107 45.152 45.100 -0.093 0.000 0.900 320 G HN 1.038 nan 8.290 nan 0.000 0.495 321 G N -2.496 106.217 108.800 -0.145 0.000 2.258 321 G HA2 -0.013 3.945 3.960 -0.003 0.000 0.274 321 G HA3 -0.013 3.945 3.960 -0.003 0.000 0.274 321 G C 0.394 175.239 174.900 -0.092 0.000 1.021 321 G CA 0.731 45.779 45.100 -0.087 0.000 0.798 321 G HN 1.753 nan 8.290 nan 0.000 0.507 322 V N 0.749 120.515 119.914 -0.248 0.000 2.311 322 V HA 0.548 4.667 4.120 -0.003 0.000 0.275 322 V C -0.082 175.821 176.094 -0.319 0.000 1.022 322 V CA -0.951 61.238 62.300 -0.185 0.000 0.830 322 V CB 0.402 32.111 31.823 -0.190 0.000 1.012 322 V HN 0.270 nan 8.190 nan 0.000 0.452 323 Y N 1.617 121.868 120.300 -0.082 0.000 2.496 323 Y HA 0.451 5.000 4.550 -0.003 0.000 0.331 323 Y C 0.571 176.453 175.900 -0.030 0.000 1.140 323 Y CA -0.962 57.097 58.100 -0.068 0.000 1.166 323 Y CB 1.228 39.676 38.460 -0.021 0.000 1.249 323 Y HN 0.487 nan 8.280 nan 0.000 0.479 324 D N 2.720 123.235 120.400 0.192 0.000 2.456 324 D HA 0.177 4.815 4.640 -0.003 0.000 0.219 324 D C -1.034 175.362 176.300 0.161 0.000 1.126 324 D CA -0.083 54.058 54.000 0.234 0.000 0.890 324 D CB 0.136 41.069 40.800 0.220 0.000 1.025 324 D HN 0.272 nan 8.370 nan 0.000 0.511 325 I N 3.095 123.741 120.570 0.127 0.000 2.315 325 I HA 0.214 4.382 4.170 -0.003 0.000 0.291 325 I C 0.734 176.878 176.117 0.044 0.000 1.006 325 I CA -0.470 60.865 61.300 0.059 0.000 1.265 325 I CB 0.663 38.672 38.000 0.015 0.000 1.387 325 I HN 0.316 nan 8.210 nan 0.000 0.475 326 S N 5.663 121.384 115.700 0.036 0.000 2.651 326 S HA 0.515 4.983 4.470 -0.003 0.000 0.279 326 S C -0.704 173.911 174.600 0.025 0.000 1.148 326 S CA -1.053 57.166 58.200 0.032 0.000 0.837 326 S CB 2.185 65.416 63.200 0.051 0.000 1.138 326 S HN 0.621 nan 8.310 nan 0.000 0.478 327 N N 0.924 119.640 118.700 0.026 0.000 2.470 327 N HA 0.119 4.857 4.740 -0.003 0.000 0.268 327 N C 0.353 175.884 175.510 0.036 0.000 1.136 327 N CA -0.451 52.614 53.050 0.025 0.000 0.961 327 N CB 1.497 40.000 38.487 0.026 0.000 1.067 327 N HN 0.836 nan 8.380 nan 0.000 0.468 328 K N 3.163 123.563 120.400 0.001 0.000 1.975 328 K HA -0.041 4.277 4.320 -0.003 0.000 0.210 328 K C 0.236 176.809 176.600 -0.044 0.000 1.041 328 K CA 0.499 56.761 56.287 -0.042 0.000 0.942 328 K CB 0.079 32.478 32.500 -0.169 0.000 0.729 328 K HN 0.538 nan 8.250 nan 0.000 0.439 329 R N 0.697 121.148 120.500 -0.081 0.000 2.638 329 R HA -0.032 4.306 4.340 -0.003 0.000 0.268 329 R C 0.994 177.418 176.300 0.205 0.000 1.006 329 R CA 0.636 56.772 56.100 0.059 0.000 1.088 329 R CB 0.373 30.704 30.300 0.051 0.000 0.950 329 R HN 0.375 nan 8.270 nan 0.000 0.419 330 R N 0.954 121.679 120.500 0.375 0.000 2.650 330 R HA 0.116 4.454 4.340 -0.003 0.000 0.212 330 R C -0.238 176.078 176.300 0.026 0.000 0.904 330 R CA -0.335 55.888 56.100 0.205 0.000 1.021 330 R CB 0.247 30.696 30.300 0.248 0.000 1.519 330 R HN 0.312 nan 8.270 nan 0.000 0.639 331 L N 0.302 121.332 121.223 -0.321 0.000 2.309 331 L HA 0.593 4.932 4.340 -0.003 0.000 0.282 331 L C 0.513 177.316 176.870 -0.113 0.000 1.036 331 L CA 0.755 55.320 54.840 -0.458 0.000 0.806 331 L CB 1.777 43.120 42.059 -1.194 0.000 1.220 331 L HN 0.404 nan 8.230 nan 0.000 0.429 332 G N 4.038 112.990 108.800 0.254 0.000 2.163 332 G HA2 -0.103 3.855 3.960 -0.003 0.000 0.213 332 G HA3 -0.103 3.855 3.960 -0.003 0.000 0.213 332 G C -0.492 174.463 174.900 0.092 0.000 0.991 332 G CA 0.112 45.361 45.100 0.248 0.000 0.653 332 G HN 1.206 nan 8.290 nan 0.000 0.518 333 L N -2.651 118.609 121.223 0.062 0.000 2.582 333 L HA 0.886 5.225 4.340 -0.003 0.000 0.257 333 L C 0.202 177.106 176.870 0.057 0.000 0.974 333 L CA -0.657 54.205 54.840 0.037 0.000 0.851 333 L CB 1.110 43.209 42.059 0.068 0.000 1.424 333 L HN 0.375 nan 8.230 nan 0.000 0.412 334 T N -2.671 111.914 114.554 0.051 0.000 2.813 334 T HA 0.224 4.572 4.350 -0.003 0.000 0.297 334 T C 0.839 175.637 174.700 0.163 0.000 1.036 334 T CA 0.032 62.188 62.100 0.094 0.000 1.044 334 T CB 1.270 70.204 68.868 0.110 0.000 0.993 334 T HN 0.782 nan 8.240 nan 0.000 0.535 335 E N -0.014 120.289 120.200 0.172 0.000 2.114 335 E HA -0.152 4.197 4.350 -0.003 0.000 0.199 335 E C 1.528 178.344 176.600 0.360 0.000 1.008 335 E CA 1.658 58.223 56.400 0.275 0.000 0.810 335 E CB -0.730 29.113 29.700 0.238 0.000 0.739 335 E HN 0.780 nan 8.360 nan 0.000 0.456 336 Y N 1.395 121.838 120.300 0.239 0.000 2.145 336 Y HA -0.248 4.301 4.550 -0.003 0.000 0.286 336 Y C 1.993 177.930 175.900 0.063 0.000 1.145 336 Y CA 1.956 60.150 58.100 0.156 0.000 1.148 336 Y CB -0.225 38.323 38.460 0.147 0.000 0.981 336 Y HN 0.084 nan 8.280 nan 0.000 0.507 337 Q N -0.469 119.342 119.800 0.018 0.000 2.224 337 Q HA -0.127 4.211 4.340 -0.003 0.000 0.203 337 Q C 2.420 178.376 176.000 -0.072 0.000 0.970 337 Q CA 1.004 56.761 55.803 -0.076 0.000 0.865 337 Q CB -0.251 28.508 28.738 0.035 0.000 0.922 337 Q HN 0.599 nan 8.270 nan 0.000 0.445 338 A N 0.510 123.332 122.820 0.005 0.000 1.832 338 A HA -0.129 4.190 4.320 -0.003 0.000 0.214 338 A C 2.202 179.767 177.584 -0.032 0.000 1.200 338 A CA 1.312 53.367 52.037 0.030 0.000 0.610 338 A CB -1.069 17.999 19.000 0.113 0.000 0.842 338 A HN 0.266 nan 8.150 nan 0.000 0.444 339 V N 0.101 119.975 119.914 -0.067 0.000 2.568 339 V HA -0.211 3.907 4.120 -0.003 0.000 0.253 339 V C 2.514 178.468 176.094 -0.233 0.000 1.072 339 V CA 2.195 64.395 62.300 -0.166 0.000 1.084 339 V CB -0.838 30.743 31.823 -0.403 0.000 0.676 339 V HN 0.476 nan 8.190 nan 0.000 0.469 340 R N 0.123 120.435 120.500 -0.313 0.000 2.075 340 R HA -0.066 4.273 4.340 -0.003 0.000 0.232 340 R C 2.198 178.395 176.300 -0.171 0.000 1.126 340 R CA 1.682 57.586 56.100 -0.327 0.000 0.963 340 R CB -0.642 29.359 30.300 -0.499 0.000 0.858 340 R HN 0.669 nan 8.270 nan 0.000 0.435 341 E N 0.123 120.257 120.200 -0.110 0.000 2.110 341 E HA -0.161 4.187 4.350 -0.003 0.000 0.193 341 E C 1.887 178.460 176.600 -0.045 0.000 0.988 341 E CA 0.703 57.078 56.400 -0.042 0.000 0.804 341 E CB -0.109 29.586 29.700 -0.008 0.000 0.745 341 E HN 0.133 nan 8.360 nan 0.000 0.458 342 M N 1.064 120.627 119.600 -0.062 0.000 2.156 342 M HA -0.180 4.298 4.480 -0.003 0.000 0.264 342 M C 2.221 178.462 176.300 -0.097 0.000 1.067 342 M CA 1.630 56.892 55.300 -0.064 0.000 1.131 342 M CB -0.345 32.229 32.600 -0.043 0.000 1.368 342 M HN 0.022 nan 8.290 nan 0.000 0.416 343 Q N 0.254 119.986 119.800 -0.112 0.000 2.020 343 Q HA -0.208 4.130 4.340 -0.003 0.000 0.202 343 Q C 1.436 177.360 176.000 -0.127 0.000 0.982 343 Q CA 2.304 58.037 55.803 -0.116 0.000 0.838 343 Q CB -0.048 28.613 28.738 -0.128 0.000 0.899 343 Q HN 0.471 nan 8.270 nan 0.000 0.423 344 D N -0.321 120.011 120.400 -0.114 0.000 2.104 344 D HA -0.156 4.482 4.640 -0.003 0.000 0.194 344 D C 1.791 177.956 176.300 -0.225 0.000 0.994 344 D CA 1.510 55.447 54.000 -0.105 0.000 0.830 344 D CB -0.734 40.050 40.800 -0.027 0.000 0.959 344 D HN 0.523 nan 8.370 nan 0.000 0.452 345 G N 1.226 109.871 108.800 -0.259 0.000 2.440 345 G HA2 -0.208 3.750 3.960 -0.003 0.000 0.218 345 G HA3 -0.208 3.750 3.960 -0.003 0.000 0.218 345 G C 1.579 176.119 174.900 -0.599 0.000 1.154 345 G CA 0.291 45.020 45.100 -0.618 0.000 0.767 345 G HN 0.174 nan 8.290 nan 0.000 0.552 346 I N 0.737 121.114 120.570 -0.322 0.000 2.546 346 I HA 0.013 4.182 4.170 -0.003 0.000 0.255 346 I C 2.720 178.685 176.117 -0.253 0.000 1.163 346 I CA 0.591 61.740 61.300 -0.252 0.000 1.457 346 I CB -0.855 37.057 38.000 -0.146 0.000 1.092 346 I HN 0.184 nan 8.210 nan 0.000 0.434 347 L N -0.025 121.058 121.223 -0.234 0.000 2.072 347 L HA -0.147 4.191 4.340 -0.003 0.000 0.205 347 L C 2.594 179.332 176.870 -0.221 0.000 1.079 347 L CA 1.073 55.801 54.840 -0.187 0.000 0.752 347 L CB -0.473 41.509 42.059 -0.129 0.000 0.906 347 L HN 0.151 nan 8.230 nan 0.000 0.436 348 E N 0.044 120.065 120.200 -0.299 0.000 2.047 348 E HA -0.190 4.158 4.350 -0.003 0.000 0.191 348 E C 2.255 178.690 176.600 -0.275 0.000 0.987 348 E CA 1.289 57.531 56.400 -0.263 0.000 0.799 348 E CB -0.243 29.276 29.700 -0.301 0.000 0.752 348 E HN 0.472 nan 8.360 nan 0.000 0.449 349 M N 0.174 119.534 119.600 -0.400 0.000 2.149 349 M HA -0.178 4.300 4.480 -0.003 0.000 0.261 349 M C 2.149 178.284 176.300 -0.275 0.000 1.064 349 M CA 1.049 56.174 55.300 -0.291 0.000 1.102 349 M CB -0.237 32.183 32.600 -0.299 0.000 1.369 349 M HN 0.075 nan 8.290 nan 0.000 0.408 350 I N 0.579 120.956 120.570 -0.322 0.000 2.142 350 I HA -0.275 3.893 4.170 -0.003 0.000 0.240 350 I C 2.207 178.117 176.117 -0.344 0.000 1.078 350 I CA 1.778 62.808 61.300 -0.450 0.000 1.343 350 I CB -1.139 36.627 38.000 -0.391 0.000 1.046 350 I HN 0.312 nan 8.210 nan 0.000 0.405 351 K N 0.265 120.536 120.400 -0.215 0.000 2.044 351 K HA -0.184 4.134 4.320 -0.003 0.000 0.210 351 K C 2.171 178.710 176.600 -0.102 0.000 1.049 351 K CA 1.576 57.786 56.287 -0.128 0.000 0.927 351 K CB -0.210 32.240 32.500 -0.082 0.000 0.713 351 K HN 0.245 nan 8.250 nan 0.000 0.443 352 M N 0.279 119.819 119.600 -0.100 0.000 2.108 352 M HA -0.203 4.275 4.480 -0.003 0.000 0.261 352 M C 2.227 178.486 176.300 -0.068 0.000 1.066 352 M CA 1.479 56.743 55.300 -0.059 0.000 1.107 352 M CB -0.200 32.378 32.600 -0.036 0.000 1.356 352 M HN 0.081 nan 8.290 nan 0.000 0.406 353 E N 1.037 121.162 120.200 -0.125 0.000 2.110 353 E HA -0.169 4.179 4.350 -0.003 0.000 0.193 353 E C 1.630 178.208 176.600 -0.037 0.000 0.988 353 E CA 1.614 57.954 56.400 -0.101 0.000 0.804 353 E CB -0.019 29.551 29.700 -0.216 0.000 0.745 353 E HN 0.380 nan 8.360 nan 0.000 0.458 354 K N -0.509 119.855 120.400 -0.060 0.000 2.217 354 K HA 0.049 4.368 4.320 -0.003 0.000 0.202 354 K C 1.777 178.387 176.600 0.016 0.000 1.051 354 K CA 0.917 57.214 56.287 0.017 0.000 0.952 354 K CB 0.068 32.575 32.500 0.012 0.000 0.736 354 K HN 0.149 nan 8.250 nan 0.000 0.453 355 A N 1.092 123.910 122.820 -0.004 0.000 2.251 355 A HA 0.293 4.611 4.320 -0.003 0.000 0.209 355 A C 0.794 178.382 177.584 0.007 0.000 1.187 355 A CA -0.029 52.010 52.037 0.003 0.000 0.823 355 A CB 0.035 19.034 19.000 -0.003 0.000 0.846 355 A HN 0.225 nan 8.150 nan 0.000 0.486 356 A N 0.137 122.963 122.820 0.009 0.000 2.327 356 A HA 0.681 4.999 4.320 -0.003 0.000 0.283 356 A C 0.848 178.444 177.584 0.021 0.000 1.127 356 A CA 0.088 52.133 52.037 0.013 0.000 0.810 356 A CB 0.053 19.059 19.000 0.011 0.000 1.066 356 A HN 1.080 nan 8.150 nan 0.000 0.492 357 A N 0.000 122.830 122.820 0.017 0.000 2.254 357 A HA 0.000 4.318 4.320 -0.003 0.000 0.244 357 A CA 0.000 52.048 52.037 0.018 0.000 0.836 357 A CB 0.000 19.008 19.000 0.014 0.000 0.831 357 A HN 0.000 nan 8.150 nan 0.000 0.486