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 3a1j_1_C DATA FIRST_RESID 13 DATA SEQUENCE DQYSLVASLD NVRNLSTILK AIHFREHATC FATKNGIKVT VENAKCVQAN DATA SEQUENCE AFIQAGIFQE FKVQEESVTF RINLTVLLDC LSIFGSSPXP GTLTALRXCY DATA SEQUENCE QGYGYPLXLF LEEGGVVTVC KINTQEPEET LDFDFCSTNV INKIILQSEG DATA SEQUENCE LREAFSELDX TSEVLQITXS PDKPYFRLST FGNAGSSHLD YPKDSDLXEA DATA SEQUENCE FHCNQTQVNR YKISLLKPST KALVLSCKVS IRTDNRGFLS LQYXIRNEDG DATA SEQUENCE QICFVEYYCC PDE 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 13 D HA 0.000 nan 4.640 nan 0.000 0.175 13 D C 0.000 175.987 176.300 -0.521 0.000 2.045 13 D CA 0.000 53.661 54.000 -0.565 0.000 0.868 13 D CB 0.000 40.464 40.800 -0.561 0.000 0.688 14 Q N 2.190 121.727 119.800 -0.437 0.000 2.844 14 Q HA 0.149 4.489 4.340 0.001 0.000 0.235 14 Q C -1.261 174.646 176.000 -0.156 0.000 1.336 14 Q CA -0.208 55.450 55.803 -0.241 0.000 1.026 14 Q CB -0.160 28.483 28.738 -0.159 0.000 1.513 14 Q HN 0.440 nan 8.270 nan 0.000 0.577 15 Y N 0.148 120.364 120.300 -0.140 0.000 2.342 15 Y HA 0.204 4.754 4.550 0.001 0.000 0.338 15 Y C 1.566 177.394 175.900 -0.120 0.000 0.965 15 Y CA -1.274 56.733 58.100 -0.156 0.000 1.159 15 Y CB 1.580 39.966 38.460 -0.124 0.000 1.157 15 Y HN 0.299 nan 8.280 nan 0.000 0.486 16 S N 2.402 118.134 115.700 0.053 0.000 2.382 16 S HA -0.104 4.366 4.470 0.001 0.000 0.228 16 S C 0.278 174.905 174.600 0.044 0.000 1.027 16 S CA 0.849 59.082 58.200 0.055 0.000 0.991 16 S CB -0.051 63.217 63.200 0.113 0.000 0.823 16 S HN 0.468 nan 8.310 nan 0.000 0.469 17 L N 0.895 122.152 121.223 0.057 0.000 2.431 17 L HA 0.685 5.025 4.340 0.001 0.000 0.266 17 L C -1.563 175.245 176.870 -0.103 0.000 0.978 17 L CA -0.549 54.256 54.840 -0.058 0.000 0.822 17 L CB 2.137 44.209 42.059 0.022 0.000 1.310 17 L HN -0.111 nan 8.230 nan 0.000 0.409 18 V N 3.932 123.719 119.914 -0.212 0.000 2.668 18 V HA 0.982 5.102 4.120 0.001 0.000 0.304 18 V C -0.488 175.452 176.094 -0.257 0.000 1.071 18 V CA 0.005 62.216 62.300 -0.148 0.000 0.894 18 V CB 1.439 33.242 31.823 -0.033 0.000 1.008 18 V HN 1.104 nan 8.190 nan 0.000 0.425 19 A N 3.306 126.024 122.820 -0.171 0.000 2.572 19 A HA 0.981 5.301 4.320 0.001 0.000 0.295 19 A C -0.736 176.859 177.584 0.018 0.000 1.072 19 A CA -0.537 51.374 52.037 -0.209 0.000 0.691 19 A CB 2.295 20.980 19.000 -0.524 0.000 1.291 19 A HN 0.711 nan 8.150 nan 0.000 0.404 20 S N -0.191 115.608 115.700 0.165 0.000 2.564 20 S HA 0.812 5.282 4.470 0.001 0.000 0.274 20 S C -1.334 173.468 174.600 0.337 0.000 1.124 20 S CA -0.432 57.904 58.200 0.228 0.000 0.869 20 S CB 1.421 64.711 63.200 0.151 0.000 1.105 20 S HN 0.651 nan 8.310 nan 0.000 0.472 21 L N 1.682 123.046 121.223 0.235 0.000 2.493 21 L HA 0.433 4.773 4.340 0.001 0.000 0.265 21 L C -0.468 176.463 176.870 0.101 0.000 0.954 21 L CA -0.659 54.281 54.840 0.166 0.000 0.844 21 L CB 2.223 44.368 42.059 0.143 0.000 1.302 21 L HN 0.571 nan 8.230 nan 0.000 0.405 22 D N 0.823 121.262 120.400 0.064 0.000 2.347 22 D HA -0.011 4.629 4.640 0.001 0.000 0.215 22 D C 0.168 176.487 176.300 0.032 0.000 0.976 22 D CA 0.995 55.021 54.000 0.044 0.000 0.884 22 D CB 0.233 41.049 40.800 0.028 0.000 0.915 22 D HN 0.263 nan 8.370 nan 0.000 0.526 23 N N 0.199 118.915 118.700 0.026 0.000 2.581 23 N HA 0.010 4.750 4.740 0.001 0.000 0.279 23 N C 0.994 176.514 175.510 0.017 0.000 1.124 23 N CA -0.245 52.814 53.050 0.014 0.000 0.833 23 N CB 1.501 39.982 38.487 -0.011 0.000 1.338 23 N HN -0.265 nan 8.380 nan 0.000 0.533 24 V N 2.569 122.510 119.914 0.045 0.000 2.453 24 V HA -0.224 3.896 4.120 0.001 0.000 0.252 24 V C 2.057 178.158 176.094 0.012 0.000 1.068 24 V CA 1.375 63.704 62.300 0.047 0.000 1.070 24 V CB -0.569 31.295 31.823 0.069 0.000 0.664 24 V HN 0.535 nan 8.190 nan 0.000 0.461 25 R N 0.900 121.402 120.500 0.003 0.000 2.249 25 R HA -0.100 4.241 4.340 0.001 0.000 0.230 25 R C 1.679 177.952 176.300 -0.047 0.000 1.121 25 R CA 1.308 57.399 56.100 -0.016 0.000 0.997 25 R CB -0.561 29.732 30.300 -0.012 0.000 0.867 25 R HN 0.584 nan 8.270 nan 0.000 0.465 26 N N 0.359 119.017 118.700 -0.071 0.000 2.521 26 N HA -0.063 4.677 4.740 0.001 0.000 0.188 26 N C 1.158 176.571 175.510 -0.161 0.000 1.146 26 N CA 0.609 53.581 53.050 -0.130 0.000 0.893 26 N CB 0.395 38.778 38.487 -0.174 0.000 0.975 26 N HN 0.200 nan 8.380 nan 0.000 0.451 27 L N -0.684 120.484 121.223 -0.092 0.000 2.691 27 L HA 0.153 4.493 4.340 0.001 0.000 0.185 27 L C 2.029 178.882 176.870 -0.028 0.000 1.081 27 L CA 0.648 55.453 54.840 -0.059 0.000 0.865 27 L CB -0.842 41.229 42.059 0.019 0.000 1.370 27 L HN 0.019 nan 8.230 nan 0.000 0.488 28 S N -1.311 114.379 115.700 -0.016 0.000 2.387 28 S HA -0.214 4.256 4.470 0.001 0.000 0.230 28 S C 1.763 176.350 174.600 -0.021 0.000 1.035 28 S CA 1.990 60.178 58.200 -0.019 0.000 1.014 28 S CB -1.318 61.875 63.200 -0.011 0.000 0.836 28 S HN 0.528 nan 8.310 nan 0.000 0.466 29 T N 2.339 116.878 114.554 -0.024 0.000 2.708 29 T HA 0.043 4.393 4.350 0.001 0.000 0.266 29 T C 1.704 176.394 174.700 -0.017 0.000 1.037 29 T CA 1.541 63.628 62.100 -0.022 0.000 1.146 29 T CB -0.496 68.353 68.868 -0.033 0.000 0.865 29 T HN 0.305 nan 8.240 nan 0.000 0.435 30 I N 0.980 121.534 120.570 -0.027 0.000 2.179 30 I HA -0.098 4.073 4.170 0.001 0.000 0.242 30 I C 2.228 178.353 176.117 0.014 0.000 1.088 30 I CA 1.160 62.454 61.300 -0.011 0.000 1.357 30 I CB -0.498 37.486 38.000 -0.027 0.000 1.051 30 I HN 0.212 nan 8.210 nan 0.000 0.409 31 L N -0.306 120.916 121.223 -0.000 0.000 2.187 31 L HA -0.262 4.078 4.340 0.001 0.000 0.213 31 L C 2.298 179.175 176.870 0.012 0.000 1.100 31 L CA 1.371 56.208 54.840 -0.004 0.000 0.765 31 L CB -0.606 41.432 42.059 -0.036 0.000 0.904 31 L HN 0.234 nan 8.230 nan 0.000 0.437 32 K N -0.152 120.260 120.400 0.021 0.000 2.288 32 K HA -0.038 4.282 4.320 0.001 0.000 0.201 32 K C 2.082 178.753 176.600 0.118 0.000 1.048 32 K CA 0.889 57.219 56.287 0.072 0.000 0.956 32 K CB -0.084 32.445 32.500 0.049 0.000 0.746 32 K HN 0.252 nan 8.250 nan 0.000 0.461 33 A N 1.227 124.100 122.820 0.088 0.000 2.121 33 A HA -0.062 4.259 4.320 0.001 0.000 0.218 33 A C 1.673 179.398 177.584 0.235 0.000 1.154 33 A CA 0.992 53.090 52.037 0.102 0.000 0.679 33 A CB -0.569 18.464 19.000 0.055 0.000 0.795 33 A HN 0.470 nan 8.150 nan 0.000 0.458 34 I N -5.230 115.479 120.570 0.232 0.000 3.817 34 I HA 0.319 4.489 4.170 0.001 0.000 0.325 34 I C 0.381 176.600 176.117 0.171 0.000 1.550 34 I CA -0.570 60.902 61.300 0.286 0.000 1.100 34 I CB -0.017 38.041 38.000 0.097 0.000 1.216 34 I HN 0.099 nan 8.210 nan 0.000 0.481 35 H N 2.590 121.724 119.070 0.107 0.000 2.855 35 H HA 0.275 4.832 4.556 0.001 0.000 0.238 35 H C -0.063 175.328 175.328 0.104 0.000 1.847 35 H CA -1.406 54.650 56.048 0.013 0.000 1.368 35 H CB -0.327 29.448 29.762 0.021 0.000 1.758 35 H HN 0.573 nan 8.280 nan 0.000 0.546 36 F N -0.033 119.936 119.950 0.032 0.000 2.729 36 F HA 0.548 5.076 4.527 0.001 0.000 0.315 36 F C -0.306 175.480 175.800 -0.024 0.000 1.102 36 F CA -0.813 57.157 58.000 -0.050 0.000 1.204 36 F CB 0.267 39.291 39.000 0.040 0.000 1.052 36 F HN -0.048 nan 8.300 nan 0.000 0.551 37 R N 1.227 121.581 120.500 -0.244 0.000 2.795 37 R HA 0.225 4.566 4.340 0.001 0.000 0.275 37 R C 0.533 176.808 176.300 -0.040 0.000 0.981 37 R CA -0.450 55.578 56.100 -0.120 0.000 0.917 37 R CB 1.688 31.871 30.300 -0.195 0.000 1.202 37 R HN 0.282 nan 8.270 nan 0.000 0.469 38 E N 0.704 120.888 120.200 -0.028 0.000 2.208 38 E HA -0.069 4.282 4.350 0.001 0.000 0.193 38 E C -0.292 176.120 176.600 -0.313 0.000 0.988 38 E CA 1.160 57.490 56.400 -0.116 0.000 0.828 38 E CB 0.362 29.970 29.700 -0.153 0.000 0.763 38 E HN 0.390 nan 8.360 nan 0.000 0.478 39 H N -0.898 118.177 119.070 0.008 0.000 2.621 39 H HA 0.708 5.264 4.556 0.001 0.000 0.360 39 H C -0.964 174.342 175.328 -0.036 0.000 1.163 39 H CA -0.320 55.726 56.048 -0.005 0.000 1.194 39 H CB 1.925 31.690 29.762 0.005 0.000 1.649 39 H HN 0.156 nan 8.280 nan 0.000 0.532 40 A N 1.210 124.085 122.820 0.091 0.000 2.587 40 A HA 0.516 4.836 4.320 0.001 0.000 0.293 40 A C -0.745 176.838 177.584 -0.002 0.000 1.087 40 A CA -0.689 51.353 52.037 0.009 0.000 0.692 40 A CB 1.571 20.548 19.000 -0.039 0.000 1.291 40 A HN 0.552 nan 8.150 nan 0.000 0.407 41 T N 1.128 115.662 114.554 -0.034 0.000 2.767 41 T HA 0.466 4.816 4.350 0.001 0.000 0.284 41 T C -0.479 174.139 174.700 -0.137 0.000 0.973 41 T CA -0.026 62.029 62.100 -0.074 0.000 0.996 41 T CB 0.224 69.070 68.868 -0.038 0.000 0.927 41 T HN 0.670 nan 8.240 nan 0.000 0.456 42 C N 4.014 123.101 119.300 -0.354 0.000 2.319 42 C HA 0.639 5.099 4.460 0.001 0.000 0.335 42 C C -0.214 174.609 174.990 -0.278 0.000 1.274 42 C CA -0.950 57.798 59.018 -0.449 0.000 1.806 42 C CB -0.919 26.204 27.740 -1.028 0.000 2.329 42 C HN 0.871 nan 8.230 nan 0.000 0.524 43 F N 3.027 122.864 119.950 -0.189 0.000 2.499 43 F HA 0.661 5.189 4.527 0.001 0.000 0.333 43 F C 0.012 175.846 175.800 0.057 0.000 1.138 43 F CA -0.532 57.435 58.000 -0.055 0.000 0.945 43 F CB 0.671 39.681 39.000 0.018 0.000 1.181 43 F HN 0.703 nan 8.300 nan 0.000 0.435 44 A N 4.230 126.856 122.820 -0.322 0.000 2.337 44 A HA 0.866 5.186 4.320 0.001 0.000 0.329 44 A C -0.573 176.832 177.584 -0.298 0.000 1.146 44 A CA -0.385 51.565 52.037 -0.145 0.000 0.800 44 A CB 1.570 20.566 19.000 -0.007 0.000 1.220 44 A HN 0.725 nan 8.150 nan 0.000 0.472 45 T N -0.075 114.468 114.554 -0.018 0.000 2.787 45 T HA 0.298 4.648 4.350 0.001 0.000 0.297 45 T C 0.843 175.690 174.700 0.244 0.000 1.221 45 T CA -0.557 61.545 62.100 0.004 0.000 1.006 45 T CB 1.475 70.322 68.868 -0.036 0.000 1.328 45 T HN 0.625 nan 8.240 nan 0.000 0.509 46 K N 0.629 121.142 120.400 0.189 0.000 2.218 46 K HA -0.128 4.192 4.320 0.001 0.000 0.205 46 K C 1.294 178.081 176.600 0.311 0.000 1.046 46 K CA 1.887 58.325 56.287 0.251 0.000 0.933 46 K CB -0.089 32.500 32.500 0.148 0.000 0.728 46 K HN 0.338 nan 8.250 nan 0.000 0.454 47 N N -0.720 118.135 118.700 0.258 0.000 2.412 47 N HA 0.096 4.837 4.740 0.001 0.000 0.184 47 N C 0.267 175.870 175.510 0.155 0.000 1.101 47 N CA 0.550 53.740 53.050 0.234 0.000 0.881 47 N CB 1.201 39.857 38.487 0.283 0.000 0.969 47 N HN 0.275 nan 8.380 nan 0.000 0.459 48 G N -0.312 108.518 108.800 0.051 0.000 2.325 48 G HA2 0.103 4.063 3.960 0.001 0.000 0.285 48 G HA3 0.103 4.063 3.960 0.001 0.000 0.285 48 G C -1.744 173.133 174.900 -0.039 0.000 1.303 48 G CA -0.993 43.853 45.100 -0.422 0.000 0.970 48 G HN 0.006 nan 8.290 nan 0.000 0.490 49 I N 0.329 120.739 120.570 -0.266 0.000 2.530 49 I HA 0.636 4.807 4.170 0.001 0.000 0.297 49 I C -0.009 176.141 176.117 0.055 0.000 1.011 49 I CA -0.846 60.472 61.300 0.030 0.000 1.107 49 I CB 2.249 40.321 38.000 0.119 0.000 1.285 49 I HN 0.536 nan 8.210 nan 0.000 0.436 50 K N 5.285 125.882 120.400 0.328 0.000 2.463 50 K HA 0.651 4.972 4.320 0.001 0.000 0.255 50 K C -1.795 174.931 176.600 0.210 0.000 0.942 50 K CA -0.497 56.047 56.287 0.429 0.000 0.814 50 K CB 2.057 34.906 32.500 0.582 0.000 1.122 50 K HN 0.466 nan 8.250 nan 0.000 0.425 51 V N 3.127 123.123 119.914 0.137 0.000 2.459 51 V HA 0.436 4.556 4.120 0.001 0.000 0.295 51 V C -0.452 175.669 176.094 0.044 0.000 1.029 51 V CA -0.574 61.754 62.300 0.047 0.000 0.874 51 V CB 1.773 33.606 31.823 0.017 0.000 0.985 51 V HN 0.844 nan 8.190 nan 0.000 0.438 52 T N 4.034 118.593 114.554 0.009 0.000 2.848 52 T HA 0.632 4.983 4.350 0.001 0.000 0.285 52 T C -0.599 174.077 174.700 -0.040 0.000 0.995 52 T CA -0.492 61.609 62.100 0.002 0.000 0.970 52 T CB 1.732 70.612 68.868 0.020 0.000 0.976 52 T HN 0.769 nan 8.240 nan 0.000 0.441 53 V N 0.819 120.681 119.914 -0.087 0.000 2.656 53 V HA 0.808 4.928 4.120 0.001 0.000 0.307 53 V C -0.856 175.191 176.094 -0.078 0.000 1.051 53 V CA -0.854 61.348 62.300 -0.165 0.000 0.893 53 V CB 1.955 33.515 31.823 -0.439 0.000 0.999 53 V HN 0.890 nan 8.190 nan 0.000 0.426 54 E N 3.062 123.263 120.200 0.001 0.000 2.277 54 E HA 0.447 4.798 4.350 0.001 0.000 0.266 54 E C -1.262 175.443 176.600 0.176 0.000 0.901 54 E CA -0.873 55.607 56.400 0.134 0.000 0.782 54 E CB 2.261 32.038 29.700 0.128 0.000 1.228 54 E HN 0.734 nan 8.360 nan 0.000 0.424 55 N N 1.177 120.039 118.700 0.269 0.000 2.976 55 N HA 0.228 4.969 4.740 0.001 0.000 0.255 55 N C -0.939 174.691 175.510 0.200 0.000 1.312 55 N CA -0.128 53.074 53.050 0.254 0.000 0.897 55 N CB 0.386 39.067 38.487 0.325 0.000 1.184 55 N HN 0.717 nan 8.380 nan 0.000 0.497 56 A N 3.031 125.944 122.820 0.155 0.000 2.261 56 A HA -0.252 4.068 4.320 0.001 0.000 0.282 56 A C 0.991 178.665 177.584 0.150 0.000 1.403 56 A CA 1.511 53.625 52.037 0.129 0.000 0.753 56 A CB -1.808 17.256 19.000 0.107 0.000 1.125 56 A HN 0.860 nan 8.150 nan 0.000 0.358 57 K N -3.459 117.046 120.400 0.176 0.000 3.529 57 K HA -0.315 4.006 4.320 0.001 0.000 0.313 57 K C 0.986 177.787 176.600 0.334 0.000 1.316 57 K CA 1.706 58.124 56.287 0.219 0.000 0.988 57 K CB -2.548 30.042 32.500 0.150 0.000 1.252 57 K HN 0.905 nan 8.250 nan 0.000 0.438 58 C N 0.004 119.482 119.300 0.297 0.000 2.563 58 C HA 0.234 4.695 4.460 0.001 0.000 0.346 58 C C 0.895 176.044 174.990 0.264 0.000 1.334 58 C CA 0.013 59.189 59.018 0.263 0.000 1.938 58 C CB 0.603 28.443 27.740 0.166 0.000 2.445 58 C HN 0.231 nan 8.230 nan 0.000 0.541 59 V N 0.864 120.956 119.914 0.297 0.000 2.841 59 V HA 0.497 4.617 4.120 0.001 0.000 0.310 59 V C -0.996 175.322 176.094 0.374 0.000 1.090 59 V CA -0.359 62.098 62.300 0.262 0.000 0.930 59 V CB 1.903 33.847 31.823 0.202 0.000 1.014 59 V HN 0.441 nan 8.190 nan 0.000 0.425 60 Q N 2.234 122.244 119.800 0.350 0.000 2.305 60 Q HA 0.800 5.140 4.340 0.001 0.000 0.271 60 Q C -1.343 174.733 176.000 0.126 0.000 1.046 60 Q CA -0.573 55.452 55.803 0.371 0.000 0.798 60 Q CB 2.259 31.402 28.738 0.675 0.000 1.286 60 Q HN 0.988 nan 8.270 nan 0.000 0.435 61 A N 4.049 126.872 122.820 0.004 0.000 2.343 61 A HA 0.729 5.049 4.320 0.001 0.000 0.316 61 A C -1.278 176.257 177.584 -0.080 0.000 1.104 61 A CA -0.718 51.146 52.037 -0.288 0.000 0.768 61 A CB 1.088 19.819 19.000 -0.449 0.000 1.213 61 A HN 0.794 nan 8.150 nan 0.000 0.456 62 N N 0.617 119.300 118.700 -0.028 0.000 2.258 62 N HA 0.676 5.416 4.740 0.001 0.000 0.299 62 N C -0.967 174.615 175.510 0.120 0.000 1.047 62 N CA -0.266 52.830 53.050 0.076 0.000 0.814 62 N CB 2.337 40.906 38.487 0.137 0.000 1.413 62 N HN 0.815 nan 8.380 nan 0.000 0.478 63 A N 1.407 124.315 122.820 0.147 0.000 2.343 63 A HA 0.695 5.015 4.320 0.001 0.000 0.316 63 A C -1.574 176.162 177.584 0.254 0.000 1.104 63 A CA -0.573 51.569 52.037 0.174 0.000 0.768 63 A CB 0.804 19.868 19.000 0.107 0.000 1.213 63 A HN 0.553 nan 8.150 nan 0.000 0.456 64 F N 2.686 122.703 119.950 0.113 0.000 2.493 64 F HA 0.719 5.247 4.527 0.001 0.000 0.329 64 F C -1.204 174.645 175.800 0.081 0.000 1.126 64 F CA -1.206 56.862 58.000 0.113 0.000 0.937 64 F CB 1.557 40.641 39.000 0.140 0.000 1.146 64 F HN 0.350 nan 8.300 nan 0.000 0.442 65 I N 6.175 126.361 120.570 -0.641 0.000 2.390 65 I HA 0.223 4.393 4.170 0.001 0.000 0.283 65 I C -0.389 175.244 176.117 -0.806 0.000 1.016 65 I CA -0.667 60.324 61.300 -0.515 0.000 1.151 65 I CB 1.325 39.140 38.000 -0.308 0.000 1.293 65 I HN 0.491 nan 8.210 nan 0.000 0.458 66 Q N 5.592 125.057 119.800 -0.559 0.000 2.395 66 Q HA 0.227 4.567 4.340 0.001 0.000 0.271 66 Q C 1.003 176.791 176.000 -0.355 0.000 1.026 66 Q CA 0.234 55.814 55.803 -0.371 0.000 0.900 66 Q CB 0.772 29.490 28.738 -0.033 0.000 1.266 66 Q HN 0.720 nan 8.270 nan 0.000 0.430 67 A N 3.252 125.830 122.820 -0.403 0.000 2.032 67 A HA -0.136 4.184 4.320 0.001 0.000 0.221 67 A C 1.986 179.506 177.584 -0.107 0.000 1.165 67 A CA 1.756 53.480 52.037 -0.521 0.000 0.645 67 A CB -1.157 17.566 19.000 -0.461 0.000 0.807 67 A HN 0.949 nan 8.150 nan 0.000 0.453 68 G N -0.340 108.412 108.800 -0.079 0.000 2.535 68 G HA2 -0.095 3.866 3.960 0.001 0.000 0.218 68 G HA3 -0.095 3.866 3.960 0.001 0.000 0.218 68 G C 1.242 176.100 174.900 -0.070 0.000 1.122 68 G CA 0.935 46.017 45.100 -0.030 0.000 0.769 68 G HN 0.442 nan 8.290 nan 0.000 0.549 69 I N -0.012 120.448 120.570 -0.185 0.000 2.406 69 I HA 0.134 4.304 4.170 0.001 0.000 0.249 69 I C 0.923 176.849 176.117 -0.318 0.000 1.122 69 I CA 0.161 61.272 61.300 -0.315 0.000 1.431 69 I CB -0.907 36.767 38.000 -0.543 0.000 1.087 69 I HN -0.023 nan 8.210 nan 0.000 0.424 70 F N 0.907 120.816 119.950 -0.068 0.000 2.403 70 F HA 0.126 4.653 4.527 0.001 0.000 0.320 70 F C 1.766 177.590 175.800 0.041 0.000 1.176 70 F CA -0.036 57.972 58.000 0.014 0.000 1.206 70 F CB 0.317 39.375 39.000 0.097 0.000 1.235 70 F HN -0.173 nan 8.300 nan 0.000 0.565 71 Q N -0.125 119.844 119.800 0.281 0.000 2.297 71 Q HA 0.085 4.425 4.340 0.001 0.000 0.203 71 Q C -0.274 175.834 176.000 0.179 0.000 0.931 71 Q CA 0.700 56.606 55.803 0.171 0.000 0.885 71 Q CB 0.355 29.167 28.738 0.124 0.000 0.991 71 Q HN 0.615 nan 8.270 nan 0.000 0.498 72 E N -0.515 119.819 120.200 0.224 0.000 2.263 72 E HA 0.425 4.776 4.350 0.001 0.000 0.268 72 E C -1.666 175.043 176.600 0.183 0.000 0.884 72 E CA -0.622 55.875 56.400 0.161 0.000 0.766 72 E CB 1.067 30.824 29.700 0.095 0.000 1.196 72 E HN 0.012 nan 8.360 nan 0.000 0.416 73 F N 5.148 125.084 119.950 -0.024 0.000 2.787 73 F HA 0.347 4.875 4.527 0.001 0.000 0.340 73 F C -1.797 173.965 175.800 -0.064 0.000 1.232 73 F CA -0.425 57.498 58.000 -0.129 0.000 1.051 73 F CB 0.957 39.887 39.000 -0.117 0.000 1.330 73 F HN 0.389 nan 8.300 nan 0.000 0.522 74 K N 5.099 125.147 120.400 -0.587 0.000 2.501 74 K HA 0.838 5.158 4.320 0.001 0.000 0.252 74 K C -2.325 174.007 176.600 -0.447 0.000 0.934 74 K CA -0.958 55.105 56.287 -0.372 0.000 0.797 74 K CB 2.528 34.939 32.500 -0.148 0.000 1.270 74 K HN 0.288 nan 8.250 nan 0.000 0.431 75 V N 3.124 122.862 119.914 -0.293 0.000 2.487 75 V HA 0.205 4.326 4.120 0.001 0.000 0.298 75 V C 0.252 176.298 176.094 -0.080 0.000 1.028 75 V CA -0.650 61.535 62.300 -0.192 0.000 0.860 75 V CB 1.426 33.155 31.823 -0.157 0.000 0.991 75 V HN 0.895 nan 8.190 nan 0.000 0.427 76 Q N 2.306 122.078 119.800 -0.047 0.000 2.322 76 Q HA 0.215 4.555 4.340 0.001 0.000 0.203 76 Q C 0.060 176.058 176.000 -0.004 0.000 0.923 76 Q CA 0.234 56.023 55.803 -0.022 0.000 0.949 76 Q CB 0.588 29.314 28.738 -0.020 0.000 1.039 76 Q HN 0.734 nan 8.270 nan 0.000 0.496 77 E N -0.455 119.746 120.200 0.001 0.000 2.442 77 E HA 0.091 4.442 4.350 0.001 0.000 0.261 77 E C 0.229 176.836 176.600 0.011 0.000 0.935 77 E CA -0.380 56.029 56.400 0.015 0.000 0.856 77 E CB 0.571 30.292 29.700 0.034 0.000 1.571 77 E HN -0.154 nan 8.360 nan 0.000 0.431 78 E N 0.807 121.020 120.200 0.021 0.000 2.072 78 E HA -0.053 4.297 4.350 0.001 0.000 0.190 78 E C 0.177 176.775 176.600 -0.004 0.000 0.982 78 E CA 0.833 57.247 56.400 0.024 0.000 0.803 78 E CB 0.305 30.031 29.700 0.042 0.000 0.755 78 E HN 0.401 nan 8.360 nan 0.000 0.453 79 S N -1.657 114.034 115.700 -0.016 0.000 2.537 79 S HA 0.543 5.014 4.470 0.001 0.000 0.271 79 S C -1.436 173.136 174.600 -0.048 0.000 1.148 79 S CA -0.699 57.422 58.200 -0.132 0.000 0.868 79 S CB 1.676 64.798 63.200 -0.129 0.000 1.115 79 S HN 0.095 nan 8.310 nan 0.000 0.461 80 V N 2.042 121.894 119.914 -0.103 0.000 2.638 80 V HA 0.856 4.976 4.120 0.001 0.000 0.306 80 V C -1.116 175.033 176.094 0.091 0.000 1.052 80 V CA 0.142 62.498 62.300 0.092 0.000 0.885 80 V CB 1.890 33.823 31.823 0.184 0.000 0.999 80 V HN 1.207 nan 8.190 nan 0.000 0.424 81 T N 7.403 122.093 114.554 0.225 0.000 2.900 81 T HA 0.852 5.202 4.350 0.001 0.000 0.295 81 T C -1.039 173.804 174.700 0.239 0.000 1.044 81 T CA -0.279 61.922 62.100 0.170 0.000 0.995 81 T CB 1.477 70.502 68.868 0.262 0.000 1.072 81 T HN 0.938 nan 8.240 nan 0.000 0.473 82 F N -0.871 119.087 119.950 0.014 0.000 2.719 82 F HA 0.737 5.265 4.527 0.001 0.000 0.309 82 F C -1.147 174.640 175.800 -0.022 0.000 1.138 82 F CA -1.471 56.511 58.000 -0.031 0.000 0.943 82 F CB 1.469 40.326 39.000 -0.238 0.000 1.304 82 F HN 0.518 nan 8.300 nan 0.000 0.445 83 R N 2.057 122.697 120.500 0.234 0.000 2.532 83 R HA 0.866 5.206 4.340 0.001 0.000 0.295 83 R C -1.440 175.012 176.300 0.253 0.000 0.968 83 R CA -0.730 55.459 56.100 0.148 0.000 0.916 83 R CB 1.597 31.950 30.300 0.088 0.000 1.124 83 R HN 0.799 nan 8.270 nan 0.000 0.463 84 I N -0.336 120.367 120.570 0.222 0.000 3.191 84 I HA 0.401 4.572 4.170 0.001 0.000 0.313 84 I C -0.991 175.248 176.117 0.203 0.000 1.193 84 I CA -1.104 60.326 61.300 0.217 0.000 0.968 84 I CB 1.547 39.675 38.000 0.213 0.000 1.262 84 I HN 0.406 nan 8.210 nan 0.000 0.456 85 N N 2.534 121.297 118.700 0.106 0.000 2.415 85 N HA 0.225 4.965 4.740 0.001 0.000 0.246 85 N C 0.534 175.982 175.510 -0.104 0.000 1.078 85 N CA -0.025 52.961 53.050 -0.108 0.000 0.942 85 N CB 0.948 39.368 38.487 -0.111 0.000 1.140 85 N HN 0.916 nan 8.380 nan 0.000 0.501 86 L N 3.053 124.198 121.223 -0.129 0.000 2.083 86 L HA -0.173 4.168 4.340 0.001 0.000 0.209 86 L C 1.624 178.347 176.870 -0.246 0.000 1.083 86 L CA 1.229 55.976 54.840 -0.155 0.000 0.752 86 L CB -0.189 41.785 42.059 -0.141 0.000 0.899 86 L HN 0.533 nan 8.230 nan 0.000 0.433 87 T N -0.795 113.664 114.554 -0.159 0.000 2.684 87 T HA -0.184 4.166 4.350 0.001 0.000 0.267 87 T C 1.907 176.544 174.700 -0.105 0.000 1.036 87 T CA 1.526 63.567 62.100 -0.098 0.000 1.148 87 T CB -0.269 68.632 68.868 0.056 0.000 0.863 87 T HN 0.141 nan 8.240 nan 0.000 0.436 88 V N 1.666 121.525 119.914 -0.092 0.000 2.295 88 V HA -0.106 4.014 4.120 0.001 0.000 0.246 88 V C 2.409 178.450 176.094 -0.087 0.000 1.049 88 V CA 1.285 63.540 62.300 -0.075 0.000 1.024 88 V CB -0.721 31.066 31.823 -0.060 0.000 0.648 88 V HN 0.328 nan 8.190 nan 0.000 0.447 89 L N -0.059 121.108 121.223 -0.093 0.000 2.013 89 L HA -0.186 4.154 4.340 0.001 0.000 0.212 89 L C 2.184 178.992 176.870 -0.103 0.000 1.073 89 L CA 2.019 56.808 54.840 -0.085 0.000 0.753 89 L CB -0.772 41.248 42.059 -0.066 0.000 0.890 89 L HN 0.217 nan 8.230 nan 0.000 0.432 90 L N -0.797 120.334 121.223 -0.153 0.000 2.141 90 L HA -0.173 4.167 4.340 0.001 0.000 0.209 90 L C 2.285 179.096 176.870 -0.100 0.000 1.094 90 L CA 1.081 55.833 54.840 -0.148 0.000 0.763 90 L CB -0.721 41.185 42.059 -0.256 0.000 0.908 90 L HN 0.321 nan 8.230 nan 0.000 0.437 91 D N -0.431 119.913 120.400 -0.092 0.000 2.117 91 D HA -0.166 4.474 4.640 0.001 0.000 0.197 91 D C 2.227 178.475 176.300 -0.088 0.000 0.987 91 D CA 1.342 55.300 54.000 -0.070 0.000 0.829 91 D CB -0.029 40.736 40.800 -0.059 0.000 0.961 91 D HN 0.391 nan 8.370 nan 0.000 0.460 92 C N 0.404 119.646 119.300 -0.097 0.000 2.466 92 C HA 0.007 4.468 4.460 0.001 0.000 0.278 92 C C 2.854 177.775 174.990 -0.115 0.000 1.288 92 C CA 0.001 58.947 59.018 -0.120 0.000 1.722 92 C CB -0.992 26.680 27.740 -0.113 0.000 2.017 92 C HN 0.359 nan 8.230 nan 0.000 0.488 93 L N 1.541 122.718 121.223 -0.077 0.000 2.265 93 L HA -0.073 4.267 4.340 0.001 0.000 0.215 93 L C 1.915 178.769 176.870 -0.027 0.000 1.117 93 L CA 1.594 56.410 54.840 -0.040 0.000 0.782 93 L CB -0.480 41.563 42.059 -0.025 0.000 0.914 93 L HN 0.479 nan 8.230 nan 0.000 0.441 94 S N -1.843 113.828 115.700 -0.048 0.000 2.624 94 S HA 0.127 4.598 4.470 0.001 0.000 0.246 94 S C 1.187 175.751 174.600 -0.061 0.000 1.072 94 S CA -0.498 57.690 58.200 -0.020 0.000 1.045 94 S CB -0.030 63.165 63.200 -0.008 0.000 0.851 94 S HN 0.141 nan 8.310 nan 0.000 0.480 95 I N 0.780 121.247 120.570 -0.171 0.000 2.423 95 I HA 0.016 4.187 4.170 0.001 0.000 0.254 95 I C 0.650 176.574 176.117 -0.320 0.000 1.151 95 I CA 1.281 62.396 61.300 -0.308 0.000 1.421 95 I CB -0.289 37.399 38.000 -0.521 0.000 1.079 95 I HN 0.419 nan 8.210 nan 0.000 0.431 96 F N 0.867 120.819 119.950 0.002 0.000 2.660 96 F HA 0.503 5.030 4.527 0.001 0.000 0.302 96 F C 1.141 176.943 175.800 0.003 0.000 1.103 96 F CA 0.231 58.234 58.000 0.004 0.000 1.340 96 F CB -0.516 38.488 39.000 0.007 0.000 1.048 96 F HN 0.068 nan 8.300 nan 0.000 0.551 97 G N -0.565 108.315 108.800 0.134 0.000 2.484 97 G HA2 -0.020 3.940 3.960 0.001 0.000 0.685 97 G HA3 -0.020 3.940 3.960 0.001 0.000 0.685 97 G C 0.143 175.083 174.900 0.067 0.000 1.294 97 G CA -0.542 44.611 45.100 0.089 0.000 0.879 97 G HN -0.075 nan 8.290 nan 0.000 0.646 98 S N -0.485 115.240 115.700 0.043 0.000 2.650 98 S HA 0.385 4.855 4.470 0.001 0.000 0.240 98 S C 1.150 175.765 174.600 0.026 0.000 1.007 98 S CA 0.648 58.867 58.200 0.032 0.000 0.984 98 S CB 0.445 63.659 63.200 0.023 0.000 0.910 98 S HN 1.844 nan 8.310 nan 0.000 0.509 99 S N 1.574 117.291 115.700 0.029 0.000 2.327 99 S HA 0.482 4.952 4.470 0.001 0.000 0.203 99 S C -2.171 172.441 174.600 0.020 0.000 1.326 99 S CA -0.973 57.239 58.200 0.020 0.000 1.248 99 S CB -0.355 62.855 63.200 0.017 0.000 1.199 99 S HN 0.060 nan 8.310 nan 0.000 0.422 103 G N 0.832 109.623 108.800 -0.013 0.000 2.176 103 G HA2 -0.199 3.761 3.960 0.001 0.000 0.253 103 G HA3 -0.199 3.761 3.960 0.001 0.000 0.253 103 G C 0.202 175.090 174.900 -0.021 0.000 0.979 103 G CA 0.359 45.450 45.100 -0.016 0.000 0.641 103 G HN 0.740 nan 8.290 nan 0.000 0.530 104 T N 2.094 116.635 114.554 -0.022 0.000 3.042 104 T HA 0.622 4.972 4.350 0.001 0.000 0.356 104 T C 0.331 175.014 174.700 -0.029 0.000 1.233 104 T CA -0.325 61.756 62.100 -0.032 0.000 1.038 104 T CB 0.850 69.698 68.868 -0.033 0.000 1.089 104 T HN 0.352 nan 8.240 nan 0.000 0.531 105 L N 2.031 123.236 121.223 -0.030 0.000 2.344 105 L HA 0.588 4.928 4.340 0.001 0.000 0.272 105 L C 0.455 177.311 176.870 -0.023 0.000 1.035 105 L CA -0.861 53.969 54.840 -0.016 0.000 0.807 105 L CB 1.461 43.516 42.059 -0.007 0.000 1.237 105 L HN 0.366 nan 8.230 nan 0.000 0.442 106 T N 1.701 116.265 114.554 0.016 0.000 2.772 106 T HA 0.562 4.913 4.350 0.001 0.000 0.288 106 T C -0.002 174.747 174.700 0.082 0.000 0.994 106 T CA -0.437 61.695 62.100 0.054 0.000 0.951 106 T CB 1.474 70.445 68.868 0.171 0.000 0.933 106 T HN 0.666 nan 8.240 nan 0.000 0.447 107 A N 3.274 126.143 122.820 0.081 0.000 2.286 107 A HA 0.850 5.171 4.320 0.001 0.000 0.286 107 A C -0.630 177.036 177.584 0.136 0.000 1.097 107 A CA -0.602 51.491 52.037 0.094 0.000 0.821 107 A CB 0.550 19.595 19.000 0.074 0.000 1.076 107 A HN 0.726 nan 8.150 nan 0.000 0.490 108 L N 0.703 122.010 121.223 0.140 0.000 2.401 108 L HA 0.850 5.190 4.340 0.001 0.000 0.266 108 L C -0.339 176.640 176.870 0.181 0.000 0.991 108 L CA -0.341 54.596 54.840 0.162 0.000 0.818 108 L CB 1.915 44.063 42.059 0.150 0.000 1.321 108 L HN 0.938 nan 8.230 nan 0.000 0.413 112 Y N 2.640 122.695 120.300 -0.409 0.000 2.488 112 Y HA 0.397 4.947 4.550 0.001 0.000 0.330 112 Y C 1.025 176.765 175.900 -0.267 0.000 1.013 112 Y CA -0.153 57.739 58.100 -0.347 0.000 1.304 112 Y CB 0.860 39.130 38.460 -0.317 0.000 1.098 112 Y HN 0.836 nan 8.280 nan 0.000 0.498 113 Q N 3.763 123.179 119.800 -0.640 0.000 2.045 113 Q HA 0.129 4.470 4.340 0.001 0.000 0.206 113 Q C 0.531 176.192 176.000 -0.565 0.000 0.991 113 Q CA 1.954 57.469 55.803 -0.479 0.000 0.851 113 Q CB 0.009 28.298 28.738 -0.749 0.000 0.911 113 Q HN 1.010 nan 8.270 nan 0.000 0.418 114 G N -2.383 105.879 108.800 -0.895 0.000 2.313 114 G HA2 0.029 3.989 3.960 0.001 0.000 0.296 114 G HA3 0.029 3.989 3.960 0.001 0.000 0.296 114 G C -1.965 172.813 174.900 -0.203 0.000 1.356 114 G CA -0.525 44.280 45.100 -0.492 0.000 0.833 114 G HN 0.205 nan 8.290 nan 0.000 0.552 115 Y N 1.133 121.465 120.300 0.053 0.000 2.944 115 Y HA 0.252 4.803 4.550 0.001 0.000 0.340 115 Y C 1.617 177.569 175.900 0.087 0.000 1.275 115 Y CA 2.324 60.522 58.100 0.163 0.000 1.590 115 Y CB 0.375 38.916 38.460 0.135 0.000 1.218 115 Y HN 2.205 nan 8.280 nan 0.000 0.576 116 G N 3.253 111.701 108.800 -0.587 0.000 2.175 116 G HA2 -0.312 3.649 3.960 0.001 0.000 0.244 116 G HA3 -0.312 3.649 3.960 0.001 0.000 0.244 116 G C -0.440 174.202 174.900 -0.430 0.000 0.982 116 G CA 0.050 44.822 45.100 -0.547 0.000 0.641 116 G HN 0.655 nan 8.290 nan 0.000 0.527 117 Y N 1.712 121.882 120.300 -0.216 0.000 2.457 117 Y HA 0.600 5.151 4.550 0.001 0.000 0.333 117 Y C -1.670 174.169 175.900 -0.101 0.000 1.119 117 Y CA -2.028 55.957 58.100 -0.191 0.000 1.143 117 Y CB 1.862 40.140 38.460 -0.303 0.000 1.230 117 Y HN -0.014 nan 8.280 nan 0.000 0.469 118 P HA 0.106 nan 4.420 nan 0.000 0.276 118 P C -0.819 176.471 177.300 -0.017 0.000 1.244 118 P CA -0.278 62.823 63.100 0.002 0.000 0.801 118 P CB 1.565 33.252 31.700 -0.021 0.000 1.006 122 F N 3.566 123.521 119.950 0.009 0.000 2.499 122 F HA 0.709 5.236 4.527 0.001 0.000 0.333 122 F C -0.537 175.302 175.800 0.065 0.000 1.138 122 F CA -0.493 57.525 58.000 0.030 0.000 0.945 122 F CB 1.688 40.703 39.000 0.025 0.000 1.181 122 F HN 0.073 nan 8.300 nan 0.000 0.435 123 L N 2.998 124.362 121.223 0.235 0.000 2.381 123 L HA 0.776 5.117 4.340 0.001 0.000 0.268 123 L C -0.928 176.173 176.870 0.385 0.000 0.997 123 L CA -0.782 54.222 54.840 0.273 0.000 0.818 123 L CB 2.329 44.527 42.059 0.232 0.000 1.310 123 L HN 0.611 nan 8.230 nan 0.000 0.416 124 E N 0.560 120.940 120.200 0.300 0.000 2.308 124 E HA 0.640 4.990 4.350 0.001 0.000 0.275 124 E C -1.379 175.150 176.600 -0.118 0.000 0.890 124 E CA -0.844 55.642 56.400 0.144 0.000 0.754 124 E CB 2.236 31.987 29.700 0.085 0.000 1.207 124 E HN 0.493 nan 8.360 nan 0.000 0.426 125 E N 2.418 122.308 120.200 -0.516 0.000 2.260 125 E HA 0.459 4.809 4.350 0.001 0.000 0.266 125 E C 0.148 176.497 176.600 -0.418 0.000 0.887 125 E CA -0.438 55.612 56.400 -0.583 0.000 0.777 125 E CB 1.027 30.087 29.700 -1.066 0.000 1.205 125 E HN 1.033 nan 8.360 nan 0.000 0.414 126 G N 2.971 111.635 108.800 -0.228 0.000 2.233 126 G HA2 -0.301 3.659 3.960 0.001 0.000 0.270 126 G HA3 -0.301 3.659 3.960 0.001 0.000 0.270 126 G C 0.924 175.755 174.900 -0.114 0.000 1.011 126 G CA 0.789 45.800 45.100 -0.149 0.000 0.762 126 G HN 1.609 nan 8.290 nan 0.000 0.511 127 G N -3.222 105.514 108.800 -0.106 0.000 2.213 127 G HA2 -0.048 3.913 3.960 0.001 0.000 0.236 127 G HA3 -0.048 3.913 3.960 0.001 0.000 0.236 127 G C 0.442 175.323 174.900 -0.032 0.000 0.991 127 G CA 0.363 45.431 45.100 -0.053 0.000 0.629 127 G HN 1.601 nan 8.290 nan 0.000 0.517 128 V N 1.411 121.281 119.914 -0.073 0.000 2.583 128 V HA 0.567 4.688 4.120 0.001 0.000 0.287 128 V C 0.629 176.807 176.094 0.139 0.000 1.051 128 V CA -0.440 61.876 62.300 0.026 0.000 1.010 128 V CB 1.703 33.544 31.823 0.030 0.000 0.988 128 V HN 0.326 nan 8.190 nan 0.000 0.478 129 V N 3.831 123.871 119.914 0.211 0.000 2.448 129 V HA 0.468 4.588 4.120 0.001 0.000 0.295 129 V C 0.115 176.361 176.094 0.254 0.000 1.025 129 V CA -0.360 62.093 62.300 0.255 0.000 0.859 129 V CB 2.063 33.982 31.823 0.161 0.000 0.988 129 V HN 0.947 nan 8.190 nan 0.000 0.431 130 T N 4.202 118.904 114.554 0.246 0.000 2.797 130 T HA 0.602 4.953 4.350 0.001 0.000 0.279 130 T C -0.422 174.311 174.700 0.056 0.000 0.991 130 T CA -0.365 61.771 62.100 0.061 0.000 0.979 130 T CB 1.672 70.429 68.868 -0.185 0.000 0.943 130 T HN 0.356 nan 8.240 nan 0.000 0.444 131 V N 2.959 122.888 119.914 0.025 0.000 2.417 131 V HA 0.459 4.580 4.120 0.001 0.000 0.291 131 V C -0.253 175.770 176.094 -0.118 0.000 1.024 131 V CA -0.740 61.548 62.300 -0.021 0.000 0.861 131 V CB 1.264 33.141 31.823 0.089 0.000 0.985 131 V HN 1.048 nan 8.190 nan 0.000 0.436 132 C N 4.519 123.680 119.300 -0.232 0.000 2.408 132 C HA 0.577 5.037 4.460 0.001 0.000 0.321 132 C C 0.036 174.897 174.990 -0.215 0.000 1.245 132 C CA -1.215 57.688 59.018 -0.192 0.000 1.523 132 C CB 1.149 28.780 27.740 -0.182 0.000 2.178 132 C HN 0.907 nan 8.230 nan 0.000 0.488 133 K N 3.393 123.710 120.400 -0.138 0.000 2.464 133 K HA 0.604 4.925 4.320 0.001 0.000 0.252 133 K C -1.265 175.282 176.600 -0.088 0.000 1.000 133 K CA -0.216 56.002 56.287 -0.115 0.000 0.951 133 K CB 0.377 32.835 32.500 -0.071 0.000 1.183 133 K HN 0.749 nan 8.250 nan 0.000 0.445 134 I N 4.063 124.576 120.570 -0.096 0.000 2.328 134 I HA 0.157 4.327 4.170 0.001 0.000 0.287 134 I C 0.237 176.320 176.117 -0.056 0.000 1.012 134 I CA -0.735 60.525 61.300 -0.067 0.000 1.195 134 I CB 1.151 39.111 38.000 -0.066 0.000 1.350 134 I HN 0.505 nan 8.210 nan 0.000 0.464 135 N N 4.619 123.298 118.700 -0.036 0.000 2.441 135 N HA 0.092 4.832 4.740 0.001 0.000 0.251 135 N C 0.012 175.511 175.510 -0.018 0.000 1.242 135 N CA 0.266 53.297 53.050 -0.032 0.000 0.898 135 N CB 0.943 39.415 38.487 -0.026 0.000 1.100 135 N HN 0.592 nan 8.380 nan 0.000 0.443 136 T N -0.650 113.885 114.554 -0.032 0.000 2.945 136 T HA 0.481 4.832 4.350 0.001 0.000 0.286 136 T C -0.286 174.421 174.700 0.012 0.000 1.025 136 T CA -0.852 61.245 62.100 -0.004 0.000 1.039 136 T CB 1.964 70.787 68.868 -0.075 0.000 1.068 136 T HN 0.374 nan 8.240 nan 0.000 0.497 137 Q N 0.130 119.973 119.800 0.071 0.000 2.445 137 Q HA 0.548 4.888 4.340 0.001 0.000 0.281 137 Q C -0.955 175.101 176.000 0.093 0.000 1.101 137 Q CA -0.954 54.874 55.803 0.043 0.000 0.833 137 Q CB 1.463 30.214 28.738 0.022 0.000 1.416 137 Q HN 0.833 nan 8.270 nan 0.000 0.451 138 E N 1.423 121.678 120.200 0.091 0.000 2.299 138 E HA 0.194 4.544 4.350 0.001 0.000 0.272 138 E C -2.272 174.402 176.600 0.122 0.000 1.043 138 E CA -1.420 55.083 56.400 0.172 0.000 0.895 138 E CB 0.427 30.229 29.700 0.170 0.000 1.011 138 E HN 0.187 nan 8.360 nan 0.000 0.432 139 P HA 0.032 nan 4.420 nan 0.000 0.271 139 P C -0.698 176.633 177.300 0.051 0.000 1.233 139 P CA 0.090 63.241 63.100 0.085 0.000 0.795 139 P CB 0.491 32.248 31.700 0.096 0.000 0.936 140 E N -0.709 119.505 120.200 0.022 0.000 2.431 140 E HA 0.178 4.528 4.350 0.001 0.000 0.268 140 E C -0.762 175.833 176.600 -0.007 0.000 0.953 140 E CA -0.809 55.596 56.400 0.008 0.000 0.810 140 E CB 1.169 30.868 29.700 -0.002 0.000 1.369 140 E HN 0.368 nan 8.360 nan 0.000 0.440 141 E N 0.999 121.190 120.200 -0.015 0.000 2.491 141 E HA 0.038 4.388 4.350 0.001 0.000 0.250 141 E C -0.872 175.701 176.600 -0.045 0.000 1.061 141 E CA 0.457 56.837 56.400 -0.033 0.000 0.942 141 E CB 0.232 29.913 29.700 -0.032 0.000 0.957 141 E HN 0.170 nan 8.360 nan 0.000 0.480 142 T N 4.722 119.236 114.554 -0.067 0.000 2.733 142 T HA 0.223 4.573 4.350 0.001 0.000 0.294 142 T C 0.682 175.302 174.700 -0.134 0.000 0.956 142 T CA -0.664 61.387 62.100 -0.081 0.000 0.987 142 T CB 0.310 69.123 68.868 -0.092 0.000 0.920 142 T HN 0.272 nan 8.240 nan 0.000 0.470 143 L N 2.958 124.087 121.223 -0.157 0.000 2.517 143 L HA 0.079 4.419 4.340 0.001 0.000 0.294 143 L C 0.916 177.528 176.870 -0.430 0.000 1.264 143 L CA 0.354 54.996 54.840 -0.330 0.000 0.839 143 L CB 0.219 42.017 42.059 -0.434 0.000 1.098 143 L HN 0.629 nan 8.230 nan 0.000 0.525 144 D N 1.404 121.456 120.400 -0.580 0.000 2.473 144 D HA 0.279 4.919 4.640 0.001 0.000 0.253 144 D C -1.461 174.483 176.300 -0.593 0.000 1.233 144 D CA -0.416 53.303 54.000 -0.469 0.000 0.908 144 D CB 0.916 41.544 40.800 -0.287 0.000 1.170 144 D HN 0.128 nan 8.370 nan 0.000 0.558 145 F N 2.263 122.043 119.950 -0.282 0.000 2.311 145 F HA 0.211 4.738 4.527 0.001 0.000 0.371 145 F C 0.604 176.160 175.800 -0.407 0.000 1.083 145 F CA -1.005 56.747 58.000 -0.412 0.000 1.113 145 F CB 1.058 39.699 39.000 -0.597 0.000 1.349 145 F HN 0.171 nan 8.300 nan 0.000 0.470 146 D N 3.106 123.414 120.400 -0.153 0.000 2.517 146 D HA 0.078 4.718 4.640 0.001 0.000 0.220 146 D C -0.413 175.837 176.300 -0.084 0.000 1.158 146 D CA 0.006 53.936 54.000 -0.116 0.000 0.992 146 D CB -0.208 40.517 40.800 -0.125 0.000 1.058 146 D HN 0.250 nan 8.370 nan 0.000 0.516 147 F N 3.184 123.043 119.950 -0.150 0.000 2.679 147 F HA 0.146 4.674 4.527 0.001 0.000 0.351 147 F C 0.135 175.919 175.800 -0.028 0.000 1.279 147 F CA -0.640 57.328 58.000 -0.054 0.000 1.227 147 F CB -0.339 38.697 39.000 0.061 0.000 1.623 147 F HN 0.252 nan 8.300 nan 0.000 0.666 148 C N 2.361 121.632 119.300 -0.047 0.000 2.593 148 C HA 0.075 4.536 4.460 0.001 0.000 0.409 148 C C 1.958 176.944 174.990 -0.007 0.000 1.304 148 C CA -0.111 58.894 59.018 -0.023 0.000 2.007 148 C CB 0.277 27.977 27.740 -0.068 0.000 2.614 148 C HN 0.863 nan 8.230 nan 0.000 0.585 149 S N 1.155 116.871 115.700 0.026 0.000 2.528 149 S HA -0.152 4.318 4.470 0.001 0.000 0.244 149 S C 1.277 175.869 174.600 -0.014 0.000 0.982 149 S CA 1.510 59.724 58.200 0.023 0.000 0.953 149 S CB -0.736 62.465 63.200 0.002 0.000 0.754 149 S HN 0.970 nan 8.310 nan 0.000 0.529 150 T N -1.830 112.703 114.554 -0.035 0.000 3.086 150 T HA 0.262 4.612 4.350 0.001 0.000 0.250 150 T C 1.115 175.776 174.700 -0.065 0.000 1.074 150 T CA -0.166 61.907 62.100 -0.044 0.000 0.988 150 T CB -0.158 68.684 68.868 -0.043 0.000 0.988 150 T HN 0.350 nan 8.240 nan 0.000 0.530 151 N N 0.947 119.586 118.700 -0.103 0.000 2.250 151 N HA 0.162 4.902 4.740 0.001 0.000 0.190 151 N C -0.099 175.319 175.510 -0.154 0.000 1.116 151 N CA 0.031 52.989 53.050 -0.154 0.000 0.881 151 N CB 0.855 39.188 38.487 -0.258 0.000 1.006 151 N HN 0.274 nan 8.380 nan 0.000 0.491 152 V N 3.480 123.339 119.914 -0.092 0.000 2.425 152 V HA 0.010 4.131 4.120 0.001 0.000 0.276 152 V C 1.707 177.808 176.094 0.012 0.000 1.017 152 V CA 0.051 62.353 62.300 0.003 0.000 1.062 152 V CB 0.223 32.108 31.823 0.104 0.000 0.997 152 V HN 0.070 nan 8.190 nan 0.000 0.476 153 I N 2.907 123.492 120.570 0.025 0.000 2.277 153 I HA 0.042 4.212 4.170 0.001 0.000 0.243 153 I C 0.962 177.092 176.117 0.022 0.000 1.094 153 I CA 1.117 62.431 61.300 0.023 0.000 1.393 153 I CB -0.500 37.522 38.000 0.036 0.000 1.078 153 I HN 0.598 nan 8.210 nan 0.000 0.417 154 N N 1.006 119.731 118.700 0.041 0.000 2.229 154 N HA 0.359 5.099 4.740 0.001 0.000 0.298 154 N C -0.702 174.809 175.510 0.002 0.000 1.114 154 N CA -0.446 52.602 53.050 -0.002 0.000 0.776 154 N CB 3.312 41.801 38.487 0.003 0.000 1.501 154 N HN 0.045 nan 8.380 nan 0.000 0.474 155 K N 1.916 122.282 120.400 -0.058 0.000 2.501 155 K HA 0.605 4.925 4.320 0.001 0.000 0.252 155 K C -1.598 174.945 176.600 -0.096 0.000 0.934 155 K CA -0.429 55.824 56.287 -0.057 0.000 0.797 155 K CB 1.700 34.174 32.500 -0.044 0.000 1.270 155 K HN 0.538 nan 8.250 nan 0.000 0.431 156 I N 4.497 124.995 120.570 -0.119 0.000 2.827 156 I HA 0.421 4.591 4.170 0.001 0.000 0.298 156 I C -0.979 175.061 176.117 -0.128 0.000 1.235 156 I CA -0.996 60.236 61.300 -0.112 0.000 1.021 156 I CB 2.425 40.285 38.000 -0.233 0.000 1.259 156 I HN 0.530 nan 8.210 nan 0.000 0.427 157 I N 5.735 126.266 120.570 -0.066 0.000 2.447 157 I HA 0.408 4.578 4.170 0.001 0.000 0.287 157 I C -1.004 175.068 176.117 -0.074 0.000 1.023 157 I CA -0.684 60.569 61.300 -0.079 0.000 1.083 157 I CB 1.880 39.861 38.000 -0.032 0.000 1.245 157 I HN 0.155 nan 8.210 nan 0.000 0.434 158 L N 4.712 125.868 121.223 -0.113 0.000 2.313 158 L HA 0.441 4.781 4.340 0.001 0.000 0.268 158 L C 0.019 176.842 176.870 -0.077 0.000 1.010 158 L CA -0.582 54.197 54.840 -0.103 0.000 0.814 158 L CB 1.625 43.583 42.059 -0.168 0.000 1.304 158 L HN 0.632 nan 8.230 nan 0.000 0.441 159 Q N 0.038 119.804 119.800 -0.057 0.000 2.389 159 Q HA 0.145 4.485 4.340 0.001 0.000 0.244 159 Q C 0.736 176.694 176.000 -0.069 0.000 1.056 159 Q CA -0.187 55.591 55.803 -0.041 0.000 0.908 159 Q CB 0.895 29.624 28.738 -0.016 0.000 1.273 159 Q HN 0.683 nan 8.270 nan 0.000 0.471 160 S N 3.269 118.925 115.700 -0.074 0.000 2.368 160 S HA -0.273 4.197 4.470 0.001 0.000 0.226 160 S C 1.218 175.756 174.600 -0.103 0.000 1.044 160 S CA 1.801 59.941 58.200 -0.101 0.000 1.062 160 S CB -0.071 63.103 63.200 -0.043 0.000 0.931 160 S HN 0.672 nan 8.310 nan 0.000 0.440 161 E N 0.733 120.897 120.200 -0.060 0.000 2.113 161 E HA -0.169 4.181 4.350 0.001 0.000 0.210 161 E C 1.914 178.489 176.600 -0.041 0.000 1.040 161 E CA 1.503 57.876 56.400 -0.045 0.000 0.847 161 E CB -0.754 28.931 29.700 -0.026 0.000 0.755 161 E HN 0.563 nan 8.360 nan 0.000 0.459 162 G N -0.895 107.889 108.800 -0.026 0.000 3.327 162 G HA2 0.162 4.123 3.960 0.001 0.000 0.240 162 G HA3 0.162 4.123 3.960 0.001 0.000 0.240 162 G C 0.723 175.635 174.900 0.021 0.000 1.222 162 G CA -0.066 45.040 45.100 0.009 0.000 0.871 162 G HN 0.127 nan 8.290 nan 0.000 0.525 163 L N -1.472 119.697 121.223 -0.090 0.000 2.749 163 L HA 0.250 4.590 4.340 0.001 0.000 0.242 163 L C 2.654 179.403 176.870 -0.201 0.000 1.103 163 L CA -0.259 54.460 54.840 -0.202 0.000 0.906 163 L CB -0.010 41.646 42.059 -0.672 0.000 1.228 163 L HN 0.046 nan 8.230 nan 0.000 0.517 164 R N 1.208 121.624 120.500 -0.139 0.000 2.097 164 R HA -0.185 4.155 4.340 0.001 0.000 0.236 164 R C 1.988 178.313 176.300 0.042 0.000 1.135 164 R CA 1.926 57.991 56.100 -0.059 0.000 0.934 164 R CB -0.355 29.913 30.300 -0.053 0.000 0.846 164 R HN 0.401 nan 8.270 nan 0.000 0.431 165 E N 0.688 120.914 120.200 0.044 0.000 2.023 165 E HA -0.229 4.121 4.350 0.001 0.000 0.196 165 E C 2.201 178.865 176.600 0.107 0.000 1.003 165 E CA 1.319 57.755 56.400 0.060 0.000 0.809 165 E CB -0.269 29.457 29.700 0.044 0.000 0.755 165 E HN 0.400 nan 8.360 nan 0.000 0.449 166 A N 1.151 124.067 122.820 0.159 0.000 1.883 166 A HA -0.187 4.133 4.320 0.001 0.000 0.217 166 A C 2.040 179.806 177.584 0.304 0.000 1.186 166 A CA 1.364 53.535 52.037 0.223 0.000 0.624 166 A CB -1.053 18.135 19.000 0.313 0.000 0.822 166 A HN 0.240 nan 8.150 nan 0.000 0.444 167 F N 0.760 120.739 119.950 0.049 0.000 2.269 167 F HA -0.170 4.358 4.527 0.001 0.000 0.301 167 F C 2.797 178.593 175.800 -0.007 0.000 1.082 167 F CA 1.010 59.024 58.000 0.024 0.000 1.360 167 F CB 0.053 39.066 39.000 0.022 0.000 1.041 167 F HN 0.406 nan 8.300 nan 0.000 0.512 168 S N -0.997 114.806 115.700 0.173 0.000 2.561 168 S HA -0.056 4.414 4.470 0.001 0.000 0.225 168 S C 1.191 175.812 174.600 0.034 0.000 0.977 168 S CA 0.499 58.744 58.200 0.075 0.000 0.926 168 S CB -0.126 63.105 63.200 0.052 0.000 0.769 168 S HN 0.195 nan 8.310 nan 0.000 0.533 169 E N 0.962 121.184 120.200 0.036 0.000 2.437 169 E HA 0.308 4.658 4.350 0.001 0.000 0.195 169 E C -0.827 175.751 176.600 -0.036 0.000 1.029 169 E CA -0.229 56.171 56.400 -0.001 0.000 0.948 169 E CB 0.137 29.840 29.700 0.005 0.000 1.082 169 E HN 0.366 nan 8.360 nan 0.000 0.456 170 L N 2.197 123.388 121.223 -0.052 0.000 2.361 170 L HA 0.069 4.409 4.340 0.001 0.000 0.278 170 L C 0.829 177.648 176.870 -0.086 0.000 1.113 170 L CA -0.005 54.775 54.840 -0.101 0.000 0.849 170 L CB 0.228 42.204 42.059 -0.138 0.000 1.155 170 L HN -0.029 nan 8.230 nan 0.000 0.452 174 S N 1.966 117.662 115.700 -0.007 0.000 2.563 174 S HA 0.039 4.509 4.470 0.001 0.000 0.284 174 S C 1.245 175.860 174.600 0.025 0.000 1.331 174 S CA 0.825 59.038 58.200 0.023 0.000 1.047 174 S CB 1.004 64.211 63.200 0.011 0.000 0.859 174 S HN 0.608 nan 8.310 nan 0.000 0.514 175 E N 2.547 122.773 120.200 0.043 0.000 2.447 175 E HA 0.141 4.491 4.350 0.001 0.000 0.195 175 E C 0.348 176.975 176.600 0.046 0.000 1.028 175 E CA 0.194 56.615 56.400 0.034 0.000 0.876 175 E CB 0.101 29.818 29.700 0.029 0.000 0.885 175 E HN 0.433 nan 8.360 nan 0.000 0.500 176 V N -1.144 118.814 119.914 0.074 0.000 3.001 176 V HA 0.657 4.777 4.120 0.001 0.000 0.314 176 V C -1.063 175.090 176.094 0.098 0.000 1.099 176 V CA -1.454 60.901 62.300 0.091 0.000 0.989 176 V CB 1.868 33.752 31.823 0.102 0.000 1.040 176 V HN 0.145 nan 8.190 nan 0.000 0.434 177 L N 2.234 123.520 121.223 0.105 0.000 2.381 177 L HA 0.631 4.971 4.340 0.001 0.000 0.274 177 L C -0.460 176.500 176.870 0.151 0.000 0.988 177 L CA -0.148 54.739 54.840 0.077 0.000 0.824 177 L CB 1.710 43.792 42.059 0.039 0.000 1.263 177 L HN 1.029 nan 8.230 nan 0.000 0.410 178 Q N 4.960 124.840 119.800 0.134 0.000 2.322 178 Q HA 0.611 4.951 4.340 0.001 0.000 0.265 178 Q C -1.490 174.591 176.000 0.135 0.000 0.985 178 Q CA -0.550 55.350 55.803 0.162 0.000 0.849 178 Q CB 1.420 30.317 28.738 0.264 0.000 1.274 178 Q HN 0.763 nan 8.270 nan 0.000 0.449 179 I N 2.919 123.602 120.570 0.188 0.000 2.412 179 I HA 0.432 4.603 4.170 0.001 0.000 0.296 179 I C -0.065 176.169 176.117 0.195 0.000 0.987 179 I CA -0.479 60.944 61.300 0.204 0.000 1.180 179 I CB 2.137 40.346 38.000 0.349 0.000 1.340 179 I HN 0.630 nan 8.210 nan 0.000 0.455 183 P HA 0.185 nan 4.420 nan 0.000 0.233 183 P C -0.319 177.235 177.300 0.422 0.000 1.167 183 P CA 0.668 64.007 63.100 0.398 0.000 0.770 183 P CB -0.174 31.650 31.700 0.206 0.000 0.837 184 D N 0.245 120.788 120.400 0.239 0.000 2.385 184 D HA 0.265 4.905 4.640 0.001 0.000 0.254 184 D C 0.283 176.434 176.300 -0.248 0.000 1.053 184 D CA -0.557 53.480 54.000 0.062 0.000 0.992 184 D CB 1.135 41.950 40.800 0.025 0.000 1.145 184 D HN -0.110 nan 8.370 nan 0.000 0.523 185 K N 1.126 121.258 120.400 -0.447 0.000 2.218 185 K HA 0.335 4.655 4.320 0.001 0.000 0.276 185 K C -1.944 174.477 176.600 -0.299 0.000 1.022 185 K CA -1.175 54.716 56.287 -0.660 0.000 0.946 185 K CB 0.356 32.554 32.500 -0.503 0.000 1.000 185 K HN 0.310 nan 8.250 nan 0.000 0.468 186 P HA 0.031 nan 4.420 nan 0.000 0.277 186 P C -0.244 176.920 177.300 -0.227 0.000 1.240 186 P CA -0.172 62.759 63.100 -0.282 0.000 0.798 186 P CB 0.494 32.119 31.700 -0.124 0.000 0.979 187 Y N 0.455 120.829 120.300 0.124 0.000 2.243 187 Y HA 0.104 4.654 4.550 0.001 0.000 0.293 187 Y C 1.205 177.368 175.900 0.439 0.000 1.124 187 Y CA 1.002 59.240 58.100 0.230 0.000 1.159 187 Y CB -0.200 38.234 38.460 -0.044 0.000 1.008 187 Y HN 0.248 nan 8.280 nan 0.000 0.527 188 F N 0.951 121.104 119.950 0.338 0.000 2.617 188 F HA 0.518 5.045 4.527 0.000 0.000 0.325 188 F C -0.770 175.189 175.800 0.266 0.000 1.179 188 F CA -1.933 56.254 58.000 0.313 0.000 0.965 188 F CB 1.131 40.340 39.000 0.348 0.000 1.232 188 F HN -0.167 nan 8.300 nan 0.000 0.461 189 R N 7.270 127.712 120.500 -0.097 0.000 2.532 189 R HA 0.647 4.987 4.340 0.001 0.000 0.297 189 R C -2.207 173.951 176.300 -0.237 0.000 0.984 189 R CA -0.698 55.289 56.100 -0.188 0.000 0.884 189 R CB 1.365 31.633 30.300 -0.053 0.000 1.182 189 R HN 0.577 nan 8.270 nan 0.000 0.442 190 L N 3.151 124.208 121.223 -0.277 0.000 2.296 190 L HA 0.505 4.846 4.340 0.001 0.000 0.286 190 L C -0.461 176.316 176.870 -0.154 0.000 1.023 190 L CA -0.426 54.280 54.840 -0.223 0.000 0.812 190 L CB 1.355 43.221 42.059 -0.322 0.000 1.223 190 L HN 0.702 nan 8.230 nan 0.000 0.421 191 S N 1.180 116.800 115.700 -0.133 0.000 2.536 191 S HA 0.836 5.307 4.470 0.001 0.000 0.287 191 S C 0.090 174.408 174.600 -0.470 0.000 1.101 191 S CA -0.696 57.332 58.200 -0.287 0.000 0.950 191 S CB 2.458 65.584 63.200 -0.124 0.000 1.056 191 S HN 0.712 nan 8.310 nan 0.000 0.481 192 T N -1.056 113.070 114.554 -0.713 0.000 2.927 192 T HA 0.825 5.175 4.350 0.001 0.000 0.286 192 T C -1.081 173.016 174.700 -1.005 0.000 1.040 192 T CA -0.716 61.040 62.100 -0.574 0.000 1.010 192 T CB 0.723 69.407 68.868 -0.306 0.000 1.177 192 T HN 0.371 nan 8.240 nan 0.000 0.546 193 F N 0.042 119.947 119.950 -0.075 0.000 2.766 193 F HA 0.551 5.078 4.527 0.001 0.000 0.355 193 F C 0.728 176.496 175.800 -0.052 0.000 1.434 193 F CA -0.904 57.056 58.000 -0.066 0.000 1.139 193 F CB 0.888 39.861 39.000 -0.044 0.000 1.816 193 F HN 1.043 nan 8.300 nan 0.000 0.600 194 G N -0.148 108.668 108.800 0.026 0.000 2.531 194 G HA2 0.192 4.152 3.960 0.001 0.000 0.281 194 G HA3 0.192 4.152 3.960 0.001 0.000 0.281 194 G C -0.112 174.797 174.900 0.016 0.000 1.382 194 G CA -0.897 44.213 45.100 0.016 0.000 1.045 194 G HN 0.243 nan 8.290 nan 0.000 0.533 195 N N 0.752 119.455 118.700 0.004 0.000 2.256 195 N HA 0.124 4.864 4.740 0.001 0.000 0.277 195 N C 1.017 176.526 175.510 -0.001 0.000 1.362 195 N CA 1.086 54.138 53.050 0.003 0.000 0.861 195 N CB 0.249 38.733 38.487 -0.004 0.000 1.136 195 N HN 1.006 nan 8.380 nan 0.000 0.492 196 A N 1.225 124.049 122.820 0.007 0.000 2.550 196 A HA -0.072 4.248 4.320 0.001 0.000 0.298 196 A C 0.804 178.386 177.584 -0.003 0.000 1.485 196 A CA 1.119 53.159 52.037 0.005 0.000 0.780 196 A CB -1.695 17.305 19.000 -0.000 0.000 1.045 196 A HN 0.959 nan 8.150 nan 0.000 0.423 197 G N -1.190 107.609 108.800 -0.002 0.000 2.552 197 G HA2 0.598 4.558 3.960 0.001 0.000 0.288 197 G HA3 0.598 4.558 3.960 0.001 0.000 0.288 197 G C -0.741 174.122 174.900 -0.061 0.000 1.358 197 G CA 0.620 45.700 45.100 -0.035 0.000 1.305 197 G HN 1.334 nan 8.290 nan 0.000 0.602 198 S N 1.029 116.677 115.700 -0.086 0.000 2.437 198 S HA 0.805 5.275 4.470 0.001 0.000 0.305 198 S C -0.085 174.265 174.600 -0.418 0.000 1.109 198 S CA -0.380 57.700 58.200 -0.201 0.000 1.099 198 S CB 1.506 64.703 63.200 -0.005 0.000 1.004 198 S HN 1.044 nan 8.310 nan 0.000 0.475 199 S N 3.107 118.392 115.700 -0.692 0.000 2.549 199 S HA 0.684 5.154 4.470 0.001 0.000 0.280 199 S C -1.780 172.284 174.600 -0.893 0.000 1.109 199 S CA -0.643 57.173 58.200 -0.639 0.000 0.905 199 S CB 0.801 63.781 63.200 -0.366 0.000 1.081 199 S HN 0.899 nan 8.310 nan 0.000 0.477 200 H N 1.222 120.174 119.070 -0.196 0.000 2.806 200 H HA 0.652 5.208 4.556 0.001 0.000 0.367 200 H C -1.346 173.879 175.328 -0.172 0.000 1.136 200 H CA -0.738 55.196 56.048 -0.189 0.000 1.178 200 H CB 1.636 31.312 29.762 -0.143 0.000 1.718 200 H HN 0.393 nan 8.280 nan 0.000 0.540 201 L N 2.804 123.987 121.223 -0.067 0.000 2.343 201 L HA 0.431 4.772 4.340 0.001 0.000 0.278 201 L C -1.247 175.521 176.870 -0.170 0.000 0.996 201 L CA -0.557 54.200 54.840 -0.138 0.000 0.831 201 L CB 1.041 43.029 42.059 -0.119 0.000 1.232 201 L HN 0.630 nan 8.230 nan 0.000 0.413 202 D N 4.427 124.687 120.400 -0.233 0.000 2.278 202 D HA 0.367 5.007 4.640 0.001 0.000 0.245 202 D C -1.293 174.832 176.300 -0.293 0.000 1.052 202 D CA 0.394 54.291 54.000 -0.173 0.000 0.834 202 D CB 1.281 42.020 40.800 -0.102 0.000 1.194 202 D HN 0.308 nan 8.370 nan 0.000 0.481 203 Y N 2.094 122.452 120.300 0.096 0.000 2.338 203 Y HA 0.291 4.841 4.550 0.000 0.000 0.328 203 Y C -1.918 174.106 175.900 0.207 0.000 0.965 203 Y CA -2.038 56.173 58.100 0.186 0.000 1.208 203 Y CB 1.935 40.609 38.460 0.358 0.000 1.132 203 Y HN 0.112 nan 8.280 nan 0.000 0.469 204 P HA 0.056 nan 4.420 nan 0.000 0.275 204 P C 0.095 177.358 177.300 -0.063 0.000 1.227 204 P CA -0.440 62.806 63.100 0.242 0.000 0.781 204 P CB 1.505 33.287 31.700 0.138 0.000 0.906 205 K N 2.142 122.174 120.400 -0.614 0.000 2.280 205 K HA -0.139 4.182 4.320 0.001 0.000 0.202 205 K C 0.695 176.944 176.600 -0.586 0.000 1.047 205 K CA 1.567 57.196 56.287 -1.097 0.000 0.942 205 K CB -0.407 30.823 32.500 -2.117 0.000 0.739 205 K HN 0.410 nan 8.250 nan 0.000 0.457 206 D N 0.771 120.943 120.400 -0.380 0.000 2.358 206 D HA -0.013 4.628 4.640 0.001 0.000 0.224 206 D C -0.163 176.080 176.300 -0.095 0.000 1.123 206 D CA -0.236 53.642 54.000 -0.203 0.000 0.833 206 D CB 0.313 41.020 40.800 -0.156 0.000 0.946 206 D HN 0.101 nan 8.370 nan 0.000 0.505 207 S N 0.293 115.955 115.700 -0.062 0.000 2.579 207 S HA -0.009 4.461 4.470 0.001 0.000 0.275 207 S C 0.742 175.349 174.600 0.012 0.000 1.345 207 S CA -0.267 57.940 58.200 0.013 0.000 1.031 207 S CB 1.244 64.502 63.200 0.097 0.000 0.892 207 S HN -0.070 nan 8.310 nan 0.000 0.529 208 D N 1.504 121.919 120.400 0.025 0.000 2.218 208 D HA 0.041 4.682 4.640 0.001 0.000 0.204 208 D C 0.544 176.861 176.300 0.029 0.000 0.976 208 D CA 0.833 54.845 54.000 0.020 0.000 0.853 208 D CB -0.085 40.728 40.800 0.021 0.000 0.939 208 D HN 0.250 nan 8.370 nan 0.000 0.481 212 A N 1.263 124.136 122.820 0.087 0.000 2.459 212 A HA 0.699 5.019 4.320 0.001 0.000 0.296 212 A C -2.031 175.684 177.584 0.219 0.000 1.039 212 A CA -0.425 51.713 52.037 0.168 0.000 0.698 212 A CB 1.237 20.338 19.000 0.169 0.000 1.261 212 A HN 0.127 nan 8.150 nan 0.000 0.405 213 F N 2.441 122.363 119.950 -0.047 0.000 2.612 213 F HA 0.656 5.184 4.527 0.001 0.000 0.332 213 F C -0.853 174.750 175.800 -0.327 0.000 1.167 213 F CA -0.385 57.544 58.000 -0.120 0.000 0.970 213 F CB 1.554 40.456 39.000 -0.163 0.000 1.234 213 F HN 0.648 nan 8.300 nan 0.000 0.453 214 H N 4.320 123.083 119.070 -0.511 0.000 2.439 214 H HA 0.378 4.934 4.556 0.001 0.000 0.228 214 H C -1.077 173.976 175.328 -0.457 0.000 1.423 214 H CA -0.520 55.292 56.048 -0.393 0.000 1.386 214 H CB 0.504 30.160 29.762 -0.176 0.000 1.641 214 H HN 0.507 nan 8.280 nan 0.000 0.508 215 C N 1.466 120.362 119.300 -0.674 0.000 2.264 215 C HA 0.341 4.801 4.460 0.001 0.000 0.324 215 C C 0.777 175.661 174.990 -0.175 0.000 1.267 215 C CA -0.858 57.929 59.018 -0.386 0.000 1.618 215 C CB 0.142 27.621 27.740 -0.436 0.000 2.278 215 C HN 0.742 nan 8.230 nan 0.000 0.499 216 N N 2.784 121.443 118.700 -0.068 0.000 2.401 216 N HA 0.177 4.918 4.740 0.001 0.000 0.264 216 N C -0.395 175.123 175.510 0.012 0.000 1.238 216 N CA 0.193 53.235 53.050 -0.014 0.000 0.889 216 N CB 0.479 38.964 38.487 -0.004 0.000 1.196 216 N HN 0.816 nan 8.380 nan 0.000 0.511 217 Q N -0.729 119.085 119.800 0.023 0.000 2.903 217 Q HA 0.102 4.442 4.340 0.001 0.000 0.277 217 Q C -1.688 174.347 176.000 0.057 0.000 0.933 217 Q CA -0.376 55.450 55.803 0.039 0.000 0.822 217 Q CB 0.861 29.617 28.738 0.030 0.000 1.693 217 Q HN -0.001 nan 8.270 nan 0.000 0.447 218 T N 3.134 117.724 114.554 0.061 0.000 2.728 218 T HA 0.374 4.724 4.350 0.001 0.000 0.296 218 T C -0.885 173.856 174.700 0.068 0.000 0.940 218 T CA -0.424 61.720 62.100 0.073 0.000 1.013 218 T CB 0.778 69.683 68.868 0.062 0.000 0.912 218 T HN 0.221 nan 8.240 nan 0.000 0.484 219 Q N 2.244 122.096 119.800 0.087 0.000 2.342 219 Q HA 0.590 4.931 4.340 0.001 0.000 0.267 219 Q C -1.010 175.049 176.000 0.098 0.000 1.038 219 Q CA -0.694 55.161 55.803 0.086 0.000 0.832 219 Q CB 2.756 31.555 28.738 0.102 0.000 1.323 219 Q HN 0.420 nan 8.270 nan 0.000 0.448 220 V N 3.097 123.053 119.914 0.070 0.000 2.445 220 V HA 0.371 4.492 4.120 0.001 0.000 0.283 220 V C -0.966 175.141 176.094 0.021 0.000 1.014 220 V CA -0.810 61.529 62.300 0.064 0.000 0.852 220 V CB 1.542 33.393 31.823 0.047 0.000 1.021 220 V HN 0.668 nan 8.190 nan 0.000 0.435 221 N N 3.339 122.047 118.700 0.014 0.000 2.319 221 N HA 0.758 5.498 4.740 0.001 0.000 0.305 221 N C -0.683 174.654 175.510 -0.288 0.000 1.103 221 N CA -0.927 52.026 53.050 -0.163 0.000 0.815 221 N CB 2.048 40.419 38.487 -0.193 0.000 1.288 221 N HN 0.523 nan 8.380 nan 0.000 0.493 222 R N 0.972 121.191 120.500 -0.468 0.000 2.664 222 R HA 0.583 4.923 4.340 0.001 0.000 0.286 222 R C -1.183 174.730 176.300 -0.645 0.000 0.967 222 R CA -0.702 55.188 56.100 -0.350 0.000 0.933 222 R CB 1.222 31.431 30.300 -0.152 0.000 1.146 222 R HN 0.539 nan 8.270 nan 0.000 0.468 223 Y N -0.024 120.280 120.300 0.007 0.000 2.534 223 Y HA 0.290 4.840 4.550 0.001 0.000 0.345 223 Y C -0.377 175.519 175.900 -0.008 0.000 1.031 223 Y CA -1.212 56.880 58.100 -0.014 0.000 1.022 223 Y CB 1.744 40.193 38.460 -0.018 0.000 1.292 223 Y HN 0.225 nan 8.280 nan 0.000 0.459 224 K N 2.399 122.885 120.400 0.143 0.000 2.378 224 K HA 0.075 4.396 4.320 0.001 0.000 0.288 224 K C 0.800 177.441 176.600 0.070 0.000 1.057 224 K CA -0.028 56.308 56.287 0.081 0.000 0.971 224 K CB 0.805 33.339 32.500 0.056 0.000 0.975 224 K HN 0.617 nan 8.250 nan 0.000 0.475 225 I N 3.374 123.973 120.570 0.048 0.000 2.248 225 I HA -0.352 3.818 4.170 0.001 0.000 0.248 225 I C 2.045 178.153 176.117 -0.015 0.000 1.107 225 I CA 1.879 63.184 61.300 0.010 0.000 1.373 225 I CB -0.204 37.792 38.000 -0.007 0.000 1.055 225 I HN 0.723 nan 8.210 nan 0.000 0.418 226 S N -0.334 115.363 115.700 -0.006 0.000 2.447 226 S HA -0.111 4.359 4.470 0.001 0.000 0.233 226 S C 1.965 176.546 174.600 -0.031 0.000 1.006 226 S CA 1.046 59.236 58.200 -0.017 0.000 0.957 226 S CB -0.906 62.294 63.200 -0.001 0.000 0.773 226 S HN 0.534 nan 8.310 nan 0.000 0.507 227 L N 0.180 121.394 121.223 -0.014 0.000 2.240 227 L HA 0.169 4.509 4.340 0.001 0.000 0.211 227 L C 2.253 179.075 176.870 -0.079 0.000 1.106 227 L CA 0.807 55.633 54.840 -0.023 0.000 0.793 227 L CB -0.385 41.690 42.059 0.027 0.000 0.927 227 L HN 0.333 nan 8.230 nan 0.000 0.446 228 L N -0.443 120.731 121.223 -0.081 0.000 2.477 228 L HA -0.059 4.281 4.340 0.001 0.000 0.220 228 L C 2.475 179.245 176.870 -0.167 0.000 1.106 228 L CA 0.277 55.040 54.840 -0.130 0.000 0.851 228 L CB -0.231 41.755 42.059 -0.122 0.000 0.994 228 L HN 0.232 nan 8.230 nan 0.000 0.462 229 K N 1.526 121.845 120.400 -0.134 0.000 2.044 229 K HA -0.175 4.145 4.320 0.001 0.000 0.210 229 K C -0.556 175.944 176.600 -0.166 0.000 1.049 229 K CA 1.708 57.922 56.287 -0.122 0.000 0.927 229 K CB -0.763 31.688 32.500 -0.082 0.000 0.713 229 K HN 0.176 nan 8.250 nan 0.000 0.443 230 P HA -0.128 nan 4.420 nan 0.000 0.225 230 P C 1.031 178.144 177.300 -0.313 0.000 1.148 230 P CA 1.380 64.333 63.100 -0.246 0.000 0.779 230 P CB -0.074 31.318 31.700 -0.514 0.000 0.780 231 S N -1.465 113.908 115.700 -0.545 0.000 2.547 231 S HA -0.076 4.394 4.470 0.001 0.000 0.235 231 S C 1.702 175.976 174.600 -0.543 0.000 0.980 231 S CA 1.218 58.828 58.200 -0.983 0.000 0.941 231 S CB -1.482 61.211 63.200 -0.845 0.000 0.763 231 S HN 0.092 nan 8.310 nan 0.000 0.532 232 T N 2.367 116.751 114.554 -0.284 0.000 2.821 232 T HA -0.009 4.341 4.350 0.001 0.000 0.267 232 T C 1.665 176.249 174.700 -0.194 0.000 1.046 232 T CA 1.447 63.447 62.100 -0.167 0.000 1.139 232 T CB -0.201 68.625 68.868 -0.070 0.000 0.871 232 T HN 0.582 nan 8.240 nan 0.000 0.454 233 K N 1.576 121.881 120.400 -0.158 0.000 2.020 233 K HA -0.070 4.251 4.320 0.001 0.000 0.212 233 K C 2.650 179.144 176.600 -0.177 0.000 1.050 233 K CA 1.478 57.707 56.287 -0.097 0.000 0.929 233 K CB -0.367 32.140 32.500 0.012 0.000 0.714 233 K HN 0.272 nan 8.250 nan 0.000 0.443 234 A N 1.462 124.096 122.820 -0.309 0.000 1.933 234 A HA -0.146 4.174 4.320 0.001 0.000 0.218 234 A C 2.159 179.358 177.584 -0.642 0.000 1.175 234 A CA 1.208 52.959 52.037 -0.478 0.000 0.628 234 A CB -0.564 18.024 19.000 -0.686 0.000 0.814 234 A HN 0.272 nan 8.150 nan 0.000 0.444 235 L N 0.204 120.994 121.223 -0.721 0.000 2.012 235 L HA -0.145 4.195 4.340 0.001 0.000 0.210 235 L C 2.331 179.092 176.870 -0.182 0.000 1.073 235 L CA 2.157 56.778 54.840 -0.365 0.000 0.748 235 L CB -0.631 41.309 42.059 -0.198 0.000 0.891 235 L HN 0.156 nan 8.230 nan 0.000 0.431 236 V N -0.229 119.588 119.914 -0.162 0.000 2.392 236 V HA -0.305 3.815 4.120 0.001 0.000 0.249 236 V C 2.462 178.508 176.094 -0.081 0.000 1.059 236 V CA 2.185 64.426 62.300 -0.099 0.000 1.051 236 V CB -0.692 31.086 31.823 -0.076 0.000 0.658 236 V HN 0.490 nan 8.190 nan 0.000 0.455 237 L N 0.264 121.431 121.223 -0.092 0.000 2.375 237 L HA 0.081 4.421 4.340 0.001 0.000 0.215 237 L C 1.593 178.431 176.870 -0.054 0.000 1.108 237 L CA 0.373 55.173 54.840 -0.066 0.000 0.830 237 L CB -0.401 41.621 42.059 -0.062 0.000 0.959 237 L HN 0.446 nan 8.230 nan 0.000 0.457 238 S N -0.656 115.016 115.700 -0.046 0.000 2.634 238 S HA 0.095 4.565 4.470 0.001 0.000 0.261 238 S C 0.862 175.458 174.600 -0.006 0.000 1.271 238 S CA -0.280 57.925 58.200 0.008 0.000 0.985 238 S CB 1.359 64.644 63.200 0.141 0.000 0.968 238 S HN 0.352 nan 8.310 nan 0.000 0.568 239 C N -1.694 117.604 119.300 -0.002 0.000 3.757 239 C HA 0.597 5.058 4.460 0.001 0.000 0.358 239 C C 0.148 175.133 174.990 -0.009 0.000 1.484 239 C CA -0.665 58.343 59.018 -0.016 0.000 1.862 239 C CB -1.353 26.370 27.740 -0.027 0.000 2.654 239 C HN 0.804 nan 8.230 nan 0.000 0.699 240 K N 0.179 120.586 120.400 0.012 0.000 2.551 240 K HA 0.710 5.031 4.320 0.001 0.000 0.269 240 K C -1.998 174.603 176.600 0.001 0.000 0.949 240 K CA -0.345 55.943 56.287 0.001 0.000 0.849 240 K CB 2.832 35.340 32.500 0.013 0.000 1.411 240 K HN -0.034 nan 8.250 nan 0.000 0.432 241 V N 1.433 121.300 119.914 -0.078 0.000 2.817 241 V HA 0.489 4.609 4.120 0.001 0.000 0.303 241 V C -1.512 174.449 176.094 -0.223 0.000 1.151 241 V CA -0.316 61.852 62.300 -0.219 0.000 0.929 241 V CB 1.981 33.632 31.823 -0.286 0.000 1.030 241 V HN 0.880 nan 8.190 nan 0.000 0.427 242 S N 7.337 122.883 115.700 -0.256 0.000 2.501 242 S HA 0.814 5.284 4.470 0.001 0.000 0.301 242 S C -0.763 173.676 174.600 -0.268 0.000 1.096 242 S CA -0.699 57.374 58.200 -0.212 0.000 1.063 242 S CB 1.542 64.648 63.200 -0.158 0.000 1.042 242 S HN 0.690 nan 8.310 nan 0.000 0.494 243 I N 2.741 123.169 120.570 -0.237 0.000 2.406 243 I HA 0.539 4.709 4.170 0.001 0.000 0.290 243 I C 0.017 176.048 176.117 -0.144 0.000 0.999 243 I CA -0.675 60.494 61.300 -0.219 0.000 1.124 243 I CB 1.692 39.548 38.000 -0.240 0.000 1.289 243 I HN 0.602 nan 8.210 nan 0.000 0.441 244 R N 3.426 123.856 120.500 -0.116 0.000 2.673 244 R HA 0.664 5.004 4.340 0.001 0.000 0.281 244 R C -1.005 175.455 176.300 0.266 0.000 0.991 244 R CA -0.816 55.317 56.100 0.055 0.000 0.896 244 R CB 2.656 33.014 30.300 0.096 0.000 1.201 244 R HN 0.684 nan 8.270 nan 0.000 0.457 245 T N -1.658 113.145 114.554 0.415 0.000 2.893 245 T HA 0.495 4.846 4.350 0.001 0.000 0.291 245 T C -0.570 174.344 174.700 0.357 0.000 1.028 245 T CA -1.019 61.391 62.100 0.515 0.000 0.995 245 T CB 1.868 70.933 68.868 0.329 0.000 1.051 245 T HN 0.594 nan 8.240 nan 0.000 0.470 246 D N 0.236 120.736 120.400 0.167 0.000 2.592 246 D HA 0.271 4.911 4.640 0.001 0.000 0.259 246 D C 1.009 177.310 176.300 0.002 0.000 1.144 246 D CA -0.930 52.992 54.000 -0.129 0.000 1.080 246 D CB 0.236 40.685 40.800 -0.585 0.000 1.225 246 D HN 0.530 nan 8.370 nan 0.000 0.619 247 N N -0.489 118.185 118.700 -0.043 0.000 2.364 247 N HA -0.190 4.551 4.740 0.001 0.000 0.183 247 N C 1.257 176.799 175.510 0.053 0.000 1.022 247 N CA 0.955 54.007 53.050 0.004 0.000 0.883 247 N CB -0.271 38.202 38.487 -0.024 0.000 0.965 247 N HN 0.296 nan 8.380 nan 0.000 0.438 248 R N -1.099 119.460 120.500 0.098 0.000 2.240 248 R HA 0.174 4.514 4.340 0.001 0.000 0.203 248 R C 1.046 177.514 176.300 0.281 0.000 1.011 248 R CA 0.707 56.946 56.100 0.230 0.000 1.007 248 R CB 0.005 30.517 30.300 0.353 0.000 0.911 248 R HN 0.466 nan 8.270 nan 0.000 0.468 249 G N -0.148 108.804 108.800 0.254 0.000 2.179 249 G HA2 -0.255 3.705 3.960 0.001 0.000 0.220 249 G HA3 -0.255 3.705 3.960 0.001 0.000 0.220 249 G C 0.098 175.161 174.900 0.271 0.000 0.990 249 G CA -0.601 44.606 45.100 0.178 0.000 0.646 249 G HN 0.171 nan 8.290 nan 0.000 0.517 250 F N -0.025 120.071 119.950 0.244 0.000 2.506 250 F HA 0.560 5.087 4.527 0.001 0.000 0.351 250 F C 0.765 176.855 175.800 0.482 0.000 1.136 250 F CA -0.472 57.738 58.000 0.349 0.000 1.298 250 F CB 0.838 40.016 39.000 0.297 0.000 1.145 250 F HN 0.145 nan 8.300 nan 0.000 0.593 251 L N 2.598 124.075 121.223 0.423 0.000 2.317 251 L HA 0.523 4.864 4.340 0.001 0.000 0.281 251 L C -0.413 176.443 176.870 -0.024 0.000 1.024 251 L CA -0.028 54.889 54.840 0.127 0.000 0.810 251 L CB 1.630 43.449 42.059 -0.400 0.000 1.240 251 L HN 0.473 nan 8.230 nan 0.000 0.427 252 S N 4.913 120.429 115.700 -0.307 0.000 2.605 252 S HA 0.781 5.251 4.470 0.001 0.000 0.308 252 S C -1.451 172.874 174.600 -0.459 0.000 1.113 252 S CA -0.545 57.290 58.200 -0.609 0.000 1.049 252 S CB 0.658 63.011 63.200 -1.411 0.000 1.001 252 S HN 0.471 nan 8.310 nan 0.000 0.480 253 L N 4.647 125.617 121.223 -0.422 0.000 2.349 253 L HA 0.549 4.890 4.340 0.001 0.000 0.278 253 L C -0.420 176.173 176.870 -0.463 0.000 0.996 253 L CA 0.022 54.608 54.840 -0.423 0.000 0.825 253 L CB 1.678 43.555 42.059 -0.304 0.000 1.243 253 L HN 0.722 nan 8.230 nan 0.000 0.412 254 Q N 3.483 122.976 119.800 -0.511 0.000 2.341 254 Q HA 0.535 4.875 4.340 0.001 0.000 0.268 254 Q C -1.323 174.481 176.000 -0.326 0.000 1.013 254 Q CA -0.502 55.121 55.803 -0.300 0.000 0.798 254 Q CB 2.060 30.675 28.738 -0.205 0.000 1.253 254 Q HN 0.412 nan 8.270 nan 0.000 0.457 258 R N 4.323 124.748 120.500 -0.125 0.000 2.229 258 R HA 0.425 4.766 4.340 0.001 0.000 0.332 258 R C -0.114 176.129 176.300 -0.095 0.000 0.989 258 R CA -0.493 55.538 56.100 -0.116 0.000 0.842 258 R CB 0.897 31.144 30.300 -0.088 0.000 1.119 258 R HN 0.741 nan 8.270 nan 0.000 0.456 259 N N 2.313 120.951 118.700 -0.104 0.000 2.285 259 N HA -0.071 4.669 4.740 0.001 0.000 0.262 259 N C 0.217 175.684 175.510 -0.071 0.000 1.299 259 N CA -0.055 52.941 53.050 -0.090 0.000 0.930 259 N CB 0.381 38.802 38.487 -0.110 0.000 1.157 259 N HN 0.565 nan 8.380 nan 0.000 0.532 260 E N -1.543 118.620 120.200 -0.062 0.000 2.265 260 E HA -0.122 4.228 4.350 0.001 0.000 0.196 260 E C -0.251 176.321 176.600 -0.046 0.000 0.996 260 E CA 0.966 57.337 56.400 -0.048 0.000 0.832 260 E CB -0.218 29.459 29.700 -0.039 0.000 0.756 260 E HN 0.555 nan 8.360 nan 0.000 0.491 261 D N -0.209 120.158 120.400 -0.056 0.000 2.460 261 D HA 0.104 4.745 4.640 0.001 0.000 0.229 261 D C 1.081 177.350 176.300 -0.051 0.000 1.170 261 D CA 0.372 54.343 54.000 -0.050 0.000 0.827 261 D CB 0.587 41.355 40.800 -0.054 0.000 0.973 261 D HN 0.255 nan 8.370 nan 0.000 0.496 262 G N 1.172 109.940 108.800 -0.053 0.000 2.228 262 G HA2 -0.358 3.602 3.960 0.001 0.000 0.270 262 G HA3 -0.358 3.602 3.960 0.001 0.000 0.270 262 G C 0.485 175.346 174.900 -0.065 0.000 0.976 262 G CA 0.335 45.403 45.100 -0.053 0.000 0.636 262 G HN 0.421 nan 8.290 nan 0.000 0.542 263 Q N -0.012 119.742 119.800 -0.077 0.000 2.394 263 Q HA 0.523 4.864 4.340 0.001 0.000 0.248 263 Q C 0.380 176.306 176.000 -0.123 0.000 0.992 263 Q CA -0.151 55.598 55.803 -0.090 0.000 0.888 263 Q CB 0.954 29.631 28.738 -0.101 0.000 1.257 263 Q HN 0.321 nan 8.270 nan 0.000 0.462 264 I N 1.030 121.517 120.570 -0.139 0.000 2.412 264 I HA 0.338 4.508 4.170 0.001 0.000 0.296 264 I C -0.309 175.624 176.117 -0.306 0.000 0.987 264 I CA -0.516 60.639 61.300 -0.243 0.000 1.180 264 I CB 1.072 38.912 38.000 -0.267 0.000 1.340 264 I HN 0.677 nan 8.210 nan 0.000 0.455 265 C N 5.530 124.583 119.300 -0.411 0.000 2.898 265 C HA 0.679 5.140 4.460 0.001 0.000 0.304 265 C C -0.393 174.317 174.990 -0.467 0.000 1.237 265 C CA -0.571 58.260 59.018 -0.310 0.000 1.529 265 C CB 1.935 29.584 27.740 -0.152 0.000 2.021 265 C HN 0.551 nan 8.230 nan 0.000 0.474 266 F N 1.091 121.102 119.950 0.101 0.000 2.522 266 F HA 0.748 5.276 4.527 0.000 0.000 0.324 266 F C 0.079 175.965 175.800 0.143 0.000 1.077 266 F CA -0.748 57.321 58.000 0.115 0.000 0.944 266 F CB 1.399 40.458 39.000 0.099 0.000 1.175 266 F HN 0.151 nan 8.300 nan 0.000 0.468 267 V N 1.568 121.704 119.914 0.371 0.000 2.735 267 V HA 0.450 4.570 4.120 0.001 0.000 0.310 267 V C -0.811 175.485 176.094 0.337 0.000 1.061 267 V CA -0.874 61.621 62.300 0.324 0.000 0.913 267 V CB 2.091 34.104 31.823 0.315 0.000 1.005 267 V HN 0.721 nan 8.190 nan 0.000 0.428 268 E N 2.896 123.209 120.200 0.189 0.000 2.234 268 E HA 0.504 4.854 4.350 0.001 0.000 0.266 268 E C -1.920 174.593 176.600 -0.146 0.000 0.877 268 E CA -0.585 55.796 56.400 -0.031 0.000 0.758 268 E CB 2.679 32.261 29.700 -0.197 0.000 1.170 268 E HN 0.631 nan 8.360 nan 0.000 0.415 269 Y N 1.634 121.738 120.300 -0.326 0.000 2.341 269 Y HA 0.350 4.900 4.550 0.001 0.000 0.338 269 Y C -0.965 174.614 175.900 -0.534 0.000 0.965 269 Y CA -0.729 57.215 58.100 -0.260 0.000 1.108 269 Y CB 1.184 39.621 38.460 -0.039 0.000 1.180 269 Y HN 0.469 nan 8.280 nan 0.000 0.458 270 Y N 2.096 122.379 120.300 -0.029 0.000 2.393 270 Y HA 0.589 5.139 4.550 0.001 0.000 0.341 270 Y C -0.411 175.331 175.900 -0.262 0.000 0.988 270 Y CA -1.393 56.565 58.100 -0.238 0.000 1.078 270 Y CB 1.888 40.047 38.460 -0.502 0.000 1.203 270 Y HN 0.573 nan 8.280 nan 0.000 0.453 271 C N 3.988 123.249 119.300 -0.064 0.000 2.608 271 C HA 0.679 5.139 4.460 0.001 0.000 0.325 271 C C 0.051 175.002 174.990 -0.065 0.000 1.147 271 C CA -1.063 57.914 59.018 -0.068 0.000 1.359 271 C CB -0.976 26.697 27.740 -0.111 0.000 1.912 271 C HN 1.114 nan 8.230 nan 0.000 0.466 272 C N 6.729 125.948 119.300 -0.135 0.000 2.604 272 C HA 0.724 5.184 4.460 0.001 0.000 0.396 272 C C -1.823 173.033 174.990 -0.224 0.000 1.282 272 C CA -1.062 57.602 59.018 -0.590 0.000 2.292 272 C CB 0.148 27.692 27.740 -0.327 0.000 2.633 272 C HN 0.817 nan 8.230 nan 0.000 0.620 273 P HA 0.244 nan 4.420 nan 0.000 0.274 273 P C -1.122 176.063 177.300 -0.192 0.000 1.256 273 P CA 0.223 63.161 63.100 -0.270 0.000 0.795 273 P CB 0.634 32.114 31.700 -0.366 0.000 1.038 274 D N -0.153 120.121 120.400 -0.210 0.000 2.193 274 D HA 0.282 4.922 4.640 0.001 0.000 0.244 274 D C -0.502 175.731 176.300 -0.112 0.000 1.064 274 D CA -0.147 53.787 54.000 -0.109 0.000 0.845 274 D CB 0.859 41.619 40.800 -0.067 0.000 1.148 274 D HN 0.235 nan 8.370 nan 0.000 0.464 275 E N 0.000 120.159 120.200 -0.069 0.000 2.725 275 E HA 0.000 4.350 4.350 0.001 0.000 0.291 275 E CA 0.000 56.366 56.400 -0.057 0.000 0.976 275 E CB 0.000 29.671 29.700 -0.048 0.000 0.812 275 E HN 0.000 nan 8.360 nan 0.000 0.440