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 3dod_1_B DATA FIRST_RESID 4 DATA SEQUENCE DLIEKSKKHL WLPFTQMKDY DENPLIIESG TGIKVKDING KEYYDGFSSV DATA SEQUENCE WLNVHGHRKK ELDDAIKKQL GKIAHSTLLG MTNVPATQLA ETLIDISPKK DATA SEQUENCE LTRVFYSDSG AEAMEIALKM AFQYWKNIGK PEKQKFIAMK XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXS YKAPIPYVYR SESGDPDECR DQCLRELAQL DATA SEQUENCE LEEHHEEIAA LSIESMVQGA SGMIVMPEGY LAGVRELCTT YDVLMIVDEV DATA SEQUENCE ATGFGRTGKM FACEHENVQP DLMAAGKGIT GGYLPIAVTF ATEDIYKAFY DATA SEQUENCE DDYENLKTFF HGHSYTGNQL GCAVALENLA LFESENIVEQ VAEKSKKLHF DATA SEQUENCE LLQDLHALPH VGDIRQLGFM CGAELVRSKE TKEPYPADRR IGYKVSLKMR DATA SEQUENCE ELGMLTRPLG DVIAFLPPLA STAEELSEMV AIMKQAIHEV TSLED 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 4 D HA 0.000 nan 4.640 nan 0.000 0.175 4 D C 0.000 176.316 176.300 0.026 0.000 2.045 4 D CA 0.000 54.010 54.000 0.016 0.000 0.868 4 D CB 0.000 40.807 40.800 0.012 0.000 0.688 5 L N 0.986 122.228 121.223 0.032 0.000 2.362 5 L HA 0.133 4.472 4.340 -0.002 0.000 0.219 5 L C 1.656 178.561 176.870 0.058 0.000 1.134 5 L CA 1.365 56.231 54.840 0.044 0.000 0.807 5 L CB -0.269 41.816 42.059 0.043 0.000 0.927 5 L HN 0.082 nan 8.230 nan 0.000 0.447 6 I N -0.966 119.632 120.570 0.047 0.000 2.193 6 I HA -0.160 4.008 4.170 -0.002 0.000 0.240 6 I C 2.168 178.312 176.117 0.046 0.000 1.084 6 I CA 0.785 62.114 61.300 0.050 0.000 1.365 6 I CB -0.393 37.616 38.000 0.015 0.000 1.064 6 I HN 0.210 nan 8.210 nan 0.000 0.410 7 E N 1.245 121.458 120.200 0.021 0.000 2.204 7 E HA -0.170 4.178 4.350 -0.002 0.000 0.194 7 E C 2.025 178.628 176.600 0.006 0.000 0.989 7 E CA 0.945 57.350 56.400 0.007 0.000 0.824 7 E CB -0.208 29.488 29.700 -0.005 0.000 0.756 7 E HN 0.471 nan 8.360 nan 0.000 0.477 8 K N 0.871 121.285 120.400 0.024 0.000 2.057 8 K HA -0.093 4.226 4.320 -0.002 0.000 0.206 8 K C 2.351 178.974 176.600 0.039 0.000 1.050 8 K CA 1.487 57.792 56.287 0.030 0.000 0.935 8 K CB -0.160 32.383 32.500 0.071 0.000 0.715 8 K HN 0.113 nan 8.250 nan 0.000 0.439 9 S N 1.519 117.270 115.700 0.086 0.000 2.402 9 S HA -0.181 4.287 4.470 -0.002 0.000 0.233 9 S C 1.621 176.296 174.600 0.124 0.000 1.030 9 S CA 1.227 59.500 58.200 0.122 0.000 1.003 9 S CB -0.258 63.068 63.200 0.210 0.000 0.813 9 S HN 0.246 nan 8.310 nan 0.000 0.477 10 K N 0.521 120.995 120.400 0.123 0.000 2.432 10 K HA 0.139 4.458 4.320 -0.002 0.000 0.196 10 K C 1.907 178.486 176.600 -0.035 0.000 1.038 10 K CA 0.763 57.114 56.287 0.105 0.000 0.986 10 K CB -0.023 32.518 32.500 0.068 0.000 0.782 10 K HN 0.274 nan 8.250 nan 0.000 0.485 11 K N -0.425 119.891 120.400 -0.141 0.000 2.276 11 K HA 0.052 4.371 4.320 -0.002 0.000 0.198 11 K C 1.159 177.473 176.600 -0.476 0.000 1.052 11 K CA 0.817 56.881 56.287 -0.372 0.000 0.984 11 K CB 0.491 32.647 32.500 -0.572 0.000 0.836 11 K HN 0.114 nan 8.250 nan 0.000 0.490 12 H N -1.374 117.705 119.070 0.015 0.000 3.233 12 H HA 0.290 4.844 4.556 -0.002 0.000 0.263 12 H C -0.371 174.973 175.328 0.026 0.000 1.168 12 H CA -0.160 55.898 56.048 0.017 0.000 1.159 12 H CB 0.612 30.384 29.762 0.016 0.000 1.593 12 H HN 0.000 nan 8.280 nan 0.000 0.580 13 L N 0.258 121.536 121.223 0.092 0.000 2.344 13 L HA 0.276 4.614 4.340 -0.002 0.000 0.272 13 L C -0.708 176.229 176.870 0.111 0.000 1.035 13 L CA -0.698 54.181 54.840 0.065 0.000 0.807 13 L CB 1.885 43.920 42.059 -0.041 0.000 1.237 13 L HN 0.084 nan 8.230 nan 0.000 0.442 14 W N 4.045 125.291 121.300 -0.090 0.000 2.631 14 W HA 0.484 5.143 4.660 -0.002 0.000 0.321 14 W C -1.741 174.704 176.519 -0.123 0.000 1.004 14 W CA -1.134 56.154 57.345 -0.095 0.000 1.291 14 W CB 0.863 30.283 29.460 -0.067 0.000 1.300 14 W HN 0.225 nan 8.180 nan 0.000 0.422 15 L N 7.827 129.186 121.223 0.227 0.000 2.379 15 L HA 0.481 4.820 4.340 -0.002 0.000 0.269 15 L C -1.409 175.473 176.870 0.021 0.000 1.084 15 L CA -1.886 52.975 54.840 0.034 0.000 0.802 15 L CB 0.907 42.927 42.059 -0.066 0.000 1.175 15 L HN 0.219 nan 8.230 nan 0.000 0.448 16 P HA 0.108 nan 4.420 nan 0.000 0.276 16 P C -0.353 176.947 177.300 -0.000 0.000 1.230 16 P CA -0.175 62.816 63.100 -0.182 0.000 0.776 16 P CB 0.477 32.088 31.700 -0.147 0.000 0.888 17 F N -1.391 118.544 119.950 -0.025 0.000 3.084 17 F HA -0.211 4.315 4.527 -0.002 0.000 0.286 17 F C 0.794 176.602 175.800 0.013 0.000 0.855 17 F CA 1.711 59.704 58.000 -0.011 0.000 1.091 17 F CB -2.693 36.287 39.000 -0.034 0.000 1.177 17 F HN 0.486 nan 8.300 nan 0.000 0.542 18 T N -1.750 112.898 114.554 0.157 0.000 2.916 18 T HA 0.556 4.904 4.350 -0.002 0.000 0.298 18 T C -0.739 174.024 174.700 0.105 0.000 1.031 18 T CA -0.844 61.329 62.100 0.121 0.000 0.993 18 T CB 1.980 70.918 68.868 0.118 0.000 1.045 18 T HN 0.094 nan 8.240 nan 0.000 0.454 19 Q N 4.265 124.095 119.800 0.050 0.000 2.286 19 Q HA 0.246 4.585 4.340 -0.002 0.000 0.265 19 Q C 0.994 177.022 176.000 0.046 0.000 1.080 19 Q CA -0.276 55.544 55.803 0.028 0.000 0.906 19 Q CB 0.504 29.229 28.738 -0.023 0.000 1.227 19 Q HN 0.726 nan 8.270 nan 0.000 0.409 20 M N 3.237 122.853 119.600 0.026 0.000 2.358 20 M HA -0.130 4.349 4.480 -0.002 0.000 0.264 20 M C 1.327 177.672 176.300 0.075 0.000 1.064 20 M CA 1.349 56.680 55.300 0.052 0.000 1.093 20 M CB -0.616 31.940 32.600 -0.073 0.000 1.401 20 M HN 0.684 nan 8.290 nan 0.000 0.440 21 K N 0.427 120.838 120.400 0.018 0.000 2.097 21 K HA -0.179 4.139 4.320 -0.002 0.000 0.206 21 K C 1.354 177.977 176.600 0.037 0.000 1.049 21 K CA 1.393 57.688 56.287 0.014 0.000 0.933 21 K CB 0.124 32.618 32.500 -0.010 0.000 0.717 21 K HN 0.192 nan 8.250 nan 0.000 0.442 22 D N -0.383 120.044 120.400 0.045 0.000 2.117 22 D HA -0.187 4.452 4.640 -0.002 0.000 0.197 22 D C 1.671 178.047 176.300 0.126 0.000 0.987 22 D CA 0.993 55.037 54.000 0.074 0.000 0.829 22 D CB -0.296 40.485 40.800 -0.032 0.000 0.961 22 D HN 0.278 nan 8.370 nan 0.000 0.460 23 Y N 2.009 122.333 120.300 0.040 0.000 2.145 23 Y HA -0.199 4.350 4.550 -0.002 0.000 0.286 23 Y C 1.691 177.609 175.900 0.031 0.000 1.145 23 Y CA 1.660 59.788 58.100 0.047 0.000 1.148 23 Y CB -0.176 38.305 38.460 0.034 0.000 0.981 23 Y HN -0.180 nan 8.280 nan 0.000 0.507 24 D N 0.055 120.433 120.400 -0.037 0.000 2.149 24 D HA -0.160 4.479 4.640 -0.002 0.000 0.198 24 D C 2.008 178.211 176.300 -0.161 0.000 0.990 24 D CA 1.459 55.386 54.000 -0.122 0.000 0.839 24 D CB -0.147 40.648 40.800 -0.008 0.000 0.948 24 D HN 0.449 nan 8.370 nan 0.000 0.460 25 E N 0.165 120.311 120.200 -0.089 0.000 2.152 25 E HA 0.001 4.350 4.350 -0.002 0.000 0.192 25 E C 0.298 176.847 176.600 -0.087 0.000 0.983 25 E CA 0.588 56.951 56.400 -0.061 0.000 0.818 25 E CB 0.099 29.798 29.700 -0.002 0.000 0.758 25 E HN 0.254 nan 8.360 nan 0.000 0.467 26 N N 1.107 119.735 118.700 -0.119 0.000 2.752 26 N HA 0.182 4.921 4.740 -0.002 0.000 0.260 26 N C -2.683 172.681 175.510 -0.243 0.000 1.562 26 N CA -0.940 52.036 53.050 -0.124 0.000 0.788 26 N CB 1.975 40.440 38.487 -0.036 0.000 1.192 26 N HN -0.001 nan 8.380 nan 0.000 0.503 27 P HA 0.224 nan 4.420 nan 0.000 0.275 27 P C -0.547 176.648 177.300 -0.174 0.000 1.228 27 P CA -0.507 62.227 63.100 -0.610 0.000 0.786 27 P CB 1.396 32.766 31.700 -0.549 0.000 0.927 28 L N 3.488 124.725 121.223 0.023 0.000 2.470 28 L HA 0.537 4.875 4.340 -0.002 0.000 0.268 28 L C -1.297 175.650 176.870 0.130 0.000 0.964 28 L CA -0.543 54.333 54.840 0.059 0.000 0.839 28 L CB 1.435 43.491 42.059 -0.006 0.000 1.276 28 L HN 0.251 nan 8.230 nan 0.000 0.403 29 I N 6.216 126.836 120.570 0.084 0.000 2.468 29 I HA 0.379 4.547 4.170 -0.002 0.000 0.284 29 I C -0.727 175.419 176.117 0.049 0.000 1.038 29 I CA -0.697 60.652 61.300 0.082 0.000 1.083 29 I CB 1.727 39.780 38.000 0.089 0.000 1.223 29 I HN 0.371 nan 8.210 nan 0.000 0.443 30 I N 5.354 125.941 120.570 0.028 0.000 2.428 30 I HA 0.160 4.329 4.170 -0.002 0.000 0.289 30 I C 1.112 177.231 176.117 0.004 0.000 1.019 30 I CA 0.417 61.724 61.300 0.012 0.000 1.351 30 I CB 1.321 39.311 38.000 -0.017 0.000 1.412 30 I HN 0.776 nan 8.210 nan 0.000 0.513 31 E N 3.464 123.666 120.200 0.004 0.000 2.332 31 E HA 0.073 4.422 4.350 -0.002 0.000 0.202 31 E C 0.020 176.607 176.600 -0.021 0.000 0.877 31 E CA 0.235 56.634 56.400 -0.002 0.000 0.979 31 E CB 0.718 30.425 29.700 0.011 0.000 0.969 31 E HN 0.767 nan 8.360 nan 0.000 0.495 32 S N -1.578 114.102 115.700 -0.032 0.000 2.672 32 S HA 0.764 5.232 4.470 -0.002 0.000 0.271 32 S C -0.324 174.225 174.600 -0.085 0.000 1.171 32 S CA -0.539 57.632 58.200 -0.049 0.000 0.817 32 S CB 1.628 64.816 63.200 -0.020 0.000 1.150 32 S HN 0.160 nan 8.310 nan 0.000 0.478 33 G N -0.779 107.973 108.800 -0.080 0.000 2.696 33 G HA2 0.679 4.637 3.960 -0.002 0.000 0.295 33 G HA3 0.679 4.637 3.960 -0.002 0.000 0.295 33 G C -1.495 173.443 174.900 0.064 0.000 1.398 33 G CA -0.424 44.625 45.100 -0.085 0.000 0.920 33 G HN 0.981 nan 8.290 nan 0.000 0.492 34 T N -0.543 114.077 114.554 0.110 0.000 3.172 34 T HA 0.618 4.967 4.350 -0.002 0.000 0.320 34 T C 0.807 175.593 174.700 0.143 0.000 1.085 34 T CA 1.395 63.568 62.100 0.123 0.000 1.052 34 T CB 0.554 69.462 68.868 0.066 0.000 1.107 34 T HN 2.515 nan 8.240 nan 0.000 0.458 35 G N 3.994 112.886 108.800 0.153 0.000 2.582 35 G HA2 -0.259 3.700 3.960 -0.002 0.000 0.288 35 G HA3 -0.259 3.700 3.960 -0.002 0.000 0.288 35 G C 0.858 175.877 174.900 0.199 0.000 1.247 35 G CA 0.548 45.734 45.100 0.145 0.000 0.972 35 G HN 1.718 nan 8.290 nan 0.000 0.557 36 I N -1.260 119.423 120.570 0.189 0.000 3.749 36 I HA 0.493 4.662 4.170 -0.002 0.000 0.314 36 I C 0.481 176.755 176.117 0.263 0.000 1.278 36 I CA 0.161 61.607 61.300 0.243 0.000 1.158 36 I CB -0.341 37.803 38.000 0.241 0.000 1.018 36 I HN 0.188 nan 8.210 nan 0.000 0.435 37 K N 1.898 122.412 120.400 0.191 0.000 2.259 37 K HA 0.621 4.939 4.320 -0.002 0.000 0.252 37 K C -0.546 176.111 176.600 0.095 0.000 0.936 37 K CA -0.863 55.482 56.287 0.097 0.000 0.810 37 K CB 3.116 35.576 32.500 -0.066 0.000 1.143 37 K HN 0.167 nan 8.250 nan 0.000 0.427 38 V N -0.920 119.046 119.914 0.086 0.000 2.732 38 V HA 0.569 4.688 4.120 -0.002 0.000 0.310 38 V C -0.567 175.593 176.094 0.111 0.000 1.053 38 V CA -0.861 61.445 62.300 0.009 0.000 0.957 38 V CB 1.605 33.398 31.823 -0.049 0.000 1.018 38 V HN 0.708 nan 8.190 nan 0.000 0.452 39 K N 1.960 122.398 120.400 0.062 0.000 2.270 39 K HA 0.459 4.777 4.320 -0.002 0.000 0.255 39 K C -0.866 175.801 176.600 0.111 0.000 0.936 39 K CA -0.551 55.790 56.287 0.091 0.000 0.809 39 K CB 1.656 34.169 32.500 0.022 0.000 1.131 39 K HN 1.077 nan 8.250 nan 0.000 0.427 40 D N 2.759 123.270 120.400 0.185 0.000 2.478 40 D HA 0.017 4.656 4.640 -0.002 0.000 0.269 40 D C 1.360 177.707 176.300 0.078 0.000 1.232 40 D CA -0.398 53.690 54.000 0.146 0.000 1.059 40 D CB 0.357 41.294 40.800 0.229 0.000 1.104 40 D HN 0.581 nan 8.370 nan 0.000 0.566 41 I N -3.055 117.552 120.570 0.063 0.000 3.001 41 I HA 0.005 4.174 4.170 -0.002 0.000 0.268 41 I C 0.731 176.867 176.117 0.031 0.000 1.267 41 I CA 0.591 61.915 61.300 0.039 0.000 1.472 41 I CB -0.713 37.309 38.000 0.036 0.000 1.089 41 I HN 0.185 nan 8.210 nan 0.000 0.468 42 N N 1.109 119.832 118.700 0.038 0.000 2.412 42 N HA 0.191 4.930 4.740 -0.002 0.000 0.184 42 N C 1.318 176.832 175.510 0.007 0.000 1.101 42 N CA 0.627 53.689 53.050 0.021 0.000 0.881 42 N CB 0.516 39.017 38.487 0.023 0.000 0.969 42 N HN 0.612 nan 8.380 nan 0.000 0.459 43 G N 1.502 110.309 108.800 0.011 0.000 2.176 43 G HA2 -0.314 3.645 3.960 -0.002 0.000 0.232 43 G HA3 -0.314 3.645 3.960 -0.002 0.000 0.232 43 G C 0.121 174.994 174.900 -0.045 0.000 0.986 43 G CA -0.216 44.877 45.100 -0.011 0.000 0.643 43 G HN 0.334 nan 8.290 nan 0.000 0.522 44 K N 1.359 121.724 120.400 -0.059 0.000 2.412 44 K HA 0.385 4.703 4.320 -0.002 0.000 0.281 44 K C 0.272 176.696 176.600 -0.293 0.000 1.027 44 K CA 0.063 56.232 56.287 -0.197 0.000 0.989 44 K CB 0.249 32.606 32.500 -0.239 0.000 0.935 44 K HN 0.428 nan 8.250 nan 0.000 0.475 45 E N 2.593 122.561 120.200 -0.387 0.000 2.248 45 E HA 0.262 4.610 4.350 -0.002 0.000 0.272 45 E C -1.311 174.952 176.600 -0.561 0.000 1.008 45 E CA -0.776 55.439 56.400 -0.308 0.000 0.856 45 E CB 1.075 30.655 29.700 -0.199 0.000 1.120 45 E HN 0.406 nan 8.360 nan 0.000 0.397 46 Y N -0.143 120.116 120.300 -0.069 0.000 2.470 46 Y HA 0.244 4.793 4.550 -0.002 0.000 0.341 46 Y C -0.835 175.052 175.900 -0.022 0.000 1.021 46 Y CA -1.050 57.032 58.100 -0.029 0.000 1.025 46 Y CB 0.789 39.255 38.460 0.011 0.000 1.266 46 Y HN 0.446 nan 8.280 nan 0.000 0.448 47 Y N 1.467 121.876 120.300 0.182 0.000 2.526 47 Y HA 0.003 4.552 4.550 -0.002 0.000 0.330 47 Y C 0.867 176.882 175.900 0.192 0.000 1.156 47 Y CA 0.160 58.359 58.100 0.164 0.000 1.419 47 Y CB 0.455 38.993 38.460 0.130 0.000 1.250 47 Y HN 0.551 nan 8.280 nan 0.000 0.540 48 D N 3.364 123.997 120.400 0.388 0.000 2.600 48 D HA 0.050 4.688 4.640 -0.002 0.000 0.226 48 D C 1.189 177.724 176.300 0.393 0.000 1.119 48 D CA 0.209 54.449 54.000 0.401 0.000 1.051 48 D CB 0.023 41.094 40.800 0.452 0.000 1.106 48 D HN 0.871 nan 8.370 nan 0.000 0.491 49 G N 1.333 110.320 108.800 0.311 0.000 2.598 49 G HA2 -0.152 3.806 3.960 -0.002 0.000 0.215 49 G HA3 -0.152 3.806 3.960 -0.002 0.000 0.215 49 G C 1.067 176.187 174.900 0.366 0.000 1.131 49 G CA 0.020 45.314 45.100 0.324 0.000 0.785 49 G HN 0.588 nan 8.290 nan 0.000 0.539 50 F N -1.669 118.404 119.950 0.205 0.000 2.683 50 F HA 0.431 4.956 4.527 -0.002 0.000 0.306 50 F C 0.814 176.765 175.800 0.252 0.000 1.102 50 F CA -0.213 57.931 58.000 0.241 0.000 1.244 50 F CB 0.192 39.365 39.000 0.290 0.000 1.029 50 F HN 0.007 nan 8.300 nan 0.000 0.545 51 S N 0.904 116.881 115.700 0.461 0.000 3.682 51 S HA -0.265 4.204 4.470 -0.002 0.000 0.354 51 S C 0.596 175.223 174.600 0.045 0.000 1.034 51 S CA 0.818 59.154 58.200 0.227 0.000 1.084 51 S CB -2.272 61.029 63.200 0.167 0.000 0.903 51 S HN 0.715 nan 8.310 nan 0.000 0.470 52 S N -1.659 113.989 115.700 -0.086 0.000 3.614 52 S HA -0.189 4.280 4.470 -0.002 0.000 0.360 52 S C 0.505 174.714 174.600 -0.651 0.000 1.023 52 S CA 0.517 58.476 58.200 -0.401 0.000 1.114 52 S CB -1.477 61.729 63.200 0.009 0.000 0.907 52 S HN 1.833 nan 8.310 nan 0.000 0.470 53 V N -1.504 117.766 119.914 -1.073 0.000 6.496 53 V HA -0.259 3.860 4.120 -0.002 0.000 0.336 53 V C 0.718 176.579 176.094 -0.390 0.000 0.472 53 V CA 1.224 63.006 62.300 -0.862 0.000 0.692 53 V CB -2.137 29.196 31.823 -0.817 0.000 0.328 53 V HN 1.210 nan 8.190 nan 0.000 0.921 54 W N -2.099 119.111 121.300 -0.151 0.000 3.105 54 W HA -0.249 4.409 4.660 -0.002 0.000 0.308 54 W C 1.078 177.590 176.519 -0.012 0.000 1.182 54 W CA 0.949 58.270 57.345 -0.041 0.000 0.612 54 W CB -2.063 27.387 29.460 -0.018 0.000 2.238 54 W HN 0.741 nan 8.180 nan 0.000 1.307 55 L N -2.563 118.745 121.223 0.140 0.000 2.902 55 L HA 0.358 4.697 4.340 -0.002 0.000 0.254 55 L C 0.671 177.582 176.870 0.068 0.000 1.115 55 L CA 0.522 55.421 54.840 0.099 0.000 0.947 55 L CB -0.194 41.898 42.059 0.054 0.000 1.369 55 L HN -0.004 nan 8.230 nan 0.000 0.538 56 N N 1.469 120.198 118.700 0.049 0.000 2.430 56 N HA 0.176 4.915 4.740 -0.002 0.000 0.265 56 N C 0.464 175.961 175.510 -0.021 0.000 1.100 56 N CA 0.136 53.188 53.050 0.004 0.000 0.961 56 N CB 2.420 40.865 38.487 -0.070 0.000 1.075 56 N HN 0.029 nan 8.380 nan 0.000 0.478 57 V N 3.482 123.344 119.914 -0.086 0.000 2.521 57 V HA 0.019 4.138 4.120 -0.002 0.000 0.239 57 V C 1.185 177.063 176.094 -0.361 0.000 1.053 57 V CA 0.884 63.024 62.300 -0.268 0.000 1.073 57 V CB -0.356 31.193 31.823 -0.457 0.000 0.746 57 V HN 0.728 nan 8.190 nan 0.000 0.476 58 H N -0.051 118.999 119.070 -0.034 0.000 2.594 58 H HA 0.480 5.035 4.556 -0.002 0.000 0.279 58 H C 1.115 176.434 175.328 -0.015 0.000 1.042 58 H CA 0.838 56.860 56.048 -0.044 0.000 1.177 58 H CB 0.552 30.275 29.762 -0.066 0.000 1.524 58 H HN 0.485 nan 8.280 nan 0.000 0.537 59 G N 0.976 109.792 108.800 0.026 0.000 2.698 59 G HA2 -0.205 3.754 3.960 -0.002 0.000 0.225 59 G HA3 -0.205 3.754 3.960 -0.002 0.000 0.225 59 G C -0.747 174.092 174.900 -0.101 0.000 1.345 59 G CA -0.764 44.311 45.100 -0.042 0.000 0.871 59 G HN 0.456 nan 8.290 nan 0.000 0.540 60 H N 0.456 119.625 119.070 0.166 0.000 2.483 60 H HA 0.534 5.088 4.556 -0.002 0.000 0.338 60 H C 1.148 176.567 175.328 0.152 0.000 1.152 60 H CA 0.011 56.148 56.048 0.147 0.000 1.264 60 H CB 0.902 30.708 29.762 0.074 0.000 1.510 60 H HN 0.708 nan 8.280 nan 0.000 0.530 61 R N 0.512 121.176 120.500 0.275 0.000 3.188 61 R HA -0.210 4.129 4.340 -0.002 0.000 0.247 61 R C -0.357 176.072 176.300 0.214 0.000 0.918 61 R CA 0.331 56.566 56.100 0.225 0.000 0.629 61 R CB -1.056 29.326 30.300 0.137 0.000 1.087 61 R HN 0.371 nan 8.270 nan 0.000 0.462 62 K N 1.526 122.091 120.400 0.274 0.000 2.349 62 K HA 0.049 4.367 4.320 -0.002 0.000 0.289 62 K C 1.087 177.724 176.600 0.062 0.000 1.064 62 K CA -0.021 56.338 56.287 0.120 0.000 0.947 62 K CB 0.988 33.520 32.500 0.053 0.000 1.007 62 K HN 0.175 nan 8.250 nan 0.000 0.478 63 K N 3.065 123.483 120.400 0.030 0.000 2.020 63 K HA -0.266 4.053 4.320 -0.002 0.000 0.212 63 K C 0.838 177.429 176.600 -0.015 0.000 1.050 63 K CA 2.253 58.551 56.287 0.018 0.000 0.929 63 K CB 0.068 32.572 32.500 0.007 0.000 0.714 63 K HN 0.702 nan 8.250 nan 0.000 0.443 64 E N 0.412 120.574 120.200 -0.063 0.000 2.097 64 E HA -0.201 4.147 4.350 -0.002 0.000 0.196 64 E C 1.906 178.440 176.600 -0.111 0.000 1.000 64 E CA 1.309 57.655 56.400 -0.090 0.000 0.804 64 E CB -0.129 29.491 29.700 -0.132 0.000 0.740 64 E HN 0.175 nan 8.360 nan 0.000 0.454 65 L N 0.987 122.103 121.223 -0.178 0.000 2.027 65 L HA -0.164 4.175 4.340 -0.002 0.000 0.206 65 L C 1.615 178.421 176.870 -0.106 0.000 1.074 65 L CA 1.721 56.386 54.840 -0.293 0.000 0.745 65 L CB -0.660 40.951 42.059 -0.746 0.000 0.898 65 L HN 0.088 nan 8.230 nan 0.000 0.433 66 D N -0.292 120.137 120.400 0.049 0.000 2.104 66 D HA -0.194 4.444 4.640 -0.002 0.000 0.194 66 D C 1.764 178.103 176.300 0.065 0.000 0.994 66 D CA 1.365 55.452 54.000 0.144 0.000 0.830 66 D CB -0.192 40.692 40.800 0.139 0.000 0.959 66 D HN 0.307 nan 8.370 nan 0.000 0.452 67 D N 0.270 120.684 120.400 0.023 0.000 2.144 67 D HA -0.052 4.587 4.640 -0.002 0.000 0.200 67 D C 2.035 178.336 176.300 0.002 0.000 0.978 67 D CA 1.213 55.219 54.000 0.010 0.000 0.833 67 D CB -0.345 40.453 40.800 -0.004 0.000 0.961 67 D HN 0.145 nan 8.370 nan 0.000 0.470 68 A N 0.649 123.459 122.820 -0.017 0.000 1.902 68 A HA -0.149 4.170 4.320 -0.002 0.000 0.217 68 A C 2.350 179.935 177.584 0.000 0.000 1.181 68 A CA 0.988 53.013 52.037 -0.020 0.000 0.623 68 A CB -0.722 18.250 19.000 -0.047 0.000 0.818 68 A HN 0.204 nan 8.150 nan 0.000 0.443 69 I N -0.618 119.964 120.570 0.020 0.000 2.252 69 I HA -0.264 3.904 4.170 -0.002 0.000 0.245 69 I C 2.466 178.604 176.117 0.034 0.000 1.102 69 I CA 1.527 62.852 61.300 0.040 0.000 1.385 69 I CB -0.311 37.740 38.000 0.085 0.000 1.064 69 I HN 0.290 nan 8.210 nan 0.000 0.414 70 K N 0.866 121.287 120.400 0.034 0.000 2.032 70 K HA -0.265 4.054 4.320 -0.002 0.000 0.209 70 K C 2.188 178.799 176.600 0.017 0.000 1.048 70 K CA 1.584 57.886 56.287 0.026 0.000 0.927 70 K CB -0.219 32.297 32.500 0.026 0.000 0.712 70 K HN 0.208 nan 8.250 nan 0.000 0.441 71 K N 1.057 121.464 120.400 0.012 0.000 2.032 71 K HA -0.269 4.049 4.320 -0.002 0.000 0.209 71 K C 2.325 178.929 176.600 0.006 0.000 1.048 71 K CA 1.751 58.042 56.287 0.007 0.000 0.927 71 K CB 0.017 32.518 32.500 0.002 0.000 0.712 71 K HN -0.041 nan 8.250 nan 0.000 0.441 72 Q N 0.917 120.721 119.800 0.007 0.000 2.167 72 Q HA -0.039 4.299 4.340 -0.002 0.000 0.202 72 Q C 1.919 177.925 176.000 0.011 0.000 0.970 72 Q CA 1.204 57.011 55.803 0.006 0.000 0.855 72 Q CB -0.135 28.606 28.738 0.005 0.000 0.911 72 Q HN 0.399 nan 8.270 nan 0.000 0.438 73 L N -0.705 120.528 121.223 0.016 0.000 2.127 73 L HA -0.139 4.200 4.340 -0.002 0.000 0.211 73 L C 2.060 178.938 176.870 0.014 0.000 1.089 73 L CA 1.208 56.059 54.840 0.018 0.000 0.757 73 L CB -0.675 41.396 42.059 0.021 0.000 0.899 73 L HN 0.413 nan 8.230 nan 0.000 0.434 74 G N -1.016 107.790 108.800 0.011 0.000 2.708 74 G HA2 -0.130 3.828 3.960 -0.002 0.000 0.210 74 G HA3 -0.130 3.828 3.960 -0.002 0.000 0.210 74 G C 1.570 176.473 174.900 0.005 0.000 1.141 74 G CA 0.399 45.504 45.100 0.008 0.000 0.788 74 G HN 0.353 nan 8.290 nan 0.000 0.531 75 K N -1.363 119.040 120.400 0.004 0.000 2.431 75 K HA 0.480 4.799 4.320 -0.002 0.000 0.213 75 K C -0.179 176.421 176.600 0.000 0.000 1.258 75 K CA -0.067 56.220 56.287 0.000 0.000 0.845 75 K CB 0.959 33.457 32.500 -0.004 0.000 1.498 75 K HN 0.199 nan 8.250 nan 0.000 0.451 76 I N -0.980 119.592 120.570 0.002 0.000 2.739 76 I HA 0.136 4.305 4.170 -0.002 0.000 0.288 76 I C -0.756 175.373 176.117 0.019 0.000 1.582 76 I CA -0.262 61.042 61.300 0.006 0.000 1.035 76 I CB 1.956 39.950 38.000 -0.011 0.000 1.432 76 I HN 0.177 nan 8.210 nan 0.000 0.444 77 A N 4.862 127.709 122.820 0.046 0.000 1.874 77 A HA 0.069 4.387 4.320 -0.002 0.000 0.214 77 A C 0.419 178.088 177.584 0.141 0.000 1.189 77 A CA 1.399 53.483 52.037 0.078 0.000 0.615 77 A CB -0.272 18.779 19.000 0.085 0.000 0.830 77 A HN 0.824 nan 8.150 nan 0.000 0.443 78 H N -0.872 118.225 119.070 0.044 0.000 3.017 78 H HA 0.526 5.080 4.556 -0.003 0.000 0.340 78 H C -0.845 174.491 175.328 0.014 0.000 1.014 78 H CA -0.119 55.961 56.048 0.053 0.000 1.341 78 H CB 1.544 31.395 29.762 0.148 0.000 1.739 78 H HN 0.297 nan 8.280 nan 0.000 0.506 79 S N 3.009 118.378 115.700 -0.550 0.000 2.599 79 S HA 0.450 4.918 4.470 -0.002 0.000 0.294 79 S C -0.275 173.962 174.600 -0.606 0.000 1.094 79 S CA -0.844 57.103 58.200 -0.422 0.000 0.931 79 S CB 1.959 65.044 63.200 -0.192 0.000 1.093 79 S HN 0.608 nan 8.310 nan 0.000 0.488 80 T N 1.248 115.633 114.554 -0.281 0.000 2.898 80 T HA 0.333 4.682 4.350 -0.002 0.000 0.301 80 T C 0.679 175.309 174.700 -0.117 0.000 1.049 80 T CA -0.483 61.530 62.100 -0.145 0.000 1.095 80 T CB -0.228 68.617 68.868 -0.037 0.000 0.976 80 T HN 0.610 nan 8.240 nan 0.000 0.539 81 L N 3.120 124.310 121.223 -0.055 0.000 2.693 81 L HA 0.261 4.600 4.340 -0.002 0.000 0.235 81 L C 0.020 176.882 176.870 -0.014 0.000 1.127 81 L CA -0.064 54.754 54.840 -0.037 0.000 0.914 81 L CB 0.061 42.102 42.059 -0.030 0.000 1.193 81 L HN 0.461 nan 8.230 nan 0.000 0.502 82 L N 1.006 122.227 121.223 -0.004 0.000 2.515 82 L HA 0.257 4.596 4.340 -0.002 0.000 0.281 82 L C 1.289 178.166 176.870 0.013 0.000 1.131 82 L CA 0.812 55.660 54.840 0.013 0.000 0.905 82 L CB -0.021 42.047 42.059 0.016 0.000 1.246 82 L HN 0.313 nan 8.230 nan 0.000 0.463 83 G N 2.716 111.531 108.800 0.025 0.000 2.176 83 G HA2 -0.244 3.715 3.960 -0.002 0.000 0.253 83 G HA3 -0.244 3.715 3.960 -0.002 0.000 0.253 83 G C 0.114 175.022 174.900 0.013 0.000 0.979 83 G CA 0.459 45.573 45.100 0.023 0.000 0.641 83 G HN 0.591 nan 8.290 nan 0.000 0.530 84 M N -3.217 116.386 119.600 0.006 0.000 3.604 84 M HA 0.818 5.296 4.480 -0.002 0.000 0.301 84 M C -0.693 175.601 176.300 -0.009 0.000 1.414 84 M CA -0.241 55.058 55.300 -0.001 0.000 0.860 84 M CB 1.302 33.893 32.600 -0.014 0.000 1.797 84 M HN 0.470 nan 8.290 nan 0.000 0.489 85 T N -0.173 114.370 114.554 -0.017 0.000 2.647 85 T HA 0.614 4.963 4.350 -0.002 0.000 0.295 85 T C -2.032 172.638 174.700 -0.050 0.000 1.126 85 T CA -0.622 61.462 62.100 -0.027 0.000 1.040 85 T CB 1.947 70.818 68.868 0.005 0.000 1.472 85 T HN 1.003 nan 8.240 nan 0.000 0.500 86 N N -0.105 118.560 118.700 -0.057 0.000 2.571 86 N HA 0.396 5.135 4.740 -0.002 0.000 0.273 86 N C 0.699 176.183 175.510 -0.043 0.000 1.340 86 N CA -0.734 52.276 53.050 -0.066 0.000 0.789 86 N CB 1.486 39.906 38.487 -0.111 0.000 1.514 86 N HN 0.253 nan 8.380 nan 0.000 0.499 87 V N 0.324 120.216 119.914 -0.037 0.000 2.261 87 V HA -0.080 4.038 4.120 -0.002 0.000 0.246 87 V C -0.914 175.169 176.094 -0.018 0.000 1.047 87 V CA 1.750 64.038 62.300 -0.020 0.000 1.015 87 V CB -1.554 30.259 31.823 -0.017 0.000 0.642 87 V HN 0.666 nan 8.190 nan 0.000 0.446 88 P HA -0.108 nan 4.420 nan 0.000 0.217 88 P C 1.651 178.930 177.300 -0.036 0.000 1.150 88 P CA 1.988 65.070 63.100 -0.031 0.000 0.832 88 P CB -0.169 31.503 31.700 -0.046 0.000 0.787 89 A N -0.662 122.108 122.820 -0.083 0.000 1.902 89 A HA -0.171 4.148 4.320 -0.002 0.000 0.217 89 A C 2.216 179.860 177.584 0.100 0.000 1.181 89 A CA 2.420 54.397 52.037 -0.100 0.000 0.623 89 A CB -1.909 16.958 19.000 -0.221 0.000 0.818 89 A HN 0.179 nan 8.150 nan 0.000 0.443 90 T N 0.070 114.658 114.554 0.057 0.000 2.777 90 T HA -0.154 4.194 4.350 -0.002 0.000 0.266 90 T C 2.069 176.810 174.700 0.068 0.000 1.040 90 T CA 1.659 63.801 62.100 0.070 0.000 1.141 90 T CB -0.260 68.630 68.868 0.037 0.000 0.868 90 T HN 0.634 nan 8.240 nan 0.000 0.444 91 Q N 0.299 120.128 119.800 0.050 0.000 2.046 91 Q HA -0.010 4.328 4.340 -0.002 0.000 0.200 91 Q C 2.360 178.405 176.000 0.074 0.000 0.975 91 Q CA 0.978 56.809 55.803 0.048 0.000 0.836 91 Q CB -0.386 28.370 28.738 0.030 0.000 0.896 91 Q HN 0.293 nan 8.270 nan 0.000 0.428 92 L N 0.832 122.113 121.223 0.096 0.000 2.131 92 L HA -0.128 4.210 4.340 -0.002 0.000 0.210 92 L C 2.125 179.100 176.870 0.176 0.000 1.092 92 L CA 1.908 56.832 54.840 0.140 0.000 0.759 92 L CB -0.710 41.447 42.059 0.163 0.000 0.903 92 L HN 0.135 nan 8.230 nan 0.000 0.435 93 A N -0.998 121.930 122.820 0.181 0.000 1.877 93 A HA -0.242 4.077 4.320 -0.002 0.000 0.216 93 A C 2.337 179.968 177.584 0.079 0.000 1.186 93 A CA 1.733 53.831 52.037 0.102 0.000 0.620 93 A CB -0.697 18.346 19.000 0.071 0.000 0.822 93 A HN 0.575 nan 8.150 nan 0.000 0.443 94 E N -0.670 119.572 120.200 0.070 0.000 2.077 94 E HA -0.164 4.185 4.350 -0.002 0.000 0.193 94 E C 2.046 178.691 176.600 0.074 0.000 0.989 94 E CA 1.750 58.183 56.400 0.055 0.000 0.800 94 E CB -0.131 29.593 29.700 0.040 0.000 0.746 94 E HN 0.624 nan 8.360 nan 0.000 0.452 95 T N 1.707 116.314 114.554 0.089 0.000 2.708 95 T HA -0.153 4.196 4.350 -0.002 0.000 0.266 95 T C 2.015 176.801 174.700 0.142 0.000 1.037 95 T CA 1.108 63.267 62.100 0.099 0.000 1.146 95 T CB -0.290 68.635 68.868 0.095 0.000 0.865 95 T HN 0.142 nan 8.240 nan 0.000 0.435 96 L N 0.470 121.814 121.223 0.202 0.000 2.042 96 L HA -0.092 4.247 4.340 -0.002 0.000 0.210 96 L C 2.529 179.571 176.870 0.287 0.000 1.076 96 L CA 0.898 55.935 54.840 0.329 0.000 0.749 96 L CB -0.628 41.689 42.059 0.430 0.000 0.893 96 L HN 0.235 nan 8.230 nan 0.000 0.432 97 I N -0.187 120.507 120.570 0.207 0.000 2.286 97 I HA -0.262 3.906 4.170 -0.002 0.000 0.248 97 I C 2.128 178.276 176.117 0.050 0.000 1.115 97 I CA 1.387 62.760 61.300 0.122 0.000 1.392 97 I CB -1.130 36.915 38.000 0.074 0.000 1.065 97 I HN 0.290 nan 8.210 nan 0.000 0.418 98 D N 1.064 121.498 120.400 0.058 0.000 2.158 98 D HA -0.176 4.463 4.640 -0.002 0.000 0.197 98 D C 2.068 178.385 176.300 0.028 0.000 0.995 98 D CA 1.465 55.485 54.000 0.034 0.000 0.846 98 D CB -0.077 40.747 40.800 0.040 0.000 0.941 98 D HN 0.568 nan 8.370 nan 0.000 0.456 99 I N -1.610 118.995 120.570 0.060 0.000 3.783 99 I HA 0.101 4.270 4.170 -0.002 0.000 0.310 99 I C 0.842 177.009 176.117 0.083 0.000 1.274 99 I CA -0.291 61.047 61.300 0.064 0.000 1.294 99 I CB 0.050 38.093 38.000 0.072 0.000 1.051 99 I HN -0.203 nan 8.210 nan 0.000 0.435 100 S N 1.829 117.505 115.700 -0.039 0.000 2.614 100 S HA 0.437 4.906 4.470 -0.002 0.000 0.265 100 S C -2.314 172.123 174.600 -0.272 0.000 1.303 100 S CA -1.078 56.903 58.200 -0.365 0.000 1.000 100 S CB -0.118 62.658 63.200 -0.706 0.000 0.935 100 S HN 0.006 nan 8.310 nan 0.000 0.551 101 P HA 0.088 nan 4.420 nan 0.000 0.265 101 P C 0.442 177.632 177.300 -0.183 0.000 1.187 101 P CA -0.190 62.771 63.100 -0.231 0.000 0.766 101 P CB 0.367 31.910 31.700 -0.263 0.000 0.820 102 K N 3.733 124.061 120.400 -0.120 0.000 2.152 102 K HA -0.171 4.147 4.320 -0.002 0.000 0.206 102 K C 1.236 177.784 176.600 -0.086 0.000 1.048 102 K CA 1.714 57.948 56.287 -0.089 0.000 0.933 102 K CB -0.401 32.060 32.500 -0.065 0.000 0.721 102 K HN 0.222 nan 8.250 nan 0.000 0.447 103 K N 0.411 120.755 120.400 -0.093 0.000 2.362 103 K HA 0.049 4.368 4.320 -0.002 0.000 0.200 103 K C -0.078 176.471 176.600 -0.085 0.000 1.046 103 K CA 0.388 56.627 56.287 -0.081 0.000 0.952 103 K CB -0.226 32.227 32.500 -0.077 0.000 0.753 103 K HN 0.188 nan 8.250 nan 0.000 0.466 104 L N 1.222 122.380 121.223 -0.109 0.000 2.276 104 L HA 0.106 4.445 4.340 -0.002 0.000 0.286 104 L C 1.157 178.003 176.870 -0.040 0.000 1.061 104 L CA -0.248 54.545 54.840 -0.079 0.000 0.807 104 L CB 1.339 43.315 42.059 -0.139 0.000 1.177 104 L HN 0.082 nan 8.230 nan 0.000 0.429 105 T N -1.768 112.768 114.554 -0.030 0.000 2.986 105 T HA 0.275 4.624 4.350 -0.002 0.000 0.264 105 T C 0.612 175.262 174.700 -0.082 0.000 0.964 105 T CA -0.466 61.600 62.100 -0.058 0.000 0.895 105 T CB 0.394 69.201 68.868 -0.103 0.000 1.163 105 T HN 0.327 nan 8.240 nan 0.000 0.517 106 R N 0.935 121.398 120.500 -0.063 0.000 2.740 106 R HA 0.773 5.112 4.340 -0.002 0.000 0.282 106 R C -1.526 174.715 176.300 -0.098 0.000 0.969 106 R CA -0.797 55.237 56.100 -0.110 0.000 0.918 106 R CB 2.062 32.274 30.300 -0.147 0.000 1.175 106 R HN 0.090 nan 8.270 nan 0.000 0.464 107 V N 3.154 122.955 119.914 -0.189 0.000 2.409 107 V HA 0.392 4.511 4.120 -0.002 0.000 0.291 107 V C -0.986 174.910 176.094 -0.330 0.000 1.020 107 V CA -0.722 61.323 62.300 -0.425 0.000 0.848 107 V CB 1.335 32.819 31.823 -0.565 0.000 0.990 107 V HN 0.599 nan 8.190 nan 0.000 0.430 108 F N 6.007 125.701 119.950 -0.426 0.000 2.403 108 F HA 0.622 5.147 4.527 -0.003 0.000 0.355 108 F C -0.375 175.282 175.800 -0.238 0.000 1.119 108 F CA -0.863 57.001 58.000 -0.227 0.000 1.007 108 F CB 0.779 39.717 39.000 -0.104 0.000 1.194 108 F HN 0.428 nan 8.300 nan 0.000 0.443 109 Y N 3.516 123.732 120.300 -0.139 0.000 2.301 109 Y HA 0.479 5.028 4.550 -0.002 0.000 0.328 109 Y C 0.847 176.817 175.900 0.117 0.000 1.242 109 Y CA 0.386 58.476 58.100 -0.017 0.000 1.323 109 Y CB 1.279 39.705 38.460 -0.057 0.000 1.266 109 Y HN 0.675 nan 8.280 nan 0.000 0.527 110 S N -0.975 114.926 115.700 0.336 0.000 2.880 110 S HA 0.337 4.806 4.470 -0.002 0.000 0.308 110 S C -0.301 174.391 174.600 0.153 0.000 1.195 110 S CA -0.768 57.602 58.200 0.284 0.000 0.866 110 S CB 1.495 64.887 63.200 0.320 0.000 1.254 110 S HN 0.596 nan 8.310 nan 0.000 0.571 111 D N 0.981 121.395 120.400 0.023 0.000 2.324 111 D HA 0.194 4.833 4.640 -0.002 0.000 0.212 111 D C 0.786 177.083 176.300 -0.005 0.000 0.984 111 D CA 1.142 55.136 54.000 -0.011 0.000 0.885 111 D CB 0.425 41.171 40.800 -0.089 0.000 0.996 111 D HN 0.640 nan 8.370 nan 0.000 0.505 112 S N -1.335 114.360 115.700 -0.008 0.000 2.627 112 S HA 0.524 4.992 4.470 -0.002 0.000 0.283 112 S C 1.111 175.742 174.600 0.052 0.000 1.127 112 S CA -0.364 57.844 58.200 0.012 0.000 0.863 112 S CB 1.774 64.962 63.200 -0.020 0.000 1.121 112 S HN -0.007 nan 8.310 nan 0.000 0.479 113 G N 0.547 109.388 108.800 0.068 0.000 2.422 113 G HA2 0.051 4.010 3.960 -0.002 0.000 0.218 113 G HA3 0.051 4.010 3.960 -0.002 0.000 0.218 113 G C 1.423 176.368 174.900 0.075 0.000 1.146 113 G CA 0.873 46.029 45.100 0.093 0.000 0.769 113 G HN 1.198 nan 8.290 nan 0.000 0.547 114 A N 0.757 123.609 122.820 0.053 0.000 1.930 114 A HA 0.013 4.332 4.320 -0.002 0.000 0.217 114 A C 2.153 179.761 177.584 0.041 0.000 1.175 114 A CA 1.814 53.877 52.037 0.043 0.000 0.627 114 A CB -0.314 18.704 19.000 0.032 0.000 0.815 114 A HN 0.449 nan 8.150 nan 0.000 0.443 115 E N -0.332 119.889 120.200 0.036 0.000 2.106 115 E HA -0.074 4.275 4.350 -0.002 0.000 0.192 115 E C 2.310 178.978 176.600 0.112 0.000 0.984 115 E CA 0.818 57.259 56.400 0.068 0.000 0.806 115 E CB -0.251 29.440 29.700 -0.016 0.000 0.750 115 E HN 0.615 nan 8.360 nan 0.000 0.458 116 A N 1.083 123.966 122.820 0.106 0.000 1.933 116 A HA -0.176 4.143 4.320 -0.002 0.000 0.218 116 A C 2.121 179.747 177.584 0.069 0.000 1.175 116 A CA 1.166 53.269 52.037 0.110 0.000 0.628 116 A CB -0.242 18.829 19.000 0.118 0.000 0.814 116 A HN 0.122 nan 8.150 nan 0.000 0.444 117 M N -0.746 118.890 119.600 0.060 0.000 2.132 117 M HA -0.103 4.376 4.480 -0.002 0.000 0.263 117 M C 2.064 178.366 176.300 0.003 0.000 1.065 117 M CA 1.961 57.282 55.300 0.035 0.000 1.122 117 M CB -1.133 31.489 32.600 0.038 0.000 1.365 117 M HN 0.687 nan 8.290 nan 0.000 0.411 118 E N 0.947 121.151 120.200 0.007 0.000 2.077 118 E HA -0.146 4.202 4.350 -0.002 0.000 0.193 118 E C 1.818 178.401 176.600 -0.028 0.000 0.989 118 E CA 1.472 57.857 56.400 -0.026 0.000 0.800 118 E CB -0.432 29.267 29.700 -0.002 0.000 0.746 118 E HN 0.523 nan 8.360 nan 0.000 0.452 119 I N 0.675 121.252 120.570 0.012 0.000 2.226 119 I HA -0.252 3.917 4.170 -0.002 0.000 0.245 119 I C 2.459 178.543 176.117 -0.055 0.000 1.100 119 I CA 1.040 62.340 61.300 0.000 0.000 1.374 119 I CB -0.421 37.561 38.000 -0.030 0.000 1.057 119 I HN 0.284 nan 8.210 nan 0.000 0.413 120 A N 0.884 123.673 122.820 -0.051 0.000 1.908 120 A HA -0.186 4.133 4.320 -0.002 0.000 0.218 120 A C 2.272 179.872 177.584 0.027 0.000 1.181 120 A CA 1.572 53.582 52.037 -0.044 0.000 0.627 120 A CB -0.857 18.143 19.000 -0.001 0.000 0.818 120 A HN 0.378 nan 8.150 nan 0.000 0.445 121 L N -0.928 120.305 121.223 0.017 0.000 2.027 121 L HA -0.192 4.147 4.340 -0.002 0.000 0.206 121 L C 2.562 179.544 176.870 0.187 0.000 1.074 121 L CA 1.860 56.715 54.840 0.025 0.000 0.745 121 L CB -0.430 41.446 42.059 -0.305 0.000 0.898 121 L HN 0.280 nan 8.230 nan 0.000 0.433 122 K N -0.395 120.065 120.400 0.099 0.000 2.063 122 K HA -0.173 4.145 4.320 -0.002 0.000 0.208 122 K C 2.117 178.980 176.600 0.438 0.000 1.048 122 K CA 1.513 57.928 56.287 0.213 0.000 0.928 122 K CB -0.230 32.255 32.500 -0.025 0.000 0.713 122 K HN 0.196 nan 8.250 nan 0.000 0.442 123 M N 0.368 120.065 119.600 0.161 0.000 2.065 123 M HA -0.224 4.255 4.480 -0.002 0.000 0.259 123 M C 2.457 178.914 176.300 0.261 0.000 1.069 123 M CA 1.866 57.091 55.300 -0.124 0.000 1.110 123 M CB -0.466 31.828 32.600 -0.510 0.000 1.328 123 M HN 0.298 nan 8.290 nan 0.000 0.405 124 A N 0.038 123.019 122.820 0.268 0.000 1.873 124 A HA -0.245 4.073 4.320 -0.002 0.000 0.218 124 A C 2.021 179.912 177.584 0.511 0.000 1.193 124 A CA 1.834 54.078 52.037 0.346 0.000 0.629 124 A CB -1.219 18.057 19.000 0.461 0.000 0.826 124 A HN 0.537 nan 8.150 nan 0.000 0.447 125 F N 0.189 120.443 119.950 0.506 0.000 2.095 125 F HA -0.227 4.299 4.527 -0.002 0.000 0.298 125 F C 2.585 178.618 175.800 0.388 0.000 1.104 125 F CA 2.425 60.710 58.000 0.476 0.000 1.232 125 F CB -0.201 39.096 39.000 0.496 0.000 0.987 125 F HN 0.378 nan 8.300 nan 0.000 0.475 126 Q N -1.325 118.856 119.800 0.636 0.000 2.245 126 Q HA -0.213 4.126 4.340 -0.002 0.000 0.201 126 Q C 2.134 178.208 176.000 0.123 0.000 0.955 126 Q CA 1.154 57.236 55.803 0.465 0.000 0.870 126 Q CB -0.451 28.718 28.738 0.719 0.000 0.945 126 Q HN 0.647 nan 8.270 nan 0.000 0.461 127 Y N -0.236 120.099 120.300 0.057 0.000 2.040 127 Y HA -0.311 4.238 4.550 -0.002 0.000 0.275 127 Y C 1.306 176.980 175.900 -0.377 0.000 1.171 127 Y CA 2.358 60.270 58.100 -0.314 0.000 1.123 127 Y CB -0.664 37.604 38.460 -0.321 0.000 0.963 127 Y HN 0.197 nan 8.280 nan 0.000 0.493 128 W N 0.719 121.963 121.300 -0.093 0.000 2.363 128 W HA -0.099 4.559 4.660 -0.002 0.000 0.296 128 W C 2.629 178.974 176.519 -0.289 0.000 1.212 128 W CA 1.328 58.535 57.345 -0.229 0.000 1.260 128 W CB -0.241 29.150 29.460 -0.116 0.000 1.131 128 W HN -0.056 nan 8.180 nan 0.000 0.530 129 K N 0.292 120.655 120.400 -0.062 0.000 2.057 129 K HA -0.164 4.155 4.320 -0.002 0.000 0.206 129 K C 1.695 178.205 176.600 -0.150 0.000 1.050 129 K CA 1.372 57.602 56.287 -0.095 0.000 0.935 129 K CB -0.290 32.179 32.500 -0.051 0.000 0.715 129 K HN 0.045 nan 8.250 nan 0.000 0.439 130 N N 1.268 119.808 118.700 -0.267 0.000 2.104 130 N HA -0.170 4.569 4.740 -0.002 0.000 0.190 130 N C 1.570 176.884 175.510 -0.327 0.000 1.024 130 N CA 1.339 54.176 53.050 -0.355 0.000 0.853 130 N CB -0.161 37.941 38.487 -0.642 0.000 1.008 130 N HN 0.396 nan 8.380 nan 0.000 0.424 131 I N -3.780 116.552 120.570 -0.396 0.000 3.806 131 I HA 0.371 4.539 4.170 -0.002 0.000 0.321 131 I C 0.692 176.712 176.117 -0.161 0.000 1.315 131 I CA 0.091 61.203 61.300 -0.314 0.000 1.148 131 I CB -0.331 37.395 38.000 -0.457 0.000 1.028 131 I HN 0.054 nan 8.210 nan 0.000 0.415 132 G N 2.268 110.995 108.800 -0.122 0.000 2.149 132 G HA2 -0.227 3.732 3.960 -0.002 0.000 0.235 132 G HA3 -0.227 3.732 3.960 -0.002 0.000 0.235 132 G C 0.047 174.928 174.900 -0.031 0.000 1.018 132 G CA -0.125 44.935 45.100 -0.066 0.000 0.728 132 G HN 0.473 nan 8.290 nan 0.000 0.508 133 K N 0.047 120.446 120.400 -0.001 0.000 2.961 133 K HA 0.260 4.579 4.320 -0.002 0.000 0.187 133 K C -1.873 174.706 176.600 -0.034 0.000 1.110 133 K CA -1.241 55.054 56.287 0.014 0.000 0.968 133 K CB 2.047 34.623 32.500 0.125 0.000 1.287 133 K HN 0.228 nan 8.250 nan 0.000 0.578 134 P HA -0.114 nan 4.420 nan 0.000 0.239 134 P C 0.218 177.444 177.300 -0.123 0.000 1.184 134 P CA 0.906 63.948 63.100 -0.096 0.000 0.760 134 P CB 0.411 32.079 31.700 -0.054 0.000 0.884 135 E N 0.501 120.626 120.200 -0.124 0.000 2.152 135 E HA -0.066 4.283 4.350 -0.002 0.000 0.192 135 E C 0.726 177.204 176.600 -0.203 0.000 0.983 135 E CA 0.791 57.111 56.400 -0.134 0.000 0.818 135 E CB -0.679 28.946 29.700 -0.126 0.000 0.758 135 E HN 0.273 nan 8.360 nan 0.000 0.467 136 K N 1.960 122.174 120.400 -0.309 0.000 2.110 136 K HA 0.065 4.384 4.320 -0.002 0.000 0.260 136 K C 0.401 176.754 176.600 -0.411 0.000 1.126 136 K CA 0.020 56.022 56.287 -0.476 0.000 1.005 136 K CB 0.076 31.989 32.500 -0.979 0.000 1.336 136 K HN 0.286 nan 8.250 nan 0.000 0.369 137 Q N 0.707 120.334 119.800 -0.289 0.000 2.113 137 Q HA 0.159 4.497 4.340 -0.002 0.000 0.225 137 Q C -0.353 175.632 176.000 -0.025 0.000 0.786 137 Q CA -0.346 55.348 55.803 -0.182 0.000 0.989 137 Q CB 0.512 29.233 28.738 -0.028 0.000 1.174 137 Q HN 0.112 nan 8.270 nan 0.000 0.470 138 K N 0.638 120.933 120.400 -0.176 0.000 2.095 138 K HA 0.556 4.875 4.320 -0.002 0.000 0.252 138 K C -1.170 175.230 176.600 -0.332 0.000 0.977 138 K CA -0.476 55.739 56.287 -0.120 0.000 0.900 138 K CB 1.099 33.541 32.500 -0.097 0.000 1.060 138 K HN -0.090 nan 8.250 nan 0.000 0.449 139 F N 0.850 120.814 119.950 0.022 0.000 2.577 139 F HA 0.473 4.998 4.527 -0.002 0.000 0.318 139 F C -0.084 175.759 175.800 0.071 0.000 1.065 139 F CA -0.882 57.161 58.000 0.071 0.000 0.929 139 F CB 1.206 40.252 39.000 0.076 0.000 1.237 139 F HN 0.145 nan 8.300 nan 0.000 0.468 140 I N 2.502 123.243 120.570 0.285 0.000 2.330 140 I HA 0.506 4.675 4.170 -0.002 0.000 0.289 140 I C -0.382 175.854 176.117 0.198 0.000 1.001 140 I CA -0.704 60.733 61.300 0.228 0.000 1.193 140 I CB 1.264 39.375 38.000 0.185 0.000 1.345 140 I HN 0.657 nan 8.210 nan 0.000 0.461 141 A N 8.437 131.352 122.820 0.160 0.000 2.260 141 A HA 0.690 5.008 4.320 -0.002 0.000 0.308 141 A C -0.102 177.549 177.584 0.113 0.000 1.254 141 A CA -0.614 51.496 52.037 0.121 0.000 0.874 141 A CB 0.473 19.525 19.000 0.087 0.000 1.153 141 A HN 0.593 nan 8.150 nan 0.000 0.527 142 M N 3.053 122.720 119.600 0.111 0.000 2.146 142 M HA 0.305 4.784 4.480 -0.002 0.000 0.357 142 M C 0.066 176.417 176.300 0.086 0.000 1.261 142 M CA -0.230 55.137 55.300 0.112 0.000 1.106 142 M CB 0.610 33.293 32.600 0.139 0.000 1.612 142 M HN 0.791 nan 8.290 nan 0.000 0.470 174 Y N 0.791 121.113 120.300 0.036 0.000 2.567 174 Y HA 0.729 5.277 4.550 -0.002 0.000 0.333 174 Y C 0.483 176.405 175.900 0.036 0.000 1.106 174 Y CA -1.066 57.035 58.100 0.002 0.000 1.157 174 Y CB 1.518 39.950 38.460 -0.047 0.000 1.277 174 Y HN 0.565 nan 8.280 nan 0.000 0.490 175 K N 1.116 121.636 120.400 0.199 0.000 2.316 175 K HA 0.859 5.178 4.320 -0.002 0.000 0.251 175 K C -1.291 175.381 176.600 0.119 0.000 0.934 175 K CA -1.009 55.359 56.287 0.135 0.000 0.802 175 K CB 2.267 34.826 32.500 0.098 0.000 1.171 175 K HN 0.735 nan 8.250 nan 0.000 0.426 176 A N 2.963 125.850 122.820 0.110 0.000 2.414 176 A HA 0.650 4.968 4.320 -0.002 0.000 0.306 176 A C -2.715 174.931 177.584 0.103 0.000 1.054 176 A CA -1.739 50.358 52.037 0.099 0.000 0.724 176 A CB 1.306 20.365 19.000 0.099 0.000 1.267 176 A HN 0.401 nan 8.150 nan 0.000 0.418 177 P HA 0.493 nan 4.420 nan 0.000 0.284 177 P C -0.767 176.581 177.300 0.080 0.000 1.253 177 P CA -0.034 63.114 63.100 0.079 0.000 0.800 177 P CB 0.894 32.634 31.700 0.068 0.000 0.961 178 I N 3.935 124.518 120.570 0.020 0.000 2.488 178 I HA 0.309 4.477 4.170 -0.002 0.000 0.299 178 I C -2.021 173.992 176.117 -0.173 0.000 0.984 178 I CA -2.885 58.338 61.300 -0.128 0.000 1.250 178 I CB 0.939 38.869 38.000 -0.117 0.000 1.389 178 I HN 0.132 nan 8.210 nan 0.000 0.488 179 P HA -0.069 nan 4.420 nan 0.000 0.264 179 P C -1.064 176.232 177.300 -0.006 0.000 1.193 179 P CA 0.228 63.231 63.100 -0.162 0.000 0.763 179 P CB 0.117 31.667 31.700 -0.250 0.000 0.810 180 Y N 4.550 124.812 120.300 -0.064 0.000 2.837 180 Y HA 0.175 4.724 4.550 -0.002 0.000 0.356 180 Y C 0.937 176.848 175.900 0.018 0.000 1.035 180 Y CA -1.008 57.087 58.100 -0.009 0.000 1.165 180 Y CB -0.192 38.275 38.460 0.012 0.000 1.147 180 Y HN 0.050 nan 8.280 nan 0.000 0.628 181 V N 4.278 124.321 119.914 0.214 0.000 2.332 181 V HA -0.376 3.743 4.120 -0.002 0.000 0.248 181 V C 1.967 178.089 176.094 0.047 0.000 1.055 181 V CA 2.589 64.945 62.300 0.095 0.000 1.038 181 V CB -1.062 30.819 31.823 0.097 0.000 0.651 181 V HN 0.800 nan 8.190 nan 0.000 0.450 182 Y N 1.284 121.573 120.300 -0.019 0.000 2.151 182 Y HA -0.253 4.296 4.550 -0.002 0.000 0.284 182 Y C 2.343 178.086 175.900 -0.262 0.000 1.166 182 Y CA 1.766 59.809 58.100 -0.095 0.000 1.163 182 Y CB 0.056 38.518 38.460 0.005 0.000 0.974 182 Y HN 0.111 nan 8.280 nan 0.000 0.511 183 R N 0.689 120.776 120.500 -0.689 0.000 2.552 183 R HA 0.147 4.486 4.340 -0.002 0.000 0.314 183 R C 0.278 176.346 176.300 -0.386 0.000 1.041 183 R CA 0.323 56.010 56.100 -0.688 0.000 1.076 183 R CB 0.219 30.012 30.300 -0.846 0.000 1.290 183 R HN 0.214 nan 8.270 nan 0.000 0.563 184 S N -0.030 115.515 115.700 -0.258 0.000 2.652 184 S HA 0.062 4.531 4.470 -0.002 0.000 0.270 184 S C 1.249 175.776 174.600 -0.122 0.000 1.243 184 S CA -0.792 57.328 58.200 -0.135 0.000 0.999 184 S CB 1.474 64.635 63.200 -0.065 0.000 0.973 184 S HN 0.300 nan 8.310 nan 0.000 0.544 185 E N 1.120 121.273 120.200 -0.078 0.000 2.216 185 E HA -0.095 4.254 4.350 -0.002 0.000 0.192 185 E C 1.709 178.279 176.600 -0.050 0.000 0.988 185 E CA 1.252 57.612 56.400 -0.065 0.000 0.834 185 E CB -0.474 29.200 29.700 -0.044 0.000 0.772 185 E HN 0.749 nan 8.360 nan 0.000 0.479 186 S N 0.189 115.867 115.700 -0.037 0.000 2.458 186 S HA 0.228 4.696 4.470 -0.002 0.000 0.223 186 S C 1.881 176.468 174.600 -0.021 0.000 1.019 186 S CA 0.527 58.713 58.200 -0.022 0.000 0.937 186 S CB -0.024 63.171 63.200 -0.009 0.000 0.788 186 S HN 0.482 nan 8.310 nan 0.000 0.511 187 G N 1.555 110.337 108.800 -0.029 0.000 2.175 187 G HA2 -0.262 3.697 3.960 -0.002 0.000 0.265 187 G HA3 -0.262 3.697 3.960 -0.002 0.000 0.265 187 G C -0.227 174.679 174.900 0.011 0.000 0.979 187 G CA 0.461 45.552 45.100 -0.015 0.000 0.663 187 G HN 0.653 nan 8.290 nan 0.000 0.533 188 D N 0.264 120.670 120.400 0.010 0.000 2.373 188 D HA 0.420 5.058 4.640 -0.002 0.000 0.227 188 D C -0.529 175.787 176.300 0.026 0.000 1.091 188 D CA -1.994 52.017 54.000 0.019 0.000 0.840 188 D CB 1.434 42.242 40.800 0.015 0.000 1.060 188 D HN 0.047 nan 8.370 nan 0.000 0.502 189 P HA -0.202 nan 4.420 nan 0.000 0.214 189 P C 0.775 178.100 177.300 0.041 0.000 1.172 189 P CA 1.650 64.772 63.100 0.037 0.000 0.925 189 P CB 0.207 31.930 31.700 0.038 0.000 0.793 190 D N -1.308 119.117 120.400 0.042 0.000 2.289 190 D HA -0.110 4.529 4.640 -0.002 0.000 0.207 190 D C 1.738 178.067 176.300 0.048 0.000 0.966 190 D CA 0.766 54.797 54.000 0.051 0.000 0.868 190 D CB -0.982 39.846 40.800 0.047 0.000 0.943 190 D HN 0.198 nan 8.370 nan 0.000 0.514 191 E N -0.197 120.025 120.200 0.036 0.000 2.038 191 E HA -0.180 4.168 4.350 -0.002 0.000 0.195 191 E C 1.869 178.491 176.600 0.036 0.000 1.000 191 E CA 1.427 57.846 56.400 0.031 0.000 0.803 191 E CB -0.179 29.534 29.700 0.021 0.000 0.750 191 E HN 0.359 nan 8.360 nan 0.000 0.448 192 C N 0.412 119.731 119.300 0.032 0.000 2.413 192 C HA -0.128 4.331 4.460 -0.002 0.000 0.277 192 C C 2.728 177.747 174.990 0.048 0.000 1.228 192 C CA 0.693 59.728 59.018 0.028 0.000 1.731 192 C CB -0.991 26.759 27.740 0.016 0.000 2.042 192 C HN 0.463 nan 8.230 nan 0.000 0.468 193 R N 1.190 121.731 120.500 0.068 0.000 2.122 193 R HA -0.199 4.140 4.340 -0.002 0.000 0.236 193 R C 1.716 178.121 176.300 0.174 0.000 1.129 193 R CA 2.639 58.834 56.100 0.159 0.000 0.925 193 R CB -0.718 29.686 30.300 0.173 0.000 0.850 193 R HN 0.455 nan 8.270 nan 0.000 0.431 194 D N 0.053 120.519 120.400 0.110 0.000 2.158 194 D HA -0.200 4.439 4.640 -0.002 0.000 0.197 194 D C 1.957 178.303 176.300 0.077 0.000 0.995 194 D CA 1.247 55.297 54.000 0.083 0.000 0.846 194 D CB -0.353 40.480 40.800 0.055 0.000 0.941 194 D HN 0.271 nan 8.370 nan 0.000 0.456 195 Q N 0.029 119.870 119.800 0.069 0.000 2.119 195 Q HA -0.059 4.280 4.340 -0.002 0.000 0.201 195 Q C 2.039 178.085 176.000 0.076 0.000 0.972 195 Q CA 1.152 56.989 55.803 0.058 0.000 0.847 195 Q CB -0.597 28.166 28.738 0.042 0.000 0.903 195 Q HN 0.302 nan 8.270 nan 0.000 0.433 196 C N -0.465 118.902 119.300 0.111 0.000 2.440 196 C HA -0.004 4.455 4.460 -0.002 0.000 0.278 196 C C 2.512 177.611 174.990 0.182 0.000 1.295 196 C CA 0.397 59.508 59.018 0.155 0.000 1.738 196 C CB -1.089 26.760 27.740 0.182 0.000 1.987 196 C HN 0.507 nan 8.230 nan 0.000 0.492 197 L N 0.368 121.701 121.223 0.184 0.000 2.141 197 L HA -0.130 4.209 4.340 -0.002 0.000 0.209 197 L C 2.788 179.686 176.870 0.046 0.000 1.094 197 L CA 1.285 56.179 54.840 0.090 0.000 0.763 197 L CB -0.622 41.469 42.059 0.053 0.000 0.908 197 L HN 0.335 nan 8.230 nan 0.000 0.437 198 R N 0.279 120.809 120.500 0.050 0.000 2.092 198 R HA -0.191 4.147 4.340 -0.002 0.000 0.231 198 R C 2.190 178.499 176.300 0.015 0.000 1.119 198 R CA 1.405 57.522 56.100 0.028 0.000 0.970 198 R CB 0.014 30.332 30.300 0.029 0.000 0.864 198 R HN 0.309 nan 8.270 nan 0.000 0.440 199 E N 0.101 120.319 120.200 0.030 0.000 2.107 199 E HA -0.145 4.204 4.350 -0.002 0.000 0.191 199 E C 1.926 178.528 176.600 0.005 0.000 0.982 199 E CA 0.681 57.094 56.400 0.022 0.000 0.809 199 E CB 0.022 29.747 29.700 0.042 0.000 0.756 199 E HN 0.316 nan 8.360 nan 0.000 0.459 200 L N 0.266 121.498 121.223 0.016 0.000 2.017 200 L HA -0.170 4.168 4.340 -0.002 0.000 0.208 200 L C 2.413 179.228 176.870 -0.092 0.000 1.073 200 L CA 1.433 56.265 54.840 -0.014 0.000 0.745 200 L CB -0.459 41.604 42.059 0.007 0.000 0.894 200 L HN 0.217 nan 8.230 nan 0.000 0.432 201 A N -0.798 121.971 122.820 -0.086 0.000 1.917 201 A HA -0.276 4.043 4.320 -0.002 0.000 0.219 201 A C 2.101 179.567 177.584 -0.197 0.000 1.182 201 A CA 1.622 53.572 52.037 -0.146 0.000 0.633 201 A CB -0.517 18.462 19.000 -0.035 0.000 0.819 201 A HN 0.536 nan 8.150 nan 0.000 0.448 202 Q N -0.679 119.056 119.800 -0.108 0.000 2.084 202 Q HA -0.121 4.218 4.340 -0.002 0.000 0.202 202 Q C 2.218 178.139 176.000 -0.133 0.000 0.978 202 Q CA 1.373 57.116 55.803 -0.099 0.000 0.844 202 Q CB -0.525 28.183 28.738 -0.049 0.000 0.898 202 Q HN 0.754 nan 8.270 nan 0.000 0.426 203 L N 0.132 121.287 121.223 -0.113 0.000 2.017 203 L HA -0.213 4.126 4.340 -0.002 0.000 0.208 203 L C 2.118 178.895 176.870 -0.156 0.000 1.073 203 L CA 0.835 55.620 54.840 -0.092 0.000 0.745 203 L CB -0.204 41.813 42.059 -0.070 0.000 0.894 203 L HN 0.210 nan 8.230 nan 0.000 0.432 204 L N 0.262 121.303 121.223 -0.303 0.000 1.994 204 L HA -0.251 4.088 4.340 -0.002 0.000 0.208 204 L C 2.521 179.026 176.870 -0.608 0.000 1.071 204 L CA 1.916 56.435 54.840 -0.535 0.000 0.745 204 L CB -1.227 40.260 42.059 -0.954 0.000 0.892 204 L HN 0.343 nan 8.230 nan 0.000 0.431 205 E N 0.849 120.666 120.200 -0.640 0.000 2.068 205 E HA -0.276 4.073 4.350 -0.002 0.000 0.207 205 E C 1.855 178.427 176.600 -0.046 0.000 1.032 205 E CA 2.252 58.524 56.400 -0.213 0.000 0.839 205 E CB -0.207 29.433 29.700 -0.100 0.000 0.758 205 E HN 0.684 nan 8.360 nan 0.000 0.457 206 E N -2.062 118.006 120.200 -0.219 0.000 2.489 206 E HA -0.037 4.311 4.350 -0.002 0.000 0.193 206 E C 0.607 176.766 176.600 -0.736 0.000 1.057 206 E CA 0.514 56.656 56.400 -0.430 0.000 0.866 206 E CB 0.106 29.484 29.700 -0.537 0.000 0.916 206 E HN 0.431 nan 8.360 nan 0.000 0.500 207 H N -0.255 118.767 119.070 -0.080 0.000 3.540 207 H HA 0.041 4.596 4.556 -0.002 0.000 0.259 207 H C 1.453 176.745 175.328 -0.059 0.000 1.197 207 H CA 0.306 56.289 56.048 -0.109 0.000 1.136 207 H CB 0.102 29.700 29.762 -0.274 0.000 1.605 207 H HN 0.358 nan 8.280 nan 0.000 0.657 208 H N 1.559 120.615 119.070 -0.022 0.000 2.387 208 H HA -0.062 4.493 4.556 -0.002 0.000 0.299 208 H C 0.934 176.222 175.328 -0.068 0.000 1.099 208 H CA 1.175 57.214 56.048 -0.015 0.000 1.315 208 H CB -0.147 29.672 29.762 0.096 0.000 1.380 208 H HN 0.354 nan 8.280 nan 0.000 0.513 209 E N 0.647 120.502 120.200 -0.575 0.000 2.333 209 E HA -0.139 4.209 4.350 -0.002 0.000 0.198 209 E C 1.467 177.898 176.600 -0.282 0.000 1.007 209 E CA 0.779 56.909 56.400 -0.449 0.000 0.845 209 E CB 0.066 29.523 29.700 -0.404 0.000 0.766 209 E HN 0.684 nan 8.360 nan 0.000 0.507 210 E N -0.006 120.092 120.200 -0.171 0.000 2.498 210 E HA 0.134 4.482 4.350 -0.002 0.000 0.203 210 E C -0.141 176.380 176.600 -0.132 0.000 1.013 210 E CA -0.162 56.175 56.400 -0.105 0.000 0.927 210 E CB 0.656 30.379 29.700 0.039 0.000 1.012 210 E HN 0.076 nan 8.360 nan 0.000 0.482 211 I N 0.727 121.195 120.570 -0.170 0.000 2.339 211 I HA 0.219 4.388 4.170 -0.002 0.000 0.290 211 I C 0.855 176.755 176.117 -0.362 0.000 0.994 211 I CA -0.374 60.822 61.300 -0.173 0.000 1.191 211 I CB 1.799 39.797 38.000 -0.004 0.000 1.343 211 I HN 0.006 nan 8.210 nan 0.000 0.458 212 A N 5.318 127.853 122.820 -0.474 0.000 1.898 212 A HA 0.571 4.890 4.320 -0.002 0.000 0.214 212 A C 0.984 178.574 177.584 0.009 0.000 1.183 212 A CA 1.189 53.012 52.037 -0.358 0.000 0.622 212 A CB 0.081 18.869 19.000 -0.353 0.000 0.824 212 A HN 0.765 nan 8.150 nan 0.000 0.444 213 A N -1.946 120.786 122.820 -0.147 0.000 2.610 213 A HA 0.626 4.945 4.320 -0.002 0.000 0.291 213 A C -1.353 176.343 177.584 0.187 0.000 1.086 213 A CA -0.353 51.767 52.037 0.138 0.000 0.677 213 A CB 0.440 19.630 19.000 0.316 0.000 1.278 213 A HN 0.872 nan 8.150 nan 0.000 0.414 214 L N 0.581 121.920 121.223 0.193 0.000 2.346 214 L HA 0.841 5.180 4.340 -0.002 0.000 0.276 214 L C -0.255 176.723 176.870 0.180 0.000 1.006 214 L CA -0.293 54.657 54.840 0.184 0.000 0.817 214 L CB 1.982 44.114 42.059 0.122 0.000 1.272 214 L HN 0.739 nan 8.230 nan 0.000 0.421 215 S N 5.424 121.228 115.700 0.174 0.000 2.472 215 S HA 0.749 5.217 4.470 -0.002 0.000 0.303 215 S C -0.885 173.780 174.600 0.108 0.000 1.099 215 S CA -0.611 57.668 58.200 0.132 0.000 1.077 215 S CB 1.003 64.273 63.200 0.117 0.000 1.031 215 S HN 0.657 nan 8.310 nan 0.000 0.487 216 I N 2.773 123.398 120.570 0.093 0.000 2.787 216 I HA 0.338 4.507 4.170 -0.002 0.000 0.294 216 I C -0.819 175.348 176.117 0.083 0.000 1.365 216 I CA -0.579 60.778 61.300 0.095 0.000 1.029 216 I CB 1.971 40.036 38.000 0.109 0.000 1.313 216 I HN 0.657 nan 8.210 nan 0.000 0.431 217 E N 3.349 123.599 120.200 0.082 0.000 2.398 217 E HA 0.064 4.412 4.350 -0.002 0.000 0.263 217 E C -0.421 176.223 176.600 0.074 0.000 1.046 217 E CA -0.020 56.424 56.400 0.074 0.000 0.908 217 E CB 1.014 30.751 29.700 0.062 0.000 0.963 217 E HN 0.390 nan 8.360 nan 0.000 0.431 218 S N 3.701 119.441 115.700 0.067 0.000 2.416 218 S HA 0.065 4.534 4.470 -0.002 0.000 0.302 218 S C 0.777 175.414 174.600 0.063 0.000 1.120 218 S CA -0.181 58.059 58.200 0.066 0.000 1.067 218 S CB -0.103 63.135 63.200 0.064 0.000 1.057 218 S HN 0.595 nan 8.310 nan 0.000 0.518 219 M N 2.744 122.386 119.600 0.071 0.000 2.860 219 M HA -0.182 4.296 4.480 -0.002 0.000 0.166 219 M C -0.264 176.036 176.300 0.000 0.000 0.669 219 M CA 1.322 56.648 55.300 0.043 0.000 0.635 219 M CB -2.143 30.473 32.600 0.027 0.000 2.308 219 M HN 0.424 nan 8.290 nan 0.000 0.268 220 V N 1.611 121.520 119.914 -0.009 0.000 2.569 220 V HA 0.336 4.455 4.120 -0.002 0.000 0.301 220 V C 0.087 176.156 176.094 -0.042 0.000 1.044 220 V CA -0.754 61.518 62.300 -0.048 0.000 0.874 220 V CB 1.971 33.745 31.823 -0.081 0.000 1.002 220 V HN 0.277 nan 8.190 nan 0.000 0.424 221 Q N 2.744 122.510 119.800 -0.056 0.000 2.323 221 Q HA 0.334 4.672 4.340 -0.002 0.000 0.257 221 Q C 1.210 177.170 176.000 -0.066 0.000 1.022 221 Q CA 0.276 56.051 55.803 -0.046 0.000 0.919 221 Q CB 1.628 30.325 28.738 -0.069 0.000 1.220 221 Q HN 0.957 nan 8.270 nan 0.000 0.427 222 G N 2.158 110.937 108.800 -0.036 0.000 2.547 222 G HA2 -0.205 3.754 3.960 -0.002 0.000 0.214 222 G HA3 -0.205 3.754 3.960 -0.002 0.000 0.214 222 G C 1.267 176.206 174.900 0.066 0.000 1.254 222 G CA 0.696 45.745 45.100 -0.085 0.000 0.817 222 G HN 0.667 nan 8.290 nan 0.000 0.551 223 A N 0.433 123.371 122.820 0.197 0.000 1.978 223 A HA 0.004 4.323 4.320 -0.002 0.000 0.220 223 A C 2.534 180.162 177.584 0.073 0.000 1.170 223 A CA 2.213 54.356 52.037 0.178 0.000 0.636 223 A CB -0.552 18.509 19.000 0.102 0.000 0.810 223 A HN 0.305 nan 8.150 nan 0.000 0.448 224 S N -1.596 114.115 115.700 0.018 0.000 2.547 224 S HA 0.298 4.767 4.470 -0.002 0.000 0.235 224 S C 1.170 175.727 174.600 -0.071 0.000 0.980 224 S CA 0.960 59.136 58.200 -0.040 0.000 0.941 224 S CB -0.135 63.010 63.200 -0.092 0.000 0.763 224 S HN 1.670 nan 8.310 nan 0.000 0.532 225 G N 1.414 110.192 108.800 -0.036 0.000 2.245 225 G HA2 -0.149 3.810 3.960 -0.002 0.000 0.130 225 G HA3 -0.149 3.810 3.960 -0.002 0.000 0.130 225 G C 0.103 174.959 174.900 -0.073 0.000 1.040 225 G CA -0.444 44.635 45.100 -0.034 0.000 0.713 225 G HN 0.172 nan 8.290 nan 0.000 0.488 226 M N -1.090 118.452 119.600 -0.097 0.000 2.350 226 M HA -0.165 4.313 4.480 -0.002 0.000 0.190 226 M C 0.399 176.633 176.300 -0.111 0.000 0.710 226 M CA 0.781 56.005 55.300 -0.128 0.000 0.495 226 M CB -2.103 30.423 32.600 -0.124 0.000 1.136 226 M HN 0.506 nan 8.290 nan 0.000 0.901 227 I N 0.314 120.805 120.570 -0.131 0.000 2.301 227 I HA 0.259 4.427 4.170 -0.002 0.000 0.292 227 I C 0.704 176.765 176.117 -0.093 0.000 1.046 227 I CA -0.728 60.493 61.300 -0.132 0.000 1.282 227 I CB 0.956 38.806 38.000 -0.250 0.000 1.409 227 I HN -0.006 nan 8.210 nan 0.000 0.484 228 V N 7.597 127.475 119.914 -0.061 0.000 2.508 228 V HA 0.160 4.279 4.120 -0.002 0.000 0.281 228 V C 0.641 176.706 176.094 -0.048 0.000 1.041 228 V CA -0.283 61.982 62.300 -0.057 0.000 1.016 228 V CB 1.016 32.806 31.823 -0.054 0.000 0.984 228 V HN 0.669 nan 8.190 nan 0.000 0.478 229 M N 8.183 127.755 119.600 -0.047 0.000 2.238 229 M HA 0.259 4.737 4.480 -0.002 0.000 0.347 229 M C -2.005 174.290 176.300 -0.009 0.000 1.173 229 M CA -1.291 53.978 55.300 -0.052 0.000 1.147 229 M CB 0.460 33.077 32.600 0.029 0.000 1.547 229 M HN 0.419 nan 8.290 nan 0.000 0.455 230 P HA 0.026 nan 4.420 nan 0.000 0.269 230 P C -0.899 176.449 177.300 0.080 0.000 1.215 230 P CA 0.004 63.124 63.100 0.033 0.000 0.780 230 P CB 0.322 32.041 31.700 0.033 0.000 0.898 231 E N 0.476 120.709 120.200 0.055 0.000 2.502 231 E HA 0.146 4.495 4.350 -0.002 0.000 0.261 231 E C 1.263 177.913 176.600 0.084 0.000 0.974 231 E CA 1.115 57.549 56.400 0.057 0.000 0.936 231 E CB -0.312 29.409 29.700 0.035 0.000 0.926 231 E HN 0.810 nan 8.360 nan 0.000 0.459 232 G N 2.417 111.264 108.800 0.079 0.000 2.205 232 G HA2 -0.403 3.555 3.960 -0.002 0.000 0.261 232 G HA3 -0.403 3.555 3.960 -0.002 0.000 0.261 232 G C 0.556 175.502 174.900 0.077 0.000 0.980 232 G CA 0.670 45.809 45.100 0.065 0.000 0.632 232 G HN 0.712 nan 8.290 nan 0.000 0.533 233 Y N 0.680 120.990 120.300 0.016 0.000 2.133 233 Y HA 0.154 4.703 4.550 -0.002 0.000 0.287 233 Y C 2.685 178.598 175.900 0.021 0.000 1.134 233 Y CA 2.197 60.309 58.100 0.020 0.000 1.133 233 Y CB -0.247 38.226 38.460 0.021 0.000 0.987 233 Y HN 0.269 nan 8.280 nan 0.000 0.502 234 L N -0.280 120.950 121.223 0.012 0.000 2.046 234 L HA -0.201 4.138 4.340 -0.002 0.000 0.208 234 L C 2.584 179.388 176.870 -0.109 0.000 1.077 234 L CA 1.564 56.370 54.840 -0.058 0.000 0.747 234 L CB -0.915 41.180 42.059 0.059 0.000 0.896 234 L HN 0.459 nan 8.230 nan 0.000 0.432 235 A N -0.114 122.672 122.820 -0.057 0.000 1.908 235 A HA -0.188 4.130 4.320 -0.002 0.000 0.218 235 A C 2.286 179.818 177.584 -0.087 0.000 1.181 235 A CA 1.784 53.791 52.037 -0.052 0.000 0.627 235 A CB -1.251 17.738 19.000 -0.019 0.000 0.818 235 A HN 0.515 nan 8.150 nan 0.000 0.445 236 G N -0.692 108.029 108.800 -0.132 0.000 2.418 236 G HA2 -0.123 3.836 3.960 -0.002 0.000 0.217 236 G HA3 -0.123 3.836 3.960 -0.002 0.000 0.217 236 G C 1.664 176.456 174.900 -0.181 0.000 1.158 236 G CA 1.512 46.526 45.100 -0.145 0.000 0.771 236 G HN 0.924 nan 8.290 nan 0.000 0.545 237 V N 0.860 120.595 119.914 -0.299 0.000 2.427 237 V HA -0.070 4.049 4.120 -0.002 0.000 0.248 237 V C 2.697 178.733 176.094 -0.097 0.000 1.051 237 V CA 2.488 64.655 62.300 -0.222 0.000 1.048 237 V CB -0.410 31.240 31.823 -0.288 0.000 0.666 237 V HN 0.345 nan 8.190 nan 0.000 0.456 238 R N 0.895 121.344 120.500 -0.085 0.000 2.096 238 R HA -0.195 4.144 4.340 -0.002 0.000 0.240 238 R C 2.133 178.420 176.300 -0.023 0.000 1.139 238 R CA 2.603 58.679 56.100 -0.041 0.000 0.952 238 R CB -0.899 29.377 30.300 -0.041 0.000 0.854 238 R HN 0.721 nan 8.270 nan 0.000 0.436 239 E N -0.038 120.142 120.200 -0.032 0.000 2.058 239 E HA -0.198 4.151 4.350 -0.002 0.000 0.194 239 E C 2.069 178.677 176.600 0.014 0.000 0.997 239 E CA 1.670 58.061 56.400 -0.015 0.000 0.801 239 E CB -0.222 29.465 29.700 -0.022 0.000 0.746 239 E HN 0.339 nan 8.360 nan 0.000 0.450 240 L N 0.292 121.529 121.223 0.023 0.000 2.093 240 L HA -0.193 4.145 4.340 -0.002 0.000 0.208 240 L C 2.602 179.557 176.870 0.141 0.000 1.085 240 L CA 0.636 55.535 54.840 0.098 0.000 0.755 240 L CB -0.295 41.790 42.059 0.043 0.000 0.904 240 L HN 0.312 nan 8.230 nan 0.000 0.435 241 C N -0.752 118.593 119.300 0.075 0.000 2.429 241 C HA -0.160 4.299 4.460 -0.002 0.000 0.277 241 C C 2.949 177.999 174.990 0.101 0.000 1.262 241 C CA 1.406 60.479 59.018 0.091 0.000 1.733 241 C CB -0.800 26.976 27.740 0.061 0.000 2.010 241 C HN 0.520 nan 8.230 nan 0.000 0.483 242 T N 0.369 114.959 114.554 0.060 0.000 2.701 242 T HA -0.149 4.199 4.350 -0.002 0.000 0.263 242 T C 1.842 176.555 174.700 0.021 0.000 1.040 242 T CA 2.152 64.277 62.100 0.041 0.000 1.147 242 T CB -0.547 68.329 68.868 0.012 0.000 0.865 242 T HN 0.574 nan 8.240 nan 0.000 0.426 243 T N 0.884 115.434 114.554 -0.007 0.000 2.635 243 T HA -0.131 4.218 4.350 -0.002 0.000 0.267 243 T C 1.260 175.816 174.700 -0.240 0.000 1.040 243 T CA 1.392 63.412 62.100 -0.133 0.000 1.156 243 T CB -0.472 68.296 68.868 -0.166 0.000 0.863 243 T HN 0.471 nan 8.240 nan 0.000 0.430 244 Y N 0.872 121.118 120.300 -0.091 0.000 2.495 244 Y HA 0.245 4.793 4.550 -0.002 0.000 0.293 244 Y C 0.701 176.623 175.900 0.037 0.000 1.186 244 Y CA -0.552 57.457 58.100 -0.151 0.000 1.266 244 Y CB -0.156 38.166 38.460 -0.230 0.000 1.101 244 Y HN 0.154 nan 8.280 nan 0.000 0.517 245 D N 0.245 120.738 120.400 0.156 0.000 2.699 245 D HA -0.163 4.476 4.640 -0.002 0.000 0.239 245 D C -1.303 175.137 176.300 0.234 0.000 1.136 245 D CA 0.379 54.501 54.000 0.202 0.000 0.668 245 D CB -1.000 39.915 40.800 0.190 0.000 1.060 245 D HN 0.031 nan 8.370 nan 0.000 0.429 246 V N 1.329 121.374 119.914 0.219 0.000 2.604 246 V HA 0.417 4.535 4.120 -0.002 0.000 0.305 246 V C 0.785 177.011 176.094 0.220 0.000 1.043 246 V CA -0.976 61.449 62.300 0.209 0.000 0.888 246 V CB 1.954 33.855 31.823 0.131 0.000 0.995 246 V HN 0.173 nan 8.190 nan 0.000 0.429 247 L N 4.775 126.163 121.223 0.274 0.000 2.410 247 L HA 0.359 4.697 4.340 -0.002 0.000 0.273 247 L C 0.193 177.132 176.870 0.115 0.000 1.152 247 L CA 0.359 55.289 54.840 0.150 0.000 0.855 247 L CB 0.544 42.669 42.059 0.109 0.000 1.129 247 L HN 0.606 nan 8.230 nan 0.000 0.463 248 M N 5.215 124.852 119.600 0.062 0.000 2.063 248 M HA 0.414 4.893 4.480 -0.002 0.000 0.348 248 M C -0.770 175.556 176.300 0.044 0.000 1.180 248 M CA -0.401 54.932 55.300 0.055 0.000 1.059 248 M CB 0.595 33.210 32.600 0.025 0.000 1.544 248 M HN 0.461 nan 8.290 nan 0.000 0.447 249 I N 5.627 126.242 120.570 0.075 0.000 2.315 249 I HA 0.287 4.455 4.170 -0.002 0.000 0.291 249 I C -0.704 175.444 176.117 0.052 0.000 1.006 249 I CA -0.737 60.602 61.300 0.064 0.000 1.265 249 I CB 1.306 39.366 38.000 0.100 0.000 1.387 249 I HN 0.337 nan 8.210 nan 0.000 0.475 250 V N 5.404 125.333 119.914 0.026 0.000 2.357 250 V HA 0.187 4.306 4.120 -0.002 0.000 0.284 250 V C -0.148 175.967 176.094 0.035 0.000 1.018 250 V CA -0.597 61.716 62.300 0.022 0.000 0.841 250 V CB 1.679 33.493 31.823 -0.015 0.000 0.991 250 V HN 0.606 nan 8.190 nan 0.000 0.437 251 D N 4.197 124.632 120.400 0.058 0.000 2.352 251 D HA 0.170 4.808 4.640 -0.002 0.000 0.245 251 D C 0.630 176.984 176.300 0.090 0.000 1.224 251 D CA 0.002 54.049 54.000 0.079 0.000 0.879 251 D CB 1.053 41.904 40.800 0.085 0.000 1.057 251 D HN 0.562 nan 8.370 nan 0.000 0.491 252 E N 2.899 123.164 120.200 0.107 0.000 2.558 252 E HA 0.045 4.393 4.350 -0.002 0.000 0.205 252 E C 1.703 178.421 176.600 0.197 0.000 1.006 252 E CA -0.052 56.432 56.400 0.140 0.000 0.961 252 E CB 0.922 30.713 29.700 0.152 0.000 1.044 252 E HN 0.334 nan 8.360 nan 0.000 0.465 253 V N 1.178 121.209 119.914 0.195 0.000 2.282 253 V HA -0.311 3.808 4.120 -0.002 0.000 0.249 253 V C 2.359 178.604 176.094 0.252 0.000 1.057 253 V CA 2.466 64.904 62.300 0.230 0.000 1.032 253 V CB -0.542 31.394 31.823 0.189 0.000 0.645 253 V HN 0.327 nan 8.190 nan 0.000 0.447 254 A N 0.345 123.309 122.820 0.239 0.000 1.903 254 A HA -0.109 4.209 4.320 -0.002 0.000 0.213 254 A C 2.417 180.090 177.584 0.148 0.000 1.185 254 A CA 1.774 53.965 52.037 0.257 0.000 0.628 254 A CB -0.748 18.412 19.000 0.266 0.000 0.830 254 A HN 0.605 nan 8.150 nan 0.000 0.446 255 T N -2.151 112.469 114.554 0.109 0.000 3.023 255 T HA 0.256 4.605 4.350 -0.002 0.000 0.266 255 T C 1.193 175.924 174.700 0.052 0.000 1.093 255 T CA 0.531 62.669 62.100 0.064 0.000 1.129 255 T CB -0.681 68.224 68.868 0.062 0.000 0.899 255 T HN 0.456 nan 8.240 nan 0.000 0.491 256 G N 0.535 109.386 108.800 0.085 0.000 2.664 256 G HA2 0.381 4.340 3.960 -0.002 0.000 0.242 256 G HA3 0.381 4.340 3.960 -0.002 0.000 0.242 256 G C -0.370 174.427 174.900 -0.172 0.000 1.225 256 G CA -0.797 44.227 45.100 -0.128 0.000 0.849 256 G HN 0.415 nan 8.290 nan 0.000 0.581 257 F N -0.690 118.967 119.950 -0.488 0.000 2.905 257 F HA -0.192 4.334 4.527 -0.002 0.000 0.291 257 F C 1.733 177.490 175.800 -0.071 0.000 1.002 257 F CA 1.374 59.085 58.000 -0.481 0.000 0.978 257 F CB -1.533 37.248 39.000 -0.364 0.000 1.036 257 F HN 1.638 nan 8.300 nan 0.000 0.820 258 G N -0.879 107.904 108.800 -0.029 0.000 2.225 258 G HA2 -0.447 3.512 3.960 -0.002 0.000 0.254 258 G HA3 -0.447 3.512 3.960 -0.002 0.000 0.254 258 G C 1.025 175.922 174.900 -0.006 0.000 0.988 258 G CA 0.653 45.815 45.100 0.103 0.000 0.625 258 G HN 0.686 nan 8.290 nan 0.000 0.527 259 R N 1.526 122.038 120.500 0.020 0.000 2.117 259 R HA -0.081 4.258 4.340 -0.002 0.000 0.243 259 R C 2.542 178.839 176.300 -0.005 0.000 1.143 259 R CA 3.014 59.123 56.100 0.015 0.000 0.968 259 R CB -0.935 29.388 30.300 0.038 0.000 0.863 259 R HN 0.835 nan 8.270 nan 0.000 0.444 260 T N -4.003 110.561 114.554 0.016 0.000 3.186 260 T HA 0.336 4.684 4.350 -0.002 0.000 0.257 260 T C 1.014 175.790 174.700 0.126 0.000 1.029 260 T CA 0.185 62.334 62.100 0.083 0.000 0.916 260 T CB 0.290 69.257 68.868 0.165 0.000 1.041 260 T HN 0.434 nan 8.240 nan 0.000 0.562 261 G N 1.132 109.920 108.800 -0.020 0.000 2.143 261 G HA2 -0.179 3.780 3.960 -0.002 0.000 0.249 261 G HA3 -0.179 3.780 3.960 -0.002 0.000 0.249 261 G C -0.141 174.697 174.900 -0.104 0.000 0.981 261 G CA 0.009 45.072 45.100 -0.062 0.000 0.665 261 G HN 0.629 nan 8.290 nan 0.000 0.528 262 K N -1.235 119.075 120.400 -0.151 0.000 2.482 262 K HA 0.631 4.950 4.320 -0.002 0.000 0.257 262 K C 0.905 177.375 176.600 -0.217 0.000 0.969 262 K CA -0.843 55.298 56.287 -0.244 0.000 0.842 262 K CB 1.335 33.555 32.500 -0.466 0.000 1.359 262 K HN 0.047 nan 8.250 nan 0.000 0.441 263 M N 0.684 120.132 119.600 -0.253 0.000 2.065 263 M HA 0.027 4.506 4.480 -0.002 0.000 0.259 263 M C -0.376 175.428 176.300 -0.827 0.000 1.069 263 M CA 1.945 56.962 55.300 -0.472 0.000 1.110 263 M CB -0.009 32.321 32.600 -0.450 0.000 1.328 263 M HN 0.433 nan 8.290 nan 0.000 0.405 264 F N -1.151 118.633 119.950 -0.277 0.000 2.495 264 F HA 0.567 5.093 4.527 -0.002 0.000 0.327 264 F C 1.071 176.764 175.800 -0.179 0.000 1.103 264 F CA -0.594 57.244 58.000 -0.271 0.000 0.949 264 F CB 0.948 39.750 39.000 -0.329 0.000 1.142 264 F HN 0.071 nan 8.300 nan 0.000 0.457 265 A N 0.869 123.740 122.820 0.086 0.000 2.019 265 A HA -0.189 4.129 4.320 -0.002 0.000 0.219 265 A C 2.006 179.684 177.584 0.155 0.000 1.164 265 A CA 1.757 53.890 52.037 0.160 0.000 0.644 265 A CB -1.342 17.759 19.000 0.169 0.000 0.805 265 A HN 0.993 nan 8.150 nan 0.000 0.449 266 C N -0.974 118.371 119.300 0.075 0.000 2.472 266 C HA 0.084 4.542 4.460 -0.002 0.000 0.278 266 C C 1.912 176.905 174.990 0.006 0.000 1.447 266 C CA 0.500 59.540 59.018 0.036 0.000 1.773 266 C CB -1.542 26.185 27.740 -0.021 0.000 1.793 266 C HN 0.649 nan 8.230 nan 0.000 0.544 267 E N 0.312 120.489 120.200 -0.037 0.000 2.204 267 E HA -0.178 4.171 4.350 -0.002 0.000 0.195 267 E C 1.860 178.405 176.600 -0.092 0.000 0.990 267 E CA 1.110 57.455 56.400 -0.092 0.000 0.821 267 E CB -0.346 29.264 29.700 -0.149 0.000 0.750 267 E HN 0.764 nan 8.360 nan 0.000 0.477 268 H N 0.799 119.861 119.070 -0.014 0.000 2.390 268 H HA -0.094 4.461 4.556 -0.002 0.000 0.298 268 H C 1.041 176.364 175.328 -0.009 0.000 1.106 268 H CA 1.212 57.252 56.048 -0.012 0.000 1.297 268 H CB 0.231 29.988 29.762 -0.008 0.000 1.375 268 H HN 0.300 nan 8.280 nan 0.000 0.509 269 E N -0.195 120.071 120.200 0.110 0.000 2.693 269 E HA 0.076 4.425 4.350 -0.002 0.000 0.214 269 E C -0.498 176.113 176.600 0.018 0.000 0.990 269 E CA -0.239 56.195 56.400 0.057 0.000 1.047 269 E CB 0.233 29.967 29.700 0.056 0.000 1.039 269 E HN 0.449 nan 8.360 nan 0.000 0.475 270 N N 0.881 119.582 118.700 0.001 0.000 2.727 270 N HA -0.172 4.567 4.740 -0.002 0.000 0.249 270 N C -0.382 175.111 175.510 -0.028 0.000 1.048 270 N CA 0.487 53.525 53.050 -0.021 0.000 0.714 270 N CB -1.091 37.385 38.487 -0.020 0.000 0.959 270 N HN 0.109 nan 8.380 nan 0.000 0.544 271 V N -0.143 119.754 119.914 -0.028 0.000 2.567 271 V HA 0.291 4.410 4.120 -0.002 0.000 0.289 271 V C -0.151 175.904 176.094 -0.064 0.000 1.049 271 V CA -0.308 61.970 62.300 -0.038 0.000 0.969 271 V CB 1.711 33.518 31.823 -0.027 0.000 0.995 271 V HN 0.105 nan 8.190 nan 0.000 0.471 272 Q N 6.711 126.472 119.800 -0.066 0.000 2.400 272 Q HA 0.465 4.803 4.340 -0.002 0.000 0.255 272 Q C -2.539 173.412 176.000 -0.082 0.000 1.008 272 Q CA -1.789 53.962 55.803 -0.087 0.000 0.841 272 Q CB 1.458 30.151 28.738 -0.075 0.000 1.220 272 Q HN 0.662 nan 8.270 nan 0.000 0.474 273 P HA 0.079 nan 4.420 nan 0.000 0.272 273 P C 0.247 177.498 177.300 -0.082 0.000 1.230 273 P CA -0.203 62.846 63.100 -0.084 0.000 0.788 273 P CB 1.085 32.719 31.700 -0.109 0.000 0.949 274 D N 0.005 120.367 120.400 -0.063 0.000 2.216 274 D HA 0.076 4.714 4.640 -0.002 0.000 0.208 274 D C 0.431 176.683 176.300 -0.080 0.000 0.960 274 D CA 1.245 55.195 54.000 -0.083 0.000 0.861 274 D CB 0.305 41.049 40.800 -0.093 0.000 0.985 274 D HN 0.222 nan 8.370 nan 0.000 0.493 275 L N 0.401 121.593 121.223 -0.052 0.000 2.431 275 L HA 0.467 4.805 4.340 -0.002 0.000 0.266 275 L C -0.765 176.099 176.870 -0.009 0.000 0.978 275 L CA -0.419 54.404 54.840 -0.029 0.000 0.822 275 L CB 3.057 45.099 42.059 -0.028 0.000 1.310 275 L HN -0.194 nan 8.230 nan 0.000 0.409 276 M N 2.597 122.217 119.600 0.035 0.000 2.267 276 M HA 0.758 5.236 4.480 -0.002 0.000 0.289 276 M C -1.385 175.011 176.300 0.159 0.000 1.043 276 M CA -0.372 54.945 55.300 0.029 0.000 0.928 276 M CB 2.144 34.651 32.600 -0.154 0.000 1.613 276 M HN 0.691 nan 8.290 nan 0.000 0.450 277 A N 3.457 126.350 122.820 0.121 0.000 2.305 277 A HA 0.963 5.282 4.320 -0.002 0.000 0.322 277 A C -0.918 176.795 177.584 0.215 0.000 1.187 277 A CA -0.336 51.795 52.037 0.157 0.000 0.825 277 A CB 0.929 19.997 19.000 0.113 0.000 1.164 277 A HN 0.996 nan 8.150 nan 0.000 0.498 278 A N 1.097 124.087 122.820 0.283 0.000 2.556 278 A HA 0.989 5.308 4.320 -0.002 0.000 0.294 278 A C 0.128 177.920 177.584 0.347 0.000 1.091 278 A CA 0.030 52.304 52.037 0.395 0.000 0.704 278 A CB 1.515 20.899 19.000 0.641 0.000 1.300 278 A HN 2.298 nan 8.150 nan 0.000 0.406 279 G N -0.622 108.405 108.800 0.377 0.000 2.619 279 G HA2 0.467 4.426 3.960 -0.002 0.000 0.146 279 G HA3 0.467 4.426 3.960 -0.002 0.000 0.146 279 G C 0.190 175.220 174.900 0.217 0.000 1.192 279 G CA 0.477 45.727 45.100 0.249 0.000 1.063 279 G HN 0.946 nan 8.290 nan 0.000 0.538 280 K N -1.039 119.446 120.400 0.141 0.000 4.822 280 K HA -0.318 4.001 4.320 -0.002 0.000 0.252 280 K C 1.949 178.593 176.600 0.074 0.000 0.687 280 K CA 2.290 58.647 56.287 0.116 0.000 0.808 280 K CB -1.603 30.999 32.500 0.170 0.000 0.777 280 K HN 0.967 nan 8.250 nan 0.000 0.840 281 G N 1.014 109.884 108.800 0.118 0.000 2.625 281 G HA2 -0.132 3.826 3.960 -0.002 0.000 0.214 281 G HA3 -0.132 3.826 3.960 -0.002 0.000 0.214 281 G C 1.255 175.962 174.900 -0.322 0.000 1.132 281 G CA 0.788 45.906 45.100 0.030 0.000 0.782 281 G HN 0.499 nan 8.290 nan 0.000 0.538 282 I N 1.502 121.725 120.570 -0.578 0.000 2.264 282 I HA -0.169 3.999 4.170 -0.002 0.000 0.248 282 I C 2.449 178.265 176.117 -0.502 0.000 1.111 282 I CA 1.869 62.502 61.300 -1.111 0.000 1.382 282 I CB 0.116 37.796 38.000 -0.532 0.000 1.060 282 I HN 0.259 nan 8.210 nan 0.000 0.418 283 T N -2.341 112.083 114.554 -0.216 0.000 3.244 283 T HA 0.366 4.715 4.350 -0.002 0.000 0.254 283 T C 1.315 175.988 174.700 -0.045 0.000 1.024 283 T CA 0.154 62.198 62.100 -0.093 0.000 0.920 283 T CB 0.087 68.950 68.868 -0.008 0.000 1.042 283 T HN 0.600 nan 8.240 nan 0.000 0.572 284 G N 0.907 109.682 108.800 -0.042 0.000 2.186 284 G HA2 -0.027 3.931 3.960 -0.002 0.000 0.266 284 G HA3 -0.027 3.931 3.960 -0.002 0.000 0.266 284 G C 1.061 176.019 174.900 0.097 0.000 0.982 284 G CA 0.392 45.517 45.100 0.041 0.000 0.670 284 G HN 1.877 nan 8.290 nan 0.000 0.533 285 G N -2.504 106.362 108.800 0.111 0.000 2.163 285 G HA2 -0.213 3.745 3.960 -0.002 0.000 0.213 285 G HA3 -0.213 3.745 3.960 -0.002 0.000 0.213 285 G C 0.734 175.776 174.900 0.236 0.000 0.991 285 G CA 0.817 46.003 45.100 0.143 0.000 0.653 285 G HN 0.778 nan 8.290 nan 0.000 0.518 286 Y N -0.202 120.100 120.300 0.004 0.000 2.347 286 Y HA 0.580 5.129 4.550 -0.002 0.000 0.294 286 Y C 1.672 177.569 175.900 -0.004 0.000 1.117 286 Y CA 0.738 58.846 58.100 0.013 0.000 1.184 286 Y CB 0.297 38.766 38.460 0.016 0.000 1.047 286 Y HN 0.275 nan 8.280 nan 0.000 0.546 287 L N 0.084 121.393 121.223 0.144 0.000 2.415 287 L HA 0.394 4.733 4.340 -0.002 0.000 0.256 287 L C -2.644 174.239 176.870 0.021 0.000 1.010 287 L CA -2.180 52.692 54.840 0.054 0.000 0.826 287 L CB 2.634 44.724 42.059 0.052 0.000 1.405 287 L HN -0.234 nan 8.230 nan 0.000 0.410 288 P HA 0.335 nan 4.420 nan 0.000 0.284 288 P C -1.174 176.128 177.300 0.002 0.000 1.343 288 P CA -0.009 63.083 63.100 -0.013 0.000 0.826 288 P CB 0.367 32.039 31.700 -0.048 0.000 0.956 289 I N 2.364 122.954 120.570 0.033 0.000 2.686 289 I HA 0.721 4.890 4.170 -0.002 0.000 0.295 289 I C -0.225 175.960 176.117 0.113 0.000 1.114 289 I CA -1.028 60.315 61.300 0.072 0.000 1.038 289 I CB 2.101 40.137 38.000 0.061 0.000 1.238 289 I HN 0.296 nan 8.210 nan 0.000 0.420 290 A N 5.003 127.923 122.820 0.167 0.000 2.566 290 A HA 0.918 5.237 4.320 -0.002 0.000 0.292 290 A C -1.662 176.029 177.584 0.179 0.000 1.112 290 A CA -0.537 51.603 52.037 0.171 0.000 0.707 290 A CB 2.151 21.232 19.000 0.135 0.000 1.302 290 A HN 0.346 nan 8.150 nan 0.000 0.409 291 V N 0.466 120.444 119.914 0.107 0.000 2.760 291 V HA 0.604 4.723 4.120 -0.002 0.000 0.309 291 V C -0.489 175.554 176.094 -0.085 0.000 1.077 291 V CA -0.472 61.767 62.300 -0.103 0.000 0.910 291 V CB 2.362 33.947 31.823 -0.397 0.000 1.008 291 V HN 0.931 nan 8.190 nan 0.000 0.424 292 T N 4.822 119.316 114.554 -0.100 0.000 2.770 292 T HA 0.588 4.937 4.350 -0.002 0.000 0.297 292 T C -0.516 174.078 174.700 -0.178 0.000 0.997 292 T CA -0.058 62.006 62.100 -0.061 0.000 0.949 292 T CB 0.143 68.993 68.868 -0.030 0.000 0.941 292 T HN 0.274 nan 8.240 nan 0.000 0.457 293 F N 2.300 122.200 119.950 -0.083 0.000 2.412 293 F HA 0.600 5.126 4.527 -0.002 0.000 0.348 293 F C 0.813 176.539 175.800 -0.124 0.000 1.102 293 F CA -0.551 57.377 58.000 -0.121 0.000 1.196 293 F CB 0.755 39.645 39.000 -0.182 0.000 1.144 293 F HN 0.590 nan 8.300 nan 0.000 0.541 294 A N 1.267 124.122 122.820 0.059 0.000 2.469 294 A HA 0.719 5.038 4.320 -0.002 0.000 0.299 294 A C -0.257 177.318 177.584 -0.014 0.000 1.098 294 A CA -0.683 51.346 52.037 -0.014 0.000 0.737 294 A CB 0.906 19.868 19.000 -0.064 0.000 1.312 294 A HN 0.716 nan 8.150 nan 0.000 0.414 295 T N -1.364 113.163 114.554 -0.045 0.000 2.828 295 T HA 0.302 4.650 4.350 -0.002 0.000 0.290 295 T C 0.825 175.518 174.700 -0.011 0.000 1.019 295 T CA 0.478 62.551 62.100 -0.046 0.000 1.031 295 T CB 0.844 69.671 68.868 -0.069 0.000 1.001 295 T HN 0.643 nan 8.240 nan 0.000 0.531 296 E N 0.187 120.374 120.200 -0.021 0.000 2.110 296 E HA -0.125 4.224 4.350 -0.002 0.000 0.193 296 E C 1.654 178.311 176.600 0.094 0.000 0.988 296 E CA 1.441 57.847 56.400 0.010 0.000 0.804 296 E CB -0.514 29.162 29.700 -0.041 0.000 0.745 296 E HN 0.864 nan 8.360 nan 0.000 0.458 297 D N -0.574 119.855 120.400 0.048 0.000 2.117 297 D HA -0.129 4.509 4.640 -0.002 0.000 0.197 297 D C 1.828 178.217 176.300 0.149 0.000 0.987 297 D CA 1.266 55.310 54.000 0.073 0.000 0.829 297 D CB -0.079 40.735 40.800 0.023 0.000 0.961 297 D HN 0.283 nan 8.370 nan 0.000 0.460 298 I N -0.530 120.086 120.570 0.077 0.000 2.202 298 I HA -0.236 3.932 4.170 -0.002 0.000 0.242 298 I C 2.050 178.379 176.117 0.352 0.000 1.091 298 I CA 0.941 62.323 61.300 0.135 0.000 1.368 298 I CB -0.412 37.530 38.000 -0.097 0.000 1.058 298 I HN 0.128 nan 8.210 nan 0.000 0.410 299 Y N 2.721 123.091 120.300 0.116 0.000 2.114 299 Y HA -0.360 4.188 4.550 -0.002 0.000 0.282 299 Y C 2.563 178.607 175.900 0.241 0.000 1.165 299 Y CA 2.224 60.407 58.100 0.137 0.000 1.148 299 Y CB -0.242 38.243 38.460 0.041 0.000 0.972 299 Y HN 0.131 nan 8.280 nan 0.000 0.504 300 K N -0.063 120.509 120.400 0.287 0.000 2.283 300 K HA 0.009 4.328 4.320 -0.002 0.000 0.202 300 K C 1.998 178.662 176.600 0.106 0.000 1.048 300 K CA 1.064 57.446 56.287 0.158 0.000 0.948 300 K CB -0.515 32.055 32.500 0.117 0.000 0.742 300 K HN 0.291 nan 8.250 nan 0.000 0.458 301 A N 0.754 123.628 122.820 0.090 0.000 2.172 301 A HA 0.013 4.331 4.320 -0.002 0.000 0.216 301 A C 1.082 178.478 177.584 -0.312 0.000 1.154 301 A CA 0.634 52.579 52.037 -0.154 0.000 0.701 301 A CB -0.581 18.232 19.000 -0.312 0.000 0.789 301 A HN 0.408 nan 8.150 nan 0.000 0.465 302 F N -3.287 116.614 119.950 -0.082 0.000 2.682 302 F HA 0.266 4.792 4.527 -0.003 0.000 0.308 302 F C 0.287 176.008 175.800 -0.131 0.000 1.093 302 F CA -0.460 57.474 58.000 -0.111 0.000 1.244 302 F CB 0.274 39.203 39.000 -0.117 0.000 1.052 302 F HN 0.233 nan 8.300 nan 0.000 0.573 303 Y N 2.018 122.268 120.300 -0.082 0.000 2.434 303 Y HA 0.456 5.005 4.550 -0.002 0.000 0.341 303 Y C -0.474 175.393 175.900 -0.055 0.000 0.965 303 Y CA -0.450 57.583 58.100 -0.112 0.000 1.205 303 Y CB 0.134 38.505 38.460 -0.148 0.000 1.121 303 Y HN -0.013 nan 8.280 nan 0.000 0.507 304 D N 2.544 122.806 120.400 -0.229 0.000 2.725 304 D HA 0.097 4.736 4.640 -0.002 0.000 0.292 304 D C -1.628 174.580 176.300 -0.154 0.000 1.288 304 D CA -0.549 53.382 54.000 -0.115 0.000 0.784 304 D CB 1.726 42.484 40.800 -0.069 0.000 1.308 304 D HN 0.437 nan 8.370 nan 0.000 0.429 305 D N 1.147 121.506 120.400 -0.067 0.000 2.455 305 D HA -0.035 4.604 4.640 -0.002 0.000 0.241 305 D C 0.806 177.114 176.300 0.013 0.000 1.138 305 D CA 0.196 54.184 54.000 -0.019 0.000 0.877 305 D CB 0.523 41.329 40.800 0.010 0.000 1.187 305 D HN 0.378 nan 8.370 nan 0.000 0.451 306 Y N 2.568 122.832 120.300 -0.061 0.000 2.132 306 Y HA -0.342 4.206 4.550 -0.002 0.000 0.280 306 Y C 2.168 178.073 175.900 0.007 0.000 1.193 306 Y CA 2.450 60.536 58.100 -0.024 0.000 1.157 306 Y CB 0.052 38.515 38.460 0.005 0.000 0.966 306 Y HN 0.554 nan 8.280 nan 0.000 0.511 307 E N -1.060 119.223 120.200 0.139 0.000 2.273 307 E HA -0.257 4.091 4.350 -0.002 0.000 0.198 307 E C 1.210 177.795 176.600 -0.025 0.000 1.002 307 E CA 1.488 57.930 56.400 0.070 0.000 0.828 307 E CB -0.483 29.261 29.700 0.074 0.000 0.747 307 E HN 0.459 nan 8.360 nan 0.000 0.491 308 N N 0.346 119.011 118.700 -0.058 0.000 2.336 308 N HA 0.086 4.825 4.740 -0.002 0.000 0.189 308 N C -0.177 175.271 175.510 -0.104 0.000 1.113 308 N CA 0.207 53.215 53.050 -0.069 0.000 0.858 308 N CB 0.330 38.783 38.487 -0.058 0.000 0.970 308 N HN 0.103 nan 8.380 nan 0.000 0.471 309 L N -0.134 120.992 121.223 -0.161 0.000 3.737 309 L HA -0.254 4.084 4.340 -0.002 0.000 0.418 309 L C 0.927 177.716 176.870 -0.136 0.000 1.216 309 L CA 0.693 55.440 54.840 -0.155 0.000 0.915 309 L CB -1.127 40.892 42.059 -0.068 0.000 1.834 309 L HN 0.022 nan 8.230 nan 0.000 0.943 310 K N -1.574 118.724 120.400 -0.171 0.000 2.379 310 K HA 0.255 4.574 4.320 -0.002 0.000 0.194 310 K C 0.864 177.423 176.600 -0.067 0.000 1.031 310 K CA 0.273 56.470 56.287 -0.149 0.000 1.037 310 K CB -0.003 32.402 32.500 -0.158 0.000 0.824 310 K HN 0.406 nan 8.250 nan 0.000 0.516 311 T N 2.142 116.550 114.554 -0.244 0.000 2.946 311 T HA -0.045 4.303 4.350 -0.002 0.000 0.311 311 T C -0.095 174.458 174.700 -0.244 0.000 1.063 311 T CA -0.022 61.845 62.100 -0.388 0.000 1.139 311 T CB 0.165 68.427 68.868 -1.010 0.000 0.994 311 T HN 0.007 nan 8.240 nan 0.000 0.547 312 F N 4.100 123.933 119.950 -0.194 0.000 2.406 312 F HA 0.385 4.911 4.527 -0.002 0.000 0.358 312 F C -0.460 175.286 175.800 -0.090 0.000 1.161 312 F CA -1.882 56.079 58.000 -0.065 0.000 1.185 312 F CB -0.576 38.238 39.000 -0.310 0.000 1.421 312 F HN 0.518 nan 8.300 nan 0.000 0.576 313 F N 5.359 125.148 119.950 -0.270 0.000 2.626 313 F HA 0.233 4.759 4.527 -0.002 0.000 0.353 313 F C 0.035 175.308 175.800 -0.880 0.000 1.230 313 F CA -0.003 57.750 58.000 -0.411 0.000 1.298 313 F CB -0.463 38.339 39.000 -0.330 0.000 1.670 313 F HN 0.488 nan 8.300 nan 0.000 0.633 314 H N -0.603 118.302 119.070 -0.274 0.000 3.017 314 H HA 0.802 5.356 4.556 -0.002 0.000 0.346 314 H C 0.169 175.491 175.328 -0.012 0.000 1.286 314 H CA -0.651 55.210 56.048 -0.312 0.000 1.120 314 H CB 2.016 31.341 29.762 -0.728 0.000 1.860 314 H HN 0.402 nan 8.280 nan 0.000 0.542 315 G N -0.075 108.759 108.800 0.057 0.000 2.339 315 G HA2 0.196 4.154 3.960 -0.002 0.000 0.275 315 G HA3 0.196 4.154 3.960 -0.002 0.000 0.275 315 G C -2.065 172.625 174.900 -0.349 0.000 1.323 315 G CA -0.896 44.268 45.100 0.107 0.000 0.927 315 G HN 0.652 nan 8.290 nan 0.000 0.486 316 H N -1.031 118.125 119.070 0.143 0.000 3.016 316 H HA 0.511 5.065 4.556 -0.002 0.000 0.362 316 H C 1.342 176.698 175.328 0.047 0.000 1.233 316 H CA 0.057 56.163 56.048 0.097 0.000 1.124 316 H CB 1.886 31.723 29.762 0.125 0.000 1.850 316 H HN 0.801 nan 8.280 nan 0.000 0.549 317 S N 0.589 116.358 115.700 0.114 0.000 2.402 317 S HA -0.136 4.333 4.470 -0.002 0.000 0.229 317 S C 1.004 175.488 174.600 -0.193 0.000 1.021 317 S CA 1.028 59.181 58.200 -0.078 0.000 0.974 317 S CB -0.209 62.875 63.200 -0.195 0.000 0.800 317 S HN 0.551 nan 8.310 nan 0.000 0.484 318 Y N 2.428 122.729 120.300 0.002 0.000 2.461 318 Y HA 0.335 4.883 4.550 -0.002 0.000 0.277 318 Y C 0.916 176.876 175.900 0.099 0.000 1.182 318 Y CA -0.517 57.510 58.100 -0.121 0.000 1.276 318 Y CB -0.641 37.700 38.460 -0.199 0.000 1.087 318 Y HN 0.123 nan 8.280 nan 0.000 0.519 319 T N 0.839 115.532 114.554 0.230 0.000 2.849 319 T HA 0.168 4.516 4.350 -0.002 0.000 0.289 319 T C 1.241 175.990 174.700 0.082 0.000 1.010 319 T CA 1.427 63.627 62.100 0.167 0.000 1.161 319 T CB -0.149 68.784 68.868 0.108 0.000 0.989 319 T HN 0.731 nan 8.240 nan 0.000 0.523 320 G N 3.772 112.496 108.800 -0.127 0.000 2.179 320 G HA2 -0.316 3.642 3.960 -0.002 0.000 0.257 320 G HA3 -0.316 3.642 3.960 -0.002 0.000 0.257 320 G C 0.221 174.993 174.900 -0.212 0.000 1.010 320 G CA 0.146 44.953 45.100 -0.488 0.000 0.736 320 G HN 1.009 nan 8.290 nan 0.000 0.513 321 N N -0.194 118.536 118.700 0.049 0.000 2.217 321 N HA -0.033 4.705 4.740 -0.002 0.000 0.268 321 N C 1.589 177.117 175.510 0.030 0.000 1.290 321 N CA 0.978 54.172 53.050 0.240 0.000 0.831 321 N CB 0.326 38.948 38.487 0.225 0.000 1.057 321 N HN 0.513 nan 8.380 nan 0.000 0.481 322 Q N 2.846 122.660 119.800 0.024 0.000 2.050 322 Q HA -0.132 4.207 4.340 -0.002 0.000 0.202 322 Q C 1.734 177.731 176.000 -0.005 0.000 0.980 322 Q CA 1.347 57.133 55.803 -0.028 0.000 0.840 322 Q CB -0.075 28.643 28.738 -0.033 0.000 0.898 322 Q HN 0.625 nan 8.270 nan 0.000 0.424 323 L N -0.158 121.083 121.223 0.031 0.000 2.012 323 L HA -0.127 4.212 4.340 -0.002 0.000 0.210 323 L C 2.231 179.108 176.870 0.013 0.000 1.073 323 L CA 2.329 57.184 54.840 0.025 0.000 0.748 323 L CB -1.552 40.527 42.059 0.034 0.000 0.891 323 L HN 0.367 nan 8.230 nan 0.000 0.431 324 G N -1.984 106.819 108.800 0.005 0.000 2.418 324 G HA2 -0.236 3.722 3.960 -0.002 0.000 0.217 324 G HA3 -0.236 3.722 3.960 -0.002 0.000 0.217 324 G C 1.707 176.590 174.900 -0.029 0.000 1.158 324 G CA 0.970 46.066 45.100 -0.006 0.000 0.771 324 G HN 0.473 nan 8.290 nan 0.000 0.545 325 C N 0.794 120.057 119.300 -0.063 0.000 2.440 325 C HA 0.249 4.708 4.460 -0.002 0.000 0.278 325 C C 3.507 178.476 174.990 -0.036 0.000 1.295 325 C CA 0.667 59.639 59.018 -0.076 0.000 1.738 325 C CB -0.833 26.814 27.740 -0.154 0.000 1.987 325 C HN 0.565 nan 8.230 nan 0.000 0.492 326 A N -0.238 122.564 122.820 -0.030 0.000 1.877 326 A HA -0.128 4.190 4.320 -0.002 0.000 0.216 326 A C 2.350 179.918 177.584 -0.027 0.000 1.186 326 A CA 1.891 53.915 52.037 -0.020 0.000 0.620 326 A CB -0.942 18.051 19.000 -0.012 0.000 0.822 326 A HN 0.350 nan 8.150 nan 0.000 0.443 327 V N -0.262 119.635 119.914 -0.029 0.000 2.515 327 V HA -0.142 3.977 4.120 -0.002 0.000 0.250 327 V C 2.770 178.820 176.094 -0.073 0.000 1.058 327 V CA 2.030 64.292 62.300 -0.063 0.000 1.064 327 V CB -0.580 31.210 31.823 -0.055 0.000 0.675 327 V HN 0.595 nan 8.190 nan 0.000 0.461 328 A N -0.680 122.111 122.820 -0.049 0.000 1.929 328 A HA -0.083 4.235 4.320 -0.002 0.000 0.216 328 A C 2.127 179.697 177.584 -0.024 0.000 1.176 328 A CA 1.658 53.661 52.037 -0.056 0.000 0.628 328 A CB -0.473 18.500 19.000 -0.045 0.000 0.816 328 A HN 0.533 nan 8.150 nan 0.000 0.444 329 L N -0.826 120.394 121.223 -0.005 0.000 2.046 329 L HA -0.197 4.142 4.340 -0.002 0.000 0.208 329 L C 2.660 179.535 176.870 0.007 0.000 1.077 329 L CA 1.822 56.670 54.840 0.013 0.000 0.747 329 L CB -0.263 41.803 42.059 0.012 0.000 0.896 329 L HN 0.478 nan 8.230 nan 0.000 0.432 330 E N 0.154 120.342 120.200 -0.020 0.000 2.158 330 E HA -0.199 4.150 4.350 -0.002 0.000 0.191 330 E C 1.825 178.409 176.600 -0.027 0.000 0.982 330 E CA 1.053 57.431 56.400 -0.036 0.000 0.823 330 E CB -0.214 29.442 29.700 -0.072 0.000 0.766 330 E HN 0.336 nan 8.360 nan 0.000 0.468 331 N N 0.101 118.798 118.700 -0.005 0.000 2.061 331 N HA -0.196 4.542 4.740 -0.002 0.000 0.193 331 N C 1.855 177.535 175.510 0.284 0.000 1.030 331 N CA 1.660 54.791 53.050 0.135 0.000 0.856 331 N CB -0.150 38.390 38.487 0.088 0.000 1.023 331 N HN 0.253 nan 8.380 nan 0.000 0.424 332 L N 0.708 122.017 121.223 0.145 0.000 2.093 332 L HA -0.082 4.256 4.340 -0.002 0.000 0.208 332 L C 2.795 179.768 176.870 0.173 0.000 1.085 332 L CA 0.987 55.916 54.840 0.147 0.000 0.755 332 L CB -0.605 41.491 42.059 0.062 0.000 0.904 332 L HN 0.219 nan 8.230 nan 0.000 0.435 333 A N 0.506 123.385 122.820 0.099 0.000 1.917 333 A HA -0.213 4.106 4.320 -0.002 0.000 0.219 333 A C 2.253 179.881 177.584 0.074 0.000 1.182 333 A CA 1.691 53.767 52.037 0.066 0.000 0.633 333 A CB -0.748 18.264 19.000 0.020 0.000 0.819 333 A HN 0.386 nan 8.150 nan 0.000 0.448 334 L N -2.490 118.773 121.223 0.066 0.000 2.093 334 L HA -0.117 4.221 4.340 -0.002 0.000 0.208 334 L C 2.461 179.384 176.870 0.088 0.000 1.085 334 L CA 1.005 55.841 54.840 -0.007 0.000 0.755 334 L CB -0.539 41.364 42.059 -0.260 0.000 0.904 334 L HN 0.383 nan 8.230 nan 0.000 0.435 335 F N 0.689 120.686 119.950 0.078 0.000 2.091 335 F HA -0.282 4.244 4.527 -0.002 0.000 0.299 335 F C 2.650 178.464 175.800 0.024 0.000 1.103 335 F CA 1.622 59.663 58.000 0.068 0.000 1.228 335 F CB -0.068 38.967 39.000 0.059 0.000 0.984 335 F HN 0.047 nan 8.300 nan 0.000 0.477 336 E N -0.008 120.316 120.200 0.208 0.000 2.047 336 E HA -0.155 4.194 4.350 -0.002 0.000 0.191 336 E C 2.334 178.968 176.600 0.056 0.000 0.987 336 E CA 1.589 58.055 56.400 0.109 0.000 0.799 336 E CB -0.339 29.412 29.700 0.085 0.000 0.752 336 E HN 0.278 nan 8.360 nan 0.000 0.449 337 S N -0.804 114.919 115.700 0.038 0.000 2.496 337 S HA 0.014 4.483 4.470 -0.002 0.000 0.224 337 S C 1.608 176.204 174.600 -0.007 0.000 0.996 337 S CA 0.667 58.872 58.200 0.009 0.000 0.927 337 S CB 0.062 63.260 63.200 -0.002 0.000 0.774 337 S HN 0.081 nan 8.310 nan 0.000 0.524 338 E N 1.580 121.771 120.200 -0.016 0.000 2.481 338 E HA 0.268 4.616 4.350 -0.002 0.000 0.198 338 E C 0.116 176.690 176.600 -0.042 0.000 1.027 338 E CA -0.251 56.127 56.400 -0.036 0.000 0.900 338 E CB -0.376 29.288 29.700 -0.059 0.000 0.993 338 E HN 0.632 nan 8.360 nan 0.000 0.482 339 N N 0.781 119.468 118.700 -0.022 0.000 2.707 339 N HA -0.241 4.498 4.740 -0.002 0.000 0.253 339 N C 0.722 176.193 175.510 -0.066 0.000 0.998 339 N CA 0.000 53.037 53.050 -0.021 0.000 0.751 339 N CB -0.429 38.047 38.487 -0.017 0.000 0.920 339 N HN 0.280 nan 8.380 nan 0.000 0.539 340 I N -0.767 119.725 120.570 -0.129 0.000 2.151 340 I HA -0.307 3.861 4.170 -0.002 0.000 0.243 340 I C 2.156 178.155 176.117 -0.196 0.000 1.080 340 I CA 1.433 62.573 61.300 -0.267 0.000 1.339 340 I CB -0.628 36.950 38.000 -0.702 0.000 1.039 340 I HN 0.217 nan 8.210 nan 0.000 0.409 341 V N 0.805 120.680 119.914 -0.065 0.000 2.343 341 V HA -0.259 3.860 4.120 -0.002 0.000 0.247 341 V C 2.454 178.489 176.094 -0.098 0.000 1.051 341 V CA 1.809 64.079 62.300 -0.051 0.000 1.036 341 V CB -0.664 31.169 31.823 0.015 0.000 0.654 341 V HN 0.427 nan 8.190 nan 0.000 0.451 342 E N -0.343 119.814 120.200 -0.071 0.000 2.077 342 E HA -0.254 4.094 4.350 -0.002 0.000 0.193 342 E C 2.381 178.930 176.600 -0.084 0.000 0.989 342 E CA 1.332 57.692 56.400 -0.066 0.000 0.800 342 E CB -0.153 29.523 29.700 -0.040 0.000 0.746 342 E HN 0.666 nan 8.360 nan 0.000 0.452 343 Q N 0.234 119.975 119.800 -0.098 0.000 2.135 343 Q HA -0.149 4.189 4.340 -0.002 0.000 0.204 343 Q C 2.369 178.266 176.000 -0.172 0.000 0.981 343 Q CA 1.222 56.966 55.803 -0.099 0.000 0.856 343 Q CB -0.016 28.668 28.738 -0.090 0.000 0.902 343 Q HN 0.168 nan 8.270 nan 0.000 0.425 344 V N 0.803 120.534 119.914 -0.306 0.000 2.358 344 V HA -0.253 3.865 4.120 -0.002 0.000 0.246 344 V C 2.256 178.136 176.094 -0.357 0.000 1.047 344 V CA 1.816 63.755 62.300 -0.600 0.000 1.035 344 V CB -0.856 30.548 31.823 -0.699 0.000 0.658 344 V HN 0.378 nan 8.190 nan 0.000 0.452 345 A N -0.892 121.811 122.820 -0.195 0.000 1.930 345 A HA -0.176 4.143 4.320 -0.002 0.000 0.217 345 A C 2.239 179.791 177.584 -0.053 0.000 1.175 345 A CA 1.503 53.481 52.037 -0.099 0.000 0.627 345 A CB -0.372 18.588 19.000 -0.067 0.000 0.815 345 A HN 0.474 nan 8.150 nan 0.000 0.443 346 E N 0.298 120.469 120.200 -0.048 0.000 2.028 346 E HA -0.145 4.203 4.350 -0.002 0.000 0.191 346 E C 1.950 178.565 176.600 0.025 0.000 0.988 346 E CA 1.363 57.758 56.400 -0.009 0.000 0.799 346 E CB -0.288 29.409 29.700 -0.005 0.000 0.755 346 E HN 0.602 nan 8.360 nan 0.000 0.447 347 K N 0.235 120.668 120.400 0.056 0.000 2.209 347 K HA -0.004 4.315 4.320 -0.002 0.000 0.204 347 K C 2.125 178.852 176.600 0.213 0.000 1.048 347 K CA 0.924 57.309 56.287 0.162 0.000 0.940 347 K CB -0.015 32.658 32.500 0.288 0.000 0.729 347 K HN -0.081 nan 8.250 nan 0.000 0.451 348 S N 0.796 116.615 115.700 0.198 0.000 2.442 348 S HA -0.107 4.362 4.470 -0.002 0.000 0.236 348 S C 1.428 176.042 174.600 0.022 0.000 1.007 348 S CA 1.112 59.424 58.200 0.188 0.000 0.965 348 S CB -0.034 63.240 63.200 0.124 0.000 0.773 348 S HN 0.287 nan 8.310 nan 0.000 0.504 349 K N 1.269 121.642 120.400 -0.046 0.000 2.001 349 K HA -0.051 4.268 4.320 -0.002 0.000 0.208 349 K C 2.220 178.571 176.600 -0.414 0.000 1.048 349 K CA 1.140 57.303 56.287 -0.206 0.000 0.932 349 K CB -0.170 32.262 32.500 -0.113 0.000 0.715 349 K HN -0.024 nan 8.250 nan 0.000 0.437 350 K N 1.801 122.110 120.400 -0.151 0.000 2.097 350 K HA -0.054 4.264 4.320 -0.002 0.000 0.206 350 K C 1.839 178.415 176.600 -0.039 0.000 1.049 350 K CA 1.047 57.314 56.287 -0.034 0.000 0.933 350 K CB -0.543 32.020 32.500 0.106 0.000 0.717 350 K HN 0.105 nan 8.250 nan 0.000 0.442 351 L N 0.519 121.736 121.223 -0.011 0.000 2.042 351 L HA -0.256 4.082 4.340 -0.002 0.000 0.210 351 L C 2.525 179.400 176.870 0.007 0.000 1.076 351 L CA 2.131 56.986 54.840 0.026 0.000 0.749 351 L CB -0.556 41.544 42.059 0.068 0.000 0.893 351 L HN 0.552 nan 8.230 nan 0.000 0.432 352 H N -0.587 118.379 119.070 -0.172 0.000 2.352 352 H HA -0.238 4.316 4.556 -0.002 0.000 0.299 352 H C 2.150 177.456 175.328 -0.037 0.000 1.097 352 H CA 2.180 58.130 56.048 -0.163 0.000 1.311 352 H CB -0.008 29.577 29.762 -0.295 0.000 1.377 352 H HN 0.290 nan 8.280 nan 0.000 0.504 353 F N 0.890 120.800 119.950 -0.067 0.000 2.146 353 F HA -0.090 4.436 4.527 -0.002 0.000 0.298 353 F C 2.800 178.532 175.800 -0.113 0.000 1.096 353 F CA 0.442 58.366 58.000 -0.127 0.000 1.275 353 F CB -1.013 37.978 39.000 -0.015 0.000 1.008 353 F HN 0.090 nan 8.300 nan 0.000 0.480 354 L N -0.494 120.791 121.223 0.104 0.000 2.043 354 L HA -0.250 4.089 4.340 -0.002 0.000 0.212 354 L C 2.419 179.269 176.870 -0.032 0.000 1.075 354 L CA 1.229 56.081 54.840 0.020 0.000 0.752 354 L CB -0.819 41.237 42.059 -0.005 0.000 0.891 354 L HN 0.163 nan 8.230 nan 0.000 0.432 355 L N -1.144 120.047 121.223 -0.053 0.000 2.109 355 L HA -0.153 4.185 4.340 -0.002 0.000 0.207 355 L C 2.767 179.601 176.870 -0.060 0.000 1.086 355 L CA 0.666 55.464 54.840 -0.069 0.000 0.760 355 L CB -0.465 41.568 42.059 -0.044 0.000 0.910 355 L HN 0.319 nan 8.230 nan 0.000 0.437 356 Q N 0.263 120.010 119.800 -0.089 0.000 2.167 356 Q HA -0.219 4.119 4.340 -0.002 0.000 0.202 356 Q C 1.694 177.719 176.000 0.041 0.000 0.970 356 Q CA 1.879 57.672 55.803 -0.016 0.000 0.855 356 Q CB -0.382 28.296 28.738 -0.100 0.000 0.911 356 Q HN 0.714 nan 8.270 nan 0.000 0.438 357 D N -0.419 119.984 120.400 0.006 0.000 2.312 357 D HA -0.118 4.521 4.640 -0.002 0.000 0.211 357 D C 1.806 178.110 176.300 0.006 0.000 0.964 357 D CA 0.329 54.331 54.000 0.004 0.000 0.877 357 D CB -0.249 40.543 40.800 -0.013 0.000 0.924 357 D HN 0.150 nan 8.370 nan 0.000 0.515 358 L N -0.199 121.022 121.223 -0.004 0.000 2.141 358 L HA -0.157 4.182 4.340 -0.002 0.000 0.209 358 L C 2.323 179.216 176.870 0.037 0.000 1.094 358 L CA 1.142 55.973 54.840 -0.016 0.000 0.763 358 L CB -0.502 41.518 42.059 -0.065 0.000 0.908 358 L HN 0.274 nan 8.230 nan 0.000 0.437 359 H N 0.085 119.132 119.070 -0.038 0.000 2.457 359 H HA -0.122 4.433 4.556 -0.002 0.000 0.297 359 H C 2.040 177.356 175.328 -0.020 0.000 1.092 359 H CA 1.143 57.176 56.048 -0.026 0.000 1.309 359 H CB 0.159 29.906 29.762 -0.026 0.000 1.382 359 H HN 0.421 nan 8.280 nan 0.000 0.535 360 A N 1.067 123.956 122.820 0.114 0.000 1.972 360 A HA -0.046 4.273 4.320 -0.002 0.000 0.219 360 A C 1.468 179.069 177.584 0.029 0.000 1.169 360 A CA 0.112 52.171 52.037 0.036 0.000 0.635 360 A CB -0.739 18.261 19.000 0.001 0.000 0.810 360 A HN 0.324 nan 8.150 nan 0.000 0.446 361 L N -0.055 121.191 121.223 0.039 0.000 2.593 361 L HA -0.023 4.315 4.340 -0.002 0.000 0.287 361 L C -1.360 175.526 176.870 0.027 0.000 1.243 361 L CA -0.973 53.891 54.840 0.040 0.000 0.890 361 L CB 0.208 42.307 42.059 0.067 0.000 1.134 361 L HN 0.131 nan 8.230 nan 0.000 0.502 362 P HA -0.170 nan 4.420 nan 0.000 0.218 362 P C 0.734 177.836 177.300 -0.330 0.000 1.146 362 P CA 1.492 64.468 63.100 -0.205 0.000 0.813 362 P CB 0.093 31.610 31.700 -0.305 0.000 0.778 363 H N -2.636 116.503 119.070 0.114 0.000 2.592 363 H HA 0.249 4.803 4.556 -0.002 0.000 0.279 363 H C -0.084 175.316 175.328 0.120 0.000 1.089 363 H CA -0.102 56.027 56.048 0.135 0.000 1.150 363 H CB 0.540 30.432 29.762 0.216 0.000 1.575 363 H HN -0.058 nan 8.280 nan 0.000 0.547 364 V N 1.910 121.919 119.914 0.158 0.000 2.322 364 V HA 0.154 4.272 4.120 -0.002 0.000 0.258 364 V C 1.517 177.670 176.094 0.098 0.000 1.074 364 V CA 0.116 62.468 62.300 0.086 0.000 0.909 364 V CB 0.908 32.750 31.823 0.030 0.000 1.090 364 V HN 0.449 nan 8.190 nan 0.000 0.486 365 G N 3.422 112.262 108.800 0.066 0.000 2.396 365 G HA2 -0.045 3.914 3.960 -0.002 0.000 0.214 365 G HA3 -0.045 3.914 3.960 -0.002 0.000 0.214 365 G C 0.224 175.086 174.900 -0.063 0.000 1.166 365 G CA 0.472 45.646 45.100 0.124 0.000 0.793 365 G HN 0.622 nan 8.290 nan 0.000 0.533 366 D N -1.148 118.982 120.400 -0.451 0.000 2.859 366 D HA 0.415 5.054 4.640 -0.002 0.000 0.223 366 D C -1.197 174.772 176.300 -0.552 0.000 1.218 366 D CA -0.670 52.951 54.000 -0.631 0.000 0.850 366 D CB 1.674 41.814 40.800 -1.100 0.000 1.656 366 D HN -0.178 nan 8.370 nan 0.000 0.484 367 I N 3.098 123.362 120.570 -0.510 0.000 2.378 367 I HA 0.424 4.592 4.170 -0.002 0.000 0.291 367 I C 0.101 176.153 176.117 -0.109 0.000 0.992 367 I CA -0.501 60.627 61.300 -0.287 0.000 1.154 367 I CB 1.383 39.229 38.000 -0.256 0.000 1.315 367 I HN 0.296 nan 8.210 nan 0.000 0.448 368 R N 4.892 125.349 120.500 -0.072 0.000 2.599 368 R HA 0.640 4.979 4.340 -0.002 0.000 0.295 368 R C -0.787 175.509 176.300 -0.007 0.000 0.963 368 R CA -0.776 55.307 56.100 -0.027 0.000 0.883 368 R CB 2.907 33.183 30.300 -0.039 0.000 1.171 368 R HN 0.584 nan 8.270 nan 0.000 0.450 369 Q N 2.842 122.644 119.800 0.004 0.000 2.295 369 Q HA 0.380 4.718 4.340 -0.002 0.000 0.268 369 Q C -2.088 173.894 176.000 -0.029 0.000 1.010 369 Q CA -0.822 54.986 55.803 0.008 0.000 0.856 369 Q CB 2.012 30.790 28.738 0.067 0.000 1.349 369 Q HN 0.409 nan 8.270 nan 0.000 0.412 370 L N 4.262 125.459 121.223 -0.042 0.000 2.446 370 L HA 0.717 5.056 4.340 -0.002 0.000 0.268 370 L C 0.263 177.126 176.870 -0.012 0.000 0.975 370 L CA 1.238 56.035 54.840 -0.072 0.000 0.848 370 L CB 1.348 43.321 42.059 -0.143 0.000 1.225 370 L HN 0.890 nan 8.230 nan 0.000 0.410 371 G N 4.005 112.820 108.800 0.024 0.000 2.583 371 G HA2 -0.360 3.598 3.960 -0.002 0.000 0.292 371 G HA3 -0.360 3.598 3.960 -0.002 0.000 0.292 371 G C 0.333 175.380 174.900 0.245 0.000 1.203 371 G CA 0.545 45.689 45.100 0.074 0.000 0.987 371 G HN 0.450 nan 8.290 nan 0.000 0.554 372 F N 1.189 121.089 119.950 -0.084 0.000 2.663 372 F HA 0.531 5.057 4.527 -0.002 0.000 0.299 372 F C 1.413 177.095 175.800 -0.198 0.000 1.143 372 F CA 0.167 58.078 58.000 -0.148 0.000 1.387 372 F CB -0.118 38.788 39.000 -0.156 0.000 1.019 372 F HN 0.228 nan 8.300 nan 0.000 0.523 373 M N 0.608 120.216 119.600 0.013 0.000 2.036 373 M HA 0.375 4.854 4.480 -0.002 0.000 0.337 373 M C -1.339 174.905 176.300 -0.093 0.000 1.012 373 M CA 0.201 55.434 55.300 -0.112 0.000 0.962 373 M CB 0.145 32.668 32.600 -0.129 0.000 1.423 373 M HN 0.019 nan 8.290 nan 0.000 0.405 374 C N 2.161 121.405 119.300 -0.094 0.000 2.889 374 C HA 1.020 5.479 4.460 -0.002 0.000 0.307 374 C C 0.269 175.259 174.990 0.001 0.000 1.251 374 C CA -0.894 58.121 59.018 -0.006 0.000 1.593 374 C CB 1.637 29.445 27.740 0.113 0.000 2.104 374 C HN 0.946 nan 8.230 nan 0.000 0.476 375 G N -0.053 108.748 108.800 0.001 0.000 2.746 375 G HA2 0.721 4.680 3.960 -0.002 0.000 0.297 375 G HA3 0.721 4.680 3.960 -0.002 0.000 0.297 375 G C -1.486 173.394 174.900 -0.034 0.000 1.426 375 G CA -0.240 44.859 45.100 -0.001 0.000 0.989 375 G HN 1.233 nan 8.290 nan 0.000 0.520 376 A N 1.385 124.187 122.820 -0.031 0.000 2.277 376 A HA 0.710 5.028 4.320 -0.002 0.000 0.318 376 A C -0.025 177.526 177.584 -0.055 0.000 1.339 376 A CA -0.570 51.419 52.037 -0.081 0.000 0.875 376 A CB 0.834 19.789 19.000 -0.076 0.000 1.158 376 A HN 0.703 nan 8.150 nan 0.000 0.514 377 E N 3.377 123.518 120.200 -0.099 0.000 2.257 377 E HA 0.415 4.764 4.350 -0.002 0.000 0.278 377 E C -0.911 175.695 176.600 0.010 0.000 1.049 377 E CA -0.250 56.127 56.400 -0.039 0.000 0.876 377 E CB 0.445 30.095 29.700 -0.083 0.000 1.035 377 E HN 0.659 nan 8.360 nan 0.000 0.419 378 L N 4.341 125.621 121.223 0.095 0.000 2.343 378 L HA 0.607 4.946 4.340 -0.002 0.000 0.275 378 L C -0.385 176.634 176.870 0.249 0.000 1.056 378 L CA -0.917 54.029 54.840 0.178 0.000 0.804 378 L CB 1.534 43.702 42.059 0.183 0.000 1.203 378 L HN 0.401 nan 8.230 nan 0.000 0.440 379 V N 1.972 122.053 119.914 0.278 0.000 3.087 379 V HA 0.255 4.374 4.120 -0.002 0.000 0.306 379 V C 0.297 176.335 176.094 -0.093 0.000 1.187 379 V CA -0.624 61.753 62.300 0.129 0.000 0.999 379 V CB 2.551 34.469 31.823 0.158 0.000 1.049 379 V HN 0.901 nan 8.190 nan 0.000 0.431 380 R N 1.210 121.396 120.500 -0.523 0.000 2.100 380 R HA 0.253 4.592 4.340 -0.002 0.000 0.220 380 R C 0.558 176.822 176.300 -0.060 0.000 1.091 380 R CA 0.695 56.428 56.100 -0.612 0.000 0.986 380 R CB -0.031 29.676 30.300 -0.988 0.000 0.888 380 R HN 0.431 nan 8.270 nan 0.000 0.444 381 S N 0.699 116.363 115.700 -0.060 0.000 2.530 381 S HA 0.203 4.672 4.470 -0.002 0.000 0.322 381 S C -0.099 174.514 174.600 0.022 0.000 1.085 381 S CA -0.970 57.223 58.200 -0.012 0.000 1.096 381 S CB 1.711 64.896 63.200 -0.025 0.000 0.988 381 S HN 0.411 nan 8.310 nan 0.000 0.466 382 K N 1.858 122.277 120.400 0.032 0.000 2.432 382 K HA 0.112 4.431 4.320 -0.002 0.000 0.196 382 K C 0.804 177.436 176.600 0.053 0.000 1.038 382 K CA 0.817 57.151 56.287 0.079 0.000 0.986 382 K CB 0.231 32.785 32.500 0.089 0.000 0.782 382 K HN 0.286 nan 8.250 nan 0.000 0.485 383 E N 1.120 121.328 120.200 0.013 0.000 2.051 383 E HA -0.090 4.259 4.350 -0.002 0.000 0.189 383 E C 1.848 178.437 176.600 -0.017 0.000 0.979 383 E CA 1.878 58.276 56.400 -0.003 0.000 0.803 383 E CB -0.014 29.678 29.700 -0.013 0.000 0.761 383 E HN 0.537 nan 8.360 nan 0.000 0.451 384 T N -1.273 113.267 114.554 -0.022 0.000 3.060 384 T HA 0.047 4.396 4.350 -0.002 0.000 0.249 384 T C 0.507 175.174 174.700 -0.053 0.000 1.079 384 T CA 0.132 62.208 62.100 -0.041 0.000 1.013 384 T CB -0.261 68.585 68.868 -0.036 0.000 0.975 384 T HN 0.226 nan 8.240 nan 0.000 0.518 385 K N 1.529 121.918 120.400 -0.018 0.000 2.948 385 K HA -0.268 4.050 4.320 -0.002 0.000 0.253 385 K C -0.441 176.158 176.600 -0.000 0.000 0.970 385 K CA 1.254 57.552 56.287 0.018 0.000 0.716 385 K CB -2.611 29.864 32.500 -0.042 0.000 1.249 385 K HN 0.864 nan 8.250 nan 0.000 0.483 386 E N 1.233 121.420 120.200 -0.022 0.000 2.366 386 E HA 0.237 4.586 4.350 -0.002 0.000 0.266 386 E C -2.015 174.564 176.600 -0.036 0.000 1.015 386 E CA -1.860 54.522 56.400 -0.029 0.000 0.906 386 E CB 0.536 30.210 29.700 -0.043 0.000 0.979 386 E HN 0.119 nan 8.360 nan 0.000 0.443 387 P HA -0.025 nan 4.420 nan 0.000 0.274 387 P C -0.865 176.422 177.300 -0.020 0.000 1.246 387 P CA -0.272 62.851 63.100 0.038 0.000 0.795 387 P CB 0.371 32.135 31.700 0.107 0.000 1.006 388 Y N 0.182 120.513 120.300 0.052 0.000 2.457 388 Y HA 0.121 4.670 4.550 -0.002 0.000 0.341 388 Y C -1.190 174.731 175.900 0.035 0.000 1.240 388 Y CA -1.215 56.903 58.100 0.030 0.000 1.437 388 Y CB -1.178 37.287 38.460 0.008 0.000 1.328 388 Y HN 0.302 nan 8.280 nan 0.000 0.588 389 P HA -0.002 nan 4.420 nan 0.000 0.266 389 P C -0.107 177.266 177.300 0.122 0.000 1.195 389 P CA 0.308 63.482 63.100 0.124 0.000 0.768 389 P CB 0.901 32.659 31.700 0.097 0.000 0.838 390 A N 3.590 126.467 122.820 0.095 0.000 1.978 390 A HA -0.224 4.095 4.320 -0.002 0.000 0.220 390 A C 1.607 179.229 177.584 0.062 0.000 1.170 390 A CA 2.057 54.143 52.037 0.081 0.000 0.636 390 A CB -1.210 17.831 19.000 0.069 0.000 0.810 390 A HN 0.653 nan 8.150 nan 0.000 0.448 391 D N -0.914 119.520 120.400 0.056 0.000 2.378 391 D HA -0.073 4.565 4.640 -0.002 0.000 0.227 391 D C 1.366 177.687 176.300 0.035 0.000 1.012 391 D CA 0.576 54.601 54.000 0.042 0.000 0.905 391 D CB -0.377 40.444 40.800 0.036 0.000 0.895 391 D HN 0.316 nan 8.370 nan 0.000 0.532 392 R N 0.060 120.581 120.500 0.035 0.000 2.313 392 R HA 0.243 4.581 4.340 -0.002 0.000 0.199 392 R C 0.450 176.735 176.300 -0.026 0.000 0.958 392 R CA -0.139 55.958 56.100 -0.005 0.000 1.047 392 R CB -0.238 30.043 30.300 -0.032 0.000 0.955 392 R HN -0.047 nan 8.270 nan 0.000 0.481 393 R N 0.483 120.993 120.500 0.017 0.000 3.516 393 R HA -0.202 4.137 4.340 -0.002 0.000 0.271 393 R C 0.496 176.811 176.300 0.024 0.000 1.098 393 R CA 0.558 56.693 56.100 0.059 0.000 0.732 393 R CB -1.946 28.426 30.300 0.119 0.000 1.152 393 R HN 0.253 nan 8.270 nan 0.000 0.455 394 I N -0.953 119.575 120.570 -0.070 0.000 2.127 394 I HA -0.183 3.985 4.170 -0.002 0.000 0.241 394 I C 2.667 178.747 176.117 -0.061 0.000 1.075 394 I CA 2.164 63.364 61.300 -0.167 0.000 1.334 394 I CB -1.449 36.332 38.000 -0.365 0.000 1.040 394 I HN 0.413 nan 8.210 nan 0.000 0.405 395 G N 0.050 108.859 108.800 0.015 0.000 2.476 395 G HA2 -0.354 3.604 3.960 -0.002 0.000 0.218 395 G HA3 -0.354 3.604 3.960 -0.002 0.000 0.218 395 G C 1.760 176.722 174.900 0.104 0.000 1.164 395 G CA 1.017 46.155 45.100 0.062 0.000 0.768 395 G HN 0.351 nan 8.290 nan 0.000 0.560 396 Y N 1.605 121.899 120.300 -0.010 0.000 2.145 396 Y HA -0.063 4.485 4.550 -0.002 0.000 0.286 396 Y C 2.814 178.701 175.900 -0.023 0.000 1.145 396 Y CA 1.878 59.975 58.100 -0.004 0.000 1.148 396 Y CB -0.335 38.127 38.460 0.003 0.000 0.981 396 Y HN 0.178 nan 8.280 nan 0.000 0.507 397 K N -0.781 119.553 120.400 -0.110 0.000 2.057 397 K HA -0.148 4.171 4.320 -0.002 0.000 0.207 397 K C 2.033 178.526 176.600 -0.179 0.000 1.049 397 K CA 1.701 57.865 56.287 -0.206 0.000 0.931 397 K CB -0.443 31.974 32.500 -0.137 0.000 0.714 397 K HN 0.178 nan 8.250 nan 0.000 0.440 398 V N 1.551 121.396 119.914 -0.115 0.000 2.287 398 V HA -0.293 3.826 4.120 -0.002 0.000 0.248 398 V C 2.497 178.537 176.094 -0.090 0.000 1.053 398 V CA 2.247 64.495 62.300 -0.087 0.000 1.027 398 V CB -0.696 31.097 31.823 -0.050 0.000 0.646 398 V HN 0.479 nan 8.190 nan 0.000 0.447 399 S N -0.092 115.557 115.700 -0.085 0.000 2.382 399 S HA -0.174 4.295 4.470 -0.002 0.000 0.228 399 S C 1.924 176.443 174.600 -0.134 0.000 1.027 399 S CA 1.387 59.540 58.200 -0.079 0.000 0.991 399 S CB -0.484 62.711 63.200 -0.009 0.000 0.823 399 S HN 0.328 nan 8.310 nan 0.000 0.469 400 L N 1.564 122.645 121.223 -0.238 0.000 2.093 400 L HA 0.212 4.550 4.340 -0.002 0.000 0.208 400 L C 2.644 179.435 176.870 -0.131 0.000 1.085 400 L CA 1.694 56.392 54.840 -0.236 0.000 0.755 400 L CB -1.098 40.730 42.059 -0.385 0.000 0.904 400 L HN 0.327 nan 8.230 nan 0.000 0.435 401 K N -0.585 119.743 120.400 -0.120 0.000 2.025 401 K HA -0.125 4.193 4.320 -0.002 0.000 0.207 401 K C 2.095 178.671 176.600 -0.040 0.000 1.049 401 K CA 1.485 57.727 56.287 -0.074 0.000 0.933 401 K CB -0.163 32.291 32.500 -0.076 0.000 0.714 401 K HN 0.136 nan 8.250 nan 0.000 0.438 402 M N -0.275 119.301 119.600 -0.041 0.000 2.149 402 M HA -0.176 4.302 4.480 -0.002 0.000 0.261 402 M C 2.313 178.634 176.300 0.035 0.000 1.064 402 M CA 1.643 56.935 55.300 -0.012 0.000 1.102 402 M CB -0.214 32.368 32.600 -0.030 0.000 1.369 402 M HN 0.097 nan 8.290 nan 0.000 0.408 403 R N 0.856 121.368 120.500 0.020 0.000 2.083 403 R HA -0.201 4.137 4.340 -0.002 0.000 0.237 403 R C 2.127 178.536 176.300 0.182 0.000 1.137 403 R CA 2.119 58.283 56.100 0.106 0.000 0.951 403 R CB -0.220 30.088 30.300 0.014 0.000 0.851 403 R HN 0.596 nan 8.270 nan 0.000 0.434 404 E N 0.072 120.315 120.200 0.071 0.000 2.204 404 E HA -0.180 4.169 4.350 -0.002 0.000 0.194 404 E C 1.533 178.144 176.600 0.019 0.000 0.989 404 E CA 0.943 57.370 56.400 0.045 0.000 0.824 404 E CB -0.242 29.460 29.700 0.004 0.000 0.756 404 E HN 0.383 nan 8.360 nan 0.000 0.477 405 L N 0.818 122.056 121.223 0.025 0.000 2.650 405 L HA 0.169 4.507 4.340 -0.002 0.000 0.235 405 L C 0.914 177.809 176.870 0.042 0.000 1.149 405 L CA 0.437 55.288 54.840 0.020 0.000 0.887 405 L CB -0.220 41.848 42.059 0.015 0.000 1.021 405 L HN 0.464 nan 8.230 nan 0.000 0.441 406 G N 1.102 109.935 108.800 0.055 0.000 2.303 406 G HA2 -0.290 3.669 3.960 -0.002 0.000 0.260 406 G HA3 -0.290 3.669 3.960 -0.002 0.000 0.260 406 G C -0.287 174.752 174.900 0.232 0.000 1.106 406 G CA 0.280 45.399 45.100 0.032 0.000 0.900 406 G HN 0.304 nan 8.290 nan 0.000 0.495 407 M N 0.041 119.812 119.600 0.285 0.000 2.325 407 M HA 0.584 5.063 4.480 -0.002 0.000 0.285 407 M C -1.148 175.208 176.300 0.093 0.000 1.119 407 M CA -0.858 54.590 55.300 0.248 0.000 0.959 407 M CB 1.362 34.063 32.600 0.169 0.000 1.737 407 M HN 0.079 nan 8.290 nan 0.000 0.486 408 L N 3.495 124.710 121.223 -0.015 0.000 2.292 408 L HA 0.706 5.045 4.340 -0.002 0.000 0.284 408 L C 0.004 176.503 176.870 -0.618 0.000 1.065 408 L CA -0.261 54.353 54.840 -0.377 0.000 0.806 408 L CB 1.619 43.377 42.059 -0.503 0.000 1.175 408 L HN 0.785 nan 8.230 nan 0.000 0.431 409 T N 2.551 116.729 114.554 -0.627 0.000 2.762 409 T HA 0.429 4.778 4.350 -0.002 0.000 0.301 409 T C -1.376 173.182 174.700 -0.237 0.000 1.299 409 T CA -0.695 61.096 62.100 -0.515 0.000 1.005 409 T CB 2.112 70.965 68.868 -0.025 0.000 1.377 409 T HN 0.620 nan 8.240 nan 0.000 0.504 410 R N 1.907 122.533 120.500 0.210 0.000 2.480 410 R HA 0.562 4.900 4.340 -0.002 0.000 0.306 410 R C -2.621 173.827 176.300 0.246 0.000 0.958 410 R CA -2.110 54.160 56.100 0.282 0.000 0.861 410 R CB 1.725 32.278 30.300 0.421 0.000 1.171 410 R HN 0.401 nan 8.270 nan 0.000 0.445 411 P HA 0.137 nan 4.420 nan 0.000 0.278 411 P C -1.018 176.374 177.300 0.152 0.000 1.238 411 P CA -0.501 62.693 63.100 0.156 0.000 0.794 411 P CB 1.012 32.795 31.700 0.138 0.000 0.955 412 L N 2.791 124.098 121.223 0.139 0.000 2.313 412 L HA 0.373 4.712 4.340 -0.002 0.000 0.273 412 L C 1.502 178.428 176.870 0.094 0.000 1.028 412 L CA 0.284 55.194 54.840 0.117 0.000 0.871 412 L CB -0.386 41.752 42.059 0.130 0.000 1.242 412 L HN 0.862 nan 8.230 nan 0.000 0.434 413 G N 3.964 112.815 108.800 0.086 0.000 2.622 413 G HA2 -0.326 3.633 3.960 -0.002 0.000 0.307 413 G HA3 -0.326 3.633 3.960 -0.002 0.000 0.307 413 G C 0.363 175.321 174.900 0.096 0.000 1.226 413 G CA 0.410 45.562 45.100 0.088 0.000 0.997 413 G HN 0.510 nan 8.290 nan 0.000 0.551 414 D N 0.728 121.191 120.400 0.105 0.000 2.491 414 D HA 0.396 5.035 4.640 -0.002 0.000 0.228 414 D C 0.310 176.669 176.300 0.099 0.000 1.183 414 D CA 0.126 54.189 54.000 0.106 0.000 0.827 414 D CB 0.615 41.501 40.800 0.143 0.000 0.989 414 D HN 0.317 nan 8.370 nan 0.000 0.494 415 V N 2.182 122.149 119.914 0.089 0.000 2.370 415 V HA 0.174 4.293 4.120 -0.002 0.000 0.279 415 V C 0.341 176.480 176.094 0.075 0.000 1.029 415 V CA -0.755 61.586 62.300 0.069 0.000 0.870 415 V CB 1.774 33.631 31.823 0.057 0.000 0.984 415 V HN 0.012 nan 8.190 nan 0.000 0.451 416 I N 4.870 125.474 120.570 0.058 0.000 2.329 416 I HA 0.284 4.453 4.170 -0.002 0.000 0.295 416 I C 0.965 177.139 176.117 0.095 0.000 1.109 416 I CA -0.032 61.309 61.300 0.068 0.000 1.297 416 I CB 0.315 38.333 38.000 0.031 0.000 1.433 416 I HN 0.683 nan 8.210 nan 0.000 0.509 417 A N 7.158 130.065 122.820 0.145 0.000 2.462 417 A HA 0.373 4.691 4.320 -0.002 0.000 0.243 417 A C -0.633 177.102 177.584 0.252 0.000 1.076 417 A CA 0.011 52.149 52.037 0.169 0.000 0.773 417 A CB 0.094 19.243 19.000 0.248 0.000 1.010 417 A HN 0.504 nan 8.150 nan 0.000 0.493 418 F N 3.051 123.002 119.950 0.002 0.000 2.577 418 F HA 0.578 5.103 4.527 -0.002 0.000 0.344 418 F C -1.384 174.401 175.800 -0.026 0.000 1.145 418 F CA -1.294 56.703 58.000 -0.004 0.000 0.996 418 F CB 1.333 40.302 39.000 -0.052 0.000 1.248 418 F HN 0.258 nan 8.300 nan 0.000 0.447 419 L N 8.770 129.815 121.223 -0.298 0.000 2.488 419 L HA 0.427 4.765 4.340 -0.002 0.000 0.250 419 L C -2.348 174.349 176.870 -0.288 0.000 1.280 419 L CA -1.528 53.117 54.840 -0.325 0.000 0.929 419 L CB 1.116 43.074 42.059 -0.168 0.000 1.200 419 L HN 0.319 nan 8.230 nan 0.000 0.495 420 P HA 0.255 nan 4.420 nan 0.000 0.274 420 P C -2.634 174.623 177.300 -0.072 0.000 1.237 420 P CA -1.624 61.251 63.100 -0.376 0.000 0.793 420 P CB 0.103 31.395 31.700 -0.681 0.000 0.977 421 P HA 0.013 nan 4.420 nan 0.000 0.266 421 P C 1.022 178.429 177.300 0.178 0.000 1.193 421 P CA 0.095 63.249 63.100 0.090 0.000 0.770 421 P CB 0.150 31.900 31.700 0.083 0.000 0.836 422 L N 2.652 123.945 121.223 0.116 0.000 2.265 422 L HA -0.112 4.227 4.340 -0.002 0.000 0.215 422 L C 2.123 179.036 176.870 0.071 0.000 1.117 422 L CA 1.694 56.581 54.840 0.079 0.000 0.782 422 L CB -1.675 40.274 42.059 -0.184 0.000 0.914 422 L HN 0.409 nan 8.230 nan 0.000 0.441 423 A N -1.980 120.871 122.820 0.051 0.000 2.238 423 A HA 0.098 4.416 4.320 -0.002 0.000 0.208 423 A C 1.350 179.012 177.584 0.129 0.000 1.177 423 A CA 0.005 52.084 52.037 0.071 0.000 0.804 423 A CB -0.440 18.604 19.000 0.074 0.000 0.823 423 A HN 0.265 nan 8.150 nan 0.000 0.482 424 S N 1.557 117.366 115.700 0.183 0.000 2.558 424 S HA 0.262 4.731 4.470 -0.002 0.000 0.293 424 S C 0.910 175.601 174.600 0.153 0.000 1.292 424 S CA 0.512 58.801 58.200 0.149 0.000 1.063 424 S CB 0.324 63.560 63.200 0.060 0.000 0.831 424 S HN 0.710 nan 8.310 nan 0.000 0.499 425 T N 0.359 114.984 114.554 0.117 0.000 2.849 425 T HA 0.565 4.914 4.350 -0.002 0.000 0.284 425 T C 1.474 176.227 174.700 0.088 0.000 1.004 425 T CA -0.458 61.704 62.100 0.103 0.000 1.021 425 T CB 0.970 69.891 68.868 0.088 0.000 1.013 425 T HN 0.526 nan 8.240 nan 0.000 0.527 426 A N 0.811 123.682 122.820 0.085 0.000 1.892 426 A HA -0.116 4.203 4.320 -0.002 0.000 0.218 426 A C 2.355 179.967 177.584 0.046 0.000 1.188 426 A CA 1.513 53.592 52.037 0.070 0.000 0.631 426 A CB -0.943 18.100 19.000 0.070 0.000 0.822 426 A HN 0.923 nan 8.150 nan 0.000 0.447 427 E N -0.098 120.132 120.200 0.050 0.000 2.038 427 E HA -0.223 4.126 4.350 -0.002 0.000 0.195 427 E C 1.981 178.597 176.600 0.027 0.000 1.000 427 E CA 1.646 58.071 56.400 0.041 0.000 0.803 427 E CB -0.444 29.290 29.700 0.056 0.000 0.750 427 E HN 0.785 nan 8.360 nan 0.000 0.448 428 E N 0.617 120.849 120.200 0.053 0.000 2.085 428 E HA -0.161 4.188 4.350 -0.002 0.000 0.194 428 E C 2.380 178.937 176.600 -0.071 0.000 0.994 428 E CA 0.698 57.121 56.400 0.038 0.000 0.801 428 E CB -0.145 29.642 29.700 0.144 0.000 0.743 428 E HN 0.178 nan 8.360 nan 0.000 0.453 429 L N 0.900 122.110 121.223 -0.022 0.000 2.012 429 L HA -0.224 4.115 4.340 -0.002 0.000 0.210 429 L C 2.742 179.569 176.870 -0.072 0.000 1.073 429 L CA 1.564 56.394 54.840 -0.018 0.000 0.748 429 L CB -0.630 41.414 42.059 -0.026 0.000 0.891 429 L HN 0.235 nan 8.230 nan 0.000 0.431 430 S N -0.637 115.027 115.700 -0.060 0.000 2.399 430 S HA -0.196 4.272 4.470 -0.002 0.000 0.231 430 S C 1.652 176.176 174.600 -0.128 0.000 1.022 430 S CA 1.192 59.347 58.200 -0.075 0.000 0.983 430 S CB -0.433 62.749 63.200 -0.029 0.000 0.803 430 S HN 0.499 nan 8.310 nan 0.000 0.480 431 E N 1.228 121.336 120.200 -0.154 0.000 2.072 431 E HA -0.034 4.314 4.350 -0.002 0.000 0.191 431 E C 2.175 178.560 176.600 -0.358 0.000 0.985 431 E CA 1.353 57.624 56.400 -0.216 0.000 0.801 431 E CB -0.348 29.235 29.700 -0.196 0.000 0.750 431 E HN 0.545 nan 8.360 nan 0.000 0.452 432 M N 0.528 119.847 119.600 -0.468 0.000 2.132 432 M HA -0.136 4.342 4.480 -0.002 0.000 0.263 432 M C 2.400 178.426 176.300 -0.458 0.000 1.065 432 M CA 1.022 56.045 55.300 -0.462 0.000 1.122 432 M CB -0.052 32.381 32.600 -0.279 0.000 1.365 432 M HN 0.008 nan 8.290 nan 0.000 0.411 433 V N 0.331 119.972 119.914 -0.454 0.000 2.407 433 V HA -0.235 3.884 4.120 -0.002 0.000 0.248 433 V C 2.598 178.529 176.094 -0.271 0.000 1.055 433 V CA 1.885 63.919 62.300 -0.445 0.000 1.049 433 V CB -1.155 30.474 31.823 -0.323 0.000 0.662 433 V HN 0.503 nan 8.190 nan 0.000 0.455 434 A N 0.056 122.756 122.820 -0.201 0.000 1.902 434 A HA -0.175 4.143 4.320 -0.002 0.000 0.217 434 A C 2.173 179.688 177.584 -0.115 0.000 1.181 434 A CA 1.883 53.842 52.037 -0.130 0.000 0.623 434 A CB -0.526 18.416 19.000 -0.097 0.000 0.818 434 A HN 0.497 nan 8.150 nan 0.000 0.443 435 I N -0.866 119.625 120.570 -0.133 0.000 2.286 435 I HA -0.316 3.853 4.170 -0.002 0.000 0.248 435 I C 2.754 178.812 176.117 -0.098 0.000 1.115 435 I CA 1.506 62.752 61.300 -0.090 0.000 1.392 435 I CB -0.296 37.663 38.000 -0.069 0.000 1.065 435 I HN 0.365 nan 8.210 nan 0.000 0.418 436 M N 0.161 119.663 119.600 -0.165 0.000 2.080 436 M HA -0.268 4.211 4.480 -0.002 0.000 0.260 436 M C 2.445 178.689 176.300 -0.094 0.000 1.068 436 M CA 1.854 57.061 55.300 -0.154 0.000 1.109 436 M CB -0.389 32.055 32.600 -0.260 0.000 1.342 436 M HN 0.095 nan 8.290 nan 0.000 0.405 437 K N 0.161 120.503 120.400 -0.096 0.000 2.063 437 K HA -0.261 4.058 4.320 -0.002 0.000 0.208 437 K C 2.047 178.652 176.600 0.008 0.000 1.048 437 K CA 1.763 58.022 56.287 -0.046 0.000 0.928 437 K CB -0.148 32.315 32.500 -0.062 0.000 0.713 437 K HN 0.358 nan 8.250 nan 0.000 0.442 438 Q N -0.191 119.609 119.800 -0.001 0.000 2.050 438 Q HA -0.157 4.182 4.340 -0.002 0.000 0.202 438 Q C 1.911 177.945 176.000 0.057 0.000 0.980 438 Q CA 1.555 57.386 55.803 0.046 0.000 0.840 438 Q CB -0.167 28.583 28.738 0.019 0.000 0.898 438 Q HN 0.423 nan 8.270 nan 0.000 0.424 439 A N 0.701 123.526 122.820 0.007 0.000 1.902 439 A HA -0.167 4.152 4.320 -0.002 0.000 0.217 439 A C 1.990 179.568 177.584 -0.010 0.000 1.181 439 A CA 1.339 53.367 52.037 -0.014 0.000 0.623 439 A CB -0.665 18.315 19.000 -0.034 0.000 0.818 439 A HN 0.477 nan 8.150 nan 0.000 0.443 440 I N -1.242 119.335 120.570 0.011 0.000 2.179 440 I HA -0.282 3.886 4.170 -0.002 0.000 0.242 440 I C 2.543 178.701 176.117 0.069 0.000 1.088 440 I CA 1.892 63.209 61.300 0.029 0.000 1.357 440 I CB -0.463 37.563 38.000 0.043 0.000 1.051 440 I HN 0.621 nan 8.210 nan 0.000 0.409 441 H N 1.233 120.313 119.070 0.018 0.000 2.293 441 H HA -0.165 4.389 4.556 -0.002 0.000 0.300 441 H C 2.052 177.395 175.328 0.025 0.000 1.082 441 H CA 1.985 58.057 56.048 0.039 0.000 1.308 441 H CB -0.091 29.685 29.762 0.022 0.000 1.375 441 H HN 0.289 nan 8.280 nan 0.000 0.495 442 E N -0.474 119.606 120.200 -0.200 0.000 2.153 442 E HA -0.120 4.228 4.350 -0.002 0.000 0.194 442 E C 2.308 178.790 176.600 -0.197 0.000 0.988 442 E CA 1.199 57.449 56.400 -0.251 0.000 0.811 442 E CB 0.126 29.774 29.700 -0.087 0.000 0.746 442 E HN 0.333 nan 8.360 nan 0.000 0.466 443 V N 0.019 119.848 119.914 -0.142 0.000 2.379 443 V HA -0.140 3.979 4.120 -0.002 0.000 0.243 443 V C 2.289 178.287 176.094 -0.161 0.000 1.035 443 V CA 1.780 63.997 62.300 -0.139 0.000 1.035 443 V CB -0.024 31.722 31.823 -0.128 0.000 0.673 443 V HN 0.249 nan 8.190 nan 0.000 0.457 444 T N -0.191 114.279 114.554 -0.139 0.000 3.067 444 T HA -0.078 4.271 4.350 -0.002 0.000 0.261 444 T C 1.995 176.635 174.700 -0.100 0.000 1.110 444 T CA 1.322 63.316 62.100 -0.177 0.000 1.113 444 T CB -0.181 68.632 68.868 -0.091 0.000 0.917 444 T HN 0.690 nan 8.240 nan 0.000 0.499 445 S N 1.083 116.751 115.700 -0.053 0.000 2.423 445 S HA 0.088 4.556 4.470 -0.002 0.000 0.231 445 S C 1.718 176.309 174.600 -0.015 0.000 1.014 445 S CA 0.529 58.732 58.200 0.006 0.000 0.965 445 S CB -0.559 62.566 63.200 -0.126 0.000 0.785 445 S HN 0.529 nan 8.310 nan 0.000 0.495 446 L N 1.012 122.193 121.223 -0.069 0.000 2.645 446 L HA 0.193 4.532 4.340 -0.002 0.000 0.235 446 L C 0.595 177.440 176.870 -0.041 0.000 1.150 446 L CA 0.077 54.887 54.840 -0.051 0.000 0.911 446 L CB -0.745 41.271 42.059 -0.072 0.000 1.077 446 L HN 0.150 nan 8.230 nan 0.000 0.438 447 E N 0.364 120.541 120.200 -0.039 0.000 2.670 447 E HA -0.234 4.115 4.350 -0.002 0.000 0.257 447 E C 0.264 176.760 176.600 -0.173 0.000 1.186 447 E CA 1.008 57.371 56.400 -0.062 0.000 0.734 447 E CB -1.494 28.251 29.700 0.074 0.000 1.325 447 E HN 0.661 nan 8.360 nan 0.000 0.426 448 D N 0.000 120.298 120.400 -0.170 0.000 6.856 448 D HA 0.000 4.639 4.640 -0.002 0.000 0.175 448 D CA 0.000 53.910 54.000 -0.149 0.000 0.868 448 D CB 0.000 40.721 40.800 -0.131 0.000 0.688 448 D HN 0.000 nan 8.370 nan 0.000 0.683