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 2ohl_1_A DATA FIRST_RESID -1 DATA SEQUENCE FVEMVDNLRG KSGQGYYVEM TVGSPPQTLN ILVDTGSSNF AVGAAPHPFL DATA SEQUENCE HRYYQRQLSS TYRDLRKGVY VPYTQGKWEG ELGTDLVSIP HGPNVTVRAN DATA SEQUENCE IAAITESDKF FINGSNWEGI LGLAYAEIAR PDDSLEPFFD SLVKQTHVPN DATA SEQUENCE LFSLQLcGAX XXXXXXXXXA SVGGSMIIGG IDHSLYTGSL WYTPIRREWY DATA SEQUENCE YEVIIVRVEI NGQDLKMDcK EYNYDKSIVD SGTTNLRLPK KVFEAAVKSI DATA SEQUENCE KAASSTEKFP DGFWLGEQLV cWQAGTTPWN IFPVISLYLM GEVTNQSFRI DATA SEQUENCE TILPQQYLRP VEDVATSQDD cYKFAISQSS TGTVMGAVIM EGFYVVFDRA DATA SEQUENCE RKRIGFAVSA cHVHDEFRTA AVEGPFVTLD MEDcGYN 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 -1 F HA 0.000 nan 4.527 nan 0.000 0.279 -1 F C 0.000 175.818 175.800 0.030 0.000 0.967 -1 F CA 0.000 58.021 58.000 0.035 0.000 1.383 -1 F CB 0.000 39.020 39.000 0.033 0.000 1.145 0 V N -0.684 119.329 119.914 0.166 0.000 2.913 0 V HA -0.176 3.944 4.120 -0.001 0.000 0.260 0 V C 2.160 178.308 176.094 0.090 0.000 1.098 0 V CA 2.147 64.509 62.300 0.103 0.000 1.121 0 V CB -0.702 31.155 31.823 0.057 0.000 0.714 0 V HN 0.530 nan 8.190 nan 0.000 0.487 1 E N 1.485 121.749 120.200 0.107 0.000 2.204 1 E HA -0.229 4.121 4.350 -0.001 0.000 0.194 1 E C 1.836 178.518 176.600 0.137 0.000 0.989 1 E CA 1.845 58.312 56.400 0.111 0.000 0.824 1 E CB -0.412 29.355 29.700 0.110 0.000 0.756 1 E HN 0.685 nan 8.360 nan 0.000 0.477 2 M N 1.124 120.818 119.600 0.157 0.000 2.495 2 M HA 0.142 4.622 4.480 -0.001 0.000 0.237 2 M C 0.389 176.738 176.300 0.083 0.000 1.131 2 M CA -0.129 55.256 55.300 0.142 0.000 1.032 2 M CB 0.892 33.593 32.600 0.169 0.000 1.513 2 M HN -0.205 nan 8.290 nan 0.000 0.488 3 V N 2.189 122.140 119.914 0.063 0.000 2.655 3 V HA -0.062 4.058 4.120 -0.001 0.000 0.300 3 V C 0.614 176.703 176.094 -0.007 0.000 1.044 3 V CA 0.636 62.952 62.300 0.027 0.000 1.095 3 V CB 0.624 32.458 31.823 0.019 0.000 0.952 3 V HN 0.563 nan 8.190 nan 0.000 0.485 4 D N 2.841 123.235 120.400 -0.011 0.000 2.981 4 D HA -0.183 4.456 4.640 -0.001 0.000 0.223 4 D C 0.923 177.187 176.300 -0.059 0.000 1.151 4 D CA 1.116 55.096 54.000 -0.032 0.000 0.827 4 D CB -0.801 39.973 40.800 -0.044 0.000 1.101 4 D HN 0.879 nan 8.370 nan 0.000 0.426 5 N N 0.009 118.690 118.700 -0.031 0.000 2.322 5 N HA 0.043 4.782 4.740 -0.001 0.000 0.194 5 N C 0.212 175.722 175.510 -0.000 0.000 1.126 5 N CA 0.165 53.205 53.050 -0.018 0.000 0.845 5 N CB 0.027 38.554 38.487 0.067 0.000 0.976 5 N HN 0.385 nan 8.380 nan 0.000 0.475 6 L N 0.214 121.426 121.223 -0.019 0.000 2.329 6 L HA 0.546 4.886 4.340 -0.001 0.000 0.279 6 L C 0.303 177.105 176.870 -0.114 0.000 1.014 6 L CA -0.779 54.037 54.840 -0.039 0.000 0.814 6 L CB 1.780 43.863 42.059 0.040 0.000 1.257 6 L HN -0.050 nan 8.230 nan 0.000 0.424 7 R N 0.586 120.850 120.500 -0.394 0.000 2.950 7 R HA 0.919 5.259 4.340 -0.001 0.000 0.253 7 R C -0.468 175.338 176.300 -0.824 0.000 1.168 7 R CA -0.666 55.110 56.100 -0.541 0.000 1.014 7 R CB 2.292 32.261 30.300 -0.551 0.000 1.228 7 R HN 0.805 nan 8.270 nan 0.000 0.487 8 G N 0.043 108.513 108.800 -0.549 0.000 2.317 8 G HA2 0.257 4.217 3.960 -0.001 0.000 0.293 8 G HA3 0.257 4.217 3.960 -0.001 0.000 0.293 8 G C -1.929 172.897 174.900 -0.123 0.000 1.287 8 G CA -0.749 44.162 45.100 -0.314 0.000 0.850 8 G HN 0.197 nan 8.290 nan 0.000 0.515 9 K N 0.170 120.533 120.400 -0.061 0.000 2.422 9 K HA 0.624 4.944 4.320 -0.001 0.000 0.251 9 K C -0.099 176.455 176.600 -0.076 0.000 0.933 9 K CA -0.730 55.529 56.287 -0.046 0.000 0.798 9 K CB 1.988 34.501 32.500 0.022 0.000 1.238 9 K HN 0.724 nan 8.250 nan 0.000 0.428 10 S N 0.442 116.102 115.700 -0.067 0.000 2.702 10 S HA 0.073 4.542 4.470 -0.001 0.000 0.314 10 S C 1.330 175.923 174.600 -0.011 0.000 1.244 10 S CA 1.986 60.160 58.200 -0.042 0.000 1.058 10 S CB -0.566 62.627 63.200 -0.012 0.000 0.783 10 S HN 0.867 nan 8.310 nan 0.000 0.503 11 G N 4.215 113.014 108.800 -0.001 0.000 2.304 11 G HA2 -0.287 3.673 3.960 -0.001 0.000 0.252 11 G HA3 -0.287 3.673 3.960 -0.001 0.000 0.252 11 G C 0.470 175.399 174.900 0.047 0.000 1.014 11 G CA 0.618 45.735 45.100 0.028 0.000 0.619 11 G HN 0.761 nan 8.290 nan 0.000 0.525 12 Q N 0.987 120.821 119.800 0.057 0.000 2.217 12 Q HA 0.456 4.796 4.340 -0.001 0.000 0.226 12 Q C 1.325 177.419 176.000 0.157 0.000 0.875 12 Q CA 0.155 56.055 55.803 0.162 0.000 0.974 12 Q CB 0.485 29.348 28.738 0.208 0.000 1.079 12 Q HN 1.558 nan 8.270 nan 0.000 0.463 13 G N 0.941 109.748 108.800 0.012 0.000 2.907 13 G HA2 -0.308 3.652 3.960 -0.001 0.000 0.242 13 G HA3 -0.308 3.652 3.960 -0.001 0.000 0.242 13 G C -1.030 173.789 174.900 -0.135 0.000 1.448 13 G CA -0.657 44.417 45.100 -0.043 0.000 0.911 13 G HN 0.321 nan 8.290 nan 0.000 0.553 14 Y N 0.038 120.279 120.300 -0.099 0.000 2.360 14 Y HA 0.628 5.178 4.550 -0.001 0.000 0.337 14 Y C 0.626 176.461 175.900 -0.108 0.000 1.039 14 Y CA -0.255 57.771 58.100 -0.123 0.000 1.109 14 Y CB 1.717 40.105 38.460 -0.120 0.000 1.201 14 Y HN 0.760 nan 8.280 nan 0.000 0.458 15 Y N 0.392 120.705 120.300 0.022 0.000 2.524 15 Y HA 0.827 5.376 4.550 -0.001 0.000 0.344 15 Y C -1.505 174.406 175.900 0.018 0.000 1.012 15 Y CA -1.735 56.350 58.100 -0.025 0.000 1.068 15 Y CB 1.000 39.467 38.460 0.010 0.000 1.249 15 Y HN 0.428 nan 8.280 nan 0.000 0.468 16 V N 2.168 122.195 119.914 0.188 0.000 2.769 16 V HA 0.388 4.508 4.120 -0.001 0.000 0.312 16 V C -0.695 175.495 176.094 0.159 0.000 1.061 16 V CA -0.877 61.495 62.300 0.121 0.000 0.931 16 V CB 1.763 33.595 31.823 0.016 0.000 1.010 16 V HN 0.993 nan 8.190 nan 0.000 0.433 17 E N 5.368 125.663 120.200 0.158 0.000 2.316 17 E HA 0.449 4.799 4.350 -0.001 0.000 0.275 17 E C -0.809 175.813 176.600 0.036 0.000 1.029 17 E CA -0.220 56.254 56.400 0.122 0.000 0.871 17 E CB 0.849 30.637 29.700 0.147 0.000 1.022 17 E HN 0.682 nan 8.360 nan 0.000 0.418 18 M N 2.049 121.657 119.600 0.014 0.000 2.691 18 M HA 0.352 4.831 4.480 -0.001 0.000 0.293 18 M C -0.575 175.724 176.300 -0.001 0.000 1.259 18 M CA -0.950 54.332 55.300 -0.030 0.000 0.827 18 M CB 2.479 35.026 32.600 -0.088 0.000 1.753 18 M HN 0.546 nan 8.290 nan 0.000 0.465 19 T N -0.835 113.718 114.554 -0.002 0.000 2.876 19 T HA 0.815 5.165 4.350 -0.001 0.000 0.289 19 T C -0.985 173.741 174.700 0.042 0.000 1.014 19 T CA -0.740 61.373 62.100 0.020 0.000 0.986 19 T CB 1.535 70.412 68.868 0.015 0.000 1.021 19 T HN 0.412 nan 8.240 nan 0.000 0.458 20 V N 1.980 121.923 119.914 0.048 0.000 2.735 20 V HA 0.871 4.991 4.120 -0.001 0.000 0.310 20 V C 0.946 177.122 176.094 0.137 0.000 1.061 20 V CA 0.368 62.699 62.300 0.051 0.000 0.913 20 V CB 1.044 32.780 31.823 -0.146 0.000 1.005 20 V HN 1.659 nan 8.190 nan 0.000 0.428 21 G N 3.992 112.898 108.800 0.176 0.000 2.860 21 G HA2 -0.096 3.864 3.960 -0.001 0.000 0.553 21 G HA3 -0.096 3.864 3.960 -0.001 0.000 0.553 21 G C -0.347 174.631 174.900 0.131 0.000 1.439 21 G CA -0.224 45.001 45.100 0.209 0.000 0.879 21 G HN 1.101 nan 8.290 nan 0.000 0.545 22 S N 2.526 118.294 115.700 0.114 0.000 2.552 22 S HA 0.713 5.182 4.470 -0.001 0.000 0.314 22 S C -2.080 172.556 174.600 0.060 0.000 1.099 22 S CA -0.847 57.398 58.200 0.075 0.000 1.070 22 S CB 2.486 65.725 63.200 0.065 0.000 0.998 22 S HN 0.819 nan 8.310 nan 0.000 0.474 23 P HA 0.238 nan 4.420 nan 0.000 0.272 23 P C -2.810 174.519 177.300 0.048 0.000 1.230 23 P CA -1.607 61.516 63.100 0.038 0.000 0.788 23 P CB -0.768 30.946 31.700 0.023 0.000 0.949 24 P HA 0.070 nan 4.420 nan 0.000 0.266 24 P C -0.555 176.768 177.300 0.039 0.000 1.215 24 P CA 0.503 63.629 63.100 0.044 0.000 0.763 24 P CB 0.312 32.028 31.700 0.027 0.000 0.806 25 Q N 1.656 121.491 119.800 0.058 0.000 2.303 25 Q HA 0.267 4.606 4.340 -0.001 0.000 0.257 25 Q C -0.001 176.018 176.000 0.033 0.000 0.941 25 Q CA -0.382 55.449 55.803 0.045 0.000 0.931 25 Q CB 0.812 29.603 28.738 0.087 0.000 1.215 25 Q HN 0.372 nan 8.270 nan 0.000 0.437 26 T N 3.928 118.490 114.554 0.013 0.000 2.851 26 T HA 0.388 4.738 4.350 -0.001 0.000 0.298 26 T C -0.080 174.626 174.700 0.010 0.000 0.977 26 T CA -0.085 62.022 62.100 0.011 0.000 1.126 26 T CB 0.222 69.094 68.868 0.006 0.000 0.916 26 T HN 0.329 nan 8.240 nan 0.000 0.529 27 L N 3.084 124.319 121.223 0.020 0.000 2.350 27 L HA 0.543 4.883 4.340 -0.001 0.000 0.260 27 L C -0.226 176.663 176.870 0.031 0.000 1.015 27 L CA -1.328 53.525 54.840 0.022 0.000 0.821 27 L CB 1.870 43.951 42.059 0.036 0.000 1.370 27 L HN 0.424 nan 8.230 nan 0.000 0.416 28 N N 2.169 120.871 118.700 0.004 0.000 2.419 28 N HA 0.525 5.265 4.740 -0.001 0.000 0.277 28 N C -1.131 174.424 175.510 0.075 0.000 1.006 28 N CA -0.346 52.708 53.050 0.005 0.000 0.923 28 N CB 1.863 40.182 38.487 -0.279 0.000 1.140 28 N HN 0.287 nan 8.380 nan 0.000 0.488 29 I N 2.552 123.193 120.570 0.117 0.000 2.447 29 I HA 0.271 4.441 4.170 -0.001 0.000 0.287 29 I C 0.257 176.378 176.117 0.007 0.000 1.023 29 I CA -0.839 60.516 61.300 0.091 0.000 1.083 29 I CB 1.407 39.456 38.000 0.081 0.000 1.245 29 I HN 0.340 nan 8.210 nan 0.000 0.434 30 L N 6.913 128.030 121.223 -0.177 0.000 2.540 30 L HA 0.109 4.449 4.340 -0.001 0.000 0.276 30 L C -0.207 176.520 176.870 -0.239 0.000 1.212 30 L CA 0.204 54.822 54.840 -0.369 0.000 0.893 30 L CB 0.657 42.145 42.059 -0.951 0.000 1.138 30 L HN 0.332 nan 8.230 nan 0.000 0.491 31 V N 4.817 124.625 119.914 -0.177 0.000 2.408 31 V HA 0.201 4.321 4.120 -0.001 0.000 0.267 31 V C -0.339 175.642 176.094 -0.188 0.000 1.047 31 V CA -0.145 62.041 62.300 -0.189 0.000 0.937 31 V CB 1.082 32.805 31.823 -0.166 0.000 0.999 31 V HN 0.730 nan 8.190 nan 0.000 0.472 32 D N 3.129 123.413 120.400 -0.193 0.000 2.389 32 D HA 0.203 4.843 4.640 -0.001 0.000 0.256 32 D C 1.061 177.297 176.300 -0.107 0.000 1.239 32 D CA -0.162 53.754 54.000 -0.139 0.000 0.925 32 D CB 1.634 42.356 40.800 -0.129 0.000 1.145 32 D HN 0.571 nan 8.370 nan 0.000 0.542 33 T N -0.244 114.251 114.554 -0.098 0.000 3.160 33 T HA 0.125 4.474 4.350 -0.001 0.000 0.257 33 T C 1.501 176.302 174.700 0.168 0.000 1.147 33 T CA 0.371 62.467 62.100 -0.008 0.000 1.064 33 T CB 0.144 68.897 68.868 -0.191 0.000 0.949 33 T HN 0.291 nan 8.240 nan 0.000 0.526 34 G N 0.765 109.626 108.800 0.101 0.000 3.284 34 G HA2 0.446 4.406 3.960 -0.001 0.000 0.236 34 G HA3 0.446 4.406 3.960 -0.001 0.000 0.236 34 G C 0.269 175.231 174.900 0.103 0.000 1.158 34 G CA 0.102 45.300 45.100 0.163 0.000 0.774 34 G HN 0.795 nan 8.290 nan 0.000 0.545 35 S N -2.024 113.689 115.700 0.020 0.000 2.688 35 S HA 0.637 5.106 4.470 -0.001 0.000 0.275 35 S C -0.136 174.452 174.600 -0.020 0.000 1.175 35 S CA -0.195 57.998 58.200 -0.011 0.000 0.818 35 S CB 1.694 64.924 63.200 0.050 0.000 1.157 35 S HN -0.017 nan 8.310 nan 0.000 0.482 36 S N 0.277 115.986 115.700 0.014 0.000 2.960 36 S HA 0.384 4.853 4.470 -0.001 0.000 0.256 36 S C -0.508 174.154 174.600 0.103 0.000 1.017 36 S CA -0.562 57.657 58.200 0.031 0.000 1.144 36 S CB -0.264 62.937 63.200 0.003 0.000 1.109 36 S HN 0.636 nan 8.310 nan 0.000 0.638 37 N N 1.588 120.373 118.700 0.142 0.000 2.400 37 N HA 0.354 5.094 4.740 -0.001 0.000 0.288 37 N C -1.664 173.958 175.510 0.186 0.000 1.024 37 N CA -0.335 52.832 53.050 0.195 0.000 0.894 37 N CB 1.257 39.921 38.487 0.294 0.000 1.173 37 N HN 0.129 nan 8.380 nan 0.000 0.487 38 F N 2.817 122.770 119.950 0.005 0.000 2.438 38 F HA 0.441 4.968 4.527 -0.001 0.000 0.360 38 F C -0.382 175.346 175.800 -0.121 0.000 1.118 38 F CA -1.447 56.507 58.000 -0.076 0.000 1.164 38 F CB -0.221 38.744 39.000 -0.058 0.000 1.131 38 F HN 0.406 nan 8.300 nan 0.000 0.527 39 A N 6.352 128.976 122.820 -0.327 0.000 2.398 39 A HA 0.772 5.092 4.320 -0.001 0.000 0.301 39 A C -1.441 175.870 177.584 -0.455 0.000 1.041 39 A CA -0.309 51.377 52.037 -0.585 0.000 0.711 39 A CB 1.395 19.728 19.000 -1.112 0.000 1.240 39 A HN 1.152 nan 8.150 nan 0.000 0.420 40 V N -0.177 119.514 119.914 -0.372 0.000 2.971 40 V HA 0.922 5.042 4.120 -0.001 0.000 0.309 40 V C 0.289 176.426 176.094 0.072 0.000 1.130 40 V CA -0.224 62.000 62.300 -0.127 0.000 0.964 40 V CB 1.323 32.969 31.823 -0.295 0.000 1.029 40 V HN 1.680 nan 8.190 nan 0.000 0.427 41 G N 1.820 110.773 108.800 0.255 0.000 2.313 41 G HA2 0.515 4.475 3.960 -0.001 0.000 0.250 41 G HA3 0.515 4.475 3.960 -0.001 0.000 0.250 41 G C 0.594 175.603 174.900 0.183 0.000 1.281 41 G CA 0.176 45.413 45.100 0.228 0.000 0.917 41 G HN 1.923 nan 8.290 nan 0.000 0.501 42 A N 1.701 124.603 122.820 0.137 0.000 2.538 42 A HA 0.774 5.094 4.320 -0.001 0.000 0.269 42 A C 0.911 178.495 177.584 -0.001 0.000 1.231 42 A CA 0.735 52.862 52.037 0.151 0.000 0.948 42 A CB 0.194 19.269 19.000 0.124 0.000 1.110 42 A HN 1.635 nan 8.150 nan 0.000 0.529 43 A N 0.460 123.141 122.820 -0.231 0.000 2.539 43 A HA 0.745 5.065 4.320 -0.001 0.000 0.296 43 A C -3.087 173.958 177.584 -0.898 0.000 1.073 43 A CA -1.595 50.149 52.037 -0.489 0.000 0.700 43 A CB 1.026 19.903 19.000 -0.205 0.000 1.296 43 A HN -0.010 nan 8.150 nan 0.000 0.405 44 P HA 0.108 nan 4.420 nan 0.000 0.230 44 P C -0.473 176.621 177.300 -0.342 0.000 1.791 44 P CA 0.313 62.939 63.100 -0.791 0.000 1.020 44 P CB -0.842 30.607 31.700 -0.418 0.000 1.977 45 H N 3.944 122.783 119.070 -0.385 0.000 2.764 45 H HA 0.105 4.661 4.556 -0.001 0.000 0.341 45 H C -0.997 174.164 175.328 -0.277 0.000 1.072 45 H CA -1.118 54.750 56.048 -0.301 0.000 1.444 45 H CB 0.935 30.533 29.762 -0.274 0.000 1.458 45 H HN 0.096 nan 8.280 nan 0.000 0.572 46 P HA -0.180 nan 4.420 nan 0.000 0.218 46 P C 0.837 178.170 177.300 0.055 0.000 1.149 46 P CA 1.012 63.971 63.100 -0.234 0.000 0.817 46 P CB 0.105 31.605 31.700 -0.334 0.000 0.785 47 F N -0.496 119.513 119.950 0.097 0.000 2.502 47 F HA 0.044 4.571 4.527 -0.001 0.000 0.298 47 F C 1.524 177.244 175.800 -0.133 0.000 1.111 47 F CA -0.384 57.629 58.000 0.021 0.000 1.445 47 F CB -1.447 37.617 39.000 0.106 0.000 1.081 47 F HN -0.151 nan 8.300 nan 0.000 0.558 48 L N 0.052 121.290 121.223 0.024 0.000 2.371 48 L HA 0.128 4.468 4.340 -0.001 0.000 0.272 48 L C 1.722 178.567 176.870 -0.041 0.000 1.124 48 L CA -0.316 54.453 54.840 -0.119 0.000 0.816 48 L CB 0.715 42.635 42.059 -0.231 0.000 1.129 48 L HN 0.130 nan 8.230 nan 0.000 0.448 49 H N 2.823 121.848 119.070 -0.074 0.000 2.482 49 H HA 0.088 4.644 4.556 -0.001 0.000 0.286 49 H C 0.264 175.576 175.328 -0.026 0.000 1.017 49 H CA 0.565 56.587 56.048 -0.043 0.000 1.322 49 H CB 0.527 30.246 29.762 -0.072 0.000 1.426 49 H HN 0.561 nan 8.280 nan 0.000 0.546 50 R N -0.513 120.054 120.500 0.111 0.000 2.728 50 R HA 0.323 4.662 4.340 -0.001 0.000 0.274 50 R C -1.942 174.410 176.300 0.087 0.000 1.030 50 R CA -0.916 55.187 56.100 0.004 0.000 0.876 50 R CB 1.568 31.836 30.300 -0.054 0.000 1.259 50 R HN 0.046 nan 8.270 nan 0.000 0.468 51 Y N -2.413 117.880 120.300 -0.011 0.000 2.656 51 Y HA 0.477 5.026 4.550 -0.001 0.000 0.334 51 Y C -1.539 174.407 175.900 0.077 0.000 1.179 51 Y CA -1.644 56.459 58.100 0.006 0.000 1.050 51 Y CB 0.592 39.035 38.460 -0.030 0.000 1.308 51 Y HN 0.557 nan 8.280 nan 0.000 0.456 52 Y N 2.925 123.293 120.300 0.112 0.000 2.605 52 Y HA 0.270 4.819 4.550 -0.001 0.000 0.336 52 Y C -0.436 175.491 175.900 0.044 0.000 1.111 52 Y CA -0.521 57.592 58.100 0.021 0.000 1.422 52 Y CB 0.626 39.079 38.460 -0.011 0.000 1.193 52 Y HN 0.682 nan 8.280 nan 0.000 0.526 53 Q N 7.185 126.912 119.800 -0.121 0.000 2.462 53 Q HA 0.273 4.613 4.340 -0.001 0.000 0.247 53 Q C 0.932 176.659 176.000 -0.456 0.000 1.044 53 Q CA -0.462 55.206 55.803 -0.224 0.000 0.803 53 Q CB 1.109 29.764 28.738 -0.139 0.000 1.190 53 Q HN 0.788 nan 8.270 nan 0.000 0.507 54 R N 1.249 121.301 120.500 -0.747 0.000 2.073 54 R HA -0.212 4.128 4.340 -0.001 0.000 0.234 54 R C 2.160 178.205 176.300 -0.425 0.000 1.134 54 R CA 1.630 57.208 56.100 -0.870 0.000 0.952 54 R CB -0.062 29.500 30.300 -1.229 0.000 0.850 54 R HN 0.620 nan 8.270 nan 0.000 0.433 55 Q N 1.342 120.963 119.800 -0.298 0.000 2.344 55 Q HA -0.216 4.124 4.340 -0.001 0.000 0.212 55 Q C 1.504 177.444 176.000 -0.099 0.000 0.991 55 Q CA 1.657 57.370 55.803 -0.150 0.000 0.897 55 Q CB -0.390 28.284 28.738 -0.108 0.000 0.915 55 Q HN 0.471 nan 8.270 nan 0.000 0.438 56 L N 0.720 121.874 121.223 -0.115 0.000 2.591 56 L HA 0.206 4.546 4.340 -0.001 0.000 0.228 56 L C 0.837 177.695 176.870 -0.019 0.000 1.133 56 L CA 0.017 54.822 54.840 -0.058 0.000 0.880 56 L CB 0.250 42.274 42.059 -0.058 0.000 1.033 56 L HN 0.041 nan 8.230 nan 0.000 0.450 57 S N -0.750 114.942 115.700 -0.012 0.000 2.596 57 S HA 0.215 4.685 4.470 -0.001 0.000 0.318 57 S C 1.089 175.749 174.600 0.100 0.000 1.097 57 S CA -0.532 57.707 58.200 0.065 0.000 1.080 57 S CB 1.392 64.665 63.200 0.123 0.000 0.991 57 S HN 0.283 nan 8.310 nan 0.000 0.471 58 S N 2.915 118.665 115.700 0.083 0.000 2.453 58 S HA -0.089 4.381 4.470 -0.001 0.000 0.231 58 S C 1.517 176.173 174.600 0.093 0.000 1.005 58 S CA 1.166 59.412 58.200 0.077 0.000 0.949 58 S CB -0.763 62.469 63.200 0.052 0.000 0.774 58 S HN 0.856 nan 8.310 nan 0.000 0.510 59 T N -2.137 112.485 114.554 0.115 0.000 3.107 59 T HA 0.200 4.550 4.350 -0.001 0.000 0.249 59 T C 0.287 175.070 174.700 0.137 0.000 1.096 59 T CA -0.554 61.610 62.100 0.106 0.000 1.012 59 T CB -0.732 68.193 68.868 0.096 0.000 0.977 59 T HN 0.427 nan 8.240 nan 0.000 0.527 60 Y N 3.080 123.425 120.300 0.074 0.000 2.497 60 Y HA 0.406 4.956 4.550 -0.001 0.000 0.334 60 Y C 0.172 176.111 175.900 0.065 0.000 1.199 60 Y CA -0.861 57.293 58.100 0.089 0.000 1.425 60 Y CB 0.409 38.902 38.460 0.056 0.000 1.291 60 Y HN 0.074 nan 8.280 nan 0.000 0.562 61 R N 4.386 124.326 120.500 -0.933 0.000 2.574 61 R HA 0.196 4.535 4.340 -0.001 0.000 0.288 61 R C -1.640 174.092 176.300 -0.946 0.000 1.004 61 R CA -1.066 54.571 56.100 -0.773 0.000 0.895 61 R CB 1.438 31.555 30.300 -0.305 0.000 1.191 61 R HN 0.632 nan 8.270 nan 0.000 0.444 62 D N 2.727 122.780 120.400 -0.579 0.000 2.256 62 D HA 0.122 4.762 4.640 -0.001 0.000 0.250 62 D C 0.470 176.720 176.300 -0.084 0.000 1.093 62 D CA -0.130 53.750 54.000 -0.200 0.000 0.882 62 D CB 1.405 42.234 40.800 0.048 0.000 1.185 62 D HN 0.476 nan 8.370 nan 0.000 0.437 63 L N 3.371 124.587 121.223 -0.011 0.000 2.607 63 L HA 0.212 4.552 4.340 -0.001 0.000 0.228 63 L C 0.837 177.727 176.870 0.033 0.000 1.123 63 L CA -0.112 54.734 54.840 0.011 0.000 0.890 63 L CB -0.019 42.059 42.059 0.032 0.000 1.103 63 L HN 0.434 nan 8.230 nan 0.000 0.468 64 R N 0.883 121.412 120.500 0.049 0.000 3.336 64 R HA -0.186 4.154 4.340 -0.001 0.000 0.260 64 R C -0.161 176.169 176.300 0.050 0.000 1.032 64 R CA 0.613 56.743 56.100 0.050 0.000 0.693 64 R CB -1.672 28.648 30.300 0.034 0.000 1.134 64 R HN 0.282 nan 8.270 nan 0.000 0.433 65 K N -0.401 120.038 120.400 0.064 0.000 2.569 65 K HA 0.425 4.745 4.320 -0.001 0.000 0.259 65 K C -0.413 176.233 176.600 0.077 0.000 0.932 65 K CA -0.036 56.287 56.287 0.061 0.000 0.833 65 K CB 1.851 34.383 32.500 0.054 0.000 1.340 65 K HN 0.157 nan 8.250 nan 0.000 0.429 66 G N 1.066 109.909 108.800 0.070 0.000 2.488 66 G HA2 0.640 4.599 3.960 -0.001 0.000 0.318 66 G HA3 0.640 4.599 3.960 -0.001 0.000 0.318 66 G C -0.736 174.208 174.900 0.074 0.000 1.188 66 G CA -0.608 44.541 45.100 0.081 0.000 0.944 66 G HN 0.483 nan 8.290 nan 0.000 0.495 67 V N -2.047 117.909 119.914 0.070 0.000 2.789 67 V HA 0.712 4.832 4.120 -0.001 0.000 0.311 67 V C -1.518 174.527 176.094 -0.082 0.000 1.073 67 V CA -1.325 60.976 62.300 0.003 0.000 0.921 67 V CB 1.578 33.407 31.823 0.009 0.000 1.009 67 V HN 0.708 nan 8.190 nan 0.000 0.426 68 Y N 2.861 123.008 120.300 -0.255 0.000 2.338 68 Y HA 0.763 5.313 4.550 -0.001 0.000 0.333 68 Y C -0.753 174.866 175.900 -0.467 0.000 0.968 68 Y CA -0.915 56.987 58.100 -0.329 0.000 1.123 68 Y CB 2.139 40.485 38.460 -0.190 0.000 1.165 68 Y HN 0.594 nan 8.280 nan 0.000 0.452 69 V N 9.255 128.617 119.914 -0.919 0.000 2.266 69 V HA 0.385 4.505 4.120 -0.001 0.000 0.271 69 V C -2.399 173.409 176.094 -0.476 0.000 1.032 69 V CA -1.676 60.176 62.300 -0.747 0.000 0.806 69 V CB 0.783 31.807 31.823 -1.331 0.000 1.052 69 V HN 0.617 nan 8.190 nan 0.000 0.449 70 P HA 0.573 nan 4.420 nan 0.000 0.284 70 P C -1.430 175.898 177.300 0.047 0.000 1.258 70 P CA -0.294 62.755 63.100 -0.086 0.000 0.824 70 P CB 1.304 33.063 31.700 0.098 0.000 1.038 71 Y N -3.003 117.305 120.300 0.013 0.000 2.705 71 Y HA 0.559 5.109 4.550 -0.001 0.000 0.332 71 Y C -0.416 175.517 175.900 0.055 0.000 1.221 71 Y CA -1.327 56.801 58.100 0.046 0.000 1.059 71 Y CB -0.277 38.229 38.460 0.078 0.000 1.298 71 Y HN 0.104 nan 8.280 nan 0.000 0.459 72 T N 2.829 117.543 114.554 0.267 0.000 2.928 72 T HA -0.005 4.345 4.350 -0.001 0.000 0.305 72 T C -0.064 174.718 174.700 0.135 0.000 1.035 72 T CA 0.083 62.271 62.100 0.147 0.000 1.145 72 T CB 0.038 68.983 68.868 0.129 0.000 0.963 72 T HN 0.600 nan 8.240 nan 0.000 0.545 73 Q N 1.174 121.001 119.800 0.044 0.000 2.377 73 Q HA -0.173 4.167 4.340 -0.001 0.000 0.368 73 Q C 0.388 176.361 176.000 -0.044 0.000 1.284 73 Q CA 1.508 57.317 55.803 0.011 0.000 1.172 73 Q CB -1.365 27.406 28.738 0.055 0.000 1.331 73 Q HN 1.150 nan 8.270 nan 0.000 0.311 74 G N 0.206 108.808 108.800 -0.329 0.000 2.321 74 G HA2 0.480 4.440 3.960 -0.001 0.000 0.298 74 G HA3 0.480 4.440 3.960 -0.001 0.000 0.298 74 G C -1.614 172.576 174.900 -1.184 0.000 1.385 74 G CA -0.262 44.449 45.100 -0.649 0.000 0.856 74 G HN 0.363 nan 8.290 nan 0.000 0.584 75 K N -1.259 118.643 120.400 -0.831 0.000 2.625 75 K HA 0.710 5.030 4.320 -0.001 0.000 0.284 75 K C -1.007 175.465 176.600 -0.214 0.000 0.984 75 K CA -0.971 54.949 56.287 -0.612 0.000 0.865 75 K CB 1.187 33.373 32.500 -0.523 0.000 1.468 75 K HN 1.432 nan 8.250 nan 0.000 0.407 76 W N 0.776 121.851 121.300 -0.375 0.000 2.975 76 W HA 0.823 5.483 4.660 -0.001 0.000 0.342 76 W C -1.489 174.729 176.519 -0.502 0.000 1.168 76 W CA -0.626 56.414 57.345 -0.508 0.000 1.141 76 W CB 1.560 30.471 29.460 -0.914 0.000 1.445 76 W HN 0.974 nan 8.180 nan 0.000 0.560 77 E N 1.053 121.224 120.200 -0.048 0.000 2.354 77 E HA 0.558 4.908 4.350 -0.001 0.000 0.283 77 E C -1.038 175.651 176.600 0.148 0.000 0.938 77 E CA -0.410 55.876 56.400 -0.191 0.000 0.777 77 E CB 1.867 31.377 29.700 -0.316 0.000 1.222 77 E HN 0.922 nan 8.360 nan 0.000 0.423 78 G N 2.310 111.210 108.800 0.166 0.000 2.561 78 G HA2 0.370 4.330 3.960 -0.001 0.000 0.310 78 G HA3 0.370 4.330 3.960 -0.001 0.000 0.310 78 G C -1.515 173.487 174.900 0.171 0.000 1.292 78 G CA -0.750 44.475 45.100 0.209 0.000 0.811 78 G HN 0.452 nan 8.290 nan 0.000 0.482 79 E N 0.000 120.299 120.200 0.165 0.000 2.176 79 E HA 0.488 4.837 4.350 -0.001 0.000 0.267 79 E C -0.640 176.068 176.600 0.179 0.000 0.893 79 E CA -0.509 55.982 56.400 0.150 0.000 0.761 79 E CB 2.580 32.359 29.700 0.131 0.000 1.133 79 E HN 0.272 nan 8.360 nan 0.000 0.409 80 L N 2.442 123.763 121.223 0.164 0.000 2.326 80 L HA 0.620 4.959 4.340 -0.001 0.000 0.278 80 L C 0.644 177.615 176.870 0.169 0.000 1.092 80 L CA -0.115 54.822 54.840 0.161 0.000 0.810 80 L CB 1.067 43.203 42.059 0.129 0.000 1.153 80 L HN 0.680 nan 8.230 nan 0.000 0.439 81 G N 0.800 109.710 108.800 0.184 0.000 2.782 81 G HA2 0.691 4.650 3.960 -0.001 0.000 0.304 81 G HA3 0.691 4.650 3.960 -0.001 0.000 0.304 81 G C -1.163 173.790 174.900 0.088 0.000 1.315 81 G CA -0.140 45.027 45.100 0.110 0.000 0.791 81 G HN 0.527 nan 8.290 nan 0.000 0.519 82 T N -2.300 112.253 114.554 -0.001 0.000 2.896 82 T HA 0.741 5.091 4.350 -0.001 0.000 0.297 82 T C -1.505 173.249 174.700 0.090 0.000 1.108 82 T CA -0.596 61.543 62.100 0.065 0.000 1.004 82 T CB 2.898 71.784 68.868 0.031 0.000 1.159 82 T HN 0.697 nan 8.240 nan 0.000 0.499 83 D N -0.351 120.141 120.400 0.154 0.000 2.738 83 D HA 0.320 4.959 4.640 -0.001 0.000 0.308 83 D C -1.172 175.222 176.300 0.157 0.000 1.311 83 D CA -0.681 53.433 54.000 0.190 0.000 0.799 83 D CB 1.438 42.451 40.800 0.354 0.000 1.332 83 D HN 0.701 nan 8.370 nan 0.000 0.441 84 L N 0.939 122.249 121.223 0.144 0.000 2.331 84 L HA 0.551 4.890 4.340 -0.001 0.000 0.278 84 L C -0.222 176.725 176.870 0.128 0.000 1.106 84 L CA -0.572 54.337 54.840 0.115 0.000 0.824 84 L CB 1.178 43.290 42.059 0.089 0.000 1.142 84 L HN 0.110 nan 8.230 nan 0.000 0.443 85 V N 2.027 122.021 119.914 0.134 0.000 2.789 85 V HA 0.582 4.702 4.120 -0.001 0.000 0.311 85 V C -0.373 175.792 176.094 0.118 0.000 1.073 85 V CA -0.479 61.907 62.300 0.143 0.000 0.921 85 V CB 2.054 34.013 31.823 0.226 0.000 1.009 85 V HN 0.789 nan 8.190 nan 0.000 0.426 86 S N 2.783 118.523 115.700 0.066 0.000 2.588 86 S HA 0.768 5.238 4.470 -0.001 0.000 0.275 86 S C -1.227 173.377 174.600 0.006 0.000 1.130 86 S CA -0.540 57.688 58.200 0.047 0.000 0.855 86 S CB 1.553 64.768 63.200 0.025 0.000 1.116 86 S HN 0.582 nan 8.310 nan 0.000 0.472 87 I N 4.006 124.583 120.570 0.011 0.000 2.502 87 I HA 0.297 4.467 4.170 -0.001 0.000 0.276 87 I C -1.935 174.160 176.117 -0.037 0.000 1.057 87 I CA -2.178 59.113 61.300 -0.015 0.000 1.163 87 I CB 1.600 39.611 38.000 0.017 0.000 1.288 87 I HN 0.423 nan 8.210 nan 0.000 0.479 88 P HA -0.205 nan 4.420 nan 0.000 0.217 88 P C 0.659 177.761 177.300 -0.330 0.000 1.158 88 P CA 1.658 64.610 63.100 -0.246 0.000 0.887 88 P CB 0.004 31.482 31.700 -0.370 0.000 0.792 89 H N -1.129 117.965 119.070 0.039 0.000 2.638 89 H HA 0.508 5.064 4.556 -0.001 0.000 0.293 89 H C 1.107 176.471 175.328 0.060 0.000 1.316 89 H CA 0.119 56.196 56.048 0.047 0.000 1.099 89 H CB -0.395 29.392 29.762 0.042 0.000 1.515 89 H HN 0.124 nan 8.280 nan 0.000 0.505 90 G N 0.780 109.647 108.800 0.111 0.000 3.166 90 G HA2 0.390 4.350 3.960 -0.001 0.000 0.267 90 G HA3 0.390 4.350 3.960 -0.001 0.000 0.267 90 G C -2.636 172.330 174.900 0.111 0.000 1.256 90 G CA -1.280 43.890 45.100 0.117 0.000 0.859 90 G HN -0.025 nan 8.290 nan 0.000 0.590 91 P HA 0.199 nan 4.420 nan 0.000 0.274 91 P C -0.647 176.685 177.300 0.053 0.000 1.256 91 P CA -0.477 62.679 63.100 0.093 0.000 0.795 91 P CB 0.693 32.446 31.700 0.088 0.000 1.038 92 N N 0.140 118.864 118.700 0.040 0.000 3.331 92 N HA 0.233 4.972 4.740 -0.001 0.000 0.303 92 N C -0.639 174.879 175.510 0.013 0.000 1.326 92 N CA -0.305 52.759 53.050 0.023 0.000 1.207 92 N CB -0.914 37.585 38.487 0.020 0.000 1.477 92 N HN 0.157 nan 8.380 nan 0.000 0.541 93 V N -2.112 117.806 119.914 0.007 0.000 3.158 93 V HA 0.765 4.884 4.120 -0.001 0.000 0.315 93 V C 0.076 176.168 176.094 -0.002 0.000 1.148 93 V CA -0.741 61.553 62.300 -0.010 0.000 1.042 93 V CB 1.828 33.626 31.823 -0.041 0.000 1.101 93 V HN 0.089 nan 8.190 nan 0.000 0.448 94 T N 1.461 116.009 114.554 -0.010 0.000 2.991 94 T HA 0.662 5.011 4.350 -0.001 0.000 0.303 94 T C -0.602 174.091 174.700 -0.011 0.000 1.015 94 T CA -0.268 61.836 62.100 0.008 0.000 1.007 94 T CB 1.364 70.242 68.868 0.017 0.000 1.034 94 T HN 1.435 nan 8.240 nan 0.000 0.446 95 V N 1.602 121.516 119.914 -0.000 0.000 2.919 95 V HA 0.792 4.912 4.120 -0.001 0.000 0.316 95 V C -0.296 175.810 176.094 0.021 0.000 1.077 95 V CA -1.511 60.764 62.300 -0.041 0.000 0.977 95 V CB 1.906 33.634 31.823 -0.158 0.000 1.039 95 V HN 0.849 nan 8.190 nan 0.000 0.441 96 R N 2.359 122.862 120.500 0.005 0.000 2.207 96 R HA 0.792 5.132 4.340 -0.001 0.000 0.334 96 R C -0.341 175.993 176.300 0.056 0.000 1.013 96 R CA 0.335 56.461 56.100 0.044 0.000 0.858 96 R CB 0.816 31.130 30.300 0.024 0.000 1.094 96 R HN 1.268 nan 8.270 nan 0.000 0.457 97 A N 4.019 126.919 122.820 0.134 0.000 2.423 97 A HA 0.437 4.757 4.320 -0.001 0.000 0.304 97 A C -0.965 176.745 177.584 0.209 0.000 1.104 97 A CA -1.090 51.062 52.037 0.192 0.000 0.757 97 A CB 1.264 20.491 19.000 0.379 0.000 1.313 97 A HN 0.823 nan 8.150 nan 0.000 0.423 98 N N 0.637 119.462 118.700 0.209 0.000 2.492 98 N HA 0.298 5.037 4.740 -0.001 0.000 0.262 98 N C -0.882 174.766 175.510 0.231 0.000 1.202 98 N CA 0.709 53.874 53.050 0.191 0.000 0.926 98 N CB 0.599 39.187 38.487 0.167 0.000 1.078 98 N HN 0.496 nan 8.380 nan 0.000 0.454 99 I N 0.934 121.579 120.570 0.125 0.000 2.466 99 I HA 0.315 4.484 4.170 -0.001 0.000 0.289 99 I C -0.142 175.973 176.117 -0.003 0.000 1.026 99 I CA -1.049 60.208 61.300 -0.071 0.000 1.078 99 I CB 1.883 39.765 38.000 -0.196 0.000 1.249 99 I HN 0.346 nan 8.210 nan 0.000 0.429 100 A N 5.011 127.783 122.820 -0.079 0.000 2.269 100 A HA 0.721 5.041 4.320 -0.001 0.000 0.302 100 A C 0.347 177.916 177.584 -0.025 0.000 1.266 100 A CA -0.420 51.638 52.037 0.034 0.000 0.894 100 A CB 0.427 19.491 19.000 0.106 0.000 1.147 100 A HN 0.835 nan 8.150 nan 0.000 0.537 101 A N 4.213 127.098 122.820 0.109 0.000 2.415 101 A HA 0.509 4.828 4.320 -0.001 0.000 0.309 101 A C 0.180 177.831 177.584 0.111 0.000 1.356 101 A CA -0.347 51.770 52.037 0.133 0.000 0.998 101 A CB -0.560 18.551 19.000 0.185 0.000 1.145 101 A HN 0.772 nan 8.150 nan 0.000 0.545 102 I N 3.489 124.102 120.570 0.071 0.000 2.578 102 I HA 0.000 4.170 4.170 -0.001 0.000 0.286 102 I C 1.505 177.696 176.117 0.123 0.000 1.126 102 I CA 0.474 61.841 61.300 0.111 0.000 1.380 102 I CB 0.584 38.617 38.000 0.055 0.000 1.408 102 I HN 0.799 nan 8.210 nan 0.000 0.532 103 T N 1.095 115.715 114.554 0.110 0.000 3.023 103 T HA 0.224 4.574 4.350 -0.001 0.000 0.253 103 T C 0.333 175.075 174.700 0.068 0.000 1.038 103 T CA -0.214 61.927 62.100 0.068 0.000 0.962 103 T CB 0.354 69.253 68.868 0.052 0.000 1.018 103 T HN 0.655 nan 8.240 nan 0.000 0.521 104 E N 0.688 120.941 120.200 0.087 0.000 2.381 104 E HA 0.487 4.837 4.350 -0.001 0.000 0.286 104 E C -1.550 175.085 176.600 0.059 0.000 0.960 104 E CA -0.506 55.937 56.400 0.072 0.000 0.793 104 E CB 1.828 31.549 29.700 0.036 0.000 1.225 104 E HN 0.337 nan 8.360 nan 0.000 0.420 105 S N 2.700 118.454 115.700 0.089 0.000 2.625 105 S HA 0.676 5.145 4.470 -0.001 0.000 0.271 105 S C -1.602 173.054 174.600 0.093 0.000 1.161 105 S CA -0.927 57.307 58.200 0.057 0.000 0.820 105 S CB 2.034 65.260 63.200 0.044 0.000 1.137 105 S HN 0.437 nan 8.310 nan 0.000 0.470 106 D N 0.046 120.496 120.400 0.084 0.000 2.764 106 D HA 0.363 5.003 4.640 -0.001 0.000 0.227 106 D C -1.210 175.177 176.300 0.146 0.000 1.347 106 D CA -0.327 53.727 54.000 0.090 0.000 0.953 106 D CB 0.957 41.762 40.800 0.007 0.000 1.476 106 D HN 0.757 nan 8.370 nan 0.000 0.585 107 K N 2.102 122.627 120.400 0.208 0.000 3.077 107 K HA -0.245 4.075 4.320 -0.001 0.000 0.264 107 K C -0.003 176.832 176.600 0.393 0.000 1.008 107 K CA 0.688 57.129 56.287 0.256 0.000 0.740 107 K CB -1.245 31.376 32.500 0.202 0.000 1.273 107 K HN 0.420 nan 8.250 nan 0.000 0.477 108 F N 0.105 120.147 119.950 0.155 0.000 2.485 108 F HA 0.302 4.829 4.527 -0.001 0.000 0.274 108 F C 0.552 176.323 175.800 -0.049 0.000 0.963 108 F CA -0.121 57.918 58.000 0.066 0.000 1.169 108 F CB 0.299 39.212 39.000 -0.145 0.000 1.145 108 F HN -0.076 nan 8.300 nan 0.000 0.682 109 F N 2.297 122.252 119.950 0.009 0.000 2.506 109 F HA 0.237 4.764 4.527 -0.001 0.000 0.351 109 F C 0.267 175.935 175.800 -0.219 0.000 1.136 109 F CA -0.220 57.564 58.000 -0.359 0.000 1.298 109 F CB -0.106 38.680 39.000 -0.355 0.000 1.145 109 F HN -0.191 nan 8.300 nan 0.000 0.593 110 I N 2.560 122.993 120.570 -0.229 0.000 2.359 110 I HA 0.152 4.322 4.170 -0.001 0.000 0.294 110 I C 0.035 176.008 176.117 -0.241 0.000 0.987 110 I CA -0.921 60.289 61.300 -0.151 0.000 1.225 110 I CB 1.160 39.081 38.000 -0.131 0.000 1.366 110 I HN 0.443 nan 8.210 nan 0.000 0.466 111 N N 4.432 122.896 118.700 -0.393 0.000 2.438 111 N HA 0.199 4.938 4.740 -0.001 0.000 0.267 111 N C 0.709 175.960 175.510 -0.432 0.000 1.222 111 N CA 1.272 53.822 53.050 -0.833 0.000 0.930 111 N CB 0.672 38.401 38.487 -1.264 0.000 1.083 111 N HN 0.872 nan 8.380 nan 0.000 0.476 112 G N 1.550 110.158 108.800 -0.321 0.000 2.179 112 G HA2 -0.248 3.712 3.960 -0.001 0.000 0.220 112 G HA3 -0.248 3.712 3.960 -0.001 0.000 0.220 112 G C 0.206 175.055 174.900 -0.086 0.000 0.990 112 G CA 0.315 45.318 45.100 -0.162 0.000 0.646 112 G HN 0.941 nan 8.290 nan 0.000 0.517 113 S N -0.721 114.881 115.700 -0.163 0.000 2.624 113 S HA 0.519 4.989 4.470 -0.001 0.000 0.263 113 S C 0.671 175.182 174.600 -0.148 0.000 1.287 113 S CA 0.313 58.395 58.200 -0.198 0.000 0.990 113 S CB 1.621 64.504 63.200 -0.528 0.000 0.950 113 S HN 0.430 nan 8.310 nan 0.000 0.561 114 N N 0.527 119.089 118.700 -0.229 0.000 2.291 114 N HA 0.155 4.895 4.740 -0.001 0.000 0.244 114 N C -0.732 174.441 175.510 -0.562 0.000 1.216 114 N CA -0.541 52.248 53.050 -0.436 0.000 0.879 114 N CB 0.369 38.630 38.487 -0.377 0.000 1.167 114 N HN 0.829 nan 8.380 nan 0.000 0.515 115 W N 0.225 121.277 121.300 -0.413 0.000 2.706 115 W HA 0.522 5.182 4.660 -0.001 0.000 0.346 115 W C -0.750 175.701 176.519 -0.113 0.000 1.071 115 W CA -0.647 56.475 57.345 -0.372 0.000 1.206 115 W CB 0.652 29.929 29.460 -0.305 0.000 1.413 115 W HN -0.102 nan 8.180 nan 0.000 0.542 116 E N 1.310 121.660 120.200 0.249 0.000 2.714 116 E HA 0.375 4.725 4.350 -0.001 0.000 0.219 116 E C 0.408 177.281 176.600 0.454 0.000 0.979 116 E CA -0.071 56.435 56.400 0.177 0.000 1.092 116 E CB 1.427 31.143 29.700 0.027 0.000 1.049 116 E HN 0.653 nan 8.360 nan 0.000 0.487 117 G N 0.224 109.371 108.800 0.579 0.000 2.550 117 G HA2 0.602 4.561 3.960 -0.001 0.000 0.293 117 G HA3 0.602 4.561 3.960 -0.001 0.000 0.293 117 G C -1.831 173.183 174.900 0.190 0.000 1.402 117 G CA -0.699 44.617 45.100 0.360 0.000 0.784 117 G HN 0.065 nan 8.290 nan 0.000 0.482 118 I N -0.082 120.530 120.570 0.070 0.000 2.533 118 I HA 0.616 4.786 4.170 -0.001 0.000 0.290 118 I C -1.574 174.575 176.117 0.053 0.000 1.056 118 I CA -1.176 60.092 61.300 -0.054 0.000 1.057 118 I CB 2.014 39.984 38.000 -0.051 0.000 1.240 118 I HN 0.444 nan 8.210 nan 0.000 0.423 119 L N 8.075 129.274 121.223 -0.040 0.000 2.301 119 L HA 0.618 4.958 4.340 -0.001 0.000 0.278 119 L C 0.075 176.884 176.870 -0.102 0.000 1.022 119 L CA -0.104 54.684 54.840 -0.087 0.000 0.854 119 L CB 0.919 42.800 42.059 -0.298 0.000 1.226 119 L HN 0.624 nan 8.230 nan 0.000 0.429 120 G N 5.134 113.925 108.800 -0.014 0.000 2.360 120 G HA2 0.367 4.326 3.960 -0.001 0.000 0.279 120 G HA3 0.367 4.326 3.960 -0.001 0.000 0.279 120 G C 0.478 175.350 174.900 -0.046 0.000 1.189 120 G CA -0.347 44.742 45.100 -0.017 0.000 0.941 120 G HN 0.748 nan 8.290 nan 0.000 0.445 121 L N 2.063 123.221 121.223 -0.108 0.000 2.616 121 L HA 0.250 4.589 4.340 -0.001 0.000 0.229 121 L C 2.043 178.889 176.870 -0.041 0.000 1.110 121 L CA -0.052 54.686 54.840 -0.170 0.000 0.884 121 L CB -0.066 41.675 42.059 -0.529 0.000 1.115 121 L HN 0.589 nan 8.230 nan 0.000 0.481 122 A N -0.595 122.196 122.820 -0.048 0.000 2.261 122 A HA 0.261 4.581 4.320 -0.001 0.000 0.275 122 A C -0.529 176.840 177.584 -0.359 0.000 1.246 122 A CA 0.111 51.949 52.037 -0.332 0.000 0.810 122 A CB -0.040 18.823 19.000 -0.227 0.000 1.168 122 A HN 0.101 nan 8.150 nan 0.000 0.506 123 Y N -2.160 118.023 120.300 -0.196 0.000 2.458 123 Y HA 0.458 5.007 4.550 -0.001 0.000 0.322 123 Y C 1.660 177.548 175.900 -0.020 0.000 1.259 123 Y CA 0.141 58.198 58.100 -0.072 0.000 1.302 123 Y CB 0.901 39.325 38.460 -0.060 0.000 1.314 123 Y HN 0.660 nan 8.280 nan 0.000 0.509 124 A N 0.388 123.337 122.820 0.216 0.000 1.908 124 A HA -0.249 4.070 4.320 -0.001 0.000 0.218 124 A C 1.959 179.611 177.584 0.114 0.000 1.181 124 A CA 2.003 54.121 52.037 0.136 0.000 0.627 124 A CB -0.837 18.237 19.000 0.123 0.000 0.818 124 A HN 0.927 nan 8.150 nan 0.000 0.445 125 E N 0.348 120.628 120.200 0.133 0.000 2.236 125 E HA -0.229 4.120 4.350 -0.001 0.000 0.205 125 E C 1.429 178.102 176.600 0.122 0.000 1.028 125 E CA 1.953 58.429 56.400 0.127 0.000 0.827 125 E CB -0.410 29.396 29.700 0.176 0.000 0.735 125 E HN 0.832 nan 8.360 nan 0.000 0.470 126 I N -3.342 117.272 120.570 0.073 0.000 3.974 126 I HA 0.484 4.654 4.170 -0.001 0.000 0.334 126 I C 0.570 176.692 176.117 0.009 0.000 1.437 126 I CA -0.415 60.886 61.300 0.002 0.000 1.113 126 I CB 0.217 38.078 38.000 -0.231 0.000 1.063 126 I HN 0.015 nan 8.210 nan 0.000 0.400 127 A N 1.815 124.664 122.820 0.049 0.000 2.507 127 A HA 0.465 4.784 4.320 -0.001 0.000 0.235 127 A C 0.121 177.752 177.584 0.078 0.000 1.070 127 A CA 0.201 52.283 52.037 0.076 0.000 0.768 127 A CB 0.229 19.284 19.000 0.092 0.000 1.011 127 A HN 0.609 nan 8.150 nan 0.000 0.502 128 R N 1.197 121.756 120.500 0.098 0.000 2.740 128 R HA 0.439 4.779 4.340 -0.001 0.000 0.282 128 R C -1.971 174.382 176.300 0.088 0.000 0.969 128 R CA -1.637 54.507 56.100 0.073 0.000 0.918 128 R CB 1.872 32.193 30.300 0.034 0.000 1.175 128 R HN 0.552 nan 8.270 nan 0.000 0.464 129 P HA -0.049 nan 4.420 nan 0.000 0.236 129 P C -0.892 176.435 177.300 0.044 0.000 1.177 129 P CA 1.017 64.141 63.100 0.039 0.000 0.773 129 P CB 0.230 31.951 31.700 0.035 0.000 0.878 130 D N -1.994 118.438 120.400 0.054 0.000 2.692 130 D HA 0.058 4.697 4.640 -0.001 0.000 0.290 130 D C -0.342 175.993 176.300 0.059 0.000 1.281 130 D CA -0.675 53.356 54.000 0.051 0.000 0.804 130 D CB -0.301 40.524 40.800 0.042 0.000 1.331 130 D HN -0.301 nan 8.370 nan 0.000 0.432 131 D N -0.991 119.443 120.400 0.057 0.000 2.371 131 D HA -0.044 4.596 4.640 -0.001 0.000 0.234 131 D C 1.057 177.393 176.300 0.061 0.000 1.049 131 D CA 0.722 54.760 54.000 0.063 0.000 0.907 131 D CB -0.176 40.660 40.800 0.060 0.000 0.891 131 D HN 0.285 nan 8.370 nan 0.000 0.531 132 S N -0.783 114.950 115.700 0.055 0.000 2.524 132 S HA 0.049 4.519 4.470 -0.001 0.000 0.216 132 S C 0.741 175.378 174.600 0.060 0.000 0.987 132 S CA -0.665 57.566 58.200 0.052 0.000 0.909 132 S CB -0.382 62.843 63.200 0.042 0.000 0.781 132 S HN 0.242 nan 8.310 nan 0.000 0.521 133 L N 3.274 124.540 121.223 0.072 0.000 2.433 133 L HA 0.321 4.660 4.340 -0.001 0.000 0.284 133 L C 0.239 177.166 176.870 0.095 0.000 1.120 133 L CA 0.012 54.904 54.840 0.086 0.000 0.879 133 L CB 0.304 42.423 42.059 0.101 0.000 1.232 133 L HN 0.260 nan 8.230 nan 0.000 0.454 134 E N 6.930 127.182 120.200 0.087 0.000 2.328 134 E HA 0.149 4.498 4.350 -0.001 0.000 0.265 134 E C -2.163 174.501 176.600 0.107 0.000 1.057 134 E CA -1.708 54.742 56.400 0.084 0.000 0.916 134 E CB 0.622 30.357 29.700 0.058 0.000 0.993 134 E HN 0.418 nan 8.360 nan 0.000 0.446 135 P HA -0.079 nan 4.420 nan 0.000 0.268 135 P C 0.086 177.475 177.300 0.149 0.000 1.208 135 P CA -0.074 63.113 63.100 0.145 0.000 0.777 135 P CB 0.370 32.144 31.700 0.124 0.000 0.875 136 F N 2.474 122.440 119.950 0.026 0.000 2.063 136 F HA -0.270 4.257 4.527 -0.001 0.000 0.298 136 F C 1.986 177.749 175.800 -0.062 0.000 1.109 136 F CA 1.637 59.604 58.000 -0.055 0.000 1.212 136 F CB -0.928 37.948 39.000 -0.206 0.000 0.973 136 F HN 0.230 nan 8.300 nan 0.000 0.480 137 F N 1.408 121.281 119.950 -0.129 0.000 2.171 137 F HA -0.201 4.325 4.527 -0.001 0.000 0.300 137 F C 2.081 177.754 175.800 -0.211 0.000 1.090 137 F CA 2.114 59.965 58.000 -0.250 0.000 1.293 137 F CB -0.638 38.312 39.000 -0.084 0.000 1.013 137 F HN 0.027 nan 8.300 nan 0.000 0.486 138 D N -0.697 119.724 120.400 0.035 0.000 2.117 138 D HA -0.167 4.473 4.640 -0.001 0.000 0.197 138 D C 2.420 178.642 176.300 -0.130 0.000 0.987 138 D CA 1.677 55.682 54.000 0.009 0.000 0.829 138 D CB -0.577 40.269 40.800 0.077 0.000 0.961 138 D HN 0.181 nan 8.370 nan 0.000 0.460 139 S N 0.278 115.862 115.700 -0.194 0.000 2.368 139 S HA -0.107 4.362 4.470 -0.001 0.000 0.224 139 S C 1.801 176.181 174.600 -0.367 0.000 1.029 139 S CA 0.324 58.388 58.200 -0.227 0.000 0.988 139 S CB -0.331 62.765 63.200 -0.174 0.000 0.838 139 S HN 0.169 nan 8.310 nan 0.000 0.462 140 L N 1.996 122.827 121.223 -0.653 0.000 1.989 140 L HA -0.064 4.275 4.340 -0.001 0.000 0.211 140 L C 2.234 178.808 176.870 -0.493 0.000 1.071 140 L CA 1.751 56.155 54.840 -0.727 0.000 0.749 140 L CB -0.792 40.568 42.059 -1.165 0.000 0.890 140 L HN 0.145 nan 8.230 nan 0.000 0.431 141 V N -0.472 119.160 119.914 -0.470 0.000 2.453 141 V HA -0.249 3.871 4.120 -0.001 0.000 0.247 141 V C 2.617 178.613 176.094 -0.163 0.000 1.048 141 V CA 1.913 64.053 62.300 -0.267 0.000 1.049 141 V CB -0.545 31.193 31.823 -0.141 0.000 0.672 141 V HN 0.510 nan 8.190 nan 0.000 0.457 142 K N -0.367 119.944 120.400 -0.150 0.000 2.211 142 K HA -0.153 4.166 4.320 -0.001 0.000 0.203 142 K C 1.934 178.457 176.600 -0.130 0.000 1.050 142 K CA 1.340 57.566 56.287 -0.102 0.000 0.945 142 K CB 0.042 32.497 32.500 -0.075 0.000 0.732 142 K HN 0.500 nan 8.250 nan 0.000 0.451 143 Q N -0.286 119.410 119.800 -0.174 0.000 2.247 143 Q HA 0.056 4.395 4.340 -0.001 0.000 0.211 143 Q C -0.262 175.604 176.000 -0.224 0.000 0.861 143 Q CA 0.202 55.901 55.803 -0.174 0.000 0.949 143 Q CB 1.489 30.135 28.738 -0.153 0.000 1.115 143 Q HN 0.307 nan 8.270 nan 0.000 0.507 144 T N -3.832 110.567 114.554 -0.258 0.000 2.804 144 T HA 0.282 4.631 4.350 -0.001 0.000 0.290 144 T C 0.034 174.533 174.700 -0.335 0.000 1.099 144 T CA -0.826 61.095 62.100 -0.297 0.000 1.011 144 T CB 1.010 69.764 68.868 -0.189 0.000 1.291 144 T HN 0.013 nan 8.240 nan 0.000 0.523 145 H N -0.200 118.849 119.070 -0.035 0.000 2.568 145 H HA 0.395 4.950 4.556 -0.001 0.000 0.302 145 H C 0.006 175.334 175.328 -0.001 0.000 1.065 145 H CA -0.171 55.869 56.048 -0.014 0.000 1.140 145 H CB -0.361 29.398 29.762 -0.004 0.000 1.474 145 H HN 0.260 nan 8.280 nan 0.000 0.545 146 V N 4.202 124.137 119.914 0.035 0.000 2.439 146 V HA 0.077 4.197 4.120 -0.001 0.000 0.271 146 V C -1.761 174.373 176.094 0.067 0.000 1.040 146 V CA -1.344 60.981 62.300 0.041 0.000 1.002 146 V CB 0.930 32.722 31.823 -0.052 0.000 1.000 146 V HN 0.177 nan 8.190 nan 0.000 0.477 147 P HA 0.024 nan 4.420 nan 0.000 0.267 147 P C -0.068 177.345 177.300 0.189 0.000 1.200 147 P CA -0.174 63.012 63.100 0.143 0.000 0.772 147 P CB 0.334 32.127 31.700 0.155 0.000 0.855 148 N N 2.773 121.588 118.700 0.192 0.000 3.103 148 N HA 0.172 4.911 4.740 -0.001 0.000 0.305 148 N C -0.711 174.969 175.510 0.284 0.000 1.232 148 N CA 0.005 53.233 53.050 0.297 0.000 1.190 148 N CB -1.245 37.380 38.487 0.230 0.000 1.461 148 N HN 0.359 nan 8.380 nan 0.000 0.538 149 L N -1.047 120.367 121.223 0.318 0.000 2.612 149 L HA 0.705 5.045 4.340 -0.001 0.000 0.256 149 L C -1.557 175.425 176.870 0.187 0.000 0.949 149 L CA -1.166 53.752 54.840 0.131 0.000 0.867 149 L CB 1.210 43.278 42.059 0.016 0.000 1.417 149 L HN -0.002 nan 8.230 nan 0.000 0.414 150 F N 0.497 120.382 119.950 -0.107 0.000 2.620 150 F HA 0.975 5.501 4.527 -0.000 0.000 0.320 150 F C -0.647 175.070 175.800 -0.138 0.000 1.069 150 F CA -0.395 57.526 58.000 -0.131 0.000 0.953 150 F CB 1.740 40.596 39.000 -0.240 0.000 1.322 150 F HN 0.731 nan 8.300 nan 0.000 0.479 151 S N 1.319 116.998 115.700 -0.034 0.000 2.564 151 S HA 0.829 5.299 4.470 -0.001 0.000 0.274 151 S C -1.655 172.929 174.600 -0.027 0.000 1.124 151 S CA -0.865 57.205 58.200 -0.217 0.000 0.869 151 S CB 1.856 64.757 63.200 -0.498 0.000 1.105 151 S HN 0.880 nan 8.310 nan 0.000 0.472 152 L N 1.676 122.847 121.223 -0.087 0.000 2.404 152 L HA 0.526 4.866 4.340 -0.001 0.000 0.272 152 L C -0.559 176.361 176.870 0.083 0.000 0.980 152 L CA -0.311 54.547 54.840 0.029 0.000 0.836 152 L CB 2.042 44.134 42.059 0.055 0.000 1.238 152 L HN 0.794 nan 8.230 nan 0.000 0.408 153 Q N 5.016 124.911 119.800 0.158 0.000 2.431 153 Q HA 0.443 4.783 4.340 -0.001 0.000 0.249 153 Q C -1.387 174.593 176.000 -0.033 0.000 1.025 153 Q CA -0.556 55.336 55.803 0.149 0.000 0.835 153 Q CB 1.038 29.882 28.738 0.175 0.000 1.207 153 Q HN 0.612 nan 8.270 nan 0.000 0.490 154 L N 4.159 125.305 121.223 -0.128 0.000 2.268 154 L HA 0.264 4.603 4.340 -0.001 0.000 0.289 154 L C 0.457 177.296 176.870 -0.052 0.000 1.064 154 L CA -0.631 54.010 54.840 -0.333 0.000 0.824 154 L CB 0.556 42.276 42.059 -0.566 0.000 1.202 154 L HN 0.807 nan 8.230 nan 0.000 0.433 155 c N 1.393 120.035 118.600 0.070 0.000 4.365 155 c HA 0.421 4.991 4.570 -0.001 0.000 0.279 155 c C 1.284 175.472 174.090 0.164 0.000 1.476 155 c CA 0.559 56.952 56.329 0.106 0.000 1.665 155 c CB -0.467 42.090 42.510 0.078 0.000 2.046 155 c HN 1.060 nan 8.230 nan 0.000 0.607 156 G N 0.683 109.591 108.800 0.181 0.000 2.884 156 G HA2 0.443 4.403 3.960 -0.001 0.000 0.261 156 G HA3 0.443 4.403 3.960 -0.001 0.000 0.261 156 G C 0.008 174.939 174.900 0.051 0.000 1.025 156 G CA 0.084 45.256 45.100 0.119 0.000 1.228 156 G HN 2.292 nan 8.290 nan 0.000 0.558 169 S N -0.710 114.976 115.700 -0.024 0.000 2.572 169 S HA 0.512 4.981 4.470 -0.001 0.000 0.279 169 S C 0.205 174.770 174.600 -0.059 0.000 1.341 169 S CA 0.297 58.474 58.200 -0.039 0.000 1.043 169 S CB -0.017 63.167 63.200 -0.026 0.000 0.887 169 S HN 2.012 nan 8.310 nan 0.000 0.516 170 V N 1.869 121.716 119.914 -0.112 0.000 3.103 170 V HA 1.079 5.199 4.120 -0.001 0.000 0.318 170 V C 0.392 176.432 176.094 -0.090 0.000 1.114 170 V CA -0.286 61.943 62.300 -0.120 0.000 1.020 170 V CB 1.345 32.996 31.823 -0.288 0.000 1.085 170 V HN 1.012 nan 8.190 nan 0.000 0.446 171 G N -1.155 107.672 108.800 0.045 0.000 2.708 171 G HA2 0.928 4.887 3.960 -0.001 0.000 0.289 171 G HA3 0.928 4.887 3.960 -0.001 0.000 0.289 171 G C -0.503 174.521 174.900 0.206 0.000 1.416 171 G CA -0.202 44.946 45.100 0.081 0.000 0.829 171 G HN 1.723 nan 8.290 nan 0.000 0.480 172 G N -1.325 107.539 108.800 0.107 0.000 2.341 172 G HA2 0.602 4.562 3.960 -0.001 0.000 0.299 172 G HA3 0.602 4.562 3.960 -0.001 0.000 0.299 172 G C -1.375 173.534 174.900 0.015 0.000 1.274 172 G CA 0.064 45.190 45.100 0.045 0.000 0.853 172 G HN 1.260 nan 8.290 nan 0.000 0.493 173 S N -0.322 115.383 115.700 0.008 0.000 2.547 173 S HA 0.655 5.124 4.470 -0.001 0.000 0.281 173 S C -0.599 174.023 174.600 0.037 0.000 1.118 173 S CA -0.486 57.731 58.200 0.030 0.000 0.947 173 S CB 1.691 64.918 63.200 0.046 0.000 1.053 173 S HN 0.815 nan 8.310 nan 0.000 0.482 174 M N 4.580 124.202 119.600 0.037 0.000 2.078 174 M HA 0.498 4.977 4.480 -0.001 0.000 0.320 174 M C -1.768 174.572 176.300 0.067 0.000 0.969 174 M CA -0.697 54.629 55.300 0.044 0.000 0.929 174 M CB 0.252 32.848 32.600 -0.006 0.000 1.504 174 M HN 0.436 nan 8.290 nan 0.000 0.419 175 I N 6.795 127.406 120.570 0.068 0.000 2.291 175 I HA 0.288 4.458 4.170 -0.001 0.000 0.290 175 I C -0.034 176.095 176.117 0.019 0.000 1.050 175 I CA -0.499 60.794 61.300 -0.010 0.000 1.245 175 I CB 0.187 38.102 38.000 -0.141 0.000 1.405 175 I HN 0.661 nan 8.210 nan 0.000 0.478 176 I N 5.313 125.939 120.570 0.094 0.000 2.371 176 I HA 0.297 4.466 4.170 -0.001 0.000 0.290 176 I C 1.299 177.522 176.117 0.177 0.000 1.028 176 I CA 0.171 61.602 61.300 0.218 0.000 1.345 176 I CB 0.893 39.026 38.000 0.223 0.000 1.407 176 I HN 0.882 nan 8.210 nan 0.000 0.501 177 G N 4.467 113.402 108.800 0.225 0.000 2.176 177 G HA2 -0.139 3.821 3.960 -0.001 0.000 0.253 177 G HA3 -0.139 3.821 3.960 -0.001 0.000 0.253 177 G C 0.356 175.317 174.900 0.101 0.000 0.979 177 G CA -0.028 45.199 45.100 0.211 0.000 0.641 177 G HN 1.182 nan 8.290 nan 0.000 0.530 178 G N -1.300 107.350 108.800 -0.250 0.000 2.554 178 G HA2 0.622 4.581 3.960 -0.001 0.000 0.306 178 G HA3 0.622 4.581 3.960 -0.001 0.000 0.306 178 G C -1.381 173.239 174.900 -0.467 0.000 1.320 178 G CA -0.448 44.401 45.100 -0.418 0.000 0.800 178 G HN 0.721 nan 8.290 nan 0.000 0.481 179 I N 0.772 121.152 120.570 -0.317 0.000 2.474 179 I HA 0.370 4.540 4.170 -0.001 0.000 0.294 179 I C -1.332 174.656 176.117 -0.216 0.000 1.005 179 I CA -0.690 60.535 61.300 -0.124 0.000 1.113 179 I CB 2.246 40.258 38.000 0.019 0.000 1.289 179 I HN 0.322 nan 8.210 nan 0.000 0.436 180 D N 4.828 125.173 120.400 -0.092 0.000 2.440 180 D HA 0.227 4.866 4.640 -0.001 0.000 0.239 180 D C 0.685 176.858 176.300 -0.212 0.000 1.084 180 D CA -0.306 53.606 54.000 -0.147 0.000 0.843 180 D CB 0.903 41.674 40.800 -0.048 0.000 1.097 180 D HN 0.462 nan 8.370 nan 0.000 0.531 181 H N 1.607 120.696 119.070 0.033 0.000 2.547 181 H HA -0.034 4.522 4.556 -0.001 0.000 0.272 181 H C 1.719 176.828 175.328 -0.365 0.000 0.989 181 H CA 0.675 56.588 56.048 -0.225 0.000 1.214 181 H CB 0.169 29.808 29.762 -0.205 0.000 1.389 181 H HN 0.366 nan 8.280 nan 0.000 0.577 182 S N 0.540 116.164 115.700 -0.128 0.000 2.515 182 S HA -0.012 4.457 4.470 -0.001 0.000 0.231 182 S C 1.865 176.361 174.600 -0.174 0.000 0.987 182 S CA 0.361 58.484 58.200 -0.129 0.000 0.936 182 S CB -0.387 62.773 63.200 -0.068 0.000 0.766 182 S HN 0.295 nan 8.310 nan 0.000 0.528 183 L N -0.014 121.041 121.223 -0.281 0.000 2.585 183 L HA 0.350 4.690 4.340 -0.001 0.000 0.226 183 L C 0.474 177.199 176.870 -0.243 0.000 1.113 183 L CA -0.253 54.377 54.840 -0.350 0.000 0.876 183 L CB -0.173 41.484 42.059 -0.669 0.000 1.072 183 L HN 0.548 nan 8.230 nan 0.000 0.468 184 Y N -1.973 118.151 120.300 -0.293 0.000 2.634 184 Y HA 0.728 5.277 4.550 -0.001 0.000 0.340 184 Y C -0.190 175.710 175.900 -0.001 0.000 1.058 184 Y CA -1.226 56.830 58.100 -0.073 0.000 1.081 184 Y CB 1.183 39.676 38.460 0.055 0.000 1.295 184 Y HN -0.117 nan 8.280 nan 0.000 0.487 185 T N -1.069 113.564 114.554 0.131 0.000 2.924 185 T HA 0.737 5.086 4.350 -0.001 0.000 0.291 185 T C 0.472 175.278 174.700 0.177 0.000 1.045 185 T CA -0.185 61.940 62.100 0.042 0.000 1.015 185 T CB 1.072 69.965 68.868 0.042 0.000 1.103 185 T HN 2.091 nan 8.240 nan 0.000 0.496 186 G N 1.370 110.232 108.800 0.104 0.000 2.550 186 G HA2 -0.089 3.871 3.960 -0.001 0.000 0.277 186 G HA3 -0.089 3.871 3.960 -0.001 0.000 0.277 186 G C 0.026 175.075 174.900 0.248 0.000 1.190 186 G CA 0.109 45.299 45.100 0.150 0.000 0.971 186 G HN 1.604 nan 8.290 nan 0.000 0.559 187 S N -1.079 114.771 115.700 0.250 0.000 2.526 187 S HA 0.689 5.159 4.470 -0.001 0.000 0.293 187 S C 0.037 174.676 174.600 0.066 0.000 1.092 187 S CA -0.589 57.709 58.200 0.163 0.000 0.980 187 S CB 1.090 64.321 63.200 0.051 0.000 1.048 187 S HN 0.780 nan 8.310 nan 0.000 0.483 188 L N 3.657 124.778 121.223 -0.169 0.000 2.416 188 L HA 0.337 4.677 4.340 -0.001 0.000 0.272 188 L C -0.869 175.623 176.870 -0.630 0.000 1.161 188 L CA -0.096 54.469 54.840 -0.458 0.000 0.845 188 L CB 0.471 42.111 42.059 -0.698 0.000 1.119 188 L HN 0.668 nan 8.230 nan 0.000 0.464 189 W N 2.397 123.264 121.300 -0.721 0.000 2.689 189 W HA 0.493 5.152 4.660 -0.001 0.000 0.340 189 W C -0.757 175.113 176.519 -1.081 0.000 1.060 189 W CA -0.232 56.539 57.345 -0.955 0.000 1.218 189 W CB 1.157 29.766 29.460 -1.418 0.000 1.410 189 W HN 0.158 nan 8.180 nan 0.000 0.528 190 Y N 0.935 120.973 120.300 -0.437 0.000 2.446 190 Y HA 0.574 5.124 4.550 -0.001 0.000 0.345 190 Y C 0.336 176.359 175.900 0.204 0.000 0.984 190 Y CA -0.992 57.034 58.100 -0.122 0.000 1.058 190 Y CB 2.416 40.807 38.460 -0.114 0.000 1.220 190 Y HN 0.137 nan 8.280 nan 0.000 0.455 191 T N 4.489 119.360 114.554 0.528 0.000 2.841 191 T HA 0.510 4.860 4.350 -0.001 0.000 0.283 191 T C -2.897 171.983 174.700 0.300 0.000 1.000 191 T CA -2.515 59.886 62.100 0.502 0.000 0.977 191 T CB 1.121 70.285 68.868 0.494 0.000 0.979 191 T HN 0.220 nan 8.240 nan 0.000 0.446 192 P HA 0.292 nan 4.420 nan 0.000 0.271 192 P C -0.558 176.847 177.300 0.176 0.000 1.218 192 P CA -0.208 62.992 63.100 0.167 0.000 0.780 192 P CB 0.316 32.098 31.700 0.137 0.000 0.901 193 I N 3.256 123.928 120.570 0.171 0.000 2.363 193 I HA 0.169 4.339 4.170 -0.001 0.000 0.292 193 I C 1.994 178.211 176.117 0.168 0.000 1.075 193 I CA -0.038 61.388 61.300 0.210 0.000 1.333 193 I CB 0.530 38.684 38.000 0.257 0.000 1.415 193 I HN 0.420 nan 8.210 nan 0.000 0.502 194 R N 5.860 126.472 120.500 0.188 0.000 2.081 194 R HA 0.015 4.355 4.340 -0.001 0.000 0.235 194 R C 0.767 177.144 176.300 0.128 0.000 1.131 194 R CA 1.255 57.449 56.100 0.156 0.000 0.960 194 R CB 0.292 30.703 30.300 0.184 0.000 0.856 194 R HN 0.606 nan 8.270 nan 0.000 0.436 195 R N -0.236 120.382 120.500 0.197 0.000 2.668 195 R HA 0.137 4.477 4.340 -0.001 0.000 0.272 195 R C -1.537 174.882 176.300 0.198 0.000 1.019 195 R CA -0.523 55.646 56.100 0.115 0.000 0.894 195 R CB 1.764 32.040 30.300 -0.039 0.000 1.228 195 R HN 0.084 nan 8.270 nan 0.000 0.460 196 E N 4.552 124.690 120.200 -0.104 0.000 1.964 196 E HA 0.092 4.441 4.350 -0.001 0.000 0.264 196 E C -0.273 176.226 176.600 -0.168 0.000 1.120 196 E CA -0.110 55.924 56.400 -0.611 0.000 1.061 196 E CB 0.298 29.300 29.700 -1.164 0.000 1.190 196 E HN 0.486 nan 8.360 nan 0.000 0.459 197 W N 1.407 122.657 121.300 -0.083 0.000 4.559 197 W HA 0.181 4.841 4.660 -0.001 0.000 0.172 197 W C -0.219 176.291 176.519 -0.015 0.000 3.305 197 W CA -0.208 57.138 57.345 0.002 0.000 1.529 197 W CB -0.571 28.892 29.460 0.005 0.000 1.951 197 W HN 0.022 nan 8.180 nan 0.000 0.514 198 Y N 0.730 120.694 120.300 -0.560 0.000 2.240 198 Y HA 0.237 4.786 4.550 -0.001 0.000 0.341 198 Y C -0.092 175.706 175.900 -0.171 0.000 1.326 198 Y CA -0.171 57.678 58.100 -0.419 0.000 1.569 198 Y CB -0.075 38.020 38.460 -0.608 0.000 1.426 198 Y HN -0.183 nan 8.280 nan 0.000 0.587 199 Y N 0.952 121.424 120.300 0.286 0.000 2.636 199 Y HA 0.126 4.675 4.550 -0.001 0.000 0.341 199 Y C 0.372 176.411 175.900 0.232 0.000 1.169 199 Y CA -0.433 57.857 58.100 0.315 0.000 1.498 199 Y CB -0.382 38.287 38.460 0.348 0.000 1.362 199 Y HN 0.399 nan 8.280 nan 0.000 0.494 200 E N 2.667 123.066 120.200 0.331 0.000 2.301 200 E HA 0.540 4.890 4.350 -0.001 0.000 0.275 200 E C -0.763 175.994 176.600 0.261 0.000 1.030 200 E CA -0.540 56.028 56.400 0.281 0.000 0.852 200 E CB 0.986 30.939 29.700 0.422 0.000 1.060 200 E HN 0.429 nan 8.360 nan 0.000 0.401 201 V N 1.149 121.185 119.914 0.203 0.000 3.165 201 V HA 0.623 4.743 4.120 -0.001 0.000 0.309 201 V C -0.821 175.354 176.094 0.134 0.000 1.267 201 V CA -0.980 61.424 62.300 0.173 0.000 1.067 201 V CB 1.674 33.597 31.823 0.167 0.000 1.082 201 V HN 0.609 nan 8.190 nan 0.000 0.451 202 I N 1.696 122.328 120.570 0.104 0.000 2.410 202 I HA 0.489 4.659 4.170 -0.001 0.000 0.286 202 I C -0.682 175.457 176.117 0.037 0.000 1.009 202 I CA -0.446 60.909 61.300 0.090 0.000 1.111 202 I CB 1.802 39.863 38.000 0.101 0.000 1.262 202 I HN 0.500 nan 8.210 nan 0.000 0.443 203 I N 6.565 127.159 120.570 0.039 0.000 2.416 203 I HA 0.081 4.250 4.170 -0.001 0.000 0.288 203 I C 1.214 177.375 176.117 0.073 0.000 1.051 203 I CA -0.147 61.142 61.300 -0.017 0.000 1.375 203 I CB 1.463 39.431 38.000 -0.053 0.000 1.407 203 I HN 0.530 nan 8.210 nan 0.000 0.516 204 V N 3.071 122.996 119.914 0.018 0.000 3.635 204 V HA 0.388 4.508 4.120 -0.001 0.000 0.266 204 V C 0.509 176.636 176.094 0.056 0.000 1.316 204 V CA 0.119 62.458 62.300 0.064 0.000 1.060 204 V CB 0.001 31.834 31.823 0.017 0.000 0.820 204 V HN 0.890 nan 8.190 nan 0.000 0.447 205 R N -0.489 119.973 120.500 -0.064 0.000 2.664 205 R HA 0.692 5.031 4.340 -0.001 0.000 0.266 205 R C -2.475 173.638 176.300 -0.311 0.000 1.046 205 R CA -0.332 55.661 56.100 -0.179 0.000 0.885 205 R CB 2.542 32.570 30.300 -0.453 0.000 1.254 205 R HN 0.038 nan 8.270 nan 0.000 0.465 206 V N 1.952 121.630 119.914 -0.393 0.000 2.760 206 V HA 0.507 4.627 4.120 -0.001 0.000 0.309 206 V C -1.009 174.987 176.094 -0.164 0.000 1.077 206 V CA -0.744 61.335 62.300 -0.368 0.000 0.910 206 V CB 2.074 33.469 31.823 -0.713 0.000 1.008 206 V HN 0.796 nan 8.190 nan 0.000 0.424 207 E N 3.307 123.457 120.200 -0.083 0.000 2.263 207 E HA 0.572 4.922 4.350 -0.001 0.000 0.268 207 E C -1.579 174.992 176.600 -0.047 0.000 0.884 207 E CA -0.626 55.751 56.400 -0.038 0.000 0.766 207 E CB 2.700 32.424 29.700 0.041 0.000 1.196 207 E HN 0.561 nan 8.360 nan 0.000 0.416 208 I N 3.157 123.703 120.570 -0.041 0.000 2.321 208 I HA 0.185 4.354 4.170 -0.001 0.000 0.291 208 I C 1.160 177.279 176.117 0.003 0.000 0.998 208 I CA 0.310 61.594 61.300 -0.026 0.000 1.227 208 I CB 0.589 38.566 38.000 -0.038 0.000 1.368 208 I HN 0.750 nan 8.210 nan 0.000 0.466 209 N N 3.953 122.669 118.700 0.028 0.000 2.927 209 N HA -0.264 4.476 4.740 -0.001 0.000 0.215 209 N C 1.095 176.623 175.510 0.029 0.000 0.868 209 N CA 1.068 54.143 53.050 0.042 0.000 1.075 209 N CB -0.480 38.032 38.487 0.041 0.000 0.989 209 N HN 1.022 nan 8.380 nan 0.000 0.609 210 G N -0.680 108.130 108.800 0.016 0.000 3.345 210 G HA2 -0.152 3.808 3.960 -0.001 0.000 0.199 210 G HA3 -0.152 3.808 3.960 -0.001 0.000 0.199 210 G C -0.411 174.491 174.900 0.003 0.000 1.057 210 G CA 0.087 45.197 45.100 0.016 0.000 0.865 210 G HN 0.349 nan 8.290 nan 0.000 0.449 211 Q N 1.703 121.501 119.800 -0.004 0.000 2.373 211 Q HA 0.477 4.817 4.340 -0.001 0.000 0.255 211 Q C -0.462 175.522 176.000 -0.027 0.000 0.980 211 Q CA 0.378 56.171 55.803 -0.016 0.000 0.882 211 Q CB 1.176 29.905 28.738 -0.015 0.000 1.249 211 Q HN 0.641 nan 8.270 nan 0.000 0.438 212 D N 0.821 121.198 120.400 -0.038 0.000 2.414 212 D HA 0.136 4.776 4.640 -0.001 0.000 0.241 212 D C 0.009 176.296 176.300 -0.020 0.000 1.008 212 D CA -0.605 53.368 54.000 -0.045 0.000 1.001 212 D CB 1.036 41.785 40.800 -0.084 0.000 1.277 212 D HN 0.260 nan 8.370 nan 0.000 0.538 213 L N -0.207 121.024 121.223 0.013 0.000 2.558 213 L HA 0.142 4.482 4.340 -0.001 0.000 0.225 213 L C 1.343 178.241 176.870 0.047 0.000 1.128 213 L CA 0.291 55.159 54.840 0.046 0.000 0.868 213 L CB -1.168 40.960 42.059 0.115 0.000 1.006 213 L HN 0.580 nan 8.230 nan 0.000 0.454 214 K N -0.739 119.684 120.400 0.038 0.000 3.048 214 K HA -0.232 4.087 4.320 -0.001 0.000 0.274 214 K C 0.183 176.774 176.600 -0.015 0.000 1.098 214 K CA 0.754 57.043 56.287 0.004 0.000 0.807 214 K CB -1.468 31.021 32.500 -0.018 0.000 1.217 214 K HN 0.356 nan 8.250 nan 0.000 0.477 215 M N 0.747 120.345 119.600 -0.003 0.000 2.274 215 M HA 0.073 4.553 4.480 -0.001 0.000 0.344 215 M C 0.489 176.627 176.300 -0.270 0.000 1.161 215 M CA -0.482 54.727 55.300 -0.152 0.000 1.126 215 M CB 0.601 33.058 32.600 -0.239 0.000 1.522 215 M HN -0.044 nan 8.290 nan 0.000 0.461 216 D N 1.869 122.121 120.400 -0.246 0.000 2.455 216 D HA -0.035 4.604 4.640 -0.001 0.000 0.265 216 D C 1.224 177.296 176.300 -0.380 0.000 1.284 216 D CA -0.213 53.651 54.000 -0.226 0.000 0.944 216 D CB 0.613 41.314 40.800 -0.164 0.000 1.121 216 D HN 0.760 nan 8.370 nan 0.000 0.525 217 c N 3.727 122.147 118.600 -0.299 0.000 2.398 217 c HA -0.179 4.390 4.570 -0.001 0.000 0.279 217 c C 2.339 176.280 174.090 -0.249 0.000 1.250 217 c CA 0.592 56.734 56.329 -0.311 0.000 1.786 217 c CB -0.890 41.660 42.510 0.066 0.000 2.018 217 c HN 0.723 nan 8.230 nan 0.000 0.494 218 K N 0.811 121.124 120.400 -0.144 0.000 2.173 218 K HA -0.184 4.136 4.320 -0.001 0.000 0.207 218 K C 2.242 178.822 176.600 -0.033 0.000 1.046 218 K CA 2.074 58.338 56.287 -0.039 0.000 0.929 218 K CB -0.116 32.364 32.500 -0.033 0.000 0.720 218 K HN 0.605 nan 8.250 nan 0.000 0.453 219 E N -0.285 119.806 120.200 -0.181 0.000 2.110 219 E HA -0.200 4.149 4.350 -0.001 0.000 0.193 219 E C 1.906 178.506 176.600 -0.000 0.000 0.988 219 E CA 1.352 57.681 56.400 -0.118 0.000 0.804 219 E CB -0.402 29.172 29.700 -0.210 0.000 0.745 219 E HN 0.574 nan 8.360 nan 0.000 0.458 220 Y N 0.950 121.282 120.300 0.054 0.000 2.384 220 Y HA -0.158 4.391 4.550 -0.001 0.000 0.289 220 Y C 0.985 176.915 175.900 0.051 0.000 1.152 220 Y CA 0.796 58.919 58.100 0.038 0.000 1.258 220 Y CB -0.226 38.239 38.460 0.008 0.000 0.979 220 Y HN 0.093 nan 8.280 nan 0.000 0.549 221 N N -1.468 117.355 118.700 0.206 0.000 2.401 221 N HA 0.021 4.761 4.740 -0.001 0.000 0.264 221 N C -1.052 174.561 175.510 0.171 0.000 1.238 221 N CA -0.284 52.867 53.050 0.168 0.000 0.889 221 N CB 0.212 38.805 38.487 0.177 0.000 1.196 221 N HN 0.091 nan 8.380 nan 0.000 0.511 222 Y N 2.789 123.075 120.300 -0.023 0.000 2.425 222 Y HA 0.115 4.665 4.550 -0.000 0.000 0.347 222 Y C 0.552 176.332 175.900 -0.199 0.000 0.976 222 Y CA -1.661 56.339 58.100 -0.166 0.000 1.190 222 Y CB 0.397 38.791 38.460 -0.111 0.000 1.136 222 Y HN 0.221 nan 8.280 nan 0.000 0.517 223 D N 3.745 123.806 120.400 -0.565 0.000 2.325 223 D HA 0.104 4.744 4.640 -0.001 0.000 0.225 223 D C -0.194 176.054 176.300 -0.087 0.000 1.096 223 D CA 0.097 53.770 54.000 -0.547 0.000 0.844 223 D CB 0.389 40.787 40.800 -0.669 0.000 0.925 223 D HN 0.401 nan 8.370 nan 0.000 0.513 224 K N -0.795 119.583 120.400 -0.036 0.000 2.578 224 K HA 0.391 4.711 4.320 -0.001 0.000 0.269 224 K C -1.817 174.785 176.600 0.004 0.000 0.941 224 K CA -0.519 55.783 56.287 0.025 0.000 0.847 224 K CB 2.129 34.573 32.500 -0.093 0.000 1.397 224 K HN -0.178 nan 8.250 nan 0.000 0.422 225 S N 2.522 118.245 115.700 0.039 0.000 2.594 225 S HA 0.635 5.105 4.470 -0.001 0.000 0.296 225 S C -1.023 173.586 174.600 0.015 0.000 1.124 225 S CA -0.793 57.418 58.200 0.019 0.000 1.011 225 S CB 0.717 63.950 63.200 0.055 0.000 1.016 225 S HN 0.518 nan 8.310 nan 0.000 0.485 226 I N -0.523 120.035 120.570 -0.021 0.000 2.934 226 I HA 0.821 4.991 4.170 -0.001 0.000 0.306 226 I C -1.234 174.940 176.117 0.096 0.000 1.110 226 I CA -1.281 60.035 61.300 0.027 0.000 1.019 226 I CB 1.877 39.817 38.000 -0.101 0.000 1.227 226 I HN 0.259 nan 8.210 nan 0.000 0.434 227 V N 2.459 122.490 119.914 0.196 0.000 2.370 227 V HA 0.464 4.584 4.120 -0.001 0.000 0.283 227 V C -1.027 175.215 176.094 0.247 0.000 1.023 227 V CA 0.073 62.508 62.300 0.223 0.000 0.857 227 V CB 0.971 32.939 31.823 0.242 0.000 0.985 227 V HN 0.815 nan 8.190 nan 0.000 0.443 228 D N 2.702 123.204 120.400 0.170 0.000 2.375 228 D HA 0.209 4.849 4.640 -0.001 0.000 0.241 228 D C 0.958 177.306 176.300 0.080 0.000 1.361 228 D CA 0.006 54.081 54.000 0.125 0.000 0.995 228 D CB 1.786 42.638 40.800 0.087 0.000 1.312 228 D HN 0.451 nan 8.370 nan 0.000 0.576 229 S N 1.373 117.103 115.700 0.049 0.000 2.547 229 S HA 0.018 4.487 4.470 -0.001 0.000 0.235 229 S C 1.825 176.432 174.600 0.011 0.000 0.980 229 S CA 0.681 58.889 58.200 0.014 0.000 0.941 229 S CB 0.072 63.239 63.200 -0.056 0.000 0.763 229 S HN 0.433 nan 8.310 nan 0.000 0.532 230 G N 0.459 109.256 108.800 -0.005 0.000 2.603 230 G HA2 0.193 4.153 3.960 -0.001 0.000 0.214 230 G HA3 0.193 4.153 3.960 -0.001 0.000 0.214 230 G C 0.418 175.309 174.900 -0.014 0.000 1.140 230 G CA 0.222 45.298 45.100 -0.039 0.000 0.800 230 G HN 0.501 nan 8.290 nan 0.000 0.533 231 T N 0.095 114.658 114.554 0.014 0.000 2.907 231 T HA 0.405 4.755 4.350 -0.001 0.000 0.284 231 T C 1.240 175.963 174.700 0.039 0.000 1.004 231 T CA -0.261 61.850 62.100 0.019 0.000 1.063 231 T CB 1.900 70.776 68.868 0.013 0.000 0.992 231 T HN -0.066 nan 8.240 nan 0.000 0.483 232 T N 2.370 116.946 114.554 0.037 0.000 2.937 232 T HA 0.081 4.431 4.350 -0.001 0.000 0.260 232 T C 0.819 175.544 174.700 0.042 0.000 1.051 232 T CA 0.753 62.884 62.100 0.051 0.000 1.141 232 T CB -0.056 68.839 68.868 0.045 0.000 0.879 232 T HN 0.465 nan 8.240 nan 0.000 0.459 233 N N 0.836 119.547 118.700 0.018 0.000 2.489 233 N HA 0.386 5.126 4.740 -0.001 0.000 0.284 233 N C -1.138 174.369 175.510 -0.005 0.000 1.158 233 N CA -0.618 52.429 53.050 -0.005 0.000 0.965 233 N CB 1.241 39.709 38.487 -0.031 0.000 1.195 233 N HN 0.110 nan 8.380 nan 0.000 0.506 234 L N 2.401 123.611 121.223 -0.022 0.000 2.325 234 L HA 0.247 4.587 4.340 -0.001 0.000 0.284 234 L C -0.481 176.365 176.870 -0.041 0.000 1.089 234 L CA 0.028 54.853 54.840 -0.025 0.000 0.836 234 L CB -0.153 41.885 42.059 -0.036 0.000 1.184 234 L HN 0.463 nan 8.230 nan 0.000 0.444 235 R N 6.028 126.508 120.500 -0.033 0.000 2.387 235 R HA 0.609 4.948 4.340 -0.001 0.000 0.314 235 R C -1.179 175.108 176.300 -0.022 0.000 0.958 235 R CA -0.699 55.371 56.100 -0.050 0.000 0.846 235 R CB 1.823 32.087 30.300 -0.060 0.000 1.147 235 R HN 0.577 nan 8.270 nan 0.000 0.447 236 L N 3.999 125.226 121.223 0.006 0.000 2.342 236 L HA 0.554 4.894 4.340 -0.001 0.000 0.271 236 L C -2.264 174.650 176.870 0.073 0.000 1.008 236 L CA -2.621 52.263 54.840 0.074 0.000 0.818 236 L CB 1.855 44.016 42.059 0.168 0.000 1.296 236 L HN 0.280 nan 8.230 nan 0.000 0.427 237 P HA 0.061 nan 4.420 nan 0.000 0.270 237 P C -0.182 177.213 177.300 0.157 0.000 1.227 237 P CA -0.192 62.961 63.100 0.088 0.000 0.788 237 P CB 0.603 32.371 31.700 0.113 0.000 0.926 238 K N 1.063 121.547 120.400 0.141 0.000 1.985 238 K HA -0.167 4.153 4.320 -0.001 0.000 0.210 238 K C 1.799 178.523 176.600 0.206 0.000 1.047 238 K CA 1.662 58.063 56.287 0.189 0.000 0.932 238 K CB -0.405 32.176 32.500 0.135 0.000 0.716 238 K HN 0.293 nan 8.250 nan 0.000 0.439 239 K N 0.955 121.441 120.400 0.144 0.000 2.044 239 K HA -0.161 4.159 4.320 -0.001 0.000 0.210 239 K C 2.146 178.807 176.600 0.101 0.000 1.049 239 K CA 1.734 58.079 56.287 0.097 0.000 0.927 239 K CB -0.386 32.150 32.500 0.060 0.000 0.713 239 K HN -0.050 nan 8.250 nan 0.000 0.443 240 V N 0.956 120.955 119.914 0.143 0.000 2.407 240 V HA -0.242 3.878 4.120 -0.001 0.000 0.248 240 V C 1.953 178.145 176.094 0.163 0.000 1.055 240 V CA 1.697 64.104 62.300 0.179 0.000 1.049 240 V CB -0.576 31.400 31.823 0.255 0.000 0.662 240 V HN 0.239 nan 8.190 nan 0.000 0.455 241 F N 1.403 121.388 119.950 0.058 0.000 2.075 241 F HA -0.153 4.373 4.527 -0.001 0.000 0.297 241 F C 2.347 178.166 175.800 0.032 0.000 1.113 241 F CA 2.079 60.108 58.000 0.048 0.000 1.218 241 F CB -0.491 38.543 39.000 0.057 0.000 0.984 241 F HN 0.195 nan 8.300 nan 0.000 0.472 242 E N 0.486 120.591 120.200 -0.159 0.000 2.021 242 E HA -0.286 4.063 4.350 -0.001 0.000 0.200 242 E C 2.396 178.849 176.600 -0.246 0.000 1.015 242 E CA 1.412 57.657 56.400 -0.258 0.000 0.824 242 E CB -0.732 28.935 29.700 -0.055 0.000 0.762 242 E HN 0.488 nan 8.360 nan 0.000 0.454 243 A N 1.511 124.263 122.820 -0.112 0.000 1.896 243 A HA -0.306 4.014 4.320 -0.001 0.000 0.220 243 A C 2.408 179.917 177.584 -0.124 0.000 1.206 243 A CA 2.536 54.523 52.037 -0.084 0.000 0.647 243 A CB -1.045 17.951 19.000 -0.007 0.000 0.828 243 A HN 0.357 nan 8.150 nan 0.000 0.455 244 A N -0.946 121.798 122.820 -0.128 0.000 1.858 244 A HA -0.001 4.319 4.320 -0.001 0.000 0.216 244 A C 2.282 179.724 177.584 -0.237 0.000 1.190 244 A CA 2.001 53.955 52.037 -0.138 0.000 0.617 244 A CB -1.090 17.868 19.000 -0.071 0.000 0.827 244 A HN 0.503 nan 8.150 nan 0.000 0.443 245 V N 0.508 120.165 119.914 -0.427 0.000 2.261 245 V HA -0.298 3.822 4.120 -0.001 0.000 0.246 245 V C 2.527 178.283 176.094 -0.562 0.000 1.047 245 V CA 2.431 64.385 62.300 -0.577 0.000 1.015 245 V CB -0.826 30.463 31.823 -0.890 0.000 0.642 245 V HN 0.741 nan 8.190 nan 0.000 0.446 246 K N 0.291 120.431 120.400 -0.434 0.000 2.077 246 K HA -0.311 4.009 4.320 -0.001 0.000 0.213 246 K C 2.384 178.839 176.600 -0.242 0.000 1.051 246 K CA 2.298 58.401 56.287 -0.306 0.000 0.929 246 K CB -0.413 31.965 32.500 -0.205 0.000 0.715 246 K HN 0.436 nan 8.250 nan 0.000 0.451 247 S N -0.302 115.279 115.700 -0.199 0.000 2.414 247 S HA -0.007 4.463 4.470 -0.001 0.000 0.227 247 S C 1.834 176.359 174.600 -0.126 0.000 1.022 247 S CA 0.787 58.907 58.200 -0.133 0.000 0.958 247 S CB -0.198 62.946 63.200 -0.094 0.000 0.797 247 S HN 0.387 nan 8.310 nan 0.000 0.493 248 I N 1.136 121.603 120.570 -0.173 0.000 2.333 248 I HA -0.043 4.127 4.170 -0.001 0.000 0.246 248 I C 2.541 178.569 176.117 -0.149 0.000 1.106 248 I CA 0.942 62.189 61.300 -0.088 0.000 1.411 248 I CB -0.327 37.662 38.000 -0.017 0.000 1.082 248 I HN 0.259 nan 8.210 nan 0.000 0.420 249 K N 1.550 121.689 120.400 -0.435 0.000 2.034 249 K HA -0.274 4.046 4.320 -0.001 0.000 0.214 249 K C 2.220 178.748 176.600 -0.121 0.000 1.051 249 K CA 2.008 58.073 56.287 -0.370 0.000 0.931 249 K CB -0.206 31.989 32.500 -0.508 0.000 0.715 249 K HN 0.316 nan 8.250 nan 0.000 0.446 250 A N 0.898 123.643 122.820 -0.126 0.000 1.845 250 A HA -0.128 4.192 4.320 -0.001 0.000 0.215 250 A C 2.377 179.930 177.584 -0.051 0.000 1.195 250 A CA 2.138 54.129 52.037 -0.076 0.000 0.616 250 A CB -1.154 17.802 19.000 -0.074 0.000 0.832 250 A HN 0.522 nan 8.150 nan 0.000 0.443 251 A N 0.168 122.965 122.820 -0.038 0.000 1.958 251 A HA -0.123 4.196 4.320 -0.001 0.000 0.221 251 A C 2.001 179.564 177.584 -0.036 0.000 1.178 251 A CA 2.245 54.272 52.037 -0.017 0.000 0.642 251 A CB -0.953 18.059 19.000 0.020 0.000 0.816 251 A HN 1.156 nan 8.150 nan 0.000 0.453 252 S N -1.087 114.591 115.700 -0.035 0.000 2.519 252 S HA 0.366 4.836 4.470 -0.001 0.000 0.245 252 S C 0.587 175.126 174.600 -0.101 0.000 1.152 252 S CA 0.251 58.386 58.200 -0.108 0.000 1.175 252 S CB 0.441 63.599 63.200 -0.071 0.000 0.829 252 S HN 0.247 nan 8.310 nan 0.000 0.472 253 S N 1.443 117.089 115.700 -0.090 0.000 2.603 253 S HA 0.012 4.482 4.470 -0.001 0.000 0.220 253 S C 1.596 176.124 174.600 -0.120 0.000 0.967 253 S CA 0.334 58.475 58.200 -0.098 0.000 0.920 253 S CB -0.301 62.859 63.200 -0.066 0.000 0.773 253 S HN 0.731 nan 8.310 nan 0.000 0.529 254 T N 2.164 116.643 114.554 -0.125 0.000 2.897 254 T HA -0.015 4.335 4.350 -0.001 0.000 0.271 254 T C 0.546 175.171 174.700 -0.125 0.000 1.084 254 T CA 1.093 63.129 62.100 -0.106 0.000 1.123 254 T CB 0.019 68.832 68.868 -0.093 0.000 0.865 254 T HN 0.511 nan 8.240 nan 0.000 0.496 255 E N -0.345 119.720 120.200 -0.224 0.000 2.429 255 E HA 0.528 4.878 4.350 -0.001 0.000 0.276 255 E C -0.915 175.321 176.600 -0.607 0.000 0.953 255 E CA -0.887 55.329 56.400 -0.306 0.000 0.787 255 E CB 2.210 31.815 29.700 -0.157 0.000 1.307 255 E HN -0.049 nan 8.360 nan 0.000 0.458 256 K N 1.666 121.751 120.400 -0.526 0.000 2.221 256 K HA 0.546 4.865 4.320 -0.001 0.000 0.258 256 K C -1.548 174.775 176.600 -0.462 0.000 0.944 256 K CA -0.314 55.698 56.287 -0.457 0.000 0.823 256 K CB 0.766 33.161 32.500 -0.174 0.000 1.113 256 K HN 0.363 nan 8.250 nan 0.000 0.431 257 F N 2.533 122.460 119.950 -0.038 0.000 2.603 257 F HA 0.436 4.962 4.527 -0.001 0.000 0.317 257 F C -1.782 173.934 175.800 -0.141 0.000 1.066 257 F CA -2.635 55.231 58.000 -0.224 0.000 0.941 257 F CB 1.398 40.092 39.000 -0.510 0.000 1.291 257 F HN 0.416 nan 8.300 nan 0.000 0.472 258 P HA 0.054 nan 4.420 nan 0.000 0.267 258 P C -0.460 176.909 177.300 0.116 0.000 1.200 258 P CA 0.264 63.397 63.100 0.055 0.000 0.772 258 P CB 0.729 32.445 31.700 0.026 0.000 0.855 259 D N 1.115 121.623 120.400 0.180 0.000 2.149 259 D HA -0.064 4.575 4.640 -0.001 0.000 0.201 259 D C 2.116 178.588 176.300 0.287 0.000 0.972 259 D CA 1.518 55.700 54.000 0.304 0.000 0.835 259 D CB -0.404 40.541 40.800 0.243 0.000 0.966 259 D HN 0.554 nan 8.370 nan 0.000 0.476 260 G N -0.174 108.738 108.800 0.187 0.000 2.534 260 G HA2 -0.226 3.734 3.960 -0.001 0.000 0.217 260 G HA3 -0.226 3.734 3.960 -0.001 0.000 0.217 260 G C 1.269 176.259 174.900 0.151 0.000 1.128 260 G CA 0.039 45.238 45.100 0.165 0.000 0.784 260 G HN 0.232 nan 8.290 nan 0.000 0.542 261 F N 1.056 120.970 119.950 -0.059 0.000 2.043 261 F HA -0.166 4.361 4.527 -0.001 0.000 0.297 261 F C 2.320 178.090 175.800 -0.050 0.000 1.121 261 F CA 1.655 59.559 58.000 -0.160 0.000 1.199 261 F CB -0.647 38.105 39.000 -0.414 0.000 0.968 261 F HN 0.257 nan 8.300 nan 0.000 0.478 262 W N 0.304 121.414 121.300 -0.317 0.000 2.313 262 W HA -0.215 4.445 4.660 -0.000 0.000 0.293 262 W C 1.789 178.379 176.519 0.118 0.000 1.216 262 W CA 0.182 57.322 57.345 -0.342 0.000 1.223 262 W CB -0.656 28.730 29.460 -0.123 0.000 1.138 262 W HN 0.034 nan 8.180 nan 0.000 0.535 263 L N 0.418 121.836 121.223 0.326 0.000 2.599 263 L HA 0.261 4.601 4.340 -0.001 0.000 0.230 263 L C 1.782 178.730 176.870 0.130 0.000 1.141 263 L CA 1.307 56.306 54.840 0.265 0.000 0.877 263 L CB -1.817 40.379 42.059 0.229 0.000 1.009 263 L HN 0.336 nan 8.230 nan 0.000 0.447 264 G N 0.813 109.667 108.800 0.090 0.000 2.198 264 G HA2 -0.322 3.637 3.960 -0.001 0.000 0.260 264 G HA3 -0.322 3.637 3.960 -0.001 0.000 0.260 264 G C 0.802 175.743 174.900 0.068 0.000 1.025 264 G CA 0.612 45.752 45.100 0.065 0.000 0.769 264 G HN 0.503 nan 8.290 nan 0.000 0.507 265 E N -0.971 119.276 120.200 0.079 0.000 2.481 265 E HA 0.246 4.596 4.350 -0.001 0.000 0.198 265 E C 0.703 177.349 176.600 0.077 0.000 1.027 265 E CA 0.372 56.817 56.400 0.074 0.000 0.900 265 E CB 0.515 30.262 29.700 0.078 0.000 0.993 265 E HN 0.663 nan 8.360 nan 0.000 0.482 266 Q N 0.582 120.441 119.800 0.099 0.000 2.479 266 Q HA 0.303 4.643 4.340 -0.001 0.000 0.276 266 Q C -1.586 174.515 176.000 0.169 0.000 0.989 266 Q CA -0.534 55.331 55.803 0.104 0.000 0.864 266 Q CB 1.234 30.027 28.738 0.092 0.000 1.444 266 Q HN 0.026 nan 8.270 nan 0.000 0.388 267 L N 1.793 123.084 121.223 0.114 0.000 2.439 267 L HA 0.765 5.105 4.340 -0.001 0.000 0.259 267 L C -0.177 176.693 176.870 0.000 0.000 1.129 267 L CA -0.923 53.994 54.840 0.129 0.000 0.803 267 L CB 1.366 43.457 42.059 0.053 0.000 1.161 267 L HN 0.499 nan 8.230 nan 0.000 0.462 268 V N -0.061 119.781 119.914 -0.119 0.000 3.040 268 V HA 0.690 4.809 4.120 -0.001 0.000 0.312 268 V C -1.032 174.749 176.094 -0.523 0.000 1.115 268 V CA -0.306 61.655 62.300 -0.566 0.000 0.998 268 V CB 2.170 33.207 31.823 -1.310 0.000 1.042 268 V HN 0.984 nan 8.190 nan 0.000 0.433 269 c N 2.884 120.964 118.600 -0.866 0.000 3.241 269 c HA 0.735 5.305 4.570 -0.001 0.000 0.312 269 c C -1.277 172.315 174.090 -0.830 0.000 1.350 269 c CA -1.145 54.860 56.329 -0.541 0.000 1.415 269 c CB 1.671 44.026 42.510 -0.259 0.000 1.770 269 c HN 0.918 nan 8.230 nan 0.000 0.466 270 W N 0.142 121.422 121.300 -0.033 0.000 3.031 270 W HA 0.422 5.081 4.660 -0.001 0.000 0.337 270 W C -0.664 175.832 176.519 -0.039 0.000 1.187 270 W CA -0.499 56.830 57.345 -0.026 0.000 1.166 270 W CB 1.112 30.564 29.460 -0.013 0.000 1.437 270 W HN 0.680 nan 8.180 nan 0.000 0.551 271 Q N 0.988 120.891 119.800 0.172 0.000 2.432 271 Q HA 0.293 4.633 4.340 -0.001 0.000 0.264 271 Q C 0.416 176.459 176.000 0.071 0.000 1.035 271 Q CA -0.028 55.822 55.803 0.078 0.000 0.908 271 Q CB 0.574 29.344 28.738 0.053 0.000 1.280 271 Q HN 0.405 nan 8.270 nan 0.000 0.455 272 A N 1.561 124.399 122.820 0.029 0.000 2.580 272 A HA 0.284 4.604 4.320 -0.001 0.000 0.244 272 A C 1.223 178.812 177.584 0.010 0.000 1.045 272 A CA 0.729 52.773 52.037 0.013 0.000 0.761 272 A CB -0.846 18.153 19.000 -0.001 0.000 0.962 272 A HN 1.064 nan 8.150 nan 0.000 0.512 273 G N 1.972 110.771 108.800 -0.001 0.000 2.198 273 G HA2 -0.160 3.799 3.960 -0.001 0.000 0.260 273 G HA3 -0.160 3.799 3.960 -0.001 0.000 0.260 273 G C 0.574 175.441 174.900 -0.054 0.000 1.025 273 G CA 1.330 46.417 45.100 -0.022 0.000 0.769 273 G HN 2.379 nan 8.290 nan 0.000 0.507 274 T N -2.851 111.670 114.554 -0.056 0.000 3.393 274 T HA 0.478 4.828 4.350 -0.001 0.000 0.298 274 T C 0.446 175.036 174.700 -0.183 0.000 1.004 274 T CA 0.650 62.709 62.100 -0.068 0.000 0.956 274 T CB 0.480 69.370 68.868 0.036 0.000 1.182 274 T HN 0.383 nan 8.240 nan 0.000 0.497 275 T N 5.187 119.498 114.554 -0.406 0.000 2.794 275 T HA 0.430 4.780 4.350 -0.001 0.000 0.296 275 T C -2.505 171.650 174.700 -0.909 0.000 0.949 275 T CA -1.008 60.605 62.100 -0.812 0.000 1.101 275 T CB 1.066 69.311 68.868 -1.038 0.000 0.905 275 T HN 0.198 nan 8.240 nan 0.000 0.516 276 P HA 0.201 nan 4.420 nan 0.000 0.262 276 P C 0.051 177.239 177.300 -0.186 0.000 1.620 276 P CA -0.585 62.270 63.100 -0.409 0.000 1.089 276 P CB 0.181 31.739 31.700 -0.237 0.000 1.601 277 W N 2.667 123.866 121.300 -0.169 0.000 2.333 277 W HA -0.159 4.501 4.660 -0.001 0.000 0.316 277 W C 1.824 178.343 176.519 -0.000 0.000 1.215 277 W CA 0.642 57.913 57.345 -0.124 0.000 1.278 277 W CB -0.847 28.479 29.460 -0.223 0.000 1.154 277 W HN 0.318 nan 8.180 nan 0.000 0.486 278 N N 0.241 119.001 118.700 0.099 0.000 2.494 278 N HA -0.086 4.654 4.740 -0.001 0.000 0.182 278 N C 1.227 176.742 175.510 0.009 0.000 1.076 278 N CA 0.339 53.392 53.050 0.005 0.000 0.908 278 N CB -0.092 38.302 38.487 -0.155 0.000 0.967 278 N HN 0.047 nan 8.380 nan 0.000 0.449 279 I N 0.538 121.082 120.570 -0.044 0.000 3.334 279 I HA -0.031 4.139 4.170 -0.001 0.000 0.282 279 I C -0.043 175.860 176.117 -0.356 0.000 1.313 279 I CA 0.801 61.969 61.300 -0.219 0.000 1.396 279 I CB -1.337 36.455 38.000 -0.347 0.000 1.054 279 I HN -0.027 nan 8.210 nan 0.000 0.495 280 F N 2.988 123.022 119.950 0.141 0.000 2.482 280 F HA 0.439 4.966 4.527 -0.001 0.000 0.331 280 F C -1.992 173.943 175.800 0.225 0.000 1.115 280 F CA -2.387 55.756 58.000 0.238 0.000 0.955 280 F CB 1.506 40.647 39.000 0.236 0.000 1.136 280 F HN -0.179 nan 8.300 nan 0.000 0.452 281 P HA 0.166 nan 4.420 nan 0.000 0.277 281 P C -0.564 176.937 177.300 0.334 0.000 1.240 281 P CA -0.283 62.985 63.100 0.280 0.000 0.798 281 P CB 1.529 33.343 31.700 0.190 0.000 0.979 282 V N 1.226 121.265 119.914 0.208 0.000 2.843 282 V HA 0.272 4.391 4.120 -0.001 0.000 0.305 282 V C 0.187 176.355 176.094 0.122 0.000 1.065 282 V CA -0.072 62.336 62.300 0.180 0.000 1.116 282 V CB -0.263 31.620 31.823 0.100 0.000 0.968 282 V HN 0.287 nan 8.190 nan 0.000 0.487 283 I N 3.262 123.889 120.570 0.095 0.000 2.433 283 I HA 0.459 4.629 4.170 -0.001 0.000 0.292 283 I C 0.029 176.117 176.117 -0.048 0.000 1.001 283 I CA -0.209 61.080 61.300 -0.019 0.000 1.119 283 I CB 1.875 39.814 38.000 -0.101 0.000 1.289 283 I HN 0.711 nan 8.210 nan 0.000 0.438 284 S N 6.750 122.389 115.700 -0.101 0.000 2.552 284 S HA 0.610 5.080 4.470 -0.001 0.000 0.314 284 S C -0.480 173.983 174.600 -0.227 0.000 1.099 284 S CA -0.570 57.514 58.200 -0.192 0.000 1.070 284 S CB 1.298 64.362 63.200 -0.227 0.000 0.998 284 S HN 0.344 nan 8.310 nan 0.000 0.474 285 L N 3.959 124.991 121.223 -0.319 0.000 2.287 285 L HA 0.492 4.832 4.340 -0.001 0.000 0.287 285 L C -1.197 175.403 176.870 -0.450 0.000 1.022 285 L CA -0.790 53.851 54.840 -0.332 0.000 0.814 285 L CB 0.611 42.465 42.059 -0.343 0.000 1.217 285 L HN 0.594 nan 8.230 nan 0.000 0.420 286 Y N 3.998 124.027 120.300 -0.452 0.000 2.350 286 Y HA 0.426 4.976 4.550 -0.000 0.000 0.340 286 Y C 0.248 175.855 175.900 -0.489 0.000 1.006 286 Y CA -0.280 57.525 58.100 -0.493 0.000 1.166 286 Y CB 0.840 39.056 38.460 -0.407 0.000 1.168 286 Y HN 0.363 nan 8.280 nan 0.000 0.502 287 L N 4.077 124.934 121.223 -0.609 0.000 2.344 287 L HA 0.477 4.817 4.340 -0.001 0.000 0.272 287 L C 0.218 176.890 176.870 -0.330 0.000 1.035 287 L CA -1.075 53.446 54.840 -0.530 0.000 0.807 287 L CB 1.379 42.961 42.059 -0.796 0.000 1.237 287 L HN 0.587 nan 8.230 nan 0.000 0.442 288 M N 1.283 120.834 119.600 -0.082 0.000 2.252 288 M HA 0.215 4.695 4.480 -0.001 0.000 0.348 288 M C 0.412 176.837 176.300 0.209 0.000 1.334 288 M CA 0.239 55.578 55.300 0.065 0.000 1.071 288 M CB 0.760 33.415 32.600 0.091 0.000 1.763 288 M HN 0.744 nan 8.290 nan 0.000 0.452 289 G N 3.260 112.235 108.800 0.292 0.000 2.531 289 G HA2 0.247 4.207 3.960 -0.001 0.000 0.281 289 G HA3 0.247 4.207 3.960 -0.001 0.000 0.281 289 G C 0.037 175.118 174.900 0.302 0.000 1.382 289 G CA -0.384 44.992 45.100 0.459 0.000 1.045 289 G HN 0.870 nan 8.290 nan 0.000 0.533 290 E N -1.592 118.768 120.200 0.265 0.000 2.371 290 E HA 0.075 4.424 4.350 -0.001 0.000 0.194 290 E C 0.169 176.837 176.600 0.114 0.000 1.012 290 E CA 0.237 56.730 56.400 0.154 0.000 0.860 290 E CB 0.452 30.210 29.700 0.096 0.000 0.811 290 E HN 0.053 nan 8.360 nan 0.000 0.502 291 V N 1.539 121.533 119.914 0.134 0.000 2.715 291 V HA 0.122 4.242 4.120 -0.001 0.000 0.310 291 V C 0.227 176.384 176.094 0.104 0.000 1.054 291 V CA -0.919 61.441 62.300 0.101 0.000 0.928 291 V CB 1.945 33.824 31.823 0.094 0.000 1.007 291 V HN 0.024 nan 8.190 nan 0.000 0.437 292 T N 4.300 118.900 114.554 0.077 0.000 2.923 292 T HA -0.002 4.347 4.350 -0.001 0.000 0.304 292 T C 0.929 175.676 174.700 0.078 0.000 1.044 292 T CA 0.687 62.828 62.100 0.069 0.000 1.141 292 T CB -0.293 68.606 68.868 0.050 0.000 1.023 292 T HN 0.859 nan 8.240 nan 0.000 0.533 293 N N 0.335 119.081 118.700 0.077 0.000 2.778 293 N HA -0.155 4.584 4.740 -0.001 0.000 0.249 293 N C -0.131 175.445 175.510 0.109 0.000 1.069 293 N CA 1.059 54.156 53.050 0.079 0.000 0.831 293 N CB -0.562 37.962 38.487 0.061 0.000 1.142 293 N HN 0.762 nan 8.380 nan 0.000 0.573 294 Q N 0.950 120.834 119.800 0.140 0.000 2.331 294 Q HA 0.550 4.890 4.340 -0.001 0.000 0.267 294 Q C -0.522 175.626 176.000 0.246 0.000 1.006 294 Q CA -0.243 55.678 55.803 0.195 0.000 0.818 294 Q CB 1.670 30.534 28.738 0.209 0.000 1.276 294 Q HN 0.300 nan 8.270 nan 0.000 0.450 295 S N 3.050 118.919 115.700 0.281 0.000 2.709 295 S HA 0.877 5.347 4.470 -0.001 0.000 0.302 295 S C -0.615 174.206 174.600 0.369 0.000 1.127 295 S CA -0.609 57.757 58.200 0.277 0.000 0.905 295 S CB 1.312 64.615 63.200 0.172 0.000 1.151 295 S HN 0.525 nan 8.310 nan 0.000 0.510 296 F N -1.167 118.817 119.950 0.057 0.000 2.675 296 F HA 0.913 5.440 4.527 -0.001 0.000 0.324 296 F C -0.622 174.991 175.800 -0.312 0.000 1.106 296 F CA -1.319 56.570 58.000 -0.186 0.000 0.970 296 F CB 1.164 39.857 39.000 -0.512 0.000 1.385 296 F HN 0.977 nan 8.300 nan 0.000 0.489 297 R N 1.570 121.791 120.500 -0.465 0.000 2.725 297 R HA 0.817 5.157 4.340 -0.001 0.000 0.277 297 R C -1.688 174.280 176.300 -0.554 0.000 0.987 297 R CA -0.953 54.653 56.100 -0.823 0.000 0.901 297 R CB 2.360 31.770 30.300 -1.482 0.000 1.207 297 R HN 1.012 nan 8.270 nan 0.000 0.463 298 I N -0.497 119.697 120.570 -0.627 0.000 2.441 298 I HA 0.583 4.753 4.170 -0.001 0.000 0.295 298 I C -1.154 174.798 176.117 -0.276 0.000 0.994 298 I CA -0.643 60.336 61.300 -0.534 0.000 1.144 298 I CB 2.574 39.964 38.000 -1.016 0.000 1.314 298 I HN 0.574 nan 8.210 nan 0.000 0.445 299 T N 7.633 122.185 114.554 -0.003 0.000 2.840 299 T HA 0.599 4.948 4.350 -0.001 0.000 0.287 299 T C -0.165 174.628 174.700 0.156 0.000 0.991 299 T CA -0.438 61.680 62.100 0.030 0.000 0.964 299 T CB 1.333 70.189 68.868 -0.019 0.000 0.954 299 T HN 0.642 nan 8.240 nan 0.000 0.438 300 I N 0.909 121.550 120.570 0.118 0.000 2.648 300 I HA 0.677 4.846 4.170 -0.001 0.000 0.304 300 I C -0.556 175.626 176.117 0.107 0.000 1.009 300 I CA -1.365 59.982 61.300 0.078 0.000 1.114 300 I CB 1.215 39.280 38.000 0.108 0.000 1.293 300 I HN 0.395 nan 8.210 nan 0.000 0.449 301 L N 3.651 124.888 121.223 0.024 0.000 2.454 301 L HA 0.413 4.753 4.340 -0.001 0.000 0.256 301 L C -1.568 175.196 176.870 -0.176 0.000 1.136 301 L CA -1.588 53.234 54.840 -0.030 0.000 0.804 301 L CB 0.451 42.434 42.059 -0.126 0.000 1.181 301 L HN 0.406 nan 8.230 nan 0.000 0.469 302 P HA -0.149 nan 4.420 nan 0.000 0.220 302 P C 1.016 177.871 177.300 -0.741 0.000 1.148 302 P CA 0.809 63.304 63.100 -1.008 0.000 0.803 302 P CB 0.044 31.420 31.700 -0.540 0.000 0.782 303 Q N -0.289 119.163 119.800 -0.581 0.000 2.368 303 Q HA -0.200 4.140 4.340 -0.001 0.000 0.210 303 Q C 1.614 177.465 176.000 -0.248 0.000 0.982 303 Q CA 1.461 56.985 55.803 -0.464 0.000 0.884 303 Q CB -0.960 27.402 28.738 -0.626 0.000 0.933 303 Q HN 0.328 nan 8.270 nan 0.000 0.460 304 Q N 0.203 119.867 119.800 -0.227 0.000 2.165 304 Q HA -0.037 4.303 4.340 -0.001 0.000 0.197 304 Q C 1.640 177.627 176.000 -0.022 0.000 0.952 304 Q CA 1.429 57.184 55.803 -0.080 0.000 0.848 304 Q CB -0.207 28.519 28.738 -0.020 0.000 0.931 304 Q HN 0.758 nan 8.270 nan 0.000 0.470 305 Y N -2.442 117.813 120.300 -0.076 0.000 2.500 305 Y HA 0.369 4.919 4.550 -0.000 0.000 0.270 305 Y C -0.129 175.710 175.900 -0.102 0.000 1.134 305 Y CA -0.436 57.588 58.100 -0.126 0.000 1.293 305 Y CB 0.339 38.694 38.460 -0.174 0.000 1.063 305 Y HN -0.134 nan 8.280 nan 0.000 0.534 306 L N 4.411 125.499 121.223 -0.225 0.000 2.297 306 L HA 0.396 4.736 4.340 -0.001 0.000 0.277 306 L C -0.348 176.557 176.870 0.058 0.000 1.040 306 L CA -1.300 53.479 54.840 -0.103 0.000 0.867 306 L CB 0.693 42.499 42.059 -0.422 0.000 1.244 306 L HN 0.334 nan 8.230 nan 0.000 0.433 307 R N 2.859 123.479 120.500 0.200 0.000 2.387 307 R HA 0.742 5.081 4.340 -0.001 0.000 0.314 307 R C -2.699 173.788 176.300 0.313 0.000 0.958 307 R CA -1.892 54.353 56.100 0.243 0.000 0.846 307 R CB 0.789 31.166 30.300 0.129 0.000 1.147 307 R HN 0.175 nan 8.270 nan 0.000 0.447 308 P HA -0.085 nan 4.420 nan 0.000 0.265 308 P C -0.446 176.855 177.300 0.001 0.000 1.187 308 P CA -0.255 62.828 63.100 -0.028 0.000 0.766 308 P CB 0.561 32.195 31.700 -0.110 0.000 0.820 309 V N 3.926 123.820 119.914 -0.033 0.000 2.408 309 V HA 0.005 4.124 4.120 -0.001 0.000 0.267 309 V C 1.875 177.947 176.094 -0.037 0.000 1.047 309 V CA 0.219 62.513 62.300 -0.009 0.000 0.937 309 V CB 0.309 32.135 31.823 0.005 0.000 0.999 309 V HN 0.695 nan 8.190 nan 0.000 0.472 310 E N 3.820 124.007 120.200 -0.021 0.000 2.026 310 E HA -0.196 4.154 4.350 -0.001 0.000 0.206 310 E C 0.135 176.715 176.600 -0.033 0.000 1.028 310 E CA 1.633 58.017 56.400 -0.026 0.000 0.845 310 E CB 0.263 29.954 29.700 -0.015 0.000 0.772 310 E HN 0.758 nan 8.360 nan 0.000 0.462 311 D N -0.461 119.923 120.400 -0.027 0.000 2.787 311 D HA 0.245 4.884 4.640 -0.001 0.000 0.246 311 D C -1.266 175.019 176.300 -0.026 0.000 1.150 311 D CA -0.403 53.579 54.000 -0.029 0.000 0.864 311 D CB 2.289 43.075 40.800 -0.025 0.000 1.481 311 D HN 0.073 nan 8.370 nan 0.000 0.509 312 V N 0.171 120.067 119.914 -0.029 0.000 2.350 312 V HA 0.550 4.670 4.120 -0.001 0.000 0.285 312 V C 1.309 177.389 176.094 -0.024 0.000 1.014 312 V CA -0.766 61.519 62.300 -0.026 0.000 0.831 312 V CB 0.939 32.743 31.823 -0.031 0.000 1.000 312 V HN 0.638 nan 8.190 nan 0.000 0.433 313 A N 3.821 126.629 122.820 -0.020 0.000 2.032 313 A HA -0.087 4.233 4.320 -0.001 0.000 0.221 313 A C 1.604 179.177 177.584 -0.019 0.000 1.165 313 A CA 2.215 54.241 52.037 -0.018 0.000 0.645 313 A CB -0.511 18.479 19.000 -0.015 0.000 0.807 313 A HN 1.217 nan 8.150 nan 0.000 0.453 314 T N -2.779 111.763 114.554 -0.020 0.000 3.268 314 T HA 0.536 4.885 4.350 -0.001 0.000 0.258 314 T C -0.140 174.543 174.700 -0.028 0.000 0.966 314 T CA 0.292 62.379 62.100 -0.021 0.000 0.952 314 T CB -0.179 68.679 68.868 -0.018 0.000 1.132 314 T HN 0.433 nan 8.240 nan 0.000 0.536 315 S N 0.624 116.305 115.700 -0.030 0.000 2.615 315 S HA 0.514 4.983 4.470 -0.001 0.000 0.268 315 S C -1.549 173.028 174.600 -0.038 0.000 1.146 315 S CA -0.530 57.647 58.200 -0.038 0.000 0.818 315 S CB 1.867 65.039 63.200 -0.047 0.000 1.111 315 S HN 0.213 nan 8.310 nan 0.000 0.465 316 Q N 1.412 121.188 119.800 -0.040 0.000 2.023 316 Q HA 0.409 4.748 4.340 -0.001 0.000 0.221 316 Q C -1.019 174.958 176.000 -0.039 0.000 0.806 316 Q CA -0.055 55.726 55.803 -0.036 0.000 1.052 316 Q CB 0.369 29.090 28.738 -0.028 0.000 1.229 316 Q HN 0.645 nan 8.270 nan 0.000 0.440 317 D N -0.582 119.788 120.400 -0.050 0.000 2.650 317 D HA 0.272 4.912 4.640 -0.001 0.000 0.255 317 D C -0.843 175.415 176.300 -0.071 0.000 1.135 317 D CA -0.439 53.533 54.000 -0.046 0.000 1.099 317 D CB 0.938 41.711 40.800 -0.045 0.000 1.273 317 D HN -0.006 nan 8.370 nan 0.000 0.628 318 D N 0.470 120.837 120.400 -0.056 0.000 2.483 318 D HA 0.198 4.837 4.640 -0.001 0.000 0.220 318 D C -0.576 175.609 176.300 -0.192 0.000 1.173 318 D CA -0.040 53.859 54.000 -0.168 0.000 0.964 318 D CB -0.320 40.434 40.800 -0.077 0.000 1.046 318 D HN 0.087 nan 8.370 nan 0.000 0.517 319 c N 3.380 121.836 118.600 -0.240 0.000 2.246 319 c HA 0.332 4.901 4.570 -0.001 0.000 0.329 319 c C 0.087 174.077 174.090 -0.166 0.000 1.221 319 c CA -0.830 55.421 56.329 -0.129 0.000 1.697 319 c CB -1.407 41.051 42.510 -0.087 0.000 2.312 319 c HN 0.428 nan 8.230 nan 0.000 0.509 320 Y N 1.501 121.902 120.300 0.167 0.000 2.403 320 Y HA 0.487 5.036 4.550 -0.000 0.000 0.323 320 Y C 0.547 176.573 175.900 0.211 0.000 1.226 320 Y CA -0.493 57.714 58.100 0.178 0.000 1.235 320 Y CB 0.844 39.426 38.460 0.204 0.000 1.248 320 Y HN 0.536 nan 8.280 nan 0.000 0.489 321 K N 0.877 121.496 120.400 0.364 0.000 2.168 321 K HA 0.432 4.751 4.320 -0.001 0.000 0.239 321 K C -1.635 175.201 176.600 0.394 0.000 0.999 321 K CA -0.690 55.798 56.287 0.335 0.000 0.900 321 K CB 0.791 33.408 32.500 0.195 0.000 1.111 321 K HN 0.652 nan 8.250 nan 0.000 0.452 322 F N 1.729 121.736 119.950 0.095 0.000 2.371 322 F HA 0.386 4.913 4.527 -0.001 0.000 0.363 322 F C 0.188 176.038 175.800 0.083 0.000 1.122 322 F CA -0.468 57.557 58.000 0.041 0.000 1.129 322 F CB 1.135 39.926 39.000 -0.349 0.000 1.173 322 F HN 0.634 nan 8.300 nan 0.000 0.489 323 A N 7.682 130.386 122.820 -0.194 0.000 2.359 323 A HA 0.338 4.657 4.320 -0.001 0.000 0.240 323 A C 0.122 177.550 177.584 -0.260 0.000 1.306 323 A CA -0.043 51.908 52.037 -0.144 0.000 0.898 323 A CB -0.961 18.019 19.000 -0.032 0.000 0.956 323 A HN 0.641 nan 8.150 nan 0.000 0.497 324 I N 0.798 121.046 120.570 -0.536 0.000 2.474 324 I HA 0.478 4.648 4.170 -0.001 0.000 0.294 324 I C -0.127 175.966 176.117 -0.040 0.000 1.005 324 I CA -0.442 60.678 61.300 -0.300 0.000 1.113 324 I CB 2.269 40.034 38.000 -0.392 0.000 1.289 324 I HN 0.250 nan 8.210 nan 0.000 0.436 325 S N 3.729 119.350 115.700 -0.132 0.000 2.565 325 S HA 0.455 4.924 4.470 -0.001 0.000 0.269 325 S C -0.944 173.306 174.600 -0.583 0.000 1.153 325 S CA -1.107 56.835 58.200 -0.430 0.000 0.835 325 S CB 1.712 64.784 63.200 -0.213 0.000 1.122 325 S HN 0.609 nan 8.310 nan 0.000 0.462 326 Q N 0.723 120.031 119.800 -0.819 0.000 2.722 326 Q HA 0.584 4.923 4.340 -0.001 0.000 0.214 326 Q C 0.009 175.879 176.000 -0.217 0.000 1.109 326 Q CA 0.075 55.573 55.803 -0.508 0.000 1.066 326 Q CB 0.437 28.957 28.738 -0.363 0.000 1.290 326 Q HN 0.884 nan 8.270 nan 0.000 0.620 327 S N -1.683 113.948 115.700 -0.115 0.000 2.597 327 S HA 0.241 4.711 4.470 -0.001 0.000 0.274 327 S C -0.689 173.860 174.600 -0.085 0.000 1.132 327 S CA -0.152 57.993 58.200 -0.092 0.000 0.835 327 S CB 0.873 64.018 63.200 -0.090 0.000 1.092 327 S HN 0.596 nan 8.310 nan 0.000 0.457 328 S N 0.448 116.089 115.700 -0.099 0.000 2.540 328 S HA 0.155 4.625 4.470 -0.001 0.000 0.222 328 S C 1.063 175.552 174.600 -0.184 0.000 1.008 328 S CA 0.585 58.706 58.200 -0.131 0.000 0.939 328 S CB -0.015 63.135 63.200 -0.083 0.000 0.865 328 S HN 1.056 nan 8.310 nan 0.000 0.499 329 T N -0.929 113.530 114.554 -0.159 0.000 3.054 329 T HA 0.614 4.963 4.350 -0.001 0.000 0.255 329 T C 0.966 175.537 174.700 -0.214 0.000 1.035 329 T CA 0.154 62.145 62.100 -0.181 0.000 0.941 329 T CB 0.325 69.105 68.868 -0.147 0.000 1.026 329 T HN 1.002 nan 8.240 nan 0.000 0.533 330 G N 1.036 109.723 108.800 -0.189 0.000 2.373 330 G HA2 0.091 4.051 3.960 -0.001 0.000 0.634 330 G HA3 0.091 4.051 3.960 -0.001 0.000 0.634 330 G C -0.614 174.233 174.900 -0.089 0.000 1.267 330 G CA -0.698 44.314 45.100 -0.147 0.000 1.008 330 G HN 0.328 nan 8.290 nan 0.000 0.497 331 T N -0.089 114.439 114.554 -0.043 0.000 2.919 331 T HA 0.492 4.842 4.350 -0.001 0.000 0.302 331 T C 0.151 174.821 174.700 -0.050 0.000 1.031 331 T CA 0.178 62.264 62.100 -0.023 0.000 1.127 331 T CB 1.414 70.288 68.868 0.010 0.000 0.952 331 T HN 1.174 nan 8.240 nan 0.000 0.540 332 V N 4.444 124.335 119.914 -0.038 0.000 2.482 332 V HA 0.328 4.448 4.120 -0.001 0.000 0.295 332 V C -0.252 175.843 176.094 0.002 0.000 1.026 332 V CA -0.730 61.551 62.300 -0.030 0.000 0.856 332 V CB 1.611 33.406 31.823 -0.046 0.000 1.001 332 V HN 0.880 nan 8.190 nan 0.000 0.424 333 M N 4.593 124.213 119.600 0.033 0.000 2.206 333 M HA 0.505 4.984 4.480 -0.001 0.000 0.353 333 M C 0.789 177.141 176.300 0.086 0.000 1.242 333 M CA 0.019 55.354 55.300 0.058 0.000 1.179 333 M CB 0.942 33.589 32.600 0.079 0.000 1.374 333 M HN 0.760 nan 8.290 nan 0.000 0.427 334 G N 1.063 109.904 108.800 0.068 0.000 2.736 334 G HA2 0.581 4.541 3.960 -0.001 0.000 0.229 334 G HA3 0.581 4.541 3.960 -0.001 0.000 0.229 334 G C 0.847 175.801 174.900 0.090 0.000 1.380 334 G CA -0.069 45.075 45.100 0.073 0.000 1.040 334 G HN 0.682 nan 8.290 nan 0.000 0.568 335 A N -1.280 121.595 122.820 0.092 0.000 1.997 335 A HA -0.053 4.267 4.320 -0.001 0.000 0.221 335 A C 2.515 180.156 177.584 0.095 0.000 1.172 335 A CA 2.190 54.293 52.037 0.111 0.000 0.645 335 A CB -0.757 18.343 19.000 0.167 0.000 0.813 335 A HN 0.512 nan 8.150 nan 0.000 0.454 336 V N 0.333 120.294 119.914 0.078 0.000 2.287 336 V HA -0.289 3.831 4.120 -0.001 0.000 0.248 336 V C 2.441 178.585 176.094 0.083 0.000 1.053 336 V CA 2.042 64.383 62.300 0.068 0.000 1.027 336 V CB -0.571 31.283 31.823 0.051 0.000 0.646 336 V HN 0.554 nan 8.190 nan 0.000 0.447 337 I N -0.758 119.881 120.570 0.115 0.000 2.206 337 I HA -0.181 3.989 4.170 -0.001 0.000 0.239 337 I C 2.463 178.743 176.117 0.272 0.000 1.078 337 I CA 1.775 63.195 61.300 0.200 0.000 1.367 337 I CB -0.862 37.245 38.000 0.178 0.000 1.078 337 I HN 0.298 nan 8.210 nan 0.000 0.413 338 M N 0.108 119.844 119.600 0.226 0.000 2.279 338 M HA -0.194 4.286 4.480 -0.001 0.000 0.264 338 M C 1.821 178.192 176.300 0.119 0.000 1.062 338 M CA 1.492 56.929 55.300 0.227 0.000 1.099 338 M CB -0.547 32.131 32.600 0.130 0.000 1.394 338 M HN 0.220 nan 8.290 nan 0.000 0.426 339 E N 0.058 120.290 120.200 0.053 0.000 2.418 339 E HA -0.076 4.274 4.350 -0.001 0.000 0.197 339 E C 2.003 178.554 176.600 -0.082 0.000 1.026 339 E CA 0.653 57.059 56.400 0.009 0.000 0.862 339 E CB -0.091 29.636 29.700 0.045 0.000 0.799 339 E HN 0.601 nan 8.360 nan 0.000 0.518 340 G N -0.010 108.615 108.800 -0.292 0.000 2.551 340 G HA2 -0.013 3.946 3.960 -0.001 0.000 0.216 340 G HA3 -0.013 3.946 3.960 -0.001 0.000 0.216 340 G C 0.159 174.474 174.900 -0.975 0.000 1.137 340 G CA 0.122 44.755 45.100 -0.778 0.000 0.798 340 G HN 0.004 nan 8.290 nan 0.000 0.536 341 F N -2.166 117.822 119.950 0.064 0.000 2.588 341 F HA 0.485 5.012 4.527 -0.001 0.000 0.314 341 F C -0.733 175.139 175.800 0.120 0.000 1.069 341 F CA -2.121 55.937 58.000 0.097 0.000 0.931 341 F CB 1.206 40.321 39.000 0.193 0.000 1.260 341 F HN -0.083 nan 8.300 nan 0.000 0.465 342 Y N 2.207 122.596 120.300 0.148 0.000 2.359 342 Y HA 0.565 5.115 4.550 -0.001 0.000 0.334 342 Y C -0.776 175.033 175.900 -0.152 0.000 1.058 342 Y CA -1.056 57.043 58.100 -0.001 0.000 1.244 342 Y CB 0.585 39.043 38.460 -0.003 0.000 1.187 342 Y HN 0.311 nan 8.280 nan 0.000 0.510 343 V N 7.409 127.031 119.914 -0.488 0.000 2.409 343 V HA 0.372 4.492 4.120 -0.001 0.000 0.291 343 V C -0.737 174.790 176.094 -0.945 0.000 1.020 343 V CA -1.035 60.789 62.300 -0.793 0.000 0.848 343 V CB 1.440 32.864 31.823 -0.664 0.000 0.990 343 V HN 0.534 nan 8.190 nan 0.000 0.430 344 V N 5.462 124.748 119.914 -1.047 0.000 2.370 344 V HA 0.439 4.559 4.120 -0.001 0.000 0.283 344 V C -0.539 175.037 176.094 -0.863 0.000 1.023 344 V CA -0.335 61.478 62.300 -0.812 0.000 0.857 344 V CB 1.282 32.756 31.823 -0.582 0.000 0.985 344 V HN 0.710 nan 8.190 nan 0.000 0.443 345 F N 2.911 122.360 119.950 -0.836 0.000 2.384 345 F HA 0.300 4.826 4.527 -0.000 0.000 0.359 345 F C 0.777 176.242 175.800 -0.559 0.000 1.143 345 F CA -0.584 56.879 58.000 -0.895 0.000 1.216 345 F CB 0.456 38.408 39.000 -1.746 0.000 1.512 345 F HN 0.427 nan 8.300 nan 0.000 0.573 346 D N 2.851 123.139 120.400 -0.186 0.000 2.619 346 D HA 0.114 4.754 4.640 -0.001 0.000 0.224 346 D C 1.478 177.798 176.300 0.033 0.000 1.133 346 D CA 0.073 54.029 54.000 -0.073 0.000 1.017 346 D CB 0.185 40.941 40.800 -0.074 0.000 1.077 346 D HN 0.423 nan 8.370 nan 0.000 0.503 347 R N 1.292 121.847 120.500 0.091 0.000 2.105 347 R HA -0.145 4.195 4.340 -0.001 0.000 0.239 347 R C 2.087 178.492 176.300 0.176 0.000 1.135 347 R CA 1.501 57.739 56.100 0.232 0.000 0.967 347 R CB -0.088 30.382 30.300 0.284 0.000 0.861 347 R HN 0.339 nan 8.270 nan 0.000 0.442 348 A N 1.085 123.977 122.820 0.120 0.000 1.978 348 A HA -0.152 4.167 4.320 -0.001 0.000 0.220 348 A C 1.635 179.245 177.584 0.043 0.000 1.170 348 A CA 1.297 53.384 52.037 0.085 0.000 0.636 348 A CB -0.163 18.877 19.000 0.066 0.000 0.810 348 A HN 0.242 nan 8.150 nan 0.000 0.448 349 R N -1.387 119.120 120.500 0.013 0.000 2.586 349 R HA 0.214 4.554 4.340 -0.001 0.000 0.336 349 R C -0.479 175.819 176.300 -0.004 0.000 1.060 349 R CA -0.208 55.876 56.100 -0.027 0.000 1.079 349 R CB 0.212 30.445 30.300 -0.112 0.000 1.317 349 R HN 0.359 nan 8.270 nan 0.000 0.568 350 K N 1.791 122.224 120.400 0.055 0.000 3.148 350 K HA -0.237 4.082 4.320 -0.001 0.000 0.267 350 K C -0.644 176.009 176.600 0.088 0.000 0.996 350 K CA 1.074 57.412 56.287 0.086 0.000 0.737 350 K CB -1.073 31.458 32.500 0.052 0.000 1.308 350 K HN 0.508 nan 8.250 nan 0.000 0.470 351 R N -0.930 119.618 120.500 0.080 0.000 2.692 351 R HA 0.638 4.978 4.340 -0.001 0.000 0.269 351 R C -1.187 175.145 176.300 0.054 0.000 1.030 351 R CA -1.090 55.059 56.100 0.081 0.000 0.882 351 R CB 1.261 31.569 30.300 0.014 0.000 1.250 351 R HN 0.044 nan 8.270 nan 0.000 0.465 352 I N 1.043 121.644 120.570 0.053 0.000 2.465 352 I HA 0.488 4.658 4.170 -0.001 0.000 0.291 352 I C -0.029 175.966 176.117 -0.204 0.000 1.014 352 I CA -0.898 60.260 61.300 -0.236 0.000 1.093 352 I CB 2.409 40.177 38.000 -0.387 0.000 1.267 352 I HN 0.870 nan 8.210 nan 0.000 0.431 353 G N 5.305 113.776 108.800 -0.549 0.000 2.379 353 G HA2 0.717 4.676 3.960 -0.001 0.000 0.327 353 G HA3 0.717 4.676 3.960 -0.001 0.000 0.327 353 G C -1.358 173.002 174.900 -0.900 0.000 1.145 353 G CA -0.256 44.337 45.100 -0.844 0.000 0.905 353 G HN 0.327 nan 8.290 nan 0.000 0.466 354 F N 0.913 120.554 119.950 -0.514 0.000 2.507 354 F HA 0.705 5.232 4.527 -0.000 0.000 0.325 354 F C 0.448 176.080 175.800 -0.280 0.000 1.116 354 F CA -0.503 57.284 58.000 -0.354 0.000 0.930 354 F CB 2.722 41.550 39.000 -0.287 0.000 1.146 354 F HN 0.687 nan 8.300 nan 0.000 0.447 355 A N 1.977 124.811 122.820 0.024 0.000 2.498 355 A HA 0.742 5.061 4.320 -0.001 0.000 0.298 355 A C -1.236 176.552 177.584 0.339 0.000 1.075 355 A CA -0.845 51.265 52.037 0.123 0.000 0.714 355 A CB 1.236 20.195 19.000 -0.069 0.000 1.299 355 A HN 0.461 nan 8.150 nan 0.000 0.407 356 V N 1.936 122.041 119.914 0.317 0.000 2.509 356 V HA 0.103 4.223 4.120 -0.001 0.000 0.297 356 V C 1.241 177.449 176.094 0.189 0.000 1.014 356 V CA 0.540 62.967 62.300 0.212 0.000 1.127 356 V CB 0.897 32.757 31.823 0.061 0.000 0.925 356 V HN 0.921 nan 8.190 nan 0.000 0.480 357 S N 4.442 120.207 115.700 0.109 0.000 2.549 357 S HA 0.273 4.742 4.470 -0.001 0.000 0.283 357 S C 1.324 176.042 174.600 0.196 0.000 1.320 357 S CA -0.142 58.158 58.200 0.166 0.000 1.058 357 S CB 1.020 64.294 63.200 0.123 0.000 0.882 357 S HN 1.014 nan 8.310 nan 0.000 0.498 358 A N 3.285 126.180 122.820 0.124 0.000 2.248 358 A HA 0.007 4.327 4.320 -0.001 0.000 0.210 358 A C 1.685 179.334 177.584 0.108 0.000 1.174 358 A CA 1.042 53.132 52.037 0.089 0.000 0.750 358 A CB -1.090 17.912 19.000 0.003 0.000 0.780 358 A HN 1.250 nan 8.150 nan 0.000 0.478 359 c N -1.521 117.160 118.600 0.134 0.000 3.512 359 c HA 0.348 4.918 4.570 -0.001 0.000 0.276 359 c C 0.682 174.832 174.090 0.100 0.000 1.592 359 c CA -0.172 56.212 56.329 0.091 0.000 1.803 359 c CB -1.534 41.008 42.510 0.052 0.000 2.996 359 c HN 0.671 nan 8.230 nan 0.000 0.590 360 H N 1.251 120.348 119.070 0.045 0.000 2.771 360 H HA 0.364 4.919 4.556 -0.001 0.000 0.364 360 H C 0.135 175.525 175.328 0.102 0.000 1.133 360 H CA 0.815 56.868 56.048 0.008 0.000 1.423 360 H CB 0.918 30.616 29.762 -0.106 0.000 1.425 360 H HN 0.601 nan 8.280 nan 0.000 0.606 361 V N 3.340 123.197 119.914 -0.095 0.000 2.370 361 V HA 0.229 4.349 4.120 -0.001 0.000 0.257 361 V C 0.016 175.956 176.094 -0.257 0.000 1.064 361 V CA -0.527 61.649 62.300 -0.208 0.000 0.975 361 V CB -0.699 31.038 31.823 -0.144 0.000 1.067 361 V HN 0.987 nan 8.190 nan 0.000 0.485 362 H N 3.158 121.979 119.070 -0.415 0.000 2.670 362 H HA 0.763 5.319 4.556 -0.001 0.000 0.361 362 H C -0.806 174.401 175.328 -0.201 0.000 1.169 362 H CA -0.627 55.228 56.048 -0.323 0.000 1.198 362 H CB 1.939 31.494 29.762 -0.346 0.000 1.700 362 H HN 0.690 nan 8.280 nan 0.000 0.542 363 D N 0.487 120.859 120.400 -0.047 0.000 2.541 363 D HA 0.094 4.734 4.640 -0.001 0.000 0.276 363 D C 0.453 176.825 176.300 0.120 0.000 1.190 363 D CA -0.691 53.321 54.000 0.020 0.000 1.095 363 D CB 0.515 41.344 40.800 0.049 0.000 1.173 363 D HN 0.535 nan 8.370 nan 0.000 0.604 364 E N -2.190 118.124 120.200 0.189 0.000 2.481 364 E HA 0.245 4.595 4.350 -0.001 0.000 0.198 364 E C 0.505 177.068 176.600 -0.061 0.000 1.027 364 E CA -0.057 56.365 56.400 0.036 0.000 0.900 364 E CB -0.018 29.642 29.700 -0.067 0.000 0.993 364 E HN 0.337 nan 8.360 nan 0.000 0.482 365 F N -0.147 119.823 119.950 0.034 0.000 2.293 365 F HA 0.351 4.878 4.527 -0.001 0.000 0.272 365 F C 1.141 176.960 175.800 0.032 0.000 1.053 365 F CA 0.353 58.376 58.000 0.037 0.000 1.152 365 F CB -0.039 38.990 39.000 0.048 0.000 1.119 365 F HN -0.270 nan 8.300 nan 0.000 0.564 366 R N -0.719 119.929 120.500 0.248 0.000 2.875 366 R HA 0.712 5.051 4.340 -0.001 0.000 0.251 366 R C -1.066 175.300 176.300 0.111 0.000 1.123 366 R CA -0.668 55.515 56.100 0.138 0.000 1.064 366 R CB 1.515 31.878 30.300 0.106 0.000 1.205 366 R HN -0.012 nan 8.270 nan 0.000 0.503 367 T N 0.078 114.687 114.554 0.091 0.000 2.932 367 T HA 0.398 4.748 4.350 -0.001 0.000 0.318 367 T C -1.012 173.718 174.700 0.050 0.000 1.265 367 T CA -0.663 61.515 62.100 0.129 0.000 1.036 367 T CB 1.879 70.793 68.868 0.076 0.000 1.209 367 T HN 0.712 nan 8.240 nan 0.000 0.484 368 A N 1.666 124.461 122.820 -0.042 0.000 2.531 368 A HA 0.640 4.959 4.320 -0.001 0.000 0.236 368 A C 0.345 177.837 177.584 -0.154 0.000 1.062 368 A CA 0.124 51.993 52.037 -0.281 0.000 0.760 368 A CB -0.256 18.256 19.000 -0.814 0.000 0.995 368 A HN 1.216 nan 8.150 nan 0.000 0.501 369 A N 1.760 124.613 122.820 0.056 0.000 2.515 369 A HA 0.652 4.972 4.320 -0.001 0.000 0.298 369 A C -0.991 176.666 177.584 0.121 0.000 1.059 369 A CA -0.452 51.630 52.037 0.075 0.000 0.698 369 A CB 1.614 20.626 19.000 0.020 0.000 1.289 369 A HN 1.284 nan 8.150 nan 0.000 0.404 370 V N 1.798 121.754 119.914 0.070 0.000 2.444 370 V HA 0.582 4.701 4.120 -0.001 0.000 0.294 370 V C -0.319 175.699 176.094 -0.126 0.000 1.022 370 V CA -0.261 62.015 62.300 -0.039 0.000 0.850 370 V CB 1.139 32.984 31.823 0.036 0.000 0.992 370 V HN 0.982 nan 8.190 nan 0.000 0.426 371 E N 2.087 122.131 120.200 -0.260 0.000 2.340 371 E HA 0.848 5.198 4.350 -0.001 0.000 0.273 371 E C -0.072 176.216 176.600 -0.519 0.000 0.891 371 E CA -0.445 55.783 56.400 -0.287 0.000 0.757 371 E CB 2.735 32.413 29.700 -0.037 0.000 1.231 371 E HN 0.949 nan 8.360 nan 0.000 0.439 372 G N 1.532 109.865 108.800 -0.778 0.000 2.342 372 G HA2 0.366 4.325 3.960 -0.001 0.000 0.297 372 G HA3 0.366 4.325 3.960 -0.001 0.000 0.297 372 G C -2.936 171.648 174.900 -0.527 0.000 1.313 372 G CA -0.797 43.710 45.100 -0.988 0.000 0.830 372 G HN 0.378 nan 8.290 nan 0.000 0.506 373 P HA 0.748 nan 4.420 nan 0.000 0.281 373 P C -1.393 175.675 177.300 -0.386 0.000 1.264 373 P CA -0.434 62.590 63.100 -0.126 0.000 0.824 373 P CB 1.264 33.098 31.700 0.224 0.000 1.092 374 F N -1.146 118.834 119.950 0.050 0.000 2.579 374 F HA 0.368 4.895 4.527 -0.001 0.000 0.324 374 F C 0.115 175.959 175.800 0.074 0.000 1.058 374 F CA -1.076 56.966 58.000 0.070 0.000 0.944 374 F CB 1.848 40.922 39.000 0.123 0.000 1.245 374 F HN -0.086 nan 8.300 nan 0.000 0.477 375 V N 1.668 121.728 119.914 0.243 0.000 2.348 375 V HA 0.393 4.513 4.120 -0.001 0.000 0.270 375 V C -0.476 175.683 176.094 0.109 0.000 1.037 375 V CA -0.172 62.214 62.300 0.143 0.000 0.872 375 V CB 0.901 32.781 31.823 0.094 0.000 1.002 375 V HN 0.773 nan 8.190 nan 0.000 0.464 376 T N 6.823 121.430 114.554 0.088 0.000 2.840 376 T HA 0.579 4.928 4.350 -0.001 0.000 0.287 376 T C -0.348 174.372 174.700 0.034 0.000 0.991 376 T CA -0.384 61.736 62.100 0.034 0.000 0.964 376 T CB 1.100 69.978 68.868 0.018 0.000 0.954 376 T HN 0.295 nan 8.240 nan 0.000 0.438 377 L N 2.651 123.883 121.223 0.015 0.000 2.379 377 L HA 0.434 4.773 4.340 -0.001 0.000 0.269 377 L C 0.163 177.040 176.870 0.012 0.000 1.084 377 L CA -0.641 54.209 54.840 0.017 0.000 0.802 377 L CB 0.583 42.648 42.059 0.010 0.000 1.175 377 L HN 0.698 nan 8.230 nan 0.000 0.448 378 D N 1.546 121.956 120.400 0.016 0.000 2.907 378 D HA -0.207 4.433 4.640 -0.001 0.000 0.226 378 D C 1.108 177.420 176.300 0.019 0.000 1.141 378 D CA 0.728 54.736 54.000 0.013 0.000 0.779 378 D CB -0.741 40.060 40.800 0.001 0.000 1.095 378 D HN 0.616 nan 8.370 nan 0.000 0.430 379 M N -0.437 119.182 119.600 0.031 0.000 2.202 379 M HA -0.195 4.285 4.480 -0.001 0.000 0.262 379 M C 1.981 178.309 176.300 0.046 0.000 1.063 379 M CA 1.604 56.929 55.300 0.041 0.000 1.097 379 M CB -0.094 32.539 32.600 0.055 0.000 1.382 379 M HN -0.036 nan 8.290 nan 0.000 0.413 380 E N 0.658 120.882 120.200 0.039 0.000 2.106 380 E HA -0.163 4.187 4.350 -0.001 0.000 0.192 380 E C 1.454 178.073 176.600 0.031 0.000 0.984 380 E CA 1.086 57.509 56.400 0.038 0.000 0.806 380 E CB -0.186 29.532 29.700 0.029 0.000 0.750 380 E HN 0.376 nan 8.360 nan 0.000 0.458 381 D N -0.573 119.838 120.400 0.019 0.000 2.228 381 D HA -0.162 4.478 4.640 -0.001 0.000 0.203 381 D C 1.465 177.777 176.300 0.019 0.000 0.988 381 D CA 0.802 54.807 54.000 0.008 0.000 0.864 381 D CB -0.388 40.408 40.800 -0.006 0.000 0.928 381 D HN 0.293 nan 8.370 nan 0.000 0.469 382 c N 0.662 119.285 118.600 0.037 0.000 2.437 382 c HA 0.160 4.729 4.570 -0.001 0.000 0.283 382 c C 1.655 175.804 174.090 0.098 0.000 1.424 382 c CA -0.178 56.186 56.329 0.059 0.000 1.782 382 c CB -1.249 41.309 42.510 0.079 0.000 1.833 382 c HN 0.232 nan 8.230 nan 0.000 0.532 383 G N -0.922 107.936 108.800 0.097 0.000 2.380 383 G HA2 0.385 4.345 3.960 -0.001 0.000 0.262 383 G HA3 0.385 4.345 3.960 -0.001 0.000 0.262 383 G C -0.753 174.240 174.900 0.155 0.000 1.243 383 G CA -0.041 45.140 45.100 0.135 0.000 0.865 383 G HN 0.454 nan 8.290 nan 0.000 0.513 384 Y N 2.306 122.661 120.300 0.092 0.000 2.301 384 Y HA 0.365 4.915 4.550 -0.001 0.000 0.328 384 Y C 0.548 176.496 175.900 0.079 0.000 1.242 384 Y CA -0.073 58.087 58.100 0.100 0.000 1.323 384 Y CB 1.003 39.570 38.460 0.178 0.000 1.266 384 Y HN 0.658 nan 8.280 nan 0.000 0.527 385 N N 0.000 118.299 118.700 -0.668 0.000 1.763 385 N HA 0.000 4.740 4.740 -0.001 0.000 0.220 385 N CA 0.000 52.820 53.050 -0.383 0.000 0.885 385 N CB 0.000 38.335 38.487 -0.253 0.000 1.341 385 N HN 0.000 nan 8.380 nan 0.000 0.667