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 1mo5_1_A DATA FIRST_RESID 1 DATA SEQUENCE MTQTPDREKA LELAVAQIEK SYGKGSVMRL GDEARQPISV IPTGSIALDV DATA SEQUENCE ALGIGGLPRG RVIEIYGPES SGKTTVALHA VANAQAAGGV AAFIDAEHAL DATA SEQUENCE DPDYAKKLGV DTDSLLVSQP DTGEQALEIA DMLIRSGALD IVVIDSVAAL DATA SEQUENCE VPRAELEGEM GDSHVGLQAR LMSQALRKMT GALNNSGTTA IFINQLXXXX DATA SEQUENCE XXXXXXXXTT TGGKALKFYA SVRMDVRRVE TLKDGTNAVG NRTRVKVVKN DATA SEQUENCE KCLAPFKQAE FDILYGKGIS REGSLIDMGV DQGLIRKSGA WFTYEGEQLG DATA SEQUENCE QGKENARNFL VENADVADEI EKKIKEKLG 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.302 176.300 0.003 0.000 1.140 1 M CA 0.000 55.302 55.300 0.003 0.000 0.988 1 M CB 0.000 32.602 32.600 0.004 0.000 1.302 2 T N 1.681 116.237 114.554 0.003 0.000 3.406 2 T HA 0.356 4.706 4.350 -0.000 0.000 0.244 2 T C 0.741 175.443 174.700 0.004 0.000 0.949 2 T CA 0.710 62.812 62.100 0.003 0.000 0.926 2 T CB -0.692 68.177 68.868 0.003 0.000 1.089 2 T HN 1.027 nan 8.240 nan 0.000 0.604 3 Q N -0.600 119.203 119.800 0.004 0.000 2.407 3 Q HA 0.684 5.024 4.340 -0.000 0.000 0.214 3 Q C 0.783 176.786 176.000 0.005 0.000 1.043 3 Q CA 0.167 55.973 55.803 0.004 0.000 0.983 3 Q CB 0.723 29.464 28.738 0.005 0.000 1.211 3 Q HN 0.207 nan 8.270 nan 0.000 0.564 4 T N -1.715 112.842 114.554 0.005 0.000 3.908 4 T HA 0.154 4.504 4.350 -0.000 0.000 0.282 4 T C -1.298 173.406 174.700 0.006 0.000 0.854 4 T CA 0.460 62.563 62.100 0.005 0.000 1.194 4 T CB -1.287 67.584 68.868 0.005 0.000 0.975 4 T HN 0.488 nan 8.240 nan 0.000 0.426 5 P HA 0.134 nan 4.420 nan 0.000 0.215 5 P C 0.632 177.936 177.300 0.006 0.000 1.157 5 P CA 1.546 64.650 63.100 0.006 0.000 0.869 5 P CB -0.349 31.354 31.700 0.005 0.000 0.781 6 D N -0.713 119.690 120.400 0.006 0.000 2.411 6 D HA -0.143 4.497 4.640 -0.000 0.000 0.226 6 D C 1.749 178.053 176.300 0.007 0.000 0.988 6 D CA 1.293 55.297 54.000 0.006 0.000 0.938 6 D CB -0.755 40.048 40.800 0.005 0.000 0.883 6 D HN 0.120 nan 8.370 nan 0.000 0.525 7 R N 1.178 121.683 120.500 0.007 0.000 2.048 7 R HA 0.044 4.384 4.340 -0.000 0.000 0.224 7 R C 2.175 178.481 176.300 0.009 0.000 1.163 7 R CA 1.100 57.205 56.100 0.008 0.000 0.956 7 R CB -1.579 28.726 30.300 0.008 0.000 0.849 7 R HN 0.132 nan 8.270 nan 0.000 0.435 8 E N 0.568 120.773 120.200 0.009 0.000 2.273 8 E HA -0.203 4.147 4.350 -0.000 0.000 0.198 8 E C 1.810 178.416 176.600 0.010 0.000 1.002 8 E CA 1.582 57.988 56.400 0.010 0.000 0.828 8 E CB -0.087 29.619 29.700 0.009 0.000 0.747 8 E HN 0.619 nan 8.360 nan 0.000 0.491 9 K N -0.069 120.337 120.400 0.009 0.000 2.137 9 K HA 0.040 4.360 4.320 -0.000 0.000 0.202 9 K C 2.023 178.629 176.600 0.010 0.000 1.052 9 K CA 0.800 57.093 56.287 0.009 0.000 0.961 9 K CB 0.082 32.587 32.500 0.008 0.000 0.741 9 K HN 0.047 nan 8.250 nan 0.000 0.452 10 A N 1.029 123.855 122.820 0.010 0.000 1.897 10 A HA -0.105 4.215 4.320 -0.000 0.000 0.215 10 A C 1.953 179.545 177.584 0.013 0.000 1.181 10 A CA 0.947 52.990 52.037 0.011 0.000 0.620 10 A CB -0.542 18.464 19.000 0.010 0.000 0.821 10 A HN 0.339 nan 8.150 nan 0.000 0.443 11 L N -0.042 121.189 121.223 0.013 0.000 2.187 11 L HA -0.152 4.188 4.340 -0.000 0.000 0.213 11 L C 2.036 178.916 176.870 0.017 0.000 1.100 11 L CA 2.488 57.338 54.840 0.016 0.000 0.765 11 L CB -0.506 41.562 42.059 0.015 0.000 0.904 11 L HN 0.480 nan 8.230 nan 0.000 0.437 12 E N -0.400 119.809 120.200 0.015 0.000 2.017 12 E HA -0.211 4.139 4.350 -0.000 0.000 0.193 12 E C 2.051 178.661 176.600 0.016 0.000 0.997 12 E CA 1.932 58.341 56.400 0.015 0.000 0.804 12 E CB -0.369 29.339 29.700 0.012 0.000 0.757 12 E HN 0.516 nan 8.360 nan 0.000 0.448 13 L N 0.219 121.450 121.223 0.015 0.000 2.131 13 L HA -0.156 4.184 4.340 -0.000 0.000 0.210 13 L C 2.233 179.115 176.870 0.020 0.000 1.092 13 L CA 1.269 56.118 54.840 0.015 0.000 0.759 13 L CB -0.649 41.417 42.059 0.012 0.000 0.903 13 L HN 0.165 nan 8.230 nan 0.000 0.435 14 A N 0.009 122.842 122.820 0.022 0.000 1.827 14 A HA -0.183 4.137 4.320 -0.000 0.000 0.215 14 A C 2.350 179.956 177.584 0.037 0.000 1.212 14 A CA 2.111 54.166 52.037 0.029 0.000 0.624 14 A CB -1.192 17.824 19.000 0.027 0.000 0.853 14 A HN 0.086 nan 8.150 nan 0.000 0.450 15 V N 0.148 120.082 119.914 0.034 0.000 2.233 15 V HA -0.377 3.742 4.120 -0.000 0.000 0.252 15 V C 3.084 179.201 176.094 0.039 0.000 1.063 15 V CA 2.639 64.962 62.300 0.039 0.000 1.032 15 V CB -1.589 30.252 31.823 0.030 0.000 0.645 15 V HN 0.725 nan 8.190 nan 0.000 0.446 16 A N -0.933 121.903 122.820 0.028 0.000 1.915 16 A HA -0.383 3.937 4.320 -0.000 0.000 0.220 16 A C 2.122 179.719 177.584 0.021 0.000 1.198 16 A CA 2.632 54.682 52.037 0.021 0.000 0.647 16 A CB -0.632 18.377 19.000 0.015 0.000 0.825 16 A HN 0.713 nan 8.150 nan 0.000 0.456 17 Q N -1.108 118.706 119.800 0.024 0.000 2.378 17 Q HA 0.104 4.444 4.340 -0.000 0.000 0.205 17 Q C 1.919 177.939 176.000 0.034 0.000 0.954 17 Q CA 0.748 56.561 55.803 0.018 0.000 0.901 17 Q CB -0.116 28.633 28.738 0.017 0.000 0.981 17 Q HN 0.793 nan 8.270 nan 0.000 0.483 18 I N 0.572 121.186 120.570 0.074 0.000 2.235 18 I HA -0.215 3.955 4.170 -0.000 0.000 0.241 18 I C 1.968 178.172 176.117 0.144 0.000 1.085 18 I CA 1.112 62.507 61.300 0.159 0.000 1.378 18 I CB -0.154 37.934 38.000 0.145 0.000 1.076 18 I HN 0.165 nan 8.210 nan 0.000 0.415 19 E N 1.225 121.477 120.200 0.086 0.000 2.085 19 E HA -0.250 4.100 4.350 -0.000 0.000 0.194 19 E C 2.027 178.639 176.600 0.021 0.000 0.994 19 E CA 1.214 57.652 56.400 0.064 0.000 0.801 19 E CB -0.063 29.662 29.700 0.042 0.000 0.743 19 E HN 0.375 nan 8.360 nan 0.000 0.453 20 K N 0.093 120.490 120.400 -0.005 0.000 2.360 20 K HA -0.108 4.211 4.320 -0.000 0.000 0.201 20 K C 1.797 178.342 176.600 -0.092 0.000 1.046 20 K CA 1.458 57.723 56.287 -0.037 0.000 0.940 20 K CB 0.092 32.571 32.500 -0.034 0.000 0.748 20 K HN 0.112 nan 8.250 nan 0.000 0.465 21 S N -1.986 113.614 115.700 -0.166 0.000 2.649 21 S HA 0.113 4.582 4.470 -0.000 0.000 0.246 21 S C 0.943 175.239 174.600 -0.507 0.000 1.057 21 S CA -0.542 57.442 58.200 -0.359 0.000 1.051 21 S CB 0.115 63.005 63.200 -0.517 0.000 1.018 21 S HN 0.162 nan 8.310 nan 0.000 0.569 22 Y N 2.214 122.513 120.300 -0.002 0.000 2.426 22 Y HA 0.576 5.126 4.550 -0.000 0.000 0.249 22 Y C 1.305 177.204 175.900 -0.002 0.000 1.103 22 Y CA -0.030 58.068 58.100 -0.004 0.000 1.256 22 Y CB 1.067 39.525 38.460 -0.004 0.000 1.208 22 Y HN 0.543 nan 8.280 nan 0.000 0.519 23 G N 0.092 108.956 108.800 0.108 0.000 2.355 23 G HA2 -0.091 3.869 3.960 -0.000 0.000 0.619 23 G HA3 -0.091 3.869 3.960 -0.000 0.000 0.619 23 G C -0.018 174.918 174.900 0.061 0.000 1.337 23 G CA -0.785 44.358 45.100 0.071 0.000 0.993 23 G HN -0.019 nan 8.290 nan 0.000 0.599 24 K N -0.343 120.082 120.400 0.041 0.000 2.400 24 K HA 0.158 4.478 4.320 -0.000 0.000 0.194 24 K C 1.986 178.605 176.600 0.031 0.000 1.033 24 K CA 0.762 57.069 56.287 0.033 0.000 1.021 24 K CB 0.442 32.955 32.500 0.023 0.000 0.808 24 K HN 0.630 nan 8.250 nan 0.000 0.505 25 G N -0.044 108.774 108.800 0.031 0.000 3.393 25 G HA2 -0.022 3.937 3.960 -0.000 0.000 0.255 25 G HA3 -0.022 3.937 3.960 -0.000 0.000 0.255 25 G C 0.950 175.862 174.900 0.020 0.000 1.097 25 G CA -0.240 44.871 45.100 0.019 0.000 0.780 25 G HN 0.024 nan 8.290 nan 0.000 0.540 26 S N -0.444 115.280 115.700 0.041 0.000 2.399 26 S HA 0.006 4.476 4.470 -0.000 0.000 0.231 26 S C 0.845 175.458 174.600 0.022 0.000 1.022 26 S CA 0.742 58.965 58.200 0.038 0.000 0.983 26 S CB 0.061 63.314 63.200 0.089 0.000 0.803 26 S HN 0.190 nan 8.310 nan 0.000 0.480 27 V N 0.856 120.787 119.914 0.029 0.000 2.841 27 V HA 0.662 4.782 4.120 -0.000 0.000 0.310 27 V C -0.525 175.583 176.094 0.023 0.000 1.090 27 V CA -0.710 61.605 62.300 0.025 0.000 0.930 27 V CB 1.820 33.662 31.823 0.031 0.000 1.014 27 V HN 0.204 nan 8.190 nan 0.000 0.425 28 M N 2.599 122.213 119.600 0.024 0.000 2.880 28 M HA 0.602 5.082 4.480 -0.000 0.000 0.269 28 M C -1.342 174.976 176.300 0.031 0.000 1.248 28 M CA -0.742 54.571 55.300 0.023 0.000 0.821 28 M CB 3.024 35.632 32.600 0.014 0.000 1.650 28 M HN 0.512 nan 8.290 nan 0.000 0.479 29 R N 0.741 121.260 120.500 0.031 0.000 2.637 29 R HA 0.533 4.873 4.340 -0.000 0.000 0.291 29 R C 0.413 176.739 176.300 0.044 0.000 0.963 29 R CA -0.622 55.500 56.100 0.038 0.000 0.901 29 R CB 1.632 31.950 30.300 0.030 0.000 1.160 29 R HN 0.686 nan 8.270 nan 0.000 0.457 30 L N 1.152 122.412 121.223 0.061 0.000 2.187 30 L HA -0.144 4.195 4.340 -0.000 0.000 0.213 30 L C 2.061 178.962 176.870 0.051 0.000 1.100 30 L CA 1.744 56.629 54.840 0.074 0.000 0.765 30 L CB -0.330 41.789 42.059 0.101 0.000 0.904 30 L HN 0.897 nan 8.230 nan 0.000 0.437 31 G N -1.646 107.178 108.800 0.040 0.000 2.623 31 G HA2 -0.086 3.874 3.960 -0.000 0.000 0.214 31 G HA3 -0.086 3.874 3.960 -0.000 0.000 0.214 31 G C 0.386 175.301 174.900 0.025 0.000 1.138 31 G CA -0.264 44.855 45.100 0.031 0.000 0.794 31 G HN 0.199 nan 8.290 nan 0.000 0.535 32 D N 1.078 121.492 120.400 0.024 0.000 2.571 32 D HA 0.065 4.705 4.640 -0.000 0.000 0.231 32 D C 0.611 176.921 176.300 0.016 0.000 1.133 32 D CA 0.479 54.490 54.000 0.019 0.000 0.862 32 D CB 0.908 41.718 40.800 0.018 0.000 1.179 32 D HN 0.229 nan 8.370 nan 0.000 0.474 33 E N 0.395 120.604 120.200 0.015 0.000 2.390 33 E HA 0.347 4.696 4.350 -0.000 0.000 0.261 33 E C -0.827 175.780 176.600 0.011 0.000 1.076 33 E CA -0.600 55.808 56.400 0.013 0.000 0.905 33 E CB 0.723 30.431 29.700 0.012 0.000 0.984 33 E HN 0.394 nan 8.360 nan 0.000 0.427 34 A N 4.112 126.938 122.820 0.009 0.000 2.388 34 A HA 0.382 4.702 4.320 -0.000 0.000 0.257 34 A C -0.098 177.490 177.584 0.007 0.000 1.095 34 A CA -0.272 51.769 52.037 0.007 0.000 0.791 34 A CB 0.166 19.169 19.000 0.005 0.000 1.029 34 A HN 0.748 nan 8.150 nan 0.000 0.489 35 R N 1.528 122.032 120.500 0.006 0.000 2.615 35 R HA 0.481 4.821 4.340 -0.000 0.000 0.270 35 R C -0.774 175.529 176.300 0.006 0.000 1.081 35 R CA -0.210 55.894 56.100 0.007 0.000 1.154 35 R CB 0.518 30.822 30.300 0.007 0.000 1.063 35 R HN 0.674 nan 8.270 nan 0.000 0.519 36 Q N 1.224 121.028 119.800 0.006 0.000 2.269 36 Q HA 0.345 4.685 4.340 -0.000 0.000 0.263 36 Q C -2.380 173.623 176.000 0.005 0.000 0.983 36 Q CA -1.949 53.857 55.803 0.005 0.000 0.777 36 Q CB 2.448 31.189 28.738 0.005 0.000 1.273 36 Q HN 0.639 nan 8.270 nan 0.000 0.440 37 P HA 0.315 nan 4.420 nan 0.000 0.279 37 P C 0.276 177.579 177.300 0.004 0.000 1.276 37 P CA -0.536 62.568 63.100 0.006 0.000 0.801 37 P CB 0.866 32.570 31.700 0.007 0.000 1.127 38 I N -1.830 118.742 120.570 0.004 0.000 2.206 38 I HA -0.054 4.116 4.170 -0.000 0.000 0.239 38 I C 0.964 177.082 176.117 0.002 0.000 1.078 38 I CA 1.239 62.541 61.300 0.003 0.000 1.367 38 I CB -1.114 36.888 38.000 0.003 0.000 1.078 38 I HN 0.100 nan 8.210 nan 0.000 0.413 39 S N 0.595 116.297 115.700 0.003 0.000 2.585 39 S HA 0.682 5.152 4.470 -0.000 0.000 0.277 39 S C -0.419 174.183 174.600 0.003 0.000 1.241 39 S CA -0.426 57.776 58.200 0.002 0.000 1.041 39 S CB 1.787 64.989 63.200 0.004 0.000 0.987 39 S HN 0.045 nan 8.310 nan 0.000 0.512 40 V N 3.464 123.378 119.914 0.001 0.000 2.871 40 V HA 0.214 4.334 4.120 -0.000 0.000 0.283 40 V C -1.140 174.952 176.094 -0.003 0.000 1.422 40 V CA -0.481 61.819 62.300 0.000 0.000 0.943 40 V CB 1.690 33.511 31.823 -0.002 0.000 1.125 40 V HN 0.821 nan 8.190 nan 0.000 0.440 41 I N 6.843 127.412 120.570 -0.002 0.000 2.308 41 I HA 0.269 4.439 4.170 -0.000 0.000 0.293 41 I C -2.186 173.924 176.117 -0.013 0.000 1.078 41 I CA -1.597 59.700 61.300 -0.005 0.000 1.292 41 I CB 1.308 39.308 38.000 0.001 0.000 1.423 41 I HN 0.381 nan 8.210 nan 0.000 0.493 42 P HA -0.042 nan 4.420 nan 0.000 0.265 42 P C 0.878 178.147 177.300 -0.051 0.000 1.187 42 P CA 0.176 63.252 63.100 -0.040 0.000 0.766 42 P CB 0.518 32.192 31.700 -0.044 0.000 0.820 43 T N -0.782 113.724 114.554 -0.081 0.000 3.081 43 T HA 0.223 4.573 4.350 -0.000 0.000 0.255 43 T C 1.331 175.896 174.700 -0.225 0.000 1.113 43 T CA 0.568 62.603 62.100 -0.109 0.000 1.082 43 T CB -0.632 68.167 68.868 -0.115 0.000 0.939 43 T HN 0.634 nan 8.240 nan 0.000 0.506 44 G N 0.298 108.954 108.800 -0.240 0.000 2.159 44 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.227 44 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.227 44 G C 0.166 174.815 174.900 -0.419 0.000 0.986 44 G CA 0.086 44.971 45.100 -0.358 0.000 0.651 44 G HN 1.054 nan 8.290 nan 0.000 0.523 45 S N -0.065 115.418 115.700 -0.361 0.000 2.383 45 S HA 0.443 4.913 4.470 -0.000 0.000 0.196 45 S C 1.189 175.692 174.600 -0.162 0.000 1.364 45 S CA 0.328 58.328 58.200 -0.333 0.000 1.212 45 S CB 0.264 63.084 63.200 -0.632 0.000 1.171 45 S HN 1.374 nan 8.310 nan 0.000 0.456 46 I N 5.176 125.679 120.570 -0.111 0.000 2.285 46 I HA -0.238 3.932 4.170 -0.000 0.000 0.253 46 I C 2.032 178.136 176.117 -0.021 0.000 1.104 46 I CA 2.614 63.879 61.300 -0.059 0.000 1.372 46 I CB -0.368 37.601 38.000 -0.051 0.000 1.057 46 I HN 0.715 nan 8.210 nan 0.000 0.431 47 A N 0.144 122.968 122.820 0.005 0.000 1.855 47 A HA -0.160 4.160 4.320 -0.000 0.000 0.215 47 A C 2.220 179.847 177.584 0.073 0.000 1.191 47 A CA 1.910 53.981 52.037 0.057 0.000 0.613 47 A CB -1.123 17.949 19.000 0.119 0.000 0.829 47 A HN 0.550 nan 8.150 nan 0.000 0.442 48 L N -0.125 121.159 121.223 0.102 0.000 2.217 48 L HA -0.074 4.266 4.340 -0.000 0.000 0.211 48 L C 1.445 178.337 176.870 0.036 0.000 1.107 48 L CA 2.137 57.042 54.840 0.107 0.000 0.783 48 L CB -0.570 41.593 42.059 0.173 0.000 0.919 48 L HN 0.332 nan 8.230 nan 0.000 0.442 49 D N -0.670 119.730 120.400 -0.001 0.000 2.144 49 D HA -0.142 4.498 4.640 -0.000 0.000 0.200 49 D C 1.779 178.079 176.300 0.001 0.000 0.978 49 D CA 1.486 55.479 54.000 -0.011 0.000 0.833 49 D CB 0.062 40.843 40.800 -0.031 0.000 0.961 49 D HN 0.305 nan 8.370 nan 0.000 0.470 50 V N 0.280 120.198 119.914 0.007 0.000 3.415 50 V HA 0.271 4.391 4.120 -0.000 0.000 0.325 50 V C 1.118 177.222 176.094 0.018 0.000 1.313 50 V CA 0.618 62.924 62.300 0.011 0.000 1.228 50 V CB -0.145 31.685 31.823 0.010 0.000 1.131 50 V HN 0.131 nan 8.190 nan 0.000 0.433 51 A N -0.892 121.941 122.820 0.022 0.000 2.312 51 A HA 0.393 4.713 4.320 -0.000 0.000 0.215 51 A C 1.510 179.102 177.584 0.014 0.000 1.256 51 A CA 0.088 52.140 52.037 0.024 0.000 0.966 51 A CB 0.190 19.212 19.000 0.037 0.000 1.053 51 A HN 0.474 nan 8.150 nan 0.000 0.510 52 L N -1.140 120.090 121.223 0.011 0.000 2.529 52 L HA 0.246 4.585 4.340 -0.000 0.000 0.223 52 L C 2.033 178.902 176.870 -0.002 0.000 1.113 52 L CA 0.873 55.714 54.840 0.002 0.000 0.861 52 L CB 0.170 42.232 42.059 0.006 0.000 1.012 52 L HN 0.563 nan 8.230 nan 0.000 0.461 53 G N 1.632 110.433 108.800 0.002 0.000 3.444 53 G HA2 -0.406 3.554 3.960 -0.000 0.000 0.222 53 G HA3 -0.406 3.554 3.960 -0.000 0.000 0.222 53 G C 0.978 175.879 174.900 0.002 0.000 1.358 53 G CA 0.516 45.617 45.100 0.002 0.000 0.880 53 G HN 0.427 nan 8.290 nan 0.000 0.555 54 I N 0.475 121.045 120.570 0.000 0.000 3.334 54 I HA 0.441 4.611 4.170 -0.000 0.000 0.282 54 I C 1.634 177.750 176.117 -0.001 0.000 1.313 54 I CA 0.922 62.223 61.300 0.001 0.000 1.396 54 I CB -0.805 37.197 38.000 0.002 0.000 1.054 54 I HN 1.718 nan 8.210 nan 0.000 0.495 55 G N 1.054 109.853 108.800 -0.002 0.000 2.272 55 G HA2 0.087 4.047 3.960 -0.000 0.000 0.280 55 G HA3 0.087 4.047 3.960 -0.000 0.000 0.280 55 G C 0.320 175.214 174.900 -0.011 0.000 1.067 55 G CA 0.037 45.133 45.100 -0.006 0.000 0.902 55 G HN 1.466 nan 8.290 nan 0.000 0.500 56 G N -1.763 107.032 108.800 -0.008 0.000 2.369 56 G HA2 0.394 4.354 3.960 -0.000 0.000 0.295 56 G HA3 0.394 4.354 3.960 -0.000 0.000 0.295 56 G C -0.423 174.476 174.900 -0.002 0.000 1.298 56 G CA -0.544 44.550 45.100 -0.011 0.000 0.940 56 G HN 0.977 nan 8.290 nan 0.000 0.536 57 L N 1.999 123.223 121.223 0.001 0.000 2.397 57 L HA 0.404 4.744 4.340 -0.000 0.000 0.271 57 L C -1.561 175.315 176.870 0.011 0.000 1.148 57 L CA -1.519 53.327 54.840 0.010 0.000 0.825 57 L CB 1.239 43.307 42.059 0.015 0.000 1.117 57 L HN 0.378 nan 8.230 nan 0.000 0.456 58 P HA 0.221 nan 4.420 nan 0.000 0.287 58 P C -1.011 176.301 177.300 0.021 0.000 1.281 58 P CA -0.520 62.590 63.100 0.017 0.000 0.781 58 P CB 0.884 32.596 31.700 0.020 0.000 0.903 59 R N 1.617 122.128 120.500 0.018 0.000 2.679 59 R HA 0.391 4.731 4.340 -0.000 0.000 0.269 59 R C 1.373 177.688 176.300 0.025 0.000 1.076 59 R CA 0.396 56.508 56.100 0.019 0.000 1.160 59 R CB -0.246 30.063 30.300 0.014 0.000 1.054 59 R HN 0.784 nan 8.270 nan 0.000 0.507 60 G N 0.641 109.458 108.800 0.028 0.000 2.189 60 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.267 60 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.267 60 G C 0.188 175.117 174.900 0.049 0.000 0.975 60 G CA 0.294 45.416 45.100 0.036 0.000 0.644 60 G HN 0.427 nan 8.290 nan 0.000 0.537 61 R N -0.858 119.674 120.500 0.053 0.000 2.893 61 R HA 0.764 5.104 4.340 -0.000 0.000 0.245 61 R C -0.297 176.057 176.300 0.090 0.000 1.192 61 R CA -0.504 55.638 56.100 0.070 0.000 1.077 61 R CB 1.267 31.602 30.300 0.058 0.000 1.253 61 R HN 0.496 nan 8.270 nan 0.000 0.505 62 V N 1.959 121.945 119.914 0.119 0.000 2.448 62 V HA 0.455 4.575 4.120 -0.000 0.000 0.295 62 V C -0.916 175.271 176.094 0.154 0.000 1.025 62 V CA -0.701 61.700 62.300 0.168 0.000 0.859 62 V CB 1.416 33.373 31.823 0.223 0.000 0.988 62 V HN 0.453 nan 8.190 nan 0.000 0.431 63 I N 5.540 126.204 120.570 0.158 0.000 2.562 63 I HA 0.576 4.746 4.170 -0.000 0.000 0.301 63 I C -0.075 176.154 176.117 0.186 0.000 1.003 63 I CA -0.115 61.264 61.300 0.132 0.000 1.127 63 I CB 1.891 39.943 38.000 0.086 0.000 1.304 63 I HN 0.733 nan 8.210 nan 0.000 0.446 64 E N 5.942 126.239 120.200 0.162 0.000 2.218 64 E HA 0.578 4.928 4.350 -0.000 0.000 0.263 64 E C -1.615 175.090 176.600 0.175 0.000 0.879 64 E CA -0.477 56.041 56.400 0.198 0.000 0.762 64 E CB 1.340 31.151 29.700 0.185 0.000 1.166 64 E HN 0.478 nan 8.360 nan 0.000 0.415 65 I N 5.414 126.084 120.570 0.166 0.000 2.389 65 I HA 0.386 4.556 4.170 -0.000 0.000 0.288 65 I C -0.832 175.382 176.117 0.161 0.000 0.999 65 I CA -1.064 60.295 61.300 0.098 0.000 1.129 65 I CB 0.708 38.754 38.000 0.077 0.000 1.288 65 I HN 0.487 nan 8.210 nan 0.000 0.444 66 Y N 3.802 124.133 120.300 0.051 0.000 2.581 66 Y HA 0.982 5.532 4.550 -0.000 0.000 0.345 66 Y C -0.246 175.675 175.900 0.035 0.000 1.036 66 Y CA -1.163 56.962 58.100 0.041 0.000 1.042 66 Y CB 1.988 40.464 38.460 0.027 0.000 1.289 66 Y HN 0.781 nan 8.280 nan 0.000 0.471 67 G N 0.788 109.728 108.800 0.234 0.000 2.350 67 G HA2 0.351 4.311 3.960 -0.000 0.000 0.304 67 G HA3 0.351 4.311 3.960 -0.000 0.000 0.304 67 G C -3.476 171.484 174.900 0.101 0.000 1.421 67 G CA -1.246 43.926 45.100 0.121 0.000 0.934 67 G HN 0.549 nan 8.290 nan 0.000 0.632 68 P HA 0.081 nan 4.420 nan 0.000 0.271 68 P C -0.040 177.289 177.300 0.047 0.000 1.212 68 P CA 0.243 63.374 63.100 0.052 0.000 0.788 68 P CB 0.447 32.167 31.700 0.034 0.000 0.865 69 E N 0.828 121.052 120.200 0.040 0.000 2.290 69 E HA 0.160 4.510 4.350 -0.000 0.000 0.277 69 E C -0.412 176.206 176.600 0.031 0.000 1.035 69 E CA 0.032 56.454 56.400 0.037 0.000 0.873 69 E CB -0.230 29.488 29.700 0.030 0.000 1.029 69 E HN 0.404 nan 8.360 nan 0.000 0.419 70 S N 1.988 117.709 115.700 0.035 0.000 3.807 70 S HA -0.144 4.325 4.470 -0.000 0.000 0.304 70 S C 0.603 175.222 174.600 0.032 0.000 1.152 70 S CA 0.601 58.818 58.200 0.029 0.000 0.852 70 S CB -1.652 61.557 63.200 0.015 0.000 0.924 70 S HN 0.573 nan 8.310 nan 0.000 0.545 71 S N 0.179 115.903 115.700 0.040 0.000 2.324 71 S HA 0.453 4.923 4.470 -0.000 0.000 0.210 71 S C 1.896 176.530 174.600 0.057 0.000 1.027 71 S CA 0.693 58.911 58.200 0.031 0.000 0.945 71 S CB 0.115 63.327 63.200 0.020 0.000 0.908 71 S HN 1.282 nan 8.310 nan 0.000 0.496 72 G N -0.048 108.805 108.800 0.088 0.000 4.378 72 G HA2 0.009 3.969 3.960 -0.000 0.000 0.214 72 G HA3 0.009 3.969 3.960 -0.000 0.000 0.214 72 G C 0.702 175.702 174.900 0.167 0.000 0.740 72 G CA 0.115 45.305 45.100 0.151 0.000 0.826 72 G HN 0.233 nan 8.290 nan 0.000 0.549 73 K N 1.150 121.624 120.400 0.124 0.000 2.013 73 K HA -0.136 4.184 4.320 -0.000 0.000 0.225 73 K C 2.461 179.145 176.600 0.140 0.000 1.056 73 K CA 2.572 58.932 56.287 0.121 0.000 0.971 73 K CB -1.077 31.482 32.500 0.097 0.000 0.731 73 K HN 0.243 nan 8.250 nan 0.000 0.450 74 T N 0.476 115.118 114.554 0.147 0.000 2.760 74 T HA -0.193 4.157 4.350 -0.000 0.000 0.269 74 T C 1.863 176.659 174.700 0.161 0.000 1.047 74 T CA 1.983 64.186 62.100 0.171 0.000 1.139 74 T CB -0.579 68.403 68.868 0.190 0.000 0.855 74 T HN 0.353 nan 8.240 nan 0.000 0.471 75 T N 1.524 116.190 114.554 0.187 0.000 2.732 75 T HA -0.037 4.313 4.350 -0.000 0.000 0.261 75 T C 2.200 177.007 174.700 0.179 0.000 1.040 75 T CA 0.879 63.082 62.100 0.171 0.000 1.145 75 T CB -0.491 68.545 68.868 0.281 0.000 0.866 75 T HN 0.165 nan 8.240 nan 0.000 0.427 76 V N 1.656 121.691 119.914 0.202 0.000 2.568 76 V HA -0.180 3.940 4.120 -0.000 0.000 0.253 76 V C 2.690 178.858 176.094 0.124 0.000 1.072 76 V CA 1.708 64.104 62.300 0.161 0.000 1.084 76 V CB -1.055 30.867 31.823 0.166 0.000 0.676 76 V HN 0.524 nan 8.190 nan 0.000 0.469 77 A N -0.500 122.389 122.820 0.115 0.000 1.878 77 A HA 0.014 4.334 4.320 -0.000 0.000 0.213 77 A C 2.136 179.766 177.584 0.075 0.000 1.192 77 A CA 1.028 53.123 52.037 0.098 0.000 0.619 77 A CB -0.404 18.667 19.000 0.118 0.000 0.837 77 A HN 0.450 nan 8.150 nan 0.000 0.446 78 L N -0.878 120.366 121.223 0.036 0.000 2.127 78 L HA -0.220 4.120 4.340 -0.000 0.000 0.211 78 L C 2.672 179.464 176.870 -0.131 0.000 1.089 78 L CA 1.215 56.009 54.840 -0.077 0.000 0.757 78 L CB -0.690 41.250 42.059 -0.199 0.000 0.899 78 L HN 0.472 nan 8.230 nan 0.000 0.434 79 H N -0.236 118.788 119.070 -0.076 0.000 2.270 79 H HA -0.110 4.446 4.556 -0.000 0.000 0.299 79 H C 2.302 177.589 175.328 -0.068 0.000 1.077 79 H CA 1.566 57.556 56.048 -0.097 0.000 1.294 79 H CB -0.205 29.486 29.762 -0.119 0.000 1.371 79 H HN 0.342 nan 8.280 nan 0.000 0.491 80 A N 0.735 123.610 122.820 0.091 0.000 1.971 80 A HA -0.192 4.128 4.320 -0.000 0.000 0.222 80 A C 2.879 180.476 177.584 0.022 0.000 1.182 80 A CA 2.139 54.200 52.037 0.041 0.000 0.649 80 A CB -1.020 18.002 19.000 0.037 0.000 0.818 80 A HN 0.237 nan 8.150 nan 0.000 0.458 81 V N -0.419 119.504 119.914 0.015 0.000 2.261 81 V HA -0.241 3.879 4.120 -0.000 0.000 0.246 81 V C 3.067 179.148 176.094 -0.022 0.000 1.047 81 V CA 1.991 64.290 62.300 -0.002 0.000 1.015 81 V CB -1.369 30.449 31.823 -0.007 0.000 0.642 81 V HN 0.650 nan 8.190 nan 0.000 0.446 82 A N 0.172 122.966 122.820 -0.043 0.000 1.948 82 A HA -0.268 4.051 4.320 -0.000 0.000 0.220 82 A C 2.117 179.689 177.584 -0.020 0.000 1.177 82 A CA 2.229 54.238 52.037 -0.047 0.000 0.636 82 A CB -0.697 18.264 19.000 -0.066 0.000 0.815 82 A HN 0.651 nan 8.150 nan 0.000 0.449 83 N N 0.079 118.777 118.700 -0.003 0.000 2.051 83 N HA -0.115 4.625 4.740 -0.000 0.000 0.192 83 N C 2.099 177.603 175.510 -0.009 0.000 1.049 83 N CA 1.453 54.499 53.050 -0.006 0.000 0.845 83 N CB -0.511 37.973 38.487 -0.005 0.000 1.031 83 N HN 0.426 nan 8.380 nan 0.000 0.425 84 A N 1.287 124.104 122.820 -0.006 0.000 2.009 84 A HA -0.272 4.048 4.320 -0.000 0.000 0.222 84 A C 2.169 179.747 177.584 -0.009 0.000 1.175 84 A CA 1.803 53.837 52.037 -0.005 0.000 0.651 84 A CB -0.750 18.249 19.000 -0.001 0.000 0.815 84 A HN 0.448 nan 8.150 nan 0.000 0.459 85 Q N -1.123 118.669 119.800 -0.013 0.000 2.062 85 Q HA 0.068 4.408 4.340 -0.000 0.000 0.196 85 Q C 2.072 178.061 176.000 -0.018 0.000 0.967 85 Q CA 1.127 56.920 55.803 -0.018 0.000 0.832 85 Q CB -0.302 28.419 28.738 -0.027 0.000 0.899 85 Q HN 0.616 nan 8.270 nan 0.000 0.442 86 A N -0.139 122.670 122.820 -0.020 0.000 2.248 86 A HA 0.084 4.404 4.320 -0.000 0.000 0.210 86 A C 1.560 179.135 177.584 -0.015 0.000 1.174 86 A CA 1.131 53.157 52.037 -0.019 0.000 0.750 86 A CB -0.333 18.655 19.000 -0.020 0.000 0.780 86 A HN 0.409 nan 8.150 nan 0.000 0.478 87 A N -1.817 120.996 122.820 -0.013 0.000 2.500 87 A HA 0.479 4.799 4.320 -0.000 0.000 0.267 87 A C 1.508 179.087 177.584 -0.009 0.000 1.290 87 A CA 0.797 52.828 52.037 -0.010 0.000 0.928 87 A CB -0.777 18.217 19.000 -0.009 0.000 1.066 87 A HN 1.719 nan 8.150 nan 0.000 0.516 88 G N -1.195 107.599 108.800 -0.010 0.000 2.148 88 G HA2 -0.071 3.889 3.960 -0.000 0.000 0.254 88 G HA3 -0.071 3.889 3.960 -0.000 0.000 0.254 88 G C 0.680 175.575 174.900 -0.008 0.000 0.981 88 G CA 0.311 45.405 45.100 -0.009 0.000 0.670 88 G HN 1.414 nan 8.290 nan 0.000 0.528 89 G N -1.274 107.522 108.800 -0.008 0.000 2.476 89 G HA2 0.660 4.620 3.960 -0.000 0.000 0.286 89 G HA3 0.660 4.620 3.960 -0.000 0.000 0.286 89 G C -0.028 174.868 174.900 -0.006 0.000 1.177 89 G CA 0.214 45.311 45.100 -0.005 0.000 0.870 89 G HN 1.358 nan 8.290 nan 0.000 0.528 90 V N 0.668 120.580 119.914 -0.003 0.000 2.483 90 V HA 0.851 4.971 4.120 -0.000 0.000 0.295 90 V C 0.102 176.197 176.094 0.002 0.000 1.035 90 V CA -0.169 62.130 62.300 -0.002 0.000 0.896 90 V CB 1.100 32.922 31.823 -0.001 0.000 0.986 90 V HN 1.278 nan 8.190 nan 0.000 0.447 91 A N 5.233 128.056 122.820 0.005 0.000 2.413 91 A HA 1.035 5.354 4.320 -0.000 0.000 0.307 91 A C -0.339 177.264 177.584 0.032 0.000 1.087 91 A CA -0.245 51.802 52.037 0.016 0.000 0.750 91 A CB 1.916 20.929 19.000 0.021 0.000 1.296 91 A HN 2.062 nan 8.150 nan 0.000 0.423 92 A N 0.167 123.013 122.820 0.044 0.000 2.423 92 A HA 0.837 5.157 4.320 -0.000 0.000 0.304 92 A C -1.519 176.144 177.584 0.131 0.000 1.104 92 A CA -0.411 51.666 52.037 0.066 0.000 0.757 92 A CB 1.082 20.096 19.000 0.025 0.000 1.313 92 A HN 1.475 nan 8.150 nan 0.000 0.423 93 F N 1.603 121.530 119.950 -0.038 0.000 2.577 93 F HA 0.568 5.095 4.527 -0.000 0.000 0.344 93 F C -1.171 174.611 175.800 -0.030 0.000 1.145 93 F CA -0.725 57.251 58.000 -0.039 0.000 0.996 93 F CB 1.217 40.202 39.000 -0.025 0.000 1.248 93 F HN 0.314 nan 8.300 nan 0.000 0.447 94 I N 5.320 125.694 120.570 -0.325 0.000 2.278 94 I HA 0.138 4.308 4.170 -0.000 0.000 0.296 94 I C -0.068 175.870 176.117 -0.299 0.000 1.121 94 I CA -0.162 61.006 61.300 -0.220 0.000 1.267 94 I CB 0.080 37.964 38.000 -0.193 0.000 1.447 94 I HN 0.372 nan 8.210 nan 0.000 0.509 95 D N 5.600 125.954 120.400 -0.076 0.000 2.316 95 D HA 0.426 5.066 4.640 -0.000 0.000 0.245 95 D C 0.419 176.727 176.300 0.014 0.000 1.171 95 D CA -0.056 53.958 54.000 0.022 0.000 0.856 95 D CB 1.468 42.441 40.800 0.290 0.000 1.090 95 D HN 0.583 nan 8.370 nan 0.000 0.476 96 A N 4.115 126.880 122.820 -0.091 0.000 2.508 96 A HA 0.128 4.448 4.320 -0.000 0.000 0.250 96 A C 1.258 178.650 177.584 -0.320 0.000 1.208 96 A CA -0.189 51.740 52.037 -0.179 0.000 0.960 96 A CB 0.418 19.354 19.000 -0.107 0.000 1.099 96 A HN 0.507 nan 8.150 nan 0.000 0.542 97 E N -0.533 119.534 120.200 -0.222 0.000 2.434 97 E HA 0.089 4.439 4.350 -0.000 0.000 0.207 97 E C -0.612 175.932 176.600 -0.092 0.000 0.929 97 E CA 0.187 56.488 56.400 -0.165 0.000 1.001 97 E CB -0.116 29.571 29.700 -0.021 0.000 1.016 97 E HN 0.784 nan 8.360 nan 0.000 0.502 98 H N -0.424 118.692 119.070 0.077 0.000 2.839 98 H HA -0.172 4.384 4.556 -0.000 0.000 0.298 98 H C -0.041 175.329 175.328 0.069 0.000 1.224 98 H CA 0.159 56.251 56.048 0.072 0.000 1.144 98 H CB -1.287 28.503 29.762 0.046 0.000 1.372 98 H HN 0.158 nan 8.280 nan 0.000 0.408 99 A N 1.016 123.948 122.820 0.188 0.000 3.129 99 A HA 0.453 4.773 4.320 -0.000 0.000 0.282 99 A C -0.381 177.275 177.584 0.120 0.000 0.948 99 A CA -0.440 51.674 52.037 0.128 0.000 1.027 99 A CB 0.455 19.513 19.000 0.097 0.000 1.123 99 A HN 0.168 nan 8.150 nan 0.000 0.485 100 L N 0.293 121.578 121.223 0.104 0.000 2.329 100 L HA 0.738 5.078 4.340 -0.000 0.000 0.279 100 L C -1.089 175.783 176.870 0.004 0.000 1.014 100 L CA -0.277 54.581 54.840 0.030 0.000 0.814 100 L CB 1.731 43.737 42.059 -0.088 0.000 1.257 100 L HN 0.259 nan 8.230 nan 0.000 0.424 101 D N 5.684 126.092 120.400 0.014 0.000 2.461 101 D HA 0.445 5.085 4.640 -0.000 0.000 0.240 101 D C -2.070 174.240 176.300 0.018 0.000 1.094 101 D CA -2.122 51.892 54.000 0.023 0.000 0.868 101 D CB 1.935 42.760 40.800 0.041 0.000 1.062 101 D HN 0.313 nan 8.370 nan 0.000 0.530 102 P HA -0.102 nan 4.420 nan 0.000 0.216 102 P C 0.753 178.037 177.300 -0.026 0.000 1.150 102 P CA 0.778 63.846 63.100 -0.054 0.000 0.837 102 P CB 0.384 32.049 31.700 -0.058 0.000 0.786 103 D N -1.623 118.782 120.400 0.008 0.000 2.104 103 D HA -0.217 4.423 4.640 -0.000 0.000 0.194 103 D C 1.878 178.214 176.300 0.059 0.000 0.994 103 D CA 1.318 55.331 54.000 0.022 0.000 0.830 103 D CB -0.944 39.873 40.800 0.029 0.000 0.959 103 D HN 0.196 nan 8.370 nan 0.000 0.452 104 Y N 1.889 122.152 120.300 -0.062 0.000 2.089 104 Y HA -0.166 4.384 4.550 -0.000 0.000 0.282 104 Y C 2.381 178.223 175.900 -0.097 0.000 1.139 104 Y CA 1.602 59.662 58.100 -0.067 0.000 1.123 104 Y CB -0.871 37.554 38.460 -0.059 0.000 0.980 104 Y HN -0.046 nan 8.280 nan 0.000 0.493 105 A N 0.614 123.344 122.820 -0.151 0.000 1.915 105 A HA -0.342 3.977 4.320 -0.000 0.000 0.220 105 A C 2.367 179.791 177.584 -0.266 0.000 1.198 105 A CA 3.529 55.382 52.037 -0.307 0.000 0.647 105 A CB -1.543 17.325 19.000 -0.220 0.000 0.825 105 A HN 0.560 nan 8.150 nan 0.000 0.456 106 K N -0.025 120.280 120.400 -0.158 0.000 2.097 106 K HA -0.125 4.195 4.320 -0.000 0.000 0.206 106 K C 2.030 178.553 176.600 -0.129 0.000 1.049 106 K CA 1.870 58.083 56.287 -0.123 0.000 0.933 106 K CB -0.674 31.782 32.500 -0.074 0.000 0.717 106 K HN 0.679 nan 8.250 nan 0.000 0.442 107 K N 0.122 120.446 120.400 -0.127 0.000 2.097 107 K HA 0.048 4.368 4.320 -0.000 0.000 0.206 107 K C 2.142 178.642 176.600 -0.166 0.000 1.049 107 K CA 1.360 57.584 56.287 -0.105 0.000 0.933 107 K CB -0.309 32.167 32.500 -0.040 0.000 0.717 107 K HN 0.343 nan 8.250 nan 0.000 0.442 108 L N -0.420 120.611 121.223 -0.319 0.000 2.362 108 L HA -0.069 4.271 4.340 -0.000 0.000 0.219 108 L C 1.311 178.040 176.870 -0.235 0.000 1.134 108 L CA 1.056 55.666 54.840 -0.384 0.000 0.807 108 L CB -0.368 41.236 42.059 -0.758 0.000 0.927 108 L HN 0.524 nan 8.230 nan 0.000 0.447 109 G N -0.556 108.133 108.800 -0.185 0.000 2.159 109 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.170 109 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.170 109 G C -0.000 174.829 174.900 -0.119 0.000 1.007 109 G CA -0.309 44.721 45.100 -0.117 0.000 0.672 109 G HN 0.030 nan 8.290 nan 0.000 0.507 110 V N 1.018 120.838 119.914 -0.156 0.000 2.530 110 V HA 0.413 4.533 4.120 -0.000 0.000 0.282 110 V C 0.559 176.590 176.094 -0.104 0.000 1.048 110 V CA 0.197 62.414 62.300 -0.137 0.000 0.997 110 V CB 1.678 33.394 31.823 -0.179 0.000 0.987 110 V HN 0.331 nan 8.190 nan 0.000 0.477 111 D N 3.299 123.651 120.400 -0.080 0.000 2.558 111 D HA 0.115 4.755 4.640 -0.000 0.000 0.221 111 D C 1.625 177.886 176.300 -0.065 0.000 1.143 111 D CA 0.415 54.377 54.000 -0.063 0.000 1.010 111 D CB 0.582 41.354 40.800 -0.046 0.000 1.068 111 D HN 0.776 nan 8.370 nan 0.000 0.511 112 T N -0.113 114.393 114.554 -0.080 0.000 2.624 112 T HA -0.310 4.040 4.350 -0.000 0.000 0.268 112 T C 1.509 176.174 174.700 -0.058 0.000 1.041 112 T CA 1.632 63.682 62.100 -0.084 0.000 1.159 112 T CB -0.415 68.400 68.868 -0.088 0.000 0.863 112 T HN 0.213 nan 8.240 nan 0.000 0.434 113 D N 1.970 122.342 120.400 -0.047 0.000 2.157 113 D HA -0.131 4.509 4.640 -0.000 0.000 0.191 113 D C 2.190 178.473 176.300 -0.028 0.000 1.004 113 D CA 2.232 56.212 54.000 -0.034 0.000 0.854 113 D CB -0.344 40.439 40.800 -0.029 0.000 0.936 113 D HN 0.721 nan 8.370 nan 0.000 0.446 114 S N -0.569 115.114 115.700 -0.028 0.000 2.614 114 S HA 0.111 4.581 4.470 -0.000 0.000 0.230 114 S C 0.531 175.119 174.600 -0.019 0.000 0.952 114 S CA -0.562 57.625 58.200 -0.021 0.000 0.949 114 S CB -0.041 63.148 63.200 -0.019 0.000 0.786 114 S HN 0.176 nan 8.310 nan 0.000 0.478 115 L N 2.714 123.920 121.223 -0.028 0.000 2.325 115 L HA 0.448 4.788 4.340 -0.000 0.000 0.284 115 L C -0.623 176.245 176.870 -0.004 0.000 1.089 115 L CA -0.364 54.461 54.840 -0.025 0.000 0.836 115 L CB 0.703 42.724 42.059 -0.063 0.000 1.184 115 L HN 0.366 nan 8.230 nan 0.000 0.444 116 L N 6.004 127.238 121.223 0.018 0.000 2.418 116 L HA 0.239 4.579 4.340 -0.000 0.000 0.274 116 L C -0.205 176.708 176.870 0.071 0.000 1.135 116 L CA -0.113 54.747 54.840 0.033 0.000 0.870 116 L CB 1.313 43.390 42.059 0.029 0.000 1.154 116 L HN 0.412 nan 8.230 nan 0.000 0.462 117 V N 2.913 122.869 119.914 0.070 0.000 2.864 117 V HA 0.606 4.726 4.120 -0.000 0.000 0.314 117 V C -0.242 175.907 176.094 0.093 0.000 1.073 117 V CA -0.500 61.873 62.300 0.123 0.000 0.956 117 V CB 2.143 34.028 31.823 0.103 0.000 1.023 117 V HN 0.757 nan 8.190 nan 0.000 0.435 118 S N 2.370 118.136 115.700 0.110 0.000 2.536 118 S HA 0.570 5.040 4.470 -0.000 0.000 0.271 118 S C -1.390 173.264 174.600 0.090 0.000 1.134 118 S CA -0.616 57.628 58.200 0.072 0.000 0.897 118 S CB 1.916 65.140 63.200 0.041 0.000 1.094 118 S HN 0.744 nan 8.310 nan 0.000 0.473 119 Q N 3.157 123.007 119.800 0.084 0.000 2.771 119 Q HA 0.338 4.677 4.340 -0.000 0.000 0.247 119 Q C -2.619 173.443 176.000 0.104 0.000 0.986 119 Q CA -1.647 54.231 55.803 0.126 0.000 0.713 119 Q CB 1.392 30.207 28.738 0.129 0.000 1.241 119 Q HN 0.442 nan 8.270 nan 0.000 0.488 120 P HA -0.029 nan 4.420 nan 0.000 0.269 120 P C 0.017 177.358 177.300 0.068 0.000 1.215 120 P CA -0.019 63.113 63.100 0.055 0.000 0.780 120 P CB 1.013 32.731 31.700 0.030 0.000 0.898 121 D N -0.464 119.966 120.400 0.050 0.000 2.144 121 D HA -0.030 4.610 4.640 -0.000 0.000 0.207 121 D C 0.893 177.214 176.300 0.035 0.000 0.970 121 D CA 1.485 55.514 54.000 0.048 0.000 0.853 121 D CB -0.219 40.601 40.800 0.035 0.000 1.007 121 D HN 0.498 nan 8.370 nan 0.000 0.469 122 T N -2.933 111.636 114.554 0.025 0.000 2.949 122 T HA 0.522 4.872 4.350 -0.000 0.000 0.287 122 T C 1.379 176.088 174.700 0.015 0.000 1.034 122 T CA -0.344 61.766 62.100 0.017 0.000 1.018 122 T CB 1.879 70.757 68.868 0.016 0.000 1.135 122 T HN -0.019 nan 8.240 nan 0.000 0.532 123 G N 0.162 108.968 108.800 0.011 0.000 2.421 123 G HA2 -0.121 3.839 3.960 -0.000 0.000 0.216 123 G HA3 -0.121 3.839 3.960 -0.000 0.000 0.216 123 G C 1.149 176.059 174.900 0.017 0.000 1.171 123 G CA 0.752 45.860 45.100 0.012 0.000 0.775 123 G HN 0.823 nan 8.290 nan 0.000 0.543 124 E N -0.012 120.197 120.200 0.015 0.000 2.058 124 E HA -0.152 4.197 4.350 -0.000 0.000 0.194 124 E C 2.434 179.043 176.600 0.015 0.000 0.997 124 E CA 1.266 57.675 56.400 0.015 0.000 0.801 124 E CB -0.236 29.472 29.700 0.014 0.000 0.746 124 E HN 0.579 nan 8.360 nan 0.000 0.450 125 Q N 0.143 119.953 119.800 0.016 0.000 2.077 125 Q HA -0.254 4.086 4.340 -0.000 0.000 0.206 125 Q C 2.185 178.194 176.000 0.014 0.000 0.989 125 Q CA 1.703 57.516 55.803 0.015 0.000 0.853 125 Q CB -0.217 28.532 28.738 0.018 0.000 0.907 125 Q HN 0.328 nan 8.270 nan 0.000 0.418 126 A N 0.566 123.395 122.820 0.015 0.000 1.908 126 A HA -0.189 4.131 4.320 -0.000 0.000 0.218 126 A C 2.010 179.600 177.584 0.010 0.000 1.181 126 A CA 1.457 53.499 52.037 0.008 0.000 0.627 126 A CB -0.650 18.354 19.000 0.007 0.000 0.818 126 A HN 0.456 nan 8.150 nan 0.000 0.445 127 L N -1.380 119.859 121.223 0.027 0.000 2.209 127 L HA -0.037 4.303 4.340 -0.000 0.000 0.207 127 L C 2.585 179.469 176.870 0.023 0.000 1.094 127 L CA 0.765 55.630 54.840 0.041 0.000 0.790 127 L CB -0.367 41.724 42.059 0.053 0.000 0.932 127 L HN 0.306 nan 8.230 nan 0.000 0.447 128 E N 0.537 120.747 120.200 0.016 0.000 2.152 128 E HA -0.119 4.231 4.350 -0.000 0.000 0.192 128 E C 2.244 178.849 176.600 0.008 0.000 0.983 128 E CA 1.022 57.429 56.400 0.011 0.000 0.818 128 E CB 0.091 29.797 29.700 0.010 0.000 0.758 128 E HN 0.494 nan 8.360 nan 0.000 0.467 129 I N 0.427 121.001 120.570 0.007 0.000 2.439 129 I HA -0.197 3.973 4.170 -0.000 0.000 0.251 129 I C 2.295 178.410 176.117 -0.003 0.000 1.139 129 I CA 0.834 62.136 61.300 0.003 0.000 1.438 129 I CB -0.164 37.838 38.000 0.004 0.000 1.085 129 I HN -0.016 nan 8.210 nan 0.000 0.427 130 A N -0.056 122.759 122.820 -0.009 0.000 2.014 130 A HA -0.203 4.117 4.320 -0.000 0.000 0.218 130 A C 2.039 179.618 177.584 -0.008 0.000 1.163 130 A CA 1.437 53.460 52.037 -0.023 0.000 0.652 130 A CB -0.398 18.576 19.000 -0.043 0.000 0.808 130 A HN 0.371 nan 8.150 nan 0.000 0.449 131 D N 0.740 121.143 120.400 0.004 0.000 2.081 131 D HA -0.195 4.445 4.640 -0.000 0.000 0.194 131 D C 2.260 178.563 176.300 0.006 0.000 0.986 131 D CA 2.170 56.176 54.000 0.009 0.000 0.837 131 D CB -0.333 40.474 40.800 0.012 0.000 0.985 131 D HN 0.520 nan 8.370 nan 0.000 0.448 132 M N -0.173 119.430 119.600 0.006 0.000 2.108 132 M HA -0.159 4.321 4.480 -0.000 0.000 0.261 132 M C 2.417 178.719 176.300 0.004 0.000 1.066 132 M CA 1.283 56.587 55.300 0.005 0.000 1.107 132 M CB -0.750 31.853 32.600 0.006 0.000 1.356 132 M HN -0.014 nan 8.290 nan 0.000 0.406 133 L N 0.984 122.207 121.223 0.001 0.000 2.261 133 L HA -0.055 4.285 4.340 -0.000 0.000 0.216 133 L C 2.147 179.016 176.870 -0.002 0.000 1.114 133 L CA 1.608 56.448 54.840 -0.001 0.000 0.777 133 L CB -0.403 41.653 42.059 -0.005 0.000 0.910 133 L HN 0.332 nan 8.230 nan 0.000 0.440 134 I N -1.714 118.856 120.570 -0.001 0.000 2.585 134 I HA -0.137 4.033 4.170 -0.000 0.000 0.254 134 I C 2.266 178.387 176.117 0.007 0.000 1.129 134 I CA 0.392 61.693 61.300 0.002 0.000 1.455 134 I CB -0.145 37.858 38.000 0.004 0.000 1.111 134 I HN 0.103 nan 8.210 nan 0.000 0.433 135 R N 0.751 121.256 120.500 0.008 0.000 2.189 135 R HA -0.104 4.236 4.340 -0.000 0.000 0.223 135 R C 2.391 178.696 176.300 0.008 0.000 1.092 135 R CA 1.425 57.530 56.100 0.009 0.000 0.989 135 R CB -0.356 29.950 30.300 0.010 0.000 0.876 135 R HN 0.425 nan 8.270 nan 0.000 0.457 136 S N 0.048 115.751 115.700 0.006 0.000 2.442 136 S HA -0.072 4.398 4.470 -0.000 0.000 0.236 136 S C 1.575 176.178 174.600 0.005 0.000 1.007 136 S CA 0.778 58.981 58.200 0.005 0.000 0.965 136 S CB -0.290 62.912 63.200 0.004 0.000 0.773 136 S HN 0.505 nan 8.310 nan 0.000 0.504 137 G N 0.482 109.285 108.800 0.006 0.000 2.221 137 G HA2 -0.093 3.867 3.960 -0.000 0.000 0.265 137 G HA3 -0.093 3.867 3.960 -0.000 0.000 0.265 137 G C 0.578 175.480 174.900 0.004 0.000 1.041 137 G CA 0.280 45.383 45.100 0.006 0.000 0.807 137 G HN 1.282 nan 8.290 nan 0.000 0.502 138 A N -1.050 121.771 122.820 0.003 0.000 2.026 138 A HA 0.647 4.967 4.320 -0.000 0.000 0.201 138 A C 1.246 178.831 177.584 0.002 0.000 1.318 138 A CA 0.346 52.385 52.037 0.002 0.000 0.857 138 A CB 0.256 19.257 19.000 0.002 0.000 0.939 138 A HN 0.483 nan 8.150 nan 0.000 0.476 139 L N 1.173 122.397 121.223 0.001 0.000 2.439 139 L HA 0.127 4.467 4.340 -0.000 0.000 0.269 139 L C 0.349 177.219 176.870 0.000 0.000 1.179 139 L CA 0.567 55.407 54.840 0.000 0.000 0.828 139 L CB 0.651 42.708 42.059 -0.003 0.000 1.106 139 L HN 0.342 nan 8.230 nan 0.000 0.467 140 D N 1.323 121.723 120.400 0.000 0.000 2.369 140 D HA 0.254 4.894 4.640 -0.000 0.000 0.231 140 D C 0.235 176.535 176.300 0.000 0.000 0.967 140 D CA 0.636 54.637 54.000 0.001 0.000 0.905 140 D CB 0.822 41.622 40.800 0.000 0.000 1.044 140 D HN 0.395 nan 8.370 nan 0.000 0.487 141 I N 0.334 120.903 120.570 -0.002 0.000 2.686 141 I HA 0.450 4.620 4.170 -0.000 0.000 0.295 141 I C -1.883 174.226 176.117 -0.014 0.000 1.114 141 I CA -0.913 60.383 61.300 -0.006 0.000 1.038 141 I CB 2.150 40.151 38.000 0.002 0.000 1.238 141 I HN -0.270 nan 8.210 nan 0.000 0.420 142 V N 7.839 127.727 119.914 -0.043 0.000 2.709 142 V HA 0.696 4.816 4.120 -0.000 0.000 0.308 142 V C -1.801 174.203 176.094 -0.150 0.000 1.062 142 V CA -0.393 61.861 62.300 -0.076 0.000 0.901 142 V CB 2.113 33.881 31.823 -0.092 0.000 1.003 142 V HN 0.570 nan 8.190 nan 0.000 0.425 143 V N 7.801 127.610 119.914 -0.175 0.000 2.531 143 V HA 0.662 4.782 4.120 -0.000 0.000 0.301 143 V C -0.960 174.842 176.094 -0.487 0.000 1.034 143 V CA -0.452 61.677 62.300 -0.284 0.000 0.865 143 V CB 1.696 33.450 31.823 -0.116 0.000 0.995 143 V HN 0.820 nan 8.190 nan 0.000 0.424 144 I N 6.340 126.573 120.570 -0.562 0.000 2.297 144 I HA 0.394 4.564 4.170 -0.000 0.000 0.291 144 I C 0.251 176.151 176.117 -0.362 0.000 1.033 144 I CA 0.155 61.156 61.300 -0.498 0.000 1.253 144 I CB 1.076 38.757 38.000 -0.532 0.000 1.396 144 I HN 0.583 nan 8.210 nan 0.000 0.476 145 D N 5.646 125.787 120.400 -0.433 0.000 2.336 145 D HA 0.218 4.858 4.640 -0.000 0.000 0.249 145 D C -0.554 175.682 176.300 -0.105 0.000 1.213 145 D CA 0.508 54.355 54.000 -0.254 0.000 0.870 145 D CB 0.607 41.247 40.800 -0.266 0.000 1.076 145 D HN 0.551 nan 8.370 nan 0.000 0.483 146 S N 1.768 117.456 115.700 -0.020 0.000 2.862 146 S HA -0.120 4.350 4.470 -0.000 0.000 0.843 146 S C 0.917 175.549 174.600 0.053 0.000 0.808 146 S CA -0.233 57.980 58.200 0.020 0.000 1.515 146 S CB -0.600 62.595 63.200 -0.008 0.000 1.082 146 S HN 0.378 nan 8.310 nan 0.000 0.447 147 V N 2.047 122.013 119.914 0.086 0.000 3.406 147 V HA 0.058 4.178 4.120 -0.000 0.000 0.263 147 V C 2.003 178.112 176.094 0.025 0.000 1.172 147 V CA 1.638 63.985 62.300 0.079 0.000 1.140 147 V CB -0.101 31.750 31.823 0.046 0.000 0.784 147 V HN 1.034 nan 8.190 nan 0.000 0.467 148 A N -0.289 122.542 122.820 0.019 0.000 2.238 148 A HA 0.549 4.869 4.320 -0.000 0.000 0.210 148 A C 1.942 179.522 177.584 -0.007 0.000 1.179 148 A CA 0.934 52.973 52.037 0.004 0.000 0.827 148 A CB -0.014 18.991 19.000 0.007 0.000 0.856 148 A HN 0.480 nan 8.150 nan 0.000 0.488 149 A N -1.038 121.775 122.820 -0.011 0.000 2.390 149 A HA 0.471 4.791 4.320 -0.000 0.000 0.232 149 A C 0.307 177.873 177.584 -0.030 0.000 1.233 149 A CA -0.048 51.969 52.037 -0.033 0.000 0.907 149 A CB 0.009 18.972 19.000 -0.062 0.000 0.967 149 A HN 0.230 nan 8.150 nan 0.000 0.512 150 L N 1.979 123.196 121.223 -0.010 0.000 2.533 150 L HA 0.126 4.466 4.340 -0.000 0.000 0.239 150 L C 0.595 177.463 176.870 -0.004 0.000 1.376 150 L CA -0.246 54.593 54.840 -0.002 0.000 1.240 150 L CB -0.825 41.246 42.059 0.020 0.000 1.487 150 L HN 0.297 nan 8.230 nan 0.000 0.419 151 V N 0.240 120.148 119.914 -0.010 0.000 2.540 151 V HA 0.274 4.394 4.120 -0.000 0.000 0.297 151 V C -1.981 174.111 176.094 -0.004 0.000 1.024 151 V CA -1.556 60.738 62.300 -0.010 0.000 1.105 151 V CB -0.230 31.584 31.823 -0.015 0.000 0.938 151 V HN 0.333 nan 8.190 nan 0.000 0.482 152 P HA 0.147 nan 4.420 nan 0.000 0.270 152 P C 0.769 178.073 177.300 0.007 0.000 1.227 152 P CA -0.196 62.910 63.100 0.009 0.000 0.788 152 P CB 0.498 32.210 31.700 0.021 0.000 0.926 153 R N 1.804 122.314 120.500 0.018 0.000 2.080 153 R HA -0.223 4.117 4.340 -0.000 0.000 0.236 153 R C 2.046 178.352 176.300 0.010 0.000 1.137 153 R CA 2.231 58.342 56.100 0.017 0.000 0.943 153 R CB -1.138 29.177 30.300 0.025 0.000 0.846 153 R HN 0.549 nan 8.270 nan 0.000 0.431 154 A N 1.039 123.874 122.820 0.025 0.000 1.863 154 A HA -0.348 3.972 4.320 -0.000 0.000 0.218 154 A C 2.065 179.601 177.584 -0.079 0.000 1.233 154 A CA 2.171 54.207 52.037 -0.003 0.000 0.655 154 A CB -1.118 17.908 19.000 0.042 0.000 0.839 154 A HN 0.670 nan 8.150 nan 0.000 0.454 155 E N -1.077 119.057 120.200 -0.111 0.000 2.130 155 E HA -0.222 4.128 4.350 -0.000 0.000 0.196 155 E C 1.661 178.226 176.600 -0.058 0.000 0.998 155 E CA 1.320 57.655 56.400 -0.107 0.000 0.806 155 E CB -0.190 29.459 29.700 -0.085 0.000 0.738 155 E HN 0.403 nan 8.360 nan 0.000 0.459 156 L N 0.551 121.754 121.223 -0.034 0.000 2.551 156 L HA -0.042 4.298 4.340 -0.000 0.000 0.228 156 L C 1.276 178.139 176.870 -0.012 0.000 1.153 156 L CA 1.343 56.174 54.840 -0.016 0.000 0.851 156 L CB 0.013 42.069 42.059 -0.004 0.000 0.959 156 L HN 0.141 nan 8.230 nan 0.000 0.451 157 E N -2.558 117.631 120.200 -0.018 0.000 2.625 157 E HA 0.342 4.692 4.350 -0.000 0.000 0.185 157 E C 1.285 177.876 176.600 -0.015 0.000 1.085 157 E CA 0.578 56.973 56.400 -0.010 0.000 1.137 157 E CB 0.138 29.839 29.700 0.001 0.000 1.687 157 E HN 0.151 nan 8.360 nan 0.000 0.512 158 G N -0.275 108.512 108.800 -0.020 0.000 3.934 158 G HA2 0.172 4.132 3.960 -0.000 0.000 0.212 158 G HA3 0.172 4.132 3.960 -0.000 0.000 0.212 158 G C -0.536 174.345 174.900 -0.032 0.000 1.126 158 G CA 0.022 45.109 45.100 -0.020 0.000 0.877 158 G HN 0.179 nan 8.290 nan 0.000 0.556 159 E N -2.820 117.349 120.200 -0.051 0.000 8.995 159 E HA 0.082 4.432 4.350 -0.000 0.000 0.298 159 E C -0.129 176.540 176.600 0.117 0.000 1.447 159 E CA 0.723 57.067 56.400 -0.092 0.000 2.523 159 E CB -0.871 28.700 29.700 -0.216 0.000 1.154 159 E HN 1.263 nan 8.360 nan 0.000 0.427 160 M N -0.263 119.544 119.600 0.346 0.000 2.484 160 M HA 0.683 5.162 4.480 -0.000 0.000 0.289 160 M C 0.798 177.227 176.300 0.214 0.000 1.206 160 M CA 0.172 55.616 55.300 0.240 0.000 0.892 160 M CB 1.107 33.801 32.600 0.157 0.000 1.712 160 M HN 0.714 nan 8.290 nan 0.000 0.462 161 G N 0.310 109.163 108.800 0.087 0.000 2.524 161 G HA2 0.157 4.117 3.960 -0.000 0.000 0.215 161 G HA3 0.157 4.117 3.960 -0.000 0.000 0.215 161 G C 1.261 176.164 174.900 0.005 0.000 1.239 161 G CA 2.986 48.118 45.100 0.053 0.000 0.798 161 G HN 2.078 nan 8.290 nan 0.000 0.557 162 D N -0.892 119.488 120.400 -0.033 0.000 2.034 162 D HA -0.011 4.629 4.640 -0.000 0.000 0.605 162 D C 1.293 177.546 176.300 -0.077 0.000 0.732 162 D CA 3.703 57.660 54.000 -0.072 0.000 1.697 162 D CB -1.419 39.306 40.800 -0.125 0.000 0.219 162 D HN 1.868 nan 8.370 nan 0.000 0.339 163 S N -1.945 113.671 115.700 -0.140 0.000 2.305 163 S HA 0.503 4.972 4.470 -0.000 0.000 0.208 163 S C -0.165 174.345 174.600 -0.149 0.000 0.797 163 S CA 0.454 58.598 58.200 -0.094 0.000 1.007 163 S CB 0.462 63.620 63.200 -0.070 0.000 1.334 163 S HN 0.750 nan 8.310 nan 0.000 0.380 164 H N 1.042 120.111 119.070 -0.003 0.000 3.327 164 H HA 0.715 5.271 4.556 -0.000 0.000 0.139 164 H C 1.108 176.434 175.328 -0.004 0.000 1.537 164 H CA 1.000 57.046 56.048 -0.003 0.000 1.647 164 H CB 0.648 30.408 29.762 -0.002 0.000 1.061 164 H HN 1.708 nan 8.280 nan 0.000 0.839 165 V N -1.057 118.975 119.914 0.196 0.000 3.605 165 V HA -0.131 3.989 4.120 -0.000 0.000 0.507 165 V C 0.324 176.460 176.094 0.069 0.000 0.682 165 V CA 1.047 63.399 62.300 0.086 0.000 2.051 165 V CB -1.655 30.201 31.823 0.055 0.000 2.472 165 V HN 1.512 nan 8.190 nan 0.000 0.509 166 G N 1.297 110.126 108.800 0.048 0.000 2.289 166 G HA2 0.062 4.022 3.960 -0.000 0.000 0.280 166 G HA3 0.062 4.022 3.960 -0.000 0.000 0.280 166 G C 1.104 176.032 174.900 0.048 0.000 1.089 166 G CA 1.107 46.228 45.100 0.035 0.000 0.939 166 G HN 2.643 nan 8.290 nan 0.000 0.499 167 L N -1.067 120.196 121.223 0.067 0.000 2.270 167 L HA 0.269 4.609 4.340 -0.000 0.000 0.210 167 L C 2.620 179.513 176.870 0.038 0.000 1.104 167 L CA 2.524 57.414 54.840 0.084 0.000 0.804 167 L CB -1.006 41.130 42.059 0.129 0.000 0.937 167 L HN 0.594 nan 8.230 nan 0.000 0.450 168 Q N 0.452 120.263 119.800 0.018 0.000 1.965 168 Q HA 0.072 4.411 4.340 -0.000 0.000 0.200 168 Q C 1.646 177.641 176.000 -0.009 0.000 0.981 168 Q CA 1.112 56.915 55.803 -0.000 0.000 0.834 168 Q CB -0.297 28.436 28.738 -0.008 0.000 0.900 168 Q HN 0.742 nan 8.270 nan 0.000 0.426 169 A N 1.766 124.584 122.820 -0.004 0.000 2.639 169 A HA 0.091 4.411 4.320 -0.000 0.000 0.295 169 A C 0.802 178.386 177.584 0.001 0.000 1.443 169 A CA 0.462 52.497 52.037 -0.003 0.000 1.117 169 A CB -0.305 18.700 19.000 0.007 0.000 1.098 169 A HN 0.445 nan 8.150 nan 0.000 0.552 170 R N 1.035 121.529 120.500 -0.010 0.000 1.841 170 R HA -0.153 4.187 4.340 -0.000 0.000 0.029 170 R C 1.072 177.360 176.300 -0.021 0.000 0.823 170 R CA 0.924 57.020 56.100 -0.008 0.000 3.508 170 R CB -1.239 29.062 30.300 0.002 0.000 0.726 170 R HN 1.004 nan 8.270 nan 0.000 0.579 171 L N 2.595 123.810 121.223 -0.013 0.000 2.089 171 L HA -0.035 4.305 4.340 -0.000 0.000 0.213 171 L C 2.224 179.066 176.870 -0.047 0.000 1.079 171 L CA 2.462 57.291 54.840 -0.017 0.000 0.758 171 L CB -0.517 41.539 42.059 -0.005 0.000 0.891 171 L HN 0.445 nan 8.230 nan 0.000 0.433 172 M N -1.148 118.412 119.600 -0.066 0.000 2.115 172 M HA -0.071 4.409 4.480 -0.000 0.000 0.261 172 M C 2.362 178.563 176.300 -0.164 0.000 1.079 172 M CA 1.599 56.822 55.300 -0.128 0.000 1.143 172 M CB -1.210 31.312 32.600 -0.131 0.000 1.332 172 M HN 0.298 nan 8.290 nan 0.000 0.421 173 S N 0.902 116.545 115.700 -0.096 0.000 2.404 173 S HA -0.258 4.212 4.470 -0.000 0.000 0.230 173 S C 1.853 176.391 174.600 -0.104 0.000 1.046 173 S CA 1.673 59.836 58.200 -0.062 0.000 1.135 173 S CB -0.671 62.538 63.200 0.014 0.000 1.056 173 S HN 0.458 nan 8.310 nan 0.000 0.426 174 Q N 0.780 120.546 119.800 -0.057 0.000 2.029 174 Q HA -0.232 4.108 4.340 -0.000 0.000 0.209 174 Q C 2.605 178.554 176.000 -0.086 0.000 0.999 174 Q CA 1.634 57.410 55.803 -0.046 0.000 0.857 174 Q CB -0.603 28.119 28.738 -0.026 0.000 0.926 174 Q HN 0.604 nan 8.270 nan 0.000 0.415 175 A N 1.415 124.176 122.820 -0.098 0.000 1.869 175 A HA -0.233 4.087 4.320 -0.000 0.000 0.218 175 A C 2.104 179.584 177.584 -0.173 0.000 1.203 175 A CA 1.656 53.635 52.037 -0.098 0.000 0.638 175 A CB -0.881 18.075 19.000 -0.075 0.000 0.831 175 A HN 0.299 nan 8.150 nan 0.000 0.450 176 L N -0.486 120.525 121.223 -0.354 0.000 2.081 176 L HA -0.200 4.140 4.340 -0.000 0.000 0.212 176 L C 2.593 179.118 176.870 -0.575 0.000 1.080 176 L CA 2.366 56.825 54.840 -0.636 0.000 0.754 176 L CB -1.365 39.915 42.059 -1.297 0.000 0.893 176 L HN 0.589 nan 8.230 nan 0.000 0.433 177 R N 0.240 120.513 120.500 -0.379 0.000 2.062 177 R HA -0.190 4.150 4.340 -0.000 0.000 0.229 177 R C 2.357 178.676 176.300 0.032 0.000 1.128 177 R CA 1.584 57.700 56.100 0.027 0.000 0.960 177 R CB -0.062 30.319 30.300 0.134 0.000 0.855 177 R HN 0.178 nan 8.270 nan 0.000 0.432 178 K N 0.115 120.509 120.400 -0.010 0.000 2.147 178 K HA -0.156 4.164 4.320 -0.000 0.000 0.205 178 K C 2.096 178.705 176.600 0.014 0.000 1.049 178 K CA 1.660 57.952 56.287 0.008 0.000 0.936 178 K CB -0.035 32.464 32.500 -0.002 0.000 0.722 178 K HN 0.211 nan 8.250 nan 0.000 0.446 179 M N -0.391 119.207 119.600 -0.003 0.000 2.216 179 M HA -0.133 4.347 4.480 -0.000 0.000 0.264 179 M C 1.846 178.175 176.300 0.049 0.000 1.080 179 M CA 1.481 56.793 55.300 0.021 0.000 1.153 179 M CB -0.044 32.573 32.600 0.027 0.000 1.356 179 M HN 0.092 nan 8.290 nan 0.000 0.432 180 T N 0.597 115.188 114.554 0.062 0.000 2.649 180 T HA -0.193 4.157 4.350 -0.000 0.000 0.268 180 T C 1.513 176.271 174.700 0.096 0.000 1.036 180 T CA 1.865 64.039 62.100 0.122 0.000 1.157 180 T CB -0.899 68.114 68.868 0.241 0.000 0.861 180 T HN 0.719 nan 8.240 nan 0.000 0.445 181 G N 0.738 109.588 108.800 0.082 0.000 2.491 181 G HA2 -0.135 3.825 3.960 -0.000 0.000 0.218 181 G HA3 -0.135 3.825 3.960 -0.000 0.000 0.218 181 G C 1.804 176.733 174.900 0.048 0.000 1.180 181 G CA 1.082 46.219 45.100 0.062 0.000 0.774 181 G HN 0.625 nan 8.290 nan 0.000 0.562 182 A N 0.051 122.896 122.820 0.042 0.000 2.015 182 A HA 0.198 4.517 4.320 -0.000 0.000 0.219 182 A C 2.415 180.020 177.584 0.035 0.000 1.163 182 A CA 1.096 53.152 52.037 0.033 0.000 0.646 182 A CB -0.256 18.761 19.000 0.027 0.000 0.806 182 A HN 0.379 nan 8.150 nan 0.000 0.448 183 L N -0.510 120.740 121.223 0.046 0.000 1.950 183 L HA -0.140 4.200 4.340 -0.000 0.000 0.210 183 L C 2.553 179.449 176.870 0.044 0.000 1.079 183 L CA 1.338 56.207 54.840 0.048 0.000 0.754 183 L CB -0.889 41.211 42.059 0.068 0.000 0.889 183 L HN 0.550 nan 8.230 nan 0.000 0.433 184 N N 0.167 118.898 118.700 0.052 0.000 2.530 184 N HA -0.106 4.633 4.740 -0.000 0.000 0.216 184 N C 0.930 176.461 175.510 0.036 0.000 1.315 184 N CA 0.715 53.792 53.050 0.045 0.000 0.858 184 N CB -0.736 37.783 38.487 0.053 0.000 1.138 184 N HN 0.390 nan 8.380 nan 0.000 0.473 185 N N -1.022 117.697 118.700 0.031 0.000 1.986 185 N HA -0.042 4.698 4.740 -0.000 0.000 0.227 185 N C 0.645 176.167 175.510 0.020 0.000 1.387 185 N CA 1.015 54.080 53.050 0.025 0.000 0.810 185 N CB 0.498 39.001 38.487 0.026 0.000 1.140 185 N HN 0.477 nan 8.380 nan 0.000 0.504 186 S N -2.033 113.680 115.700 0.021 0.000 2.648 186 S HA 0.321 4.791 4.470 -0.000 0.000 0.270 186 S C 1.187 175.796 174.600 0.015 0.000 1.080 186 S CA 0.850 59.060 58.200 0.016 0.000 1.159 186 S CB 0.693 63.902 63.200 0.015 0.000 1.091 186 S HN 0.231 nan 8.310 nan 0.000 0.605 187 G N 1.215 110.026 108.800 0.018 0.000 2.157 187 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.248 187 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.248 187 G C 0.041 174.950 174.900 0.015 0.000 0.979 187 G CA 0.230 45.340 45.100 0.016 0.000 0.650 187 G HN 0.722 nan 8.290 nan 0.000 0.529 188 T N 1.362 115.925 114.554 0.015 0.000 2.743 188 T HA 0.529 4.878 4.350 -0.000 0.000 0.293 188 T C 0.417 175.127 174.700 0.016 0.000 0.945 188 T CA 0.652 62.759 62.100 0.011 0.000 1.030 188 T CB 1.773 70.645 68.868 0.006 0.000 0.912 188 T HN 0.515 nan 8.240 nan 0.000 0.483 189 T N 1.978 116.540 114.554 0.012 0.000 2.845 189 T HA 0.636 4.986 4.350 -0.000 0.000 0.288 189 T C -0.274 174.426 174.700 0.001 0.000 0.980 189 T CA -0.710 61.402 62.100 0.019 0.000 1.071 189 T CB 0.427 69.307 68.868 0.021 0.000 0.941 189 T HN 0.707 nan 8.240 nan 0.000 0.487 190 A N 5.251 128.076 122.820 0.008 0.000 2.342 190 A HA 0.771 5.091 4.320 -0.000 0.000 0.323 190 A C -0.486 177.066 177.584 -0.055 0.000 1.125 190 A CA -0.839 51.161 52.037 -0.062 0.000 0.785 190 A CB 0.699 19.652 19.000 -0.078 0.000 1.221 190 A HN 0.891 nan 8.150 nan 0.000 0.463 191 I N 1.590 122.066 120.570 -0.156 0.000 2.404 191 I HA 0.366 4.536 4.170 -0.000 0.000 0.293 191 I C -1.285 174.687 176.117 -0.242 0.000 0.992 191 I CA -0.210 61.038 61.300 -0.087 0.000 1.149 191 I CB 1.507 39.483 38.000 -0.039 0.000 1.315 191 I HN 0.581 nan 8.210 nan 0.000 0.446 192 F N 6.669 126.620 119.950 0.003 0.000 2.375 192 F HA 0.429 4.956 4.527 -0.000 0.000 0.361 192 F C -0.030 175.778 175.800 0.014 0.000 1.117 192 F CA -0.635 57.360 58.000 -0.008 0.000 1.037 192 F CB 1.165 40.165 39.000 -0.000 0.000 1.192 192 F HN 0.203 nan 8.300 nan 0.000 0.452 193 I N 3.761 124.409 120.570 0.130 0.000 2.396 193 I HA 0.120 4.290 4.170 -0.000 0.000 0.289 193 I C -0.028 176.171 176.117 0.136 0.000 1.056 193 I CA 0.099 61.469 61.300 0.117 0.000 1.365 193 I CB 0.230 38.269 38.000 0.064 0.000 1.407 193 I HN 0.427 nan 8.210 nan 0.000 0.509 194 N N 4.587 123.380 118.700 0.154 0.000 2.392 194 N HA 0.275 5.015 4.740 -0.000 0.000 0.283 194 N C -0.813 174.775 175.510 0.130 0.000 1.003 194 N CA -0.570 52.559 53.050 0.133 0.000 0.892 194 N CB 1.300 39.872 38.487 0.142 0.000 1.193 194 N HN 0.302 nan 8.380 nan 0.000 0.487 195 Q N 3.363 123.214 119.800 0.085 0.000 2.844 195 Q HA 0.349 4.689 4.340 -0.000 0.000 0.235 195 Q C 0.599 176.643 176.000 0.074 0.000 1.336 195 Q CA -0.071 55.778 55.803 0.077 0.000 1.026 195 Q CB -0.792 27.976 28.738 0.050 0.000 1.513 195 Q HN 0.667 nan 8.270 nan 0.000 0.577 210 T N 0.452 114.968 114.554 -0.063 0.000 3.087 210 T HA 0.307 4.657 4.350 -0.000 0.000 0.283 210 T C 1.756 176.442 174.700 -0.024 0.000 0.956 210 T CA 1.902 63.982 62.100 -0.033 0.000 0.894 210 T CB -0.786 68.069 68.868 -0.021 0.000 1.160 210 T HN 1.153 nan 8.240 nan 0.000 0.532 211 T N 0.003 114.538 114.554 -0.031 0.000 2.893 211 T HA 0.059 4.409 4.350 -0.000 0.000 0.208 211 T C 1.911 176.597 174.700 -0.022 0.000 1.414 211 T CA 1.599 63.685 62.100 -0.023 0.000 1.641 211 T CB -1.188 67.667 68.868 -0.023 0.000 0.974 211 T HN 0.272 nan 8.240 nan 0.000 0.361 212 G N -0.182 108.598 108.800 -0.032 0.000 3.088 212 G HA2 0.429 4.389 3.960 -0.000 0.000 0.217 212 G HA3 0.429 4.389 3.960 -0.000 0.000 0.217 212 G C 1.395 176.265 174.900 -0.050 0.000 1.159 212 G CA 0.573 45.648 45.100 -0.040 0.000 0.760 212 G HN 0.857 nan 8.290 nan 0.000 0.550 213 G N 2.088 110.857 108.800 -0.052 0.000 2.875 213 G HA2 -0.376 3.584 3.960 -0.000 0.000 0.220 213 G HA3 -0.376 3.584 3.960 -0.000 0.000 0.220 213 G C 1.666 176.557 174.900 -0.014 0.000 1.293 213 G CA 1.489 46.552 45.100 -0.063 0.000 0.789 213 G HN 0.444 nan 8.290 nan 0.000 0.677 214 K N 0.419 120.840 120.400 0.036 0.000 2.063 214 K HA -0.393 3.927 4.320 -0.000 0.000 0.225 214 K C 2.804 179.580 176.600 0.294 0.000 0.954 214 K CA 2.110 58.503 56.287 0.177 0.000 0.988 214 K CB -1.079 31.520 32.500 0.165 0.000 0.842 214 K HN 0.406 nan 8.250 nan 0.000 0.475 215 A N 1.444 124.382 122.820 0.197 0.000 1.873 215 A HA -0.269 4.051 4.320 -0.000 0.000 0.219 215 A C 2.205 179.975 177.584 0.310 0.000 1.269 215 A CA 2.312 54.497 52.037 0.248 0.000 0.671 215 A CB -1.022 18.018 19.000 0.066 0.000 0.842 215 A HN 0.368 nan 8.150 nan 0.000 0.460 216 L N 0.260 121.521 121.223 0.064 0.000 1.997 216 L HA -0.250 4.090 4.340 -0.000 0.000 0.216 216 L C 2.433 179.332 176.870 0.049 0.000 1.074 216 L CA 2.973 57.802 54.840 -0.018 0.000 0.763 216 L CB -0.821 41.122 42.059 -0.194 0.000 0.890 216 L HN 0.601 nan 8.230 nan 0.000 0.434 217 K N -1.312 119.069 120.400 -0.032 0.000 2.097 217 K HA -0.292 4.028 4.320 -0.000 0.000 0.214 217 K C 2.049 178.483 176.600 -0.276 0.000 1.052 217 K CA 2.576 58.736 56.287 -0.212 0.000 0.932 217 K CB -0.442 31.819 32.500 -0.399 0.000 0.716 217 K HN 0.390 nan 8.250 nan 0.000 0.455 218 F N -0.860 119.101 119.950 0.019 0.000 2.179 218 F HA -0.009 4.517 4.527 -0.000 0.000 0.292 218 F C 2.180 177.951 175.800 -0.048 0.000 1.089 218 F CA 0.744 58.722 58.000 -0.036 0.000 1.295 218 F CB -0.679 38.264 39.000 -0.095 0.000 1.041 218 F HN -0.020 nan 8.300 nan 0.000 0.487 219 Y N 0.787 121.174 120.300 0.144 0.000 2.181 219 Y HA -0.000 4.549 4.550 -0.000 0.000 0.288 219 Y C 1.880 177.808 175.900 0.048 0.000 1.146 219 Y CA 0.212 58.357 58.100 0.075 0.000 1.164 219 Y CB -1.043 37.437 38.460 0.032 0.000 0.982 219 Y HN -0.065 nan 8.280 nan 0.000 0.515 220 A N 0.005 122.933 122.820 0.181 0.000 2.603 220 A HA -0.016 4.304 4.320 -0.000 0.000 0.235 220 A C 1.270 178.898 177.584 0.074 0.000 1.035 220 A CA 0.945 53.049 52.037 0.112 0.000 0.755 220 A CB -0.053 18.989 19.000 0.070 0.000 0.954 220 A HN 0.401 nan 8.150 nan 0.000 0.511 221 S N 0.186 115.929 115.700 0.072 0.000 2.502 221 S HA 0.272 4.742 4.470 -0.000 0.000 0.215 221 S C 0.072 174.684 174.600 0.019 0.000 1.009 221 S CA 0.369 58.594 58.200 0.042 0.000 0.908 221 S CB 0.364 63.594 63.200 0.050 0.000 0.801 221 S HN 0.602 nan 8.310 nan 0.000 0.505 222 V N 2.429 122.363 119.914 0.033 0.000 2.610 222 V HA 0.414 4.534 4.120 -0.000 0.000 0.298 222 V C -0.909 175.211 176.094 0.043 0.000 1.067 222 V CA -0.713 61.599 62.300 0.019 0.000 0.894 222 V CB 1.910 33.747 31.823 0.023 0.000 1.015 222 V HN 0.129 nan 8.190 nan 0.000 0.432 223 R N 4.646 125.167 120.500 0.036 0.000 2.387 223 R HA 0.738 5.077 4.340 -0.000 0.000 0.314 223 R C -0.801 175.532 176.300 0.055 0.000 0.958 223 R CA -0.476 55.682 56.100 0.097 0.000 0.846 223 R CB 2.020 32.400 30.300 0.133 0.000 1.147 223 R HN 0.606 nan 8.270 nan 0.000 0.447 224 M N 1.810 121.417 119.600 0.012 0.000 2.227 224 M HA 0.186 4.666 4.480 -0.000 0.000 0.335 224 M C -0.813 175.200 176.300 -0.478 0.000 1.053 224 M CA -0.582 54.643 55.300 -0.126 0.000 0.973 224 M CB 1.916 34.485 32.600 -0.051 0.000 1.623 224 M HN 0.351 nan 8.290 nan 0.000 0.434 225 D N 3.949 124.036 120.400 -0.522 0.000 2.473 225 D HA 0.325 4.965 4.640 -0.000 0.000 0.226 225 D C -1.305 174.774 176.300 -0.368 0.000 1.089 225 D CA -0.215 53.309 54.000 -0.793 0.000 0.883 225 D CB 0.921 41.432 40.800 -0.481 0.000 1.029 225 D HN 0.235 nan 8.370 nan 0.000 0.517 226 V N 4.887 124.619 119.914 -0.304 0.000 2.481 226 V HA 0.552 4.672 4.120 -0.000 0.000 0.286 226 V C 0.544 176.574 176.094 -0.108 0.000 1.042 226 V CA -0.407 61.804 62.300 -0.148 0.000 0.928 226 V CB 1.409 33.195 31.823 -0.062 0.000 0.986 226 V HN 0.417 nan 8.190 nan 0.000 0.462 227 R N 2.752 123.192 120.500 -0.100 0.000 2.643 227 R HA 0.455 4.795 4.340 -0.000 0.000 0.269 227 R C -0.896 175.359 176.300 -0.076 0.000 1.037 227 R CA -0.978 55.083 56.100 -0.065 0.000 0.894 227 R CB 2.556 32.825 30.300 -0.053 0.000 1.238 227 R HN 0.602 nan 8.270 nan 0.000 0.459 228 R N 1.740 122.212 120.500 -0.046 0.000 2.308 228 R HA 0.213 4.553 4.340 -0.000 0.000 0.305 228 R C 0.297 176.569 176.300 -0.046 0.000 1.053 228 R CA -0.072 56.001 56.100 -0.046 0.000 0.957 228 R CB 1.135 31.423 30.300 -0.019 0.000 1.022 228 R HN 0.446 nan 8.270 nan 0.000 0.461 229 V N 2.392 122.272 119.914 -0.057 0.000 2.391 229 V HA 0.044 4.163 4.120 -0.000 0.000 0.237 229 V C 0.524 176.601 176.094 -0.029 0.000 1.046 229 V CA 1.150 63.422 62.300 -0.046 0.000 1.053 229 V CB -0.189 31.598 31.823 -0.059 0.000 0.704 229 V HN 0.692 nan 8.190 nan 0.000 0.475 230 E N -1.047 119.138 120.200 -0.025 0.000 2.445 230 E HA 0.395 4.745 4.350 -0.000 0.000 0.273 230 E C -0.855 175.740 176.600 -0.008 0.000 0.961 230 E CA -0.473 55.919 56.400 -0.014 0.000 0.807 230 E CB 1.991 31.685 29.700 -0.010 0.000 1.362 230 E HN 0.115 nan 8.360 nan 0.000 0.453 231 T N 2.613 117.165 114.554 -0.003 0.000 3.471 231 T HA 0.192 4.542 4.350 -0.000 0.000 0.355 231 T C -0.259 174.444 174.700 0.005 0.000 1.775 231 T CA -0.556 61.544 62.100 0.001 0.000 1.305 231 T CB -0.289 68.579 68.868 0.000 0.000 1.171 231 T HN 0.329 nan 8.240 nan 0.000 0.776 232 L N 3.611 124.838 121.223 0.008 0.000 3.409 232 L HA -0.143 4.197 4.340 -0.000 0.000 0.366 232 L C 0.708 177.584 176.870 0.011 0.000 0.947 232 L CA 1.237 56.084 54.840 0.012 0.000 0.866 232 L CB -0.756 41.316 42.059 0.021 0.000 1.397 232 L HN 0.547 nan 8.230 nan 0.000 0.622 233 K N 3.185 123.590 120.400 0.009 0.000 2.149 233 K HA 0.423 4.742 4.320 -0.000 0.000 0.245 233 K C 0.573 177.179 176.600 0.009 0.000 1.024 233 K CA 0.529 56.820 56.287 0.007 0.000 0.899 233 K CB 0.375 32.879 32.500 0.005 0.000 1.038 233 K HN 0.629 nan 8.250 nan 0.000 0.496 234 D N -0.029 120.376 120.400 0.007 0.000 2.969 234 D HA 0.255 4.895 4.640 -0.000 0.000 0.317 234 D C 0.804 177.107 176.300 0.005 0.000 1.650 234 D CA 0.259 54.263 54.000 0.008 0.000 0.789 234 D CB -0.200 40.606 40.800 0.010 0.000 1.277 234 D HN 0.682 nan 8.370 nan 0.000 0.463 235 G N -0.454 108.348 108.800 0.003 0.000 2.609 235 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.235 235 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.235 235 G C 1.489 176.390 174.900 0.001 0.000 1.177 235 G CA 1.830 46.930 45.100 0.000 0.000 0.707 235 G HN 1.355 nan 8.290 nan 0.000 0.513 236 T N -0.670 113.885 114.554 0.002 0.000 3.685 236 T HA 0.376 4.726 4.350 -0.000 0.000 0.215 236 T C 1.633 176.334 174.700 0.002 0.000 0.797 236 T CA 1.301 63.402 62.100 0.002 0.000 1.962 236 T CB -0.055 68.815 68.868 0.003 0.000 2.541 236 T HN 0.449 nan 8.240 nan 0.000 0.359 237 N N -0.074 118.627 118.700 0.002 0.000 2.218 237 N HA 0.519 5.259 4.740 -0.000 0.000 0.231 237 N C -0.585 174.926 175.510 0.003 0.000 1.036 237 N CA 0.034 53.085 53.050 0.002 0.000 1.139 237 N CB 0.184 38.672 38.487 0.000 0.000 1.456 237 N HN 0.578 nan 8.380 nan 0.000 0.608 238 A N 0.462 123.284 122.820 0.004 0.000 2.599 238 A HA 0.406 4.726 4.320 -0.000 0.000 0.281 238 A C 0.391 177.980 177.584 0.009 0.000 1.137 238 A CA -0.525 51.516 52.037 0.006 0.000 0.767 238 A CB 0.693 19.695 19.000 0.003 0.000 1.266 238 A HN 0.164 nan 8.150 nan 0.000 0.420 239 V N 1.870 121.792 119.914 0.014 0.000 2.261 239 V HA 0.126 4.246 4.120 -0.000 0.000 0.246 239 V C 1.649 177.759 176.094 0.027 0.000 1.047 239 V CA 2.441 64.753 62.300 0.020 0.000 1.015 239 V CB -0.771 31.065 31.823 0.023 0.000 0.642 239 V HN 1.077 nan 8.190 nan 0.000 0.446 240 G N -1.668 107.151 108.800 0.031 0.000 2.815 240 G HA2 0.501 4.461 3.960 -0.000 0.000 0.305 240 G HA3 0.501 4.461 3.960 -0.000 0.000 0.305 240 G C -1.608 173.314 174.900 0.037 0.000 1.277 240 G CA -0.553 44.573 45.100 0.043 0.000 0.795 240 G HN 0.187 nan 8.290 nan 0.000 0.528 241 N N -1.001 117.728 118.700 0.050 0.000 2.545 241 N HA 0.635 5.374 4.740 -0.000 0.000 0.289 241 N C -0.960 174.568 175.510 0.030 0.000 1.279 241 N CA -0.722 52.347 53.050 0.032 0.000 0.824 241 N CB 2.033 40.536 38.487 0.027 0.000 1.395 241 N HN 0.439 nan 8.380 nan 0.000 0.526 242 R N 0.141 120.638 120.500 -0.005 0.000 2.332 242 R HA 0.395 4.735 4.340 -0.000 0.000 0.306 242 R C -0.974 175.262 176.300 -0.106 0.000 1.117 242 R CA -0.215 55.861 56.100 -0.039 0.000 1.108 242 R CB -0.225 30.055 30.300 -0.033 0.000 1.126 242 R HN 0.445 nan 8.270 nan 0.000 0.548 243 T N 3.236 117.674 114.554 -0.193 0.000 2.909 243 T HA 0.326 4.676 4.350 -0.000 0.000 0.289 243 T C -0.424 173.976 174.700 -0.500 0.000 1.005 243 T CA -0.363 61.538 62.100 -0.333 0.000 1.084 243 T CB 0.804 69.431 68.868 -0.401 0.000 0.975 243 T HN 0.415 nan 8.240 nan 0.000 0.509 244 R N 1.986 122.268 120.500 -0.363 0.000 2.502 244 R HA 0.627 4.967 4.340 -0.000 0.000 0.300 244 R C -1.790 174.356 176.300 -0.256 0.000 0.984 244 R CA -0.481 55.437 56.100 -0.303 0.000 0.882 244 R CB 1.031 31.231 30.300 -0.168 0.000 1.180 244 R HN 0.449 nan 8.270 nan 0.000 0.444 245 V N 4.511 124.281 119.914 -0.239 0.000 2.715 245 V HA 0.510 4.630 4.120 -0.000 0.000 0.310 245 V C -0.878 175.170 176.094 -0.076 0.000 1.054 245 V CA -0.739 61.481 62.300 -0.134 0.000 0.928 245 V CB 2.039 33.835 31.823 -0.044 0.000 1.007 245 V HN 0.824 nan 8.190 nan 0.000 0.437 246 K N 2.305 122.663 120.400 -0.070 0.000 2.565 246 K HA 0.626 4.946 4.320 -0.000 0.000 0.249 246 K C -0.941 175.647 176.600 -0.021 0.000 0.958 246 K CA -0.785 55.488 56.287 -0.023 0.000 0.806 246 K CB 2.026 34.527 32.500 0.003 0.000 1.194 246 K HN 0.490 nan 8.250 nan 0.000 0.434 247 V N 1.977 121.887 119.914 -0.007 0.000 2.364 247 V HA 0.053 4.173 4.120 -0.000 0.000 0.252 247 V C 1.219 177.289 176.094 -0.041 0.000 1.075 247 V CA -0.201 62.083 62.300 -0.027 0.000 1.033 247 V CB 0.026 31.826 31.823 -0.038 0.000 1.116 247 V HN 0.736 nan 8.190 nan 0.000 0.488 248 V N 1.610 121.530 119.914 0.009 0.000 2.759 248 V HA 0.152 4.271 4.120 -0.000 0.000 0.256 248 V C 0.930 176.939 176.094 -0.141 0.000 1.080 248 V CA 1.417 63.754 62.300 0.063 0.000 1.101 248 V CB -0.832 31.099 31.823 0.180 0.000 0.698 248 V HN 0.923 nan 8.190 nan 0.000 0.477 249 K N 0.664 120.983 120.400 -0.134 0.000 2.464 249 K HA 0.547 4.867 4.320 -0.000 0.000 0.253 249 K C -1.474 175.040 176.600 -0.144 0.000 0.933 249 K CA -0.627 55.553 56.287 -0.178 0.000 0.801 249 K CB 1.684 34.130 32.500 -0.089 0.000 1.271 249 K HN 0.230 nan 8.250 nan 0.000 0.430 250 N N 3.022 121.628 118.700 -0.158 0.000 3.321 250 N HA 0.085 4.825 4.740 -0.000 0.000 0.217 250 N C -0.953 174.508 175.510 -0.082 0.000 1.405 250 N CA -0.306 52.684 53.050 -0.100 0.000 0.799 250 N CB 0.891 39.314 38.487 -0.106 0.000 1.619 250 N HN 0.559 nan 8.380 nan 0.000 0.648 251 K N 0.971 121.343 120.400 -0.047 0.000 2.611 251 K HA 0.142 4.462 4.320 -0.000 0.000 0.193 251 K C 0.291 176.882 176.600 -0.014 0.000 1.026 251 K CA 0.248 56.519 56.287 -0.027 0.000 1.063 251 K CB -0.183 32.314 32.500 -0.005 0.000 0.839 251 K HN 0.531 nan 8.250 nan 0.000 0.505 252 C N -0.719 118.570 119.300 -0.018 0.000 3.392 252 C HA 0.401 4.861 4.460 -0.000 0.000 0.301 252 C C 0.728 175.712 174.990 -0.011 0.000 1.354 252 C CA -0.346 58.667 59.018 -0.008 0.000 1.732 252 C CB -0.579 27.160 27.740 -0.001 0.000 2.269 252 C HN 0.357 nan 8.230 nan 0.000 0.673 253 L N -0.973 120.237 121.223 -0.023 0.000 2.869 253 L HA 0.903 5.243 4.340 -0.000 0.000 0.265 253 L C -0.107 176.740 176.870 -0.038 0.000 1.011 253 L CA -0.242 54.586 54.840 -0.020 0.000 0.913 253 L CB -0.048 42.003 42.059 -0.013 0.000 1.490 253 L HN 0.209 nan 8.230 nan 0.000 0.410 254 A N 2.623 125.429 122.820 -0.024 0.000 2.566 254 A HA 0.546 4.866 4.320 -0.000 0.000 0.245 254 A C -1.544 175.996 177.584 -0.073 0.000 1.056 254 A CA 0.151 52.170 52.037 -0.030 0.000 0.757 254 A CB -0.840 18.168 19.000 0.012 0.000 0.979 254 A HN 0.974 nan 8.150 nan 0.000 0.508 255 P HA 0.447 nan 4.420 nan 0.000 0.302 255 P C -0.195 176.958 177.300 -0.245 0.000 1.307 255 P CA -0.341 62.544 63.100 -0.359 0.000 0.754 255 P CB 0.117 31.377 31.700 -0.733 0.000 1.298 256 F N -4.839 115.115 119.950 0.007 0.000 3.074 256 F HA -0.183 4.344 4.527 -0.000 0.000 0.289 256 F C 0.379 176.180 175.800 0.002 0.000 0.863 256 F CA 0.621 58.623 58.000 0.004 0.000 1.121 256 F CB -2.674 36.328 39.000 0.004 0.000 1.169 256 F HN 0.247 nan 8.300 nan 0.000 0.570 257 K N 1.048 121.509 120.400 0.102 0.000 2.182 257 K HA 0.639 4.959 4.320 -0.000 0.000 0.262 257 K C 0.060 176.689 176.600 0.048 0.000 0.957 257 K CA -0.546 55.782 56.287 0.068 0.000 0.842 257 K CB 1.303 33.824 32.500 0.036 0.000 1.099 257 K HN 0.410 nan 8.250 nan 0.000 0.438 258 Q N 1.278 121.101 119.800 0.039 0.000 2.458 258 Q HA 0.892 5.232 4.340 -0.000 0.000 0.282 258 Q C -1.364 174.642 176.000 0.011 0.000 1.106 258 Q CA -1.472 54.341 55.803 0.017 0.000 0.814 258 Q CB 2.186 30.927 28.738 0.005 0.000 1.425 258 Q HN 0.473 nan 8.270 nan 0.000 0.437 259 A N 0.763 123.578 122.820 -0.007 0.000 2.587 259 A HA 0.669 4.989 4.320 -0.000 0.000 0.293 259 A C -1.623 175.901 177.584 -0.101 0.000 1.087 259 A CA -0.744 51.294 52.037 0.003 0.000 0.692 259 A CB 2.074 21.127 19.000 0.088 0.000 1.291 259 A HN 0.755 nan 8.150 nan 0.000 0.407 260 E N -0.068 120.075 120.200 -0.094 0.000 2.293 260 E HA 0.699 5.049 4.350 -0.000 0.000 0.270 260 E C -1.530 175.003 176.600 -0.111 0.000 0.879 260 E CA -0.426 55.828 56.400 -0.243 0.000 0.756 260 E CB 2.317 31.936 29.700 -0.136 0.000 1.208 260 E HN 0.618 nan 8.360 nan 0.000 0.428 261 F N -1.374 118.566 119.950 -0.017 0.000 2.745 261 F HA 0.539 5.066 4.527 -0.000 0.000 0.316 261 F C -1.101 174.691 175.800 -0.012 0.000 1.155 261 F CA -1.323 56.663 58.000 -0.023 0.000 0.937 261 F CB 0.882 39.860 39.000 -0.038 0.000 1.361 261 F HN 0.084 nan 8.300 nan 0.000 0.472 262 D N 1.437 122.016 120.400 0.299 0.000 2.181 262 D HA 0.533 5.173 4.640 -0.000 0.000 0.248 262 D C -0.557 175.885 176.300 0.235 0.000 1.020 262 D CA 0.036 54.149 54.000 0.189 0.000 0.891 262 D CB 2.708 43.568 40.800 0.100 0.000 1.187 262 D HN 0.517 nan 8.370 nan 0.000 0.443 263 I N 2.472 123.157 120.570 0.191 0.000 2.495 263 I HA 0.076 4.246 4.170 -0.000 0.000 0.277 263 I C -0.514 175.686 176.117 0.137 0.000 1.045 263 I CA -0.767 60.649 61.300 0.193 0.000 1.135 263 I CB 1.127 39.264 38.000 0.229 0.000 1.241 263 I HN 0.043 nan 8.210 nan 0.000 0.469 264 L N 5.996 127.293 121.223 0.123 0.000 2.410 264 L HA 0.138 4.478 4.340 -0.000 0.000 0.273 264 L C 0.902 177.836 176.870 0.106 0.000 1.152 264 L CA 0.278 55.174 54.840 0.094 0.000 0.855 264 L CB -0.837 41.269 42.059 0.078 0.000 1.129 264 L HN 0.575 nan 8.230 nan 0.000 0.463 265 Y N 1.005 121.340 120.300 0.059 0.000 2.805 265 Y HA 0.303 4.853 4.550 -0.000 0.000 0.331 265 Y C 1.635 177.561 175.900 0.045 0.000 1.241 265 Y CA 0.071 58.182 58.100 0.019 0.000 1.546 265 Y CB -0.580 37.876 38.460 -0.007 0.000 1.248 265 Y HN 0.968 nan 8.280 nan 0.000 0.559 266 G N 1.358 110.170 108.800 0.020 0.000 2.322 266 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.264 266 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.264 266 G C 1.231 176.307 174.900 0.293 0.000 0.992 266 G CA 0.860 46.042 45.100 0.138 0.000 0.624 266 G HN 0.690 nan 8.290 nan 0.000 0.543 267 K N 0.404 120.941 120.400 0.230 0.000 2.202 267 K HA 0.405 4.725 4.320 -0.000 0.000 0.201 267 K C 1.688 178.388 176.600 0.168 0.000 1.051 267 K CA 1.366 57.748 56.287 0.158 0.000 0.977 267 K CB 0.023 32.582 32.500 0.099 0.000 0.792 267 K HN 1.572 nan 8.250 nan 0.000 0.469 268 G N 1.455 110.417 108.800 0.270 0.000 2.451 268 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.208 268 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.208 268 G C -0.532 174.512 174.900 0.241 0.000 1.248 268 G CA -0.596 44.664 45.100 0.267 0.000 0.989 268 G HN 0.087 nan 8.290 nan 0.000 0.559 269 I N 1.552 122.290 120.570 0.280 0.000 2.471 269 I HA 0.304 4.474 4.170 -0.000 0.000 0.286 269 I C 1.245 177.312 176.117 -0.082 0.000 1.079 269 I CA 0.373 61.638 61.300 -0.058 0.000 1.398 269 I CB 1.438 39.097 38.000 -0.569 0.000 1.403 269 I HN 0.492 nan 8.210 nan 0.000 0.530 270 S N 7.212 122.893 115.700 -0.032 0.000 3.065 270 S HA 0.059 4.529 4.470 -0.000 0.000 0.311 270 S C 1.501 176.054 174.600 -0.079 0.000 1.204 270 S CA -0.398 57.784 58.200 -0.030 0.000 1.040 270 S CB -0.232 62.973 63.200 0.009 0.000 1.436 270 S HN 0.686 nan 8.310 nan 0.000 0.532 271 R N 3.141 123.573 120.500 -0.112 0.000 2.112 271 R HA -0.197 4.143 4.340 -0.000 0.000 0.242 271 R C 1.408 177.656 176.300 -0.087 0.000 1.137 271 R CA 2.457 58.482 56.100 -0.126 0.000 0.944 271 R CB -0.418 29.814 30.300 -0.114 0.000 0.857 271 R HN 0.585 nan 8.270 nan 0.000 0.435 272 E N -0.399 119.761 120.200 -0.066 0.000 2.070 272 E HA -0.157 4.193 4.350 -0.000 0.000 0.197 272 E C 1.906 178.463 176.600 -0.072 0.000 1.004 272 E CA 1.650 58.014 56.400 -0.060 0.000 0.805 272 E CB -0.716 28.961 29.700 -0.040 0.000 0.744 272 E HN 0.651 nan 8.360 nan 0.000 0.451 273 G N -0.200 108.565 108.800 -0.059 0.000 2.469 273 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.220 273 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.220 273 G C 1.763 176.628 174.900 -0.058 0.000 1.136 273 G CA 1.194 46.258 45.100 -0.060 0.000 0.759 273 G HN 0.352 nan 8.290 nan 0.000 0.562 274 S N -0.422 115.251 115.700 -0.043 0.000 2.371 274 S HA 0.009 4.479 4.470 -0.000 0.000 0.224 274 S C 2.349 176.916 174.600 -0.055 0.000 1.029 274 S CA 0.446 58.629 58.200 -0.029 0.000 0.978 274 S CB -0.219 62.959 63.200 -0.037 0.000 0.833 274 S HN 0.119 nan 8.310 nan 0.000 0.466 275 L N 1.596 122.773 121.223 -0.076 0.000 2.081 275 L HA -0.102 4.238 4.340 -0.000 0.000 0.212 275 L C 2.088 178.892 176.870 -0.110 0.000 1.080 275 L CA 1.683 56.469 54.840 -0.090 0.000 0.754 275 L CB -1.285 40.715 42.059 -0.099 0.000 0.893 275 L HN 0.440 nan 8.230 nan 0.000 0.433 276 I N -0.878 119.608 120.570 -0.140 0.000 2.235 276 I HA -0.225 3.944 4.170 -0.000 0.000 0.241 276 I C 2.116 178.153 176.117 -0.134 0.000 1.085 276 I CA 0.847 62.025 61.300 -0.204 0.000 1.378 276 I CB -0.375 37.409 38.000 -0.361 0.000 1.076 276 I HN 0.168 nan 8.210 nan 0.000 0.415 277 D N 0.739 121.082 120.400 -0.094 0.000 2.149 277 D HA -0.176 4.464 4.640 -0.000 0.000 0.198 277 D C 2.182 178.479 176.300 -0.005 0.000 0.990 277 D CA 1.389 55.371 54.000 -0.030 0.000 0.839 277 D CB -0.083 40.712 40.800 -0.008 0.000 0.948 277 D HN 0.243 nan 8.370 nan 0.000 0.460 278 M N 0.071 119.662 119.600 -0.014 0.000 2.334 278 M HA 0.048 4.528 4.480 -0.000 0.000 0.266 278 M C 2.312 178.613 176.300 0.002 0.000 1.082 278 M CA 0.582 55.882 55.300 -0.001 0.000 1.141 278 M CB -1.096 31.500 32.600 -0.007 0.000 1.380 278 M HN -0.044 nan 8.290 nan 0.000 0.440 279 G N 0.913 109.702 108.800 -0.018 0.000 2.514 279 G HA2 -0.187 3.772 3.960 -0.000 0.000 0.217 279 G HA3 -0.187 3.772 3.960 -0.000 0.000 0.217 279 G C 1.536 176.461 174.900 0.042 0.000 1.198 279 G CA 1.889 46.987 45.100 -0.003 0.000 0.780 279 G HN 0.424 nan 8.290 nan 0.000 0.565 280 V N -1.326 118.619 119.914 0.052 0.000 2.407 280 V HA -0.028 4.092 4.120 -0.000 0.000 0.248 280 V C 1.374 177.510 176.094 0.071 0.000 1.055 280 V CA 2.169 64.524 62.300 0.092 0.000 1.049 280 V CB -0.469 31.436 31.823 0.138 0.000 0.662 280 V HN 0.170 nan 8.190 nan 0.000 0.455 281 D N 0.508 120.939 120.400 0.052 0.000 2.676 281 D HA 0.188 4.828 4.640 -0.000 0.000 0.239 281 D C 0.887 177.210 176.300 0.038 0.000 1.213 281 D CA 0.319 54.345 54.000 0.043 0.000 0.835 281 D CB 0.414 41.236 40.800 0.036 0.000 1.009 281 D HN 0.604 nan 8.370 nan 0.000 0.479 282 Q N -1.664 118.162 119.800 0.044 0.000 1.778 282 Q HA 0.113 4.452 4.340 -0.000 0.000 0.170 282 Q C 1.168 177.199 176.000 0.051 0.000 0.765 282 Q CA 0.244 56.071 55.803 0.041 0.000 0.842 282 Q CB 1.057 29.817 28.738 0.036 0.000 1.226 282 Q HN 0.331 nan 8.270 nan 0.000 0.387 283 G N 1.505 110.340 108.800 0.058 0.000 2.228 283 G HA2 -0.346 3.614 3.960 -0.000 0.000 0.270 283 G HA3 -0.346 3.614 3.960 -0.000 0.000 0.270 283 G C 1.000 175.951 174.900 0.085 0.000 0.976 283 G CA 0.919 46.057 45.100 0.064 0.000 0.636 283 G HN 0.363 nan 8.290 nan 0.000 0.542 284 L N -0.468 120.818 121.223 0.104 0.000 2.141 284 L HA 0.254 4.594 4.340 -0.000 0.000 0.209 284 L C 1.474 178.497 176.870 0.255 0.000 1.094 284 L CA 0.948 55.890 54.840 0.170 0.000 0.763 284 L CB -0.136 42.025 42.059 0.168 0.000 0.908 284 L HN 0.299 nan 8.230 nan 0.000 0.437 285 I N -0.586 120.100 120.570 0.193 0.000 2.474 285 I HA 0.356 4.526 4.170 -0.000 0.000 0.294 285 I C 0.488 176.717 176.117 0.186 0.000 1.005 285 I CA -0.439 60.996 61.300 0.224 0.000 1.113 285 I CB 1.712 39.803 38.000 0.153 0.000 1.289 285 I HN -0.051 nan 8.210 nan 0.000 0.436 286 R N 3.694 124.306 120.500 0.186 0.000 2.607 286 R HA 0.915 5.254 4.340 -0.000 0.000 0.261 286 R C -0.268 176.139 176.300 0.178 0.000 1.051 286 R CA -0.494 55.693 56.100 0.144 0.000 1.110 286 R CB 0.604 30.957 30.300 0.089 0.000 1.158 286 R HN 0.676 nan 8.270 nan 0.000 0.543 287 K N 0.913 121.371 120.400 0.097 0.000 2.646 287 K HA 0.485 4.805 4.320 -0.000 0.000 0.210 287 K C -0.226 176.364 176.600 -0.016 0.000 1.020 287 K CA -0.090 56.196 56.287 -0.002 0.000 1.040 287 K CB 0.617 33.105 32.500 -0.019 0.000 1.253 287 K HN 0.605 nan 8.250 nan 0.000 0.532 288 S N 1.448 117.162 115.700 0.023 0.000 3.122 288 S HA 0.418 4.888 4.470 -0.000 0.000 0.249 288 S C 0.899 175.544 174.600 0.075 0.000 1.334 288 S CA 0.203 58.429 58.200 0.044 0.000 1.251 288 S CB -0.773 62.449 63.200 0.036 0.000 1.034 288 S HN 1.868 nan 8.310 nan 0.000 0.478 289 G N 0.828 109.623 108.800 -0.010 0.000 3.273 289 G HA2 0.133 4.093 3.960 -0.000 0.000 0.325 289 G HA3 0.133 4.093 3.960 -0.000 0.000 0.325 289 G C 0.695 175.549 174.900 -0.076 0.000 0.960 289 G CA -0.393 44.689 45.100 -0.031 0.000 0.808 289 G HN 1.353 nan 8.290 nan 0.000 0.387 290 A N 0.683 123.350 122.820 -0.255 0.000 4.320 290 A HA -0.261 4.059 4.320 -0.000 0.000 0.253 290 A C 0.994 178.223 177.584 -0.591 0.000 0.699 290 A CA 2.300 54.100 52.037 -0.395 0.000 1.188 290 A CB -1.879 16.930 19.000 -0.318 0.000 1.126 290 A HN 2.001 nan 8.150 nan 0.000 0.699 291 W N -0.687 120.408 121.300 -0.341 0.000 2.338 291 W HA 0.619 5.279 4.660 -0.000 0.000 0.307 291 W C -0.193 176.112 176.519 -0.357 0.000 1.167 291 W CA -0.367 56.821 57.345 -0.263 0.000 1.208 291 W CB 0.469 29.851 29.460 -0.131 0.000 1.228 291 W HN 0.207 nan 8.180 nan 0.000 0.499 292 F N 2.885 122.964 119.950 0.216 0.000 2.388 292 F HA 0.338 4.865 4.527 -0.000 0.000 0.358 292 F C 0.694 176.570 175.800 0.127 0.000 1.122 292 F CA -0.829 57.241 58.000 0.116 0.000 1.056 292 F CB 1.165 40.181 39.000 0.026 0.000 1.155 292 F HN 0.028 nan 8.300 nan 0.000 0.461 293 T N 3.155 117.877 114.554 0.281 0.000 2.940 293 T HA 0.588 4.938 4.350 -0.000 0.000 0.288 293 T C -1.856 172.972 174.700 0.215 0.000 1.033 293 T CA -0.470 61.735 62.100 0.176 0.000 1.033 293 T CB 1.175 70.097 68.868 0.089 0.000 1.079 293 T HN 0.434 nan 8.240 nan 0.000 0.496 294 Y N 2.610 122.918 120.300 0.013 0.000 2.307 294 Y HA 0.384 4.934 4.550 -0.000 0.000 0.323 294 Y C -0.078 175.826 175.900 0.007 0.000 1.100 294 Y CA -0.894 57.212 58.100 0.011 0.000 1.140 294 Y CB 0.906 39.363 38.460 -0.004 0.000 1.159 294 Y HN 1.025 nan 8.280 nan 0.000 0.436 295 E N 4.780 124.674 120.200 -0.510 0.000 2.160 295 E HA -0.228 4.122 4.350 -0.000 0.000 0.180 295 E C 0.753 177.159 176.600 -0.323 0.000 1.452 295 E CA 1.591 57.681 56.400 -0.517 0.000 0.683 295 E CB -1.052 28.116 29.700 -0.886 0.000 1.072 295 E HN 1.446 nan 8.360 nan 0.000 0.332 296 G N 1.360 110.056 108.800 -0.173 0.000 3.185 296 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.242 296 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.242 296 G C -0.117 174.739 174.900 -0.073 0.000 1.754 296 G CA 0.055 45.090 45.100 -0.109 0.000 1.225 296 G HN 0.683 nan 8.290 nan 0.000 0.539 297 E N 2.466 122.637 120.200 -0.048 0.000 2.425 297 E HA 0.419 4.769 4.350 -0.000 0.000 0.258 297 E C 0.631 177.225 176.600 -0.010 0.000 1.151 297 E CA 0.239 56.628 56.400 -0.018 0.000 0.958 297 E CB 0.167 29.883 29.700 0.027 0.000 0.968 297 E HN 0.894 nan 8.360 nan 0.000 0.451 298 Q N 0.867 120.657 119.800 -0.017 0.000 2.299 298 Q HA 0.143 4.483 4.340 -0.000 0.000 0.246 298 Q C -0.064 175.866 176.000 -0.118 0.000 0.935 298 Q CA -0.710 55.099 55.803 0.011 0.000 0.887 298 Q CB 1.013 29.783 28.738 0.053 0.000 1.223 298 Q HN 0.514 nan 8.270 nan 0.000 0.439 299 L N 0.997 122.144 121.223 -0.127 0.000 2.253 299 L HA 0.419 4.759 4.340 -0.000 0.000 0.205 299 L C 0.855 177.552 176.870 -0.288 0.000 1.078 299 L CA 1.739 56.251 54.840 -0.546 0.000 0.805 299 L CB -0.073 41.822 42.059 -0.274 0.000 0.963 299 L HN 1.031 nan 8.230 nan 0.000 0.459 300 G N -1.335 107.533 108.800 0.113 0.000 2.341 300 G HA2 0.151 4.111 3.960 -0.000 0.000 0.293 300 G HA3 0.151 4.111 3.960 -0.000 0.000 0.293 300 G C -1.552 173.318 174.900 -0.050 0.000 1.298 300 G CA -0.701 44.472 45.100 0.121 0.000 0.868 300 G HN -0.116 nan 8.290 nan 0.000 0.540 301 Q N 0.127 119.698 119.800 -0.381 0.000 2.381 301 Q HA 0.538 4.878 4.340 -0.000 0.000 0.263 301 Q C 0.037 175.864 176.000 -0.289 0.000 1.030 301 Q CA 0.248 55.611 55.803 -0.733 0.000 0.772 301 Q CB 0.878 28.873 28.738 -1.240 0.000 1.232 301 Q HN 2.461 nan 8.270 nan 0.000 0.476 302 G N 3.141 111.868 108.800 -0.122 0.000 3.055 302 G HA2 -0.208 3.751 3.960 -0.000 0.000 0.686 302 G HA3 -0.208 3.751 3.960 -0.000 0.000 0.686 302 G C 0.034 175.154 174.900 0.366 0.000 1.087 302 G CA -0.104 45.045 45.100 0.082 0.000 0.779 302 G HN 0.740 nan 8.290 nan 0.000 0.599 303 K N 0.345 121.066 120.400 0.535 0.000 2.107 303 K HA -0.228 4.091 4.320 -0.000 0.000 0.211 303 K C 2.127 178.738 176.600 0.018 0.000 1.049 303 K CA 2.286 58.658 56.287 0.142 0.000 0.927 303 K CB -0.056 32.490 32.500 0.076 0.000 0.714 303 K HN 0.529 nan 8.250 nan 0.000 0.452 304 E N 0.577 120.809 120.200 0.053 0.000 2.047 304 E HA -0.147 4.203 4.350 -0.000 0.000 0.191 304 E C 1.842 178.466 176.600 0.040 0.000 0.987 304 E CA 0.870 57.288 56.400 0.029 0.000 0.799 304 E CB -0.301 29.415 29.700 0.026 0.000 0.752 304 E HN 0.396 nan 8.360 nan 0.000 0.449 305 N N 0.782 119.514 118.700 0.053 0.000 2.069 305 N HA -0.159 4.581 4.740 -0.000 0.000 0.191 305 N C 1.819 177.397 175.510 0.112 0.000 1.031 305 N CA 1.348 54.440 53.050 0.070 0.000 0.852 305 N CB -0.217 38.290 38.487 0.034 0.000 1.018 305 N HN 0.101 nan 8.380 nan 0.000 0.423 306 A N 1.919 124.793 122.820 0.090 0.000 1.849 306 A HA -0.204 4.116 4.320 -0.000 0.000 0.217 306 A C 2.294 179.909 177.584 0.053 0.000 1.202 306 A CA 1.531 53.586 52.037 0.029 0.000 0.629 306 A CB -0.837 18.030 19.000 -0.221 0.000 0.834 306 A HN 0.235 nan 8.150 nan 0.000 0.447 307 R N -0.642 119.845 120.500 -0.021 0.000 2.112 307 R HA -0.193 4.147 4.340 -0.000 0.000 0.242 307 R C 2.014 178.343 176.300 0.048 0.000 1.137 307 R CA 1.852 57.948 56.100 -0.007 0.000 0.944 307 R CB -0.424 29.862 30.300 -0.024 0.000 0.857 307 R HN 0.605 nan 8.270 nan 0.000 0.435 308 N N -0.121 118.615 118.700 0.061 0.000 2.272 308 N HA -0.208 4.531 4.740 -0.000 0.000 0.185 308 N C 1.490 177.050 175.510 0.084 0.000 1.014 308 N CA 1.192 54.277 53.050 0.058 0.000 0.870 308 N CB -0.268 38.253 38.487 0.057 0.000 0.975 308 N HN 0.204 nan 8.380 nan 0.000 0.433 309 F N 1.845 121.792 119.950 -0.004 0.000 2.074 309 F HA -0.062 4.465 4.527 -0.000 0.000 0.293 309 F C 2.097 177.892 175.800 -0.009 0.000 1.116 309 F CA 0.861 58.866 58.000 0.009 0.000 1.212 309 F CB -0.407 38.611 39.000 0.031 0.000 0.998 309 F HN -0.154 nan 8.300 nan 0.000 0.471 310 L N 0.334 121.739 121.223 0.303 0.000 2.081 310 L HA -0.209 4.131 4.340 -0.000 0.000 0.212 310 L C 2.777 179.631 176.870 -0.028 0.000 1.080 310 L CA 1.723 56.643 54.840 0.132 0.000 0.754 310 L CB -1.900 40.214 42.059 0.092 0.000 0.893 310 L HN 0.288 nan 8.230 nan 0.000 0.433 311 V N 0.793 120.690 119.914 -0.027 0.000 2.332 311 V HA -0.283 3.836 4.120 -0.000 0.000 0.248 311 V C 2.526 178.572 176.094 -0.079 0.000 1.055 311 V CA 2.335 64.608 62.300 -0.046 0.000 1.038 311 V CB -0.139 31.667 31.823 -0.028 0.000 0.651 311 V HN 0.726 nan 8.190 nan 0.000 0.450 312 E N -1.163 118.960 120.200 -0.127 0.000 2.099 312 E HA -0.065 4.284 4.350 -0.000 0.000 0.191 312 E C 1.062 177.547 176.600 -0.191 0.000 0.962 312 E CA 0.529 56.843 56.400 -0.144 0.000 0.826 312 E CB -0.558 29.055 29.700 -0.146 0.000 0.788 312 E HN 0.522 nan 8.360 nan 0.000 0.461 313 N N 1.634 120.133 118.700 -0.335 0.000 2.926 313 N HA 0.085 4.825 4.740 -0.000 0.000 0.284 313 N C 0.770 176.181 175.510 -0.164 0.000 1.303 313 N CA 0.561 53.411 53.050 -0.335 0.000 1.062 313 N CB 0.631 38.690 38.487 -0.714 0.000 1.389 313 N HN 0.304 nan 8.380 nan 0.000 0.538 314 A N 1.015 123.767 122.820 -0.113 0.000 2.093 314 A HA -0.238 4.082 4.320 -0.000 0.000 0.222 314 A C 2.001 179.561 177.584 -0.040 0.000 1.162 314 A CA 1.669 53.667 52.037 -0.065 0.000 0.655 314 A CB -0.187 18.779 19.000 -0.055 0.000 0.805 314 A HN 0.545 nan 8.150 nan 0.000 0.461 315 D N -0.124 120.255 120.400 -0.036 0.000 2.117 315 D HA -0.142 4.498 4.640 -0.000 0.000 0.198 315 D C 1.929 178.239 176.300 0.017 0.000 0.982 315 D CA 1.698 55.694 54.000 -0.007 0.000 0.828 315 D CB -0.912 39.888 40.800 -0.000 0.000 0.967 315 D HN 0.420 nan 8.370 nan 0.000 0.464 316 V N 1.073 121.009 119.914 0.037 0.000 2.488 316 V HA 0.003 4.123 4.120 -0.000 0.000 0.246 316 V C 2.648 178.739 176.094 -0.005 0.000 1.046 316 V CA 1.896 64.239 62.300 0.072 0.000 1.053 316 V CB -0.546 31.392 31.823 0.193 0.000 0.679 316 V HN 0.295 nan 8.190 nan 0.000 0.458 317 A N 0.341 123.155 122.820 -0.010 0.000 1.884 317 A HA -0.330 3.990 4.320 -0.000 0.000 0.219 317 A C 1.980 179.529 177.584 -0.058 0.000 1.197 317 A CA 2.477 54.486 52.037 -0.046 0.000 0.637 317 A CB -1.089 17.889 19.000 -0.037 0.000 0.827 317 A HN 0.681 nan 8.150 nan 0.000 0.450 318 D N -1.007 119.372 120.400 -0.035 0.000 2.178 318 D HA -0.155 4.484 4.640 -0.000 0.000 0.201 318 D C 1.855 178.143 176.300 -0.020 0.000 0.980 318 D CA 1.406 55.390 54.000 -0.027 0.000 0.842 318 D CB -0.317 40.474 40.800 -0.016 0.000 0.948 318 D HN 0.775 nan 8.370 nan 0.000 0.472 319 E N 0.745 120.940 120.200 -0.008 0.000 2.023 319 E HA -0.167 4.183 4.350 -0.000 0.000 0.196 319 E C 2.371 178.968 176.600 -0.006 0.000 1.003 319 E CA 0.845 57.259 56.400 0.023 0.000 0.809 319 E CB -0.043 29.707 29.700 0.085 0.000 0.755 319 E HN 0.211 nan 8.360 nan 0.000 0.449 320 I N 0.929 121.435 120.570 -0.108 0.000 2.127 320 I HA -0.282 3.888 4.170 -0.000 0.000 0.241 320 I C 2.762 178.836 176.117 -0.072 0.000 1.075 320 I CA 1.588 62.794 61.300 -0.157 0.000 1.334 320 I CB -0.586 37.217 38.000 -0.328 0.000 1.040 320 I HN 0.298 nan 8.210 nan 0.000 0.405 321 E N 1.798 121.957 120.200 -0.068 0.000 2.118 321 E HA -0.304 4.046 4.350 -0.000 0.000 0.195 321 E C 2.250 178.836 176.600 -0.024 0.000 0.992 321 E CA 1.519 57.891 56.400 -0.047 0.000 0.804 321 E CB -0.024 29.647 29.700 -0.049 0.000 0.741 321 E HN 0.401 nan 8.360 nan 0.000 0.458 322 K N 0.847 121.239 120.400 -0.014 0.000 2.026 322 K HA -0.193 4.127 4.320 -0.000 0.000 0.208 322 K C 2.034 178.640 176.600 0.011 0.000 1.048 322 K CA 1.597 57.885 56.287 0.001 0.000 0.929 322 K CB -0.005 32.501 32.500 0.009 0.000 0.713 322 K HN -0.018 nan 8.250 nan 0.000 0.439 323 K N 0.463 120.876 120.400 0.022 0.000 2.097 323 K HA -0.063 4.256 4.320 -0.000 0.000 0.205 323 K C 2.080 178.697 176.600 0.027 0.000 1.050 323 K CA 1.438 57.747 56.287 0.037 0.000 0.938 323 K CB -0.121 32.420 32.500 0.070 0.000 0.718 323 K HN 0.254 nan 8.250 nan 0.000 0.442 324 I N 1.193 121.771 120.570 0.015 0.000 2.614 324 I HA -0.239 3.931 4.170 -0.000 0.000 0.258 324 I C 1.811 177.933 176.117 0.008 0.000 1.189 324 I CA 1.198 62.504 61.300 0.011 0.000 1.462 324 I CB -0.122 37.877 38.000 -0.001 0.000 1.092 324 I HN 0.103 nan 8.210 nan 0.000 0.442 325 K N 0.630 121.033 120.400 0.005 0.000 2.314 325 K HA -0.018 4.301 4.320 -0.000 0.000 0.198 325 K C 1.586 178.191 176.600 0.008 0.000 1.045 325 K CA 0.642 56.931 56.287 0.004 0.000 0.988 325 K CB 0.104 32.603 32.500 -0.001 0.000 0.783 325 K HN 0.368 nan 8.250 nan 0.000 0.484 326 E N 0.680 120.888 120.200 0.013 0.000 2.371 326 E HA -0.106 4.244 4.350 -0.000 0.000 0.194 326 E C 1.624 178.234 176.600 0.017 0.000 1.012 326 E CA 0.613 57.023 56.400 0.015 0.000 0.860 326 E CB 0.245 29.957 29.700 0.019 0.000 0.811 326 E HN 0.043 nan 8.360 nan 0.000 0.502 327 K N 0.440 120.851 120.400 0.018 0.000 2.242 327 K HA 0.065 4.385 4.320 -0.000 0.000 0.200 327 K C 1.403 178.013 176.600 0.017 0.000 1.050 327 K CA 0.695 56.994 56.287 0.020 0.000 0.981 327 K CB 0.452 32.966 32.500 0.024 0.000 0.795 327 K HN 0.032 nan 8.250 nan 0.000 0.477 328 L N -2.534 118.697 121.223 0.014 0.000 2.678 328 L HA 0.412 4.752 4.340 -0.000 0.000 0.187 328 L C 0.733 177.608 176.870 0.010 0.000 1.073 328 L CA -0.097 54.750 54.840 0.012 0.000 0.883 328 L CB 0.223 42.290 42.059 0.012 0.000 1.501 328 L HN 0.267 nan 8.230 nan 0.000 0.488 329 G N 0.000 108.804 108.800 0.007 0.000 5.446 329 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 329 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 329 G CA 0.000 45.103 45.100 0.005 0.000 0.502 329 G HN 0.000 nan 8.290 nan 0.000 0.925