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 2ifc_1_B DATA FIRST_RESID 4 DATA SEQUENCE EEISKGLEDV NIKWTRLTTI DGNKGILRYG GYSVEDIIAS GAQDEEIQYL DATA SEQUENCE FLYGNLPTEQ ELRKYKETVQ KGYKIPDFVI NAIRQLPRES DAVAMQMAAV DATA SEQUENCE AAMAASETKF KWNKDTDRDV AAEMIGRMSA ITVNVYRHIM NMPAELPKPS DATA SEQUENCE DSYAESFLNA AFGRKATKEE IDAMNTALIL YTDHEVPAST TAGLVAVSTL DATA SEQUENCE SDMYSGITAA LAALKGPLHG GAAEAAIAQF DEIKDPAMVE KWFNDNIING DATA SEQUENCE KKRLMGFGHR VYKTYDPRAK IFKGIAEKLS SKKPEVHKVY EIATKLEDFG DATA SEQUENCE IKAFGSKGIY PNTDYFSGIV YMSIGFPLRN NIYTALFALS RVTGWQAHFI DATA SEQUENCE EYVEEQQRLI RPRAVYVGPA ERKYVPIAER VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 E HA 0.000 nan 4.350 nan 0.000 0.291 4 E C 0.000 176.607 176.600 0.012 0.000 1.382 4 E CA 0.000 56.409 56.400 0.015 0.000 0.976 4 E CB 0.000 29.710 29.700 0.017 0.000 0.812 5 E N 1.644 121.850 120.200 0.011 0.000 2.344 5 E HA 0.217 4.567 4.350 -0.000 0.000 0.270 5 E C -0.556 176.049 176.600 0.008 0.000 1.021 5 E CA -0.270 56.135 56.400 0.009 0.000 0.887 5 E CB 0.512 30.218 29.700 0.009 0.000 0.997 5 E HN 0.388 nan 8.360 nan 0.000 0.429 6 I N 3.498 124.072 120.570 0.006 0.000 2.342 6 I HA 0.024 4.194 4.170 -0.000 0.000 0.291 6 I C 0.210 176.329 176.117 0.003 0.000 1.010 6 I CA -0.278 61.025 61.300 0.004 0.000 1.308 6 I CB 1.504 39.504 38.000 0.001 0.000 1.400 6 I HN 0.394 nan 8.210 nan 0.000 0.488 7 S N 6.254 121.956 115.700 0.003 0.000 3.869 7 S HA 0.148 4.618 4.470 -0.000 0.000 0.241 7 S C 0.071 174.670 174.600 -0.002 0.000 1.363 7 S CA -0.590 57.611 58.200 0.002 0.000 0.894 7 S CB -0.594 62.607 63.200 0.003 0.000 1.519 7 S HN 0.413 nan 8.310 nan 0.000 0.470 8 K N 1.401 121.799 120.400 -0.002 0.000 2.436 8 K HA 0.257 4.577 4.320 -0.000 0.000 0.282 8 K C 1.332 177.927 176.600 -0.008 0.000 1.044 8 K CA 0.551 56.835 56.287 -0.006 0.000 1.028 8 K CB 0.114 32.611 32.500 -0.004 0.000 0.919 8 K HN 0.657 nan 8.250 nan 0.000 0.474 9 G N 3.089 111.881 108.800 -0.013 0.000 2.166 9 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.260 9 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.260 9 G C 0.474 175.362 174.900 -0.020 0.000 0.986 9 G CA 0.189 45.278 45.100 -0.019 0.000 0.683 9 G HN 0.741 nan 8.290 nan 0.000 0.527 10 L N -1.224 119.990 121.223 -0.015 0.000 3.970 10 L HA -0.216 4.123 4.340 -0.000 0.000 0.425 10 L C 0.920 177.785 176.870 -0.008 0.000 1.162 10 L CA 1.179 56.012 54.840 -0.012 0.000 0.968 10 L CB -1.347 40.701 42.059 -0.018 0.000 1.896 10 L HN 0.742 nan 8.230 nan 0.000 1.006 11 E N 1.229 121.425 120.200 -0.006 0.000 2.415 11 E HA -0.028 4.322 4.350 -0.000 0.000 0.263 11 E C 0.962 177.565 176.600 0.005 0.000 0.995 11 E CA 0.526 56.925 56.400 -0.001 0.000 0.915 11 E CB 0.374 30.075 29.700 0.002 0.000 0.951 11 E HN 0.270 nan 8.360 nan 0.000 0.449 12 D N 1.282 121.687 120.400 0.007 0.000 2.978 12 D HA -0.183 4.457 4.640 -0.000 0.000 0.205 12 D C -0.414 175.895 176.300 0.016 0.000 1.093 12 D CA 0.840 54.848 54.000 0.013 0.000 1.006 12 D CB -1.306 39.504 40.800 0.016 0.000 1.116 12 D HN 0.226 nan 8.370 nan 0.000 0.419 13 V N 1.932 121.854 119.914 0.012 0.000 2.555 13 V HA 0.099 4.219 4.120 -0.000 0.000 0.286 13 V C 0.772 176.878 176.094 0.021 0.000 1.044 13 V CA -0.280 62.030 62.300 0.016 0.000 1.026 13 V CB 1.245 33.073 31.823 0.009 0.000 0.981 13 V HN 0.066 nan 8.190 nan 0.000 0.480 14 N N 4.667 123.388 118.700 0.035 0.000 2.414 14 N HA 0.295 5.035 4.740 -0.000 0.000 0.256 14 N C 0.650 176.191 175.510 0.052 0.000 1.029 14 N CA -0.210 52.869 53.050 0.048 0.000 0.948 14 N CB 2.187 40.715 38.487 0.068 0.000 1.102 14 N HN 0.691 nan 8.380 nan 0.000 0.496 15 I N 1.656 122.251 120.570 0.042 0.000 3.427 15 I HA -0.002 4.168 4.170 -0.000 0.000 0.288 15 I C 0.372 176.541 176.117 0.086 0.000 1.249 15 I CA 0.651 61.974 61.300 0.038 0.000 1.421 15 I CB 0.250 38.240 38.000 -0.016 0.000 1.086 15 I HN 0.512 nan 8.210 nan 0.000 0.448 16 K N -0.262 120.190 120.400 0.087 0.000 2.578 16 K HA 0.204 4.524 4.320 -0.000 0.000 0.287 16 K C -1.423 175.235 176.600 0.097 0.000 1.010 16 K CA -0.951 55.375 56.287 0.065 0.000 0.889 16 K CB 0.669 33.218 32.500 0.081 0.000 1.514 16 K HN 0.089 nan 8.250 nan 0.000 0.424 17 W N 0.568 121.933 121.300 0.107 0.000 2.359 17 W HA 0.678 5.338 4.660 -0.000 0.000 0.344 17 W C -1.102 175.478 176.519 0.101 0.000 1.170 17 W CA -0.730 56.662 57.345 0.078 0.000 1.296 17 W CB 1.305 30.787 29.460 0.038 0.000 1.197 17 W HN 0.585 nan 8.180 nan 0.000 0.618 18 T N 1.410 116.239 114.554 0.458 0.000 2.956 18 T HA 0.350 4.700 4.350 -0.000 0.000 0.312 18 T C 0.300 175.186 174.700 0.310 0.000 1.151 18 T CA -0.630 61.662 62.100 0.319 0.000 1.024 18 T CB 1.520 70.532 68.868 0.241 0.000 1.140 18 T HN 0.542 nan 8.240 nan 0.000 0.473 19 R N 3.137 123.777 120.500 0.234 0.000 2.362 19 R HA 0.346 4.686 4.340 -0.000 0.000 0.227 19 R C 1.651 177.942 176.300 -0.015 0.000 0.905 19 R CA 0.043 56.207 56.100 0.106 0.000 1.067 19 R CB 0.211 30.569 30.300 0.097 0.000 1.078 19 R HN 0.494 nan 8.270 nan 0.000 0.516 20 L N -0.152 121.040 121.223 -0.052 0.000 2.127 20 L HA 0.082 4.422 4.340 -0.000 0.000 0.203 20 L C 0.317 177.135 176.870 -0.087 0.000 1.080 20 L CA 0.995 55.709 54.840 -0.211 0.000 0.768 20 L CB 0.174 42.064 42.059 -0.283 0.000 0.924 20 L HN -0.005 nan 8.230 nan 0.000 0.444 21 T N -0.504 114.120 114.554 0.117 0.000 3.041 21 T HA 0.394 4.744 4.350 -0.000 0.000 0.321 21 T C -0.631 174.171 174.700 0.170 0.000 1.184 21 T CA -0.642 61.603 62.100 0.243 0.000 1.050 21 T CB 2.165 71.277 68.868 0.407 0.000 1.159 21 T HN 0.051 nan 8.240 nan 0.000 0.469 22 T N 0.900 115.537 114.554 0.138 0.000 2.863 22 T HA 0.835 5.185 4.350 -0.000 0.000 0.285 22 T C -0.485 174.250 174.700 0.058 0.000 1.009 22 T CA -0.828 61.318 62.100 0.077 0.000 0.989 22 T CB 1.014 69.913 68.868 0.052 0.000 1.004 22 T HN 0.508 nan 8.240 nan 0.000 0.455 23 I N 1.999 122.568 120.570 -0.001 0.000 2.466 23 I HA 0.378 4.548 4.170 -0.000 0.000 0.289 23 I C -0.881 175.230 176.117 -0.010 0.000 1.026 23 I CA -0.813 60.463 61.300 -0.040 0.000 1.078 23 I CB 2.038 39.874 38.000 -0.273 0.000 1.249 23 I HN 0.638 nan 8.210 nan 0.000 0.429 24 D N 4.859 125.294 120.400 0.059 0.000 2.454 24 D HA 0.272 4.912 4.640 -0.000 0.000 0.225 24 D C 0.938 177.308 176.300 0.117 0.000 1.081 24 D CA -0.350 53.687 54.000 0.062 0.000 0.864 24 D CB 1.904 42.741 40.800 0.062 0.000 1.040 24 D HN 0.740 nan 8.370 nan 0.000 0.517 25 G N 3.558 112.396 108.800 0.063 0.000 2.511 25 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.217 25 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.217 25 G C 1.295 176.299 174.900 0.173 0.000 1.133 25 G CA 0.048 45.221 45.100 0.121 0.000 0.792 25 G HN 0.421 nan 8.290 nan 0.000 0.539 26 N N 0.913 119.681 118.700 0.113 0.000 2.250 26 N HA -0.012 4.728 4.740 -0.000 0.000 0.181 26 N C 1.866 177.424 175.510 0.079 0.000 1.017 26 N CA 0.793 53.902 53.050 0.097 0.000 0.866 26 N CB -0.087 38.443 38.487 0.072 0.000 0.985 26 N HN 0.347 nan 8.380 nan 0.000 0.429 27 K N -0.116 120.328 120.400 0.073 0.000 2.361 27 K HA 0.179 4.499 4.320 -0.000 0.000 0.194 27 K C 0.507 177.129 176.600 0.038 0.000 1.032 27 K CA 0.319 56.630 56.287 0.041 0.000 1.048 27 K CB 0.657 33.174 32.500 0.028 0.000 0.842 27 K HN 0.132 nan 8.250 nan 0.000 0.526 28 G N 2.655 111.522 108.800 0.112 0.000 2.272 28 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.280 28 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.280 28 G C -0.200 174.725 174.900 0.041 0.000 1.067 28 G CA -0.122 45.025 45.100 0.078 0.000 0.902 28 G HN 0.223 nan 8.290 nan 0.000 0.500 29 I N -0.293 120.349 120.570 0.120 0.000 2.354 29 I HA 0.559 4.728 4.170 -0.000 0.000 0.292 29 I C 0.050 176.251 176.117 0.139 0.000 0.989 29 I CA -1.167 60.176 61.300 0.072 0.000 1.188 29 I CB 1.692 39.715 38.000 0.037 0.000 1.342 29 I HN 0.094 nan 8.210 nan 0.000 0.457 30 L N 7.747 129.021 121.223 0.084 0.000 2.298 30 L HA 0.554 4.894 4.340 -0.000 0.000 0.284 30 L C -0.626 176.221 176.870 -0.038 0.000 1.013 30 L CA -0.141 54.752 54.840 0.088 0.000 0.824 30 L CB 0.678 42.809 42.059 0.120 0.000 1.221 30 L HN 0.519 nan 8.230 nan 0.000 0.418 31 R N 4.882 125.397 120.500 0.024 0.000 2.599 31 R HA 0.414 4.754 4.340 -0.000 0.000 0.295 31 R C -1.466 174.952 176.300 0.196 0.000 0.963 31 R CA -0.595 55.517 56.100 0.021 0.000 0.883 31 R CB 1.828 32.140 30.300 0.020 0.000 1.171 31 R HN 0.573 nan 8.270 nan 0.000 0.450 32 Y N 0.547 120.924 120.300 0.127 0.000 2.434 32 Y HA 0.202 4.752 4.550 -0.000 0.000 0.341 32 Y C 1.295 177.186 175.900 -0.015 0.000 0.965 32 Y CA -0.665 57.484 58.100 0.082 0.000 1.205 32 Y CB 1.856 40.464 38.460 0.247 0.000 1.121 32 Y HN 1.031 nan 8.280 nan 0.000 0.507 33 G N 2.478 111.274 108.800 -0.008 0.000 2.341 33 G HA2 -0.144 3.816 3.960 -0.000 0.000 0.292 33 G HA3 -0.144 3.816 3.960 -0.000 0.000 0.292 33 G C 1.002 175.805 174.900 -0.162 0.000 1.021 33 G CA 0.668 45.718 45.100 -0.083 0.000 0.905 33 G HN 1.424 nan 8.290 nan 0.000 0.508 34 G N -2.434 106.272 108.800 -0.158 0.000 2.217 34 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.246 34 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.246 34 G C 0.305 174.987 174.900 -0.364 0.000 0.990 34 G CA 0.535 45.456 45.100 -0.299 0.000 0.627 34 G HN 1.269 nan 8.290 nan 0.000 0.522 35 Y N 2.353 122.662 120.300 0.014 0.000 2.326 35 Y HA 0.552 5.102 4.550 -0.000 0.000 0.337 35 Y C 1.112 176.989 175.900 -0.038 0.000 1.023 35 Y CA -0.227 57.874 58.100 0.001 0.000 1.143 35 Y CB 1.480 39.955 38.460 0.026 0.000 1.183 35 Y HN 0.334 nan 8.280 nan 0.000 0.485 36 S N 1.323 117.068 115.700 0.074 0.000 2.592 36 S HA 0.145 4.615 4.470 -0.000 0.000 0.271 36 S C 1.133 175.685 174.600 -0.080 0.000 1.326 36 S CA -0.362 57.821 58.200 -0.029 0.000 1.024 36 S CB 1.221 64.400 63.200 -0.036 0.000 0.921 36 S HN 0.732 nan 8.310 nan 0.000 0.527 37 V N -0.247 119.553 119.914 -0.191 0.000 2.515 37 V HA -0.055 4.065 4.120 -0.000 0.000 0.250 37 V C 2.025 178.024 176.094 -0.157 0.000 1.058 37 V CA 1.665 63.823 62.300 -0.237 0.000 1.064 37 V CB -1.491 30.122 31.823 -0.351 0.000 0.675 37 V HN 0.831 nan 8.190 nan 0.000 0.461 38 E N 1.248 121.368 120.200 -0.132 0.000 2.058 38 E HA -0.218 4.132 4.350 -0.000 0.000 0.194 38 E C 1.931 178.483 176.600 -0.079 0.000 0.997 38 E CA 1.922 58.255 56.400 -0.111 0.000 0.801 38 E CB -0.542 29.099 29.700 -0.098 0.000 0.746 38 E HN 0.772 nan 8.360 nan 0.000 0.450 39 D N 0.152 120.523 120.400 -0.049 0.000 2.084 39 D HA -0.125 4.515 4.640 -0.000 0.000 0.194 39 D C 1.819 178.102 176.300 -0.029 0.000 0.990 39 D CA 1.020 55.008 54.000 -0.019 0.000 0.826 39 D CB -0.164 40.655 40.800 0.031 0.000 0.971 39 D HN 0.128 nan 8.370 nan 0.000 0.453 40 I N 0.350 120.901 120.570 -0.030 0.000 2.194 40 I HA -0.276 3.894 4.170 -0.000 0.000 0.246 40 I C 2.133 178.220 176.117 -0.050 0.000 1.093 40 I CA 0.643 61.917 61.300 -0.044 0.000 1.355 40 I CB -0.183 37.807 38.000 -0.016 0.000 1.046 40 I HN 0.186 nan 8.210 nan 0.000 0.413 41 I N 0.663 121.192 120.570 -0.068 0.000 2.333 41 I HA -0.150 4.020 4.170 -0.000 0.000 0.246 41 I C 2.792 178.872 176.117 -0.061 0.000 1.106 41 I CA 1.413 62.669 61.300 -0.073 0.000 1.411 41 I CB -1.513 36.417 38.000 -0.116 0.000 1.082 41 I HN 0.146 nan 8.210 nan 0.000 0.420 42 A N 0.263 123.045 122.820 -0.063 0.000 2.070 42 A HA -0.118 4.202 4.320 -0.000 0.000 0.220 42 A C 2.327 179.886 177.584 -0.041 0.000 1.159 42 A CA 1.676 53.681 52.037 -0.053 0.000 0.656 42 A CB -0.513 18.455 19.000 -0.052 0.000 0.800 42 A HN 0.435 nan 8.150 nan 0.000 0.453 43 S N -1.457 114.219 115.700 -0.040 0.000 2.575 43 S HA 0.361 4.830 4.470 -0.000 0.000 0.215 43 S C 1.322 175.901 174.600 -0.035 0.000 0.966 43 S CA 0.550 58.728 58.200 -0.038 0.000 0.911 43 S CB 0.070 63.243 63.200 -0.045 0.000 0.780 43 S HN 1.589 nan 8.310 nan 0.000 0.514 44 G N 2.034 110.815 108.800 -0.031 0.000 2.221 44 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.265 44 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.265 44 G C 0.213 175.105 174.900 -0.014 0.000 1.041 44 G CA -0.013 45.076 45.100 -0.019 0.000 0.807 44 G HN 0.872 nan 8.290 nan 0.000 0.502 45 A N -0.645 122.161 122.820 -0.024 0.000 2.555 45 A HA 0.485 4.805 4.320 -0.000 0.000 0.233 45 A C 0.779 178.369 177.584 0.011 0.000 1.060 45 A CA 0.698 52.722 52.037 -0.022 0.000 0.759 45 A CB 0.257 19.233 19.000 -0.040 0.000 0.995 45 A HN 0.717 nan 8.150 nan 0.000 0.506 46 Q N 0.438 120.249 119.800 0.017 0.000 2.293 46 Q HA 0.152 4.492 4.340 -0.000 0.000 0.251 46 Q C 0.231 176.268 176.000 0.061 0.000 0.930 46 Q CA -0.100 55.734 55.803 0.051 0.000 0.893 46 Q CB 0.956 29.728 28.738 0.055 0.000 1.215 46 Q HN 0.857 nan 8.270 nan 0.000 0.425 47 D N 2.140 122.594 120.400 0.089 0.000 2.149 47 D HA -0.203 4.437 4.640 -0.000 0.000 0.198 47 D C 0.846 177.174 176.300 0.048 0.000 0.990 47 D CA 1.596 55.642 54.000 0.076 0.000 0.839 47 D CB 0.439 41.300 40.800 0.102 0.000 0.948 47 D HN 0.575 nan 8.370 nan 0.000 0.460 48 E N 0.215 120.465 120.200 0.083 0.000 2.204 48 E HA -0.127 4.223 4.350 -0.000 0.000 0.195 48 E C 1.969 178.600 176.600 0.052 0.000 0.990 48 E CA 0.845 57.321 56.400 0.127 0.000 0.821 48 E CB -0.097 29.747 29.700 0.239 0.000 0.750 48 E HN 0.486 nan 8.360 nan 0.000 0.477 49 E N 0.095 120.310 120.200 0.025 0.000 2.106 49 E HA -0.152 4.198 4.350 -0.000 0.000 0.192 49 E C 1.710 178.327 176.600 0.030 0.000 0.984 49 E CA 0.678 57.068 56.400 -0.018 0.000 0.806 49 E CB 0.037 29.709 29.700 -0.046 0.000 0.750 49 E HN 0.236 nan 8.360 nan 0.000 0.458 50 I N 1.285 121.891 120.570 0.061 0.000 2.333 50 I HA -0.186 3.984 4.170 -0.000 0.000 0.246 50 I C 2.268 178.484 176.117 0.165 0.000 1.106 50 I CA 1.190 62.579 61.300 0.148 0.000 1.411 50 I CB -1.239 36.871 38.000 0.183 0.000 1.082 50 I HN 0.132 nan 8.210 nan 0.000 0.420 51 Q N 0.015 119.836 119.800 0.036 0.000 2.045 51 Q HA -0.283 4.057 4.340 -0.000 0.000 0.206 51 Q C 2.329 178.294 176.000 -0.059 0.000 0.991 51 Q CA 2.220 58.016 55.803 -0.011 0.000 0.851 51 Q CB -0.604 28.144 28.738 0.017 0.000 0.911 51 Q HN 0.492 nan 8.270 nan 0.000 0.418 52 Y N 1.238 121.299 120.300 -0.398 0.000 2.114 52 Y HA -0.307 4.243 4.550 -0.000 0.000 0.282 52 Y C 2.208 178.099 175.900 -0.015 0.000 1.165 52 Y CA 1.484 59.349 58.100 -0.392 0.000 1.148 52 Y CB -0.278 37.867 38.460 -0.525 0.000 0.972 52 Y HN 0.161 nan 8.280 nan 0.000 0.504 53 L N -0.463 120.883 121.223 0.206 0.000 2.051 53 L HA -0.278 4.062 4.340 -0.000 0.000 0.214 53 L C 2.011 178.865 176.870 -0.027 0.000 1.076 53 L CA 1.971 56.890 54.840 0.132 0.000 0.758 53 L CB -1.149 40.981 42.059 0.118 0.000 0.890 53 L HN 0.253 nan 8.230 nan 0.000 0.433 54 F N -0.814 119.088 119.950 -0.081 0.000 2.171 54 F HA -0.156 4.371 4.527 -0.000 0.000 0.300 54 F C 2.176 177.866 175.800 -0.185 0.000 1.090 54 F CA 1.552 59.466 58.000 -0.142 0.000 1.293 54 F CB -0.296 38.591 39.000 -0.188 0.000 1.013 54 F HN 0.043 nan 8.300 nan 0.000 0.486 55 L N -2.547 118.618 121.223 -0.096 0.000 2.341 55 L HA -0.110 4.230 4.340 -0.000 0.000 0.214 55 L C 1.227 177.721 176.870 -0.627 0.000 1.115 55 L CA 0.935 55.565 54.840 -0.350 0.000 0.820 55 L CB -0.293 41.523 42.059 -0.406 0.000 0.944 55 L HN 0.152 nan 8.230 nan 0.000 0.452 56 Y N -1.441 118.681 120.300 -0.297 0.000 2.423 56 Y HA 0.313 4.862 4.550 -0.000 0.000 0.257 56 Y C 1.790 177.620 175.900 -0.117 0.000 1.087 56 Y CA 0.385 58.316 58.100 -0.282 0.000 1.258 56 Y CB 1.029 39.109 38.460 -0.633 0.000 1.237 56 Y HN 0.095 nan 8.280 nan 0.000 0.517 57 G N 0.378 109.185 108.800 0.013 0.000 2.217 57 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.246 57 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.246 57 G C -0.094 174.853 174.900 0.078 0.000 0.990 57 G CA 0.082 45.187 45.100 0.008 0.000 0.627 57 G HN 0.294 nan 8.290 nan 0.000 0.522 58 N N -0.658 118.143 118.700 0.168 0.000 2.416 58 N HA 0.532 5.272 4.740 -0.000 0.000 0.276 58 N C -0.102 175.564 175.510 0.260 0.000 1.261 58 N CA -0.727 52.448 53.050 0.208 0.000 0.790 58 N CB 1.510 40.101 38.487 0.174 0.000 1.554 58 N HN 0.138 nan 8.380 nan 0.000 0.481 59 L N 2.104 123.426 121.223 0.164 0.000 2.485 59 L HA 0.181 4.521 4.340 -0.000 0.000 0.275 59 L C -1.692 175.128 176.870 -0.083 0.000 1.207 59 L CA -0.977 53.880 54.840 0.028 0.000 0.855 59 L CB 0.026 42.031 42.059 -0.089 0.000 1.114 59 L HN 0.292 nan 8.230 nan 0.000 0.485 60 P HA 0.132 nan 4.420 nan 0.000 0.277 60 P C -0.587 176.494 177.300 -0.365 0.000 1.240 60 P CA -0.518 62.143 63.100 -0.732 0.000 0.798 60 P CB 0.848 31.878 31.700 -1.116 0.000 0.979 61 T N -2.348 112.018 114.554 -0.314 0.000 2.849 61 T HA 0.093 4.443 4.350 -0.000 0.000 0.284 61 T C 1.229 175.819 174.700 -0.183 0.000 1.004 61 T CA -0.467 61.524 62.100 -0.182 0.000 1.021 61 T CB 0.800 69.596 68.868 -0.121 0.000 1.013 61 T HN 0.528 nan 8.240 nan 0.000 0.527 62 E N 0.633 120.764 120.200 -0.114 0.000 2.118 62 E HA -0.263 4.087 4.350 -0.000 0.000 0.195 62 E C 2.191 178.745 176.600 -0.077 0.000 0.992 62 E CA 1.516 57.865 56.400 -0.085 0.000 0.804 62 E CB -0.046 29.622 29.700 -0.053 0.000 0.741 62 E HN 0.790 nan 8.360 nan 0.000 0.458 63 Q N 0.537 120.294 119.800 -0.072 0.000 2.050 63 Q HA -0.207 4.133 4.340 -0.000 0.000 0.202 63 Q C 1.801 177.759 176.000 -0.070 0.000 0.980 63 Q CA 1.493 57.264 55.803 -0.054 0.000 0.840 63 Q CB -0.608 28.108 28.738 -0.038 0.000 0.898 63 Q HN 0.371 nan 8.270 nan 0.000 0.424 64 E N 1.081 121.202 120.200 -0.131 0.000 2.085 64 E HA -0.106 4.244 4.350 -0.000 0.000 0.194 64 E C 2.223 178.716 176.600 -0.179 0.000 0.994 64 E CA 1.069 57.355 56.400 -0.191 0.000 0.801 64 E CB -0.133 29.328 29.700 -0.398 0.000 0.743 64 E HN 0.258 nan 8.360 nan 0.000 0.453 65 L N 0.693 121.784 121.223 -0.219 0.000 2.093 65 L HA -0.179 4.161 4.340 -0.000 0.000 0.208 65 L C 2.382 179.283 176.870 0.052 0.000 1.085 65 L CA 1.262 56.048 54.840 -0.089 0.000 0.755 65 L CB -0.142 41.846 42.059 -0.118 0.000 0.904 65 L HN 0.145 nan 8.230 nan 0.000 0.435 66 R N -0.155 120.353 120.500 0.012 0.000 2.073 66 R HA -0.238 4.102 4.340 -0.000 0.000 0.234 66 R C 2.273 178.597 176.300 0.039 0.000 1.134 66 R CA 1.608 57.725 56.100 0.027 0.000 0.952 66 R CB -0.385 29.921 30.300 0.009 0.000 0.850 66 R HN 0.306 nan 8.270 nan 0.000 0.433 67 K N 0.353 120.779 120.400 0.044 0.000 2.002 67 K HA -0.237 4.083 4.320 -0.000 0.000 0.209 67 K C 2.162 178.814 176.600 0.086 0.000 1.048 67 K CA 1.604 57.924 56.287 0.056 0.000 0.930 67 K CB -0.333 32.203 32.500 0.060 0.000 0.714 67 K HN 0.089 nan 8.250 nan 0.000 0.438 68 Y N 1.829 122.163 120.300 0.056 0.000 2.114 68 Y HA -0.296 4.254 4.550 -0.000 0.000 0.282 68 Y C 1.908 177.858 175.900 0.083 0.000 1.165 68 Y CA 2.169 60.345 58.100 0.126 0.000 1.148 68 Y CB -0.089 38.522 38.460 0.251 0.000 0.972 68 Y HN 0.041 nan 8.280 nan 0.000 0.504 69 K N -0.022 120.374 120.400 -0.008 0.000 2.103 69 K HA -0.200 4.120 4.320 -0.000 0.000 0.207 69 K C 2.049 178.563 176.600 -0.143 0.000 1.048 69 K CA 1.785 58.029 56.287 -0.072 0.000 0.930 69 K CB -0.188 32.349 32.500 0.062 0.000 0.716 69 K HN 0.508 nan 8.250 nan 0.000 0.444 70 E N -0.003 120.141 120.200 -0.094 0.000 2.051 70 E HA -0.160 4.190 4.350 -0.000 0.000 0.192 70 E C 2.060 178.572 176.600 -0.147 0.000 0.991 70 E CA 1.564 57.906 56.400 -0.097 0.000 0.799 70 E CB -0.162 29.512 29.700 -0.044 0.000 0.748 70 E HN 0.304 nan 8.360 nan 0.000 0.449 71 T N 1.367 115.827 114.554 -0.157 0.000 2.635 71 T HA -0.164 4.186 4.350 -0.000 0.000 0.267 71 T C 2.179 176.743 174.700 -0.227 0.000 1.040 71 T CA 1.442 63.447 62.100 -0.159 0.000 1.156 71 T CB -0.414 68.376 68.868 -0.132 0.000 0.863 71 T HN -0.023 nan 8.240 nan 0.000 0.430 72 V N 1.569 121.262 119.914 -0.369 0.000 2.332 72 V HA -0.259 3.861 4.120 -0.000 0.000 0.248 72 V C 2.603 178.460 176.094 -0.395 0.000 1.055 72 V CA 1.818 63.924 62.300 -0.324 0.000 1.038 72 V CB -0.752 30.867 31.823 -0.340 0.000 0.651 72 V HN 0.531 nan 8.190 nan 0.000 0.450 73 Q N -0.505 118.991 119.800 -0.506 0.000 2.291 73 Q HA -0.219 4.121 4.340 -0.000 0.000 0.206 73 Q C 2.245 177.984 176.000 -0.435 0.000 0.976 73 Q CA 1.226 56.555 55.803 -0.790 0.000 0.875 73 Q CB -0.215 28.253 28.738 -0.450 0.000 0.927 73 Q HN 0.619 nan 8.270 nan 0.000 0.450 74 K N -0.261 120.004 120.400 -0.225 0.000 2.152 74 K HA -0.140 4.180 4.320 -0.000 0.000 0.206 74 K C 1.978 178.549 176.600 -0.048 0.000 1.048 74 K CA 1.164 57.394 56.287 -0.095 0.000 0.933 74 K CB -0.252 32.217 32.500 -0.052 0.000 0.721 74 K HN 0.291 nan 8.250 nan 0.000 0.447 75 G N -0.255 108.504 108.800 -0.068 0.000 2.509 75 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.218 75 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.218 75 G C 1.063 176.081 174.900 0.197 0.000 1.124 75 G CA 0.273 45.411 45.100 0.062 0.000 0.776 75 G HN 0.372 nan 8.290 nan 0.000 0.547 76 Y N 0.877 121.203 120.300 0.043 0.000 2.421 76 Y HA -0.019 4.531 4.550 -0.000 0.000 0.292 76 Y C 0.966 176.875 175.900 0.015 0.000 1.136 76 Y CA 0.373 58.491 58.100 0.031 0.000 1.255 76 Y CB 0.193 38.669 38.460 0.028 0.000 0.991 76 Y HN 0.160 nan 8.280 nan 0.000 0.552 77 K N 1.775 122.272 120.400 0.162 0.000 2.248 77 K HA 0.453 4.773 4.320 -0.000 0.000 0.281 77 K C -0.741 175.885 176.600 0.043 0.000 1.054 77 K CA -0.314 56.022 56.287 0.082 0.000 0.903 77 K CB 0.700 33.235 32.500 0.059 0.000 1.077 77 K HN 0.223 nan 8.250 nan 0.000 0.474 78 I N -1.543 119.031 120.570 0.006 0.000 2.828 78 I HA 0.631 4.801 4.170 -0.000 0.000 0.302 78 I C -2.592 173.463 176.117 -0.104 0.000 1.101 78 I CA -2.970 58.297 61.300 -0.056 0.000 1.031 78 I CB 1.961 39.919 38.000 -0.069 0.000 1.231 78 I HN 0.338 nan 8.210 nan 0.000 0.427 79 P HA 0.202 nan 4.420 nan 0.000 0.272 79 P C -0.374 176.786 177.300 -0.234 0.000 1.223 79 P CA -0.057 62.925 63.100 -0.197 0.000 0.784 79 P CB 0.601 32.106 31.700 -0.324 0.000 0.923 80 D N 0.311 120.662 120.400 -0.081 0.000 2.158 80 D HA -0.172 4.468 4.640 -0.000 0.000 0.197 80 D C 1.504 177.777 176.300 -0.045 0.000 0.995 80 D CA 1.366 55.342 54.000 -0.041 0.000 0.846 80 D CB -0.600 40.218 40.800 0.029 0.000 0.941 80 D HN 0.539 nan 8.370 nan 0.000 0.456 81 F N -0.330 119.605 119.950 -0.025 0.000 2.234 81 F HA -0.086 4.441 4.527 -0.000 0.000 0.299 81 F C 1.964 177.743 175.800 -0.035 0.000 1.087 81 F CA 0.500 58.482 58.000 -0.031 0.000 1.340 81 F CB -0.927 38.054 39.000 -0.031 0.000 1.031 81 F HN -0.163 nan 8.300 nan 0.000 0.500 82 V N 1.673 121.101 119.914 -0.811 0.000 2.295 82 V HA -0.286 3.834 4.120 -0.000 0.000 0.246 82 V C 2.603 178.564 176.094 -0.221 0.000 1.049 82 V CA 2.144 64.148 62.300 -0.494 0.000 1.024 82 V CB -0.706 30.781 31.823 -0.560 0.000 0.648 82 V HN 0.449 nan 8.190 nan 0.000 0.447 83 I N 0.596 121.050 120.570 -0.192 0.000 2.208 83 I HA -0.268 3.902 4.170 -0.000 0.000 0.245 83 I C 2.399 178.455 176.117 -0.102 0.000 1.097 83 I CA 1.971 63.203 61.300 -0.113 0.000 1.363 83 I CB -0.495 37.454 38.000 -0.085 0.000 1.051 83 I HN 0.372 nan 8.210 nan 0.000 0.413 84 N N 1.030 119.685 118.700 -0.075 0.000 2.244 84 N HA -0.111 4.629 4.740 -0.000 0.000 0.183 84 N C 1.796 177.272 175.510 -0.056 0.000 1.016 84 N CA 1.276 54.293 53.050 -0.055 0.000 0.866 84 N CB -0.085 38.406 38.487 0.006 0.000 0.980 84 N HN 0.317 nan 8.380 nan 0.000 0.430 85 A N 0.149 122.952 122.820 -0.027 0.000 1.986 85 A HA -0.131 4.189 4.320 -0.000 0.000 0.220 85 A C 2.105 179.658 177.584 -0.052 0.000 1.171 85 A CA 1.197 53.226 52.037 -0.014 0.000 0.640 85 A CB -0.622 18.383 19.000 0.008 0.000 0.811 85 A HN 0.398 nan 8.150 nan 0.000 0.451 86 I N -1.568 118.946 120.570 -0.094 0.000 2.270 86 I HA -0.126 4.044 4.170 -0.000 0.000 0.239 86 I C 2.566 178.467 176.117 -0.360 0.000 1.080 86 I CA 0.941 62.165 61.300 -0.127 0.000 1.383 86 I CB -0.322 37.628 38.000 -0.083 0.000 1.097 86 I HN 0.159 nan 8.210 nan 0.000 0.420 87 R N 1.064 121.279 120.500 -0.474 0.000 2.189 87 R HA -0.150 4.190 4.340 -0.000 0.000 0.218 87 R C 2.122 178.141 176.300 -0.469 0.000 1.074 87 R CA 1.012 56.603 56.100 -0.847 0.000 0.991 87 R CB -0.309 29.745 30.300 -0.409 0.000 0.883 87 R HN 0.576 nan 8.270 nan 0.000 0.457 88 Q N 0.525 120.195 119.800 -0.215 0.000 2.435 88 Q HA 0.028 4.368 4.340 -0.000 0.000 0.207 88 Q C 0.250 176.238 176.000 -0.021 0.000 0.956 88 Q CA 0.451 56.206 55.803 -0.080 0.000 0.917 88 Q CB 0.054 28.767 28.738 -0.041 0.000 0.997 88 Q HN 0.252 nan 8.270 nan 0.000 0.497 89 L N 2.362 123.576 121.223 -0.016 0.000 2.395 89 L HA 0.365 4.705 4.340 -0.000 0.000 0.269 89 L C -2.064 174.913 176.870 0.178 0.000 1.133 89 L CA -2.500 52.385 54.840 0.074 0.000 0.812 89 L CB 0.244 42.349 42.059 0.076 0.000 1.125 89 L HN -0.035 nan 8.230 nan 0.000 0.452 90 P HA 0.005 nan 4.420 nan 0.000 0.264 90 P C 0.116 177.452 177.300 0.060 0.000 1.183 90 P CA 0.098 63.242 63.100 0.073 0.000 0.763 90 P CB 0.479 32.197 31.700 0.031 0.000 0.807 91 R N 2.112 122.595 120.500 -0.027 0.000 2.189 91 R HA -0.153 4.187 4.340 -0.000 0.000 0.223 91 R C 1.055 177.285 176.300 -0.116 0.000 1.092 91 R CA 1.316 57.302 56.100 -0.191 0.000 0.989 91 R CB -0.015 30.124 30.300 -0.268 0.000 0.876 91 R HN 0.481 nan 8.270 nan 0.000 0.457 92 E N -0.188 119.977 120.200 -0.059 0.000 2.478 92 E HA 0.013 4.363 4.350 -0.000 0.000 0.198 92 E C 0.142 176.723 176.600 -0.031 0.000 1.046 92 E CA 0.227 56.600 56.400 -0.045 0.000 0.870 92 E CB 0.222 29.904 29.700 -0.030 0.000 0.818 92 E HN 0.027 nan 8.360 nan 0.000 0.527 93 S N 1.916 117.607 115.700 -0.015 0.000 2.558 93 S HA -0.007 4.463 4.470 -0.000 0.000 0.288 93 S C 0.055 174.649 174.600 -0.011 0.000 1.318 93 S CA -0.431 57.769 58.200 -0.001 0.000 1.056 93 S CB 0.280 63.496 63.200 0.026 0.000 0.853 93 S HN 0.130 nan 8.310 nan 0.000 0.505 94 D N 1.560 121.951 120.400 -0.015 0.000 2.472 94 D HA 0.191 4.831 4.640 -0.000 0.000 0.237 94 D C 1.130 177.422 176.300 -0.013 0.000 1.141 94 D CA 0.335 54.321 54.000 -0.024 0.000 0.875 94 D CB 0.518 41.300 40.800 -0.029 0.000 1.192 94 D HN 0.525 nan 8.370 nan 0.000 0.450 95 A N 2.446 125.254 122.820 -0.020 0.000 1.908 95 A HA -0.169 4.151 4.320 -0.000 0.000 0.218 95 A C 2.152 179.734 177.584 -0.003 0.000 1.181 95 A CA 1.248 53.283 52.037 -0.004 0.000 0.627 95 A CB -0.625 18.366 19.000 -0.015 0.000 0.818 95 A HN 0.467 nan 8.150 nan 0.000 0.445 96 V N -0.415 119.484 119.914 -0.024 0.000 2.626 96 V HA -0.116 4.004 4.120 -0.000 0.000 0.252 96 V C 2.680 178.772 176.094 -0.004 0.000 1.067 96 V CA 2.050 64.338 62.300 -0.018 0.000 1.081 96 V CB -0.545 31.247 31.823 -0.050 0.000 0.686 96 V HN 0.598 nan 8.190 nan 0.000 0.468 97 A N -0.843 121.973 122.820 -0.007 0.000 1.929 97 A HA -0.102 4.218 4.320 -0.000 0.000 0.216 97 A C 2.169 179.760 177.584 0.013 0.000 1.176 97 A CA 1.751 53.787 52.037 -0.001 0.000 0.628 97 A CB -0.390 18.608 19.000 -0.004 0.000 0.816 97 A HN 0.529 nan 8.150 nan 0.000 0.444 98 M N -0.785 118.829 119.600 0.024 0.000 2.117 98 M HA -0.226 4.254 4.480 -0.000 0.000 0.262 98 M C 2.414 178.732 176.300 0.031 0.000 1.065 98 M CA 1.615 56.938 55.300 0.037 0.000 1.114 98 M CB -0.504 32.136 32.600 0.067 0.000 1.361 98 M HN 0.493 nan 8.290 nan 0.000 0.408 99 Q N -0.027 119.793 119.800 0.033 0.000 2.061 99 Q HA -0.229 4.111 4.340 -0.000 0.000 0.204 99 Q C 2.121 178.145 176.000 0.040 0.000 0.984 99 Q CA 1.850 57.678 55.803 0.042 0.000 0.846 99 Q CB -0.302 28.468 28.738 0.054 0.000 0.902 99 Q HN 0.526 nan 8.270 nan 0.000 0.421 100 M N 0.239 119.856 119.600 0.028 0.000 2.082 100 M HA -0.242 4.238 4.480 -0.000 0.000 0.258 100 M C 2.154 178.464 176.300 0.015 0.000 1.069 100 M CA 1.856 57.166 55.300 0.016 0.000 1.102 100 M CB -0.183 32.415 32.600 -0.004 0.000 1.336 100 M HN 0.282 nan 8.290 nan 0.000 0.404 101 A N 0.039 122.868 122.820 0.013 0.000 1.908 101 A HA -0.143 4.177 4.320 -0.000 0.000 0.218 101 A C 2.259 179.853 177.584 0.015 0.000 1.181 101 A CA 2.172 54.217 52.037 0.013 0.000 0.627 101 A CB -1.218 17.789 19.000 0.011 0.000 0.818 101 A HN 0.675 nan 8.150 nan 0.000 0.445 102 A N -0.770 122.056 122.820 0.010 0.000 1.873 102 A HA 0.048 4.368 4.320 -0.000 0.000 0.215 102 A C 2.226 179.809 177.584 -0.002 0.000 1.186 102 A CA 1.713 53.745 52.037 -0.009 0.000 0.616 102 A CB -0.888 18.104 19.000 -0.013 0.000 0.823 102 A HN 0.412 nan 8.150 nan 0.000 0.442 103 V N -0.030 119.901 119.914 0.029 0.000 2.358 103 V HA -0.211 3.909 4.120 -0.000 0.000 0.246 103 V C 3.038 179.158 176.094 0.043 0.000 1.047 103 V CA 1.769 64.103 62.300 0.057 0.000 1.035 103 V CB -1.280 30.603 31.823 0.100 0.000 0.658 103 V HN 0.604 nan 8.190 nan 0.000 0.452 104 A N 0.316 123.155 122.820 0.032 0.000 1.883 104 A HA -0.179 4.141 4.320 -0.000 0.000 0.217 104 A C 2.471 180.077 177.584 0.035 0.000 1.186 104 A CA 2.299 54.351 52.037 0.026 0.000 0.624 104 A CB -0.922 18.088 19.000 0.017 0.000 0.822 104 A HN 0.577 nan 8.150 nan 0.000 0.444 105 A N -0.628 122.226 122.820 0.057 0.000 1.883 105 A HA -0.214 4.106 4.320 -0.000 0.000 0.217 105 A C 2.319 180.010 177.584 0.178 0.000 1.186 105 A CA 2.200 54.322 52.037 0.142 0.000 0.624 105 A CB -0.592 18.519 19.000 0.184 0.000 0.822 105 A HN 0.670 nan 8.150 nan 0.000 0.444 106 M N -0.372 119.250 119.600 0.037 0.000 2.067 106 M HA -0.132 4.348 4.480 -0.000 0.000 0.260 106 M C 2.306 178.476 176.300 -0.216 0.000 1.069 106 M CA 1.907 57.144 55.300 -0.105 0.000 1.117 106 M CB -0.303 32.174 32.600 -0.205 0.000 1.334 106 M HN 0.412 nan 8.290 nan 0.000 0.407 107 A N 0.474 123.216 122.820 -0.130 0.000 1.917 107 A HA -0.176 4.144 4.320 -0.000 0.000 0.219 107 A C 2.348 179.906 177.584 -0.044 0.000 1.182 107 A CA 2.357 54.353 52.037 -0.068 0.000 0.633 107 A CB -1.439 17.588 19.000 0.046 0.000 0.819 107 A HN 0.718 nan 8.150 nan 0.000 0.448 108 A N 0.208 123.022 122.820 -0.011 0.000 1.873 108 A HA -0.174 4.146 4.320 -0.000 0.000 0.218 108 A C 2.544 180.114 177.584 -0.023 0.000 1.193 108 A CA 2.839 54.870 52.037 -0.009 0.000 0.629 108 A CB -1.111 17.886 19.000 -0.006 0.000 0.826 108 A HN 1.183 nan 8.150 nan 0.000 0.447 109 S N -0.566 115.132 115.700 -0.005 0.000 2.453 109 S HA -0.019 4.451 4.470 -0.000 0.000 0.231 109 S C 0.671 175.260 174.600 -0.019 0.000 1.005 109 S CA 0.636 58.835 58.200 -0.002 0.000 0.949 109 S CB -0.188 63.118 63.200 0.176 0.000 0.774 109 S HN 0.476 nan 8.310 nan 0.000 0.510 110 E N 2.968 123.122 120.200 -0.078 0.000 2.346 110 E HA 0.092 4.442 4.350 -0.000 0.000 0.317 110 E C 0.862 177.496 176.600 0.057 0.000 1.404 110 E CA 0.264 56.630 56.400 -0.058 0.000 1.534 110 E CB -0.021 29.521 29.700 -0.263 0.000 1.309 110 E HN 0.775 nan 8.360 nan 0.000 0.499 111 T N -2.203 112.376 114.554 0.042 0.000 3.035 111 T HA -0.006 4.344 4.350 -0.000 0.000 0.268 111 T C 1.328 176.070 174.700 0.070 0.000 1.109 111 T CA 0.553 62.684 62.100 0.051 0.000 1.119 111 T CB 0.163 69.044 68.868 0.021 0.000 0.900 111 T HN 0.089 nan 8.240 nan 0.000 0.503 112 K N 0.200 120.647 120.400 0.079 0.000 2.374 112 K HA 0.255 4.575 4.320 -0.000 0.000 0.196 112 K C -0.033 176.607 176.600 0.067 0.000 1.023 112 K CA -0.512 55.810 56.287 0.059 0.000 1.103 112 K CB 0.058 32.579 32.500 0.036 0.000 0.848 112 K HN 0.437 nan 8.250 nan 0.000 0.528 113 F N 2.953 122.904 119.950 0.001 0.000 2.578 113 F HA 0.003 4.530 4.527 -0.000 0.000 0.376 113 F C -0.071 175.667 175.800 -0.103 0.000 1.085 113 F CA 0.544 58.519 58.000 -0.041 0.000 1.260 113 F CB 0.422 39.414 39.000 -0.014 0.000 1.095 113 F HN -0.265 nan 8.300 nan 0.000 0.573 114 K N 5.610 125.357 120.400 -1.089 0.000 2.464 114 K HA 0.149 4.469 4.320 -0.000 0.000 0.253 114 K C -1.673 174.236 176.600 -1.151 0.000 0.933 114 K CA -0.781 55.028 56.287 -0.796 0.000 0.801 114 K CB 1.655 33.968 32.500 -0.311 0.000 1.271 114 K HN 0.644 nan 8.250 nan 0.000 0.430 115 W N 2.467 123.482 121.300 -0.475 0.000 2.368 115 W HA 0.165 4.825 4.660 -0.000 0.000 0.316 115 W C 0.712 177.131 176.519 -0.167 0.000 1.375 115 W CA 0.225 57.432 57.345 -0.230 0.000 1.261 115 W CB 0.407 29.878 29.460 0.018 0.000 1.298 115 W HN 0.350 nan 8.180 nan 0.000 0.539 116 N N 3.081 121.838 118.700 0.096 0.000 2.600 116 N HA -0.015 4.725 4.740 -0.000 0.000 0.272 116 N C 0.656 176.207 175.510 0.067 0.000 1.095 116 N CA -0.596 52.479 53.050 0.042 0.000 0.993 116 N CB 1.323 39.781 38.487 -0.048 0.000 1.603 116 N HN 0.581 nan 8.380 nan 0.000 0.526 117 K N 1.580 122.023 120.400 0.072 0.000 2.281 117 K HA -0.101 4.219 4.320 -0.000 0.000 0.203 117 K C -0.176 176.453 176.600 0.048 0.000 1.046 117 K CA 1.279 57.604 56.287 0.064 0.000 0.938 117 K CB 0.170 32.701 32.500 0.052 0.000 0.737 117 K HN 0.303 nan 8.250 nan 0.000 0.458 118 D N 0.929 121.351 120.400 0.038 0.000 2.323 118 D HA -0.053 4.587 4.640 -0.000 0.000 0.209 118 D C 1.383 177.706 176.300 0.038 0.000 0.973 118 D CA 1.622 55.645 54.000 0.038 0.000 0.874 118 D CB 0.601 41.418 40.800 0.028 0.000 0.930 118 D HN 0.619 nan 8.370 nan 0.000 0.521 119 T N -3.956 110.612 114.554 0.024 0.000 3.009 119 T HA 0.044 4.394 4.350 -0.000 0.000 0.267 119 T C 1.181 175.900 174.700 0.031 0.000 0.942 119 T CA -0.349 61.762 62.100 0.017 0.000 0.883 119 T CB 0.414 69.266 68.868 -0.026 0.000 1.192 119 T HN -0.302 nan 8.240 nan 0.000 0.524 120 D N 2.575 123.005 120.400 0.050 0.000 2.116 120 D HA -0.081 4.559 4.640 -0.000 0.000 0.193 120 D C 2.228 178.579 176.300 0.085 0.000 0.998 120 D CA 1.295 55.364 54.000 0.116 0.000 0.836 120 D CB -0.120 40.811 40.800 0.219 0.000 0.951 120 D HN 0.461 nan 8.370 nan 0.000 0.449 121 R N 0.372 120.882 120.500 0.017 0.000 2.092 121 R HA -0.085 4.255 4.340 -0.000 0.000 0.231 121 R C 1.773 178.112 176.300 0.065 0.000 1.119 121 R CA 1.139 57.208 56.100 -0.053 0.000 0.970 121 R CB -0.091 30.015 30.300 -0.323 0.000 0.864 121 R HN 0.149 nan 8.270 nan 0.000 0.440 122 D N 0.104 120.562 120.400 0.096 0.000 2.144 122 D HA -0.097 4.543 4.640 -0.000 0.000 0.200 122 D C 1.949 178.301 176.300 0.088 0.000 0.978 122 D CA 0.882 54.946 54.000 0.106 0.000 0.833 122 D CB -0.144 40.712 40.800 0.095 0.000 0.961 122 D HN -0.028 nan 8.370 nan 0.000 0.470 123 V N 1.353 121.323 119.914 0.093 0.000 2.287 123 V HA -0.261 3.859 4.120 -0.000 0.000 0.248 123 V C 2.501 178.641 176.094 0.077 0.000 1.053 123 V CA 1.921 64.290 62.300 0.114 0.000 1.027 123 V CB -0.764 31.164 31.823 0.174 0.000 0.646 123 V HN 0.196 nan 8.190 nan 0.000 0.447 124 A N -0.259 122.600 122.820 0.064 0.000 1.902 124 A HA -0.103 4.217 4.320 -0.000 0.000 0.217 124 A C 2.417 180.044 177.584 0.072 0.000 1.181 124 A CA 2.092 54.159 52.037 0.049 0.000 0.623 124 A CB -0.772 18.257 19.000 0.049 0.000 0.818 124 A HN 0.573 nan 8.150 nan 0.000 0.443 125 A N -0.230 122.646 122.820 0.094 0.000 1.858 125 A HA -0.202 4.118 4.320 -0.000 0.000 0.216 125 A C 2.052 179.625 177.584 -0.018 0.000 1.190 125 A CA 1.873 53.943 52.037 0.056 0.000 0.617 125 A CB -0.644 18.371 19.000 0.026 0.000 0.827 125 A HN 0.671 nan 8.150 nan 0.000 0.443 126 E N -1.170 119.035 120.200 0.009 0.000 2.110 126 E HA -0.255 4.095 4.350 -0.000 0.000 0.193 126 E C 1.903 178.554 176.600 0.086 0.000 0.988 126 E CA 1.685 58.099 56.400 0.024 0.000 0.804 126 E CB -0.187 29.540 29.700 0.046 0.000 0.745 126 E HN 0.507 nan 8.360 nan 0.000 0.458 127 M N 0.559 120.227 119.600 0.112 0.000 2.175 127 M HA -0.039 4.441 4.480 -0.000 0.000 0.264 127 M C 1.750 178.134 176.300 0.140 0.000 1.063 127 M CA 1.312 56.704 55.300 0.152 0.000 1.119 127 M CB -0.102 32.570 32.600 0.121 0.000 1.377 127 M HN 0.201 nan 8.290 nan 0.000 0.415 128 I N -0.326 120.307 120.570 0.106 0.000 2.264 128 I HA -0.225 3.945 4.170 -0.000 0.000 0.248 128 I C 2.365 178.642 176.117 0.267 0.000 1.111 128 I CA 1.412 62.778 61.300 0.111 0.000 1.382 128 I CB -1.214 36.793 38.000 0.011 0.000 1.060 128 I HN 0.495 nan 8.210 nan 0.000 0.418 129 G N 0.612 109.559 108.800 0.246 0.000 2.418 129 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.217 129 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.217 129 G C 1.801 176.918 174.900 0.362 0.000 1.158 129 G CA 0.370 45.699 45.100 0.382 0.000 0.771 129 G HN 0.297 nan 8.290 nan 0.000 0.545 130 R N -1.002 119.634 120.500 0.226 0.000 2.120 130 R HA 0.039 4.379 4.340 -0.000 0.000 0.234 130 R C 2.414 178.808 176.300 0.156 0.000 1.123 130 R CA 1.257 57.462 56.100 0.176 0.000 0.975 130 R CB -0.292 30.092 30.300 0.140 0.000 0.866 130 R HN 0.332 nan 8.270 nan 0.000 0.446 131 M N 0.269 119.972 119.600 0.172 0.000 2.175 131 M HA -0.094 4.386 4.480 -0.000 0.000 0.264 131 M C 2.241 178.590 176.300 0.083 0.000 1.063 131 M CA 1.449 56.825 55.300 0.126 0.000 1.119 131 M CB -0.226 32.447 32.600 0.122 0.000 1.377 131 M HN -0.020 nan 8.290 nan 0.000 0.415 132 S N -0.275 115.499 115.700 0.123 0.000 2.348 132 S HA -0.107 4.363 4.470 -0.000 0.000 0.221 132 S C 2.077 176.718 174.600 0.069 0.000 1.033 132 S CA 1.549 59.750 58.200 0.002 0.000 1.010 132 S CB -0.578 62.533 63.200 -0.148 0.000 0.891 132 S HN 0.603 nan 8.310 nan 0.000 0.442 133 A N 1.511 124.375 122.820 0.074 0.000 1.892 133 A HA -0.067 4.253 4.320 -0.000 0.000 0.218 133 A C 2.155 179.771 177.584 0.053 0.000 1.188 133 A CA 1.764 53.829 52.037 0.048 0.000 0.631 133 A CB -0.913 18.131 19.000 0.073 0.000 0.822 133 A HN 0.645 nan 8.150 nan 0.000 0.447 134 I N -0.612 119.993 120.570 0.059 0.000 2.179 134 I HA -0.235 3.935 4.170 -0.000 0.000 0.242 134 I C 2.584 178.745 176.117 0.073 0.000 1.088 134 I CA 1.862 63.191 61.300 0.047 0.000 1.357 134 I CB -0.684 37.344 38.000 0.047 0.000 1.051 134 I HN 0.273 nan 8.210 nan 0.000 0.409 135 T N 0.380 114.989 114.554 0.091 0.000 2.821 135 T HA -0.106 4.244 4.350 -0.000 0.000 0.267 135 T C 2.039 176.890 174.700 0.251 0.000 1.046 135 T CA 1.017 63.197 62.100 0.133 0.000 1.139 135 T CB -0.285 68.595 68.868 0.020 0.000 0.871 135 T HN 0.089 nan 8.240 nan 0.000 0.454 136 V N 2.718 122.792 119.914 0.267 0.000 2.282 136 V HA -0.220 3.900 4.120 -0.000 0.000 0.249 136 V C 2.411 178.582 176.094 0.128 0.000 1.057 136 V CA 1.631 64.014 62.300 0.137 0.000 1.032 136 V CB -0.495 31.336 31.823 0.013 0.000 0.645 136 V HN 0.530 nan 8.190 nan 0.000 0.447 137 N N -0.347 118.408 118.700 0.092 0.000 2.354 137 N HA -0.064 4.676 4.740 -0.000 0.000 0.179 137 N C 1.764 177.335 175.510 0.102 0.000 1.021 137 N CA 1.056 54.148 53.050 0.069 0.000 0.887 137 N CB 0.076 38.577 38.487 0.022 0.000 0.974 137 N HN 0.351 nan 8.380 nan 0.000 0.437 138 V N 1.063 121.048 119.914 0.119 0.000 2.295 138 V HA -0.253 3.867 4.120 -0.000 0.000 0.246 138 V C 2.116 178.306 176.094 0.160 0.000 1.049 138 V CA 1.501 63.883 62.300 0.135 0.000 1.024 138 V CB -0.694 31.191 31.823 0.104 0.000 0.648 138 V HN 0.258 nan 8.190 nan 0.000 0.447 139 Y N 1.573 121.906 120.300 0.056 0.000 2.114 139 Y HA -0.228 4.322 4.550 -0.000 0.000 0.284 139 Y C 2.768 178.697 175.900 0.048 0.000 1.143 139 Y CA 1.733 59.867 58.100 0.056 0.000 1.135 139 Y CB -0.334 38.167 38.460 0.069 0.000 0.980 139 Y HN 0.082 nan 8.280 nan 0.000 0.499 140 R N -0.586 119.901 120.500 -0.022 0.000 2.103 140 R HA -0.249 4.091 4.340 -0.000 0.000 0.242 140 R C 2.136 178.385 176.300 -0.085 0.000 1.142 140 R CA 1.934 57.965 56.100 -0.115 0.000 0.960 140 R CB -1.574 28.727 30.300 0.002 0.000 0.858 140 R HN 0.525 nan 8.270 nan 0.000 0.439 141 H N 1.155 120.171 119.070 -0.090 0.000 2.293 141 H HA -0.012 4.544 4.556 -0.000 0.000 0.300 141 H C 2.129 177.403 175.328 -0.091 0.000 1.082 141 H CA 1.935 57.940 56.048 -0.071 0.000 1.308 141 H CB -0.458 29.282 29.762 -0.036 0.000 1.375 141 H HN 0.080 nan 8.280 nan 0.000 0.495 142 I N -0.176 120.244 120.570 -0.251 0.000 2.143 142 I HA -0.318 3.852 4.170 -0.000 0.000 0.245 142 I C 1.663 177.616 176.117 -0.274 0.000 1.068 142 I CA 1.472 62.607 61.300 -0.275 0.000 1.326 142 I CB -0.263 37.654 38.000 -0.138 0.000 1.028 142 I HN 0.334 nan 8.210 nan 0.000 0.412 143 M N 0.062 119.468 119.600 -0.324 0.000 2.563 143 M HA 0.049 4.529 4.480 -0.000 0.000 0.231 143 M C 0.561 176.745 176.300 -0.193 0.000 1.136 143 M CA 0.193 55.314 55.300 -0.299 0.000 1.026 143 M CB -1.716 30.582 32.600 -0.503 0.000 1.597 143 M HN 0.279 nan 8.290 nan 0.000 0.495 144 N N 1.359 119.958 118.700 -0.168 0.000 2.725 144 N HA -0.187 4.553 4.740 -0.000 0.000 0.251 144 N C -1.003 174.470 175.510 -0.063 0.000 1.031 144 N CA 0.617 53.610 53.050 -0.095 0.000 0.720 144 N CB -0.681 37.755 38.487 -0.085 0.000 0.930 144 N HN 0.417 nan 8.380 nan 0.000 0.543 145 M N -0.244 119.317 119.600 -0.066 0.000 2.762 145 M HA 0.595 5.075 4.480 -0.000 0.000 0.306 145 M C -1.951 174.343 176.300 -0.010 0.000 1.223 145 M CA -1.930 53.345 55.300 -0.042 0.000 0.896 145 M CB 1.241 33.804 32.600 -0.061 0.000 1.684 145 M HN -0.080 nan 8.290 nan 0.000 0.491 146 P HA 0.267 nan 4.420 nan 0.000 0.274 146 P C -1.100 176.202 177.300 0.003 0.000 1.237 146 P CA -0.512 62.590 63.100 0.003 0.000 0.793 146 P CB 0.321 32.021 31.700 0.000 0.000 0.977 147 A N 1.162 123.983 122.820 0.002 0.000 2.547 147 A HA 0.289 4.609 4.320 -0.000 0.000 0.233 147 A C 0.360 177.941 177.584 -0.005 0.000 1.067 147 A CA 0.828 52.864 52.037 -0.003 0.000 0.763 147 A CB -0.582 18.411 19.000 -0.012 0.000 1.007 147 A HN 0.602 nan 8.150 nan 0.000 0.506 148 E N 0.116 120.311 120.200 -0.009 0.000 2.412 148 E HA 0.676 5.026 4.350 -0.000 0.000 0.279 148 E C -1.735 174.848 176.600 -0.029 0.000 0.984 148 E CA -0.475 55.913 56.400 -0.019 0.000 0.788 148 E CB 1.118 30.803 29.700 -0.024 0.000 1.277 148 E HN 0.551 nan 8.360 nan 0.000 0.455 149 L N 3.248 124.448 121.223 -0.037 0.000 2.354 149 L HA 0.664 5.004 4.340 -0.000 0.000 0.269 149 L C -2.096 174.706 176.870 -0.112 0.000 1.005 149 L CA -2.315 52.495 54.840 -0.051 0.000 0.819 149 L CB 2.168 44.223 42.059 -0.006 0.000 1.311 149 L HN 0.516 nan 8.230 nan 0.000 0.423 150 P HA 0.146 nan 4.420 nan 0.000 0.271 150 P C -1.392 175.732 177.300 -0.294 0.000 1.218 150 P CA -0.230 62.604 63.100 -0.444 0.000 0.780 150 P CB 0.729 31.825 31.700 -1.008 0.000 0.901 151 K N 2.995 123.300 120.400 -0.158 0.000 2.203 151 K HA 0.504 4.824 4.320 -0.000 0.000 0.251 151 K C -2.423 174.284 176.600 0.178 0.000 0.944 151 K CA -2.255 54.068 56.287 0.059 0.000 0.829 151 K CB 0.675 33.191 32.500 0.027 0.000 1.125 151 K HN 0.280 nan 8.250 nan 0.000 0.430 152 P HA -0.039 nan 4.420 nan 0.000 0.267 152 P C -0.609 176.786 177.300 0.157 0.000 1.200 152 P CA 0.078 63.339 63.100 0.269 0.000 0.772 152 P CB 0.796 32.590 31.700 0.157 0.000 0.855 153 S N 0.067 115.859 115.700 0.153 0.000 2.757 153 S HA 0.293 4.763 4.470 -0.000 0.000 0.285 153 S C 0.335 174.999 174.600 0.107 0.000 1.196 153 S CA -0.542 57.721 58.200 0.104 0.000 0.856 153 S CB 0.394 63.644 63.200 0.082 0.000 1.212 153 S HN 0.170 nan 8.310 nan 0.000 0.516 154 D N 1.463 121.916 120.400 0.088 0.000 2.309 154 D HA 0.162 4.802 4.640 -0.000 0.000 0.212 154 D C 0.700 177.068 176.300 0.112 0.000 0.968 154 D CA 1.817 55.868 54.000 0.086 0.000 0.882 154 D CB -0.013 40.827 40.800 0.067 0.000 0.918 154 D HN 0.746 nan 8.370 nan 0.000 0.503 155 S N -2.391 113.393 115.700 0.141 0.000 2.552 155 S HA 0.165 4.635 4.470 -0.000 0.000 0.272 155 S C 0.301 175.051 174.600 0.251 0.000 1.150 155 S CA -0.936 57.379 58.200 0.192 0.000 0.849 155 S CB 0.512 63.814 63.200 0.170 0.000 1.113 155 S HN 0.000 nan 8.310 nan 0.000 0.458 156 Y N 2.329 122.738 120.300 0.182 0.000 2.128 156 Y HA -0.064 4.486 4.550 -0.000 0.000 0.284 156 Y C 2.521 178.542 175.900 0.203 0.000 1.154 156 Y CA 2.811 61.045 58.100 0.223 0.000 1.149 156 Y CB -0.804 37.779 38.460 0.205 0.000 0.976 156 Y HN 0.946 nan 8.280 nan 0.000 0.505 157 A N 0.018 123.024 122.820 0.310 0.000 1.883 157 A HA -0.268 4.052 4.320 -0.000 0.000 0.217 157 A C 2.248 179.940 177.584 0.180 0.000 1.186 157 A CA 1.995 54.183 52.037 0.251 0.000 0.624 157 A CB -0.961 18.191 19.000 0.254 0.000 0.822 157 A HN 0.666 nan 8.150 nan 0.000 0.444 158 E N -0.118 120.165 120.200 0.137 0.000 2.051 158 E HA -0.146 4.204 4.350 -0.000 0.000 0.192 158 E C 2.194 178.805 176.600 0.019 0.000 0.991 158 E CA 1.347 57.797 56.400 0.083 0.000 0.799 158 E CB -0.106 29.643 29.700 0.081 0.000 0.748 158 E HN 0.563 nan 8.360 nan 0.000 0.449 159 S N 0.522 116.224 115.700 0.003 0.000 2.365 159 S HA -0.200 4.269 4.470 -0.000 0.000 0.225 159 S C 1.567 176.050 174.600 -0.195 0.000 1.039 159 S CA 1.418 59.553 58.200 -0.109 0.000 1.033 159 S CB -0.560 62.563 63.200 -0.129 0.000 0.887 159 S HN 0.396 nan 8.310 nan 0.000 0.447 160 F N 2.387 122.134 119.950 -0.339 0.000 2.075 160 F HA -0.075 4.452 4.527 -0.000 0.000 0.297 160 F C 1.884 177.554 175.800 -0.217 0.000 1.113 160 F CA 1.250 59.055 58.000 -0.325 0.000 1.218 160 F CB -0.632 38.165 39.000 -0.338 0.000 0.984 160 F HN 0.086 nan 8.300 nan 0.000 0.472 161 L N 0.171 121.184 121.223 -0.350 0.000 2.017 161 L HA -0.280 4.060 4.340 -0.000 0.000 0.208 161 L C 2.305 178.978 176.870 -0.328 0.000 1.073 161 L CA 1.496 56.078 54.840 -0.429 0.000 0.745 161 L CB -0.999 41.052 42.059 -0.014 0.000 0.894 161 L HN 0.189 nan 8.230 nan 0.000 0.432 162 N N 0.439 119.041 118.700 -0.163 0.000 2.069 162 N HA -0.177 4.563 4.740 -0.000 0.000 0.191 162 N C 1.845 177.272 175.510 -0.138 0.000 1.031 162 N CA 1.708 54.705 53.050 -0.088 0.000 0.852 162 N CB -0.430 38.025 38.487 -0.054 0.000 1.018 162 N HN 0.335 nan 8.380 nan 0.000 0.423 163 A N 0.756 123.443 122.820 -0.223 0.000 1.898 163 A HA 0.126 4.446 4.320 -0.000 0.000 0.216 163 A C 2.352 179.795 177.584 -0.236 0.000 1.181 163 A CA 1.789 53.704 52.037 -0.204 0.000 0.620 163 A CB -0.888 17.981 19.000 -0.219 0.000 0.819 163 A HN 0.311 nan 8.150 nan 0.000 0.442 164 A N -0.916 121.610 122.820 -0.489 0.000 1.883 164 A HA -0.053 4.267 4.320 -0.000 0.000 0.217 164 A C 1.999 179.437 177.584 -0.243 0.000 1.186 164 A CA 1.592 53.326 52.037 -0.504 0.000 0.624 164 A CB -0.763 17.529 19.000 -1.180 0.000 0.822 164 A HN 0.543 nan 8.150 nan 0.000 0.444 165 F N -1.063 118.799 119.950 -0.147 0.000 2.569 165 F HA 0.298 4.825 4.527 -0.000 0.000 0.295 165 F C 1.847 177.626 175.800 -0.036 0.000 1.115 165 F CA 0.504 58.465 58.000 -0.065 0.000 1.450 165 F CB 0.075 38.968 39.000 -0.180 0.000 1.107 165 F HN 0.396 nan 8.300 nan 0.000 0.563 166 G N 2.016 110.871 108.800 0.092 0.000 2.225 166 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.264 166 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.264 166 G C -0.082 174.846 174.900 0.046 0.000 1.060 166 G CA 0.357 45.485 45.100 0.046 0.000 0.833 166 G HN 0.582 nan 8.290 nan 0.000 0.498 167 R N -2.192 118.341 120.500 0.055 0.000 2.734 167 R HA 0.748 5.088 4.340 -0.000 0.000 0.271 167 R C -0.610 175.706 176.300 0.027 0.000 1.021 167 R CA -1.246 54.871 56.100 0.029 0.000 0.893 167 R CB 0.925 31.233 30.300 0.013 0.000 1.244 167 R HN 0.092 nan 8.270 nan 0.000 0.464 168 K N 1.486 121.892 120.400 0.011 0.000 2.349 168 K HA 0.400 4.720 4.320 -0.000 0.000 0.289 168 K C -0.433 176.176 176.600 0.014 0.000 1.064 168 K CA 0.045 56.339 56.287 0.012 0.000 0.947 168 K CB 1.056 33.560 32.500 0.007 0.000 1.007 168 K HN 0.694 nan 8.250 nan 0.000 0.478 169 A N 3.703 126.542 122.820 0.033 0.000 2.445 169 A HA 0.202 4.522 4.320 -0.000 0.000 0.242 169 A C 0.287 177.885 177.584 0.024 0.000 1.075 169 A CA 0.070 52.131 52.037 0.038 0.000 0.777 169 A CB -0.213 18.833 19.000 0.077 0.000 1.013 169 A HN 0.914 nan 8.150 nan 0.000 0.493 170 T N -0.400 114.162 114.554 0.013 0.000 2.828 170 T HA 0.203 4.553 4.350 -0.000 0.000 0.290 170 T C 1.139 175.856 174.700 0.027 0.000 1.019 170 T CA 0.110 62.216 62.100 0.011 0.000 1.031 170 T CB 0.772 69.638 68.868 -0.004 0.000 1.001 170 T HN 0.726 nan 8.240 nan 0.000 0.531 171 K N 0.363 120.777 120.400 0.023 0.000 2.063 171 K HA -0.224 4.096 4.320 -0.000 0.000 0.208 171 K C 2.114 178.735 176.600 0.035 0.000 1.048 171 K CA 1.898 58.203 56.287 0.030 0.000 0.928 171 K CB -0.258 32.254 32.500 0.020 0.000 0.713 171 K HN 0.866 nan 8.250 nan 0.000 0.442 172 E N 0.569 120.783 120.200 0.024 0.000 2.038 172 E HA -0.227 4.122 4.350 -0.000 0.000 0.195 172 E C 1.722 178.351 176.600 0.048 0.000 1.000 172 E CA 1.732 58.147 56.400 0.024 0.000 0.803 172 E CB 0.066 29.770 29.700 0.007 0.000 0.750 172 E HN 0.425 nan 8.360 nan 0.000 0.448 173 E N 0.173 120.405 120.200 0.053 0.000 2.072 173 E HA -0.152 4.198 4.350 -0.000 0.000 0.191 173 E C 2.236 178.914 176.600 0.131 0.000 0.985 173 E CA 1.025 57.478 56.400 0.088 0.000 0.801 173 E CB -0.067 29.674 29.700 0.069 0.000 0.750 173 E HN 0.343 nan 8.360 nan 0.000 0.452 174 I N 1.415 122.052 120.570 0.112 0.000 2.179 174 I HA -0.281 3.889 4.170 -0.000 0.000 0.242 174 I C 2.320 178.517 176.117 0.134 0.000 1.088 174 I CA 1.579 62.957 61.300 0.130 0.000 1.357 174 I CB -0.183 37.878 38.000 0.101 0.000 1.051 174 I HN 0.099 nan 8.210 nan 0.000 0.409 175 D N 0.728 121.188 120.400 0.100 0.000 2.144 175 D HA -0.147 4.493 4.640 -0.000 0.000 0.200 175 D C 2.139 178.500 176.300 0.102 0.000 0.978 175 D CA 1.291 55.343 54.000 0.087 0.000 0.833 175 D CB 0.111 40.943 40.800 0.053 0.000 0.961 175 D HN 0.299 nan 8.370 nan 0.000 0.470 176 A N 0.011 122.900 122.820 0.115 0.000 1.873 176 A HA -0.115 4.204 4.320 -0.000 0.000 0.215 176 A C 2.177 179.886 177.584 0.209 0.000 1.186 176 A CA 1.743 53.864 52.037 0.140 0.000 0.616 176 A CB -0.784 18.297 19.000 0.134 0.000 0.823 176 A HN 0.355 nan 8.150 nan 0.000 0.442 177 M N 0.415 120.166 119.600 0.251 0.000 2.080 177 M HA -0.172 4.308 4.480 -0.000 0.000 0.260 177 M C 1.754 178.217 176.300 0.271 0.000 1.068 177 M CA 2.209 57.702 55.300 0.323 0.000 1.109 177 M CB -0.876 31.945 32.600 0.368 0.000 1.342 177 M HN 0.536 nan 8.290 nan 0.000 0.405 178 N N -1.217 117.613 118.700 0.216 0.000 2.060 178 N HA -0.179 4.561 4.740 -0.000 0.000 0.195 178 N C 1.390 176.991 175.510 0.151 0.000 1.028 178 N CA 2.418 55.577 53.050 0.181 0.000 0.861 178 N CB -0.362 38.209 38.487 0.141 0.000 1.029 178 N HN 0.464 nan 8.380 nan 0.000 0.428 179 T N -0.378 114.251 114.554 0.126 0.000 2.777 179 T HA -0.036 4.314 4.350 -0.000 0.000 0.266 179 T C 1.826 176.597 174.700 0.118 0.000 1.040 179 T CA 1.264 63.401 62.100 0.062 0.000 1.141 179 T CB -0.607 68.260 68.868 -0.000 0.000 0.868 179 T HN 0.441 nan 8.240 nan 0.000 0.444 180 A N 1.283 124.277 122.820 0.289 0.000 1.883 180 A HA -0.032 4.288 4.320 -0.000 0.000 0.217 180 A C 2.297 180.134 177.584 0.421 0.000 1.186 180 A CA 1.313 53.662 52.037 0.519 0.000 0.624 180 A CB -0.936 18.370 19.000 0.511 0.000 0.822 180 A HN 0.473 nan 8.150 nan 0.000 0.444 181 L N -0.598 120.795 121.223 0.284 0.000 2.012 181 L HA -0.232 4.108 4.340 -0.000 0.000 0.210 181 L C 2.536 179.488 176.870 0.135 0.000 1.073 181 L CA 1.580 56.532 54.840 0.187 0.000 0.748 181 L CB -0.588 41.573 42.059 0.169 0.000 0.891 181 L HN 0.399 nan 8.230 nan 0.000 0.431 182 I N -0.406 120.243 120.570 0.132 0.000 2.163 182 I HA -0.335 3.835 4.170 -0.000 0.000 0.243 182 I C 2.410 178.636 176.117 0.181 0.000 1.085 182 I CA 1.442 62.827 61.300 0.142 0.000 1.347 182 I CB -0.316 37.754 38.000 0.116 0.000 1.044 182 I HN 0.224 nan 8.210 nan 0.000 0.408 183 L N -0.781 120.482 121.223 0.067 0.000 2.191 183 L HA -0.206 4.134 4.340 -0.000 0.000 0.212 183 L C 1.907 178.675 176.870 -0.171 0.000 1.103 183 L CA 1.445 56.230 54.840 -0.092 0.000 0.769 183 L CB -0.489 41.356 42.059 -0.357 0.000 0.908 183 L HN 0.301 nan 8.230 nan 0.000 0.438 184 Y N -1.049 119.268 120.300 0.027 0.000 2.457 184 Y HA 0.009 4.559 4.550 -0.000 0.000 0.263 184 Y C 2.458 178.226 175.900 -0.221 0.000 1.164 184 Y CA 0.094 58.088 58.100 -0.177 0.000 1.274 184 Y CB -0.278 37.972 38.460 -0.350 0.000 1.097 184 Y HN 0.039 nan 8.280 nan 0.000 0.523 185 T N -0.270 114.234 114.554 -0.084 0.000 2.699 185 T HA -0.209 4.141 4.350 -0.000 0.000 0.268 185 T C 0.314 174.682 174.700 -0.554 0.000 1.036 185 T CA 2.040 63.898 62.100 -0.404 0.000 1.147 185 T CB -0.220 68.268 68.868 -0.634 0.000 0.862 185 T HN 0.271 nan 8.240 nan 0.000 0.446 186 D N -2.087 118.106 120.400 -0.346 0.000 2.663 186 D HA 0.259 4.899 4.640 -0.000 0.000 0.233 186 D C -1.078 175.415 176.300 0.321 0.000 1.240 186 D CA -0.634 53.293 54.000 -0.121 0.000 0.774 186 D CB 1.047 41.690 40.800 -0.262 0.000 1.443 186 D HN 0.133 nan 8.370 nan 0.000 0.441 187 H N 2.890 122.081 119.070 0.202 0.000 3.074 187 H HA 0.168 4.724 4.556 -0.000 0.000 0.227 187 H C 0.375 175.823 175.328 0.200 0.000 1.365 187 H CA 0.236 56.433 56.048 0.247 0.000 1.078 187 H CB 0.378 30.293 29.762 0.255 0.000 2.347 187 H HN 0.710 nan 8.280 nan 0.000 0.567 188 E N -0.256 120.062 120.200 0.196 0.000 2.967 188 E HA -0.270 4.080 4.350 -0.000 0.000 0.371 188 E C -0.566 175.928 176.600 -0.177 0.000 1.444 188 E CA 2.029 58.472 56.400 0.073 0.000 1.223 188 E CB -1.152 28.562 29.700 0.023 0.000 1.674 188 E HN 0.203 nan 8.360 nan 0.000 0.528 189 V N -0.368 119.493 119.914 -0.089 0.000 2.454 189 V HA 0.534 4.654 4.120 -0.000 0.000 0.255 189 V C -2.027 174.061 176.094 -0.011 0.000 1.009 189 V CA -0.610 61.634 62.300 -0.093 0.000 1.149 189 V CB 0.482 32.246 31.823 -0.098 0.000 1.418 189 V HN 0.285 nan 8.190 nan 0.000 0.567 190 P HA 0.288 nan 4.420 nan 0.000 0.282 190 P C 1.279 178.559 177.300 -0.034 0.000 1.286 190 P CA 0.597 63.716 63.100 0.031 0.000 0.777 190 P CB 1.181 32.992 31.700 0.186 0.000 1.184 191 A N 0.550 123.235 122.820 -0.224 0.000 1.908 191 A HA -0.189 4.131 4.320 -0.000 0.000 0.218 191 A C 2.345 179.934 177.584 0.008 0.000 1.181 191 A CA 2.564 54.513 52.037 -0.146 0.000 0.627 191 A CB -1.808 17.061 19.000 -0.219 0.000 0.818 191 A HN 0.683 nan 8.150 nan 0.000 0.445 192 S N -0.690 115.143 115.700 0.221 0.000 2.355 192 S HA -0.161 4.309 4.470 -0.000 0.000 0.222 192 S C 1.888 176.515 174.600 0.045 0.000 1.031 192 S CA 1.877 60.212 58.200 0.223 0.000 0.993 192 S CB -1.397 62.121 63.200 0.530 0.000 0.859 192 S HN 0.500 nan 8.310 nan 0.000 0.453 193 T N 2.262 116.980 114.554 0.273 0.000 2.720 193 T HA -0.103 4.247 4.350 -0.000 0.000 0.268 193 T C 1.994 176.749 174.700 0.091 0.000 1.037 193 T CA 1.979 64.218 62.100 0.232 0.000 1.144 193 T CB -1.108 67.902 68.868 0.236 0.000 0.864 193 T HN 0.572 nan 8.240 nan 0.000 0.444 194 T N 1.978 116.539 114.554 0.012 0.000 2.708 194 T HA -0.027 4.323 4.350 -0.000 0.000 0.266 194 T C 2.447 177.087 174.700 -0.100 0.000 1.037 194 T CA 1.209 63.274 62.100 -0.059 0.000 1.146 194 T CB -0.609 68.221 68.868 -0.064 0.000 0.865 194 T HN 0.456 nan 8.240 nan 0.000 0.435 195 A N 1.389 124.151 122.820 -0.097 0.000 1.902 195 A HA 0.088 4.408 4.320 -0.000 0.000 0.217 195 A C 2.632 180.094 177.584 -0.203 0.000 1.181 195 A CA 1.911 53.867 52.037 -0.136 0.000 0.623 195 A CB -1.395 17.531 19.000 -0.122 0.000 0.818 195 A HN 0.518 nan 8.150 nan 0.000 0.443 196 G N -0.247 108.424 108.800 -0.215 0.000 2.440 196 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.218 196 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.218 196 G C 1.561 176.104 174.900 -0.596 0.000 1.154 196 G CA 1.086 45.940 45.100 -0.410 0.000 0.767 196 G HN 0.439 nan 8.290 nan 0.000 0.552 197 L N 0.121 121.166 121.223 -0.297 0.000 2.056 197 L HA -0.063 4.277 4.340 -0.000 0.000 0.207 197 L C 3.024 179.626 176.870 -0.447 0.000 1.078 197 L CA 0.370 54.970 54.840 -0.399 0.000 0.749 197 L CB -0.374 41.475 42.059 -0.350 0.000 0.901 197 L HN 0.093 nan 8.230 nan 0.000 0.433 198 V N 0.095 119.821 119.914 -0.313 0.000 2.287 198 V HA -0.340 3.780 4.120 -0.000 0.000 0.248 198 V C 2.753 178.718 176.094 -0.216 0.000 1.053 198 V CA 1.916 64.076 62.300 -0.234 0.000 1.027 198 V CB -1.020 30.706 31.823 -0.163 0.000 0.646 198 V HN 0.503 nan 8.190 nan 0.000 0.447 199 A N 0.607 123.278 122.820 -0.249 0.000 1.877 199 A HA -0.165 4.155 4.320 -0.000 0.000 0.216 199 A C 2.332 179.799 177.584 -0.195 0.000 1.186 199 A CA 2.342 54.252 52.037 -0.213 0.000 0.620 199 A CB -0.803 18.053 19.000 -0.239 0.000 0.822 199 A HN 0.738 nan 8.150 nan 0.000 0.443 200 V N -1.165 118.564 119.914 -0.309 0.000 3.217 200 V HA -0.070 4.050 4.120 -0.000 0.000 0.264 200 V C 2.177 178.191 176.094 -0.134 0.000 1.135 200 V CA 1.929 64.118 62.300 -0.185 0.000 1.142 200 V CB -1.071 30.581 31.823 -0.285 0.000 0.754 200 V HN 0.697 nan 8.190 nan 0.000 0.484 201 S N 1.854 117.469 115.700 -0.141 0.000 2.474 201 S HA -0.163 4.307 4.470 -0.000 0.000 0.235 201 S C 1.807 176.413 174.600 0.009 0.000 0.997 201 S CA 1.450 59.653 58.200 0.006 0.000 0.949 201 S CB -1.097 62.089 63.200 -0.024 0.000 0.766 201 S HN 0.912 nan 8.310 nan 0.000 0.517 202 T N -0.699 113.847 114.554 -0.013 0.000 3.107 202 T HA 0.391 4.741 4.350 -0.000 0.000 0.249 202 T C 0.872 175.606 174.700 0.057 0.000 1.096 202 T CA 0.163 62.273 62.100 0.015 0.000 1.012 202 T CB -0.774 68.099 68.868 0.007 0.000 0.977 202 T HN 0.501 nan 8.240 nan 0.000 0.527 203 L N 0.129 121.394 121.223 0.070 0.000 4.560 203 L HA -0.186 4.154 4.340 -0.000 0.000 0.415 203 L C 0.804 177.910 176.870 0.394 0.000 1.123 203 L CA 0.024 54.986 54.840 0.205 0.000 0.991 203 L CB -2.797 39.375 42.059 0.188 0.000 2.127 203 L HN 0.438 nan 8.230 nan 0.000 0.765 204 S N 1.002 116.852 115.700 0.250 0.000 2.569 204 S HA 0.103 4.573 4.470 -0.000 0.000 0.274 204 S C 0.595 175.399 174.600 0.340 0.000 1.353 204 S CA 0.102 58.431 58.200 0.215 0.000 1.023 204 S CB 0.468 63.707 63.200 0.064 0.000 0.876 204 S HN 0.444 nan 8.310 nan 0.000 0.540 205 D N 2.735 123.195 120.400 0.100 0.000 2.360 205 D HA -0.046 4.594 4.640 -0.000 0.000 0.242 205 D C 1.301 177.290 176.300 -0.518 0.000 1.184 205 D CA -0.452 53.358 54.000 -0.317 0.000 0.930 205 D CB 0.378 41.000 40.800 -0.296 0.000 1.161 205 D HN 0.569 nan 8.370 nan 0.000 0.447 206 M N 1.013 119.795 119.600 -1.364 0.000 2.106 206 M HA -0.244 4.236 4.480 -0.000 0.000 0.259 206 M C 1.535 177.541 176.300 -0.489 0.000 1.068 206 M CA 1.650 56.471 55.300 -0.798 0.000 1.100 206 M CB -0.518 31.374 32.600 -1.181 0.000 1.351 206 M HN 0.534 nan 8.290 nan 0.000 0.404 207 Y N -1.251 118.850 120.300 -0.333 0.000 2.220 207 Y HA -0.076 4.474 4.550 -0.000 0.000 0.291 207 Y C 2.606 178.445 175.900 -0.103 0.000 1.129 207 Y CA 1.358 59.369 58.100 -0.148 0.000 1.161 207 Y CB -1.111 37.262 38.460 -0.146 0.000 0.997 207 Y HN 0.219 nan 8.280 nan 0.000 0.522 208 S N 0.129 115.837 115.700 0.013 0.000 2.370 208 S HA -0.186 4.284 4.470 -0.000 0.000 0.226 208 S C 2.424 176.953 174.600 -0.118 0.000 1.033 208 S CA 1.198 59.375 58.200 -0.038 0.000 1.011 208 S CB -1.023 62.154 63.200 -0.037 0.000 0.852 208 S HN 0.687 nan 8.310 nan 0.000 0.457 209 G N 1.936 110.617 108.800 -0.199 0.000 2.459 209 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.217 209 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.217 209 G C 1.325 176.118 174.900 -0.179 0.000 1.183 209 G CA 0.985 45.802 45.100 -0.472 0.000 0.776 209 G HN 0.512 nan 8.290 nan 0.000 0.552 210 I N 0.798 121.434 120.570 0.110 0.000 2.208 210 I HA -0.196 3.974 4.170 -0.000 0.000 0.245 210 I C 2.991 179.039 176.117 -0.115 0.000 1.097 210 I CA 1.584 62.929 61.300 0.075 0.000 1.363 210 I CB -0.668 37.465 38.000 0.221 0.000 1.051 210 I HN 0.111 nan 8.210 nan 0.000 0.413 211 T N 0.817 115.335 114.554 -0.060 0.000 2.746 211 T HA -0.169 4.181 4.350 -0.000 0.000 0.267 211 T C 2.098 176.716 174.700 -0.137 0.000 1.039 211 T CA 1.495 63.554 62.100 -0.069 0.000 1.142 211 T CB -0.355 68.494 68.868 -0.031 0.000 0.866 211 T HN 0.498 nan 8.240 nan 0.000 0.444 212 A N 1.588 124.307 122.820 -0.170 0.000 1.883 212 A HA 0.102 4.422 4.320 -0.000 0.000 0.217 212 A C 2.682 180.115 177.584 -0.253 0.000 1.186 212 A CA 1.969 53.893 52.037 -0.188 0.000 0.624 212 A CB -1.239 17.638 19.000 -0.206 0.000 0.822 212 A HN 0.511 nan 8.150 nan 0.000 0.444 213 A N -0.260 122.314 122.820 -0.411 0.000 1.883 213 A HA -0.121 4.199 4.320 -0.000 0.000 0.217 213 A C 2.191 179.438 177.584 -0.562 0.000 1.186 213 A CA 1.671 53.285 52.037 -0.706 0.000 0.624 213 A CB -0.698 17.288 19.000 -1.690 0.000 0.822 213 A HN 0.490 nan 8.150 nan 0.000 0.444 214 L N -0.905 120.044 121.223 -0.457 0.000 2.083 214 L HA -0.199 4.141 4.340 -0.000 0.000 0.209 214 L C 3.092 179.898 176.870 -0.107 0.000 1.083 214 L CA 0.957 55.693 54.840 -0.172 0.000 0.752 214 L CB -0.538 41.485 42.059 -0.060 0.000 0.899 214 L HN 0.457 nan 8.230 nan 0.000 0.433 215 A N 0.005 122.757 122.820 -0.114 0.000 1.908 215 A HA -0.188 4.132 4.320 -0.000 0.000 0.218 215 A C 2.501 180.052 177.584 -0.055 0.000 1.181 215 A CA 1.891 53.884 52.037 -0.074 0.000 0.627 215 A CB -0.626 18.329 19.000 -0.076 0.000 0.818 215 A HN 0.415 nan 8.150 nan 0.000 0.445 216 A N -0.633 122.152 122.820 -0.058 0.000 1.874 216 A HA 0.079 4.399 4.320 -0.000 0.000 0.214 216 A C 2.138 179.767 177.584 0.076 0.000 1.189 216 A CA 1.174 53.219 52.037 0.014 0.000 0.615 216 A CB -0.625 18.391 19.000 0.026 0.000 0.830 216 A HN 0.465 nan 8.150 nan 0.000 0.443 217 L N -0.261 120.971 121.223 0.014 0.000 2.137 217 L HA -0.262 4.078 4.340 -0.000 0.000 0.213 217 L C 2.567 179.331 176.870 -0.176 0.000 1.085 217 L CA 2.317 57.035 54.840 -0.202 0.000 0.760 217 L CB -0.312 41.615 42.059 -0.219 0.000 0.893 217 L HN 0.566 nan 8.230 nan 0.000 0.434 218 K N 0.030 120.377 120.400 -0.089 0.000 2.209 218 K HA -0.083 4.237 4.320 -0.000 0.000 0.204 218 K C 0.942 177.516 176.600 -0.043 0.000 1.048 218 K CA 0.813 57.059 56.287 -0.069 0.000 0.940 218 K CB -0.236 32.237 32.500 -0.046 0.000 0.729 218 K HN 0.363 nan 8.250 nan 0.000 0.451 219 G N 1.213 110.006 108.800 -0.012 0.000 2.483 219 G HA2 0.099 4.059 3.960 -0.000 0.000 0.248 219 G HA3 0.099 4.059 3.960 -0.000 0.000 0.248 219 G C -1.801 173.112 174.900 0.021 0.000 1.248 219 G CA -1.190 43.915 45.100 0.008 0.000 0.838 219 G HN 0.121 nan 8.290 nan 0.000 0.566 220 P HA -0.063 nan 4.420 nan 0.000 0.228 220 P C 1.372 178.702 177.300 0.049 0.000 1.151 220 P CA 0.646 63.760 63.100 0.023 0.000 0.770 220 P CB 0.255 31.963 31.700 0.014 0.000 0.786 221 L N -2.170 119.087 121.223 0.057 0.000 2.591 221 L HA 0.055 4.395 4.340 -0.000 0.000 0.228 221 L C 2.103 179.054 176.870 0.134 0.000 1.133 221 L CA 0.470 55.352 54.840 0.070 0.000 0.880 221 L CB -0.635 41.444 42.059 0.033 0.000 1.033 221 L HN 0.122 nan 8.230 nan 0.000 0.450 222 H N -0.638 118.434 119.070 0.005 0.000 1.985 222 H HA 0.282 4.838 4.556 -0.000 0.000 0.159 222 H C 1.028 176.331 175.328 -0.043 0.000 1.010 222 H CA 0.417 56.467 56.048 0.003 0.000 1.075 222 H CB -0.156 29.595 29.762 -0.020 0.000 0.963 222 H HN 0.029 nan 8.280 nan 0.000 0.330 223 G N -1.295 107.415 108.800 -0.151 0.000 2.651 223 G HA2 0.379 4.339 3.960 -0.000 0.000 0.260 223 G HA3 0.379 4.339 3.960 -0.000 0.000 0.260 223 G C 0.834 175.708 174.900 -0.043 0.000 1.216 223 G CA 0.167 45.135 45.100 -0.221 0.000 0.913 223 G HN 1.086 nan 8.290 nan 0.000 0.535 224 G N -1.544 107.242 108.800 -0.023 0.000 2.199 224 G HA2 -0.027 3.933 3.960 -0.000 0.000 0.254 224 G HA3 -0.027 3.933 3.960 -0.000 0.000 0.254 224 G C 1.394 176.329 174.900 0.058 0.000 0.982 224 G CA 1.274 46.381 45.100 0.012 0.000 0.632 224 G HN 1.667 nan 8.290 nan 0.000 0.529 225 A N 0.353 123.235 122.820 0.103 0.000 1.929 225 A HA 0.536 4.856 4.320 -0.000 0.000 0.216 225 A C 2.785 180.438 177.584 0.114 0.000 1.176 225 A CA 2.378 54.488 52.037 0.121 0.000 0.628 225 A CB -0.737 18.370 19.000 0.179 0.000 0.816 225 A HN 1.732 nan 8.150 nan 0.000 0.444 226 A N 0.109 123.030 122.820 0.169 0.000 1.930 226 A HA -0.113 4.207 4.320 -0.000 0.000 0.217 226 A C 1.858 179.556 177.584 0.191 0.000 1.175 226 A CA 1.840 53.980 52.037 0.172 0.000 0.627 226 A CB -0.437 18.701 19.000 0.230 0.000 0.815 226 A HN 0.523 nan 8.150 nan 0.000 0.443 227 E N 0.225 120.551 120.200 0.210 0.000 2.047 227 E HA -0.015 4.335 4.350 -0.000 0.000 0.191 227 E C 2.238 178.836 176.600 -0.002 0.000 0.987 227 E CA 1.300 57.764 56.400 0.108 0.000 0.799 227 E CB -0.461 29.236 29.700 -0.004 0.000 0.752 227 E HN 0.566 nan 8.360 nan 0.000 0.449 228 A N 1.200 124.011 122.820 -0.014 0.000 1.940 228 A HA -0.141 4.179 4.320 -0.000 0.000 0.219 228 A C 2.373 179.853 177.584 -0.172 0.000 1.176 228 A CA 1.901 53.907 52.037 -0.052 0.000 0.631 228 A CB -0.908 18.089 19.000 -0.004 0.000 0.814 228 A HN 0.290 nan 8.150 nan 0.000 0.446 229 A N 0.184 122.863 122.820 -0.235 0.000 1.858 229 A HA -0.084 4.236 4.320 -0.000 0.000 0.216 229 A C 2.012 178.909 177.584 -1.144 0.000 1.190 229 A CA 1.661 53.307 52.037 -0.651 0.000 0.617 229 A CB -0.544 18.142 19.000 -0.523 0.000 0.827 229 A HN 0.403 nan 8.150 nan 0.000 0.443 230 I N 0.196 120.457 120.570 -0.515 0.000 2.163 230 I HA -0.292 3.878 4.170 -0.000 0.000 0.243 230 I C 2.970 178.956 176.117 -0.218 0.000 1.085 230 I CA 1.542 62.705 61.300 -0.228 0.000 1.347 230 I CB -1.735 36.328 38.000 0.104 0.000 1.044 230 I HN 0.379 nan 8.210 nan 0.000 0.408 231 A N 1.182 123.895 122.820 -0.180 0.000 1.892 231 A HA -0.274 4.046 4.320 -0.000 0.000 0.218 231 A C 2.308 179.794 177.584 -0.163 0.000 1.188 231 A CA 2.212 54.181 52.037 -0.114 0.000 0.631 231 A CB -0.891 18.069 19.000 -0.067 0.000 0.822 231 A HN 0.704 nan 8.150 nan 0.000 0.447 232 Q N -1.408 118.216 119.800 -0.293 0.000 2.167 232 Q HA -0.114 4.226 4.340 -0.000 0.000 0.202 232 Q C 1.926 177.682 176.000 -0.406 0.000 0.970 232 Q CA 1.502 57.127 55.803 -0.296 0.000 0.855 232 Q CB -0.615 28.002 28.738 -0.201 0.000 0.911 232 Q HN 0.671 nan 8.270 nan 0.000 0.438 233 F N 1.877 121.666 119.950 -0.269 0.000 2.134 233 F HA -0.161 4.365 4.527 -0.000 0.000 0.299 233 F C 1.791 177.458 175.800 -0.222 0.000 1.097 233 F CA 0.556 58.394 58.000 -0.269 0.000 1.264 233 F CB -0.075 38.813 39.000 -0.186 0.000 1.001 233 F HN 0.120 nan 8.300 nan 0.000 0.479 234 D N 0.350 120.764 120.400 0.025 0.000 2.144 234 D HA -0.158 4.482 4.640 -0.000 0.000 0.200 234 D C 2.019 178.294 176.300 -0.041 0.000 0.978 234 D CA 1.440 55.443 54.000 0.005 0.000 0.833 234 D CB -0.435 40.377 40.800 0.019 0.000 0.961 234 D HN 0.524 nan 8.370 nan 0.000 0.470 235 E N 0.528 120.675 120.200 -0.088 0.000 2.150 235 E HA -0.096 4.254 4.350 -0.000 0.000 0.193 235 E C 2.169 178.686 176.600 -0.138 0.000 0.985 235 E CA 0.507 56.876 56.400 -0.052 0.000 0.814 235 E CB -0.384 29.358 29.700 0.071 0.000 0.752 235 E HN 0.261 nan 8.360 nan 0.000 0.466 236 I N 0.720 121.055 120.570 -0.391 0.000 2.226 236 I HA -0.290 3.880 4.170 -0.000 0.000 0.245 236 I C 1.660 177.717 176.117 -0.099 0.000 1.100 236 I CA 1.167 62.248 61.300 -0.365 0.000 1.374 236 I CB -0.168 37.566 38.000 -0.445 0.000 1.057 236 I HN 0.109 nan 8.210 nan 0.000 0.413 237 K N -0.511 119.848 120.400 -0.068 0.000 9.188 237 K HA -0.272 4.048 4.320 -0.000 0.000 0.503 237 K C 0.389 176.987 176.600 -0.003 0.000 0.367 237 K CA 2.143 58.422 56.287 -0.014 0.000 1.958 237 K CB -1.362 31.144 32.500 0.010 0.000 0.698 237 K HN 0.365 nan 8.250 nan 0.000 1.029 238 D N 0.670 121.074 120.400 0.006 0.000 2.278 238 D HA 0.324 4.964 4.640 -0.000 0.000 0.245 238 D C -2.013 174.299 176.300 0.020 0.000 1.052 238 D CA -2.164 51.847 54.000 0.018 0.000 0.834 238 D CB 1.679 42.499 40.800 0.033 0.000 1.194 238 D HN -0.116 nan 8.370 nan 0.000 0.481 239 P HA -0.061 nan 4.420 nan 0.000 0.219 239 P C 0.796 178.131 177.300 0.058 0.000 1.146 239 P CA 0.993 64.104 63.100 0.018 0.000 0.808 239 P CB 0.261 31.961 31.700 0.001 0.000 0.779 240 A N -1.532 121.322 122.820 0.057 0.000 2.119 240 A HA -0.019 4.300 4.320 -0.000 0.000 0.217 240 A C 1.900 179.536 177.584 0.087 0.000 1.153 240 A CA 1.083 53.163 52.037 0.072 0.000 0.692 240 A CB -1.072 17.962 19.000 0.056 0.000 0.799 240 A HN 0.156 nan 8.150 nan 0.000 0.458 241 M N -0.736 118.917 119.600 0.088 0.000 2.419 241 M HA 0.094 4.574 4.480 -0.000 0.000 0.252 241 M C 1.223 177.618 176.300 0.159 0.000 1.143 241 M CA -0.089 55.277 55.300 0.110 0.000 0.985 241 M CB 0.582 33.243 32.600 0.102 0.000 1.489 241 M HN 0.169 nan 8.290 nan 0.000 0.484 242 V N 0.477 120.488 119.914 0.163 0.000 2.295 242 V HA -0.274 3.846 4.120 -0.000 0.000 0.246 242 V C 2.185 178.392 176.094 0.189 0.000 1.049 242 V CA 2.226 64.662 62.300 0.228 0.000 1.024 242 V CB -0.470 31.526 31.823 0.287 0.000 0.648 242 V HN 0.552 nan 8.190 nan 0.000 0.447 243 E N 0.200 120.398 120.200 -0.004 0.000 2.072 243 E HA -0.269 4.081 4.350 -0.000 0.000 0.191 243 E C 2.274 178.836 176.600 -0.064 0.000 0.985 243 E CA 1.452 57.629 56.400 -0.371 0.000 0.801 243 E CB -0.081 29.352 29.700 -0.446 0.000 0.750 243 E HN 0.575 nan 8.360 nan 0.000 0.452 244 K N -0.165 120.257 120.400 0.037 0.000 2.032 244 K HA -0.215 4.105 4.320 -0.000 0.000 0.209 244 K C 1.925 178.594 176.600 0.115 0.000 1.048 244 K CA 1.711 58.035 56.287 0.060 0.000 0.927 244 K CB -0.447 32.097 32.500 0.073 0.000 0.712 244 K HN 0.272 nan 8.250 nan 0.000 0.441 245 W N 0.519 121.838 121.300 0.031 0.000 2.358 245 W HA -0.223 4.437 4.660 -0.000 0.000 0.303 245 W C 1.750 178.314 176.519 0.075 0.000 1.208 245 W CA 1.626 59.004 57.345 0.056 0.000 1.274 245 W CB -0.442 29.072 29.460 0.090 0.000 1.138 245 W HN 0.158 nan 8.180 nan 0.000 0.515 246 F N 2.078 122.149 119.950 0.202 0.000 2.095 246 F HA -0.300 4.227 4.527 -0.000 0.000 0.298 246 F C 2.141 177.840 175.800 -0.167 0.000 1.104 246 F CA 2.453 60.468 58.000 0.026 0.000 1.232 246 F CB -0.906 38.103 39.000 0.015 0.000 0.987 246 F HN -0.162 nan 8.300 nan 0.000 0.475 247 N N 0.537 119.159 118.700 -0.131 0.000 2.106 247 N HA -0.159 4.581 4.740 -0.000 0.000 0.188 247 N C 1.449 176.791 175.510 -0.279 0.000 1.029 247 N CA 1.644 54.553 53.050 -0.235 0.000 0.848 247 N CB -0.684 37.736 38.487 -0.110 0.000 1.007 247 N HN 0.323 nan 8.380 nan 0.000 0.423 248 D N 0.395 120.644 120.400 -0.250 0.000 2.178 248 D HA -0.021 4.619 4.640 -0.000 0.000 0.202 248 D C 1.285 177.363 176.300 -0.369 0.000 0.974 248 D CA 0.832 54.679 54.000 -0.255 0.000 0.841 248 D CB -0.045 40.637 40.800 -0.197 0.000 0.953 248 D HN 0.311 nan 8.370 nan 0.000 0.478 249 N N -0.617 117.734 118.700 -0.582 0.000 2.516 249 N HA 0.051 4.791 4.740 -0.000 0.000 0.197 249 N C 1.455 176.624 175.510 -0.568 0.000 1.064 249 N CA 0.103 52.741 53.050 -0.685 0.000 0.866 249 N CB 1.125 38.853 38.487 -1.265 0.000 1.255 249 N HN 0.089 nan 8.380 nan 0.000 0.447 250 I N 1.469 121.661 120.570 -0.630 0.000 2.900 250 I HA 0.061 4.231 4.170 -0.000 0.000 0.251 250 I C 2.272 178.133 176.117 -0.426 0.000 1.102 250 I CA 0.278 61.271 61.300 -0.510 0.000 1.457 250 I CB -0.922 36.748 38.000 -0.549 0.000 1.285 250 I HN -0.092 nan 8.210 nan 0.000 0.459 251 I N 2.061 122.266 120.570 -0.610 0.000 2.194 251 I HA -0.288 3.882 4.170 -0.000 0.000 0.246 251 I C 1.436 177.425 176.117 -0.213 0.000 1.093 251 I CA 1.609 62.687 61.300 -0.370 0.000 1.355 251 I CB -1.190 36.573 38.000 -0.395 0.000 1.046 251 I HN 0.321 nan 8.210 nan 0.000 0.413 252 N N 0.882 119.441 118.700 -0.235 0.000 2.449 252 N HA 0.077 4.816 4.740 -0.000 0.000 0.191 252 N C 1.375 176.795 175.510 -0.150 0.000 1.161 252 N CA 0.852 53.802 53.050 -0.167 0.000 0.863 252 N CB 0.080 38.471 38.487 -0.160 0.000 0.980 252 N HN 0.475 nan 8.380 nan 0.000 0.458 253 G N 0.900 109.600 108.800 -0.166 0.000 2.153 253 G HA2 -0.357 3.603 3.960 -0.000 0.000 0.252 253 G HA3 -0.357 3.603 3.960 -0.000 0.000 0.252 253 G C 1.077 175.895 174.900 -0.137 0.000 0.994 253 G CA 0.610 45.628 45.100 -0.137 0.000 0.698 253 G HN 0.374 nan 8.290 nan 0.000 0.521 254 K N -0.516 119.781 120.400 -0.171 0.000 2.076 254 K HA 0.050 4.370 4.320 -0.000 0.000 0.204 254 K C 1.165 177.684 176.600 -0.136 0.000 1.051 254 K CA 0.959 57.156 56.287 -0.151 0.000 0.949 254 K CB 0.148 32.540 32.500 -0.180 0.000 0.726 254 K HN 0.412 nan 8.250 nan 0.000 0.443 255 K N 0.663 120.960 120.400 -0.173 0.000 2.395 255 K HA 0.291 4.611 4.320 -0.000 0.000 0.247 255 K C -0.718 175.815 176.600 -0.112 0.000 0.973 255 K CA -0.841 55.375 56.287 -0.119 0.000 0.828 255 K CB 2.564 35.003 32.500 -0.102 0.000 1.272 255 K HN -0.110 nan 8.250 nan 0.000 0.439 256 R N 1.777 122.243 120.500 -0.056 0.000 2.438 256 R HA 0.130 4.470 4.340 -0.000 0.000 0.287 256 R C -0.587 175.716 176.300 0.005 0.000 1.077 256 R CA -0.609 55.460 56.100 -0.052 0.000 1.034 256 R CB 0.399 30.688 30.300 -0.020 0.000 0.993 256 R HN 0.380 nan 8.270 nan 0.000 0.459 257 L N 6.051 127.252 121.223 -0.036 0.000 2.485 257 L HA 0.136 4.476 4.340 -0.000 0.000 0.279 257 L C -0.465 176.502 176.870 0.161 0.000 1.124 257 L CA 0.487 55.367 54.840 0.067 0.000 0.888 257 L CB 0.597 42.588 42.059 -0.112 0.000 1.217 257 L HN 0.618 nan 8.230 nan 0.000 0.464 258 M N 4.364 124.093 119.600 0.215 0.000 2.233 258 M HA 0.268 4.748 4.480 -0.000 0.000 0.350 258 M C 1.429 177.949 176.300 0.366 0.000 1.176 258 M CA 0.398 55.816 55.300 0.197 0.000 1.150 258 M CB 0.087 32.725 32.600 0.064 0.000 1.530 258 M HN 0.808 nan 8.290 nan 0.000 0.459 259 G N 2.061 111.055 108.800 0.324 0.000 2.168 259 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.257 259 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.257 259 G C -0.347 174.786 174.900 0.389 0.000 0.997 259 G CA -0.052 45.285 45.100 0.395 0.000 0.708 259 G HN 0.534 nan 8.290 nan 0.000 0.520 260 F N 0.336 120.375 119.950 0.148 0.000 2.538 260 F HA 0.679 5.206 4.527 -0.000 0.000 0.325 260 F C 0.891 176.742 175.800 0.085 0.000 1.066 260 F CA 0.202 58.241 58.000 0.064 0.000 0.946 260 F CB 2.095 41.109 39.000 0.023 0.000 1.199 260 F HN 0.992 nan 8.300 nan 0.000 0.473 261 G N 1.936 110.881 108.800 0.241 0.000 2.712 261 G HA2 0.134 4.094 3.960 -0.000 0.000 0.686 261 G HA3 0.134 4.094 3.960 -0.000 0.000 0.686 261 G C -1.665 173.412 174.900 0.294 0.000 1.321 261 G CA -0.731 44.508 45.100 0.232 0.000 0.813 261 G HN 1.078 nan 8.290 nan 0.000 0.599 262 H N 0.894 120.064 119.070 0.167 0.000 3.094 262 H HA 0.314 4.870 4.556 -0.000 0.000 0.335 262 H C 1.093 176.499 175.328 0.131 0.000 1.254 262 H CA -0.712 55.445 56.048 0.181 0.000 1.240 262 H CB 1.235 31.164 29.762 0.278 0.000 1.936 262 H HN 0.489 nan 8.280 nan 0.000 0.536 263 R N 1.659 122.103 120.500 -0.093 0.000 2.115 263 R HA -0.037 4.303 4.340 -0.000 0.000 0.230 263 R C 1.301 177.683 176.300 0.138 0.000 1.111 263 R CA 1.499 57.605 56.100 0.010 0.000 0.976 263 R CB 0.127 30.374 30.300 -0.088 0.000 0.870 263 R HN 0.355 nan 8.270 nan 0.000 0.445 264 V N -1.159 118.967 119.914 0.354 0.000 2.599 264 V HA 0.005 4.125 4.120 -0.000 0.000 0.237 264 V C 0.551 176.696 176.094 0.085 0.000 1.081 264 V CA 0.282 62.657 62.300 0.125 0.000 1.107 264 V CB -0.334 31.433 31.823 -0.093 0.000 0.808 264 V HN 0.074 nan 8.190 nan 0.000 0.486 265 Y N 1.823 122.252 120.300 0.216 0.000 2.569 265 Y HA 0.154 4.704 4.550 -0.000 0.000 0.332 265 Y C 1.196 177.194 175.900 0.164 0.000 1.120 265 Y CA -0.152 57.991 58.100 0.072 0.000 1.416 265 Y CB 0.475 38.876 38.460 -0.098 0.000 1.210 265 Y HN 0.006 nan 8.280 nan 0.000 0.528 266 K N 1.839 122.421 120.400 0.304 0.000 2.440 266 K HA 0.177 4.497 4.320 -0.000 0.000 0.206 266 K C 0.201 177.002 176.600 0.334 0.000 1.025 266 K CA 0.040 56.499 56.287 0.286 0.000 1.135 266 K CB 0.723 33.348 32.500 0.207 0.000 0.856 266 K HN 0.644 nan 8.250 nan 0.000 0.502 267 T N -1.736 112.966 114.554 0.247 0.000 2.754 267 T HA 0.311 4.661 4.350 -0.000 0.000 0.296 267 T C -1.356 173.221 174.700 -0.204 0.000 1.205 267 T CA -0.634 61.415 62.100 -0.085 0.000 1.009 267 T CB 0.548 69.359 68.868 -0.095 0.000 1.368 267 T HN 0.063 nan 8.240 nan 0.000 0.509 268 Y N 2.229 122.150 120.300 -0.631 0.000 2.717 268 Y HA 0.196 4.746 4.550 -0.000 0.000 0.330 268 Y C 0.787 176.452 175.900 -0.392 0.000 1.217 268 Y CA 0.353 58.212 58.100 -0.401 0.000 1.506 268 Y CB 0.474 38.706 38.460 -0.381 0.000 1.268 268 Y HN 0.527 nan 8.280 nan 0.000 0.561 269 D N 8.431 128.614 120.400 -0.363 0.000 2.343 269 D HA 0.060 4.700 4.640 -0.000 0.000 0.255 269 D C -1.658 174.443 176.300 -0.332 0.000 1.187 269 D CA -2.146 51.464 54.000 -0.649 0.000 0.875 269 D CB 1.468 41.992 40.800 -0.460 0.000 1.136 269 D HN 0.333 nan 8.370 nan 0.000 0.469 270 P HA -0.149 nan 4.420 nan 0.000 0.219 270 P C 1.038 178.232 177.300 -0.177 0.000 1.146 270 P CA 0.990 63.959 63.100 -0.218 0.000 0.808 270 P CB 0.408 31.983 31.700 -0.207 0.000 0.779 271 R N 0.026 120.402 120.500 -0.206 0.000 2.090 271 R HA 0.036 4.376 4.340 -0.000 0.000 0.228 271 R C 2.559 178.859 176.300 0.001 0.000 1.110 271 R CA 1.336 57.318 56.100 -0.196 0.000 0.973 271 R CB -0.984 29.196 30.300 -0.200 0.000 0.869 271 R HN 0.136 nan 8.270 nan 0.000 0.440 272 A N 1.571 124.467 122.820 0.127 0.000 1.969 272 A HA -0.192 4.128 4.320 -0.000 0.000 0.218 272 A C 2.053 179.871 177.584 0.390 0.000 1.169 272 A CA 1.353 53.608 52.037 0.364 0.000 0.635 272 A CB -0.337 18.797 19.000 0.224 0.000 0.810 272 A HN 0.227 nan 8.150 nan 0.000 0.445 273 K N -0.260 120.295 120.400 0.259 0.000 2.057 273 K HA -0.117 4.203 4.320 -0.000 0.000 0.207 273 K C 1.749 178.317 176.600 -0.054 0.000 1.049 273 K CA 1.737 58.057 56.287 0.055 0.000 0.931 273 K CB -0.299 32.135 32.500 -0.109 0.000 0.714 273 K HN 0.496 nan 8.250 nan 0.000 0.440 274 I N 0.035 120.531 120.570 -0.123 0.000 2.286 274 I HA -0.216 3.954 4.170 -0.000 0.000 0.245 274 I C 1.946 177.959 176.117 -0.173 0.000 1.104 274 I CA 1.128 62.299 61.300 -0.216 0.000 1.397 274 I CB -0.211 37.576 38.000 -0.354 0.000 1.072 274 I HN 0.108 nan 8.210 nan 0.000 0.417 275 F N 1.066 121.006 119.950 -0.016 0.000 2.171 275 F HA -0.243 4.284 4.527 -0.000 0.000 0.300 275 F C 2.631 178.409 175.800 -0.036 0.000 1.090 275 F CA 1.286 59.294 58.000 0.014 0.000 1.293 275 F CB -0.276 38.787 39.000 0.106 0.000 1.013 275 F HN -0.061 nan 8.300 nan 0.000 0.486 276 K N 0.633 121.034 120.400 0.002 0.000 2.044 276 K HA -0.184 4.136 4.320 -0.000 0.000 0.210 276 K C 2.349 178.813 176.600 -0.227 0.000 1.049 276 K CA 1.597 57.579 56.287 -0.508 0.000 0.927 276 K CB -0.751 31.278 32.500 -0.784 0.000 0.713 276 K HN 0.310 nan 8.250 nan 0.000 0.443 277 G N 1.362 110.071 108.800 -0.151 0.000 2.446 277 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.217 277 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.217 277 G C 1.524 176.354 174.900 -0.116 0.000 1.168 277 G CA 1.204 46.227 45.100 -0.128 0.000 0.771 277 G HN 0.309 nan 8.290 nan 0.000 0.551 278 I N 1.404 121.938 120.570 -0.060 0.000 2.226 278 I HA -0.151 4.019 4.170 -0.000 0.000 0.245 278 I C 3.280 179.374 176.117 -0.039 0.000 1.100 278 I CA 0.919 62.205 61.300 -0.024 0.000 1.374 278 I CB -0.197 37.835 38.000 0.053 0.000 1.057 278 I HN 0.247 nan 8.210 nan 0.000 0.413 279 A N 0.264 123.072 122.820 -0.020 0.000 1.902 279 A HA -0.242 4.077 4.320 -0.000 0.000 0.217 279 A C 2.349 179.745 177.584 -0.312 0.000 1.181 279 A CA 1.700 53.723 52.037 -0.025 0.000 0.623 279 A CB -0.526 18.588 19.000 0.190 0.000 0.818 279 A HN 0.397 nan 8.150 nan 0.000 0.443 280 E N 0.644 120.518 120.200 -0.542 0.000 2.023 280 E HA -0.219 4.131 4.350 -0.000 0.000 0.196 280 E C 1.939 178.300 176.600 -0.398 0.000 1.003 280 E CA 1.847 57.750 56.400 -0.829 0.000 0.809 280 E CB -0.274 29.139 29.700 -0.479 0.000 0.755 280 E HN 0.669 nan 8.360 nan 0.000 0.449 281 K N 0.118 120.377 120.400 -0.234 0.000 2.025 281 K HA -0.054 4.266 4.320 -0.000 0.000 0.207 281 K C 2.511 179.040 176.600 -0.118 0.000 1.049 281 K CA 1.239 57.437 56.287 -0.149 0.000 0.933 281 K CB -0.198 32.239 32.500 -0.104 0.000 0.714 281 K HN 0.155 nan 8.250 nan 0.000 0.438 282 L N 1.150 122.319 121.223 -0.090 0.000 2.027 282 L HA -0.179 4.160 4.340 -0.000 0.000 0.206 282 L C 2.725 179.570 176.870 -0.041 0.000 1.074 282 L CA 1.610 56.422 54.840 -0.047 0.000 0.745 282 L CB -0.812 41.242 42.059 -0.008 0.000 0.898 282 L HN 0.294 nan 8.230 nan 0.000 0.433 283 S N -0.472 115.206 115.700 -0.037 0.000 2.402 283 S HA -0.151 4.319 4.470 -0.000 0.000 0.229 283 S C 2.081 176.700 174.600 0.032 0.000 1.021 283 S CA 1.021 59.248 58.200 0.045 0.000 0.974 283 S CB -0.622 62.648 63.200 0.116 0.000 0.800 283 S HN 0.528 nan 8.310 nan 0.000 0.484 284 S N 1.738 117.371 115.700 -0.112 0.000 2.500 284 S HA 0.010 4.480 4.470 -0.000 0.000 0.239 284 S C 1.462 175.928 174.600 -0.224 0.000 0.989 284 S CA 0.787 58.748 58.200 -0.398 0.000 0.951 284 S CB -0.451 62.481 63.200 -0.448 0.000 0.759 284 S HN 0.621 nan 8.310 nan 0.000 0.523 285 K N 0.783 121.114 120.400 -0.116 0.000 2.379 285 K HA 0.220 4.540 4.320 -0.000 0.000 0.194 285 K C -0.051 176.521 176.600 -0.046 0.000 1.031 285 K CA 0.446 56.686 56.287 -0.079 0.000 1.037 285 K CB 0.249 32.712 32.500 -0.062 0.000 0.824 285 K HN 0.321 nan 8.250 nan 0.000 0.516 286 K N 0.534 120.922 120.400 -0.020 0.000 2.572 286 K HA 0.179 4.499 4.320 -0.000 0.000 0.244 286 K C -2.454 174.177 176.600 0.052 0.000 0.965 286 K CA -1.921 54.372 56.287 0.011 0.000 0.943 286 K CB 1.839 34.350 32.500 0.018 0.000 1.154 286 K HN -0.266 nan 8.250 nan 0.000 0.447 287 P HA -0.288 nan 4.420 nan 0.000 0.219 287 P C 0.536 177.898 177.300 0.104 0.000 1.158 287 P CA 1.637 64.785 63.100 0.080 0.000 0.895 287 P CB 0.351 32.078 31.700 0.046 0.000 0.792 288 E N -0.849 119.396 120.200 0.074 0.000 2.077 288 E HA -0.114 4.236 4.350 -0.000 0.000 0.193 288 E C 1.982 178.635 176.600 0.088 0.000 0.989 288 E CA 0.995 57.437 56.400 0.070 0.000 0.800 288 E CB -1.574 28.159 29.700 0.055 0.000 0.746 288 E HN 0.127 nan 8.360 nan 0.000 0.452 289 V N 0.797 120.773 119.914 0.102 0.000 2.591 289 V HA -0.184 3.936 4.120 -0.000 0.000 0.249 289 V C 2.311 178.498 176.094 0.155 0.000 1.053 289 V CA 1.598 63.970 62.300 0.120 0.000 1.068 289 V CB -0.617 31.272 31.823 0.109 0.000 0.689 289 V HN 0.432 nan 8.190 nan 0.000 0.462 290 H N 0.838 119.946 119.070 0.063 0.000 2.423 290 H HA -0.083 4.473 4.556 -0.000 0.000 0.297 290 H C 2.257 177.652 175.328 0.113 0.000 1.075 290 H CA 1.275 57.374 56.048 0.086 0.000 1.342 290 H CB 0.338 30.128 29.762 0.046 0.000 1.395 290 H HN 0.399 nan 8.280 nan 0.000 0.530 291 K N 0.148 120.578 120.400 0.050 0.000 2.097 291 K HA -0.093 4.227 4.320 -0.000 0.000 0.206 291 K C 2.225 178.793 176.600 -0.055 0.000 1.049 291 K CA 1.284 57.562 56.287 -0.016 0.000 0.933 291 K CB 0.096 32.613 32.500 0.029 0.000 0.717 291 K HN 0.107 nan 8.250 nan 0.000 0.442 292 V N 0.669 120.581 119.914 -0.004 0.000 2.295 292 V HA -0.279 3.841 4.120 -0.000 0.000 0.246 292 V C 2.105 178.096 176.094 -0.172 0.000 1.049 292 V CA 1.747 64.030 62.300 -0.028 0.000 1.024 292 V CB -0.676 31.205 31.823 0.096 0.000 0.648 292 V HN 0.261 nan 8.190 nan 0.000 0.447 293 Y N 1.221 121.405 120.300 -0.193 0.000 2.128 293 Y HA -0.216 4.334 4.550 -0.000 0.000 0.284 293 Y C 2.670 178.417 175.900 -0.256 0.000 1.154 293 Y CA 1.965 59.945 58.100 -0.199 0.000 1.149 293 Y CB -0.160 38.216 38.460 -0.140 0.000 0.976 293 Y HN 0.234 nan 8.280 nan 0.000 0.505 294 E N 0.411 120.421 120.200 -0.316 0.000 2.058 294 E HA -0.235 4.115 4.350 -0.000 0.000 0.194 294 E C 2.354 178.784 176.600 -0.283 0.000 0.997 294 E CA 1.853 58.074 56.400 -0.299 0.000 0.801 294 E CB -0.523 29.054 29.700 -0.205 0.000 0.746 294 E HN 0.602 nan 8.360 nan 0.000 0.450 295 I N 1.136 121.542 120.570 -0.274 0.000 2.179 295 I HA -0.278 3.892 4.170 -0.000 0.000 0.242 295 I C 2.555 178.438 176.117 -0.391 0.000 1.088 295 I CA 1.163 62.313 61.300 -0.251 0.000 1.357 295 I CB -0.356 37.525 38.000 -0.198 0.000 1.051 295 I HN 0.010 nan 8.210 nan 0.000 0.409 296 A N 0.771 123.124 122.820 -0.779 0.000 1.883 296 A HA -0.275 4.045 4.320 -0.000 0.000 0.217 296 A C 2.448 179.899 177.584 -0.221 0.000 1.186 296 A CA 2.782 54.240 52.037 -0.965 0.000 0.624 296 A CB -1.346 16.831 19.000 -1.370 0.000 0.822 296 A HN 0.545 nan 8.150 nan 0.000 0.444 297 T N -2.395 111.985 114.554 -0.290 0.000 2.904 297 T HA -0.050 4.300 4.350 -0.000 0.000 0.267 297 T C 1.832 176.479 174.700 -0.088 0.000 1.059 297 T CA 1.399 63.424 62.100 -0.125 0.000 1.137 297 T CB -0.217 68.450 68.868 -0.334 0.000 0.879 297 T HN 0.499 nan 8.240 nan 0.000 0.467 298 K N 0.470 120.792 120.400 -0.131 0.000 2.025 298 K HA 0.060 4.380 4.320 -0.000 0.000 0.207 298 K C 2.228 178.770 176.600 -0.096 0.000 1.049 298 K CA 1.231 57.437 56.287 -0.135 0.000 0.933 298 K CB -0.475 32.001 32.500 -0.041 0.000 0.714 298 K HN 0.209 nan 8.250 nan 0.000 0.438 299 L N 2.132 123.412 121.223 0.094 0.000 2.079 299 L HA -0.200 4.140 4.340 -0.000 0.000 0.210 299 L C 2.277 179.257 176.870 0.183 0.000 1.081 299 L CA 1.782 56.773 54.840 0.251 0.000 0.752 299 L CB -0.456 41.819 42.059 0.360 0.000 0.896 299 L HN 0.226 nan 8.230 nan 0.000 0.433 300 E N -0.813 119.515 120.200 0.214 0.000 2.058 300 E HA -0.288 4.062 4.350 -0.000 0.000 0.194 300 E C 1.841 178.522 176.600 0.134 0.000 0.997 300 E CA 1.712 58.245 56.400 0.221 0.000 0.801 300 E CB -0.267 29.555 29.700 0.203 0.000 0.746 300 E HN 0.622 nan 8.360 nan 0.000 0.450 301 D N -0.529 119.834 120.400 -0.062 0.000 2.104 301 D HA -0.171 4.468 4.640 -0.000 0.000 0.194 301 D C 1.943 178.089 176.300 -0.256 0.000 0.994 301 D CA 1.345 55.231 54.000 -0.190 0.000 0.830 301 D CB -0.286 40.277 40.800 -0.394 0.000 0.959 301 D HN 0.253 nan 8.370 nan 0.000 0.452 302 F N 1.090 120.880 119.950 -0.268 0.000 2.095 302 F HA -0.156 4.371 4.527 -0.000 0.000 0.298 302 F C 2.720 178.152 175.800 -0.614 0.000 1.104 302 F CA 1.069 58.699 58.000 -0.616 0.000 1.232 302 F CB -0.643 37.654 39.000 -1.171 0.000 0.987 302 F HN 0.018 nan 8.300 nan 0.000 0.475 303 G N 0.302 108.958 108.800 -0.239 0.000 2.418 303 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.217 303 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.217 303 G C 1.631 176.638 174.900 0.179 0.000 1.158 303 G CA 1.039 46.109 45.100 -0.050 0.000 0.771 303 G HN 0.349 nan 8.290 nan 0.000 0.545 304 I N 0.130 120.845 120.570 0.242 0.000 2.233 304 I HA -0.088 4.082 4.170 -0.000 0.000 0.243 304 I C 2.783 178.928 176.117 0.047 0.000 1.093 304 I CA 0.998 62.415 61.300 0.196 0.000 1.380 304 I CB -0.182 37.978 38.000 0.267 0.000 1.067 304 I HN 0.086 nan 8.210 nan 0.000 0.413 305 K N 1.050 121.453 120.400 0.005 0.000 2.044 305 K HA -0.203 4.117 4.320 -0.000 0.000 0.210 305 K C 2.235 178.782 176.600 -0.089 0.000 1.049 305 K CA 1.830 58.103 56.287 -0.023 0.000 0.927 305 K CB -0.306 32.187 32.500 -0.012 0.000 0.713 305 K HN 0.333 nan 8.250 nan 0.000 0.443 306 A N 0.108 122.799 122.820 -0.215 0.000 1.897 306 A HA -0.045 4.275 4.320 -0.000 0.000 0.215 306 A C 1.624 178.865 177.584 -0.572 0.000 1.181 306 A CA 1.154 52.883 52.037 -0.513 0.000 0.620 306 A CB -0.265 18.219 19.000 -0.860 0.000 0.821 306 A HN 0.288 nan 8.150 nan 0.000 0.443 307 F N -1.537 118.440 119.950 0.045 0.000 2.746 307 F HA 0.255 4.782 4.527 -0.000 0.000 0.313 307 F C 2.298 178.028 175.800 -0.116 0.000 1.095 307 F CA 0.077 58.075 58.000 -0.004 0.000 1.224 307 F CB 0.005 39.017 39.000 0.020 0.000 1.060 307 F HN 0.239 nan 8.300 nan 0.000 0.584 308 G N 0.642 109.376 108.800 -0.110 0.000 2.442 308 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.219 308 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.219 308 G C 1.815 176.653 174.900 -0.104 0.000 1.141 308 G CA 1.322 46.129 45.100 -0.489 0.000 0.763 308 G HN 0.410 nan 8.290 nan 0.000 0.554 309 S N 0.414 116.130 115.700 0.027 0.000 2.442 309 S HA -0.006 4.464 4.470 -0.000 0.000 0.236 309 S C 1.849 176.509 174.600 0.099 0.000 1.007 309 S CA 1.125 59.377 58.200 0.087 0.000 0.965 309 S CB -0.046 63.194 63.200 0.068 0.000 0.773 309 S HN 0.213 nan 8.310 nan 0.000 0.504 310 K N 0.926 121.384 120.400 0.097 0.000 2.404 310 K HA 0.283 4.602 4.320 -0.000 0.000 0.194 310 K C 1.322 177.997 176.600 0.126 0.000 1.023 310 K CA 0.530 56.886 56.287 0.115 0.000 1.094 310 K CB -0.585 32.000 32.500 0.141 0.000 0.841 310 K HN 0.587 nan 8.250 nan 0.000 0.523 311 G N 1.952 110.834 108.800 0.137 0.000 2.160 311 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.244 311 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.244 311 G C -0.065 174.964 174.900 0.215 0.000 1.022 311 G CA -0.078 45.164 45.100 0.238 0.000 0.741 311 G HN 0.314 nan 8.290 nan 0.000 0.508 312 I N 0.637 121.242 120.570 0.058 0.000 2.330 312 I HA 0.536 4.706 4.170 -0.000 0.000 0.286 312 I C 0.046 176.149 176.117 -0.023 0.000 1.025 312 I CA -0.909 60.462 61.300 0.118 0.000 1.197 312 I CB 0.554 38.649 38.000 0.158 0.000 1.358 312 I HN 0.110 nan 8.210 nan 0.000 0.467 313 Y N 6.131 126.481 120.300 0.082 0.000 2.630 313 Y HA 0.503 5.053 4.550 -0.000 0.000 0.337 313 Y C -2.256 173.104 175.900 -0.900 0.000 1.051 313 Y CA -2.735 55.195 58.100 -0.283 0.000 1.121 313 Y CB 1.220 39.536 38.460 -0.241 0.000 1.299 313 Y HN 0.346 nan 8.280 nan 0.000 0.498 314 P HA -0.037 nan 4.420 nan 0.000 0.265 314 P C -1.181 175.720 177.300 -0.666 0.000 1.187 314 P CA 0.308 62.587 63.100 -1.368 0.000 0.766 314 P CB 0.323 31.262 31.700 -1.268 0.000 0.820 315 N N -0.236 118.293 118.700 -0.285 0.000 2.592 315 N HA 0.245 4.985 4.740 -0.000 0.000 0.292 315 N C 1.031 176.581 175.510 0.068 0.000 1.260 315 N CA -0.693 52.329 53.050 -0.046 0.000 0.910 315 N CB -0.559 38.037 38.487 0.182 0.000 1.257 315 N HN 0.189 nan 8.380 nan 0.000 0.569 316 T N -1.416 113.208 114.554 0.117 0.000 2.737 316 T HA -0.169 4.180 4.350 -0.000 0.000 0.269 316 T C 0.438 175.271 174.700 0.222 0.000 1.040 316 T CA 1.772 63.982 62.100 0.184 0.000 1.142 316 T CB -0.755 68.132 68.868 0.032 0.000 0.861 316 T HN 0.492 nan 8.240 nan 0.000 0.456 317 D N -0.684 119.860 120.400 0.241 0.000 2.363 317 D HA 0.032 4.672 4.640 -0.000 0.000 0.226 317 D C 1.271 177.655 176.300 0.140 0.000 1.020 317 D CA 0.228 54.354 54.000 0.210 0.000 0.892 317 D CB -0.222 40.736 40.800 0.264 0.000 0.900 317 D HN 0.541 nan 8.370 nan 0.000 0.531 318 Y N -0.308 119.992 120.300 0.000 0.000 2.200 318 Y HA -0.171 4.379 4.550 -0.000 0.000 0.290 318 Y C 1.532 177.315 175.900 -0.195 0.000 1.137 318 Y CA 1.631 59.652 58.100 -0.132 0.000 1.163 318 Y CB -0.105 38.147 38.460 -0.347 0.000 0.988 318 Y HN -0.102 nan 8.280 nan 0.000 0.518 319 F N -1.687 118.404 119.950 0.236 0.000 2.694 319 F HA 0.024 4.551 4.527 -0.000 0.000 0.292 319 F C 2.518 178.272 175.800 -0.076 0.000 1.121 319 F CA 0.400 58.493 58.000 0.156 0.000 1.352 319 F CB -0.340 38.834 39.000 0.290 0.000 1.107 319 F HN -0.017 nan 8.300 nan 0.000 0.597 320 S N 0.341 115.928 115.700 -0.188 0.000 2.387 320 S HA -0.175 4.295 4.470 -0.000 0.000 0.230 320 S C 2.358 176.576 174.600 -0.637 0.000 1.035 320 S CA 1.405 59.122 58.200 -0.805 0.000 1.014 320 S CB -1.402 61.219 63.200 -0.966 0.000 0.836 320 S HN 0.366 nan 8.310 nan 0.000 0.466 321 G N 2.035 110.654 108.800 -0.301 0.000 2.476 321 G HA2 -0.153 3.807 3.960 -0.000 0.000 0.218 321 G HA3 -0.153 3.807 3.960 -0.000 0.000 0.218 321 G C 1.410 176.210 174.900 -0.167 0.000 1.164 321 G CA 1.107 46.032 45.100 -0.293 0.000 0.768 321 G HN 0.589 nan 8.290 nan 0.000 0.560 322 I N 0.294 120.875 120.570 0.017 0.000 2.208 322 I HA -0.192 3.978 4.170 -0.000 0.000 0.245 322 I C 2.805 178.940 176.117 0.030 0.000 1.097 322 I CA 0.590 61.952 61.300 0.104 0.000 1.363 322 I CB -0.291 37.849 38.000 0.233 0.000 1.051 322 I HN 0.050 nan 8.210 nan 0.000 0.413 323 V N 0.163 120.034 119.914 -0.072 0.000 2.255 323 V HA -0.337 3.783 4.120 -0.000 0.000 0.247 323 V C 2.203 178.271 176.094 -0.042 0.000 1.051 323 V CA 2.098 64.344 62.300 -0.090 0.000 1.018 323 V CB -0.891 30.838 31.823 -0.157 0.000 0.641 323 V HN 0.361 nan 8.190 nan 0.000 0.445 324 Y N -1.054 119.173 120.300 -0.122 0.000 2.181 324 Y HA -0.298 4.252 4.550 -0.000 0.000 0.288 324 Y C 2.616 178.593 175.900 0.127 0.000 1.146 324 Y CA 1.762 59.834 58.100 -0.048 0.000 1.164 324 Y CB -0.232 37.917 38.460 -0.517 0.000 0.982 324 Y HN 0.177 nan 8.280 nan 0.000 0.515 325 M N -0.623 119.100 119.600 0.205 0.000 2.159 325 M HA -0.228 4.252 4.480 -0.000 0.000 0.263 325 M C 2.089 178.492 176.300 0.172 0.000 1.063 325 M CA 1.584 57.052 55.300 0.280 0.000 1.110 325 M CB -0.050 32.707 32.600 0.262 0.000 1.374 325 M HN 0.095 nan 8.290 nan 0.000 0.411 326 S N 0.795 116.570 115.700 0.126 0.000 2.368 326 S HA -0.051 4.419 4.470 -0.000 0.000 0.224 326 S C 1.671 176.302 174.600 0.052 0.000 1.029 326 S CA 1.196 59.440 58.200 0.073 0.000 0.988 326 S CB -0.402 62.833 63.200 0.058 0.000 0.838 326 S HN 0.510 nan 8.310 nan 0.000 0.462 327 I N 0.654 121.294 120.570 0.117 0.000 2.264 327 I HA -0.151 4.019 4.170 -0.000 0.000 0.248 327 I C 1.928 177.995 176.117 -0.082 0.000 1.111 327 I CA 1.286 62.657 61.300 0.118 0.000 1.382 327 I CB -0.317 37.887 38.000 0.340 0.000 1.060 327 I HN 0.542 nan 8.210 nan 0.000 0.418 328 G N -0.420 108.337 108.800 -0.071 0.000 2.273 328 G HA2 -0.156 3.804 3.960 -0.000 0.000 0.162 328 G HA3 -0.156 3.804 3.960 -0.000 0.000 0.162 328 G C 0.039 174.865 174.900 -0.124 0.000 1.006 328 G CA -0.758 44.154 45.100 -0.313 0.000 0.704 328 G HN 0.152 nan 8.290 nan 0.000 0.487 329 F N 2.961 123.119 119.950 0.347 0.000 2.420 329 F HA 0.494 5.021 4.527 -0.000 0.000 0.352 329 F C -1.024 175.022 175.800 0.410 0.000 1.108 329 F CA -1.912 56.325 58.000 0.395 0.000 1.162 329 F CB 1.472 40.698 39.000 0.377 0.000 1.118 329 F HN -0.091 nan 8.300 nan 0.000 0.510 330 P HA 0.064 nan 4.420 nan 0.000 0.279 330 P C 0.421 177.746 177.300 0.041 0.000 1.276 330 P CA -0.430 62.826 63.100 0.260 0.000 0.801 330 P CB 1.353 33.174 31.700 0.202 0.000 1.127 331 L N 0.151 121.358 121.223 -0.026 0.000 2.240 331 L HA 0.022 4.362 4.340 -0.000 0.000 0.211 331 L C 1.425 178.159 176.870 -0.227 0.000 1.106 331 L CA 0.959 55.665 54.840 -0.223 0.000 0.793 331 L CB -1.017 41.014 42.059 -0.047 0.000 0.927 331 L HN 0.366 nan 8.230 nan 0.000 0.446 332 R N -0.353 120.086 120.500 -0.101 0.000 2.756 332 R HA -0.029 4.311 4.340 -0.000 0.000 0.264 332 R C 0.196 176.439 176.300 -0.096 0.000 1.026 332 R CA 0.505 56.560 56.100 -0.075 0.000 1.121 332 R CB -0.416 29.863 30.300 -0.035 0.000 0.999 332 R HN 0.247 nan 8.270 nan 0.000 0.449 333 N N -0.015 118.637 118.700 -0.080 0.000 2.708 333 N HA -0.227 4.513 4.740 -0.000 0.000 0.251 333 N C -1.004 174.453 175.510 -0.088 0.000 1.123 333 N CA 1.296 54.305 53.050 -0.070 0.000 0.739 333 N CB -1.212 37.243 38.487 -0.053 0.000 1.113 333 N HN 0.872 nan 8.380 nan 0.000 0.561 334 N N -1.234 117.388 118.700 -0.130 0.000 2.714 334 N HA -0.222 4.518 4.740 -0.000 0.000 0.252 334 N C 0.831 176.244 175.510 -0.163 0.000 1.014 334 N CA 1.067 54.025 53.050 -0.153 0.000 0.735 334 N CB -1.225 37.206 38.487 -0.093 0.000 0.924 334 N HN 0.589 nan 8.380 nan 0.000 0.540 335 I N -0.782 119.662 120.570 -0.211 0.000 2.248 335 I HA -0.357 3.813 4.170 -0.000 0.000 0.248 335 I C 1.855 177.857 176.117 -0.192 0.000 1.107 335 I CA 1.502 62.702 61.300 -0.167 0.000 1.373 335 I CB -0.290 37.674 38.000 -0.060 0.000 1.055 335 I HN 0.408 nan 8.210 nan 0.000 0.418 336 Y N 0.216 120.405 120.300 -0.186 0.000 2.274 336 Y HA -0.238 4.312 4.550 -0.000 0.000 0.290 336 Y C 2.811 178.560 175.900 -0.252 0.000 1.145 336 Y CA 0.881 58.797 58.100 -0.307 0.000 1.203 336 Y CB -0.728 37.705 38.460 -0.046 0.000 0.984 336 Y HN 0.153 nan 8.280 nan 0.000 0.533 337 T N 0.012 114.556 114.554 -0.018 0.000 2.867 337 T HA -0.177 4.173 4.350 -0.000 0.000 0.268 337 T C 2.144 176.783 174.700 -0.102 0.000 1.057 337 T CA 1.010 63.069 62.100 -0.069 0.000 1.136 337 T CB -0.366 68.434 68.868 -0.112 0.000 0.874 337 T HN 0.483 nan 8.240 nan 0.000 0.466 338 A N 1.338 124.087 122.820 -0.118 0.000 1.930 338 A HA 0.051 4.371 4.320 -0.000 0.000 0.217 338 A C 2.245 179.716 177.584 -0.189 0.000 1.175 338 A CA 1.042 53.009 52.037 -0.116 0.000 0.627 338 A CB -0.719 18.226 19.000 -0.091 0.000 0.815 338 A HN 0.491 nan 8.150 nan 0.000 0.443 339 L N -2.009 119.020 121.223 -0.322 0.000 2.093 339 L HA -0.107 4.233 4.340 -0.000 0.000 0.208 339 L C 2.463 179.167 176.870 -0.278 0.000 1.085 339 L CA 1.404 55.971 54.840 -0.453 0.000 0.755 339 L CB -0.631 40.885 42.059 -0.904 0.000 0.904 339 L HN 0.557 nan 8.230 nan 0.000 0.435 340 F N 1.148 120.840 119.950 -0.429 0.000 2.046 340 F HA -0.322 4.205 4.527 -0.000 0.000 0.297 340 F C 2.574 178.187 175.800 -0.311 0.000 1.123 340 F CA 1.374 59.107 58.000 -0.444 0.000 1.199 340 F CB 0.009 38.770 39.000 -0.398 0.000 0.972 340 F HN 0.032 nan 8.300 nan 0.000 0.474 341 A N 0.484 123.367 122.820 0.105 0.000 1.940 341 A HA -0.224 4.096 4.320 -0.000 0.000 0.219 341 A C 1.981 179.488 177.584 -0.129 0.000 1.176 341 A CA 1.660 53.684 52.037 -0.021 0.000 0.631 341 A CB -1.195 17.874 19.000 0.115 0.000 0.814 341 A HN 0.565 nan 8.150 nan 0.000 0.446 342 L N -0.033 121.112 121.223 -0.130 0.000 2.012 342 L HA -0.150 4.190 4.340 -0.000 0.000 0.210 342 L C 2.557 179.333 176.870 -0.157 0.000 1.073 342 L CA 2.850 57.588 54.840 -0.170 0.000 0.748 342 L CB -0.963 40.891 42.059 -0.340 0.000 0.891 342 L HN 0.349 nan 8.230 nan 0.000 0.431 343 S N -0.915 114.689 115.700 -0.160 0.000 2.355 343 S HA -0.208 4.262 4.470 -0.000 0.000 0.222 343 S C 2.238 176.675 174.600 -0.272 0.000 1.031 343 S CA 1.155 59.272 58.200 -0.140 0.000 0.993 343 S CB -0.386 62.793 63.200 -0.035 0.000 0.859 343 S HN 0.533 nan 8.310 nan 0.000 0.453 344 R N 0.945 121.210 120.500 -0.391 0.000 2.235 344 R HA 0.164 4.504 4.340 -0.000 0.000 0.213 344 R C 1.938 177.634 176.300 -1.006 0.000 1.059 344 R CA 0.977 56.654 56.100 -0.705 0.000 0.997 344 R CB -1.207 28.660 30.300 -0.722 0.000 0.884 344 R HN 0.337 nan 8.270 nan 0.000 0.462 345 V N 0.102 119.608 119.914 -0.680 0.000 2.453 345 V HA -0.283 3.837 4.120 -0.000 0.000 0.252 345 V C 1.347 177.331 176.094 -0.182 0.000 1.068 345 V CA 2.569 64.733 62.300 -0.228 0.000 1.070 345 V CB -0.394 31.437 31.823 0.014 0.000 0.664 345 V HN 0.535 nan 8.190 nan 0.000 0.461 346 T N -0.237 114.146 114.554 -0.286 0.000 2.737 346 T HA -0.064 4.286 4.350 -0.000 0.000 0.265 346 T C 1.711 176.195 174.700 -0.360 0.000 1.038 346 T CA 1.444 63.373 62.100 -0.286 0.000 1.144 346 T CB -0.716 67.941 68.868 -0.351 0.000 0.866 346 T HN 0.644 nan 8.240 nan 0.000 0.434 347 G N 0.433 108.925 108.800 -0.514 0.000 2.404 347 G HA2 -0.167 3.793 3.960 -0.000 0.000 0.215 347 G HA3 -0.167 3.793 3.960 -0.000 0.000 0.215 347 G C 1.334 176.196 174.900 -0.064 0.000 1.174 347 G CA 0.454 45.330 45.100 -0.374 0.000 0.780 347 G HN 0.382 nan 8.290 nan 0.000 0.537 348 W N 1.198 122.349 121.300 -0.247 0.000 2.301 348 W HA -0.124 4.536 4.660 -0.000 0.000 0.325 348 W C 2.855 178.655 176.519 -1.198 0.000 1.250 348 W CA 1.340 58.297 57.345 -0.647 0.000 1.261 348 W CB -1.266 27.917 29.460 -0.461 0.000 1.157 348 W HN 0.366 nan 8.180 nan 0.000 0.473 349 Q N -0.497 119.058 119.800 -0.407 0.000 2.124 349 Q HA -0.095 4.245 4.340 -0.000 0.000 0.202 349 Q C 2.428 178.361 176.000 -0.113 0.000 0.977 349 Q CA 1.718 57.373 55.803 -0.247 0.000 0.850 349 Q CB -0.620 28.100 28.738 -0.030 0.000 0.901 349 Q HN 0.211 nan 8.270 nan 0.000 0.429 350 A N 1.073 123.836 122.820 -0.095 0.000 1.877 350 A HA -0.220 4.099 4.320 -0.000 0.000 0.216 350 A C 1.783 179.328 177.584 -0.065 0.000 1.186 350 A CA 1.389 53.406 52.037 -0.033 0.000 0.620 350 A CB -0.833 18.215 19.000 0.080 0.000 0.822 350 A HN 0.381 nan 8.150 nan 0.000 0.443 351 H N -1.147 117.907 119.070 -0.027 0.000 2.387 351 H HA -0.133 4.423 4.556 -0.000 0.000 0.299 351 H C 2.064 177.490 175.328 0.164 0.000 1.099 351 H CA 1.828 57.900 56.048 0.040 0.000 1.315 351 H CB -0.451 29.349 29.762 0.064 0.000 1.380 351 H HN 0.694 nan 8.280 nan 0.000 0.513 352 F N 0.609 120.678 119.950 0.199 0.000 2.102 352 F HA -0.183 4.344 4.527 -0.000 0.000 0.298 352 F C 2.731 178.542 175.800 0.018 0.000 1.105 352 F CA 0.348 58.416 58.000 0.112 0.000 1.239 352 F CB -0.367 38.770 39.000 0.227 0.000 0.991 352 F HN 0.009 nan 8.300 nan 0.000 0.474 353 I N 0.389 121.135 120.570 0.293 0.000 2.163 353 I HA -0.307 3.863 4.170 -0.000 0.000 0.243 353 I C 2.517 178.659 176.117 0.042 0.000 1.085 353 I CA 1.598 63.016 61.300 0.198 0.000 1.347 353 I CB -0.521 37.596 38.000 0.196 0.000 1.044 353 I HN 0.195 nan 8.210 nan 0.000 0.408 354 E N 0.175 120.383 120.200 0.012 0.000 2.118 354 E HA -0.297 4.053 4.350 -0.000 0.000 0.195 354 E C 2.194 178.686 176.600 -0.181 0.000 0.992 354 E CA 1.558 57.906 56.400 -0.088 0.000 0.804 354 E CB -0.127 29.492 29.700 -0.134 0.000 0.741 354 E HN 0.488 nan 8.360 nan 0.000 0.458 355 Y N 0.284 120.459 120.300 -0.209 0.000 2.130 355 Y HA -0.193 4.357 4.550 -0.000 0.000 0.287 355 Y C 2.149 177.886 175.900 -0.272 0.000 1.124 355 Y CA 1.611 59.554 58.100 -0.261 0.000 1.118 355 Y CB -0.379 37.985 38.460 -0.160 0.000 0.994 355 Y HN -0.119 nan 8.280 nan 0.000 0.497 356 V N 0.680 120.457 119.914 -0.229 0.000 2.343 356 V HA -0.278 3.842 4.120 -0.000 0.000 0.247 356 V C 2.328 178.242 176.094 -0.299 0.000 1.051 356 V CA 2.319 64.370 62.300 -0.415 0.000 1.036 356 V CB -0.655 30.600 31.823 -0.948 0.000 0.654 356 V HN 0.485 nan 8.190 nan 0.000 0.451 357 E N -0.129 119.958 120.200 -0.189 0.000 2.107 357 E HA -0.188 4.162 4.350 -0.000 0.000 0.191 357 E C 1.879 178.438 176.600 -0.068 0.000 0.982 357 E CA 1.374 57.727 56.400 -0.078 0.000 0.809 357 E CB 0.128 29.827 29.700 -0.001 0.000 0.756 357 E HN 0.715 nan 8.360 nan 0.000 0.459 358 E N -0.997 119.142 120.200 -0.101 0.000 2.514 358 E HA 0.025 4.375 4.350 -0.000 0.000 0.215 358 E C 0.278 176.884 176.600 0.011 0.000 0.946 358 E CA 0.059 56.478 56.400 0.033 0.000 1.038 358 E CB 0.825 30.680 29.700 0.258 0.000 1.069 358 E HN 0.256 nan 8.360 nan 0.000 0.503 359 Q N 0.628 120.254 119.800 -0.290 0.000 2.155 359 Q HA 0.154 4.494 4.340 -0.000 0.000 0.278 359 Q C -0.390 175.195 176.000 -0.692 0.000 0.851 359 Q CA -0.344 55.236 55.803 -0.373 0.000 1.052 359 Q CB 0.116 28.557 28.738 -0.495 0.000 1.307 359 Q HN -0.147 nan 8.270 nan 0.000 0.403 360 Q N 2.376 121.854 119.800 -0.538 0.000 2.274 360 Q HA 0.252 4.592 4.340 -0.000 0.000 0.280 360 Q C -1.070 174.748 176.000 -0.304 0.000 1.047 360 Q CA 0.868 56.358 55.803 -0.521 0.000 0.907 360 Q CB 0.760 29.329 28.738 -0.283 0.000 1.171 360 Q HN 0.463 nan 8.270 nan 0.000 0.381 361 R N 3.758 124.148 120.500 -0.184 0.000 2.560 361 R HA 0.330 4.670 4.340 -0.000 0.000 0.267 361 R C -2.014 174.353 176.300 0.111 0.000 1.150 361 R CA -0.683 55.408 56.100 -0.014 0.000 0.997 361 R CB 0.443 30.736 30.300 -0.011 0.000 1.250 361 R HN 0.708 nan 8.270 nan 0.000 0.433 362 L N 5.207 126.465 121.223 0.058 0.000 2.578 362 L HA 0.254 4.594 4.340 -0.000 0.000 0.279 362 L C -0.644 176.255 176.870 0.048 0.000 1.227 362 L CA 0.886 55.755 54.840 0.049 0.000 0.900 362 L CB 0.174 42.246 42.059 0.021 0.000 1.144 362 L HN 0.688 nan 8.230 nan 0.000 0.496 363 I N 6.630 127.212 120.570 0.020 0.000 2.337 363 I HA 0.343 4.512 4.170 -0.000 0.000 0.291 363 I C 0.272 176.381 176.117 -0.014 0.000 1.046 363 I CA -0.178 61.120 61.300 -0.005 0.000 1.324 363 I CB 0.207 38.170 38.000 -0.062 0.000 1.409 363 I HN 0.525 nan 8.210 nan 0.000 0.494 364 R N 8.304 128.802 120.500 -0.004 0.000 2.985 364 R HA 0.369 4.709 4.340 -0.000 0.000 0.259 364 R C -2.490 173.810 176.300 -0.001 0.000 1.815 364 R CA -1.215 54.883 56.100 -0.005 0.000 1.278 364 R CB 0.722 31.021 30.300 -0.001 0.000 1.403 364 R HN 0.477 nan 8.270 nan 0.000 0.534 365 P HA 0.510 nan 4.420 nan 0.000 0.307 365 P C -0.538 176.764 177.300 0.004 0.000 1.306 365 P CA -0.591 62.509 63.100 0.000 0.000 0.742 365 P CB 1.150 32.848 31.700 -0.004 0.000 1.349 366 R N -1.926 118.579 120.500 0.008 0.000 2.939 366 R HA 0.820 5.160 4.340 -0.000 0.000 0.254 366 R C -0.543 175.768 176.300 0.019 0.000 1.123 366 R CA -0.903 55.205 56.100 0.013 0.000 1.020 366 R CB 1.204 31.514 30.300 0.016 0.000 1.206 366 R HN 0.717 nan 8.270 nan 0.000 0.491 367 A N 0.333 123.171 122.820 0.031 0.000 2.413 367 A HA 0.606 4.926 4.320 -0.000 0.000 0.307 367 A C -0.799 176.820 177.584 0.060 0.000 1.087 367 A CA -0.671 51.390 52.037 0.041 0.000 0.750 367 A CB 1.529 20.558 19.000 0.049 0.000 1.296 367 A HN 0.286 nan 8.150 nan 0.000 0.423 368 V N 1.957 121.903 119.914 0.052 0.000 2.432 368 V HA 0.125 4.245 4.120 -0.000 0.000 0.271 368 V C -0.489 175.658 176.094 0.089 0.000 1.046 368 V CA -0.049 62.289 62.300 0.062 0.000 0.945 368 V CB 0.450 32.290 31.823 0.029 0.000 0.992 368 V HN 0.728 nan 8.190 nan 0.000 0.471 369 Y N 5.989 126.289 120.300 -0.001 0.000 2.393 369 Y HA 0.418 4.968 4.550 -0.000 0.000 0.338 369 Y C 0.743 176.642 175.900 -0.000 0.000 1.029 369 Y CA -0.395 57.705 58.100 -0.000 0.000 1.239 369 Y CB 1.352 39.813 38.460 0.000 0.000 1.170 369 Y HN 0.458 nan 8.280 nan 0.000 0.515 370 V N 3.688 123.227 119.914 -0.625 0.000 3.078 370 V HA 0.612 4.732 4.120 -0.000 0.000 0.344 370 V C 0.632 176.344 176.094 -0.636 0.000 1.409 370 V CA 0.294 62.305 62.300 -0.481 0.000 1.146 370 V CB -0.262 31.428 31.823 -0.222 0.000 1.126 370 V HN 0.848 nan 8.190 nan 0.000 0.513 371 G N 0.895 108.893 108.800 -1.337 0.000 2.583 371 G HA2 0.667 4.627 3.960 -0.000 0.000 0.280 371 G HA3 0.667 4.627 3.960 -0.000 0.000 0.280 371 G C -2.708 172.037 174.900 -0.257 0.000 1.376 371 G CA -1.604 43.086 45.100 -0.683 0.000 1.043 371 G HN 0.385 nan 8.290 nan 0.000 0.538 372 P HA 0.357 nan 4.420 nan 0.000 0.268 372 P C 0.086 177.503 177.300 0.196 0.000 1.208 372 P CA -0.068 63.084 63.100 0.087 0.000 0.777 372 P CB 0.655 32.404 31.700 0.080 0.000 0.875 373 A N 1.927 124.821 122.820 0.124 0.000 2.327 373 A HA 0.210 4.530 4.320 -0.000 0.000 0.255 373 A C 0.289 177.928 177.584 0.091 0.000 1.099 373 A CA -0.535 51.575 52.037 0.122 0.000 0.801 373 A CB -0.306 18.737 19.000 0.072 0.000 1.062 373 A HN 0.687 nan 8.150 nan 0.000 0.496 374 E N 0.101 120.338 120.200 0.062 0.000 2.502 374 E HA 0.268 4.618 4.350 -0.000 0.000 0.261 374 E C -0.215 176.409 176.600 0.039 0.000 0.974 374 E CA 0.141 56.564 56.400 0.039 0.000 0.936 374 E CB 0.125 29.837 29.700 0.019 0.000 0.926 374 E HN 0.617 nan 8.360 nan 0.000 0.459 375 R N 1.851 122.375 120.500 0.041 0.000 2.707 375 R HA 0.360 4.700 4.340 -0.000 0.000 0.272 375 R C -1.200 175.129 176.300 0.048 0.000 1.011 375 R CA -1.254 54.868 56.100 0.038 0.000 0.893 375 R CB 1.246 31.566 30.300 0.034 0.000 1.233 375 R HN 0.527 nan 8.270 nan 0.000 0.464 376 K N 2.314 122.741 120.400 0.045 0.000 2.276 376 K HA 0.084 4.404 4.320 -0.000 0.000 0.283 376 K C -1.016 175.636 176.600 0.087 0.000 1.044 376 K CA -0.555 55.772 56.287 0.067 0.000 0.944 376 K CB 0.678 33.208 32.500 0.049 0.000 1.012 376 K HN 0.671 nan 8.250 nan 0.000 0.472 377 Y N 3.726 124.028 120.300 0.003 0.000 2.610 377 Y HA 0.133 4.683 4.550 -0.000 0.000 0.332 377 Y C -0.852 175.050 175.900 0.002 0.000 1.201 377 Y CA 0.028 58.129 58.100 0.003 0.000 1.465 377 Y CB 0.699 39.160 38.460 0.001 0.000 1.283 377 Y HN 0.248 nan 8.280 nan 0.000 0.563 378 V N 8.921 128.548 119.914 -0.479 0.000 2.459 378 V HA 0.316 4.436 4.120 -0.000 0.000 0.295 378 V C -2.128 173.677 176.094 -0.482 0.000 1.029 378 V CA -2.271 59.843 62.300 -0.311 0.000 0.874 378 V CB 1.475 33.178 31.823 -0.201 0.000 0.985 378 V HN 0.751 nan 8.190 nan 0.000 0.438 379 P HA 0.099 nan 4.420 nan 0.000 0.264 379 P C 1.091 178.342 177.300 -0.082 0.000 1.183 379 P CA 0.308 63.414 63.100 0.010 0.000 0.763 379 P CB 0.674 32.410 31.700 0.060 0.000 0.807 380 I N 3.289 123.838 120.570 -0.035 0.000 2.194 380 I HA -0.337 3.833 4.170 -0.000 0.000 0.246 380 I C 1.834 177.933 176.117 -0.030 0.000 1.093 380 I CA 1.825 63.099 61.300 -0.044 0.000 1.355 380 I CB -0.250 37.753 38.000 0.004 0.000 1.046 380 I HN 0.393 nan 8.210 nan 0.000 0.413 381 A N 0.478 123.294 122.820 -0.008 0.000 2.084 381 A HA -0.243 4.077 4.320 -0.000 0.000 0.221 381 A C 2.039 179.612 177.584 -0.017 0.000 1.161 381 A CA 2.018 54.051 52.037 -0.007 0.000 0.653 381 A CB -0.609 18.393 19.000 0.004 0.000 0.802 381 A HN 0.705 nan 8.150 nan 0.000 0.457 382 E N -0.333 119.849 120.200 -0.029 0.000 2.400 382 E HA 0.022 4.372 4.350 -0.000 0.000 0.195 382 E C 0.820 177.393 176.600 -0.044 0.000 1.012 382 E CA -0.261 56.119 56.400 -0.034 0.000 0.875 382 E CB 0.037 29.715 29.700 -0.037 0.000 0.859 382 E HN 0.565 nan 8.360 nan 0.000 0.498 383 R N 0.000 120.465 120.500 -0.059 0.000 2.786 383 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 383 R CA 0.000 56.063 56.100 -0.062 0.000 0.921 383 R CB 0.000 30.253 30.300 -0.078 0.000 0.687 383 R HN 0.000 nan 8.270 nan 0.000 0.535