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 2flf_1_H DATA FIRST_RESID 1 DATA SEQUENCE MRARLYAAFR QVGEDLFAQG LISATAGNFS VRTKGGFLIT KSGVQKARLT DATA SEQUENCE PEDLLEVPLE GPIPEGASVE SVVHREVYRR TGARALVHAH PRVAVALSFH DATA SEQUENCE LSRLRPLDLE GQHYLKEVPV LAPXXXXATE EAALSVAEAL REHRACLLRG DATA SEQUENCE HGAFAVGLKE APEEALLEAY GLMTTLEESA QILLYHRLWQ G VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.343 176.300 0.071 0.000 1.140 1 M CA 0.000 55.332 55.300 0.053 0.000 0.988 1 M CB 0.000 32.633 32.600 0.055 0.000 1.302 2 R N 1.221 121.757 120.500 0.061 0.000 2.165 2 R HA -0.157 4.181 4.340 -0.004 0.000 0.254 2 R C 1.793 178.164 176.300 0.118 0.000 1.153 2 R CA 2.187 58.331 56.100 0.072 0.000 0.971 2 R CB -1.380 28.936 30.300 0.027 0.000 0.878 2 R HN 0.640 nan 8.270 nan 0.000 0.449 3 A N 0.908 123.788 122.820 0.101 0.000 1.978 3 A HA -0.180 4.137 4.320 -0.004 0.000 0.220 3 A C 2.279 179.960 177.584 0.161 0.000 1.170 3 A CA 1.505 53.622 52.037 0.134 0.000 0.636 3 A CB -0.297 18.756 19.000 0.088 0.000 0.810 3 A HN 0.281 nan 8.150 nan 0.000 0.448 4 R N -1.073 119.503 120.500 0.128 0.000 2.052 4 R HA 0.165 4.502 4.340 -0.004 0.000 0.224 4 R C 2.115 178.504 176.300 0.148 0.000 1.149 4 R CA 0.935 57.101 56.100 0.110 0.000 0.962 4 R CB -0.571 29.778 30.300 0.081 0.000 0.856 4 R HN 0.454 nan 8.270 nan 0.000 0.433 5 L N 0.476 121.818 121.223 0.198 0.000 2.081 5 L HA -0.268 4.070 4.340 -0.004 0.000 0.212 5 L C 2.518 179.659 176.870 0.452 0.000 1.080 5 L CA 1.363 56.398 54.840 0.325 0.000 0.754 5 L CB -0.451 41.824 42.059 0.360 0.000 0.893 5 L HN 0.240 nan 8.230 nan 0.000 0.433 6 Y N 0.542 120.965 120.300 0.204 0.000 2.049 6 Y HA -0.327 4.221 4.550 -0.003 0.000 0.277 6 Y C 2.451 178.464 175.900 0.188 0.000 1.143 6 Y CA 1.365 59.565 58.100 0.166 0.000 1.115 6 Y CB -0.845 37.656 38.460 0.068 0.000 0.975 6 Y HN 0.131 nan 8.280 nan 0.000 0.487 7 A N 1.136 123.817 122.820 -0.232 0.000 1.884 7 A HA -0.263 4.054 4.320 -0.004 0.000 0.219 7 A C 2.543 180.011 177.584 -0.194 0.000 1.197 7 A CA 3.063 54.912 52.037 -0.314 0.000 0.637 7 A CB -1.793 17.143 19.000 -0.107 0.000 0.827 7 A HN 0.769 nan 8.150 nan 0.000 0.450 8 A N -1.051 121.733 122.820 -0.060 0.000 1.870 8 A HA -0.168 4.149 4.320 -0.004 0.000 0.219 8 A C 2.001 179.504 177.584 -0.134 0.000 1.224 8 A CA 2.032 54.014 52.037 -0.092 0.000 0.650 8 A CB -1.084 17.880 19.000 -0.061 0.000 0.836 8 A HN 0.527 nan 8.150 nan 0.000 0.454 9 F N -0.487 119.431 119.950 -0.053 0.000 2.043 9 F HA -0.214 4.311 4.527 -0.003 0.000 0.297 9 F C 2.649 178.421 175.800 -0.047 0.000 1.121 9 F CA 2.116 60.155 58.000 0.064 0.000 1.199 9 F CB -0.391 38.766 39.000 0.262 0.000 0.968 9 F HN 0.167 nan 8.300 nan 0.000 0.478 10 R N 1.019 121.534 120.500 0.025 0.000 2.097 10 R HA -0.250 4.088 4.340 -0.004 0.000 0.236 10 R C 2.205 178.421 176.300 -0.141 0.000 1.135 10 R CA 2.206 58.241 56.100 -0.109 0.000 0.934 10 R CB -1.129 28.899 30.300 -0.453 0.000 0.846 10 R HN 0.432 nan 8.270 nan 0.000 0.431 11 Q N 0.051 119.727 119.800 -0.206 0.000 2.047 11 Q HA -0.184 4.154 4.340 -0.004 0.000 0.211 11 Q C 2.129 177.921 176.000 -0.347 0.000 1.005 11 Q CA 2.839 58.506 55.803 -0.227 0.000 0.866 11 Q CB -0.136 28.475 28.738 -0.212 0.000 0.938 11 Q HN 0.285 nan 8.270 nan 0.000 0.414 12 V N 0.540 120.157 119.914 -0.495 0.000 2.252 12 V HA -0.308 3.809 4.120 -0.004 0.000 0.249 12 V C 2.362 178.114 176.094 -0.570 0.000 1.056 12 V CA 2.060 63.868 62.300 -0.820 0.000 1.022 12 V CB -1.587 29.610 31.823 -1.043 0.000 0.641 12 V HN 0.694 nan 8.190 nan 0.000 0.445 13 G N -0.030 108.588 108.800 -0.304 0.000 2.631 13 G HA2 -0.326 3.631 3.960 -0.004 0.000 0.219 13 G HA3 -0.326 3.631 3.960 -0.004 0.000 0.219 13 G C 1.328 176.235 174.900 0.012 0.000 1.214 13 G CA 1.401 46.507 45.100 0.010 0.000 0.785 13 G HN 0.642 nan 8.290 nan 0.000 0.596 14 E N 0.708 120.896 120.200 -0.021 0.000 2.005 14 E HA -0.150 4.198 4.350 -0.004 0.000 0.198 14 E C 2.242 178.872 176.600 0.049 0.000 1.010 14 E CA 1.191 57.617 56.400 0.043 0.000 0.825 14 E CB -0.372 29.329 29.700 0.003 0.000 0.769 14 E HN 0.286 nan 8.360 nan 0.000 0.456 15 D N 0.885 121.240 120.400 -0.075 0.000 2.170 15 D HA -0.196 4.442 4.640 -0.004 0.000 0.193 15 D C 1.951 178.259 176.300 0.013 0.000 1.004 15 D CA 0.907 54.870 54.000 -0.061 0.000 0.860 15 D CB -0.398 40.281 40.800 -0.202 0.000 0.931 15 D HN 0.037 nan 8.370 nan 0.000 0.448 16 L N -0.388 120.804 121.223 -0.051 0.000 2.191 16 L HA -0.080 4.258 4.340 -0.004 0.000 0.212 16 L C 1.908 178.873 176.870 0.157 0.000 1.103 16 L CA 1.152 56.043 54.840 0.085 0.000 0.769 16 L CB -0.433 41.640 42.059 0.024 0.000 0.908 16 L HN -0.033 nan 8.230 nan 0.000 0.438 17 F N -0.472 119.490 119.950 0.020 0.000 2.179 17 F HA 0.103 4.628 4.527 -0.003 0.000 0.292 17 F C 2.301 178.119 175.800 0.031 0.000 1.089 17 F CA 0.966 58.985 58.000 0.032 0.000 1.295 17 F CB -0.685 38.331 39.000 0.026 0.000 1.041 17 F HN 0.038 nan 8.300 nan 0.000 0.487 18 A N 0.387 123.148 122.820 -0.099 0.000 1.883 18 A HA -0.255 4.062 4.320 -0.004 0.000 0.217 18 A C 2.032 179.515 177.584 -0.168 0.000 1.186 18 A CA 1.930 53.858 52.037 -0.183 0.000 0.624 18 A CB -1.023 17.968 19.000 -0.015 0.000 0.822 18 A HN 0.629 nan 8.150 nan 0.000 0.444 19 Q N -1.246 118.515 119.800 -0.065 0.000 2.515 19 Q HA 0.186 4.524 4.340 -0.004 0.000 0.212 19 Q C 1.028 176.994 176.000 -0.056 0.000 0.970 19 Q CA 0.339 56.124 55.803 -0.029 0.000 0.941 19 Q CB -0.245 28.517 28.738 0.039 0.000 0.998 19 Q HN 0.934 nan 8.270 nan 0.000 0.518 20 G N 1.152 109.872 108.800 -0.134 0.000 2.221 20 G HA2 -0.269 3.688 3.960 -0.004 0.000 0.265 20 G HA3 -0.269 3.688 3.960 -0.004 0.000 0.265 20 G C 0.486 175.374 174.900 -0.020 0.000 1.041 20 G CA 0.199 45.225 45.100 -0.123 0.000 0.807 20 G HN 0.399 nan 8.290 nan 0.000 0.502 21 L N -0.640 120.601 121.223 0.030 0.000 2.509 21 L HA 0.374 4.712 4.340 -0.004 0.000 0.222 21 L C 1.778 178.723 176.870 0.125 0.000 1.123 21 L CA 0.844 55.730 54.840 0.077 0.000 0.856 21 L CB -0.326 41.791 42.059 0.097 0.000 0.985 21 L HN 0.653 nan 8.230 nan 0.000 0.456 22 I N -6.226 114.426 120.570 0.136 0.000 3.516 22 I HA 0.591 4.759 4.170 -0.004 0.000 0.307 22 I C -0.337 175.877 176.117 0.162 0.000 1.157 22 I CA -0.739 60.656 61.300 0.159 0.000 0.983 22 I CB 1.981 40.107 38.000 0.209 0.000 1.351 22 I HN -0.335 nan 8.210 nan 0.000 0.484 23 S N -0.279 115.513 115.700 0.153 0.000 2.855 23 S HA 0.689 5.157 4.470 -0.004 0.000 0.308 23 S C 1.005 175.766 174.600 0.269 0.000 1.077 23 S CA -0.031 58.295 58.200 0.210 0.000 0.896 23 S CB 1.273 64.509 63.200 0.061 0.000 1.339 23 S HN 0.880 nan 8.310 nan 0.000 0.602 24 A N 1.020 123.952 122.820 0.186 0.000 1.870 24 A HA -0.192 4.125 4.320 -0.004 0.000 0.219 24 A C 1.910 179.447 177.584 -0.078 0.000 1.224 24 A CA 3.146 55.179 52.037 -0.007 0.000 0.650 24 A CB -1.588 17.408 19.000 -0.006 0.000 0.836 24 A HN 0.898 nan 8.150 nan 0.000 0.454 25 T N -3.669 110.859 114.554 -0.042 0.000 2.985 25 T HA 0.612 4.959 4.350 -0.004 0.000 0.254 25 T C 0.783 175.455 174.700 -0.046 0.000 1.021 25 T CA 0.526 62.596 62.100 -0.051 0.000 0.957 25 T CB -0.405 68.431 68.868 -0.052 0.000 1.047 25 T HN 0.856 nan 8.240 nan 0.000 0.511 26 A N 1.137 123.918 122.820 -0.064 0.000 2.547 26 A HA 0.558 4.875 4.320 -0.004 0.000 0.233 26 A C 1.267 178.817 177.584 -0.057 0.000 1.067 26 A CA 0.502 52.458 52.037 -0.136 0.000 0.763 26 A CB -1.120 17.704 19.000 -0.294 0.000 1.007 26 A HN 1.710 nan 8.150 nan 0.000 0.506 27 G N 0.648 109.409 108.800 -0.065 0.000 2.795 27 G HA2 0.278 4.236 3.960 -0.004 0.000 0.664 27 G HA3 0.278 4.236 3.960 -0.004 0.000 0.664 27 G C -0.811 174.097 174.900 0.014 0.000 1.381 27 G CA 0.031 45.137 45.100 0.010 0.000 0.853 27 G HN 2.603 nan 8.290 nan 0.000 0.545 28 N N -1.768 116.973 118.700 0.068 0.000 3.171 28 N HA 0.775 5.513 4.740 -0.004 0.000 0.239 28 N C -0.828 174.776 175.510 0.157 0.000 1.275 28 N CA -0.490 52.519 53.050 -0.069 0.000 0.920 28 N CB 1.010 39.480 38.487 -0.029 0.000 1.554 28 N HN 1.494 nan 8.380 nan 0.000 0.504 29 F N -1.819 118.303 119.950 0.287 0.000 2.631 29 F HA 0.941 5.465 4.527 -0.004 0.000 0.308 29 F C -0.381 175.666 175.800 0.412 0.000 1.097 29 F CA -0.902 57.315 58.000 0.362 0.000 0.952 29 F CB 1.606 40.733 39.000 0.212 0.000 1.307 29 F HN 0.781 nan 8.300 nan 0.000 0.450 30 S N 0.492 116.596 115.700 0.672 0.000 2.776 30 S HA 0.964 5.431 4.470 -0.004 0.000 0.292 30 S C -1.084 173.862 174.600 0.577 0.000 1.187 30 S CA -0.217 58.389 58.200 0.675 0.000 0.834 30 S CB 1.614 65.240 63.200 0.711 0.000 1.199 30 S HN 1.799 nan 8.310 nan 0.000 0.514 31 V N -2.197 118.068 119.914 0.585 0.000 3.181 31 V HA 0.749 4.867 4.120 -0.004 0.000 0.308 31 V C -0.747 175.472 176.094 0.208 0.000 1.214 31 V CA -1.231 61.312 62.300 0.405 0.000 1.053 31 V CB 1.674 33.681 31.823 0.306 0.000 1.069 31 V HN 1.128 nan 8.190 nan 0.000 0.441 32 R N 0.577 121.132 120.500 0.092 0.000 2.474 32 R HA 0.787 5.124 4.340 -0.004 0.000 0.295 32 R C -0.390 175.897 176.300 -0.021 0.000 0.980 32 R CA 0.317 56.323 56.100 -0.157 0.000 0.934 32 R CB 1.801 32.069 30.300 -0.052 0.000 1.101 32 R HN 1.198 nan 8.270 nan 0.000 0.469 33 T N -0.943 113.581 114.554 -0.051 0.000 2.887 33 T HA 0.306 4.653 4.350 -0.004 0.000 0.292 33 T C 0.684 175.376 174.700 -0.014 0.000 1.087 33 T CA -0.959 61.135 62.100 -0.009 0.000 1.009 33 T CB 1.786 70.648 68.868 -0.010 0.000 1.203 33 T HN 0.543 nan 8.240 nan 0.000 0.518 34 K N 0.453 120.851 120.400 -0.003 0.000 2.063 34 K HA -0.010 4.308 4.320 -0.004 0.000 0.208 34 K C 2.336 178.929 176.600 -0.011 0.000 1.048 34 K CA 1.699 57.985 56.287 -0.001 0.000 0.928 34 K CB -0.752 31.749 32.500 0.001 0.000 0.713 34 K HN 0.742 nan 8.250 nan 0.000 0.442 35 G N 0.027 108.810 108.800 -0.028 0.000 2.414 35 G HA2 -0.018 3.939 3.960 -0.004 0.000 0.215 35 G HA3 -0.018 3.939 3.960 -0.004 0.000 0.215 35 G C 0.945 175.813 174.900 -0.054 0.000 1.188 35 G CA 1.122 46.195 45.100 -0.044 0.000 0.783 35 G HN 0.502 nan 8.290 nan 0.000 0.537 36 G N -0.833 107.921 108.800 -0.077 0.000 3.326 36 G HA2 0.441 4.399 3.960 -0.004 0.000 0.138 36 G HA3 0.441 4.399 3.960 -0.004 0.000 0.138 36 G C -0.771 174.091 174.900 -0.064 0.000 1.172 36 G CA 0.132 45.191 45.100 -0.069 0.000 1.485 36 G HN 0.863 nan 8.290 nan 0.000 0.725 37 F N -0.819 119.012 119.950 -0.198 0.000 2.654 37 F HA 0.840 5.365 4.527 -0.004 0.000 0.308 37 F C -1.762 173.993 175.800 -0.075 0.000 1.108 37 F CA -1.427 56.400 58.000 -0.288 0.000 0.957 37 F CB 1.765 40.366 39.000 -0.664 0.000 1.309 37 F HN 0.383 nan 8.300 nan 0.000 0.446 38 L N 4.307 125.664 121.223 0.223 0.000 2.262 38 L HA 0.658 4.996 4.340 -0.004 0.000 0.288 38 L C -0.942 176.126 176.870 0.330 0.000 1.035 38 L CA -0.532 54.409 54.840 0.168 0.000 0.820 38 L CB 0.805 42.960 42.059 0.161 0.000 1.204 38 L HN 0.819 nan 8.230 nan 0.000 0.424 39 I N 2.447 123.119 120.570 0.169 0.000 3.067 39 I HA 0.532 4.699 4.170 -0.004 0.000 0.312 39 I C 0.005 176.084 176.117 -0.063 0.000 1.073 39 I CA -0.568 60.809 61.300 0.128 0.000 1.016 39 I CB 2.483 40.549 38.000 0.109 0.000 1.227 39 I HN 0.697 nan 8.210 nan 0.000 0.456 40 T N 1.607 116.069 114.554 -0.154 0.000 2.910 40 T HA 0.318 4.665 4.350 -0.004 0.000 0.293 40 T C -0.009 174.606 174.700 -0.141 0.000 1.015 40 T CA -0.621 61.354 62.100 -0.208 0.000 1.094 40 T CB 0.839 69.481 68.868 -0.377 0.000 0.968 40 T HN 0.501 nan 8.240 nan 0.000 0.521 41 K N 1.317 121.649 120.400 -0.113 0.000 2.230 41 K HA 0.272 4.590 4.320 -0.004 0.000 0.253 41 K C 0.788 177.348 176.600 -0.067 0.000 1.008 41 K CA -0.425 55.815 56.287 -0.078 0.000 0.910 41 K CB 0.627 33.086 32.500 -0.068 0.000 0.994 41 K HN 0.738 nan 8.250 nan 0.000 0.495 42 S N 0.110 115.784 115.700 -0.044 0.000 2.593 42 S HA 0.218 4.685 4.470 -0.004 0.000 0.269 42 S C 0.443 175.022 174.600 -0.035 0.000 1.334 42 S CA 0.224 58.406 58.200 -0.032 0.000 1.015 42 S CB 0.370 63.561 63.200 -0.014 0.000 0.912 42 S HN 0.797 nan 8.310 nan 0.000 0.541 43 G N 1.515 110.295 108.800 -0.032 0.000 2.266 43 G HA2 -0.123 3.835 3.960 -0.004 0.000 0.269 43 G HA3 -0.123 3.835 3.960 -0.004 0.000 0.269 43 G C -0.255 174.621 174.900 -0.040 0.000 0.863 43 G CA 0.658 45.737 45.100 -0.035 0.000 1.268 43 G HN 1.242 nan 8.290 nan 0.000 0.426 44 V N 1.863 121.750 119.914 -0.046 0.000 2.888 44 V HA 0.509 4.627 4.120 -0.004 0.000 0.309 44 V C -0.218 175.842 176.094 -0.056 0.000 1.114 44 V CA -1.127 61.145 62.300 -0.047 0.000 0.940 44 V CB 1.992 33.789 31.823 -0.043 0.000 1.021 44 V HN 0.493 nan 8.190 nan 0.000 0.426 45 Q N 5.083 124.840 119.800 -0.071 0.000 2.282 45 Q HA 0.089 4.427 4.340 -0.004 0.000 0.276 45 Q C 0.531 176.477 176.000 -0.089 0.000 1.198 45 Q CA 0.369 56.102 55.803 -0.117 0.000 0.943 45 Q CB 0.249 28.903 28.738 -0.140 0.000 1.275 45 Q HN 0.596 nan 8.270 nan 0.000 0.424 46 K N 0.971 121.332 120.400 -0.065 0.000 2.505 46 K HA 0.073 4.391 4.320 -0.004 0.000 0.192 46 K C 0.964 177.585 176.600 0.035 0.000 1.025 46 K CA 0.389 56.696 56.287 0.034 0.000 1.086 46 K CB 0.418 32.993 32.500 0.126 0.000 0.840 46 K HN 0.443 nan 8.250 nan 0.000 0.514 47 A N 1.126 123.874 122.820 -0.120 0.000 2.308 47 A HA 0.095 4.413 4.320 -0.004 0.000 0.217 47 A C 0.778 178.323 177.584 -0.066 0.000 1.216 47 A CA 0.060 52.029 52.037 -0.113 0.000 0.864 47 A CB 0.178 18.922 19.000 -0.427 0.000 0.902 47 A HN 0.137 nan 8.150 nan 0.000 0.499 48 R N 0.015 120.488 120.500 -0.045 0.000 2.647 48 R HA 0.278 4.615 4.340 -0.004 0.000 0.295 48 R C -1.117 175.208 176.300 0.043 0.000 1.267 48 R CA -0.514 55.582 56.100 -0.006 0.000 1.386 48 R CB 0.492 30.770 30.300 -0.038 0.000 1.309 48 R HN 0.153 nan 8.270 nan 0.000 0.692 49 L N 0.803 122.081 121.223 0.093 0.000 2.476 49 L HA 0.419 4.756 4.340 -0.004 0.000 0.255 49 L C 1.201 178.217 176.870 0.245 0.000 1.218 49 L CA 0.463 55.395 54.840 0.152 0.000 0.819 49 L CB 0.548 42.736 42.059 0.216 0.000 1.119 49 L HN 0.404 nan 8.230 nan 0.000 0.485 50 T N -3.274 111.425 114.554 0.241 0.000 2.843 50 T HA 0.444 4.791 4.350 -0.004 0.000 0.302 50 T C -2.517 172.157 174.700 -0.043 0.000 1.232 50 T CA -1.395 60.789 62.100 0.140 0.000 1.009 50 T CB 1.746 70.607 68.868 -0.011 0.000 1.254 50 T HN 0.271 nan 8.240 nan 0.000 0.504 51 P HA 0.099 nan 4.420 nan 0.000 0.239 51 P C 0.643 177.811 177.300 -0.219 0.000 1.184 51 P CA 0.566 63.402 63.100 -0.440 0.000 0.760 51 P CB 0.090 31.405 31.700 -0.641 0.000 0.884 52 E N -1.612 118.491 120.200 -0.161 0.000 2.526 52 E HA 0.063 4.410 4.350 -0.004 0.000 0.208 52 E C 0.387 176.934 176.600 -0.088 0.000 0.997 52 E CA 0.316 56.647 56.400 -0.115 0.000 0.961 52 E CB -0.087 29.554 29.700 -0.099 0.000 1.030 52 E HN 0.228 nan 8.360 nan 0.000 0.483 53 D N 0.607 120.965 120.400 -0.071 0.000 2.342 53 D HA 0.199 4.836 4.640 -0.004 0.000 0.221 53 D C 0.202 176.447 176.300 -0.092 0.000 1.101 53 D CA 0.215 54.180 54.000 -0.059 0.000 0.837 53 D CB 0.597 41.386 40.800 -0.017 0.000 0.938 53 D HN 0.105 nan 8.370 nan 0.000 0.508 54 L N 0.298 121.443 121.223 -0.130 0.000 2.350 54 L HA 0.600 4.938 4.340 -0.004 0.000 0.260 54 L C -0.828 175.942 176.870 -0.167 0.000 1.015 54 L CA -1.258 53.468 54.840 -0.190 0.000 0.821 54 L CB 1.917 43.774 42.059 -0.336 0.000 1.370 54 L HN -0.229 nan 8.230 nan 0.000 0.416 55 L N -2.044 119.082 121.223 -0.161 0.000 2.630 55 L HA 0.675 5.012 4.340 -0.004 0.000 0.258 55 L C -0.769 176.007 176.870 -0.157 0.000 1.072 55 L CA -0.674 54.081 54.840 -0.141 0.000 0.885 55 L CB 1.024 43.013 42.059 -0.116 0.000 1.502 55 L HN 0.341 nan 8.230 nan 0.000 0.406 56 E N 0.234 120.339 120.200 -0.159 0.000 2.319 56 E HA 0.726 5.074 4.350 -0.004 0.000 0.268 56 E C -1.430 175.000 176.600 -0.284 0.000 1.050 56 E CA -0.344 55.934 56.400 -0.204 0.000 0.878 56 E CB 1.957 31.564 29.700 -0.155 0.000 1.066 56 E HN 0.571 nan 8.360 nan 0.000 0.406 57 V N 4.620 124.256 119.914 -0.463 0.000 2.655 57 V HA 0.262 4.379 4.120 -0.004 0.000 0.301 57 V C -2.393 173.349 176.094 -0.585 0.000 1.082 57 V CA -1.471 60.467 62.300 -0.604 0.000 0.899 57 V CB 1.914 33.095 31.823 -1.069 0.000 1.014 57 V HN 0.581 nan 8.190 nan 0.000 0.429 58 P HA 0.315 nan 4.420 nan 0.000 0.277 58 P C 0.426 177.705 177.300 -0.035 0.000 1.240 58 P CA -0.335 62.680 63.100 -0.142 0.000 0.798 58 P CB 1.838 33.492 31.700 -0.077 0.000 0.979 59 L N 0.041 121.302 121.223 0.063 0.000 2.141 59 L HA 0.022 4.360 4.340 -0.004 0.000 0.209 59 L C 1.493 178.434 176.870 0.118 0.000 1.094 59 L CA 1.760 56.704 54.840 0.174 0.000 0.763 59 L CB -0.674 41.476 42.059 0.152 0.000 0.908 59 L HN 0.472 nan 8.230 nan 0.000 0.437 60 E N -1.355 118.882 120.200 0.061 0.000 2.171 60 E HA 0.466 4.813 4.350 -0.004 0.000 0.271 60 E C 0.322 176.937 176.600 0.026 0.000 0.916 60 E CA 0.297 56.724 56.400 0.045 0.000 0.774 60 E CB 1.402 31.121 29.700 0.033 0.000 1.128 60 E HN 0.148 nan 8.360 nan 0.000 0.403 61 G N 4.621 113.439 108.800 0.029 0.000 2.545 61 G HA2 -0.220 3.738 3.960 -0.004 0.000 0.240 61 G HA3 -0.220 3.738 3.960 -0.004 0.000 0.240 61 G C -2.195 172.713 174.900 0.014 0.000 1.172 61 G CA -0.829 44.281 45.100 0.017 0.000 0.949 61 G HN 0.528 nan 8.290 nan 0.000 0.574 62 P HA 0.434 nan 4.420 nan 0.000 0.262 62 P C -0.147 177.143 177.300 -0.016 0.000 1.199 62 P CA -0.080 63.016 63.100 -0.008 0.000 0.763 62 P CB 0.323 32.013 31.700 -0.018 0.000 0.790 63 I N 6.375 126.944 120.570 -0.002 0.000 2.306 63 I HA 0.172 4.339 4.170 -0.004 0.000 0.288 63 I C -1.639 174.469 176.117 -0.016 0.000 1.036 63 I CA -2.676 58.623 61.300 -0.002 0.000 1.221 63 I CB 0.624 38.646 38.000 0.037 0.000 1.385 63 I HN 0.243 nan 8.210 nan 0.000 0.472 64 P HA 0.076 nan 4.420 nan 0.000 0.266 64 P C -0.072 177.209 177.300 -0.032 0.000 1.215 64 P CA -0.156 62.918 63.100 -0.044 0.000 0.763 64 P CB 0.489 32.148 31.700 -0.069 0.000 0.806 65 E N 1.846 122.032 120.200 -0.023 0.000 2.418 65 E HA 0.288 4.635 4.350 -0.004 0.000 0.261 65 E C 0.860 177.443 176.600 -0.027 0.000 1.070 65 E CA -0.235 56.154 56.400 -0.017 0.000 0.931 65 E CB 0.007 29.699 29.700 -0.013 0.000 0.954 65 E HN 0.688 nan 8.360 nan 0.000 0.439 66 G N 1.382 110.168 108.800 -0.023 0.000 2.424 66 G HA2 -0.257 3.701 3.960 -0.004 0.000 0.207 66 G HA3 -0.257 3.701 3.960 -0.004 0.000 0.207 66 G C 0.511 175.391 174.900 -0.033 0.000 1.061 66 G CA -0.017 45.064 45.100 -0.032 0.000 0.657 66 G HN 1.049 nan 8.290 nan 0.000 0.508 67 A N 0.700 123.501 122.820 -0.032 0.000 2.567 67 A HA 0.508 4.825 4.320 -0.004 0.000 0.236 67 A C 1.057 178.638 177.584 -0.006 0.000 1.088 67 A CA 1.441 53.463 52.037 -0.025 0.000 0.776 67 A CB -0.046 18.949 19.000 -0.009 0.000 1.033 67 A HN 1.400 nan 8.150 nan 0.000 0.513 68 S N -0.413 115.284 115.700 -0.005 0.000 2.549 68 S HA 0.174 4.641 4.470 -0.004 0.000 0.283 68 S C 1.629 176.268 174.600 0.065 0.000 1.320 68 S CA -0.170 58.038 58.200 0.014 0.000 1.058 68 S CB 0.707 63.904 63.200 -0.005 0.000 0.882 68 S HN 0.637 nan 8.310 nan 0.000 0.498 69 V N 3.817 123.771 119.914 0.066 0.000 2.527 69 V HA -0.200 3.918 4.120 -0.004 0.000 0.255 69 V C 1.673 177.849 176.094 0.137 0.000 1.081 69 V CA 1.837 64.188 62.300 0.085 0.000 1.092 69 V CB -0.662 31.204 31.823 0.071 0.000 0.673 69 V HN 0.819 nan 8.190 nan 0.000 0.470 70 E N -0.506 119.806 120.200 0.187 0.000 2.419 70 E HA 0.070 4.418 4.350 -0.004 0.000 0.190 70 E C 1.897 178.695 176.600 0.330 0.000 1.040 70 E CA 0.144 56.715 56.400 0.286 0.000 0.900 70 E CB 0.137 30.090 29.700 0.422 0.000 1.054 70 E HN 0.530 nan 8.360 nan 0.000 0.462 71 S N 0.146 115.991 115.700 0.242 0.000 2.419 71 S HA -0.168 4.299 4.470 -0.004 0.000 0.235 71 S C 2.119 176.927 174.600 0.345 0.000 1.019 71 S CA 1.046 59.431 58.200 0.308 0.000 0.982 71 S CB -0.104 63.253 63.200 0.262 0.000 0.789 71 S HN 0.194 nan 8.310 nan 0.000 0.490 72 V N 1.237 121.295 119.914 0.240 0.000 2.332 72 V HA -0.157 3.961 4.120 -0.004 0.000 0.248 72 V C 2.253 178.422 176.094 0.124 0.000 1.055 72 V CA 1.522 63.929 62.300 0.178 0.000 1.038 72 V CB -1.208 30.691 31.823 0.127 0.000 0.651 72 V HN 0.385 nan 8.190 nan 0.000 0.450 73 V N -0.238 119.749 119.914 0.121 0.000 2.358 73 V HA -0.232 3.885 4.120 -0.004 0.000 0.246 73 V C 2.460 178.455 176.094 -0.165 0.000 1.047 73 V CA 2.070 64.347 62.300 -0.039 0.000 1.035 73 V CB -1.036 30.769 31.823 -0.030 0.000 0.658 73 V HN 0.602 nan 8.190 nan 0.000 0.452 74 H N 0.377 119.353 119.070 -0.157 0.000 2.267 74 H HA -0.188 4.366 4.556 -0.004 0.000 0.297 74 H C 2.600 177.607 175.328 -0.536 0.000 1.080 74 H CA 2.190 57.998 56.048 -0.399 0.000 1.278 74 H CB -0.131 29.406 29.762 -0.375 0.000 1.365 74 H HN 0.304 nan 8.280 nan 0.000 0.489 75 R N 1.353 121.683 120.500 -0.284 0.000 2.112 75 R HA -0.217 4.120 4.340 -0.004 0.000 0.242 75 R C 2.115 178.448 176.300 0.055 0.000 1.137 75 R CA 2.204 58.337 56.100 0.055 0.000 0.944 75 R CB -0.245 30.322 30.300 0.445 0.000 0.857 75 R HN 0.206 nan 8.270 nan 0.000 0.435 76 E N 0.072 120.263 120.200 -0.015 0.000 2.153 76 E HA -0.115 4.232 4.350 -0.004 0.000 0.194 76 E C 1.931 178.463 176.600 -0.114 0.000 0.988 76 E CA 1.438 57.810 56.400 -0.046 0.000 0.811 76 E CB -0.033 29.625 29.700 -0.071 0.000 0.746 76 E HN 0.291 nan 8.360 nan 0.000 0.466 77 V N -0.226 119.542 119.914 -0.244 0.000 2.307 77 V HA -0.244 3.874 4.120 -0.004 0.000 0.245 77 V C 1.807 177.765 176.094 -0.228 0.000 1.045 77 V CA 1.930 64.034 62.300 -0.327 0.000 1.024 77 V CB -0.736 30.753 31.823 -0.557 0.000 0.651 77 V HN 0.367 nan 8.190 nan 0.000 0.449 78 Y N 0.384 120.594 120.300 -0.150 0.000 2.403 78 Y HA -0.188 4.360 4.550 -0.004 0.000 0.291 78 Y C 2.653 178.547 175.900 -0.010 0.000 1.143 78 Y CA 1.604 59.663 58.100 -0.068 0.000 1.257 78 Y CB -0.095 38.330 38.460 -0.059 0.000 0.984 78 Y HN 0.201 nan 8.280 nan 0.000 0.550 79 R N 0.621 121.197 120.500 0.127 0.000 2.254 79 R HA 0.097 4.434 4.340 -0.004 0.000 0.195 79 R C 1.085 177.407 176.300 0.037 0.000 0.957 79 R CA 0.488 56.642 56.100 0.090 0.000 1.024 79 R CB 0.187 30.540 30.300 0.089 0.000 0.952 79 R HN 0.174 nan 8.270 nan 0.000 0.484 80 R N 0.098 120.597 120.500 -0.001 0.000 2.572 80 R HA 0.239 4.576 4.340 -0.004 0.000 0.370 80 R C -0.797 175.480 176.300 -0.038 0.000 1.005 80 R CA 0.002 56.088 56.100 -0.023 0.000 1.146 80 R CB 1.757 32.031 30.300 -0.043 0.000 1.390 80 R HN 0.005 nan 8.270 nan 0.000 0.553 81 T N -1.628 112.908 114.554 -0.030 0.000 2.923 81 T HA 0.206 4.554 4.350 -0.004 0.000 0.311 81 T C 0.589 175.289 174.700 0.001 0.000 1.183 81 T CA -0.645 61.431 62.100 -0.041 0.000 1.020 81 T CB 1.988 70.799 68.868 -0.095 0.000 1.165 81 T HN 0.159 nan 8.240 nan 0.000 0.482 82 G N 0.936 109.735 108.800 -0.001 0.000 3.094 82 G HA2 0.379 4.336 3.960 -0.004 0.000 0.208 82 G HA3 0.379 4.336 3.960 -0.004 0.000 0.208 82 G C 0.648 175.575 174.900 0.044 0.000 1.189 82 G CA 0.143 45.258 45.100 0.026 0.000 0.856 82 G HN 0.998 nan 8.290 nan 0.000 0.510 83 A N 0.269 123.106 122.820 0.029 0.000 2.483 83 A HA 0.530 4.847 4.320 -0.004 0.000 0.238 83 A C 1.159 178.869 177.584 0.210 0.000 1.070 83 A CA -0.133 51.925 52.037 0.034 0.000 0.770 83 A CB 0.296 19.217 19.000 -0.131 0.000 1.008 83 A HN 0.484 nan 8.150 nan 0.000 0.497 84 R N 0.648 121.284 120.500 0.227 0.000 2.549 84 R HA 0.478 4.816 4.340 -0.004 0.000 0.361 84 R C -0.387 176.121 176.300 0.347 0.000 0.969 84 R CA 0.604 56.888 56.100 0.307 0.000 1.158 84 R CB 0.621 31.014 30.300 0.156 0.000 1.456 84 R HN 0.888 nan 8.270 nan 0.000 0.540 85 A N 1.346 124.355 122.820 0.315 0.000 2.547 85 A HA 0.532 4.850 4.320 -0.004 0.000 0.298 85 A C -2.059 175.609 177.584 0.141 0.000 1.062 85 A CA -0.595 51.597 52.037 0.257 0.000 0.748 85 A CB 1.475 20.553 19.000 0.130 0.000 1.288 85 A HN 0.077 nan 8.150 nan 0.000 0.396 86 L N 2.137 123.488 121.223 0.213 0.000 2.381 86 L HA 0.895 5.232 4.340 -0.004 0.000 0.268 86 L C -1.267 175.782 176.870 0.298 0.000 0.997 86 L CA -0.552 54.363 54.840 0.125 0.000 0.818 86 L CB 2.301 44.305 42.059 -0.092 0.000 1.310 86 L HN 0.618 nan 8.230 nan 0.000 0.416 87 V N 3.714 123.774 119.914 0.243 0.000 2.567 87 V HA 0.335 4.452 4.120 -0.004 0.000 0.298 87 V C -1.455 174.754 176.094 0.193 0.000 1.047 87 V CA -0.595 61.886 62.300 0.303 0.000 0.880 87 V CB 1.395 33.340 31.823 0.204 0.000 1.009 87 V HN 0.762 nan 8.190 nan 0.000 0.429 88 H N 4.174 123.268 119.070 0.040 0.000 2.673 88 H HA 0.836 5.390 4.556 -0.004 0.000 0.293 88 H C -0.139 175.132 175.328 -0.095 0.000 1.065 88 H CA 0.198 56.035 56.048 -0.352 0.000 1.236 88 H CB 1.218 30.625 29.762 -0.591 0.000 1.389 88 H HN 0.845 nan 8.280 nan 0.000 0.481 89 A N 3.373 126.203 122.820 0.016 0.000 2.373 89 A HA 0.523 4.840 4.320 -0.004 0.000 0.291 89 A C -0.909 176.613 177.584 -0.102 0.000 1.171 89 A CA -0.681 51.388 52.037 0.053 0.000 0.922 89 A CB 0.800 19.862 19.000 0.104 0.000 1.400 89 A HN 0.840 nan 8.150 nan 0.000 0.474 90 H N 0.238 119.290 119.070 -0.029 0.000 2.471 90 H HA 0.293 4.846 4.556 -0.004 0.000 0.234 90 H C -2.477 172.848 175.328 -0.006 0.000 1.388 90 H CA -1.658 54.377 56.048 -0.022 0.000 1.198 90 H CB -0.081 29.665 29.762 -0.027 0.000 1.714 90 H HN 0.344 nan 8.280 nan 0.000 0.536 91 P HA -0.112 nan 4.420 nan 0.000 0.235 91 P C 0.740 178.043 177.300 0.006 0.000 1.080 91 P CA 0.370 63.476 63.100 0.009 0.000 1.096 91 P CB 0.409 32.092 31.700 -0.029 0.000 1.085 92 R N 1.967 122.486 120.500 0.032 0.000 2.189 92 R HA -0.198 4.139 4.340 -0.004 0.000 0.252 92 R C 1.969 178.272 176.300 0.005 0.000 1.134 92 R CA 2.104 58.224 56.100 0.034 0.000 0.954 92 R CB -0.881 29.438 30.300 0.032 0.000 0.890 92 R HN 0.287 nan 8.270 nan 0.000 0.443 93 V N -0.044 119.854 119.914 -0.025 0.000 2.488 93 V HA -0.094 4.023 4.120 -0.004 0.000 0.246 93 V C 2.184 178.230 176.094 -0.079 0.000 1.046 93 V CA 1.626 63.893 62.300 -0.055 0.000 1.053 93 V CB -0.572 31.192 31.823 -0.097 0.000 0.679 93 V HN 0.439 nan 8.190 nan 0.000 0.458 94 A N -0.264 122.505 122.820 -0.085 0.000 2.216 94 A HA -0.035 4.283 4.320 -0.004 0.000 0.214 94 A C 2.081 179.565 177.584 -0.167 0.000 1.160 94 A CA 1.447 53.417 52.037 -0.110 0.000 0.725 94 A CB -0.354 18.589 19.000 -0.094 0.000 0.784 94 A HN 0.398 nan 8.150 nan 0.000 0.472 95 V N -1.581 118.228 119.914 -0.176 0.000 3.565 95 V HA 0.089 4.206 4.120 -0.004 0.000 0.260 95 V C 2.562 178.360 176.094 -0.494 0.000 1.231 95 V CA 0.960 63.057 62.300 -0.337 0.000 1.100 95 V CB -0.125 31.595 31.823 -0.171 0.000 0.807 95 V HN 0.526 nan 8.190 nan 0.000 0.454 96 A N 0.491 123.216 122.820 -0.157 0.000 1.930 96 A HA 0.034 4.351 4.320 -0.004 0.000 0.215 96 A C 2.081 179.684 177.584 0.032 0.000 1.176 96 A CA 1.229 53.295 52.037 0.050 0.000 0.632 96 A CB -0.231 18.808 19.000 0.065 0.000 0.819 96 A HN 0.464 nan 8.150 nan 0.000 0.445 97 L N -0.860 120.318 121.223 -0.074 0.000 2.127 97 L HA -0.020 4.317 4.340 -0.004 0.000 0.203 97 L C 2.168 178.985 176.870 -0.088 0.000 1.080 97 L CA 1.037 55.852 54.840 -0.041 0.000 0.768 97 L CB -0.672 41.351 42.059 -0.060 0.000 0.924 97 L HN 0.192 nan 8.230 nan 0.000 0.444 98 S N -0.074 115.479 115.700 -0.245 0.000 2.693 98 S HA -0.038 4.430 4.470 -0.004 0.000 0.243 98 S C 1.294 175.712 174.600 -0.304 0.000 0.973 98 S CA 0.841 58.870 58.200 -0.285 0.000 0.969 98 S CB -0.507 62.486 63.200 -0.345 0.000 0.771 98 S HN 0.297 nan 8.310 nan 0.000 0.542 99 F N -0.196 119.759 119.950 0.008 0.000 2.765 99 F HA 0.194 4.718 4.527 -0.004 0.000 0.302 99 F C 1.057 176.802 175.800 -0.091 0.000 1.111 99 F CA 0.103 58.097 58.000 -0.010 0.000 1.359 99 F CB 0.319 39.361 39.000 0.071 0.000 1.097 99 F HN 0.257 nan 8.300 nan 0.000 0.577 100 H N -0.303 118.843 119.070 0.126 0.000 3.757 100 H HA 0.373 4.926 4.556 -0.004 0.000 0.214 100 H C -0.866 174.480 175.328 0.029 0.000 1.275 100 H CA -0.090 56.004 56.048 0.077 0.000 1.205 100 H CB 0.125 29.937 29.762 0.082 0.000 2.906 100 H HN -0.048 nan 8.280 nan 0.000 0.550 101 L N -0.284 120.967 121.223 0.046 0.000 2.409 101 L HA 0.382 4.720 4.340 -0.004 0.000 0.262 101 L C 0.416 177.267 176.870 -0.031 0.000 0.992 101 L CA -0.437 54.410 54.840 0.011 0.000 0.817 101 L CB 2.380 44.432 42.059 -0.012 0.000 1.350 101 L HN 0.065 nan 8.230 nan 0.000 0.411 102 S N 0.900 116.581 115.700 -0.031 0.000 2.517 102 S HA 0.239 4.706 4.470 -0.004 0.000 0.214 102 S C -0.118 174.440 174.600 -0.070 0.000 0.991 102 S CA -0.125 58.045 58.200 -0.049 0.000 0.906 102 S CB 0.038 63.217 63.200 -0.035 0.000 0.789 102 S HN 0.556 nan 8.310 nan 0.000 0.513 103 R N 0.193 120.653 120.500 -0.067 0.000 2.604 103 R HA 0.400 4.737 4.340 -0.004 0.000 0.261 103 R C -2.132 174.122 176.300 -0.076 0.000 1.080 103 R CA -0.800 55.248 56.100 -0.086 0.000 0.917 103 R CB 0.640 30.884 30.300 -0.093 0.000 1.252 103 R HN 0.022 nan 8.270 nan 0.000 0.456 104 L N 2.476 123.646 121.223 -0.088 0.000 2.265 104 L HA 0.413 4.750 4.340 -0.004 0.000 0.288 104 L C -0.322 176.504 176.870 -0.073 0.000 1.058 104 L CA -0.154 54.638 54.840 -0.079 0.000 0.809 104 L CB 0.732 42.739 42.059 -0.086 0.000 1.179 104 L HN 0.432 nan 8.230 nan 0.000 0.429 105 R N 5.549 126.009 120.500 -0.068 0.000 2.275 105 R HA 0.411 4.748 4.340 -0.004 0.000 0.326 105 R C -2.463 173.797 176.300 -0.067 0.000 0.973 105 R CA -1.938 54.124 56.100 -0.062 0.000 0.854 105 R CB 0.882 31.147 30.300 -0.058 0.000 1.156 105 R HN 0.401 nan 8.270 nan 0.000 0.487 106 P HA 0.095 nan 4.420 nan 0.000 0.267 106 P C 0.618 177.884 177.300 -0.057 0.000 1.205 106 P CA -0.023 63.047 63.100 -0.051 0.000 0.765 106 P CB 0.744 32.425 31.700 -0.030 0.000 0.828 107 L N 0.704 121.885 121.223 -0.070 0.000 2.529 107 L HA 0.098 4.435 4.340 -0.004 0.000 0.223 107 L C 0.506 177.354 176.870 -0.037 0.000 1.113 107 L CA 0.171 54.967 54.840 -0.072 0.000 0.861 107 L CB -0.293 41.689 42.059 -0.127 0.000 1.012 107 L HN 0.324 nan 8.230 nan 0.000 0.461 108 D N 0.179 120.562 120.400 -0.028 0.000 2.369 108 D HA 0.010 4.648 4.640 -0.004 0.000 0.241 108 D C 0.938 177.227 176.300 -0.018 0.000 1.271 108 D CA 0.003 53.994 54.000 -0.015 0.000 0.942 108 D CB 1.541 42.337 40.800 -0.006 0.000 1.129 108 D HN -0.093 nan 8.370 nan 0.000 0.476 109 L N -0.113 121.098 121.223 -0.020 0.000 2.221 109 L HA 0.008 4.345 4.340 -0.004 0.000 0.202 109 L C 1.975 178.826 176.870 -0.032 0.000 1.074 109 L CA 0.641 55.461 54.840 -0.033 0.000 0.795 109 L CB 0.011 42.041 42.059 -0.049 0.000 0.960 109 L HN 0.409 nan 8.230 nan 0.000 0.458 110 E N -0.225 119.967 120.200 -0.014 0.000 2.107 110 E HA -0.151 4.197 4.350 -0.004 0.000 0.191 110 E C 1.920 178.564 176.600 0.074 0.000 0.982 110 E CA 1.033 57.447 56.400 0.024 0.000 0.809 110 E CB -0.096 29.649 29.700 0.075 0.000 0.756 110 E HN 0.579 nan 8.360 nan 0.000 0.459 111 G N 0.905 109.732 108.800 0.045 0.000 2.418 111 G HA2 -0.302 3.655 3.960 -0.004 0.000 0.217 111 G HA3 -0.302 3.655 3.960 -0.004 0.000 0.217 111 G C 1.503 176.420 174.900 0.027 0.000 1.158 111 G CA 0.874 45.999 45.100 0.042 0.000 0.771 111 G HN 0.302 nan 8.290 nan 0.000 0.545 112 Q N -0.741 119.061 119.800 0.003 0.000 2.020 112 Q HA -0.081 4.257 4.340 -0.004 0.000 0.198 112 Q C 2.279 178.259 176.000 -0.034 0.000 0.974 112 Q CA 1.260 57.055 55.803 -0.013 0.000 0.829 112 Q CB -0.382 28.346 28.738 -0.017 0.000 0.894 112 Q HN 0.643 nan 8.270 nan 0.000 0.433 113 H N -0.165 118.796 119.070 -0.183 0.000 2.297 113 H HA -0.244 4.309 4.556 -0.004 0.000 0.289 113 H C 1.311 176.429 175.328 -0.350 0.000 1.105 113 H CA 2.342 58.184 56.048 -0.344 0.000 1.219 113 H CB -0.139 29.271 29.762 -0.586 0.000 1.351 113 H HN 0.295 nan 8.280 nan 0.000 0.481 114 Y N -1.003 119.248 120.300 -0.081 0.000 2.396 114 Y HA 0.203 4.751 4.550 -0.004 0.000 0.292 114 Y C 1.892 177.744 175.900 -0.081 0.000 1.128 114 Y CA 0.324 58.343 58.100 -0.135 0.000 1.194 114 Y CB 0.259 38.687 38.460 -0.054 0.000 1.124 114 Y HN 0.100 nan 8.280 nan 0.000 0.543 115 L N 0.483 121.767 121.223 0.100 0.000 2.783 115 L HA 0.113 4.450 4.340 -0.004 0.000 0.236 115 L C 1.129 178.009 176.870 0.016 0.000 1.225 115 L CA 0.068 54.936 54.840 0.047 0.000 1.026 115 L CB -0.395 41.681 42.059 0.029 0.000 1.314 115 L HN 0.216 nan 8.230 nan 0.000 0.489 116 K N 1.156 121.558 120.400 0.005 0.000 2.384 116 K HA -0.312 4.005 4.320 -0.004 0.000 0.197 116 K C 0.822 177.419 176.600 -0.005 0.000 0.769 116 K CA 2.198 58.484 56.287 -0.002 0.000 1.051 116 K CB -0.237 32.274 32.500 0.018 0.000 1.156 116 K HN 0.383 nan 8.250 nan 0.000 0.594 117 E N -0.397 119.803 120.200 0.001 0.000 2.331 117 E HA 0.343 4.690 4.350 -0.004 0.000 0.275 117 E C -1.885 174.643 176.600 -0.120 0.000 0.895 117 E CA -0.544 55.824 56.400 -0.052 0.000 0.753 117 E CB 2.278 31.951 29.700 -0.044 0.000 1.216 117 E HN -0.000 nan 8.360 nan 0.000 0.434 118 V N 5.785 125.618 119.914 -0.135 0.000 2.325 118 V HA 0.383 4.500 4.120 -0.004 0.000 0.280 118 V C -2.222 173.760 176.094 -0.187 0.000 1.016 118 V CA -1.550 60.651 62.300 -0.166 0.000 0.818 118 V CB 1.155 32.913 31.823 -0.107 0.000 1.019 118 V HN 0.573 nan 8.190 nan 0.000 0.434 119 P HA 0.223 nan 4.420 nan 0.000 0.275 119 P C -0.619 176.585 177.300 -0.160 0.000 1.227 119 P CA -0.037 62.936 63.100 -0.212 0.000 0.781 119 P CB 1.870 33.405 31.700 -0.274 0.000 0.906 120 V N 4.833 124.669 119.914 -0.129 0.000 2.370 120 V HA 0.222 4.340 4.120 -0.004 0.000 0.279 120 V C 0.655 176.682 176.094 -0.113 0.000 1.029 120 V CA -0.631 61.596 62.300 -0.122 0.000 0.870 120 V CB 0.985 32.737 31.823 -0.117 0.000 0.984 120 V HN 0.389 nan 8.190 nan 0.000 0.451 121 L N 4.557 125.709 121.223 -0.118 0.000 2.305 121 L HA 0.676 5.013 4.340 -0.004 0.000 0.281 121 L C 0.481 177.283 176.870 -0.113 0.000 1.085 121 L CA -0.127 54.646 54.840 -0.113 0.000 0.813 121 L CB 1.248 43.232 42.059 -0.124 0.000 1.157 121 L HN 0.726 nan 8.230 nan 0.000 0.436 122 A N 5.191 127.959 122.820 -0.088 0.000 2.536 122 A HA 0.617 4.934 4.320 -0.004 0.000 0.329 122 A C -1.679 175.874 177.584 -0.052 0.000 1.321 122 A CA -1.063 50.932 52.037 -0.070 0.000 0.804 122 A CB -0.312 18.654 19.000 -0.058 0.000 1.126 122 A HN 0.621 nan 8.150 nan 0.000 0.480 129 T N 0.135 114.722 114.554 0.054 0.000 1.861 129 T HA -0.457 3.890 4.350 -0.004 0.000 0.138 129 T C 1.338 176.062 174.700 0.039 0.000 1.819 129 T CA 2.199 64.334 62.100 0.058 0.000 0.868 129 T CB -1.505 67.400 68.868 0.061 0.000 0.774 129 T HN 0.492 nan 8.240 nan 0.000 0.416 130 E N 1.981 122.201 120.200 0.033 0.000 2.284 130 E HA -0.164 4.184 4.350 -0.004 0.000 0.200 130 E C 2.747 179.349 176.600 0.005 0.000 1.008 130 E CA 1.914 58.327 56.400 0.021 0.000 0.829 130 E CB -0.546 29.167 29.700 0.022 0.000 0.744 130 E HN 0.993 nan 8.360 nan 0.000 0.491 131 E N 0.773 120.977 120.200 0.006 0.000 2.112 131 E HA 0.102 4.449 4.350 -0.004 0.000 0.190 131 E C 2.036 178.624 176.600 -0.020 0.000 0.979 131 E CA 1.005 57.402 56.400 -0.005 0.000 0.814 131 E CB -0.471 29.229 29.700 0.001 0.000 0.762 131 E HN 0.295 nan 8.360 nan 0.000 0.460 132 A N 0.992 123.805 122.820 -0.012 0.000 1.898 132 A HA 0.313 4.631 4.320 -0.004 0.000 0.216 132 A C 2.840 180.379 177.584 -0.076 0.000 1.181 132 A CA 2.167 54.185 52.037 -0.032 0.000 0.620 132 A CB -0.736 18.270 19.000 0.009 0.000 0.819 132 A HN 0.974 nan 8.150 nan 0.000 0.442 133 A N -0.450 122.332 122.820 -0.063 0.000 1.927 133 A HA -0.159 4.158 4.320 -0.004 0.000 0.220 133 A C 2.149 179.646 177.584 -0.145 0.000 1.185 133 A CA 1.925 53.893 52.037 -0.115 0.000 0.639 133 A CB -0.654 18.310 19.000 -0.060 0.000 0.820 133 A HN 0.508 nan 8.150 nan 0.000 0.451 134 L N -0.599 120.567 121.223 -0.094 0.000 2.005 134 L HA -0.116 4.221 4.340 -0.004 0.000 0.207 134 L C 2.792 179.597 176.870 -0.109 0.000 1.072 134 L CA 2.229 57.014 54.840 -0.091 0.000 0.744 134 L CB -0.662 41.364 42.059 -0.056 0.000 0.895 134 L HN 0.405 nan 8.230 nan 0.000 0.433 135 S N -1.248 114.393 115.700 -0.099 0.000 2.372 135 S HA -0.223 4.245 4.470 -0.004 0.000 0.227 135 S C 1.956 176.471 174.600 -0.142 0.000 1.044 135 S CA 1.938 60.077 58.200 -0.101 0.000 1.050 135 S CB -0.375 62.771 63.200 -0.090 0.000 0.901 135 S HN 0.278 nan 8.310 nan 0.000 0.447 136 V N 1.720 121.510 119.914 -0.206 0.000 2.548 136 V HA -0.040 4.077 4.120 -0.004 0.000 0.249 136 V C 2.725 178.631 176.094 -0.312 0.000 1.055 136 V CA 1.511 63.623 62.300 -0.313 0.000 1.065 136 V CB -1.264 30.241 31.823 -0.530 0.000 0.681 136 V HN 0.605 nan 8.190 nan 0.000 0.462 137 A N -0.046 122.616 122.820 -0.264 0.000 1.873 137 A HA -0.233 4.085 4.320 -0.004 0.000 0.215 137 A C 2.185 179.677 177.584 -0.153 0.000 1.186 137 A CA 1.890 53.791 52.037 -0.226 0.000 0.616 137 A CB -0.451 18.445 19.000 -0.175 0.000 0.823 137 A HN 0.581 nan 8.150 nan 0.000 0.442 138 E N -0.329 119.803 120.200 -0.113 0.000 2.072 138 E HA -0.051 4.296 4.350 -0.004 0.000 0.191 138 E C 2.190 178.765 176.600 -0.041 0.000 0.985 138 E CA 0.842 57.199 56.400 -0.071 0.000 0.801 138 E CB -0.277 29.390 29.700 -0.055 0.000 0.750 138 E HN 0.598 nan 8.360 nan 0.000 0.452 139 A N 0.679 123.467 122.820 -0.053 0.000 2.131 139 A HA -0.119 4.199 4.320 -0.004 0.000 0.220 139 A C 1.765 179.388 177.584 0.065 0.000 1.158 139 A CA 0.961 53.000 52.037 0.002 0.000 0.665 139 A CB -0.262 18.686 19.000 -0.085 0.000 0.795 139 A HN 0.163 nan 8.150 nan 0.000 0.460 140 L N -1.603 119.595 121.223 -0.041 0.000 2.872 140 L HA 0.248 4.586 4.340 -0.004 0.000 0.245 140 L C 2.010 178.838 176.870 -0.069 0.000 1.211 140 L CA -0.127 54.681 54.840 -0.053 0.000 1.013 140 L CB -0.019 41.946 42.059 -0.157 0.000 1.326 140 L HN 0.377 nan 8.230 nan 0.000 0.525 141 R N 0.744 121.204 120.500 -0.066 0.000 2.090 141 R HA 0.040 4.377 4.340 -0.004 0.000 0.219 141 R C 0.711 176.925 176.300 -0.143 0.000 1.100 141 R CA 0.897 56.941 56.100 -0.094 0.000 0.991 141 R CB 0.463 30.714 30.300 -0.081 0.000 0.893 141 R HN 0.326 nan 8.270 nan 0.000 0.443 142 E N 0.012 120.055 120.200 -0.262 0.000 2.869 142 E HA 0.163 4.511 4.350 -0.004 0.000 0.207 142 E C -0.976 175.179 176.600 -0.742 0.000 0.986 142 E CA -0.162 55.975 56.400 -0.438 0.000 1.131 142 E CB 0.741 30.154 29.700 -0.478 0.000 1.098 142 E HN 0.296 nan 8.360 nan 0.000 0.459 143 H N -0.784 118.252 119.070 -0.057 0.000 2.960 143 H HA 0.400 4.953 4.556 -0.004 0.000 0.323 143 H C 0.334 175.628 175.328 -0.055 0.000 1.326 143 H CA -0.697 55.318 56.048 -0.054 0.000 1.124 143 H CB 1.273 30.999 29.762 -0.060 0.000 1.853 143 H HN -0.028 nan 8.280 nan 0.000 0.536 144 R N -0.108 120.449 120.500 0.094 0.000 2.476 144 R HA 0.610 4.947 4.340 -0.004 0.000 0.276 144 R C -0.263 176.046 176.300 0.015 0.000 0.941 144 R CA -0.029 56.087 56.100 0.027 0.000 1.088 144 R CB 1.409 31.718 30.300 0.015 0.000 1.216 144 R HN 0.490 nan 8.270 nan 0.000 0.533 145 A N 0.621 123.453 122.820 0.021 0.000 2.599 145 A HA 0.589 4.907 4.320 -0.004 0.000 0.294 145 A C -1.073 176.485 177.584 -0.044 0.000 1.055 145 A CA -0.825 51.208 52.037 -0.006 0.000 0.683 145 A CB 0.829 19.820 19.000 -0.014 0.000 1.278 145 A HN 0.306 nan 8.150 nan 0.000 0.412 146 C N 0.038 119.315 119.300 -0.038 0.000 3.321 146 C HA 0.922 5.379 4.460 -0.004 0.000 0.329 146 C C -1.335 173.628 174.990 -0.045 0.000 1.394 146 C CA -0.812 58.159 59.018 -0.077 0.000 1.291 146 C CB 0.195 27.873 27.740 -0.104 0.000 1.606 146 C HN 1.093 nan 8.230 nan 0.000 0.463 147 L N 0.363 121.539 121.223 -0.080 0.000 2.301 147 L HA 0.737 5.074 4.340 -0.004 0.000 0.264 147 L C -0.721 176.091 176.870 -0.097 0.000 1.016 147 L CA -0.710 54.078 54.840 -0.087 0.000 0.821 147 L CB 1.845 43.828 42.059 -0.128 0.000 1.346 147 L HN 0.720 nan 8.230 nan 0.000 0.429 148 L N 2.216 123.372 121.223 -0.112 0.000 2.433 148 L HA 0.416 4.754 4.340 -0.004 0.000 0.256 148 L C -0.091 176.660 176.870 -0.197 0.000 1.063 148 L CA -0.517 54.211 54.840 -0.187 0.000 0.922 148 L CB 1.018 42.951 42.059 -0.211 0.000 1.238 148 L HN 0.527 nan 8.230 nan 0.000 0.466 149 R N 2.256 122.659 120.500 -0.162 0.000 3.150 149 R HA -0.093 4.244 4.340 -0.004 0.000 0.279 149 R C 1.181 177.537 176.300 0.095 0.000 0.742 149 R CA 1.673 57.718 56.100 -0.092 0.000 1.080 149 R CB -0.055 30.232 30.300 -0.022 0.000 0.918 149 R HN 0.888 nan 8.270 nan 0.000 0.386 150 G N 2.718 111.632 108.800 0.190 0.000 2.729 150 G HA2 -0.354 3.603 3.960 -0.004 0.000 0.216 150 G HA3 -0.354 3.603 3.960 -0.004 0.000 0.216 150 G C 0.752 175.911 174.900 0.432 0.000 1.252 150 G CA 0.304 45.714 45.100 0.516 0.000 0.751 150 G HN 0.789 nan 8.290 nan 0.000 0.527 151 H N 0.570 119.724 119.070 0.140 0.000 2.775 151 H HA 0.406 4.960 4.556 -0.004 0.000 0.312 151 H C 1.959 177.280 175.328 -0.012 0.000 1.033 151 H CA 0.678 56.819 56.048 0.155 0.000 1.267 151 H CB -0.084 29.782 29.762 0.173 0.000 1.555 151 H HN 0.859 nan 8.280 nan 0.000 0.725 152 G N -0.481 108.327 108.800 0.012 0.000 2.899 152 G HA2 0.545 4.503 3.960 -0.004 0.000 0.137 152 G HA3 0.545 4.503 3.960 -0.004 0.000 0.137 152 G C -1.635 173.181 174.900 -0.140 0.000 1.198 152 G CA 0.111 45.067 45.100 -0.241 0.000 1.126 152 G HN 0.692 nan 8.290 nan 0.000 0.589 153 A N -1.254 121.465 122.820 -0.169 0.000 2.606 153 A HA 0.817 5.135 4.320 -0.004 0.000 0.293 153 A C -2.014 175.425 177.584 -0.242 0.000 1.082 153 A CA -0.551 51.403 52.037 -0.138 0.000 0.685 153 A CB 1.216 20.163 19.000 -0.088 0.000 1.284 153 A HN 0.661 nan 8.150 nan 0.000 0.408 154 F N 0.202 120.055 119.950 -0.161 0.000 2.522 154 F HA 0.773 5.297 4.527 -0.004 0.000 0.324 154 F C 0.669 176.404 175.800 -0.108 0.000 1.077 154 F CA 0.021 57.923 58.000 -0.164 0.000 0.944 154 F CB 2.455 41.279 39.000 -0.292 0.000 1.175 154 F HN 0.837 nan 8.300 nan 0.000 0.468 155 A N 1.492 124.374 122.820 0.103 0.000 2.413 155 A HA 0.874 5.191 4.320 -0.004 0.000 0.307 155 A C -1.504 176.092 177.584 0.021 0.000 1.087 155 A CA -0.725 51.335 52.037 0.038 0.000 0.750 155 A CB 1.433 20.441 19.000 0.014 0.000 1.296 155 A HN 0.499 nan 8.150 nan 0.000 0.423 156 V N 0.122 120.030 119.914 -0.009 0.000 2.732 156 V HA 0.790 4.908 4.120 -0.004 0.000 0.310 156 V C 0.646 176.731 176.094 -0.015 0.000 1.053 156 V CA -0.018 62.266 62.300 -0.026 0.000 0.957 156 V CB 2.037 33.835 31.823 -0.042 0.000 1.018 156 V HN 1.287 nan 8.190 nan 0.000 0.452 157 G N 2.254 111.057 108.800 0.004 0.000 2.782 157 G HA2 0.564 4.521 3.960 -0.004 0.000 0.289 157 G HA3 0.564 4.521 3.960 -0.004 0.000 0.289 157 G C -0.282 174.635 174.900 0.029 0.000 1.463 157 G CA -0.308 44.799 45.100 0.011 0.000 1.019 157 G HN 0.640 nan 8.290 nan 0.000 0.536 158 L N 1.099 122.328 121.223 0.009 0.000 2.607 158 L HA 0.261 4.598 4.340 -0.004 0.000 0.228 158 L C 1.249 178.131 176.870 0.021 0.000 1.123 158 L CA 0.123 54.975 54.840 0.020 0.000 0.890 158 L CB 0.125 42.187 42.059 0.006 0.000 1.103 158 L HN 0.282 nan 8.230 nan 0.000 0.468 159 K N 1.748 122.155 120.400 0.012 0.000 2.336 159 K HA -0.027 4.290 4.320 -0.004 0.000 0.290 159 K C 0.953 177.568 176.600 0.024 0.000 1.067 159 K CA 0.031 56.325 56.287 0.011 0.000 0.962 159 K CB 0.749 33.247 32.500 -0.004 0.000 1.008 159 K HN 0.114 nan 8.250 nan 0.000 0.467 160 E N 3.539 123.755 120.200 0.027 0.000 2.684 160 E HA -0.347 4.000 4.350 -0.004 0.000 0.234 160 E C -0.060 176.562 176.600 0.038 0.000 0.894 160 E CA 1.873 58.293 56.400 0.032 0.000 1.160 160 E CB -0.138 29.578 29.700 0.026 0.000 1.195 160 E HN 0.706 nan 8.360 nan 0.000 0.509 161 A N 1.546 124.385 122.820 0.032 0.000 2.561 161 A HA 0.021 4.339 4.320 -0.004 0.000 0.251 161 A C -1.320 176.288 177.584 0.039 0.000 1.062 161 A CA -0.166 51.893 52.037 0.037 0.000 0.761 161 A CB 0.065 19.083 19.000 0.030 0.000 0.986 161 A HN 0.461 nan 8.150 nan 0.000 0.510 162 P HA -0.203 nan 4.420 nan 0.000 0.215 162 P C 0.677 177.989 177.300 0.020 0.000 1.153 162 P CA 1.603 64.740 63.100 0.062 0.000 0.853 162 P CB 0.160 31.925 31.700 0.108 0.000 0.788 163 E N 0.168 120.385 120.200 0.028 0.000 2.209 163 E HA -0.177 4.170 4.350 -0.004 0.000 0.196 163 E C 2.065 178.648 176.600 -0.029 0.000 0.993 163 E CA 1.069 57.464 56.400 -0.008 0.000 0.819 163 E CB -0.704 29.011 29.700 0.025 0.000 0.745 163 E HN 0.388 nan 8.360 nan 0.000 0.477 164 E N 0.319 120.514 120.200 -0.008 0.000 2.076 164 E HA -0.004 4.344 4.350 -0.004 0.000 0.190 164 E C 2.134 178.723 176.600 -0.019 0.000 0.979 164 E CA 0.998 57.391 56.400 -0.012 0.000 0.807 164 E CB -0.280 29.419 29.700 -0.001 0.000 0.761 164 E HN 0.290 nan 8.360 nan 0.000 0.454 165 A N 1.739 124.556 122.820 -0.006 0.000 1.877 165 A HA -0.175 4.143 4.320 -0.004 0.000 0.216 165 A C 2.265 179.840 177.584 -0.015 0.000 1.186 165 A CA 1.351 53.390 52.037 0.003 0.000 0.620 165 A CB -0.723 18.303 19.000 0.042 0.000 0.822 165 A HN 0.230 nan 8.150 nan 0.000 0.443 166 L N -0.084 121.104 121.223 -0.057 0.000 1.971 166 L HA -0.163 4.175 4.340 -0.004 0.000 0.215 166 L C 2.320 179.140 176.870 -0.083 0.000 1.072 166 L CA 2.030 56.794 54.840 -0.127 0.000 0.758 166 L CB -0.679 41.172 42.059 -0.346 0.000 0.889 166 L HN 0.409 nan 8.230 nan 0.000 0.433 167 L N -0.604 120.577 121.223 -0.070 0.000 2.191 167 L HA -0.200 4.138 4.340 -0.004 0.000 0.212 167 L C 2.584 179.479 176.870 0.041 0.000 1.103 167 L CA 1.468 56.333 54.840 0.041 0.000 0.769 167 L CB -0.588 41.484 42.059 0.021 0.000 0.908 167 L HN 0.521 nan 8.230 nan 0.000 0.438 168 E N 0.559 120.744 120.200 -0.025 0.000 2.031 168 E HA -0.258 4.090 4.350 -0.004 0.000 0.193 168 E C 2.238 178.789 176.600 -0.081 0.000 0.994 168 E CA 1.322 57.679 56.400 -0.073 0.000 0.800 168 E CB 0.001 29.659 29.700 -0.070 0.000 0.752 168 E HN 0.444 nan 8.360 nan 0.000 0.447 169 A N 0.670 123.469 122.820 -0.034 0.000 1.877 169 A HA -0.225 4.092 4.320 -0.004 0.000 0.216 169 A C 2.127 179.705 177.584 -0.011 0.000 1.186 169 A CA 1.634 53.661 52.037 -0.016 0.000 0.620 169 A CB -1.215 17.803 19.000 0.030 0.000 0.822 169 A HN 0.666 nan 8.150 nan 0.000 0.443 170 Y N 0.763 120.998 120.300 -0.108 0.000 2.151 170 Y HA -0.184 4.364 4.550 -0.004 0.000 0.284 170 Y C 2.286 178.130 175.900 -0.094 0.000 1.166 170 Y CA 1.534 59.559 58.100 -0.125 0.000 1.163 170 Y CB -0.617 37.729 38.460 -0.190 0.000 0.974 170 Y HN 0.254 nan 8.280 nan 0.000 0.511 171 G N 1.029 109.592 108.800 -0.394 0.000 2.552 171 G HA2 -0.295 3.662 3.960 -0.004 0.000 0.216 171 G HA3 -0.295 3.662 3.960 -0.004 0.000 0.216 171 G C 1.565 176.273 174.900 -0.319 0.000 1.240 171 G CA 1.506 46.334 45.100 -0.454 0.000 0.796 171 G HN 0.466 nan 8.290 nan 0.000 0.568 172 L N -0.332 120.767 121.223 -0.208 0.000 2.089 172 L HA -0.212 4.125 4.340 -0.004 0.000 0.213 172 L C 2.854 179.656 176.870 -0.114 0.000 1.079 172 L CA 1.718 56.479 54.840 -0.132 0.000 0.758 172 L CB -0.412 41.592 42.059 -0.092 0.000 0.891 172 L HN 0.314 nan 8.230 nan 0.000 0.433 173 M N -0.398 119.126 119.600 -0.126 0.000 2.077 173 M HA -0.160 4.317 4.480 -0.004 0.000 0.261 173 M C 2.262 178.482 176.300 -0.134 0.000 1.070 173 M CA 2.106 57.352 55.300 -0.090 0.000 1.125 173 M CB -0.706 31.875 32.600 -0.032 0.000 1.339 173 M HN 0.026 nan 8.290 nan 0.000 0.409 174 T N 0.172 114.562 114.554 -0.274 0.000 2.699 174 T HA -0.159 4.189 4.350 -0.004 0.000 0.268 174 T C 1.655 176.258 174.700 -0.161 0.000 1.036 174 T CA 2.125 64.051 62.100 -0.290 0.000 1.147 174 T CB -0.596 67.935 68.868 -0.561 0.000 0.862 174 T HN 0.523 nan 8.240 nan 0.000 0.446 175 T N 1.884 116.353 114.554 -0.141 0.000 2.821 175 T HA 0.029 4.377 4.350 -0.004 0.000 0.267 175 T C 1.870 176.544 174.700 -0.043 0.000 1.046 175 T CA 0.649 62.709 62.100 -0.067 0.000 1.139 175 T CB -0.361 68.491 68.868 -0.027 0.000 0.871 175 T HN 0.164 nan 8.240 nan 0.000 0.454 176 L N 1.378 122.570 121.223 -0.053 0.000 2.046 176 L HA -0.041 4.296 4.340 -0.004 0.000 0.208 176 L C 2.449 179.289 176.870 -0.050 0.000 1.077 176 L CA 1.768 56.580 54.840 -0.047 0.000 0.747 176 L CB -0.465 41.563 42.059 -0.051 0.000 0.896 176 L HN 0.018 nan 8.230 nan 0.000 0.432 177 E N 0.305 120.475 120.200 -0.050 0.000 2.038 177 E HA -0.280 4.067 4.350 -0.004 0.000 0.195 177 E C 2.028 178.604 176.600 -0.040 0.000 1.000 177 E CA 1.804 58.178 56.400 -0.045 0.000 0.803 177 E CB -0.163 29.518 29.700 -0.032 0.000 0.750 177 E HN 0.851 nan 8.360 nan 0.000 0.448 178 E N -0.179 120.005 120.200 -0.026 0.000 2.031 178 E HA -0.124 4.223 4.350 -0.004 0.000 0.193 178 E C 2.251 178.844 176.600 -0.012 0.000 0.994 178 E CA 1.711 58.109 56.400 -0.004 0.000 0.800 178 E CB -0.514 29.190 29.700 0.006 0.000 0.752 178 E HN -0.075 nan 8.360 nan 0.000 0.447 179 S N 0.938 116.627 115.700 -0.019 0.000 2.387 179 S HA -0.210 4.258 4.470 -0.004 0.000 0.230 179 S C 2.136 176.707 174.600 -0.047 0.000 1.035 179 S CA 1.243 59.428 58.200 -0.025 0.000 1.014 179 S CB -0.491 62.694 63.200 -0.025 0.000 0.836 179 S HN 0.538 nan 8.310 nan 0.000 0.466 180 A N 0.784 123.567 122.820 -0.061 0.000 1.930 180 A HA -0.136 4.182 4.320 -0.004 0.000 0.217 180 A C 2.111 179.625 177.584 -0.117 0.000 1.175 180 A CA 1.298 53.284 52.037 -0.084 0.000 0.627 180 A CB -0.477 18.471 19.000 -0.086 0.000 0.815 180 A HN 0.519 nan 8.150 nan 0.000 0.443 181 Q N -0.492 119.231 119.800 -0.129 0.000 2.020 181 Q HA -0.035 4.303 4.340 -0.004 0.000 0.198 181 Q C 2.046 177.932 176.000 -0.190 0.000 0.974 181 Q CA 1.351 56.994 55.803 -0.266 0.000 0.829 181 Q CB -0.257 28.368 28.738 -0.188 0.000 0.894 181 Q HN 0.708 nan 8.270 nan 0.000 0.433 182 I N 0.764 121.338 120.570 0.006 0.000 2.248 182 I HA -0.313 3.855 4.170 -0.004 0.000 0.248 182 I C 2.333 178.496 176.117 0.076 0.000 1.107 182 I CA 0.914 62.278 61.300 0.107 0.000 1.373 182 I CB -0.365 37.673 38.000 0.063 0.000 1.055 182 I HN 0.266 nan 8.210 nan 0.000 0.418 183 L N 0.358 121.569 121.223 -0.021 0.000 2.027 183 L HA -0.205 4.132 4.340 -0.004 0.000 0.206 183 L C 2.334 179.207 176.870 0.006 0.000 1.074 183 L CA 1.447 56.255 54.840 -0.053 0.000 0.745 183 L CB -0.365 41.641 42.059 -0.088 0.000 0.898 183 L HN 0.141 nan 8.230 nan 0.000 0.433 184 L N -1.011 120.172 121.223 -0.067 0.000 1.948 184 L HA -0.243 4.094 4.340 -0.004 0.000 0.212 184 L C 2.282 179.195 176.870 0.072 0.000 1.074 184 L CA 1.985 56.787 54.840 -0.063 0.000 0.753 184 L CB -1.179 40.746 42.059 -0.224 0.000 0.888 184 L HN 0.336 nan 8.230 nan 0.000 0.432 185 Y N -0.671 119.702 120.300 0.122 0.000 2.062 185 Y HA -0.415 4.133 4.550 -0.004 0.000 0.276 185 Y C 2.874 178.901 175.900 0.212 0.000 1.189 185 Y CA 1.685 59.879 58.100 0.156 0.000 1.130 185 Y CB -0.877 37.649 38.460 0.110 0.000 0.959 185 Y HN 0.491 nan 8.280 nan 0.000 0.499 186 H N 1.293 120.495 119.070 0.219 0.000 2.289 186 H HA -0.238 4.315 4.556 -0.004 0.000 0.294 186 H C 2.342 177.772 175.328 0.171 0.000 1.095 186 H CA 2.327 58.458 56.048 0.139 0.000 1.256 186 H CB -0.346 29.452 29.762 0.060 0.000 1.359 186 H HN 0.325 nan 8.280 nan 0.000 0.487 187 R N -0.055 120.724 120.500 0.465 0.000 2.148 187 R HA -0.023 4.314 4.340 -0.004 0.000 0.227 187 R C 2.752 179.181 176.300 0.216 0.000 1.103 187 R CA 0.851 57.151 56.100 0.333 0.000 0.983 187 R CB -0.064 30.353 30.300 0.196 0.000 0.874 187 R HN 0.343 nan 8.270 nan 0.000 0.451 188 L N -0.306 121.052 121.223 0.226 0.000 2.095 188 L HA -0.142 4.195 4.340 -0.004 0.000 0.204 188 L C 2.313 179.293 176.870 0.184 0.000 1.080 188 L CA 0.863 55.813 54.840 0.183 0.000 0.759 188 L CB -0.468 41.716 42.059 0.207 0.000 0.914 188 L HN 0.387 nan 8.230 nan 0.000 0.439 189 W N 0.946 122.268 121.300 0.038 0.000 2.273 189 W HA -0.291 4.366 4.660 -0.004 0.000 0.320 189 W C 2.248 178.740 176.519 -0.045 0.000 1.173 189 W CA 1.714 59.050 57.345 -0.015 0.000 1.199 189 W CB -0.839 28.592 29.460 -0.048 0.000 1.195 189 W HN 0.217 nan 8.180 nan 0.000 0.454 190 Q N 1.028 121.008 119.800 0.301 0.000 2.595 190 Q HA -0.086 4.252 4.340 -0.004 0.000 0.219 190 Q C 0.563 176.609 176.000 0.077 0.000 0.984 190 Q CA 1.128 57.012 55.803 0.135 0.000 0.910 190 Q CB -0.671 28.060 28.738 -0.013 0.000 0.956 190 Q HN 0.175 nan 8.270 nan 0.000 0.533 191 G N 0.000 108.837 108.800 0.062 0.000 5.446 191 G HA2 0.000 3.957 3.960 -0.004 0.000 0.244 191 G HA3 0.000 3.957 3.960 -0.004 0.000 0.244 191 G CA 0.000 45.121 45.100 0.034 0.000 0.502 191 G HN 0.000 nan 8.290 nan 0.000 0.925