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 2idk_1_A DATA FIRST_RESID 2 DATA SEQUENCE DSVYRTRSLG VAAEGIPDQY ADGEAARVWQ LYIGDTRSRT AEYKAWLLGL DATA SEQUENCE LRQHGCHRVL DVACGTGVDS IMLVEEGFSV TSVDASDKML KYALKERWNR DATA SEQUENCE RKEPAFDKWV IEEANWLTLD KDVPAGDGFD AVICLGNSFA HLPDSKGDQS DATA SEQUENCE EHRLALKNIA SMVRPGGLLV IDHRNYDYIL STGCAPPGKN IYYKSXXXKD DATA SEQUENCE ITTSVLTVNN KAHMVTLDYT VQXXXXXXXX XXXFSKFRLS YYPHCLASFT DATA SEQUENCE ELVQEAFGGR CQHSVLGDFK PYRPGQAYVP CYFIHVLKKT 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 2 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.224 176.300 -0.126 0.000 2.045 2 D CA 0.000 53.967 54.000 -0.055 0.000 0.868 2 D CB 0.000 40.775 40.800 -0.041 0.000 0.688 3 S N 0.219 115.810 115.700 -0.182 0.000 2.589 3 S HA 0.452 4.916 4.470 -0.010 0.000 0.265 3 S C 0.578 174.781 174.600 -0.661 0.000 1.342 3 S CA -0.405 57.574 58.200 -0.368 0.000 1.005 3 S CB 1.530 64.516 63.200 -0.356 0.000 0.909 3 S HN 0.147 nan 8.310 nan 0.000 0.555 4 V N 0.046 119.562 119.914 -0.663 0.000 2.815 4 V HA 0.661 4.775 4.120 -0.010 0.000 0.314 4 V C -1.497 174.176 176.094 -0.703 0.000 1.064 4 V CA -0.966 60.993 62.300 -0.569 0.000 0.952 4 V CB 0.768 32.453 31.823 -0.231 0.000 1.020 4 V HN 0.809 nan 8.190 nan 0.000 0.439 5 Y N 1.385 121.685 120.300 -0.000 0.000 2.376 5 Y HA 0.718 5.262 4.550 -0.011 0.000 0.340 5 Y C 0.506 176.404 175.900 -0.004 0.000 0.965 5 Y CA -0.926 57.172 58.100 -0.003 0.000 1.078 5 Y CB 2.196 40.654 38.460 -0.004 0.000 1.193 5 Y HN 0.544 nan 8.280 nan 0.000 0.452 6 R N 0.371 120.962 120.500 0.151 0.000 2.540 6 R HA 0.249 4.583 4.340 -0.010 0.000 0.287 6 R C 0.886 177.219 176.300 0.055 0.000 0.980 6 R CA -0.143 55.999 56.100 0.072 0.000 0.966 6 R CB 1.509 31.833 30.300 0.039 0.000 1.106 6 R HN 0.865 nan 8.270 nan 0.000 0.480 7 T N -0.419 114.150 114.554 0.025 0.000 2.821 7 T HA -0.112 4.232 4.350 -0.010 0.000 0.267 7 T C 0.747 175.445 174.700 -0.003 0.000 1.046 7 T CA 0.661 62.766 62.100 0.008 0.000 1.139 7 T CB -0.058 68.807 68.868 -0.005 0.000 0.871 7 T HN 0.699 nan 8.240 nan 0.000 0.454 8 R N 0.279 120.772 120.500 -0.013 0.000 2.698 8 R HA 0.653 4.986 4.340 -0.010 0.000 0.275 8 R C -1.049 175.239 176.300 -0.021 0.000 1.001 8 R CA -0.787 55.300 56.100 -0.021 0.000 0.896 8 R CB 1.324 31.602 30.300 -0.037 0.000 1.218 8 R HN 0.001 nan 8.270 nan 0.000 0.462 9 S N 1.432 117.122 115.700 -0.016 0.000 2.572 9 S HA 0.085 4.549 4.470 -0.010 0.000 0.267 9 S C 0.474 175.059 174.600 -0.025 0.000 1.361 9 S CA -0.373 57.820 58.200 -0.012 0.000 1.009 9 S CB 0.199 63.393 63.200 -0.010 0.000 0.888 9 S HN 0.358 nan 8.310 nan 0.000 0.553 10 L N 1.611 122.827 121.223 -0.013 0.000 2.319 10 L HA 0.472 4.806 4.340 -0.010 0.000 0.280 10 L C 1.439 178.299 176.870 -0.018 0.000 1.099 10 L CA 0.407 55.239 54.840 -0.013 0.000 0.828 10 L CB 0.360 42.429 42.059 0.017 0.000 1.150 10 L HN 1.049 nan 8.230 nan 0.000 0.442 11 G N 2.377 111.159 108.800 -0.031 0.000 2.232 11 G HA2 -0.223 3.731 3.960 -0.010 0.000 0.226 11 G HA3 -0.223 3.731 3.960 -0.010 0.000 0.226 11 G C 0.067 174.943 174.900 -0.039 0.000 0.996 11 G CA -0.164 44.918 45.100 -0.029 0.000 0.626 11 G HN 0.380 nan 8.290 nan 0.000 0.509 12 V N 1.347 121.234 119.914 -0.044 0.000 2.732 12 V HA 0.750 4.863 4.120 -0.010 0.000 0.297 12 V C 0.820 176.881 176.094 -0.054 0.000 1.060 12 V CA 0.381 62.655 62.300 -0.043 0.000 1.038 12 V CB 1.420 33.221 31.823 -0.037 0.000 1.003 12 V HN 1.248 nan 8.190 nan 0.000 0.481 13 A N 2.962 125.753 122.820 -0.048 0.000 2.437 13 A HA 1.046 5.360 4.320 -0.010 0.000 0.292 13 A C -0.507 177.050 177.584 -0.044 0.000 1.173 13 A CA -0.283 51.723 52.037 -0.052 0.000 0.785 13 A CB 1.947 20.917 19.000 -0.050 0.000 1.351 13 A HN 1.599 nan 8.150 nan 0.000 0.431 14 A N 0.186 122.979 122.820 -0.044 0.000 2.547 14 A HA 0.647 4.961 4.320 -0.010 0.000 0.297 14 A C -1.122 176.440 177.584 -0.035 0.000 1.056 14 A CA -0.612 51.403 52.037 -0.037 0.000 0.688 14 A CB 0.637 19.616 19.000 -0.036 0.000 1.282 14 A HN 0.762 nan 8.150 nan 0.000 0.400 15 E N 0.505 120.686 120.200 -0.032 0.000 2.480 15 E HA 0.377 4.721 4.350 -0.010 0.000 0.258 15 E C 1.248 177.832 176.600 -0.028 0.000 0.984 15 E CA 1.915 58.296 56.400 -0.031 0.000 0.930 15 E CB 0.360 30.044 29.700 -0.028 0.000 0.936 15 E HN 1.797 nan 8.360 nan 0.000 0.466 16 G N 2.406 111.190 108.800 -0.027 0.000 2.234 16 G HA2 -0.250 3.704 3.960 -0.010 0.000 0.235 16 G HA3 -0.250 3.704 3.960 -0.010 0.000 0.235 16 G C 0.262 175.148 174.900 -0.023 0.000 0.997 16 G CA 0.074 45.160 45.100 -0.023 0.000 0.623 16 G HN 0.594 nan 8.290 nan 0.000 0.514 17 I N -1.350 119.203 120.570 -0.028 0.000 2.689 17 I HA 0.755 4.919 4.170 -0.010 0.000 0.299 17 I C -2.556 173.541 176.117 -0.034 0.000 1.059 17 I CA -2.981 58.301 61.300 -0.030 0.000 1.055 17 I CB 1.782 39.762 38.000 -0.033 0.000 1.243 17 I HN -0.135 nan 8.210 nan 0.000 0.425 18 P HA 0.150 nan 4.420 nan 0.000 0.268 18 P C -0.895 176.375 177.300 -0.050 0.000 1.205 18 P CA 0.004 63.085 63.100 -0.030 0.000 0.771 18 P CB 0.406 32.096 31.700 -0.016 0.000 0.858 19 D N 1.510 121.879 120.400 -0.051 0.000 2.362 19 D HA -0.013 4.620 4.640 -0.010 0.000 0.238 19 D C 0.352 176.581 176.300 -0.118 0.000 1.212 19 D CA 0.162 54.117 54.000 -0.076 0.000 0.902 19 D CB 0.359 41.125 40.800 -0.057 0.000 1.180 19 D HN 0.412 nan 8.370 nan 0.000 0.445 20 Q N 0.291 119.967 119.800 -0.205 0.000 2.247 20 Q HA -0.043 4.291 4.340 -0.010 0.000 0.288 20 Q C -0.313 175.458 176.000 -0.382 0.000 1.079 20 Q CA 0.293 55.822 55.803 -0.456 0.000 0.932 20 Q CB -0.009 28.350 28.738 -0.631 0.000 1.133 20 Q HN 0.427 nan 8.270 nan 0.000 0.377 21 Y N -0.790 119.499 120.300 -0.018 0.000 4.929 21 Y HA -0.372 4.172 4.550 -0.009 0.000 0.253 21 Y C 1.570 177.463 175.900 -0.012 0.000 0.946 21 Y CA 0.474 58.562 58.100 -0.020 0.000 1.905 21 Y CB -2.329 36.108 38.460 -0.039 0.000 1.400 21 Y HN 0.775 nan 8.280 nan 0.000 0.531 22 A N 0.566 123.436 122.820 0.083 0.000 1.997 22 A HA -0.156 4.158 4.320 -0.010 0.000 0.221 22 A C 1.183 178.821 177.584 0.089 0.000 1.172 22 A CA 2.286 54.365 52.037 0.070 0.000 0.645 22 A CB -0.482 18.535 19.000 0.029 0.000 0.813 22 A HN 0.570 nan 8.150 nan 0.000 0.454 23 D N -2.105 118.345 120.400 0.084 0.000 2.879 23 D HA 0.438 5.072 4.640 -0.010 0.000 0.351 23 D C 0.249 176.600 176.300 0.086 0.000 1.239 23 D CA 0.260 54.310 54.000 0.084 0.000 0.771 23 D CB -0.452 40.385 40.800 0.063 0.000 1.176 23 D HN 0.251 nan 8.370 nan 0.000 0.496 24 G N -0.735 108.125 108.800 0.100 0.000 2.547 24 G HA2 0.442 4.396 3.960 -0.010 0.000 0.291 24 G HA3 0.442 4.396 3.960 -0.010 0.000 0.291 24 G C 0.961 175.912 174.900 0.085 0.000 1.211 24 G CA -0.187 44.968 45.100 0.092 0.000 0.950 24 G HN 0.202 nan 8.290 nan 0.000 0.504 25 E N -0.889 119.357 120.200 0.078 0.000 2.268 25 E HA 0.054 4.398 4.350 -0.010 0.000 0.195 25 E C 2.449 179.114 176.600 0.109 0.000 0.995 25 E CA 1.922 58.373 56.400 0.085 0.000 0.836 25 E CB -0.415 29.330 29.700 0.074 0.000 0.763 25 E HN 0.832 nan 8.360 nan 0.000 0.491 26 A N 0.471 123.354 122.820 0.105 0.000 1.930 26 A HA 0.448 4.761 4.320 -0.010 0.000 0.215 26 A C 2.767 180.435 177.584 0.140 0.000 1.176 26 A CA 1.716 53.838 52.037 0.141 0.000 0.632 26 A CB -0.395 18.665 19.000 0.099 0.000 0.819 26 A HN 0.897 nan 8.150 nan 0.000 0.445 27 A N -0.275 122.609 122.820 0.107 0.000 1.968 27 A HA -0.075 4.239 4.320 -0.010 0.000 0.217 27 A C 2.174 179.896 177.584 0.230 0.000 1.169 27 A CA 1.598 53.732 52.037 0.161 0.000 0.638 27 A CB -0.405 18.670 19.000 0.126 0.000 0.812 27 A HN 0.497 nan 8.150 nan 0.000 0.446 28 R N -0.517 120.073 120.500 0.150 0.000 2.081 28 R HA -0.083 4.251 4.340 -0.010 0.000 0.235 28 R C 1.857 178.209 176.300 0.087 0.000 1.131 28 R CA 1.741 57.909 56.100 0.114 0.000 0.960 28 R CB -0.376 29.980 30.300 0.093 0.000 0.856 28 R HN 0.289 nan 8.270 nan 0.000 0.436 29 V N -0.635 119.344 119.914 0.109 0.000 2.427 29 V HA -0.204 3.910 4.120 -0.010 0.000 0.248 29 V C 1.720 177.791 176.094 -0.039 0.000 1.051 29 V CA 1.601 63.966 62.300 0.108 0.000 1.048 29 V CB -0.532 31.436 31.823 0.243 0.000 0.666 29 V HN 0.559 nan 8.190 nan 0.000 0.456 30 W N 0.850 121.902 121.300 -0.414 0.000 2.402 30 W HA -0.185 4.468 4.660 -0.012 0.000 0.286 30 W C 2.356 178.661 176.519 -0.357 0.000 1.221 30 W CA 1.689 58.537 57.345 -0.827 0.000 1.257 30 W CB -0.089 28.925 29.460 -0.744 0.000 1.120 30 W HN 0.200 nan 8.180 nan 0.000 0.551 31 Q N 0.272 119.928 119.800 -0.240 0.000 2.050 31 Q HA -0.176 4.157 4.340 -0.010 0.000 0.202 31 Q C 2.288 178.051 176.000 -0.394 0.000 0.980 31 Q CA 2.633 58.214 55.803 -0.370 0.000 0.840 31 Q CB -0.606 28.088 28.738 -0.074 0.000 0.898 31 Q HN 0.395 nan 8.270 nan 0.000 0.424 32 L N -0.896 120.200 121.223 -0.212 0.000 2.131 32 L HA -0.173 4.160 4.340 -0.010 0.000 0.210 32 L C 2.138 178.917 176.870 -0.151 0.000 1.092 32 L CA 1.123 55.879 54.840 -0.140 0.000 0.759 32 L CB -0.624 41.419 42.059 -0.027 0.000 0.903 32 L HN 0.339 nan 8.230 nan 0.000 0.435 33 Y N 1.897 121.990 120.300 -0.346 0.000 2.242 33 Y HA -0.176 4.367 4.550 -0.011 0.000 0.291 33 Y C 2.254 177.935 175.900 -0.365 0.000 1.137 33 Y CA 1.461 59.382 58.100 -0.298 0.000 1.181 33 Y CB -0.175 38.064 38.460 -0.370 0.000 0.989 33 Y HN 0.213 nan 8.280 nan 0.000 0.527 34 I N -2.456 117.667 120.570 -0.745 0.000 3.684 34 I HA 0.341 4.505 4.170 -0.010 0.000 0.304 34 I C 1.739 177.515 176.117 -0.568 0.000 1.278 34 I CA 0.953 61.793 61.300 -0.766 0.000 1.272 34 I CB -0.404 37.067 38.000 -0.882 0.000 1.029 34 I HN 0.169 nan 8.210 nan 0.000 0.458 35 G N 0.732 109.256 108.800 -0.459 0.000 2.798 35 G HA2 0.023 3.977 3.960 -0.010 0.000 0.200 35 G HA3 0.023 3.977 3.960 -0.010 0.000 0.200 35 G C 0.989 175.760 174.900 -0.216 0.000 1.092 35 G CA 0.611 45.511 45.100 -0.333 0.000 0.800 35 G HN 0.452 nan 8.290 nan 0.000 0.566 36 D N 0.081 120.373 120.400 -0.180 0.000 2.504 36 D HA 0.431 5.065 4.640 -0.010 0.000 0.243 36 D C 0.959 177.199 176.300 -0.100 0.000 1.203 36 D CA 0.896 54.839 54.000 -0.095 0.000 0.847 36 D CB -0.467 40.314 40.800 -0.031 0.000 0.973 36 D HN 0.226 nan 8.370 nan 0.000 0.490 37 T N -2.496 111.957 114.554 -0.167 0.000 4.048 37 T HA 0.361 4.705 4.350 -0.010 0.000 0.321 37 T C 1.523 176.131 174.700 -0.154 0.000 0.890 37 T CA 0.837 62.843 62.100 -0.157 0.000 0.950 37 T CB -0.103 68.607 68.868 -0.263 0.000 1.150 37 T HN 0.468 nan 8.240 nan 0.000 0.557 38 R N 0.534 120.951 120.500 -0.139 0.000 2.449 38 R HA 0.678 5.012 4.340 -0.010 0.000 0.262 38 R C 0.686 176.960 176.300 -0.044 0.000 1.006 38 R CA 0.455 56.491 56.100 -0.105 0.000 1.104 38 R CB -0.381 29.846 30.300 -0.122 0.000 1.206 38 R HN 0.320 nan 8.270 nan 0.000 0.538 39 S N 0.048 115.731 115.700 -0.028 0.000 2.593 39 S HA 0.778 5.242 4.470 -0.010 0.000 0.297 39 S C -0.812 173.812 174.600 0.039 0.000 1.112 39 S CA -0.706 57.498 58.200 0.008 0.000 1.043 39 S CB 0.842 64.047 63.200 0.009 0.000 1.054 39 S HN 0.498 nan 8.310 nan 0.000 0.516 40 R N 1.277 121.819 120.500 0.070 0.000 2.854 40 R HA 0.498 4.832 4.340 -0.010 0.000 0.271 40 R C -0.764 175.620 176.300 0.140 0.000 0.996 40 R CA -0.677 55.505 56.100 0.138 0.000 0.961 40 R CB 1.220 31.635 30.300 0.192 0.000 1.182 40 R HN 0.643 nan 8.270 nan 0.000 0.479 41 T N 1.627 116.307 114.554 0.209 0.000 2.743 41 T HA 0.227 4.571 4.350 -0.010 0.000 0.293 41 T C 1.400 176.185 174.700 0.142 0.000 0.945 41 T CA 0.012 62.215 62.100 0.172 0.000 1.030 41 T CB 1.469 70.463 68.868 0.211 0.000 0.912 41 T HN 0.598 nan 8.240 nan 0.000 0.483 42 A N 3.705 126.567 122.820 0.070 0.000 1.958 42 A HA -0.201 4.113 4.320 -0.010 0.000 0.221 42 A C 2.033 179.609 177.584 -0.013 0.000 1.178 42 A CA 1.865 53.914 52.037 0.020 0.000 0.642 42 A CB -0.504 18.503 19.000 0.012 0.000 0.816 42 A HN 0.930 nan 8.150 nan 0.000 0.453 43 E N -1.777 118.424 120.200 0.001 0.000 2.085 43 E HA -0.236 4.108 4.350 -0.010 0.000 0.194 43 E C 1.922 178.333 176.600 -0.315 0.000 0.994 43 E CA 1.517 57.867 56.400 -0.084 0.000 0.801 43 E CB -0.383 29.329 29.700 0.020 0.000 0.743 43 E HN 0.810 nan 8.360 nan 0.000 0.453 44 Y N 1.823 121.908 120.300 -0.358 0.000 2.133 44 Y HA -0.242 4.302 4.550 -0.011 0.000 0.287 44 Y C 2.601 178.407 175.900 -0.157 0.000 1.134 44 Y CA 2.280 60.144 58.100 -0.394 0.000 1.133 44 Y CB -0.820 37.712 38.460 0.119 0.000 0.987 44 Y HN -0.055 nan 8.280 nan 0.000 0.502 45 K N 0.744 120.978 120.400 -0.277 0.000 2.044 45 K HA -0.117 4.197 4.320 -0.010 0.000 0.210 45 K C 2.404 178.836 176.600 -0.280 0.000 1.049 45 K CA 2.096 58.174 56.287 -0.348 0.000 0.927 45 K CB -1.772 30.627 32.500 -0.167 0.000 0.713 45 K HN 0.643 nan 8.250 nan 0.000 0.443 46 A N -0.090 122.622 122.820 -0.181 0.000 1.851 46 A HA -0.109 4.205 4.320 -0.010 0.000 0.216 46 A C 2.224 179.725 177.584 -0.138 0.000 1.195 46 A CA 2.060 54.020 52.037 -0.128 0.000 0.622 46 A CB -1.087 17.868 19.000 -0.075 0.000 0.831 46 A HN 0.926 nan 8.150 nan 0.000 0.444 47 W N 0.454 121.565 121.300 -0.314 0.000 2.335 47 W HA -0.188 4.466 4.660 -0.011 0.000 0.311 47 W C 1.744 178.160 176.519 -0.173 0.000 1.213 47 W CA 2.012 59.213 57.345 -0.240 0.000 1.274 47 W CB -0.622 28.615 29.460 -0.371 0.000 1.148 47 W HN 0.302 nan 8.180 nan 0.000 0.498 48 L N 0.806 121.622 121.223 -0.678 0.000 2.017 48 L HA -0.155 4.179 4.340 -0.010 0.000 0.208 48 L C 2.426 178.908 176.870 -0.648 0.000 1.073 48 L CA 2.099 56.374 54.840 -0.941 0.000 0.745 48 L CB -1.210 40.401 42.059 -0.747 0.000 0.894 48 L HN 0.148 nan 8.230 nan 0.000 0.432 49 L N -0.838 120.129 121.223 -0.427 0.000 2.046 49 L HA -0.113 4.221 4.340 -0.010 0.000 0.208 49 L C 2.514 179.273 176.870 -0.185 0.000 1.077 49 L CA 1.183 55.886 54.840 -0.228 0.000 0.747 49 L CB -1.450 40.538 42.059 -0.119 0.000 0.896 49 L HN 0.469 nan 8.230 nan 0.000 0.432 50 G N 0.604 109.265 108.800 -0.231 0.000 2.545 50 G HA2 -0.340 3.614 3.960 -0.010 0.000 0.217 50 G HA3 -0.340 3.614 3.960 -0.010 0.000 0.217 50 G C 1.525 176.311 174.900 -0.190 0.000 1.218 50 G CA 1.120 46.120 45.100 -0.167 0.000 0.787 50 G HN 0.254 nan 8.290 nan 0.000 0.571 51 L N 0.674 121.689 121.223 -0.347 0.000 2.013 51 L HA -0.056 4.278 4.340 -0.010 0.000 0.212 51 L C 2.773 179.531 176.870 -0.187 0.000 1.073 51 L CA 1.621 56.292 54.840 -0.283 0.000 0.753 51 L CB -0.604 41.170 42.059 -0.476 0.000 0.890 51 L HN 0.275 nan 8.230 nan 0.000 0.432 52 L N -0.894 120.189 121.223 -0.233 0.000 1.994 52 L HA -0.216 4.118 4.340 -0.010 0.000 0.208 52 L C 2.873 179.763 176.870 0.033 0.000 1.071 52 L CA 1.594 56.362 54.840 -0.120 0.000 0.745 52 L CB -0.607 41.301 42.059 -0.252 0.000 0.892 52 L HN 0.278 nan 8.230 nan 0.000 0.431 53 R N 0.467 121.007 120.500 0.067 0.000 2.070 53 R HA -0.178 4.156 4.340 -0.010 0.000 0.233 53 R C 1.490 177.806 176.300 0.027 0.000 1.137 53 R CA 1.347 57.492 56.100 0.076 0.000 0.945 53 R CB -0.494 29.832 30.300 0.042 0.000 0.845 53 R HN 0.556 nan 8.270 nan 0.000 0.430 54 Q N -0.385 119.414 119.800 -0.001 0.000 2.800 54 Q HA 0.015 4.349 4.340 -0.010 0.000 0.261 54 Q C 0.339 176.342 176.000 0.005 0.000 1.093 54 Q CA 0.859 56.661 55.803 -0.001 0.000 0.943 54 Q CB -0.287 28.447 28.738 -0.007 0.000 1.591 54 Q HN 0.634 nan 8.270 nan 0.000 0.429 55 H N -1.124 117.957 119.070 0.017 0.000 3.749 55 H HA 0.370 4.920 4.556 -0.010 0.000 0.266 55 H C 1.194 176.544 175.328 0.037 0.000 1.123 55 H CA 0.213 56.275 56.048 0.022 0.000 1.189 55 H CB 0.281 30.053 29.762 0.017 0.000 1.731 55 H HN 0.716 nan 8.280 nan 0.000 0.863 56 G N -0.329 108.497 108.800 0.044 0.000 2.155 56 G HA2 -0.233 3.720 3.960 -0.010 0.000 0.257 56 G HA3 -0.233 3.720 3.960 -0.010 0.000 0.257 56 G C 0.559 175.515 174.900 0.093 0.000 0.983 56 G CA 0.363 45.496 45.100 0.054 0.000 0.676 56 G HN 1.102 nan 8.290 nan 0.000 0.528 57 C N 0.143 119.511 119.300 0.114 0.000 2.632 57 C HA 0.562 5.016 4.460 -0.010 0.000 0.415 57 C C 1.471 176.618 174.990 0.262 0.000 1.332 57 C CA 0.345 59.458 59.018 0.159 0.000 1.874 57 C CB 0.460 28.269 27.740 0.115 0.000 2.596 57 C HN 0.517 nan 8.230 nan 0.000 0.590 58 H N 1.396 120.570 119.070 0.173 0.000 2.627 58 H HA 0.218 4.768 4.556 -0.011 0.000 0.211 58 H C 0.750 176.221 175.328 0.238 0.000 0.873 58 H CA -0.024 56.144 56.048 0.200 0.000 0.969 58 H CB 0.258 30.046 29.762 0.044 0.000 1.328 58 H HN 0.576 nan 8.280 nan 0.000 0.423 59 R N 2.441 123.129 120.500 0.315 0.000 2.296 59 R HA 0.328 4.662 4.340 -0.010 0.000 0.327 59 R C -1.099 175.396 176.300 0.326 0.000 1.137 59 R CA -0.173 56.096 56.100 0.281 0.000 1.020 59 R CB 0.095 30.489 30.300 0.157 0.000 1.110 59 R HN -0.057 nan 8.270 nan 0.000 0.499 60 V N 5.551 125.622 119.914 0.262 0.000 2.539 60 V HA 0.318 4.431 4.120 -0.010 0.000 0.292 60 V C -0.341 175.849 176.094 0.161 0.000 1.045 60 V CA -0.881 61.518 62.300 0.165 0.000 0.945 60 V CB 1.658 33.448 31.823 -0.055 0.000 0.993 60 V HN 0.537 nan 8.190 nan 0.000 0.464 61 L N 3.850 125.048 121.223 -0.041 0.000 2.319 61 L HA 0.606 4.939 4.340 -0.010 0.000 0.281 61 L C -0.648 176.141 176.870 -0.136 0.000 1.005 61 L CA -0.053 54.606 54.840 -0.300 0.000 0.828 61 L CB 1.453 42.898 42.059 -1.023 0.000 1.227 61 L HN 0.649 nan 8.230 nan 0.000 0.415 62 D N 3.506 123.888 120.400 -0.031 0.000 2.359 62 D HA 0.172 4.805 4.640 -0.010 0.000 0.230 62 D C 0.783 177.137 176.300 0.090 0.000 1.118 62 D CA -0.152 53.874 54.000 0.044 0.000 0.844 62 D CB 1.586 42.440 40.800 0.090 0.000 1.059 62 D HN 0.426 nan 8.370 nan 0.000 0.493 63 V N 1.947 121.950 119.914 0.149 0.000 3.633 63 V HA 0.517 4.631 4.120 -0.010 0.000 0.283 63 V C 0.769 177.154 176.094 0.486 0.000 1.305 63 V CA 0.529 63.019 62.300 0.317 0.000 1.153 63 V CB -0.134 31.934 31.823 0.408 0.000 0.950 63 V HN 0.500 nan 8.190 nan 0.000 0.432 64 A N -1.208 121.816 122.820 0.341 0.000 2.663 64 A HA 0.348 4.662 4.320 -0.010 0.000 0.273 64 A C 1.313 179.032 177.584 0.226 0.000 0.932 64 A CA 0.445 52.692 52.037 0.351 0.000 1.055 64 A CB -0.427 18.811 19.000 0.397 0.000 1.206 64 A HN 0.481 nan 8.150 nan 0.000 0.485 65 C N -0.146 119.265 119.300 0.184 0.000 2.304 65 C HA 0.081 4.535 4.460 -0.010 0.000 0.269 65 C C 2.346 177.438 174.990 0.171 0.000 1.136 65 C CA 2.621 61.742 59.018 0.173 0.000 1.796 65 C CB -1.134 26.693 27.740 0.146 0.000 2.017 65 C HN 2.158 nan 8.230 nan 0.000 0.431 66 G N -1.039 107.854 108.800 0.156 0.000 2.528 66 G HA2 -0.345 3.609 3.960 -0.010 0.000 0.262 66 G HA3 -0.345 3.609 3.960 -0.010 0.000 0.262 66 G C 0.795 175.794 174.900 0.164 0.000 1.200 66 G CA 1.436 46.632 45.100 0.160 0.000 0.951 66 G HN 1.542 nan 8.290 nan 0.000 0.566 67 T N -0.904 113.737 114.554 0.146 0.000 3.215 67 T HA 0.410 4.753 4.350 -0.010 0.000 0.254 67 T C 2.471 177.297 174.700 0.210 0.000 1.149 67 T CA 1.539 63.740 62.100 0.167 0.000 1.042 67 T CB -0.267 68.619 68.868 0.031 0.000 0.966 67 T HN 2.762 nan 8.240 nan 0.000 0.534 68 G N 0.373 109.312 108.800 0.231 0.000 2.184 68 G HA2 -0.347 3.607 3.960 -0.010 0.000 0.264 68 G HA3 -0.347 3.607 3.960 -0.010 0.000 0.264 68 G C 0.973 175.998 174.900 0.209 0.000 0.975 68 G CA 0.272 45.576 45.100 0.340 0.000 0.642 68 G HN 0.523 nan 8.290 nan 0.000 0.536 69 V N 0.983 120.972 119.914 0.125 0.000 2.317 69 V HA -0.261 3.853 4.120 -0.010 0.000 0.251 69 V C 2.576 178.690 176.094 0.033 0.000 1.065 69 V CA 2.893 65.231 62.300 0.063 0.000 1.049 69 V CB -0.307 31.533 31.823 0.029 0.000 0.651 69 V HN 0.537 nan 8.190 nan 0.000 0.450 70 D N -0.850 119.578 120.400 0.047 0.000 2.234 70 D HA -0.062 4.572 4.640 -0.010 0.000 0.205 70 D C 2.377 178.633 176.300 -0.075 0.000 0.962 70 D CA 1.307 55.322 54.000 0.024 0.000 0.855 70 D CB 0.032 40.874 40.800 0.070 0.000 0.951 70 D HN 0.411 nan 8.370 nan 0.000 0.500 71 S N 0.386 116.049 115.700 -0.062 0.000 2.406 71 S HA 0.058 4.522 4.470 -0.010 0.000 0.224 71 S C 2.145 176.428 174.600 -0.529 0.000 1.030 71 S CA -0.010 58.066 58.200 -0.207 0.000 0.958 71 S CB 0.163 63.393 63.200 0.050 0.000 0.811 71 S HN 0.220 nan 8.310 nan 0.000 0.489 72 I N 1.525 121.815 120.570 -0.466 0.000 2.423 72 I HA -0.248 3.915 4.170 -0.010 0.000 0.254 72 I C 2.374 178.294 176.117 -0.328 0.000 1.151 72 I CA 1.132 62.116 61.300 -0.527 0.000 1.421 72 I CB -0.230 37.705 38.000 -0.110 0.000 1.079 72 I HN 0.372 nan 8.210 nan 0.000 0.431 73 M N 0.610 120.074 119.600 -0.227 0.000 2.115 73 M HA -0.157 4.316 4.480 -0.010 0.000 0.261 73 M C 2.235 178.424 176.300 -0.186 0.000 1.079 73 M CA 1.772 56.977 55.300 -0.159 0.000 1.143 73 M CB 0.015 32.529 32.600 -0.144 0.000 1.332 73 M HN 0.115 nan 8.290 nan 0.000 0.421 74 L N -0.141 120.925 121.223 -0.261 0.000 2.261 74 L HA -0.173 4.161 4.340 -0.010 0.000 0.216 74 L C 2.227 179.041 176.870 -0.093 0.000 1.114 74 L CA 0.571 55.276 54.840 -0.224 0.000 0.777 74 L CB -0.711 41.070 42.059 -0.463 0.000 0.910 74 L HN 0.252 nan 8.230 nan 0.000 0.440 75 V N -0.270 119.421 119.914 -0.371 0.000 2.488 75 V HA -0.179 3.935 4.120 -0.010 0.000 0.246 75 V C 2.172 178.093 176.094 -0.288 0.000 1.046 75 V CA 1.384 63.386 62.300 -0.498 0.000 1.053 75 V CB -0.188 30.943 31.823 -1.154 0.000 0.679 75 V HN 0.442 nan 8.190 nan 0.000 0.458 76 E N -0.180 119.916 120.200 -0.173 0.000 2.418 76 E HA -0.098 4.245 4.350 -0.010 0.000 0.197 76 E C 0.992 177.592 176.600 0.001 0.000 1.026 76 E CA 0.410 56.816 56.400 0.012 0.000 0.862 76 E CB 0.113 29.853 29.700 0.067 0.000 0.799 76 E HN 0.492 nan 8.360 nan 0.000 0.518 77 E N -0.137 120.068 120.200 0.009 0.000 2.411 77 E HA 0.105 4.449 4.350 -0.010 0.000 0.204 77 E C 0.751 177.243 176.600 -0.180 0.000 1.059 77 E CA -0.022 56.376 56.400 -0.003 0.000 1.112 77 E CB 0.490 30.301 29.700 0.184 0.000 1.168 77 E HN 0.317 nan 8.360 nan 0.000 0.445 78 G N 1.087 109.811 108.800 -0.127 0.000 2.200 78 G HA2 -0.339 3.615 3.960 -0.010 0.000 0.267 78 G HA3 -0.339 3.615 3.960 -0.010 0.000 0.267 78 G C 0.228 174.955 174.900 -0.288 0.000 0.993 78 G CA 0.410 45.414 45.100 -0.158 0.000 0.701 78 G HN 0.271 nan 8.290 nan 0.000 0.524 79 F N 0.440 120.207 119.950 -0.306 0.000 2.440 79 F HA 0.509 5.029 4.527 -0.011 0.000 0.323 79 F C 1.332 176.946 175.800 -0.310 0.000 1.192 79 F CA 0.423 58.098 58.000 -0.542 0.000 1.252 79 F CB 1.148 39.918 39.000 -0.383 0.000 1.214 79 F HN 0.008 nan 8.300 nan 0.000 0.578 80 S N 1.955 117.632 115.700 -0.037 0.000 2.592 80 S HA 0.449 4.913 4.470 -0.010 0.000 0.305 80 S C -0.845 173.860 174.600 0.176 0.000 1.118 80 S CA -0.686 57.618 58.200 0.174 0.000 1.075 80 S CB -0.626 62.766 63.200 0.320 0.000 1.107 80 S HN 0.349 nan 8.310 nan 0.000 0.503 81 V N 4.894 124.890 119.914 0.136 0.000 2.509 81 V HA 0.450 4.564 4.120 -0.010 0.000 0.284 81 V C 0.409 176.702 176.094 0.330 0.000 1.047 81 V CA -0.531 61.867 62.300 0.162 0.000 0.952 81 V CB 1.556 33.357 31.823 -0.038 0.000 0.988 81 V HN 0.740 nan 8.190 nan 0.000 0.469 82 T N 3.127 117.859 114.554 0.297 0.000 2.991 82 T HA 0.273 4.616 4.350 -0.010 0.000 0.347 82 T C -0.060 174.754 174.700 0.190 0.000 1.122 82 T CA -0.285 61.981 62.100 0.276 0.000 1.062 82 T CB 0.777 69.851 68.868 0.343 0.000 1.043 82 T HN 0.625 nan 8.240 nan 0.000 0.491 83 S N 2.421 118.273 115.700 0.254 0.000 2.475 83 S HA 0.627 5.091 4.470 -0.010 0.000 0.281 83 S C -0.047 174.600 174.600 0.079 0.000 1.198 83 S CA -0.636 57.692 58.200 0.214 0.000 1.063 83 S CB 1.171 64.611 63.200 0.400 0.000 0.972 83 S HN 0.498 nan 8.310 nan 0.000 0.486 84 V N 3.254 123.214 119.914 0.076 0.000 2.925 84 V HA 0.669 4.783 4.120 -0.010 0.000 0.311 84 V C -0.980 175.143 176.094 0.047 0.000 1.104 84 V CA -0.569 61.757 62.300 0.042 0.000 0.954 84 V CB 2.403 34.248 31.823 0.037 0.000 1.022 84 V HN 0.884 nan 8.190 nan 0.000 0.427 85 D N 1.572 121.968 120.400 -0.006 0.000 2.648 85 D HA 0.530 5.164 4.640 -0.010 0.000 0.244 85 D C 0.180 176.414 176.300 -0.110 0.000 1.244 85 D CA 0.183 54.152 54.000 -0.051 0.000 0.772 85 D CB 2.638 43.441 40.800 0.004 0.000 1.379 85 D HN 0.553 nan 8.370 nan 0.000 0.428 86 A N 0.834 123.539 122.820 -0.191 0.000 2.147 86 A HA 0.129 4.442 4.320 -0.010 0.000 0.211 86 A C 0.924 178.439 177.584 -0.115 0.000 1.160 86 A CA 0.503 52.432 52.037 -0.181 0.000 0.781 86 A CB 0.132 18.964 19.000 -0.280 0.000 0.842 86 A HN 0.215 nan 8.150 nan 0.000 0.475 87 S N 0.637 116.287 115.700 -0.083 0.000 2.399 87 S HA 0.210 4.673 4.470 -0.010 0.000 0.301 87 S C 0.122 174.714 174.600 -0.013 0.000 1.093 87 S CA -0.625 57.552 58.200 -0.038 0.000 1.077 87 S CB 0.122 63.322 63.200 0.001 0.000 0.980 87 S HN 0.352 nan 8.310 nan 0.000 0.494 88 D N 4.012 124.395 120.400 -0.028 0.000 2.218 88 D HA -0.096 4.538 4.640 -0.010 0.000 0.204 88 D C 1.542 177.829 176.300 -0.022 0.000 0.976 88 D CA 0.939 54.919 54.000 -0.033 0.000 0.853 88 D CB 0.171 40.944 40.800 -0.045 0.000 0.939 88 D HN 0.641 nan 8.370 nan 0.000 0.481 89 K N -0.296 120.113 120.400 0.015 0.000 2.228 89 K HA -0.031 4.283 4.320 -0.010 0.000 0.202 89 K C 1.937 178.623 176.600 0.143 0.000 1.051 89 K CA 0.311 56.632 56.287 0.057 0.000 0.960 89 K CB 0.134 32.698 32.500 0.107 0.000 0.743 89 K HN -0.069 nan 8.250 nan 0.000 0.458 90 M N 0.181 119.887 119.600 0.177 0.000 2.191 90 M HA -0.028 4.446 4.480 -0.010 0.000 0.262 90 M C 1.583 177.985 176.300 0.171 0.000 1.083 90 M CA 0.921 56.373 55.300 0.252 0.000 1.154 90 M CB -0.093 32.630 32.600 0.206 0.000 1.344 90 M HN 0.066 nan 8.290 nan 0.000 0.431 91 L N 0.724 121.991 121.223 0.073 0.000 2.081 91 L HA -0.265 4.069 4.340 -0.010 0.000 0.212 91 L C 2.265 179.118 176.870 -0.028 0.000 1.080 91 L CA 1.922 56.773 54.840 0.018 0.000 0.754 91 L CB -1.015 41.029 42.059 -0.025 0.000 0.893 91 L HN 0.390 nan 8.230 nan 0.000 0.433 92 K N -1.638 118.701 120.400 -0.102 0.000 2.144 92 K HA -0.282 4.032 4.320 -0.010 0.000 0.209 92 K C 2.099 178.561 176.600 -0.230 0.000 1.047 92 K CA 2.017 58.170 56.287 -0.223 0.000 0.927 92 K CB -0.303 31.973 32.500 -0.373 0.000 0.716 92 K HN 0.277 nan 8.250 nan 0.000 0.454 93 Y N 0.009 120.321 120.300 0.020 0.000 2.263 93 Y HA 0.008 4.553 4.550 -0.008 0.000 0.292 93 Y C 2.444 178.387 175.900 0.071 0.000 1.130 93 Y CA 0.912 59.033 58.100 0.034 0.000 1.179 93 Y CB -0.585 37.883 38.460 0.013 0.000 0.998 93 Y HN 0.196 nan 8.280 nan 0.000 0.532 94 A N 0.219 123.159 122.820 0.201 0.000 1.877 94 A HA -0.145 4.169 4.320 -0.010 0.000 0.216 94 A C 2.239 179.844 177.584 0.035 0.000 1.186 94 A CA 1.619 53.760 52.037 0.173 0.000 0.620 94 A CB -1.148 17.899 19.000 0.079 0.000 0.822 94 A HN 0.431 nan 8.150 nan 0.000 0.443 95 L N -0.524 120.663 121.223 -0.060 0.000 2.012 95 L HA -0.225 4.109 4.340 -0.010 0.000 0.210 95 L C 2.639 179.556 176.870 0.077 0.000 1.073 95 L CA 2.025 56.823 54.840 -0.070 0.000 0.748 95 L CB -0.479 41.526 42.059 -0.091 0.000 0.891 95 L HN 0.438 nan 8.230 nan 0.000 0.431 96 K N 0.098 120.549 120.400 0.085 0.000 2.103 96 K HA -0.269 4.045 4.320 -0.010 0.000 0.207 96 K C 2.092 178.836 176.600 0.241 0.000 1.048 96 K CA 1.746 58.118 56.287 0.143 0.000 0.930 96 K CB 0.077 32.637 32.500 0.100 0.000 0.716 96 K HN 0.118 nan 8.250 nan 0.000 0.444 97 E N 0.902 121.264 120.200 0.269 0.000 2.047 97 E HA -0.165 4.178 4.350 -0.010 0.000 0.191 97 E C 1.983 178.828 176.600 0.408 0.000 0.987 97 E CA 1.301 57.897 56.400 0.327 0.000 0.799 97 E CB -0.096 29.844 29.700 0.399 0.000 0.752 97 E HN 0.233 nan 8.360 nan 0.000 0.449 98 R N -0.438 120.354 120.500 0.488 0.000 2.096 98 R HA -0.154 4.180 4.340 -0.010 0.000 0.235 98 R C 2.317 178.846 176.300 0.381 0.000 1.127 98 R CA 1.609 58.047 56.100 0.564 0.000 0.968 98 R CB -0.647 29.843 30.300 0.316 0.000 0.861 98 R HN 0.460 nan 8.270 nan 0.000 0.440 99 W N 1.595 122.975 121.300 0.134 0.000 2.418 99 W HA -0.129 4.528 4.660 -0.005 0.000 0.292 99 W C 0.990 177.549 176.519 0.067 0.000 1.213 99 W CA 0.991 58.386 57.345 0.082 0.000 1.283 99 W CB -0.335 29.150 29.460 0.041 0.000 1.119 99 W HN 0.167 nan 8.180 nan 0.000 0.542 100 N N 0.946 119.748 118.700 0.170 0.000 2.149 100 N HA -0.161 4.573 4.740 -0.010 0.000 0.188 100 N C 0.979 176.414 175.510 -0.126 0.000 1.019 100 N CA 1.400 54.462 53.050 0.021 0.000 0.857 100 N CB -0.452 38.088 38.487 0.088 0.000 0.997 100 N HN 0.283 nan 8.380 nan 0.000 0.426 101 R N 1.071 121.506 120.500 -0.108 0.000 2.831 101 R HA 0.200 4.533 4.340 -0.010 0.000 0.337 101 R C 1.343 177.562 176.300 -0.135 0.000 1.200 101 R CA -0.189 55.763 56.100 -0.246 0.000 1.088 101 R CB 0.333 30.265 30.300 -0.613 0.000 1.397 101 R HN 0.243 nan 8.270 nan 0.000 0.581 102 R N 0.706 121.106 120.500 -0.167 0.000 2.235 102 R HA -0.013 4.321 4.340 -0.010 0.000 0.213 102 R C 0.733 176.972 176.300 -0.102 0.000 1.059 102 R CA 0.793 56.821 56.100 -0.121 0.000 0.997 102 R CB 0.165 30.251 30.300 -0.357 0.000 0.884 102 R HN -0.082 nan 8.270 nan 0.000 0.462 103 K N 1.388 121.702 120.400 -0.143 0.000 2.217 103 K HA 0.008 4.322 4.320 -0.010 0.000 0.202 103 K C 0.053 176.626 176.600 -0.046 0.000 1.051 103 K CA 0.748 56.974 56.287 -0.101 0.000 0.952 103 K CB 0.028 32.457 32.500 -0.118 0.000 0.736 103 K HN 0.454 nan 8.250 nan 0.000 0.453 104 E N 1.879 122.057 120.200 -0.035 0.000 2.070 104 E HA 0.040 4.384 4.350 -0.010 0.000 0.282 104 E C -1.916 174.760 176.600 0.126 0.000 1.104 104 E CA -1.701 54.715 56.400 0.027 0.000 0.876 104 E CB 0.816 30.506 29.700 -0.016 0.000 1.055 104 E HN -0.106 nan 8.360 nan 0.000 0.401 105 P HA -0.336 nan 4.420 nan 0.000 0.219 105 P C 0.977 178.360 177.300 0.139 0.000 1.151 105 P CA 1.678 64.834 63.100 0.094 0.000 0.850 105 P CB 0.246 31.983 31.700 0.061 0.000 0.784 106 A N -1.593 121.338 122.820 0.185 0.000 1.855 106 A HA -0.160 4.154 4.320 -0.010 0.000 0.215 106 A C 1.787 179.474 177.584 0.172 0.000 1.191 106 A CA 1.382 53.517 52.037 0.163 0.000 0.613 106 A CB -1.668 17.434 19.000 0.169 0.000 0.829 106 A HN 0.099 nan 8.150 nan 0.000 0.442 107 F N 0.047 120.052 119.950 0.092 0.000 2.699 107 F HA -0.009 4.511 4.527 -0.012 0.000 0.298 107 F C 1.783 177.721 175.800 0.230 0.000 1.154 107 F CA 1.120 59.242 58.000 0.202 0.000 1.457 107 F CB -0.400 38.706 39.000 0.176 0.000 1.106 107 F HN 0.371 nan 8.300 nan 0.000 0.585 108 D N -0.077 120.497 120.400 0.290 0.000 2.305 108 D HA -0.046 4.588 4.640 -0.010 0.000 0.206 108 D C 1.412 177.820 176.300 0.179 0.000 0.974 108 D CA 0.837 54.956 54.000 0.197 0.000 0.871 108 D CB 0.064 40.939 40.800 0.125 0.000 0.947 108 D HN 0.111 nan 8.370 nan 0.000 0.516 109 K N -0.702 119.810 120.400 0.186 0.000 2.397 109 K HA 0.101 4.415 4.320 -0.010 0.000 0.202 109 K C -0.463 176.277 176.600 0.234 0.000 1.022 109 K CA -0.515 55.872 56.287 0.166 0.000 1.141 109 K CB 0.360 32.936 32.500 0.128 0.000 0.857 109 K HN 0.154 nan 8.250 nan 0.000 0.514 110 W N 2.449 123.763 121.300 0.022 0.000 2.387 110 W HA 0.191 4.846 4.660 -0.007 0.000 0.310 110 W C -0.745 175.798 176.519 0.040 0.000 1.181 110 W CA -1.121 56.221 57.345 -0.004 0.000 1.333 110 W CB 0.282 29.690 29.460 -0.086 0.000 1.286 110 W HN -0.326 nan 8.180 nan 0.000 0.455 111 V N 9.387 129.419 119.914 0.195 0.000 2.408 111 V HA 0.215 4.329 4.120 -0.010 0.000 0.267 111 V C 0.331 176.328 176.094 -0.162 0.000 1.047 111 V CA -0.338 61.972 62.300 0.016 0.000 0.937 111 V CB 0.371 32.262 31.823 0.114 0.000 0.999 111 V HN 0.292 nan 8.190 nan 0.000 0.472 112 I N 5.335 125.725 120.570 -0.300 0.000 2.410 112 I HA 0.549 4.713 4.170 -0.010 0.000 0.286 112 I C -0.117 175.908 176.117 -0.154 0.000 1.009 112 I CA -0.330 60.773 61.300 -0.328 0.000 1.111 112 I CB 1.553 39.219 38.000 -0.557 0.000 1.262 112 I HN 0.529 nan 8.210 nan 0.000 0.443 113 E N 4.327 124.480 120.200 -0.079 0.000 2.440 113 E HA 0.445 4.789 4.350 -0.010 0.000 0.263 113 E C -1.033 175.544 176.600 -0.037 0.000 0.938 113 E CA -0.761 55.613 56.400 -0.044 0.000 0.831 113 E CB 1.975 31.672 29.700 -0.006 0.000 1.456 113 E HN 0.360 nan 8.360 nan 0.000 0.427 114 E N 0.607 120.788 120.200 -0.031 0.000 2.158 114 E HA 0.631 4.975 4.350 -0.010 0.000 0.271 114 E C -1.659 174.924 176.600 -0.029 0.000 0.911 114 E CA -0.636 55.742 56.400 -0.037 0.000 0.767 114 E CB 1.466 31.140 29.700 -0.043 0.000 1.120 114 E HN 0.537 nan 8.360 nan 0.000 0.405 115 A N 4.474 127.268 122.820 -0.042 0.000 2.572 115 A HA 0.498 4.812 4.320 -0.010 0.000 0.295 115 A C -1.195 176.332 177.584 -0.094 0.000 1.072 115 A CA -0.844 51.174 52.037 -0.032 0.000 0.691 115 A CB 1.642 20.649 19.000 0.012 0.000 1.291 115 A HN 0.560 nan 8.150 nan 0.000 0.404 116 N N 1.141 119.799 118.700 -0.069 0.000 2.407 116 N HA 0.206 4.940 4.740 -0.010 0.000 0.277 116 N C 0.483 175.997 175.510 0.008 0.000 0.995 116 N CA -0.580 52.395 53.050 -0.126 0.000 0.903 116 N CB 0.700 39.142 38.487 -0.074 0.000 1.218 116 N HN 0.674 nan 8.380 nan 0.000 0.487 117 W N 3.081 124.412 121.300 0.051 0.000 2.290 117 W HA -0.198 4.457 4.660 -0.009 0.000 0.318 117 W C 1.780 178.330 176.519 0.052 0.000 1.248 117 W CA 0.560 57.944 57.345 0.064 0.000 1.263 117 W CB -0.881 28.646 29.460 0.112 0.000 1.147 117 W HN 0.571 nan 8.180 nan 0.000 0.494 118 L N 0.113 121.488 121.223 0.254 0.000 2.351 118 L HA -0.166 4.167 4.340 -0.010 0.000 0.220 118 L C 1.530 178.464 176.870 0.107 0.000 1.127 118 L CA 1.902 56.837 54.840 0.158 0.000 0.786 118 L CB -1.024 41.098 42.059 0.105 0.000 0.914 118 L HN 0.113 nan 8.230 nan 0.000 0.443 119 T N -6.041 108.573 114.554 0.099 0.000 3.541 119 T HA 0.138 4.481 4.350 -0.010 0.000 0.309 119 T C 0.922 175.668 174.700 0.078 0.000 0.973 119 T CA -0.430 61.713 62.100 0.071 0.000 0.993 119 T CB 0.021 68.915 68.868 0.044 0.000 1.206 119 T HN -0.058 nan 8.240 nan 0.000 0.489 120 L N 3.188 124.479 121.223 0.113 0.000 2.081 120 L HA -0.107 4.226 4.340 -0.010 0.000 0.212 120 L C 2.366 179.292 176.870 0.093 0.000 1.080 120 L CA 2.561 57.472 54.840 0.119 0.000 0.754 120 L CB -0.510 41.652 42.059 0.172 0.000 0.893 120 L HN 0.563 nan 8.230 nan 0.000 0.433 121 D N -0.043 120.406 120.400 0.083 0.000 2.133 121 D HA -0.313 4.320 4.640 -0.010 0.000 0.195 121 D C 1.728 178.069 176.300 0.068 0.000 0.997 121 D CA 2.124 56.168 54.000 0.073 0.000 0.840 121 D CB -0.381 40.454 40.800 0.059 0.000 0.947 121 D HN 0.629 nan 8.370 nan 0.000 0.452 122 K N 0.160 120.595 120.400 0.058 0.000 2.323 122 K HA 0.036 4.350 4.320 -0.010 0.000 0.197 122 K C 1.075 177.705 176.600 0.049 0.000 1.043 122 K CA 0.615 56.931 56.287 0.049 0.000 0.997 122 K CB 0.248 32.771 32.500 0.038 0.000 0.807 122 K HN -0.119 nan 8.250 nan 0.000 0.497 123 D N 1.043 121.474 120.400 0.052 0.000 2.234 123 D HA -0.009 4.624 4.640 -0.010 0.000 0.205 123 D C -0.311 176.024 176.300 0.059 0.000 0.962 123 D CA 0.681 54.708 54.000 0.045 0.000 0.855 123 D CB 0.483 41.305 40.800 0.037 0.000 0.951 123 D HN -0.033 nan 8.370 nan 0.000 0.500 124 V N 1.634 121.596 119.914 0.080 0.000 2.350 124 V HA 0.301 4.414 4.120 -0.010 0.000 0.285 124 V C -2.365 173.808 176.094 0.132 0.000 1.014 124 V CA -1.646 60.720 62.300 0.110 0.000 0.831 124 V CB 1.680 33.577 31.823 0.124 0.000 1.000 124 V HN -0.106 nan 8.190 nan 0.000 0.433 125 P HA 0.374 nan 4.420 nan 0.000 0.271 125 P C 0.303 177.681 177.300 0.131 0.000 1.380 125 P CA 0.229 63.392 63.100 0.104 0.000 0.992 125 P CB 1.209 32.955 31.700 0.076 0.000 1.230 126 A N 2.716 125.620 122.820 0.140 0.000 2.121 126 A HA 0.558 4.872 4.320 -0.010 0.000 0.215 126 A C 1.793 179.395 177.584 0.031 0.000 1.861 126 A CA 1.111 53.218 52.037 0.117 0.000 0.850 126 A CB -0.841 18.336 19.000 0.295 0.000 1.346 126 A HN 0.506 nan 8.150 nan 0.000 0.597 127 G N -1.101 107.733 108.800 0.057 0.000 4.039 127 G HA2 -0.417 3.537 3.960 -0.010 0.000 0.220 127 G HA3 -0.417 3.537 3.960 -0.010 0.000 0.220 127 G C 1.224 176.135 174.900 0.019 0.000 1.391 127 G CA 1.768 46.888 45.100 0.032 0.000 0.920 127 G HN 1.130 nan 8.290 nan 0.000 0.599 128 D N 0.351 120.739 120.400 -0.019 0.000 2.087 128 D HA 0.518 5.152 4.640 -0.010 0.000 0.201 128 D C 2.208 178.504 176.300 -0.006 0.000 0.980 128 D CA 2.872 56.854 54.000 -0.030 0.000 0.849 128 D CB -0.429 40.325 40.800 -0.077 0.000 1.001 128 D HN 2.463 nan 8.370 nan 0.000 0.452 129 G N -2.029 106.742 108.800 -0.047 0.000 2.435 129 G HA2 0.359 4.313 3.960 -0.010 0.000 0.603 129 G HA3 0.359 4.313 3.960 -0.010 0.000 0.603 129 G C -0.864 174.033 174.900 -0.005 0.000 1.496 129 G CA -0.585 44.560 45.100 0.075 0.000 0.896 129 G HN 0.442 nan 8.290 nan 0.000 0.657 130 F N 0.792 120.783 119.950 0.069 0.000 2.370 130 F HA 0.432 4.952 4.527 -0.011 0.000 0.324 130 F C 1.590 177.432 175.800 0.070 0.000 1.116 130 F CA -0.543 57.500 58.000 0.073 0.000 1.123 130 F CB 0.858 39.903 39.000 0.074 0.000 1.238 130 F HN 0.438 nan 8.300 nan 0.000 0.536 131 D N 0.683 121.226 120.400 0.238 0.000 2.097 131 D HA 0.071 4.705 4.640 -0.010 0.000 0.197 131 D C 0.432 176.825 176.300 0.154 0.000 0.984 131 D CA 1.263 55.360 54.000 0.162 0.000 0.826 131 D CB -0.023 40.867 40.800 0.150 0.000 0.973 131 D HN 0.407 nan 8.370 nan 0.000 0.460 132 A N -0.077 122.844 122.820 0.169 0.000 2.475 132 A HA 0.599 4.913 4.320 -0.010 0.000 0.301 132 A C -1.125 176.505 177.584 0.078 0.000 1.059 132 A CA -0.533 51.562 52.037 0.097 0.000 0.710 132 A CB 2.188 21.201 19.000 0.023 0.000 1.288 132 A HN -0.082 nan 8.150 nan 0.000 0.408 133 V N 2.751 122.691 119.914 0.043 0.000 2.531 133 V HA 0.550 4.663 4.120 -0.010 0.000 0.301 133 V C -0.558 175.541 176.094 0.009 0.000 1.034 133 V CA -0.285 62.010 62.300 -0.007 0.000 0.865 133 V CB 1.438 33.256 31.823 -0.009 0.000 0.995 133 V HN 0.856 nan 8.190 nan 0.000 0.424 134 I N 1.822 122.393 120.570 0.002 0.000 2.509 134 I HA 0.736 4.900 4.170 -0.010 0.000 0.293 134 I C -0.459 175.702 176.117 0.073 0.000 1.020 134 I CA -0.343 60.981 61.300 0.041 0.000 1.088 134 I CB 1.888 39.899 38.000 0.020 0.000 1.267 134 I HN 0.594 nan 8.210 nan 0.000 0.430 135 C N 7.642 126.999 119.300 0.095 0.000 3.498 135 C HA 0.584 5.038 4.460 -0.010 0.000 0.218 135 C C -0.232 174.845 174.990 0.145 0.000 1.284 135 C CA -0.421 58.669 59.018 0.119 0.000 1.343 135 C CB -1.175 26.573 27.740 0.012 0.000 1.825 135 C HN 0.829 nan 8.230 nan 0.000 0.518 136 L N 2.161 123.476 121.223 0.152 0.000 2.376 136 L HA 0.776 5.109 4.340 -0.010 0.000 0.267 136 L C 1.421 178.327 176.870 0.061 0.000 1.035 136 L CA 0.224 55.144 54.840 0.134 0.000 0.800 136 L CB 0.733 42.881 42.059 0.147 0.000 1.290 136 L HN 0.586 nan 8.230 nan 0.000 0.462 137 G N 0.828 109.611 108.800 -0.029 0.000 2.141 137 G HA2 -0.323 3.631 3.960 -0.010 0.000 0.242 137 G HA3 -0.323 3.631 3.960 -0.010 0.000 0.242 137 G C 0.490 175.546 174.900 0.259 0.000 0.982 137 G CA 0.444 45.540 45.100 -0.006 0.000 0.662 137 G HN 0.849 nan 8.290 nan 0.000 0.527 138 N N -1.233 117.647 118.700 0.299 0.000 2.782 138 N HA -0.206 4.528 4.740 -0.010 0.000 0.251 138 N C 1.350 176.936 175.510 0.127 0.000 1.101 138 N CA 2.033 55.237 53.050 0.257 0.000 0.764 138 N CB -1.402 37.253 38.487 0.281 0.000 1.122 138 N HN 0.658 nan 8.380 nan 0.000 0.561 139 S N -0.854 114.934 115.700 0.147 0.000 2.382 139 S HA -0.044 4.420 4.470 -0.010 0.000 0.228 139 S C 1.305 176.112 174.600 0.345 0.000 1.027 139 S CA 1.032 59.325 58.200 0.155 0.000 0.991 139 S CB -0.307 63.139 63.200 0.411 0.000 0.823 139 S HN 0.504 nan 8.310 nan 0.000 0.469 140 F N 2.437 122.480 119.950 0.154 0.000 2.293 140 F HA -0.005 4.516 4.527 -0.011 0.000 0.300 140 F C 2.185 178.112 175.800 0.211 0.000 1.086 140 F CA 0.697 58.740 58.000 0.072 0.000 1.375 140 F CB -0.420 38.479 39.000 -0.168 0.000 1.045 140 F HN 0.184 nan 8.300 nan 0.000 0.516 141 A N -1.152 121.859 122.820 0.318 0.000 2.121 141 A HA -0.176 4.137 4.320 -0.010 0.000 0.218 141 A C 1.770 179.556 177.584 0.337 0.000 1.154 141 A CA 1.440 53.712 52.037 0.393 0.000 0.679 141 A CB -1.321 18.010 19.000 0.552 0.000 0.795 141 A HN 0.655 nan 8.150 nan 0.000 0.458 142 H N -1.887 117.352 119.070 0.283 0.000 2.457 142 H HA 0.010 4.560 4.556 -0.010 0.000 0.294 142 H C 0.393 175.756 175.328 0.058 0.000 1.064 142 H CA 0.189 56.319 56.048 0.137 0.000 1.330 142 H CB 0.067 29.928 29.762 0.165 0.000 1.395 142 H HN 0.410 nan 8.280 nan 0.000 0.541 143 L N 3.743 125.059 121.223 0.155 0.000 2.385 143 L HA 0.184 4.518 4.340 -0.010 0.000 0.281 143 L C -2.174 174.764 176.870 0.113 0.000 1.106 143 L CA -1.997 52.877 54.840 0.057 0.000 0.856 143 L CB 0.496 42.503 42.059 -0.088 0.000 1.186 143 L HN -0.100 nan 8.230 nan 0.000 0.453 144 P HA 0.178 nan 4.420 nan 0.000 0.289 144 P C -1.277 176.064 177.300 0.068 0.000 1.299 144 P CA -0.351 62.822 63.100 0.122 0.000 0.766 144 P CB 0.821 32.540 31.700 0.032 0.000 1.226 145 D N -1.400 118.981 120.400 -0.031 0.000 2.513 145 D HA 0.213 4.846 4.640 -0.010 0.000 0.295 145 D C 0.461 176.749 176.300 -0.020 0.000 1.202 145 D CA -0.346 53.552 54.000 -0.171 0.000 0.849 145 D CB -0.256 40.304 40.800 -0.400 0.000 1.116 145 D HN -0.036 nan 8.370 nan 0.000 0.502 146 S N 1.135 116.836 115.700 0.000 0.000 2.481 146 S HA -0.067 4.396 4.470 -0.010 0.000 0.231 146 S C 1.880 176.496 174.600 0.027 0.000 0.996 146 S CA 0.302 58.526 58.200 0.040 0.000 0.942 146 S CB 0.135 63.348 63.200 0.023 0.000 0.768 146 S HN 0.373 nan 8.310 nan 0.000 0.520 147 K N 0.736 121.133 120.400 -0.005 0.000 2.057 147 K HA 0.005 4.319 4.320 -0.010 0.000 0.206 147 K C 1.807 178.406 176.600 -0.001 0.000 1.050 147 K CA 1.094 57.375 56.287 -0.010 0.000 0.935 147 K CB -0.663 31.820 32.500 -0.029 0.000 0.715 147 K HN 0.493 nan 8.250 nan 0.000 0.439 148 G N 1.996 110.798 108.800 0.004 0.000 2.195 148 G HA2 -0.195 3.759 3.960 -0.010 0.000 0.224 148 G HA3 -0.195 3.759 3.960 -0.010 0.000 0.224 148 G C 0.118 175.021 174.900 0.005 0.000 0.990 148 G CA 0.503 45.618 45.100 0.025 0.000 0.639 148 G HN 0.456 nan 8.290 nan 0.000 0.514 149 D N -0.298 120.086 120.400 -0.028 0.000 2.599 149 D HA 0.232 4.866 4.640 -0.010 0.000 0.249 149 D C 1.207 177.473 176.300 -0.057 0.000 1.313 149 D CA 0.418 54.403 54.000 -0.025 0.000 0.815 149 D CB -0.201 40.592 40.800 -0.013 0.000 1.077 149 D HN 0.268 nan 8.370 nan 0.000 0.492 150 Q N 0.147 119.858 119.800 -0.148 0.000 2.264 150 Q HA -0.295 4.038 4.340 -0.010 0.000 0.207 150 Q C 1.674 177.605 176.000 -0.115 0.000 0.702 150 Q CA 1.550 57.203 55.803 -0.249 0.000 1.411 150 Q CB -2.408 26.276 28.738 -0.091 0.000 1.717 150 Q HN 0.585 nan 8.270 nan 0.000 0.683 151 S N -0.204 115.457 115.700 -0.064 0.000 2.380 151 S HA -0.239 4.225 4.470 -0.010 0.000 0.229 151 S C 1.626 176.236 174.600 0.017 0.000 1.043 151 S CA 1.593 59.786 58.200 -0.012 0.000 1.038 151 S CB -0.252 62.942 63.200 -0.010 0.000 0.872 151 S HN 0.519 nan 8.310 nan 0.000 0.456 152 E N 0.698 120.891 120.200 -0.011 0.000 2.118 152 E HA -0.204 4.139 4.350 -0.010 0.000 0.195 152 E C 2.030 178.742 176.600 0.186 0.000 0.992 152 E CA 1.477 57.910 56.400 0.054 0.000 0.804 152 E CB -0.220 29.486 29.700 0.009 0.000 0.741 152 E HN 0.813 nan 8.360 nan 0.000 0.458 153 H N -0.746 118.348 119.070 0.041 0.000 2.389 153 H HA -0.002 4.548 4.556 -0.011 0.000 0.299 153 H C 2.315 177.725 175.328 0.138 0.000 1.081 153 H CA 0.684 56.818 56.048 0.143 0.000 1.345 153 H CB 0.193 30.032 29.762 0.129 0.000 1.393 153 H HN 0.040 nan 8.280 nan 0.000 0.520 154 R N 0.347 120.950 120.500 0.172 0.000 2.081 154 R HA -0.122 4.212 4.340 -0.010 0.000 0.235 154 R C 2.274 178.597 176.300 0.038 0.000 1.131 154 R CA 1.000 57.133 56.100 0.055 0.000 0.960 154 R CB -0.280 30.034 30.300 0.024 0.000 0.856 154 R HN 0.165 nan 8.270 nan 0.000 0.436 155 L N 0.941 122.208 121.223 0.074 0.000 2.056 155 L HA -0.055 4.278 4.340 -0.010 0.000 0.207 155 L C 2.250 179.176 176.870 0.095 0.000 1.078 155 L CA 1.831 56.712 54.840 0.067 0.000 0.749 155 L CB -0.666 41.440 42.059 0.078 0.000 0.901 155 L HN 0.135 nan 8.230 nan 0.000 0.433 156 A N -0.429 122.496 122.820 0.175 0.000 1.877 156 A HA -0.171 4.142 4.320 -0.010 0.000 0.216 156 A C 2.249 179.869 177.584 0.059 0.000 1.186 156 A CA 2.130 54.316 52.037 0.248 0.000 0.620 156 A CB -0.870 18.395 19.000 0.442 0.000 0.822 156 A HN 0.503 nan 8.150 nan 0.000 0.443 157 L N -0.869 120.320 121.223 -0.056 0.000 2.072 157 L HA -0.129 4.204 4.340 -0.010 0.000 0.205 157 L C 2.601 179.298 176.870 -0.289 0.000 1.079 157 L CA 1.672 56.325 54.840 -0.311 0.000 0.752 157 L CB -0.482 41.311 42.059 -0.444 0.000 0.906 157 L HN 0.485 nan 8.230 nan 0.000 0.436 158 K N 0.461 120.752 120.400 -0.182 0.000 2.074 158 K HA -0.218 4.096 4.320 -0.010 0.000 0.209 158 K C 1.928 178.452 176.600 -0.127 0.000 1.048 158 K CA 1.726 57.916 56.287 -0.162 0.000 0.926 158 K CB 0.011 32.465 32.500 -0.078 0.000 0.713 158 K HN 0.283 nan 8.250 nan 0.000 0.444 159 N N 0.808 119.473 118.700 -0.058 0.000 2.135 159 N HA -0.093 4.641 4.740 -0.010 0.000 0.186 159 N C 1.944 177.432 175.510 -0.037 0.000 1.027 159 N CA 1.303 54.348 53.050 -0.008 0.000 0.849 159 N CB -0.154 38.375 38.487 0.071 0.000 1.002 159 N HN 0.256 nan 8.380 nan 0.000 0.425 160 I N 1.183 121.696 120.570 -0.096 0.000 2.286 160 I HA -0.231 3.933 4.170 -0.010 0.000 0.248 160 I C 2.252 178.266 176.117 -0.171 0.000 1.115 160 I CA 0.874 62.088 61.300 -0.143 0.000 1.392 160 I CB -0.202 37.620 38.000 -0.295 0.000 1.065 160 I HN 0.068 nan 8.210 nan 0.000 0.418 161 A N 0.521 123.161 122.820 -0.301 0.000 1.874 161 A HA -0.141 4.173 4.320 -0.010 0.000 0.214 161 A C 2.169 179.683 177.584 -0.118 0.000 1.189 161 A CA 1.400 53.192 52.037 -0.408 0.000 0.615 161 A CB -0.703 17.674 19.000 -1.039 0.000 0.830 161 A HN 0.477 nan 8.150 nan 0.000 0.443 162 S N -1.749 113.898 115.700 -0.088 0.000 2.981 162 S HA 0.168 4.632 4.470 -0.010 0.000 0.235 162 S C 0.773 175.412 174.600 0.065 0.000 0.983 162 S CA 1.009 59.216 58.200 0.012 0.000 1.051 162 S CB -0.180 63.022 63.200 0.005 0.000 0.814 162 S HN 0.349 nan 8.310 nan 0.000 0.518 163 M N 0.607 120.256 119.600 0.081 0.000 2.289 163 M HA 0.441 4.915 4.480 -0.010 0.000 0.335 163 M C -0.750 175.689 176.300 0.231 0.000 0.961 163 M CA 0.023 55.410 55.300 0.145 0.000 1.018 163 M CB 1.262 33.901 32.600 0.064 0.000 1.678 163 M HN 0.136 nan 8.290 nan 0.000 0.589 164 V N 2.892 122.924 119.914 0.196 0.000 2.394 164 V HA 0.451 4.565 4.120 -0.010 0.000 0.282 164 V C 0.129 176.338 176.094 0.192 0.000 1.031 164 V CA -0.896 61.540 62.300 0.226 0.000 0.881 164 V CB 1.235 33.205 31.823 0.244 0.000 0.982 164 V HN 0.435 nan 8.190 nan 0.000 0.451 165 R N 4.632 125.235 120.500 0.171 0.000 2.594 165 R HA 0.343 4.676 4.340 -0.010 0.000 0.272 165 R C -2.671 173.684 176.300 0.091 0.000 1.074 165 R CA -1.434 54.732 56.100 0.110 0.000 1.105 165 R CB -0.230 30.116 30.300 0.076 0.000 1.008 165 R HN 0.344 nan 8.270 nan 0.000 0.472 166 P HA -0.043 nan 4.420 nan 0.000 0.264 166 P C 0.409 177.729 177.300 0.034 0.000 1.179 166 P CA 1.615 64.744 63.100 0.049 0.000 0.763 166 P CB 0.570 32.293 31.700 0.039 0.000 0.806 167 G N 1.594 110.402 108.800 0.014 0.000 2.168 167 G HA2 -0.169 3.785 3.960 -0.010 0.000 0.263 167 G HA3 -0.169 3.785 3.960 -0.010 0.000 0.263 167 G C 0.602 175.512 174.900 0.017 0.000 0.977 167 G CA -0.111 44.992 45.100 0.006 0.000 0.659 167 G HN 0.892 nan 8.290 nan 0.000 0.533 168 G N -1.134 107.686 108.800 0.033 0.000 2.477 168 G HA2 0.701 4.655 3.960 -0.010 0.000 0.304 168 G HA3 0.701 4.655 3.960 -0.010 0.000 0.304 168 G C -0.350 174.574 174.900 0.041 0.000 1.175 168 G CA -0.468 44.667 45.100 0.059 0.000 0.907 168 G HN 0.717 nan 8.290 nan 0.000 0.509 169 L N -0.367 120.892 121.223 0.060 0.000 2.352 169 L HA 0.811 5.145 4.340 -0.010 0.000 0.269 169 L C -0.784 176.142 176.870 0.094 0.000 1.034 169 L CA -1.000 53.872 54.840 0.054 0.000 0.806 169 L CB 1.822 43.905 42.059 0.039 0.000 1.244 169 L HN 0.389 nan 8.230 nan 0.000 0.447 170 L N 3.814 125.103 121.223 0.110 0.000 2.555 170 L HA 0.488 4.821 4.340 -0.010 0.000 0.264 170 L C -1.504 175.457 176.870 0.151 0.000 0.972 170 L CA -0.226 54.702 54.840 0.146 0.000 0.876 170 L CB 1.682 43.900 42.059 0.265 0.000 1.216 170 L HN 0.250 nan 8.230 nan 0.000 0.415 171 V N 6.528 126.523 119.914 0.136 0.000 2.270 171 V HA 0.437 4.551 4.120 -0.010 0.000 0.263 171 V C 0.141 176.350 176.094 0.192 0.000 1.066 171 V CA -0.236 62.188 62.300 0.206 0.000 0.857 171 V CB 0.874 32.830 31.823 0.222 0.000 1.099 171 V HN 0.696 nan 8.190 nan 0.000 0.476 172 I N 5.302 125.982 120.570 0.182 0.000 2.382 172 I HA 0.529 4.692 4.170 -0.010 0.000 0.286 172 I C -0.602 175.590 176.117 0.125 0.000 1.002 172 I CA -0.258 61.108 61.300 0.110 0.000 1.135 172 I CB 1.386 39.382 38.000 -0.006 0.000 1.288 172 I HN 0.740 nan 8.210 nan 0.000 0.448 173 D N 5.793 126.250 120.400 0.095 0.000 2.467 173 D HA 0.541 5.175 4.640 -0.010 0.000 0.245 173 D C -1.200 175.061 176.300 -0.066 0.000 1.038 173 D CA -0.250 53.752 54.000 0.002 0.000 1.038 173 D CB 1.535 42.412 40.800 0.129 0.000 1.278 173 D HN 0.632 nan 8.370 nan 0.000 0.564 174 H N -3.125 115.901 119.070 -0.073 0.000 3.123 174 H HA 0.450 5.000 4.556 -0.011 0.000 0.346 174 H C -0.513 174.658 175.328 -0.261 0.000 1.138 174 H CA -0.901 55.059 56.048 -0.146 0.000 1.273 174 H CB 0.634 30.162 29.762 -0.390 0.000 1.926 174 H HN 0.294 nan 8.280 nan 0.000 0.524 175 R N 0.908 121.204 120.500 -0.340 0.000 2.924 175 R HA -0.006 4.328 4.340 -0.010 0.000 0.272 175 R C -0.053 175.831 176.300 -0.694 0.000 1.012 175 R CA -0.070 55.472 56.100 -0.929 0.000 1.171 175 R CB 0.172 29.762 30.300 -1.182 0.000 1.086 175 R HN 0.667 nan 8.270 nan 0.000 0.489 176 N N 1.094 119.345 118.700 -0.748 0.000 2.482 176 N HA -0.010 4.724 4.740 -0.010 0.000 0.242 176 N C -0.352 174.982 175.510 -0.294 0.000 1.100 176 N CA 0.243 53.055 53.050 -0.397 0.000 0.946 176 N CB 0.223 38.373 38.487 -0.561 0.000 1.227 176 N HN 0.403 nan 8.380 nan 0.000 0.508 177 Y N 1.280 121.628 120.300 0.080 0.000 2.448 177 Y HA 0.071 4.615 4.550 -0.011 0.000 0.289 177 Y C 1.375 177.311 175.900 0.061 0.000 1.114 177 Y CA 0.209 58.327 58.100 0.030 0.000 1.235 177 Y CB 0.103 38.556 38.460 -0.012 0.000 1.045 177 Y HN 0.475 nan 8.280 nan 0.000 0.554 178 D N -0.855 119.693 120.400 0.246 0.000 2.133 178 D HA -0.270 4.364 4.640 -0.010 0.000 0.195 178 D C 1.760 178.156 176.300 0.159 0.000 0.997 178 D CA 1.744 55.858 54.000 0.190 0.000 0.840 178 D CB -0.434 40.493 40.800 0.213 0.000 0.947 178 D HN 0.433 nan 8.370 nan 0.000 0.452 179 Y N 0.630 120.949 120.300 0.032 0.000 2.243 179 Y HA 0.037 4.581 4.550 -0.011 0.000 0.293 179 Y C 1.858 177.741 175.900 -0.028 0.000 1.124 179 Y CA 0.919 59.007 58.100 -0.020 0.000 1.159 179 Y CB -0.098 38.312 38.460 -0.083 0.000 1.008 179 Y HN -0.075 nan 8.280 nan 0.000 0.527 180 I N -0.005 120.605 120.570 0.066 0.000 2.179 180 I HA -0.324 3.840 4.170 -0.010 0.000 0.242 180 I C 2.291 178.359 176.117 -0.080 0.000 1.088 180 I CA 1.299 62.584 61.300 -0.025 0.000 1.357 180 I CB -0.505 37.565 38.000 0.116 0.000 1.051 180 I HN 0.273 nan 8.210 nan 0.000 0.409 181 L N -0.100 121.119 121.223 -0.007 0.000 1.990 181 L HA -0.277 4.057 4.340 -0.010 0.000 0.213 181 L C 2.789 179.604 176.870 -0.091 0.000 1.072 181 L CA 1.672 56.489 54.840 -0.039 0.000 0.755 181 L CB -0.791 41.261 42.059 -0.012 0.000 0.889 181 L HN 0.276 nan 8.230 nan 0.000 0.432 182 S N -0.234 115.397 115.700 -0.115 0.000 2.365 182 S HA -0.234 4.229 4.470 -0.010 0.000 0.221 182 S C 1.990 176.465 174.600 -0.209 0.000 1.037 182 S CA 2.385 60.498 58.200 -0.145 0.000 1.060 182 S CB -0.416 62.698 63.200 -0.144 0.000 0.974 182 S HN 0.646 nan 8.310 nan 0.000 0.427 183 T N -1.888 112.442 114.554 -0.372 0.000 3.113 183 T HA 0.278 4.621 4.350 -0.010 0.000 0.263 183 T C 1.693 176.260 174.700 -0.222 0.000 1.143 183 T CA 1.315 63.201 62.100 -0.357 0.000 1.090 183 T CB -0.720 67.771 68.868 -0.628 0.000 0.922 183 T HN 0.977 nan 8.240 nan 0.000 0.521 184 G N 0.412 109.105 108.800 -0.177 0.000 2.343 184 G HA2 -0.326 3.627 3.960 -0.010 0.000 0.264 184 G HA3 -0.326 3.627 3.960 -0.010 0.000 0.264 184 G C 0.334 175.175 174.900 -0.099 0.000 0.989 184 G CA 0.373 45.405 45.100 -0.114 0.000 0.627 184 G HN 0.748 nan 8.290 nan 0.000 0.549 185 C N 1.747 120.976 119.300 -0.118 0.000 2.298 185 C HA 0.806 5.259 4.460 -0.010 0.000 0.323 185 C C 0.879 175.844 174.990 -0.042 0.000 1.284 185 C CA -0.344 58.630 59.018 -0.074 0.000 1.577 185 C CB 0.560 28.265 27.740 -0.057 0.000 2.249 185 C HN 0.950 nan 8.230 nan 0.000 0.497 186 A N 6.564 129.368 122.820 -0.027 0.000 2.354 186 A HA 0.582 4.896 4.320 -0.010 0.000 0.281 186 A C -2.013 175.575 177.584 0.005 0.000 1.174 186 A CA -0.956 51.080 52.037 -0.001 0.000 0.828 186 A CB -0.100 18.874 19.000 -0.043 0.000 1.099 186 A HN 0.748 nan 8.150 nan 0.000 0.516 187 P HA 0.038 nan 4.420 nan 0.000 0.253 187 P C -2.528 174.763 177.300 -0.015 0.000 1.159 187 P CA -0.282 62.824 63.100 0.009 0.000 0.779 187 P CB -0.304 31.365 31.700 -0.051 0.000 0.745 188 P HA 0.170 nan 4.420 nan 0.000 0.281 188 P C 0.459 177.781 177.300 0.036 0.000 1.286 188 P CA 0.324 63.429 63.100 0.010 0.000 0.772 188 P CB 0.410 32.109 31.700 -0.003 0.000 0.862 189 G N 1.665 110.507 108.800 0.070 0.000 2.422 189 G HA2 -0.035 3.919 3.960 -0.010 0.000 0.290 189 G HA3 -0.035 3.919 3.960 -0.010 0.000 0.290 189 G C 0.149 175.082 174.900 0.055 0.000 1.059 189 G CA 0.028 45.179 45.100 0.085 0.000 1.242 189 G HN 0.871 nan 8.290 nan 0.000 0.520 190 K N -0.709 119.722 120.400 0.052 0.000 2.300 190 K HA 0.824 5.138 4.320 -0.010 0.000 0.264 190 K C 0.420 177.031 176.600 0.018 0.000 1.083 190 K CA 0.518 56.817 56.287 0.019 0.000 0.958 190 K CB -0.059 32.433 32.500 -0.013 0.000 1.318 190 K HN 1.988 nan 8.250 nan 0.000 0.448 191 N N 2.140 120.851 118.700 0.019 0.000 2.380 191 N HA 0.307 5.040 4.740 -0.010 0.000 0.292 191 N C 0.548 176.051 175.510 -0.013 0.000 1.302 191 N CA 0.740 53.803 53.050 0.021 0.000 1.007 191 N CB -0.234 38.273 38.487 0.033 0.000 1.408 191 N HN 0.840 nan 8.380 nan 0.000 0.487 192 I N -1.579 118.946 120.570 -0.075 0.000 4.887 192 I HA 0.239 4.403 4.170 -0.010 0.000 0.349 192 I C 0.227 176.226 176.117 -0.197 0.000 1.266 192 I CA 0.093 61.268 61.300 -0.207 0.000 1.376 192 I CB 0.749 38.436 38.000 -0.523 0.000 1.556 192 I HN 0.616 nan 8.210 nan 0.000 0.530 193 Y N -0.957 119.240 120.300 -0.173 0.000 2.524 193 Y HA 0.249 4.793 4.550 -0.010 0.000 0.276 193 Y C 0.906 176.741 175.900 -0.108 0.000 1.155 193 Y CA 0.185 58.133 58.100 -0.253 0.000 1.165 193 Y CB 0.863 39.085 38.460 -0.397 0.000 1.306 193 Y HN 0.083 nan 8.280 nan 0.000 0.522 194 Y N 0.519 120.885 120.300 0.111 0.000 3.320 194 Y HA 0.784 5.327 4.550 -0.010 0.000 0.276 194 Y C -0.882 175.058 175.900 0.065 0.000 2.015 194 Y CA -0.648 57.495 58.100 0.072 0.000 0.982 194 Y CB 0.924 39.413 38.460 0.047 0.000 1.555 194 Y HN -0.194 nan 8.280 nan 0.000 0.545 195 K N 0.861 121.294 120.400 0.054 0.000 3.310 195 K HA 0.388 4.702 4.320 -0.010 0.000 0.179 195 K C -0.683 175.947 176.600 0.050 0.000 1.298 195 K CA 0.670 56.988 56.287 0.053 0.000 0.711 195 K CB 0.406 32.933 32.500 0.044 0.000 1.083 195 K HN 1.005 nan 8.250 nan 0.000 0.493 201 D N 2.673 123.099 120.400 0.043 0.000 2.381 201 D HA 0.424 5.058 4.640 -0.010 0.000 0.235 201 D C -0.473 175.774 176.300 -0.088 0.000 1.068 201 D CA -0.238 53.756 54.000 -0.011 0.000 0.832 201 D CB 1.189 41.982 40.800 -0.011 0.000 1.101 201 D HN 0.422 nan 8.370 nan 0.000 0.515 202 I N 1.623 122.117 120.570 -0.126 0.000 2.321 202 I HA 0.192 4.356 4.170 -0.010 0.000 0.291 202 I C 0.129 176.128 176.117 -0.197 0.000 0.998 202 I CA -0.332 60.812 61.300 -0.259 0.000 1.227 202 I CB 1.389 39.219 38.000 -0.284 0.000 1.368 202 I HN 0.062 nan 8.210 nan 0.000 0.466 203 T N 4.438 118.858 114.554 -0.223 0.000 2.853 203 T HA 0.221 4.565 4.350 -0.010 0.000 0.317 203 T C 0.173 174.782 174.700 -0.152 0.000 1.059 203 T CA -0.448 61.561 62.100 -0.152 0.000 0.954 203 T CB 0.523 69.316 68.868 -0.125 0.000 0.994 203 T HN 0.492 nan 8.240 nan 0.000 0.479 204 T N 3.123 117.606 114.554 -0.119 0.000 2.884 204 T HA 0.338 4.682 4.350 -0.010 0.000 0.298 204 T C 0.292 174.949 174.700 -0.072 0.000 0.998 204 T CA -0.380 61.664 62.100 -0.093 0.000 1.124 204 T CB 0.556 69.379 68.868 -0.074 0.000 0.931 204 T HN 0.391 nan 8.240 nan 0.000 0.531 205 S N 2.332 117.997 115.700 -0.058 0.000 2.789 205 S HA 0.422 4.885 4.470 -0.010 0.000 0.286 205 S C -0.217 174.355 174.600 -0.046 0.000 1.153 205 S CA -0.762 57.407 58.200 -0.051 0.000 1.084 205 S CB 0.888 64.059 63.200 -0.049 0.000 1.036 205 S HN 0.508 nan 8.310 nan 0.000 0.484 206 V N 3.896 123.779 119.914 -0.052 0.000 2.539 206 V HA 0.541 4.654 4.120 -0.010 0.000 0.292 206 V C -0.266 175.797 176.094 -0.052 0.000 1.045 206 V CA -0.760 61.504 62.300 -0.061 0.000 0.945 206 V CB 1.416 33.199 31.823 -0.067 0.000 0.993 206 V HN 0.714 nan 8.190 nan 0.000 0.464 207 L N 4.478 125.671 121.223 -0.050 0.000 2.342 207 L HA 0.626 4.960 4.340 -0.010 0.000 0.276 207 L C 0.020 176.881 176.870 -0.016 0.000 0.997 207 L CA 0.297 55.123 54.840 -0.023 0.000 0.838 207 L CB 1.830 43.896 42.059 0.012 0.000 1.224 207 L HN 0.803 nan 8.230 nan 0.000 0.416 208 T N 3.530 118.066 114.554 -0.030 0.000 2.756 208 T HA 0.510 4.854 4.350 -0.010 0.000 0.290 208 T C -0.307 174.363 174.700 -0.049 0.000 0.985 208 T CA -0.535 61.544 62.100 -0.035 0.000 0.955 208 T CB 1.336 70.180 68.868 -0.040 0.000 0.930 208 T HN 0.246 nan 8.240 nan 0.000 0.451 209 V N 4.903 124.775 119.914 -0.071 0.000 2.311 209 V HA 0.323 4.436 4.120 -0.010 0.000 0.275 209 V C 0.205 176.248 176.094 -0.086 0.000 1.022 209 V CA -0.913 61.315 62.300 -0.120 0.000 0.830 209 V CB -0.058 31.604 31.823 -0.268 0.000 1.012 209 V HN 1.012 nan 8.190 nan 0.000 0.452 210 N N 4.301 122.962 118.700 -0.064 0.000 2.780 210 N HA -0.198 4.535 4.740 -0.010 0.000 0.247 210 N C 0.748 176.238 175.510 -0.033 0.000 1.076 210 N CA 1.009 54.031 53.050 -0.046 0.000 0.688 210 N CB -1.255 37.204 38.487 -0.046 0.000 0.957 210 N HN 0.992 nan 8.380 nan 0.000 0.551 211 N N -1.120 117.560 118.700 -0.033 0.000 2.900 211 N HA -0.251 4.482 4.740 -0.010 0.000 0.240 211 N C -0.355 175.143 175.510 -0.021 0.000 0.953 211 N CA 2.094 55.129 53.050 -0.025 0.000 0.950 211 N CB -0.385 38.091 38.487 -0.018 0.000 1.102 211 N HN 0.706 nan 8.380 nan 0.000 0.593 212 K N 0.445 120.832 120.400 -0.022 0.000 2.293 212 K HA 0.643 4.957 4.320 -0.010 0.000 0.267 212 K C -0.212 176.375 176.600 -0.022 0.000 1.010 212 K CA -0.062 56.218 56.287 -0.011 0.000 0.875 212 K CB 0.720 33.225 32.500 0.008 0.000 1.106 212 K HN 0.258 nan 8.250 nan 0.000 0.450 213 A N 3.332 126.120 122.820 -0.052 0.000 2.598 213 A HA -0.096 4.217 4.320 -0.010 0.000 0.239 213 A C 0.237 177.729 177.584 -0.153 0.000 1.032 213 A CA 0.692 52.660 52.037 -0.114 0.000 0.760 213 A CB -0.073 18.830 19.000 -0.161 0.000 0.946 213 A HN 1.035 nan 8.150 nan 0.000 0.512 214 H N 1.148 120.048 119.070 -0.284 0.000 3.400 214 H HA 0.528 5.078 4.556 -0.010 0.000 0.251 214 H C -0.051 175.062 175.328 -0.358 0.000 1.040 214 H CA 0.700 56.568 56.048 -0.299 0.000 1.175 214 H CB 0.348 30.029 29.762 -0.136 0.000 1.487 214 H HN 0.716 nan 8.280 nan 0.000 0.505 215 M N 0.559 119.964 119.600 -0.326 0.000 2.660 215 M HA 0.367 4.841 4.480 -0.010 0.000 0.281 215 M C -2.204 173.981 176.300 -0.192 0.000 1.131 215 M CA -0.720 54.394 55.300 -0.309 0.000 0.858 215 M CB 1.641 34.114 32.600 -0.212 0.000 1.732 215 M HN -0.144 nan 8.290 nan 0.000 0.516 216 V N 2.057 121.890 119.914 -0.134 0.000 2.577 216 V HA 0.680 4.794 4.120 -0.010 0.000 0.303 216 V C -0.616 175.536 176.094 0.096 0.000 1.042 216 V CA -0.360 61.918 62.300 -0.036 0.000 0.872 216 V CB 2.258 34.044 31.823 -0.061 0.000 0.998 216 V HN 0.928 nan 8.190 nan 0.000 0.423 217 T N 6.180 120.766 114.554 0.055 0.000 2.841 217 T HA 0.706 5.049 4.350 -0.010 0.000 0.283 217 T C -0.703 174.010 174.700 0.022 0.000 1.000 217 T CA -0.410 61.726 62.100 0.061 0.000 0.977 217 T CB 1.240 70.103 68.868 -0.009 0.000 0.979 217 T HN 0.381 nan 8.240 nan 0.000 0.446 218 L N 2.837 124.076 121.223 0.026 0.000 2.356 218 L HA 0.512 4.846 4.340 -0.010 0.000 0.277 218 L C -0.501 176.142 176.870 -0.377 0.000 0.996 218 L CA -0.928 53.779 54.840 -0.223 0.000 0.822 218 L CB 1.639 43.520 42.059 -0.297 0.000 1.256 218 L HN 0.518 nan 8.230 nan 0.000 0.413 219 D N 3.104 123.262 120.400 -0.403 0.000 2.412 219 D HA 0.278 4.912 4.640 -0.010 0.000 0.224 219 D C -0.851 175.183 176.300 -0.444 0.000 1.093 219 D CA -0.179 53.626 54.000 -0.326 0.000 0.850 219 D CB 1.281 41.975 40.800 -0.177 0.000 1.046 219 D HN 0.218 nan 8.370 nan 0.000 0.507 220 Y N 0.845 120.833 120.300 -0.520 0.000 2.308 220 Y HA 0.271 4.815 4.550 -0.010 0.000 0.329 220 Y C 1.244 177.008 175.900 -0.227 0.000 1.111 220 Y CA -0.224 57.594 58.100 -0.469 0.000 1.179 220 Y CB 1.292 39.207 38.460 -0.909 0.000 1.201 220 Y HN 0.028 nan 8.280 nan 0.000 0.483 221 T N 2.652 117.239 114.554 0.054 0.000 2.924 221 T HA 0.799 5.143 4.350 -0.010 0.000 0.291 221 T C -1.148 173.623 174.700 0.118 0.000 1.045 221 T CA -0.725 61.421 62.100 0.077 0.000 1.015 221 T CB 1.780 70.666 68.868 0.030 0.000 1.103 221 T HN 0.348 nan 8.240 nan 0.000 0.496 222 V N 0.984 120.965 119.914 0.112 0.000 2.950 222 V HA 0.723 4.837 4.120 -0.010 0.000 0.295 222 V C -0.082 176.061 176.094 0.082 0.000 1.297 222 V CA -0.928 61.435 62.300 0.106 0.000 0.962 222 V CB 1.304 33.208 31.823 0.134 0.000 1.081 222 V HN 1.121 nan 8.190 nan 0.000 0.432 236 S N 0.375 116.119 115.700 0.074 0.000 2.537 236 S HA 0.667 5.131 4.470 -0.010 0.000 0.270 236 S C -0.809 173.868 174.600 0.128 0.000 1.142 236 S CA -0.216 58.042 58.200 0.097 0.000 0.870 236 S CB 2.718 65.982 63.200 0.106 0.000 1.112 236 S HN 0.954 nan 8.310 nan 0.000 0.466 237 K N 0.573 121.063 120.400 0.151 0.000 2.507 237 K HA 0.833 5.147 4.320 -0.010 0.000 0.284 237 K C -1.625 175.147 176.600 0.286 0.000 1.038 237 K CA -0.994 55.404 56.287 0.186 0.000 0.903 237 K CB 1.261 33.803 32.500 0.071 0.000 1.531 237 K HN 0.546 nan 8.250 nan 0.000 0.430 238 F N -1.503 118.520 119.950 0.121 0.000 2.711 238 F HA 0.709 5.231 4.527 -0.010 0.000 0.313 238 F C -1.585 174.314 175.800 0.164 0.000 1.141 238 F CA -1.050 57.012 58.000 0.103 0.000 0.941 238 F CB 1.450 40.520 39.000 0.115 0.000 1.349 238 F HN 0.830 nan 8.300 nan 0.000 0.464 239 R N 1.640 122.209 120.500 0.114 0.000 2.774 239 R HA 0.917 5.251 4.340 -0.010 0.000 0.272 239 R C -2.429 173.949 176.300 0.130 0.000 1.000 239 R CA -1.038 55.075 56.100 0.021 0.000 0.906 239 R CB 2.309 32.593 30.300 -0.026 0.000 1.227 239 R HN 0.928 nan 8.270 nan 0.000 0.468 240 L N 0.296 121.597 121.223 0.130 0.000 2.409 240 L HA 0.604 4.938 4.340 -0.010 0.000 0.255 240 L C -0.939 175.872 176.870 -0.099 0.000 1.027 240 L CA -0.852 54.003 54.840 0.025 0.000 0.834 240 L CB 3.123 45.267 42.059 0.143 0.000 1.426 240 L HN 0.823 nan 8.230 nan 0.000 0.411 241 S N -0.188 115.313 115.700 -0.331 0.000 2.548 241 S HA 0.782 5.246 4.470 -0.010 0.000 0.286 241 S C -1.706 172.632 174.600 -0.436 0.000 1.098 241 S CA -0.485 57.572 58.200 -0.238 0.000 0.930 241 S CB 1.688 64.821 63.200 -0.112 0.000 1.070 241 S HN 0.322 nan 8.310 nan 0.000 0.480 242 Y N 0.181 120.522 120.300 0.068 0.000 2.605 242 Y HA 0.522 5.066 4.550 -0.010 0.000 0.343 242 Y C -0.853 174.985 175.900 -0.103 0.000 1.036 242 Y CA -1.220 56.927 58.100 0.078 0.000 1.065 242 Y CB 0.781 39.320 38.460 0.132 0.000 1.288 242 Y HN 0.694 nan 8.280 nan 0.000 0.481 243 Y N 5.020 125.288 120.300 -0.053 0.000 2.341 243 Y HA 0.436 4.980 4.550 -0.011 0.000 0.340 243 Y C -2.494 173.067 175.900 -0.565 0.000 0.997 243 Y CA -3.117 54.819 58.100 -0.272 0.000 1.149 243 Y CB 1.397 39.733 38.460 -0.206 0.000 1.171 243 Y HN 0.244 nan 8.280 nan 0.000 0.494 244 P HA 0.027 nan 4.420 nan 0.000 0.271 244 P C -0.890 176.120 177.300 -0.484 0.000 1.380 244 P CA 0.444 62.846 63.100 -1.163 0.000 0.992 244 P CB 0.033 31.286 31.700 -0.745 0.000 1.230 245 H N 2.099 121.161 119.070 -0.014 0.000 2.646 245 H HA 0.131 4.681 4.556 -0.011 0.000 0.325 245 H C 0.260 175.643 175.328 0.092 0.000 1.075 245 H CA 0.015 56.155 56.048 0.153 0.000 1.421 245 H CB 0.856 30.578 29.762 -0.067 0.000 1.461 245 H HN 0.398 nan 8.280 nan 0.000 0.525 246 C N 5.089 124.540 119.300 0.252 0.000 2.347 246 C HA -0.033 4.420 4.460 -0.010 0.000 0.353 246 C C 2.206 177.301 174.990 0.176 0.000 1.273 246 C CA -0.718 58.413 59.018 0.190 0.000 1.861 246 C CB -0.301 27.537 27.740 0.164 0.000 2.420 246 C HN 0.798 nan 8.230 nan 0.000 0.542 247 L N 4.954 126.250 121.223 0.122 0.000 2.137 247 L HA -0.171 4.163 4.340 -0.010 0.000 0.213 247 L C 2.262 179.199 176.870 0.112 0.000 1.085 247 L CA 2.668 57.530 54.840 0.037 0.000 0.760 247 L CB -0.661 41.043 42.059 -0.591 0.000 0.893 247 L HN 0.802 nan 8.230 nan 0.000 0.434 248 A N -1.650 121.228 122.820 0.097 0.000 1.854 248 A HA -0.182 4.132 4.320 -0.010 0.000 0.214 248 A C 2.504 180.182 177.584 0.157 0.000 1.192 248 A CA 1.748 53.851 52.037 0.111 0.000 0.611 248 A CB -1.144 17.910 19.000 0.089 0.000 0.832 248 A HN 0.515 nan 8.150 nan 0.000 0.442 249 S N -1.814 113.996 115.700 0.184 0.000 2.406 249 S HA -0.101 4.363 4.470 -0.010 0.000 0.228 249 S C 1.730 176.462 174.600 0.220 0.000 1.020 249 S CA 1.277 59.594 58.200 0.196 0.000 0.965 249 S CB -0.527 62.810 63.200 0.229 0.000 0.798 249 S HN 0.469 nan 8.310 nan 0.000 0.488 250 F N 2.322 122.338 119.950 0.109 0.000 2.146 250 F HA -0.024 4.496 4.527 -0.011 0.000 0.298 250 F C 2.418 178.237 175.800 0.032 0.000 1.096 250 F CA 1.873 59.879 58.000 0.010 0.000 1.275 250 F CB -1.005 37.954 39.000 -0.069 0.000 1.008 250 F HN 0.170 nan 8.300 nan 0.000 0.480 251 T N 0.534 115.242 114.554 0.257 0.000 2.622 251 T HA -0.282 4.062 4.350 -0.010 0.000 0.266 251 T C 1.787 176.501 174.700 0.022 0.000 1.047 251 T CA 1.913 64.150 62.100 0.228 0.000 1.159 251 T CB -0.595 68.503 68.868 0.383 0.000 0.863 251 T HN 0.592 nan 8.240 nan 0.000 0.422 252 E N 0.730 120.962 120.200 0.053 0.000 2.267 252 E HA -0.131 4.213 4.350 -0.010 0.000 0.197 252 E C 2.119 178.685 176.600 -0.057 0.000 0.998 252 E CA 0.850 57.261 56.400 0.018 0.000 0.830 252 E CB -0.346 29.380 29.700 0.043 0.000 0.751 252 E HN 0.308 nan 8.360 nan 0.000 0.491 253 L N 0.705 121.848 121.223 -0.134 0.000 2.084 253 L HA -0.026 4.308 4.340 -0.010 0.000 0.202 253 L C 2.436 179.088 176.870 -0.363 0.000 1.074 253 L CA 1.089 55.795 54.840 -0.223 0.000 0.757 253 L CB -0.280 41.628 42.059 -0.252 0.000 0.918 253 L HN 0.180 nan 8.230 nan 0.000 0.444 254 V N -0.754 118.820 119.914 -0.567 0.000 2.626 254 V HA -0.268 3.845 4.120 -0.010 0.000 0.252 254 V C 2.255 178.195 176.094 -0.256 0.000 1.067 254 V CA 1.745 63.701 62.300 -0.573 0.000 1.081 254 V CB -0.167 31.226 31.823 -0.716 0.000 0.686 254 V HN 0.641 nan 8.190 nan 0.000 0.468 255 Q N 0.132 119.833 119.800 -0.165 0.000 2.096 255 Q HA -0.187 4.147 4.340 -0.010 0.000 0.197 255 Q C 2.114 178.138 176.000 0.041 0.000 0.964 255 Q CA 1.711 57.519 55.803 0.008 0.000 0.838 255 Q CB -0.213 28.527 28.738 0.003 0.000 0.906 255 Q HN 0.918 nan 8.270 nan 0.000 0.444 256 E N 0.732 120.912 120.200 -0.034 0.000 2.333 256 E HA -0.097 4.246 4.350 -0.010 0.000 0.198 256 E C 1.697 178.260 176.600 -0.062 0.000 1.007 256 E CA 0.837 57.222 56.400 -0.026 0.000 0.845 256 E CB -0.135 29.544 29.700 -0.034 0.000 0.766 256 E HN 0.244 nan 8.360 nan 0.000 0.507 257 A N 0.561 123.289 122.820 -0.154 0.000 2.066 257 A HA -0.007 4.307 4.320 -0.010 0.000 0.218 257 A C 1.490 178.890 177.584 -0.307 0.000 1.157 257 A CA 0.651 52.523 52.037 -0.276 0.000 0.670 257 A CB -0.442 18.284 19.000 -0.456 0.000 0.804 257 A HN 0.281 nan 8.150 nan 0.000 0.453 258 F N -1.243 118.657 119.950 -0.083 0.000 2.656 258 F HA 0.337 4.858 4.527 -0.010 0.000 0.291 258 F C 1.868 177.649 175.800 -0.032 0.000 1.122 258 F CA 0.628 58.596 58.000 -0.053 0.000 1.427 258 F CB 0.174 39.141 39.000 -0.055 0.000 1.125 258 F HN 0.346 nan 8.300 nan 0.000 0.583 259 G N -0.275 108.605 108.800 0.133 0.000 2.140 259 G HA2 0.055 4.009 3.960 -0.010 0.000 0.211 259 G HA3 0.055 4.009 3.960 -0.010 0.000 0.211 259 G C 1.187 176.134 174.900 0.078 0.000 1.013 259 G CA 0.201 45.349 45.100 0.079 0.000 0.705 259 G HN 1.084 nan 8.290 nan 0.000 0.508 260 G N -0.426 108.430 108.800 0.094 0.000 2.363 260 G HA2 -0.295 3.659 3.960 -0.010 0.000 0.238 260 G HA3 -0.295 3.659 3.960 -0.010 0.000 0.238 260 G C 0.709 175.634 174.900 0.041 0.000 1.062 260 G CA 0.755 45.892 45.100 0.062 0.000 0.629 260 G HN 1.405 nan 8.290 nan 0.000 0.514 261 R N 1.087 121.615 120.500 0.046 0.000 4.045 261 R HA 0.424 4.758 4.340 -0.010 0.000 0.174 261 R C 0.365 176.606 176.300 -0.098 0.000 1.805 261 R CA 0.601 56.701 56.100 0.000 0.000 1.368 261 R CB -1.190 29.125 30.300 0.026 0.000 1.362 261 R HN 1.016 nan 8.270 nan 0.000 0.777 262 C N -1.826 117.402 119.300 -0.121 0.000 3.283 262 C HA 0.196 4.650 4.460 -0.010 0.000 0.359 262 C C -0.404 174.521 174.990 -0.109 0.000 1.160 262 C CA -1.277 57.596 59.018 -0.242 0.000 1.232 262 C CB 1.792 29.186 27.740 -0.577 0.000 1.571 262 C HN 0.697 nan 8.230 nan 0.000 0.522 263 Q N 2.148 121.891 119.800 -0.096 0.000 2.553 263 Q HA 0.189 4.523 4.340 -0.010 0.000 0.221 263 Q C 0.043 176.071 176.000 0.047 0.000 1.219 263 Q CA 0.109 55.902 55.803 -0.016 0.000 0.955 263 Q CB 0.043 28.770 28.738 -0.019 0.000 1.399 263 Q HN 0.959 nan 8.270 nan 0.000 0.551 264 H N 1.558 120.604 119.070 -0.041 0.000 2.732 264 H HA 0.214 4.764 4.556 -0.010 0.000 0.351 264 H C -1.080 174.252 175.328 0.007 0.000 1.090 264 H CA 0.001 56.046 56.048 -0.005 0.000 1.431 264 H CB 1.123 30.898 29.762 0.021 0.000 1.447 264 H HN 0.493 nan 8.280 nan 0.000 0.582 265 S N 3.766 119.516 115.700 0.083 0.000 2.541 265 S HA 0.442 4.906 4.470 -0.010 0.000 0.271 265 S C -1.731 172.806 174.600 -0.106 0.000 1.133 265 S CA -0.743 57.396 58.200 -0.102 0.000 0.876 265 S CB 1.577 64.800 63.200 0.038 0.000 1.105 265 S HN 0.412 nan 8.310 nan 0.000 0.470 266 V N 5.238 125.046 119.914 -0.178 0.000 2.588 266 V HA 0.568 4.682 4.120 -0.010 0.000 0.304 266 V C -0.156 175.947 176.094 0.015 0.000 1.042 266 V CA -0.602 61.595 62.300 -0.173 0.000 0.877 266 V CB 1.490 33.102 31.823 -0.351 0.000 0.996 266 V HN 0.887 nan 8.190 nan 0.000 0.425 267 L N 2.875 124.124 121.223 0.044 0.000 2.793 267 L HA 1.008 5.342 4.340 -0.010 0.000 0.242 267 L C 0.569 177.487 176.870 0.080 0.000 1.315 267 L CA -0.794 54.093 54.840 0.080 0.000 1.263 267 L CB 1.312 43.376 42.059 0.008 0.000 2.076 267 L HN 0.766 nan 8.230 nan 0.000 0.575 268 G N -0.684 108.093 108.800 -0.039 0.000 2.880 268 G HA2 0.399 4.353 3.960 -0.010 0.000 0.303 268 G HA3 0.399 4.353 3.960 -0.010 0.000 0.303 268 G C -1.226 173.526 174.900 -0.247 0.000 2.853 268 G CA -0.438 44.554 45.100 -0.179 0.000 0.748 268 G HN 0.588 nan 8.290 nan 0.000 0.349 269 D N 0.632 120.728 120.400 -0.506 0.000 2.767 269 D HA -0.209 4.425 4.640 -0.010 0.000 0.239 269 D C 0.999 176.927 176.300 -0.621 0.000 1.103 269 D CA 1.619 55.195 54.000 -0.706 0.000 0.710 269 D CB -1.818 38.809 40.800 -0.288 0.000 1.084 269 D HN 1.006 nan 8.370 nan 0.000 0.435 270 F N -3.386 116.251 119.950 -0.520 0.000 2.794 270 F HA -0.339 4.181 4.527 -0.011 0.000 0.335 270 F C 0.924 176.542 175.800 -0.304 0.000 0.653 270 F CA 0.873 58.439 58.000 -0.724 0.000 1.266 270 F CB -1.175 37.558 39.000 -0.445 0.000 1.666 270 F HN 0.113 nan 8.300 nan 0.000 0.314 271 K N 0.712 121.095 120.400 -0.028 0.000 2.435 271 K HA 0.421 4.735 4.320 -0.010 0.000 0.251 271 K C -2.622 174.027 176.600 0.083 0.000 0.954 271 K CA -2.041 54.285 56.287 0.064 0.000 0.820 271 K CB 2.242 34.786 32.500 0.073 0.000 1.292 271 K HN -0.330 nan 8.250 nan 0.000 0.436 272 P HA -0.131 nan 4.420 nan 0.000 0.265 272 P C -1.294 176.093 177.300 0.144 0.000 1.187 272 P CA 0.303 63.468 63.100 0.108 0.000 0.766 272 P CB 0.304 32.049 31.700 0.075 0.000 0.820 273 Y N 3.120 123.432 120.300 0.020 0.000 2.377 273 Y HA 0.477 5.021 4.550 -0.010 0.000 0.339 273 Y C 0.108 176.012 175.900 0.006 0.000 1.011 273 Y CA -0.887 57.235 58.100 0.036 0.000 1.093 273 Y CB 1.486 39.993 38.460 0.079 0.000 1.201 273 Y HN 0.292 nan 8.280 nan 0.000 0.455 274 R N 7.492 127.594 120.500 -0.664 0.000 2.513 274 R HA 0.473 4.806 4.340 -0.010 0.000 0.301 274 R C -3.028 172.816 176.300 -0.761 0.000 0.968 274 R CA -2.143 53.660 56.100 -0.495 0.000 0.872 274 R CB 1.758 31.905 30.300 -0.255 0.000 1.177 274 R HN 0.511 nan 8.270 nan 0.000 0.444 275 P HA 0.008 nan 4.420 nan 0.000 0.267 275 P C 0.205 177.396 177.300 -0.182 0.000 1.201 275 P CA 0.953 63.912 63.100 -0.236 0.000 0.775 275 P CB 0.539 32.205 31.700 -0.057 0.000 0.854 276 G N 0.183 108.936 108.800 -0.078 0.000 2.187 276 G HA2 -0.326 3.628 3.960 -0.010 0.000 0.261 276 G HA3 -0.326 3.628 3.960 -0.010 0.000 0.261 276 G C 0.366 175.225 174.900 -0.068 0.000 1.000 276 G CA 0.315 45.391 45.100 -0.041 0.000 0.718 276 G HN 0.687 nan 8.290 nan 0.000 0.519 277 Q N -0.826 118.887 119.800 -0.144 0.000 2.722 277 Q HA 0.535 4.869 4.340 -0.010 0.000 0.214 277 Q C 1.824 177.818 176.000 -0.010 0.000 1.109 277 Q CA 0.737 56.465 55.803 -0.125 0.000 1.066 277 Q CB 0.379 28.966 28.738 -0.252 0.000 1.290 277 Q HN 0.676 nan 8.270 nan 0.000 0.620 278 A N 1.170 124.007 122.820 0.028 0.000 1.942 278 A HA -0.002 4.311 4.320 -0.010 0.000 0.209 278 A C -0.059 177.598 177.584 0.122 0.000 1.214 278 A CA 0.260 52.334 52.037 0.063 0.000 0.686 278 A CB -0.060 18.971 19.000 0.051 0.000 0.871 278 A HN 0.705 nan 8.150 nan 0.000 0.460 279 Y N 1.035 121.332 120.300 -0.004 0.000 2.336 279 Y HA 0.472 5.016 4.550 -0.011 0.000 0.335 279 Y C -0.411 175.492 175.900 0.004 0.000 1.046 279 Y CA -1.340 56.750 58.100 -0.017 0.000 1.198 279 Y CB 0.906 39.348 38.460 -0.030 0.000 1.182 279 Y HN -0.066 nan 8.280 nan 0.000 0.502 280 V N 10.051 129.683 119.914 -0.470 0.000 2.368 280 V HA 0.243 4.357 4.120 -0.010 0.000 0.266 280 V C -1.960 173.522 176.094 -1.021 0.000 1.045 280 V CA -1.751 60.231 62.300 -0.531 0.000 0.899 280 V CB 0.340 31.940 31.823 -0.372 0.000 1.006 280 V HN 0.753 nan 8.190 nan 0.000 0.470 281 P HA 0.130 nan 4.420 nan 0.000 0.268 281 P C 0.452 177.207 177.300 -0.908 0.000 1.208 281 P CA -0.132 62.382 63.100 -0.978 0.000 0.777 281 P CB 0.680 31.743 31.700 -1.061 0.000 0.875 282 C N 0.282 119.158 119.300 -0.707 0.000 2.518 282 C HA 0.145 4.598 4.460 -0.010 0.000 0.283 282 C C 0.333 174.847 174.990 -0.793 0.000 1.351 282 C CA 0.659 59.310 59.018 -0.611 0.000 1.745 282 C CB -0.841 26.719 27.740 -0.301 0.000 2.107 282 C HN 0.488 nan 8.230 nan 0.000 0.502 283 Y N -1.356 118.472 120.300 -0.787 0.000 2.477 283 Y HA 0.554 5.097 4.550 -0.011 0.000 0.347 283 Y C -0.591 174.840 175.900 -0.781 0.000 0.981 283 Y CA -1.129 56.541 58.100 -0.716 0.000 1.033 283 Y CB 0.691 38.756 38.460 -0.658 0.000 1.245 283 Y HN -0.068 nan 8.280 nan 0.000 0.455 284 F N 3.795 123.517 119.950 -0.379 0.000 2.361 284 F HA 0.511 5.032 4.527 -0.011 0.000 0.364 284 F C -0.185 175.458 175.800 -0.262 0.000 1.117 284 F CA -1.125 56.633 58.000 -0.404 0.000 1.071 284 F CB 0.743 39.472 39.000 -0.451 0.000 1.188 284 F HN 0.213 nan 8.300 nan 0.000 0.464 285 I N 4.290 124.893 120.570 0.054 0.000 2.321 285 I HA 0.247 4.410 4.170 -0.010 0.000 0.291 285 I C -0.189 176.105 176.117 0.295 0.000 0.998 285 I CA -0.499 60.899 61.300 0.164 0.000 1.227 285 I CB 0.834 38.866 38.000 0.053 0.000 1.368 285 I HN 0.495 nan 8.210 nan 0.000 0.466 286 H N 5.856 125.033 119.070 0.180 0.000 2.556 286 H HA 0.395 4.945 4.556 -0.010 0.000 0.310 286 H C -0.446 175.032 175.328 0.250 0.000 1.057 286 H CA -0.816 55.393 56.048 0.268 0.000 1.264 286 H CB 2.033 31.977 29.762 0.304 0.000 1.404 286 H HN 0.458 nan 8.280 nan 0.000 0.462 287 V N 2.533 122.653 119.914 0.343 0.000 2.547 287 V HA 0.636 4.750 4.120 -0.010 0.000 0.299 287 V C -0.766 175.450 176.094 0.203 0.000 1.040 287 V CA -0.753 61.702 62.300 0.259 0.000 0.913 287 V CB 1.448 33.414 31.823 0.239 0.000 0.992 287 V HN 0.416 nan 8.190 nan 0.000 0.449 288 L N 3.812 125.101 121.223 0.110 0.000 2.482 288 L HA 0.587 4.920 4.340 -0.010 0.000 0.263 288 L C -0.234 176.555 176.870 -0.134 0.000 0.957 288 L CA -0.452 54.364 54.840 -0.039 0.000 0.836 288 L CB 2.300 44.260 42.059 -0.166 0.000 1.324 288 L HN 0.661 nan 8.230 nan 0.000 0.406 289 K N 1.891 122.191 120.400 -0.168 0.000 2.240 289 K HA 0.297 4.611 4.320 -0.010 0.000 0.271 289 K C -0.302 176.140 176.600 -0.263 0.000 1.018 289 K CA -0.721 55.479 56.287 -0.145 0.000 0.874 289 K CB 1.305 33.763 32.500 -0.070 0.000 1.098 289 K HN 0.413 nan 8.250 nan 0.000 0.458 290 K N 3.292 123.548 120.400 -0.240 0.000 2.021 290 K HA -0.022 4.291 4.320 -0.010 0.000 0.238 290 K C 0.370 176.907 176.600 -0.106 0.000 1.149 290 K CA 0.091 56.238 56.287 -0.233 0.000 1.105 290 K CB 0.053 32.539 32.500 -0.023 0.000 1.246 290 K HN 0.562 nan 8.250 nan 0.000 0.307 291 T N 1.517 115.998 114.554 -0.122 0.000 2.443 291 T HA -0.152 4.192 4.350 -0.010 0.000 0.248 291 T C 1.138 175.825 174.700 -0.022 0.000 1.247 291 T CA 1.546 63.612 62.100 -0.057 0.000 1.261 291 T CB -0.266 68.570 68.868 -0.053 0.000 0.867 291 T HN 0.735 nan 8.240 nan 0.000 0.394 292 G N 0.000 108.794 108.800 -0.010 0.000 5.446 292 G HA2 0.000 3.954 3.960 -0.010 0.000 0.244 292 G HA3 0.000 3.954 3.960 -0.010 0.000 0.244 292 G CA 0.000 45.108 45.100 0.014 0.000 0.502 292 G HN 0.000 nan 8.290 nan 0.000 0.925