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 3a8y_1_B DATA FIRST_RESID 4 DATA SEQUENCE AAAIGIDLGT TYSCVGVFQH GKVEIIANDQ GNRTTPSYVA FTDTERLIGD DATA SEQUENCE AAKNQVALNP QNTVFDAKRL IGRKFGDPVV QSDMKHWPFQ VINDGDKPKV DATA SEQUENCE QVSYKGETKA FYPEEISSMV LTKMKEIAEA YLGYPVTNAV ITVPAYFNDS DATA SEQUENCE QRQATKDAGV IAGLNVLRII NEPTAAAIAY GLDRTXXGER NVLIFDLGGG DATA SEQUENCE TFDVSILTID DGIFEVKATA GDTHLGGEDF DNRLVNHFVE EFKRKHKKDI DATA SEQUENCE SQNKRAVRRL RTACERAKRT LSSSTQASLE IDSLFEGIDF YTSITRARFE DATA SEQUENCE ELCSDLFRST LEPVEKALRD AKLDKAQIHD LVLVGGSTRI PKVQKLLQDF DATA SEQUENCE FNGRDLNKSI NPDEAVAYGA AVQAAILM VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 A HA 0.000 nan 4.320 nan 0.000 0.244 4 A C 0.000 177.623 177.584 0.065 0.000 1.274 4 A CA 0.000 51.947 52.037 -0.150 0.000 0.836 4 A CB 0.000 18.931 19.000 -0.115 0.000 0.831 5 A N 0.897 123.895 122.820 0.297 0.000 2.350 5 A HA 0.948 5.266 4.320 -0.004 0.000 0.324 5 A C 0.453 178.130 177.584 0.155 0.000 1.118 5 A CA 0.078 52.239 52.037 0.207 0.000 0.783 5 A CB 1.066 20.199 19.000 0.221 0.000 1.236 5 A HN 2.255 nan 8.150 nan 0.000 0.457 6 A N 1.527 124.411 122.820 0.108 0.000 2.287 6 A HA 0.730 5.048 4.320 -0.004 0.000 0.273 6 A C 0.118 177.737 177.584 0.058 0.000 1.091 6 A CA -0.207 51.872 52.037 0.071 0.000 0.817 6 A CB 0.017 19.049 19.000 0.052 0.000 1.069 6 A HN 1.565 nan 8.150 nan 0.000 0.492 7 I N -1.738 118.851 120.570 0.031 0.000 2.730 7 I HA 0.773 4.941 4.170 -0.004 0.000 0.298 7 I C 0.084 176.201 176.117 -0.001 0.000 1.089 7 I CA -0.941 60.367 61.300 0.012 0.000 1.041 7 I CB 2.263 40.262 38.000 -0.002 0.000 1.235 7 I HN 0.614 nan 8.210 nan 0.000 0.423 8 G N 6.224 115.016 108.800 -0.013 0.000 2.319 8 G HA2 0.658 4.615 3.960 -0.004 0.000 0.308 8 G HA3 0.658 4.615 3.960 -0.004 0.000 0.308 8 G C -0.727 174.162 174.900 -0.017 0.000 1.117 8 G CA -0.581 44.508 45.100 -0.017 0.000 0.903 8 G HN 0.593 nan 8.290 nan 0.000 0.436 9 I N 2.074 122.636 120.570 -0.014 0.000 2.404 9 I HA 0.205 4.373 4.170 -0.004 0.000 0.293 9 I C -0.892 175.219 176.117 -0.010 0.000 0.992 9 I CA -0.775 60.518 61.300 -0.011 0.000 1.149 9 I CB 2.337 40.333 38.000 -0.007 0.000 1.315 9 I HN 0.318 nan 8.210 nan 0.000 0.446 10 D N 7.183 127.583 120.400 -0.001 0.000 2.485 10 D HA 0.152 4.789 4.640 -0.004 0.000 0.221 10 D C -0.670 175.637 176.300 0.011 0.000 1.112 10 D CA -0.548 53.452 54.000 0.001 0.000 0.911 10 D CB 0.950 41.761 40.800 0.018 0.000 1.019 10 D HN 0.225 nan 8.370 nan 0.000 0.516 11 L N 4.315 125.538 121.223 -0.001 0.000 2.395 11 L HA 0.460 4.797 4.340 -0.004 0.000 0.268 11 L C 0.441 177.319 176.870 0.013 0.000 1.223 11 L CA -0.185 54.663 54.840 0.013 0.000 1.093 11 L CB 0.053 42.120 42.059 0.014 0.000 1.349 11 L HN 0.299 nan 8.230 nan 0.000 0.427 12 G N 1.953 110.774 108.800 0.035 0.000 2.476 12 G HA2 0.305 4.263 3.960 -0.004 0.000 0.269 12 G HA3 0.305 4.263 3.960 -0.004 0.000 0.269 12 G C 0.695 175.612 174.900 0.029 0.000 1.195 12 G CA 0.033 45.151 45.100 0.031 0.000 0.843 12 G HN 0.573 nan 8.290 nan 0.000 0.545 13 T N 0.397 114.964 114.554 0.021 0.000 2.737 13 T HA -0.178 4.170 4.350 -0.004 0.000 0.269 13 T C 2.216 176.924 174.700 0.014 0.000 1.040 13 T CA 2.164 64.288 62.100 0.039 0.000 1.142 13 T CB -0.057 68.847 68.868 0.060 0.000 0.861 13 T HN 0.571 nan 8.240 nan 0.000 0.456 14 T N -0.876 113.618 114.554 -0.100 0.000 3.019 14 T HA 0.282 4.629 4.350 -0.004 0.000 0.247 14 T C -0.528 174.054 174.700 -0.195 0.000 0.992 14 T CA -0.346 61.625 62.100 -0.215 0.000 1.036 14 T CB 0.183 68.719 68.868 -0.553 0.000 1.063 14 T HN 0.367 nan 8.240 nan 0.000 0.476 15 Y N 0.860 121.235 120.300 0.125 0.000 2.499 15 Y HA 0.720 5.267 4.550 -0.005 0.000 0.347 15 Y C 0.051 175.990 175.900 0.064 0.000 0.987 15 Y CA -1.325 56.829 58.100 0.090 0.000 1.044 15 Y CB 2.266 40.764 38.460 0.062 0.000 1.245 15 Y HN -0.076 nan 8.280 nan 0.000 0.461 16 S N 0.832 116.656 115.700 0.207 0.000 2.607 16 S HA 0.715 5.183 4.470 -0.004 0.000 0.303 16 S C -1.292 173.358 174.600 0.084 0.000 1.086 16 S CA -0.621 57.646 58.200 0.112 0.000 0.995 16 S CB 2.007 65.252 63.200 0.074 0.000 1.084 16 S HN 0.776 nan 8.310 nan 0.000 0.507 17 C N 1.536 120.866 119.300 0.049 0.000 3.173 17 C HA 0.900 5.357 4.460 -0.004 0.000 0.310 17 C C -1.264 173.725 174.990 -0.001 0.000 1.306 17 C CA -0.243 58.788 59.018 0.022 0.000 1.426 17 C CB 1.196 28.956 27.740 0.033 0.000 1.800 17 C HN 0.755 nan 8.230 nan 0.000 0.470 18 V N 3.258 123.155 119.914 -0.027 0.000 2.817 18 V HA 0.919 5.037 4.120 -0.004 0.000 0.303 18 V C -0.197 175.851 176.094 -0.077 0.000 1.151 18 V CA 0.897 63.171 62.300 -0.043 0.000 0.929 18 V CB 1.723 33.520 31.823 -0.044 0.000 1.030 18 V HN 1.427 nan 8.190 nan 0.000 0.427 19 G N 3.157 111.913 108.800 -0.072 0.000 2.680 19 G HA2 0.803 4.760 3.960 -0.004 0.000 0.290 19 G HA3 0.803 4.760 3.960 -0.004 0.000 0.290 19 G C -1.680 173.172 174.900 -0.079 0.000 1.355 19 G CA -0.254 44.783 45.100 -0.105 0.000 0.903 19 G HN 1.400 nan 8.290 nan 0.000 0.474 20 V N -0.399 119.468 119.914 -0.078 0.000 3.114 20 V HA 0.787 4.905 4.120 -0.004 0.000 0.308 20 V C -1.818 174.290 176.094 0.023 0.000 1.168 20 V CA -1.095 61.202 62.300 -0.006 0.000 1.015 20 V CB 2.141 33.979 31.823 0.025 0.000 1.050 20 V HN 0.832 nan 8.190 nan 0.000 0.433 21 F N 4.558 124.459 119.950 -0.081 0.000 2.313 21 F HA 0.649 5.173 4.527 -0.004 0.000 0.369 21 F C -0.137 175.625 175.800 -0.064 0.000 1.109 21 F CA -0.044 57.902 58.000 -0.091 0.000 1.132 21 F CB 0.738 39.685 39.000 -0.088 0.000 1.291 21 F HN 0.565 nan 8.300 nan 0.000 0.496 22 Q N 5.167 124.598 119.800 -0.615 0.000 2.337 22 Q HA 0.276 4.613 4.340 -0.004 0.000 0.270 22 Q C -0.846 174.778 176.000 -0.627 0.000 1.043 22 Q CA -0.985 54.435 55.803 -0.638 0.000 0.794 22 Q CB 1.739 30.303 28.738 -0.290 0.000 1.281 22 Q HN 0.633 nan 8.270 nan 0.000 0.446 23 H N 0.581 119.376 119.070 -0.458 0.000 2.604 23 H HA -0.179 4.375 4.556 -0.004 0.000 0.324 23 H C 0.684 175.836 175.328 -0.293 0.000 1.068 23 H CA 0.995 56.871 56.048 -0.287 0.000 1.091 23 H CB -1.401 28.267 29.762 -0.156 0.000 1.611 23 H HN 1.137 nan 8.280 nan 0.000 0.387 24 G N 0.847 109.445 108.800 -0.336 0.000 2.421 24 G HA2 -0.276 3.682 3.960 -0.004 0.000 0.300 24 G HA3 -0.276 3.682 3.960 -0.004 0.000 0.300 24 G C 0.176 175.132 174.900 0.094 0.000 0.974 24 G CA 1.432 46.553 45.100 0.035 0.000 1.062 24 G HN 0.824 nan 8.290 nan 0.000 0.514 25 K N -1.126 119.221 120.400 -0.088 0.000 2.592 25 K HA 0.374 4.692 4.320 -0.004 0.000 0.259 25 K C -0.290 176.307 176.600 -0.005 0.000 0.937 25 K CA -0.897 55.426 56.287 0.059 0.000 0.874 25 K CB 1.424 33.947 32.500 0.038 0.000 1.339 25 K HN 0.147 nan 8.250 nan 0.000 0.425 26 V N 3.371 123.265 119.914 -0.033 0.000 2.555 26 V HA 0.231 4.348 4.120 -0.004 0.000 0.286 26 V C -0.407 175.577 176.094 -0.183 0.000 1.044 26 V CA 0.119 62.259 62.300 -0.267 0.000 1.026 26 V CB 1.118 32.273 31.823 -1.114 0.000 0.981 26 V HN 0.715 nan 8.190 nan 0.000 0.480 27 E N 4.241 124.361 120.200 -0.134 0.000 2.218 27 E HA 0.497 4.845 4.350 -0.004 0.000 0.263 27 E C -1.252 175.240 176.600 -0.181 0.000 0.879 27 E CA -0.723 55.615 56.400 -0.103 0.000 0.762 27 E CB 2.102 31.795 29.700 -0.012 0.000 1.166 27 E HN 0.459 nan 8.360 nan 0.000 0.415 28 I N 3.547 124.023 120.570 -0.157 0.000 2.474 28 I HA 0.117 4.285 4.170 -0.004 0.000 0.287 28 I C -0.268 175.679 176.117 -0.284 0.000 1.048 28 I CA -0.453 60.749 61.300 -0.164 0.000 1.383 28 I CB 0.510 38.466 38.000 -0.073 0.000 1.412 28 I HN 0.430 nan 8.210 nan 0.000 0.531 29 I N 5.335 125.721 120.570 -0.306 0.000 2.331 29 I HA 0.496 4.663 4.170 -0.004 0.000 0.292 29 I C 0.565 176.554 176.117 -0.214 0.000 0.998 29 I CA -0.814 60.247 61.300 -0.398 0.000 1.267 29 I CB 0.411 38.168 38.000 -0.405 0.000 1.386 29 I HN 0.568 nan 8.210 nan 0.000 0.476 30 A N 6.697 129.407 122.820 -0.183 0.000 2.322 30 A HA 0.519 4.837 4.320 -0.004 0.000 0.269 30 A C 0.448 177.993 177.584 -0.065 0.000 1.094 30 A CA -0.466 51.515 52.037 -0.093 0.000 0.807 30 A CB 0.411 19.376 19.000 -0.059 0.000 1.047 30 A HN 0.864 nan 8.150 nan 0.000 0.487 31 N N -0.011 118.662 118.700 -0.045 0.000 2.681 31 N HA 0.135 4.872 4.740 -0.004 0.000 0.311 31 N C -0.173 175.326 175.510 -0.019 0.000 1.303 31 N CA -0.407 52.625 53.050 -0.030 0.000 0.926 31 N CB -0.159 38.310 38.487 -0.031 0.000 1.136 31 N HN 0.422 nan 8.380 nan 0.000 0.592 32 D N -0.723 119.667 120.400 -0.016 0.000 2.280 32 D HA -0.152 4.486 4.640 -0.004 0.000 0.206 32 D C 0.694 176.985 176.300 -0.014 0.000 0.988 32 D CA 1.350 55.342 54.000 -0.012 0.000 0.886 32 D CB 0.002 40.794 40.800 -0.013 0.000 0.914 32 D HN 0.596 nan 8.370 nan 0.000 0.473 33 Q N -1.410 118.377 119.800 -0.021 0.000 2.135 33 Q HA 0.362 4.699 4.340 -0.004 0.000 0.222 33 Q C 1.230 177.215 176.000 -0.025 0.000 0.808 33 Q CA 0.417 56.206 55.803 -0.022 0.000 1.049 33 Q CB 0.655 29.376 28.738 -0.028 0.000 1.168 33 Q HN 0.159 nan 8.270 nan 0.000 0.483 34 G N 1.622 110.408 108.800 -0.024 0.000 2.205 34 G HA2 -0.286 3.672 3.960 -0.004 0.000 0.261 34 G HA3 -0.286 3.672 3.960 -0.004 0.000 0.261 34 G C -0.072 174.805 174.900 -0.038 0.000 0.980 34 G CA 0.146 45.230 45.100 -0.026 0.000 0.632 34 G HN 0.426 nan 8.290 nan 0.000 0.533 35 N N 0.070 118.744 118.700 -0.044 0.000 2.513 35 N HA 0.509 5.247 4.740 -0.004 0.000 0.268 35 N C 1.290 176.765 175.510 -0.058 0.000 1.180 35 N CA -0.024 52.992 53.050 -0.057 0.000 0.948 35 N CB 0.528 38.976 38.487 -0.065 0.000 1.083 35 N HN 0.375 nan 8.380 nan 0.000 0.455 36 R N -0.182 120.281 120.500 -0.062 0.000 2.297 36 R HA 0.058 4.396 4.340 -0.004 0.000 0.197 36 R C 0.216 176.486 176.300 -0.050 0.000 0.943 36 R CA 0.465 56.528 56.100 -0.060 0.000 1.038 36 R CB 0.002 30.270 30.300 -0.053 0.000 0.957 36 R HN 0.679 nan 8.270 nan 0.000 0.484 37 T N -2.574 111.947 114.554 -0.055 0.000 2.916 37 T HA 0.516 4.863 4.350 -0.004 0.000 0.292 37 T C -0.303 174.387 174.700 -0.017 0.000 1.055 37 T CA -0.751 61.332 62.100 -0.029 0.000 1.009 37 T CB 2.667 71.493 68.868 -0.071 0.000 1.118 37 T HN -0.211 nan 8.240 nan 0.000 0.497 38 T N 2.740 117.320 114.554 0.043 0.000 2.928 38 T HA 0.538 4.885 4.350 -0.004 0.000 0.296 38 T C -2.985 171.797 174.700 0.137 0.000 1.000 38 T CA -1.196 60.935 62.100 0.051 0.000 0.989 38 T CB 1.595 70.482 68.868 0.032 0.000 1.005 38 T HN 0.422 nan 8.240 nan 0.000 0.442 39 P HA 0.148 nan 4.420 nan 0.000 0.263 39 P C -0.074 177.422 177.300 0.327 0.000 1.195 39 P CA -0.131 63.117 63.100 0.246 0.000 0.762 39 P CB 0.239 31.913 31.700 -0.043 0.000 0.799 40 S N 2.751 118.669 115.700 0.363 0.000 3.870 40 S HA 0.092 4.560 4.470 -0.004 0.000 0.198 40 S C -0.262 174.452 174.600 0.190 0.000 1.336 40 S CA 0.240 58.561 58.200 0.201 0.000 1.049 40 S CB -1.316 61.944 63.200 0.102 0.000 1.412 40 S HN 0.311 nan 8.310 nan 0.000 0.448 41 Y N 0.022 120.327 120.300 0.008 0.000 2.409 41 Y HA 0.589 5.136 4.550 -0.005 0.000 0.339 41 Y C 0.031 175.882 175.900 -0.081 0.000 1.033 41 Y CA -1.256 56.843 58.100 -0.003 0.000 1.094 41 Y CB 1.503 39.969 38.460 0.011 0.000 1.210 41 Y HN -0.023 nan 8.280 nan 0.000 0.456 42 V N 2.837 122.723 119.914 -0.046 0.000 2.567 42 V HA 0.765 4.882 4.120 -0.004 0.000 0.298 42 V C -0.717 175.235 176.094 -0.236 0.000 1.047 42 V CA -0.936 61.232 62.300 -0.220 0.000 0.880 42 V CB 1.442 33.057 31.823 -0.346 0.000 1.009 42 V HN 0.863 nan 8.190 nan 0.000 0.429 43 A N 4.798 127.470 122.820 -0.247 0.000 2.350 43 A HA 0.963 5.280 4.320 -0.004 0.000 0.324 43 A C -1.227 176.184 177.584 -0.290 0.000 1.118 43 A CA -0.378 51.592 52.037 -0.112 0.000 0.783 43 A CB 0.971 19.993 19.000 0.037 0.000 1.236 43 A HN 0.599 nan 8.150 nan 0.000 0.457 44 F N 1.337 121.293 119.950 0.010 0.000 2.427 44 F HA 0.560 5.084 4.527 -0.005 0.000 0.346 44 F C 1.130 177.033 175.800 0.171 0.000 1.120 44 F CA -0.048 58.012 58.000 0.100 0.000 1.033 44 F CB 2.292 41.350 39.000 0.096 0.000 1.126 44 F HN 0.699 nan 8.300 nan 0.000 0.462 45 T N -2.267 112.491 114.554 0.340 0.000 2.841 45 T HA 0.302 4.650 4.350 -0.004 0.000 0.276 45 T C 0.601 175.407 174.700 0.177 0.000 1.003 45 T CA -0.702 61.526 62.100 0.214 0.000 0.995 45 T CB 1.319 70.264 68.868 0.128 0.000 1.260 45 T HN 0.351 nan 8.240 nan 0.000 0.581 46 D N 0.426 120.885 120.400 0.099 0.000 2.263 46 D HA 0.012 4.650 4.640 -0.004 0.000 0.208 46 D C 2.000 178.302 176.300 0.003 0.000 0.971 46 D CA 1.903 55.930 54.000 0.045 0.000 0.867 46 D CB -0.081 40.741 40.800 0.036 0.000 0.929 46 D HN 0.816 nan 8.370 nan 0.000 0.492 47 T N -3.536 111.031 114.554 0.023 0.000 3.058 47 T HA 0.103 4.450 4.350 -0.004 0.000 0.247 47 T C 0.953 175.661 174.700 0.014 0.000 0.987 47 T CA -0.265 61.835 62.100 -0.001 0.000 1.062 47 T CB 0.852 69.728 68.868 0.014 0.000 1.048 47 T HN 0.238 nan 8.240 nan 0.000 0.468 48 E N 0.767 121.020 120.200 0.089 0.000 2.419 48 E HA 0.515 4.862 4.350 -0.004 0.000 0.222 48 E C -1.080 175.686 176.600 0.276 0.000 0.826 48 E CA -1.146 55.351 56.400 0.161 0.000 0.903 48 E CB 1.352 31.100 29.700 0.081 0.000 1.838 48 E HN 0.182 nan 8.360 nan 0.000 0.403 49 R N 1.047 121.620 120.500 0.122 0.000 2.574 49 R HA 0.453 4.790 4.340 -0.004 0.000 0.288 49 R C -1.389 174.806 176.300 -0.174 0.000 1.004 49 R CA -0.574 55.445 56.100 -0.136 0.000 0.895 49 R CB 1.163 31.231 30.300 -0.386 0.000 1.191 49 R HN 0.606 nan 8.270 nan 0.000 0.444 50 L N 4.932 126.026 121.223 -0.214 0.000 2.334 50 L HA 0.674 5.012 4.340 -0.004 0.000 0.270 50 L C -0.103 176.667 176.870 -0.167 0.000 1.018 50 L CA -1.194 53.564 54.840 -0.137 0.000 0.811 50 L CB 1.710 43.729 42.059 -0.066 0.000 1.271 50 L HN 0.558 nan 8.230 nan 0.000 0.443 51 I N -0.107 120.404 120.570 -0.098 0.000 2.752 51 I HA 0.618 4.786 4.170 -0.004 0.000 0.295 51 I C 0.479 176.583 176.117 -0.021 0.000 1.219 51 I CA -0.410 60.847 61.300 -0.072 0.000 1.030 51 I CB 1.959 39.903 38.000 -0.093 0.000 1.259 51 I HN 0.819 nan 8.210 nan 0.000 0.423 52 G N 4.063 112.878 108.800 0.024 0.000 2.523 52 G HA2 -0.250 3.707 3.960 -0.004 0.000 0.271 52 G HA3 -0.250 3.707 3.960 -0.004 0.000 0.271 52 G C 0.371 175.261 174.900 -0.016 0.000 1.146 52 G CA 0.519 45.632 45.100 0.022 0.000 0.961 52 G HN 0.592 nan 8.290 nan 0.000 0.549 53 D N 0.985 121.361 120.400 -0.040 0.000 2.081 53 D HA 0.026 4.663 4.640 -0.004 0.000 0.194 53 D C 2.926 179.186 176.300 -0.066 0.000 0.986 53 D CA 2.374 56.332 54.000 -0.069 0.000 0.837 53 D CB -0.995 39.771 40.800 -0.056 0.000 0.985 53 D HN 0.942 nan 8.370 nan 0.000 0.448 54 A N 1.237 124.032 122.820 -0.042 0.000 2.023 54 A HA -0.239 4.079 4.320 -0.004 0.000 0.223 54 A C 2.259 179.829 177.584 -0.023 0.000 1.180 54 A CA 2.872 54.890 52.037 -0.031 0.000 0.659 54 A CB -0.672 18.314 19.000 -0.024 0.000 0.817 54 A HN 0.316 nan 8.150 nan 0.000 0.466 55 A N -0.715 122.096 122.820 -0.014 0.000 1.903 55 A HA 0.049 4.366 4.320 -0.004 0.000 0.213 55 A C 1.991 179.592 177.584 0.029 0.000 1.185 55 A CA 1.889 53.949 52.037 0.038 0.000 0.628 55 A CB -0.274 18.775 19.000 0.082 0.000 0.830 55 A HN 0.444 nan 8.150 nan 0.000 0.446 56 K N 0.889 121.197 120.400 -0.154 0.000 2.365 56 K HA 0.000 4.318 4.320 -0.004 0.000 0.199 56 K C 1.305 177.766 176.600 -0.232 0.000 1.045 56 K CA 1.716 57.715 56.287 -0.479 0.000 0.962 56 K CB -0.644 31.432 32.500 -0.706 0.000 0.759 56 K HN 0.653 nan 8.250 nan 0.000 0.469 57 N N -0.292 118.337 118.700 -0.119 0.000 2.207 57 N HA -0.126 4.612 4.740 -0.004 0.000 0.182 57 N C 0.777 176.269 175.510 -0.030 0.000 1.020 57 N CA 0.952 53.960 53.050 -0.070 0.000 0.858 57 N CB 0.052 38.509 38.487 -0.049 0.000 0.991 57 N HN 0.321 nan 8.380 nan 0.000 0.427 58 Q N 0.606 120.404 119.800 -0.003 0.000 2.246 58 Q HA 0.167 4.505 4.340 -0.004 0.000 0.202 58 Q C 1.236 177.270 176.000 0.057 0.000 0.883 58 Q CA 0.071 55.890 55.803 0.026 0.000 0.952 58 Q CB -0.021 28.737 28.738 0.034 0.000 1.078 58 Q HN 0.039 nan 8.270 nan 0.000 0.493 59 V N 0.140 120.091 119.914 0.060 0.000 2.688 59 V HA -0.192 3.926 4.120 -0.004 0.000 0.256 59 V C 1.812 177.962 176.094 0.093 0.000 1.084 59 V CA 1.999 64.368 62.300 0.114 0.000 1.103 59 V CB -0.432 31.466 31.823 0.125 0.000 0.688 59 V HN 0.592 nan 8.190 nan 0.000 0.480 60 A N -1.240 121.613 122.820 0.055 0.000 2.132 60 A HA 0.208 4.526 4.320 -0.004 0.000 0.213 60 A C 1.757 179.374 177.584 0.056 0.000 1.154 60 A CA 0.848 52.915 52.037 0.049 0.000 0.753 60 A CB -0.130 18.886 19.000 0.026 0.000 0.826 60 A HN 0.523 nan 8.150 nan 0.000 0.469 61 L N -1.047 120.211 121.223 0.059 0.000 2.408 61 L HA 0.239 4.577 4.340 -0.004 0.000 0.215 61 L C 0.847 177.763 176.870 0.077 0.000 1.081 61 L CA 0.837 55.712 54.840 0.058 0.000 0.840 61 L CB -0.239 41.848 42.059 0.046 0.000 1.002 61 L HN 0.372 nan 8.230 nan 0.000 0.468 62 N N 0.239 118.997 118.700 0.097 0.000 2.818 62 N HA 0.174 4.912 4.740 -0.004 0.000 0.301 62 N C -1.874 173.732 175.510 0.159 0.000 1.821 62 N CA -1.742 51.382 53.050 0.122 0.000 0.930 62 N CB 0.764 39.326 38.487 0.125 0.000 1.263 62 N HN -0.078 nan 8.380 nan 0.000 0.487 63 P HA -0.182 nan 4.420 nan 0.000 0.216 63 P C 0.775 178.213 177.300 0.230 0.000 1.153 63 P CA 1.339 64.552 63.100 0.190 0.000 0.848 63 P CB 0.491 32.277 31.700 0.142 0.000 0.787 64 Q N -0.757 119.155 119.800 0.188 0.000 2.230 64 Q HA 0.000 4.338 4.340 -0.004 0.000 0.202 64 Q C 1.120 177.254 176.000 0.224 0.000 0.963 64 Q CA 0.792 56.713 55.803 0.196 0.000 0.866 64 Q CB -0.212 28.610 28.738 0.141 0.000 0.931 64 Q HN 0.372 nan 8.270 nan 0.000 0.452 65 N N 0.096 118.926 118.700 0.217 0.000 2.234 65 N HA 0.067 4.804 4.740 -0.004 0.000 0.227 65 N C -0.719 174.956 175.510 0.275 0.000 1.151 65 N CA 0.235 53.427 53.050 0.236 0.000 0.865 65 N CB 1.399 40.028 38.487 0.236 0.000 1.066 65 N HN -0.069 nan 8.380 nan 0.000 0.515 66 T N 1.225 115.937 114.554 0.262 0.000 2.842 66 T HA 0.351 4.699 4.350 -0.004 0.000 0.308 66 T C 0.054 174.892 174.700 0.230 0.000 1.041 66 T CA -0.326 61.919 62.100 0.242 0.000 0.964 66 T CB 1.946 70.981 68.868 0.277 0.000 0.972 66 T HN -0.257 nan 8.240 nan 0.000 0.460 67 V N 5.870 125.756 119.914 -0.047 0.000 2.427 67 V HA 0.731 4.849 4.120 -0.004 0.000 0.286 67 V C -0.329 175.484 176.094 -0.469 0.000 1.034 67 V CA -0.722 61.244 62.300 -0.558 0.000 0.893 67 V CB 0.518 31.804 31.823 -0.895 0.000 0.982 67 V HN 0.820 nan 8.190 nan 0.000 0.452 68 F N 0.412 119.956 119.950 -0.677 0.000 2.764 68 F HA 0.722 5.247 4.527 -0.004 0.000 0.347 68 F C 0.364 175.883 175.800 -0.469 0.000 1.151 68 F CA -1.650 55.940 58.000 -0.683 0.000 1.021 68 F CB 0.440 38.845 39.000 -0.993 0.000 1.438 68 F HN 0.414 nan 8.300 nan 0.000 0.516 69 D N -0.388 119.901 120.400 -0.184 0.000 2.882 69 D HA -0.222 4.416 4.640 -0.004 0.000 0.229 69 D C 1.431 177.593 176.300 -0.229 0.000 1.167 69 D CA 0.926 54.845 54.000 -0.134 0.000 0.759 69 D CB -1.183 39.571 40.800 -0.077 0.000 1.088 69 D HN 0.870 nan 8.370 nan 0.000 0.425 70 A N 0.391 123.062 122.820 -0.249 0.000 1.917 70 A HA -0.266 4.051 4.320 -0.004 0.000 0.219 70 A C 2.116 179.666 177.584 -0.056 0.000 1.182 70 A CA 2.191 54.107 52.037 -0.201 0.000 0.633 70 A CB -0.331 18.571 19.000 -0.164 0.000 0.819 70 A HN 0.349 nan 8.150 nan 0.000 0.448 71 K N -0.671 119.737 120.400 0.014 0.000 2.173 71 K HA -0.219 4.099 4.320 -0.004 0.000 0.207 71 K C 2.038 178.730 176.600 0.153 0.000 1.046 71 K CA 1.396 57.755 56.287 0.120 0.000 0.929 71 K CB -0.111 32.480 32.500 0.153 0.000 0.720 71 K HN 0.349 nan 8.250 nan 0.000 0.453 72 R N -0.136 120.447 120.500 0.138 0.000 2.193 72 R HA -0.076 4.261 4.340 -0.004 0.000 0.229 72 R C 1.844 178.243 176.300 0.164 0.000 1.110 72 R CA 0.749 56.974 56.100 0.209 0.000 0.988 72 R CB -0.092 30.431 30.300 0.372 0.000 0.871 72 R HN 0.261 nan 8.270 nan 0.000 0.458 73 L N 0.096 121.370 121.223 0.086 0.000 2.500 73 L HA 0.247 4.584 4.340 -0.004 0.000 0.219 73 L C 1.317 178.195 176.870 0.013 0.000 1.057 73 L CA -0.177 54.701 54.840 0.064 0.000 0.854 73 L CB -0.548 41.537 42.059 0.045 0.000 1.078 73 L HN 0.063 nan 8.230 nan 0.000 0.480 74 I N 1.207 121.772 120.570 -0.009 0.000 2.906 74 I HA 0.031 4.199 4.170 -0.004 0.000 0.301 74 I C 1.432 177.465 176.117 -0.140 0.000 1.221 74 I CA 1.420 62.693 61.300 -0.044 0.000 1.435 74 I CB 0.402 38.392 38.000 -0.018 0.000 1.345 74 I HN 0.559 nan 8.210 nan 0.000 0.558 75 G N 6.144 114.886 108.800 -0.096 0.000 2.184 75 G HA2 -0.290 3.668 3.960 -0.004 0.000 0.264 75 G HA3 -0.290 3.668 3.960 -0.004 0.000 0.264 75 G C 0.316 175.160 174.900 -0.092 0.000 0.975 75 G CA 0.518 45.542 45.100 -0.127 0.000 0.642 75 G HN 0.823 nan 8.290 nan 0.000 0.536 76 R N -0.119 120.350 120.500 -0.053 0.000 2.856 76 R HA 0.762 5.100 4.340 -0.004 0.000 0.258 76 R C -0.307 176.014 176.300 0.035 0.000 1.066 76 R CA -0.978 55.110 56.100 -0.020 0.000 1.045 76 R CB 1.204 31.489 30.300 -0.026 0.000 1.178 76 R HN 0.166 nan 8.270 nan 0.000 0.499 77 K N 0.375 120.801 120.400 0.043 0.000 2.098 77 K HA 0.138 4.456 4.320 -0.004 0.000 0.261 77 K C 0.548 177.220 176.600 0.120 0.000 0.987 77 K CA -0.485 55.858 56.287 0.093 0.000 0.916 77 K CB 0.831 33.377 32.500 0.077 0.000 1.039 77 K HN 0.429 nan 8.250 nan 0.000 0.455 78 F N 1.874 121.847 119.950 0.039 0.000 2.120 78 F HA -0.198 4.326 4.527 -0.005 0.000 0.300 78 F C 1.877 177.696 175.800 0.031 0.000 1.095 78 F CA 2.284 60.309 58.000 0.043 0.000 1.249 78 F CB -0.300 38.722 39.000 0.036 0.000 0.995 78 F HN 0.788 nan 8.300 nan 0.000 0.480 79 G N -0.757 108.150 108.800 0.178 0.000 2.509 79 G HA2 -0.218 3.740 3.960 -0.004 0.000 0.218 79 G HA3 -0.218 3.740 3.960 -0.004 0.000 0.218 79 G C 0.242 175.129 174.900 -0.021 0.000 1.124 79 G CA 0.397 45.543 45.100 0.077 0.000 0.776 79 G HN 0.320 nan 8.290 nan 0.000 0.547 80 D N 1.294 121.679 120.400 -0.026 0.000 2.581 80 D HA -0.020 4.617 4.640 -0.004 0.000 0.238 80 D C -0.416 175.841 176.300 -0.072 0.000 1.145 80 D CA -1.593 52.385 54.000 -0.037 0.000 0.866 80 D CB 1.461 42.246 40.800 -0.026 0.000 1.151 80 D HN 0.119 nan 8.370 nan 0.000 0.500 81 P HA -0.201 nan 4.420 nan 0.000 0.217 81 P C 1.574 178.819 177.300 -0.092 0.000 1.148 81 P CA 0.688 63.744 63.100 -0.074 0.000 0.834 81 P CB 0.272 31.941 31.700 -0.053 0.000 0.783 82 V N -0.012 119.861 119.914 -0.068 0.000 2.407 82 V HA -0.177 3.941 4.120 -0.004 0.000 0.248 82 V C 2.843 178.889 176.094 -0.081 0.000 1.055 82 V CA 1.590 63.854 62.300 -0.060 0.000 1.049 82 V CB -1.042 30.771 31.823 -0.017 0.000 0.662 82 V HN -0.028 nan 8.190 nan 0.000 0.455 83 V N -0.705 119.156 119.914 -0.088 0.000 2.379 83 V HA -0.201 3.917 4.120 -0.004 0.000 0.245 83 V C 2.573 178.526 176.094 -0.234 0.000 1.044 83 V CA 1.491 63.724 62.300 -0.111 0.000 1.036 83 V CB -0.614 31.108 31.823 -0.170 0.000 0.664 83 V HN 0.481 nan 8.190 nan 0.000 0.453 84 Q N 0.117 119.769 119.800 -0.247 0.000 2.084 84 Q HA -0.133 4.204 4.340 -0.004 0.000 0.202 84 Q C 2.519 178.363 176.000 -0.260 0.000 0.978 84 Q CA 2.034 57.688 55.803 -0.249 0.000 0.844 84 Q CB -0.578 28.053 28.738 -0.179 0.000 0.898 84 Q HN 0.640 nan 8.270 nan 0.000 0.426 85 S N 1.241 116.787 115.700 -0.256 0.000 2.357 85 S HA -0.100 4.367 4.470 -0.004 0.000 0.221 85 S C 1.479 175.767 174.600 -0.520 0.000 1.031 85 S CA 1.072 59.087 58.200 -0.308 0.000 0.982 85 S CB -0.178 62.884 63.200 -0.228 0.000 0.853 85 S HN 0.307 nan 8.310 nan 0.000 0.458 86 D N 2.259 122.318 120.400 -0.569 0.000 2.104 86 D HA -0.133 4.505 4.640 -0.004 0.000 0.194 86 D C 2.032 177.305 176.300 -1.711 0.000 0.994 86 D CA 1.360 54.734 54.000 -1.044 0.000 0.830 86 D CB -0.454 39.954 40.800 -0.654 0.000 0.959 86 D HN 0.558 nan 8.370 nan 0.000 0.452 87 M N -0.274 118.664 119.600 -1.103 0.000 2.358 87 M HA -0.056 4.422 4.480 -0.004 0.000 0.264 87 M C 1.502 177.540 176.300 -0.437 0.000 1.064 87 M CA 1.438 56.361 55.300 -0.628 0.000 1.093 87 M CB -0.197 32.365 32.600 -0.064 0.000 1.401 87 M HN -0.216 nan 8.290 nan 0.000 0.440 88 K N 0.583 120.708 120.400 -0.458 0.000 2.209 88 K HA -0.161 4.156 4.320 -0.004 0.000 0.204 88 K C 1.554 178.025 176.600 -0.215 0.000 1.048 88 K CA 1.800 57.916 56.287 -0.284 0.000 0.940 88 K CB -0.532 31.809 32.500 -0.266 0.000 0.729 88 K HN 0.847 nan 8.250 nan 0.000 0.451 89 H N -2.543 116.246 119.070 -0.469 0.000 2.594 89 H HA 0.119 4.673 4.556 -0.003 0.000 0.279 89 H C -0.343 174.839 175.328 -0.243 0.000 1.042 89 H CA -0.961 54.883 56.048 -0.339 0.000 1.177 89 H CB 0.227 29.788 29.762 -0.335 0.000 1.524 89 H HN -0.021 nan 8.280 nan 0.000 0.537 90 W N 2.941 124.188 121.300 -0.087 0.000 2.417 90 W HA 0.239 4.896 4.660 -0.005 0.000 0.317 90 W C -1.766 174.490 176.519 -0.438 0.000 1.121 90 W CA -2.822 54.235 57.345 -0.480 0.000 1.208 90 W CB 1.130 29.818 29.460 -1.287 0.000 1.253 90 W HN 0.098 nan 8.180 nan 0.000 0.533 91 P HA -0.128 nan 4.420 nan 0.000 0.220 91 P C 0.468 177.791 177.300 0.040 0.000 1.152 91 P CA 0.923 64.046 63.100 0.039 0.000 0.812 91 P CB 0.012 31.801 31.700 0.150 0.000 0.792 92 F N 0.796 120.832 119.950 0.144 0.000 2.444 92 F HA 0.452 4.976 4.527 -0.005 0.000 0.331 92 F C 0.617 176.472 175.800 0.090 0.000 1.167 92 F CA -1.628 56.416 58.000 0.073 0.000 1.262 92 F CB -0.545 38.440 39.000 -0.026 0.000 1.196 92 F HN -0.194 nan 8.300 nan 0.000 0.583 93 Q N 1.456 121.466 119.800 0.351 0.000 2.243 93 Q HA 0.589 4.926 4.340 -0.004 0.000 0.252 93 Q C -1.635 174.553 176.000 0.313 0.000 0.909 93 Q CA -0.765 55.190 55.803 0.254 0.000 0.922 93 Q CB 1.547 30.377 28.738 0.152 0.000 1.215 93 Q HN 0.733 nan 8.270 nan 0.000 0.427 94 V N 5.297 125.390 119.914 0.299 0.000 2.513 94 V HA 0.471 4.589 4.120 -0.004 0.000 0.299 94 V C -0.335 175.961 176.094 0.336 0.000 1.035 94 V CA -0.770 61.727 62.300 0.328 0.000 0.889 94 V CB 1.515 33.568 31.823 0.383 0.000 0.988 94 V HN 0.750 nan 8.190 nan 0.000 0.440 95 I N 3.370 124.099 120.570 0.264 0.000 2.740 95 I HA 0.458 4.625 4.170 -0.004 0.000 0.303 95 I C -0.191 175.872 176.117 -0.090 0.000 1.044 95 I CA -0.754 60.599 61.300 0.088 0.000 1.064 95 I CB 2.141 40.118 38.000 -0.038 0.000 1.249 95 I HN 0.590 nan 8.210 nan 0.000 0.433 96 N N 3.177 121.505 118.700 -0.620 0.000 2.457 96 N HA 0.165 4.903 4.740 -0.004 0.000 0.250 96 N C -1.395 173.887 175.510 -0.380 0.000 0.982 96 N CA -0.126 52.380 53.050 -0.906 0.000 0.941 96 N CB 0.733 38.260 38.487 -1.601 0.000 1.120 96 N HN 0.438 nan 8.380 nan 0.000 0.505 97 D N 2.381 122.669 120.400 -0.188 0.000 2.454 97 D HA 0.395 5.032 4.640 -0.004 0.000 0.247 97 D C 0.624 176.914 176.300 -0.017 0.000 1.129 97 D CA -0.113 53.828 54.000 -0.098 0.000 0.877 97 D CB 0.190 40.940 40.800 -0.085 0.000 1.082 97 D HN 0.738 nan 8.370 nan 0.000 0.537 98 G N 4.333 113.111 108.800 -0.037 0.000 2.273 98 G HA2 -0.318 3.640 3.960 -0.004 0.000 0.280 98 G HA3 -0.318 3.640 3.960 -0.004 0.000 0.280 98 G C 0.684 175.598 174.900 0.023 0.000 1.047 98 G CA 0.604 45.704 45.100 -0.000 0.000 0.869 98 G HN 0.794 nan 8.290 nan 0.000 0.502 99 D N -2.193 118.210 120.400 0.005 0.000 3.079 99 D HA -0.166 4.472 4.640 -0.004 0.000 0.214 99 D C 0.624 177.016 176.300 0.153 0.000 1.145 99 D CA 1.937 55.986 54.000 0.081 0.000 0.958 99 D CB -0.492 40.356 40.800 0.078 0.000 1.117 99 D HN 0.642 nan 8.370 nan 0.000 0.416 100 K N 0.933 121.414 120.400 0.135 0.000 2.159 100 K HA 0.443 4.761 4.320 -0.004 0.000 0.266 100 K C -2.333 174.405 176.600 0.229 0.000 0.975 100 K CA -1.560 54.847 56.287 0.200 0.000 0.865 100 K CB 1.503 34.164 32.500 0.268 0.000 1.087 100 K HN 0.150 nan 8.250 nan 0.000 0.446 101 P HA 0.180 nan 4.420 nan 0.000 0.275 101 P C -0.797 176.587 177.300 0.139 0.000 1.227 101 P CA -0.348 62.940 63.100 0.312 0.000 0.781 101 P CB 0.855 32.700 31.700 0.241 0.000 0.906 102 K N 1.997 122.450 120.400 0.090 0.000 2.482 102 K HA 0.315 4.632 4.320 -0.004 0.000 0.251 102 K C -0.658 175.939 176.600 -0.005 0.000 0.936 102 K CA -0.968 55.273 56.287 -0.078 0.000 0.791 102 K CB 2.441 34.804 32.500 -0.229 0.000 1.213 102 K HN 0.297 nan 8.250 nan 0.000 0.428 103 V N 0.146 120.037 119.914 -0.037 0.000 2.389 103 V HA 0.338 4.456 4.120 -0.004 0.000 0.264 103 V C 0.191 176.262 176.094 -0.037 0.000 1.049 103 V CA -0.699 61.581 62.300 -0.033 0.000 0.932 103 V CB 0.910 32.618 31.823 -0.190 0.000 1.011 103 V HN 0.708 nan 8.190 nan 0.000 0.475 104 Q N 3.491 123.293 119.800 0.002 0.000 2.274 104 Q HA 0.718 5.056 4.340 -0.004 0.000 0.256 104 Q C -1.179 174.808 176.000 -0.021 0.000 0.927 104 Q CA -0.341 55.443 55.803 -0.033 0.000 0.939 104 Q CB 1.781 30.513 28.738 -0.010 0.000 1.201 104 Q HN 0.835 nan 8.270 nan 0.000 0.426 105 V N 1.759 121.620 119.914 -0.089 0.000 3.188 105 V HA 0.378 4.495 4.120 -0.004 0.000 0.305 105 V C -0.955 175.106 176.094 -0.054 0.000 1.232 105 V CA -0.920 61.332 62.300 -0.081 0.000 1.043 105 V CB 2.534 34.224 31.823 -0.222 0.000 1.068 105 V HN 0.908 nan 8.190 nan 0.000 0.439 106 S N 1.714 117.435 115.700 0.035 0.000 2.475 106 S HA 0.692 5.160 4.470 -0.004 0.000 0.281 106 S C -1.168 173.554 174.600 0.202 0.000 1.198 106 S CA -0.375 57.877 58.200 0.087 0.000 1.063 106 S CB 0.738 63.991 63.200 0.089 0.000 0.972 106 S HN 0.921 nan 8.310 nan 0.000 0.486 107 Y N 2.578 122.909 120.300 0.052 0.000 2.329 107 Y HA 0.396 4.943 4.550 -0.005 0.000 0.328 107 Y C -0.120 175.857 175.900 0.130 0.000 0.992 107 Y CA -1.211 56.989 58.100 0.165 0.000 1.151 107 Y CB 0.857 39.454 38.460 0.228 0.000 1.150 107 Y HN 0.973 nan 8.280 nan 0.000 0.450 108 K N 4.833 125.122 120.400 -0.185 0.000 3.162 108 K HA -0.198 4.120 4.320 -0.004 0.000 0.268 108 K C 0.886 177.417 176.600 -0.114 0.000 1.062 108 K CA 0.940 57.065 56.287 -0.269 0.000 0.769 108 K CB -1.592 30.571 32.500 -0.562 0.000 1.274 108 K HN 1.448 nan 8.250 nan 0.000 0.478 109 G N -0.097 108.686 108.800 -0.028 0.000 2.184 109 G HA2 -0.377 3.581 3.960 -0.004 0.000 0.264 109 G HA3 -0.377 3.581 3.960 -0.004 0.000 0.264 109 G C -0.053 174.847 174.900 -0.001 0.000 0.975 109 G CA 1.074 46.169 45.100 -0.008 0.000 0.642 109 G HN 0.703 nan 8.290 nan 0.000 0.536 110 E N -0.300 119.902 120.200 0.003 0.000 2.339 110 E HA 0.671 5.019 4.350 -0.004 0.000 0.262 110 E C -1.002 175.616 176.600 0.030 0.000 0.934 110 E CA -0.668 55.738 56.400 0.010 0.000 0.802 110 E CB 1.324 31.024 29.700 -0.000 0.000 1.275 110 E HN 0.016 nan 8.360 nan 0.000 0.427 111 T N 1.786 116.344 114.554 0.006 0.000 2.767 111 T HA 0.380 4.728 4.350 -0.004 0.000 0.288 111 T C -0.382 174.289 174.700 -0.047 0.000 0.963 111 T CA -0.681 61.411 62.100 -0.013 0.000 1.019 111 T CB 0.740 69.593 68.868 -0.024 0.000 0.923 111 T HN 0.205 nan 8.240 nan 0.000 0.468 112 K N 1.321 121.673 120.400 -0.081 0.000 2.433 112 K HA 0.906 5.224 4.320 -0.004 0.000 0.252 112 K C -0.972 175.451 176.600 -0.296 0.000 1.015 112 K CA -0.954 55.211 56.287 -0.204 0.000 0.860 112 K CB 2.437 34.843 32.500 -0.155 0.000 1.359 112 K HN 0.631 nan 8.250 nan 0.000 0.452 113 A N 1.077 123.572 122.820 -0.542 0.000 2.520 113 A HA 0.808 5.126 4.320 -0.004 0.000 0.298 113 A C -1.682 175.446 177.584 -0.759 0.000 1.051 113 A CA -0.616 51.155 52.037 -0.444 0.000 0.690 113 A CB 0.755 19.559 19.000 -0.327 0.000 1.281 113 A HN 0.425 nan 8.150 nan 0.000 0.402 114 F N 0.040 119.823 119.950 -0.278 0.000 2.588 114 F HA 0.603 5.127 4.527 -0.004 0.000 0.314 114 F C -0.531 175.126 175.800 -0.238 0.000 1.069 114 F CA -0.615 57.251 58.000 -0.224 0.000 0.931 114 F CB 1.463 40.395 39.000 -0.115 0.000 1.260 114 F HN 0.542 nan 8.300 nan 0.000 0.465 115 Y N 2.241 122.621 120.300 0.134 0.000 2.336 115 Y HA 0.214 4.762 4.550 -0.003 0.000 0.331 115 Y C -1.466 174.464 175.900 0.051 0.000 1.211 115 Y CA -1.470 56.670 58.100 0.066 0.000 1.346 115 Y CB 0.277 38.763 38.460 0.043 0.000 1.271 115 Y HN 0.371 nan 8.280 nan 0.000 0.538 116 P HA -0.268 nan 4.420 nan 0.000 0.216 116 P C 1.261 178.599 177.300 0.063 0.000 1.157 116 P CA 2.252 65.389 63.100 0.062 0.000 0.880 116 P CB 0.199 31.927 31.700 0.047 0.000 0.791 117 E N 0.211 120.465 120.200 0.091 0.000 2.401 117 E HA -0.205 4.143 4.350 -0.004 0.000 0.199 117 E C 1.403 178.048 176.600 0.074 0.000 1.023 117 E CA 1.210 57.645 56.400 0.059 0.000 0.859 117 E CB -0.753 28.966 29.700 0.032 0.000 0.780 117 E HN 0.416 nan 8.360 nan 0.000 0.523 118 E N 0.427 120.709 120.200 0.137 0.000 2.021 118 E HA -0.065 4.283 4.350 -0.004 0.000 0.189 118 E C 2.127 178.748 176.600 0.034 0.000 0.980 118 E CA 0.678 57.169 56.400 0.151 0.000 0.803 118 E CB -0.137 29.763 29.700 0.335 0.000 0.766 118 E HN 0.138 nan 8.360 nan 0.000 0.449 119 I N 1.581 122.144 120.570 -0.013 0.000 2.194 119 I HA -0.293 3.875 4.170 -0.004 0.000 0.246 119 I C 2.344 178.402 176.117 -0.098 0.000 1.093 119 I CA 1.356 62.581 61.300 -0.125 0.000 1.355 119 I CB -0.424 37.474 38.000 -0.169 0.000 1.046 119 I HN -0.050 nan 8.210 nan 0.000 0.413 120 S N -0.114 115.556 115.700 -0.049 0.000 2.383 120 S HA -0.149 4.319 4.470 -0.004 0.000 0.227 120 S C 2.128 176.716 174.600 -0.019 0.000 1.026 120 S CA 1.353 59.536 58.200 -0.029 0.000 0.981 120 S CB -0.485 62.715 63.200 -0.001 0.000 0.818 120 S HN 0.672 nan 8.310 nan 0.000 0.472 121 S N 1.524 117.219 115.700 -0.008 0.000 2.442 121 S HA -0.023 4.444 4.470 -0.004 0.000 0.236 121 S C 1.703 176.288 174.600 -0.024 0.000 1.007 121 S CA 0.886 59.083 58.200 -0.004 0.000 0.965 121 S CB -0.511 62.698 63.200 0.016 0.000 0.773 121 S HN 0.433 nan 8.310 nan 0.000 0.504 122 M N 0.715 120.282 119.600 -0.055 0.000 2.236 122 M HA 0.066 4.543 4.480 -0.004 0.000 0.266 122 M C 2.124 178.382 176.300 -0.070 0.000 1.070 122 M CA 0.837 56.084 55.300 -0.087 0.000 1.137 122 M CB -0.373 32.127 32.600 -0.166 0.000 1.378 122 M HN 0.205 nan 8.290 nan 0.000 0.426 123 V N 0.723 120.604 119.914 -0.056 0.000 2.379 123 V HA -0.201 3.916 4.120 -0.004 0.000 0.245 123 V C 2.284 178.369 176.094 -0.015 0.000 1.044 123 V CA 1.433 63.716 62.300 -0.028 0.000 1.036 123 V CB -0.610 31.207 31.823 -0.010 0.000 0.664 123 V HN 0.440 nan 8.190 nan 0.000 0.453 124 L N -0.273 120.942 121.223 -0.013 0.000 2.046 124 L HA -0.192 4.145 4.340 -0.004 0.000 0.208 124 L C 2.668 179.532 176.870 -0.011 0.000 1.077 124 L CA 2.017 56.853 54.840 -0.007 0.000 0.747 124 L CB -0.982 41.077 42.059 -0.001 0.000 0.896 124 L HN 0.345 nan 8.230 nan 0.000 0.432 125 T N -0.742 113.803 114.554 -0.016 0.000 2.746 125 T HA -0.227 4.120 4.350 -0.004 0.000 0.267 125 T C 1.914 176.603 174.700 -0.019 0.000 1.039 125 T CA 1.524 63.615 62.100 -0.016 0.000 1.142 125 T CB -0.111 68.745 68.868 -0.019 0.000 0.866 125 T HN 0.070 nan 8.240 nan 0.000 0.444 126 K N 0.994 121.379 120.400 -0.025 0.000 2.063 126 K HA -0.030 4.287 4.320 -0.004 0.000 0.208 126 K C 2.079 178.667 176.600 -0.019 0.000 1.048 126 K CA 1.399 57.672 56.287 -0.025 0.000 0.928 126 K CB -0.338 32.145 32.500 -0.027 0.000 0.713 126 K HN 0.185 nan 8.250 nan 0.000 0.442 127 M N 1.128 120.719 119.600 -0.015 0.000 2.200 127 M HA -0.096 4.381 4.480 -0.004 0.000 0.265 127 M C 1.897 178.184 176.300 -0.021 0.000 1.066 127 M CA 1.808 57.099 55.300 -0.017 0.000 1.127 127 M CB -0.976 31.618 32.600 -0.010 0.000 1.379 127 M HN 0.275 nan 8.290 nan 0.000 0.420 128 K N 0.413 120.803 120.400 -0.017 0.000 2.057 128 K HA -0.106 4.211 4.320 -0.004 0.000 0.206 128 K C 1.646 178.234 176.600 -0.021 0.000 1.050 128 K CA 1.372 57.649 56.287 -0.017 0.000 0.935 128 K CB -0.555 31.940 32.500 -0.009 0.000 0.715 128 K HN 0.315 nan 8.250 nan 0.000 0.439 129 E N 0.823 121.012 120.200 -0.018 0.000 2.130 129 E HA -0.161 4.187 4.350 -0.004 0.000 0.196 129 E C 1.989 178.578 176.600 -0.019 0.000 0.998 129 E CA 1.375 57.765 56.400 -0.017 0.000 0.806 129 E CB -0.199 29.491 29.700 -0.015 0.000 0.738 129 E HN 0.427 nan 8.360 nan 0.000 0.459 130 I N 0.304 120.862 120.570 -0.021 0.000 2.761 130 I HA -0.120 4.048 4.170 -0.004 0.000 0.261 130 I C 2.171 178.278 176.117 -0.018 0.000 1.198 130 I CA 0.344 61.632 61.300 -0.020 0.000 1.482 130 I CB 0.052 38.034 38.000 -0.029 0.000 1.100 130 I HN 0.034 nan 8.210 nan 0.000 0.445 131 A N 0.011 122.814 122.820 -0.029 0.000 2.178 131 A HA -0.013 4.304 4.320 -0.004 0.000 0.211 131 A C 2.030 179.591 177.584 -0.038 0.000 1.157 131 A CA 0.587 52.608 52.037 -0.027 0.000 0.780 131 A CB -0.199 18.774 19.000 -0.044 0.000 0.828 131 A HN 0.355 nan 8.150 nan 0.000 0.476 132 E N -0.190 119.977 120.200 -0.054 0.000 2.140 132 E HA 0.068 4.416 4.350 -0.004 0.000 0.191 132 E C 2.165 178.716 176.600 -0.082 0.000 0.973 132 E CA 0.653 56.992 56.400 -0.101 0.000 0.829 132 E CB -0.121 29.543 29.700 -0.061 0.000 0.781 132 E HN 0.560 nan 8.360 nan 0.000 0.466 133 A N 0.612 123.419 122.820 -0.023 0.000 2.015 133 A HA -0.175 4.143 4.320 -0.004 0.000 0.219 133 A C 1.912 179.507 177.584 0.018 0.000 1.163 133 A CA 0.956 52.990 52.037 -0.005 0.000 0.646 133 A CB -0.474 18.533 19.000 0.013 0.000 0.806 133 A HN 0.346 nan 8.150 nan 0.000 0.448 134 Y N -0.447 119.790 120.300 -0.105 0.000 2.243 134 Y HA -0.011 4.537 4.550 -0.004 0.000 0.293 134 Y C 1.800 177.618 175.900 -0.137 0.000 1.124 134 Y CA 1.394 59.434 58.100 -0.100 0.000 1.159 134 Y CB -0.087 38.317 38.460 -0.095 0.000 1.008 134 Y HN 0.190 nan 8.280 nan 0.000 0.527 135 L N -0.404 120.695 121.223 -0.206 0.000 2.209 135 L HA 0.192 4.530 4.340 -0.004 0.000 0.207 135 L C 2.191 178.834 176.870 -0.380 0.000 1.094 135 L CA 1.629 56.183 54.840 -0.476 0.000 0.790 135 L CB -0.966 40.514 42.059 -0.964 0.000 0.932 135 L HN 0.493 nan 8.230 nan 0.000 0.447 136 G N -1.580 107.069 108.800 -0.252 0.000 2.199 136 G HA2 -0.315 3.643 3.960 -0.004 0.000 0.254 136 G HA3 -0.315 3.643 3.960 -0.004 0.000 0.254 136 G C 0.208 175.115 174.900 0.011 0.000 0.982 136 G CA 0.373 45.426 45.100 -0.079 0.000 0.632 136 G HN 0.434 nan 8.290 nan 0.000 0.529 137 Y N -1.167 119.126 120.300 -0.011 0.000 2.462 137 Y HA 0.768 5.316 4.550 -0.004 0.000 0.346 137 Y C -2.570 173.331 175.900 0.002 0.000 0.976 137 Y CA -3.382 54.714 58.100 -0.007 0.000 1.044 137 Y CB 0.555 39.008 38.460 -0.012 0.000 1.230 137 Y HN 0.022 nan 8.280 nan 0.000 0.455 138 P HA 0.009 nan 4.420 nan 0.000 0.264 138 P C -0.739 176.632 177.300 0.119 0.000 1.173 138 P CA -0.057 63.100 63.100 0.094 0.000 0.761 138 P CB 0.538 32.292 31.700 0.090 0.000 0.794 139 V N 0.273 120.218 119.914 0.051 0.000 2.495 139 V HA 0.646 4.763 4.120 -0.004 0.000 0.298 139 V C 0.680 176.801 176.094 0.046 0.000 1.031 139 V CA 0.202 62.534 62.300 0.053 0.000 0.871 139 V CB 1.380 33.206 31.823 0.006 0.000 0.988 139 V HN 0.720 nan 8.190 nan 0.000 0.432 140 T N 0.679 115.265 114.554 0.054 0.000 3.075 140 T HA 0.256 4.604 4.350 -0.004 0.000 0.251 140 T C 0.582 175.301 174.700 0.031 0.000 0.979 140 T CA -0.060 62.062 62.100 0.038 0.000 1.033 140 T CB -0.091 68.800 68.868 0.038 0.000 1.104 140 T HN 0.573 nan 8.240 nan 0.000 0.473 141 N N 2.512 121.234 118.700 0.038 0.000 2.472 141 N HA 0.669 5.407 4.740 -0.004 0.000 0.277 141 N C -0.866 174.659 175.510 0.025 0.000 1.081 141 N CA -0.016 53.052 53.050 0.030 0.000 0.973 141 N CB 1.652 40.159 38.487 0.033 0.000 1.105 141 N HN 0.693 nan 8.380 nan 0.000 0.470 142 A N 1.466 124.296 122.820 0.016 0.000 2.572 142 A HA 0.564 4.882 4.320 -0.004 0.000 0.295 142 A C -1.124 176.461 177.584 0.002 0.000 1.072 142 A CA -0.605 51.438 52.037 0.009 0.000 0.691 142 A CB 1.438 20.442 19.000 0.006 0.000 1.291 142 A HN 0.341 nan 8.150 nan 0.000 0.404 143 V N 2.879 122.790 119.914 -0.004 0.000 2.357 143 V HA 0.393 4.511 4.120 -0.004 0.000 0.284 143 V C -0.267 175.818 176.094 -0.015 0.000 1.018 143 V CA -0.167 62.126 62.300 -0.012 0.000 0.841 143 V CB 0.994 32.806 31.823 -0.019 0.000 0.991 143 V HN 0.696 nan 8.190 nan 0.000 0.437 144 I N 3.514 124.075 120.570 -0.015 0.000 2.664 144 I HA 0.453 4.621 4.170 -0.004 0.000 0.308 144 I C 0.443 176.539 176.117 -0.035 0.000 0.984 144 I CA -0.292 60.998 61.300 -0.017 0.000 1.213 144 I CB 1.856 39.854 38.000 -0.003 0.000 1.379 144 I HN 0.409 nan 8.210 nan 0.000 0.501 145 T N 3.865 118.390 114.554 -0.048 0.000 2.856 145 T HA 0.633 4.981 4.350 -0.004 0.000 0.283 145 T C -0.760 173.853 174.700 -0.145 0.000 1.008 145 T CA -0.444 61.603 62.100 -0.089 0.000 0.997 145 T CB 1.608 70.428 68.868 -0.080 0.000 0.992 145 T HN 0.490 nan 8.240 nan 0.000 0.454 146 V N 2.150 121.919 119.914 -0.241 0.000 3.049 146 V HA 0.762 4.880 4.120 -0.004 0.000 0.309 146 V C -3.150 172.547 176.094 -0.661 0.000 1.148 146 V CA -3.077 58.919 62.300 -0.506 0.000 0.990 146 V CB 1.737 33.340 31.823 -0.366 0.000 1.039 146 V HN 0.540 nan 8.190 nan 0.000 0.430 147 P HA 0.270 nan 4.420 nan 0.000 0.268 147 P C 0.744 177.593 177.300 -0.751 0.000 1.208 147 P CA 0.680 63.197 63.100 -0.971 0.000 0.777 147 P CB 0.889 31.638 31.700 -1.585 0.000 0.875 148 A N 2.323 124.886 122.820 -0.427 0.000 2.070 148 A HA -0.184 4.133 4.320 -0.004 0.000 0.220 148 A C 1.507 179.035 177.584 -0.093 0.000 1.159 148 A CA 1.456 53.379 52.037 -0.190 0.000 0.656 148 A CB -1.557 17.405 19.000 -0.064 0.000 0.800 148 A HN 0.765 nan 8.150 nan 0.000 0.453 149 Y N -4.013 116.288 120.300 0.003 0.000 2.490 149 Y HA 0.466 5.013 4.550 -0.004 0.000 0.281 149 Y C 0.511 176.542 175.900 0.218 0.000 1.174 149 Y CA -1.258 56.891 58.100 0.081 0.000 1.295 149 Y CB -0.793 37.702 38.460 0.059 0.000 1.062 149 Y HN 0.135 nan 8.280 nan 0.000 0.522 150 F N 3.949 123.748 119.950 -0.252 0.000 2.572 150 F HA -0.003 4.521 4.527 -0.004 0.000 0.370 150 F C 0.749 176.538 175.800 -0.018 0.000 1.103 150 F CA -0.849 57.084 58.000 -0.111 0.000 1.286 150 F CB 0.475 39.369 39.000 -0.177 0.000 1.105 150 F HN 0.285 nan 8.300 nan 0.000 0.583 151 N N 1.225 119.991 118.700 0.109 0.000 2.405 151 N HA 0.068 4.806 4.740 -0.004 0.000 0.269 151 N C 0.179 175.705 175.510 0.027 0.000 1.249 151 N CA -0.509 52.575 53.050 0.056 0.000 0.974 151 N CB 0.298 38.799 38.487 0.023 0.000 1.204 151 N HN 0.368 nan 8.380 nan 0.000 0.565 152 D N -0.823 119.588 120.400 0.019 0.000 2.123 152 D HA -0.173 4.464 4.640 -0.004 0.000 0.196 152 D C 1.631 177.924 176.300 -0.012 0.000 0.992 152 D CA 1.286 55.293 54.000 0.011 0.000 0.833 152 D CB -0.490 40.316 40.800 0.009 0.000 0.954 152 D HN 0.553 nan 8.370 nan 0.000 0.455 153 S N -0.176 115.504 115.700 -0.033 0.000 2.356 153 S HA -0.212 4.256 4.470 -0.004 0.000 0.223 153 S C 1.879 176.422 174.600 -0.094 0.000 1.032 153 S CA 1.340 59.508 58.200 -0.053 0.000 1.005 153 S CB -0.098 63.070 63.200 -0.054 0.000 0.867 153 S HN 0.245 nan 8.310 nan 0.000 0.449 154 Q N 0.213 119.909 119.800 -0.173 0.000 2.061 154 Q HA -0.139 4.198 4.340 -0.004 0.000 0.204 154 Q C 2.535 178.460 176.000 -0.126 0.000 0.984 154 Q CA 1.717 57.309 55.803 -0.352 0.000 0.846 154 Q CB -0.193 28.001 28.738 -0.907 0.000 0.902 154 Q HN 0.518 nan 8.270 nan 0.000 0.421 155 R N 0.280 120.794 120.500 0.023 0.000 2.082 155 R HA -0.225 4.113 4.340 -0.004 0.000 0.234 155 R C 2.372 178.696 176.300 0.040 0.000 1.136 155 R CA 1.666 57.827 56.100 0.103 0.000 0.935 155 R CB -0.424 29.926 30.300 0.084 0.000 0.842 155 R HN 0.150 nan 8.270 nan 0.000 0.430 156 Q N 0.786 120.590 119.800 0.008 0.000 2.133 156 Q HA -0.198 4.140 4.340 -0.004 0.000 0.208 156 Q C 1.879 177.872 176.000 -0.013 0.000 0.991 156 Q CA 2.347 58.147 55.803 -0.005 0.000 0.867 156 Q CB -0.353 28.375 28.738 -0.016 0.000 0.911 156 Q HN 0.422 nan 8.270 nan 0.000 0.417 157 A N -1.379 121.424 122.820 -0.027 0.000 1.968 157 A HA -0.097 4.221 4.320 -0.004 0.000 0.217 157 A C 2.251 179.835 177.584 -0.000 0.000 1.169 157 A CA 1.647 53.666 52.037 -0.030 0.000 0.638 157 A CB -0.688 18.279 19.000 -0.054 0.000 0.812 157 A HN 0.463 nan 8.150 nan 0.000 0.446 158 T N -0.280 114.291 114.554 0.029 0.000 2.777 158 T HA -0.116 4.232 4.350 -0.004 0.000 0.266 158 T C 1.987 176.710 174.700 0.037 0.000 1.040 158 T CA 1.587 63.726 62.100 0.064 0.000 1.141 158 T CB -0.154 68.795 68.868 0.133 0.000 0.868 158 T HN 0.633 nan 8.240 nan 0.000 0.444 159 K N 1.022 121.438 120.400 0.028 0.000 1.991 159 K HA -0.207 4.110 4.320 -0.004 0.000 0.212 159 K C 1.827 178.431 176.600 0.008 0.000 1.049 159 K CA 2.062 58.358 56.287 0.015 0.000 0.932 159 K CB -0.261 32.245 32.500 0.010 0.000 0.717 159 K HN 0.162 nan 8.250 nan 0.000 0.441 160 D N 0.622 121.022 120.400 -0.001 0.000 2.133 160 D HA -0.228 4.409 4.640 -0.004 0.000 0.192 160 D C 1.875 178.176 176.300 0.001 0.000 1.001 160 D CA 1.697 55.692 54.000 -0.008 0.000 0.844 160 D CB -0.530 40.254 40.800 -0.026 0.000 0.944 160 D HN 0.453 nan 8.370 nan 0.000 0.447 161 A N 0.835 123.660 122.820 0.008 0.000 1.948 161 A HA -0.112 4.206 4.320 -0.004 0.000 0.220 161 A C 2.428 180.020 177.584 0.013 0.000 1.177 161 A CA 2.394 54.440 52.037 0.016 0.000 0.636 161 A CB -1.150 17.863 19.000 0.022 0.000 0.815 161 A HN 0.342 nan 8.150 nan 0.000 0.449 162 G N -0.402 108.405 108.800 0.012 0.000 2.408 162 G HA2 -0.086 3.872 3.960 -0.004 0.000 0.217 162 G HA3 -0.086 3.872 3.960 -0.004 0.000 0.217 162 G C 1.580 176.485 174.900 0.009 0.000 1.150 162 G CA 1.702 46.808 45.100 0.010 0.000 0.776 162 G HN 1.025 nan 8.290 nan 0.000 0.542 163 V N -0.897 119.022 119.914 0.008 0.000 2.667 163 V HA 0.056 4.174 4.120 -0.004 0.000 0.252 163 V C 2.573 178.673 176.094 0.010 0.000 1.065 163 V CA 1.074 63.378 62.300 0.007 0.000 1.083 163 V CB -0.465 31.360 31.823 0.003 0.000 0.692 163 V HN 0.368 nan 8.190 nan 0.000 0.468 164 I N 1.527 122.104 120.570 0.012 0.000 2.252 164 I HA -0.096 4.071 4.170 -0.004 0.000 0.245 164 I C 2.833 178.961 176.117 0.018 0.000 1.102 164 I CA 1.530 62.842 61.300 0.019 0.000 1.385 164 I CB -0.621 37.396 38.000 0.029 0.000 1.064 164 I HN 0.373 nan 8.210 nan 0.000 0.414 165 A N 0.487 123.314 122.820 0.013 0.000 2.216 165 A HA 0.114 4.431 4.320 -0.004 0.000 0.214 165 A C 1.860 179.450 177.584 0.009 0.000 1.160 165 A CA 1.099 53.140 52.037 0.008 0.000 0.725 165 A CB -0.812 18.190 19.000 0.003 0.000 0.784 165 A HN 0.644 nan 8.150 nan 0.000 0.472 166 G N -2.041 106.766 108.800 0.012 0.000 2.131 166 G HA2 -0.170 3.787 3.960 -0.004 0.000 0.223 166 G HA3 -0.170 3.787 3.960 -0.004 0.000 0.223 166 G C -0.104 174.804 174.900 0.013 0.000 0.990 166 G CA 0.186 45.294 45.100 0.013 0.000 0.671 166 G HN 0.456 nan 8.290 nan 0.000 0.521 167 L N 0.165 121.395 121.223 0.012 0.000 2.334 167 L HA 0.566 4.904 4.340 -0.004 0.000 0.273 167 L C 0.250 177.127 176.870 0.011 0.000 1.013 167 L CA -1.261 53.587 54.840 0.012 0.000 0.816 167 L CB 1.781 43.846 42.059 0.010 0.000 1.278 167 L HN 0.187 nan 8.230 nan 0.000 0.431 168 N N 1.515 120.223 118.700 0.013 0.000 2.414 168 N HA 0.289 5.027 4.740 -0.004 0.000 0.256 168 N C -0.701 174.815 175.510 0.010 0.000 1.029 168 N CA -0.639 52.417 53.050 0.011 0.000 0.948 168 N CB 1.424 39.919 38.487 0.013 0.000 1.102 168 N HN 0.366 nan 8.380 nan 0.000 0.496 169 V N 3.214 123.132 119.914 0.007 0.000 2.352 169 V HA 0.182 4.299 4.120 -0.004 0.000 0.253 169 V C 1.278 177.374 176.094 0.004 0.000 1.083 169 V CA -0.515 61.788 62.300 0.006 0.000 0.993 169 V CB -0.104 31.723 31.823 0.005 0.000 1.111 169 V HN 0.567 nan 8.190 nan 0.000 0.490 170 L N 2.937 124.163 121.223 0.004 0.000 2.013 170 L HA 0.068 4.405 4.340 -0.004 0.000 0.212 170 L C 1.490 178.359 176.870 -0.000 0.000 1.073 170 L CA 1.864 56.705 54.840 0.002 0.000 0.753 170 L CB -0.805 41.254 42.059 0.001 0.000 0.890 170 L HN 0.937 nan 8.230 nan 0.000 0.432 171 R N -1.915 118.583 120.500 -0.003 0.000 2.825 171 R HA 0.408 4.745 4.340 -0.004 0.000 0.274 171 R C -1.919 174.374 176.300 -0.010 0.000 1.026 171 R CA -0.544 55.553 56.100 -0.006 0.000 0.867 171 R CB 0.775 31.071 30.300 -0.008 0.000 1.268 171 R HN -0.083 nan 8.270 nan 0.000 0.491 172 I N 5.622 126.186 120.570 -0.010 0.000 2.382 172 I HA 0.411 4.578 4.170 -0.004 0.000 0.286 172 I C 0.064 176.162 176.117 -0.032 0.000 1.002 172 I CA -0.766 60.525 61.300 -0.016 0.000 1.135 172 I CB 1.343 39.345 38.000 0.004 0.000 1.288 172 I HN 0.464 nan 8.210 nan 0.000 0.448 173 I N 3.097 123.633 120.570 -0.057 0.000 2.846 173 I HA 0.571 4.739 4.170 -0.004 0.000 0.307 173 I C -0.332 175.712 176.117 -0.120 0.000 1.053 173 I CA -0.995 60.255 61.300 -0.083 0.000 1.050 173 I CB 1.682 39.623 38.000 -0.098 0.000 1.239 173 I HN 0.333 nan 8.210 nan 0.000 0.439 174 N N 3.094 121.710 118.700 -0.140 0.000 2.479 174 N HA 0.038 4.776 4.740 -0.004 0.000 0.257 174 N C 0.512 175.916 175.510 -0.177 0.000 1.232 174 N CA -0.017 52.928 53.050 -0.176 0.000 0.920 174 N CB 1.063 39.458 38.487 -0.154 0.000 1.105 174 N HN 0.716 nan 8.380 nan 0.000 0.444 175 E N 1.942 122.029 120.200 -0.189 0.000 2.038 175 E HA -0.159 4.189 4.350 -0.004 0.000 0.195 175 E C -0.763 175.770 176.600 -0.112 0.000 1.000 175 E CA 1.128 57.443 56.400 -0.141 0.000 0.803 175 E CB -0.776 28.836 29.700 -0.148 0.000 0.750 175 E HN 0.581 nan 8.360 nan 0.000 0.448 176 P HA -0.174 nan 4.420 nan 0.000 0.216 176 P C 1.203 178.430 177.300 -0.121 0.000 1.150 176 P CA 1.550 64.605 63.100 -0.075 0.000 0.843 176 P CB -0.096 31.572 31.700 -0.054 0.000 0.787 177 T N -0.094 114.329 114.554 -0.219 0.000 2.867 177 T HA -0.004 4.343 4.350 -0.004 0.000 0.268 177 T C 2.077 176.535 174.700 -0.403 0.000 1.057 177 T CA 1.427 63.245 62.100 -0.471 0.000 1.136 177 T CB -0.626 67.906 68.868 -0.560 0.000 0.874 177 T HN 0.116 nan 8.240 nan 0.000 0.466 178 A N 1.365 124.055 122.820 -0.217 0.000 1.930 178 A HA 0.261 4.578 4.320 -0.004 0.000 0.217 178 A C 2.622 180.180 177.584 -0.043 0.000 1.175 178 A CA 1.572 53.537 52.037 -0.121 0.000 0.627 178 A CB -0.974 17.982 19.000 -0.074 0.000 0.815 178 A HN 0.487 nan 8.150 nan 0.000 0.443 179 A N 0.117 122.926 122.820 -0.017 0.000 1.877 179 A HA 0.144 4.462 4.320 -0.004 0.000 0.216 179 A C 2.537 180.210 177.584 0.149 0.000 1.186 179 A CA 2.171 54.257 52.037 0.082 0.000 0.620 179 A CB -1.155 17.895 19.000 0.084 0.000 0.822 179 A HN 1.066 nan 8.150 nan 0.000 0.443 180 A N 0.046 122.912 122.820 0.076 0.000 1.892 180 A HA -0.159 4.158 4.320 -0.004 0.000 0.218 180 A C 2.143 179.849 177.584 0.203 0.000 1.188 180 A CA 1.720 53.857 52.037 0.167 0.000 0.631 180 A CB -0.715 18.426 19.000 0.234 0.000 0.822 180 A HN 0.524 nan 8.150 nan 0.000 0.447 181 I N -0.292 120.329 120.570 0.086 0.000 2.179 181 I HA -0.298 3.870 4.170 -0.004 0.000 0.242 181 I C 2.984 179.155 176.117 0.090 0.000 1.088 181 I CA 1.035 62.400 61.300 0.109 0.000 1.357 181 I CB -0.479 37.529 38.000 0.013 0.000 1.051 181 I HN 0.371 nan 8.210 nan 0.000 0.409 182 A N 0.222 123.071 122.820 0.049 0.000 1.958 182 A HA -0.255 4.062 4.320 -0.004 0.000 0.221 182 A C 1.942 179.359 177.584 -0.277 0.000 1.178 182 A CA 1.843 53.818 52.037 -0.104 0.000 0.642 182 A CB -0.956 17.923 19.000 -0.202 0.000 0.816 182 A HN 0.528 nan 8.150 nan 0.000 0.453 183 Y N -1.210 119.059 120.300 -0.052 0.000 2.457 183 Y HA 0.354 4.901 4.550 -0.004 0.000 0.263 183 Y C 1.809 177.712 175.900 0.004 0.000 1.164 183 Y CA 0.289 58.364 58.100 -0.043 0.000 1.274 183 Y CB 0.108 38.550 38.460 -0.031 0.000 1.097 183 Y HN 0.452 nan 8.280 nan 0.000 0.523 184 G N 0.606 109.495 108.800 0.147 0.000 2.168 184 G HA2 -0.316 3.641 3.960 -0.004 0.000 0.257 184 G HA3 -0.316 3.641 3.960 -0.004 0.000 0.257 184 G C 0.888 175.864 174.900 0.127 0.000 0.997 184 G CA 0.546 45.719 45.100 0.123 0.000 0.708 184 G HN 0.459 nan 8.290 nan 0.000 0.520 185 L N 0.490 121.812 121.223 0.166 0.000 2.651 185 L HA 0.023 4.361 4.340 -0.004 0.000 0.236 185 L C 2.039 178.939 176.870 0.050 0.000 1.173 185 L CA 1.437 56.343 54.840 0.110 0.000 0.843 185 L CB -0.289 41.848 42.059 0.131 0.000 0.964 185 L HN 0.483 nan 8.230 nan 0.000 0.454 186 D N -0.761 119.694 120.400 0.091 0.000 2.368 186 D HA -0.041 4.597 4.640 -0.004 0.000 0.218 186 D C 1.063 177.341 176.300 -0.036 0.000 1.112 186 D CA -0.053 53.918 54.000 -0.048 0.000 0.834 186 D CB 0.121 40.983 40.800 0.103 0.000 0.953 186 D HN 0.237 nan 8.370 nan 0.000 0.505 187 R N 0.032 120.530 120.500 -0.003 0.000 2.748 187 R HA 0.213 4.550 4.340 -0.004 0.000 0.395 187 R C 0.223 176.514 176.300 -0.014 0.000 1.128 187 R CA -0.231 55.866 56.100 -0.006 0.000 1.042 187 R CB 0.782 31.093 30.300 0.018 0.000 1.392 187 R HN 0.031 nan 8.270 nan 0.000 0.582 192 E N 0.561 120.684 120.200 -0.128 0.000 2.092 192 E HA 0.486 4.833 4.350 -0.004 0.000 0.271 192 E C -0.400 176.044 176.600 -0.259 0.000 0.919 192 E CA -0.678 55.634 56.400 -0.146 0.000 0.760 192 E CB 0.593 30.242 29.700 -0.085 0.000 1.106 192 E HN 0.329 nan 8.360 nan 0.000 0.408 193 R N 3.168 123.498 120.500 -0.284 0.000 2.711 193 R HA 0.402 4.739 4.340 -0.004 0.000 0.284 193 R C -0.671 175.527 176.300 -0.171 0.000 0.968 193 R CA -0.807 55.027 56.100 -0.444 0.000 0.924 193 R CB 1.264 31.367 30.300 -0.330 0.000 1.162 193 R HN 0.549 nan 8.270 nan 0.000 0.465 194 N N 0.439 119.144 118.700 0.010 0.000 2.511 194 N HA 0.218 4.956 4.740 -0.004 0.000 0.249 194 N C -1.119 174.481 175.510 0.150 0.000 0.971 194 N CA -0.368 52.777 53.050 0.158 0.000 0.938 194 N CB 2.164 40.810 38.487 0.265 0.000 1.131 194 N HN 0.112 nan 8.380 nan 0.000 0.505 195 V N 4.725 124.694 119.914 0.091 0.000 2.459 195 V HA 0.495 4.612 4.120 -0.004 0.000 0.295 195 V C -0.740 175.390 176.094 0.059 0.000 1.029 195 V CA -0.694 61.644 62.300 0.065 0.000 0.874 195 V CB 1.447 33.312 31.823 0.069 0.000 0.985 195 V HN 0.509 nan 8.190 nan 0.000 0.438 196 L N 7.398 128.629 121.223 0.013 0.000 2.307 196 L HA 0.629 4.966 4.340 -0.004 0.000 0.284 196 L C -0.956 175.927 176.870 0.022 0.000 1.023 196 L CA -0.621 54.237 54.840 0.030 0.000 0.810 196 L CB 1.379 43.449 42.059 0.019 0.000 1.231 196 L HN 0.542 nan 8.230 nan 0.000 0.423 197 I N 5.284 125.888 120.570 0.057 0.000 2.339 197 I HA 0.221 4.388 4.170 -0.004 0.000 0.290 197 I C -0.649 175.544 176.117 0.128 0.000 0.994 197 I CA -0.237 61.104 61.300 0.069 0.000 1.191 197 I CB 1.088 39.109 38.000 0.035 0.000 1.343 197 I HN 0.517 nan 8.210 nan 0.000 0.458 198 F N 6.322 126.280 119.950 0.012 0.000 2.332 198 F HA 0.359 4.884 4.527 -0.004 0.000 0.368 198 F C -0.094 175.784 175.800 0.129 0.000 1.110 198 F CA -0.350 57.703 58.000 0.089 0.000 1.087 198 F CB 0.568 39.637 39.000 0.115 0.000 1.235 198 F HN 0.386 nan 8.300 nan 0.000 0.470 199 D N 7.148 127.519 120.400 -0.047 0.000 2.461 199 D HA 0.230 4.867 4.640 -0.004 0.000 0.240 199 D C -1.754 174.621 176.300 0.125 0.000 1.094 199 D CA -0.324 53.701 54.000 0.042 0.000 0.868 199 D CB 1.192 41.988 40.800 -0.006 0.000 1.062 199 D HN 0.510 nan 8.370 nan 0.000 0.530 200 L N 3.596 124.955 121.223 0.227 0.000 2.319 200 L HA 0.843 5.181 4.340 -0.004 0.000 0.281 200 L C -0.438 176.569 176.870 0.229 0.000 1.005 200 L CA -0.026 54.984 54.840 0.284 0.000 0.828 200 L CB 1.568 43.722 42.059 0.158 0.000 1.227 200 L HN 0.437 nan 8.230 nan 0.000 0.415 201 G N 2.340 111.259 108.800 0.197 0.000 2.657 201 G HA2 0.546 4.504 3.960 -0.004 0.000 0.303 201 G HA3 0.546 4.504 3.960 -0.004 0.000 0.303 201 G C -0.115 174.876 174.900 0.152 0.000 1.457 201 G CA 0.210 45.433 45.100 0.204 0.000 0.982 201 G HN 1.254 nan 8.290 nan 0.000 0.583 202 G N 1.080 109.993 108.800 0.187 0.000 3.487 202 G HA2 0.142 4.100 3.960 -0.004 0.000 0.295 202 G HA3 0.142 4.100 3.960 -0.004 0.000 0.295 202 G C 1.266 176.141 174.900 -0.042 0.000 1.454 202 G CA 1.421 46.510 45.100 -0.019 0.000 1.039 202 G HN 2.229 nan 8.290 nan 0.000 0.624 203 G N -0.211 108.565 108.800 -0.040 0.000 2.989 203 G HA2 0.576 4.534 3.960 -0.004 0.000 0.221 203 G HA3 0.576 4.534 3.960 -0.004 0.000 0.221 203 G C 0.526 175.450 174.900 0.041 0.000 1.050 203 G CA 1.675 46.790 45.100 0.026 0.000 0.913 203 G HN 1.813 nan 8.290 nan 0.000 0.587 204 T N -1.772 112.805 114.554 0.039 0.000 2.908 204 T HA 0.701 5.048 4.350 -0.004 0.000 0.290 204 T C -1.585 173.194 174.700 0.132 0.000 1.034 204 T CA -0.997 61.135 62.100 0.053 0.000 1.010 204 T CB 2.583 71.471 68.868 0.034 0.000 1.068 204 T HN 0.180 nan 8.240 nan 0.000 0.481 205 F N 2.192 122.104 119.950 -0.063 0.000 2.499 205 F HA 0.636 5.161 4.527 -0.004 0.000 0.333 205 F C -1.554 174.181 175.800 -0.107 0.000 1.138 205 F CA -1.376 56.564 58.000 -0.100 0.000 0.945 205 F CB 1.392 40.325 39.000 -0.112 0.000 1.181 205 F HN 0.613 nan 8.300 nan 0.000 0.435 206 D N 5.365 125.424 120.400 -0.569 0.000 2.646 206 D HA 0.514 5.152 4.640 -0.004 0.000 0.245 206 D C -1.113 174.790 176.300 -0.661 0.000 1.099 206 D CA -0.215 53.456 54.000 -0.548 0.000 0.849 206 D CB 2.948 43.663 40.800 -0.141 0.000 1.448 206 D HN 0.276 nan 8.370 nan 0.000 0.489 207 V N 1.423 121.013 119.914 -0.541 0.000 2.540 207 V HA 0.543 4.661 4.120 -0.004 0.000 0.302 207 V C -0.252 175.774 176.094 -0.114 0.000 1.035 207 V CA -0.397 61.716 62.300 -0.312 0.000 0.873 207 V CB 1.894 33.560 31.823 -0.261 0.000 0.992 207 V HN 0.525 nan 8.190 nan 0.000 0.428 208 S N 5.077 120.757 115.700 -0.032 0.000 2.536 208 S HA 0.726 5.193 4.470 -0.004 0.000 0.287 208 S C -0.773 173.856 174.600 0.048 0.000 1.101 208 S CA -0.492 57.714 58.200 0.011 0.000 0.950 208 S CB 1.860 65.060 63.200 0.001 0.000 1.056 208 S HN 0.530 nan 8.310 nan 0.000 0.481 209 I N 3.072 123.681 120.570 0.064 0.000 2.406 209 I HA 0.492 4.660 4.170 -0.004 0.000 0.290 209 I C -0.986 175.183 176.117 0.087 0.000 0.999 209 I CA -0.555 60.796 61.300 0.085 0.000 1.124 209 I CB 1.275 39.335 38.000 0.101 0.000 1.289 209 I HN 0.335 nan 8.210 nan 0.000 0.441 210 L N 4.753 126.037 121.223 0.102 0.000 2.333 210 L HA 0.639 4.977 4.340 -0.004 0.000 0.263 210 L C -0.512 176.421 176.870 0.106 0.000 1.014 210 L CA -0.688 54.228 54.840 0.127 0.000 0.820 210 L CB 2.436 44.616 42.059 0.202 0.000 1.352 210 L HN 0.415 nan 8.230 nan 0.000 0.421 211 T N 2.371 116.976 114.554 0.085 0.000 2.809 211 T HA 0.580 4.927 4.350 -0.004 0.000 0.284 211 T C -0.334 174.338 174.700 -0.046 0.000 0.992 211 T CA -0.244 61.870 62.100 0.022 0.000 0.957 211 T CB 0.947 69.827 68.868 0.019 0.000 0.942 211 T HN 0.259 nan 8.240 nan 0.000 0.439 212 I N 3.297 123.784 120.570 -0.139 0.000 2.328 212 I HA 0.315 4.483 4.170 -0.004 0.000 0.287 212 I C -0.245 175.721 176.117 -0.251 0.000 1.012 212 I CA -0.625 60.474 61.300 -0.334 0.000 1.195 212 I CB 1.035 38.764 38.000 -0.452 0.000 1.350 212 I HN 0.448 nan 8.210 nan 0.000 0.464 213 D N 7.360 127.627 120.400 -0.222 0.000 2.472 213 D HA 0.093 4.731 4.640 -0.004 0.000 0.234 213 D C -0.287 175.920 176.300 -0.155 0.000 1.088 213 D CA -0.183 53.726 54.000 -0.151 0.000 0.882 213 D CB 0.537 41.280 40.800 -0.095 0.000 1.037 213 D HN 0.472 nan 8.370 nan 0.000 0.520 214 D N 3.320 123.628 120.400 -0.152 0.000 3.400 214 D HA -0.178 4.459 4.640 -0.004 0.000 0.226 214 D C 1.233 177.445 176.300 -0.148 0.000 1.152 214 D CA 1.800 55.725 54.000 -0.125 0.000 1.008 214 D CB -0.894 39.858 40.800 -0.081 0.000 0.866 214 D HN 0.795 nan 8.370 nan 0.000 0.402 215 G N 1.878 110.553 108.800 -0.209 0.000 2.343 215 G HA2 -0.319 3.639 3.960 -0.004 0.000 0.264 215 G HA3 -0.319 3.639 3.960 -0.004 0.000 0.264 215 G C 0.587 175.327 174.900 -0.268 0.000 0.989 215 G CA 0.607 45.580 45.100 -0.212 0.000 0.627 215 G HN 0.627 nan 8.290 nan 0.000 0.549 216 I N 1.212 121.632 120.570 -0.250 0.000 2.325 216 I HA 0.499 4.667 4.170 -0.004 0.000 0.291 216 I C 0.113 176.082 176.117 -0.247 0.000 1.019 216 I CA -1.385 59.823 61.300 -0.152 0.000 1.302 216 I CB 0.116 38.074 38.000 -0.070 0.000 1.401 216 I HN -0.051 nan 8.210 nan 0.000 0.485 217 F N 4.497 124.445 119.950 -0.003 0.000 2.404 217 F HA 0.412 4.937 4.527 -0.004 0.000 0.339 217 F C 0.701 176.502 175.800 0.002 0.000 1.105 217 F CA -0.419 57.581 58.000 -0.001 0.000 1.087 217 F CB 1.137 40.137 39.000 -0.001 0.000 1.143 217 F HN 0.444 nan 8.300 nan 0.000 0.491 218 E N 2.632 122.941 120.200 0.182 0.000 2.281 218 E HA 0.387 4.735 4.350 -0.004 0.000 0.266 218 E C -1.646 175.016 176.600 0.104 0.000 0.893 218 E CA -0.615 55.852 56.400 0.112 0.000 0.798 218 E CB 1.627 31.365 29.700 0.062 0.000 1.245 218 E HN 0.395 nan 8.360 nan 0.000 0.410 219 V N 5.881 125.847 119.914 0.088 0.000 2.485 219 V HA 0.009 4.126 4.120 -0.004 0.000 0.287 219 V C 1.149 177.283 176.094 0.066 0.000 1.022 219 V CA 0.215 62.559 62.300 0.073 0.000 1.067 219 V CB 0.872 32.728 31.823 0.055 0.000 0.967 219 V HN 0.692 nan 8.190 nan 0.000 0.479 220 K N 3.107 123.548 120.400 0.068 0.000 2.276 220 K HA 0.501 4.818 4.320 -0.004 0.000 0.198 220 K C 0.436 177.073 176.600 0.060 0.000 1.052 220 K CA 1.007 57.331 56.287 0.063 0.000 0.984 220 K CB 0.847 33.388 32.500 0.068 0.000 0.836 220 K HN 0.815 nan 8.250 nan 0.000 0.490 221 A N 0.476 123.334 122.820 0.062 0.000 2.567 221 A HA 0.499 4.817 4.320 -0.004 0.000 0.291 221 A C -1.090 176.526 177.584 0.054 0.000 1.048 221 A CA -0.455 51.617 52.037 0.057 0.000 0.661 221 A CB 1.037 20.072 19.000 0.057 0.000 1.288 221 A HN 0.091 nan 8.150 nan 0.000 0.424 222 T N -1.600 112.981 114.554 0.045 0.000 2.894 222 T HA 1.027 5.375 4.350 -0.004 0.000 0.309 222 T C -0.492 174.197 174.700 -0.018 0.000 1.208 222 T CA 0.072 62.190 62.100 0.030 0.000 1.016 222 T CB 1.473 70.402 68.868 0.101 0.000 1.192 222 T HN 2.601 nan 8.240 nan 0.000 0.491 223 A N 0.170 122.942 122.820 -0.080 0.000 2.601 223 A HA 1.045 5.362 4.320 -0.004 0.000 0.291 223 A C -0.088 177.355 177.584 -0.234 0.000 1.075 223 A CA -0.224 51.742 52.037 -0.119 0.000 0.671 223 A CB 1.080 20.043 19.000 -0.062 0.000 1.277 223 A HN 2.203 nan 8.150 nan 0.000 0.417 224 G N -0.588 108.078 108.800 -0.224 0.000 2.348 224 G HA2 0.509 4.466 3.960 -0.004 0.000 0.296 224 G HA3 0.509 4.466 3.960 -0.004 0.000 0.296 224 G C -2.417 172.433 174.900 -0.084 0.000 1.258 224 G CA 0.237 45.151 45.100 -0.311 0.000 0.868 224 G HN 0.902 nan 8.290 nan 0.000 0.488 225 D N -0.065 120.342 120.400 0.013 0.000 2.602 225 D HA 0.424 5.062 4.640 -0.004 0.000 0.245 225 D C 1.466 177.774 176.300 0.013 0.000 1.325 225 D CA 0.286 54.334 54.000 0.081 0.000 0.952 225 D CB 1.614 42.546 40.800 0.220 0.000 1.317 225 D HN 0.460 nan 8.370 nan 0.000 0.577 226 T N 0.108 114.608 114.554 -0.090 0.000 3.007 226 T HA -0.077 4.270 4.350 -0.004 0.000 0.270 226 T C 0.872 175.332 174.700 -0.401 0.000 1.107 226 T CA 0.943 62.900 62.100 -0.238 0.000 1.118 226 T CB -0.051 68.624 68.868 -0.323 0.000 0.889 226 T HN 0.419 nan 8.240 nan 0.000 0.506 227 H N -0.112 118.993 119.070 0.058 0.000 2.587 227 H HA 0.519 5.072 4.556 -0.004 0.000 0.245 227 H C -0.976 174.371 175.328 0.032 0.000 1.238 227 H CA -0.798 55.289 56.048 0.065 0.000 0.963 227 H CB 0.395 30.199 29.762 0.069 0.000 1.904 227 H HN 0.236 nan 8.280 nan 0.000 0.584 228 L N 0.700 121.977 121.223 0.089 0.000 2.356 228 L HA 0.731 5.069 4.340 -0.004 0.000 0.277 228 L C -0.165 176.686 176.870 -0.031 0.000 0.996 228 L CA -0.144 54.706 54.840 0.017 0.000 0.822 228 L CB 1.743 43.838 42.059 0.060 0.000 1.256 228 L HN 0.314 nan 8.230 nan 0.000 0.413 229 G N 1.943 110.619 108.800 -0.208 0.000 2.506 229 G HA2 0.406 4.363 3.960 -0.004 0.000 0.292 229 G HA3 0.406 4.363 3.960 -0.004 0.000 0.292 229 G C 0.298 174.912 174.900 -0.476 0.000 1.425 229 G CA -0.156 44.826 45.100 -0.197 0.000 0.788 229 G HN 0.833 nan 8.290 nan 0.000 0.490 230 G N -0.553 108.162 108.800 -0.142 0.000 2.507 230 G HA2 -0.168 3.790 3.960 -0.004 0.000 0.221 230 G HA3 -0.168 3.790 3.960 -0.004 0.000 0.221 230 G C 1.189 176.081 174.900 -0.013 0.000 1.119 230 G CA 1.675 46.795 45.100 0.034 0.000 0.751 230 G HN 0.676 nan 8.290 nan 0.000 0.574 231 E N 0.257 120.441 120.200 -0.027 0.000 2.150 231 E HA -0.087 4.260 4.350 -0.004 0.000 0.193 231 E C 1.956 178.535 176.600 -0.034 0.000 0.985 231 E CA 0.806 57.220 56.400 0.023 0.000 0.814 231 E CB 0.008 29.732 29.700 0.039 0.000 0.752 231 E HN 0.402 nan 8.360 nan 0.000 0.466 232 D N 0.218 120.495 120.400 -0.207 0.000 2.117 232 D HA -0.141 4.497 4.640 -0.004 0.000 0.198 232 D C 1.800 178.083 176.300 -0.029 0.000 0.982 232 D CA 0.991 54.885 54.000 -0.177 0.000 0.828 232 D CB -0.257 40.361 40.800 -0.303 0.000 0.967 232 D HN 0.241 nan 8.370 nan 0.000 0.464 233 F N 1.590 121.624 119.950 0.140 0.000 2.134 233 F HA -0.150 4.375 4.527 -0.004 0.000 0.299 233 F C 2.312 178.248 175.800 0.226 0.000 1.097 233 F CA 0.293 58.407 58.000 0.189 0.000 1.264 233 F CB -0.172 39.043 39.000 0.357 0.000 1.001 233 F HN -0.180 nan 8.300 nan 0.000 0.479 234 D N 0.454 121.062 120.400 0.347 0.000 2.092 234 D HA -0.171 4.467 4.640 -0.004 0.000 0.193 234 D C 1.868 178.286 176.300 0.196 0.000 0.994 234 D CA 1.175 55.327 54.000 0.253 0.000 0.828 234 D CB -0.703 40.204 40.800 0.180 0.000 0.963 234 D HN 0.195 nan 8.370 nan 0.000 0.450 235 N N 0.813 119.595 118.700 0.137 0.000 2.149 235 N HA -0.143 4.595 4.740 -0.004 0.000 0.188 235 N C 1.853 177.429 175.510 0.110 0.000 1.019 235 N CA 0.645 53.755 53.050 0.101 0.000 0.857 235 N CB -0.218 38.303 38.487 0.057 0.000 0.997 235 N HN 0.258 nan 8.380 nan 0.000 0.426 236 R N 0.529 121.103 120.500 0.123 0.000 2.081 236 R HA 0.046 4.384 4.340 -0.004 0.000 0.235 236 R C 2.323 178.689 176.300 0.110 0.000 1.131 236 R CA 0.718 56.873 56.100 0.091 0.000 0.960 236 R CB -0.271 30.062 30.300 0.056 0.000 0.856 236 R HN 0.204 nan 8.270 nan 0.000 0.436 237 L N -0.066 121.264 121.223 0.179 0.000 2.093 237 L HA -0.167 4.171 4.340 -0.004 0.000 0.208 237 L C 2.293 179.304 176.870 0.236 0.000 1.085 237 L CA 0.883 55.830 54.840 0.179 0.000 0.755 237 L CB -0.315 41.922 42.059 0.296 0.000 0.904 237 L HN 0.061 nan 8.230 nan 0.000 0.435 238 V N 0.149 120.206 119.914 0.239 0.000 2.216 238 V HA -0.294 3.824 4.120 -0.004 0.000 0.243 238 V C 2.188 178.388 176.094 0.177 0.000 1.044 238 V CA 2.053 64.495 62.300 0.236 0.000 0.995 238 V CB -0.673 31.241 31.823 0.151 0.000 0.633 238 V HN 0.468 nan 8.190 nan 0.000 0.446 239 N N -0.291 118.477 118.700 0.113 0.000 2.133 239 N HA -0.259 4.479 4.740 -0.004 0.000 0.193 239 N C 1.740 177.293 175.510 0.072 0.000 1.012 239 N CA 2.097 55.191 53.050 0.073 0.000 0.871 239 N CB -0.673 37.847 38.487 0.054 0.000 1.011 239 N HN 0.739 nan 8.380 nan 0.000 0.435 240 H N -0.480 118.560 119.070 -0.050 0.000 2.290 240 H HA -0.042 4.511 4.556 -0.004 0.000 0.298 240 H C 1.410 176.674 175.328 -0.108 0.000 1.087 240 H CA 1.690 57.640 56.048 -0.164 0.000 1.291 240 H CB -0.414 29.123 29.762 -0.374 0.000 1.369 240 H HN 0.145 nan 8.280 nan 0.000 0.492 241 F N -0.803 119.214 119.950 0.112 0.000 2.558 241 F HA -0.004 4.521 4.527 -0.004 0.000 0.298 241 F C 2.401 178.252 175.800 0.085 0.000 1.119 241 F CA 0.416 58.511 58.000 0.158 0.000 1.451 241 F CB -0.373 38.839 39.000 0.353 0.000 1.091 241 F HN 0.073 nan 8.300 nan 0.000 0.563 242 V N -0.177 119.831 119.914 0.157 0.000 2.283 242 V HA -0.226 3.892 4.120 -0.004 0.000 0.243 242 V C 2.135 178.253 176.094 0.040 0.000 1.039 242 V CA 1.799 64.119 62.300 0.033 0.000 1.016 242 V CB -0.495 31.323 31.823 -0.008 0.000 0.650 242 V HN 0.227 nan 8.190 nan 0.000 0.449 243 E N -0.078 120.130 120.200 0.013 0.000 2.118 243 E HA -0.292 4.055 4.350 -0.004 0.000 0.195 243 E C 2.215 178.813 176.600 -0.004 0.000 0.992 243 E CA 1.485 57.879 56.400 -0.009 0.000 0.804 243 E CB -0.123 29.559 29.700 -0.030 0.000 0.741 243 E HN 0.708 nan 8.360 nan 0.000 0.458 244 E N 0.086 120.288 120.200 0.003 0.000 2.204 244 E HA -0.196 4.152 4.350 -0.004 0.000 0.194 244 E C 1.688 178.365 176.600 0.128 0.000 0.989 244 E CA 0.582 57.024 56.400 0.070 0.000 0.824 244 E CB -0.065 29.742 29.700 0.177 0.000 0.756 244 E HN 0.213 nan 8.360 nan 0.000 0.477 245 F N 1.597 121.499 119.950 -0.079 0.000 2.206 245 F HA 0.022 4.547 4.527 -0.004 0.000 0.298 245 F C 1.805 177.547 175.800 -0.097 0.000 1.090 245 F CA 1.182 59.055 58.000 -0.212 0.000 1.323 245 F CB 0.182 38.895 39.000 -0.479 0.000 1.028 245 F HN -0.121 nan 8.300 nan 0.000 0.492 246 K N -0.218 120.203 120.400 0.035 0.000 2.515 246 K HA -0.128 4.190 4.320 -0.004 0.000 0.196 246 K C 2.155 178.712 176.600 -0.071 0.000 1.038 246 K CA 0.435 56.712 56.287 -0.016 0.000 0.967 246 K CB -0.072 32.427 32.500 -0.003 0.000 0.780 246 K HN 0.236 nan 8.250 nan 0.000 0.483 247 R N 1.779 122.223 120.500 -0.094 0.000 2.064 247 R HA -0.002 4.336 4.340 -0.004 0.000 0.221 247 R C 1.257 177.445 176.300 -0.187 0.000 1.136 247 R CA 1.118 57.156 56.100 -0.103 0.000 0.980 247 R CB 0.222 30.485 30.300 -0.063 0.000 0.876 247 R HN 0.008 nan 8.270 nan 0.000 0.437 248 K N -0.732 119.474 120.400 -0.323 0.000 2.426 248 K HA 0.034 4.351 4.320 -0.004 0.000 0.193 248 K C 0.563 176.599 176.600 -0.939 0.000 1.028 248 K CA 0.525 56.463 56.287 -0.582 0.000 1.047 248 K CB 0.354 32.456 32.500 -0.664 0.000 0.821 248 K HN 0.366 nan 8.250 nan 0.000 0.513 249 H N -0.235 118.624 119.070 -0.352 0.000 3.650 249 H HA 0.158 4.712 4.556 -0.002 0.000 0.260 249 H C -0.423 174.797 175.328 -0.179 0.000 1.194 249 H CA -0.206 55.635 56.048 -0.345 0.000 1.135 249 H CB 0.898 30.227 29.762 -0.721 0.000 1.612 249 H HN -0.074 nan 8.280 nan 0.000 0.703 250 K N 1.532 121.892 120.400 -0.066 0.000 3.257 250 K HA -0.189 4.128 4.320 -0.004 0.000 0.270 250 K C -0.363 176.261 176.600 0.041 0.000 0.984 250 K CA 0.688 56.968 56.287 -0.012 0.000 0.739 250 K CB -1.642 30.856 32.500 -0.004 0.000 1.351 250 K HN 0.530 nan 8.250 nan 0.000 0.463 251 K N -0.010 120.425 120.400 0.058 0.000 2.551 251 K HA 0.280 4.598 4.320 -0.004 0.000 0.269 251 K C -1.288 175.297 176.600 -0.025 0.000 0.949 251 K CA -0.991 55.338 56.287 0.070 0.000 0.849 251 K CB 1.842 34.464 32.500 0.203 0.000 1.411 251 K HN 0.008 nan 8.250 nan 0.000 0.432 252 D N 2.754 123.073 120.400 -0.135 0.000 2.441 252 D HA 0.200 4.837 4.640 -0.004 0.000 0.231 252 D C 0.741 176.777 176.300 -0.440 0.000 1.073 252 D CA -0.649 53.229 54.000 -0.203 0.000 0.850 252 D CB 0.764 41.505 40.800 -0.098 0.000 1.062 252 D HN 0.601 nan 8.370 nan 0.000 0.524 253 I N 1.217 121.417 120.570 -0.617 0.000 3.059 253 I HA -0.033 4.134 4.170 -0.004 0.000 0.270 253 I C 1.595 177.515 176.117 -0.328 0.000 1.238 253 I CA 0.284 61.126 61.300 -0.763 0.000 1.478 253 I CB -0.288 37.171 38.000 -0.901 0.000 1.097 253 I HN 0.236 nan 8.210 nan 0.000 0.455 254 S N 0.823 116.391 115.700 -0.221 0.000 2.504 254 S HA -0.202 4.266 4.470 -0.004 0.000 0.257 254 S C 1.678 176.239 174.600 -0.066 0.000 0.986 254 S CA 1.220 59.352 58.200 -0.113 0.000 0.965 254 S CB -0.496 62.658 63.200 -0.076 0.000 0.744 254 S HN 0.623 nan 8.310 nan 0.000 0.523 255 Q N 0.678 120.444 119.800 -0.058 0.000 2.281 255 Q HA 0.294 4.631 4.340 -0.004 0.000 0.215 255 Q C 0.029 176.044 176.000 0.025 0.000 0.867 255 Q CA 0.022 55.821 55.803 -0.006 0.000 0.940 255 Q CB -0.128 28.616 28.738 0.010 0.000 1.111 255 Q HN 0.634 nan 8.270 nan 0.000 0.513 256 N N 2.038 120.759 118.700 0.036 0.000 2.469 256 N HA 0.022 4.760 4.740 -0.004 0.000 0.239 256 N C 0.724 176.252 175.510 0.030 0.000 1.053 256 N CA 0.050 53.147 53.050 0.078 0.000 0.937 256 N CB 0.706 39.313 38.487 0.200 0.000 1.163 256 N HN -0.178 nan 8.380 nan 0.000 0.509 257 K N 3.161 123.575 120.400 0.023 0.000 2.032 257 K HA -0.236 4.081 4.320 -0.004 0.000 0.218 257 K C 1.595 178.198 176.600 0.006 0.000 1.054 257 K CA 1.384 57.678 56.287 0.012 0.000 0.941 257 K CB -0.306 32.204 32.500 0.017 0.000 0.720 257 K HN 0.571 nan 8.250 nan 0.000 0.449 258 R N 0.412 120.918 120.500 0.010 0.000 2.096 258 R HA -0.098 4.239 4.340 -0.004 0.000 0.235 258 R C 2.282 178.580 176.300 -0.003 0.000 1.127 258 R CA 1.293 57.395 56.100 0.003 0.000 0.968 258 R CB -0.176 30.125 30.300 0.002 0.000 0.861 258 R HN 0.291 nan 8.270 nan 0.000 0.440 259 A N -0.029 122.792 122.820 0.002 0.000 1.873 259 A HA -0.102 4.216 4.320 -0.004 0.000 0.215 259 A C 2.194 179.744 177.584 -0.057 0.000 1.186 259 A CA 1.468 53.489 52.037 -0.027 0.000 0.616 259 A CB -0.523 18.473 19.000 -0.006 0.000 0.823 259 A HN 0.200 nan 8.150 nan 0.000 0.442 260 V N 0.050 119.935 119.914 -0.049 0.000 2.490 260 V HA -0.230 3.888 4.120 -0.004 0.000 0.250 260 V C 2.620 178.706 176.094 -0.013 0.000 1.061 260 V CA 2.220 64.495 62.300 -0.040 0.000 1.064 260 V CB -0.848 30.957 31.823 -0.031 0.000 0.670 260 V HN 0.652 nan 8.190 nan 0.000 0.461 261 R N 0.088 120.582 120.500 -0.010 0.000 2.075 261 R HA -0.110 4.227 4.340 -0.004 0.000 0.232 261 R C 2.559 178.859 176.300 -0.001 0.000 1.126 261 R CA 1.381 57.478 56.100 -0.004 0.000 0.963 261 R CB -0.140 30.156 30.300 -0.006 0.000 0.858 261 R HN 0.408 nan 8.270 nan 0.000 0.435 262 R N 0.122 120.619 120.500 -0.005 0.000 2.096 262 R HA -0.130 4.208 4.340 -0.004 0.000 0.235 262 R C 2.291 178.597 176.300 0.009 0.000 1.127 262 R CA 1.219 57.319 56.100 -0.001 0.000 0.968 262 R CB -0.414 29.884 30.300 -0.004 0.000 0.861 262 R HN 0.187 nan 8.270 nan 0.000 0.440 263 L N 1.167 122.395 121.223 0.007 0.000 2.027 263 L HA -0.123 4.215 4.340 -0.004 0.000 0.206 263 L C 2.396 179.306 176.870 0.067 0.000 1.074 263 L CA 1.709 56.572 54.840 0.038 0.000 0.745 263 L CB -0.460 41.618 42.059 0.031 0.000 0.898 263 L HN -0.012 nan 8.230 nan 0.000 0.433 264 R N -1.371 119.162 120.500 0.056 0.000 2.105 264 R HA -0.161 4.177 4.340 -0.004 0.000 0.239 264 R C 1.970 178.304 176.300 0.057 0.000 1.135 264 R CA 2.016 58.157 56.100 0.069 0.000 0.967 264 R CB -0.342 29.986 30.300 0.046 0.000 0.861 264 R HN 0.418 nan 8.270 nan 0.000 0.442 265 T N 0.312 114.884 114.554 0.031 0.000 2.777 265 T HA -0.040 4.307 4.350 -0.004 0.000 0.266 265 T C 1.772 176.484 174.700 0.021 0.000 1.040 265 T CA 1.163 63.274 62.100 0.018 0.000 1.141 265 T CB -0.203 68.666 68.868 0.002 0.000 0.868 265 T HN 0.447 nan 8.240 nan 0.000 0.444 266 A N 0.596 123.429 122.820 0.021 0.000 1.902 266 A HA -0.123 4.195 4.320 -0.004 0.000 0.217 266 A C 2.682 180.283 177.584 0.027 0.000 1.181 266 A CA 1.448 53.489 52.037 0.007 0.000 0.623 266 A CB -1.303 17.688 19.000 -0.015 0.000 0.818 266 A HN 0.621 nan 8.150 nan 0.000 0.443 267 C N 0.251 119.599 119.300 0.080 0.000 2.432 267 C HA -0.106 4.352 4.460 -0.004 0.000 0.277 267 C C 2.709 177.758 174.990 0.098 0.000 1.249 267 C CA 1.117 60.223 59.018 0.147 0.000 1.725 267 C CB -1.301 26.582 27.740 0.238 0.000 2.028 267 C HN 0.840 nan 8.230 nan 0.000 0.477 268 E N 1.151 121.400 120.200 0.081 0.000 2.204 268 E HA -0.261 4.087 4.350 -0.004 0.000 0.195 268 E C 2.135 178.749 176.600 0.023 0.000 0.990 268 E CA 0.981 57.419 56.400 0.064 0.000 0.821 268 E CB -0.427 29.308 29.700 0.059 0.000 0.750 268 E HN 0.645 nan 8.360 nan 0.000 0.477 269 R N 0.834 121.341 120.500 0.012 0.000 2.093 269 R HA 0.022 4.360 4.340 -0.004 0.000 0.224 269 R C 2.283 178.570 176.300 -0.022 0.000 1.101 269 R CA 1.058 57.153 56.100 -0.008 0.000 0.979 269 R CB -0.151 30.143 30.300 -0.009 0.000 0.877 269 R HN 0.239 nan 8.270 nan 0.000 0.441 270 A N 1.439 124.250 122.820 -0.015 0.000 1.929 270 A HA -0.120 4.197 4.320 -0.004 0.000 0.216 270 A C 2.042 179.562 177.584 -0.106 0.000 1.176 270 A CA 1.052 53.069 52.037 -0.032 0.000 0.628 270 A CB -0.400 18.612 19.000 0.020 0.000 0.816 270 A HN 0.209 nan 8.150 nan 0.000 0.444 271 K N 0.172 120.494 120.400 -0.129 0.000 2.057 271 K HA -0.144 4.174 4.320 -0.004 0.000 0.207 271 K C 2.130 178.611 176.600 -0.198 0.000 1.049 271 K CA 1.407 57.519 56.287 -0.291 0.000 0.931 271 K CB -0.264 32.157 32.500 -0.131 0.000 0.714 271 K HN 0.471 nan 8.250 nan 0.000 0.440 272 R N -0.261 120.189 120.500 -0.082 0.000 2.115 272 R HA -0.054 4.283 4.340 -0.004 0.000 0.230 272 R C 2.300 178.566 176.300 -0.057 0.000 1.111 272 R CA 1.628 57.699 56.100 -0.048 0.000 0.976 272 R CB -0.328 29.958 30.300 -0.022 0.000 0.870 272 R HN 0.236 nan 8.270 nan 0.000 0.445 273 T N 1.719 116.234 114.554 -0.066 0.000 2.821 273 T HA -0.032 4.316 4.350 -0.004 0.000 0.267 273 T C 1.752 176.414 174.700 -0.063 0.000 1.046 273 T CA 0.833 62.901 62.100 -0.053 0.000 1.139 273 T CB -0.058 68.783 68.868 -0.045 0.000 0.871 273 T HN 0.150 nan 8.240 nan 0.000 0.454 274 L N 1.074 122.228 121.223 -0.115 0.000 2.549 274 L HA 0.003 4.341 4.340 -0.004 0.000 0.229 274 L C 2.335 179.168 176.870 -0.062 0.000 1.158 274 L CA 0.482 55.252 54.840 -0.116 0.000 0.842 274 L CB -0.375 41.520 42.059 -0.273 0.000 0.952 274 L HN 0.210 nan 8.230 nan 0.000 0.452 275 S N -1.048 114.619 115.700 -0.055 0.000 2.527 275 S HA -0.036 4.431 4.470 -0.004 0.000 0.222 275 S C 1.768 176.362 174.600 -0.010 0.000 0.985 275 S CA 1.022 59.210 58.200 -0.019 0.000 0.921 275 S CB 0.171 63.362 63.200 -0.014 0.000 0.772 275 S HN 0.602 nan 8.310 nan 0.000 0.529 276 S N -0.952 114.739 115.700 -0.014 0.000 2.649 276 S HA 0.353 4.820 4.470 -0.004 0.000 0.246 276 S C 0.369 174.966 174.600 -0.005 0.000 1.057 276 S CA -0.524 57.672 58.200 -0.008 0.000 1.051 276 S CB 0.633 63.828 63.200 -0.008 0.000 1.018 276 S HN 0.112 nan 8.310 nan 0.000 0.569 277 S N 1.696 117.391 115.700 -0.008 0.000 2.568 277 S HA 0.514 4.982 4.470 -0.004 0.000 0.293 277 S C 0.715 175.319 174.600 0.006 0.000 1.089 277 S CA -0.289 57.910 58.200 -0.002 0.000 0.945 277 S CB 1.836 65.032 63.200 -0.007 0.000 1.077 277 S HN 0.451 nan 8.310 nan 0.000 0.485 278 T N -1.334 113.229 114.554 0.014 0.000 3.100 278 T HA 0.164 4.511 4.350 -0.004 0.000 0.253 278 T C 0.345 175.064 174.700 0.032 0.000 1.118 278 T CA 0.270 62.387 62.100 0.027 0.000 1.058 278 T CB -0.114 68.769 68.868 0.026 0.000 0.953 278 T HN 0.587 nan 8.240 nan 0.000 0.515 279 Q N -0.139 119.674 119.800 0.021 0.000 2.416 279 Q HA 0.663 5.000 4.340 -0.004 0.000 0.281 279 Q C -2.234 173.774 176.000 0.014 0.000 1.067 279 Q CA -1.051 54.768 55.803 0.027 0.000 0.809 279 Q CB 2.181 30.935 28.738 0.027 0.000 1.418 279 Q HN 0.315 nan 8.270 nan 0.000 0.411 280 A N 1.504 124.337 122.820 0.023 0.000 2.515 280 A HA 0.703 5.021 4.320 -0.004 0.000 0.298 280 A C -1.289 176.302 177.584 0.011 0.000 1.059 280 A CA -0.493 51.548 52.037 0.007 0.000 0.698 280 A CB 2.204 21.200 19.000 -0.007 0.000 1.289 280 A HN 0.549 nan 8.150 nan 0.000 0.404 281 S N 0.331 116.022 115.700 -0.016 0.000 2.617 281 S HA 0.757 5.225 4.470 -0.004 0.000 0.283 281 S C -0.854 173.700 174.600 -0.076 0.000 1.189 281 S CA -0.419 57.758 58.200 -0.039 0.000 1.036 281 S CB 0.773 63.949 63.200 -0.040 0.000 1.014 281 S HN 1.136 nan 8.310 nan 0.000 0.522 282 L N 3.730 124.869 121.223 -0.141 0.000 2.518 282 L HA 0.535 4.873 4.340 -0.004 0.000 0.262 282 L C -1.459 175.298 176.870 -0.190 0.000 0.982 282 L CA -0.098 54.606 54.840 -0.227 0.000 0.873 282 L CB 1.119 42.875 42.059 -0.504 0.000 1.198 282 L HN 0.729 nan 8.230 nan 0.000 0.427 283 E N 6.715 126.892 120.200 -0.038 0.000 2.220 283 E HA 0.482 4.829 4.350 -0.004 0.000 0.256 283 E C -1.135 175.551 176.600 0.144 0.000 0.881 283 E CA -0.519 55.978 56.400 0.161 0.000 0.766 283 E CB 2.519 32.338 29.700 0.199 0.000 1.187 283 E HN 0.448 nan 8.360 nan 0.000 0.419 284 I N 2.661 123.297 120.570 0.111 0.000 2.410 284 I HA 0.192 4.359 4.170 -0.004 0.000 0.286 284 I C -0.414 175.731 176.117 0.047 0.000 1.009 284 I CA -0.937 60.413 61.300 0.085 0.000 1.111 284 I CB 1.473 39.520 38.000 0.078 0.000 1.262 284 I HN 0.340 nan 8.210 nan 0.000 0.443 285 D N 4.823 125.281 120.400 0.096 0.000 2.390 285 D HA -0.023 4.614 4.640 -0.004 0.000 0.249 285 D C 0.769 177.081 176.300 0.019 0.000 1.144 285 D CA 0.441 54.485 54.000 0.074 0.000 0.880 285 D CB 1.358 42.230 40.800 0.120 0.000 1.182 285 D HN 0.651 nan 8.370 nan 0.000 0.451 286 S N 1.621 117.316 115.700 -0.009 0.000 3.447 286 S HA -0.226 4.242 4.470 -0.004 0.000 0.371 286 S C 0.930 175.525 174.600 -0.008 0.000 0.951 286 S CA 0.008 58.201 58.200 -0.011 0.000 1.269 286 S CB -0.998 62.197 63.200 -0.008 0.000 0.919 286 S HN 0.480 nan 8.310 nan 0.000 0.516 287 L N 1.620 122.842 121.223 -0.000 0.000 2.056 287 L HA 0.451 4.789 4.340 -0.004 0.000 0.207 287 L C 0.336 177.206 176.870 0.000 0.000 1.078 287 L CA 2.015 56.839 54.840 -0.027 0.000 0.749 287 L CB -0.030 41.983 42.059 -0.077 0.000 0.901 287 L HN 0.699 nan 8.230 nan 0.000 0.433 288 F N -0.034 119.808 119.950 -0.180 0.000 2.588 288 F HA 0.319 4.848 4.527 0.002 0.000 0.314 288 F C 0.228 175.997 175.800 -0.052 0.000 1.134 288 F CA -1.091 56.814 58.000 -0.158 0.000 0.961 288 F CB 0.926 39.744 39.000 -0.302 0.000 1.239 288 F HN 0.164 nan 8.300 nan 0.000 0.448 289 E N 4.118 123.918 120.200 -0.667 0.000 2.202 289 E HA -0.251 4.096 4.350 -0.004 0.000 0.214 289 E C 1.177 177.665 176.600 -0.187 0.000 1.303 289 E CA 1.082 57.195 56.400 -0.478 0.000 0.714 289 E CB -1.197 28.140 29.700 -0.605 0.000 1.130 289 E HN 1.259 nan 8.360 nan 0.000 0.356 290 G N -0.356 108.370 108.800 -0.123 0.000 2.267 290 G HA2 -0.354 3.603 3.960 -0.004 0.000 0.257 290 G HA3 -0.354 3.603 3.960 -0.004 0.000 0.257 290 G C 0.429 175.308 174.900 -0.036 0.000 0.998 290 G CA 0.304 45.367 45.100 -0.062 0.000 0.620 290 G HN 0.432 nan 8.290 nan 0.000 0.529 291 I N 2.616 123.173 120.570 -0.021 0.000 2.517 291 I HA 0.198 4.365 4.170 -0.004 0.000 0.285 291 I C 0.176 176.272 176.117 -0.034 0.000 1.106 291 I CA -0.456 60.814 61.300 -0.049 0.000 1.402 291 I CB 0.405 38.359 38.000 -0.077 0.000 1.399 291 I HN 0.053 nan 8.210 nan 0.000 0.535 292 D N 6.224 126.562 120.400 -0.103 0.000 2.344 292 D HA 0.197 4.835 4.640 -0.004 0.000 0.244 292 D C -0.697 175.520 176.300 -0.139 0.000 1.134 292 D CA 0.253 54.117 54.000 -0.227 0.000 0.930 292 D CB 1.696 42.251 40.800 -0.409 0.000 1.175 292 D HN 0.401 nan 8.370 nan 0.000 0.437 293 F N 2.127 121.787 119.950 -0.485 0.000 2.810 293 F HA 0.182 4.707 4.527 -0.003 0.000 0.373 293 F C -1.466 174.185 175.800 -0.248 0.000 1.174 293 F CA -0.842 57.055 58.000 -0.172 0.000 1.141 293 F CB 0.510 39.574 39.000 0.107 0.000 1.420 293 F HN 0.147 nan 8.300 nan 0.000 0.518 294 Y N 3.580 123.830 120.300 -0.083 0.000 2.356 294 Y HA 0.579 5.128 4.550 -0.003 0.000 0.334 294 Y C 0.402 176.127 175.900 -0.292 0.000 0.958 294 Y CA -0.864 57.114 58.100 -0.202 0.000 1.196 294 Y CB 1.559 39.983 38.460 -0.060 0.000 1.137 294 Y HN 0.485 nan 8.280 nan 0.000 0.485 295 T N 0.873 115.264 114.554 -0.272 0.000 2.612 295 T HA 0.833 5.180 4.350 -0.004 0.000 0.296 295 T C -1.034 173.594 174.700 -0.120 0.000 1.148 295 T CA -0.078 61.902 62.100 -0.200 0.000 1.077 295 T CB 1.059 69.747 68.868 -0.300 0.000 1.591 295 T HN 0.695 nan 8.240 nan 0.000 0.479 296 S N -0.239 115.470 115.700 0.014 0.000 2.636 296 S HA 0.757 5.225 4.470 -0.004 0.000 0.266 296 S C -1.741 173.005 174.600 0.243 0.000 1.147 296 S CA -0.793 57.456 58.200 0.081 0.000 0.815 296 S CB 1.009 64.236 63.200 0.044 0.000 1.119 296 S HN 1.009 nan 8.310 nan 0.000 0.470 297 I N 1.151 121.858 120.570 0.228 0.000 2.913 297 I HA 0.675 4.842 4.170 -0.004 0.000 0.302 297 I C -0.816 175.379 176.117 0.128 0.000 1.246 297 I CA -0.364 61.072 61.300 0.228 0.000 1.010 297 I CB 2.406 40.598 38.000 0.321 0.000 1.259 297 I HN 1.131 nan 8.210 nan 0.000 0.434 298 T N 1.974 116.590 114.554 0.104 0.000 2.945 298 T HA 0.399 4.747 4.350 -0.004 0.000 0.286 298 T C 0.966 175.732 174.700 0.111 0.000 1.025 298 T CA -0.600 61.550 62.100 0.083 0.000 1.039 298 T CB 1.926 70.833 68.868 0.066 0.000 1.068 298 T HN 0.796 nan 8.240 nan 0.000 0.497 299 R N 0.954 121.518 120.500 0.107 0.000 2.113 299 R HA -0.187 4.151 4.340 -0.004 0.000 0.244 299 R C 2.438 178.848 176.300 0.183 0.000 1.142 299 R CA 2.045 58.248 56.100 0.172 0.000 0.953 299 R CB -1.113 29.259 30.300 0.120 0.000 0.860 299 R HN 0.852 nan 8.270 nan 0.000 0.438 300 A N 0.907 123.788 122.820 0.101 0.000 1.892 300 A HA -0.256 4.062 4.320 -0.004 0.000 0.218 300 A C 2.200 179.805 177.584 0.034 0.000 1.188 300 A CA 1.917 53.990 52.037 0.060 0.000 0.631 300 A CB -0.634 18.388 19.000 0.038 0.000 0.822 300 A HN 0.373 nan 8.150 nan 0.000 0.447 301 R N -1.144 119.378 120.500 0.037 0.000 2.096 301 R HA -0.103 4.235 4.340 -0.004 0.000 0.235 301 R C 1.774 178.042 176.300 -0.054 0.000 1.127 301 R CA 1.806 57.890 56.100 -0.026 0.000 0.968 301 R CB -0.895 29.388 30.300 -0.027 0.000 0.861 301 R HN 0.535 nan 8.270 nan 0.000 0.440 302 F N 1.348 121.230 119.950 -0.113 0.000 2.102 302 F HA -0.090 4.434 4.527 -0.004 0.000 0.298 302 F C 1.626 177.356 175.800 -0.117 0.000 1.105 302 F CA 1.901 59.834 58.000 -0.112 0.000 1.239 302 F CB -0.370 38.620 39.000 -0.017 0.000 0.991 302 F HN 0.120 nan 8.300 nan 0.000 0.474 303 E N 0.155 120.224 120.200 -0.218 0.000 2.051 303 E HA -0.229 4.119 4.350 -0.004 0.000 0.192 303 E C 2.101 178.487 176.600 -0.357 0.000 0.991 303 E CA 1.684 57.912 56.400 -0.286 0.000 0.799 303 E CB -0.306 29.403 29.700 0.016 0.000 0.748 303 E HN 0.583 nan 8.360 nan 0.000 0.449 304 E N 0.513 120.583 120.200 -0.216 0.000 2.118 304 E HA -0.211 4.136 4.350 -0.004 0.000 0.195 304 E C 2.076 178.518 176.600 -0.264 0.000 0.992 304 E CA 0.635 56.921 56.400 -0.190 0.000 0.804 304 E CB -0.067 29.563 29.700 -0.118 0.000 0.741 304 E HN 0.089 nan 8.360 nan 0.000 0.458 305 L N 0.129 121.160 121.223 -0.320 0.000 2.083 305 L HA -0.152 4.185 4.340 -0.004 0.000 0.209 305 L C 1.851 178.478 176.870 -0.405 0.000 1.083 305 L CA 1.570 56.218 54.840 -0.321 0.000 0.752 305 L CB -0.036 41.831 42.059 -0.320 0.000 0.899 305 L HN 0.213 nan 8.230 nan 0.000 0.433 306 C N -2.635 116.235 119.300 -0.717 0.000 3.038 306 C HA 0.200 4.658 4.460 -0.004 0.000 0.279 306 C C 2.729 177.130 174.990 -0.982 0.000 1.276 306 C CA 0.144 58.594 59.018 -0.947 0.000 1.697 306 C CB -0.713 26.029 27.740 -1.664 0.000 2.032 306 C HN 0.590 nan 8.230 nan 0.000 0.636 307 S N 2.989 118.288 115.700 -0.670 0.000 2.407 307 S HA -0.348 4.120 4.470 -0.004 0.000 0.244 307 S C 1.533 176.013 174.600 -0.201 0.000 1.077 307 S CA 3.000 60.992 58.200 -0.347 0.000 1.159 307 S CB -0.441 62.643 63.200 -0.194 0.000 1.045 307 S HN 0.859 nan 8.310 nan 0.000 0.438 308 D N 0.656 120.953 120.400 -0.170 0.000 2.117 308 D HA -0.103 4.535 4.640 -0.004 0.000 0.197 308 D C 2.035 178.311 176.300 -0.040 0.000 0.987 308 D CA 1.344 55.297 54.000 -0.078 0.000 0.829 308 D CB -0.605 40.157 40.800 -0.064 0.000 0.961 308 D HN 0.500 nan 8.370 nan 0.000 0.460 309 L N -0.754 120.425 121.223 -0.073 0.000 2.017 309 L HA -0.134 4.203 4.340 -0.004 0.000 0.208 309 L C 2.384 179.375 176.870 0.202 0.000 1.073 309 L CA 0.889 55.777 54.840 0.080 0.000 0.745 309 L CB -0.546 41.644 42.059 0.218 0.000 0.894 309 L HN 0.027 nan 8.230 nan 0.000 0.432 310 F N 0.704 120.626 119.950 -0.048 0.000 2.095 310 F HA -0.178 4.346 4.527 -0.004 0.000 0.298 310 F C 2.768 178.527 175.800 -0.069 0.000 1.104 310 F CA 1.232 59.167 58.000 -0.109 0.000 1.232 310 F CB -1.077 37.807 39.000 -0.194 0.000 0.987 310 F HN 0.017 nan 8.300 nan 0.000 0.475 311 R N 0.211 120.799 120.500 0.147 0.000 2.148 311 R HA -0.106 4.232 4.340 -0.004 0.000 0.227 311 R C 2.332 178.660 176.300 0.047 0.000 1.103 311 R CA 1.375 57.518 56.100 0.072 0.000 0.983 311 R CB -0.670 29.657 30.300 0.046 0.000 0.874 311 R HN 0.372 nan 8.270 nan 0.000 0.451 312 S N 0.630 116.359 115.700 0.049 0.000 2.419 312 S HA -0.147 4.321 4.470 -0.004 0.000 0.233 312 S C 2.075 176.702 174.600 0.045 0.000 1.016 312 S CA 1.521 59.746 58.200 0.043 0.000 0.974 312 S CB -0.636 62.590 63.200 0.044 0.000 0.786 312 S HN 0.452 nan 8.310 nan 0.000 0.492 313 T N 0.057 114.597 114.554 -0.023 0.000 3.025 313 T HA 0.057 4.405 4.350 -0.004 0.000 0.270 313 T C 1.382 176.213 174.700 0.219 0.000 1.126 313 T CA 0.904 62.935 62.100 -0.115 0.000 1.105 313 T CB -0.608 68.022 68.868 -0.397 0.000 0.884 313 T HN 0.326 nan 8.240 nan 0.000 0.522 314 L N 0.534 121.797 121.223 0.066 0.000 2.446 314 L HA 0.279 4.617 4.340 -0.004 0.000 0.219 314 L C 2.634 179.459 176.870 -0.075 0.000 1.116 314 L CA 0.878 55.642 54.840 -0.128 0.000 0.844 314 L CB -0.547 41.302 42.059 -0.351 0.000 0.970 314 L HN 0.270 nan 8.230 nan 0.000 0.457 315 E N 0.323 120.549 120.200 0.042 0.000 2.031 315 E HA -0.196 4.151 4.350 -0.004 0.000 0.193 315 E C -0.440 176.208 176.600 0.079 0.000 0.994 315 E CA 1.382 57.819 56.400 0.063 0.000 0.800 315 E CB -1.095 28.647 29.700 0.070 0.000 0.752 315 E HN 0.388 nan 8.360 nan 0.000 0.447 316 P HA -0.124 nan 4.420 nan 0.000 0.218 316 P C 1.565 178.906 177.300 0.068 0.000 1.148 316 P CA 0.895 64.032 63.100 0.062 0.000 0.822 316 P CB 0.068 31.781 31.700 0.021 0.000 0.784 317 V N 0.077 120.058 119.914 0.111 0.000 2.343 317 V HA -0.254 3.863 4.120 -0.004 0.000 0.247 317 V C 2.255 178.460 176.094 0.186 0.000 1.051 317 V CA 1.887 64.285 62.300 0.163 0.000 1.036 317 V CB -1.083 30.812 31.823 0.121 0.000 0.654 317 V HN 0.192 nan 8.190 nan 0.000 0.451 318 E N -0.313 119.981 120.200 0.156 0.000 2.072 318 E HA -0.173 4.175 4.350 -0.004 0.000 0.191 318 E C 2.326 178.999 176.600 0.121 0.000 0.985 318 E CA 0.841 57.355 56.400 0.190 0.000 0.801 318 E CB -0.087 29.726 29.700 0.187 0.000 0.750 318 E HN 0.440 nan 8.360 nan 0.000 0.452 319 K N 0.569 121.022 120.400 0.088 0.000 2.097 319 K HA -0.098 4.219 4.320 -0.004 0.000 0.206 319 K C 2.082 178.719 176.600 0.062 0.000 1.049 319 K CA 1.126 57.449 56.287 0.060 0.000 0.933 319 K CB -0.413 32.109 32.500 0.037 0.000 0.717 319 K HN 0.087 nan 8.250 nan 0.000 0.442 320 A N 1.767 124.631 122.820 0.074 0.000 1.873 320 A HA -0.120 4.198 4.320 -0.004 0.000 0.215 320 A C 2.193 179.837 177.584 0.100 0.000 1.186 320 A CA 1.051 53.135 52.037 0.078 0.000 0.616 320 A CB -0.444 18.607 19.000 0.086 0.000 0.823 320 A HN 0.088 nan 8.150 nan 0.000 0.442 321 L N -0.264 121.039 121.223 0.133 0.000 2.079 321 L HA -0.148 4.190 4.340 -0.004 0.000 0.210 321 L C 2.625 179.547 176.870 0.087 0.000 1.081 321 L CA 1.843 56.761 54.840 0.129 0.000 0.752 321 L CB -1.354 40.794 42.059 0.148 0.000 0.896 321 L HN 0.447 nan 8.230 nan 0.000 0.433 322 R N -0.270 120.276 120.500 0.076 0.000 2.066 322 R HA -0.146 4.191 4.340 -0.004 0.000 0.232 322 R C 1.812 178.141 176.300 0.048 0.000 1.131 322 R CA 1.422 57.555 56.100 0.054 0.000 0.955 322 R CB -0.259 30.070 30.300 0.049 0.000 0.851 322 R HN 0.308 nan 8.270 nan 0.000 0.432 323 D N 0.310 120.740 120.400 0.049 0.000 2.263 323 D HA -0.096 4.541 4.640 -0.004 0.000 0.208 323 D C 1.233 177.561 176.300 0.047 0.000 0.971 323 D CA 1.219 55.245 54.000 0.043 0.000 0.867 323 D CB 0.013 40.837 40.800 0.040 0.000 0.929 323 D HN 0.294 nan 8.370 nan 0.000 0.492 324 A N -0.104 122.751 122.820 0.058 0.000 2.308 324 A HA 0.100 4.417 4.320 -0.004 0.000 0.217 324 A C 0.658 178.275 177.584 0.055 0.000 1.216 324 A CA -0.085 51.988 52.037 0.060 0.000 0.864 324 A CB -0.126 18.919 19.000 0.076 0.000 0.902 324 A HN 0.107 nan 8.150 nan 0.000 0.499 325 K N -1.105 119.325 120.400 0.049 0.000 3.096 325 K HA -0.157 4.161 4.320 -0.004 0.000 0.266 325 K C -0.845 175.782 176.600 0.046 0.000 1.043 325 K CA 0.718 57.029 56.287 0.041 0.000 0.758 325 K CB -1.903 30.618 32.500 0.035 0.000 1.260 325 K HN 0.543 nan 8.250 nan 0.000 0.481 326 L N -0.339 120.918 121.223 0.056 0.000 2.309 326 L HA 0.526 4.863 4.340 -0.004 0.000 0.261 326 L C -0.007 176.895 176.870 0.052 0.000 1.021 326 L CA -1.191 53.686 54.840 0.062 0.000 0.823 326 L CB 1.772 43.885 42.059 0.090 0.000 1.366 326 L HN -0.042 nan 8.230 nan 0.000 0.423 327 D N 0.052 120.474 120.400 0.036 0.000 2.340 327 D HA 0.262 4.899 4.640 -0.004 0.000 0.240 327 D C 0.304 176.602 176.300 -0.003 0.000 1.001 327 D CA -0.590 53.409 54.000 -0.003 0.000 0.888 327 D CB 2.423 43.205 40.800 -0.030 0.000 1.310 327 D HN 0.416 nan 8.370 nan 0.000 0.474 328 K N 0.898 121.234 120.400 -0.108 0.000 2.066 328 K HA -0.272 4.046 4.320 -0.004 0.000 0.221 328 K C 1.689 178.299 176.600 0.017 0.000 1.056 328 K CA 2.076 58.231 56.287 -0.220 0.000 0.950 328 K CB -0.258 31.890 32.500 -0.587 0.000 0.726 328 K HN 0.425 nan 8.250 nan 0.000 0.456 329 A N 1.060 123.852 122.820 -0.048 0.000 2.125 329 A HA -0.196 4.122 4.320 -0.004 0.000 0.219 329 A C 1.909 179.469 177.584 -0.040 0.000 1.156 329 A CA 1.252 53.275 52.037 -0.022 0.000 0.671 329 A CB -0.327 18.638 19.000 -0.059 0.000 0.794 329 A HN 0.387 nan 8.150 nan 0.000 0.459 330 Q N -0.644 119.149 119.800 -0.012 0.000 2.444 330 Q HA 0.112 4.450 4.340 -0.004 0.000 0.206 330 Q C -0.428 175.552 176.000 -0.034 0.000 0.948 330 Q CA -0.011 55.767 55.803 -0.041 0.000 0.946 330 Q CB 0.091 28.842 28.738 0.021 0.000 1.027 330 Q HN 0.472 nan 8.270 nan 0.000 0.513 331 I N 0.619 121.217 120.570 0.048 0.000 2.342 331 I HA 0.072 4.240 4.170 -0.004 0.000 0.291 331 I C 0.393 176.494 176.117 -0.027 0.000 1.010 331 I CA 0.007 61.367 61.300 0.101 0.000 1.308 331 I CB 1.115 39.228 38.000 0.189 0.000 1.400 331 I HN 0.168 nan 8.210 nan 0.000 0.488 332 H N 2.866 121.942 119.070 0.009 0.000 2.370 332 H HA 0.179 4.733 4.556 -0.004 0.000 0.304 332 H C -0.170 175.127 175.328 -0.052 0.000 1.055 332 H CA 0.729 56.770 56.048 -0.011 0.000 1.373 332 H CB 0.360 30.116 29.762 -0.009 0.000 1.423 332 H HN 0.485 nan 8.280 nan 0.000 0.533 333 D N 0.372 120.813 120.400 0.068 0.000 2.457 333 D HA 0.348 4.985 4.640 -0.004 0.000 0.240 333 D C -0.625 175.596 176.300 -0.132 0.000 1.041 333 D CA -0.396 53.577 54.000 -0.044 0.000 0.861 333 D CB 2.904 43.684 40.800 -0.033 0.000 1.394 333 D HN 0.024 nan 8.370 nan 0.000 0.473 334 L N 1.583 122.686 121.223 -0.201 0.000 2.343 334 L HA 0.390 4.727 4.340 -0.004 0.000 0.278 334 L C -0.595 176.139 176.870 -0.228 0.000 0.996 334 L CA -0.931 53.759 54.840 -0.250 0.000 0.831 334 L CB 2.006 43.849 42.059 -0.361 0.000 1.232 334 L HN -0.003 nan 8.230 nan 0.000 0.413 335 V N 4.400 124.211 119.914 -0.172 0.000 2.427 335 V HA 0.388 4.506 4.120 -0.004 0.000 0.286 335 V C -0.148 175.913 176.094 -0.055 0.000 1.034 335 V CA -0.569 61.607 62.300 -0.207 0.000 0.893 335 V CB 2.125 33.862 31.823 -0.143 0.000 0.982 335 V HN 0.394 nan 8.190 nan 0.000 0.452 336 L N 6.237 127.431 121.223 -0.049 0.000 2.295 336 L HA 0.780 5.118 4.340 -0.004 0.000 0.285 336 L C -0.269 176.687 176.870 0.143 0.000 1.035 336 L CA 0.116 55.008 54.840 0.087 0.000 0.806 336 L CB 1.770 43.858 42.059 0.048 0.000 1.214 336 L HN 0.643 nan 8.230 nan 0.000 0.426 337 V N 0.734 120.758 119.914 0.182 0.000 3.012 337 V HA 1.071 5.189 4.120 -0.004 0.000 0.307 337 V C -0.296 175.903 176.094 0.173 0.000 1.166 337 V CA -0.263 62.132 62.300 0.159 0.000 0.974 337 V CB 1.347 33.246 31.823 0.128 0.000 1.040 337 V HN 1.167 nan 8.190 nan 0.000 0.428 338 G N 1.463 110.357 108.800 0.155 0.000 2.885 338 G HA2 0.395 4.353 3.960 -0.004 0.000 0.685 338 G HA3 0.395 4.353 3.960 -0.004 0.000 0.685 338 G C 0.513 175.515 174.900 0.170 0.000 1.216 338 G CA -0.208 44.996 45.100 0.173 0.000 0.790 338 G HN 1.973 nan 8.290 nan 0.000 0.631 339 G N 0.148 109.050 108.800 0.170 0.000 2.448 339 G HA2 0.055 4.013 3.960 -0.004 0.000 0.219 339 G HA3 0.055 4.013 3.960 -0.004 0.000 0.219 339 G C 1.877 176.875 174.900 0.163 0.000 1.127 339 G CA 1.951 47.135 45.100 0.141 0.000 0.766 339 G HN 1.427 nan 8.290 nan 0.000 0.552 340 S N 0.434 116.268 115.700 0.223 0.000 2.561 340 S HA -0.056 4.411 4.470 -0.004 0.000 0.225 340 S C 2.326 177.030 174.600 0.173 0.000 0.977 340 S CA 1.275 59.631 58.200 0.261 0.000 0.926 340 S CB -0.127 63.340 63.200 0.445 0.000 0.769 340 S HN 0.653 nan 8.310 nan 0.000 0.533 341 T N 0.007 114.664 114.554 0.172 0.000 3.160 341 T HA 0.149 4.497 4.350 -0.004 0.000 0.257 341 T C 1.413 176.148 174.700 0.057 0.000 1.147 341 T CA 0.090 62.274 62.100 0.141 0.000 1.064 341 T CB -0.175 68.820 68.868 0.211 0.000 0.949 341 T HN 0.296 nan 8.240 nan 0.000 0.526 342 R N 0.501 121.036 120.500 0.058 0.000 2.153 342 R HA 0.299 4.636 4.340 -0.004 0.000 0.218 342 R C 0.624 176.922 176.300 -0.003 0.000 1.072 342 R CA 0.229 56.346 56.100 0.029 0.000 0.990 342 R CB -0.306 30.017 30.300 0.038 0.000 0.889 342 R HN 0.437 nan 8.270 nan 0.000 0.452 343 I N 4.448 125.007 120.570 -0.017 0.000 2.769 343 I HA -0.082 4.086 4.170 -0.004 0.000 0.285 343 I C -1.157 174.888 176.117 -0.119 0.000 1.173 343 I CA -0.950 60.312 61.300 -0.064 0.000 1.389 343 I CB 0.571 38.468 38.000 -0.172 0.000 1.404 343 I HN -0.013 nan 8.210 nan 0.000 0.544 344 P HA -0.255 nan 4.420 nan 0.000 0.216 344 P C 1.465 178.695 177.300 -0.117 0.000 1.154 344 P CA 1.452 64.511 63.100 -0.068 0.000 0.865 344 P CB 0.255 31.941 31.700 -0.023 0.000 0.789 345 K N 0.477 120.780 120.400 -0.161 0.000 2.032 345 K HA -0.101 4.217 4.320 -0.004 0.000 0.209 345 K C 2.101 178.514 176.600 -0.312 0.000 1.048 345 K CA 1.369 57.530 56.287 -0.209 0.000 0.927 345 K CB -1.395 30.967 32.500 -0.231 0.000 0.712 345 K HN -0.104 nan 8.250 nan 0.000 0.441 346 V N 1.297 120.913 119.914 -0.496 0.000 2.282 346 V HA -0.343 3.775 4.120 -0.004 0.000 0.249 346 V C 2.410 178.348 176.094 -0.259 0.000 1.057 346 V CA 2.319 64.376 62.300 -0.405 0.000 1.032 346 V CB -0.593 31.024 31.823 -0.342 0.000 0.645 346 V HN 0.463 nan 8.190 nan 0.000 0.447 347 Q N -0.451 119.226 119.800 -0.205 0.000 2.124 347 Q HA -0.260 4.077 4.340 -0.004 0.000 0.202 347 Q C 2.369 178.287 176.000 -0.137 0.000 0.977 347 Q CA 1.782 57.480 55.803 -0.174 0.000 0.850 347 Q CB -0.238 28.432 28.738 -0.114 0.000 0.901 347 Q HN 0.603 nan 8.270 nan 0.000 0.429 348 K N 0.304 120.639 120.400 -0.107 0.000 2.211 348 K HA -0.110 4.208 4.320 -0.004 0.000 0.203 348 K C 1.849 178.426 176.600 -0.039 0.000 1.050 348 K CA 0.538 56.789 56.287 -0.059 0.000 0.945 348 K CB 0.194 32.668 32.500 -0.044 0.000 0.732 348 K HN 0.100 nan 8.250 nan 0.000 0.451 349 L N 0.940 122.123 121.223 -0.068 0.000 2.072 349 L HA -0.121 4.217 4.340 -0.004 0.000 0.205 349 L C 2.317 179.191 176.870 0.008 0.000 1.079 349 L CA 1.060 55.886 54.840 -0.024 0.000 0.752 349 L CB -1.077 40.957 42.059 -0.042 0.000 0.906 349 L HN 0.310 nan 8.230 nan 0.000 0.436 350 L N -0.042 121.122 121.223 -0.098 0.000 2.056 350 L HA -0.188 4.149 4.340 -0.004 0.000 0.207 350 L C 2.605 179.576 176.870 0.168 0.000 1.078 350 L CA 1.659 56.464 54.840 -0.058 0.000 0.749 350 L CB -0.683 41.093 42.059 -0.471 0.000 0.901 350 L HN 0.286 nan 8.230 nan 0.000 0.433 351 Q N -0.784 119.042 119.800 0.043 0.000 2.050 351 Q HA -0.232 4.106 4.340 -0.004 0.000 0.202 351 Q C 1.706 177.783 176.000 0.128 0.000 0.980 351 Q CA 2.050 57.899 55.803 0.076 0.000 0.840 351 Q CB -0.046 28.694 28.738 0.003 0.000 0.898 351 Q HN 0.540 nan 8.270 nan 0.000 0.424 352 D N -0.239 120.222 120.400 0.101 0.000 2.178 352 D HA -0.145 4.492 4.640 -0.004 0.000 0.201 352 D C 1.449 177.818 176.300 0.114 0.000 0.980 352 D CA 0.674 54.725 54.000 0.086 0.000 0.842 352 D CB -0.283 40.556 40.800 0.065 0.000 0.948 352 D HN 0.247 nan 8.370 nan 0.000 0.472 353 F N 0.096 120.048 119.950 0.004 0.000 2.171 353 F HA -0.096 4.428 4.527 -0.004 0.000 0.300 353 F C 1.070 176.732 175.800 -0.229 0.000 1.090 353 F CA 0.984 58.928 58.000 -0.093 0.000 1.293 353 F CB -0.067 38.897 39.000 -0.059 0.000 1.013 353 F HN -0.183 nan 8.300 nan 0.000 0.486 354 F N 1.297 121.288 119.950 0.068 0.000 2.986 354 F HA 0.267 4.791 4.527 -0.004 0.000 0.297 354 F C 0.539 176.312 175.800 -0.045 0.000 1.210 354 F CA -0.483 57.505 58.000 -0.021 0.000 1.346 354 F CB -1.291 37.731 39.000 0.037 0.000 1.007 354 F HN -0.079 nan 8.300 nan 0.000 0.512 355 N N 1.236 119.951 118.700 0.024 0.000 2.689 355 N HA -0.261 4.477 4.740 -0.004 0.000 0.263 355 N C 1.306 176.836 175.510 0.034 0.000 0.987 355 N CA 0.328 53.382 53.050 0.007 0.000 0.782 355 N CB -0.762 37.706 38.487 -0.030 0.000 0.903 355 N HN 0.798 nan 8.380 nan 0.000 0.547 356 G N -0.347 108.483 108.800 0.050 0.000 2.179 356 G HA2 -0.403 3.555 3.960 -0.004 0.000 0.260 356 G HA3 -0.403 3.555 3.960 -0.004 0.000 0.260 356 G C 0.366 175.284 174.900 0.030 0.000 0.977 356 G CA 0.489 45.608 45.100 0.032 0.000 0.641 356 G HN 0.623 nan 8.290 nan 0.000 0.533 357 R N 1.905 122.440 120.500 0.058 0.000 2.619 357 R HA 0.181 4.518 4.340 -0.004 0.000 0.268 357 R C 0.146 176.436 176.300 -0.018 0.000 0.990 357 R CA 0.284 56.400 56.100 0.026 0.000 1.092 357 R CB 0.006 30.336 30.300 0.049 0.000 0.935 357 R HN 0.299 nan 8.270 nan 0.000 0.415 358 D N 3.641 124.020 120.400 -0.035 0.000 2.399 358 D HA 0.124 4.761 4.640 -0.004 0.000 0.241 358 D C -0.211 176.032 176.300 -0.094 0.000 1.133 358 D CA 0.308 54.278 54.000 -0.052 0.000 0.890 358 D CB 0.633 41.408 40.800 -0.042 0.000 1.201 358 D HN 0.337 nan 8.370 nan 0.000 0.432 359 L N 2.256 123.419 121.223 -0.100 0.000 2.341 359 L HA 0.292 4.630 4.340 -0.004 0.000 0.278 359 L C 0.342 177.120 176.870 -0.153 0.000 1.005 359 L CA -0.886 53.868 54.840 -0.143 0.000 0.818 359 L CB 1.387 43.366 42.059 -0.133 0.000 1.259 359 L HN 0.082 nan 8.230 nan 0.000 0.418 360 N N 4.190 122.735 118.700 -0.258 0.000 2.405 360 N HA 0.108 4.846 4.740 -0.004 0.000 0.260 360 N C 0.231 175.558 175.510 -0.306 0.000 1.152 360 N CA 0.027 52.828 53.050 -0.415 0.000 0.948 360 N CB 1.168 39.112 38.487 -0.904 0.000 1.111 360 N HN 0.686 nan 8.380 nan 0.000 0.485 361 K N -0.675 119.716 120.400 -0.014 0.000 2.614 361 K HA 0.199 4.516 4.320 -0.004 0.000 0.190 361 K C 0.407 177.111 176.600 0.173 0.000 1.255 361 K CA -0.314 56.044 56.287 0.118 0.000 1.099 361 K CB -0.111 32.408 32.500 0.032 0.000 1.023 361 K HN -0.014 nan 8.250 nan 0.000 0.576 362 S N 1.319 117.150 115.700 0.217 0.000 2.382 362 S HA 0.069 4.536 4.470 -0.004 0.000 0.228 362 S C 0.902 175.525 174.600 0.038 0.000 1.027 362 S CA 0.531 58.796 58.200 0.109 0.000 0.991 362 S CB -0.276 62.981 63.200 0.094 0.000 0.823 362 S HN 0.321 nan 8.310 nan 0.000 0.469 363 I N 2.991 123.559 120.570 -0.004 0.000 2.471 363 I HA 0.060 4.227 4.170 -0.004 0.000 0.286 363 I C 0.382 176.487 176.117 -0.020 0.000 1.079 363 I CA -0.495 60.704 61.300 -0.168 0.000 1.398 363 I CB 0.228 37.896 38.000 -0.552 0.000 1.403 363 I HN 0.097 nan 8.210 nan 0.000 0.530 364 N N 9.884 128.578 118.700 -0.010 0.000 2.223 364 N HA -0.074 4.663 4.740 -0.004 0.000 0.271 364 N C -1.372 174.169 175.510 0.052 0.000 1.315 364 N CA -0.659 52.409 53.050 0.030 0.000 0.835 364 N CB 0.684 39.190 38.487 0.032 0.000 1.066 364 N HN 0.356 nan 8.380 nan 0.000 0.486 365 P HA -0.142 nan 4.420 nan 0.000 0.216 365 P C 0.208 177.567 177.300 0.097 0.000 1.150 365 P CA 1.169 64.331 63.100 0.103 0.000 0.837 365 P CB 0.212 31.980 31.700 0.114 0.000 0.786 366 D N 0.168 120.616 120.400 0.081 0.000 2.378 366 D HA -0.104 4.534 4.640 -0.004 0.000 0.222 366 D C 1.200 177.542 176.300 0.070 0.000 0.980 366 D CA 0.870 54.916 54.000 0.077 0.000 0.907 366 D CB -0.106 40.721 40.800 0.045 0.000 0.899 366 D HN 0.556 nan 8.370 nan 0.000 0.527 367 E N -1.711 118.531 120.200 0.071 0.000 3.293 367 E HA 0.373 4.721 4.350 -0.004 0.000 0.174 367 E C 0.793 177.457 176.600 0.107 0.000 0.958 367 E CA -0.176 56.273 56.400 0.081 0.000 1.352 367 E CB 0.257 30.001 29.700 0.074 0.000 1.066 367 E HN -0.022 nan 8.360 nan 0.000 0.448 368 A N 0.949 123.816 122.820 0.079 0.000 1.898 368 A HA 0.035 4.352 4.320 -0.004 0.000 0.214 368 A C 2.165 179.801 177.584 0.087 0.000 1.183 368 A CA 1.095 53.160 52.037 0.047 0.000 0.622 368 A CB -0.462 18.587 19.000 0.080 0.000 0.824 368 A HN 0.136 nan 8.150 nan 0.000 0.444 369 V N 0.230 120.187 119.914 0.073 0.000 2.220 369 V HA -0.308 3.809 4.120 -0.004 0.000 0.246 369 V C 3.105 179.232 176.094 0.055 0.000 1.049 369 V CA 2.237 64.564 62.300 0.044 0.000 1.003 369 V CB -1.425 30.412 31.823 0.022 0.000 0.634 369 V HN 0.605 nan 8.190 nan 0.000 0.444 370 A N -1.309 121.546 122.820 0.058 0.000 1.927 370 A HA -0.332 3.985 4.320 -0.004 0.000 0.220 370 A C 2.146 179.771 177.584 0.068 0.000 1.185 370 A CA 2.546 54.608 52.037 0.043 0.000 0.639 370 A CB -0.958 18.061 19.000 0.032 0.000 0.820 370 A HN 0.684 nan 8.150 nan 0.000 0.451 371 Y N 0.214 120.499 120.300 -0.025 0.000 2.049 371 Y HA -0.166 4.382 4.550 -0.004 0.000 0.277 371 Y C 2.641 178.521 175.900 -0.034 0.000 1.143 371 Y CA 1.902 59.984 58.100 -0.029 0.000 1.115 371 Y CB -0.763 37.666 38.460 -0.051 0.000 0.975 371 Y HN 0.288 nan 8.280 nan 0.000 0.487 372 G N -0.440 108.539 108.800 0.299 0.000 2.469 372 G HA2 -0.340 3.618 3.960 -0.004 0.000 0.220 372 G HA3 -0.340 3.618 3.960 -0.004 0.000 0.220 372 G C 1.707 176.635 174.900 0.046 0.000 1.136 372 G CA 1.087 46.280 45.100 0.156 0.000 0.759 372 G HN 0.637 nan 8.290 nan 0.000 0.562 373 A N 1.154 123.986 122.820 0.021 0.000 1.873 373 A HA 0.291 4.608 4.320 -0.004 0.000 0.215 373 A C 2.852 180.421 177.584 -0.024 0.000 1.186 373 A CA 2.236 54.263 52.037 -0.016 0.000 0.616 373 A CB -0.854 18.135 19.000 -0.018 0.000 0.823 373 A HN 0.847 nan 8.150 nan 0.000 0.442 374 A N -0.414 122.387 122.820 -0.031 0.000 1.940 374 A HA -0.039 4.278 4.320 -0.004 0.000 0.219 374 A C 2.202 179.746 177.584 -0.066 0.000 1.176 374 A CA 1.918 53.926 52.037 -0.049 0.000 0.631 374 A CB -0.965 17.976 19.000 -0.099 0.000 0.814 374 A HN 0.457 nan 8.150 nan 0.000 0.446 375 V N -0.481 119.379 119.914 -0.090 0.000 2.407 375 V HA -0.261 3.857 4.120 -0.004 0.000 0.248 375 V C 2.675 178.688 176.094 -0.135 0.000 1.055 375 V CA 2.273 64.486 62.300 -0.145 0.000 1.049 375 V CB -0.779 31.016 31.823 -0.046 0.000 0.662 375 V HN 0.641 nan 8.190 nan 0.000 0.455 376 Q N 0.397 120.154 119.800 -0.072 0.000 2.083 376 Q HA -0.002 4.336 4.340 -0.004 0.000 0.198 376 Q C 2.223 178.191 176.000 -0.053 0.000 0.969 376 Q CA 1.791 57.559 55.803 -0.059 0.000 0.838 376 Q CB -0.654 28.057 28.738 -0.045 0.000 0.900 376 Q HN 0.569 nan 8.270 nan 0.000 0.436 377 A N 0.364 123.161 122.820 -0.039 0.000 1.917 377 A HA -0.186 4.132 4.320 -0.004 0.000 0.219 377 A C 2.239 179.814 177.584 -0.016 0.000 1.182 377 A CA 2.193 54.220 52.037 -0.017 0.000 0.633 377 A CB -1.203 17.797 19.000 -0.001 0.000 0.819 377 A HN 0.490 nan 8.150 nan 0.000 0.448 378 A N -0.128 122.668 122.820 -0.040 0.000 1.855 378 A HA -0.036 4.282 4.320 -0.004 0.000 0.215 378 A C 2.104 179.634 177.584 -0.091 0.000 1.191 378 A CA 1.407 53.415 52.037 -0.048 0.000 0.613 378 A CB -0.698 18.205 19.000 -0.161 0.000 0.829 378 A HN 0.481 nan 8.150 nan 0.000 0.442 379 I N 0.167 120.650 120.570 -0.145 0.000 2.185 379 I HA -0.204 3.964 4.170 -0.004 0.000 0.246 379 I C 0.152 176.238 176.117 -0.052 0.000 1.088 379 I CA 0.331 61.566 61.300 -0.108 0.000 1.347 379 I CB -0.446 37.497 38.000 -0.095 0.000 1.041 379 I HN 0.132 nan 8.210 nan 0.000 0.415 380 L N 3.106 124.307 121.223 -0.036 0.000 2.737 380 L HA -0.011 4.327 4.340 -0.004 0.000 0.288 380 L C 0.079 176.943 176.870 -0.009 0.000 1.185 380 L CA 1.490 56.320 54.840 -0.017 0.000 1.127 380 L CB -1.295 40.757 42.059 -0.011 0.000 1.432 380 L HN 0.264 nan 8.230 nan 0.000 0.449 381 M N 0.000 119.595 119.600 -0.008 0.000 2.572 381 M HA 0.000 4.478 4.480 -0.004 0.000 0.227 381 M CA 0.000 55.299 55.300 -0.002 0.000 0.988 381 M CB 0.000 32.600 32.600 0.001 0.000 1.302 381 M HN 0.000 nan 8.290 nan 0.000 0.411