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 1kgc_1_E DATA FIRST_RESID 3 DATA SEQUENCE GVSQSPRYKV AKRGQDVALR cDPISGHVSL FWYQQALGQG PEFLTYFQNE DATA SEQUENCE AQLDKSGLPS DRFFAERPEG SVSTLKIQRT QQEDSAVYLc ASSLGQAYXX DATA SEQUENCE XXEQYFGPGT RLTVTEDLKN VFPPEVAVFE PSEAEISHTQ KATLVcLATG DATA SEQUENCE FYPDHVELSW WVNGKEVHSG VSTDPQPLKE QPALNDSRYC LSSRLRVSAT DATA SEQUENCE FWQNPRNHFR cQVQFYGLSE NDEWTQDRAK PVTQIVSAEA WGRAD 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 3 G HA2 0.000 nan 3.960 nan 0.000 0.244 3 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 3 G C 0.000 174.861 174.900 -0.064 0.000 0.946 3 G CA 0.000 45.063 45.100 -0.062 0.000 0.502 4 V N 1.723 121.619 119.914 -0.029 0.000 2.637 4 V HA 0.501 4.622 4.120 0.001 0.000 0.296 4 V C 0.715 176.790 176.094 -0.032 0.000 1.046 4 V CA 0.429 62.703 62.300 -0.043 0.000 1.066 4 V CB 0.750 32.560 31.823 -0.021 0.000 0.968 4 V HN 1.104 nan 8.190 nan 0.000 0.483 5 S N 4.683 120.354 115.700 -0.048 0.000 2.566 5 S HA 0.809 5.280 4.470 0.001 0.000 0.298 5 S C -0.942 173.636 174.600 -0.036 0.000 1.083 5 S CA -0.903 57.277 58.200 -0.033 0.000 0.978 5 S CB 2.258 65.442 63.200 -0.028 0.000 1.073 5 S HN 0.690 nan 8.310 nan 0.000 0.491 6 Q N 0.404 120.191 119.800 -0.021 0.000 2.421 6 Q HA 0.731 5.072 4.340 0.001 0.000 0.280 6 Q C -1.553 174.448 176.000 0.003 0.000 1.085 6 Q CA -0.830 54.974 55.803 0.001 0.000 0.807 6 Q CB 2.531 31.277 28.738 0.013 0.000 1.405 6 Q HN 1.001 nan 8.270 nan 0.000 0.419 7 S N 0.083 115.800 115.700 0.029 0.000 2.535 7 S HA 0.666 5.137 4.470 0.001 0.000 0.272 7 S C -2.968 171.650 174.600 0.029 0.000 1.149 7 S CA -1.240 56.969 58.200 0.015 0.000 0.888 7 S CB 2.090 65.300 63.200 0.017 0.000 1.110 7 S HN 0.356 nan 8.310 nan 0.000 0.463 8 P HA 0.401 nan 4.420 nan 0.000 0.276 8 P C 0.213 177.468 177.300 -0.074 0.000 1.244 8 P CA -0.579 62.516 63.100 -0.008 0.000 0.801 8 P CB 0.827 32.535 31.700 0.013 0.000 1.006 9 R N 0.373 120.795 120.500 -0.131 0.000 2.115 9 R HA 0.026 4.367 4.340 0.001 0.000 0.226 9 R C 0.238 176.113 176.300 -0.708 0.000 1.100 9 R CA 1.324 57.203 56.100 -0.368 0.000 0.980 9 R CB -0.560 29.530 30.300 -0.349 0.000 0.875 9 R HN 0.586 nan 8.270 nan 0.000 0.445 10 Y N -0.881 119.227 120.300 -0.319 0.000 2.524 10 Y HA 0.455 5.006 4.550 0.001 0.000 0.347 10 Y C -0.332 175.497 175.900 -0.120 0.000 1.005 10 Y CA -1.315 56.571 58.100 -0.356 0.000 1.025 10 Y CB 1.981 40.127 38.460 -0.522 0.000 1.275 10 Y HN -0.318 nan 8.280 nan 0.000 0.460 11 K N 1.225 121.701 120.400 0.127 0.000 2.565 11 K HA 0.672 4.992 4.320 0.001 0.000 0.251 11 K C -2.430 174.312 176.600 0.237 0.000 0.956 11 K CA -0.591 55.788 56.287 0.153 0.000 0.809 11 K CB 2.042 34.585 32.500 0.072 0.000 1.267 11 K HN 0.514 nan 8.250 nan 0.000 0.438 12 V N 3.365 123.386 119.914 0.178 0.000 2.495 12 V HA 0.956 5.076 4.120 0.001 0.000 0.298 12 V C -1.238 174.927 176.094 0.118 0.000 1.031 12 V CA -0.047 62.340 62.300 0.146 0.000 0.871 12 V CB 1.228 33.103 31.823 0.087 0.000 0.988 12 V HN 0.949 nan 8.190 nan 0.000 0.432 13 A N 5.857 128.748 122.820 0.118 0.000 2.454 13 A HA 0.740 5.060 4.320 0.001 0.000 0.302 13 A C -0.764 176.883 177.584 0.105 0.000 1.079 13 A CA -0.926 51.167 52.037 0.093 0.000 0.731 13 A CB 1.678 20.713 19.000 0.059 0.000 1.299 13 A HN 0.905 nan 8.150 nan 0.000 0.413 14 K N 1.347 121.800 120.400 0.089 0.000 2.174 14 K HA 0.288 4.609 4.320 0.001 0.000 0.275 14 K C 0.319 176.958 176.600 0.066 0.000 1.015 14 K CA -0.554 55.785 56.287 0.087 0.000 0.933 14 K CB 0.637 33.182 32.500 0.075 0.000 1.025 14 K HN 0.780 nan 8.250 nan 0.000 0.463 15 R N 2.319 122.861 120.500 0.070 0.000 2.537 15 R HA -0.070 4.271 4.340 0.001 0.000 0.281 15 R C 0.542 176.864 176.300 0.037 0.000 0.988 15 R CA 1.775 57.909 56.100 0.057 0.000 1.077 15 R CB -0.171 30.165 30.300 0.060 0.000 0.932 15 R HN 1.001 nan 8.270 nan 0.000 0.409 16 G N 2.435 111.250 108.800 0.025 0.000 2.213 16 G HA2 -0.320 3.640 3.960 0.001 0.000 0.236 16 G HA3 -0.320 3.640 3.960 0.001 0.000 0.236 16 G C -0.088 174.812 174.900 0.000 0.000 0.991 16 G CA 0.415 45.522 45.100 0.012 0.000 0.629 16 G HN 0.764 nan 8.290 nan 0.000 0.517 17 Q N 0.823 120.624 119.800 0.002 0.000 2.221 17 Q HA 0.625 4.966 4.340 0.001 0.000 0.242 17 Q C -1.051 174.929 176.000 -0.033 0.000 0.940 17 Q CA -0.564 55.234 55.803 -0.008 0.000 0.896 17 Q CB 1.192 29.935 28.738 0.008 0.000 1.226 17 Q HN 0.169 nan 8.270 nan 0.000 0.463 18 D N 1.029 121.403 120.400 -0.044 0.000 2.253 18 D HA 0.470 5.111 4.640 0.001 0.000 0.249 18 D C -0.526 175.728 176.300 -0.077 0.000 1.049 18 D CA -0.354 53.601 54.000 -0.075 0.000 0.929 18 D CB 1.856 42.614 40.800 -0.071 0.000 1.176 18 D HN 0.535 nan 8.370 nan 0.000 0.437 19 V N -2.591 117.252 119.914 -0.119 0.000 3.007 19 V HA 0.935 5.056 4.120 0.001 0.000 0.311 19 V C -1.208 174.798 176.094 -0.147 0.000 1.120 19 V CA -1.127 61.104 62.300 -0.116 0.000 0.980 19 V CB 1.746 33.494 31.823 -0.125 0.000 1.033 19 V HN 0.643 nan 8.190 nan 0.000 0.429 20 A N 4.135 126.888 122.820 -0.112 0.000 2.343 20 A HA 0.885 5.205 4.320 0.001 0.000 0.308 20 A C -0.952 176.575 177.584 -0.094 0.000 1.092 20 A CA -0.656 51.315 52.037 -0.110 0.000 0.751 20 A CB 1.191 20.156 19.000 -0.058 0.000 1.203 20 A HN 1.037 nan 8.150 nan 0.000 0.452 21 L N 2.293 123.438 121.223 -0.132 0.000 2.322 21 L HA 0.639 4.979 4.340 0.001 0.000 0.281 21 L C 0.361 177.298 176.870 0.111 0.000 1.014 21 L CA -0.610 54.210 54.840 -0.033 0.000 0.815 21 L CB 1.728 43.727 42.059 -0.100 0.000 1.247 21 L HN 0.859 nan 8.230 nan 0.000 0.421 22 R N 2.034 122.637 120.500 0.171 0.000 2.532 22 R HA 0.626 4.966 4.340 0.001 0.000 0.295 22 R C -1.413 175.021 176.300 0.223 0.000 0.968 22 R CA -0.365 55.853 56.100 0.196 0.000 0.916 22 R CB 1.886 32.236 30.300 0.083 0.000 1.124 22 R HN 0.739 nan 8.270 nan 0.000 0.463 23 c N 3.442 122.143 118.600 0.169 0.000 2.431 23 c HA 0.433 5.003 4.570 0.001 0.000 0.321 23 c C -1.236 172.815 174.090 -0.066 0.000 1.202 23 c CA -0.613 55.694 56.329 -0.037 0.000 1.398 23 c CB 1.177 43.490 42.510 -0.328 0.000 2.047 23 c HN 0.843 nan 8.230 nan 0.000 0.465 24 D N 7.417 127.771 120.400 -0.077 0.000 2.477 24 D HA 0.378 5.019 4.640 0.001 0.000 0.239 24 D C -2.095 174.143 176.300 -0.103 0.000 1.102 24 D CA -1.162 52.791 54.000 -0.078 0.000 0.901 24 D CB 1.798 42.565 40.800 -0.055 0.000 1.026 24 D HN 0.479 nan 8.370 nan 0.000 0.515 25 P HA 0.183 nan 4.420 nan 0.000 0.275 25 P C 0.517 177.721 177.300 -0.159 0.000 1.266 25 P CA -0.483 62.542 63.100 -0.126 0.000 0.793 25 P CB 1.430 33.066 31.700 -0.107 0.000 1.074 26 I N 0.269 120.690 120.570 -0.247 0.000 2.648 26 I HA -0.033 4.138 4.170 0.001 0.000 0.284 26 I C 1.498 177.407 176.117 -0.347 0.000 1.153 26 I CA 0.212 61.263 61.300 -0.415 0.000 1.426 26 I CB 0.259 37.746 38.000 -0.854 0.000 1.381 26 I HN 0.341 nan 8.210 nan 0.000 0.571 27 S N 4.597 120.147 115.700 -0.250 0.000 2.546 27 S HA 0.224 4.694 4.470 0.001 0.000 0.290 27 S C 1.139 175.668 174.600 -0.118 0.000 1.290 27 S CA 0.574 58.683 58.200 -0.152 0.000 1.069 27 S CB 0.130 63.259 63.200 -0.118 0.000 0.846 27 S HN 1.073 nan 8.310 nan 0.000 0.495 28 G N 3.609 112.385 108.800 -0.040 0.000 2.179 28 G HA2 -0.214 3.746 3.960 0.001 0.000 0.260 28 G HA3 -0.214 3.746 3.960 0.001 0.000 0.260 28 G C -0.098 174.881 174.900 0.131 0.000 0.977 28 G CA 0.420 45.533 45.100 0.022 0.000 0.641 28 G HN 0.850 nan 8.290 nan 0.000 0.533 29 H N 0.424 119.457 119.070 -0.062 0.000 2.864 29 H HA 0.468 5.024 4.556 0.001 0.000 0.281 29 H C 1.716 177.031 175.328 -0.021 0.000 1.093 29 H CA 0.175 56.203 56.048 -0.034 0.000 1.453 29 H CB 1.316 31.061 29.762 -0.027 0.000 1.462 29 H HN 0.018 nan 8.280 nan 0.000 0.480 30 V N 2.311 122.264 119.914 0.065 0.000 2.427 30 V HA -0.123 3.997 4.120 0.001 0.000 0.248 30 V C 0.883 176.983 176.094 0.009 0.000 1.051 30 V CA 1.371 63.690 62.300 0.031 0.000 1.048 30 V CB -0.087 31.760 31.823 0.039 0.000 0.666 30 V HN 0.534 nan 8.190 nan 0.000 0.456 31 S N 0.292 116.027 115.700 0.059 0.000 2.508 31 S HA 0.677 5.147 4.470 0.001 0.000 0.284 31 S C -0.589 173.997 174.600 -0.022 0.000 1.192 31 S CA -0.217 58.003 58.200 0.034 0.000 1.070 31 S CB 1.752 65.135 63.200 0.304 0.000 1.004 31 S HN 0.311 nan 8.310 nan 0.000 0.493 32 L N 3.519 124.577 121.223 -0.274 0.000 2.436 32 L HA 0.708 5.049 4.340 0.001 0.000 0.268 32 L C -1.998 174.729 176.870 -0.238 0.000 0.974 32 L CA -0.645 54.110 54.840 -0.142 0.000 0.826 32 L CB 1.012 42.984 42.059 -0.145 0.000 1.291 32 L HN 0.568 nan 8.230 nan 0.000 0.406 33 F N 2.463 122.430 119.950 0.028 0.000 2.532 33 F HA 0.518 5.045 4.527 0.001 0.000 0.321 33 F C -0.901 174.799 175.800 -0.166 0.000 1.089 33 F CA -0.469 57.548 58.000 0.030 0.000 0.926 33 F CB 1.543 40.590 39.000 0.078 0.000 1.168 33 F HN 0.356 nan 8.300 nan 0.000 0.459 34 W N 1.967 123.239 121.300 -0.047 0.000 2.666 34 W HA 0.670 5.330 4.660 0.001 0.000 0.334 34 W C -1.381 174.994 176.519 -0.239 0.000 1.051 34 W CA -0.557 56.783 57.345 -0.009 0.000 1.224 34 W CB 1.565 31.030 29.460 0.009 0.000 1.405 34 W HN 0.317 nan 8.180 nan 0.000 0.513 35 Y N 0.733 121.286 120.300 0.422 0.000 2.581 35 Y HA 0.358 4.908 4.550 0.001 0.000 0.345 35 Y C -0.386 175.631 175.900 0.196 0.000 1.036 35 Y CA -1.472 56.785 58.100 0.262 0.000 1.042 35 Y CB 2.149 40.770 38.460 0.268 0.000 1.289 35 Y HN 0.274 nan 8.280 nan 0.000 0.471 36 Q N 2.271 122.192 119.800 0.201 0.000 2.331 36 Q HA 0.378 4.719 4.340 0.001 0.000 0.267 36 Q C -1.565 174.386 176.000 -0.081 0.000 1.006 36 Q CA -0.837 54.881 55.803 -0.141 0.000 0.818 36 Q CB 1.835 30.487 28.738 -0.143 0.000 1.276 36 Q HN 0.806 nan 8.270 nan 0.000 0.450 37 Q N 2.964 122.668 119.800 -0.160 0.000 2.363 37 Q HA 0.611 4.952 4.340 0.001 0.000 0.265 37 Q C -1.529 174.418 176.000 -0.089 0.000 1.032 37 Q CA -0.395 55.359 55.803 -0.082 0.000 0.746 37 Q CB 1.614 30.312 28.738 -0.065 0.000 1.237 37 Q HN 0.762 nan 8.270 nan 0.000 0.475 38 A N 3.998 126.789 122.820 -0.049 0.000 2.304 38 A HA 0.400 4.721 4.320 0.001 0.000 0.271 38 A C -0.149 177.433 177.584 -0.003 0.000 1.091 38 A CA -0.581 51.446 52.037 -0.017 0.000 0.812 38 A CB 0.414 19.417 19.000 0.006 0.000 1.056 38 A HN 0.894 nan 8.150 nan 0.000 0.489 39 L N 1.243 122.477 121.223 0.019 0.000 2.615 39 L HA 0.159 4.499 4.340 0.001 0.000 0.284 39 L C 1.612 178.493 176.870 0.019 0.000 1.237 39 L CA 1.407 56.263 54.840 0.025 0.000 0.905 39 L CB -0.239 41.851 42.059 0.052 0.000 1.149 39 L HN 1.257 nan 8.230 nan 0.000 0.499 40 G N 1.841 110.646 108.800 0.009 0.000 2.175 40 G HA2 -0.231 3.730 3.960 0.001 0.000 0.265 40 G HA3 -0.231 3.730 3.960 0.001 0.000 0.265 40 G C 0.235 175.133 174.900 -0.003 0.000 0.979 40 G CA -0.015 45.088 45.100 0.005 0.000 0.663 40 G HN 0.573 nan 8.290 nan 0.000 0.533 41 Q N -0.319 119.476 119.800 -0.008 0.000 2.359 41 Q HA 0.637 4.978 4.340 0.001 0.000 0.275 41 Q C 0.652 176.637 176.000 -0.025 0.000 1.082 41 Q CA -0.127 55.670 55.803 -0.010 0.000 0.849 41 Q CB 1.650 30.388 28.738 -0.000 0.000 1.377 41 Q HN 0.426 nan 8.270 nan 0.000 0.452 42 G N 0.920 109.707 108.800 -0.023 0.000 2.562 42 G HA2 0.460 4.420 3.960 0.001 0.000 0.275 42 G HA3 0.460 4.420 3.960 0.001 0.000 0.275 42 G C -2.422 172.464 174.900 -0.023 0.000 1.196 42 G CA -0.991 44.084 45.100 -0.042 0.000 0.908 42 G HN 0.284 nan 8.290 nan 0.000 0.524 43 P HA 0.144 nan 4.420 nan 0.000 0.267 43 P C -0.470 176.942 177.300 0.186 0.000 1.205 43 P CA 0.171 63.283 63.100 0.019 0.000 0.765 43 P CB 0.898 32.490 31.700 -0.181 0.000 0.828 44 E N 3.119 123.467 120.200 0.245 0.000 2.151 44 E HA 0.248 4.598 4.350 0.001 0.000 0.275 44 E C -0.895 175.927 176.600 0.369 0.000 0.936 44 E CA -0.983 55.575 56.400 0.265 0.000 0.777 44 E CB 0.522 30.300 29.700 0.130 0.000 1.108 44 E HN 0.250 nan 8.360 nan 0.000 0.401 45 F N 5.055 125.138 119.950 0.221 0.000 2.572 45 F HA 0.042 4.569 4.527 0.001 0.000 0.370 45 F C -0.034 175.772 175.800 0.010 0.000 1.103 45 F CA 0.487 58.499 58.000 0.020 0.000 1.286 45 F CB 0.452 39.461 39.000 0.015 0.000 1.105 45 F HN 0.552 nan 8.300 nan 0.000 0.583 46 L N 2.713 123.415 121.223 -0.868 0.000 2.590 46 L HA 0.275 4.615 4.340 0.001 0.000 0.181 46 L C 0.600 176.901 176.870 -0.949 0.000 1.134 46 L CA 0.429 54.904 54.840 -0.608 0.000 0.850 46 L CB 0.110 42.039 42.059 -0.216 0.000 1.172 46 L HN 0.661 nan 8.230 nan 0.000 0.498 47 T N -2.050 111.860 114.554 -1.073 0.000 2.802 47 T HA 0.428 4.779 4.350 0.001 0.000 0.311 47 T C -2.267 172.264 174.700 -0.282 0.000 1.405 47 T CA -0.358 61.363 62.100 -0.631 0.000 1.016 47 T CB 1.679 70.348 68.868 -0.331 0.000 1.352 47 T HN 0.014 nan 8.240 nan 0.000 0.498 48 Y N 1.866 122.053 120.300 -0.189 0.000 2.477 48 Y HA 0.756 5.306 4.550 0.001 0.000 0.347 48 Y C -2.181 173.473 175.900 -0.411 0.000 0.981 48 Y CA -1.496 56.494 58.100 -0.183 0.000 1.033 48 Y CB 1.344 39.809 38.460 0.007 0.000 1.245 48 Y HN 0.633 nan 8.280 nan 0.000 0.455 49 F N 4.110 123.361 119.950 -1.165 0.000 2.540 49 F HA 0.437 4.965 4.527 0.001 0.000 0.317 49 F C -0.423 174.638 175.800 -1.232 0.000 1.104 49 F CA -0.713 56.734 58.000 -0.921 0.000 0.913 49 F CB 2.214 40.944 39.000 -0.450 0.000 1.170 49 F HN 0.454 nan 8.300 nan 0.000 0.450 50 Q N 4.062 123.549 119.800 -0.523 0.000 2.413 50 Q HA 0.391 4.731 4.340 0.001 0.000 0.258 50 Q C -0.221 175.726 176.000 -0.088 0.000 1.037 50 Q CA -0.075 55.583 55.803 -0.243 0.000 0.764 50 Q CB 0.595 29.312 28.738 -0.035 0.000 1.217 50 Q HN 0.976 nan 8.270 nan 0.000 0.490 51 N N 0.954 119.611 118.700 -0.071 0.000 1.217 51 N HA -0.321 4.420 4.740 0.001 0.000 0.134 51 N C 0.339 175.829 175.510 -0.034 0.000 0.831 51 N CA 1.519 54.543 53.050 -0.044 0.000 0.924 51 N CB -0.733 37.743 38.487 -0.017 0.000 1.146 51 N HN 0.803 nan 8.380 nan 0.000 0.558 52 E N 1.269 121.466 120.200 -0.005 0.000 2.442 52 E HA 0.170 4.520 4.350 0.001 0.000 0.195 52 E C 0.049 176.743 176.600 0.157 0.000 1.030 52 E CA 0.905 57.321 56.400 0.027 0.000 0.869 52 E CB 0.069 29.773 29.700 0.006 0.000 0.857 52 E HN 0.576 nan 8.360 nan 0.000 0.505 53 A N 1.726 124.607 122.820 0.102 0.000 2.354 53 A HA 0.161 4.482 4.320 0.001 0.000 0.281 53 A C 0.055 177.623 177.584 -0.026 0.000 1.174 53 A CA -0.356 51.716 52.037 0.059 0.000 0.828 53 A CB 0.169 19.178 19.000 0.015 0.000 1.099 53 A HN 0.226 nan 8.150 nan 0.000 0.516 54 Q N 3.298 123.012 119.800 -0.143 0.000 2.678 54 Q HA 0.293 4.633 4.340 0.001 0.000 0.222 54 Q C 0.311 176.152 176.000 -0.265 0.000 1.281 54 Q CA -0.178 55.289 55.803 -0.561 0.000 0.994 54 Q CB -0.051 28.277 28.738 -0.683 0.000 1.452 54 Q HN 0.872 nan 8.270 nan 0.000 0.570 55 L N 0.942 122.076 121.223 -0.150 0.000 2.201 55 L HA 0.006 4.346 4.340 0.001 0.000 0.212 55 L C 0.609 177.516 176.870 0.062 0.000 1.105 55 L CA 0.717 55.568 54.840 0.018 0.000 0.775 55 L CB 0.102 42.243 42.059 0.136 0.000 0.913 55 L HN 0.476 nan 8.230 nan 0.000 0.440 56 D N 0.103 120.565 120.400 0.103 0.000 2.479 56 D HA 0.135 4.776 4.640 0.001 0.000 0.246 56 D C -0.151 176.250 176.300 0.168 0.000 1.336 56 D CA -0.402 53.692 54.000 0.156 0.000 0.967 56 D CB 1.091 42.017 40.800 0.210 0.000 1.275 56 D HN 0.159 nan 8.370 nan 0.000 0.577 57 K N 1.168 121.608 120.400 0.066 0.000 2.646 57 K HA 0.168 4.489 4.320 0.001 0.000 0.206 57 K C 0.773 177.407 176.600 0.057 0.000 1.069 57 K CA -0.384 55.901 56.287 -0.004 0.000 1.067 57 K CB 0.258 32.699 32.500 -0.099 0.000 0.807 57 K HN 0.112 nan 8.250 nan 0.000 0.482 58 S N -0.327 115.475 115.700 0.170 0.000 2.507 58 S HA -0.058 4.412 4.470 0.001 0.000 0.235 58 S C 1.688 176.371 174.600 0.139 0.000 0.988 58 S CA 0.721 59.004 58.200 0.139 0.000 0.944 58 S CB -0.194 63.084 63.200 0.131 0.000 0.762 58 S HN 0.505 nan 8.310 nan 0.000 0.526 59 G N 0.733 109.627 108.800 0.156 0.000 2.939 59 G HA2 0.332 4.292 3.960 0.001 0.000 0.210 59 G HA3 0.332 4.292 3.960 0.001 0.000 0.210 59 G C 0.339 175.180 174.900 -0.098 0.000 1.160 59 G CA -0.523 44.614 45.100 0.062 0.000 0.770 59 G HN 0.482 nan 8.290 nan 0.000 0.543 60 L N 1.351 122.503 121.223 -0.118 0.000 2.534 60 L HA 0.123 4.464 4.340 0.001 0.000 0.271 60 L C -0.996 175.751 176.870 -0.206 0.000 1.178 60 L CA -1.237 53.491 54.840 -0.186 0.000 0.907 60 L CB 1.161 43.176 42.059 -0.072 0.000 1.164 60 L HN 0.008 nan 8.230 nan 0.000 0.482 61 P HA -0.135 nan 4.420 nan 0.000 0.215 61 P C 0.195 177.428 177.300 -0.112 0.000 1.157 61 P CA 1.049 63.971 63.100 -0.297 0.000 0.874 61 P CB 0.264 31.651 31.700 -0.522 0.000 0.790 62 S N -2.878 112.803 115.700 -0.033 0.000 2.727 62 S HA 0.190 4.661 4.470 0.001 0.000 0.278 62 S C 0.271 174.971 174.600 0.168 0.000 1.186 62 S CA -0.378 57.877 58.200 0.090 0.000 0.836 62 S CB 0.470 63.746 63.200 0.128 0.000 1.186 62 S HN 0.123 nan 8.310 nan 0.000 0.499 63 D N 0.142 120.622 120.400 0.134 0.000 2.378 63 D HA -0.105 4.536 4.640 0.001 0.000 0.222 63 D C 1.284 177.673 176.300 0.148 0.000 0.980 63 D CA 0.373 54.450 54.000 0.128 0.000 0.907 63 D CB -0.266 40.581 40.800 0.077 0.000 0.899 63 D HN 0.525 nan 8.370 nan 0.000 0.527 64 R N -0.844 119.772 120.500 0.193 0.000 2.235 64 R HA 0.055 4.395 4.340 0.001 0.000 0.213 64 R C 0.056 176.375 176.300 0.031 0.000 1.059 64 R CA 0.321 56.482 56.100 0.103 0.000 0.997 64 R CB -0.039 30.317 30.300 0.094 0.000 0.884 64 R HN 0.131 nan 8.270 nan 0.000 0.462 65 F N 0.155 120.119 119.950 0.022 0.000 2.415 65 F HA 0.319 4.846 4.527 0.001 0.000 0.348 65 F C -0.239 175.603 175.800 0.071 0.000 1.119 65 F CA -1.054 56.947 58.000 0.001 0.000 1.069 65 F CB 0.985 39.964 39.000 -0.034 0.000 1.124 65 F HN -0.214 nan 8.300 nan 0.000 0.472 66 F N 2.583 122.528 119.950 -0.009 0.000 2.591 66 F HA 0.812 5.340 4.527 0.001 0.000 0.309 66 F C -1.374 174.389 175.800 -0.062 0.000 1.098 66 F CA -0.818 57.169 58.000 -0.021 0.000 0.937 66 F CB 1.299 40.278 39.000 -0.034 0.000 1.250 66 F HN 0.565 nan 8.300 nan 0.000 0.447 67 A N 4.438 126.690 122.820 -0.945 0.000 2.454 67 A HA 0.806 5.127 4.320 0.001 0.000 0.302 67 A C -1.472 175.730 177.584 -0.638 0.000 1.079 67 A CA -0.509 51.170 52.037 -0.596 0.000 0.731 67 A CB 1.753 20.638 19.000 -0.192 0.000 1.299 67 A HN 0.884 nan 8.150 nan 0.000 0.413 68 E N 0.205 120.261 120.200 -0.239 0.000 2.413 68 E HA 0.724 5.074 4.350 0.001 0.000 0.277 68 E C -1.010 175.368 176.600 -0.370 0.000 0.958 68 E CA -0.994 55.319 56.400 -0.145 0.000 0.779 68 E CB 1.862 31.542 29.700 -0.033 0.000 1.278 68 E HN 0.531 nan 8.360 nan 0.000 0.456 69 R N 2.174 122.411 120.500 -0.439 0.000 2.640 69 R HA 0.217 4.557 4.340 0.001 0.000 0.240 69 R C -2.282 173.875 176.300 -0.239 0.000 1.519 69 R CA -1.182 54.599 56.100 -0.531 0.000 1.570 69 R CB 0.569 30.201 30.300 -1.115 0.000 1.446 69 R HN 0.403 nan 8.270 nan 0.000 0.738 70 P HA -0.199 nan 4.420 nan 0.000 0.218 70 P C -0.024 177.248 177.300 -0.047 0.000 1.154 70 P CA 1.534 64.607 63.100 -0.046 0.000 0.872 70 P CB 0.265 31.953 31.700 -0.021 0.000 0.790 71 E N -2.574 117.585 120.200 -0.068 0.000 2.558 71 E HA 0.290 4.641 4.350 0.001 0.000 0.205 71 E C 0.904 177.463 176.600 -0.068 0.000 1.006 71 E CA 0.290 56.657 56.400 -0.055 0.000 0.961 71 E CB -0.002 29.670 29.700 -0.046 0.000 1.044 71 E HN 0.145 nan 8.360 nan 0.000 0.465 72 G N 1.812 110.552 108.800 -0.100 0.000 2.155 72 G HA2 -0.359 3.602 3.960 0.001 0.000 0.257 72 G HA3 -0.359 3.602 3.960 0.001 0.000 0.257 72 G C 0.778 175.609 174.900 -0.115 0.000 0.983 72 G CA 0.907 45.943 45.100 -0.105 0.000 0.676 72 G HN 0.470 nan 8.290 nan 0.000 0.528 73 S N -1.956 113.668 115.700 -0.126 0.000 3.385 73 S HA 0.596 5.067 4.470 0.001 0.000 0.176 73 S C 0.763 175.279 174.600 -0.141 0.000 0.851 73 S CA 0.406 58.537 58.200 -0.114 0.000 1.039 73 S CB 0.552 63.702 63.200 -0.083 0.000 1.241 73 S HN 0.954 nan 8.310 nan 0.000 0.859 74 V N 2.739 122.585 119.914 -0.113 0.000 2.673 74 V HA 0.469 4.590 4.120 0.001 0.000 0.303 74 V C 0.326 176.342 176.094 -0.131 0.000 1.046 74 V CA 0.297 62.538 62.300 -0.099 0.000 1.126 74 V CB 0.911 32.698 31.823 -0.060 0.000 0.934 74 V HN 0.720 nan 8.190 nan 0.000 0.487 75 S N 3.160 118.808 115.700 -0.086 0.000 2.542 75 S HA 0.700 5.170 4.470 0.001 0.000 0.293 75 S C -0.483 174.220 174.600 0.170 0.000 1.089 75 S CA -0.507 57.658 58.200 -0.057 0.000 0.961 75 S CB 1.826 64.980 63.200 -0.077 0.000 1.062 75 S HN 0.816 nan 8.310 nan 0.000 0.483 76 T N 4.054 118.659 114.554 0.086 0.000 2.824 76 T HA 0.501 4.851 4.350 0.001 0.000 0.282 76 T C -1.227 173.385 174.700 -0.146 0.000 0.993 76 T CA -0.412 61.720 62.100 0.053 0.000 0.967 76 T CB 1.200 70.074 68.868 0.009 0.000 0.960 76 T HN 0.517 nan 8.240 nan 0.000 0.441 77 L N 3.958 124.934 121.223 -0.412 0.000 2.280 77 L HA 0.574 4.915 4.340 0.001 0.000 0.287 77 L C -0.596 176.020 176.870 -0.423 0.000 1.023 77 L CA -0.213 54.204 54.840 -0.706 0.000 0.819 77 L CB 0.473 41.638 42.059 -1.491 0.000 1.212 77 L HN 0.466 nan 8.230 nan 0.000 0.420 78 K N 6.412 126.656 120.400 -0.261 0.000 2.182 78 K HA 0.620 4.941 4.320 0.001 0.000 0.262 78 K C -1.166 175.246 176.600 -0.313 0.000 0.957 78 K CA -0.504 55.665 56.287 -0.196 0.000 0.842 78 K CB 2.063 34.558 32.500 -0.008 0.000 1.099 78 K HN 0.550 nan 8.250 nan 0.000 0.438 79 I N 3.018 123.342 120.570 -0.410 0.000 2.411 79 I HA 0.178 4.348 4.170 0.001 0.000 0.284 79 I C -0.246 175.663 176.117 -0.348 0.000 1.012 79 I CA -0.705 60.230 61.300 -0.609 0.000 1.119 79 I CB 1.712 39.211 38.000 -0.834 0.000 1.261 79 I HN 0.425 nan 8.210 nan 0.000 0.448 80 Q N 5.006 124.649 119.800 -0.262 0.000 2.227 80 Q HA 0.490 4.830 4.340 0.001 0.000 0.245 80 Q C -0.268 175.663 176.000 -0.116 0.000 0.926 80 Q CA -0.877 54.838 55.803 -0.147 0.000 0.895 80 Q CB 1.121 29.800 28.738 -0.097 0.000 1.230 80 Q HN 0.392 nan 8.270 nan 0.000 0.450 81 R N 0.384 120.841 120.500 -0.070 0.000 3.158 81 R HA -0.156 4.185 4.340 0.001 0.000 0.244 81 R C -0.386 175.897 176.300 -0.029 0.000 0.900 81 R CA 0.579 56.658 56.100 -0.035 0.000 0.618 81 R CB -2.209 28.082 30.300 -0.015 0.000 1.061 81 R HN 0.794 nan 8.270 nan 0.000 0.471 82 T N -1.089 113.438 114.554 -0.046 0.000 2.946 82 T HA 0.073 4.424 4.350 0.001 0.000 0.312 82 T C 0.434 175.154 174.700 0.034 0.000 1.066 82 T CA -0.346 61.739 62.100 -0.025 0.000 1.138 82 T CB 1.280 70.132 68.868 -0.026 0.000 1.014 82 T HN 0.201 nan 8.240 nan 0.000 0.544 83 Q N 1.856 121.700 119.800 0.072 0.000 2.351 83 Q HA 0.314 4.655 4.340 0.001 0.000 0.273 83 Q C 1.022 177.094 176.000 0.120 0.000 1.077 83 Q CA -0.953 54.907 55.803 0.094 0.000 0.843 83 Q CB 1.828 30.629 28.738 0.106 0.000 1.367 83 Q HN 0.710 nan 8.270 nan 0.000 0.449 84 Q N 0.929 120.799 119.800 0.116 0.000 2.152 84 Q HA -0.228 4.112 4.340 0.001 0.000 0.206 84 Q C 1.514 177.601 176.000 0.145 0.000 0.985 84 Q CA 2.138 58.020 55.803 0.132 0.000 0.863 84 Q CB 0.004 28.813 28.738 0.118 0.000 0.904 84 Q HN 0.731 nan 8.270 nan 0.000 0.422 85 E N -0.122 120.161 120.200 0.138 0.000 2.401 85 E HA -0.194 4.156 4.350 0.001 0.000 0.199 85 E C 0.367 177.081 176.600 0.190 0.000 1.023 85 E CA 1.194 57.679 56.400 0.143 0.000 0.859 85 E CB -0.052 29.722 29.700 0.123 0.000 0.780 85 E HN 0.305 nan 8.360 nan 0.000 0.523 86 D N 1.148 121.688 120.400 0.235 0.000 2.347 86 D HA 0.010 4.651 4.640 0.001 0.000 0.213 86 D C 0.049 176.559 176.300 0.350 0.000 0.985 86 D CA 0.316 54.525 54.000 0.349 0.000 0.879 86 D CB 0.102 41.085 40.800 0.305 0.000 0.919 86 D HN 0.000 nan 8.370 nan 0.000 0.526 87 S N 0.681 116.529 115.700 0.247 0.000 2.546 87 S HA 0.406 4.876 4.470 0.001 0.000 0.290 87 S C 0.365 175.074 174.600 0.181 0.000 1.262 87 S CA -0.079 58.259 58.200 0.230 0.000 1.083 87 S CB 0.619 63.935 63.200 0.193 0.000 0.859 87 S HN 0.376 nan 8.310 nan 0.000 0.495 88 A N 3.267 126.193 122.820 0.176 0.000 2.415 88 A HA 0.574 4.894 4.320 0.001 0.000 0.294 88 A C -1.456 176.110 177.584 -0.029 0.000 1.019 88 A CA -0.738 51.297 52.037 -0.004 0.000 0.603 88 A CB 0.567 19.446 19.000 -0.201 0.000 1.382 88 A HN 0.512 nan 8.150 nan 0.000 0.483 89 V N 1.040 120.874 119.914 -0.133 0.000 2.370 89 V HA 0.460 4.581 4.120 0.001 0.000 0.279 89 V C -1.251 174.750 176.094 -0.155 0.000 1.029 89 V CA -0.110 62.151 62.300 -0.065 0.000 0.870 89 V CB 0.724 32.511 31.823 -0.060 0.000 0.984 89 V HN 0.637 nan 8.190 nan 0.000 0.451 90 Y N 5.471 125.856 120.300 0.142 0.000 2.341 90 Y HA 0.587 5.138 4.550 0.001 0.000 0.340 90 Y C 0.159 176.250 175.900 0.318 0.000 0.997 90 Y CA -0.413 57.851 58.100 0.273 0.000 1.149 90 Y CB 1.144 39.778 38.460 0.289 0.000 1.171 90 Y HN 0.434 nan 8.280 nan 0.000 0.494 91 L N 3.650 125.142 121.223 0.448 0.000 2.331 91 L HA 0.621 4.961 4.340 0.001 0.000 0.275 91 L C -0.540 176.537 176.870 0.344 0.000 1.022 91 L CA -0.765 54.301 54.840 0.377 0.000 0.812 91 L CB 1.658 43.940 42.059 0.371 0.000 1.257 91 L HN 0.655 nan 8.230 nan 0.000 0.435 92 c N 2.560 121.172 118.600 0.020 0.000 2.563 92 c HA 0.963 5.534 4.570 0.001 0.000 0.314 92 c C -0.269 173.676 174.090 -0.241 0.000 1.199 92 c CA -0.233 55.865 56.329 -0.384 0.000 1.564 92 c CB 0.918 42.894 42.510 -0.890 0.000 2.173 92 c HN 0.946 nan 8.230 nan 0.000 0.485 93 A N 3.357 126.020 122.820 -0.262 0.000 2.539 93 A HA 0.942 5.263 4.320 0.001 0.000 0.296 93 A C -0.591 176.998 177.584 0.007 0.000 1.073 93 A CA -0.044 51.776 52.037 -0.363 0.000 0.700 93 A CB 1.684 19.999 19.000 -1.142 0.000 1.296 93 A HN 1.808 nan 8.150 nan 0.000 0.405 94 S N 0.051 115.816 115.700 0.108 0.000 2.595 94 S HA 0.923 5.393 4.470 0.001 0.000 0.281 94 S C -0.489 174.361 174.600 0.417 0.000 1.117 94 S CA 0.140 58.516 58.200 0.294 0.000 0.873 94 S CB 1.639 64.982 63.200 0.239 0.000 1.108 94 S HN 2.238 nan 8.310 nan 0.000 0.477 95 S N 0.968 116.822 115.700 0.257 0.000 2.556 95 S HA 0.544 5.014 4.470 0.001 0.000 0.271 95 S C 0.239 174.547 174.600 -0.488 0.000 1.135 95 S CA -0.771 57.369 58.200 -0.100 0.000 0.858 95 S CB 1.212 64.530 63.200 0.198 0.000 1.114 95 S HN 0.993 nan 8.310 nan 0.000 0.468 96 L N 1.937 122.705 121.223 -0.759 0.000 2.046 96 L HA 0.407 4.748 4.340 0.001 0.000 0.208 96 L C 0.895 177.725 176.870 -0.068 0.000 1.077 96 L CA 2.746 57.316 54.840 -0.450 0.000 0.747 96 L CB -0.906 40.860 42.059 -0.489 0.000 0.896 96 L HN 1.193 nan 8.230 nan 0.000 0.432 97 G N -2.872 105.988 108.800 0.101 0.000 2.430 97 G HA2 0.127 4.088 3.960 0.001 0.000 0.300 97 G HA3 0.127 4.088 3.960 0.001 0.000 0.300 97 G C -0.431 174.599 174.900 0.217 0.000 1.330 97 G CA 0.154 45.365 45.100 0.185 0.000 0.813 97 G HN 0.033 nan 8.290 nan 0.000 0.487 98 Q N -0.711 119.183 119.800 0.156 0.000 2.197 98 Q HA -0.080 4.261 4.340 0.001 0.000 0.207 98 Q C 2.311 178.329 176.000 0.031 0.000 0.984 98 Q CA 2.584 58.443 55.803 0.094 0.000 0.869 98 Q CB -0.246 28.519 28.738 0.045 0.000 0.906 98 Q HN 0.745 nan 8.270 nan 0.000 0.426 99 A N -0.974 121.840 122.820 -0.010 0.000 2.238 99 A HA 0.094 4.414 4.320 0.001 0.000 0.208 99 A C -0.256 177.056 177.584 -0.452 0.000 1.177 99 A CA 0.127 52.028 52.037 -0.228 0.000 0.804 99 A CB -0.014 18.798 19.000 -0.314 0.000 0.823 99 A HN 0.384 nan 8.150 nan 0.000 0.482 106 Q N 0.909 120.708 119.800 -0.002 0.000 2.261 106 Q HA 0.413 4.753 4.340 0.001 0.000 0.252 106 Q C -1.171 174.793 176.000 -0.060 0.000 0.915 106 Q CA -0.440 55.358 55.803 -0.008 0.000 0.915 106 Q CB 1.006 29.624 28.738 -0.200 0.000 1.204 106 Q HN 0.379 nan 8.270 nan 0.000 0.421 107 Y N 1.556 121.876 120.300 0.033 0.000 2.328 107 Y HA 0.338 4.888 4.550 0.000 0.000 0.337 107 Y C -0.631 175.255 175.900 -0.023 0.000 0.966 107 Y CA -0.553 57.604 58.100 0.095 0.000 1.136 107 Y CB 0.776 39.302 38.460 0.109 0.000 1.170 107 Y HN 0.493 nan 8.280 nan 0.000 0.470 108 F N 1.207 121.203 119.950 0.076 0.000 2.399 108 F HA 0.619 5.146 4.527 0.000 0.000 0.328 108 F C 1.071 176.882 175.800 0.019 0.000 1.084 108 F CA -0.637 57.379 58.000 0.026 0.000 1.053 108 F CB 1.051 40.020 39.000 -0.052 0.000 1.209 108 F HN 0.557 nan 8.300 nan 0.000 0.502 109 G N 1.346 110.239 108.800 0.155 0.000 2.563 109 G HA2 0.327 4.288 3.960 0.001 0.000 0.283 109 G HA3 0.327 4.288 3.960 0.001 0.000 0.283 109 G C -1.891 173.056 174.900 0.079 0.000 1.309 109 G CA -0.963 44.178 45.100 0.070 0.000 1.022 109 G HN 0.485 nan 8.290 nan 0.000 0.501 110 P HA 0.153 nan 4.420 nan 0.000 0.236 110 P C 0.861 178.132 177.300 -0.048 0.000 1.177 110 P CA 1.113 64.203 63.100 -0.017 0.000 0.773 110 P CB 0.219 31.895 31.700 -0.040 0.000 0.878 111 G N -0.543 108.250 108.800 -0.012 0.000 2.712 111 G HA2 -0.110 3.850 3.960 0.001 0.000 0.686 111 G HA3 -0.110 3.850 3.960 0.001 0.000 0.686 111 G C -0.880 173.975 174.900 -0.075 0.000 1.321 111 G CA -0.692 44.409 45.100 0.002 0.000 0.813 111 G HN 0.151 nan 8.290 nan 0.000 0.599 112 T N 1.205 115.767 114.554 0.013 0.000 2.791 112 T HA 0.534 4.885 4.350 0.001 0.000 0.288 112 T C 0.524 175.198 174.700 -0.044 0.000 0.999 112 T CA -0.530 61.538 62.100 -0.055 0.000 0.952 112 T CB 1.175 70.094 68.868 0.084 0.000 0.938 112 T HN 0.700 nan 8.240 nan 0.000 0.444 113 R N 3.578 123.910 120.500 -0.280 0.000 2.210 113 R HA 0.465 4.805 4.340 0.001 0.000 0.338 113 R C -0.876 175.382 176.300 -0.069 0.000 1.062 113 R CA -0.657 55.317 56.100 -0.210 0.000 0.902 113 R CB 0.127 30.160 30.300 -0.444 0.000 1.050 113 R HN 0.385 nan 8.270 nan 0.000 0.461 114 L N 3.804 125.123 121.223 0.160 0.000 2.307 114 L HA 0.459 4.799 4.340 0.001 0.000 0.284 114 L C -1.056 175.984 176.870 0.283 0.000 1.023 114 L CA 0.239 55.220 54.840 0.235 0.000 0.810 114 L CB 2.210 44.425 42.059 0.260 0.000 1.231 114 L HN 0.548 nan 8.230 nan 0.000 0.423 115 T N 4.632 119.367 114.554 0.301 0.000 2.840 115 T HA 0.539 4.890 4.350 0.001 0.000 0.287 115 T C -0.849 173.960 174.700 0.182 0.000 0.991 115 T CA -0.361 61.870 62.100 0.219 0.000 0.964 115 T CB 1.380 70.293 68.868 0.076 0.000 0.954 115 T HN 0.335 nan 8.240 nan 0.000 0.438 116 V N 3.463 123.487 119.914 0.184 0.000 2.394 116 V HA 0.653 4.774 4.120 0.001 0.000 0.282 116 V C 0.487 176.698 176.094 0.196 0.000 1.031 116 V CA -0.481 61.917 62.300 0.165 0.000 0.881 116 V CB 1.607 33.513 31.823 0.139 0.000 0.982 116 V HN 0.917 nan 8.190 nan 0.000 0.451 117 T N 2.199 116.874 114.554 0.202 0.000 2.924 117 T HA 0.355 4.706 4.350 0.001 0.000 0.291 117 T C 0.773 175.558 174.700 0.142 0.000 1.045 117 T CA -0.343 61.891 62.100 0.223 0.000 1.015 117 T CB 2.001 71.076 68.868 0.345 0.000 1.103 117 T HN 0.810 nan 8.240 nan 0.000 0.496 118 E N 1.609 121.872 120.200 0.105 0.000 2.110 118 E HA -0.018 4.333 4.350 0.001 0.000 0.193 118 E C 0.188 176.824 176.600 0.062 0.000 0.988 118 E CA 1.315 57.757 56.400 0.070 0.000 0.804 118 E CB 0.238 29.965 29.700 0.046 0.000 0.745 118 E HN 0.600 nan 8.360 nan 0.000 0.458 119 D N -1.586 118.854 120.400 0.067 0.000 2.947 119 D HA 0.086 4.727 4.640 0.001 0.000 0.224 119 D C 0.577 176.936 176.300 0.099 0.000 1.230 119 D CA -0.399 53.635 54.000 0.058 0.000 0.871 119 D CB 1.191 42.003 40.800 0.019 0.000 1.671 119 D HN 0.039 nan 8.370 nan 0.000 0.507 120 L N 2.894 124.192 121.223 0.125 0.000 2.456 120 L HA -0.108 4.233 4.340 0.001 0.000 0.224 120 L C 2.204 179.237 176.870 0.271 0.000 1.148 120 L CA 0.714 55.688 54.840 0.223 0.000 0.825 120 L CB -0.259 41.968 42.059 0.280 0.000 0.937 120 L HN 0.387 nan 8.230 nan 0.000 0.450 121 K N -0.663 119.794 120.400 0.095 0.000 2.555 121 K HA -0.103 4.217 4.320 0.001 0.000 0.193 121 K C 1.009 177.598 176.600 -0.018 0.000 1.032 121 K CA 1.010 57.299 56.287 0.003 0.000 1.004 121 K CB -0.344 32.083 32.500 -0.121 0.000 0.804 121 K HN 0.433 nan 8.250 nan 0.000 0.496 122 N N 0.860 119.594 118.700 0.056 0.000 2.463 122 N HA -0.002 4.739 4.740 0.001 0.000 0.181 122 N C -0.541 175.082 175.510 0.189 0.000 1.078 122 N CA -0.150 52.935 53.050 0.058 0.000 0.902 122 N CB 0.421 38.841 38.487 -0.112 0.000 0.970 122 N HN -0.057 nan 8.380 nan 0.000 0.451 123 V N 1.925 121.945 119.914 0.177 0.000 2.488 123 V HA 0.180 4.300 4.120 0.001 0.000 0.277 123 V C -0.583 175.466 176.094 -0.075 0.000 1.046 123 V CA 0.281 62.760 62.300 0.299 0.000 0.986 123 V CB -0.076 31.906 31.823 0.264 0.000 0.989 123 V HN 0.030 nan 8.190 nan 0.000 0.475 124 F N 6.001 126.119 119.950 0.280 0.000 2.569 124 F HA 0.563 5.090 4.527 0.001 0.000 0.312 124 F C -2.297 173.325 175.800 -0.298 0.000 1.109 124 F CA -2.171 55.862 58.000 0.056 0.000 0.919 124 F CB 2.765 41.812 39.000 0.078 0.000 1.211 124 F HN 0.311 nan 8.300 nan 0.000 0.446 125 P HA 0.262 nan 4.420 nan 0.000 0.278 125 P C -2.835 174.225 177.300 -0.400 0.000 1.258 125 P CA -1.767 60.751 63.100 -0.969 0.000 0.811 125 P CB 0.915 32.305 31.700 -0.517 0.000 1.063 126 P HA 0.259 nan 4.420 nan 0.000 0.276 126 P C -0.486 176.791 177.300 -0.038 0.000 1.244 126 P CA -0.057 63.016 63.100 -0.045 0.000 0.801 126 P CB 1.117 32.720 31.700 -0.162 0.000 1.006 127 E N 0.113 120.336 120.200 0.040 0.000 2.191 127 E HA 0.458 4.808 4.350 0.001 0.000 0.274 127 E C -0.870 175.749 176.600 0.031 0.000 0.948 127 E CA -1.022 55.389 56.400 0.019 0.000 0.802 127 E CB 1.847 31.566 29.700 0.031 0.000 1.137 127 E HN 0.171 nan 8.360 nan 0.000 0.397 128 V N 1.515 121.430 119.914 0.001 0.000 2.656 128 V HA 0.737 4.858 4.120 0.001 0.000 0.307 128 V C -0.598 175.492 176.094 -0.007 0.000 1.051 128 V CA -0.672 61.627 62.300 -0.003 0.000 0.893 128 V CB 1.650 33.441 31.823 -0.054 0.000 0.999 128 V HN 0.776 nan 8.190 nan 0.000 0.426 129 A N 3.766 126.598 122.820 0.021 0.000 2.449 129 A HA 0.906 5.227 4.320 0.001 0.000 0.302 129 A C -1.287 176.271 177.584 -0.044 0.000 1.048 129 A CA -0.574 51.426 52.037 -0.062 0.000 0.708 129 A CB 2.068 20.999 19.000 -0.116 0.000 1.274 129 A HN 0.636 nan 8.150 nan 0.000 0.410 130 V N 1.713 121.532 119.914 -0.158 0.000 2.513 130 V HA 0.564 4.685 4.120 0.001 0.000 0.299 130 V C -1.237 174.729 176.094 -0.215 0.000 1.035 130 V CA -0.258 62.038 62.300 -0.006 0.000 0.889 130 V CB 1.250 33.118 31.823 0.075 0.000 0.988 130 V HN 0.687 nan 8.190 nan 0.000 0.440 131 F N 2.212 122.202 119.950 0.066 0.000 2.426 131 F HA 0.471 4.999 4.527 0.001 0.000 0.348 131 F C 0.705 176.475 175.800 -0.050 0.000 1.124 131 F CA -0.708 57.305 58.000 0.020 0.000 1.008 131 F CB 1.134 40.141 39.000 0.012 0.000 1.139 131 F HN 0.468 nan 8.300 nan 0.000 0.452 132 E N 3.914 124.135 120.200 0.037 0.000 2.390 132 E HA 0.179 4.530 4.350 0.001 0.000 0.261 132 E C -2.144 174.306 176.600 -0.249 0.000 1.076 132 E CA -1.660 54.643 56.400 -0.161 0.000 0.905 132 E CB 0.278 29.991 29.700 0.022 0.000 0.984 132 E HN 0.285 nan 8.360 nan 0.000 0.427 133 P HA -0.079 nan 4.420 nan 0.000 0.266 133 P C -0.671 176.492 177.300 -0.227 0.000 1.193 133 P CA 0.124 62.941 63.100 -0.473 0.000 0.770 133 P CB 0.566 31.765 31.700 -0.834 0.000 0.836 134 S N 1.190 116.804 115.700 -0.143 0.000 2.531 134 S HA 0.033 4.503 4.470 0.001 0.000 0.279 134 S C 1.305 175.886 174.600 -0.033 0.000 1.305 134 S CA -0.273 57.891 58.200 -0.060 0.000 1.058 134 S CB 0.307 63.479 63.200 -0.048 0.000 0.899 134 S HN 0.364 nan 8.310 nan 0.000 0.493 135 E N 4.222 124.430 120.200 0.013 0.000 2.204 135 E HA -0.002 4.349 4.350 0.001 0.000 0.194 135 E C 1.952 178.576 176.600 0.039 0.000 0.989 135 E CA 1.573 58.000 56.400 0.046 0.000 0.824 135 E CB -0.400 29.337 29.700 0.062 0.000 0.756 135 E HN 0.777 nan 8.360 nan 0.000 0.477 136 A N 0.542 123.375 122.820 0.022 0.000 1.930 136 A HA -0.193 4.127 4.320 0.001 0.000 0.217 136 A C 2.168 179.778 177.584 0.043 0.000 1.175 136 A CA 1.622 53.672 52.037 0.023 0.000 0.627 136 A CB -0.559 18.436 19.000 -0.008 0.000 0.815 136 A HN 0.398 nan 8.150 nan 0.000 0.443 137 E N 0.049 120.261 120.200 0.019 0.000 2.077 137 E HA -0.177 4.173 4.350 0.001 0.000 0.193 137 E C 1.873 178.505 176.600 0.054 0.000 0.989 137 E CA 1.303 57.724 56.400 0.035 0.000 0.800 137 E CB -0.259 29.429 29.700 -0.019 0.000 0.746 137 E HN 0.643 nan 8.360 nan 0.000 0.452 138 I N 0.714 121.304 120.570 0.033 0.000 2.163 138 I HA -0.277 3.893 4.170 0.001 0.000 0.243 138 I C 2.753 178.912 176.117 0.070 0.000 1.085 138 I CA 1.307 62.639 61.300 0.054 0.000 1.347 138 I CB -0.351 37.698 38.000 0.082 0.000 1.044 138 I HN 0.167 nan 8.210 nan 0.000 0.408 139 S N -0.532 115.215 115.700 0.079 0.000 2.387 139 S HA -0.250 4.220 4.470 0.001 0.000 0.226 139 S C 2.099 176.756 174.600 0.095 0.000 1.026 139 S CA 1.404 59.652 58.200 0.080 0.000 0.972 139 S CB -0.278 62.969 63.200 0.078 0.000 0.814 139 S HN 0.531 nan 8.310 nan 0.000 0.477 140 H N 0.333 119.409 119.070 0.009 0.000 2.403 140 H HA 0.081 4.637 4.556 0.001 0.000 0.298 140 H C 2.134 177.463 175.328 0.002 0.000 1.059 140 H CA 2.113 58.163 56.048 0.003 0.000 1.363 140 H CB -0.035 29.725 29.762 -0.003 0.000 1.410 140 H HN 0.550 nan 8.280 nan 0.000 0.528 141 T N -3.849 110.704 114.554 -0.002 0.000 2.975 141 T HA 0.099 4.449 4.350 0.001 0.000 0.257 141 T C 0.442 175.127 174.700 -0.025 0.000 1.003 141 T CA 0.157 62.224 62.100 -0.055 0.000 0.932 141 T CB 0.460 69.330 68.868 0.004 0.000 1.087 141 T HN 0.232 nan 8.240 nan 0.000 0.512 142 Q N 0.338 120.142 119.800 0.007 0.000 2.460 142 Q HA -0.109 4.232 4.340 0.001 0.000 0.248 142 Q C -0.584 175.436 176.000 0.034 0.000 0.847 142 Q CA 1.076 56.895 55.803 0.026 0.000 1.214 142 Q CB -1.691 27.055 28.738 0.013 0.000 1.523 142 Q HN 0.575 nan 8.270 nan 0.000 0.602 143 K N -0.441 119.971 120.400 0.019 0.000 2.395 143 K HA 0.872 5.192 4.320 0.001 0.000 0.247 143 K C -0.548 176.039 176.600 -0.021 0.000 0.973 143 K CA -0.295 55.995 56.287 0.004 0.000 0.828 143 K CB 2.345 34.833 32.500 -0.020 0.000 1.272 143 K HN 0.054 nan 8.250 nan 0.000 0.439 144 A N 1.093 123.876 122.820 -0.061 0.000 2.385 144 A HA 0.510 4.830 4.320 0.001 0.000 0.290 144 A C -0.888 176.541 177.584 -0.257 0.000 1.094 144 A CA -0.584 51.342 52.037 -0.185 0.000 0.729 144 A CB 0.892 19.756 19.000 -0.226 0.000 1.194 144 A HN 0.483 nan 8.150 nan 0.000 0.442 145 T N 3.419 117.812 114.554 -0.267 0.000 2.749 145 T HA 0.541 4.892 4.350 0.001 0.000 0.287 145 T C -0.279 174.233 174.700 -0.313 0.000 0.970 145 T CA -0.075 61.870 62.100 -0.259 0.000 0.980 145 T CB 0.387 69.157 68.868 -0.164 0.000 0.924 145 T HN 0.393 nan 8.240 nan 0.000 0.456 146 L N 3.450 124.459 121.223 -0.357 0.000 2.343 146 L HA 0.679 5.020 4.340 0.001 0.000 0.275 146 L C -0.167 176.691 176.870 -0.020 0.000 1.056 146 L CA -0.601 54.082 54.840 -0.261 0.000 0.804 146 L CB 1.513 43.365 42.059 -0.346 0.000 1.203 146 L HN 0.352 nan 8.230 nan 0.000 0.440 147 V N 0.889 120.918 119.914 0.192 0.000 2.604 147 V HA 0.436 4.556 4.120 0.001 0.000 0.305 147 V C -0.823 175.557 176.094 0.477 0.000 1.043 147 V CA -0.696 61.782 62.300 0.298 0.000 0.888 147 V CB 2.000 33.891 31.823 0.113 0.000 0.995 147 V HN 0.886 nan 8.190 nan 0.000 0.429 148 c N 6.452 125.317 118.600 0.441 0.000 2.379 148 c HA 0.831 5.401 4.570 0.001 0.000 0.323 148 c C -0.839 173.370 174.090 0.198 0.000 1.262 148 c CA -0.483 55.986 56.329 0.233 0.000 1.581 148 c CB 0.451 42.870 42.510 -0.151 0.000 2.221 148 c HN 0.778 nan 8.230 nan 0.000 0.497 149 L N 5.397 126.761 121.223 0.236 0.000 2.349 149 L HA 0.706 5.046 4.340 0.001 0.000 0.278 149 L C 0.194 177.165 176.870 0.167 0.000 0.996 149 L CA 0.093 55.055 54.840 0.203 0.000 0.825 149 L CB 1.509 43.722 42.059 0.257 0.000 1.243 149 L HN 0.873 nan 8.230 nan 0.000 0.412 150 A N 2.561 125.483 122.820 0.170 0.000 2.271 150 A HA 0.828 5.149 4.320 0.001 0.000 0.317 150 A C -0.127 177.677 177.584 0.366 0.000 1.245 150 A CA -0.166 51.987 52.037 0.193 0.000 0.857 150 A CB 0.589 19.644 19.000 0.092 0.000 1.175 150 A HN 0.677 nan 8.150 nan 0.000 0.512 151 T N -1.439 113.298 114.554 0.304 0.000 2.901 151 T HA 0.662 5.012 4.350 0.001 0.000 0.293 151 T C 0.721 175.537 174.700 0.193 0.000 1.084 151 T CA 0.037 62.274 62.100 0.229 0.000 1.008 151 T CB 1.298 70.232 68.868 0.110 0.000 1.170 151 T HN 2.331 nan 8.240 nan 0.000 0.509 152 G N 1.008 109.818 108.800 0.017 0.000 2.179 152 G HA2 -0.178 3.782 3.960 0.001 0.000 0.257 152 G HA3 -0.178 3.782 3.960 0.001 0.000 0.257 152 G C -0.145 174.786 174.900 0.051 0.000 1.010 152 G CA 0.538 45.608 45.100 -0.050 0.000 0.736 152 G HN 1.343 nan 8.290 nan 0.000 0.513 153 F N -1.551 118.455 119.950 0.094 0.000 2.440 153 F HA 0.870 5.397 4.527 0.001 0.000 0.328 153 F C -0.236 175.813 175.800 0.416 0.000 1.070 153 F CA -2.703 55.383 58.000 0.143 0.000 1.011 153 F CB 1.246 40.261 39.000 0.024 0.000 1.226 153 F HN 0.185 nan 8.300 nan 0.000 0.491 154 Y N 2.689 123.310 120.300 0.536 0.000 2.424 154 Y HA 0.425 4.975 4.550 0.001 0.000 0.323 154 Y C -2.956 173.266 175.900 0.537 0.000 1.174 154 Y CA -2.180 56.226 58.100 0.509 0.000 1.060 154 Y CB 2.217 40.903 38.460 0.376 0.000 1.314 154 Y HN 0.555 nan 8.280 nan 0.000 0.439 155 P HA 0.110 nan 4.420 nan 0.000 0.286 155 P C -0.778 176.445 177.300 -0.127 0.000 1.293 155 P CA -0.093 62.534 63.100 -0.789 0.000 0.770 155 P CB 0.864 31.907 31.700 -1.096 0.000 1.206 156 D N -0.990 119.248 120.400 -0.270 0.000 2.801 156 D HA 0.052 4.692 4.640 0.001 0.000 0.232 156 D C -0.465 176.018 176.300 0.305 0.000 1.128 156 D CA -0.070 53.883 54.000 -0.078 0.000 1.003 156 D CB -1.337 39.010 40.800 -0.755 0.000 1.110 156 D HN 0.204 nan 8.370 nan 0.000 0.477 157 H N 0.297 119.440 119.070 0.121 0.000 2.539 157 H HA 0.444 5.000 4.556 0.001 0.000 0.247 157 H C 0.010 175.256 175.328 -0.135 0.000 1.363 157 H CA -1.046 54.982 56.048 -0.034 0.000 1.371 157 H CB 0.370 30.061 29.762 -0.118 0.000 1.438 157 H HN 0.228 nan 8.280 nan 0.000 0.523 158 V N -0.437 119.488 119.914 0.018 0.000 3.114 158 V HA 0.706 4.827 4.120 0.001 0.000 0.308 158 V C -0.486 175.609 176.094 0.002 0.000 1.168 158 V CA -1.071 61.187 62.300 -0.069 0.000 1.015 158 V CB 3.399 35.037 31.823 -0.307 0.000 1.050 158 V HN 0.420 nan 8.190 nan 0.000 0.433 159 E N 2.182 122.387 120.200 0.008 0.000 2.265 159 E HA 0.549 4.900 4.350 0.001 0.000 0.262 159 E C -1.427 175.187 176.600 0.024 0.000 0.889 159 E CA -0.478 55.964 56.400 0.071 0.000 0.789 159 E CB 2.825 32.623 29.700 0.163 0.000 1.221 159 E HN 0.794 nan 8.360 nan 0.000 0.414 160 L N 2.621 123.857 121.223 0.022 0.000 2.309 160 L HA 0.618 4.959 4.340 0.001 0.000 0.282 160 L C -0.732 176.153 176.870 0.025 0.000 1.036 160 L CA -0.134 54.695 54.840 -0.018 0.000 0.806 160 L CB 1.076 43.105 42.059 -0.049 0.000 1.220 160 L HN 0.687 nan 8.230 nan 0.000 0.429 161 S N 1.778 117.483 115.700 0.007 0.000 2.579 161 S HA 0.617 5.087 4.470 0.001 0.000 0.272 161 S C -1.673 172.915 174.600 -0.019 0.000 1.141 161 S CA -0.841 57.388 58.200 0.048 0.000 0.843 161 S CB 1.043 64.333 63.200 0.151 0.000 1.122 161 S HN 0.589 nan 8.310 nan 0.000 0.468 162 W N 0.291 121.514 121.300 -0.129 0.000 2.606 162 W HA 0.718 5.379 4.660 0.001 0.000 0.332 162 W C -1.562 174.749 176.519 -0.348 0.000 1.052 162 W CA -0.164 57.147 57.345 -0.057 0.000 1.223 162 W CB 1.463 30.897 29.460 -0.043 0.000 1.383 162 W HN 0.691 nan 8.180 nan 0.000 0.524 163 W N 2.699 124.123 121.300 0.207 0.000 2.781 163 W HA 0.616 5.276 4.660 0.001 0.000 0.333 163 W C -1.296 175.242 176.519 0.031 0.000 1.047 163 W CA -0.986 56.403 57.345 0.075 0.000 1.236 163 W CB 1.158 30.635 29.460 0.028 0.000 1.394 163 W HN -0.156 nan 8.180 nan 0.000 0.466 164 V N 4.622 124.611 119.914 0.124 0.000 2.378 164 V HA 0.258 4.379 4.120 0.001 0.000 0.288 164 V C 0.031 176.127 176.094 0.003 0.000 1.016 164 V CA -1.134 61.138 62.300 -0.047 0.000 0.840 164 V CB 1.307 33.083 31.823 -0.079 0.000 0.994 164 V HN 0.708 nan 8.190 nan 0.000 0.431 165 N N 4.098 122.778 118.700 -0.032 0.000 2.721 165 N HA -0.217 4.524 4.740 0.001 0.000 0.249 165 N C 1.167 176.735 175.510 0.097 0.000 1.072 165 N CA 1.494 54.560 53.050 0.025 0.000 0.710 165 N CB -1.088 37.399 38.487 -0.001 0.000 0.993 165 N HN 1.539 nan 8.380 nan 0.000 0.547 166 G N -1.468 107.438 108.800 0.176 0.000 2.179 166 G HA2 -0.346 3.614 3.960 0.001 0.000 0.260 166 G HA3 -0.346 3.614 3.960 0.001 0.000 0.260 166 G C -0.072 175.026 174.900 0.329 0.000 0.977 166 G CA 0.847 46.073 45.100 0.210 0.000 0.641 166 G HN 0.530 nan 8.290 nan 0.000 0.533 167 K N 0.504 121.071 120.400 0.278 0.000 2.345 167 K HA 0.469 4.789 4.320 0.001 0.000 0.255 167 K C -0.080 176.490 176.600 -0.051 0.000 0.934 167 K CA -0.724 55.668 56.287 0.175 0.000 0.801 167 K CB 2.154 34.690 32.500 0.060 0.000 1.137 167 K HN 0.303 nan 8.250 nan 0.000 0.424 168 E N 2.533 122.445 120.200 -0.480 0.000 2.384 168 E HA 0.113 4.463 4.350 0.001 0.000 0.266 168 E C -0.605 175.564 176.600 -0.718 0.000 1.012 168 E CA -0.621 55.094 56.400 -1.142 0.000 0.901 168 E CB 0.725 29.469 29.700 -1.594 0.000 0.967 168 E HN 0.361 nan 8.360 nan 0.000 0.435 169 V N 2.552 122.073 119.914 -0.655 0.000 2.667 169 V HA 0.382 4.503 4.120 0.001 0.000 0.308 169 V C 0.103 175.840 176.094 -0.595 0.000 1.048 169 V CA -0.495 61.513 62.300 -0.486 0.000 0.928 169 V CB 1.704 33.376 31.823 -0.251 0.000 1.004 169 V HN 0.838 nan 8.190 nan 0.000 0.444 170 H N 1.019 120.019 119.070 -0.116 0.000 2.521 170 H HA 0.289 4.845 4.556 0.001 0.000 0.267 170 H C 1.372 176.653 175.328 -0.078 0.000 0.963 170 H CA 0.814 56.812 56.048 -0.082 0.000 1.175 170 H CB 0.701 30.419 29.762 -0.073 0.000 1.450 170 H HN 0.704 nan 8.280 nan 0.000 0.472 171 S N 0.011 115.719 115.700 0.014 0.000 2.562 171 S HA 0.313 4.783 4.470 0.001 0.000 0.281 171 S C 1.328 175.873 174.600 -0.092 0.000 1.333 171 S CA 0.859 59.038 58.200 -0.036 0.000 1.052 171 S CB 0.194 63.363 63.200 -0.053 0.000 0.884 171 S HN 0.790 nan 8.310 nan 0.000 0.506 172 G N 2.339 111.086 108.800 -0.089 0.000 2.148 172 G HA2 -0.197 3.763 3.960 0.001 0.000 0.254 172 G HA3 -0.197 3.763 3.960 0.001 0.000 0.254 172 G C -0.043 174.759 174.900 -0.164 0.000 0.981 172 G CA 0.227 45.250 45.100 -0.129 0.000 0.670 172 G HN 1.003 nan 8.290 nan 0.000 0.528 173 V N 0.035 119.882 119.914 -0.112 0.000 2.581 173 V HA 0.831 4.951 4.120 0.001 0.000 0.303 173 V C 0.172 176.266 176.094 0.000 0.000 1.041 173 V CA 0.031 62.276 62.300 -0.092 0.000 0.907 173 V CB 2.033 33.850 31.823 -0.009 0.000 0.994 173 V HN 0.593 nan 8.190 nan 0.000 0.442 174 S N 2.568 118.289 115.700 0.036 0.000 2.776 174 S HA 0.579 5.049 4.470 0.001 0.000 0.284 174 S C -0.565 174.104 174.600 0.114 0.000 1.160 174 S CA -0.353 57.882 58.200 0.059 0.000 1.051 174 S CB 1.220 64.434 63.200 0.024 0.000 1.037 174 S HN 0.802 nan 8.310 nan 0.000 0.485 175 T N 3.890 118.518 114.554 0.123 0.000 2.855 175 T HA 0.389 4.740 4.350 0.001 0.000 0.281 175 T C -0.854 173.905 174.700 0.100 0.000 1.007 175 T CA -0.718 61.465 62.100 0.137 0.000 1.009 175 T CB 0.944 69.900 68.868 0.148 0.000 0.983 175 T HN 0.562 nan 8.240 nan 0.000 0.455 176 D N 3.620 124.080 120.400 0.100 0.000 2.488 176 D HA 0.072 4.712 4.640 0.001 0.000 0.238 176 D C -1.331 175.018 176.300 0.081 0.000 1.138 176 D CA -1.357 52.694 54.000 0.085 0.000 0.873 176 D CB 0.815 41.671 40.800 0.094 0.000 1.183 176 D HN 0.232 nan 8.370 nan 0.000 0.458 177 P HA -0.085 nan 4.420 nan 0.000 0.217 177 P C 0.107 177.446 177.300 0.064 0.000 1.150 177 P CA 1.180 64.313 63.100 0.056 0.000 0.832 177 P CB 0.437 32.161 31.700 0.039 0.000 0.787 178 Q N -1.707 118.137 119.800 0.073 0.000 2.340 178 Q HA 0.361 4.701 4.340 0.001 0.000 0.276 178 Q C -2.772 173.291 176.000 0.105 0.000 1.048 178 Q CA -2.135 53.715 55.803 0.078 0.000 0.832 178 Q CB 1.635 30.409 28.738 0.060 0.000 1.373 178 Q HN -0.080 nan 8.270 nan 0.000 0.409 179 P HA 0.090 nan 4.420 nan 0.000 0.268 179 P C -0.643 176.782 177.300 0.209 0.000 1.205 179 P CA -0.374 62.833 63.100 0.178 0.000 0.771 179 P CB 0.426 32.223 31.700 0.162 0.000 0.858 180 L N 3.441 124.795 121.223 0.219 0.000 2.357 180 L HA 0.308 4.649 4.340 0.001 0.000 0.273 180 L C 0.067 177.053 176.870 0.194 0.000 1.080 180 L CA -0.238 54.714 54.840 0.187 0.000 0.803 180 L CB 0.627 42.746 42.059 0.100 0.000 1.174 180 L HN 0.206 nan 8.230 nan 0.000 0.443 181 K N 3.639 124.093 120.400 0.089 0.000 2.297 181 K HA 0.136 4.456 4.320 0.001 0.000 0.286 181 K C 0.515 177.039 176.600 -0.127 0.000 1.053 181 K CA -0.084 56.118 56.287 -0.142 0.000 0.940 181 K CB 0.887 33.305 32.500 -0.136 0.000 1.019 181 K HN 0.640 nan 8.250 nan 0.000 0.475 182 E N 1.519 121.605 120.200 -0.189 0.000 2.208 182 E HA -0.129 4.222 4.350 0.001 0.000 0.193 182 E C -0.013 176.517 176.600 -0.116 0.000 0.988 182 E CA 0.888 57.209 56.400 -0.131 0.000 0.828 182 E CB 0.339 29.950 29.700 -0.148 0.000 0.763 182 E HN 0.352 nan 8.360 nan 0.000 0.478 183 Q N -0.468 119.246 119.800 -0.143 0.000 3.064 183 Q HA 0.166 4.507 4.340 0.001 0.000 0.258 183 Q C -2.223 173.718 176.000 -0.098 0.000 0.972 183 Q CA -1.659 54.079 55.803 -0.108 0.000 0.761 183 Q CB 1.321 29.990 28.738 -0.114 0.000 1.281 183 Q HN 0.034 nan 8.270 nan 0.000 0.455 184 P HA -0.225 nan 4.420 nan 0.000 0.217 184 P C 1.058 178.339 177.300 -0.032 0.000 1.148 184 P CA 1.852 64.926 63.100 -0.043 0.000 0.834 184 P CB 0.403 32.090 31.700 -0.022 0.000 0.783 185 A N -1.336 121.463 122.820 -0.035 0.000 1.968 185 A HA -0.039 4.281 4.320 0.001 0.000 0.217 185 A C 1.122 178.689 177.584 -0.028 0.000 1.169 185 A CA 0.724 52.746 52.037 -0.025 0.000 0.638 185 A CB -1.053 17.932 19.000 -0.025 0.000 0.812 185 A HN 0.125 nan 8.150 nan 0.000 0.446 186 L N 0.100 121.294 121.223 -0.048 0.000 2.349 186 L HA 0.173 4.513 4.340 0.001 0.000 0.275 186 L C 1.377 178.221 176.870 -0.045 0.000 1.115 186 L CA -0.278 54.530 54.840 -0.052 0.000 0.820 186 L CB 0.688 42.699 42.059 -0.080 0.000 1.135 186 L HN 0.441 nan 8.230 nan 0.000 0.445 187 N N 0.952 119.639 118.700 -0.022 0.000 2.331 187 N HA -0.130 4.611 4.740 0.001 0.000 0.180 187 N C 0.400 175.919 175.510 0.014 0.000 1.019 187 N CA 0.782 53.840 53.050 0.015 0.000 0.881 187 N CB 0.375 38.882 38.487 0.033 0.000 0.972 187 N HN 0.828 nan 8.380 nan 0.000 0.435 188 D N -0.467 119.889 120.400 -0.073 0.000 2.491 188 D HA 0.046 4.687 4.640 0.001 0.000 0.228 188 D C -0.040 176.079 176.300 -0.302 0.000 1.183 188 D CA -0.346 53.518 54.000 -0.228 0.000 0.827 188 D CB 0.245 40.872 40.800 -0.287 0.000 0.989 188 D HN -0.073 nan 8.370 nan 0.000 0.494 189 S N 0.341 115.923 115.700 -0.197 0.000 2.558 189 S HA 0.036 4.507 4.470 0.001 0.000 0.291 189 S C 0.616 174.999 174.600 -0.362 0.000 1.306 189 S CA -0.487 57.553 58.200 -0.268 0.000 1.056 189 S CB 0.511 63.545 63.200 -0.276 0.000 0.836 189 S HN 0.197 nan 8.310 nan 0.000 0.504 190 R N 1.771 122.085 120.500 -0.310 0.000 2.649 190 R HA 0.354 4.694 4.340 0.001 0.000 0.270 190 R C -0.826 175.151 176.300 -0.537 0.000 1.105 190 R CA -0.177 55.771 56.100 -0.254 0.000 1.193 190 R CB 0.354 30.536 30.300 -0.197 0.000 1.120 190 R HN 0.655 nan 8.270 nan 0.000 0.561 191 Y N -1.569 118.455 120.300 -0.460 0.000 2.630 191 Y HA 0.604 5.155 4.550 0.001 0.000 0.337 191 Y C 0.483 175.903 175.900 -0.800 0.000 1.051 191 Y CA -0.582 57.119 58.100 -0.665 0.000 1.121 191 Y CB 1.476 39.421 38.460 -0.859 0.000 1.299 191 Y HN 0.686 nan 8.280 nan 0.000 0.498 192 C N 1.847 121.041 119.300 -0.176 0.000 2.797 192 C HA 0.889 5.350 4.460 0.001 0.000 0.306 192 C C -1.462 173.677 174.990 0.247 0.000 1.207 192 C CA -0.818 58.241 59.018 0.068 0.000 1.507 192 C CB 1.148 28.918 27.740 0.051 0.000 2.028 192 C HN 0.717 nan 8.230 nan 0.000 0.475 193 L N 2.902 124.341 121.223 0.361 0.000 2.455 193 L HA 0.877 5.218 4.340 0.001 0.000 0.264 193 L C 0.125 177.108 176.870 0.188 0.000 0.968 193 L CA 0.062 55.072 54.840 0.284 0.000 0.827 193 L CB 2.301 44.568 42.059 0.346 0.000 1.317 193 L HN 1.196 nan 8.230 nan 0.000 0.407 194 S N 2.270 118.055 115.700 0.141 0.000 2.600 194 S HA 0.945 5.416 4.470 0.001 0.000 0.300 194 S C -0.694 173.992 174.600 0.143 0.000 1.087 194 S CA -0.498 57.776 58.200 0.123 0.000 0.965 194 S CB 1.838 65.086 63.200 0.081 0.000 1.089 194 S HN 0.871 nan 8.310 nan 0.000 0.496 195 S N 0.257 116.074 115.700 0.195 0.000 2.556 195 S HA 0.698 5.168 4.470 0.001 0.000 0.271 195 S C -1.540 173.292 174.600 0.388 0.000 1.135 195 S CA -0.860 57.518 58.200 0.296 0.000 0.858 195 S CB 1.317 64.741 63.200 0.373 0.000 1.114 195 S HN 0.831 nan 8.310 nan 0.000 0.468 196 R N 1.254 121.921 120.500 0.278 0.000 2.686 196 R HA 0.717 5.058 4.340 0.001 0.000 0.286 196 R C -1.601 174.576 176.300 -0.204 0.000 0.969 196 R CA -0.767 55.381 56.100 0.080 0.000 0.898 196 R CB 1.868 32.168 30.300 -0.000 0.000 1.183 196 R HN 0.455 nan 8.270 nan 0.000 0.456 197 L N 1.924 122.803 121.223 -0.572 0.000 2.376 197 L HA 0.530 4.870 4.340 0.001 0.000 0.275 197 L C -1.110 175.462 176.870 -0.496 0.000 0.987 197 L CA -0.320 54.015 54.840 -0.842 0.000 0.828 197 L CB 1.555 42.573 42.059 -1.736 0.000 1.249 197 L HN 0.558 nan 8.230 nan 0.000 0.409 198 R N 4.292 124.598 120.500 -0.323 0.000 2.445 198 R HA 0.855 5.196 4.340 0.001 0.000 0.308 198 R C -1.160 175.040 176.300 -0.168 0.000 0.961 198 R CA -0.545 55.423 56.100 -0.220 0.000 0.862 198 R CB 1.593 31.801 30.300 -0.154 0.000 1.144 198 R HN 0.656 nan 8.270 nan 0.000 0.447 199 V N 0.246 120.096 119.914 -0.105 0.000 3.158 199 V HA 0.648 4.769 4.120 0.001 0.000 0.311 199 V C -0.130 175.986 176.094 0.037 0.000 1.181 199 V CA -0.987 61.290 62.300 -0.037 0.000 1.054 199 V CB 1.665 33.551 31.823 0.105 0.000 1.085 199 V HN 0.877 nan 8.190 nan 0.000 0.446 200 S N 0.694 116.444 115.700 0.083 0.000 2.585 200 S HA 0.571 5.041 4.470 0.001 0.000 0.273 200 S C 1.314 176.040 174.600 0.211 0.000 1.339 200 S CA 0.109 58.380 58.200 0.118 0.000 1.028 200 S CB 1.130 64.401 63.200 0.119 0.000 0.906 200 S HN 1.956 nan 8.310 nan 0.000 0.528 201 A N 2.035 124.954 122.820 0.166 0.000 1.908 201 A HA -0.069 4.251 4.320 0.001 0.000 0.218 201 A C 2.462 180.194 177.584 0.247 0.000 1.181 201 A CA 2.146 54.309 52.037 0.210 0.000 0.627 201 A CB -2.029 17.056 19.000 0.143 0.000 0.818 201 A HN 1.224 nan 8.150 nan 0.000 0.445 202 T N -3.487 111.186 114.554 0.197 0.000 2.833 202 T HA -0.163 4.188 4.350 0.001 0.000 0.269 202 T C 1.704 176.528 174.700 0.207 0.000 1.054 202 T CA 1.491 63.691 62.100 0.167 0.000 1.135 202 T CB -0.519 68.427 68.868 0.131 0.000 0.869 202 T HN 0.331 nan 8.240 nan 0.000 0.466 203 F N 0.484 120.526 119.950 0.153 0.000 2.146 203 F HA 0.110 4.638 4.527 0.001 0.000 0.298 203 F C 2.329 178.308 175.800 0.298 0.000 1.096 203 F CA 1.029 59.145 58.000 0.192 0.000 1.275 203 F CB -0.264 38.855 39.000 0.199 0.000 1.008 203 F HN 0.278 nan 8.300 nan 0.000 0.480 204 W N 1.366 122.852 121.300 0.310 0.000 2.402 204 W HA -0.172 4.489 4.660 0.000 0.000 0.286 204 W C 1.479 178.068 176.519 0.117 0.000 1.221 204 W CA 1.300 58.764 57.345 0.199 0.000 1.257 204 W CB -0.355 29.138 29.460 0.055 0.000 1.120 204 W HN 0.167 nan 8.180 nan 0.000 0.551 205 Q N 0.265 120.029 119.800 -0.060 0.000 2.488 205 Q HA -0.112 4.229 4.340 0.001 0.000 0.211 205 Q C 0.506 176.394 176.000 -0.187 0.000 0.967 205 Q CA 0.343 56.044 55.803 -0.170 0.000 0.926 205 Q CB -0.339 28.403 28.738 0.007 0.000 0.992 205 Q HN -0.006 nan 8.270 nan 0.000 0.506 206 N N 1.769 120.359 118.700 -0.184 0.000 2.406 206 N HA 0.037 4.778 4.740 0.001 0.000 0.251 206 N C -1.842 173.573 175.510 -0.158 0.000 1.069 206 N CA -2.034 50.915 53.050 -0.167 0.000 0.947 206 N CB 1.125 39.482 38.487 -0.216 0.000 1.111 206 N HN -0.068 nan 8.380 nan 0.000 0.497 207 P HA -0.088 nan 4.420 nan 0.000 0.228 207 P C 0.719 178.091 177.300 0.120 0.000 1.151 207 P CA 0.691 63.771 63.100 -0.035 0.000 0.770 207 P CB 0.507 32.160 31.700 -0.079 0.000 0.786 208 R N -0.639 119.897 120.500 0.060 0.000 2.236 208 R HA 0.106 4.447 4.340 0.001 0.000 0.208 208 R C 0.498 176.902 176.300 0.174 0.000 1.036 208 R CA 0.249 56.437 56.100 0.147 0.000 1.001 208 R CB -0.679 29.637 30.300 0.027 0.000 0.896 208 R HN 0.271 nan 8.270 nan 0.000 0.464 209 N N 1.535 120.225 118.700 -0.017 0.000 2.458 209 N HA -0.009 4.731 4.740 0.001 0.000 0.270 209 N C -0.658 174.680 175.510 -0.287 0.000 1.102 209 N CA 0.018 52.900 53.050 -0.279 0.000 0.967 209 N CB 0.856 38.960 38.487 -0.639 0.000 1.078 209 N HN 0.126 nan 8.380 nan 0.000 0.471 210 H N 2.107 120.767 119.070 -0.684 0.000 2.476 210 H HA 0.437 4.993 4.556 0.001 0.000 0.328 210 H C -1.258 173.690 175.328 -0.634 0.000 1.073 210 H CA -0.506 54.983 56.048 -0.931 0.000 1.229 210 H CB 0.229 29.231 29.762 -1.267 0.000 1.432 210 H HN 0.271 nan 8.280 nan 0.000 0.477 211 F N 4.019 123.548 119.950 -0.701 0.000 2.495 211 F HA 0.498 5.026 4.527 0.001 0.000 0.327 211 F C 0.187 175.746 175.800 -0.402 0.000 1.103 211 F CA -0.825 57.008 58.000 -0.278 0.000 0.949 211 F CB 1.613 40.687 39.000 0.123 0.000 1.142 211 F HN 0.457 nan 8.300 nan 0.000 0.457 212 R N 2.085 122.621 120.500 0.060 0.000 2.538 212 R HA 0.621 4.961 4.340 0.001 0.000 0.292 212 R C -1.820 174.543 176.300 0.105 0.000 1.008 212 R CA -0.502 55.624 56.100 0.043 0.000 0.896 212 R CB 1.601 31.915 30.300 0.022 0.000 1.187 212 R HN 0.900 nan 8.270 nan 0.000 0.440 213 c N 4.488 122.987 118.600 -0.169 0.000 2.285 213 c HA 0.419 4.989 4.570 0.001 0.000 0.335 213 c C -0.332 173.607 174.090 -0.251 0.000 1.267 213 c CA -0.212 55.785 56.329 -0.552 0.000 1.762 213 c CB 0.759 42.751 42.510 -0.863 0.000 2.365 213 c HN 0.904 nan 8.230 nan 0.000 0.527 214 Q N 4.692 124.406 119.800 -0.142 0.000 2.333 214 Q HA 0.676 5.017 4.340 0.001 0.000 0.267 214 Q C -1.677 174.268 176.000 -0.091 0.000 1.012 214 Q CA -0.480 55.275 55.803 -0.080 0.000 0.824 214 Q CB 1.746 30.476 28.738 -0.012 0.000 1.290 214 Q HN 0.687 nan 8.270 nan 0.000 0.449 215 V N 4.134 123.977 119.914 -0.119 0.000 2.350 215 V HA 0.197 4.318 4.120 0.001 0.000 0.285 215 V C -0.535 175.481 176.094 -0.130 0.000 1.014 215 V CA -0.746 61.475 62.300 -0.131 0.000 0.831 215 V CB 1.392 33.109 31.823 -0.175 0.000 1.000 215 V HN 0.783 nan 8.190 nan 0.000 0.433 216 Q N 4.283 124.005 119.800 -0.129 0.000 2.294 216 Q HA 0.422 4.762 4.340 0.001 0.000 0.257 216 Q C -1.267 174.560 176.000 -0.289 0.000 0.955 216 Q CA 0.038 55.704 55.803 -0.228 0.000 0.936 216 Q CB 1.008 29.608 28.738 -0.231 0.000 1.188 216 Q HN 0.587 nan 8.270 nan 0.000 0.420 217 F N 4.738 124.400 119.950 -0.480 0.000 2.443 217 F HA 0.496 5.023 4.527 0.001 0.000 0.335 217 F C -1.668 173.811 175.800 -0.535 0.000 1.104 217 F CA -0.950 56.806 58.000 -0.407 0.000 1.013 217 F CB 0.925 39.774 39.000 -0.252 0.000 1.136 217 F HN 0.554 nan 8.300 nan 0.000 0.470 218 Y N 4.882 124.591 120.300 -0.984 0.000 2.334 218 Y HA 0.610 5.160 4.550 0.001 0.000 0.336 218 Y C 0.565 175.811 175.900 -1.090 0.000 0.960 218 Y CA -0.181 57.449 58.100 -0.784 0.000 1.164 218 Y CB 1.447 39.555 38.460 -0.587 0.000 1.155 218 Y HN 0.791 nan 8.280 nan 0.000 0.478 219 G N 1.768 110.181 108.800 -0.645 0.000 3.340 219 G HA2 0.453 4.413 3.960 0.001 0.000 0.176 219 G HA3 0.453 4.413 3.960 0.001 0.000 0.176 219 G C -1.091 173.747 174.900 -0.104 0.000 1.103 219 G CA -0.794 44.067 45.100 -0.399 0.000 0.779 219 G HN 0.252 nan 8.290 nan 0.000 0.673 220 L N 1.378 122.569 121.223 -0.054 0.000 2.464 220 L HA 0.468 4.809 4.340 0.001 0.000 0.264 220 L C 1.105 177.955 176.870 -0.032 0.000 1.199 220 L CA -0.077 54.743 54.840 -0.033 0.000 0.818 220 L CB 1.237 43.250 42.059 -0.076 0.000 1.102 220 L HN 0.634 nan 8.230 nan 0.000 0.473 221 S N -0.347 115.351 115.700 -0.003 0.000 2.766 221 S HA 0.439 4.909 4.470 0.001 0.000 0.307 221 S C 0.680 175.284 174.600 0.005 0.000 1.121 221 S CA -0.802 57.399 58.200 0.002 0.000 0.980 221 S CB 0.999 64.210 63.200 0.019 0.000 1.159 221 S HN 0.578 nan 8.310 nan 0.000 0.546 222 E N 0.754 120.958 120.200 0.007 0.000 2.209 222 E HA -0.164 4.186 4.350 0.001 0.000 0.196 222 E C 1.323 177.939 176.600 0.027 0.000 0.993 222 E CA 1.185 57.593 56.400 0.014 0.000 0.819 222 E CB -0.494 29.213 29.700 0.011 0.000 0.745 222 E HN 0.643 nan 8.360 nan 0.000 0.477 223 N N 0.661 119.378 118.700 0.027 0.000 2.512 223 N HA -0.057 4.684 4.740 0.001 0.000 0.183 223 N C -0.222 175.315 175.510 0.046 0.000 1.073 223 N CA -0.045 53.024 53.050 0.032 0.000 0.911 223 N CB 0.272 38.774 38.487 0.025 0.000 0.964 223 N HN 0.058 nan 8.380 nan 0.000 0.447 224 D N 1.536 121.970 120.400 0.056 0.000 2.256 224 D HA 0.125 4.765 4.640 0.001 0.000 0.250 224 D C 0.022 176.395 176.300 0.123 0.000 1.093 224 D CA 0.238 54.290 54.000 0.086 0.000 0.882 224 D CB 1.036 41.891 40.800 0.090 0.000 1.185 224 D HN 0.098 nan 8.370 nan 0.000 0.437 225 E N 1.088 121.370 120.200 0.136 0.000 2.373 225 E HA 0.263 4.614 4.350 0.001 0.000 0.263 225 E C -0.504 176.270 176.600 0.290 0.000 1.073 225 E CA -0.387 56.106 56.400 0.156 0.000 0.894 225 E CB 1.758 31.512 29.700 0.090 0.000 1.008 225 E HN 0.402 nan 8.360 nan 0.000 0.420 226 W N 2.348 123.649 121.300 0.002 0.000 3.132 226 W HA 0.131 4.792 4.660 0.001 0.000 0.337 226 W C -0.654 175.862 176.519 -0.005 0.000 1.082 226 W CA -0.558 56.785 57.345 -0.003 0.000 1.242 226 W CB 1.712 31.170 29.460 -0.003 0.000 1.354 226 W HN 0.607 nan 8.180 nan 0.000 0.461 227 T N 0.274 114.500 114.554 -0.547 0.000 3.231 227 T HA 0.196 4.546 4.350 0.001 0.000 0.292 227 T C 0.029 174.410 174.700 -0.532 0.000 1.001 227 T CA -0.139 61.724 62.100 -0.394 0.000 0.920 227 T CB 0.497 69.228 68.868 -0.230 0.000 1.140 227 T HN 0.283 nan 8.240 nan 0.000 0.525 228 Q N 1.150 120.350 119.800 -1.000 0.000 2.212 228 Q HA 0.342 4.683 4.340 0.001 0.000 0.238 228 Q C 0.657 176.523 176.000 -0.224 0.000 0.955 228 Q CA -0.628 54.792 55.803 -0.639 0.000 0.906 228 Q CB 1.227 29.468 28.738 -0.829 0.000 1.215 228 Q HN 0.143 nan 8.270 nan 0.000 0.478 229 D N 0.492 120.852 120.400 -0.068 0.000 2.194 229 D HA -0.063 4.577 4.640 0.001 0.000 0.204 229 D C 0.189 176.568 176.300 0.131 0.000 0.964 229 D CA 0.463 54.482 54.000 0.031 0.000 0.846 229 D CB 0.602 41.415 40.800 0.022 0.000 0.962 229 D HN 0.446 nan 8.370 nan 0.000 0.490 230 R N 0.307 120.927 120.500 0.199 0.000 2.707 230 R HA 0.479 4.819 4.340 0.001 0.000 0.270 230 R C 0.229 176.736 176.300 0.346 0.000 1.083 230 R CA -0.538 55.711 56.100 0.248 0.000 1.182 230 R CB 0.355 30.809 30.300 0.256 0.000 1.084 230 R HN -0.179 nan 8.270 nan 0.000 0.528 231 A N 1.514 124.439 122.820 0.176 0.000 2.531 231 A HA 0.025 4.345 4.320 0.001 0.000 0.236 231 A C 0.121 177.621 177.584 -0.140 0.000 1.062 231 A CA -0.190 51.884 52.037 0.062 0.000 0.760 231 A CB 0.090 19.092 19.000 0.003 0.000 0.995 231 A HN 0.750 nan 8.150 nan 0.000 0.501 232 K N 3.540 123.692 120.400 -0.412 0.000 2.447 232 K HA 0.103 4.423 4.320 0.001 0.000 0.281 232 K C -2.063 174.123 176.600 -0.690 0.000 1.031 232 K CA -1.076 54.529 56.287 -1.136 0.000 1.019 232 K CB 0.448 32.503 32.500 -0.742 0.000 0.918 232 K HN 0.459 nan 8.250 nan 0.000 0.476 233 P HA 0.007 nan 4.420 nan 0.000 0.230 233 P C -0.118 177.130 177.300 -0.088 0.000 1.791 233 P CA -0.315 62.605 63.100 -0.299 0.000 1.020 233 P CB -0.152 31.394 31.700 -0.257 0.000 1.977 234 V N -0.208 119.641 119.914 -0.108 0.000 3.214 234 V HA 0.379 4.500 4.120 0.001 0.000 0.306 234 V C 0.622 176.726 176.094 0.017 0.000 1.078 234 V CA -0.373 61.891 62.300 -0.061 0.000 1.077 234 V CB -0.309 31.462 31.823 -0.087 0.000 1.121 234 V HN 0.154 nan 8.190 nan 0.000 0.468 235 T N 4.033 118.546 114.554 -0.068 0.000 2.908 235 T HA 0.398 4.748 4.350 0.001 0.000 0.301 235 T C -0.026 174.618 174.700 -0.093 0.000 1.019 235 T CA 0.457 62.468 62.100 -0.149 0.000 1.152 235 T CB -0.305 68.468 68.868 -0.159 0.000 0.966 235 T HN 1.074 nan 8.240 nan 0.000 0.540 236 Q N 1.688 121.432 119.800 -0.094 0.000 2.829 236 Q HA 0.543 4.884 4.340 0.001 0.000 0.296 236 Q C -1.550 174.389 176.000 -0.102 0.000 0.893 236 Q CA -1.135 54.622 55.803 -0.077 0.000 0.772 236 Q CB 1.057 29.783 28.738 -0.021 0.000 1.489 236 Q HN 0.683 nan 8.270 nan 0.000 0.420 237 I N -1.096 119.409 120.570 -0.109 0.000 2.493 237 I HA 0.847 5.018 4.170 0.001 0.000 0.298 237 I C -0.835 175.222 176.117 -0.101 0.000 0.998 237 I CA -1.285 59.943 61.300 -0.120 0.000 1.137 237 I CB 2.033 39.948 38.000 -0.141 0.000 1.310 237 I HN 0.380 nan 8.210 nan 0.000 0.445 238 V N 4.075 123.926 119.914 -0.105 0.000 2.531 238 V HA 0.536 4.656 4.120 0.001 0.000 0.301 238 V C -0.125 175.909 176.094 -0.100 0.000 1.034 238 V CA -0.173 62.071 62.300 -0.094 0.000 0.865 238 V CB 1.679 33.444 31.823 -0.097 0.000 0.995 238 V HN 0.959 nan 8.190 nan 0.000 0.424 239 S N 2.307 117.955 115.700 -0.086 0.000 2.634 239 S HA 0.964 5.435 4.470 0.001 0.000 0.296 239 S C -0.373 174.192 174.600 -0.059 0.000 1.104 239 S CA -0.504 57.643 58.200 -0.087 0.000 0.920 239 S CB 2.159 65.305 63.200 -0.089 0.000 1.111 239 S HN 1.173 nan 8.310 nan 0.000 0.493 240 A N 1.400 124.182 122.820 -0.062 0.000 2.449 240 A HA 0.788 5.108 4.320 0.001 0.000 0.302 240 A C -0.873 176.711 177.584 -0.000 0.000 1.048 240 A CA -0.812 51.207 52.037 -0.030 0.000 0.708 240 A CB 1.280 20.250 19.000 -0.051 0.000 1.274 240 A HN 0.855 nan 8.150 nan 0.000 0.410 241 E N 0.517 120.750 120.200 0.054 0.000 2.378 241 E HA 0.863 5.213 4.350 0.001 0.000 0.265 241 E C -0.686 175.998 176.600 0.140 0.000 0.932 241 E CA -1.038 55.409 56.400 0.077 0.000 0.795 241 E CB 2.282 32.084 29.700 0.171 0.000 1.296 241 E HN 1.425 nan 8.360 nan 0.000 0.438 242 A N 0.820 123.728 122.820 0.147 0.000 2.566 242 A HA 0.521 4.842 4.320 0.001 0.000 0.297 242 A C -2.218 175.559 177.584 0.321 0.000 1.059 242 A CA -0.851 51.367 52.037 0.302 0.000 0.691 242 A CB 0.718 19.932 19.000 0.356 0.000 1.282 242 A HN 0.591 nan 8.150 nan 0.000 0.401 243 W N 1.099 122.573 121.300 0.291 0.000 2.578 243 W HA 0.571 5.232 4.660 0.001 0.000 0.346 243 W C 0.974 177.413 176.519 -0.134 0.000 1.075 243 W CA 0.401 57.864 57.345 0.197 0.000 1.233 243 W CB 1.675 31.198 29.460 0.104 0.000 1.358 243 W HN 1.110 nan 8.180 nan 0.000 0.574 244 G N 1.751 110.569 108.800 0.030 0.000 2.630 244 G HA2 0.288 4.249 3.960 0.001 0.000 0.236 244 G HA3 0.288 4.249 3.960 0.001 0.000 0.236 244 G C -0.865 173.651 174.900 -0.640 0.000 1.248 244 G CA -0.402 44.284 45.100 -0.690 0.000 0.844 244 G HN 0.499 nan 8.290 nan 0.000 0.588 245 R N 0.914 120.841 120.500 -0.955 0.000 2.538 245 R HA 0.509 4.850 4.340 0.001 0.000 0.292 245 R C 0.843 176.984 176.300 -0.265 0.000 1.008 245 R CA -0.236 55.624 56.100 -0.400 0.000 0.896 245 R CB 1.541 31.741 30.300 -0.165 0.000 1.187 245 R HN 0.537 nan 8.270 nan 0.000 0.440 246 A N 2.945 125.687 122.820 -0.130 0.000 1.854 246 A HA 0.059 4.379 4.320 0.001 0.000 0.214 246 A C 0.148 177.731 177.584 -0.002 0.000 1.192 246 A CA 1.361 53.360 52.037 -0.063 0.000 0.611 246 A CB -0.359 18.612 19.000 -0.048 0.000 0.832 246 A HN 0.924 nan 8.150 nan 0.000 0.442 247 D N 0.000 120.407 120.400 0.011 0.000 6.856 247 D HA 0.000 4.640 4.640 0.001 0.000 0.175 247 D CA 0.000 54.026 54.000 0.043 0.000 0.868 247 D CB 0.000 40.853 40.800 0.088 0.000 0.688 247 D HN 0.000 nan 8.370 nan 0.000 0.683