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 3gjy_1_A DATA FIRST_RESID 18 DATA SEQUENCE TPIAGTYEGE YSVIELEADS YTTDGWLISI NGVPSSHIVL GQPQALEFEY DATA SEQUENCE XRWIATGARA FIDAHQDASK LRITHLGGGA CTXARYFADV YPQSRNTVVE DATA SEQUENCE LDAELARLSR EWFDIPRAPR VKIRVDDARX VAESFTPASR DVIIRDVFAG DATA SEQUENCE AITPQNFTTV EFFEHCHRGL APGGLYVANC GDHSDLRGAK SELAGXXEVF DATA SEQUENCE EHVAVIADPP XLKGRRYGNI ILXGSDTEFF SSNSTEASAI TRELLGGGVP DATA SEQUENCE AQYKDESWVR KFASGAQARH DGVSTLQXP 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 18 T HA 0.000 nan 4.350 nan 0.000 0.228 18 T C 0.000 174.150 174.700 -0.916 0.000 1.109 18 T CA 0.000 61.903 62.100 -0.329 0.000 1.349 18 T CB 0.000 68.793 68.868 -0.125 0.000 0.612 19 P HA 0.489 nan 4.420 nan 0.000 0.270 19 P C -0.707 175.669 177.300 -1.540 0.000 1.223 19 P CA -0.298 61.492 63.100 -2.183 0.000 0.785 19 P CB 0.381 30.760 31.700 -2.202 0.000 0.923 20 I N 0.727 120.423 120.570 -1.457 0.000 2.389 20 I HA 0.399 4.569 4.170 -0.000 0.000 0.288 20 I C 0.436 176.566 176.117 0.022 0.000 0.999 20 I CA -1.114 59.941 61.300 -0.407 0.000 1.129 20 I CB 1.597 39.529 38.000 -0.112 0.000 1.288 20 I HN 0.327 nan 8.210 nan 0.000 0.444 21 A N 4.765 127.765 122.820 0.301 0.000 2.498 21 A HA 0.680 5.000 4.320 -0.000 0.000 0.239 21 A C 0.599 178.361 177.584 0.296 0.000 1.068 21 A CA 0.816 53.100 52.037 0.411 0.000 0.766 21 A CB 0.067 19.264 19.000 0.328 0.000 1.003 21 A HN 1.068 nan 8.150 nan 0.000 0.497 22 G N 0.016 108.999 108.800 0.305 0.000 2.352 22 G HA2 0.440 4.400 3.960 -0.000 0.000 0.283 22 G HA3 0.440 4.400 3.960 -0.000 0.000 0.283 22 G C -0.727 174.203 174.900 0.051 0.000 1.308 22 G CA -0.147 45.011 45.100 0.096 0.000 0.892 22 G HN 1.065 nan 8.290 nan 0.000 0.504 23 T N 0.635 115.061 114.554 -0.214 0.000 2.794 23 T HA 0.671 5.021 4.350 -0.000 0.000 0.280 23 T C -1.333 173.099 174.700 -0.447 0.000 0.987 23 T CA 0.020 62.035 62.100 -0.142 0.000 0.993 23 T CB 1.107 69.936 68.868 -0.064 0.000 0.939 23 T HN 0.424 nan 8.240 nan 0.000 0.449 24 Y N 0.917 121.284 120.300 0.110 0.000 2.409 24 Y HA 0.370 4.920 4.550 -0.000 0.000 0.343 24 Y C 0.526 176.467 175.900 0.069 0.000 0.973 24 Y CA -1.182 56.972 58.100 0.090 0.000 1.064 24 Y CB 1.453 39.978 38.460 0.108 0.000 1.207 24 Y HN 0.577 nan 8.280 nan 0.000 0.452 25 E N 2.014 122.304 120.200 0.149 0.000 2.129 25 E HA 0.324 4.674 4.350 -0.000 0.000 0.283 25 E C 0.298 176.961 176.600 0.105 0.000 1.080 25 E CA -0.419 56.041 56.400 0.100 0.000 0.867 25 E CB 0.848 30.578 29.700 0.050 0.000 1.056 25 E HN 0.830 nan 8.360 nan 0.000 0.404 26 G N 1.934 110.801 108.800 0.113 0.000 2.588 26 G HA2 -0.051 3.909 3.960 -0.000 0.000 0.281 26 G HA3 -0.051 3.909 3.960 -0.000 0.000 0.281 26 G C 0.567 175.505 174.900 0.064 0.000 1.236 26 G CA -0.364 44.798 45.100 0.103 0.000 0.969 26 G HN 0.641 nan 8.290 nan 0.000 0.504 27 E N -1.453 118.790 120.200 0.071 0.000 2.152 27 E HA -0.050 4.300 4.350 -0.000 0.000 0.192 27 E C 0.813 177.314 176.600 -0.165 0.000 0.983 27 E CA 0.947 57.327 56.400 -0.033 0.000 0.818 27 E CB 0.024 29.739 29.700 0.024 0.000 0.758 27 E HN 0.584 nan 8.360 nan 0.000 0.467 28 Y N -0.981 119.361 120.300 0.071 0.000 2.527 28 Y HA 0.345 4.895 4.550 -0.000 0.000 0.247 28 Y C -0.133 175.823 175.900 0.094 0.000 1.138 28 Y CA -0.397 57.756 58.100 0.088 0.000 1.228 28 Y CB 1.524 40.059 38.460 0.124 0.000 1.252 28 Y HN -0.165 nan 8.280 nan 0.000 0.531 29 S N -0.617 115.211 115.700 0.214 0.000 2.550 29 S HA 0.357 4.827 4.470 -0.000 0.000 0.270 29 S C -1.525 173.159 174.600 0.138 0.000 1.145 29 S CA -0.759 57.545 58.200 0.173 0.000 0.852 29 S CB 2.168 65.481 63.200 0.188 0.000 1.119 29 S HN -0.158 nan 8.310 nan 0.000 0.465 30 V N 3.186 123.173 119.914 0.122 0.000 2.498 30 V HA 0.555 4.675 4.120 -0.000 0.000 0.279 30 V C -0.994 175.192 176.094 0.153 0.000 1.048 30 V CA -0.236 62.138 62.300 0.123 0.000 0.967 30 V CB 0.143 32.022 31.823 0.094 0.000 0.988 30 V HN 0.710 nan 8.190 nan 0.000 0.473 31 I N 5.952 126.642 120.570 0.200 0.000 2.362 31 I HA 0.490 4.660 4.170 -0.000 0.000 0.289 31 I C -0.290 176.011 176.117 0.305 0.000 0.994 31 I CA -0.383 61.063 61.300 0.244 0.000 1.158 31 I CB 1.776 39.942 38.000 0.276 0.000 1.315 31 I HN 0.692 nan 8.210 nan 0.000 0.451 32 E N 7.454 127.806 120.200 0.254 0.000 2.158 32 E HA 0.581 4.931 4.350 -0.000 0.000 0.271 32 E C -1.642 175.131 176.600 0.288 0.000 0.911 32 E CA -0.473 56.083 56.400 0.259 0.000 0.767 32 E CB 1.197 31.001 29.700 0.173 0.000 1.120 32 E HN 0.503 nan 8.360 nan 0.000 0.405 33 L N 4.123 125.571 121.223 0.374 0.000 2.313 33 L HA 0.527 4.867 4.340 -0.000 0.000 0.283 33 L C -0.330 176.794 176.870 0.422 0.000 1.013 33 L CA -0.647 54.431 54.840 0.397 0.000 0.816 33 L CB 1.611 43.909 42.059 0.398 0.000 1.236 33 L HN 0.593 nan 8.230 nan 0.000 0.419 34 E N 2.235 122.655 120.200 0.367 0.000 2.234 34 E HA 0.579 4.929 4.350 -0.000 0.000 0.266 34 E C -0.808 175.740 176.600 -0.087 0.000 0.877 34 E CA -0.773 55.728 56.400 0.169 0.000 0.758 34 E CB 2.564 32.320 29.700 0.092 0.000 1.170 34 E HN 0.678 nan 8.360 nan 0.000 0.415 35 A N 3.237 125.767 122.820 -0.483 0.000 2.409 35 A HA 0.181 4.501 4.320 -0.000 0.000 0.262 35 A C -0.320 176.954 177.584 -0.516 0.000 1.113 35 A CA -0.560 50.844 52.037 -1.054 0.000 0.790 35 A CB 0.241 18.604 19.000 -1.063 0.000 1.046 35 A HN 0.534 nan 8.150 nan 0.000 0.496 36 D N 2.021 122.150 120.400 -0.452 0.000 2.458 36 D HA 0.121 4.761 4.640 -0.000 0.000 0.243 36 D C 1.173 177.332 176.300 -0.236 0.000 1.146 36 D CA 0.519 54.394 54.000 -0.207 0.000 0.877 36 D CB 1.069 41.825 40.800 -0.073 0.000 1.176 36 D HN 0.442 nan 8.370 nan 0.000 0.461 37 S N 1.414 116.974 115.700 -0.234 0.000 2.402 37 S HA -0.163 4.307 4.470 -0.000 0.000 0.229 37 S C 1.196 175.568 174.600 -0.380 0.000 1.021 37 S CA 0.938 58.913 58.200 -0.375 0.000 0.974 37 S CB -0.098 62.772 63.200 -0.550 0.000 0.800 37 S HN 0.520 nan 8.310 nan 0.000 0.484 38 Y N 0.834 121.085 120.300 -0.082 0.000 2.498 38 Y HA 0.280 4.830 4.550 -0.000 0.000 0.259 38 Y C 0.801 176.665 175.900 -0.060 0.000 1.086 38 Y CA -0.028 58.034 58.100 -0.064 0.000 1.287 38 Y CB 0.024 38.451 38.460 -0.055 0.000 1.146 38 Y HN 0.012 nan 8.280 nan 0.000 0.523 39 T N 1.117 115.715 114.554 0.073 0.000 2.749 39 T HA 0.221 4.571 4.350 -0.000 0.000 0.287 39 T C 0.084 174.767 174.700 -0.028 0.000 0.970 39 T CA -0.515 61.606 62.100 0.035 0.000 0.980 39 T CB 0.935 69.838 68.868 0.059 0.000 0.924 39 T HN -0.079 nan 8.240 nan 0.000 0.456 40 T N 4.249 118.797 114.554 -0.010 0.000 2.871 40 T HA 0.037 4.387 4.350 -0.000 0.000 0.296 40 T C 0.576 175.267 174.700 -0.014 0.000 0.998 40 T CA 0.106 62.194 62.100 -0.021 0.000 1.162 40 T CB -0.042 68.828 68.868 0.003 0.000 0.947 40 T HN 0.693 nan 8.240 nan 0.000 0.536 41 D N 0.755 121.137 120.400 -0.031 0.000 3.012 41 D HA -0.119 4.521 4.640 -0.000 0.000 0.222 41 D C 0.641 176.960 176.300 0.032 0.000 1.167 41 D CA 1.433 55.475 54.000 0.070 0.000 0.854 41 D CB -1.248 39.629 40.800 0.127 0.000 1.107 41 D HN 0.783 nan 8.370 nan 0.000 0.421 42 G N -0.726 107.966 108.800 -0.179 0.000 2.356 42 G HA2 0.448 4.408 3.960 -0.000 0.000 0.298 42 G HA3 0.448 4.408 3.960 -0.000 0.000 0.298 42 G C -0.748 173.816 174.900 -0.560 0.000 1.145 42 G CA -0.556 44.429 45.100 -0.192 0.000 0.850 42 G HN 0.097 nan 8.290 nan 0.000 0.487 43 W N 1.451 122.532 121.300 -0.365 0.000 2.957 43 W HA 0.466 5.126 4.660 0.000 0.000 0.336 43 W C -0.813 175.498 176.519 -0.347 0.000 1.087 43 W CA -0.818 56.364 57.345 -0.271 0.000 1.235 43 W CB 2.268 31.595 29.460 -0.222 0.000 1.399 43 W HN 0.438 nan 8.180 nan 0.000 0.480 44 L N 4.773 126.077 121.223 0.135 0.000 2.295 44 L HA 0.667 5.007 4.340 -0.000 0.000 0.285 44 L C -0.845 176.112 176.870 0.146 0.000 1.035 44 L CA -0.556 54.397 54.840 0.189 0.000 0.806 44 L CB 0.619 42.817 42.059 0.231 0.000 1.214 44 L HN 0.330 nan 8.230 nan 0.000 0.426 45 I N 4.119 124.720 120.570 0.052 0.000 2.362 45 I HA 0.426 4.596 4.170 -0.000 0.000 0.289 45 I C -0.183 175.971 176.117 0.060 0.000 0.994 45 I CA 0.122 61.414 61.300 -0.013 0.000 1.158 45 I CB 1.641 39.468 38.000 -0.288 0.000 1.315 45 I HN 0.549 nan 8.210 nan 0.000 0.451 46 S N 6.546 122.314 115.700 0.114 0.000 2.532 46 S HA 0.720 5.190 4.470 -0.000 0.000 0.301 46 S C -0.415 174.258 174.600 0.122 0.000 1.083 46 S CA -0.577 57.697 58.200 0.124 0.000 1.025 46 S CB 1.668 64.948 63.200 0.133 0.000 1.056 46 S HN 0.345 nan 8.310 nan 0.000 0.494 47 I N 2.555 123.192 120.570 0.112 0.000 2.478 47 I HA 0.337 4.507 4.170 -0.000 0.000 0.287 47 I C -0.515 175.671 176.117 0.114 0.000 1.042 47 I CA -0.642 60.729 61.300 0.118 0.000 1.067 47 I CB 1.441 39.505 38.000 0.106 0.000 1.233 47 I HN 0.563 nan 8.210 nan 0.000 0.431 48 N N 4.950 123.719 118.700 0.114 0.000 2.721 48 N HA -0.212 4.528 4.740 -0.000 0.000 0.249 48 N C 0.954 176.512 175.510 0.081 0.000 1.072 48 N CA 1.373 54.480 53.050 0.096 0.000 0.710 48 N CB -0.926 37.619 38.487 0.096 0.000 0.993 48 N HN 1.198 nan 8.380 nan 0.000 0.547 49 G N -2.842 106.010 108.800 0.086 0.000 2.179 49 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.260 49 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.260 49 G C -0.003 174.945 174.900 0.079 0.000 0.977 49 G CA 0.373 45.519 45.100 0.076 0.000 0.641 49 G HN 0.499 nan 8.290 nan 0.000 0.533 50 V N 2.078 122.047 119.914 0.091 0.000 2.370 50 V HA 0.456 4.576 4.120 -0.000 0.000 0.279 50 V C -1.778 174.403 176.094 0.144 0.000 1.029 50 V CA -1.837 60.525 62.300 0.104 0.000 0.870 50 V CB 1.660 33.541 31.823 0.096 0.000 0.984 50 V HN 0.071 nan 8.190 nan 0.000 0.451 51 P HA 0.093 nan 4.420 nan 0.000 0.262 51 P C 0.285 177.805 177.300 0.365 0.000 1.182 51 P CA 0.639 63.918 63.100 0.298 0.000 0.761 51 P CB 0.663 32.549 31.700 0.310 0.000 0.795 52 S N 0.004 115.800 115.700 0.160 0.000 2.727 52 S HA 0.183 4.653 4.470 -0.000 0.000 0.249 52 S C 0.468 174.652 174.600 -0.693 0.000 1.079 52 S CA 0.147 58.248 58.200 -0.166 0.000 0.912 52 S CB 0.375 63.538 63.200 -0.061 0.000 0.861 52 S HN 0.515 nan 8.310 nan 0.000 0.484 53 S N 0.357 115.755 115.700 -0.504 0.000 2.607 53 S HA 0.552 5.022 4.470 -0.000 0.000 0.273 53 S C -2.175 172.416 174.600 -0.016 0.000 1.148 53 S CA -0.519 57.326 58.200 -0.591 0.000 0.833 53 S CB 1.561 64.517 63.200 -0.406 0.000 1.130 53 S HN 0.405 nan 8.310 nan 0.000 0.470 54 H N 2.406 121.492 119.070 0.026 0.000 2.856 54 H HA 0.649 5.205 4.556 0.000 0.000 0.355 54 H C -1.257 174.094 175.328 0.039 0.000 1.079 54 H CA -0.514 55.606 56.048 0.120 0.000 1.240 54 H CB 1.217 31.120 29.762 0.236 0.000 1.701 54 H HN 0.800 nan 8.280 nan 0.000 0.527 55 I N 1.385 121.698 120.570 -0.428 0.000 2.828 55 I HA 0.599 4.769 4.170 -0.000 0.000 0.302 55 I C -1.389 174.631 176.117 -0.160 0.000 1.101 55 I CA -1.121 60.081 61.300 -0.163 0.000 1.031 55 I CB 2.474 40.420 38.000 -0.089 0.000 1.231 55 I HN 0.167 nan 8.210 nan 0.000 0.427 56 V N 5.229 125.153 119.914 0.017 0.000 2.409 56 V HA 0.378 4.498 4.120 -0.000 0.000 0.291 56 V C 0.274 176.415 176.094 0.078 0.000 1.020 56 V CA -0.626 61.714 62.300 0.067 0.000 0.848 56 V CB 1.503 33.380 31.823 0.090 0.000 0.990 56 V HN 0.556 nan 8.190 nan 0.000 0.430 57 L N 4.483 125.775 121.223 0.115 0.000 2.490 57 L HA 0.354 4.694 4.340 -0.000 0.000 0.274 57 L C 1.540 178.447 176.870 0.061 0.000 1.201 57 L CA 1.168 56.062 54.840 0.090 0.000 0.869 57 L CB -0.066 42.058 42.059 0.109 0.000 1.123 57 L HN 0.995 nan 8.230 nan 0.000 0.484 58 G N 1.887 110.713 108.800 0.044 0.000 2.179 58 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.260 58 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.260 58 G C 0.334 175.247 174.900 0.021 0.000 0.977 58 G CA -0.237 44.880 45.100 0.029 0.000 0.641 58 G HN 0.566 nan 8.290 nan 0.000 0.533 59 Q N -0.141 119.676 119.800 0.028 0.000 2.965 59 Q HA 0.274 4.614 4.340 -0.000 0.000 0.288 59 Q C -1.844 174.172 176.000 0.026 0.000 0.974 59 Q CA -1.252 54.564 55.803 0.022 0.000 0.849 59 Q CB 1.899 30.657 28.738 0.034 0.000 1.280 59 Q HN 0.400 nan 8.270 nan 0.000 0.441 60 P HA -0.097 nan 4.420 nan 0.000 0.230 60 P C 0.598 177.916 177.300 0.029 0.000 1.158 60 P CA 0.872 63.977 63.100 0.009 0.000 0.769 60 P CB 0.580 32.264 31.700 -0.026 0.000 0.807 61 Q N -0.603 119.200 119.800 0.005 0.000 2.360 61 Q HA 0.253 4.593 4.340 -0.000 0.000 0.202 61 Q C 0.561 176.662 176.000 0.168 0.000 0.915 61 Q CA -0.274 55.580 55.803 0.085 0.000 0.943 61 Q CB 0.259 28.951 28.738 -0.076 0.000 1.064 61 Q HN 0.140 nan 8.270 nan 0.000 0.511 62 A N 1.543 124.423 122.820 0.100 0.000 2.310 62 A HA 0.471 4.791 4.320 -0.000 0.000 0.300 62 A C -0.586 177.044 177.584 0.077 0.000 1.269 62 A CA -0.198 51.886 52.037 0.078 0.000 0.909 62 A CB 0.028 19.073 19.000 0.074 0.000 1.144 62 A HN 0.253 nan 8.150 nan 0.000 0.540 63 L N 2.304 123.540 121.223 0.021 0.000 2.365 63 L HA 0.448 4.788 4.340 -0.000 0.000 0.273 63 L C 0.701 177.548 176.870 -0.039 0.000 1.000 63 L CA -0.249 54.574 54.840 -0.028 0.000 0.819 63 L CB 2.113 44.065 42.059 -0.178 0.000 1.284 63 L HN 0.861 nan 8.230 nan 0.000 0.418 64 E N 1.752 121.957 120.200 0.007 0.000 2.434 64 E HA 0.156 4.506 4.350 -0.000 0.000 0.207 64 E C -0.486 175.984 176.600 -0.217 0.000 0.929 64 E CA -0.018 56.305 56.400 -0.128 0.000 1.001 64 E CB 0.580 30.104 29.700 -0.294 0.000 1.016 64 E HN 0.313 nan 8.360 nan 0.000 0.502 65 F N 2.475 122.265 119.950 -0.267 0.000 2.472 65 F HA 0.045 4.572 4.527 0.000 0.000 0.364 65 F C 1.605 177.098 175.800 -0.511 0.000 1.090 65 F CA -0.140 57.649 58.000 -0.353 0.000 1.188 65 F CB 0.807 39.541 39.000 -0.444 0.000 1.105 65 F HN -0.131 nan 8.300 nan 0.000 0.536 66 E N 3.155 123.091 120.200 -0.440 0.000 2.058 66 E HA -0.238 4.112 4.350 -0.000 0.000 0.194 66 E C 0.702 176.549 176.600 -1.255 0.000 0.997 66 E CA 1.199 57.145 56.400 -0.756 0.000 0.801 66 E CB -0.619 28.638 29.700 -0.738 0.000 0.746 66 E HN 0.688 nan 8.360 nan 0.000 0.450 70 W N 1.998 123.270 121.300 -0.046 0.000 2.381 70 W HA 0.119 4.779 4.660 0.000 0.000 0.301 70 W C 1.930 178.476 176.519 0.045 0.000 1.205 70 W CA 0.550 57.904 57.345 0.014 0.000 1.285 70 W CB -0.801 28.688 29.460 0.048 0.000 1.133 70 W HN 0.029 nan 8.180 nan 0.000 0.521 71 I N 0.667 121.396 120.570 0.264 0.000 2.163 71 I HA -0.319 3.851 4.170 -0.000 0.000 0.243 71 I C 2.617 178.889 176.117 0.259 0.000 1.085 71 I CA 1.759 63.200 61.300 0.235 0.000 1.347 71 I CB -1.022 37.112 38.000 0.223 0.000 1.044 71 I HN -0.135 nan 8.210 nan 0.000 0.408 72 A N 0.320 123.188 122.820 0.080 0.000 1.883 72 A HA -0.241 4.079 4.320 -0.000 0.000 0.217 72 A C 2.396 180.112 177.584 0.220 0.000 1.186 72 A CA 2.678 54.735 52.037 0.032 0.000 0.624 72 A CB -1.174 17.532 19.000 -0.489 0.000 0.822 72 A HN 0.401 nan 8.150 nan 0.000 0.444 73 T N -0.508 114.146 114.554 0.166 0.000 2.737 73 T HA -0.009 4.341 4.350 -0.000 0.000 0.265 73 T C 1.976 176.796 174.700 0.199 0.000 1.038 73 T CA 1.514 63.713 62.100 0.166 0.000 1.144 73 T CB -0.648 68.299 68.868 0.131 0.000 0.866 73 T HN 0.590 nan 8.240 nan 0.000 0.434 74 G N 0.899 109.828 108.800 0.215 0.000 2.402 74 G HA2 0.008 3.968 3.960 -0.000 0.000 0.216 74 G HA3 0.008 3.968 3.960 -0.000 0.000 0.216 74 G C 1.819 176.901 174.900 0.304 0.000 1.162 74 G CA 0.866 46.103 45.100 0.229 0.000 0.777 74 G HN 0.564 nan 8.290 nan 0.000 0.539 75 A N 0.751 123.761 122.820 0.318 0.000 1.898 75 A HA 0.057 4.377 4.320 -0.000 0.000 0.216 75 A C 2.432 180.275 177.584 0.432 0.000 1.181 75 A CA 1.499 53.729 52.037 0.321 0.000 0.620 75 A CB -0.350 18.808 19.000 0.264 0.000 0.819 75 A HN 0.332 nan 8.150 nan 0.000 0.442 76 R N -0.478 120.324 120.500 0.503 0.000 2.096 76 R HA -0.064 4.276 4.340 -0.000 0.000 0.235 76 R C 2.472 178.993 176.300 0.369 0.000 1.127 76 R CA 1.138 57.544 56.100 0.511 0.000 0.968 76 R CB -0.461 30.094 30.300 0.424 0.000 0.861 76 R HN 0.510 nan 8.270 nan 0.000 0.440 77 A N 0.711 123.719 122.820 0.312 0.000 1.908 77 A HA -0.212 4.108 4.320 -0.000 0.000 0.218 77 A C 1.966 179.778 177.584 0.381 0.000 1.181 77 A CA 1.250 53.449 52.037 0.270 0.000 0.627 77 A CB -0.619 18.512 19.000 0.218 0.000 0.818 77 A HN 0.375 nan 8.150 nan 0.000 0.445 78 F N 0.289 120.419 119.950 0.300 0.000 2.084 78 F HA -0.087 4.440 4.527 0.000 0.000 0.296 78 F C 2.020 177.915 175.800 0.157 0.000 1.111 78 F CA 1.740 59.903 58.000 0.271 0.000 1.224 78 F CB -0.164 38.997 39.000 0.269 0.000 0.991 78 F HN 0.159 nan 8.300 nan 0.000 0.471 79 I N 0.368 121.179 120.570 0.401 0.000 2.163 79 I HA -0.322 3.848 4.170 -0.000 0.000 0.243 79 I C 1.912 178.059 176.117 0.050 0.000 1.085 79 I CA 1.555 62.962 61.300 0.178 0.000 1.347 79 I CB -0.588 37.427 38.000 0.025 0.000 1.044 79 I HN 0.122 nan 8.210 nan 0.000 0.408 80 D N 0.950 121.422 120.400 0.120 0.000 2.144 80 D HA -0.142 4.498 4.640 -0.000 0.000 0.199 80 D C 2.203 178.470 176.300 -0.054 0.000 0.984 80 D CA 1.580 55.625 54.000 0.075 0.000 0.834 80 D CB -0.147 40.726 40.800 0.121 0.000 0.955 80 D HN 0.382 nan 8.370 nan 0.000 0.465 81 A N -0.154 122.561 122.820 -0.175 0.000 1.970 81 A HA -0.102 4.218 4.320 -0.000 0.000 0.216 81 A C 1.523 178.763 177.584 -0.574 0.000 1.170 81 A CA 1.072 52.857 52.037 -0.419 0.000 0.645 81 A CB -0.187 18.474 19.000 -0.566 0.000 0.816 81 A HN 0.260 nan 8.150 nan 0.000 0.447 82 H N -1.763 117.161 119.070 -0.244 0.000 3.255 82 H HA 0.280 4.836 4.556 -0.000 0.000 0.256 82 H C 0.116 175.339 175.328 -0.175 0.000 1.049 82 H CA 0.136 55.997 56.048 -0.312 0.000 1.202 82 H CB 0.418 29.764 29.762 -0.693 0.000 1.497 82 H HN 0.553 nan 8.280 nan 0.000 0.503 83 Q N 0.427 120.216 119.800 -0.018 0.000 2.496 83 Q HA 0.255 4.595 4.340 -0.000 0.000 0.286 83 Q C -0.996 174.980 176.000 -0.040 0.000 1.103 83 Q CA -0.878 54.920 55.803 -0.008 0.000 0.813 83 Q CB 2.468 31.218 28.738 0.020 0.000 1.444 83 Q HN -0.054 nan 8.270 nan 0.000 0.443 84 D N 0.108 120.482 120.400 -0.043 0.000 2.443 84 D HA 0.304 4.944 4.640 -0.000 0.000 0.221 84 D C 0.177 176.435 176.300 -0.070 0.000 1.097 84 D CA -0.176 53.800 54.000 -0.040 0.000 0.865 84 D CB 1.437 42.223 40.800 -0.024 0.000 1.034 84 D HN 0.658 nan 8.370 nan 0.000 0.511 85 A N 2.928 125.699 122.820 -0.082 0.000 2.024 85 A HA -0.168 4.152 4.320 -0.000 0.000 0.220 85 A C 2.033 179.603 177.584 -0.024 0.000 1.164 85 A CA 1.774 53.737 52.037 -0.123 0.000 0.643 85 A CB -0.423 18.571 19.000 -0.010 0.000 0.806 85 A HN 0.591 nan 8.150 nan 0.000 0.451 86 S N 0.007 115.709 115.700 0.005 0.000 2.515 86 S HA -0.087 4.383 4.470 -0.000 0.000 0.231 86 S C 1.162 175.767 174.600 0.008 0.000 0.987 86 S CA 1.077 59.290 58.200 0.021 0.000 0.936 86 S CB -0.292 62.920 63.200 0.021 0.000 0.766 86 S HN 0.795 nan 8.310 nan 0.000 0.528 87 K N -0.126 120.267 120.400 -0.012 0.000 2.619 87 K HA 0.440 4.760 4.320 -0.000 0.000 0.201 87 K C -0.353 176.229 176.600 -0.031 0.000 1.090 87 K CA -0.688 55.590 56.287 -0.014 0.000 1.063 87 K CB -0.065 32.427 32.500 -0.012 0.000 0.810 87 K HN 0.185 nan 8.250 nan 0.000 0.506 88 L N 2.565 123.758 121.223 -0.049 0.000 2.453 88 L HA 0.177 4.517 4.340 -0.000 0.000 0.272 88 L C -0.595 176.244 176.870 -0.052 0.000 1.182 88 L CA 0.430 55.220 54.840 -0.083 0.000 0.858 88 L CB 0.376 42.335 42.059 -0.167 0.000 1.120 88 L HN 0.202 nan 8.230 nan 0.000 0.474 89 R N 6.273 126.733 120.500 -0.067 0.000 2.388 89 R HA 0.562 4.902 4.340 -0.000 0.000 0.314 89 R C -1.172 175.073 176.300 -0.092 0.000 0.959 89 R CA -0.409 55.658 56.100 -0.054 0.000 0.851 89 R CB 1.128 31.394 30.300 -0.057 0.000 1.168 89 R HN 0.559 nan 8.270 nan 0.000 0.472 90 I N 2.132 122.660 120.570 -0.069 0.000 2.362 90 I HA 0.284 4.454 4.170 -0.000 0.000 0.289 90 I C -0.114 175.943 176.117 -0.100 0.000 0.994 90 I CA -0.630 60.576 61.300 -0.157 0.000 1.158 90 I CB 2.259 40.130 38.000 -0.215 0.000 1.315 90 I HN 0.430 nan 8.210 nan 0.000 0.451 91 T N 4.623 119.080 114.554 -0.162 0.000 2.767 91 T HA 0.340 4.690 4.350 -0.000 0.000 0.284 91 T C -0.305 174.326 174.700 -0.116 0.000 0.973 91 T CA -0.393 61.687 62.100 -0.033 0.000 0.996 91 T CB 0.284 69.152 68.868 -0.000 0.000 0.927 91 T HN 0.364 nan 8.240 nan 0.000 0.456 92 H N 3.882 122.993 119.070 0.069 0.000 2.623 92 H HA 0.276 4.832 4.556 -0.000 0.000 0.299 92 H C -0.333 175.039 175.328 0.073 0.000 1.052 92 H CA -0.471 55.615 56.048 0.063 0.000 1.231 92 H CB 0.972 30.773 29.762 0.064 0.000 1.389 92 H HN 0.353 nan 8.280 nan 0.000 0.469 93 L N 3.456 124.773 121.223 0.157 0.000 2.334 93 L HA 0.279 4.619 4.340 -0.000 0.000 0.286 93 L C 0.983 177.830 176.870 -0.039 0.000 1.108 93 L CA -0.027 54.883 54.840 0.117 0.000 0.875 93 L CB 0.256 42.450 42.059 0.225 0.000 1.246 93 L HN 0.907 nan 8.230 nan 0.000 0.439 94 G N 2.069 110.827 108.800 -0.069 0.000 2.814 94 G HA2 0.216 4.176 3.960 -0.000 0.000 0.677 94 G HA3 0.216 4.176 3.960 -0.000 0.000 0.677 94 G C -0.185 174.688 174.900 -0.044 0.000 1.429 94 G CA -0.531 44.477 45.100 -0.155 0.000 0.868 94 G HN 1.122 nan 8.290 nan 0.000 0.553 95 G N -0.819 107.939 108.800 -0.070 0.000 1.956 95 G HA2 0.636 4.596 3.960 -0.000 0.000 0.189 95 G HA3 0.636 4.596 3.960 -0.000 0.000 0.189 95 G C 0.345 175.217 174.900 -0.046 0.000 1.568 95 G CA 0.686 45.776 45.100 -0.016 0.000 1.002 95 G HN 2.247 nan 8.290 nan 0.000 0.653 96 G N 0.657 109.414 108.800 -0.071 0.000 2.272 96 G HA2 0.542 4.502 3.960 -0.000 0.000 0.247 96 G HA3 0.542 4.502 3.960 -0.000 0.000 0.247 96 G C 1.387 176.227 174.900 -0.099 0.000 1.272 96 G CA 1.529 46.572 45.100 -0.095 0.000 0.921 96 G HN 2.429 nan 8.290 nan 0.000 0.495 97 A N 1.491 124.299 122.820 -0.021 0.000 2.910 97 A HA -0.237 4.083 4.320 -0.000 0.000 0.267 97 A C 1.785 179.442 177.584 0.122 0.000 1.310 97 A CA 1.333 53.419 52.037 0.082 0.000 0.934 97 A CB -2.066 16.726 19.000 -0.347 0.000 1.057 97 A HN 2.264 nan 8.150 nan 0.000 0.742 98 C N -2.109 117.207 119.300 0.027 0.000 4.297 98 C HA -0.179 4.281 4.460 -0.000 0.000 0.290 98 C C 1.325 176.292 174.990 -0.039 0.000 1.444 98 C CA 0.912 59.916 59.018 -0.024 0.000 1.982 98 C CB -3.130 24.613 27.740 0.004 0.000 1.276 98 C HN 1.095 nan 8.230 nan 0.000 0.797 102 R N -0.888 119.635 120.500 0.039 0.000 2.091 102 R HA -0.174 4.166 4.340 -0.000 0.000 0.238 102 R C 1.923 178.256 176.300 0.056 0.000 1.136 102 R CA 2.348 58.479 56.100 0.050 0.000 0.959 102 R CB -0.476 29.847 30.300 0.039 0.000 0.856 102 R HN 0.622 nan 8.270 nan 0.000 0.437 103 Y N 0.264 120.521 120.300 -0.072 0.000 2.114 103 Y HA -0.221 4.329 4.550 -0.000 0.000 0.284 103 Y C 1.675 177.466 175.900 -0.183 0.000 1.143 103 Y CA 1.983 59.972 58.100 -0.185 0.000 1.135 103 Y CB -0.464 37.795 38.460 -0.335 0.000 0.980 103 Y HN -0.002 nan 8.280 nan 0.000 0.499 104 F N 0.091 120.169 119.950 0.213 0.000 2.234 104 F HA -0.101 4.426 4.527 -0.000 0.000 0.299 104 F C 2.565 178.430 175.800 0.108 0.000 1.087 104 F CA 1.114 59.230 58.000 0.193 0.000 1.340 104 F CB -1.139 38.101 39.000 0.400 0.000 1.031 104 F HN 0.174 nan 8.300 nan 0.000 0.500 105 A N -0.512 122.447 122.820 0.232 0.000 1.972 105 A HA -0.241 4.079 4.320 -0.000 0.000 0.219 105 A C 1.848 179.453 177.584 0.036 0.000 1.169 105 A CA 2.166 54.289 52.037 0.142 0.000 0.635 105 A CB -0.871 18.190 19.000 0.101 0.000 0.810 105 A HN 0.379 nan 8.150 nan 0.000 0.446 106 D N -1.084 119.270 120.400 -0.076 0.000 2.162 106 D HA -0.052 4.588 4.640 -0.000 0.000 0.205 106 D C 1.785 177.949 176.300 -0.226 0.000 0.964 106 D CA 1.116 55.030 54.000 -0.143 0.000 0.847 106 D CB 0.079 40.767 40.800 -0.187 0.000 0.988 106 D HN 0.107 nan 8.370 nan 0.000 0.480 107 V N -0.166 119.505 119.914 -0.406 0.000 2.407 107 V HA -0.171 3.949 4.120 -0.000 0.000 0.248 107 V C 0.185 175.967 176.094 -0.519 0.000 1.055 107 V CA 1.233 63.183 62.300 -0.583 0.000 1.049 107 V CB -0.505 30.781 31.823 -0.896 0.000 0.662 107 V HN 0.239 nan 8.190 nan 0.000 0.455 108 Y N 0.309 120.623 120.300 0.023 0.000 2.805 108 Y HA 0.396 4.946 4.550 -0.000 0.000 0.339 108 Y C -1.768 174.157 175.900 0.042 0.000 1.012 108 Y CA -3.116 55.017 58.100 0.056 0.000 1.262 108 Y CB 0.711 39.238 38.460 0.112 0.000 1.100 108 Y HN 0.141 nan 8.280 nan 0.000 0.559 109 P HA -0.079 nan 4.420 nan 0.000 0.237 109 P C 0.447 177.796 177.300 0.083 0.000 1.178 109 P CA 0.969 64.115 63.100 0.076 0.000 0.766 109 P CB 0.565 32.286 31.700 0.034 0.000 0.876 110 Q N -0.424 119.439 119.800 0.104 0.000 2.247 110 Q HA 0.089 4.429 4.340 -0.000 0.000 0.211 110 Q C 0.667 176.715 176.000 0.079 0.000 0.861 110 Q CA -0.058 55.791 55.803 0.076 0.000 0.949 110 Q CB 0.030 28.803 28.738 0.058 0.000 1.115 110 Q HN 0.209 nan 8.270 nan 0.000 0.507 111 S N 0.064 115.835 115.700 0.119 0.000 2.585 111 S HA 0.335 4.805 4.470 -0.000 0.000 0.273 111 S C 0.019 174.675 174.600 0.094 0.000 1.339 111 S CA -0.649 57.614 58.200 0.105 0.000 1.028 111 S CB 1.034 64.336 63.200 0.170 0.000 0.906 111 S HN 0.149 nan 8.310 nan 0.000 0.528 112 R N 2.185 122.728 120.500 0.070 0.000 2.310 112 R HA 0.376 4.716 4.340 -0.000 0.000 0.324 112 R C -0.727 175.630 176.300 0.096 0.000 0.955 112 R CA -0.417 55.725 56.100 0.070 0.000 0.830 112 R CB 0.875 31.201 30.300 0.043 0.000 1.154 112 R HN 0.683 nan 8.270 nan 0.000 0.458 113 N N 2.015 120.794 118.700 0.132 0.000 2.424 113 N HA 0.221 4.961 4.740 -0.000 0.000 0.271 113 N C -0.984 174.628 175.510 0.169 0.000 0.985 113 N CA -0.220 52.956 53.050 0.210 0.000 0.921 113 N CB 2.325 40.959 38.487 0.244 0.000 1.149 113 N HN 0.334 nan 8.380 nan 0.000 0.492 114 T N 1.395 116.074 114.554 0.208 0.000 2.770 114 T HA 0.318 4.668 4.350 -0.000 0.000 0.283 114 T C 0.193 175.016 174.700 0.206 0.000 0.988 114 T CA -0.458 61.735 62.100 0.155 0.000 0.957 114 T CB 1.446 70.386 68.868 0.120 0.000 0.930 114 T HN 0.045 nan 8.240 nan 0.000 0.443 115 V N 4.270 124.258 119.914 0.123 0.000 2.398 115 V HA 0.371 4.491 4.120 -0.000 0.000 0.286 115 V C 0.015 176.162 176.094 0.088 0.000 1.026 115 V CA -0.810 61.555 62.300 0.108 0.000 0.868 115 V CB 1.664 33.491 31.823 0.007 0.000 0.982 115 V HN 0.694 nan 8.190 nan 0.000 0.443 116 V N 4.263 124.238 119.914 0.102 0.000 2.348 116 V HA 0.445 4.565 4.120 -0.000 0.000 0.270 116 V C -0.066 176.039 176.094 0.018 0.000 1.037 116 V CA -0.360 61.984 62.300 0.073 0.000 0.872 116 V CB 1.185 33.074 31.823 0.109 0.000 1.002 116 V HN 0.956 nan 8.190 nan 0.000 0.464 117 E N 3.767 123.967 120.200 0.001 0.000 2.187 117 E HA 0.399 4.749 4.350 -0.000 0.000 0.268 117 E C 0.190 176.768 176.600 -0.037 0.000 0.896 117 E CA -0.712 55.665 56.400 -0.038 0.000 0.766 117 E CB 1.863 31.552 29.700 -0.018 0.000 1.142 117 E HN 0.354 nan 8.360 nan 0.000 0.408 118 L N 3.238 124.403 121.223 -0.097 0.000 2.093 118 L HA 0.124 4.464 4.340 -0.000 0.000 0.208 118 L C 0.309 177.185 176.870 0.009 0.000 1.085 118 L CA 1.633 56.401 54.840 -0.119 0.000 0.755 118 L CB 0.021 41.897 42.059 -0.305 0.000 0.904 118 L HN 0.600 nan 8.230 nan 0.000 0.435 119 D N -0.776 119.659 120.400 0.060 0.000 2.396 119 D HA 0.269 4.909 4.640 -0.000 0.000 0.225 119 D C 1.046 177.415 176.300 0.115 0.000 1.121 119 D CA 0.538 54.658 54.000 0.200 0.000 0.853 119 D CB 1.829 42.748 40.800 0.199 0.000 1.043 119 D HN 0.273 nan 8.370 nan 0.000 0.500 120 A N 3.989 126.880 122.820 0.117 0.000 1.978 120 A HA -0.212 4.108 4.320 -0.000 0.000 0.220 120 A C 1.869 179.456 177.584 0.004 0.000 1.170 120 A CA 1.572 53.637 52.037 0.047 0.000 0.636 120 A CB -0.193 18.831 19.000 0.041 0.000 0.810 120 A HN 0.584 nan 8.150 nan 0.000 0.448 121 E N -0.510 119.702 120.200 0.019 0.000 2.112 121 E HA -0.091 4.259 4.350 -0.000 0.000 0.190 121 E C 1.754 178.328 176.600 -0.044 0.000 0.979 121 E CA 0.913 57.300 56.400 -0.022 0.000 0.814 121 E CB -0.350 29.357 29.700 0.011 0.000 0.762 121 E HN 0.378 nan 8.360 nan 0.000 0.460 122 L N 0.417 121.651 121.223 0.018 0.000 2.046 122 L HA -0.009 4.331 4.340 -0.000 0.000 0.208 122 L C 2.170 179.021 176.870 -0.032 0.000 1.077 122 L CA 2.177 57.034 54.840 0.029 0.000 0.747 122 L CB -1.049 41.062 42.059 0.086 0.000 0.896 122 L HN 0.191 nan 8.230 nan 0.000 0.432 123 A N -0.425 122.376 122.820 -0.032 0.000 1.908 123 A HA -0.273 4.047 4.320 -0.000 0.000 0.218 123 A C 2.570 180.073 177.584 -0.134 0.000 1.181 123 A CA 1.969 53.971 52.037 -0.058 0.000 0.627 123 A CB -0.670 18.312 19.000 -0.030 0.000 0.818 123 A HN 0.514 nan 8.150 nan 0.000 0.445 124 R N -0.461 119.943 120.500 -0.160 0.000 2.066 124 R HA -0.026 4.314 4.340 -0.000 0.000 0.232 124 R C 2.033 178.097 176.300 -0.394 0.000 1.131 124 R CA 1.411 57.371 56.100 -0.234 0.000 0.955 124 R CB -0.380 29.794 30.300 -0.210 0.000 0.851 124 R HN 0.530 nan 8.270 nan 0.000 0.432 125 L N 0.266 121.206 121.223 -0.472 0.000 2.083 125 L HA -0.167 4.173 4.340 -0.000 0.000 0.209 125 L C 2.483 178.717 176.870 -1.061 0.000 1.083 125 L CA 1.283 55.645 54.840 -0.797 0.000 0.752 125 L CB -0.321 41.320 42.059 -0.697 0.000 0.899 125 L HN 0.217 nan 8.230 nan 0.000 0.433 126 S N -0.349 114.922 115.700 -0.715 0.000 2.356 126 S HA -0.229 4.241 4.470 -0.000 0.000 0.223 126 S C 2.048 176.462 174.600 -0.310 0.000 1.032 126 S CA 1.455 59.379 58.200 -0.460 0.000 1.005 126 S CB -0.277 62.911 63.200 -0.020 0.000 0.867 126 S HN 0.285 nan 8.310 nan 0.000 0.449 127 R N 1.699 122.046 120.500 -0.256 0.000 2.096 127 R HA -0.005 4.335 4.340 -0.000 0.000 0.235 127 R C 2.074 178.248 176.300 -0.210 0.000 1.127 127 R CA 1.863 57.855 56.100 -0.179 0.000 0.968 127 R CB -0.531 29.678 30.300 -0.152 0.000 0.861 127 R HN 0.590 nan 8.270 nan 0.000 0.440 128 E N -1.914 118.076 120.200 -0.350 0.000 2.076 128 E HA -0.128 4.222 4.350 -0.000 0.000 0.190 128 E C 0.639 177.146 176.600 -0.154 0.000 0.979 128 E CA 1.031 57.212 56.400 -0.364 0.000 0.807 128 E CB 0.032 29.307 29.700 -0.709 0.000 0.761 128 E HN 0.371 nan 8.360 nan 0.000 0.454 129 W N -1.398 119.631 121.300 -0.451 0.000 2.773 129 W HA 0.220 4.880 4.660 0.001 0.000 0.297 129 W C 0.429 176.860 176.519 -0.148 0.000 1.050 129 W CA -0.463 56.650 57.345 -0.388 0.000 1.467 129 W CB 0.171 29.307 29.460 -0.539 0.000 0.977 129 W HN 0.047 nan 8.180 nan 0.000 0.573 130 F N 1.095 121.062 119.950 0.029 0.000 2.645 130 F HA 0.201 4.728 4.527 0.000 0.000 0.300 130 F C 0.505 176.288 175.800 -0.027 0.000 1.115 130 F CA -0.539 57.443 58.000 -0.031 0.000 1.355 130 F CB -1.091 37.886 39.000 -0.039 0.000 1.026 130 F HN -0.184 nan 8.300 nan 0.000 0.536 131 D N 1.675 122.154 120.400 0.131 0.000 2.718 131 D HA -0.215 4.425 4.640 -0.000 0.000 0.242 131 D C -0.186 176.149 176.300 0.060 0.000 1.123 131 D CA 0.476 54.522 54.000 0.076 0.000 0.690 131 D CB -1.103 39.739 40.800 0.070 0.000 1.059 131 D HN 0.494 nan 8.370 nan 0.000 0.429 132 I N -2.633 117.966 120.570 0.048 0.000 2.577 132 I HA 0.780 4.950 4.170 -0.000 0.000 0.305 132 I C -1.769 174.358 176.117 0.018 0.000 0.986 132 I CA -1.908 59.411 61.300 0.032 0.000 1.189 132 I CB 1.470 39.487 38.000 0.028 0.000 1.355 132 I HN -0.166 nan 8.210 nan 0.000 0.476 133 P HA 0.228 nan 4.420 nan 0.000 0.276 133 P C -0.916 176.391 177.300 0.011 0.000 1.261 133 P CA -0.569 62.540 63.100 0.015 0.000 0.800 133 P CB 0.566 32.278 31.700 0.020 0.000 1.066 134 R N 0.285 120.790 120.500 0.009 0.000 2.738 134 R HA 0.491 4.831 4.340 -0.000 0.000 0.268 134 R C 0.061 176.368 176.300 0.011 0.000 1.062 134 R CA -0.640 55.463 56.100 0.005 0.000 1.158 134 R CB -0.239 30.062 30.300 0.003 0.000 1.046 134 R HN 0.452 nan 8.270 nan 0.000 0.493 135 A N 2.669 125.493 122.820 0.008 0.000 2.498 135 A HA 0.173 4.493 4.320 -0.000 0.000 0.239 135 A C -1.440 176.155 177.584 0.017 0.000 1.068 135 A CA -1.198 50.848 52.037 0.015 0.000 0.766 135 A CB -0.116 18.890 19.000 0.011 0.000 1.003 135 A HN 0.855 nan 8.150 nan 0.000 0.497 136 P HA 0.098 nan 4.420 nan 0.000 0.261 136 P C 0.907 178.233 177.300 0.042 0.000 1.268 136 P CA 0.019 63.138 63.100 0.031 0.000 0.833 136 P CB 0.310 32.028 31.700 0.030 0.000 1.231 137 R N -0.109 120.416 120.500 0.042 0.000 2.083 137 R HA 0.026 4.366 4.340 -0.000 0.000 0.237 137 R C 0.468 176.807 176.300 0.065 0.000 1.137 137 R CA 1.018 57.152 56.100 0.057 0.000 0.951 137 R CB -0.259 30.070 30.300 0.049 0.000 0.851 137 R HN 0.064 nan 8.270 nan 0.000 0.434 138 V N 1.282 121.222 119.914 0.044 0.000 2.443 138 V HA 0.252 4.372 4.120 -0.000 0.000 0.293 138 V C -0.684 175.426 176.094 0.026 0.000 1.021 138 V CA -0.859 61.462 62.300 0.035 0.000 0.848 138 V CB 1.725 33.557 31.823 0.016 0.000 0.998 138 V HN 0.075 nan 8.190 nan 0.000 0.424 139 K N 5.344 125.765 120.400 0.034 0.000 2.376 139 K HA 0.709 5.029 4.320 -0.000 0.000 0.257 139 K C -1.368 175.250 176.600 0.030 0.000 0.939 139 K CA -0.642 55.663 56.287 0.029 0.000 0.809 139 K CB 1.654 34.177 32.500 0.039 0.000 1.121 139 K HN 0.636 nan 8.250 nan 0.000 0.425 140 I N 3.967 124.547 120.570 0.016 0.000 2.354 140 I HA 0.379 4.549 4.170 -0.000 0.000 0.292 140 I C -0.063 176.068 176.117 0.023 0.000 0.989 140 I CA -0.795 60.515 61.300 0.016 0.000 1.188 140 I CB 1.626 39.623 38.000 -0.005 0.000 1.342 140 I HN 0.477 nan 8.210 nan 0.000 0.457 141 R N 5.742 126.264 120.500 0.037 0.000 2.387 141 R HA 0.574 4.914 4.340 -0.000 0.000 0.314 141 R C -1.486 174.834 176.300 0.034 0.000 0.958 141 R CA -0.568 55.555 56.100 0.039 0.000 0.846 141 R CB 1.604 31.940 30.300 0.059 0.000 1.147 141 R HN 0.467 nan 8.270 nan 0.000 0.447 142 V N 5.741 125.672 119.914 0.028 0.000 2.353 142 V HA 0.325 4.445 4.120 -0.000 0.000 0.264 142 V C -0.200 175.917 176.094 0.038 0.000 1.049 142 V CA 0.111 62.429 62.300 0.031 0.000 0.896 142 V CB 0.816 32.658 31.823 0.032 0.000 1.025 142 V HN 0.841 nan 8.190 nan 0.000 0.475 143 D N 1.724 122.145 120.400 0.036 0.000 2.725 143 D HA 0.116 4.756 4.640 -0.000 0.000 0.292 143 D C -1.340 174.980 176.300 0.033 0.000 1.288 143 D CA -0.604 53.419 54.000 0.039 0.000 0.784 143 D CB 1.851 42.674 40.800 0.039 0.000 1.308 143 D HN 0.450 nan 8.370 nan 0.000 0.429 144 D N 0.640 121.062 120.400 0.037 0.000 2.346 144 D HA 0.275 4.915 4.640 -0.000 0.000 0.260 144 D C 0.778 177.125 176.300 0.078 0.000 1.252 144 D CA -0.044 53.986 54.000 0.050 0.000 0.895 144 D CB 1.418 42.235 40.800 0.028 0.000 1.097 144 D HN 0.399 nan 8.370 nan 0.000 0.489 145 A N 5.085 128.000 122.820 0.157 0.000 1.933 145 A HA -0.169 4.151 4.320 -0.000 0.000 0.218 145 A C 1.550 179.281 177.584 0.245 0.000 1.175 145 A CA 0.954 53.129 52.037 0.230 0.000 0.628 145 A CB -0.091 19.073 19.000 0.273 0.000 0.814 145 A HN 0.588 nan 8.150 nan 0.000 0.444 149 A N 0.384 122.799 122.820 -0.675 0.000 1.902 149 A HA -0.215 4.105 4.320 -0.000 0.000 0.217 149 A C 1.768 178.780 177.584 -0.952 0.000 1.181 149 A CA 2.294 53.526 52.037 -1.343 0.000 0.623 149 A CB -0.394 18.355 19.000 -0.419 0.000 0.818 149 A HN 0.690 nan 8.150 nan 0.000 0.443 150 E N 0.163 119.952 120.200 -0.685 0.000 2.204 150 E HA -0.138 4.212 4.350 -0.000 0.000 0.195 150 E C 2.068 178.394 176.600 -0.456 0.000 0.990 150 E CA 1.277 57.148 56.400 -0.883 0.000 0.821 150 E CB -0.156 29.179 29.700 -0.608 0.000 0.750 150 E HN 0.793 nan 8.360 nan 0.000 0.477 151 S N 0.096 115.613 115.700 -0.306 0.000 2.558 151 S HA 0.007 4.477 4.470 -0.000 0.000 0.217 151 S C 0.507 175.142 174.600 0.059 0.000 0.975 151 S CA -0.419 57.722 58.200 -0.099 0.000 0.912 151 S CB -0.175 62.991 63.200 -0.057 0.000 0.776 151 S HN -0.060 nan 8.310 nan 0.000 0.526 152 F N 4.402 124.349 119.950 -0.005 0.000 2.623 152 F HA 0.236 4.763 4.527 0.000 0.000 0.383 152 F C 1.571 177.389 175.800 0.029 0.000 1.077 152 F CA -0.591 57.423 58.000 0.023 0.000 1.268 152 F CB -0.266 38.759 39.000 0.042 0.000 1.053 152 F HN 0.208 nan 8.300 nan 0.000 0.571 153 T N 1.679 116.360 114.554 0.213 0.000 2.912 153 T HA 0.538 4.888 4.350 -0.000 0.000 0.280 153 T C -2.761 171.984 174.700 0.075 0.000 0.989 153 T CA -2.511 59.659 62.100 0.117 0.000 0.995 153 T CB 1.523 70.437 68.868 0.076 0.000 1.077 153 T HN 0.145 nan 8.240 nan 0.000 0.531 154 P HA 0.350 nan 4.420 nan 0.000 0.268 154 P C 0.218 177.510 177.300 -0.013 0.000 1.204 154 P CA 0.644 63.756 63.100 0.020 0.000 0.768 154 P CB 0.170 31.883 31.700 0.021 0.000 0.842 155 A N 2.687 125.480 122.820 -0.044 0.000 2.745 155 A HA -0.191 4.129 4.320 -0.000 0.000 0.296 155 A C 1.321 178.866 177.584 -0.065 0.000 1.500 155 A CA 1.231 53.231 52.037 -0.061 0.000 0.766 155 A CB -2.482 16.494 19.000 -0.041 0.000 1.030 155 A HN 0.585 nan 8.150 nan 0.000 0.489 156 S N -1.079 114.565 115.700 -0.094 0.000 2.535 156 S HA 0.376 4.846 4.470 -0.000 0.000 0.214 156 S C 0.642 175.158 174.600 -0.140 0.000 0.980 156 S CA 0.411 58.554 58.200 -0.096 0.000 0.907 156 S CB 0.030 63.187 63.200 -0.071 0.000 0.790 156 S HN 1.438 nan 8.310 nan 0.000 0.510 157 R N -0.384 120.007 120.500 -0.181 0.000 2.692 157 R HA 0.457 4.797 4.340 -0.000 0.000 0.269 157 R C -1.472 174.738 176.300 -0.151 0.000 1.030 157 R CA -0.614 55.377 56.100 -0.181 0.000 0.882 157 R CB 0.381 30.516 30.300 -0.275 0.000 1.250 157 R HN -0.108 nan 8.270 nan 0.000 0.465 158 D N 0.134 120.457 120.400 -0.129 0.000 2.380 158 D HA 0.160 4.800 4.640 -0.000 0.000 0.212 158 D C 0.133 176.362 176.300 -0.119 0.000 1.021 158 D CA 0.736 54.676 54.000 -0.100 0.000 0.884 158 D CB 0.967 41.719 40.800 -0.081 0.000 1.001 158 D HN 0.168 nan 8.370 nan 0.000 0.506 159 V N 1.509 121.321 119.914 -0.169 0.000 2.808 159 V HA 0.398 4.518 4.120 -0.000 0.000 0.308 159 V C -0.638 175.322 176.094 -0.222 0.000 1.099 159 V CA -0.752 61.419 62.300 -0.214 0.000 0.920 159 V CB 2.966 34.618 31.823 -0.285 0.000 1.014 159 V HN -0.111 nan 8.190 nan 0.000 0.425 160 I N 4.750 125.209 120.570 -0.185 0.000 2.436 160 I HA 0.532 4.702 4.170 -0.000 0.000 0.289 160 I C -0.806 175.157 176.117 -0.256 0.000 1.010 160 I CA -0.391 60.824 61.300 -0.142 0.000 1.098 160 I CB 1.918 39.965 38.000 0.079 0.000 1.266 160 I HN 0.424 nan 8.210 nan 0.000 0.434 161 I N 6.247 126.658 120.570 -0.266 0.000 2.355 161 I HA 0.412 4.582 4.170 -0.000 0.000 0.288 161 I C 0.009 176.066 176.117 -0.101 0.000 0.999 161 I CA -0.593 60.568 61.300 -0.231 0.000 1.163 161 I CB 1.399 39.272 38.000 -0.211 0.000 1.316 161 I HN 0.497 nan 8.210 nan 0.000 0.454 162 R N 4.787 125.214 120.500 -0.121 0.000 2.229 162 R HA 0.298 4.638 4.340 -0.000 0.000 0.332 162 R C -1.198 175.075 176.300 -0.045 0.000 0.989 162 R CA -0.263 55.829 56.100 -0.014 0.000 0.842 162 R CB 0.843 31.216 30.300 0.121 0.000 1.119 162 R HN 0.558 nan 8.270 nan 0.000 0.456 163 D N 4.512 124.867 120.400 -0.074 0.000 2.714 163 D HA 0.072 4.712 4.640 -0.000 0.000 0.264 163 D C -0.929 175.254 176.300 -0.194 0.000 1.231 163 D CA -0.360 53.589 54.000 -0.085 0.000 0.802 163 D CB 0.932 41.758 40.800 0.044 0.000 1.319 163 D HN 0.265 nan 8.370 nan 0.000 0.528 164 V N 0.040 119.771 119.914 -0.305 0.000 2.509 164 V HA 0.572 4.692 4.120 -0.000 0.000 0.284 164 V C 0.453 176.383 176.094 -0.273 0.000 1.047 164 V CA -0.621 61.368 62.300 -0.518 0.000 0.952 164 V CB 0.367 31.687 31.823 -0.839 0.000 0.988 164 V HN 0.309 nan 8.190 nan 0.000 0.469 165 F N 1.521 121.392 119.950 -0.131 0.000 2.829 165 F HA -0.136 4.391 4.527 -0.000 0.000 0.237 165 F C 1.200 176.965 175.800 -0.059 0.000 1.017 165 F CA 0.709 58.666 58.000 -0.073 0.000 0.882 165 F CB -1.768 37.196 39.000 -0.059 0.000 0.795 165 F HN 1.021 nan 8.300 nan 0.000 0.848 166 A N 0.600 123.435 122.820 0.026 0.000 2.511 166 A HA 0.490 4.810 4.320 -0.000 0.000 0.242 166 A C 1.515 179.133 177.584 0.057 0.000 1.069 166 A CA 0.725 52.751 52.037 -0.020 0.000 0.763 166 A CB 0.129 19.083 19.000 -0.077 0.000 1.001 166 A HN 2.069 nan 8.150 nan 0.000 0.498 167 G N 0.370 109.213 108.800 0.072 0.000 2.232 167 G HA2 0.222 4.182 3.960 -0.000 0.000 0.226 167 G HA3 0.222 4.182 3.960 -0.000 0.000 0.226 167 G C 0.432 175.378 174.900 0.078 0.000 0.996 167 G CA 0.398 45.561 45.100 0.104 0.000 0.626 167 G HN 2.181 nan 8.290 nan 0.000 0.509 168 A N 0.091 122.976 122.820 0.109 0.000 2.322 168 A HA 0.869 5.189 4.320 -0.000 0.000 0.327 168 A C 0.476 178.139 177.584 0.132 0.000 1.134 168 A CA -0.330 51.761 52.037 0.090 0.000 0.831 168 A CB 0.716 19.754 19.000 0.064 0.000 1.288 168 A HN 1.689 nan 8.150 nan 0.000 0.472 169 I N -0.395 120.239 120.570 0.107 0.000 2.710 169 I HA 0.370 4.540 4.170 -0.000 0.000 0.286 169 I C 0.656 176.824 176.117 0.085 0.000 1.181 169 I CA 0.052 61.407 61.300 0.091 0.000 1.430 169 I CB 0.561 38.609 38.000 0.081 0.000 1.367 169 I HN 0.596 nan 8.210 nan 0.000 0.577 170 T N 5.827 120.438 114.554 0.095 0.000 2.901 170 T HA 0.353 4.703 4.350 -0.000 0.000 0.301 170 T C -2.064 172.718 174.700 0.136 0.000 1.012 170 T CA -1.195 60.980 62.100 0.125 0.000 1.135 170 T CB 0.271 69.208 68.868 0.116 0.000 0.936 170 T HN 0.623 nan 8.240 nan 0.000 0.539 171 P HA 0.021 nan 4.420 nan 0.000 0.266 171 P C 0.857 178.227 177.300 0.117 0.000 1.193 171 P CA -0.156 63.032 63.100 0.146 0.000 0.770 171 P CB 0.427 32.270 31.700 0.239 0.000 0.836 172 Q N 2.906 122.720 119.800 0.024 0.000 2.181 172 Q HA -0.216 4.124 4.340 -0.000 0.000 0.205 172 Q C 1.183 177.124 176.000 -0.098 0.000 0.980 172 Q CA 1.874 57.669 55.803 -0.013 0.000 0.862 172 Q CB -0.354 28.374 28.738 -0.017 0.000 0.905 172 Q HN 0.523 nan 8.270 nan 0.000 0.429 173 N N -0.637 117.947 118.700 -0.193 0.000 2.571 173 N HA -0.118 4.622 4.740 -0.000 0.000 0.189 173 N C 0.539 175.628 175.510 -0.700 0.000 1.154 173 N CA 0.613 53.435 53.050 -0.380 0.000 0.907 173 N CB -0.650 37.600 38.487 -0.395 0.000 0.977 173 N HN 0.147 nan 8.380 nan 0.000 0.449 174 F N 0.275 119.961 119.950 -0.441 0.000 2.664 174 F HA 0.251 4.778 4.527 -0.000 0.000 0.303 174 F C 1.542 176.998 175.800 -0.573 0.000 1.092 174 F CA 0.225 57.686 58.000 -0.898 0.000 1.305 174 F CB 0.238 38.901 39.000 -0.562 0.000 1.054 174 F HN 0.189 nan 8.300 nan 0.000 0.565 175 T N -4.009 110.424 114.554 -0.202 0.000 3.091 175 T HA 0.163 4.513 4.350 -0.000 0.000 0.277 175 T C 0.611 175.166 174.700 -0.242 0.000 0.996 175 T CA 0.096 62.162 62.100 -0.055 0.000 0.897 175 T CB -0.595 68.334 68.868 0.102 0.000 1.109 175 T HN 0.046 nan 8.240 nan 0.000 0.534 176 T N -0.868 113.431 114.554 -0.423 0.000 2.927 176 T HA 0.582 4.932 4.350 -0.000 0.000 0.281 176 T C 1.456 175.862 174.700 -0.489 0.000 0.998 176 T CA -0.529 61.367 62.100 -0.340 0.000 1.019 176 T CB 1.530 70.272 68.868 -0.210 0.000 1.061 176 T HN -0.134 nan 8.240 nan 0.000 0.518 177 V N 1.402 121.124 119.914 -0.321 0.000 2.392 177 V HA -0.158 3.961 4.120 -0.000 0.000 0.249 177 V C 2.674 178.668 176.094 -0.168 0.000 1.059 177 V CA 2.133 64.329 62.300 -0.172 0.000 1.051 177 V CB -1.073 30.527 31.823 -0.372 0.000 0.658 177 V HN 0.896 nan 8.190 nan 0.000 0.455 178 E N -0.434 119.661 120.200 -0.176 0.000 2.077 178 E HA -0.201 4.149 4.350 -0.000 0.000 0.193 178 E C 1.848 178.358 176.600 -0.151 0.000 0.989 178 E CA 1.382 57.685 56.400 -0.160 0.000 0.800 178 E CB -0.448 29.214 29.700 -0.063 0.000 0.746 178 E HN 0.631 nan 8.360 nan 0.000 0.452 179 F N 0.260 120.058 119.950 -0.253 0.000 2.102 179 F HA -0.190 4.337 4.527 -0.000 0.000 0.298 179 F C 1.569 177.313 175.800 -0.093 0.000 1.105 179 F CA 1.225 59.122 58.000 -0.172 0.000 1.239 179 F CB -0.236 38.562 39.000 -0.337 0.000 0.991 179 F HN -0.044 nan 8.300 nan 0.000 0.474 180 F N 1.037 120.906 119.950 -0.135 0.000 2.216 180 F HA -0.124 4.404 4.527 0.000 0.000 0.300 180 F C 2.468 178.093 175.800 -0.292 0.000 1.085 180 F CA 1.167 59.002 58.000 -0.276 0.000 1.326 180 F CB -1.248 37.666 39.000 -0.142 0.000 1.027 180 F HN 0.032 nan 8.300 nan 0.000 0.497 181 E N -0.433 119.688 120.200 -0.132 0.000 2.106 181 E HA -0.188 4.162 4.350 -0.000 0.000 0.192 181 E C 2.077 178.598 176.600 -0.131 0.000 0.984 181 E CA 1.362 57.642 56.400 -0.199 0.000 0.806 181 E CB -0.617 28.922 29.700 -0.269 0.000 0.750 181 E HN 0.573 nan 8.360 nan 0.000 0.458 182 H N -0.370 118.668 119.070 -0.053 0.000 2.353 182 H HA -0.091 4.465 4.556 0.000 0.000 0.300 182 H C 2.425 177.843 175.328 0.150 0.000 1.090 182 H CA 1.517 57.567 56.048 0.003 0.000 1.327 182 H CB -0.067 29.643 29.762 -0.087 0.000 1.383 182 H HN 0.153 nan 8.280 nan 0.000 0.508 183 C N -0.055 119.344 119.300 0.165 0.000 2.429 183 C HA -0.174 4.286 4.460 -0.000 0.000 0.277 183 C C 2.675 177.810 174.990 0.242 0.000 1.262 183 C CA 1.079 60.272 59.018 0.291 0.000 1.733 183 C CB -0.842 27.003 27.740 0.176 0.000 2.010 183 C HN 0.687 nan 8.230 nan 0.000 0.483 184 H N 1.093 120.175 119.070 0.020 0.000 2.353 184 H HA -0.119 4.437 4.556 -0.000 0.000 0.300 184 H C 2.543 177.863 175.328 -0.014 0.000 1.090 184 H CA 1.991 57.982 56.048 -0.094 0.000 1.327 184 H CB -0.312 29.176 29.762 -0.457 0.000 1.383 184 H HN 0.434 nan 8.280 nan 0.000 0.508 185 R N 0.019 120.597 120.500 0.130 0.000 2.091 185 R HA -0.100 4.240 4.340 -0.000 0.000 0.238 185 R C 2.580 178.910 176.300 0.050 0.000 1.136 185 R CA 1.510 57.672 56.100 0.103 0.000 0.959 185 R CB -0.562 29.830 30.300 0.152 0.000 0.856 185 R HN 0.373 nan 8.270 nan 0.000 0.437 186 G N 0.973 109.833 108.800 0.099 0.000 2.443 186 G HA2 -0.064 3.896 3.960 -0.000 0.000 0.219 186 G HA3 -0.064 3.896 3.960 -0.000 0.000 0.219 186 G C 0.652 175.440 174.900 -0.187 0.000 1.131 186 G CA 0.070 45.120 45.100 -0.084 0.000 0.775 186 G HN 0.155 nan 8.290 nan 0.000 0.547 187 L N 1.344 122.481 121.223 -0.144 0.000 2.416 187 L HA 0.421 4.761 4.340 -0.000 0.000 0.272 187 L C 1.147 177.937 176.870 -0.133 0.000 1.161 187 L CA -0.809 53.947 54.840 -0.140 0.000 0.845 187 L CB 0.939 42.949 42.059 -0.082 0.000 1.119 187 L HN 0.168 nan 8.230 nan 0.000 0.464 188 A N 5.390 128.148 122.820 -0.102 0.000 2.547 188 A HA 0.205 4.525 4.320 -0.000 0.000 0.233 188 A C -2.164 175.376 177.584 -0.074 0.000 1.067 188 A CA -0.816 51.177 52.037 -0.073 0.000 0.763 188 A CB -0.709 18.261 19.000 -0.051 0.000 1.007 188 A HN 0.498 nan 8.150 nan 0.000 0.506 189 P HA 0.213 nan 4.420 nan 0.000 0.261 189 P C 0.998 178.286 177.300 -0.021 0.000 1.183 189 P CA 1.933 65.004 63.100 -0.047 0.000 0.761 189 P CB 0.384 32.069 31.700 -0.025 0.000 0.785 190 G N 2.096 110.895 108.800 -0.002 0.000 2.184 190 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.264 190 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.264 190 G C 0.685 175.645 174.900 0.099 0.000 0.975 190 G CA -0.100 45.020 45.100 0.033 0.000 0.642 190 G HN 0.882 nan 8.290 nan 0.000 0.536 191 G N -0.913 107.914 108.800 0.046 0.000 2.683 191 G HA2 0.574 4.534 3.960 -0.000 0.000 0.260 191 G HA3 0.574 4.534 3.960 -0.000 0.000 0.260 191 G C -0.183 174.659 174.900 -0.097 0.000 1.238 191 G CA 0.119 45.236 45.100 0.029 0.000 0.934 191 G HN 1.133 nan 8.290 nan 0.000 0.534 192 L N -0.517 120.550 121.223 -0.260 0.000 2.322 192 L HA 0.616 4.956 4.340 -0.000 0.000 0.281 192 L C -1.124 175.600 176.870 -0.244 0.000 1.014 192 L CA -1.167 53.376 54.840 -0.494 0.000 0.815 192 L CB 1.647 43.162 42.059 -0.907 0.000 1.247 192 L HN 0.519 nan 8.230 nan 0.000 0.421 193 Y N 5.091 125.161 120.300 -0.383 0.000 2.341 193 Y HA 0.676 5.225 4.550 -0.000 0.000 0.337 193 Y C -1.273 174.489 175.900 -0.230 0.000 1.014 193 Y CA -0.525 57.407 58.100 -0.281 0.000 1.111 193 Y CB 1.652 39.880 38.460 -0.387 0.000 1.194 193 Y HN 0.518 nan 8.280 nan 0.000 0.462 194 V N 6.003 125.513 119.914 -0.673 0.000 2.686 194 V HA 0.918 5.038 4.120 -0.000 0.000 0.306 194 V C -1.548 174.225 176.094 -0.534 0.000 1.065 194 V CA -0.232 61.801 62.300 -0.444 0.000 0.894 194 V CB 1.425 33.131 31.823 -0.196 0.000 1.004 194 V HN 1.062 nan 8.190 nan 0.000 0.424 195 A N 4.731 127.379 122.820 -0.287 0.000 2.393 195 A HA 0.744 5.064 4.320 -0.000 0.000 0.306 195 A C -0.741 176.846 177.584 0.005 0.000 1.050 195 A CA -0.750 51.215 52.037 -0.120 0.000 0.724 195 A CB 1.472 20.525 19.000 0.088 0.000 1.248 195 A HN 0.936 nan 8.150 nan 0.000 0.424 196 N N 0.735 119.434 118.700 -0.002 0.000 2.430 196 N HA 0.323 5.063 4.740 -0.000 0.000 0.265 196 N C -1.013 174.470 175.510 -0.044 0.000 1.100 196 N CA -0.017 53.005 53.050 -0.046 0.000 0.961 196 N CB 0.964 39.324 38.487 -0.213 0.000 1.075 196 N HN 0.668 nan 8.380 nan 0.000 0.478 197 C N 3.910 123.199 119.300 -0.018 0.000 2.322 197 C HA 0.816 5.276 4.460 -0.000 0.000 0.324 197 C C 0.568 175.516 174.990 -0.070 0.000 1.249 197 C CA -0.515 58.503 59.018 0.001 0.000 1.453 197 C CB -0.686 27.096 27.740 0.071 0.000 2.145 197 C HN 0.772 nan 8.230 nan 0.000 0.466 198 G N 4.230 112.973 108.800 -0.096 0.000 2.338 198 G HA2 0.554 4.514 3.960 -0.000 0.000 0.298 198 G HA3 0.554 4.514 3.960 -0.000 0.000 0.298 198 G C -1.158 173.506 174.900 -0.394 0.000 1.140 198 G CA 0.194 45.146 45.100 -0.247 0.000 0.860 198 G HN 0.800 nan 8.290 nan 0.000 0.470 199 D N -0.527 119.405 120.400 -0.779 0.000 2.655 199 D HA 0.248 4.888 4.640 -0.000 0.000 0.229 199 D C -0.148 175.799 176.300 -0.589 0.000 1.229 199 D CA -0.523 53.161 54.000 -0.528 0.000 0.807 199 D CB 1.452 42.160 40.800 -0.153 0.000 1.514 199 D HN 0.588 nan 8.370 nan 0.000 0.444 200 H N -0.240 118.819 119.070 -0.017 0.000 2.499 200 H HA 0.395 4.951 4.556 -0.000 0.000 0.352 200 H C 0.393 175.761 175.328 0.068 0.000 1.237 200 H CA -0.808 55.304 56.048 0.107 0.000 1.343 200 H CB 0.911 30.818 29.762 0.242 0.000 1.578 200 H HN 0.110 nan 8.280 nan 0.000 0.577 201 S N 0.001 115.846 115.700 0.243 0.000 2.603 201 S HA -0.140 4.330 4.470 -0.000 0.000 0.229 201 S C 1.264 175.939 174.600 0.126 0.000 0.972 201 S CA 1.142 59.434 58.200 0.154 0.000 0.935 201 S CB -0.576 62.703 63.200 0.131 0.000 0.769 201 S HN 0.693 nan 8.310 nan 0.000 0.536 202 D N 1.424 121.897 120.400 0.121 0.000 2.219 202 D HA -0.112 4.528 4.640 -0.000 0.000 0.205 202 D C 0.807 177.146 176.300 0.065 0.000 0.970 202 D CA 0.546 54.592 54.000 0.078 0.000 0.851 202 D CB -0.574 40.264 40.800 0.063 0.000 0.943 202 D HN 0.328 nan 8.370 nan 0.000 0.488 203 L N -1.360 119.926 121.223 0.105 0.000 4.232 203 L HA -0.325 4.015 4.340 -0.000 0.000 0.415 203 L C 1.494 178.380 176.870 0.027 0.000 1.168 203 L CA 0.430 55.327 54.840 0.095 0.000 0.966 203 L CB -1.494 40.661 42.059 0.159 0.000 2.052 203 L HN 0.201 nan 8.230 nan 0.000 0.887 204 R N 0.197 120.719 120.500 0.037 0.000 2.115 204 R HA -0.083 4.257 4.340 -0.000 0.000 0.230 204 R C 2.236 178.559 176.300 0.038 0.000 1.111 204 R CA 1.424 57.531 56.100 0.011 0.000 0.976 204 R CB -0.240 30.077 30.300 0.028 0.000 0.870 204 R HN 0.598 nan 8.270 nan 0.000 0.445 205 G N 1.002 109.845 108.800 0.072 0.000 2.453 205 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.215 205 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.215 205 G C 1.580 176.541 174.900 0.102 0.000 1.201 205 G CA 0.823 45.975 45.100 0.086 0.000 0.784 205 G HN 0.392 nan 8.290 nan 0.000 0.545 206 A N 0.854 123.740 122.820 0.109 0.000 1.883 206 A HA -0.087 4.233 4.320 -0.000 0.000 0.217 206 A C 2.322 179.999 177.584 0.155 0.000 1.186 206 A CA 2.189 54.325 52.037 0.165 0.000 0.624 206 A CB -0.415 18.727 19.000 0.236 0.000 0.822 206 A HN 0.408 nan 8.150 nan 0.000 0.444 207 K N 0.211 120.638 120.400 0.043 0.000 2.057 207 K HA -0.114 4.206 4.320 -0.000 0.000 0.206 207 K C 2.427 179.031 176.600 0.007 0.000 1.050 207 K CA 1.566 57.812 56.287 -0.069 0.000 0.935 207 K CB -0.218 32.114 32.500 -0.280 0.000 0.715 207 K HN 0.680 nan 8.250 nan 0.000 0.439 208 S N 1.260 116.983 115.700 0.038 0.000 2.383 208 S HA -0.146 4.324 4.470 -0.000 0.000 0.227 208 S C 1.828 176.512 174.600 0.141 0.000 1.026 208 S CA 0.921 59.164 58.200 0.073 0.000 0.981 208 S CB -0.222 63.022 63.200 0.073 0.000 0.818 208 S HN 0.259 nan 8.310 nan 0.000 0.472 209 E N 1.476 121.786 120.200 0.184 0.000 2.051 209 E HA -0.059 4.291 4.350 -0.000 0.000 0.192 209 E C 2.160 178.854 176.600 0.157 0.000 0.991 209 E CA 1.329 57.908 56.400 0.298 0.000 0.799 209 E CB -0.450 29.444 29.700 0.323 0.000 0.748 209 E HN 0.504 nan 8.360 nan 0.000 0.449 210 L N 0.811 122.100 121.223 0.109 0.000 2.042 210 L HA -0.226 4.114 4.340 -0.000 0.000 0.210 210 L C 2.655 179.544 176.870 0.032 0.000 1.076 210 L CA 1.187 56.060 54.840 0.056 0.000 0.749 210 L CB -0.565 41.569 42.059 0.125 0.000 0.893 210 L HN 0.127 nan 8.230 nan 0.000 0.432 211 A N 0.119 122.970 122.820 0.051 0.000 1.917 211 A HA -0.063 4.257 4.320 -0.000 0.000 0.219 211 A C 1.642 179.260 177.584 0.056 0.000 1.182 211 A CA 1.491 53.553 52.037 0.042 0.000 0.633 211 A CB -1.321 17.701 19.000 0.036 0.000 0.819 211 A HN 0.410 nan 8.150 nan 0.000 0.448 216 V N 0.415 120.215 119.914 -0.190 0.000 2.908 216 V HA 0.243 4.363 4.120 -0.000 0.000 0.240 216 V C 0.273 175.990 176.094 -0.628 0.000 1.117 216 V CA 0.809 62.839 62.300 -0.451 0.000 1.133 216 V CB 0.287 31.809 31.823 -0.502 0.000 0.857 216 V HN -0.017 nan 8.190 nan 0.000 0.478 217 F N 0.649 120.526 119.950 -0.121 0.000 2.422 217 F HA 0.403 4.930 4.527 -0.000 0.000 0.333 217 F C 1.426 177.169 175.800 -0.095 0.000 1.095 217 F CA -0.635 57.343 58.000 -0.038 0.000 1.038 217 F CB 1.082 40.096 39.000 0.023 0.000 1.156 217 F HN -0.058 nan 8.300 nan 0.000 0.483 218 E N 0.315 120.534 120.200 0.032 0.000 2.208 218 E HA -0.076 4.274 4.350 -0.000 0.000 0.193 218 E C -0.187 176.110 176.600 -0.505 0.000 0.988 218 E CA 0.914 57.140 56.400 -0.290 0.000 0.828 218 E CB 0.082 29.520 29.700 -0.436 0.000 0.763 218 E HN 0.402 nan 8.360 nan 0.000 0.478 219 H N -1.041 118.154 119.070 0.209 0.000 2.851 219 H HA 0.416 4.972 4.556 -0.000 0.000 0.372 219 H C -0.533 175.043 175.328 0.414 0.000 1.158 219 H CA -0.830 55.372 56.048 0.256 0.000 1.159 219 H CB 1.834 31.696 29.762 0.166 0.000 1.757 219 H HN -0.124 nan 8.280 nan 0.000 0.546 220 V N -1.230 118.981 119.914 0.496 0.000 3.114 220 V HA 1.014 5.134 4.120 -0.000 0.000 0.308 220 V C -0.659 175.400 176.094 -0.058 0.000 1.168 220 V CA -0.854 61.567 62.300 0.201 0.000 1.015 220 V CB 1.686 33.566 31.823 0.094 0.000 1.050 220 V HN 1.088 nan 8.190 nan 0.000 0.433 221 A N 1.623 124.161 122.820 -0.470 0.000 2.610 221 A HA 1.017 5.337 4.320 -0.000 0.000 0.291 221 A C -0.813 176.538 177.584 -0.389 0.000 1.086 221 A CA -0.132 51.615 52.037 -0.483 0.000 0.677 221 A CB 1.824 20.402 19.000 -0.703 0.000 1.278 221 A HN 2.565 nan 8.150 nan 0.000 0.414 222 V N -1.607 118.080 119.914 -0.378 0.000 3.078 222 V HA 0.887 5.007 4.120 -0.000 0.000 0.311 222 V C -1.065 174.838 176.094 -0.319 0.000 1.138 222 V CA -0.813 61.316 62.300 -0.285 0.000 1.007 222 V CB 1.773 33.464 31.823 -0.221 0.000 1.045 222 V HN 0.824 nan 8.190 nan 0.000 0.432 223 I N 2.711 123.159 120.570 -0.204 0.000 2.418 223 I HA 0.838 5.008 4.170 -0.000 0.000 0.287 223 I C 0.163 176.073 176.117 -0.345 0.000 1.008 223 I CA -0.562 60.581 61.300 -0.261 0.000 1.104 223 I CB 1.723 39.646 38.000 -0.129 0.000 1.264 223 I HN 1.058 nan 8.210 nan 0.000 0.438 224 A N 4.543 127.052 122.820 -0.518 0.000 2.401 224 A HA 0.504 4.824 4.320 -0.000 0.000 0.310 224 A C -1.082 176.188 177.584 -0.524 0.000 1.075 224 A CA -0.601 51.179 52.037 -0.429 0.000 0.746 224 A CB 1.498 20.247 19.000 -0.419 0.000 1.277 224 A HN 0.646 nan 8.150 nan 0.000 0.425 225 D N 2.254 122.506 120.400 -0.245 0.000 2.336 225 D HA 0.292 4.932 4.640 -0.000 0.000 0.249 225 D C -1.665 174.601 176.300 -0.056 0.000 1.213 225 D CA -1.476 52.485 54.000 -0.065 0.000 0.870 225 D CB 1.371 42.324 40.800 0.255 0.000 1.076 225 D HN 0.104 nan 8.370 nan 0.000 0.483 226 P HA 0.011 nan 4.420 nan 0.000 0.217 226 P C -2.160 175.146 177.300 0.010 0.000 1.150 226 P CA 0.488 63.555 63.100 -0.055 0.000 0.832 226 P CB -0.541 31.116 31.700 -0.071 0.000 0.787 230 K N 1.410 121.865 120.400 0.090 0.000 2.505 230 K HA 0.244 4.564 4.320 -0.000 0.000 0.192 230 K C 1.221 177.868 176.600 0.079 0.000 1.025 230 K CA 0.686 57.021 56.287 0.080 0.000 1.086 230 K CB 0.249 32.785 32.500 0.059 0.000 0.840 230 K HN 0.424 nan 8.250 nan 0.000 0.514 231 G N 1.891 110.745 108.800 0.091 0.000 2.153 231 G HA2 -0.339 3.621 3.960 -0.000 0.000 0.252 231 G HA3 -0.339 3.621 3.960 -0.000 0.000 0.252 231 G C 0.767 175.718 174.900 0.085 0.000 0.994 231 G CA 0.541 45.695 45.100 0.090 0.000 0.698 231 G HN 0.368 nan 8.290 nan 0.000 0.521 232 R N -0.204 120.346 120.500 0.082 0.000 2.127 232 R HA 0.188 4.528 4.340 -0.000 0.000 0.217 232 R C 1.473 177.830 176.300 0.094 0.000 1.074 232 R CA 1.526 57.672 56.100 0.077 0.000 0.991 232 R CB 0.081 30.421 30.300 0.067 0.000 0.895 232 R HN 0.761 nan 8.270 nan 0.000 0.450 233 R N -2.516 118.054 120.500 0.117 0.000 2.728 233 R HA 0.151 4.491 4.340 -0.000 0.000 0.274 233 R C -1.439 174.982 176.300 0.202 0.000 1.030 233 R CA -0.959 55.234 56.100 0.156 0.000 0.876 233 R CB 0.324 30.709 30.300 0.141 0.000 1.259 233 R HN -0.149 nan 8.270 nan 0.000 0.468 234 Y N 0.346 120.714 120.300 0.112 0.000 2.578 234 Y HA 0.430 4.980 4.550 -0.000 0.000 0.339 234 Y C 0.342 176.295 175.900 0.089 0.000 1.231 234 Y CA 2.066 60.228 58.100 0.103 0.000 1.461 234 Y CB 0.874 39.387 38.460 0.090 0.000 1.323 234 Y HN 0.911 nan 8.280 nan 0.000 0.590 235 G N 3.420 112.067 108.800 -0.254 0.000 2.619 235 G HA2 0.329 4.289 3.960 -0.000 0.000 0.305 235 G HA3 0.329 4.289 3.960 -0.000 0.000 0.305 235 G C -1.987 172.794 174.900 -0.199 0.000 1.330 235 G CA -1.383 43.675 45.100 -0.070 0.000 0.789 235 G HN 0.592 nan 8.290 nan 0.000 0.487 236 N N -0.840 117.888 118.700 0.046 0.000 2.361 236 N HA 0.691 5.431 4.740 -0.000 0.000 0.302 236 N C -1.054 174.575 175.510 0.198 0.000 1.074 236 N CA -0.494 52.599 53.050 0.072 0.000 0.850 236 N CB 2.805 41.361 38.487 0.115 0.000 1.228 236 N HN 0.563 nan 8.380 nan 0.000 0.491 237 I N 1.837 122.473 120.570 0.109 0.000 2.533 237 I HA 0.446 4.616 4.170 -0.000 0.000 0.290 237 I C -1.369 174.818 176.117 0.115 0.000 1.056 237 I CA -0.823 60.539 61.300 0.104 0.000 1.057 237 I CB 0.961 38.988 38.000 0.045 0.000 1.240 237 I HN 0.358 nan 8.210 nan 0.000 0.423 238 I N 8.158 128.807 120.570 0.132 0.000 2.325 238 I HA 0.335 4.505 4.170 -0.000 0.000 0.291 238 I C 0.128 176.261 176.117 0.028 0.000 1.019 238 I CA -0.226 61.143 61.300 0.115 0.000 1.302 238 I CB 0.702 38.812 38.000 0.183 0.000 1.401 238 I HN 0.515 nan 8.210 nan 0.000 0.485 242 S N -0.339 115.349 115.700 -0.020 0.000 2.567 242 S HA 0.498 4.968 4.470 -0.000 0.000 0.270 242 S C -0.550 174.200 174.600 0.250 0.000 1.152 242 S CA -0.425 57.787 58.200 0.021 0.000 0.835 242 S CB 1.722 64.765 63.200 -0.261 0.000 1.115 242 S HN 0.401 nan 8.310 nan 0.000 0.459 243 D N 1.504 122.072 120.400 0.280 0.000 2.347 243 D HA 0.116 4.756 4.640 -0.000 0.000 0.215 243 D C 0.313 176.732 176.300 0.197 0.000 0.976 243 D CA 0.839 54.978 54.000 0.233 0.000 0.884 243 D CB 0.012 40.930 40.800 0.197 0.000 0.915 243 D HN 0.455 nan 8.370 nan 0.000 0.526 244 T N 1.607 116.174 114.554 0.020 0.000 2.817 244 T HA 0.131 4.481 4.350 -0.000 0.000 0.293 244 T C 0.406 174.827 174.700 -0.465 0.000 0.964 244 T CA -0.480 61.471 62.100 -0.248 0.000 1.085 244 T CB 1.487 70.088 68.868 -0.444 0.000 0.921 244 T HN -0.017 nan 8.240 nan 0.000 0.502 245 E N 1.972 121.779 120.200 -0.654 0.000 2.452 245 E HA 0.072 4.422 4.350 -0.000 0.000 0.261 245 E C -0.448 175.769 176.600 -0.639 0.000 0.987 245 E CA 0.201 56.090 56.400 -0.852 0.000 0.926 245 E CB 0.325 29.647 29.700 -0.631 0.000 0.934 245 E HN 0.411 nan 8.360 nan 0.000 0.452 246 F N 1.713 121.554 119.950 -0.181 0.000 2.380 246 F HA 0.214 4.741 4.527 -0.000 0.000 0.325 246 F C 0.597 176.354 175.800 -0.073 0.000 1.136 246 F CA -0.592 57.363 58.000 -0.074 0.000 1.171 246 F CB 0.345 39.437 39.000 0.154 0.000 1.230 246 F HN 0.323 nan 8.300 nan 0.000 0.554 247 F N 0.581 120.783 119.950 0.419 0.000 2.563 247 F HA 0.127 4.654 4.527 0.000 0.000 0.363 247 F C 0.961 176.954 175.800 0.323 0.000 1.123 247 F CA 0.043 58.194 58.000 0.252 0.000 1.307 247 F CB -0.090 38.971 39.000 0.100 0.000 1.115 247 F HN 0.238 nan 8.300 nan 0.000 0.592 248 S N 0.930 116.866 115.700 0.393 0.000 2.601 248 S HA 0.085 4.555 4.470 -0.000 0.000 0.271 248 S C 1.215 175.992 174.600 0.295 0.000 1.305 248 S CA -0.657 57.716 58.200 0.289 0.000 1.022 248 S CB 1.442 64.754 63.200 0.186 0.000 0.940 248 S HN 0.683 nan 8.310 nan 0.000 0.525 249 S N 1.635 117.474 115.700 0.232 0.000 2.400 249 S HA -0.105 4.365 4.470 -0.000 0.000 0.232 249 S C 0.965 175.637 174.600 0.121 0.000 1.025 249 S CA 1.276 59.587 58.200 0.185 0.000 0.993 249 S CB -0.300 62.959 63.200 0.098 0.000 0.808 249 S HN 0.607 nan 8.310 nan 0.000 0.478 250 N N 1.153 119.914 118.700 0.102 0.000 2.451 250 N HA 0.152 4.892 4.740 -0.000 0.000 0.264 250 N C -0.479 175.062 175.510 0.051 0.000 1.167 250 N CA -0.203 52.885 53.050 0.064 0.000 0.898 250 N CB 0.568 39.085 38.487 0.051 0.000 1.176 250 N HN 0.300 nan 8.380 nan 0.000 0.507 251 S N -2.123 113.612 115.700 0.058 0.000 2.690 251 S HA 0.242 4.712 4.470 -0.000 0.000 0.291 251 S C 1.618 176.192 174.600 -0.044 0.000 1.138 251 S CA -0.476 57.740 58.200 0.026 0.000 1.013 251 S CB 1.348 64.593 63.200 0.075 0.000 1.053 251 S HN 0.279 nan 8.310 nan 0.000 0.539 252 T N -0.942 113.567 114.554 -0.074 0.000 2.867 252 T HA -0.075 4.275 4.350 -0.000 0.000 0.268 252 T C 1.185 175.762 174.700 -0.205 0.000 1.057 252 T CA 1.361 63.394 62.100 -0.112 0.000 1.136 252 T CB -0.701 68.110 68.868 -0.094 0.000 0.874 252 T HN 0.652 nan 8.240 nan 0.000 0.466 253 E N 1.880 121.875 120.200 -0.342 0.000 2.110 253 E HA 0.163 4.513 4.350 -0.000 0.000 0.193 253 E C 2.528 178.828 176.600 -0.500 0.000 0.988 253 E CA 1.225 57.249 56.400 -0.627 0.000 0.804 253 E CB -0.685 28.099 29.700 -1.527 0.000 0.745 253 E HN 0.697 nan 8.360 nan 0.000 0.458 254 A N 0.321 122.946 122.820 -0.325 0.000 1.930 254 A HA -0.171 4.149 4.320 -0.000 0.000 0.217 254 A C 2.315 179.798 177.584 -0.169 0.000 1.175 254 A CA 1.680 53.573 52.037 -0.239 0.000 0.627 254 A CB -0.577 18.424 19.000 0.002 0.000 0.815 254 A HN 0.177 nan 8.150 nan 0.000 0.443 255 S N -0.225 115.400 115.700 -0.125 0.000 2.382 255 S HA -0.052 4.418 4.470 -0.000 0.000 0.228 255 S C 2.291 176.824 174.600 -0.113 0.000 1.027 255 S CA 1.176 59.319 58.200 -0.094 0.000 0.991 255 S CB -0.416 62.742 63.200 -0.071 0.000 0.823 255 S HN 0.789 nan 8.310 nan 0.000 0.469 256 A N 1.373 124.104 122.820 -0.150 0.000 1.902 256 A HA -0.041 4.279 4.320 -0.000 0.000 0.217 256 A C 2.057 179.563 177.584 -0.129 0.000 1.181 256 A CA 1.175 53.131 52.037 -0.135 0.000 0.623 256 A CB -0.709 18.195 19.000 -0.159 0.000 0.818 256 A HN 0.474 nan 8.150 nan 0.000 0.443 257 I N -0.362 120.097 120.570 -0.185 0.000 2.163 257 I HA -0.265 3.905 4.170 -0.000 0.000 0.243 257 I C 2.625 178.674 176.117 -0.114 0.000 1.085 257 I CA 1.879 63.078 61.300 -0.167 0.000 1.347 257 I CB -0.568 37.242 38.000 -0.316 0.000 1.044 257 I HN 0.270 nan 8.210 nan 0.000 0.408 258 T N 0.409 114.895 114.554 -0.113 0.000 2.720 258 T HA -0.162 4.188 4.350 -0.000 0.000 0.268 258 T C 2.011 176.674 174.700 -0.061 0.000 1.037 258 T CA 1.120 63.174 62.100 -0.077 0.000 1.144 258 T CB -0.221 68.611 68.868 -0.060 0.000 0.864 258 T HN 0.278 nan 8.240 nan 0.000 0.444 259 R N 0.881 121.347 120.500 -0.057 0.000 2.096 259 R HA -0.061 4.279 4.340 -0.000 0.000 0.235 259 R C 2.438 178.723 176.300 -0.025 0.000 1.127 259 R CA 1.004 57.080 56.100 -0.040 0.000 0.968 259 R CB -0.251 30.025 30.300 -0.041 0.000 0.861 259 R HN 0.424 nan 8.270 nan 0.000 0.440 260 E N 0.949 121.135 120.200 -0.023 0.000 2.072 260 E HA -0.116 4.234 4.350 -0.000 0.000 0.191 260 E C 2.149 178.767 176.600 0.030 0.000 0.985 260 E CA 0.851 57.255 56.400 0.007 0.000 0.801 260 E CB -0.189 29.522 29.700 0.018 0.000 0.750 260 E HN 0.343 nan 8.360 nan 0.000 0.452 261 L N 0.390 121.614 121.223 0.002 0.000 2.362 261 L HA -0.096 4.244 4.340 -0.000 0.000 0.219 261 L C 2.167 179.040 176.870 0.005 0.000 1.134 261 L CA 0.490 55.325 54.840 -0.009 0.000 0.807 261 L CB -0.266 41.708 42.059 -0.143 0.000 0.927 261 L HN 0.062 nan 8.230 nan 0.000 0.447 262 L N -0.839 120.380 121.223 -0.006 0.000 2.591 262 L HA 0.090 4.430 4.340 -0.000 0.000 0.228 262 L C 2.210 179.092 176.870 0.020 0.000 1.133 262 L CA 0.265 55.105 54.840 -0.001 0.000 0.880 262 L CB -0.380 41.667 42.059 -0.019 0.000 1.033 262 L HN 0.197 nan 8.230 nan 0.000 0.450 263 G N -0.291 108.529 108.800 0.034 0.000 2.880 263 G HA2 0.131 4.091 3.960 -0.000 0.000 0.209 263 G HA3 0.131 4.091 3.960 -0.000 0.000 0.209 263 G C 0.801 175.722 174.900 0.035 0.000 1.157 263 G CA 0.379 45.495 45.100 0.027 0.000 0.779 263 G HN 0.381 nan 8.290 nan 0.000 0.539 264 G N -0.714 108.131 108.800 0.075 0.000 2.525 264 G HA2 0.417 4.377 3.960 -0.000 0.000 0.287 264 G HA3 0.417 4.377 3.960 -0.000 0.000 0.287 264 G C 1.173 176.100 174.900 0.044 0.000 1.350 264 G CA 0.136 45.275 45.100 0.064 0.000 1.039 264 G HN 0.178 nan 8.290 nan 0.000 0.513 265 G N -1.904 106.904 108.800 0.014 0.000 2.484 265 G HA2 0.204 4.164 3.960 -0.000 0.000 0.218 265 G HA3 0.204 4.164 3.960 -0.000 0.000 0.218 265 G C 0.146 175.072 174.900 0.043 0.000 1.130 265 G CA 0.644 45.745 45.100 0.002 0.000 0.784 265 G HN 0.487 nan 8.290 nan 0.000 0.543 266 V N 2.875 122.856 119.914 0.113 0.000 2.376 266 V HA 0.308 4.428 4.120 -0.000 0.000 0.287 266 V C -2.186 174.037 176.094 0.215 0.000 1.015 266 V CA -1.792 60.612 62.300 0.173 0.000 0.834 266 V CB 2.238 34.218 31.823 0.261 0.000 1.001 266 V HN 0.050 nan 8.190 nan 0.000 0.428 267 P HA 0.365 nan 4.420 nan 0.000 0.271 267 P C -0.484 176.783 177.300 -0.056 0.000 1.226 267 P CA 0.201 63.322 63.100 0.035 0.000 0.765 267 P CB 1.515 33.214 31.700 -0.002 0.000 0.835 268 A N 4.016 126.721 122.820 -0.191 0.000 2.309 268 A HA 0.605 4.925 4.320 -0.000 0.000 0.317 268 A C -0.498 176.847 177.584 -0.400 0.000 1.134 268 A CA -0.592 51.142 52.037 -0.505 0.000 0.866 268 A CB 1.151 19.374 19.000 -1.295 0.000 1.329 268 A HN 0.557 nan 8.150 nan 0.000 0.477 269 Q N -0.436 119.088 119.800 -0.461 0.000 2.356 269 Q HA 0.401 4.741 4.340 -0.000 0.000 0.270 269 Q C -1.892 173.891 176.000 -0.362 0.000 1.058 269 Q CA -0.499 55.092 55.803 -0.354 0.000 0.802 269 Q CB 2.556 31.067 28.738 -0.379 0.000 1.303 269 Q HN 0.671 nan 8.270 nan 0.000 0.444 270 Y N 2.636 122.720 120.300 -0.359 0.000 2.313 270 Y HA 0.304 4.854 4.550 -0.000 0.000 0.332 270 Y C -1.015 174.657 175.900 -0.380 0.000 1.071 270 Y CA -0.251 57.660 58.100 -0.315 0.000 1.169 270 Y CB 0.743 39.095 38.460 -0.180 0.000 1.192 270 Y HN 0.290 nan 8.280 nan 0.000 0.487 271 K N 5.783 125.528 120.400 -1.092 0.000 2.345 271 K HA 0.224 4.544 4.320 -0.000 0.000 0.255 271 K C -0.932 175.105 176.600 -0.939 0.000 0.934 271 K CA -0.792 54.877 56.287 -1.030 0.000 0.801 271 K CB 1.489 33.173 32.500 -1.360 0.000 1.137 271 K HN 0.855 nan 8.250 nan 0.000 0.424 272 D N 0.079 120.155 120.400 -0.541 0.000 2.433 272 D HA 0.000 4.640 4.640 -0.000 0.000 0.255 272 D C 0.924 177.220 176.300 -0.007 0.000 1.226 272 D CA -0.369 53.481 54.000 -0.250 0.000 1.015 272 D CB 0.736 41.548 40.800 0.021 0.000 1.091 272 D HN 0.588 nan 8.370 nan 0.000 0.527 273 E N -0.320 119.940 120.200 0.101 0.000 2.085 273 E HA -0.213 4.137 4.350 -0.000 0.000 0.194 273 E C 1.736 178.430 176.600 0.158 0.000 0.994 273 E CA 1.368 57.864 56.400 0.160 0.000 0.801 273 E CB -0.037 29.810 29.700 0.245 0.000 0.743 273 E HN 0.433 nan 8.360 nan 0.000 0.453 274 S N 0.136 115.927 115.700 0.151 0.000 2.359 274 S HA -0.196 4.274 4.470 -0.000 0.000 0.224 274 S C 1.237 175.927 174.600 0.151 0.000 1.035 274 S CA 1.373 59.653 58.200 0.133 0.000 1.018 274 S CB -0.541 62.732 63.200 0.122 0.000 0.876 274 S HN 0.548 nan 8.310 nan 0.000 0.448 275 W N 2.045 123.335 121.300 -0.016 0.000 2.355 275 W HA -0.140 4.520 4.660 -0.000 0.000 0.309 275 W C 1.978 178.503 176.519 0.010 0.000 1.206 275 W CA 1.025 58.354 57.345 -0.027 0.000 1.284 275 W CB -0.420 28.979 29.460 -0.102 0.000 1.145 275 W HN -0.008 nan 8.180 nan 0.000 0.502 276 V N 1.434 121.569 119.914 0.368 0.000 2.407 276 V HA -0.308 3.812 4.120 -0.000 0.000 0.248 276 V C 2.369 178.531 176.094 0.115 0.000 1.055 276 V CA 2.228 64.698 62.300 0.282 0.000 1.049 276 V CB -0.881 31.083 31.823 0.236 0.000 0.662 276 V HN 0.187 nan 8.190 nan 0.000 0.455 277 R N -0.053 120.493 120.500 0.076 0.000 2.120 277 R HA -0.131 4.209 4.340 -0.000 0.000 0.234 277 R C 2.367 178.646 176.300 -0.034 0.000 1.123 277 R CA 1.197 57.316 56.100 0.031 0.000 0.975 277 R CB -0.253 30.073 30.300 0.043 0.000 0.866 277 R HN 0.523 nan 8.270 nan 0.000 0.446 278 K N -0.130 120.217 120.400 -0.089 0.000 2.062 278 K HA -0.104 4.216 4.320 -0.000 0.000 0.205 278 K C 1.848 178.318 176.600 -0.217 0.000 1.051 278 K CA 1.070 57.262 56.287 -0.158 0.000 0.941 278 K CB -0.220 32.161 32.500 -0.200 0.000 0.719 278 K HN 0.046 nan 8.250 nan 0.000 0.440 279 F N 1.677 121.300 119.950 -0.546 0.000 2.126 279 F HA -0.191 4.336 4.527 -0.000 0.000 0.299 279 F C 1.799 177.438 175.800 -0.270 0.000 1.096 279 F CA 1.641 59.288 58.000 -0.588 0.000 1.255 279 F CB -0.146 38.272 39.000 -0.971 0.000 0.997 279 F HN -0.065 nan 8.300 nan 0.000 0.479 280 A N -0.303 122.393 122.820 -0.207 0.000 2.308 280 A HA 0.244 4.564 4.320 -0.000 0.000 0.217 280 A C 0.976 178.469 177.584 -0.151 0.000 1.216 280 A CA 0.354 52.254 52.037 -0.228 0.000 0.864 280 A CB -1.229 17.748 19.000 -0.038 0.000 0.902 280 A HN 0.357 nan 8.150 nan 0.000 0.499 281 S N -0.812 114.806 115.700 -0.136 0.000 2.552 281 S HA 0.381 4.851 4.470 -0.000 0.000 0.289 281 S C 1.322 175.863 174.600 -0.098 0.000 1.304 281 S CA 0.574 58.717 58.200 -0.094 0.000 1.063 281 S CB 0.627 63.774 63.200 -0.088 0.000 0.848 281 S HN 1.923 nan 8.310 nan 0.000 0.499 282 G N 1.825 110.586 108.800 -0.065 0.000 2.267 282 G HA2 -0.113 3.847 3.960 -0.000 0.000 0.257 282 G HA3 -0.113 3.847 3.960 -0.000 0.000 0.257 282 G C 0.367 175.235 174.900 -0.053 0.000 0.998 282 G CA 0.113 45.179 45.100 -0.057 0.000 0.620 282 G HN 1.791 nan 8.290 nan 0.000 0.529 283 A N 0.357 123.137 122.820 -0.067 0.000 2.407 283 A HA 0.627 4.947 4.320 -0.000 0.000 0.248 283 A C 0.435 178.011 177.584 -0.013 0.000 1.082 283 A CA 0.230 52.236 52.037 -0.052 0.000 0.785 283 A CB 0.378 19.333 19.000 -0.075 0.000 1.020 283 A HN 0.330 nan 8.150 nan 0.000 0.489 284 Q N 0.720 120.523 119.800 0.005 0.000 2.257 284 Q HA 0.511 4.851 4.340 -0.000 0.000 0.255 284 Q C 0.245 176.276 176.000 0.052 0.000 0.920 284 Q CA -0.148 55.674 55.803 0.032 0.000 0.927 284 Q CB 1.522 30.280 28.738 0.035 0.000 1.229 284 Q HN 0.830 nan 8.270 nan 0.000 0.433 285 A N 3.574 126.435 122.820 0.068 0.000 2.466 285 A HA 0.264 4.584 4.320 -0.000 0.000 0.238 285 A C 0.086 177.709 177.584 0.066 0.000 1.074 285 A CA -0.047 52.030 52.037 0.067 0.000 0.774 285 A CB 0.359 19.388 19.000 0.048 0.000 1.015 285 A HN 0.647 nan 8.150 nan 0.000 0.498 286 R N 0.793 121.301 120.500 0.014 0.000 2.486 286 R HA 0.532 4.872 4.340 -0.000 0.000 0.286 286 R C -0.710 175.476 176.300 -0.190 0.000 0.999 286 R CA -0.547 55.553 56.100 -0.001 0.000 0.993 286 R CB 1.055 31.363 30.300 0.014 0.000 1.084 286 R HN 0.834 nan 8.270 nan 0.000 0.487 287 H N 0.262 119.334 119.070 0.004 0.000 2.747 287 H HA 0.155 4.711 4.556 -0.000 0.000 0.371 287 H C -0.717 174.595 175.328 -0.027 0.000 1.161 287 H CA -0.867 55.172 56.048 -0.014 0.000 1.167 287 H CB 1.868 31.623 29.762 -0.012 0.000 1.732 287 H HN 0.488 nan 8.280 nan 0.000 0.544 288 D N 0.922 121.366 120.400 0.072 0.000 2.525 288 D HA 0.029 4.669 4.640 -0.000 0.000 0.235 288 D C 0.912 177.233 176.300 0.036 0.000 1.137 288 D CA 0.429 54.442 54.000 0.023 0.000 0.868 288 D CB 0.667 41.477 40.800 0.015 0.000 1.180 288 D HN 0.627 nan 8.370 nan 0.000 0.465 289 G N 0.527 109.333 108.800 0.009 0.000 2.594 289 G HA2 0.355 4.315 3.960 -0.000 0.000 0.243 289 G HA3 0.355 4.315 3.960 -0.000 0.000 0.243 289 G C 0.413 175.314 174.900 0.002 0.000 1.229 289 G CA -0.612 44.492 45.100 0.007 0.000 0.843 289 G HN 0.423 nan 8.290 nan 0.000 0.578 290 V N -0.178 119.736 119.914 0.000 0.000 3.032 290 V HA 0.360 4.480 4.120 -0.000 0.000 0.307 290 V C 1.032 177.122 176.094 -0.006 0.000 1.097 290 V CA -0.237 62.060 62.300 -0.004 0.000 1.191 290 V CB 0.891 32.711 31.823 -0.006 0.000 0.964 290 V HN 0.793 nan 8.190 nan 0.000 0.494 291 S N 2.243 117.939 115.700 -0.006 0.000 2.533 291 S HA 0.257 4.727 4.470 -0.000 0.000 0.282 291 S C 1.013 175.609 174.600 -0.007 0.000 1.304 291 S CA 0.133 58.329 58.200 -0.007 0.000 1.063 291 S CB 0.260 63.456 63.200 -0.006 0.000 0.881 291 S HN 1.452 nan 8.310 nan 0.000 0.493 292 T N 3.322 117.871 114.554 -0.007 0.000 3.132 292 T HA 0.239 4.589 4.350 -0.000 0.000 0.274 292 T C 0.248 174.945 174.700 -0.005 0.000 1.011 292 T CA -0.516 61.581 62.100 -0.006 0.000 0.899 292 T CB -0.196 68.669 68.868 -0.006 0.000 1.089 292 T HN 0.472 nan 8.240 nan 0.000 0.543 293 L N 2.921 124.141 121.223 -0.005 0.000 2.559 293 L HA 0.274 4.614 4.340 -0.000 0.000 0.274 293 L C 0.090 176.958 176.870 -0.003 0.000 1.205 293 L CA 0.710 55.548 54.840 -0.004 0.000 0.907 293 L CB 0.175 42.231 42.059 -0.004 0.000 1.153 293 L HN 0.322 nan 8.230 nan 0.000 0.490 296 P HA 0.000 nan 4.420 nan 0.000 0.216 296 P CA 0.000 63.100 63.100 0.000 0.000 0.800 296 P CB 0.000 31.700 31.700 0.001 0.000 0.726