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 2b3b_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKLEIFSWWA GDEGPALEAL IRLYKQKYPG VEVINATVTG GAGVNARAVL DATA SEQUENCE KTRMLGGDPP DTFQVHAGME LIGTWVVANR MEDLSALFRQ EGWLQAFPKG DATA SEQUENCE LIDLISYKGG IWSVPVNIHR SNVMWYLPAK LKGWGVNPPR TWDKFLATCQ DATA SEQUENCE TLKQKGLEAP LALGENWTQQ HLWESVALAV LGPDDWNNLW NGKLKFTDPK DATA SEQUENCE AVRAWEVFGR VLDCANKDAA GLSWQQAVDR VVQGKAAFNI MGDWAAGYMT DATA SEQUENCE TTLKLKPGTD FAWAPSPGTQ GVFMMLSDSF GLPKGAKNRQ NAINWLRLVG DATA SEQUENCE SKEGQDTSNP LKGSIAARLD SDPSKYNAYG QSAMRDWRSN RIVGSLVHGA DATA SEQUENCE VAPESFMSQF GTVMEIFLQT RNPQAAANAA QAIADQVGLG RL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.323 176.300 0.039 0.000 1.140 1 M CA 0.000 55.321 55.300 0.035 0.000 0.988 1 M CB 0.000 32.629 32.600 0.048 0.000 1.302 2 K N 2.007 122.423 120.400 0.027 0.000 2.482 2 K HA 0.882 5.201 4.320 -0.001 0.000 0.257 2 K C -1.632 174.963 176.600 -0.008 0.000 0.969 2 K CA -1.061 55.234 56.287 0.012 0.000 0.842 2 K CB 3.455 35.954 32.500 -0.002 0.000 1.359 2 K HN 0.500 nan 8.250 nan 0.000 0.441 3 L N 1.034 122.225 121.223 -0.053 0.000 2.516 3 L HA 0.321 4.661 4.340 -0.001 0.000 0.267 3 L C -1.446 175.312 176.870 -0.187 0.000 0.957 3 L CA -0.106 54.650 54.840 -0.140 0.000 0.860 3 L CB 1.990 43.906 42.059 -0.238 0.000 1.265 3 L HN 0.692 nan 8.230 nan 0.000 0.403 4 E N 5.438 125.542 120.200 -0.159 0.000 2.113 4 E HA 0.492 4.842 4.350 -0.001 0.000 0.273 4 E C -1.305 175.195 176.600 -0.166 0.000 0.924 4 E CA -0.532 55.790 56.400 -0.129 0.000 0.764 4 E CB 1.031 30.706 29.700 -0.042 0.000 1.104 4 E HN 0.677 nan 8.360 nan 0.000 0.406 5 I N 5.296 125.726 120.570 -0.234 0.000 2.339 5 I HA 0.280 4.450 4.170 -0.001 0.000 0.290 5 I C -0.600 175.516 176.117 -0.001 0.000 0.994 5 I CA -0.750 60.388 61.300 -0.269 0.000 1.191 5 I CB 0.956 38.572 38.000 -0.639 0.000 1.343 5 I HN 0.488 nan 8.210 nan 0.000 0.458 6 F N 6.940 126.894 119.950 0.007 0.000 2.420 6 F HA 0.664 5.191 4.527 -0.001 0.000 0.342 6 F C 0.253 176.078 175.800 0.043 0.000 1.113 6 F CA 0.133 58.159 58.000 0.043 0.000 1.059 6 F CB 1.118 40.166 39.000 0.080 0.000 1.128 6 F HN 0.579 nan 8.300 nan 0.000 0.475 7 S N 3.538 119.063 115.700 -0.291 0.000 2.661 7 S HA 0.305 4.774 4.470 -0.001 0.000 0.268 7 S C -1.220 173.166 174.600 -0.357 0.000 1.162 7 S CA -0.741 57.215 58.200 -0.406 0.000 0.817 7 S CB 0.445 63.327 63.200 -0.530 0.000 1.141 7 S HN 0.907 nan 8.310 nan 0.000 0.477 8 W N -0.591 120.365 121.300 -0.574 0.000 2.926 8 W HA 0.627 5.287 4.660 -0.001 0.000 0.419 8 W C -0.780 175.649 176.519 -0.151 0.000 0.993 8 W CA -1.155 55.976 57.345 -0.358 0.000 2.025 8 W CB 0.131 29.402 29.460 -0.315 0.000 1.152 8 W HN 0.463 nan 8.180 nan 0.000 0.659 9 W N 3.057 124.313 121.300 -0.074 0.000 1.496 9 W HA 0.624 5.283 4.660 -0.001 0.000 0.422 9 W C 0.092 176.623 176.519 0.019 0.000 0.638 9 W CA -1.702 55.616 57.345 -0.045 0.000 2.105 9 W CB -0.973 28.446 29.460 -0.069 0.000 1.639 9 W HN 0.049 nan 8.180 nan 0.000 0.304 10 A N 0.334 123.296 122.820 0.237 0.000 2.264 10 A HA 0.813 5.133 4.320 -0.001 0.000 0.304 10 A C 1.121 178.787 177.584 0.137 0.000 1.100 10 A CA 0.510 52.633 52.037 0.143 0.000 0.839 10 A CB 0.266 19.321 19.000 0.093 0.000 1.121 10 A HN 0.764 nan 8.150 nan 0.000 0.496 11 G N 1.313 110.167 108.800 0.091 0.000 2.622 11 G HA2 -0.401 3.559 3.960 -0.001 0.000 0.307 11 G HA3 -0.401 3.559 3.960 -0.001 0.000 0.307 11 G C 0.458 175.412 174.900 0.089 0.000 1.226 11 G CA 1.562 46.705 45.100 0.071 0.000 0.997 11 G HN 1.656 nan 8.290 nan 0.000 0.551 12 D N 0.815 121.267 120.400 0.087 0.000 2.363 12 D HA 0.125 4.765 4.640 -0.001 0.000 0.226 12 D C 1.711 178.117 176.300 0.176 0.000 1.020 12 D CA 1.506 55.582 54.000 0.127 0.000 0.892 12 D CB -0.095 40.804 40.800 0.165 0.000 0.900 12 D HN 0.676 nan 8.370 nan 0.000 0.531 13 E N 0.052 120.368 120.200 0.194 0.000 2.478 13 E HA 0.067 4.417 4.350 -0.001 0.000 0.194 13 E C 1.947 178.618 176.600 0.119 0.000 1.045 13 E CA 0.408 56.941 56.400 0.223 0.000 0.868 13 E CB 0.256 30.171 29.700 0.359 0.000 0.885 13 E HN 0.533 nan 8.360 nan 0.000 0.505 14 G N 2.318 111.193 108.800 0.125 0.000 2.511 14 G HA2 -0.099 3.861 3.960 -0.001 0.000 0.217 14 G HA3 -0.099 3.861 3.960 -0.001 0.000 0.217 14 G C -0.939 173.985 174.900 0.039 0.000 1.133 14 G CA -0.011 45.152 45.100 0.104 0.000 0.792 14 G HN 0.187 nan 8.290 nan 0.000 0.539 15 P HA -0.197 nan 4.420 nan 0.000 0.215 15 P C 2.329 179.614 177.300 -0.025 0.000 1.163 15 P CA 2.317 65.423 63.100 0.009 0.000 0.894 15 P CB -0.092 31.617 31.700 0.015 0.000 0.791 16 A N -0.981 121.788 122.820 -0.085 0.000 1.883 16 A HA -0.207 4.113 4.320 -0.001 0.000 0.217 16 A C 2.185 179.707 177.584 -0.103 0.000 1.186 16 A CA 1.792 53.750 52.037 -0.132 0.000 0.624 16 A CB -1.713 17.144 19.000 -0.237 0.000 0.822 16 A HN 0.187 nan 8.150 nan 0.000 0.444 17 L N -0.010 121.150 121.223 -0.106 0.000 2.046 17 L HA -0.140 4.199 4.340 -0.001 0.000 0.208 17 L C 2.121 179.072 176.870 0.135 0.000 1.077 17 L CA 2.514 57.404 54.840 0.082 0.000 0.747 17 L CB -0.686 41.518 42.059 0.243 0.000 0.896 17 L HN 0.519 nan 8.230 nan 0.000 0.432 18 E N -0.386 119.864 120.200 0.083 0.000 2.110 18 E HA -0.208 4.141 4.350 -0.001 0.000 0.193 18 E C 2.215 178.863 176.600 0.080 0.000 0.988 18 E CA 1.213 57.661 56.400 0.080 0.000 0.804 18 E CB -0.341 29.393 29.700 0.056 0.000 0.745 18 E HN 0.669 nan 8.360 nan 0.000 0.458 19 A N 0.934 123.786 122.820 0.053 0.000 1.902 19 A HA -0.180 4.139 4.320 -0.001 0.000 0.217 19 A C 2.168 179.796 177.584 0.073 0.000 1.181 19 A CA 1.113 53.175 52.037 0.043 0.000 0.623 19 A CB -0.640 18.362 19.000 0.004 0.000 0.818 19 A HN 0.167 nan 8.150 nan 0.000 0.443 20 L N -0.657 120.624 121.223 0.097 0.000 2.083 20 L HA -0.166 4.173 4.340 -0.001 0.000 0.209 20 L C 2.467 179.517 176.870 0.300 0.000 1.083 20 L CA 1.157 56.080 54.840 0.139 0.000 0.752 20 L CB -0.409 41.726 42.059 0.126 0.000 0.899 20 L HN 0.401 nan 8.230 nan 0.000 0.433 21 I N -0.773 119.984 120.570 0.312 0.000 2.315 21 I HA -0.276 3.893 4.170 -0.001 0.000 0.248 21 I C 2.730 178.997 176.117 0.251 0.000 1.117 21 I CA 1.104 62.582 61.300 0.296 0.000 1.404 21 I CB -0.270 37.815 38.000 0.142 0.000 1.071 21 I HN 0.218 nan 8.210 nan 0.000 0.419 22 R N 0.131 120.730 120.500 0.166 0.000 2.073 22 R HA -0.179 4.161 4.340 -0.001 0.000 0.234 22 R C 2.286 178.661 176.300 0.125 0.000 1.134 22 R CA 1.187 57.361 56.100 0.122 0.000 0.952 22 R CB -0.561 29.784 30.300 0.075 0.000 0.850 22 R HN 0.187 nan 8.270 nan 0.000 0.433 23 L N 0.239 121.535 121.223 0.122 0.000 2.021 23 L HA -0.258 4.081 4.340 -0.001 0.000 0.215 23 L C 2.143 179.095 176.870 0.136 0.000 1.074 23 L CA 1.769 56.666 54.840 0.094 0.000 0.760 23 L CB -0.819 41.285 42.059 0.075 0.000 0.889 23 L HN 0.158 nan 8.230 nan 0.000 0.433 24 Y N 0.033 120.423 120.300 0.150 0.000 2.145 24 Y HA -0.276 4.273 4.550 -0.001 0.000 0.286 24 Y C 2.510 178.537 175.900 0.213 0.000 1.145 24 Y CA 1.997 60.252 58.100 0.259 0.000 1.148 24 Y CB -0.061 38.660 38.460 0.435 0.000 0.981 24 Y HN 0.136 nan 8.280 nan 0.000 0.507 25 K N -0.091 120.509 120.400 0.333 0.000 2.097 25 K HA -0.237 4.082 4.320 -0.001 0.000 0.206 25 K C 2.111 178.733 176.600 0.037 0.000 1.049 25 K CA 1.811 58.214 56.287 0.193 0.000 0.933 25 K CB -0.189 32.417 32.500 0.177 0.000 0.717 25 K HN 0.521 nan 8.250 nan 0.000 0.442 26 Q N 0.645 120.444 119.800 -0.001 0.000 2.061 26 Q HA -0.182 4.158 4.340 -0.001 0.000 0.204 26 Q C 1.840 177.729 176.000 -0.184 0.000 0.984 26 Q CA 1.600 57.362 55.803 -0.068 0.000 0.846 26 Q CB -0.020 28.684 28.738 -0.057 0.000 0.902 26 Q HN 0.256 nan 8.270 nan 0.000 0.421 27 K N -0.584 119.611 120.400 -0.342 0.000 2.228 27 K HA -0.068 4.251 4.320 -0.001 0.000 0.202 27 K C -0.122 175.930 176.600 -0.914 0.000 1.051 27 K CA 0.736 56.600 56.287 -0.704 0.000 0.960 27 K CB 0.355 32.237 32.500 -1.030 0.000 0.743 27 K HN 0.155 nan 8.250 nan 0.000 0.458 28 Y N 0.024 120.185 120.300 -0.232 0.000 2.584 28 Y HA 0.221 4.771 4.550 -0.001 0.000 0.358 28 Y C -2.137 173.715 175.900 -0.081 0.000 1.028 28 Y CA -2.615 55.360 58.100 -0.208 0.000 1.148 28 Y CB 0.898 39.112 38.460 -0.411 0.000 1.126 28 Y HN -0.021 nan 8.280 nan 0.000 0.658 29 P HA -0.080 nan 4.420 nan 0.000 0.225 29 P C 1.600 178.942 177.300 0.070 0.000 1.148 29 P CA 1.267 64.395 63.100 0.047 0.000 0.779 29 P CB 0.348 32.056 31.700 0.012 0.000 0.780 30 G N -0.080 108.769 108.800 0.083 0.000 2.484 30 G HA2 -0.033 3.927 3.960 -0.001 0.000 0.218 30 G HA3 -0.033 3.927 3.960 -0.001 0.000 0.218 30 G C 0.482 175.436 174.900 0.091 0.000 1.130 30 G CA 0.120 45.266 45.100 0.076 0.000 0.784 30 G HN 0.202 nan 8.290 nan 0.000 0.543 31 V N 1.358 121.354 119.914 0.137 0.000 2.432 31 V HA 0.214 4.333 4.120 -0.001 0.000 0.275 31 V C -0.277 175.900 176.094 0.138 0.000 1.043 31 V CA -0.707 61.688 62.300 0.157 0.000 0.925 31 V CB 1.441 33.434 31.823 0.284 0.000 0.985 31 V HN 0.298 nan 8.190 nan 0.000 0.466 32 E N 3.590 123.839 120.200 0.083 0.000 2.152 32 E HA 0.333 4.683 4.350 -0.001 0.000 0.285 32 E C -0.902 175.715 176.600 0.028 0.000 1.043 32 E CA -0.425 56.008 56.400 0.055 0.000 0.839 32 E CB 1.680 31.399 29.700 0.032 0.000 1.069 32 E HN 0.476 nan 8.360 nan 0.000 0.399 33 V N 5.306 125.231 119.914 0.019 0.000 2.406 33 V HA 0.165 4.285 4.120 -0.001 0.000 0.272 33 V C 0.012 176.062 176.094 -0.072 0.000 1.043 33 V CA -0.517 61.745 62.300 -0.062 0.000 0.915 33 V CB 0.483 32.262 31.823 -0.073 0.000 0.988 33 V HN 0.531 nan 8.190 nan 0.000 0.466 34 I N 4.798 125.308 120.570 -0.100 0.000 2.297 34 I HA 0.270 4.440 4.170 -0.001 0.000 0.291 34 I C 0.531 176.585 176.117 -0.105 0.000 1.033 34 I CA 0.074 61.330 61.300 -0.075 0.000 1.253 34 I CB 0.769 38.738 38.000 -0.051 0.000 1.396 34 I HN 0.463 nan 8.210 nan 0.000 0.476 35 N N 6.092 124.744 118.700 -0.079 0.000 2.663 35 N HA 0.298 5.038 4.740 -0.001 0.000 0.250 35 N C -0.341 175.128 175.510 -0.068 0.000 1.129 35 N CA -0.245 52.757 53.050 -0.079 0.000 0.995 35 N CB 0.704 39.167 38.487 -0.040 0.000 1.324 35 N HN 0.650 nan 8.380 nan 0.000 0.512 36 A N 2.871 125.641 122.820 -0.084 0.000 3.015 36 A HA 0.269 4.588 4.320 -0.001 0.000 0.293 36 A C 0.483 177.911 177.584 -0.260 0.000 1.572 36 A CA -0.638 51.336 52.037 -0.105 0.000 1.274 36 A CB -0.873 18.121 19.000 -0.010 0.000 1.156 36 A HN 0.565 nan 8.150 nan 0.000 0.562 37 T N -0.901 113.535 114.554 -0.196 0.000 2.889 37 T HA 0.528 4.877 4.350 -0.001 0.000 0.291 37 T C -0.173 174.371 174.700 -0.259 0.000 0.995 37 T CA -0.593 61.369 62.100 -0.230 0.000 1.092 37 T CB 1.447 70.274 68.868 -0.069 0.000 0.954 37 T HN 0.224 nan 8.240 nan 0.000 0.506 38 V N 3.629 123.352 119.914 -0.318 0.000 2.334 38 V HA 0.294 4.414 4.120 -0.001 0.000 0.281 38 V C 0.634 176.690 176.094 -0.062 0.000 1.016 38 V CA -0.851 61.334 62.300 -0.191 0.000 0.832 38 V CB 1.061 32.752 31.823 -0.221 0.000 0.999 38 V HN 1.118 nan 8.190 nan 0.000 0.439 39 T N 3.908 118.446 114.554 -0.026 0.000 2.853 39 T HA 0.532 4.881 4.350 -0.001 0.000 0.298 39 T C 0.502 175.210 174.700 0.012 0.000 0.978 39 T CA 0.452 62.565 62.100 0.021 0.000 1.152 39 T CB 0.711 69.590 68.868 0.020 0.000 0.914 39 T HN 1.261 nan 8.240 nan 0.000 0.539 40 G N 1.668 110.492 108.800 0.041 0.000 2.088 40 G HA2 0.441 4.400 3.960 -0.001 0.000 0.222 40 G HA3 0.441 4.400 3.960 -0.001 0.000 0.222 40 G C -0.067 174.797 174.900 -0.061 0.000 1.690 40 G CA -0.628 44.471 45.100 -0.002 0.000 0.923 40 G HN 0.875 nan 8.290 nan 0.000 0.730 41 G N 0.408 109.272 108.800 0.106 0.000 2.321 41 G HA2 0.523 4.482 3.960 -0.001 0.000 0.237 41 G HA3 0.523 4.482 3.960 -0.001 0.000 0.237 41 G C 1.410 175.820 174.900 -0.817 0.000 1.282 41 G CA 1.624 46.768 45.100 0.073 0.000 0.886 41 G HN 2.480 nan 8.290 nan 0.000 0.528 42 A N 0.822 123.029 122.820 -1.023 0.000 2.829 42 A HA 0.138 4.458 4.320 -0.001 0.000 0.267 42 A C 2.372 179.066 177.584 -1.483 0.000 1.370 42 A CA 1.909 53.235 52.037 -1.186 0.000 0.900 42 A CB -1.415 16.501 19.000 -1.807 0.000 1.044 42 A HN 3.047 nan 8.150 nan 0.000 0.691 43 G N -3.837 103.604 108.800 -2.265 0.000 2.155 43 G HA2 -0.190 3.770 3.960 -0.001 0.000 0.257 43 G HA3 -0.190 3.770 3.960 -0.001 0.000 0.257 43 G C 1.202 175.510 174.900 -0.987 0.000 0.983 43 G CA 1.062 44.763 45.100 -2.332 0.000 0.676 43 G HN 1.567 nan 8.290 nan 0.000 0.528 44 V N 0.660 120.161 119.914 -0.688 0.000 2.261 44 V HA -0.238 3.882 4.120 -0.001 0.000 0.246 44 V C 2.645 178.590 176.094 -0.248 0.000 1.047 44 V CA 2.533 64.615 62.300 -0.362 0.000 1.015 44 V CB -0.417 31.275 31.823 -0.218 0.000 0.642 44 V HN 0.525 nan 8.190 nan 0.000 0.446 45 N N 0.531 119.096 118.700 -0.224 0.000 2.188 45 N HA -0.067 4.672 4.740 -0.001 0.000 0.184 45 N C 1.900 177.357 175.510 -0.088 0.000 1.018 45 N CA 1.590 54.567 53.050 -0.121 0.000 0.858 45 N CB -0.593 37.845 38.487 -0.083 0.000 0.989 45 N HN 0.484 nan 8.380 nan 0.000 0.426 46 A N 1.486 124.222 122.820 -0.140 0.000 1.883 46 A HA -0.169 4.151 4.320 -0.001 0.000 0.217 46 A C 2.261 179.928 177.584 0.138 0.000 1.186 46 A CA 1.534 53.602 52.037 0.052 0.000 0.624 46 A CB -0.620 18.449 19.000 0.115 0.000 0.822 46 A HN 0.251 nan 8.150 nan 0.000 0.444 47 R N -0.466 120.005 120.500 -0.047 0.000 2.113 47 R HA -0.212 4.128 4.340 -0.001 0.000 0.244 47 R C 2.264 178.560 176.300 -0.006 0.000 1.142 47 R CA 1.874 57.949 56.100 -0.041 0.000 0.953 47 R CB -0.423 29.798 30.300 -0.132 0.000 0.860 47 R HN 0.483 nan 8.270 nan 0.000 0.438 48 A N -0.374 122.435 122.820 -0.018 0.000 1.897 48 A HA -0.056 4.264 4.320 -0.001 0.000 0.215 48 A C 2.238 179.835 177.584 0.021 0.000 1.181 48 A CA 1.394 53.428 52.037 -0.004 0.000 0.620 48 A CB -0.305 18.684 19.000 -0.019 0.000 0.821 48 A HN 0.229 nan 8.150 nan 0.000 0.443 49 V N -0.278 119.674 119.914 0.063 0.000 2.379 49 V HA -0.186 3.934 4.120 -0.001 0.000 0.245 49 V C 2.460 178.565 176.094 0.017 0.000 1.044 49 V CA 1.740 64.099 62.300 0.098 0.000 1.036 49 V CB -0.732 31.213 31.823 0.203 0.000 0.664 49 V HN 0.564 nan 8.190 nan 0.000 0.453 50 L N 0.548 121.740 121.223 -0.052 0.000 2.042 50 L HA -0.186 4.153 4.340 -0.001 0.000 0.210 50 L C 2.432 179.128 176.870 -0.289 0.000 1.076 50 L CA 2.196 56.757 54.840 -0.465 0.000 0.749 50 L CB -0.759 40.938 42.059 -0.603 0.000 0.893 50 L HN 0.256 nan 8.230 nan 0.000 0.432 51 K N -1.372 119.015 120.400 -0.021 0.000 2.044 51 K HA -0.205 4.114 4.320 -0.001 0.000 0.210 51 K C 1.884 178.496 176.600 0.019 0.000 1.049 51 K CA 2.170 58.545 56.287 0.146 0.000 0.927 51 K CB -0.280 32.300 32.500 0.133 0.000 0.713 51 K HN 0.430 nan 8.250 nan 0.000 0.443 52 T N 0.731 115.270 114.554 -0.024 0.000 2.684 52 T HA -0.139 4.211 4.350 -0.001 0.000 0.267 52 T C 1.859 176.505 174.700 -0.089 0.000 1.036 52 T CA 1.442 63.520 62.100 -0.037 0.000 1.148 52 T CB -0.178 68.677 68.868 -0.021 0.000 0.863 52 T HN 0.319 nan 8.240 nan 0.000 0.436 53 R N 0.193 120.599 120.500 -0.156 0.000 2.066 53 R HA 0.042 4.382 4.340 -0.001 0.000 0.232 53 R C 2.654 178.785 176.300 -0.282 0.000 1.131 53 R CA 1.142 57.117 56.100 -0.209 0.000 0.955 53 R CB -0.297 29.838 30.300 -0.275 0.000 0.851 53 R HN 0.315 nan 8.270 nan 0.000 0.432 54 M N 0.691 120.022 119.600 -0.448 0.000 2.067 54 M HA -0.143 4.336 4.480 -0.001 0.000 0.260 54 M C 2.394 178.492 176.300 -0.336 0.000 1.069 54 M CA 1.637 56.560 55.300 -0.627 0.000 1.117 54 M CB -0.859 30.857 32.600 -1.474 0.000 1.334 54 M HN 0.168 nan 8.290 nan 0.000 0.407 55 L N -0.737 120.397 121.223 -0.148 0.000 2.191 55 L HA -0.105 4.235 4.340 -0.001 0.000 0.212 55 L C 2.374 179.220 176.870 -0.040 0.000 1.103 55 L CA 1.020 55.854 54.840 -0.010 0.000 0.769 55 L CB -1.129 40.972 42.059 0.070 0.000 0.908 55 L HN 0.403 nan 8.230 nan 0.000 0.438 56 G N -0.996 107.762 108.800 -0.070 0.000 2.744 56 G HA2 0.149 4.109 3.960 -0.001 0.000 0.211 56 G HA3 0.149 4.109 3.960 -0.001 0.000 0.211 56 G C 1.242 176.105 174.900 -0.063 0.000 1.143 56 G CA 0.489 45.556 45.100 -0.056 0.000 0.788 56 G HN 0.520 nan 8.290 nan 0.000 0.534 57 G N -0.046 108.701 108.800 -0.088 0.000 2.137 57 G HA2 -0.238 3.722 3.960 -0.001 0.000 0.237 57 G HA3 -0.238 3.722 3.960 -0.001 0.000 0.237 57 G C 0.065 174.912 174.900 -0.087 0.000 1.002 57 G CA 0.367 45.419 45.100 -0.080 0.000 0.702 57 G HN 0.545 nan 8.290 nan 0.000 0.515 58 D N 0.695 121.024 120.400 -0.118 0.000 2.749 58 D HA 0.363 5.002 4.640 -0.001 0.000 0.338 58 D C -1.779 174.434 176.300 -0.146 0.000 1.236 58 D CA -1.628 52.309 54.000 -0.104 0.000 0.845 58 D CB 1.084 41.835 40.800 -0.081 0.000 1.080 58 D HN 0.277 nan 8.370 nan 0.000 0.497 59 P HA 0.216 nan 4.420 nan 0.000 0.272 59 P C -2.526 174.708 177.300 -0.111 0.000 1.223 59 P CA -1.054 61.934 63.100 -0.185 0.000 0.784 59 P CB 0.500 32.120 31.700 -0.134 0.000 0.923 60 P HA 0.116 nan 4.420 nan 0.000 0.275 60 P C 0.307 177.618 177.300 0.019 0.000 1.266 60 P CA -0.065 63.025 63.100 -0.017 0.000 0.793 60 P CB 0.719 32.440 31.700 0.035 0.000 1.074 61 D N -1.641 118.763 120.400 0.007 0.000 2.224 61 D HA -0.012 4.628 4.640 -0.001 0.000 0.205 61 D C 0.720 177.033 176.300 0.021 0.000 0.965 61 D CA 1.603 55.600 54.000 -0.005 0.000 0.852 61 D CB 0.170 40.937 40.800 -0.055 0.000 0.947 61 D HN 0.358 nan 8.370 nan 0.000 0.494 62 T N -1.071 113.517 114.554 0.056 0.000 2.893 62 T HA 0.441 4.791 4.350 -0.001 0.000 0.337 62 T C -2.047 172.825 174.700 0.287 0.000 1.587 62 T CA -0.909 61.255 62.100 0.107 0.000 1.066 62 T CB 0.714 69.657 68.868 0.124 0.000 1.414 62 T HN -0.023 nan 8.240 nan 0.000 0.488 63 F N 1.213 121.328 119.950 0.275 0.000 2.591 63 F HA 0.665 5.192 4.527 -0.000 0.000 0.309 63 F C -0.303 175.454 175.800 -0.072 0.000 1.098 63 F CA -1.236 56.888 58.000 0.208 0.000 0.937 63 F CB 1.562 40.574 39.000 0.020 0.000 1.250 63 F HN 0.632 nan 8.300 nan 0.000 0.447 64 Q N 2.367 122.063 119.800 -0.175 0.000 2.286 64 Q HA 0.444 4.783 4.340 -0.001 0.000 0.290 64 Q C -1.448 174.379 176.000 -0.288 0.000 1.049 64 Q CA 0.068 55.347 55.803 -0.873 0.000 0.923 64 Q CB 1.029 29.054 28.738 -1.188 0.000 1.183 64 Q HN 0.877 nan 8.270 nan 0.000 0.383 65 V N 4.389 124.070 119.914 -0.389 0.000 3.000 65 V HA 0.255 4.375 4.120 -0.001 0.000 0.300 65 V C -1.700 174.323 176.094 -0.119 0.000 1.251 65 V CA -0.676 61.585 62.300 -0.066 0.000 0.972 65 V CB 2.192 34.122 31.823 0.177 0.000 1.065 65 V HN 1.019 nan 8.190 nan 0.000 0.431 66 H N 4.004 123.141 119.070 0.112 0.000 2.722 66 H HA 0.641 5.196 4.556 -0.001 0.000 0.328 66 H C 0.726 176.090 175.328 0.060 0.000 1.067 66 H CA 0.432 56.536 56.048 0.093 0.000 1.447 66 H CB 1.455 31.302 29.762 0.142 0.000 1.469 66 H HN 1.008 nan 8.280 nan 0.000 0.544 67 A N 3.313 126.240 122.820 0.178 0.000 2.511 67 A HA 0.467 4.787 4.320 -0.001 0.000 0.242 67 A C 1.136 178.781 177.584 0.102 0.000 1.069 67 A CA 0.746 52.848 52.037 0.109 0.000 0.763 67 A CB -0.483 18.561 19.000 0.072 0.000 1.001 67 A HN 1.034 nan 8.150 nan 0.000 0.498 68 G N 0.974 109.815 108.800 0.068 0.000 2.341 68 G HA2 -0.044 3.916 3.960 -0.001 0.000 0.196 68 G HA3 -0.044 3.916 3.960 -0.001 0.000 0.196 68 G C 0.591 175.480 174.900 -0.018 0.000 1.231 68 G CA 0.002 45.120 45.100 0.029 0.000 1.155 68 G HN 0.576 nan 8.290 nan 0.000 0.529 69 M N 0.870 120.437 119.600 -0.055 0.000 2.296 69 M HA 0.051 4.530 4.480 -0.001 0.000 0.265 69 M C 2.106 178.349 176.300 -0.095 0.000 1.064 69 M CA 2.145 57.383 55.300 -0.102 0.000 1.109 69 M CB -1.325 31.206 32.600 -0.115 0.000 1.396 69 M HN 0.763 nan 8.290 nan 0.000 0.430 70 E N 0.646 120.824 120.200 -0.036 0.000 2.038 70 E HA -0.249 4.101 4.350 -0.001 0.000 0.195 70 E C 2.044 178.637 176.600 -0.012 0.000 1.000 70 E CA 1.408 57.805 56.400 -0.005 0.000 0.803 70 E CB -0.134 29.630 29.700 0.107 0.000 0.750 70 E HN 0.318 nan 8.360 nan 0.000 0.448 71 L N 1.042 122.286 121.223 0.035 0.000 1.989 71 L HA -0.207 4.133 4.340 -0.001 0.000 0.211 71 L C 2.236 179.065 176.870 -0.068 0.000 1.071 71 L CA 1.703 56.576 54.840 0.054 0.000 0.749 71 L CB -0.544 41.563 42.059 0.081 0.000 0.890 71 L HN 0.260 nan 8.230 nan 0.000 0.431 72 I N 0.129 120.598 120.570 -0.168 0.000 2.202 72 I HA -0.123 4.046 4.170 -0.001 0.000 0.242 72 I C 2.491 178.367 176.117 -0.402 0.000 1.091 72 I CA 1.523 62.593 61.300 -0.383 0.000 1.368 72 I CB -2.287 35.395 38.000 -0.530 0.000 1.058 72 I HN 0.450 nan 8.210 nan 0.000 0.410 73 G N -0.680 107.937 108.800 -0.306 0.000 2.744 73 G HA2 -0.044 3.915 3.960 -0.001 0.000 0.211 73 G HA3 -0.044 3.915 3.960 -0.001 0.000 0.211 73 G C 1.409 176.132 174.900 -0.295 0.000 1.143 73 G CA 0.835 45.769 45.100 -0.277 0.000 0.788 73 G HN 0.352 nan 8.290 nan 0.000 0.534 74 T N -0.913 113.435 114.554 -0.342 0.000 3.587 74 T HA 0.052 4.402 4.350 -0.001 0.000 0.221 74 T C 1.665 176.013 174.700 -0.586 0.000 0.921 74 T CA 0.071 61.820 62.100 -0.584 0.000 1.426 74 T CB -0.111 68.313 68.868 -0.740 0.000 1.340 74 T HN 0.385 nan 8.240 nan 0.000 0.423 75 W N 1.220 122.489 121.300 -0.051 0.000 2.770 75 W HA 0.203 4.862 4.660 -0.001 0.000 0.256 75 W C 2.113 178.584 176.519 -0.080 0.000 1.291 75 W CA -0.270 57.062 57.345 -0.022 0.000 1.396 75 W CB -0.296 29.225 29.460 0.101 0.000 1.114 75 W HN 0.055 nan 8.180 nan 0.000 0.637 76 V N 0.572 120.459 119.914 -0.045 0.000 2.283 76 V HA -0.272 3.848 4.120 -0.001 0.000 0.243 76 V C 2.278 178.206 176.094 -0.277 0.000 1.039 76 V CA 1.964 64.061 62.300 -0.338 0.000 1.016 76 V CB -1.258 30.171 31.823 -0.658 0.000 0.650 76 V HN 0.157 nan 8.190 nan 0.000 0.449 77 V N -0.402 119.382 119.914 -0.216 0.000 2.594 77 V HA -0.097 4.022 4.120 -0.001 0.000 0.253 77 V C 2.223 178.286 176.094 -0.053 0.000 1.069 77 V CA 1.865 64.106 62.300 -0.100 0.000 1.082 77 V CB -1.317 30.440 31.823 -0.110 0.000 0.680 77 V HN 0.390 nan 8.190 nan 0.000 0.469 78 A N 0.164 122.960 122.820 -0.040 0.000 2.235 78 A HA 0.124 4.444 4.320 -0.001 0.000 0.208 78 A C 0.974 178.610 177.584 0.086 0.000 1.172 78 A CA 0.562 52.625 52.037 0.043 0.000 0.786 78 A CB -1.267 17.804 19.000 0.119 0.000 0.804 78 A HN 0.859 nan 8.150 nan 0.000 0.479 79 N N -1.036 117.690 118.700 0.044 0.000 2.725 79 N HA -0.160 4.579 4.740 -0.001 0.000 0.251 79 N C 0.416 175.994 175.510 0.112 0.000 1.031 79 N CA 0.641 53.727 53.050 0.060 0.000 0.720 79 N CB -0.424 38.102 38.487 0.065 0.000 0.930 79 N HN 0.409 nan 8.380 nan 0.000 0.543 80 R N -0.769 119.823 120.500 0.154 0.000 2.437 80 R HA 0.271 4.611 4.340 -0.001 0.000 0.257 80 R C 0.002 176.405 176.300 0.172 0.000 0.927 80 R CA 0.296 56.490 56.100 0.157 0.000 1.078 80 R CB 0.388 30.796 30.300 0.179 0.000 1.161 80 R HN 0.274 nan 8.270 nan 0.000 0.529 81 M N 0.659 120.389 119.600 0.218 0.000 2.456 81 M HA 0.362 4.842 4.480 -0.001 0.000 0.324 81 M C 0.026 176.567 176.300 0.403 0.000 1.124 81 M CA -0.878 54.598 55.300 0.293 0.000 0.959 81 M CB 1.854 34.662 32.600 0.347 0.000 1.692 81 M HN -0.138 nan 8.290 nan 0.000 0.444 82 E N 1.170 121.565 120.200 0.325 0.000 2.354 82 E HA 0.071 4.421 4.350 -0.001 0.000 0.269 82 E C -0.759 175.989 176.600 0.247 0.000 1.036 82 E CA -0.345 56.222 56.400 0.279 0.000 0.876 82 E CB 0.963 30.762 29.700 0.164 0.000 1.009 82 E HN 0.389 nan 8.360 nan 0.000 0.416 83 D N 2.807 123.229 120.400 0.037 0.000 2.383 83 D HA -0.001 4.639 4.640 -0.001 0.000 0.252 83 D C 0.163 176.353 176.300 -0.183 0.000 1.166 83 D CA 0.176 53.919 54.000 -0.428 0.000 0.879 83 D CB 0.679 41.223 40.800 -0.426 0.000 1.164 83 D HN 0.361 nan 8.370 nan 0.000 0.462 84 L N 2.907 124.022 121.223 -0.181 0.000 2.700 84 L HA 0.080 4.420 4.340 -0.001 0.000 0.234 84 L C 1.989 178.960 176.870 0.168 0.000 1.156 84 L CA -0.243 54.659 54.840 0.103 0.000 0.946 84 L CB -0.029 42.231 42.059 0.335 0.000 1.216 84 L HN 0.272 nan 8.230 nan 0.000 0.493 85 S N 1.163 116.830 115.700 -0.054 0.000 2.359 85 S HA -0.237 4.233 4.470 -0.001 0.000 0.224 85 S C 2.335 176.987 174.600 0.088 0.000 1.035 85 S CA 1.593 59.780 58.200 -0.022 0.000 1.018 85 S CB -0.105 63.022 63.200 -0.123 0.000 0.876 85 S HN 0.575 nan 8.310 nan 0.000 0.448 86 A N 1.422 124.269 122.820 0.044 0.000 1.883 86 A HA -0.086 4.233 4.320 -0.001 0.000 0.217 86 A C 2.151 179.751 177.584 0.026 0.000 1.186 86 A CA 1.575 53.629 52.037 0.029 0.000 0.624 86 A CB -0.830 18.176 19.000 0.010 0.000 0.822 86 A HN 0.407 nan 8.150 nan 0.000 0.444 87 L N -1.604 119.653 121.223 0.056 0.000 2.042 87 L HA -0.107 4.232 4.340 -0.001 0.000 0.210 87 L C 2.217 178.992 176.870 -0.158 0.000 1.076 87 L CA 1.895 56.712 54.840 -0.038 0.000 0.749 87 L CB -0.747 41.347 42.059 0.059 0.000 0.893 87 L HN 0.357 nan 8.230 nan 0.000 0.432 88 F N 0.001 119.941 119.950 -0.016 0.000 2.095 88 F HA -0.234 4.293 4.527 -0.001 0.000 0.298 88 F C 2.664 178.414 175.800 -0.083 0.000 1.104 88 F CA 1.754 59.804 58.000 0.084 0.000 1.232 88 F CB -0.462 38.686 39.000 0.246 0.000 0.987 88 F HN 0.038 nan 8.300 nan 0.000 0.475 89 R N -0.237 120.324 120.500 0.102 0.000 2.070 89 R HA -0.238 4.101 4.340 -0.001 0.000 0.233 89 R C 2.253 178.488 176.300 -0.109 0.000 1.137 89 R CA 1.736 57.840 56.100 0.007 0.000 0.945 89 R CB -0.788 29.520 30.300 0.014 0.000 0.845 89 R HN 0.390 nan 8.270 nan 0.000 0.430 90 Q N 0.694 120.400 119.800 -0.157 0.000 2.152 90 Q HA -0.193 4.146 4.340 -0.001 0.000 0.206 90 Q C 1.075 176.883 176.000 -0.321 0.000 0.985 90 Q CA 1.551 57.231 55.803 -0.206 0.000 0.863 90 Q CB 0.191 28.811 28.738 -0.196 0.000 0.904 90 Q HN 0.259 nan 8.270 nan 0.000 0.422 91 E N -1.133 118.722 120.200 -0.575 0.000 2.479 91 E HA 0.079 4.429 4.350 -0.001 0.000 0.193 91 E C 0.850 177.097 176.600 -0.589 0.000 1.049 91 E CA 0.674 56.582 56.400 -0.820 0.000 0.870 91 E CB 0.705 29.245 29.700 -1.934 0.000 0.944 91 E HN 0.580 nan 8.360 nan 0.000 0.492 92 G N 1.304 109.904 108.800 -0.333 0.000 2.179 92 G HA2 -0.230 3.730 3.960 -0.001 0.000 0.257 92 G HA3 -0.230 3.730 3.960 -0.001 0.000 0.257 92 G C 0.569 175.469 174.900 0.000 0.000 1.010 92 G CA 0.410 45.434 45.100 -0.126 0.000 0.736 92 G HN 0.225 nan 8.290 nan 0.000 0.513 93 W N -0.082 121.179 121.300 -0.064 0.000 2.467 93 W HA 0.197 4.856 4.660 -0.001 0.000 0.275 93 W C 2.420 179.039 176.519 0.167 0.000 1.239 93 W CA 0.909 58.199 57.345 -0.092 0.000 1.266 93 W CB -0.789 28.522 29.460 -0.249 0.000 1.112 93 W HN 0.405 nan 8.180 nan 0.000 0.576 94 L N 0.030 121.534 121.223 0.469 0.000 2.187 94 L HA -0.240 4.099 4.340 -0.001 0.000 0.213 94 L C 1.954 178.955 176.870 0.218 0.000 1.100 94 L CA 1.325 56.381 54.840 0.361 0.000 0.765 94 L CB -0.590 41.618 42.059 0.249 0.000 0.904 94 L HN -0.040 nan 8.230 nan 0.000 0.437 95 Q N -1.020 118.863 119.800 0.137 0.000 2.396 95 Q HA 0.145 4.485 4.340 -0.001 0.000 0.209 95 Q C 2.158 178.172 176.000 0.023 0.000 0.906 95 Q CA 0.828 56.674 55.803 0.072 0.000 0.927 95 Q CB 0.075 28.836 28.738 0.039 0.000 1.069 95 Q HN 0.376 nan 8.270 nan 0.000 0.523 96 A N -0.366 122.428 122.820 -0.043 0.000 2.016 96 A HA 0.097 4.417 4.320 -0.001 0.000 0.217 96 A C 0.028 177.406 177.584 -0.344 0.000 1.162 96 A CA 0.714 52.601 52.037 -0.249 0.000 0.662 96 A CB 0.057 18.812 19.000 -0.409 0.000 0.812 96 A HN 0.201 nan 8.150 nan 0.000 0.450 97 F N -0.286 119.743 119.950 0.133 0.000 2.507 97 F HA 0.504 5.031 4.527 -0.000 0.000 0.327 97 F C -2.227 173.642 175.800 0.114 0.000 1.068 97 F CA -3.249 54.823 58.000 0.119 0.000 0.965 97 F CB 1.003 40.084 39.000 0.135 0.000 1.192 97 F HN -0.129 nan 8.300 nan 0.000 0.476 98 P HA 0.054 nan 4.420 nan 0.000 0.271 98 P C 0.424 177.819 177.300 0.159 0.000 1.218 98 P CA -0.305 62.896 63.100 0.168 0.000 0.780 98 P CB 1.125 32.884 31.700 0.099 0.000 0.901 99 K N 2.184 122.640 120.400 0.094 0.000 2.063 99 K HA -0.138 4.182 4.320 -0.001 0.000 0.208 99 K C 2.081 178.727 176.600 0.077 0.000 1.048 99 K CA 2.071 58.409 56.287 0.085 0.000 0.928 99 K CB -1.051 31.479 32.500 0.050 0.000 0.713 99 K HN 0.656 nan 8.250 nan 0.000 0.442 100 G N 1.701 110.532 108.800 0.051 0.000 2.469 100 G HA2 -0.270 3.690 3.960 -0.001 0.000 0.220 100 G HA3 -0.270 3.690 3.960 -0.001 0.000 0.220 100 G C 1.407 176.365 174.900 0.096 0.000 1.136 100 G CA 0.874 46.007 45.100 0.055 0.000 0.759 100 G HN 0.315 nan 8.290 nan 0.000 0.562 101 L N 0.724 122.025 121.223 0.131 0.000 2.072 101 L HA 0.133 4.473 4.340 -0.001 0.000 0.205 101 L C 2.616 179.534 176.870 0.080 0.000 1.079 101 L CA 0.987 55.902 54.840 0.126 0.000 0.752 101 L CB -0.336 41.813 42.059 0.151 0.000 0.906 101 L HN 0.097 nan 8.230 nan 0.000 0.436 102 I N -0.007 120.628 120.570 0.109 0.000 2.194 102 I HA -0.309 3.860 4.170 -0.001 0.000 0.246 102 I C 2.111 178.259 176.117 0.051 0.000 1.093 102 I CA 1.384 62.734 61.300 0.083 0.000 1.355 102 I CB -1.377 36.696 38.000 0.122 0.000 1.046 102 I HN 0.326 nan 8.210 nan 0.000 0.413 103 D N 0.922 121.363 120.400 0.068 0.000 2.123 103 D HA -0.156 4.484 4.640 -0.001 0.000 0.196 103 D C 2.428 178.779 176.300 0.085 0.000 0.992 103 D CA 1.004 55.047 54.000 0.072 0.000 0.833 103 D CB -0.281 40.560 40.800 0.069 0.000 0.954 103 D HN 0.312 nan 8.370 nan 0.000 0.455 104 L N 0.749 122.020 121.223 0.080 0.000 2.191 104 L HA -0.100 4.240 4.340 -0.001 0.000 0.212 104 L C 2.227 179.150 176.870 0.089 0.000 1.103 104 L CA 0.775 55.663 54.840 0.079 0.000 0.769 104 L CB -0.323 41.783 42.059 0.078 0.000 0.908 104 L HN 0.145 nan 8.230 nan 0.000 0.438 105 I N -5.177 115.444 120.570 0.085 0.000 3.956 105 I HA 0.182 4.352 4.170 -0.001 0.000 0.333 105 I C 0.304 176.535 176.117 0.191 0.000 1.302 105 I CA -0.143 61.226 61.300 0.115 0.000 1.122 105 I CB 0.254 38.281 38.000 0.044 0.000 1.013 105 I HN -0.089 nan 8.210 nan 0.000 0.405 106 S N 0.760 116.569 115.700 0.182 0.000 2.501 106 S HA 0.632 5.102 4.470 -0.001 0.000 0.301 106 S C -1.306 173.543 174.600 0.414 0.000 1.096 106 S CA -0.344 57.987 58.200 0.218 0.000 1.063 106 S CB 1.579 64.822 63.200 0.072 0.000 1.042 106 S HN 0.357 nan 8.310 nan 0.000 0.494 107 Y N 1.601 122.130 120.300 0.381 0.000 2.376 107 Y HA 0.269 4.819 4.550 -0.001 0.000 0.321 107 Y C -0.562 175.559 175.900 0.369 0.000 1.189 107 Y CA -1.094 57.196 58.100 0.317 0.000 1.069 107 Y CB 0.716 39.298 38.460 0.203 0.000 1.292 107 Y HN 0.780 nan 8.280 nan 0.000 0.430 108 K N 4.562 124.794 120.400 -0.280 0.000 3.156 108 K HA -0.225 4.095 4.320 -0.001 0.000 0.266 108 K C 0.891 177.497 176.600 0.011 0.000 0.966 108 K CA 1.269 57.407 56.287 -0.249 0.000 0.719 108 K CB -1.562 30.659 32.500 -0.464 0.000 1.333 108 K HN 1.554 nan 8.250 nan 0.000 0.468 109 G N -1.694 107.124 108.800 0.030 0.000 2.179 109 G HA2 -0.286 3.674 3.960 -0.001 0.000 0.260 109 G HA3 -0.286 3.674 3.960 -0.001 0.000 0.260 109 G C 0.336 175.215 174.900 -0.035 0.000 0.977 109 G CA 0.233 45.339 45.100 0.010 0.000 0.641 109 G HN 0.840 nan 8.290 nan 0.000 0.533 110 G N -0.883 107.910 108.800 -0.012 0.000 2.511 110 G HA2 0.741 4.701 3.960 -0.001 0.000 0.318 110 G HA3 0.741 4.701 3.960 -0.001 0.000 0.318 110 G C -0.735 173.733 174.900 -0.721 0.000 1.210 110 G CA -1.015 43.790 45.100 -0.492 0.000 0.969 110 G HN 0.630 nan 8.290 nan 0.000 0.484 111 I N -0.552 119.392 120.570 -1.042 0.000 2.498 111 I HA 0.329 4.499 4.170 -0.001 0.000 0.290 111 I C -0.592 175.073 176.117 -0.752 0.000 1.032 111 I CA -0.551 60.282 61.300 -0.777 0.000 1.073 111 I CB 2.405 39.926 38.000 -0.798 0.000 1.251 111 I HN 0.717 nan 8.210 nan 0.000 0.426 112 W N 3.549 124.845 121.300 -0.006 0.000 2.868 112 W HA 0.227 4.887 4.660 -0.001 0.000 0.320 112 W C 0.716 177.284 176.519 0.082 0.000 1.076 112 W CA -0.143 57.242 57.345 0.066 0.000 1.576 112 W CB 0.612 30.118 29.460 0.077 0.000 1.030 112 W HN 0.522 nan 8.180 nan 0.000 0.558 113 S N -0.949 114.900 115.700 0.247 0.000 2.615 113 S HA 0.698 5.168 4.470 -0.001 0.000 0.269 113 S C -1.294 173.448 174.600 0.236 0.000 1.161 113 S CA -0.936 57.385 58.200 0.200 0.000 0.817 113 S CB 1.982 65.243 63.200 0.101 0.000 1.131 113 S HN -0.226 nan 8.310 nan 0.000 0.467 114 V N 2.163 122.151 119.914 0.124 0.000 2.378 114 V HA 0.526 4.646 4.120 -0.001 0.000 0.288 114 V C -2.640 173.351 176.094 -0.172 0.000 1.016 114 V CA -1.974 60.273 62.300 -0.088 0.000 0.840 114 V CB 1.116 32.784 31.823 -0.258 0.000 0.994 114 V HN 0.790 nan 8.190 nan 0.000 0.431 115 P HA 0.120 nan 4.420 nan 0.000 0.271 115 P C 0.437 177.605 177.300 -0.219 0.000 1.220 115 P CA 0.309 63.218 63.100 -0.318 0.000 0.768 115 P CB 1.577 32.970 31.700 -0.512 0.000 0.848 116 V N 1.960 121.845 119.914 -0.048 0.000 3.621 116 V HA 0.148 4.268 4.120 -0.001 0.000 0.263 116 V C 0.069 176.158 176.094 -0.008 0.000 1.272 116 V CA 0.999 63.308 62.300 0.014 0.000 1.080 116 V CB -0.433 31.478 31.823 0.147 0.000 0.816 116 V HN 0.806 nan 8.190 nan 0.000 0.451 117 N N -0.539 118.135 118.700 -0.042 0.000 3.116 117 N HA 0.327 5.067 4.740 -0.001 0.000 0.244 117 N C -1.679 173.738 175.510 -0.155 0.000 1.485 117 N CA -0.651 52.338 53.050 -0.101 0.000 0.884 117 N CB 1.027 39.434 38.487 -0.133 0.000 1.415 117 N HN -0.124 nan 8.380 nan 0.000 0.524 118 I N 0.831 121.243 120.570 -0.263 0.000 2.447 118 I HA 0.320 4.490 4.170 -0.001 0.000 0.287 118 I C -0.539 175.463 176.117 -0.192 0.000 1.023 118 I CA -0.267 60.844 61.300 -0.315 0.000 1.083 118 I CB 1.133 38.645 38.000 -0.813 0.000 1.245 118 I HN 0.570 nan 8.210 nan 0.000 0.434 119 H N 4.838 123.961 119.070 0.087 0.000 2.567 119 H HA 0.492 5.048 4.556 -0.001 0.000 0.345 119 H C -0.421 175.004 175.328 0.160 0.000 1.169 119 H CA -0.554 55.595 56.048 0.169 0.000 1.227 119 H CB 2.617 32.580 29.762 0.335 0.000 1.607 119 H HN 0.441 nan 8.280 nan 0.000 0.534 120 R N 0.518 121.108 120.500 0.151 0.000 2.514 120 R HA 0.210 4.550 4.340 -0.001 0.000 0.301 120 R C 0.660 176.875 176.300 -0.142 0.000 0.962 120 R CA -0.253 55.726 56.100 -0.201 0.000 0.882 120 R CB 1.286 31.141 30.300 -0.742 0.000 1.143 120 R HN 0.593 nan 8.270 nan 0.000 0.452 121 S N 2.480 118.127 115.700 -0.089 0.000 2.404 121 S HA -0.069 4.401 4.470 -0.001 0.000 0.223 121 S C 0.623 175.215 174.600 -0.012 0.000 1.040 121 S CA 0.523 58.718 58.200 -0.008 0.000 0.957 121 S CB 0.034 63.198 63.200 -0.060 0.000 0.826 121 S HN 0.790 nan 8.310 nan 0.000 0.491 122 N N 2.396 121.009 118.700 -0.144 0.000 3.245 122 N HA 0.152 4.892 4.740 -0.001 0.000 0.296 122 N C -0.948 174.452 175.510 -0.183 0.000 1.254 122 N CA -0.093 52.873 53.050 -0.140 0.000 1.190 122 N CB 0.315 38.695 38.487 -0.179 0.000 1.460 122 N HN 0.151 nan 8.380 nan 0.000 0.538 123 V N 1.219 121.018 119.914 -0.192 0.000 2.495 123 V HA 0.389 4.509 4.120 -0.001 0.000 0.298 123 V C 0.105 175.916 176.094 -0.472 0.000 1.031 123 V CA -0.866 61.182 62.300 -0.420 0.000 0.871 123 V CB 1.928 33.338 31.823 -0.688 0.000 0.988 123 V HN 0.511 nan 8.190 nan 0.000 0.432 124 M N 5.018 124.370 119.600 -0.413 0.000 2.180 124 M HA 0.500 4.980 4.480 -0.001 0.000 0.350 124 M C -1.712 174.487 176.300 -0.168 0.000 1.125 124 M CA -0.210 54.990 55.300 -0.167 0.000 1.031 124 M CB 0.981 33.568 32.600 -0.021 0.000 1.623 124 M HN 0.699 nan 8.290 nan 0.000 0.451 125 W N 5.704 127.219 121.300 0.358 0.000 2.496 125 W HA 0.619 5.278 4.660 -0.001 0.000 0.327 125 W C -0.973 175.830 176.519 0.472 0.000 1.086 125 W CA -0.194 57.349 57.345 0.330 0.000 1.222 125 W CB 0.758 30.330 29.460 0.187 0.000 1.304 125 W HN 0.620 nan 8.180 nan 0.000 0.547 126 Y N -0.519 120.103 120.300 0.537 0.000 2.713 126 Y HA 0.682 5.231 4.550 -0.001 0.000 0.335 126 Y C -1.910 174.183 175.900 0.322 0.000 1.222 126 Y CA -1.901 56.426 58.100 0.378 0.000 1.061 126 Y CB 0.489 39.172 38.460 0.371 0.000 1.314 126 Y HN 0.158 nan 8.280 nan 0.000 0.453 127 L N 3.863 125.306 121.223 0.366 0.000 2.276 127 L HA 0.521 4.861 4.340 -0.001 0.000 0.286 127 L C -1.753 175.272 176.870 0.258 0.000 1.024 127 L CA -2.395 52.574 54.840 0.214 0.000 0.826 127 L CB 1.284 43.419 42.059 0.128 0.000 1.211 127 L HN 0.549 nan 8.230 nan 0.000 0.422 128 P HA -0.118 nan 4.420 nan 0.000 0.220 128 P C 1.160 178.517 177.300 0.095 0.000 1.148 128 P CA 1.028 64.274 63.100 0.243 0.000 0.803 128 P CB 0.404 32.191 31.700 0.145 0.000 0.782 129 A N 0.325 123.162 122.820 0.028 0.000 1.968 129 A HA -0.107 4.212 4.320 -0.001 0.000 0.217 129 A C 2.230 179.738 177.584 -0.127 0.000 1.169 129 A CA 1.212 53.225 52.037 -0.040 0.000 0.638 129 A CB -0.766 18.206 19.000 -0.047 0.000 0.812 129 A HN 0.015 nan 8.150 nan 0.000 0.446 130 K N -0.166 120.132 120.400 -0.171 0.000 2.155 130 K HA 0.093 4.413 4.320 -0.001 0.000 0.203 130 K C 1.834 178.167 176.600 -0.445 0.000 1.052 130 K CA 0.630 56.627 56.287 -0.482 0.000 0.948 130 K CB -0.377 31.798 32.500 -0.541 0.000 0.728 130 K HN 0.507 nan 8.250 nan 0.000 0.448 131 L N 0.856 122.055 121.223 -0.040 0.000 2.093 131 L HA -0.175 4.165 4.340 -0.001 0.000 0.208 131 L C 2.364 179.287 176.870 0.087 0.000 1.085 131 L CA 1.324 56.252 54.840 0.148 0.000 0.755 131 L CB -0.343 41.810 42.059 0.156 0.000 0.904 131 L HN 0.169 nan 8.230 nan 0.000 0.435 132 K N 0.082 120.486 120.400 0.007 0.000 2.025 132 K HA -0.100 4.220 4.320 -0.001 0.000 0.207 132 K C 2.128 178.706 176.600 -0.038 0.000 1.049 132 K CA 1.256 57.541 56.287 -0.003 0.000 0.933 132 K CB -0.489 32.001 32.500 -0.016 0.000 0.714 132 K HN 0.354 nan 8.250 nan 0.000 0.438 133 G N 0.690 109.401 108.800 -0.147 0.000 2.475 133 G HA2 -0.221 3.739 3.960 -0.001 0.000 0.220 133 G HA3 -0.221 3.739 3.960 -0.001 0.000 0.220 133 G C 0.799 175.608 174.900 -0.152 0.000 1.125 133 G CA 0.606 45.573 45.100 -0.221 0.000 0.755 133 G HN 0.324 nan 8.290 nan 0.000 0.565 134 W N 0.200 121.492 121.300 -0.014 0.000 3.211 134 W HA 0.362 5.021 4.660 -0.001 0.000 0.292 134 W C 1.529 178.038 176.519 -0.016 0.000 1.268 134 W CA -0.310 57.022 57.345 -0.021 0.000 1.702 134 W CB -0.608 28.828 29.460 -0.040 0.000 1.092 134 W HN 0.353 nan 8.180 nan 0.000 0.643 135 G N 2.093 110.998 108.800 0.176 0.000 2.372 135 G HA2 -0.110 3.850 3.960 -0.001 0.000 0.297 135 G HA3 -0.110 3.850 3.960 -0.001 0.000 0.297 135 G C -0.281 174.683 174.900 0.107 0.000 1.005 135 G CA 0.508 45.673 45.100 0.108 0.000 1.173 135 G HN 0.349 nan 8.290 nan 0.000 0.511 136 V N -3.270 116.720 119.914 0.126 0.000 3.102 136 V HA 0.868 4.988 4.120 -0.001 0.000 0.312 136 V C -0.081 176.056 176.094 0.071 0.000 1.135 136 V CA -1.869 60.487 62.300 0.094 0.000 1.022 136 V CB 2.177 34.068 31.823 0.113 0.000 1.056 136 V HN 0.196 nan 8.190 nan 0.000 0.436 137 N N 1.788 120.510 118.700 0.037 0.000 2.482 137 N HA 0.611 5.350 4.740 -0.001 0.000 0.279 137 N C -2.824 172.664 175.510 -0.037 0.000 1.182 137 N CA -1.619 51.425 53.050 -0.011 0.000 0.969 137 N CB 1.031 39.501 38.487 -0.029 0.000 1.201 137 N HN 0.673 nan 8.380 nan 0.000 0.523 138 P HA 0.239 nan 4.420 nan 0.000 0.281 138 P C -2.544 174.619 177.300 -0.228 0.000 1.286 138 P CA -0.975 61.950 63.100 -0.292 0.000 0.772 138 P CB -0.064 31.273 31.700 -0.606 0.000 0.862 139 P HA 0.189 nan 4.420 nan 0.000 0.276 139 P C 0.540 177.677 177.300 -0.272 0.000 1.230 139 P CA -0.228 62.730 63.100 -0.237 0.000 0.776 139 P CB 1.082 32.642 31.700 -0.235 0.000 0.888 140 R N 1.232 121.602 120.500 -0.216 0.000 2.308 140 R HA 0.154 4.494 4.340 -0.001 0.000 0.202 140 R C 0.211 176.350 176.300 -0.268 0.000 0.898 140 R CA 0.139 56.104 56.100 -0.225 0.000 1.046 140 R CB 0.002 30.215 30.300 -0.146 0.000 1.026 140 R HN 0.496 nan 8.270 nan 0.000 0.512 141 T N -4.733 109.670 114.554 -0.252 0.000 2.901 141 T HA 0.292 4.642 4.350 -0.001 0.000 0.293 141 T C 0.041 174.591 174.700 -0.250 0.000 1.084 141 T CA -0.991 60.957 62.100 -0.253 0.000 1.008 141 T CB 0.946 69.760 68.868 -0.089 0.000 1.170 141 T HN 0.270 nan 8.240 nan 0.000 0.509 142 W N 0.286 121.562 121.300 -0.039 0.000 2.402 142 W HA 0.035 4.695 4.660 -0.000 0.000 0.286 142 W C 1.773 178.338 176.519 0.077 0.000 1.221 142 W CA 0.447 57.785 57.345 -0.011 0.000 1.257 142 W CB -0.093 29.324 29.460 -0.071 0.000 1.120 142 W HN 0.727 nan 8.180 nan 0.000 0.551 143 D N 0.379 120.916 120.400 0.228 0.000 2.097 143 D HA -0.159 4.481 4.640 -0.001 0.000 0.195 143 D C 1.812 178.181 176.300 0.116 0.000 0.989 143 D CA 1.420 55.513 54.000 0.154 0.000 0.827 143 D CB -0.387 40.468 40.800 0.093 0.000 0.966 143 D HN 0.177 nan 8.370 nan 0.000 0.456 144 K N -0.296 120.143 120.400 0.065 0.000 2.148 144 K HA -0.112 4.208 4.320 -0.001 0.000 0.204 144 K C 2.085 178.700 176.600 0.025 0.000 1.050 144 K CA 0.422 56.720 56.287 0.018 0.000 0.942 144 K CB -0.217 32.264 32.500 -0.033 0.000 0.724 144 K HN 0.115 nan 8.250 nan 0.000 0.446 145 F N 1.888 121.781 119.950 -0.094 0.000 2.075 145 F HA -0.187 4.339 4.527 -0.001 0.000 0.297 145 F C 1.820 177.641 175.800 0.036 0.000 1.113 145 F CA 1.356 59.296 58.000 -0.100 0.000 1.218 145 F CB -0.167 38.796 39.000 -0.062 0.000 0.984 145 F HN -0.128 nan 8.300 nan 0.000 0.472 146 L N -0.055 121.350 121.223 0.302 0.000 2.046 146 L HA -0.213 4.126 4.340 -0.001 0.000 0.208 146 L C 2.798 179.680 176.870 0.020 0.000 1.077 146 L CA 1.208 56.154 54.840 0.177 0.000 0.747 146 L CB -1.197 40.997 42.059 0.226 0.000 0.896 146 L HN 0.288 nan 8.230 nan 0.000 0.432 147 A N -0.674 122.160 122.820 0.023 0.000 1.898 147 A HA -0.181 4.138 4.320 -0.001 0.000 0.216 147 A C 2.358 179.916 177.584 -0.043 0.000 1.181 147 A CA 2.214 54.248 52.037 -0.005 0.000 0.620 147 A CB -0.855 18.150 19.000 0.008 0.000 0.819 147 A HN 0.350 nan 8.150 nan 0.000 0.442 148 T N -0.811 113.700 114.554 -0.071 0.000 2.746 148 T HA -0.178 4.172 4.350 -0.001 0.000 0.267 148 T C 1.884 176.518 174.700 -0.111 0.000 1.039 148 T CA 1.607 63.663 62.100 -0.074 0.000 1.142 148 T CB -0.614 68.225 68.868 -0.050 0.000 0.866 148 T HN 0.573 nan 8.240 nan 0.000 0.444 149 C N 0.978 120.158 119.300 -0.200 0.000 2.425 149 C HA -0.049 4.411 4.460 -0.001 0.000 0.277 149 C C 2.868 177.776 174.990 -0.138 0.000 1.280 149 C CA 0.618 59.513 59.018 -0.204 0.000 1.744 149 C CB -0.998 26.566 27.740 -0.293 0.000 1.989 149 C HN 0.542 nan 8.230 nan 0.000 0.491 150 Q N 0.989 120.733 119.800 -0.094 0.000 2.050 150 Q HA -0.144 4.196 4.340 -0.001 0.000 0.202 150 Q C 2.139 178.095 176.000 -0.073 0.000 0.980 150 Q CA 2.490 58.254 55.803 -0.064 0.000 0.840 150 Q CB -0.650 28.068 28.738 -0.034 0.000 0.898 150 Q HN 0.612 nan 8.270 nan 0.000 0.424 151 T N 0.871 115.383 114.554 -0.070 0.000 2.653 151 T HA -0.195 4.155 4.350 -0.001 0.000 0.268 151 T C 1.666 176.296 174.700 -0.115 0.000 1.035 151 T CA 1.655 63.714 62.100 -0.069 0.000 1.154 151 T CB -0.341 68.497 68.868 -0.049 0.000 0.862 151 T HN 0.233 nan 8.240 nan 0.000 0.441 152 L N 0.027 121.142 121.223 -0.181 0.000 2.109 152 L HA -0.039 4.300 4.340 -0.001 0.000 0.207 152 L C 2.654 179.364 176.870 -0.267 0.000 1.086 152 L CA 1.247 55.895 54.840 -0.321 0.000 0.760 152 L CB -0.375 41.398 42.059 -0.476 0.000 0.910 152 L HN 0.185 nan 8.230 nan 0.000 0.437 153 K N -0.180 120.111 120.400 -0.180 0.000 2.032 153 K HA -0.228 4.092 4.320 -0.001 0.000 0.209 153 K C 2.180 178.724 176.600 -0.093 0.000 1.048 153 K CA 1.532 57.745 56.287 -0.125 0.000 0.927 153 K CB -0.154 32.296 32.500 -0.084 0.000 0.712 153 K HN 0.310 nan 8.250 nan 0.000 0.441 154 Q N 0.749 120.502 119.800 -0.078 0.000 2.077 154 Q HA -0.185 4.155 4.340 -0.001 0.000 0.206 154 Q C 1.387 177.358 176.000 -0.048 0.000 0.989 154 Q CA 1.619 57.392 55.803 -0.051 0.000 0.853 154 Q CB -0.053 28.661 28.738 -0.040 0.000 0.907 154 Q HN 0.213 nan 8.270 nan 0.000 0.418 155 K N -0.854 119.503 120.400 -0.072 0.000 2.551 155 K HA 0.053 4.373 4.320 -0.001 0.000 0.192 155 K C 0.746 177.318 176.600 -0.047 0.000 1.027 155 K CA 0.502 56.760 56.287 -0.048 0.000 1.059 155 K CB 0.398 32.867 32.500 -0.050 0.000 0.831 155 K HN 0.418 nan 8.250 nan 0.000 0.508 156 G N 1.239 109.998 108.800 -0.068 0.000 2.176 156 G HA2 -0.221 3.738 3.960 -0.001 0.000 0.232 156 G HA3 -0.221 3.738 3.960 -0.001 0.000 0.232 156 G C -0.293 174.563 174.900 -0.073 0.000 0.986 156 G CA -0.468 44.606 45.100 -0.043 0.000 0.643 156 G HN 0.210 nan 8.290 nan 0.000 0.522 157 L N 2.010 123.123 121.223 -0.183 0.000 2.312 157 L HA 0.576 4.915 4.340 -0.001 0.000 0.287 157 L C 1.406 178.179 176.870 -0.162 0.000 1.091 157 L CA 0.104 54.806 54.840 -0.229 0.000 0.846 157 L CB 0.328 42.056 42.059 -0.552 0.000 1.219 157 L HN 0.307 nan 8.230 nan 0.000 0.439 158 E N 3.423 123.573 120.200 -0.085 0.000 2.085 158 E HA -0.090 4.260 4.350 -0.001 0.000 0.194 158 E C 0.217 176.788 176.600 -0.049 0.000 0.994 158 E CA 1.274 57.641 56.400 -0.054 0.000 0.801 158 E CB 0.169 29.855 29.700 -0.024 0.000 0.743 158 E HN 0.720 nan 8.360 nan 0.000 0.453 159 A N 0.572 123.364 122.820 -0.046 0.000 3.030 159 A HA 0.305 4.625 4.320 -0.001 0.000 0.335 159 A C -2.246 175.323 177.584 -0.025 0.000 1.089 159 A CA -1.146 50.883 52.037 -0.014 0.000 0.807 159 A CB 0.526 19.536 19.000 0.017 0.000 1.099 159 A HN -0.072 nan 8.150 nan 0.000 0.474 160 P HA -0.060 nan 4.420 nan 0.000 0.222 160 P C 0.338 177.680 177.300 0.071 0.000 1.147 160 P CA 0.643 63.673 63.100 -0.117 0.000 0.790 160 P CB 0.148 31.742 31.700 -0.175 0.000 0.780 161 L N -0.294 121.046 121.223 0.195 0.000 2.272 161 L HA 0.604 4.944 4.340 -0.001 0.000 0.289 161 L C -0.232 176.779 176.870 0.236 0.000 1.032 161 L CA -1.246 53.804 54.840 0.350 0.000 0.810 161 L CB 0.545 42.897 42.059 0.490 0.000 1.205 161 L HN -0.174 nan 8.230 nan 0.000 0.422 162 A N 5.310 128.279 122.820 0.248 0.000 2.363 162 A HA 0.623 4.943 4.320 -0.001 0.000 0.270 162 A C -0.916 176.780 177.584 0.187 0.000 1.121 162 A CA -0.266 51.885 52.037 0.189 0.000 0.800 162 A CB 0.442 19.556 19.000 0.189 0.000 1.052 162 A HN 0.745 nan 8.150 nan 0.000 0.493 163 L N 1.778 123.080 121.223 0.131 0.000 2.466 163 L HA 0.784 5.124 4.340 -0.001 0.000 0.258 163 L C 0.333 177.236 176.870 0.055 0.000 0.973 163 L CA 0.435 55.338 54.840 0.105 0.000 0.826 163 L CB 2.009 44.136 42.059 0.113 0.000 1.372 163 L HN 0.900 nan 8.230 nan 0.000 0.409 164 G N 1.298 110.102 108.800 0.007 0.000 3.211 164 G HA2 0.430 4.390 3.960 -0.001 0.000 0.167 164 G HA3 0.430 4.390 3.960 -0.001 0.000 0.167 164 G C -0.760 174.104 174.900 -0.059 0.000 1.212 164 G CA -0.084 44.997 45.100 -0.031 0.000 0.928 164 G HN 0.792 nan 8.290 nan 0.000 0.607 165 E N 0.052 120.194 120.200 -0.097 0.000 2.447 165 E HA -0.036 4.313 4.350 -0.001 0.000 0.259 165 E C 1.057 177.605 176.600 -0.087 0.000 1.196 165 E CA -0.020 56.343 56.400 -0.062 0.000 0.995 165 E CB 0.512 30.213 29.700 0.001 0.000 0.974 165 E HN 0.451 nan 8.360 nan 0.000 0.465 166 N N 1.412 120.130 118.700 0.028 0.000 2.049 166 N HA -0.243 4.497 4.740 -0.001 0.000 0.198 166 N C 1.709 177.297 175.510 0.131 0.000 1.030 166 N CA 2.505 55.609 53.050 0.089 0.000 0.870 166 N CB -0.426 38.127 38.487 0.111 0.000 1.045 166 N HN 0.878 nan 8.380 nan 0.000 0.434 167 W N 1.533 122.911 121.300 0.129 0.000 2.374 167 W HA -0.125 4.535 4.660 -0.001 0.000 0.288 167 W C 1.844 178.508 176.519 0.242 0.000 1.218 167 W CA 1.756 59.189 57.345 0.147 0.000 1.245 167 W CB -1.371 28.141 29.460 0.087 0.000 1.126 167 W HN 0.131 nan 8.180 nan 0.000 0.545 168 T N -0.422 113.745 114.554 -0.644 0.000 2.995 168 T HA -0.173 4.176 4.350 -0.001 0.000 0.269 168 T C 1.723 176.447 174.700 0.040 0.000 1.091 168 T CA 1.663 63.441 62.100 -0.535 0.000 1.128 168 T CB -0.492 67.984 68.868 -0.654 0.000 0.891 168 T HN 0.353 nan 8.240 nan 0.000 0.492 169 Q N 0.722 120.596 119.800 0.123 0.000 2.123 169 Q HA -0.026 4.314 4.340 -0.001 0.000 0.199 169 Q C 2.681 178.911 176.000 0.384 0.000 0.966 169 Q CA 1.330 57.327 55.803 0.323 0.000 0.845 169 Q CB -0.214 28.725 28.738 0.335 0.000 0.907 169 Q HN 0.668 nan 8.270 nan 0.000 0.439 170 Q N -0.346 119.652 119.800 0.330 0.000 2.124 170 Q HA -0.225 4.114 4.340 -0.001 0.000 0.202 170 Q C 1.823 178.074 176.000 0.418 0.000 0.977 170 Q CA 1.490 57.520 55.803 0.378 0.000 0.850 170 Q CB -0.201 28.793 28.738 0.427 0.000 0.901 170 Q HN 0.513 nan 8.270 nan 0.000 0.429 171 H N 0.517 119.796 119.070 0.350 0.000 2.319 171 H HA -0.164 4.392 4.556 -0.001 0.000 0.299 171 H C 1.999 177.485 175.328 0.264 0.000 1.092 171 H CA 1.527 57.793 56.048 0.363 0.000 1.302 171 H CB -0.014 30.026 29.762 0.463 0.000 1.373 171 H HN 0.173 nan 8.280 nan 0.000 0.497 172 L N -0.315 121.165 121.223 0.428 0.000 2.012 172 L HA -0.167 4.173 4.340 -0.001 0.000 0.210 172 L C 2.192 179.165 176.870 0.171 0.000 1.073 172 L CA 2.111 57.150 54.840 0.332 0.000 0.748 172 L CB -0.976 41.325 42.059 0.403 0.000 0.891 172 L HN 0.520 nan 8.230 nan 0.000 0.431 173 W N 1.242 122.468 121.300 -0.123 0.000 2.338 173 W HA -0.272 4.387 4.660 -0.000 0.000 0.304 173 W C 2.506 178.832 176.519 -0.321 0.000 1.212 173 W CA 2.479 59.476 57.345 -0.580 0.000 1.264 173 W CB -0.161 28.747 29.460 -0.920 0.000 1.142 173 W HN 0.541 nan 8.180 nan 0.000 0.512 174 E N -0.984 119.224 120.200 0.013 0.000 2.150 174 E HA -0.164 4.185 4.350 -0.001 0.000 0.193 174 E C 2.063 178.360 176.600 -0.505 0.000 0.985 174 E CA 1.620 57.885 56.400 -0.224 0.000 0.814 174 E CB -0.808 28.886 29.700 -0.011 0.000 0.752 174 E HN 0.114 nan 8.360 nan 0.000 0.466 175 S N 0.546 116.068 115.700 -0.296 0.000 2.355 175 S HA -0.104 4.366 4.470 -0.001 0.000 0.222 175 S C 2.078 176.593 174.600 -0.143 0.000 1.031 175 S CA 1.143 59.231 58.200 -0.187 0.000 0.993 175 S CB -0.158 63.064 63.200 0.036 0.000 0.859 175 S HN 0.189 nan 8.310 nan 0.000 0.453 176 V N 2.078 121.824 119.914 -0.280 0.000 2.255 176 V HA -0.236 3.883 4.120 -0.001 0.000 0.247 176 V C 2.651 178.443 176.094 -0.503 0.000 1.051 176 V CA 1.848 63.861 62.300 -0.477 0.000 1.018 176 V CB -1.265 30.108 31.823 -0.750 0.000 0.641 176 V HN 0.541 nan 8.190 nan 0.000 0.445 177 A N -0.156 122.164 122.820 -0.833 0.000 1.883 177 A HA -0.237 4.082 4.320 -0.001 0.000 0.217 177 A C 2.189 179.562 177.584 -0.353 0.000 1.186 177 A CA 2.272 53.863 52.037 -0.743 0.000 0.624 177 A CB -0.687 17.633 19.000 -1.133 0.000 0.822 177 A HN 0.463 nan 8.150 nan 0.000 0.444 178 L N -0.167 120.790 121.223 -0.443 0.000 2.012 178 L HA -0.135 4.204 4.340 -0.001 0.000 0.210 178 L C 2.677 179.454 176.870 -0.155 0.000 1.073 178 L CA 2.399 57.027 54.840 -0.353 0.000 0.748 178 L CB -0.880 40.853 42.059 -0.543 0.000 0.891 178 L HN 0.362 nan 8.230 nan 0.000 0.431 179 A N -1.290 121.472 122.820 -0.097 0.000 1.902 179 A HA -0.151 4.168 4.320 -0.001 0.000 0.217 179 A C 2.257 179.847 177.584 0.010 0.000 1.181 179 A CA 2.140 54.187 52.037 0.017 0.000 0.623 179 A CB -1.088 18.061 19.000 0.248 0.000 0.818 179 A HN 0.326 nan 8.150 nan 0.000 0.443 180 V N -0.302 119.589 119.914 -0.038 0.000 2.379 180 V HA -0.153 3.967 4.120 -0.001 0.000 0.245 180 V C 2.415 178.492 176.094 -0.029 0.000 1.044 180 V CA 1.752 64.029 62.300 -0.038 0.000 1.036 180 V CB -0.534 31.229 31.823 -0.100 0.000 0.664 180 V HN 0.539 nan 8.190 nan 0.000 0.453 181 L N -0.496 120.706 121.223 -0.035 0.000 2.307 181 L HA 0.397 4.737 4.340 -0.001 0.000 0.211 181 L C 1.256 178.135 176.870 0.016 0.000 1.099 181 L CA 0.734 55.572 54.840 -0.004 0.000 0.816 181 L CB -0.610 41.462 42.059 0.022 0.000 0.952 181 L HN 0.535 nan 8.230 nan 0.000 0.455 182 G N 0.301 109.110 108.800 0.014 0.000 2.814 182 G HA2 -0.195 3.765 3.960 -0.001 0.000 0.677 182 G HA3 -0.195 3.765 3.960 -0.001 0.000 0.677 182 G C -2.133 172.812 174.900 0.076 0.000 1.429 182 G CA -0.327 44.788 45.100 0.024 0.000 0.868 182 G HN 0.017 nan 8.290 nan 0.000 0.553 183 P HA -0.023 nan 4.420 nan 0.000 0.217 183 P C 1.083 178.488 177.300 0.176 0.000 1.150 183 P CA 1.729 64.914 63.100 0.142 0.000 0.832 183 P CB 0.081 31.837 31.700 0.094 0.000 0.787 184 D N 0.093 120.551 120.400 0.096 0.000 2.084 184 D HA -0.134 4.505 4.640 -0.001 0.000 0.196 184 D C 1.634 177.956 176.300 0.036 0.000 0.985 184 D CA 1.148 55.185 54.000 0.062 0.000 0.826 184 D CB -0.705 40.111 40.800 0.027 0.000 0.978 184 D HN 0.099 nan 8.370 nan 0.000 0.456 185 D N -0.070 120.345 120.400 0.024 0.000 2.178 185 D HA -0.116 4.523 4.640 -0.001 0.000 0.202 185 D C 1.816 178.081 176.300 -0.057 0.000 0.974 185 D CA 0.235 54.211 54.000 -0.040 0.000 0.841 185 D CB -0.295 40.477 40.800 -0.046 0.000 0.953 185 D HN 0.382 nan 8.370 nan 0.000 0.478 186 W N 2.009 123.248 121.300 -0.102 0.000 2.317 186 W HA -0.240 4.420 4.660 -0.001 0.000 0.318 186 W C 1.399 177.906 176.519 -0.021 0.000 1.227 186 W CA 1.071 58.382 57.345 -0.056 0.000 1.269 186 W CB -0.319 29.167 29.460 0.043 0.000 1.155 186 W HN -0.061 nan 8.180 nan 0.000 0.484 187 N N 0.982 119.714 118.700 0.055 0.000 2.205 187 N HA -0.194 4.546 4.740 -0.001 0.000 0.186 187 N C 1.133 176.531 175.510 -0.187 0.000 1.015 187 N CA 1.650 54.698 53.050 -0.003 0.000 0.862 187 N CB -1.034 37.513 38.487 0.099 0.000 0.986 187 N HN 0.246 nan 8.380 nan 0.000 0.429 188 N N 0.696 119.253 118.700 -0.240 0.000 2.396 188 N HA 0.003 4.743 4.740 -0.001 0.000 0.180 188 N C 1.728 176.931 175.510 -0.513 0.000 1.028 188 N CA 0.197 53.075 53.050 -0.286 0.000 0.893 188 N CB -0.140 38.225 38.487 -0.203 0.000 0.967 188 N HN 0.320 nan 8.380 nan 0.000 0.440 189 L N -1.191 119.497 121.223 -0.891 0.000 2.046 189 L HA -0.120 4.219 4.340 -0.001 0.000 0.208 189 L C 1.705 177.838 176.870 -1.228 0.000 1.077 189 L CA 1.275 55.267 54.840 -1.413 0.000 0.747 189 L CB -0.342 40.356 42.059 -2.268 0.000 0.896 189 L HN 0.253 nan 8.230 nan 0.000 0.432 190 W N -0.090 120.950 121.300 -0.434 0.000 2.737 190 W HA -0.025 4.634 4.660 -0.001 0.000 0.262 190 W C 2.102 178.484 176.519 -0.228 0.000 1.282 190 W CA 0.101 57.232 57.345 -0.356 0.000 1.386 190 W CB -0.268 28.957 29.460 -0.391 0.000 1.099 190 W HN 0.289 nan 8.180 nan 0.000 0.621 191 N N 0.191 118.841 118.700 -0.083 0.000 2.336 191 N HA 0.150 4.890 4.740 -0.001 0.000 0.189 191 N C 1.450 176.904 175.510 -0.094 0.000 1.113 191 N CA 0.875 53.890 53.050 -0.059 0.000 0.858 191 N CB -0.127 38.334 38.487 -0.044 0.000 0.970 191 N HN 0.083 nan 8.380 nan 0.000 0.471 192 G N 0.261 108.960 108.800 -0.168 0.000 2.159 192 G HA2 -0.354 3.606 3.960 -0.001 0.000 0.256 192 G HA3 -0.354 3.606 3.960 -0.001 0.000 0.256 192 G C 0.889 175.703 174.900 -0.143 0.000 0.977 192 G CA 0.568 45.580 45.100 -0.148 0.000 0.652 192 G HN 0.455 nan 8.290 nan 0.000 0.531 193 K N -1.224 119.080 120.400 -0.160 0.000 2.167 193 K HA 0.206 4.525 4.320 -0.001 0.000 0.203 193 K C 0.885 177.392 176.600 -0.156 0.000 1.052 193 K CA 0.697 56.907 56.287 -0.130 0.000 0.956 193 K CB 0.176 32.610 32.500 -0.109 0.000 0.735 193 K HN 0.346 nan 8.250 nan 0.000 0.451 194 L N 1.817 122.895 121.223 -0.243 0.000 2.296 194 L HA 0.213 4.553 4.340 -0.001 0.000 0.286 194 L C -0.812 175.858 176.870 -0.333 0.000 1.023 194 L CA -0.320 54.361 54.840 -0.264 0.000 0.812 194 L CB 1.219 43.092 42.059 -0.310 0.000 1.223 194 L HN -0.157 nan 8.230 nan 0.000 0.421 195 K N 4.096 124.374 120.400 -0.203 0.000 2.185 195 K HA 0.165 4.484 4.320 -0.001 0.000 0.271 195 K C 0.561 177.066 176.600 -0.158 0.000 1.013 195 K CA -0.119 56.090 56.287 -0.131 0.000 0.943 195 K CB 0.769 33.263 32.500 -0.010 0.000 0.998 195 K HN 0.509 nan 8.250 nan 0.000 0.468 196 F N 0.540 120.484 119.950 -0.010 0.000 2.333 196 F HA -0.166 4.360 4.527 -0.001 0.000 0.300 196 F C 2.340 178.217 175.800 0.128 0.000 1.083 196 F CA 1.151 59.206 58.000 0.093 0.000 1.395 196 F CB -0.228 38.874 39.000 0.169 0.000 1.056 196 F HN 0.592 nan 8.300 nan 0.000 0.529 197 T N -3.599 111.090 114.554 0.224 0.000 3.107 197 T HA 0.029 4.379 4.350 -0.001 0.000 0.249 197 T C 0.238 174.996 174.700 0.097 0.000 1.096 197 T CA -0.283 61.907 62.100 0.150 0.000 1.012 197 T CB -0.654 68.278 68.868 0.107 0.000 0.977 197 T HN 0.081 nan 8.240 nan 0.000 0.527 198 D N 2.380 122.819 120.400 0.064 0.000 2.424 198 D HA 0.166 4.806 4.640 -0.001 0.000 0.244 198 D C -1.362 174.974 176.300 0.059 0.000 1.134 198 D CA -1.839 52.181 54.000 0.033 0.000 0.881 198 D CB 1.214 42.004 40.800 -0.017 0.000 1.191 198 D HN -0.073 nan 8.370 nan 0.000 0.445 199 P HA -0.229 nan 4.420 nan 0.000 0.217 199 P C 0.754 178.092 177.300 0.064 0.000 1.151 199 P CA 1.586 64.724 63.100 0.063 0.000 0.849 199 P CB 0.158 31.885 31.700 0.045 0.000 0.787 200 K N -0.779 119.642 120.400 0.036 0.000 2.063 200 K HA -0.125 4.194 4.320 -0.001 0.000 0.208 200 K C 2.120 178.742 176.600 0.036 0.000 1.048 200 K CA 1.722 58.022 56.287 0.022 0.000 0.928 200 K CB -0.602 31.893 32.500 -0.008 0.000 0.713 200 K HN 0.086 nan 8.250 nan 0.000 0.442 201 A N 0.699 123.550 122.820 0.052 0.000 1.970 201 A HA -0.041 4.278 4.320 -0.001 0.000 0.216 201 A C 2.280 180.031 177.584 0.278 0.000 1.170 201 A CA 0.767 52.870 52.037 0.110 0.000 0.645 201 A CB -0.316 18.726 19.000 0.069 0.000 0.816 201 A HN 0.055 nan 8.150 nan 0.000 0.447 202 V N 0.331 120.410 119.914 0.275 0.000 2.392 202 V HA -0.272 3.848 4.120 -0.001 0.000 0.249 202 V C 2.593 178.881 176.094 0.324 0.000 1.059 202 V CA 2.273 64.786 62.300 0.354 0.000 1.051 202 V CB -0.830 31.123 31.823 0.217 0.000 0.658 202 V HN 0.674 nan 8.190 nan 0.000 0.455 203 R N 0.188 120.801 120.500 0.188 0.000 2.152 203 R HA -0.156 4.183 4.340 -0.001 0.000 0.232 203 R C 2.278 178.627 176.300 0.081 0.000 1.117 203 R CA 1.367 57.545 56.100 0.129 0.000 0.981 203 R CB -0.383 29.961 30.300 0.072 0.000 0.870 203 R HN 0.506 nan 8.270 nan 0.000 0.451 204 A N 0.348 123.182 122.820 0.023 0.000 1.917 204 A HA -0.202 4.118 4.320 -0.001 0.000 0.219 204 A C 1.721 179.222 177.584 -0.139 0.000 1.182 204 A CA 1.516 53.429 52.037 -0.208 0.000 0.633 204 A CB -0.993 17.757 19.000 -0.416 0.000 0.819 204 A HN 0.599 nan 8.150 nan 0.000 0.448 205 W N -0.361 121.014 121.300 0.125 0.000 2.436 205 W HA -0.029 4.631 4.660 -0.000 0.000 0.284 205 W C 2.309 178.895 176.519 0.111 0.000 1.225 205 W CA 0.760 58.142 57.345 0.062 0.000 1.271 205 W CB 0.007 29.440 29.460 -0.046 0.000 1.114 205 W HN 0.372 nan 8.180 nan 0.000 0.559 206 E N 0.763 121.164 120.200 0.334 0.000 2.031 206 E HA -0.176 4.174 4.350 -0.001 0.000 0.193 206 E C 2.028 178.732 176.600 0.174 0.000 0.994 206 E CA 1.647 58.202 56.400 0.259 0.000 0.800 206 E CB -0.438 29.370 29.700 0.181 0.000 0.752 206 E HN 0.138 nan 8.360 nan 0.000 0.447 207 V N 1.294 121.253 119.914 0.075 0.000 2.343 207 V HA -0.225 3.895 4.120 -0.001 0.000 0.247 207 V C 2.353 178.401 176.094 -0.077 0.000 1.051 207 V CA 1.836 64.115 62.300 -0.035 0.000 1.036 207 V CB -0.782 30.954 31.823 -0.144 0.000 0.654 207 V HN 0.239 nan 8.190 nan 0.000 0.451 208 F N 2.274 122.097 119.950 -0.210 0.000 2.095 208 F HA -0.094 4.432 4.527 -0.001 0.000 0.298 208 F C 2.210 178.064 175.800 0.090 0.000 1.104 208 F CA 1.640 59.529 58.000 -0.184 0.000 1.232 208 F CB -1.005 37.891 39.000 -0.174 0.000 0.987 208 F HN 0.147 nan 8.300 nan 0.000 0.475 209 G N 0.152 109.088 108.800 0.226 0.000 2.469 209 G HA2 -0.280 3.679 3.960 -0.001 0.000 0.220 209 G HA3 -0.280 3.679 3.960 -0.001 0.000 0.220 209 G C 1.858 176.794 174.900 0.060 0.000 1.136 209 G CA 0.922 46.202 45.100 0.300 0.000 0.759 209 G HN 0.372 nan 8.290 nan 0.000 0.562 210 R N -0.445 120.084 120.500 0.047 0.000 2.075 210 R HA 0.076 4.416 4.340 -0.001 0.000 0.226 210 R C 2.675 178.994 176.300 0.031 0.000 1.114 210 R CA 0.811 56.936 56.100 0.043 0.000 0.972 210 R CB -0.462 29.877 30.300 0.066 0.000 0.869 210 R HN 0.278 nan 8.270 nan 0.000 0.437 211 V N 1.451 121.338 119.914 -0.046 0.000 2.287 211 V HA -0.238 3.882 4.120 -0.001 0.000 0.248 211 V C 2.165 178.248 176.094 -0.018 0.000 1.053 211 V CA 1.475 63.763 62.300 -0.020 0.000 1.027 211 V CB -0.419 31.188 31.823 -0.359 0.000 0.646 211 V HN 0.206 nan 8.190 nan 0.000 0.447 212 L N 0.209 121.315 121.223 -0.195 0.000 2.127 212 L HA -0.179 4.161 4.340 -0.001 0.000 0.211 212 L C 1.838 178.686 176.870 -0.036 0.000 1.089 212 L CA 1.844 56.583 54.840 -0.170 0.000 0.757 212 L CB -0.951 40.935 42.059 -0.289 0.000 0.899 212 L HN 0.339 nan 8.230 nan 0.000 0.434 213 D N -2.111 118.283 120.400 -0.010 0.000 2.371 213 D HA -0.067 4.573 4.640 -0.001 0.000 0.221 213 D C 1.799 178.121 176.300 0.038 0.000 0.986 213 D CA 0.634 54.641 54.000 0.012 0.000 0.899 213 D CB -0.111 40.697 40.800 0.014 0.000 0.902 213 D HN 0.392 nan 8.370 nan 0.000 0.530 214 C N 0.321 119.671 119.300 0.082 0.000 2.791 214 C HA 0.590 5.050 4.460 -0.001 0.000 0.270 214 C C 1.260 176.312 174.990 0.103 0.000 1.257 214 C CA -0.904 58.171 59.018 0.095 0.000 1.699 214 C CB -1.136 26.702 27.740 0.163 0.000 1.904 214 C HN 0.207 nan 8.230 nan 0.000 0.603 215 A N 2.510 125.385 122.820 0.091 0.000 2.279 215 A HA 0.534 4.854 4.320 -0.001 0.000 0.303 215 A C 0.176 177.795 177.584 0.059 0.000 1.108 215 A CA -0.443 51.652 52.037 0.096 0.000 0.830 215 A CB 0.354 19.407 19.000 0.087 0.000 1.106 215 A HN 0.603 nan 8.150 nan 0.000 0.493 216 N N 1.353 120.091 118.700 0.063 0.000 2.458 216 N HA 0.003 4.742 4.740 -0.001 0.000 0.258 216 N C -0.056 175.473 175.510 0.033 0.000 1.219 216 N CA -0.245 52.830 53.050 0.043 0.000 0.902 216 N CB 0.878 39.393 38.487 0.047 0.000 1.076 216 N HN 0.510 nan 8.380 nan 0.000 0.455 217 K N 0.707 121.119 120.400 0.021 0.000 2.366 217 K HA -0.086 4.234 4.320 -0.001 0.000 0.198 217 K C 0.522 177.131 176.600 0.015 0.000 1.044 217 K CA 0.759 57.054 56.287 0.014 0.000 0.973 217 K CB -0.175 32.329 32.500 0.007 0.000 0.767 217 K HN 0.737 nan 8.250 nan 0.000 0.475 218 D N -0.090 120.320 120.400 0.018 0.000 2.325 218 D HA 0.075 4.714 4.640 -0.001 0.000 0.225 218 D C 1.302 177.614 176.300 0.020 0.000 1.096 218 D CA 0.150 54.160 54.000 0.017 0.000 0.844 218 D CB 0.092 40.902 40.800 0.015 0.000 0.925 218 D HN -0.067 nan 8.370 nan 0.000 0.513 219 A N 1.235 124.070 122.820 0.026 0.000 1.948 219 A HA -0.078 4.241 4.320 -0.001 0.000 0.220 219 A C 2.422 180.018 177.584 0.020 0.000 1.177 219 A CA 2.116 54.169 52.037 0.028 0.000 0.636 219 A CB -0.891 18.134 19.000 0.041 0.000 0.815 219 A HN 0.395 nan 8.150 nan 0.000 0.449 220 A N -0.933 121.900 122.820 0.022 0.000 1.978 220 A HA 0.109 4.428 4.320 -0.001 0.000 0.220 220 A C 2.117 179.713 177.584 0.020 0.000 1.170 220 A CA 1.820 53.871 52.037 0.023 0.000 0.636 220 A CB -0.945 18.069 19.000 0.023 0.000 0.810 220 A HN 0.909 nan 8.150 nan 0.000 0.448 221 G N -1.231 107.579 108.800 0.016 0.000 3.284 221 G HA2 0.446 4.406 3.960 -0.001 0.000 0.236 221 G HA3 0.446 4.406 3.960 -0.001 0.000 0.236 221 G C 0.206 175.112 174.900 0.011 0.000 1.158 221 G CA -0.332 44.777 45.100 0.015 0.000 0.774 221 G HN 0.336 nan 8.290 nan 0.000 0.545 222 L N 1.903 123.130 121.223 0.007 0.000 2.309 222 L HA 0.420 4.760 4.340 -0.001 0.000 0.282 222 L C 0.815 177.681 176.870 -0.007 0.000 1.036 222 L CA -0.847 53.990 54.840 -0.005 0.000 0.806 222 L CB 1.811 43.868 42.059 -0.004 0.000 1.220 222 L HN 0.149 nan 8.230 nan 0.000 0.429 223 S N 1.609 117.293 115.700 -0.026 0.000 2.596 223 S HA 0.043 4.513 4.470 -0.001 0.000 0.260 223 S C 1.168 175.743 174.600 -0.041 0.000 1.336 223 S CA -0.678 57.505 58.200 -0.028 0.000 0.993 223 S CB 0.590 63.705 63.200 -0.142 0.000 0.923 223 S HN 0.882 nan 8.310 nan 0.000 0.567 224 W N 0.929 122.246 121.300 0.029 0.000 2.363 224 W HA -0.152 4.508 4.660 -0.001 0.000 0.296 224 W C 1.210 177.695 176.519 -0.055 0.000 1.212 224 W CA 1.136 58.481 57.345 -0.000 0.000 1.260 224 W CB -1.254 28.329 29.460 0.205 0.000 1.131 224 W HN 0.652 nan 8.180 nan 0.000 0.530 225 Q N 1.165 120.327 119.800 -1.062 0.000 2.084 225 Q HA -0.198 4.142 4.340 -0.001 0.000 0.202 225 Q C 2.432 178.150 176.000 -0.471 0.000 0.978 225 Q CA 2.501 57.581 55.803 -1.205 0.000 0.844 225 Q CB -0.777 27.032 28.738 -1.549 0.000 0.898 225 Q HN 0.460 nan 8.270 nan 0.000 0.426 226 Q N -0.334 119.290 119.800 -0.293 0.000 2.124 226 Q HA -0.110 4.229 4.340 -0.001 0.000 0.202 226 Q C 2.074 178.057 176.000 -0.027 0.000 0.977 226 Q CA 1.216 56.952 55.803 -0.110 0.000 0.850 226 Q CB -0.207 28.484 28.738 -0.079 0.000 0.901 226 Q HN 0.454 nan 8.270 nan 0.000 0.429 227 A N 0.197 123.014 122.820 -0.004 0.000 1.898 227 A HA -0.120 4.200 4.320 -0.001 0.000 0.216 227 A C 2.303 179.948 177.584 0.102 0.000 1.181 227 A CA 1.140 53.216 52.037 0.065 0.000 0.620 227 A CB -0.595 18.458 19.000 0.088 0.000 0.819 227 A HN 0.203 nan 8.150 nan 0.000 0.442 228 V N 0.782 120.755 119.914 0.098 0.000 2.295 228 V HA -0.266 3.853 4.120 -0.001 0.000 0.246 228 V C 2.163 178.327 176.094 0.117 0.000 1.049 228 V CA 2.326 64.697 62.300 0.119 0.000 1.024 228 V CB -0.905 30.998 31.823 0.133 0.000 0.648 228 V HN 0.490 nan 8.190 nan 0.000 0.447 229 D N -0.142 120.323 120.400 0.108 0.000 2.172 229 D HA -0.195 4.445 4.640 -0.001 0.000 0.196 229 D C 2.374 178.724 176.300 0.084 0.000 0.999 229 D CA 1.294 55.355 54.000 0.100 0.000 0.856 229 D CB -0.291 40.554 40.800 0.074 0.000 0.934 229 D HN 0.405 nan 8.370 nan 0.000 0.453 230 R N 0.076 120.628 120.500 0.087 0.000 2.081 230 R HA -0.078 4.262 4.340 -0.001 0.000 0.235 230 R C 2.369 178.743 176.300 0.123 0.000 1.131 230 R CA 0.699 56.856 56.100 0.095 0.000 0.960 230 R CB -0.289 30.068 30.300 0.095 0.000 0.856 230 R HN 0.119 nan 8.270 nan 0.000 0.436 231 V N 0.360 120.360 119.914 0.144 0.000 2.307 231 V HA -0.200 3.920 4.120 -0.001 0.000 0.245 231 V C 2.319 178.498 176.094 0.141 0.000 1.045 231 V CA 1.558 63.962 62.300 0.174 0.000 1.024 231 V CB -0.317 31.641 31.823 0.224 0.000 0.651 231 V HN 0.118 nan 8.190 nan 0.000 0.449 232 V N -0.265 119.712 119.914 0.104 0.000 2.469 232 V HA -0.320 3.800 4.120 -0.001 0.000 0.251 232 V C 2.301 178.430 176.094 0.058 0.000 1.064 232 V CA 1.986 64.328 62.300 0.069 0.000 1.066 232 V CB -0.792 31.049 31.823 0.030 0.000 0.667 232 V HN 0.615 nan 8.190 nan 0.000 0.461 233 Q N -0.453 119.388 119.800 0.069 0.000 2.432 233 Q HA 0.218 4.558 4.340 -0.001 0.000 0.205 233 Q C 1.765 177.812 176.000 0.077 0.000 0.945 233 Q CA 0.647 56.485 55.803 0.060 0.000 0.924 233 Q CB 0.329 29.103 28.738 0.060 0.000 1.016 233 Q HN 0.728 nan 8.270 nan 0.000 0.503 234 G N 1.295 110.165 108.800 0.116 0.000 2.148 234 G HA2 -0.326 3.634 3.960 -0.001 0.000 0.254 234 G HA3 -0.326 3.634 3.960 -0.001 0.000 0.254 234 G C 0.679 175.748 174.900 0.282 0.000 0.981 234 G CA 0.568 45.786 45.100 0.196 0.000 0.670 234 G HN 0.300 nan 8.290 nan 0.000 0.528 235 K N -0.081 120.426 120.400 0.178 0.000 2.487 235 K HA 0.479 4.798 4.320 -0.001 0.000 0.192 235 K C 1.047 177.713 176.600 0.110 0.000 1.027 235 K CA 0.916 57.284 56.287 0.134 0.000 1.054 235 K CB 0.315 32.868 32.500 0.090 0.000 0.824 235 K HN 0.798 nan 8.250 nan 0.000 0.510 236 A N -0.507 122.401 122.820 0.147 0.000 2.594 236 A HA 0.658 4.977 4.320 -0.001 0.000 0.291 236 A C -0.058 177.590 177.584 0.107 0.000 1.105 236 A CA -0.340 51.746 52.037 0.082 0.000 0.694 236 A CB 1.337 20.407 19.000 0.116 0.000 1.291 236 A HN 0.000 nan 8.150 nan 0.000 0.410 237 A N -0.171 122.566 122.820 -0.139 0.000 1.956 237 A HA 0.649 4.969 4.320 -0.001 0.000 0.212 237 A C 0.073 177.390 177.584 -0.446 0.000 1.188 237 A CA 0.956 52.755 52.037 -0.397 0.000 0.675 237 A CB -0.090 18.233 19.000 -1.129 0.000 0.845 237 A HN 0.792 nan 8.150 nan 0.000 0.455 238 F N -1.613 118.515 119.950 0.296 0.000 2.599 238 F HA 0.626 5.153 4.527 -0.001 0.000 0.311 238 F C -0.368 175.650 175.800 0.363 0.000 1.076 238 F CA -1.485 56.739 58.000 0.374 0.000 0.937 238 F CB 1.542 40.807 39.000 0.441 0.000 1.282 238 F HN 0.054 nan 8.300 nan 0.000 0.460 239 N N 0.891 119.950 118.700 0.597 0.000 2.369 239 N HA 0.507 5.247 4.740 -0.001 0.000 0.287 239 N C -2.101 173.692 175.510 0.471 0.000 1.067 239 N CA -0.404 52.931 53.050 0.476 0.000 0.888 239 N CB 1.450 40.184 38.487 0.412 0.000 1.616 239 N HN 0.427 nan 8.380 nan 0.000 0.482 240 I N 3.135 123.925 120.570 0.366 0.000 2.307 240 I HA 0.519 4.689 4.170 -0.001 0.000 0.289 240 I C -0.322 175.968 176.117 0.289 0.000 1.021 240 I CA -0.369 61.114 61.300 0.306 0.000 1.224 240 I CB 0.342 38.525 38.000 0.304 0.000 1.376 240 I HN 0.648 nan 8.210 nan 0.000 0.470 241 M N 4.730 124.490 119.600 0.267 0.000 2.534 241 M HA 0.609 5.089 4.480 -0.001 0.000 0.280 241 M C -0.392 175.803 176.300 -0.175 0.000 1.217 241 M CA -0.369 54.875 55.300 -0.093 0.000 0.893 241 M CB 1.959 34.534 32.600 -0.042 0.000 1.730 241 M HN 0.516 nan 8.290 nan 0.000 0.483 242 G N 0.885 109.095 108.800 -0.983 0.000 2.664 242 G HA2 0.305 4.265 3.960 -0.001 0.000 0.242 242 G HA3 0.305 4.265 3.960 -0.001 0.000 0.242 242 G C 0.010 174.062 174.900 -1.414 0.000 1.225 242 G CA 0.125 44.297 45.100 -1.545 0.000 0.849 242 G HN 0.901 nan 8.290 nan 0.000 0.581 243 D N -1.391 118.589 120.400 -0.700 0.000 2.336 243 D HA -0.084 4.555 4.640 -0.001 0.000 0.229 243 D C 1.651 177.815 176.300 -0.225 0.000 1.061 243 D CA 0.197 54.063 54.000 -0.223 0.000 0.875 243 D CB -0.496 40.362 40.800 0.096 0.000 0.904 243 D HN 0.722 nan 8.370 nan 0.000 0.525 244 W N 0.563 121.707 121.300 -0.260 0.000 2.387 244 W HA 0.114 4.774 4.660 -0.001 0.000 0.272 244 W C 2.005 178.363 176.519 -0.268 0.000 1.224 244 W CA 0.771 57.949 57.345 -0.277 0.000 1.210 244 W CB -0.803 28.318 29.460 -0.565 0.000 1.125 244 W HN 0.045 nan 8.180 nan 0.000 0.572 245 A N 1.771 124.210 122.820 -0.634 0.000 1.902 245 A HA 0.004 4.323 4.320 -0.001 0.000 0.217 245 A C 2.329 179.492 177.584 -0.702 0.000 1.181 245 A CA 2.743 54.461 52.037 -0.532 0.000 0.623 245 A CB -1.325 16.991 19.000 -1.140 0.000 0.818 245 A HN 0.434 nan 8.150 nan 0.000 0.443 246 A N -0.415 121.815 122.820 -0.984 0.000 1.877 246 A HA 0.093 4.413 4.320 -0.001 0.000 0.216 246 A C 2.452 179.883 177.584 -0.255 0.000 1.186 246 A CA 2.017 53.624 52.037 -0.717 0.000 0.620 246 A CB -1.489 17.095 19.000 -0.693 0.000 0.822 246 A HN 0.774 nan 8.150 nan 0.000 0.443 247 G N -1.544 107.209 108.800 -0.078 0.000 2.440 247 G HA2 -0.318 3.641 3.960 -0.001 0.000 0.218 247 G HA3 -0.318 3.641 3.960 -0.001 0.000 0.218 247 G C 1.555 176.507 174.900 0.087 0.000 1.154 247 G CA 1.404 46.540 45.100 0.059 0.000 0.767 247 G HN 0.598 nan 8.290 nan 0.000 0.552 248 Y N 1.047 121.357 120.300 0.016 0.000 2.114 248 Y HA -0.075 4.475 4.550 -0.001 0.000 0.284 248 Y C 2.878 178.716 175.900 -0.103 0.000 1.143 248 Y CA 1.907 60.021 58.100 0.023 0.000 1.135 248 Y CB -0.296 38.248 38.460 0.139 0.000 0.980 248 Y HN 0.165 nan 8.280 nan 0.000 0.499 249 M N -0.460 118.924 119.600 -0.359 0.000 2.213 249 M HA -0.166 4.314 4.480 -0.001 0.000 0.263 249 M C 1.927 178.071 176.300 -0.260 0.000 1.062 249 M CA 2.180 57.169 55.300 -0.518 0.000 1.105 249 M CB -0.438 31.622 32.600 -0.899 0.000 1.385 249 M HN 0.528 nan 8.290 nan 0.000 0.417 250 T N -4.055 110.432 114.554 -0.112 0.000 2.980 250 T HA 0.037 4.386 4.350 -0.001 0.000 0.239 250 T C 1.757 176.449 174.700 -0.013 0.000 1.011 250 T CA 1.178 63.299 62.100 0.034 0.000 1.171 250 T CB -0.641 68.306 68.868 0.132 0.000 0.873 250 T HN 0.132 nan 8.240 nan 0.000 0.431 251 T N 1.967 116.511 114.554 -0.016 0.000 2.777 251 T HA -0.035 4.314 4.350 -0.001 0.000 0.266 251 T C 2.095 176.771 174.700 -0.039 0.000 1.040 251 T CA 1.918 64.012 62.100 -0.011 0.000 1.141 251 T CB -0.656 68.222 68.868 0.017 0.000 0.868 251 T HN 0.478 nan 8.240 nan 0.000 0.444 252 T N 1.444 115.942 114.554 -0.095 0.000 2.925 252 T HA 0.279 4.629 4.350 -0.001 0.000 0.245 252 T C 1.815 176.395 174.700 -0.201 0.000 1.025 252 T CA 0.367 62.392 62.100 -0.126 0.000 1.149 252 T CB -0.114 68.698 68.868 -0.093 0.000 0.866 252 T HN 0.176 nan 8.240 nan 0.000 0.437 253 L N 0.580 121.604 121.223 -0.333 0.000 2.509 253 L HA 0.169 4.509 4.340 -0.001 0.000 0.222 253 L C 0.453 177.244 176.870 -0.131 0.000 1.123 253 L CA 0.222 54.898 54.840 -0.273 0.000 0.856 253 L CB -0.173 41.647 42.059 -0.399 0.000 0.985 253 L HN 0.151 nan 8.230 nan 0.000 0.456 254 K N 0.456 120.803 120.400 -0.088 0.000 3.069 254 K HA -0.163 4.156 4.320 -0.001 0.000 0.267 254 K C -0.176 176.438 176.600 0.024 0.000 1.082 254 K CA 0.739 57.014 56.287 -0.019 0.000 0.782 254 K CB -2.441 30.048 32.500 -0.019 0.000 1.230 254 K HN 0.335 nan 8.250 nan 0.000 0.488 255 L N 0.794 122.050 121.223 0.054 0.000 2.395 255 L HA 0.179 4.518 4.340 -0.001 0.000 0.269 255 L C 0.958 177.983 176.870 0.257 0.000 1.133 255 L CA -0.278 54.661 54.840 0.165 0.000 0.812 255 L CB 0.469 42.674 42.059 0.244 0.000 1.125 255 L HN -0.058 nan 8.230 nan 0.000 0.452 256 K N 3.367 123.873 120.400 0.177 0.000 2.276 256 K HA 0.290 4.610 4.320 -0.001 0.000 0.285 256 K C -2.352 174.209 176.600 -0.064 0.000 1.062 256 K CA -1.732 54.608 56.287 0.089 0.000 0.918 256 K CB 0.638 33.160 32.500 0.037 0.000 1.055 256 K HN 0.269 nan 8.250 nan 0.000 0.477 257 P HA -0.047 nan 4.420 nan 0.000 0.267 257 P C 0.732 177.920 177.300 -0.188 0.000 1.205 257 P CA 0.651 63.487 63.100 -0.441 0.000 0.765 257 P CB 1.026 32.748 31.700 0.037 0.000 0.828 258 G N 2.895 111.493 108.800 -0.338 0.000 2.358 258 G HA2 -0.308 3.652 3.960 -0.001 0.000 0.224 258 G HA3 -0.308 3.652 3.960 -0.001 0.000 0.224 258 G C 0.957 175.714 174.900 -0.239 0.000 1.073 258 G CA 0.683 45.594 45.100 -0.315 0.000 0.635 258 G HN 0.636 nan 8.290 nan 0.000 0.509 259 T N -2.856 111.599 114.554 -0.166 0.000 3.044 259 T HA 0.240 4.590 4.350 -0.001 0.000 0.237 259 T C 1.548 176.217 174.700 -0.052 0.000 1.001 259 T CA 1.510 63.557 62.100 -0.089 0.000 1.160 259 T CB 0.107 68.946 68.868 -0.048 0.000 0.889 259 T HN 0.062 nan 8.240 nan 0.000 0.442 260 D N 1.234 121.617 120.400 -0.027 0.000 2.289 260 D HA 0.251 4.890 4.640 -0.001 0.000 0.207 260 D C 0.243 176.676 176.300 0.222 0.000 0.966 260 D CA 0.519 54.574 54.000 0.091 0.000 0.868 260 D CB 0.143 41.038 40.800 0.159 0.000 0.943 260 D HN 0.631 nan 8.370 nan 0.000 0.514 261 F N -1.444 118.543 119.950 0.061 0.000 2.693 261 F HA 0.722 5.249 4.527 -0.000 0.000 0.309 261 F C -1.391 174.430 175.800 0.035 0.000 1.129 261 F CA -1.517 56.520 58.000 0.061 0.000 0.948 261 F CB 1.023 40.104 39.000 0.136 0.000 1.315 261 F HN -0.184 nan 8.300 nan 0.000 0.447 262 A N 0.912 123.680 122.820 -0.086 0.000 2.524 262 A HA 0.951 5.271 4.320 -0.001 0.000 0.286 262 A C -2.257 175.185 177.584 -0.238 0.000 1.203 262 A CA -0.561 51.176 52.037 -0.499 0.000 0.736 262 A CB 1.314 19.804 19.000 -0.851 0.000 1.322 262 A HN 1.458 nan 8.150 nan 0.000 0.424 263 W N -2.393 118.772 121.300 -0.225 0.000 3.213 263 W HA 0.825 5.484 4.660 -0.001 0.000 0.318 263 W C -0.638 175.884 176.519 0.005 0.000 1.248 263 W CA -0.444 56.799 57.345 -0.171 0.000 1.187 263 W CB 1.095 30.419 29.460 -0.227 0.000 1.403 263 W HN 1.371 nan 8.180 nan 0.000 0.556 264 A N 2.008 124.918 122.820 0.149 0.000 2.594 264 A HA 0.900 5.220 4.320 -0.001 0.000 0.291 264 A C -2.986 174.577 177.584 -0.035 0.000 1.105 264 A CA -1.928 50.161 52.037 0.087 0.000 0.694 264 A CB 1.089 20.136 19.000 0.078 0.000 1.291 264 A HN 0.407 nan 8.150 nan 0.000 0.410 265 P HA 0.143 nan 4.420 nan 0.000 0.267 265 P C -0.045 177.139 177.300 -0.193 0.000 1.201 265 P CA 0.297 63.321 63.100 -0.126 0.000 0.775 265 P CB 0.418 32.056 31.700 -0.103 0.000 0.854 266 S N 3.957 119.530 115.700 -0.213 0.000 2.558 266 S HA 0.042 4.512 4.470 -0.001 0.000 0.291 266 S C -2.050 172.279 174.600 -0.451 0.000 1.306 266 S CA -0.440 57.595 58.200 -0.275 0.000 1.056 266 S CB -0.892 62.229 63.200 -0.131 0.000 0.836 266 S HN 0.372 nan 8.310 nan 0.000 0.504 267 P HA 0.062 nan 4.420 nan 0.000 0.261 267 P C 0.882 177.676 177.300 -0.844 0.000 1.173 267 P CA 1.209 63.687 63.100 -1.037 0.000 0.760 267 P CB -0.059 30.530 31.700 -1.852 0.000 0.783 268 G N 2.417 110.940 108.800 -0.462 0.000 2.143 268 G HA2 -0.249 3.711 3.960 -0.001 0.000 0.249 268 G HA3 -0.249 3.711 3.960 -0.001 0.000 0.249 268 G C 0.540 175.351 174.900 -0.149 0.000 0.981 268 G CA 0.517 45.473 45.100 -0.240 0.000 0.665 268 G HN 0.731 nan 8.290 nan 0.000 0.528 269 T N -2.678 111.774 114.554 -0.171 0.000 3.170 269 T HA 0.464 4.813 4.350 -0.001 0.000 0.288 269 T C 0.534 175.178 174.700 -0.095 0.000 0.992 269 T CA 0.342 62.369 62.100 -0.123 0.000 0.909 269 T CB 0.561 69.344 68.868 -0.142 0.000 1.133 269 T HN 0.246 nan 8.240 nan 0.000 0.530 270 Q N 1.361 121.103 119.800 -0.097 0.000 2.286 270 Q HA 0.492 4.831 4.340 -0.001 0.000 0.290 270 Q C 1.496 177.480 176.000 -0.027 0.000 1.049 270 Q CA 1.792 57.558 55.803 -0.061 0.000 0.923 270 Q CB 0.089 28.788 28.738 -0.066 0.000 1.183 270 Q HN 0.628 nan 8.270 nan 0.000 0.383 271 G N 0.751 109.553 108.800 0.004 0.000 2.195 271 G HA2 -0.218 3.742 3.960 -0.001 0.000 0.246 271 G HA3 -0.218 3.742 3.960 -0.001 0.000 0.246 271 G C -0.207 174.722 174.900 0.049 0.000 0.984 271 G CA -0.038 45.077 45.100 0.026 0.000 0.633 271 G HN 0.504 nan 8.290 nan 0.000 0.525 272 V N 0.614 120.555 119.914 0.044 0.000 2.495 272 V HA 0.688 4.808 4.120 -0.001 0.000 0.298 272 V C -0.477 175.695 176.094 0.131 0.000 1.031 272 V CA -0.790 61.553 62.300 0.073 0.000 0.871 272 V CB 1.914 33.744 31.823 0.011 0.000 0.988 272 V HN 0.361 nan 8.190 nan 0.000 0.432 273 F N 5.657 125.635 119.950 0.046 0.000 2.347 273 F HA 0.579 5.106 4.527 -0.001 0.000 0.366 273 F C 0.145 176.002 175.800 0.095 0.000 1.107 273 F CA -0.719 57.338 58.000 0.096 0.000 1.058 273 F CB 1.262 40.383 39.000 0.201 0.000 1.236 273 F HN 0.526 nan 8.300 nan 0.000 0.456 274 M N 9.268 128.962 119.600 0.157 0.000 2.135 274 M HA 0.301 4.780 4.480 -0.001 0.000 0.345 274 M C -0.940 175.514 176.300 0.257 0.000 1.340 274 M CA -0.664 54.713 55.300 0.129 0.000 1.162 274 M CB 0.451 32.987 32.600 -0.106 0.000 1.570 274 M HN 0.743 nan 8.290 nan 0.000 0.454 275 M N 5.722 125.570 119.600 0.415 0.000 2.573 275 M HA 0.854 5.334 4.480 -0.001 0.000 0.309 275 M C -1.367 175.098 176.300 0.276 0.000 1.202 275 M CA -0.528 55.045 55.300 0.454 0.000 0.975 275 M CB 1.273 34.161 32.600 0.480 0.000 1.600 275 M HN 0.630 nan 8.290 nan 0.000 0.479 276 L N -1.765 119.608 121.223 0.249 0.000 2.491 276 L HA 0.984 5.324 4.340 -0.001 0.000 0.254 276 L C -0.760 176.224 176.870 0.191 0.000 1.048 276 L CA -0.754 54.203 54.840 0.196 0.000 0.855 276 L CB 1.900 44.066 42.059 0.179 0.000 1.466 276 L HN 0.870 nan 8.230 nan 0.000 0.409 277 S N -0.303 115.518 115.700 0.202 0.000 2.614 277 S HA 0.473 4.943 4.470 -0.001 0.000 0.275 277 S C -1.624 173.105 174.600 0.215 0.000 1.161 277 S CA -0.644 57.647 58.200 0.151 0.000 0.969 277 S CB 1.120 64.350 63.200 0.050 0.000 1.059 277 S HN 0.744 nan 8.310 nan 0.000 0.482 278 D N 3.103 123.615 120.400 0.186 0.000 2.351 278 D HA 0.449 5.089 4.640 -0.001 0.000 0.251 278 D C 0.120 176.400 176.300 -0.034 0.000 1.137 278 D CA 0.380 54.419 54.000 0.065 0.000 0.879 278 D CB 1.547 42.475 40.800 0.214 0.000 1.181 278 D HN 0.581 nan 8.370 nan 0.000 0.448 279 S N 1.001 116.579 115.700 -0.203 0.000 2.618 279 S HA 0.744 5.214 4.470 -0.001 0.000 0.277 279 S C -1.181 173.176 174.600 -0.404 0.000 1.138 279 S CA -0.896 57.208 58.200 -0.161 0.000 0.844 279 S CB 1.308 64.464 63.200 -0.074 0.000 1.127 279 S HN 0.231 nan 8.310 nan 0.000 0.474 280 F N 0.163 120.104 119.950 -0.014 0.000 2.540 280 F HA 0.780 5.307 4.527 -0.001 0.000 0.317 280 F C 0.859 176.636 175.800 -0.038 0.000 1.104 280 F CA -0.098 57.891 58.000 -0.018 0.000 0.913 280 F CB 2.499 41.594 39.000 0.157 0.000 1.170 280 F HN 1.057 nan 8.300 nan 0.000 0.450 281 G N 1.156 109.955 108.800 -0.002 0.000 3.075 281 G HA2 0.626 4.586 3.960 -0.001 0.000 0.253 281 G HA3 0.626 4.586 3.960 -0.001 0.000 0.253 281 G C -2.113 172.803 174.900 0.027 0.000 1.353 281 G CA -0.756 44.352 45.100 0.012 0.000 1.051 281 G HN 0.496 nan 8.290 nan 0.000 0.553 282 L N 1.255 122.522 121.223 0.073 0.000 2.366 282 L HA 0.500 4.839 4.340 -0.001 0.000 0.266 282 L C -2.370 174.556 176.870 0.094 0.000 1.010 282 L CA -2.157 52.736 54.840 0.089 0.000 0.879 282 L CB 1.563 43.699 42.059 0.128 0.000 1.228 282 L HN 0.127 nan 8.230 nan 0.000 0.439 283 P HA 0.063 nan 4.420 nan 0.000 0.265 283 P C -0.895 176.453 177.300 0.081 0.000 1.193 283 P CA 0.072 63.232 63.100 0.100 0.000 0.765 283 P CB 0.331 32.090 31.700 0.098 0.000 0.823 284 K N 1.835 122.286 120.400 0.086 0.000 2.382 284 K HA 0.317 4.637 4.320 -0.001 0.000 0.275 284 K C 1.313 177.931 176.600 0.030 0.000 1.009 284 K CA 0.579 56.907 56.287 0.068 0.000 0.970 284 K CB -0.233 32.315 32.500 0.079 0.000 0.934 284 K HN 0.808 nan 8.250 nan 0.000 0.479 285 G N 1.007 109.823 108.800 0.026 0.000 2.179 285 G HA2 -0.323 3.636 3.960 -0.001 0.000 0.260 285 G HA3 -0.323 3.636 3.960 -0.001 0.000 0.260 285 G C 0.273 175.174 174.900 0.001 0.000 0.977 285 G CA 0.028 45.133 45.100 0.008 0.000 0.641 285 G HN 0.880 nan 8.290 nan 0.000 0.533 286 A N 0.106 122.933 122.820 0.012 0.000 2.566 286 A HA 0.450 4.769 4.320 -0.001 0.000 0.245 286 A C 1.405 178.992 177.584 0.004 0.000 1.056 286 A CA 1.546 53.588 52.037 0.008 0.000 0.757 286 A CB 0.121 19.134 19.000 0.022 0.000 0.979 286 A HN 0.530 nan 8.150 nan 0.000 0.508 287 K N 1.400 121.797 120.400 -0.004 0.000 2.209 287 K HA -0.079 4.241 4.320 -0.001 0.000 0.204 287 K C -0.022 176.578 176.600 0.000 0.000 1.048 287 K CA 1.236 57.521 56.287 -0.004 0.000 0.940 287 K CB 0.026 32.521 32.500 -0.008 0.000 0.729 287 K HN 0.730 nan 8.250 nan 0.000 0.451 288 N N 0.718 119.417 118.700 -0.001 0.000 2.813 288 N HA 0.069 4.809 4.740 -0.001 0.000 0.282 288 N C 0.093 175.608 175.510 0.008 0.000 1.748 288 N CA -0.045 53.005 53.050 0.001 0.000 0.860 288 N CB 1.231 39.713 38.487 -0.008 0.000 1.204 288 N HN 0.100 nan 8.380 nan 0.000 0.490 289 R N 0.672 121.181 120.500 0.016 0.000 2.081 289 R HA -0.184 4.156 4.340 -0.001 0.000 0.235 289 R C 1.870 178.189 176.300 0.031 0.000 1.131 289 R CA 1.791 57.907 56.100 0.028 0.000 0.960 289 R CB 0.305 30.623 30.300 0.030 0.000 0.856 289 R HN 0.156 nan 8.270 nan 0.000 0.436 290 Q N 0.524 120.335 119.800 0.018 0.000 2.083 290 Q HA -0.079 4.260 4.340 -0.001 0.000 0.198 290 Q C 1.559 177.559 176.000 -0.000 0.000 0.969 290 Q CA 1.752 57.560 55.803 0.009 0.000 0.838 290 Q CB -0.123 28.611 28.738 -0.005 0.000 0.900 290 Q HN 0.334 nan 8.270 nan 0.000 0.436 291 N N 0.051 118.753 118.700 0.003 0.000 2.149 291 N HA -0.134 4.605 4.740 -0.001 0.000 0.188 291 N C 1.392 176.956 175.510 0.089 0.000 1.019 291 N CA 1.417 54.487 53.050 0.034 0.000 0.857 291 N CB -0.427 38.091 38.487 0.051 0.000 0.997 291 N HN 0.400 nan 8.380 nan 0.000 0.426 292 A N 1.062 123.917 122.820 0.057 0.000 1.898 292 A HA -0.012 4.308 4.320 -0.001 0.000 0.216 292 A C 2.334 180.023 177.584 0.174 0.000 1.181 292 A CA 0.715 52.807 52.037 0.091 0.000 0.620 292 A CB -0.603 18.432 19.000 0.058 0.000 0.819 292 A HN 0.191 nan 8.150 nan 0.000 0.442 293 I N 0.369 121.013 120.570 0.124 0.000 2.208 293 I HA -0.305 3.864 4.170 -0.001 0.000 0.245 293 I C 2.034 178.241 176.117 0.149 0.000 1.097 293 I CA 1.299 62.677 61.300 0.131 0.000 1.363 293 I CB -0.456 37.591 38.000 0.079 0.000 1.051 293 I HN 0.308 nan 8.210 nan 0.000 0.413 294 N N 0.165 118.933 118.700 0.114 0.000 2.223 294 N HA -0.230 4.510 4.740 -0.001 0.000 0.185 294 N C 1.493 177.217 175.510 0.356 0.000 1.016 294 N CA 1.125 54.245 53.050 0.117 0.000 0.863 294 N CB -0.402 37.917 38.487 -0.280 0.000 0.983 294 N HN 0.579 nan 8.380 nan 0.000 0.429 295 W N 1.966 123.394 121.300 0.213 0.000 2.358 295 W HA -0.081 4.578 4.660 -0.000 0.000 0.303 295 W C 1.470 178.034 176.519 0.075 0.000 1.208 295 W CA 0.684 58.086 57.345 0.095 0.000 1.274 295 W CB -0.302 29.017 29.460 -0.235 0.000 1.138 295 W HN 0.021 nan 8.180 nan 0.000 0.515 296 L N 0.714 122.018 121.223 0.136 0.000 2.042 296 L HA -0.249 4.090 4.340 -0.001 0.000 0.210 296 L C 2.802 179.795 176.870 0.206 0.000 1.076 296 L CA 1.609 56.514 54.840 0.107 0.000 0.749 296 L CB -0.922 41.294 42.059 0.262 0.000 0.893 296 L HN -0.063 nan 8.230 nan 0.000 0.432 297 R N -0.308 120.354 120.500 0.269 0.000 2.096 297 R HA -0.189 4.151 4.340 -0.001 0.000 0.235 297 R C 2.222 178.650 176.300 0.213 0.000 1.127 297 R CA 1.328 57.618 56.100 0.317 0.000 0.968 297 R CB -0.483 29.912 30.300 0.159 0.000 0.861 297 R HN 0.210 nan 8.270 nan 0.000 0.440 298 L N 1.002 122.269 121.223 0.072 0.000 2.027 298 L HA -0.125 4.215 4.340 -0.001 0.000 0.206 298 L C 2.238 179.003 176.870 -0.175 0.000 1.074 298 L CA 1.569 56.389 54.840 -0.032 0.000 0.745 298 L CB -0.492 41.560 42.059 -0.013 0.000 0.898 298 L HN 0.064 nan 8.230 nan 0.000 0.433 299 V N -2.149 117.524 119.914 -0.402 0.000 2.594 299 V HA -0.008 4.111 4.120 -0.001 0.000 0.253 299 V C 2.254 178.232 176.094 -0.192 0.000 1.069 299 V CA 1.545 63.615 62.300 -0.383 0.000 1.082 299 V CB -2.045 29.459 31.823 -0.532 0.000 0.680 299 V HN 0.465 nan 8.190 nan 0.000 0.469 300 G N 0.840 109.531 108.800 -0.182 0.000 2.744 300 G HA2 0.077 4.036 3.960 -0.001 0.000 0.211 300 G HA3 0.077 4.036 3.960 -0.001 0.000 0.211 300 G C 0.777 175.677 174.900 0.000 0.000 1.143 300 G CA 0.680 45.603 45.100 -0.295 0.000 0.788 300 G HN 0.843 nan 8.290 nan 0.000 0.534 301 S N -1.086 114.657 115.700 0.072 0.000 2.654 301 S HA 0.400 4.869 4.470 -0.001 0.000 0.283 301 S C 1.063 175.680 174.600 0.028 0.000 1.180 301 S CA -0.573 57.680 58.200 0.088 0.000 1.021 301 S CB 2.384 65.631 63.200 0.078 0.000 1.018 301 S HN 0.101 nan 8.310 nan 0.000 0.532 302 K N 0.581 120.996 120.400 0.024 0.000 2.097 302 K HA -0.115 4.204 4.320 -0.001 0.000 0.205 302 K C 2.026 178.637 176.600 0.017 0.000 1.050 302 K CA 1.344 57.642 56.287 0.020 0.000 0.938 302 K CB -0.253 32.256 32.500 0.016 0.000 0.718 302 K HN 0.856 nan 8.250 nan 0.000 0.442 303 E N -0.437 119.767 120.200 0.007 0.000 2.058 303 E HA -0.170 4.179 4.350 -0.001 0.000 0.194 303 E C 1.877 178.468 176.600 -0.015 0.000 0.997 303 E CA 1.440 57.838 56.400 -0.005 0.000 0.801 303 E CB -0.217 29.478 29.700 -0.009 0.000 0.746 303 E HN 0.475 nan 8.360 nan 0.000 0.450 304 G N 0.506 109.293 108.800 -0.023 0.000 2.433 304 G HA2 -0.298 3.661 3.960 -0.001 0.000 0.216 304 G HA3 -0.298 3.661 3.960 -0.001 0.000 0.216 304 G C 1.472 176.345 174.900 -0.045 0.000 1.186 304 G CA 0.826 45.895 45.100 -0.052 0.000 0.779 304 G HN 0.291 nan 8.290 nan 0.000 0.543 305 Q N -0.086 119.703 119.800 -0.018 0.000 2.167 305 Q HA -0.062 4.277 4.340 -0.001 0.000 0.202 305 Q C 1.693 177.721 176.000 0.048 0.000 0.970 305 Q CA 1.137 56.948 55.803 0.012 0.000 0.855 305 Q CB 0.021 28.784 28.738 0.041 0.000 0.911 305 Q HN 0.331 nan 8.270 nan 0.000 0.438 306 D N -0.557 119.868 120.400 0.042 0.000 2.349 306 D HA -0.010 4.630 4.640 -0.001 0.000 0.215 306 D C 1.309 177.556 176.300 -0.088 0.000 1.016 306 D CA 0.613 54.626 54.000 0.022 0.000 0.870 306 D CB 0.274 41.111 40.800 0.062 0.000 0.917 306 D HN 0.117 nan 8.370 nan 0.000 0.524 307 T N -0.540 113.977 114.554 -0.063 0.000 2.852 307 T HA -0.087 4.262 4.350 -0.001 0.000 0.256 307 T C 2.169 176.816 174.700 -0.089 0.000 1.038 307 T CA 1.393 63.447 62.100 -0.076 0.000 1.141 307 T CB -0.053 68.788 68.868 -0.045 0.000 0.869 307 T HN 0.201 nan 8.240 nan 0.000 0.439 308 S N 2.405 118.061 115.700 -0.073 0.000 2.357 308 S HA -0.051 4.418 4.470 -0.001 0.000 0.221 308 S C 1.946 176.491 174.600 -0.092 0.000 1.031 308 S CA 0.682 58.831 58.200 -0.084 0.000 0.982 308 S CB -0.526 62.620 63.200 -0.090 0.000 0.853 308 S HN 0.315 nan 8.310 nan 0.000 0.458 309 N N 2.922 121.590 118.700 -0.054 0.000 2.188 309 N HA 0.053 4.792 4.740 -0.001 0.000 0.184 309 N C -1.046 174.475 175.510 0.017 0.000 1.018 309 N CA 1.198 54.256 53.050 0.013 0.000 0.858 309 N CB -1.554 37.024 38.487 0.152 0.000 0.989 309 N HN 0.378 nan 8.380 nan 0.000 0.426 310 P HA -0.081 nan 4.420 nan 0.000 0.218 310 P C 1.606 178.864 177.300 -0.070 0.000 1.148 310 P CA 0.867 63.816 63.100 -0.252 0.000 0.822 310 P CB 0.003 31.417 31.700 -0.478 0.000 0.784 311 L N -1.152 120.030 121.223 -0.068 0.000 2.109 311 L HA -0.103 4.237 4.340 -0.001 0.000 0.207 311 L C 2.439 179.312 176.870 0.006 0.000 1.086 311 L CA 1.274 56.097 54.840 -0.029 0.000 0.760 311 L CB -0.570 41.461 42.059 -0.046 0.000 0.910 311 L HN -0.129 nan 8.230 nan 0.000 0.437 312 K N 0.107 120.504 120.400 -0.004 0.000 2.155 312 K HA -0.019 4.301 4.320 -0.001 0.000 0.203 312 K C 1.398 178.092 176.600 0.157 0.000 1.052 312 K CA 1.269 57.576 56.287 0.033 0.000 0.948 312 K CB -0.069 32.395 32.500 -0.061 0.000 0.728 312 K HN 0.254 nan 8.250 nan 0.000 0.448 313 G N -0.502 108.389 108.800 0.151 0.000 2.217 313 G HA2 -0.301 3.659 3.960 -0.001 0.000 0.246 313 G HA3 -0.301 3.659 3.960 -0.001 0.000 0.246 313 G C 0.236 175.288 174.900 0.253 0.000 0.990 313 G CA 0.545 45.768 45.100 0.206 0.000 0.627 313 G HN 0.565 nan 8.290 nan 0.000 0.522 314 S N 0.656 116.392 115.700 0.061 0.000 2.634 314 S HA 0.727 5.197 4.470 -0.001 0.000 0.261 314 S C 0.726 175.302 174.600 -0.040 0.000 1.271 314 S CA -0.117 57.924 58.200 -0.265 0.000 0.985 314 S CB 1.546 64.236 63.200 -0.849 0.000 0.968 314 S HN 1.431 nan 8.310 nan 0.000 0.568 315 I N -2.065 118.422 120.570 -0.138 0.000 2.947 315 I HA 0.813 4.983 4.170 -0.001 0.000 0.314 315 I C 0.203 176.214 176.117 -0.177 0.000 1.028 315 I CA -1.663 59.519 61.300 -0.196 0.000 1.077 315 I CB 1.156 38.959 38.000 -0.329 0.000 1.274 315 I HN 0.750 nan 8.210 nan 0.000 0.485 316 A N 2.325 125.063 122.820 -0.136 0.000 2.445 316 A HA 0.518 4.837 4.320 -0.001 0.000 0.242 316 A C 1.164 178.703 177.584 -0.074 0.000 1.075 316 A CA 0.296 52.309 52.037 -0.040 0.000 0.777 316 A CB 0.485 19.512 19.000 0.045 0.000 1.013 316 A HN 1.089 nan 8.150 nan 0.000 0.493 317 A N 2.469 125.297 122.820 0.013 0.000 1.929 317 A HA 0.034 4.354 4.320 -0.001 0.000 0.216 317 A C 1.403 179.199 177.584 0.354 0.000 1.176 317 A CA 0.540 52.650 52.037 0.120 0.000 0.628 317 A CB -0.233 18.790 19.000 0.039 0.000 0.816 317 A HN 0.819 nan 8.150 nan 0.000 0.444 318 R N -0.011 120.665 120.500 0.294 0.000 2.538 318 R HA 0.146 4.485 4.340 -0.001 0.000 0.282 318 R C 0.509 176.861 176.300 0.087 0.000 1.009 318 R CA -0.189 55.968 56.100 0.095 0.000 1.063 318 R CB 0.247 30.531 30.300 -0.028 0.000 0.945 318 R HN 0.413 nan 8.270 nan 0.000 0.414 319 L N 2.019 123.275 121.223 0.056 0.000 2.275 319 L HA -0.171 4.169 4.340 -0.001 0.000 0.215 319 L C 1.435 178.323 176.870 0.029 0.000 1.119 319 L CA 1.064 55.942 54.840 0.064 0.000 0.790 319 L CB -0.315 41.770 42.059 0.043 0.000 0.919 319 L HN 0.693 nan 8.230 nan 0.000 0.443 320 D N -1.517 118.885 120.400 0.004 0.000 2.336 320 D HA -0.030 4.610 4.640 -0.001 0.000 0.228 320 D C 0.843 177.156 176.300 0.022 0.000 1.120 320 D CA -0.082 53.922 54.000 0.006 0.000 0.839 320 D CB -0.109 40.687 40.800 -0.008 0.000 0.932 320 D HN -0.014 nan 8.370 nan 0.000 0.509 321 S N 0.346 116.064 115.700 0.031 0.000 2.560 321 S HA 0.017 4.487 4.470 -0.001 0.000 0.284 321 S C -0.213 174.428 174.600 0.069 0.000 1.327 321 S CA -0.483 57.752 58.200 0.058 0.000 1.055 321 S CB 0.540 63.755 63.200 0.024 0.000 0.868 321 S HN 0.228 nan 8.310 nan 0.000 0.506 322 D N 4.587 125.065 120.400 0.131 0.000 2.347 322 D HA 0.376 5.016 4.640 -0.001 0.000 0.235 322 D C -1.709 174.717 176.300 0.211 0.000 1.149 322 D CA -2.329 51.746 54.000 0.125 0.000 0.850 322 D CB 1.487 42.346 40.800 0.097 0.000 1.061 322 D HN 0.234 nan 8.370 nan 0.000 0.487 323 P HA -0.116 nan 4.420 nan 0.000 0.222 323 P C 1.206 178.640 177.300 0.223 0.000 1.147 323 P CA 0.807 63.999 63.100 0.154 0.000 0.790 323 P CB 0.079 31.810 31.700 0.052 0.000 0.780 324 S N -0.925 114.864 115.700 0.148 0.000 2.474 324 S HA -0.059 4.411 4.470 -0.001 0.000 0.235 324 S C 1.620 176.271 174.600 0.085 0.000 0.997 324 S CA 0.751 59.011 58.200 0.100 0.000 0.949 324 S CB -0.742 62.494 63.200 0.060 0.000 0.766 324 S HN 0.007 nan 8.310 nan 0.000 0.517 325 K N 0.513 120.975 120.400 0.104 0.000 2.487 325 K HA 0.250 4.569 4.320 -0.001 0.000 0.192 325 K C -0.643 175.786 176.600 -0.284 0.000 1.027 325 K CA 0.194 56.433 56.287 -0.081 0.000 1.054 325 K CB -0.293 32.119 32.500 -0.147 0.000 0.824 325 K HN 0.564 nan 8.250 nan 0.000 0.510 326 Y N 1.133 121.441 120.300 0.013 0.000 2.446 326 Y HA 0.131 4.680 4.550 -0.001 0.000 0.338 326 Y C 0.887 176.803 175.900 0.026 0.000 1.055 326 Y CA -1.648 56.462 58.100 0.016 0.000 1.101 326 Y CB 1.012 39.474 38.460 0.002 0.000 1.221 326 Y HN 0.033 nan 8.280 nan 0.000 0.460 327 N N 0.660 119.456 118.700 0.160 0.000 2.322 327 N HA 0.221 4.961 4.740 -0.001 0.000 0.270 327 N C 0.940 176.535 175.510 0.141 0.000 1.286 327 N CA 0.135 53.265 53.050 0.133 0.000 0.948 327 N CB 0.143 38.708 38.487 0.129 0.000 1.164 327 N HN 0.685 nan 8.380 nan 0.000 0.551 328 A N -1.163 121.745 122.820 0.147 0.000 1.940 328 A HA -0.191 4.128 4.320 -0.001 0.000 0.219 328 A C 2.031 179.688 177.584 0.122 0.000 1.176 328 A CA 1.469 53.618 52.037 0.186 0.000 0.631 328 A CB -1.409 17.752 19.000 0.268 0.000 0.814 328 A HN 0.742 nan 8.150 nan 0.000 0.446 329 Y N 0.620 120.845 120.300 -0.124 0.000 2.133 329 Y HA -0.008 4.542 4.550 -0.000 0.000 0.287 329 Y C 2.501 178.262 175.900 -0.232 0.000 1.134 329 Y CA 1.521 59.262 58.100 -0.599 0.000 1.133 329 Y CB -0.934 37.153 38.460 -0.621 0.000 0.987 329 Y HN 0.219 nan 8.280 nan 0.000 0.502 330 G N -0.225 108.489 108.800 -0.143 0.000 2.476 330 G HA2 -0.315 3.645 3.960 -0.001 0.000 0.218 330 G HA3 -0.315 3.645 3.960 -0.001 0.000 0.218 330 G C 1.464 176.239 174.900 -0.209 0.000 1.164 330 G CA 1.168 46.225 45.100 -0.072 0.000 0.768 330 G HN 0.539 nan 8.290 nan 0.000 0.560 331 Q N -0.091 119.656 119.800 -0.088 0.000 2.167 331 Q HA -0.047 4.293 4.340 -0.001 0.000 0.202 331 Q C 2.830 178.781 176.000 -0.082 0.000 0.970 331 Q CA 1.206 56.973 55.803 -0.060 0.000 0.855 331 Q CB -0.187 28.570 28.738 0.032 0.000 0.911 331 Q HN 0.502 nan 8.270 nan 0.000 0.438 332 S N 0.360 115.981 115.700 -0.132 0.000 2.356 332 S HA -0.148 4.321 4.470 -0.001 0.000 0.223 332 S C 2.013 176.526 174.600 -0.145 0.000 1.032 332 S CA 1.131 59.287 58.200 -0.073 0.000 1.005 332 S CB -0.168 63.070 63.200 0.063 0.000 0.867 332 S HN 0.459 nan 8.310 nan 0.000 0.449 333 A N 1.265 123.842 122.820 -0.404 0.000 1.933 333 A HA -0.001 4.318 4.320 -0.001 0.000 0.218 333 A C 2.240 179.863 177.584 0.065 0.000 1.175 333 A CA 1.558 53.490 52.037 -0.175 0.000 0.628 333 A CB -0.636 18.164 19.000 -0.333 0.000 0.814 333 A HN 0.624 nan 8.150 nan 0.000 0.444 334 M N -1.102 118.458 119.600 -0.066 0.000 2.080 334 M HA -0.183 4.296 4.480 -0.001 0.000 0.260 334 M C 2.441 178.794 176.300 0.087 0.000 1.068 334 M CA 1.624 56.919 55.300 -0.009 0.000 1.109 334 M CB -0.342 32.181 32.600 -0.128 0.000 1.342 334 M HN 0.368 nan 8.290 nan 0.000 0.405 335 R N 0.298 120.828 120.500 0.051 0.000 2.080 335 R HA -0.157 4.182 4.340 -0.001 0.000 0.236 335 R C 1.778 178.140 176.300 0.103 0.000 1.137 335 R CA 1.690 57.827 56.100 0.061 0.000 0.943 335 R CB -0.589 29.740 30.300 0.048 0.000 0.846 335 R HN 0.364 nan 8.270 nan 0.000 0.431 336 D N -0.170 120.331 120.400 0.168 0.000 2.144 336 D HA -0.227 4.412 4.640 -0.001 0.000 0.199 336 D C 1.444 177.928 176.300 0.308 0.000 0.984 336 D CA 0.729 54.882 54.000 0.255 0.000 0.834 336 D CB -0.424 40.576 40.800 0.334 0.000 0.955 336 D HN 0.397 nan 8.370 nan 0.000 0.465 337 W N 1.437 122.740 121.300 0.004 0.000 2.321 337 W HA -0.232 4.427 4.660 -0.000 0.000 0.306 337 W C 1.393 177.772 176.519 -0.234 0.000 1.217 337 W CA 0.721 57.827 57.345 -0.398 0.000 1.257 337 W CB 0.158 29.369 29.460 -0.415 0.000 1.145 337 W HN -0.075 nan 8.180 nan 0.000 0.509 338 R N 0.121 120.532 120.500 -0.148 0.000 2.200 338 R HA -0.054 4.286 4.340 -0.001 0.000 0.208 338 R C 2.272 178.468 176.300 -0.174 0.000 1.033 338 R CA 1.572 57.525 56.100 -0.246 0.000 1.000 338 R CB -0.990 29.242 30.300 -0.112 0.000 0.906 338 R HN 0.329 nan 8.270 nan 0.000 0.462 339 S N -0.735 114.916 115.700 -0.082 0.000 2.514 339 S HA 0.143 4.613 4.470 -0.001 0.000 0.223 339 S C 0.601 175.182 174.600 -0.030 0.000 1.046 339 S CA -0.495 57.678 58.200 -0.045 0.000 0.914 339 S CB 0.185 63.385 63.200 -0.000 0.000 0.807 339 S HN 0.031 nan 8.310 nan 0.000 0.497 340 N N 2.247 120.946 118.700 -0.002 0.000 2.445 340 N HA 0.446 5.186 4.740 -0.001 0.000 0.264 340 N C -0.294 175.216 175.510 0.001 0.000 1.227 340 N CA -0.512 52.565 53.050 0.044 0.000 0.963 340 N CB 0.327 38.916 38.487 0.170 0.000 1.188 340 N HN 0.263 nan 8.380 nan 0.000 0.491 341 R N 1.149 121.665 120.500 0.027 0.000 2.522 341 R HA 0.135 4.475 4.340 -0.001 0.000 0.284 341 R C -0.773 175.571 176.300 0.073 0.000 1.032 341 R CA 0.246 56.363 56.100 0.028 0.000 1.049 341 R CB -0.082 30.241 30.300 0.038 0.000 0.956 341 R HN 0.401 nan 8.270 nan 0.000 0.422 342 I N 6.583 127.184 120.570 0.051 0.000 2.354 342 I HA 0.306 4.476 4.170 -0.001 0.000 0.292 342 I C 0.031 176.243 176.117 0.159 0.000 0.989 342 I CA -0.691 60.679 61.300 0.117 0.000 1.188 342 I CB 1.014 39.017 38.000 0.006 0.000 1.342 342 I HN 0.586 nan 8.210 nan 0.000 0.457 343 V N 2.649 122.694 119.914 0.219 0.000 3.126 343 V HA 1.052 5.172 4.120 -0.001 0.000 0.314 343 V C -0.027 176.239 176.094 0.286 0.000 1.138 343 V CA -0.712 61.745 62.300 0.263 0.000 1.034 343 V CB 1.626 33.626 31.823 0.295 0.000 1.075 343 V HN 0.776 nan 8.190 nan 0.000 0.442 344 G N 0.212 109.217 108.800 0.342 0.000 2.441 344 G HA2 0.550 4.510 3.960 -0.001 0.000 0.334 344 G HA3 0.550 4.510 3.960 -0.001 0.000 0.334 344 G C -0.378 174.711 174.900 0.316 0.000 1.161 344 G CA -0.092 45.169 45.100 0.269 0.000 0.935 344 G HN 1.261 nan 8.290 nan 0.000 0.488 345 S N -0.003 115.811 115.700 0.190 0.000 2.565 345 S HA 0.156 4.626 4.470 -0.001 0.000 0.276 345 S C 1.295 175.930 174.600 0.057 0.000 1.326 345 S CA -0.615 57.685 58.200 0.167 0.000 1.045 345 S CB 1.108 64.419 63.200 0.185 0.000 0.918 345 S HN 0.691 nan 8.310 nan 0.000 0.505 346 L N 6.103 127.381 121.223 0.092 0.000 2.084 346 L HA 0.196 4.536 4.340 -0.001 0.000 0.202 346 L C 2.021 178.798 176.870 -0.154 0.000 1.074 346 L CA 1.603 56.321 54.840 -0.204 0.000 0.757 346 L CB -0.829 41.152 42.059 -0.130 0.000 0.918 346 L HN 0.603 nan 8.230 nan 0.000 0.444 347 V N 0.232 120.090 119.914 -0.094 0.000 2.626 347 V HA -0.172 3.948 4.120 -0.001 0.000 0.252 347 V C 1.369 177.137 176.094 -0.543 0.000 1.067 347 V CA 1.430 63.585 62.300 -0.242 0.000 1.081 347 V CB -1.049 30.687 31.823 -0.146 0.000 0.686 347 V HN 0.561 nan 8.190 nan 0.000 0.468 348 H N -0.630 118.381 119.070 -0.097 0.000 2.472 348 H HA 0.400 4.955 4.556 -0.001 0.000 0.287 348 H C 1.655 176.611 175.328 -0.619 0.000 1.112 348 H CA 0.672 56.457 56.048 -0.438 0.000 1.021 348 H CB 0.443 30.038 29.762 -0.278 0.000 1.635 348 H HN 0.419 nan 8.280 nan 0.000 0.559 349 G N 0.752 109.425 108.800 -0.212 0.000 2.176 349 G HA2 -0.369 3.590 3.960 -0.001 0.000 0.253 349 G HA3 -0.369 3.590 3.960 -0.001 0.000 0.253 349 G C 1.369 176.239 174.900 -0.050 0.000 0.979 349 G CA 0.517 45.573 45.100 -0.074 0.000 0.641 349 G HN 0.569 nan 8.290 nan 0.000 0.530 350 A N -0.282 122.496 122.820 -0.069 0.000 1.898 350 A HA 0.409 4.728 4.320 -0.001 0.000 0.214 350 A C 2.578 180.100 177.584 -0.104 0.000 1.183 350 A CA 3.155 55.175 52.037 -0.028 0.000 0.622 350 A CB -0.365 18.658 19.000 0.038 0.000 0.824 350 A HN 1.622 nan 8.150 nan 0.000 0.444 351 V N -5.082 114.676 119.914 -0.260 0.000 3.621 351 V HA 0.686 4.806 4.120 -0.001 0.000 0.263 351 V C 0.696 176.522 176.094 -0.446 0.000 1.272 351 V CA 0.440 62.492 62.300 -0.414 0.000 1.080 351 V CB -0.492 30.844 31.823 -0.812 0.000 0.816 351 V HN 0.729 nan 8.190 nan 0.000 0.451 352 A N 1.372 123.931 122.820 -0.434 0.000 2.475 352 A HA 0.905 5.225 4.320 -0.001 0.000 0.301 352 A C -3.101 174.403 177.584 -0.134 0.000 1.059 352 A CA -1.930 49.930 52.037 -0.295 0.000 0.710 352 A CB 1.419 20.147 19.000 -0.452 0.000 1.288 352 A HN 0.167 nan 8.150 nan 0.000 0.408 353 P HA 0.137 nan 4.420 nan 0.000 0.272 353 P C 0.261 177.554 177.300 -0.011 0.000 1.240 353 P CA 0.057 63.125 63.100 -0.052 0.000 0.791 353 P CB 0.693 32.362 31.700 -0.051 0.000 0.978 354 E N 0.522 120.684 120.200 -0.062 0.000 2.209 354 E HA -0.167 4.183 4.350 -0.001 0.000 0.196 354 E C 1.978 178.552 176.600 -0.045 0.000 0.993 354 E CA 1.756 58.117 56.400 -0.064 0.000 0.819 354 E CB -0.294 29.332 29.700 -0.124 0.000 0.745 354 E HN 0.549 nan 8.360 nan 0.000 0.477 355 S N 0.903 116.580 115.700 -0.038 0.000 2.365 355 S HA -0.232 4.237 4.470 -0.001 0.000 0.225 355 S C 1.896 176.514 174.600 0.030 0.000 1.039 355 S CA 1.107 59.296 58.200 -0.018 0.000 1.033 355 S CB -0.593 62.600 63.200 -0.011 0.000 0.887 355 S HN 0.332 nan 8.310 nan 0.000 0.447 356 F N 1.857 121.782 119.950 -0.042 0.000 2.118 356 F HA 0.207 4.734 4.527 -0.001 0.000 0.293 356 F C 2.486 178.285 175.800 -0.002 0.000 1.102 356 F CA 1.185 59.179 58.000 -0.010 0.000 1.247 356 F CB -0.351 38.661 39.000 0.021 0.000 1.017 356 F HN 0.081 nan 8.300 nan 0.000 0.475 357 M N 0.198 119.892 119.600 0.157 0.000 2.082 357 M HA -0.271 4.208 4.480 -0.001 0.000 0.258 357 M C 2.371 178.659 176.300 -0.020 0.000 1.069 357 M CA 2.281 57.615 55.300 0.056 0.000 1.102 357 M CB -0.774 31.831 32.600 0.009 0.000 1.336 357 M HN 0.367 nan 8.290 nan 0.000 0.404 358 S N -0.434 115.234 115.700 -0.054 0.000 2.423 358 S HA -0.145 4.325 4.470 -0.001 0.000 0.231 358 S C 1.700 176.245 174.600 -0.092 0.000 1.014 358 S CA 0.952 59.111 58.200 -0.069 0.000 0.965 358 S CB -0.401 62.753 63.200 -0.077 0.000 0.785 358 S HN 0.585 nan 8.310 nan 0.000 0.495 359 Q N -0.985 118.723 119.800 -0.153 0.000 2.402 359 Q HA 0.257 4.597 4.340 -0.001 0.000 0.206 359 Q C 1.343 177.195 176.000 -0.246 0.000 0.919 359 Q CA 0.105 55.786 55.803 -0.203 0.000 0.923 359 Q CB -0.154 28.439 28.738 -0.242 0.000 1.048 359 Q HN 0.605 nan 8.270 nan 0.000 0.515 360 F N 1.158 120.853 119.950 -0.424 0.000 2.216 360 F HA -0.072 4.454 4.527 -0.000 0.000 0.300 360 F C 2.019 177.707 175.800 -0.187 0.000 1.085 360 F CA 1.508 59.283 58.000 -0.375 0.000 1.326 360 F CB -0.340 38.468 39.000 -0.319 0.000 1.027 360 F HN 0.049 nan 8.300 nan 0.000 0.497 361 G N -1.182 107.567 108.800 -0.084 0.000 2.442 361 G HA2 -0.250 3.709 3.960 -0.001 0.000 0.219 361 G HA3 -0.250 3.709 3.960 -0.001 0.000 0.219 361 G C 1.682 176.496 174.900 -0.143 0.000 1.141 361 G CA 1.413 46.466 45.100 -0.078 0.000 0.763 361 G HN 0.365 nan 8.290 nan 0.000 0.554 362 T N 0.806 115.257 114.554 -0.172 0.000 2.777 362 T HA -0.083 4.267 4.350 -0.001 0.000 0.266 362 T C 2.572 177.136 174.700 -0.226 0.000 1.040 362 T CA 1.087 63.087 62.100 -0.167 0.000 1.141 362 T CB -0.243 68.532 68.868 -0.154 0.000 0.868 362 T HN 0.071 nan 8.240 nan 0.000 0.444 363 V N 1.676 121.377 119.914 -0.355 0.000 2.282 363 V HA -0.235 3.885 4.120 -0.001 0.000 0.249 363 V C 2.487 178.347 176.094 -0.390 0.000 1.057 363 V CA 2.059 64.084 62.300 -0.459 0.000 1.032 363 V CB -0.637 30.767 31.823 -0.699 0.000 0.645 363 V HN 0.400 nan 8.190 nan 0.000 0.447 364 M N 0.224 119.583 119.600 -0.401 0.000 2.117 364 M HA -0.165 4.314 4.480 -0.001 0.000 0.262 364 M C 1.985 178.306 176.300 0.035 0.000 1.065 364 M CA 1.804 57.037 55.300 -0.112 0.000 1.114 364 M CB -0.748 31.789 32.600 -0.105 0.000 1.361 364 M HN 0.366 nan 8.290 nan 0.000 0.408 365 E N -0.235 119.944 120.200 -0.036 0.000 2.097 365 E HA -0.238 4.111 4.350 -0.001 0.000 0.196 365 E C 1.841 178.427 176.600 -0.023 0.000 1.000 365 E CA 1.988 58.380 56.400 -0.014 0.000 0.804 365 E CB -0.618 29.057 29.700 -0.042 0.000 0.740 365 E HN 0.798 nan 8.360 nan 0.000 0.454 366 I N -1.781 118.750 120.570 -0.065 0.000 2.439 366 I HA -0.116 4.053 4.170 -0.001 0.000 0.251 366 I C 2.085 178.173 176.117 -0.049 0.000 1.139 366 I CA 1.044 62.297 61.300 -0.080 0.000 1.438 366 I CB -0.426 37.501 38.000 -0.121 0.000 1.085 366 I HN -0.051 nan 8.210 nan 0.000 0.427 367 F N 1.293 121.152 119.950 -0.153 0.000 2.134 367 F HA -0.093 4.434 4.527 -0.001 0.000 0.299 367 F C 2.154 177.975 175.800 0.036 0.000 1.097 367 F CA 1.545 59.505 58.000 -0.066 0.000 1.264 367 F CB -0.168 38.873 39.000 0.068 0.000 1.001 367 F HN -0.007 nan 8.300 nan 0.000 0.479 368 L N -0.058 121.195 121.223 0.050 0.000 2.083 368 L HA -0.203 4.136 4.340 -0.001 0.000 0.209 368 L C 2.325 179.115 176.870 -0.135 0.000 1.083 368 L CA 1.564 56.382 54.840 -0.036 0.000 0.752 368 L CB -1.205 40.890 42.059 0.060 0.000 0.899 368 L HN 0.271 nan 8.230 nan 0.000 0.433 369 Q N -1.144 118.588 119.800 -0.113 0.000 2.123 369 Q HA -0.067 4.272 4.340 -0.001 0.000 0.196 369 Q C 2.207 178.117 176.000 -0.150 0.000 0.958 369 Q CA 1.862 57.599 55.803 -0.111 0.000 0.841 369 Q CB -0.558 28.134 28.738 -0.076 0.000 0.915 369 Q HN 0.614 nan 8.270 nan 0.000 0.455 370 T N -1.849 112.597 114.554 -0.180 0.000 2.978 370 T HA 0.009 4.358 4.350 -0.001 0.000 0.262 370 T C 0.741 175.279 174.700 -0.271 0.000 1.063 370 T CA 0.128 62.120 62.100 -0.181 0.000 1.140 370 T CB 0.126 68.912 68.868 -0.137 0.000 0.886 370 T HN 0.101 nan 8.240 nan 0.000 0.470 371 R N 1.485 121.661 120.500 -0.540 0.000 3.741 371 R HA -0.129 4.211 4.340 -0.001 0.000 0.292 371 R C -0.492 175.598 176.300 -0.351 0.000 1.176 371 R CA 0.675 56.279 56.100 -0.826 0.000 0.794 371 R CB -2.939 27.083 30.300 -0.465 0.000 1.213 371 R HN 0.591 nan 8.270 nan 0.000 0.494 372 N N 0.874 119.489 118.700 -0.143 0.000 2.485 372 N HA 0.226 4.965 4.740 -0.001 0.000 0.243 372 N C -1.669 173.993 175.510 0.253 0.000 0.987 372 N CA -2.316 50.775 53.050 0.068 0.000 0.940 372 N CB 1.396 39.878 38.487 -0.007 0.000 1.122 372 N HN -0.163 nan 8.380 nan 0.000 0.509 373 P HA -0.147 nan 4.420 nan 0.000 0.216 373 P C 1.067 178.381 177.300 0.024 0.000 1.150 373 P CA 1.145 64.413 63.100 0.281 0.000 0.837 373 P CB 0.514 32.417 31.700 0.340 0.000 0.786 374 Q N -0.144 119.683 119.800 0.044 0.000 2.083 374 Q HA -0.033 4.306 4.340 -0.001 0.000 0.198 374 Q C 2.092 178.052 176.000 -0.066 0.000 0.969 374 Q CA 1.726 57.533 55.803 0.007 0.000 0.838 374 Q CB -1.247 27.508 28.738 0.028 0.000 0.900 374 Q HN 0.092 nan 8.270 nan 0.000 0.436 375 A N 0.310 123.083 122.820 -0.078 0.000 1.908 375 A HA -0.104 4.216 4.320 -0.001 0.000 0.218 375 A C 2.262 179.703 177.584 -0.237 0.000 1.181 375 A CA 1.959 53.924 52.037 -0.120 0.000 0.627 375 A CB -1.157 17.788 19.000 -0.093 0.000 0.818 375 A HN 0.504 nan 8.150 nan 0.000 0.445 376 A N -0.259 122.317 122.820 -0.408 0.000 1.873 376 A HA 0.221 4.541 4.320 -0.001 0.000 0.215 376 A C 2.530 179.658 177.584 -0.760 0.000 1.186 376 A CA 1.975 53.501 52.037 -0.852 0.000 0.616 376 A CB -1.085 16.888 19.000 -1.710 0.000 0.823 376 A HN 1.065 nan 8.150 nan 0.000 0.442 377 A N 0.570 123.044 122.820 -0.576 0.000 1.883 377 A HA -0.247 4.072 4.320 -0.001 0.000 0.217 377 A C 1.916 179.502 177.584 0.005 0.000 1.186 377 A CA 2.045 54.050 52.037 -0.055 0.000 0.624 377 A CB -0.741 18.329 19.000 0.116 0.000 0.822 377 A HN 0.543 nan 8.150 nan 0.000 0.444 378 N N 0.400 119.063 118.700 -0.060 0.000 2.120 378 N HA -0.099 4.640 4.740 -0.001 0.000 0.188 378 N C 1.840 177.309 175.510 -0.068 0.000 1.024 378 N CA 1.633 54.663 53.050 -0.034 0.000 0.852 378 N CB -0.650 37.811 38.487 -0.043 0.000 1.003 378 N HN 0.489 nan 8.380 nan 0.000 0.424 379 A N 0.812 123.545 122.820 -0.145 0.000 1.902 379 A HA 0.045 4.364 4.320 -0.001 0.000 0.217 379 A C 2.340 179.818 177.584 -0.176 0.000 1.181 379 A CA 1.898 53.832 52.037 -0.172 0.000 0.623 379 A CB -0.837 18.019 19.000 -0.241 0.000 0.818 379 A HN 0.315 nan 8.150 nan 0.000 0.443 380 A N -1.084 121.624 122.820 -0.187 0.000 1.898 380 A HA -0.167 4.153 4.320 -0.001 0.000 0.216 380 A C 2.147 179.593 177.584 -0.231 0.000 1.181 380 A CA 2.047 53.930 52.037 -0.257 0.000 0.620 380 A CB -0.483 18.342 19.000 -0.292 0.000 0.819 380 A HN 0.515 nan 8.150 nan 0.000 0.442 381 Q N -0.119 119.656 119.800 -0.042 0.000 2.124 381 Q HA -0.010 4.330 4.340 -0.001 0.000 0.202 381 Q C 2.030 178.067 176.000 0.060 0.000 0.977 381 Q CA 1.998 57.865 55.803 0.107 0.000 0.850 381 Q CB -0.596 28.241 28.738 0.166 0.000 0.901 381 Q HN 0.560 nan 8.270 nan 0.000 0.429 382 A N 0.239 123.062 122.820 0.005 0.000 1.933 382 A HA -0.135 4.185 4.320 -0.001 0.000 0.218 382 A C 1.933 179.517 177.584 0.001 0.000 1.175 382 A CA 1.405 53.440 52.037 -0.004 0.000 0.628 382 A CB -0.610 18.369 19.000 -0.035 0.000 0.814 382 A HN 0.441 nan 8.150 nan 0.000 0.444 383 I N -0.087 120.469 120.570 -0.024 0.000 2.202 383 I HA -0.222 3.948 4.170 -0.001 0.000 0.242 383 I C 2.966 179.165 176.117 0.137 0.000 1.091 383 I CA 1.450 62.738 61.300 -0.020 0.000 1.368 383 I CB -1.600 36.283 38.000 -0.193 0.000 1.058 383 I HN 0.366 nan 8.210 nan 0.000 0.410 384 A N 0.803 123.770 122.820 0.244 0.000 1.908 384 A HA -0.230 4.089 4.320 -0.001 0.000 0.218 384 A C 1.989 179.663 177.584 0.151 0.000 1.181 384 A CA 2.038 54.244 52.037 0.282 0.000 0.627 384 A CB -0.652 18.512 19.000 0.272 0.000 0.818 384 A HN 0.360 nan 8.150 nan 0.000 0.445 385 D N -0.407 120.057 120.400 0.107 0.000 2.123 385 D HA -0.165 4.475 4.640 -0.001 0.000 0.196 385 D C 2.190 178.519 176.300 0.049 0.000 0.992 385 D CA 1.636 55.675 54.000 0.066 0.000 0.833 385 D CB -0.450 40.379 40.800 0.048 0.000 0.954 385 D HN 0.651 nan 8.370 nan 0.000 0.455 386 Q N -0.005 119.822 119.800 0.044 0.000 2.119 386 Q HA -0.074 4.266 4.340 -0.001 0.000 0.201 386 Q C 2.267 178.286 176.000 0.031 0.000 0.972 386 Q CA 1.094 56.912 55.803 0.025 0.000 0.847 386 Q CB 0.163 28.904 28.738 0.005 0.000 0.903 386 Q HN 0.340 nan 8.270 nan 0.000 0.433 387 V N -3.572 116.379 119.914 0.061 0.000 3.541 387 V HA 0.349 4.468 4.120 -0.001 0.000 0.267 387 V C 1.023 177.148 176.094 0.051 0.000 1.213 387 V CA 0.644 62.980 62.300 0.060 0.000 1.149 387 V CB -0.389 31.498 31.823 0.107 0.000 0.822 387 V HN 0.368 nan 8.190 nan 0.000 0.462 388 G N 0.993 109.825 108.800 0.053 0.000 2.272 388 G HA2 -0.246 3.713 3.960 -0.001 0.000 0.280 388 G HA3 -0.246 3.713 3.960 -0.001 0.000 0.280 388 G C -0.258 174.665 174.900 0.039 0.000 1.067 388 G CA 0.304 45.428 45.100 0.039 0.000 0.902 388 G HN 0.880 nan 8.290 nan 0.000 0.500 389 L N 0.062 121.320 121.223 0.058 0.000 2.667 389 L HA 0.413 4.753 4.340 -0.001 0.000 0.278 389 L C 1.586 178.464 176.870 0.013 0.000 1.217 389 L CA 2.276 57.137 54.840 0.035 0.000 0.935 389 L CB 0.149 42.222 42.059 0.024 0.000 1.193 389 L HN 1.612 nan 8.230 nan 0.000 0.493 390 G N 3.752 112.557 108.800 0.008 0.000 2.253 390 G HA2 -0.276 3.684 3.960 -0.001 0.000 0.209 390 G HA3 -0.276 3.684 3.960 -0.001 0.000 0.209 390 G C 1.181 176.088 174.900 0.013 0.000 0.997 390 G CA 0.376 45.480 45.100 0.005 0.000 0.640 390 G HN 0.803 nan 8.290 nan 0.000 0.496 391 R N 0.656 121.164 120.500 0.015 0.000 2.092 391 R HA 0.268 4.608 4.340 -0.001 0.000 0.231 391 R C 1.491 177.812 176.300 0.035 0.000 1.119 391 R CA 1.035 57.148 56.100 0.022 0.000 0.970 391 R CB -0.487 29.824 30.300 0.018 0.000 0.864 391 R HN 0.446 nan 8.270 nan 0.000 0.440 392 L N 0.000 121.236 121.223 0.021 0.000 2.949 392 L HA 0.000 4.340 4.340 -0.001 0.000 0.249 392 L CA 0.000 54.859 54.840 0.032 0.000 0.813 392 L CB 0.000 42.018 42.059 -0.069 0.000 0.961 392 L HN 0.000 nan 8.230 nan 0.000 0.502