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 2z71_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSLSIRTTD DKSLFARTMD FTMEPDSKVI IVPRNYGIRL LEKENVVINN DATA SEQUENCE SYAFVGMGST DITSPVLYDG VNEKGLMGAM LYYATFATYA DEPKKGTRGI DATA SEQUENCE NPVYVISQVL GNCVTVDDVI EKLTSYTLLN EANIILGFAP PLHYTFTDAS DATA SEQUENCE GESIVIEPDK TGITIHRKTI GVMTNSPGYE WHQTNLRAYI GVTPNPPQDI DATA SEQUENCE MMGDLDLTPF GQGAGGLGLP GDFTPSARFL RVAYWKKYTE KAKNETEGVT DATA SEQUENCE NLFHILSSVN IPKGVVLTNE GKTDYTIYTS AMCAQSKNYY FKLYDNSRIS DATA SEQUENCE AVSLMAENLN SQDLITFEWD RKQDIKQLNQ 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 1 G C 0.000 174.922 174.900 0.036 0.000 0.946 1 G CA 0.000 45.104 45.100 0.007 0.000 0.502 2 S N -0.839 114.862 115.700 0.001 0.000 2.536 2 S HA 0.866 5.336 4.470 0.000 0.000 0.271 2 S C -0.411 174.151 174.600 -0.064 0.000 1.134 2 S CA -0.230 57.965 58.200 -0.008 0.000 0.897 2 S CB 1.692 64.886 63.200 -0.011 0.000 1.094 2 S HN 1.776 nan 8.310 nan 0.000 0.473 3 S N 1.322 116.971 115.700 -0.086 0.000 2.627 3 S HA 0.951 5.421 4.470 0.000 0.000 0.283 3 S C -1.065 173.422 174.600 -0.188 0.000 1.127 3 S CA -1.014 57.071 58.200 -0.190 0.000 0.863 3 S CB 1.501 64.641 63.200 -0.100 0.000 1.121 3 S HN 1.530 nan 8.310 nan 0.000 0.479 4 L N -1.459 119.585 121.223 -0.299 0.000 2.724 4 L HA 0.843 5.183 4.340 0.000 0.000 0.258 4 L C -1.021 175.807 176.870 -0.071 0.000 0.967 4 L CA -0.883 53.878 54.840 -0.132 0.000 0.891 4 L CB 1.613 43.590 42.059 -0.138 0.000 1.456 4 L HN 0.908 nan 8.230 nan 0.000 0.416 5 S N 1.501 117.253 115.700 0.087 0.000 2.549 5 S HA 0.910 5.380 4.470 0.000 0.000 0.297 5 S C -0.367 174.252 174.600 0.032 0.000 1.115 5 S CA -0.511 57.769 58.200 0.133 0.000 1.059 5 S CB 1.629 64.954 63.200 0.208 0.000 1.046 5 S HN 0.989 nan 8.310 nan 0.000 0.506 6 I N -1.086 119.493 120.570 0.016 0.000 3.108 6 I HA 0.736 4.906 4.170 0.000 0.000 0.312 6 I C -0.546 175.574 176.117 0.005 0.000 1.095 6 I CA -1.247 60.050 61.300 -0.005 0.000 1.000 6 I CB 1.739 39.720 38.000 -0.032 0.000 1.229 6 I HN 0.489 nan 8.210 nan 0.000 0.454 7 R N 2.055 122.554 120.500 -0.002 0.000 2.337 7 R HA 0.450 4.790 4.340 0.000 0.000 0.319 7 R C -0.876 175.421 176.300 -0.005 0.000 0.954 7 R CA -0.562 55.539 56.100 0.002 0.000 0.840 7 R CB 1.557 31.859 30.300 0.004 0.000 1.164 7 R HN 0.915 nan 8.270 nan 0.000 0.472 8 T N 0.994 115.545 114.554 -0.006 0.000 2.855 8 T HA -0.061 4.289 4.350 0.000 0.000 0.314 8 T C 1.535 176.233 174.700 -0.004 0.000 1.077 8 T CA 0.627 62.721 62.100 -0.010 0.000 1.095 8 T CB 0.838 69.701 68.868 -0.009 0.000 0.987 8 T HN 0.602 nan 8.240 nan 0.000 0.546 9 T N 0.006 114.557 114.554 -0.004 0.000 3.113 9 T HA -0.021 4.329 4.350 0.000 0.000 0.256 9 T C 0.766 175.467 174.700 0.002 0.000 1.131 9 T CA 0.565 62.664 62.100 -0.001 0.000 1.074 9 T CB -0.230 68.637 68.868 -0.001 0.000 0.944 9 T HN 0.656 nan 8.240 nan 0.000 0.516 10 D N 0.931 121.332 120.400 0.002 0.000 2.894 10 D HA 0.155 4.795 4.640 0.000 0.000 0.248 10 D C -0.209 176.095 176.300 0.007 0.000 1.291 10 D CA -0.501 53.502 54.000 0.005 0.000 0.840 10 D CB -0.726 40.077 40.800 0.005 0.000 1.044 10 D HN 0.339 nan 8.370 nan 0.000 0.484 11 D N -0.217 120.188 120.400 0.007 0.000 2.800 11 D HA -0.189 4.451 4.640 0.000 0.000 0.232 11 D C -0.490 175.818 176.300 0.013 0.000 1.137 11 D CA 0.697 54.703 54.000 0.009 0.000 0.718 11 D CB -1.193 39.612 40.800 0.009 0.000 1.084 11 D HN 0.454 nan 8.370 nan 0.000 0.432 12 K N 0.273 120.681 120.400 0.013 0.000 2.463 12 K HA 0.422 4.742 4.320 0.000 0.000 0.255 12 K C -0.744 175.870 176.600 0.022 0.000 0.942 12 K CA -0.369 55.930 56.287 0.020 0.000 0.814 12 K CB 1.784 34.296 32.500 0.020 0.000 1.122 12 K HN -0.140 nan 8.250 nan 0.000 0.425 13 S N 3.210 118.931 115.700 0.034 0.000 2.462 13 S HA 0.536 5.006 4.470 0.000 0.000 0.294 13 S C -0.820 173.820 174.600 0.067 0.000 1.144 13 S CA -0.743 57.483 58.200 0.044 0.000 1.088 13 S CB 0.507 63.734 63.200 0.046 0.000 1.009 13 S HN 0.300 nan 8.310 nan 0.000 0.484 14 L N 3.031 124.292 121.223 0.064 0.000 2.370 14 L HA 0.694 5.035 4.340 0.000 0.000 0.266 14 L C -0.822 176.137 176.870 0.149 0.000 1.002 14 L CA -0.549 54.341 54.840 0.083 0.000 0.818 14 L CB 1.389 43.440 42.059 -0.013 0.000 1.325 14 L HN 0.694 nan 8.230 nan 0.000 0.418 15 F N 1.829 121.778 119.950 -0.001 0.000 2.547 15 F HA 0.876 5.403 4.527 0.000 0.000 0.316 15 F C -0.770 175.031 175.800 0.002 0.000 1.121 15 F CA -0.492 57.512 58.000 0.007 0.000 0.911 15 F CB 1.483 40.511 39.000 0.048 0.000 1.179 15 F HN 0.552 nan 8.300 nan 0.000 0.443 16 A N 5.284 127.664 122.820 -0.733 0.000 2.401 16 A HA 0.912 5.232 4.320 0.000 0.000 0.310 16 A C -1.352 175.755 177.584 -0.794 0.000 1.075 16 A CA -0.965 50.715 52.037 -0.596 0.000 0.746 16 A CB 1.591 20.372 19.000 -0.365 0.000 1.277 16 A HN 0.947 nan 8.150 nan 0.000 0.425 17 R N 0.033 120.314 120.500 -0.365 0.000 2.564 17 R HA 0.629 4.969 4.340 0.000 0.000 0.284 17 R C -1.169 175.075 176.300 -0.095 0.000 1.031 17 R CA -0.088 55.877 56.100 -0.224 0.000 0.904 17 R CB 1.054 31.289 30.300 -0.109 0.000 1.199 17 R HN 0.411 nan 8.270 nan 0.000 0.443 18 T N 4.686 119.175 114.554 -0.109 0.000 2.794 18 T HA 0.256 4.606 4.350 0.000 0.000 0.296 18 T C -0.246 174.317 174.700 -0.229 0.000 0.949 18 T CA -0.208 61.803 62.100 -0.148 0.000 1.101 18 T CB 0.290 69.106 68.868 -0.086 0.000 0.905 18 T HN 0.406 nan 8.240 nan 0.000 0.516 19 M N 4.246 123.573 119.600 -0.454 0.000 2.080 19 M HA 0.257 4.737 4.480 0.000 0.000 0.350 19 M C -0.782 175.360 176.300 -0.263 0.000 1.173 19 M CA -0.435 54.607 55.300 -0.429 0.000 1.052 19 M CB 0.870 32.975 32.600 -0.825 0.000 1.577 19 M HN 0.504 nan 8.290 nan 0.000 0.455 20 D N 4.840 125.155 120.400 -0.141 0.000 2.414 20 D HA 0.460 5.100 4.640 0.000 0.000 0.232 20 D C -1.188 175.059 176.300 -0.087 0.000 1.070 20 D CA 0.114 54.029 54.000 -0.143 0.000 0.839 20 D CB 1.467 42.181 40.800 -0.143 0.000 1.079 20 D HN 0.353 nan 8.370 nan 0.000 0.521 21 F N -0.151 119.557 119.950 -0.405 0.000 2.675 21 F HA 0.248 4.776 4.527 0.000 0.000 0.324 21 F C 0.821 176.336 175.800 -0.476 0.000 1.106 21 F CA -0.776 56.985 58.000 -0.398 0.000 0.970 21 F CB 2.269 41.081 39.000 -0.314 0.000 1.385 21 F HN 0.002 nan 8.300 nan 0.000 0.489 22 T N 4.232 118.521 114.554 -0.441 0.000 3.218 22 T HA 0.409 4.760 4.350 0.000 0.000 0.241 22 T C -0.677 174.004 174.700 -0.032 0.000 0.929 22 T CA -0.044 61.887 62.100 -0.282 0.000 0.979 22 T CB -0.949 67.699 68.868 -0.366 0.000 1.129 22 T HN 0.601 nan 8.240 nan 0.000 0.559 23 M N 0.986 120.546 119.600 -0.067 0.000 4.040 23 M HA -0.078 4.402 4.480 0.000 0.000 0.157 23 M C -2.427 173.960 176.300 0.145 0.000 1.530 23 M CA 0.111 55.473 55.300 0.104 0.000 1.096 23 M CB -0.812 31.877 32.600 0.148 0.000 1.346 23 M HN 0.310 nan 8.290 nan 0.000 0.196 24 E N 6.964 127.243 120.200 0.132 0.000 2.149 24 E HA 0.638 4.989 4.350 0.000 0.000 0.255 24 E C -2.289 174.401 176.600 0.150 0.000 0.888 24 E CA -1.482 54.994 56.400 0.128 0.000 0.742 24 E CB 1.451 31.284 29.700 0.222 0.000 1.164 24 E HN 0.487 nan 8.360 nan 0.000 0.422 25 P HA 0.292 nan 4.420 nan 0.000 0.282 25 P C -0.692 176.566 177.300 -0.069 0.000 1.249 25 P CA -0.226 62.890 63.100 0.025 0.000 0.806 25 P CB 0.799 32.505 31.700 0.010 0.000 0.984 26 D N -0.220 120.095 120.400 -0.142 0.000 5.377 26 D HA -0.058 4.582 4.640 0.000 0.000 0.315 26 D C -0.929 175.029 176.300 -0.571 0.000 2.498 26 D CA 1.562 55.382 54.000 -0.299 0.000 1.245 26 D CB -1.131 39.554 40.800 -0.191 0.000 1.150 26 D HN 0.558 nan 8.370 nan 0.000 1.307 27 S N -0.709 114.635 115.700 -0.593 0.000 3.026 27 S HA 0.152 4.622 4.470 0.000 0.000 0.867 27 S C -0.900 173.050 174.600 -1.083 0.000 0.627 27 S CA 0.246 58.033 58.200 -0.689 0.000 1.547 27 S CB -0.473 62.366 63.200 -0.601 0.000 1.065 27 S HN 0.723 nan 8.310 nan 0.000 0.794 28 K N 1.039 121.075 120.400 -0.606 0.000 2.303 28 K HA 0.892 5.212 4.320 0.000 0.000 0.233 28 K C -0.431 176.013 176.600 -0.259 0.000 1.046 28 K CA -0.949 55.059 56.287 -0.465 0.000 0.895 28 K CB 0.519 32.846 32.500 -0.289 0.000 1.220 28 K HN 0.185 nan 8.250 nan 0.000 0.470 29 V N 1.772 121.638 119.914 -0.080 0.000 2.406 29 V HA 0.326 4.446 4.120 0.000 0.000 0.272 29 V C -0.514 175.559 176.094 -0.035 0.000 1.043 29 V CA -0.469 61.803 62.300 -0.047 0.000 0.915 29 V CB 0.223 32.127 31.823 0.134 0.000 0.988 29 V HN 0.545 nan 8.190 nan 0.000 0.466 30 I N 6.640 127.105 120.570 -0.175 0.000 2.355 30 I HA 0.430 4.600 4.170 0.000 0.000 0.288 30 I C -0.157 175.813 176.117 -0.246 0.000 0.999 30 I CA -0.367 60.795 61.300 -0.231 0.000 1.163 30 I CB 1.585 39.422 38.000 -0.272 0.000 1.316 30 I HN 0.396 nan 8.210 nan 0.000 0.454 31 I N 7.030 127.469 120.570 -0.218 0.000 2.363 31 I HA 0.131 4.301 4.170 0.000 0.000 0.292 31 I C 0.079 175.954 176.117 -0.403 0.000 1.075 31 I CA -0.304 60.837 61.300 -0.265 0.000 1.333 31 I CB 1.201 39.122 38.000 -0.131 0.000 1.415 31 I HN 0.329 nan 8.210 nan 0.000 0.502 32 V N 9.900 129.426 119.914 -0.647 0.000 2.370 32 V HA 0.531 4.651 4.120 0.000 0.000 0.279 32 V C -2.167 173.583 176.094 -0.573 0.000 1.029 32 V CA -1.774 60.094 62.300 -0.720 0.000 0.870 32 V CB 1.494 32.788 31.823 -0.883 0.000 0.984 32 V HN 0.502 nan 8.190 nan 0.000 0.451 33 P HA 0.365 nan 4.420 nan 0.000 0.282 33 P C -0.797 176.479 177.300 -0.041 0.000 1.287 33 P CA -0.653 62.369 63.100 -0.130 0.000 0.792 33 P CB 0.661 32.321 31.700 -0.066 0.000 1.163 34 R N 0.509 121.018 120.500 0.015 0.000 2.694 34 R HA 0.141 4.481 4.340 0.000 0.000 0.268 34 R C 0.342 176.671 176.300 0.048 0.000 1.061 34 R CA -0.257 55.867 56.100 0.041 0.000 1.133 34 R CB -0.575 29.739 30.300 0.024 0.000 1.020 34 R HN 0.489 nan 8.270 nan 0.000 0.475 35 N N -1.081 117.644 118.700 0.042 0.000 2.863 35 N HA -0.255 4.486 4.740 0.000 0.000 0.245 35 N C -0.620 174.911 175.510 0.035 0.000 1.001 35 N CA 1.161 54.223 53.050 0.020 0.000 0.901 35 N CB -1.592 36.891 38.487 -0.007 0.000 1.124 35 N HN 0.637 nan 8.380 nan 0.000 0.582 36 Y N 1.299 121.575 120.300 -0.040 0.000 2.457 36 Y HA 0.358 4.908 4.550 0.000 0.000 0.341 36 Y C 1.544 177.424 175.900 -0.034 0.000 1.240 36 Y CA 0.783 58.856 58.100 -0.045 0.000 1.437 36 Y CB 0.609 39.032 38.460 -0.062 0.000 1.328 36 Y HN 0.115 nan 8.280 nan 0.000 0.588 37 G N 4.552 113.301 108.800 -0.085 0.000 2.356 37 G HA2 0.506 4.466 3.960 0.000 0.000 0.298 37 G HA3 0.506 4.466 3.960 0.000 0.000 0.298 37 G C -1.494 173.463 174.900 0.096 0.000 1.145 37 G CA -0.652 44.437 45.100 -0.019 0.000 0.850 37 G HN 0.568 nan 8.290 nan 0.000 0.487 38 I N 1.326 121.917 120.570 0.036 0.000 2.355 38 I HA 0.402 4.572 4.170 0.000 0.000 0.288 38 I C 0.651 176.650 176.117 -0.195 0.000 0.999 38 I CA -0.783 60.485 61.300 -0.054 0.000 1.163 38 I CB 1.764 39.755 38.000 -0.015 0.000 1.316 38 I HN 0.423 nan 8.210 nan 0.000 0.454 39 R N 2.696 122.994 120.500 -0.336 0.000 2.944 39 R HA 0.193 4.533 4.340 0.000 0.000 0.279 39 R C 0.636 176.651 176.300 -0.476 0.000 1.048 39 R CA 0.218 56.096 56.100 -0.369 0.000 1.196 39 R CB 0.372 30.464 30.300 -0.347 0.000 1.134 39 R HN 0.623 nan 8.270 nan 0.000 0.525 40 L N 0.323 121.389 121.223 -0.261 0.000 2.515 40 L HA 0.380 4.720 4.340 0.000 0.000 0.202 40 L C -0.119 176.747 176.870 -0.007 0.000 1.056 40 L CA 1.049 55.798 54.840 -0.152 0.000 0.847 40 L CB 0.131 42.158 42.059 -0.052 0.000 1.131 40 L HN 0.422 nan 8.230 nan 0.000 0.484 41 L N -1.408 119.831 121.223 0.026 0.000 2.260 41 L HA 0.364 4.704 4.340 0.000 0.000 0.265 41 L C 0.997 177.960 176.870 0.154 0.000 1.015 41 L CA -0.613 54.296 54.840 0.115 0.000 0.826 41 L CB 1.212 43.309 42.059 0.064 0.000 1.373 41 L HN -0.122 nan 8.230 nan 0.000 0.450 42 E N -0.266 120.031 120.200 0.161 0.000 2.290 42 E HA 0.052 4.402 4.350 0.000 0.000 0.197 42 E C 1.098 177.744 176.600 0.076 0.000 0.948 42 E CA 0.492 56.981 56.400 0.149 0.000 0.895 42 E CB 0.574 30.347 29.700 0.122 0.000 0.865 42 E HN 0.368 nan 8.360 nan 0.000 0.486 43 K N 1.164 121.599 120.400 0.058 0.000 2.404 43 K HA 0.037 4.357 4.320 0.000 0.000 0.194 43 K C 0.558 177.176 176.600 0.031 0.000 1.023 43 K CA 0.131 56.441 56.287 0.039 0.000 1.094 43 K CB 0.631 33.152 32.500 0.035 0.000 0.841 43 K HN 0.196 nan 8.250 nan 0.000 0.523 44 E N -1.287 118.932 120.200 0.031 0.000 2.433 44 E HA 0.204 4.554 4.350 0.000 0.000 0.273 44 E C -0.192 176.413 176.600 0.009 0.000 0.950 44 E CA -0.741 55.670 56.400 0.019 0.000 0.796 44 E CB 1.113 30.825 29.700 0.020 0.000 1.330 44 E HN -0.267 nan 8.360 nan 0.000 0.455 45 N N 0.338 119.038 118.700 -0.001 0.000 2.356 45 N HA 0.058 4.799 4.740 0.000 0.000 0.178 45 N C 0.309 175.804 175.510 -0.025 0.000 1.075 45 N CA 0.631 53.673 53.050 -0.013 0.000 0.889 45 N CB 0.524 39.003 38.487 -0.013 0.000 0.999 45 N HN 0.459 nan 8.380 nan 0.000 0.464 46 V N 1.116 121.018 119.914 -0.020 0.000 2.694 46 V HA 0.111 4.232 4.120 0.000 0.000 0.306 46 V C 0.502 176.568 176.094 -0.046 0.000 1.054 46 V CA -0.414 61.871 62.300 -0.025 0.000 1.161 46 V CB 0.670 32.489 31.823 -0.007 0.000 0.916 46 V HN -0.038 nan 8.190 nan 0.000 0.490 47 V N 5.355 125.238 119.914 -0.052 0.000 2.498 47 V HA 0.510 4.630 4.120 0.000 0.000 0.283 47 V C -0.275 175.787 176.094 -0.054 0.000 1.015 47 V CA -0.575 61.681 62.300 -0.073 0.000 0.867 47 V CB 0.994 32.765 31.823 -0.088 0.000 1.025 47 V HN 0.864 nan 8.190 nan 0.000 0.441 48 I N 4.544 125.088 120.570 -0.044 0.000 2.710 48 I HA 0.119 4.289 4.170 0.000 0.000 0.286 48 I C 0.738 176.843 176.117 -0.020 0.000 1.181 48 I CA 0.396 61.683 61.300 -0.021 0.000 1.430 48 I CB 0.548 38.550 38.000 0.003 0.000 1.367 48 I HN 0.761 nan 8.210 nan 0.000 0.577 49 N N 5.779 124.465 118.700 -0.024 0.000 2.411 49 N HA 0.050 4.790 4.740 0.000 0.000 0.259 49 N C -0.535 174.963 175.510 -0.019 0.000 1.103 49 N CA -0.539 52.498 53.050 -0.021 0.000 0.954 49 N CB 0.409 38.874 38.487 -0.037 0.000 1.085 49 N HN 0.448 nan 8.380 nan 0.000 0.485 50 N N 2.056 120.768 118.700 0.020 0.000 2.420 50 N HA 0.031 4.772 4.740 0.000 0.000 0.262 50 N C 0.259 175.736 175.510 -0.056 0.000 1.144 50 N CA -0.062 53.003 53.050 0.026 0.000 0.952 50 N CB 1.198 39.789 38.487 0.173 0.000 1.081 50 N HN 0.278 nan 8.380 nan 0.000 0.480 51 S N 1.664 117.234 115.700 -0.217 0.000 2.370 51 S HA -0.111 4.359 4.470 0.000 0.000 0.226 51 S C -0.038 174.293 174.600 -0.449 0.000 1.033 51 S CA 1.184 59.112 58.200 -0.454 0.000 1.011 51 S CB -0.386 62.318 63.200 -0.826 0.000 0.852 51 S HN 0.652 nan 8.310 nan 0.000 0.457 52 Y N -0.019 120.345 120.300 0.106 0.000 2.487 52 Y HA 0.689 5.239 4.550 -0.000 0.000 0.337 52 Y C 0.225 176.273 175.900 0.247 0.000 1.076 52 Y CA -1.891 56.293 58.100 0.140 0.000 1.115 52 Y CB 0.703 39.232 38.460 0.116 0.000 1.235 52 Y HN 0.022 nan 8.280 nan 0.000 0.468 53 A N 3.043 126.064 122.820 0.335 0.000 2.310 53 A HA 0.813 5.133 4.320 0.000 0.000 0.299 53 A C -0.985 176.767 177.584 0.281 0.000 1.147 53 A CA -0.310 51.829 52.037 0.170 0.000 0.818 53 A CB -0.186 18.835 19.000 0.035 0.000 1.096 53 A HN 0.682 nan 8.150 nan 0.000 0.495 54 F N -0.044 119.928 119.950 0.037 0.000 2.726 54 F HA 0.850 5.378 4.527 0.001 0.000 0.324 54 F C -0.771 175.020 175.800 -0.015 0.000 1.140 54 F CA -1.366 56.650 58.000 0.026 0.000 0.964 54 F CB 1.524 40.547 39.000 0.038 0.000 1.399 54 F HN 0.586 nan 8.300 nan 0.000 0.491 55 V N 0.133 120.125 119.914 0.131 0.000 3.000 55 V HA 0.901 5.021 4.120 0.000 0.000 0.300 55 V C -0.684 175.310 176.094 -0.167 0.000 1.251 55 V CA 0.458 62.714 62.300 -0.074 0.000 0.972 55 V CB 1.510 33.297 31.823 -0.061 0.000 1.065 55 V HN 1.671 nan 8.190 nan 0.000 0.431 56 G N 4.561 113.102 108.800 -0.431 0.000 2.435 56 G HA2 0.502 4.463 3.960 0.000 0.000 0.296 56 G HA3 0.502 4.463 3.960 0.000 0.000 0.296 56 G C -1.773 172.778 174.900 -0.582 0.000 1.240 56 G CA -0.511 44.118 45.100 -0.786 0.000 0.872 56 G HN 0.936 nan 8.290 nan 0.000 0.480 57 M N 0.861 120.337 119.600 -0.207 0.000 2.238 57 M HA 0.732 5.212 4.480 0.000 0.000 0.350 57 M C 0.253 176.418 176.300 -0.225 0.000 1.138 57 M CA 0.308 55.552 55.300 -0.093 0.000 1.040 57 M CB 1.279 33.930 32.600 0.084 0.000 1.639 57 M HN 1.268 nan 8.290 nan 0.000 0.451 58 G N 1.092 109.655 108.800 -0.394 0.000 2.606 58 G HA2 0.571 4.531 3.960 0.000 0.000 0.300 58 G HA3 0.571 4.531 3.960 0.000 0.000 0.300 58 G C -1.839 172.775 174.900 -0.477 0.000 1.360 58 G CA -0.535 44.134 45.100 -0.717 0.000 0.783 58 G HN 0.712 nan 8.290 nan 0.000 0.484 59 S N -2.130 113.324 115.700 -0.410 0.000 2.745 59 S HA 0.779 5.249 4.470 0.000 0.000 0.292 59 S C 0.070 174.558 174.600 -0.186 0.000 1.127 59 S CA 0.250 58.311 58.200 -0.232 0.000 1.007 59 S CB 1.813 64.925 63.200 -0.147 0.000 1.165 59 S HN 0.874 nan 8.310 nan 0.000 0.544 60 T N 0.989 115.459 114.554 -0.140 0.000 4.278 60 T HA 0.252 4.603 4.350 0.000 0.000 0.319 60 T C -1.068 173.586 174.700 -0.076 0.000 0.904 60 T CA -0.365 61.669 62.100 -0.110 0.000 0.952 60 T CB -0.202 68.582 68.868 -0.141 0.000 1.093 60 T HN 0.528 nan 8.240 nan 0.000 0.464 61 D N 0.192 120.553 120.400 -0.065 0.000 2.454 61 D HA 0.272 4.913 4.640 0.000 0.000 0.214 61 D C 1.763 178.046 176.300 -0.029 0.000 1.088 61 D CA 0.166 54.135 54.000 -0.051 0.000 0.855 61 D CB 0.721 41.484 40.800 -0.062 0.000 1.025 61 D HN 0.588 nan 8.370 nan 0.000 0.502 62 I N -1.509 119.051 120.570 -0.016 0.000 3.716 62 I HA 0.192 4.362 4.170 0.000 0.000 0.229 62 I C 1.848 177.993 176.117 0.047 0.000 1.022 62 I CA 1.019 62.326 61.300 0.011 0.000 1.503 62 I CB -0.151 37.851 38.000 0.002 0.000 1.378 62 I HN -0.079 nan 8.210 nan 0.000 0.449 63 T N -2.497 112.117 114.554 0.100 0.000 3.285 63 T HA 0.217 4.567 4.350 0.000 0.000 0.263 63 T C 0.468 175.241 174.700 0.122 0.000 0.836 63 T CA 0.019 62.176 62.100 0.094 0.000 0.849 63 T CB -0.486 68.424 68.868 0.071 0.000 1.252 63 T HN 0.319 nan 8.240 nan 0.000 0.617 64 S N 3.271 119.081 115.700 0.184 0.000 2.549 64 S HA 0.718 5.188 4.470 0.000 0.000 0.297 64 S C -2.831 171.897 174.600 0.213 0.000 1.115 64 S CA -1.277 57.017 58.200 0.158 0.000 1.059 64 S CB 1.625 64.764 63.200 -0.102 0.000 1.046 64 S HN 0.305 nan 8.310 nan 0.000 0.506 65 P HA 0.035 nan 4.420 nan 0.000 0.261 65 P C -0.985 176.379 177.300 0.107 0.000 1.183 65 P CA 0.030 63.141 63.100 0.018 0.000 0.761 65 P CB 0.148 31.787 31.700 -0.101 0.000 0.785 66 V N 5.767 125.678 119.914 -0.005 0.000 2.394 66 V HA 0.284 4.404 4.120 0.000 0.000 0.282 66 V C 0.484 176.449 176.094 -0.215 0.000 1.031 66 V CA -0.353 61.910 62.300 -0.061 0.000 0.881 66 V CB 1.044 32.777 31.823 -0.151 0.000 0.982 66 V HN 0.351 nan 8.190 nan 0.000 0.451 67 L N 4.716 125.873 121.223 -0.110 0.000 2.362 67 L HA 0.481 4.822 4.340 0.000 0.000 0.275 67 L C 0.029 176.885 176.870 -0.022 0.000 0.998 67 L CA -0.197 54.551 54.840 -0.153 0.000 0.820 67 L CB 1.943 44.044 42.059 0.069 0.000 1.270 67 L HN 0.589 nan 8.230 nan 0.000 0.415 68 Y N -0.662 119.749 120.300 0.185 0.000 2.347 68 Y HA 0.170 4.720 4.550 0.000 0.000 0.294 68 Y C 0.461 176.528 175.900 0.278 0.000 1.117 68 Y CA -0.442 57.798 58.100 0.233 0.000 1.184 68 Y CB -0.027 38.606 38.460 0.289 0.000 1.047 68 Y HN 0.487 nan 8.280 nan 0.000 0.546 69 D N -1.648 119.030 120.400 0.462 0.000 2.652 69 D HA 0.639 5.279 4.640 0.000 0.000 0.285 69 D C -0.074 176.444 176.300 0.364 0.000 1.173 69 D CA -0.439 53.830 54.000 0.449 0.000 0.981 69 D CB 2.095 43.297 40.800 0.670 0.000 1.440 69 D HN 0.187 nan 8.370 nan 0.000 0.485 70 G N -1.268 107.755 108.800 0.371 0.000 2.328 70 G HA2 0.444 4.404 3.960 0.000 0.000 0.299 70 G HA3 0.444 4.404 3.960 0.000 0.000 0.299 70 G C -1.885 173.183 174.900 0.279 0.000 1.435 70 G CA -0.659 44.629 45.100 0.313 0.000 0.865 70 G HN 0.534 nan 8.290 nan 0.000 0.601 71 V N 0.756 120.835 119.914 0.275 0.000 2.604 71 V HA 0.685 4.805 4.120 0.000 0.000 0.305 71 V C -0.058 176.170 176.094 0.224 0.000 1.043 71 V CA -1.136 61.289 62.300 0.208 0.000 0.888 71 V CB 1.512 33.458 31.823 0.206 0.000 0.995 71 V HN 1.121 nan 8.190 nan 0.000 0.429 72 N N 2.178 120.977 118.700 0.165 0.000 2.478 72 N HA 0.237 4.977 4.740 0.000 0.000 0.275 72 N C 0.534 176.098 175.510 0.090 0.000 1.221 72 N CA -0.718 52.454 53.050 0.204 0.000 0.979 72 N CB 0.624 39.206 38.487 0.158 0.000 1.202 72 N HN 0.730 nan 8.380 nan 0.000 0.564 73 E N -1.026 119.231 120.200 0.094 0.000 2.472 73 E HA -0.074 4.276 4.350 0.000 0.000 0.200 73 E C 0.317 176.894 176.600 -0.038 0.000 1.046 73 E CA 0.888 57.318 56.400 0.050 0.000 0.871 73 E CB -0.093 29.663 29.700 0.094 0.000 0.806 73 E HN 0.438 nan 8.360 nan 0.000 0.533 74 K N -0.281 120.024 120.400 -0.158 0.000 2.372 74 K HA 0.207 4.527 4.320 0.000 0.000 0.200 74 K C 0.695 177.218 176.600 -0.129 0.000 1.022 74 K CA 0.487 56.645 56.287 -0.216 0.000 1.125 74 K CB 1.000 33.212 32.500 -0.479 0.000 0.855 74 K HN 0.233 nan 8.250 nan 0.000 0.524 75 G N 0.808 109.568 108.800 -0.067 0.000 2.131 75 G HA2 -0.232 3.729 3.960 0.000 0.000 0.223 75 G HA3 -0.232 3.729 3.960 0.000 0.000 0.223 75 G C -0.500 174.387 174.900 -0.022 0.000 0.990 75 G CA 0.022 45.110 45.100 -0.020 0.000 0.671 75 G HN 0.205 nan 8.290 nan 0.000 0.521 76 L N 0.775 121.970 121.223 -0.046 0.000 2.289 76 L HA 0.905 5.245 4.340 0.000 0.000 0.285 76 L C 0.326 177.198 176.870 0.004 0.000 1.049 76 L CA -0.605 54.212 54.840 -0.038 0.000 0.804 76 L CB 0.944 42.950 42.059 -0.089 0.000 1.195 76 L HN 0.208 nan 8.230 nan 0.000 0.428 77 M N 3.788 123.384 119.600 -0.006 0.000 2.598 77 M HA 0.782 5.263 4.480 0.000 0.000 0.317 77 M C -0.101 176.087 176.300 -0.186 0.000 1.179 77 M CA -0.527 54.739 55.300 -0.058 0.000 0.936 77 M CB 2.284 34.834 32.600 -0.084 0.000 1.713 77 M HN 0.732 nan 8.290 nan 0.000 0.460 78 G N 0.654 109.288 108.800 -0.276 0.000 2.698 78 G HA2 0.861 4.821 3.960 0.000 0.000 0.293 78 G HA3 0.861 4.821 3.960 0.000 0.000 0.293 78 G C -2.362 172.367 174.900 -0.286 0.000 1.437 78 G CA -0.592 44.294 45.100 -0.357 0.000 0.852 78 G HN 0.905 nan 8.290 nan 0.000 0.499 79 A N 0.919 123.534 122.820 -0.342 0.000 2.574 79 A HA 0.777 5.097 4.320 0.000 0.000 0.297 79 A C -0.373 177.225 177.584 0.022 0.000 1.062 79 A CA -0.636 51.450 52.037 0.082 0.000 0.686 79 A CB 1.549 20.813 19.000 0.440 0.000 1.285 79 A HN 1.565 nan 8.150 nan 0.000 0.403 80 M N 1.476 121.187 119.600 0.186 0.000 2.180 80 M HA 0.830 5.311 4.480 0.000 0.000 0.350 80 M C -1.785 174.602 176.300 0.146 0.000 1.125 80 M CA -0.427 54.946 55.300 0.120 0.000 1.031 80 M CB 0.730 33.465 32.600 0.224 0.000 1.623 80 M HN 0.372 nan 8.290 nan 0.000 0.451 81 L N 3.023 124.337 121.223 0.152 0.000 2.341 81 L HA 0.575 4.916 4.340 0.000 0.000 0.267 81 L C -0.329 176.697 176.870 0.259 0.000 1.009 81 L CA -0.502 54.490 54.840 0.254 0.000 0.819 81 L CB 1.334 43.584 42.059 0.317 0.000 1.323 81 L HN 0.584 nan 8.230 nan 0.000 0.425 82 Y N 1.163 121.529 120.300 0.111 0.000 2.452 82 Y HA -0.001 4.549 4.550 0.000 0.000 0.355 82 Y C -0.177 175.718 175.900 -0.008 0.000 1.266 82 Y CA 1.043 59.196 58.100 0.088 0.000 1.514 82 Y CB 0.224 38.742 38.460 0.097 0.000 1.363 82 Y HN 0.500 nan 8.280 nan 0.000 0.677 83 Y N 0.522 120.703 120.300 -0.199 0.000 3.018 83 Y HA 0.432 4.982 4.550 0.000 0.000 0.231 83 Y C -0.888 174.920 175.900 -0.153 0.000 0.885 83 Y CA -0.693 57.214 58.100 -0.322 0.000 1.177 83 Y CB -0.639 37.504 38.460 -0.529 0.000 1.150 83 Y HN 0.669 nan 8.280 nan 0.000 0.542 84 A N 1.355 124.111 122.820 -0.106 0.000 2.388 84 A HA 0.509 4.830 4.320 0.000 0.000 0.257 84 A C 1.450 178.936 177.584 -0.163 0.000 1.095 84 A CA 0.874 52.847 52.037 -0.106 0.000 0.791 84 A CB -0.012 19.029 19.000 0.068 0.000 1.029 84 A HN 1.691 nan 8.150 nan 0.000 0.489 85 T N -1.319 113.094 114.554 -0.236 0.000 8.709 85 T HA -0.299 4.051 4.350 0.000 0.000 0.337 85 T C 0.540 174.902 174.700 -0.565 0.000 1.937 85 T CA 2.537 64.436 62.100 -0.336 0.000 2.878 85 T CB -2.368 66.320 68.868 -0.299 0.000 2.537 85 T HN 0.837 nan 8.240 nan 0.000 1.198 86 F N 1.778 121.375 119.950 -0.588 0.000 2.694 86 F HA 0.717 5.244 4.527 0.000 0.000 0.292 86 F C 1.863 177.388 175.800 -0.457 0.000 1.121 86 F CA -0.185 57.439 58.000 -0.626 0.000 1.352 86 F CB 0.155 38.598 39.000 -0.928 0.000 1.107 86 F HN 0.541 nan 8.300 nan 0.000 0.597 87 A N 0.992 123.611 122.820 -0.335 0.000 2.524 87 A HA 0.463 4.783 4.320 0.000 0.000 0.250 87 A C 0.079 177.460 177.584 -0.339 0.000 1.078 87 A CA 0.430 52.397 52.037 -0.117 0.000 0.761 87 A CB -0.417 18.483 19.000 -0.167 0.000 1.012 87 A HN 0.178 nan 8.150 nan 0.000 0.500 88 T N 2.436 116.845 114.554 -0.241 0.000 2.861 88 T HA 0.640 4.990 4.350 0.000 0.000 0.287 88 T C -1.202 173.466 174.700 -0.052 0.000 1.003 88 T CA -0.211 61.761 62.100 -0.213 0.000 0.977 88 T CB 0.869 69.722 68.868 -0.025 0.000 0.996 88 T HN 0.429 nan 8.240 nan 0.000 0.448 89 Y N 0.388 120.732 120.300 0.074 0.000 2.602 89 Y HA 0.774 5.324 4.550 0.000 0.000 0.342 89 Y C 0.306 176.245 175.900 0.066 0.000 1.029 89 Y CA -1.928 56.221 58.100 0.083 0.000 1.080 89 Y CB 1.336 39.845 38.460 0.082 0.000 1.284 89 Y HN 0.869 nan 8.280 nan 0.000 0.485 90 A N 0.530 123.494 122.820 0.240 0.000 2.256 90 A HA 0.512 4.832 4.320 0.000 0.000 0.318 90 A C 0.186 177.842 177.584 0.120 0.000 1.103 90 A CA -0.334 51.789 52.037 0.144 0.000 0.860 90 A CB 0.361 19.430 19.000 0.113 0.000 1.182 90 A HN 0.768 nan 8.150 nan 0.000 0.501 91 D N -0.236 120.216 120.400 0.087 0.000 2.197 91 D HA 0.113 4.753 4.640 0.000 0.000 0.212 91 D C 0.096 176.432 176.300 0.059 0.000 0.963 91 D CA 1.250 55.292 54.000 0.071 0.000 0.864 91 D CB 0.254 41.088 40.800 0.057 0.000 1.009 91 D HN 0.683 nan 8.370 nan 0.000 0.479 92 E N -0.071 120.163 120.200 0.056 0.000 2.317 92 E HA 0.378 4.728 4.350 0.000 0.000 0.270 92 E C -2.442 174.190 176.600 0.054 0.000 0.885 92 E CA -1.962 54.468 56.400 0.049 0.000 0.760 92 E CB 2.593 32.317 29.700 0.040 0.000 1.227 92 E HN -0.173 nan 8.360 nan 0.000 0.434 93 P HA -0.099 nan 4.420 nan 0.000 0.270 93 P C -0.403 176.927 177.300 0.050 0.000 1.216 93 P CA 0.314 63.448 63.100 0.057 0.000 0.788 93 P CB 0.570 32.302 31.700 0.053 0.000 0.883 94 K N 0.453 120.883 120.400 0.051 0.000 2.440 94 K HA 0.200 4.521 4.320 0.000 0.000 0.252 94 K C 0.384 177.001 176.600 0.029 0.000 1.044 94 K CA -0.639 55.673 56.287 0.040 0.000 0.962 94 K CB 0.095 32.620 32.500 0.042 0.000 1.269 94 K HN 0.193 nan 8.250 nan 0.000 0.505 95 K N 0.335 120.748 120.400 0.021 0.000 2.436 95 K HA 0.019 4.339 4.320 0.000 0.000 0.275 95 K C 0.184 176.788 176.600 0.006 0.000 0.999 95 K CA 1.081 57.376 56.287 0.013 0.000 0.980 95 K CB 0.009 32.515 32.500 0.010 0.000 0.919 95 K HN 0.673 nan 8.250 nan 0.000 0.484 96 G N 2.533 111.332 108.800 -0.001 0.000 2.421 96 G HA2 -0.245 3.715 3.960 0.000 0.000 0.300 96 G HA3 -0.245 3.715 3.960 0.000 0.000 0.300 96 G C -0.232 174.657 174.900 -0.018 0.000 0.974 96 G CA 1.009 46.102 45.100 -0.012 0.000 1.062 96 G HN 0.656 nan 8.290 nan 0.000 0.514 97 T N -0.296 114.257 114.554 -0.002 0.000 3.032 97 T HA 0.635 4.985 4.350 0.000 0.000 0.312 97 T C -0.104 174.618 174.700 0.036 0.000 1.078 97 T CA -0.514 61.591 62.100 0.008 0.000 1.028 97 T CB 1.474 70.359 68.868 0.030 0.000 1.091 97 T HN 0.810 nan 8.240 nan 0.000 0.457 98 R N 1.992 122.525 120.500 0.056 0.000 2.836 98 R HA 0.789 5.129 4.340 0.000 0.000 0.269 98 R C -0.089 176.312 176.300 0.168 0.000 1.010 98 R CA -0.663 55.489 56.100 0.086 0.000 0.930 98 R CB 1.207 31.539 30.300 0.054 0.000 1.218 98 R HN 0.742 nan 8.270 nan 0.000 0.473 99 G N 1.431 110.296 108.800 0.108 0.000 2.527 99 G HA2 0.409 4.369 3.960 0.000 0.000 0.248 99 G HA3 0.409 4.369 3.960 0.000 0.000 0.248 99 G C -0.716 174.218 174.900 0.058 0.000 1.231 99 G CA -0.574 44.578 45.100 0.087 0.000 0.838 99 G HN 0.608 nan 8.290 nan 0.000 0.570 100 I N 0.305 120.875 120.570 -0.001 0.000 2.994 100 I HA 0.397 4.567 4.170 0.000 0.000 0.306 100 I C -1.184 174.899 176.117 -0.058 0.000 1.195 100 I CA -1.236 60.015 61.300 -0.082 0.000 1.001 100 I CB 2.457 40.256 38.000 -0.336 0.000 1.244 100 I HN 0.444 nan 8.210 nan 0.000 0.437 101 N N 5.529 124.234 118.700 0.008 0.000 2.421 101 N HA 0.420 5.160 4.740 0.000 0.000 0.285 101 N C -2.238 173.236 175.510 -0.059 0.000 1.027 101 N CA -2.113 50.923 53.050 -0.022 0.000 0.918 101 N CB 2.344 40.855 38.487 0.041 0.000 1.152 101 N HN 0.295 nan 8.380 nan 0.000 0.485 102 P HA -0.215 nan 4.420 nan 0.000 0.217 102 P C 1.392 178.766 177.300 0.123 0.000 1.158 102 P CA 1.614 64.738 63.100 0.040 0.000 0.887 102 P CB 0.135 31.810 31.700 -0.043 0.000 0.792 103 V N -5.084 114.816 119.914 -0.024 0.000 2.867 103 V HA -0.189 3.931 4.120 0.000 0.000 0.260 103 V C 1.649 177.702 176.094 -0.067 0.000 1.099 103 V CA 1.658 63.922 62.300 -0.060 0.000 1.122 103 V CB -1.879 29.819 31.823 -0.208 0.000 0.708 103 V HN 0.050 nan 8.190 nan 0.000 0.490 104 Y N -0.409 119.896 120.300 0.008 0.000 2.478 104 Y HA 0.341 4.891 4.550 0.000 0.000 0.261 104 Y C 2.415 178.258 175.900 -0.094 0.000 1.127 104 Y CA -0.113 57.962 58.100 -0.041 0.000 1.288 104 Y CB -0.241 38.173 38.460 -0.075 0.000 1.084 104 Y HN 0.058 nan 8.280 nan 0.000 0.530 105 V N 0.232 120.154 119.914 0.013 0.000 2.252 105 V HA -0.348 3.772 4.120 0.000 0.000 0.249 105 V C 2.265 178.310 176.094 -0.082 0.000 1.056 105 V CA 1.758 63.939 62.300 -0.199 0.000 1.022 105 V CB -0.525 30.961 31.823 -0.561 0.000 0.641 105 V HN 0.288 nan 8.190 nan 0.000 0.445 106 I N 0.194 120.806 120.570 0.069 0.000 2.113 106 I HA -0.209 3.961 4.170 0.000 0.000 0.238 106 I C 2.622 178.716 176.117 -0.038 0.000 1.070 106 I CA 2.009 63.387 61.300 0.131 0.000 1.332 106 I CB -1.490 36.623 38.000 0.189 0.000 1.044 106 I HN 0.345 nan 8.210 nan 0.000 0.402 107 S N 0.470 116.169 115.700 -0.001 0.000 2.372 107 S HA -0.307 4.163 4.470 0.000 0.000 0.227 107 S C 1.932 176.371 174.600 -0.269 0.000 1.044 107 S CA 1.816 59.974 58.200 -0.070 0.000 1.050 107 S CB -0.424 62.877 63.200 0.169 0.000 0.901 107 S HN 0.418 nan 8.310 nan 0.000 0.447 108 Q N 0.602 120.318 119.800 -0.140 0.000 2.083 108 Q HA 0.034 4.375 4.340 0.000 0.000 0.198 108 Q C 2.209 178.107 176.000 -0.170 0.000 0.969 108 Q CA 1.254 56.974 55.803 -0.137 0.000 0.838 108 Q CB -0.464 28.184 28.738 -0.149 0.000 0.900 108 Q HN 0.403 nan 8.270 nan 0.000 0.436 109 V N -0.511 119.286 119.914 -0.196 0.000 2.453 109 V HA -0.106 4.014 4.120 0.000 0.000 0.247 109 V C 1.747 177.678 176.094 -0.272 0.000 1.048 109 V CA 1.352 63.509 62.300 -0.239 0.000 1.049 109 V CB -0.209 31.379 31.823 -0.391 0.000 0.672 109 V HN 0.445 nan 8.190 nan 0.000 0.457 110 L N 0.335 121.330 121.223 -0.381 0.000 2.395 110 L HA 0.100 4.440 4.340 0.000 0.000 0.218 110 L C 2.380 178.913 176.870 -0.562 0.000 1.130 110 L CA 1.363 55.907 54.840 -0.494 0.000 0.826 110 L CB -0.870 40.785 42.059 -0.673 0.000 0.941 110 L HN 0.554 nan 8.230 nan 0.000 0.451 111 G N -1.196 107.267 108.800 -0.563 0.000 2.683 111 G HA2 -0.116 3.844 3.960 0.000 0.000 0.213 111 G HA3 -0.116 3.844 3.960 0.000 0.000 0.213 111 G C 1.233 176.205 174.900 0.121 0.000 1.142 111 G CA 0.001 45.061 45.100 -0.067 0.000 0.793 111 G HN 0.302 nan 8.290 nan 0.000 0.534 112 N N -1.085 117.660 118.700 0.074 0.000 2.297 112 N HA 0.102 4.843 4.740 0.000 0.000 0.208 112 N C -0.250 175.397 175.510 0.228 0.000 1.176 112 N CA 0.001 53.109 53.050 0.097 0.000 0.882 112 N CB 1.033 39.524 38.487 0.008 0.000 1.134 112 N HN 0.097 nan 8.380 nan 0.000 0.489 113 C N 0.362 119.736 119.300 0.122 0.000 2.435 113 C HA 0.503 4.963 4.460 0.000 0.000 0.333 113 C C 1.838 176.778 174.990 -0.083 0.000 1.202 113 C CA -0.704 58.320 59.018 0.011 0.000 1.830 113 C CB 1.936 29.597 27.740 -0.132 0.000 2.326 113 C HN 0.188 nan 8.230 nan 0.000 0.507 114 V N 1.726 121.576 119.914 -0.107 0.000 3.029 114 V HA 0.212 4.332 4.120 0.000 0.000 0.230 114 V C 0.871 176.890 176.094 -0.126 0.000 1.254 114 V CA 1.058 63.246 62.300 -0.187 0.000 1.276 114 V CB 0.044 31.722 31.823 -0.241 0.000 1.080 114 V HN 0.838 nan 8.190 nan 0.000 0.495 115 T N 0.258 114.757 114.554 -0.091 0.000 2.874 115 T HA 0.332 4.682 4.350 0.000 0.000 0.281 115 T C 0.860 175.508 174.700 -0.087 0.000 0.994 115 T CA 0.560 62.616 62.100 -0.073 0.000 1.015 115 T CB 1.754 70.592 68.868 -0.051 0.000 1.028 115 T HN 0.088 nan 8.240 nan 0.000 0.523 116 V N 1.346 121.220 119.914 -0.066 0.000 2.667 116 V HA -0.097 4.023 4.120 0.000 0.000 0.252 116 V C 1.951 178.003 176.094 -0.070 0.000 1.065 116 V CA 1.680 63.939 62.300 -0.068 0.000 1.083 116 V CB -0.362 31.446 31.823 -0.025 0.000 0.692 116 V HN 0.810 nan 8.190 nan 0.000 0.468 117 D N -0.217 120.151 120.400 -0.054 0.000 2.178 117 D HA -0.153 4.487 4.640 0.000 0.000 0.202 117 D C 1.554 177.816 176.300 -0.063 0.000 0.974 117 D CA 1.159 55.130 54.000 -0.048 0.000 0.841 117 D CB -0.133 40.646 40.800 -0.034 0.000 0.953 117 D HN 0.430 nan 8.370 nan 0.000 0.478 118 D N 0.518 120.873 120.400 -0.075 0.000 2.263 118 D HA -0.093 4.547 4.640 0.000 0.000 0.208 118 D C 2.145 178.377 176.300 -0.113 0.000 0.971 118 D CA 0.348 54.300 54.000 -0.080 0.000 0.867 118 D CB 0.166 40.923 40.800 -0.071 0.000 0.929 118 D HN 0.158 nan 8.370 nan 0.000 0.492 119 V N 0.181 120.003 119.914 -0.154 0.000 2.992 119 V HA -0.021 4.099 4.120 0.000 0.000 0.250 119 V C 2.304 178.323 176.094 -0.126 0.000 1.090 119 V CA 0.416 62.587 62.300 -0.215 0.000 1.101 119 V CB -0.056 31.532 31.823 -0.392 0.000 0.743 119 V HN 0.098 nan 8.190 nan 0.000 0.468 120 I N 0.296 120.818 120.570 -0.081 0.000 2.394 120 I HA -0.168 4.002 4.170 0.000 0.000 0.251 120 I C 2.477 178.569 176.117 -0.042 0.000 1.136 120 I CA 1.422 62.697 61.300 -0.040 0.000 1.425 120 I CB -0.083 37.901 38.000 -0.027 0.000 1.079 120 I HN 0.270 nan 8.210 nan 0.000 0.425 121 E N 0.648 120.812 120.200 -0.060 0.000 2.051 121 E HA -0.158 4.192 4.350 0.000 0.000 0.189 121 E C 2.125 178.663 176.600 -0.102 0.000 0.979 121 E CA 0.706 57.065 56.400 -0.069 0.000 0.803 121 E CB -0.032 29.628 29.700 -0.066 0.000 0.761 121 E HN 0.125 nan 8.360 nan 0.000 0.451 122 K N 0.135 120.470 120.400 -0.109 0.000 2.160 122 K HA -0.163 4.157 4.320 0.000 0.000 0.206 122 K C 0.530 177.013 176.600 -0.194 0.000 1.047 122 K CA 0.879 57.070 56.287 -0.160 0.000 0.930 122 K CB -0.023 32.439 32.500 -0.064 0.000 0.720 122 K HN 0.109 nan 8.250 nan 0.000 0.450 123 L N 0.933 122.135 121.223 -0.035 0.000 2.978 123 L HA 0.058 4.398 4.340 0.000 0.000 0.239 123 L C 0.839 177.732 176.870 0.039 0.000 1.293 123 L CA 0.218 55.116 54.840 0.098 0.000 1.085 123 L CB 0.769 42.894 42.059 0.111 0.000 1.432 123 L HN 0.131 nan 8.230 nan 0.000 0.512 124 T N -6.622 107.902 114.554 -0.049 0.000 3.087 124 T HA 0.060 4.410 4.350 0.000 0.000 0.283 124 T C 1.182 175.829 174.700 -0.088 0.000 0.956 124 T CA 0.442 62.522 62.100 -0.034 0.000 0.894 124 T CB 0.130 68.978 68.868 -0.033 0.000 1.160 124 T HN 0.135 nan 8.240 nan 0.000 0.532 125 S N 0.319 115.887 115.700 -0.220 0.000 2.582 125 S HA 0.392 4.862 4.470 0.000 0.000 0.234 125 S C -0.735 173.665 174.600 -0.333 0.000 0.961 125 S CA -0.624 57.398 58.200 -0.296 0.000 0.953 125 S CB -0.410 62.546 63.200 -0.407 0.000 0.800 125 S HN 0.418 nan 8.310 nan 0.000 0.471 126 Y N 1.011 121.303 120.300 -0.013 0.000 2.391 126 Y HA 0.572 5.123 4.550 0.001 0.000 0.341 126 Y C -0.011 175.896 175.900 0.012 0.000 0.965 126 Y CA -1.253 56.841 58.100 -0.009 0.000 1.067 126 Y CB 2.008 40.453 38.460 -0.026 0.000 1.199 126 Y HN 0.000 nan 8.280 nan 0.000 0.450 127 T N 4.892 119.568 114.554 0.203 0.000 2.786 127 T HA 0.514 4.864 4.350 0.000 0.000 0.283 127 T C -0.247 174.512 174.700 0.097 0.000 0.992 127 T CA -0.657 61.525 62.100 0.136 0.000 0.954 127 T CB 0.631 69.562 68.868 0.105 0.000 0.934 127 T HN 0.292 nan 8.240 nan 0.000 0.440 128 L N 3.366 124.640 121.223 0.085 0.000 2.439 128 L HA 0.436 4.776 4.340 0.000 0.000 0.269 128 L C -0.322 176.533 176.870 -0.026 0.000 1.179 128 L CA -0.215 54.616 54.840 -0.016 0.000 0.828 128 L CB 0.265 42.313 42.059 -0.018 0.000 1.106 128 L HN 0.395 nan 8.230 nan 0.000 0.467 129 L N 2.028 123.174 121.223 -0.128 0.000 2.327 129 L HA 0.426 4.766 4.340 0.000 0.000 0.258 129 L C 0.104 176.939 176.870 -0.059 0.000 1.024 129 L CA -0.268 54.551 54.840 -0.036 0.000 0.825 129 L CB 1.822 43.880 42.059 -0.001 0.000 1.386 129 L HN 0.432 nan 8.230 nan 0.000 0.417 130 N N 1.835 120.574 118.700 0.066 0.000 3.250 130 N HA 0.099 4.839 4.740 0.000 0.000 0.307 130 N C -0.849 174.719 175.510 0.097 0.000 1.355 130 N CA 0.082 53.213 53.050 0.135 0.000 1.192 130 N CB 0.245 38.831 38.487 0.166 0.000 1.478 130 N HN 0.539 nan 8.380 nan 0.000 0.543 131 E N 0.135 120.367 120.200 0.052 0.000 2.151 131 E HA 0.445 4.795 4.350 0.000 0.000 0.275 131 E C -0.822 175.810 176.600 0.052 0.000 0.936 131 E CA -0.714 55.715 56.400 0.048 0.000 0.777 131 E CB 1.216 30.932 29.700 0.026 0.000 1.108 131 E HN 0.254 nan 8.360 nan 0.000 0.401 132 A N 4.680 127.539 122.820 0.065 0.000 2.650 132 A HA 0.181 4.501 4.320 0.000 0.000 0.320 132 A C -0.148 177.437 177.584 0.003 0.000 1.466 132 A CA -0.745 51.331 52.037 0.064 0.000 1.099 132 A CB -0.718 18.343 19.000 0.102 0.000 1.136 132 A HN 0.758 nan 8.150 nan 0.000 0.532 133 N N 0.998 119.672 118.700 -0.043 0.000 2.416 133 N HA 0.183 4.923 4.740 0.000 0.000 0.246 133 N C 0.535 175.995 175.510 -0.083 0.000 1.260 133 N CA 0.095 53.101 53.050 -0.075 0.000 0.897 133 N CB 0.220 38.631 38.487 -0.126 0.000 1.110 133 N HN 0.520 nan 8.380 nan 0.000 0.439 134 I N -1.404 119.128 120.570 -0.063 0.000 2.761 134 I HA -0.017 4.153 4.170 0.000 0.000 0.261 134 I C 1.602 177.677 176.117 -0.070 0.000 1.198 134 I CA 0.509 61.778 61.300 -0.052 0.000 1.482 134 I CB -0.539 37.443 38.000 -0.030 0.000 1.100 134 I HN 0.675 nan 8.210 nan 0.000 0.445 135 I N -1.742 118.775 120.570 -0.089 0.000 2.830 135 I HA -0.059 4.112 4.170 0.000 0.000 0.263 135 I C 1.760 177.802 176.117 -0.125 0.000 1.230 135 I CA 1.017 62.261 61.300 -0.093 0.000 1.480 135 I CB -0.199 37.746 38.000 -0.091 0.000 1.095 135 I HN 0.214 nan 8.210 nan 0.000 0.455 136 L N 0.863 121.968 121.223 -0.197 0.000 2.638 136 L HA 0.421 4.761 4.340 0.000 0.000 0.195 136 L C 1.660 178.304 176.870 -0.378 0.000 1.065 136 L CA 1.850 56.486 54.840 -0.339 0.000 0.859 136 L CB -0.549 41.161 42.059 -0.581 0.000 1.269 136 L HN 0.473 nan 8.230 nan 0.000 0.484 137 G N -0.137 108.472 108.800 -0.318 0.000 2.205 137 G HA2 -0.162 3.798 3.960 0.000 0.000 0.180 137 G HA3 -0.162 3.798 3.960 0.000 0.000 0.180 137 G C 0.060 174.979 174.900 0.032 0.000 1.004 137 G CA 0.145 45.182 45.100 -0.105 0.000 0.670 137 G HN 0.352 nan 8.290 nan 0.000 0.496 138 F N -2.634 117.359 119.950 0.072 0.000 2.944 138 F HA 0.776 5.303 4.527 0.000 0.000 0.324 138 F C -0.639 175.218 175.800 0.094 0.000 1.151 138 F CA -1.747 56.301 58.000 0.079 0.000 0.883 138 F CB 0.570 39.621 39.000 0.084 0.000 1.341 138 F HN 0.922 nan 8.300 nan 0.000 0.456 139 A N 2.486 125.696 122.820 0.650 0.000 2.316 139 A HA 0.684 5.004 4.320 0.000 0.000 0.311 139 A C -2.666 175.279 177.584 0.603 0.000 1.339 139 A CA -1.661 50.662 52.037 0.476 0.000 0.960 139 A CB -0.685 18.557 19.000 0.404 0.000 1.152 139 A HN 0.456 nan 8.150 nan 0.000 0.547 140 P HA 0.127 nan 4.420 nan 0.000 0.265 140 P C -2.658 174.685 177.300 0.072 0.000 1.222 140 P CA -1.108 62.194 63.100 0.336 0.000 0.767 140 P CB -0.055 31.806 31.700 0.269 0.000 0.801 141 P HA -0.012 nan 4.420 nan 0.000 0.253 141 P C -0.584 176.596 177.300 -0.200 0.000 1.170 141 P CA 0.599 63.567 63.100 -0.220 0.000 0.806 141 P CB 0.173 31.651 31.700 -0.370 0.000 0.775 142 L N 4.672 125.929 121.223 0.057 0.000 2.323 142 L HA 0.594 4.934 4.340 0.000 0.000 0.265 142 L C 0.568 177.344 176.870 -0.157 0.000 1.012 142 L CA -0.980 53.807 54.840 -0.089 0.000 0.820 142 L CB 1.511 43.469 42.059 -0.167 0.000 1.334 142 L HN 0.591 nan 8.230 nan 0.000 0.427 143 H N -1.045 117.693 119.070 -0.553 0.000 3.016 143 H HA 0.662 5.218 4.556 0.000 0.000 0.362 143 H C -1.831 173.074 175.328 -0.706 0.000 1.233 143 H CA -0.913 54.704 56.048 -0.718 0.000 1.124 143 H CB 1.500 30.751 29.762 -0.851 0.000 1.850 143 H HN 0.366 nan 8.280 nan 0.000 0.549 144 Y N 0.420 120.655 120.300 -0.108 0.000 2.393 144 Y HA 0.426 4.976 4.550 0.000 0.000 0.341 144 Y C 0.406 176.059 175.900 -0.412 0.000 0.988 144 Y CA -0.875 57.073 58.100 -0.252 0.000 1.078 144 Y CB 2.464 40.844 38.460 -0.133 0.000 1.203 144 Y HN 0.746 nan 8.280 nan 0.000 0.453 145 T N 3.143 117.445 114.554 -0.420 0.000 2.918 145 T HA 0.791 5.141 4.350 0.000 0.000 0.286 145 T C -1.431 172.807 174.700 -0.771 0.000 1.026 145 T CA -0.438 61.429 62.100 -0.389 0.000 1.031 145 T CB 0.371 69.150 68.868 -0.150 0.000 1.046 145 T HN 0.393 nan 8.240 nan 0.000 0.479 146 F N 0.684 120.551 119.950 -0.138 0.000 2.631 146 F HA 0.606 5.133 4.527 0.000 0.000 0.308 146 F C -0.078 175.610 175.800 -0.186 0.000 1.097 146 F CA -0.691 57.185 58.000 -0.206 0.000 0.952 146 F CB 2.797 41.720 39.000 -0.128 0.000 1.307 146 F HN 0.422 nan 8.300 nan 0.000 0.450 147 T N 0.996 115.558 114.554 0.013 0.000 3.483 147 T HA 0.348 4.698 4.350 0.000 0.000 0.329 147 T C -1.321 173.373 174.700 -0.010 0.000 1.014 147 T CA -1.018 61.072 62.100 -0.017 0.000 1.056 147 T CB 1.235 70.078 68.868 -0.042 0.000 1.090 147 T HN 0.568 nan 8.240 nan 0.000 0.460 148 D N 1.994 122.391 120.400 -0.005 0.000 2.451 148 D HA 0.594 5.234 4.640 0.000 0.000 0.259 148 D C 1.556 177.854 176.300 -0.003 0.000 1.201 148 D CA -0.685 53.304 54.000 -0.018 0.000 1.028 148 D CB 0.396 41.176 40.800 -0.033 0.000 1.095 148 D HN 0.409 nan 8.370 nan 0.000 0.539 149 A N -0.272 122.542 122.820 -0.010 0.000 2.070 149 A HA -0.119 4.201 4.320 0.000 0.000 0.220 149 A C 2.028 179.616 177.584 0.007 0.000 1.159 149 A CA 1.983 54.021 52.037 0.003 0.000 0.656 149 A CB -1.123 17.873 19.000 -0.006 0.000 0.800 149 A HN 0.601 nan 8.150 nan 0.000 0.453 150 S N -1.839 113.862 115.700 0.001 0.000 2.461 150 S HA 0.315 4.786 4.470 0.000 0.000 0.228 150 S C 1.501 176.108 174.600 0.011 0.000 1.005 150 S CA 1.352 59.555 58.200 0.004 0.000 0.942 150 S CB -0.261 62.939 63.200 -0.001 0.000 0.776 150 S HN 1.906 nan 8.310 nan 0.000 0.514 151 G N 0.274 109.084 108.800 0.016 0.000 2.179 151 G HA2 -0.198 3.762 3.960 0.000 0.000 0.220 151 G HA3 -0.198 3.762 3.960 0.000 0.000 0.220 151 G C -0.263 174.652 174.900 0.025 0.000 0.990 151 G CA 0.023 45.138 45.100 0.025 0.000 0.646 151 G HN 0.573 nan 8.290 nan 0.000 0.517 152 E N 1.143 121.354 120.200 0.018 0.000 2.257 152 E HA 0.472 4.822 4.350 0.000 0.000 0.278 152 E C -0.069 176.543 176.600 0.020 0.000 1.049 152 E CA 0.125 56.535 56.400 0.018 0.000 0.876 152 E CB 0.690 30.396 29.700 0.010 0.000 1.035 152 E HN 0.182 nan 8.360 nan 0.000 0.419 153 S N 2.455 118.170 115.700 0.024 0.000 2.593 153 S HA 0.607 5.077 4.470 0.000 0.000 0.297 153 S C -0.494 174.109 174.600 0.006 0.000 1.112 153 S CA -0.690 57.523 58.200 0.022 0.000 1.043 153 S CB 0.669 63.888 63.200 0.032 0.000 1.054 153 S HN 0.469 nan 8.310 nan 0.000 0.516 154 I N -0.757 119.823 120.570 0.015 0.000 2.802 154 I HA 0.739 4.909 4.170 0.000 0.000 0.298 154 I C -1.220 174.883 176.117 -0.024 0.000 1.176 154 I CA -0.948 60.350 61.300 -0.002 0.000 1.025 154 I CB 1.737 39.767 38.000 0.049 0.000 1.243 154 I HN 0.270 nan 8.210 nan 0.000 0.424 155 V N 5.803 125.654 119.914 -0.104 0.000 2.417 155 V HA 0.546 4.666 4.120 0.000 0.000 0.291 155 V C -0.146 175.991 176.094 0.071 0.000 1.024 155 V CA -0.333 61.896 62.300 -0.118 0.000 0.861 155 V CB 1.438 33.041 31.823 -0.365 0.000 0.985 155 V HN 0.598 nan 8.190 nan 0.000 0.436 156 I N 4.568 125.214 120.570 0.128 0.000 2.404 156 I HA 0.519 4.689 4.170 0.000 0.000 0.293 156 I C -0.098 176.143 176.117 0.207 0.000 0.992 156 I CA -0.127 61.302 61.300 0.216 0.000 1.149 156 I CB 1.641 39.821 38.000 0.299 0.000 1.315 156 I HN 0.627 nan 8.210 nan 0.000 0.446 157 E N 7.485 127.805 120.200 0.200 0.000 2.292 157 E HA 0.350 4.701 4.350 0.000 0.000 0.272 157 E C -2.569 174.183 176.600 0.254 0.000 0.881 157 E CA -1.889 54.585 56.400 0.124 0.000 0.754 157 E CB 2.479 32.181 29.700 0.005 0.000 1.201 157 E HN 0.235 nan 8.360 nan 0.000 0.425 158 P HA 0.176 nan 4.420 nan 0.000 0.234 158 P C -0.897 176.611 177.300 0.347 0.000 1.799 158 P CA -0.286 63.032 63.100 0.362 0.000 1.118 158 P CB 0.454 32.437 31.700 0.472 0.000 1.827 159 D N 2.420 123.003 120.400 0.305 0.000 2.447 159 D HA 0.038 4.678 4.640 0.000 0.000 0.265 159 D C 1.555 177.948 176.300 0.156 0.000 1.250 159 D CA -0.235 53.921 54.000 0.260 0.000 1.046 159 D CB 1.385 42.344 40.800 0.264 0.000 1.095 159 D HN 0.267 nan 8.370 nan 0.000 0.555 160 K N -0.630 119.831 120.400 0.101 0.000 2.314 160 K HA -0.021 4.299 4.320 0.000 0.000 0.198 160 K C 1.152 177.791 176.600 0.066 0.000 1.045 160 K CA 0.774 57.094 56.287 0.055 0.000 0.988 160 K CB -0.335 32.166 32.500 0.002 0.000 0.783 160 K HN 0.188 nan 8.250 nan 0.000 0.484 161 T N 0.458 115.062 114.554 0.084 0.000 2.962 161 T HA 0.135 4.485 4.350 0.000 0.000 0.270 161 T C 0.976 175.727 174.700 0.085 0.000 1.088 161 T CA 0.856 63.002 62.100 0.078 0.000 1.127 161 T CB -0.155 68.764 68.868 0.086 0.000 0.883 161 T HN 0.643 nan 8.240 nan 0.000 0.493 162 G N 0.624 109.489 108.800 0.108 0.000 2.355 162 G HA2 0.149 4.110 3.960 0.000 0.000 0.619 162 G HA3 0.149 4.110 3.960 0.000 0.000 0.619 162 G C -1.213 173.772 174.900 0.140 0.000 1.337 162 G CA -1.265 43.904 45.100 0.116 0.000 0.993 162 G HN 0.177 nan 8.290 nan 0.000 0.599 163 I N 1.399 122.055 120.570 0.143 0.000 2.742 163 I HA 0.273 4.444 4.170 0.000 0.000 0.287 163 I C 1.121 177.312 176.117 0.124 0.000 1.186 163 I CA 0.933 62.328 61.300 0.159 0.000 1.417 163 I CB 0.718 38.809 38.000 0.152 0.000 1.377 163 I HN 0.459 nan 8.210 nan 0.000 0.556 164 T N 7.748 122.390 114.554 0.147 0.000 2.758 164 T HA 0.599 4.949 4.350 0.000 0.000 0.285 164 T C -0.118 174.608 174.700 0.044 0.000 0.981 164 T CA -0.347 61.803 62.100 0.083 0.000 0.965 164 T CB 0.584 69.550 68.868 0.164 0.000 0.927 164 T HN 0.143 nan 8.240 nan 0.000 0.448 165 I N 3.511 124.030 120.570 -0.086 0.000 2.412 165 I HA 0.298 4.468 4.170 0.000 0.000 0.296 165 I C 0.164 176.113 176.117 -0.279 0.000 0.987 165 I CA -0.551 60.708 61.300 -0.069 0.000 1.180 165 I CB 1.059 39.044 38.000 -0.025 0.000 1.340 165 I HN 0.602 nan 8.210 nan 0.000 0.455 166 H N 6.071 125.126 119.070 -0.026 0.000 2.646 166 H HA 0.479 5.036 4.556 0.001 0.000 0.328 166 H C -0.554 174.727 175.328 -0.079 0.000 0.998 166 H CA -0.958 55.056 56.048 -0.055 0.000 1.225 166 H CB 1.252 30.921 29.762 -0.156 0.000 1.457 166 H HN 0.376 nan 8.280 nan 0.000 0.505 167 R N 1.390 121.921 120.500 0.052 0.000 2.500 167 R HA 0.152 4.493 4.340 0.000 0.000 0.275 167 R C 0.368 176.694 176.300 0.043 0.000 1.051 167 R CA -0.651 55.468 56.100 0.032 0.000 1.088 167 R CB 0.722 31.036 30.300 0.023 0.000 1.063 167 R HN 0.602 nan 8.270 nan 0.000 0.511 168 K N -0.524 119.894 120.400 0.030 0.000 3.077 168 K HA -0.221 4.099 4.320 0.000 0.000 0.264 168 K C 0.037 176.675 176.600 0.063 0.000 1.008 168 K CA 1.051 57.363 56.287 0.041 0.000 0.740 168 K CB -1.911 30.617 32.500 0.046 0.000 1.273 168 K HN 0.956 nan 8.250 nan 0.000 0.477 169 T N -1.694 112.880 114.554 0.034 0.000 2.640 169 T HA 0.209 4.559 4.350 0.000 0.000 0.316 169 T C 1.481 176.267 174.700 0.143 0.000 1.036 169 T CA 0.113 62.271 62.100 0.096 0.000 1.009 169 T CB 0.519 69.283 68.868 -0.173 0.000 1.017 169 T HN 0.385 nan 8.240 nan 0.000 0.530 170 I N -2.121 118.592 120.570 0.238 0.000 3.564 170 I HA 0.420 4.590 4.170 0.000 0.000 0.294 170 I C 1.296 177.455 176.117 0.071 0.000 1.289 170 I CA -0.013 61.361 61.300 0.123 0.000 1.325 170 I CB -1.130 36.932 38.000 0.103 0.000 1.039 170 I HN 1.038 nan 8.210 nan 0.000 0.474 171 G N 1.316 110.173 108.800 0.094 0.000 2.326 171 G HA2 -0.137 3.823 3.960 0.000 0.000 0.286 171 G HA3 -0.137 3.823 3.960 0.000 0.000 0.286 171 G C -0.340 174.579 174.900 0.032 0.000 1.096 171 G CA 0.116 45.257 45.100 0.067 0.000 1.003 171 G HN 0.451 nan 8.290 nan 0.000 0.503 172 V N 1.145 121.085 119.914 0.044 0.000 2.924 172 V HA 0.832 4.952 4.120 0.000 0.000 0.300 172 V C -0.062 176.029 176.094 -0.005 0.000 1.227 172 V CA -0.509 61.713 62.300 -0.129 0.000 0.954 172 V CB 2.270 33.809 31.823 -0.473 0.000 1.055 172 V HN 0.711 nan 8.190 nan 0.000 0.429 173 M N 3.459 123.047 119.600 -0.020 0.000 2.413 173 M HA 0.522 5.002 4.480 0.000 0.000 0.287 173 M C 0.068 176.433 176.300 0.108 0.000 1.186 173 M CA -0.127 55.274 55.300 0.167 0.000 0.927 173 M CB 2.575 35.235 32.600 0.099 0.000 1.715 173 M HN 0.939 nan 8.290 nan 0.000 0.478 174 T N 1.338 116.026 114.554 0.223 0.000 3.066 174 T HA 0.554 4.904 4.350 0.000 0.000 0.176 174 T C 0.342 175.230 174.700 0.313 0.000 0.826 174 T CA -0.025 62.184 62.100 0.183 0.000 1.280 174 T CB 0.326 69.260 68.868 0.110 0.000 2.214 174 T HN 0.741 nan 8.240 nan 0.000 0.399 175 N N -0.317 118.535 118.700 0.253 0.000 3.513 175 N HA 0.548 5.288 4.740 0.000 0.000 0.351 175 N C -1.322 174.341 175.510 0.255 0.000 1.624 175 N CA -0.890 52.288 53.050 0.214 0.000 0.712 175 N CB 1.414 39.992 38.487 0.152 0.000 2.106 175 N HN 0.373 nan 8.380 nan 0.000 0.649 176 S N 1.739 117.505 115.700 0.111 0.000 2.572 176 S HA 0.222 4.692 4.470 0.000 0.000 0.279 176 S C -2.197 172.308 174.600 -0.158 0.000 1.341 176 S CA -0.565 57.576 58.200 -0.098 0.000 1.043 176 S CB 0.662 63.741 63.200 -0.202 0.000 0.887 176 S HN 0.308 nan 8.310 nan 0.000 0.516 177 P HA 0.369 nan 4.420 nan 0.000 0.348 177 P C 0.241 177.240 177.300 -0.502 0.000 1.286 177 P CA -0.572 61.878 63.100 -1.084 0.000 0.781 177 P CB -0.034 30.727 31.700 -1.565 0.000 1.688 178 G N -1.501 106.991 108.800 -0.512 0.000 2.559 178 G HA2 -0.113 3.847 3.960 0.000 0.000 0.235 178 G HA3 -0.113 3.847 3.960 0.000 0.000 0.235 178 G C 0.317 175.255 174.900 0.064 0.000 1.266 178 G CA -0.039 45.076 45.100 0.025 0.000 0.847 178 G HN 0.498 nan 8.290 nan 0.000 0.583 179 Y N 0.375 120.655 120.300 -0.033 0.000 2.333 179 Y HA -0.158 4.392 4.550 0.000 0.000 0.290 179 Y C 2.607 178.411 175.900 -0.159 0.000 1.144 179 Y CA 2.196 60.221 58.100 -0.124 0.000 1.228 179 Y CB 0.143 38.379 38.460 -0.372 0.000 0.985 179 Y HN 0.655 nan 8.280 nan 0.000 0.542 180 E N -0.217 119.962 120.200 -0.036 0.000 2.118 180 E HA -0.278 4.073 4.350 0.000 0.000 0.195 180 E C 1.862 178.420 176.600 -0.070 0.000 0.992 180 E CA 1.979 58.401 56.400 0.037 0.000 0.804 180 E CB -0.709 29.129 29.700 0.230 0.000 0.741 180 E HN 0.685 nan 8.360 nan 0.000 0.458 181 W N -0.413 120.716 121.300 -0.285 0.000 2.443 181 W HA -0.048 4.612 4.660 0.000 0.000 0.296 181 W C 2.022 178.278 176.519 -0.437 0.000 1.202 181 W CA 1.743 58.892 57.345 -0.326 0.000 1.312 181 W CB -0.262 28.971 29.460 -0.379 0.000 1.120 181 W HN 0.208 nan 8.180 nan 0.000 0.536 182 H N -0.542 118.503 119.070 -0.041 0.000 2.387 182 H HA -0.233 4.324 4.556 0.000 0.000 0.299 182 H C 2.147 177.065 175.328 -0.685 0.000 1.090 182 H CA 2.091 57.803 56.048 -0.560 0.000 1.332 182 H CB -0.334 28.494 29.762 -1.556 0.000 1.386 182 H HN 0.263 nan 8.280 nan 0.000 0.516 183 Q N 0.507 119.975 119.800 -0.553 0.000 2.167 183 Q HA -0.136 4.204 4.340 0.000 0.000 0.202 183 Q C 1.982 177.844 176.000 -0.230 0.000 0.970 183 Q CA 1.872 57.445 55.803 -0.384 0.000 0.855 183 Q CB 0.195 28.671 28.738 -0.437 0.000 0.911 183 Q HN 0.601 nan 8.270 nan 0.000 0.438 184 T N -2.516 111.865 114.554 -0.288 0.000 3.014 184 T HA -0.011 4.339 4.350 0.000 0.000 0.263 184 T C 1.468 175.976 174.700 -0.320 0.000 1.078 184 T CA 0.815 62.758 62.100 -0.263 0.000 1.135 184 T CB -0.359 68.353 68.868 -0.260 0.000 0.895 184 T HN 0.332 nan 8.240 nan 0.000 0.480 185 N N 1.301 119.708 118.700 -0.487 0.000 2.069 185 N HA -0.082 4.658 4.740 0.000 0.000 0.191 185 N C 1.926 177.446 175.510 0.016 0.000 1.031 185 N CA 1.202 54.029 53.050 -0.372 0.000 0.852 185 N CB -0.329 37.841 38.487 -0.530 0.000 1.018 185 N HN 0.347 nan 8.380 nan 0.000 0.423 186 L N 0.776 122.034 121.223 0.058 0.000 2.186 186 L HA -0.288 4.052 4.340 0.000 0.000 0.221 186 L C 2.433 179.453 176.870 0.250 0.000 1.087 186 L CA 1.664 56.640 54.840 0.225 0.000 0.794 186 L CB -0.506 41.626 42.059 0.121 0.000 0.893 186 L HN 0.314 nan 8.230 nan 0.000 0.442 187 R N -0.404 120.150 120.500 0.090 0.000 2.115 187 R HA -0.052 4.288 4.340 0.000 0.000 0.230 187 R C 2.308 178.615 176.300 0.011 0.000 1.111 187 R CA 1.055 57.185 56.100 0.050 0.000 0.976 187 R CB -0.476 29.811 30.300 -0.021 0.000 0.870 187 R HN 0.354 nan 8.270 nan 0.000 0.445 188 A N 0.075 122.868 122.820 -0.044 0.000 2.178 188 A HA -0.111 4.209 4.320 0.000 0.000 0.218 188 A C 0.721 178.016 177.584 -0.481 0.000 1.157 188 A CA 0.951 52.826 52.037 -0.271 0.000 0.689 188 A CB -0.210 18.567 19.000 -0.373 0.000 0.787 188 A HN 0.392 nan 8.150 nan 0.000 0.465 189 Y N -0.883 119.391 120.300 -0.042 0.000 2.707 189 Y HA 0.235 4.785 4.550 0.000 0.000 0.249 189 Y C 1.557 177.354 175.900 -0.171 0.000 1.166 189 Y CA -0.455 57.552 58.100 -0.155 0.000 1.184 189 Y CB -0.011 38.303 38.460 -0.243 0.000 1.240 189 Y HN 0.402 nan 8.280 nan 0.000 0.547 190 I N -2.956 117.684 120.570 0.117 0.000 2.700 190 I HA -0.032 4.138 4.170 0.000 0.000 0.261 190 I C 1.966 178.156 176.117 0.120 0.000 1.219 190 I CA 1.648 63.073 61.300 0.208 0.000 1.463 190 I CB -0.369 37.730 38.000 0.165 0.000 1.092 190 I HN 0.208 nan 8.210 nan 0.000 0.452 191 G N 1.397 110.199 108.800 0.004 0.000 2.572 191 G HA2 0.040 4.000 3.960 0.000 0.000 0.216 191 G HA3 0.040 4.000 3.960 0.000 0.000 0.216 191 G C 0.802 175.683 174.900 -0.032 0.000 1.133 191 G CA -0.040 45.053 45.100 -0.012 0.000 0.791 191 G HN 0.261 nan 8.290 nan 0.000 0.538 192 V N 2.727 122.580 119.914 -0.101 0.000 2.400 192 V HA 0.293 4.413 4.120 0.000 0.000 0.263 192 V C 0.883 176.966 176.094 -0.018 0.000 1.026 192 V CA 0.653 62.874 62.300 -0.132 0.000 1.077 192 V CB -0.488 31.092 31.823 -0.405 0.000 1.054 192 V HN 0.476 nan 8.190 nan 0.000 0.477 193 T N 3.507 118.022 114.554 -0.065 0.000 2.773 193 T HA 0.569 4.919 4.350 0.000 0.000 0.278 193 T C -2.344 172.197 174.700 -0.265 0.000 1.011 193 T CA -1.876 60.028 62.100 -0.325 0.000 1.014 193 T CB 2.131 70.856 68.868 -0.238 0.000 1.293 193 T HN 0.279 nan 8.240 nan 0.000 0.554 194 P HA 0.241 nan 4.420 nan 0.000 0.251 194 P C -0.309 176.913 177.300 -0.130 0.000 1.223 194 P CA -0.024 62.950 63.100 -0.210 0.000 0.796 194 P CB 0.059 31.632 31.700 -0.213 0.000 1.068 195 N N 1.251 119.877 118.700 -0.123 0.000 2.473 195 N HA 0.240 4.980 4.740 0.000 0.000 0.291 195 N C -2.503 172.973 175.510 -0.056 0.000 1.083 195 N CA -1.790 51.215 53.050 -0.075 0.000 0.951 195 N CB 0.376 38.827 38.487 -0.060 0.000 1.164 195 N HN 0.062 nan 8.380 nan 0.000 0.480 196 P HA 0.185 nan 4.420 nan 0.000 0.271 196 P C -2.378 174.898 177.300 -0.041 0.000 1.216 196 P CA -0.810 62.265 63.100 -0.043 0.000 0.771 196 P CB -0.155 31.523 31.700 -0.036 0.000 0.864 197 P HA 0.073 nan 4.420 nan 0.000 0.272 197 P C -0.342 176.934 177.300 -0.040 0.000 1.223 197 P CA 0.010 63.084 63.100 -0.044 0.000 0.784 197 P CB 0.589 32.257 31.700 -0.054 0.000 0.923 198 Q N 0.638 120.418 119.800 -0.033 0.000 2.221 198 Q HA 0.344 4.684 4.340 0.000 0.000 0.242 198 Q C -0.591 175.391 176.000 -0.029 0.000 0.940 198 Q CA -0.848 54.938 55.803 -0.028 0.000 0.896 198 Q CB 0.422 29.148 28.738 -0.021 0.000 1.226 198 Q HN 0.259 nan 8.270 nan 0.000 0.463 199 D N 1.132 121.517 120.400 -0.024 0.000 2.419 199 D HA 0.243 4.883 4.640 0.000 0.000 0.236 199 D C -0.035 176.252 176.300 -0.021 0.000 1.165 199 D CA 0.252 54.238 54.000 -0.023 0.000 0.882 199 D CB 0.454 41.245 40.800 -0.015 0.000 1.201 199 D HN 0.601 nan 8.370 nan 0.000 0.443 200 I N -3.087 117.470 120.570 -0.022 0.000 3.457 200 I HA 0.590 4.760 4.170 0.000 0.000 0.307 200 I C -0.756 175.353 176.117 -0.014 0.000 1.138 200 I CA -1.103 60.186 61.300 -0.019 0.000 0.974 200 I CB 1.800 39.786 38.000 -0.023 0.000 1.324 200 I HN 0.057 nan 8.210 nan 0.000 0.485 201 M N 2.036 121.629 119.600 -0.012 0.000 2.501 201 M HA 0.500 4.981 4.480 0.000 0.000 0.293 201 M C -1.388 174.907 176.300 -0.008 0.000 1.192 201 M CA -0.455 54.840 55.300 -0.007 0.000 0.886 201 M CB 2.695 35.291 32.600 -0.006 0.000 1.710 201 M HN 0.540 nan 8.290 nan 0.000 0.457 202 M N 2.389 121.986 119.600 -0.005 0.000 2.065 202 M HA 0.383 4.863 4.480 0.000 0.000 0.308 202 M C 0.582 176.881 176.300 -0.002 0.000 0.939 202 M CA -0.164 55.133 55.300 -0.004 0.000 0.890 202 M CB 1.006 33.604 32.600 -0.004 0.000 1.383 202 M HN 1.099 nan 8.290 nan 0.000 0.381 203 G N 2.252 111.051 108.800 -0.003 0.000 2.557 203 G HA2 -0.288 3.672 3.960 0.000 0.000 0.292 203 G HA3 -0.288 3.672 3.960 0.000 0.000 0.292 203 G C 0.384 175.283 174.900 -0.001 0.000 1.162 203 G CA 0.565 45.664 45.100 -0.002 0.000 0.964 203 G HN 0.554 nan 8.290 nan 0.000 0.541 204 D N 0.266 120.666 120.400 -0.000 0.000 2.240 204 D HA 0.170 4.810 4.640 0.000 0.000 0.206 204 D C 1.500 177.801 176.300 0.002 0.000 0.963 204 D CA 0.366 54.367 54.000 0.001 0.000 0.863 204 D CB -0.129 40.672 40.800 0.001 0.000 0.973 204 D HN 0.350 nan 8.370 nan 0.000 0.501 205 L N 2.029 123.253 121.223 0.003 0.000 2.525 205 L HA 0.033 4.373 4.340 0.000 0.000 0.278 205 L C -0.213 176.660 176.870 0.004 0.000 1.218 205 L CA 0.461 55.304 54.840 0.005 0.000 0.878 205 L CB 0.383 42.446 42.059 0.007 0.000 1.127 205 L HN -0.183 nan 8.230 nan 0.000 0.492 206 D N 5.319 125.723 120.400 0.006 0.000 2.168 206 D HA 0.406 5.046 4.640 0.000 0.000 0.246 206 D C -0.674 175.631 176.300 0.008 0.000 1.050 206 D CA 0.033 54.036 54.000 0.005 0.000 0.857 206 D CB 1.554 42.357 40.800 0.005 0.000 1.169 206 D HN 0.477 nan 8.370 nan 0.000 0.453 207 L N 1.849 123.072 121.223 0.000 0.000 2.342 207 L HA 0.357 4.698 4.340 0.000 0.000 0.276 207 L C 0.209 177.071 176.870 -0.013 0.000 0.997 207 L CA -0.292 54.545 54.840 -0.004 0.000 0.838 207 L CB 2.042 44.092 42.059 -0.016 0.000 1.224 207 L HN 0.200 nan 8.230 nan 0.000 0.416 208 T N 2.978 117.530 114.554 -0.004 0.000 2.906 208 T HA 0.696 5.046 4.350 0.000 0.000 0.295 208 T C -2.526 172.160 174.700 -0.024 0.000 1.075 208 T CA -1.324 60.769 62.100 -0.012 0.000 1.005 208 T CB 1.856 70.728 68.868 0.008 0.000 1.136 208 T HN 0.278 nan 8.240 nan 0.000 0.498 209 P HA 0.304 nan 4.420 nan 0.000 0.272 209 P C 0.476 177.799 177.300 0.038 0.000 1.240 209 P CA -0.471 62.561 63.100 -0.114 0.000 0.791 209 P CB 0.247 31.890 31.700 -0.094 0.000 0.978 210 F N -0.056 119.889 119.950 -0.010 0.000 2.333 210 F HA 0.152 4.680 4.527 0.000 0.000 0.300 210 F C 1.763 177.555 175.800 -0.013 0.000 1.083 210 F CA 1.269 59.263 58.000 -0.010 0.000 1.395 210 F CB -1.141 37.854 39.000 -0.009 0.000 1.056 210 F HN 0.584 nan 8.300 nan 0.000 0.529 211 G N -1.265 107.637 108.800 0.170 0.000 2.351 211 G HA2 0.207 4.168 3.960 0.000 0.000 0.279 211 G HA3 0.207 4.168 3.960 0.000 0.000 0.279 211 G C -1.483 173.439 174.900 0.037 0.000 1.297 211 G CA -1.018 44.132 45.100 0.083 0.000 0.886 211 G HN -0.122 nan 8.290 nan 0.000 0.493 212 Q N -0.430 119.380 119.800 0.017 0.000 2.394 212 Q HA 0.525 4.865 4.340 0.000 0.000 0.248 212 Q C 1.080 177.075 176.000 -0.010 0.000 0.992 212 Q CA 1.784 57.582 55.803 -0.008 0.000 0.888 212 Q CB 1.104 29.830 28.738 -0.021 0.000 1.257 212 Q HN 2.167 nan 8.270 nan 0.000 0.462 213 G N 0.252 109.036 108.800 -0.026 0.000 2.227 213 G HA2 -0.164 3.797 3.960 0.000 0.000 0.168 213 G HA3 -0.164 3.797 3.960 0.000 0.000 0.168 213 G C 0.637 175.532 174.900 -0.010 0.000 1.006 213 G CA 0.262 45.348 45.100 -0.024 0.000 0.684 213 G HN 0.735 nan 8.290 nan 0.000 0.489 214 A N 0.764 123.567 122.820 -0.027 0.000 2.067 214 A HA 0.482 4.802 4.320 0.000 0.000 0.217 214 A C 2.554 180.120 177.584 -0.030 0.000 1.156 214 A CA 1.999 54.011 52.037 -0.041 0.000 0.683 214 A CB -0.650 18.304 19.000 -0.076 0.000 0.808 214 A HN 1.474 nan 8.150 nan 0.000 0.455 215 G N -0.283 108.501 108.800 -0.027 0.000 2.501 215 G HA2 0.022 3.982 3.960 0.000 0.000 0.220 215 G HA3 0.022 3.982 3.960 0.000 0.000 0.220 215 G C 1.204 176.107 174.900 0.006 0.000 1.114 215 G CA 1.024 46.107 45.100 -0.027 0.000 0.757 215 G HN 0.676 nan 8.290 nan 0.000 0.559 216 G N -0.315 108.518 108.800 0.054 0.000 2.985 216 G HA2 0.268 4.228 3.960 0.000 0.000 0.209 216 G HA3 0.268 4.228 3.960 0.000 0.000 0.209 216 G C 0.500 175.430 174.900 0.051 0.000 1.165 216 G CA -0.451 44.724 45.100 0.124 0.000 0.776 216 G HN 0.378 nan 8.290 nan 0.000 0.541 217 L N 1.141 122.371 121.223 0.011 0.000 2.534 217 L HA 0.487 4.827 4.340 0.000 0.000 0.271 217 L C 1.240 178.106 176.870 -0.006 0.000 1.178 217 L CA 1.616 56.453 54.840 -0.004 0.000 0.907 217 L CB 0.602 42.643 42.059 -0.030 0.000 1.164 217 L HN 0.271 nan 8.230 nan 0.000 0.482 218 G N 3.666 112.474 108.800 0.014 0.000 2.617 218 G HA2 -0.208 3.752 3.960 0.000 0.000 0.197 218 G HA3 -0.208 3.752 3.960 0.000 0.000 0.197 218 G C -0.164 174.803 174.900 0.111 0.000 1.017 218 G CA -0.134 44.994 45.100 0.046 0.000 0.713 218 G HN 0.675 nan 8.290 nan 0.000 0.481 219 L N 4.741 125.981 121.223 0.030 0.000 2.584 219 L HA 0.454 4.794 4.340 0.000 0.000 0.272 219 L C -1.081 175.767 176.870 -0.036 0.000 1.195 219 L CA -1.218 53.580 54.840 -0.069 0.000 0.920 219 L CB -0.001 41.965 42.059 -0.156 0.000 1.173 219 L HN 0.223 nan 8.230 nan 0.000 0.489 220 P HA 0.277 nan 4.420 nan 0.000 0.276 220 P C -0.017 177.236 177.300 -0.078 0.000 1.244 220 P CA -0.403 62.670 63.100 -0.045 0.000 0.801 220 P CB 1.226 32.902 31.700 -0.040 0.000 1.006 221 G N 0.302 109.046 108.800 -0.093 0.000 2.944 221 G HA2 0.065 4.025 3.960 0.000 0.000 0.223 221 G HA3 0.065 4.025 3.960 0.000 0.000 0.223 221 G C 0.129 174.826 174.900 -0.337 0.000 1.071 221 G CA -0.083 44.923 45.100 -0.157 0.000 0.806 221 G HN 0.633 nan 8.290 nan 0.000 0.538 222 D N -0.576 119.671 120.400 -0.255 0.000 2.312 222 D HA 0.180 4.820 4.640 0.000 0.000 0.244 222 D C 0.269 176.357 176.300 -0.354 0.000 1.328 222 D CA -0.218 53.601 54.000 -0.301 0.000 0.965 222 D CB 0.350 41.089 40.800 -0.101 0.000 1.140 222 D HN -0.027 nan 8.370 nan 0.000 0.523 223 F N -1.974 117.992 119.950 0.026 0.000 2.706 223 F HA 0.255 4.782 4.527 0.000 0.000 0.313 223 F C 1.020 176.831 175.800 0.018 0.000 1.096 223 F CA -0.518 57.497 58.000 0.024 0.000 1.219 223 F CB -0.160 38.855 39.000 0.024 0.000 1.051 223 F HN 0.222 nan 8.300 nan 0.000 0.568 224 T N 3.463 118.113 114.554 0.159 0.000 2.872 224 T HA -0.100 4.250 4.350 0.000 0.000 0.292 224 T C -1.369 173.400 174.700 0.115 0.000 1.036 224 T CA -0.267 61.894 62.100 0.101 0.000 1.136 224 T CB 0.820 69.726 68.868 0.063 0.000 1.052 224 T HN -0.038 nan 8.240 nan 0.000 0.512 225 P HA -0.097 nan 4.420 nan 0.000 0.218 225 P C 1.638 179.046 177.300 0.180 0.000 1.148 225 P CA 1.030 64.207 63.100 0.128 0.000 0.822 225 P CB -0.005 31.767 31.700 0.119 0.000 0.784 226 S N -0.746 115.069 115.700 0.191 0.000 2.402 226 S HA -0.043 4.427 4.470 0.000 0.000 0.229 226 S C 2.062 176.788 174.600 0.210 0.000 1.021 226 S CA 1.079 59.456 58.200 0.295 0.000 0.974 226 S CB -1.274 62.068 63.200 0.235 0.000 0.800 226 S HN 0.112 nan 8.310 nan 0.000 0.484 227 A N 1.991 124.877 122.820 0.110 0.000 1.903 227 A HA 0.220 4.540 4.320 0.000 0.000 0.213 227 A C 2.332 179.934 177.584 0.031 0.000 1.185 227 A CA 0.672 52.718 52.037 0.016 0.000 0.628 227 A CB -0.478 18.514 19.000 -0.013 0.000 0.830 227 A HN 0.442 nan 8.150 nan 0.000 0.446 228 R N -1.716 118.838 120.500 0.090 0.000 2.091 228 R HA -0.149 4.191 4.340 0.000 0.000 0.238 228 R C 1.913 178.244 176.300 0.052 0.000 1.136 228 R CA 1.750 57.906 56.100 0.094 0.000 0.959 228 R CB -0.480 29.898 30.300 0.130 0.000 0.856 228 R HN 0.558 nan 8.270 nan 0.000 0.437 229 F N 1.097 121.002 119.950 -0.075 0.000 2.161 229 F HA -0.176 4.351 4.527 0.000 0.000 0.300 229 F C 1.839 177.580 175.800 -0.097 0.000 1.089 229 F CA 1.376 59.294 58.000 -0.136 0.000 1.282 229 F CB -0.104 38.708 39.000 -0.313 0.000 1.010 229 F HN -0.041 nan 8.300 nan 0.000 0.485 230 L N -0.444 120.868 121.223 0.147 0.000 2.072 230 L HA -0.165 4.175 4.340 0.000 0.000 0.205 230 L C 2.683 179.502 176.870 -0.086 0.000 1.079 230 L CA 1.230 56.102 54.840 0.053 0.000 0.752 230 L CB -0.445 41.496 42.059 -0.197 0.000 0.906 230 L HN 0.015 nan 8.230 nan 0.000 0.436 231 R N -0.899 119.482 120.500 -0.197 0.000 2.073 231 R HA -0.095 4.245 4.340 0.000 0.000 0.229 231 R C 2.153 178.274 176.300 -0.299 0.000 1.120 231 R CA 1.099 56.960 56.100 -0.398 0.000 0.967 231 R CB -0.342 29.841 30.300 -0.195 0.000 0.862 231 R HN 0.199 nan 8.270 nan 0.000 0.436 232 V N 1.062 120.880 119.914 -0.159 0.000 2.427 232 V HA -0.215 3.905 4.120 0.000 0.000 0.248 232 V C 2.444 178.418 176.094 -0.200 0.000 1.051 232 V CA 1.938 64.160 62.300 -0.129 0.000 1.048 232 V CB -0.661 31.058 31.823 -0.173 0.000 0.666 232 V HN 0.370 nan 8.190 nan 0.000 0.456 233 A N -1.138 121.485 122.820 -0.329 0.000 1.873 233 A HA -0.196 4.125 4.320 0.000 0.000 0.215 233 A C 2.085 179.456 177.584 -0.355 0.000 1.186 233 A CA 1.683 53.492 52.037 -0.380 0.000 0.616 233 A CB -0.700 18.038 19.000 -0.437 0.000 0.823 233 A HN 0.536 nan 8.150 nan 0.000 0.442 234 Y N -1.981 118.175 120.300 -0.240 0.000 2.395 234 Y HA -0.128 4.422 4.550 0.000 0.000 0.293 234 Y C 2.030 178.017 175.900 0.145 0.000 1.123 234 Y CA 0.977 58.962 58.100 -0.192 0.000 1.227 234 Y CB -0.215 37.983 38.460 -0.436 0.000 1.012 234 Y HN 0.522 nan 8.280 nan 0.000 0.552 235 W N -0.632 120.752 121.300 0.140 0.000 2.812 235 W HA 0.035 4.695 4.660 0.000 0.000 0.263 235 W C 2.349 178.885 176.519 0.028 0.000 1.284 235 W CA -0.097 57.318 57.345 0.117 0.000 1.430 235 W CB 0.036 29.552 29.460 0.092 0.000 1.088 235 W HN -0.192 nan 8.180 nan 0.000 0.623 236 K N 2.083 122.577 120.400 0.157 0.000 2.063 236 K HA -0.276 4.045 4.320 0.000 0.000 0.208 236 K C 2.020 178.605 176.600 -0.025 0.000 1.048 236 K CA 1.895 58.199 56.287 0.027 0.000 0.928 236 K CB -0.105 32.356 32.500 -0.065 0.000 0.713 236 K HN -0.061 nan 8.250 nan 0.000 0.442 237 K N -0.392 119.940 120.400 -0.114 0.000 2.097 237 K HA -0.149 4.172 4.320 0.000 0.000 0.205 237 K C 1.474 177.890 176.600 -0.307 0.000 1.050 237 K CA 1.576 57.678 56.287 -0.307 0.000 0.938 237 K CB -0.149 32.012 32.500 -0.565 0.000 0.718 237 K HN 0.215 nan 8.250 nan 0.000 0.442 238 Y N 0.372 120.767 120.300 0.158 0.000 2.497 238 Y HA 0.253 4.804 4.550 0.000 0.000 0.265 238 Y C 0.430 176.384 175.900 0.090 0.000 1.111 238 Y CA 0.030 58.219 58.100 0.149 0.000 1.288 238 Y CB -0.118 38.482 38.460 0.233 0.000 1.082 238 Y HN -0.168 nan 8.280 nan 0.000 0.536 239 T N 2.478 117.148 114.554 0.194 0.000 2.946 239 T HA 0.014 4.364 4.350 0.000 0.000 0.311 239 T C 0.238 174.976 174.700 0.063 0.000 1.063 239 T CA -0.403 61.758 62.100 0.102 0.000 1.139 239 T CB 0.175 69.095 68.868 0.087 0.000 0.994 239 T HN 0.336 nan 8.240 nan 0.000 0.547 240 E N 2.812 123.035 120.200 0.038 0.000 2.392 240 E HA 0.113 4.463 4.350 0.000 0.000 0.264 240 E C -0.485 176.124 176.600 0.016 0.000 1.024 240 E CA -0.492 55.924 56.400 0.026 0.000 0.903 240 E CB 0.497 30.205 29.700 0.013 0.000 0.963 240 E HN 0.373 nan 8.360 nan 0.000 0.432 241 K N 1.509 121.916 120.400 0.011 0.000 2.448 241 K HA 0.137 4.457 4.320 0.000 0.000 0.278 241 K C -0.253 176.345 176.600 -0.004 0.000 1.009 241 K CA 0.015 56.303 56.287 0.001 0.000 0.995 241 K CB 0.705 33.206 32.500 0.001 0.000 0.917 241 K HN 0.636 nan 8.250 nan 0.000 0.481 242 A N 3.274 126.087 122.820 -0.013 0.000 2.354 242 A HA 0.053 4.373 4.320 0.000 0.000 0.281 242 A C 1.159 178.732 177.584 -0.018 0.000 1.174 242 A CA -0.405 51.619 52.037 -0.021 0.000 0.828 242 A CB 0.229 19.204 19.000 -0.041 0.000 1.099 242 A HN 0.904 nan 8.150 nan 0.000 0.516 243 K N 2.405 122.796 120.400 -0.014 0.000 2.296 243 K HA -0.051 4.270 4.320 0.000 0.000 0.200 243 K C 0.314 176.907 176.600 -0.011 0.000 1.048 243 K CA 1.105 57.386 56.287 -0.010 0.000 0.966 243 K CB -0.010 32.487 32.500 -0.006 0.000 0.754 243 K HN 0.766 nan 8.250 nan 0.000 0.466 244 N N 0.091 118.779 118.700 -0.019 0.000 2.972 244 N HA -0.061 4.679 4.740 0.000 0.000 0.262 244 N C 0.162 175.650 175.510 -0.037 0.000 1.478 244 N CA -0.511 52.528 53.050 -0.019 0.000 0.841 244 N CB 1.518 39.998 38.487 -0.012 0.000 1.512 244 N HN 0.048 nan 8.380 nan 0.000 0.548 245 E N -0.007 120.175 120.200 -0.029 0.000 2.106 245 E HA -0.100 4.250 4.350 0.000 0.000 0.192 245 E C 0.678 177.209 176.600 -0.115 0.000 0.984 245 E CA 1.659 58.031 56.400 -0.047 0.000 0.806 245 E CB -0.115 29.591 29.700 0.011 0.000 0.750 245 E HN 0.651 nan 8.360 nan 0.000 0.458 246 T N 0.787 115.290 114.554 -0.085 0.000 2.737 246 T HA -0.128 4.222 4.350 0.000 0.000 0.265 246 T C 1.503 176.114 174.700 -0.148 0.000 1.038 246 T CA 1.419 63.446 62.100 -0.122 0.000 1.144 246 T CB -0.199 68.635 68.868 -0.056 0.000 0.866 246 T HN 0.271 nan 8.240 nan 0.000 0.434 247 E N 0.080 120.222 120.200 -0.097 0.000 2.265 247 E HA -0.069 4.281 4.350 0.000 0.000 0.196 247 E C 2.291 178.820 176.600 -0.118 0.000 0.996 247 E CA 0.640 56.991 56.400 -0.083 0.000 0.832 247 E CB -0.187 29.486 29.700 -0.045 0.000 0.756 247 E HN 0.538 nan 8.360 nan 0.000 0.491 248 G N 0.366 109.073 108.800 -0.155 0.000 2.396 248 G HA2 -0.171 3.789 3.960 0.000 0.000 0.214 248 G HA3 -0.171 3.789 3.960 0.000 0.000 0.214 248 G C 1.662 176.383 174.900 -0.299 0.000 1.166 248 G CA 0.363 45.355 45.100 -0.180 0.000 0.793 248 G HN 0.123 nan 8.290 nan 0.000 0.533 249 V N 0.821 120.481 119.914 -0.424 0.000 2.427 249 V HA -0.137 3.984 4.120 0.000 0.000 0.248 249 V C 3.035 178.803 176.094 -0.544 0.000 1.051 249 V CA 2.179 64.089 62.300 -0.651 0.000 1.048 249 V CB -0.789 30.546 31.823 -0.813 0.000 0.666 249 V HN 0.327 nan 8.190 nan 0.000 0.456 250 T N 0.203 114.570 114.554 -0.311 0.000 2.737 250 T HA -0.157 4.193 4.350 0.000 0.000 0.265 250 T C 1.771 176.353 174.700 -0.196 0.000 1.038 250 T CA 1.968 63.933 62.100 -0.224 0.000 1.144 250 T CB -0.412 68.379 68.868 -0.128 0.000 0.866 250 T HN 0.611 nan 8.240 nan 0.000 0.434 251 N N 0.850 119.488 118.700 -0.104 0.000 2.043 251 N HA -0.038 4.702 4.740 0.000 0.000 0.193 251 N C 1.874 177.348 175.510 -0.059 0.000 1.037 251 N CA 0.992 54.035 53.050 -0.011 0.000 0.851 251 N CB -0.324 38.150 38.487 -0.021 0.000 1.027 251 N HN 0.242 nan 8.380 nan 0.000 0.422 252 L N -0.001 121.099 121.223 -0.205 0.000 2.189 252 L HA -0.177 4.163 4.340 0.000 0.000 0.214 252 L C 1.568 178.345 176.870 -0.156 0.000 1.097 252 L CA 0.963 55.650 54.840 -0.256 0.000 0.764 252 L CB -0.257 41.541 42.059 -0.435 0.000 0.900 252 L HN 0.196 nan 8.230 nan 0.000 0.436 253 F N -1.853 118.012 119.950 -0.142 0.000 2.619 253 F HA -0.003 4.524 4.527 0.000 0.000 0.293 253 F C 2.544 178.279 175.800 -0.108 0.000 1.119 253 F CA 0.354 58.263 58.000 -0.151 0.000 1.445 253 F CB -0.665 38.207 39.000 -0.213 0.000 1.119 253 F HN 0.084 nan 8.300 nan 0.000 0.573 254 H N -0.280 118.859 119.070 0.115 0.000 2.395 254 H HA 0.042 4.598 4.556 0.000 0.000 0.299 254 H C 2.382 177.750 175.328 0.067 0.000 1.070 254 H CA 1.327 57.410 56.048 0.058 0.000 1.356 254 H CB -0.248 29.520 29.762 0.010 0.000 1.401 254 H HN 0.221 nan 8.280 nan 0.000 0.524 255 I N 0.097 120.781 120.570 0.190 0.000 2.406 255 I HA -0.182 3.988 4.170 0.000 0.000 0.249 255 I C 2.332 178.553 176.117 0.173 0.000 1.122 255 I CA 0.569 61.979 61.300 0.185 0.000 1.431 255 I CB -0.063 38.017 38.000 0.135 0.000 1.087 255 I HN 0.106 nan 8.210 nan 0.000 0.424 256 L N 0.375 121.679 121.223 0.136 0.000 2.217 256 L HA -0.152 4.188 4.340 0.000 0.000 0.211 256 L C 2.804 179.748 176.870 0.124 0.000 1.107 256 L CA 1.377 56.285 54.840 0.113 0.000 0.783 256 L CB -0.472 41.661 42.059 0.125 0.000 0.919 256 L HN 0.407 nan 8.230 nan 0.000 0.442 257 S N -0.192 115.593 115.700 0.142 0.000 2.356 257 S HA -0.214 4.256 4.470 0.000 0.000 0.223 257 S C 2.199 176.902 174.600 0.171 0.000 1.032 257 S CA 1.386 59.661 58.200 0.125 0.000 1.005 257 S CB -0.625 62.653 63.200 0.131 0.000 0.867 257 S HN 0.550 nan 8.310 nan 0.000 0.449 258 S N 1.541 117.371 115.700 0.216 0.000 2.461 258 S HA -0.108 4.363 4.470 0.000 0.000 0.246 258 S C 1.557 176.345 174.600 0.313 0.000 1.007 258 S CA 1.182 59.549 58.200 0.278 0.000 0.976 258 S CB -1.050 62.397 63.200 0.412 0.000 0.763 258 S HN 1.326 nan 8.310 nan 0.000 0.508 259 V N -1.794 118.282 119.914 0.270 0.000 3.346 259 V HA 0.366 4.486 4.120 0.000 0.000 0.309 259 V C 0.300 176.471 176.094 0.128 0.000 1.457 259 V CA -0.495 61.989 62.300 0.308 0.000 1.069 259 V CB -0.914 31.019 31.823 0.183 0.000 0.944 259 V HN 0.502 nan 8.190 nan 0.000 0.449 260 N N 2.148 120.899 118.700 0.085 0.000 2.468 260 N HA 0.213 4.953 4.740 0.000 0.000 0.265 260 N C -0.572 174.814 175.510 -0.206 0.000 1.199 260 N CA -0.131 52.896 53.050 -0.038 0.000 0.928 260 N CB 0.753 39.246 38.487 0.010 0.000 1.059 260 N HN 0.530 nan 8.380 nan 0.000 0.467 261 I N 5.030 125.397 120.570 -0.339 0.000 2.307 261 I HA 0.265 4.435 4.170 0.000 0.000 0.289 261 I C -2.079 173.959 176.117 -0.131 0.000 1.021 261 I CA -2.139 58.792 61.300 -0.616 0.000 1.224 261 I CB 1.408 39.013 38.000 -0.659 0.000 1.376 261 I HN 0.328 nan 8.210 nan 0.000 0.470 262 P HA 0.033 nan 4.420 nan 0.000 0.269 262 P C -0.573 176.749 177.300 0.036 0.000 1.215 262 P CA -0.330 62.868 63.100 0.165 0.000 0.780 262 P CB 0.458 32.245 31.700 0.145 0.000 0.898 263 K N 1.787 122.143 120.400 -0.073 0.000 2.436 263 K HA 0.216 4.536 4.320 0.000 0.000 0.282 263 K C 1.240 177.791 176.600 -0.082 0.000 1.044 263 K CA 1.136 57.265 56.287 -0.263 0.000 1.028 263 K CB -0.520 31.698 32.500 -0.470 0.000 0.919 263 K HN 0.861 nan 8.250 nan 0.000 0.474 264 G N 1.155 109.927 108.800 -0.047 0.000 2.284 264 G HA2 -0.315 3.645 3.960 0.000 0.000 0.216 264 G HA3 -0.315 3.645 3.960 0.000 0.000 0.216 264 G C 0.732 175.647 174.900 0.025 0.000 1.009 264 G CA 0.147 45.240 45.100 -0.011 0.000 0.625 264 G HN 0.530 nan 8.290 nan 0.000 0.501 265 V N -0.565 119.381 119.914 0.053 0.000 3.217 265 V HA 0.550 4.670 4.120 0.000 0.000 0.264 265 V C 0.812 176.973 176.094 0.111 0.000 1.135 265 V CA 1.061 63.422 62.300 0.101 0.000 1.142 265 V CB 0.320 32.255 31.823 0.186 0.000 0.754 265 V HN 0.665 nan 8.190 nan 0.000 0.484 266 V N 2.739 122.695 119.914 0.069 0.000 2.443 266 V HA 0.511 4.632 4.120 0.000 0.000 0.293 266 V C -0.295 175.807 176.094 0.014 0.000 1.021 266 V CA -0.526 61.806 62.300 0.053 0.000 0.848 266 V CB 1.542 33.392 31.823 0.044 0.000 0.998 266 V HN 0.304 nan 8.190 nan 0.000 0.424 267 L N 3.733 124.961 121.223 0.009 0.000 2.322 267 L HA 0.705 5.045 4.340 0.000 0.000 0.269 267 L C 0.710 177.564 176.870 -0.027 0.000 1.012 267 L CA -0.508 54.325 54.840 -0.010 0.000 0.815 267 L CB 2.474 44.532 42.059 -0.003 0.000 1.295 267 L HN 0.737 nan 8.230 nan 0.000 0.438 268 T N -3.039 111.489 114.554 -0.043 0.000 2.881 268 T HA 0.132 4.483 4.350 0.000 0.000 0.278 268 T C 1.083 175.761 174.700 -0.036 0.000 0.982 268 T CA -0.788 61.280 62.100 -0.054 0.000 0.989 268 T CB 0.829 69.650 68.868 -0.079 0.000 1.058 268 T HN 0.713 nan 8.240 nan 0.000 0.529 269 N N 0.568 119.246 118.700 -0.036 0.000 2.364 269 N HA -0.169 4.571 4.740 0.000 0.000 0.183 269 N C 1.157 176.655 175.510 -0.021 0.000 1.022 269 N CA 0.970 54.004 53.050 -0.026 0.000 0.883 269 N CB -0.145 38.325 38.487 -0.028 0.000 0.965 269 N HN 0.741 nan 8.380 nan 0.000 0.438 270 E N 0.298 120.484 120.200 -0.023 0.000 2.107 270 E HA 0.044 4.394 4.350 0.000 0.000 0.191 270 E C 1.119 177.713 176.600 -0.011 0.000 0.982 270 E CA 1.114 57.506 56.400 -0.014 0.000 0.809 270 E CB -0.066 29.627 29.700 -0.012 0.000 0.756 270 E HN 0.595 nan 8.360 nan 0.000 0.459 271 G N 0.567 109.357 108.800 -0.016 0.000 2.173 271 G HA2 -0.175 3.785 3.960 0.000 0.000 0.142 271 G HA3 -0.175 3.785 3.960 0.000 0.000 0.142 271 G C -0.201 174.694 174.900 -0.008 0.000 1.019 271 G CA -0.452 44.643 45.100 -0.010 0.000 0.699 271 G HN 0.052 nan 8.290 nan 0.000 0.495 272 K N 1.043 121.434 120.400 -0.014 0.000 2.118 272 K HA 0.540 4.861 4.320 0.000 0.000 0.264 272 K C 0.289 176.884 176.600 -0.008 0.000 1.000 272 K CA -0.242 56.042 56.287 -0.006 0.000 0.929 272 K CB 0.809 33.302 32.500 -0.010 0.000 1.021 272 K HN 0.070 nan 8.250 nan 0.000 0.463 273 T N 1.500 116.069 114.554 0.025 0.000 2.901 273 T HA -0.002 4.348 4.350 0.000 0.000 0.301 273 T C -0.336 174.398 174.700 0.056 0.000 1.012 273 T CA -0.059 62.072 62.100 0.052 0.000 1.135 273 T CB 0.426 69.341 68.868 0.079 0.000 0.936 273 T HN 0.448 nan 8.240 nan 0.000 0.539 274 D N 2.398 122.796 120.400 -0.002 0.000 2.392 274 D HA 0.399 5.039 4.640 0.000 0.000 0.228 274 D C -0.888 175.386 176.300 -0.042 0.000 1.074 274 D CA -0.613 53.320 54.000 -0.111 0.000 0.838 274 D CB 0.238 40.935 40.800 -0.172 0.000 1.067 274 D HN 0.553 nan 8.370 nan 0.000 0.511 275 Y N -0.508 119.686 120.300 -0.176 0.000 2.638 275 Y HA 0.620 5.171 4.550 0.000 0.000 0.339 275 Y C -0.490 175.325 175.900 -0.141 0.000 1.084 275 Y CA -1.282 56.695 58.100 -0.205 0.000 1.068 275 Y CB 0.757 39.018 38.460 -0.332 0.000 1.294 275 Y HN 0.002 nan 8.280 nan 0.000 0.480 276 T N 3.418 118.034 114.554 0.103 0.000 2.738 276 T HA 0.280 4.630 4.350 0.000 0.000 0.294 276 T C 1.232 176.061 174.700 0.215 0.000 0.914 276 T CA -0.173 61.962 62.100 0.059 0.000 1.052 276 T CB -0.258 68.645 68.868 0.059 0.000 0.897 276 T HN 0.653 nan 8.240 nan 0.000 0.522 277 I N 1.963 122.555 120.570 0.036 0.000 2.716 277 I HA 0.157 4.327 4.170 0.000 0.000 0.259 277 I C 0.519 176.757 176.117 0.202 0.000 1.172 277 I CA 0.297 61.710 61.300 0.188 0.000 1.478 277 I CB -0.171 37.907 38.000 0.131 0.000 1.104 277 I HN 0.654 nan 8.210 nan 0.000 0.439 278 Y N -0.564 119.748 120.300 0.021 0.000 2.750 278 Y HA 0.622 5.172 4.550 0.000 0.000 0.335 278 Y C -0.900 175.003 175.900 0.005 0.000 1.252 278 Y CA -1.429 56.645 58.100 -0.043 0.000 1.064 278 Y CB 1.201 39.595 38.460 -0.109 0.000 1.321 278 Y HN -0.174 nan 8.280 nan 0.000 0.451 279 T N 1.111 115.764 114.554 0.164 0.000 3.172 279 T HA 0.699 5.049 4.350 0.000 0.000 0.320 279 T C -1.427 173.464 174.700 0.317 0.000 1.085 279 T CA 0.095 62.247 62.100 0.087 0.000 1.052 279 T CB 0.737 69.561 68.868 -0.074 0.000 1.107 279 T HN 1.462 nan 8.240 nan 0.000 0.458 280 S N 2.739 118.706 115.700 0.444 0.000 2.634 280 S HA 1.003 5.473 4.470 0.000 0.000 0.296 280 S C -0.479 174.252 174.600 0.217 0.000 1.104 280 S CA -0.802 57.640 58.200 0.403 0.000 0.920 280 S CB 1.816 65.166 63.200 0.250 0.000 1.111 280 S HN 1.575 nan 8.310 nan 0.000 0.493 281 A N 0.803 123.642 122.820 0.032 0.000 2.515 281 A HA 0.855 5.175 4.320 0.000 0.000 0.298 281 A C -1.209 176.435 177.584 0.100 0.000 1.059 281 A CA -0.888 51.096 52.037 -0.089 0.000 0.698 281 A CB 1.296 20.043 19.000 -0.421 0.000 1.289 281 A HN 0.791 nan 8.150 nan 0.000 0.404 282 M N 0.675 120.402 119.600 0.212 0.000 2.550 282 M HA 0.562 5.042 4.480 0.000 0.000 0.292 282 M C -0.778 175.689 176.300 0.278 0.000 1.221 282 M CA -0.232 55.269 55.300 0.336 0.000 0.873 282 M CB 2.221 35.084 32.600 0.438 0.000 1.727 282 M HN 0.675 nan 8.290 nan 0.000 0.459 283 C N 0.937 120.403 119.300 0.277 0.000 2.417 283 C HA 0.842 5.302 4.460 0.000 0.000 0.324 283 C C 1.420 176.500 174.990 0.150 0.000 1.240 283 C CA -0.080 59.055 59.018 0.195 0.000 1.632 283 C CB 0.852 28.716 27.740 0.207 0.000 2.241 283 C HN 1.042 nan 8.230 nan 0.000 0.499 284 A N 3.114 125.999 122.820 0.109 0.000 1.897 284 A HA -0.085 4.235 4.320 0.000 0.000 0.215 284 A C 1.886 179.506 177.584 0.061 0.000 1.181 284 A CA 1.569 53.651 52.037 0.076 0.000 0.620 284 A CB -0.325 18.708 19.000 0.055 0.000 0.821 284 A HN 0.900 nan 8.150 nan 0.000 0.443 285 Q N -0.020 119.817 119.800 0.060 0.000 2.163 285 Q HA -0.022 4.318 4.340 0.000 0.000 0.198 285 Q C 2.263 178.294 176.000 0.053 0.000 0.954 285 Q CA 1.771 57.602 55.803 0.047 0.000 0.851 285 Q CB -0.153 28.610 28.738 0.040 0.000 0.928 285 Q HN 0.766 nan 8.270 nan 0.000 0.459 286 S N -0.702 115.041 115.700 0.072 0.000 2.524 286 S HA 0.146 4.616 4.470 0.000 0.000 0.216 286 S C 0.228 174.869 174.600 0.069 0.000 0.987 286 S CA -0.112 58.129 58.200 0.068 0.000 0.909 286 S CB 0.087 63.334 63.200 0.080 0.000 0.781 286 S HN 0.205 nan 8.310 nan 0.000 0.521 287 K N 1.393 121.846 120.400 0.087 0.000 3.077 287 K HA -0.124 4.196 4.320 0.000 0.000 0.264 287 K C -1.017 175.639 176.600 0.093 0.000 1.008 287 K CA 0.562 56.908 56.287 0.099 0.000 0.740 287 K CB -1.945 30.603 32.500 0.081 0.000 1.273 287 K HN 0.426 nan 8.250 nan 0.000 0.477 288 N N 0.513 119.265 118.700 0.088 0.000 2.509 288 N HA 0.266 5.006 4.740 0.000 0.000 0.287 288 N C -0.951 174.595 175.510 0.060 0.000 1.121 288 N CA -0.231 52.798 53.050 -0.035 0.000 0.977 288 N CB 0.700 39.056 38.487 -0.218 0.000 1.167 288 N HN 0.203 nan 8.380 nan 0.000 0.476 289 Y N 1.768 121.967 120.300 -0.168 0.000 2.331 289 Y HA 0.371 4.921 4.550 0.000 0.000 0.334 289 Y C -1.299 174.552 175.900 -0.081 0.000 0.960 289 Y CA -0.765 57.350 58.100 0.025 0.000 1.130 289 Y CB 0.646 39.181 38.460 0.126 0.000 1.164 289 Y HN 0.422 nan 8.280 nan 0.000 0.458 290 Y N 6.581 126.809 120.300 -0.120 0.000 2.468 290 Y HA 0.610 5.160 4.550 0.000 0.000 0.342 290 Y C -0.718 175.173 175.900 -0.015 0.000 1.021 290 Y CA -1.250 56.826 58.100 -0.040 0.000 1.079 290 Y CB 1.509 39.954 38.460 -0.025 0.000 1.226 290 Y HN 0.538 nan 8.280 nan 0.000 0.460 291 F N -0.331 119.692 119.950 0.123 0.000 2.686 291 F HA 0.852 5.379 4.527 0.000 0.000 0.311 291 F C -1.651 174.137 175.800 -0.020 0.000 1.128 291 F CA -1.321 56.724 58.000 0.076 0.000 0.946 291 F CB 2.064 41.105 39.000 0.068 0.000 1.336 291 F HN 0.375 nan 8.300 nan 0.000 0.457 292 K N 1.947 122.380 120.400 0.054 0.000 2.508 292 K HA 0.819 5.139 4.320 0.000 0.000 0.260 292 K C -2.066 174.513 176.600 -0.034 0.000 0.949 292 K CA -0.689 55.478 56.287 -0.199 0.000 0.834 292 K CB 2.440 34.617 32.500 -0.537 0.000 1.365 292 K HN 0.859 nan 8.250 nan 0.000 0.437 293 L N 1.931 123.087 121.223 -0.112 0.000 2.257 293 L HA 0.444 4.784 4.340 0.000 0.000 0.257 293 L C 0.645 177.472 176.870 -0.072 0.000 1.033 293 L CA -0.982 53.795 54.840 -0.105 0.000 0.835 293 L CB 0.602 42.514 42.059 -0.244 0.000 1.398 293 L HN 0.693 nan 8.230 nan 0.000 0.429 294 Y N 0.554 120.816 120.300 -0.063 0.000 2.128 294 Y HA -0.225 4.325 4.550 0.000 0.000 0.284 294 Y C 1.736 177.604 175.900 -0.054 0.000 1.154 294 Y CA 1.995 60.079 58.100 -0.028 0.000 1.149 294 Y CB 0.151 38.642 38.460 0.052 0.000 0.976 294 Y HN 0.578 nan 8.280 nan 0.000 0.505 295 D N -0.411 120.013 120.400 0.041 0.000 2.340 295 D HA 0.021 4.661 4.640 0.000 0.000 0.220 295 D C -0.327 175.931 176.300 -0.070 0.000 1.039 295 D CA 0.423 54.423 54.000 -0.000 0.000 0.866 295 D CB -0.294 40.558 40.800 0.086 0.000 0.913 295 D HN 0.330 nan 8.370 nan 0.000 0.523 296 N N -0.483 118.150 118.700 -0.111 0.000 2.455 296 N HA 0.009 4.749 4.740 0.000 0.000 0.285 296 N C -0.206 175.207 175.510 -0.162 0.000 1.080 296 N CA -0.359 52.621 53.050 -0.116 0.000 0.932 296 N CB 1.515 39.954 38.487 -0.081 0.000 1.610 296 N HN -0.231 nan 8.380 nan 0.000 0.493 297 S N 2.650 118.252 115.700 -0.164 0.000 2.575 297 S HA 0.231 4.701 4.470 0.000 0.000 0.237 297 S C 0.333 174.825 174.600 -0.181 0.000 0.975 297 S CA -0.530 57.554 58.200 -0.194 0.000 0.960 297 S CB -0.116 62.977 63.200 -0.179 0.000 0.822 297 S HN 0.584 nan 8.310 nan 0.000 0.472 298 R N 1.466 121.866 120.500 -0.166 0.000 2.229 298 R HA 0.478 4.818 4.340 0.000 0.000 0.328 298 R C -0.831 175.346 176.300 -0.206 0.000 1.009 298 R CA -0.710 55.298 56.100 -0.154 0.000 0.864 298 R CB 0.449 30.677 30.300 -0.120 0.000 1.085 298 R HN 0.387 nan 8.270 nan 0.000 0.453 299 I N 3.131 123.598 120.570 -0.170 0.000 2.587 299 I HA -0.019 4.151 4.170 0.000 0.000 0.284 299 I C 0.368 176.342 176.117 -0.237 0.000 1.134 299 I CA 0.628 61.820 61.300 -0.180 0.000 1.410 299 I CB 1.215 39.227 38.000 0.020 0.000 1.392 299 I HN 0.509 nan 8.210 nan 0.000 0.545 300 S N 4.840 120.228 115.700 -0.521 0.000 2.541 300 S HA 0.783 5.253 4.470 0.000 0.000 0.283 300 S C -0.154 174.215 174.600 -0.385 0.000 1.196 300 S CA -0.620 57.274 58.200 -0.510 0.000 1.062 300 S CB 1.519 64.270 63.200 -0.749 0.000 1.009 300 S HN 0.713 nan 8.310 nan 0.000 0.502 301 A N 2.080 124.765 122.820 -0.225 0.000 2.393 301 A HA 0.745 5.065 4.320 0.000 0.000 0.306 301 A C -0.527 176.928 177.584 -0.215 0.000 1.050 301 A CA -0.780 51.125 52.037 -0.220 0.000 0.724 301 A CB 1.110 19.910 19.000 -0.334 0.000 1.248 301 A HN 0.966 nan 8.150 nan 0.000 0.424 302 V N 0.188 120.010 119.914 -0.154 0.000 2.581 302 V HA 0.848 4.969 4.120 0.000 0.000 0.303 302 V C 0.024 176.065 176.094 -0.089 0.000 1.041 302 V CA -0.359 61.845 62.300 -0.160 0.000 0.907 302 V CB 1.553 33.295 31.823 -0.136 0.000 0.994 302 V HN 0.987 nan 8.190 nan 0.000 0.442 303 S N 3.492 119.157 115.700 -0.058 0.000 2.422 303 S HA 0.404 4.874 4.470 0.000 0.000 0.308 303 S C 0.574 175.191 174.600 0.028 0.000 1.097 303 S CA -0.494 57.694 58.200 -0.021 0.000 1.099 303 S CB 0.868 64.056 63.200 -0.021 0.000 0.976 303 S HN 1.072 nan 8.310 nan 0.000 0.471 304 L N 6.462 127.711 121.223 0.042 0.000 2.083 304 L HA 0.021 4.362 4.340 0.000 0.000 0.209 304 L C 1.964 178.858 176.870 0.041 0.000 1.083 304 L CA 1.819 56.689 54.840 0.049 0.000 0.752 304 L CB -0.410 41.684 42.059 0.058 0.000 0.899 304 L HN 0.627 nan 8.230 nan 0.000 0.433 305 M N 0.385 120.008 119.600 0.039 0.000 2.159 305 M HA 0.016 4.496 4.480 0.000 0.000 0.263 305 M C 1.637 177.956 176.300 0.031 0.000 1.063 305 M CA 1.265 56.587 55.300 0.035 0.000 1.110 305 M CB -1.459 31.163 32.600 0.038 0.000 1.374 305 M HN 0.416 nan 8.290 nan 0.000 0.411 306 A N 0.606 123.444 122.820 0.030 0.000 3.202 306 A HA 0.304 4.624 4.320 0.000 0.000 0.258 306 A C 0.102 177.709 177.584 0.037 0.000 1.572 306 A CA -0.049 52.006 52.037 0.030 0.000 1.241 306 A CB -0.459 18.556 19.000 0.026 0.000 1.127 306 A HN 0.258 nan 8.150 nan 0.000 0.648 307 E N -0.139 120.081 120.200 0.033 0.000 2.446 307 E HA 0.157 4.508 4.350 0.000 0.000 0.276 307 E C -1.117 175.492 176.600 0.014 0.000 0.969 307 E CA -0.895 55.522 56.400 0.029 0.000 0.800 307 E CB 0.976 30.698 29.700 0.036 0.000 1.341 307 E HN 0.306 nan 8.360 nan 0.000 0.460 308 N N 2.105 120.807 118.700 0.004 0.000 2.410 308 N HA -0.021 4.720 4.740 0.000 0.000 0.281 308 N C 0.464 175.969 175.510 -0.010 0.000 1.241 308 N CA 0.043 53.092 53.050 -0.002 0.000 0.998 308 N CB 0.102 38.584 38.487 -0.008 0.000 1.376 308 N HN 0.242 nan 8.380 nan 0.000 0.490 309 L N 3.106 124.329 121.223 -0.001 0.000 2.610 309 L HA 0.083 4.423 4.340 0.000 0.000 0.232 309 L C 1.035 177.903 176.870 -0.003 0.000 1.149 309 L CA 0.858 55.697 54.840 -0.002 0.000 0.872 309 L CB -0.889 41.181 42.059 0.019 0.000 0.992 309 L HN 0.535 nan 8.230 nan 0.000 0.447 310 N N -1.562 117.137 118.700 -0.001 0.000 2.241 310 N HA 0.123 4.863 4.740 0.000 0.000 0.238 310 N C -0.595 174.920 175.510 0.007 0.000 1.244 310 N CA -0.003 53.050 53.050 0.006 0.000 0.880 310 N CB 0.538 39.029 38.487 0.006 0.000 1.179 310 N HN 0.053 nan 8.380 nan 0.000 0.513 311 S N 0.095 115.802 115.700 0.013 0.000 2.590 311 S HA 0.000 4.470 4.470 0.000 0.000 0.286 311 S C 0.589 175.202 174.600 0.021 0.000 1.147 311 S CA -0.682 57.520 58.200 0.004 0.000 0.963 311 S CB 1.002 64.194 63.200 -0.013 0.000 1.124 311 S HN 0.241 nan 8.310 nan 0.000 0.458 312 Q N 3.536 123.344 119.800 0.013 0.000 1.967 312 Q HA -0.128 4.213 4.340 0.000 0.000 0.210 312 Q C -0.434 175.615 176.000 0.083 0.000 1.005 312 Q CA 1.752 57.570 55.803 0.025 0.000 0.862 312 Q CB -0.617 28.122 28.738 0.003 0.000 0.939 312 Q HN 0.765 nan 8.270 nan 0.000 0.417 313 D N 0.151 120.583 120.400 0.054 0.000 2.449 313 D HA 0.461 5.101 4.640 0.000 0.000 0.250 313 D C -0.112 176.154 176.300 -0.056 0.000 1.050 313 D CA -0.732 53.316 54.000 0.080 0.000 1.024 313 D CB 1.093 41.909 40.800 0.027 0.000 1.218 313 D HN 0.155 nan 8.370 nan 0.000 0.566 314 L N 0.464 121.589 121.223 -0.163 0.000 2.467 314 L HA 0.238 4.578 4.340 0.000 0.000 0.270 314 L C 0.273 176.994 176.870 -0.248 0.000 1.205 314 L CA -0.129 54.533 54.840 -0.295 0.000 0.828 314 L CB 0.128 41.955 42.059 -0.386 0.000 1.101 314 L HN 0.144 nan 8.230 nan 0.000 0.479 315 I N 0.536 120.933 120.570 -0.288 0.000 2.460 315 I HA 0.360 4.530 4.170 0.000 0.000 0.298 315 I C 0.104 175.907 176.117 -0.525 0.000 0.989 315 I CA 0.083 61.167 61.300 -0.360 0.000 1.173 315 I CB 1.912 39.733 38.000 -0.298 0.000 1.338 315 I HN 0.490 nan 8.210 nan 0.000 0.456 316 T N 5.965 120.087 114.554 -0.720 0.000 2.861 316 T HA 0.749 5.099 4.350 0.000 0.000 0.287 316 T C -1.293 172.858 174.700 -0.915 0.000 1.003 316 T CA -0.372 61.360 62.100 -0.614 0.000 0.977 316 T CB 0.692 69.360 68.868 -0.334 0.000 0.996 316 T HN 0.274 nan 8.240 nan 0.000 0.448 317 F N 1.469 121.397 119.950 -0.036 0.000 2.722 317 F HA 0.622 5.149 4.527 0.000 0.000 0.336 317 F C -0.167 175.647 175.800 0.023 0.000 1.216 317 F CA -1.144 56.878 58.000 0.036 0.000 1.065 317 F CB 0.878 39.948 39.000 0.118 0.000 1.325 317 F HN 0.347 nan 8.300 nan 0.000 0.524 318 E N 1.479 121.761 120.200 0.136 0.000 6.912 318 E HA -0.135 4.215 4.350 0.000 0.000 0.189 318 E C -1.877 174.950 176.600 0.379 0.000 1.039 318 E CA -0.052 56.461 56.400 0.188 0.000 1.563 318 E CB -0.693 29.118 29.700 0.184 0.000 0.928 318 E HN 0.573 nan 8.360 nan 0.000 0.296 319 W N 2.608 123.969 121.300 0.103 0.000 2.316 319 W HA 0.335 4.995 4.660 0.000 0.000 0.311 319 W C 0.888 177.492 176.519 0.141 0.000 1.217 319 W CA -0.490 56.938 57.345 0.138 0.000 1.199 319 W CB 0.715 30.227 29.460 0.087 0.000 1.202 319 W HN 0.233 nan 8.180 nan 0.000 0.528 320 D N 3.455 124.051 120.400 0.327 0.000 2.524 320 D HA 0.112 4.752 4.640 0.000 0.000 0.222 320 D C 0.308 176.687 176.300 0.131 0.000 1.142 320 D CA -0.163 53.950 54.000 0.188 0.000 0.973 320 D CB 0.156 41.032 40.800 0.127 0.000 1.025 320 D HN 0.241 nan 8.370 nan 0.000 0.519 321 R N 2.696 123.289 120.500 0.155 0.000 4.792 321 R HA 0.128 4.468 4.340 0.000 0.000 0.205 321 R C 0.297 176.646 176.300 0.081 0.000 1.875 321 R CA 0.088 56.260 56.100 0.119 0.000 1.588 321 R CB 0.209 30.613 30.300 0.174 0.000 1.401 321 R HN 0.085 nan 8.270 nan 0.000 0.834 322 K N 1.012 121.443 120.400 0.051 0.000 2.550 322 K HA 0.076 4.396 4.320 0.000 0.000 0.252 322 K C -1.320 175.282 176.600 0.003 0.000 0.943 322 K CA -0.797 55.509 56.287 0.032 0.000 0.806 322 K CB 1.882 34.407 32.500 0.041 0.000 1.289 322 K HN -0.067 nan 8.250 nan 0.000 0.435 323 Q N 2.417 122.210 119.800 -0.011 0.000 2.271 323 Q HA -0.001 4.339 4.340 0.000 0.000 0.273 323 Q C -0.649 175.335 176.000 -0.027 0.000 1.051 323 Q CA 0.542 56.325 55.803 -0.032 0.000 0.901 323 Q CB 0.652 29.366 28.738 -0.041 0.000 1.174 323 Q HN 0.377 nan 8.270 nan 0.000 0.385 324 D N 4.992 125.369 120.400 -0.037 0.000 2.619 324 D HA 0.105 4.745 4.640 0.000 0.000 0.224 324 D C -0.718 175.562 176.300 -0.034 0.000 1.133 324 D CA -0.228 53.753 54.000 -0.032 0.000 1.017 324 D CB -0.440 40.335 40.800 -0.041 0.000 1.077 324 D HN 0.554 nan 8.370 nan 0.000 0.503 325 I N 2.166 122.720 120.570 -0.027 0.000 2.436 325 I HA 0.035 4.205 4.170 0.000 0.000 0.289 325 I C 1.197 177.302 176.117 -0.019 0.000 1.083 325 I CA -0.242 61.042 61.300 -0.025 0.000 1.372 325 I CB 0.539 38.526 38.000 -0.023 0.000 1.408 325 I HN -0.109 nan 8.210 nan 0.000 0.516 326 K N 7.905 128.292 120.400 -0.021 0.000 2.412 326 K HA 0.058 4.378 4.320 0.000 0.000 0.284 326 K C -0.172 176.420 176.600 -0.014 0.000 1.046 326 K CA -0.398 55.879 56.287 -0.016 0.000 0.999 326 K CB 0.550 33.040 32.500 -0.017 0.000 0.941 326 K HN 0.552 nan 8.250 nan 0.000 0.474 327 Q N 5.466 125.260 119.800 -0.010 0.000 2.296 327 Q HA 0.095 4.435 4.340 0.000 0.000 0.257 327 Q C 0.600 176.596 176.000 -0.007 0.000 0.942 327 Q CA -0.240 55.558 55.803 -0.008 0.000 0.939 327 Q CB 1.163 29.897 28.738 -0.006 0.000 1.198 327 Q HN 0.658 nan 8.270 nan 0.000 0.429 328 L N 1.570 122.788 121.223 -0.008 0.000 2.313 328 L HA -0.067 4.273 4.340 0.000 0.000 0.214 328 L C 0.033 176.900 176.870 -0.005 0.000 1.119 328 L CA 0.727 55.563 54.840 -0.007 0.000 0.809 328 L CB -0.278 41.777 42.059 -0.007 0.000 0.933 328 L HN 0.723 nan 8.230 nan 0.000 0.449 329 N N -1.636 117.061 118.700 -0.005 0.000 2.591 329 N HA 0.178 4.918 4.740 0.000 0.000 0.263 329 N C -1.008 174.500 175.510 -0.004 0.000 1.308 329 N CA -0.986 52.062 53.050 -0.004 0.000 0.837 329 N CB 0.754 39.238 38.487 -0.004 0.000 1.548 329 N HN -0.014 nan 8.380 nan 0.000 0.493 330 Q N 0.000 119.799 119.800 -0.002 0.000 2.315 330 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 330 Q CA 0.000 55.802 55.803 -0.002 0.000 1.022 330 Q CB 0.000 28.738 28.738 -0.001 0.000 1.108 330 Q HN 0.000 nan 8.270 nan 0.000 0.481