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 3pva_1_A DATA FIRST_RESID 1 DATA SEQUENCE CSSLSIRTTD DKSLFARTMD FTMEPDSKVI IVPRNYGIRL LEKENVVINN DATA SEQUENCE SYAFVGMGST DITSPVLYDG VNEKGLMGAM LYYATFATYA DEPKKGTTGI 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 VNVM 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 C HA 0.000 nan 4.460 nan 0.000 0.325 1 C C 0.000 175.015 174.990 0.042 0.000 1.270 1 C CA 0.000 59.022 59.018 0.006 0.000 1.963 1 C CB 0.000 27.734 27.740 -0.010 0.000 2.134 2 S N 0.593 116.296 115.700 0.005 0.000 2.599 2 S HA 1.004 5.474 4.470 -0.001 0.000 0.294 2 S C -0.631 173.946 174.600 -0.039 0.000 1.094 2 S CA -0.360 57.839 58.200 -0.001 0.000 0.931 2 S CB 1.971 65.170 63.200 -0.002 0.000 1.093 2 S HN 1.635 nan 8.310 nan 0.000 0.488 3 S N 0.820 116.483 115.700 -0.063 0.000 2.558 3 S HA 0.775 5.245 4.470 -0.001 0.000 0.277 3 S C -1.391 173.145 174.600 -0.106 0.000 1.143 3 S CA -0.987 57.147 58.200 -0.112 0.000 0.865 3 S CB 0.626 63.878 63.200 0.087 0.000 1.102 3 S HN 1.212 nan 8.310 nan 0.000 0.454 4 L N -0.684 120.423 121.223 -0.193 0.000 2.720 4 L HA 1.001 5.340 4.340 -0.001 0.000 0.261 4 L C -1.002 175.842 176.870 -0.043 0.000 1.046 4 L CA -0.746 54.045 54.840 -0.080 0.000 0.886 4 L CB 1.542 43.532 42.059 -0.116 0.000 1.493 4 L HN 1.091 nan 8.230 nan 0.000 0.407 5 S N 1.311 117.049 115.700 0.063 0.000 2.569 5 S HA 0.902 5.372 4.470 -0.001 0.000 0.280 5 S C -0.674 173.943 174.600 0.029 0.000 1.111 5 S CA -0.600 57.665 58.200 0.108 0.000 0.887 5 S CB 2.083 65.425 63.200 0.235 0.000 1.095 5 S HN 1.211 nan 8.310 nan 0.000 0.476 6 I N -1.038 119.540 120.570 0.013 0.000 3.145 6 I HA 0.831 5.001 4.170 -0.001 0.000 0.313 6 I C -1.055 175.062 176.117 0.000 0.000 1.122 6 I CA -1.289 60.006 61.300 -0.008 0.000 0.987 6 I CB 1.827 39.809 38.000 -0.030 0.000 1.236 6 I HN 0.881 nan 8.210 nan 0.000 0.453 7 R N 1.696 122.192 120.500 -0.008 0.000 2.534 7 R HA 0.617 4.957 4.340 -0.001 0.000 0.301 7 R C -0.236 176.056 176.300 -0.013 0.000 0.961 7 R CA -0.024 56.074 56.100 -0.004 0.000 0.871 7 R CB 1.273 31.571 30.300 -0.002 0.000 1.170 7 R HN 1.033 nan 8.270 nan 0.000 0.446 8 T N -0.538 114.008 114.554 -0.014 0.000 2.814 8 T HA 0.165 4.515 4.350 -0.001 0.000 0.284 8 T C 1.058 175.750 174.700 -0.013 0.000 0.998 8 T CA 0.128 62.217 62.100 -0.019 0.000 0.935 8 T CB 0.985 69.838 68.868 -0.025 0.000 1.167 8 T HN 0.661 nan 8.240 nan 0.000 0.545 9 T N -2.611 111.935 114.554 -0.013 0.000 3.088 9 T HA 0.072 4.421 4.350 -0.001 0.000 0.259 9 T C 1.184 175.880 174.700 -0.007 0.000 1.122 9 T CA 0.414 62.509 62.100 -0.008 0.000 1.095 9 T CB -0.371 68.493 68.868 -0.008 0.000 0.930 9 T HN 0.551 nan 8.240 nan 0.000 0.508 10 D N 1.692 122.088 120.400 -0.008 0.000 2.371 10 D HA 0.019 4.658 4.640 -0.001 0.000 0.221 10 D C 0.153 176.452 176.300 -0.002 0.000 0.986 10 D CA 0.310 54.307 54.000 -0.005 0.000 0.899 10 D CB -0.282 40.514 40.800 -0.007 0.000 0.902 10 D HN 0.317 nan 8.370 nan 0.000 0.530 11 D N -0.209 120.190 120.400 -0.001 0.000 2.873 11 D HA -0.177 4.462 4.640 -0.001 0.000 0.228 11 D C -0.157 176.146 176.300 0.004 0.000 1.122 11 D CA 0.632 54.633 54.000 0.001 0.000 0.758 11 D CB -1.240 39.561 40.800 0.002 0.000 1.094 11 D HN 0.353 nan 8.370 nan 0.000 0.434 12 K N 0.110 120.512 120.400 0.003 0.000 2.164 12 K HA 0.565 4.884 4.320 -0.001 0.000 0.258 12 K C -0.237 176.369 176.600 0.011 0.000 0.951 12 K CA -0.423 55.869 56.287 0.009 0.000 0.844 12 K CB 1.706 34.210 32.500 0.006 0.000 1.099 12 K HN -0.155 nan 8.250 nan 0.000 0.435 13 S N 2.220 117.934 115.700 0.023 0.000 2.454 13 S HA 0.565 5.034 4.470 -0.001 0.000 0.306 13 S C -1.125 173.507 174.600 0.053 0.000 1.100 13 S CA -0.717 57.504 58.200 0.035 0.000 1.087 13 S CB 0.632 63.856 63.200 0.040 0.000 1.019 13 S HN 0.294 nan 8.310 nan 0.000 0.480 14 L N 3.021 124.276 121.223 0.054 0.000 2.388 14 L HA 0.690 5.029 4.340 -0.001 0.000 0.264 14 L C -1.011 175.935 176.870 0.127 0.000 0.998 14 L CA -0.482 54.396 54.840 0.063 0.000 0.817 14 L CB 1.695 43.737 42.059 -0.029 0.000 1.338 14 L HN 0.679 nan 8.230 nan 0.000 0.414 15 F N 2.161 122.110 119.950 -0.001 0.000 2.551 15 F HA 0.905 5.431 4.527 -0.001 0.000 0.316 15 F C -0.782 175.027 175.800 0.015 0.000 1.089 15 F CA -0.504 57.500 58.000 0.007 0.000 0.915 15 F CB 1.726 40.744 39.000 0.029 0.000 1.186 15 F HN 0.536 nan 8.300 nan 0.000 0.456 16 A N 4.755 126.890 122.820 -1.142 0.000 2.539 16 A HA 0.943 5.262 4.320 -0.001 0.000 0.296 16 A C -1.511 175.540 177.584 -0.888 0.000 1.073 16 A CA -0.922 50.663 52.037 -0.752 0.000 0.700 16 A CB 1.893 20.727 19.000 -0.276 0.000 1.296 16 A HN 1.003 nan 8.150 nan 0.000 0.405 17 R N -0.784 119.486 120.500 -0.383 0.000 2.680 17 R HA 0.751 5.090 4.340 -0.001 0.000 0.269 17 R C -0.775 175.458 176.300 -0.111 0.000 1.026 17 R CA 0.034 56.013 56.100 -0.201 0.000 0.889 17 R CB 0.616 30.888 30.300 -0.047 0.000 1.241 17 R HN 0.800 nan 8.270 nan 0.000 0.463 18 T N -0.760 113.711 114.554 -0.139 0.000 2.929 18 T HA 0.601 4.950 4.350 -0.001 0.000 0.284 18 T C -0.173 174.347 174.700 -0.301 0.000 1.014 18 T CA -0.898 61.075 62.100 -0.212 0.000 1.051 18 T CB 1.259 70.042 68.868 -0.141 0.000 1.028 18 T HN 0.653 nan 8.240 nan 0.000 0.485 19 M N 3.082 122.387 119.600 -0.492 0.000 2.044 19 M HA 0.380 4.859 4.480 -0.001 0.000 0.333 19 M C -1.762 174.355 176.300 -0.305 0.000 1.004 19 M CA -0.439 54.572 55.300 -0.481 0.000 0.954 19 M CB 0.556 32.636 32.600 -0.868 0.000 1.468 19 M HN 0.480 nan 8.290 nan 0.000 0.414 20 D N 5.744 126.026 120.400 -0.196 0.000 2.427 20 D HA 0.390 5.030 4.640 -0.001 0.000 0.226 20 D C -1.322 174.936 176.300 -0.070 0.000 1.076 20 D CA 0.230 54.127 54.000 -0.172 0.000 0.849 20 D CB 0.816 41.542 40.800 -0.125 0.000 1.052 20 D HN 0.416 nan 8.370 nan 0.000 0.515 21 F N 0.352 120.064 119.950 -0.397 0.000 2.650 21 F HA 0.248 4.775 4.527 -0.001 0.000 0.320 21 F C 1.416 177.028 175.800 -0.314 0.000 1.091 21 F CA -0.974 56.825 58.000 -0.335 0.000 0.962 21 F CB 1.713 40.543 39.000 -0.283 0.000 1.363 21 F HN 0.096 nan 8.300 nan 0.000 0.482 22 T N -0.259 113.840 114.554 -0.759 0.000 3.081 22 T HA 0.241 4.591 4.350 -0.001 0.000 0.250 22 T C 0.303 174.871 174.700 -0.221 0.000 1.100 22 T CA 0.209 62.044 62.100 -0.443 0.000 1.038 22 T CB -0.057 68.501 68.868 -0.516 0.000 0.962 22 T HN 0.498 nan 8.240 nan 0.000 0.516 23 M N 0.694 120.202 119.600 -0.154 0.000 2.520 23 M HA 0.474 4.954 4.480 -0.001 0.000 0.283 23 M C -2.319 174.108 176.300 0.211 0.000 1.237 23 M CA -0.384 54.964 55.300 0.080 0.000 0.885 23 M CB 2.581 35.219 32.600 0.063 0.000 1.727 23 M HN -0.074 nan 8.290 nan 0.000 0.468 24 E N 4.019 124.329 120.200 0.182 0.000 2.173 24 E HA 0.412 4.762 4.350 -0.001 0.000 0.249 24 E C -2.323 174.335 176.600 0.098 0.000 0.923 24 E CA -1.693 54.818 56.400 0.184 0.000 0.754 24 E CB 0.843 30.695 29.700 0.252 0.000 1.177 24 E HN 0.448 nan 8.360 nan 0.000 0.430 25 P HA 0.040 nan 4.420 nan 0.000 0.272 25 P C -0.649 176.626 177.300 -0.042 0.000 1.223 25 P CA -0.416 62.706 63.100 0.035 0.000 0.784 25 P CB 0.664 32.394 31.700 0.049 0.000 0.923 26 D N 0.829 121.180 120.400 -0.082 0.000 2.434 26 D HA 0.191 4.830 4.640 -0.001 0.000 0.252 26 D C -0.015 176.155 176.300 -0.216 0.000 1.185 26 D CA 0.499 54.383 54.000 -0.194 0.000 0.886 26 D CB -0.226 40.476 40.800 -0.163 0.000 1.148 26 D HN 0.165 nan 8.370 nan 0.000 0.483 27 S N 1.925 117.359 115.700 -0.443 0.000 2.570 27 S HA 0.764 5.234 4.470 -0.001 0.000 0.286 27 S C -0.154 174.012 174.600 -0.725 0.000 1.099 27 S CA -1.106 56.857 58.200 -0.396 0.000 0.913 27 S CB 2.742 65.908 63.200 -0.056 0.000 1.085 27 S HN 0.555 nan 8.310 nan 0.000 0.480 28 K N -0.805 119.332 120.400 -0.438 0.000 2.615 28 K HA 0.527 4.847 4.320 -0.001 0.000 0.291 28 K C -1.308 175.165 176.600 -0.211 0.000 1.017 28 K CA -0.854 55.235 56.287 -0.329 0.000 0.882 28 K CB 1.098 33.446 32.500 -0.254 0.000 1.522 28 K HN 0.520 nan 8.250 nan 0.000 0.412 29 V N 1.256 121.089 119.914 -0.135 0.000 2.498 29 V HA 0.504 4.624 4.120 -0.001 0.000 0.279 29 V C -0.474 175.569 176.094 -0.084 0.000 1.048 29 V CA -0.435 61.740 62.300 -0.208 0.000 0.967 29 V CB -0.033 31.608 31.823 -0.302 0.000 0.988 29 V HN 0.630 nan 8.190 nan 0.000 0.473 30 I N 6.940 127.392 120.570 -0.196 0.000 2.404 30 I HA 0.478 4.647 4.170 -0.001 0.000 0.293 30 I C -0.187 175.806 176.117 -0.206 0.000 0.992 30 I CA -0.556 60.626 61.300 -0.197 0.000 1.149 30 I CB 1.907 39.758 38.000 -0.249 0.000 1.315 30 I HN 0.481 nan 8.210 nan 0.000 0.446 31 I N 6.351 126.803 120.570 -0.196 0.000 2.321 31 I HA 0.304 4.473 4.170 -0.001 0.000 0.291 31 I C -0.490 175.364 176.117 -0.439 0.000 0.998 31 I CA -0.739 60.417 61.300 -0.240 0.000 1.227 31 I CB 1.732 39.676 38.000 -0.094 0.000 1.368 31 I HN 0.203 nan 8.210 nan 0.000 0.466 32 V N 8.955 128.442 119.914 -0.712 0.000 2.347 32 V HA 0.316 4.436 4.120 -0.001 0.000 0.280 32 V C -2.032 173.716 176.094 -0.576 0.000 1.021 32 V CA -1.616 60.167 62.300 -0.862 0.000 0.847 32 V CB 1.355 32.373 31.823 -1.342 0.000 0.990 32 V HN 0.582 nan 8.190 nan 0.000 0.444 33 P HA 0.325 nan 4.420 nan 0.000 0.279 33 P C -0.434 176.856 177.300 -0.017 0.000 1.252 33 P CA -0.743 62.285 63.100 -0.120 0.000 0.811 33 P CB 0.881 32.546 31.700 -0.058 0.000 1.035 34 R N 1.223 121.741 120.500 0.029 0.000 2.698 34 R HA -0.014 4.326 4.340 -0.001 0.000 0.266 34 R C 0.519 176.854 176.300 0.058 0.000 1.026 34 R CA 0.344 56.478 56.100 0.057 0.000 1.102 34 R CB -0.859 29.470 30.300 0.048 0.000 0.978 34 R HN 0.562 nan 8.270 nan 0.000 0.436 35 N N -0.219 118.508 118.700 0.046 0.000 2.735 35 N HA -0.295 4.444 4.740 -0.001 0.000 0.248 35 N C -0.125 175.409 175.510 0.040 0.000 1.083 35 N CA 0.715 53.778 53.050 0.022 0.000 0.703 35 N CB -1.145 37.338 38.487 -0.007 0.000 1.005 35 N HN 0.647 nan 8.380 nan 0.000 0.550 36 Y N 1.007 121.284 120.300 -0.039 0.000 2.314 36 Y HA 0.164 4.714 4.550 -0.001 0.000 0.294 36 Y C 1.480 177.355 175.900 -0.043 0.000 1.119 36 Y CA 1.725 59.795 58.100 -0.050 0.000 1.179 36 Y CB 0.244 38.660 38.460 -0.073 0.000 1.025 36 Y HN 0.321 nan 8.280 nan 0.000 0.541 37 G N 1.490 110.323 108.800 0.055 0.000 2.879 37 G HA2 -0.072 3.887 3.960 -0.001 0.000 0.686 37 G HA3 -0.072 3.887 3.960 -0.001 0.000 0.686 37 G C -1.384 173.535 174.900 0.032 0.000 1.115 37 G CA -0.320 44.765 45.100 -0.025 0.000 0.770 37 G HN 0.199 nan 8.290 nan 0.000 0.601 38 I N 2.588 123.150 120.570 -0.014 0.000 2.498 38 I HA 0.476 4.646 4.170 -0.001 0.000 0.290 38 I C 0.796 176.770 176.117 -0.237 0.000 1.032 38 I CA -1.194 60.052 61.300 -0.089 0.000 1.073 38 I CB 1.759 39.722 38.000 -0.061 0.000 1.251 38 I HN 0.555 nan 8.210 nan 0.000 0.426 39 R N 3.083 123.340 120.500 -0.405 0.000 2.784 39 R HA 0.136 4.475 4.340 -0.001 0.000 0.266 39 R C 0.547 176.513 176.300 -0.557 0.000 1.044 39 R CA -0.377 55.454 56.100 -0.449 0.000 1.151 39 R CB 1.050 31.078 30.300 -0.453 0.000 1.037 39 R HN 0.433 nan 8.270 nan 0.000 0.478 40 L N 1.017 122.073 121.223 -0.279 0.000 2.362 40 L HA 0.237 4.577 4.340 -0.001 0.000 0.204 40 L C -0.098 176.762 176.870 -0.018 0.000 1.060 40 L CA 1.119 55.861 54.840 -0.164 0.000 0.827 40 L CB 0.089 42.114 42.059 -0.057 0.000 1.027 40 L HN 0.276 nan 8.230 nan 0.000 0.474 41 L N -0.985 120.247 121.223 0.014 0.000 2.370 41 L HA 0.340 4.680 4.340 -0.001 0.000 0.266 41 L C 0.878 177.833 176.870 0.142 0.000 1.002 41 L CA -0.114 54.788 54.840 0.104 0.000 0.818 41 L CB 1.626 43.723 42.059 0.063 0.000 1.325 41 L HN -0.003 nan 8.230 nan 0.000 0.418 42 E N 0.753 121.071 120.200 0.197 0.000 2.371 42 E HA 0.001 4.350 4.350 -0.001 0.000 0.194 42 E C 0.684 177.337 176.600 0.087 0.000 1.012 42 E CA 1.221 57.727 56.400 0.176 0.000 0.860 42 E CB 0.313 30.103 29.700 0.149 0.000 0.811 42 E HN 0.448 nan 8.360 nan 0.000 0.502 43 K N -0.023 120.417 120.400 0.065 0.000 2.397 43 K HA 0.232 4.552 4.320 -0.001 0.000 0.202 43 K C -0.399 176.221 176.600 0.033 0.000 1.022 43 K CA 0.025 56.338 56.287 0.044 0.000 1.141 43 K CB 0.747 33.271 32.500 0.039 0.000 0.857 43 K HN -0.003 nan 8.250 nan 0.000 0.514 44 E N 0.355 120.574 120.200 0.032 0.000 2.317 44 E HA 0.097 4.446 4.350 -0.001 0.000 0.270 44 E C -0.692 175.911 176.600 0.005 0.000 0.885 44 E CA -0.442 55.968 56.400 0.018 0.000 0.760 44 E CB 1.461 31.174 29.700 0.021 0.000 1.227 44 E HN 0.136 nan 8.360 nan 0.000 0.434 45 N N 0.083 118.781 118.700 -0.004 0.000 2.270 45 N HA 0.039 4.778 4.740 -0.001 0.000 0.198 45 N C -0.034 175.458 175.510 -0.030 0.000 1.117 45 N CA -0.150 52.889 53.050 -0.018 0.000 0.845 45 N CB 0.247 38.724 38.487 -0.016 0.000 0.980 45 N HN 0.018 nan 8.380 nan 0.000 0.486 46 V N 1.108 121.007 119.914 -0.025 0.000 2.540 46 V HA 0.035 4.154 4.120 -0.001 0.000 0.297 46 V C 0.197 176.258 176.094 -0.054 0.000 1.024 46 V CA -0.199 62.084 62.300 -0.029 0.000 1.105 46 V CB 0.836 32.653 31.823 -0.009 0.000 0.938 46 V HN 0.064 nan 8.190 nan 0.000 0.482 47 V N 6.756 126.634 119.914 -0.059 0.000 2.409 47 V HA 0.411 4.530 4.120 -0.001 0.000 0.291 47 V C -0.039 176.019 176.094 -0.060 0.000 1.020 47 V CA -0.625 61.627 62.300 -0.080 0.000 0.848 47 V CB 1.709 33.477 31.823 -0.092 0.000 0.990 47 V HN 0.586 nan 8.190 nan 0.000 0.430 48 I N 4.654 125.188 120.570 -0.060 0.000 2.395 48 I HA 0.241 4.410 4.170 -0.001 0.000 0.289 48 I C 0.623 176.719 176.117 -0.034 0.000 1.023 48 I CA -0.063 61.218 61.300 -0.032 0.000 1.350 48 I CB 0.924 38.920 38.000 -0.007 0.000 1.409 48 I HN 0.612 nan 8.210 nan 0.000 0.507 49 N N 6.969 125.649 118.700 -0.033 0.000 2.497 49 N HA 0.019 4.758 4.740 -0.001 0.000 0.271 49 N C -0.495 175.002 175.510 -0.022 0.000 1.142 49 N CA -0.309 52.722 53.050 -0.031 0.000 0.965 49 N CB 0.782 39.243 38.487 -0.043 0.000 1.077 49 N HN 0.595 nan 8.380 nan 0.000 0.462 50 N N 2.494 121.203 118.700 0.015 0.000 2.422 50 N HA 0.050 4.789 4.740 -0.001 0.000 0.264 50 N C 0.301 175.781 175.510 -0.050 0.000 1.063 50 N CA -0.385 52.679 53.050 0.023 0.000 0.959 50 N CB 1.315 39.901 38.487 0.164 0.000 1.087 50 N HN 0.311 nan 8.380 nan 0.000 0.483 51 S N 1.758 117.330 115.700 -0.213 0.000 2.368 51 S HA -0.075 4.394 4.470 -0.001 0.000 0.225 51 S C -0.033 174.320 174.600 -0.412 0.000 1.030 51 S CA 1.028 58.966 58.200 -0.437 0.000 0.999 51 S CB -0.388 62.298 63.200 -0.857 0.000 0.844 51 S HN 0.654 nan 8.310 nan 0.000 0.459 52 Y N 0.510 120.875 120.300 0.108 0.000 2.420 52 Y HA 0.701 5.251 4.550 -0.001 0.000 0.334 52 Y C 0.334 176.364 175.900 0.216 0.000 1.094 52 Y CA -1.945 56.236 58.100 0.135 0.000 1.126 52 Y CB 0.522 39.055 38.460 0.121 0.000 1.217 52 Y HN 0.060 nan 8.280 nan 0.000 0.462 53 A N 2.974 125.984 122.820 0.317 0.000 2.322 53 A HA 0.758 5.077 4.320 -0.001 0.000 0.269 53 A C -1.005 176.735 177.584 0.260 0.000 1.094 53 A CA -0.166 51.961 52.037 0.150 0.000 0.807 53 A CB -0.254 18.781 19.000 0.058 0.000 1.047 53 A HN 0.698 nan 8.150 nan 0.000 0.487 54 F N -0.603 119.369 119.950 0.037 0.000 2.678 54 F HA 0.657 5.184 4.527 -0.001 0.000 0.308 54 F C -1.187 174.602 175.800 -0.018 0.000 1.118 54 F CA -1.230 56.785 58.000 0.026 0.000 0.959 54 F CB 1.132 40.159 39.000 0.046 0.000 1.305 54 F HN 0.578 nan 8.300 nan 0.000 0.443 55 V N 1.528 121.537 119.914 0.158 0.000 2.735 55 V HA 1.030 5.150 4.120 -0.001 0.000 0.310 55 V C -0.436 175.608 176.094 -0.084 0.000 1.061 55 V CA 0.363 62.650 62.300 -0.022 0.000 0.913 55 V CB 1.356 33.164 31.823 -0.026 0.000 1.005 55 V HN 1.734 nan 8.190 nan 0.000 0.428 56 G N 4.650 113.226 108.800 -0.373 0.000 2.427 56 G HA2 0.454 4.414 3.960 -0.001 0.000 0.306 56 G HA3 0.454 4.414 3.960 -0.001 0.000 0.306 56 G C -1.771 172.732 174.900 -0.662 0.000 1.280 56 G CA -0.723 43.996 45.100 -0.636 0.000 0.837 56 G HN 0.894 nan 8.290 nan 0.000 0.482 57 M N 0.759 120.152 119.600 -0.346 0.000 2.238 57 M HA 0.719 5.199 4.480 -0.001 0.000 0.350 57 M C 0.317 176.317 176.300 -0.500 0.000 1.138 57 M CA 0.482 55.615 55.300 -0.278 0.000 1.040 57 M CB 1.313 33.867 32.600 -0.077 0.000 1.639 57 M HN 1.244 nan 8.290 nan 0.000 0.451 58 G N 0.972 109.334 108.800 -0.730 0.000 2.619 58 G HA2 0.584 4.544 3.960 -0.001 0.000 0.305 58 G HA3 0.584 4.544 3.960 -0.001 0.000 0.305 58 G C -1.969 172.490 174.900 -0.735 0.000 1.330 58 G CA -0.593 43.789 45.100 -1.197 0.000 0.789 58 G HN 0.686 nan 8.290 nan 0.000 0.487 59 S N -1.613 113.808 115.700 -0.465 0.000 2.532 59 S HA 0.620 5.090 4.470 -0.001 0.000 0.301 59 S C 0.741 175.264 174.600 -0.128 0.000 1.083 59 S CA 0.482 58.576 58.200 -0.177 0.000 1.025 59 S CB 1.640 64.834 63.200 -0.010 0.000 1.056 59 S HN 1.445 nan 8.310 nan 0.000 0.494 60 T N 0.009 114.501 114.554 -0.103 0.000 3.215 60 T HA 0.319 4.669 4.350 -0.001 0.000 0.271 60 T C -0.034 174.646 174.700 -0.033 0.000 1.012 60 T CA -0.303 61.757 62.100 -0.066 0.000 0.899 60 T CB -0.103 68.713 68.868 -0.087 0.000 1.089 60 T HN 0.469 nan 8.240 nan 0.000 0.552 61 D N 1.772 122.154 120.400 -0.029 0.000 2.347 61 D HA 0.218 4.858 4.640 -0.001 0.000 0.213 61 D C 1.143 177.444 176.300 0.001 0.000 0.985 61 D CA 0.320 54.309 54.000 -0.018 0.000 0.879 61 D CB 0.263 41.050 40.800 -0.021 0.000 0.919 61 D HN 0.745 nan 8.370 nan 0.000 0.526 62 I N -3.685 116.896 120.570 0.019 0.000 3.540 62 I HA 0.314 4.484 4.170 -0.001 0.000 0.288 62 I C 1.386 177.562 176.117 0.098 0.000 1.169 62 I CA -0.821 60.508 61.300 0.049 0.000 1.038 62 I CB 0.665 38.683 38.000 0.029 0.000 1.338 62 I HN -0.399 nan 8.210 nan 0.000 0.507 63 T N 0.712 115.347 114.554 0.135 0.000 2.580 63 T HA -0.101 4.249 4.350 -0.001 0.000 0.265 63 T C 0.928 175.712 174.700 0.141 0.000 1.063 63 T CA 1.672 63.843 62.100 0.119 0.000 1.170 63 T CB -0.412 68.519 68.868 0.105 0.000 0.863 63 T HN 0.633 nan 8.240 nan 0.000 0.418 64 S N 1.681 117.511 115.700 0.215 0.000 2.651 64 S HA 0.456 4.925 4.470 -0.001 0.000 0.291 64 S C -2.610 172.163 174.600 0.288 0.000 1.141 64 S CA -1.357 56.962 58.200 0.199 0.000 1.027 64 S CB 1.273 64.460 63.200 -0.021 0.000 1.043 64 S HN 0.123 nan 8.310 nan 0.000 0.530 65 P HA 0.110 nan 4.420 nan 0.000 0.264 65 P C -1.156 176.250 177.300 0.176 0.000 1.193 65 P CA -0.119 63.039 63.100 0.097 0.000 0.763 65 P CB 0.212 31.896 31.700 -0.026 0.000 0.810 66 V N 5.600 125.549 119.914 0.058 0.000 2.333 66 V HA 0.213 4.333 4.120 -0.001 0.000 0.274 66 V C 0.374 176.420 176.094 -0.080 0.000 1.028 66 V CA -0.323 61.995 62.300 0.031 0.000 0.851 66 V CB 0.640 32.443 31.823 -0.032 0.000 1.000 66 V HN 0.366 nan 8.190 nan 0.000 0.456 67 L N 4.913 126.151 121.223 0.024 0.000 2.309 67 L HA 0.444 4.783 4.340 -0.001 0.000 0.282 67 L C 0.431 177.370 176.870 0.115 0.000 1.036 67 L CA -0.112 54.707 54.840 -0.035 0.000 0.806 67 L CB 1.435 43.558 42.059 0.106 0.000 1.220 67 L HN 0.548 nan 8.230 nan 0.000 0.429 68 Y N -0.186 120.201 120.300 0.145 0.000 2.397 68 Y HA 0.148 4.697 4.550 -0.001 0.000 0.292 68 Y C 0.394 176.420 175.900 0.210 0.000 1.115 68 Y CA -0.721 57.486 58.100 0.178 0.000 1.208 68 Y CB -0.400 38.208 38.460 0.246 0.000 1.046 68 Y HN 0.689 nan 8.280 nan 0.000 0.552 69 D N -2.840 117.789 120.400 0.381 0.000 2.692 69 D HA 0.597 5.236 4.640 -0.001 0.000 0.303 69 D C -0.251 176.244 176.300 0.325 0.000 1.278 69 D CA -0.414 53.807 54.000 0.368 0.000 0.852 69 D CB 1.564 42.691 40.800 0.546 0.000 1.375 69 D HN 0.215 nan 8.370 nan 0.000 0.453 70 G N -1.626 107.388 108.800 0.356 0.000 2.336 70 G HA2 0.518 4.478 3.960 -0.001 0.000 0.300 70 G HA3 0.518 4.478 3.960 -0.001 0.000 0.300 70 G C -1.729 173.341 174.900 0.283 0.000 1.375 70 G CA -0.386 44.912 45.100 0.330 0.000 0.885 70 G HN 1.048 nan 8.290 nan 0.000 0.599 71 V N -0.651 119.432 119.914 0.282 0.000 2.864 71 V HA 0.624 4.744 4.120 -0.001 0.000 0.314 71 V C 0.456 176.673 176.094 0.205 0.000 1.073 71 V CA -1.225 61.202 62.300 0.212 0.000 0.956 71 V CB 1.702 33.644 31.823 0.199 0.000 1.023 71 V HN 0.844 nan 8.190 nan 0.000 0.435 72 N N 0.594 119.376 118.700 0.136 0.000 2.413 72 N HA 0.243 4.983 4.740 -0.001 0.000 0.266 72 N C 0.833 176.389 175.510 0.077 0.000 1.238 72 N CA -0.240 52.881 53.050 0.117 0.000 0.972 72 N CB 1.198 39.673 38.487 -0.019 0.000 1.210 72 N HN 0.912 nan 8.380 nan 0.000 0.547 73 E N -0.004 120.228 120.200 0.054 0.000 2.435 73 E HA -0.011 4.338 4.350 -0.001 0.000 0.195 73 E C 0.567 177.128 176.600 -0.065 0.000 1.029 73 E CA 0.700 57.112 56.400 0.021 0.000 0.865 73 E CB 0.229 29.969 29.700 0.066 0.000 0.833 73 E HN 0.214 nan 8.360 nan 0.000 0.510 74 K N 0.101 120.395 120.400 -0.177 0.000 2.379 74 K HA 0.171 4.490 4.320 -0.001 0.000 0.194 74 K C 1.141 177.665 176.600 -0.126 0.000 1.031 74 K CA 0.617 56.761 56.287 -0.237 0.000 1.037 74 K CB 0.658 32.859 32.500 -0.498 0.000 0.824 74 K HN 0.319 nan 8.250 nan 0.000 0.516 75 G N 0.542 109.304 108.800 -0.064 0.000 2.176 75 G HA2 -0.238 3.722 3.960 -0.001 0.000 0.232 75 G HA3 -0.238 3.722 3.960 -0.001 0.000 0.232 75 G C -0.289 174.606 174.900 -0.009 0.000 0.986 75 G CA 0.082 45.171 45.100 -0.018 0.000 0.643 75 G HN 0.212 nan 8.290 nan 0.000 0.522 76 L N 1.586 122.791 121.223 -0.031 0.000 2.349 76 L HA 0.822 5.162 4.340 -0.001 0.000 0.275 76 L C 0.508 177.401 176.870 0.039 0.000 1.115 76 L CA -0.137 54.697 54.840 -0.009 0.000 0.820 76 L CB 0.637 42.668 42.059 -0.047 0.000 1.135 76 L HN 0.244 nan 8.230 nan 0.000 0.445 77 M N 4.182 123.806 119.600 0.040 0.000 2.535 77 M HA 0.793 5.272 4.480 -0.001 0.000 0.314 77 M C 0.035 176.269 176.300 -0.111 0.000 1.153 77 M CA -0.582 54.722 55.300 0.007 0.000 0.924 77 M CB 2.149 34.763 32.600 0.024 0.000 1.710 77 M HN 0.735 nan 8.290 nan 0.000 0.451 78 G N 0.745 109.410 108.800 -0.226 0.000 2.559 78 G HA2 0.844 4.803 3.960 -0.001 0.000 0.291 78 G HA3 0.844 4.803 3.960 -0.001 0.000 0.291 78 G C -2.445 172.224 174.900 -0.385 0.000 1.424 78 G CA -0.468 44.326 45.100 -0.511 0.000 0.786 78 G HN 0.962 nan 8.290 nan 0.000 0.485 79 A N -0.119 122.437 122.820 -0.440 0.000 2.604 79 A HA 0.759 5.078 4.320 -0.001 0.000 0.295 79 A C -0.816 176.743 177.584 -0.042 0.000 1.067 79 A CA -0.595 51.413 52.037 -0.048 0.000 0.683 79 A CB 1.366 20.504 19.000 0.231 0.000 1.281 79 A HN 0.724 nan 8.150 nan 0.000 0.407 80 M N 1.572 121.239 119.600 0.110 0.000 2.144 80 M HA 0.512 4.991 4.480 -0.001 0.000 0.356 80 M C -1.307 175.026 176.300 0.056 0.000 1.217 80 M CA -0.289 55.064 55.300 0.089 0.000 1.087 80 M CB 0.892 33.594 32.600 0.171 0.000 1.609 80 M HN 0.593 nan 8.290 nan 0.000 0.467 81 L N 2.542 123.788 121.223 0.037 0.000 2.333 81 L HA 0.504 4.844 4.340 -0.001 0.000 0.263 81 L C -0.743 176.281 176.870 0.258 0.000 1.014 81 L CA -0.534 54.414 54.840 0.180 0.000 0.820 81 L CB 1.452 43.639 42.059 0.212 0.000 1.352 81 L HN 0.375 nan 8.230 nan 0.000 0.421 82 Y N 1.002 121.350 120.300 0.079 0.000 2.550 82 Y HA 0.070 4.620 4.550 -0.001 0.000 0.343 82 Y C -0.298 175.604 175.900 0.004 0.000 1.245 82 Y CA 0.815 58.956 58.100 0.069 0.000 1.462 82 Y CB 0.371 38.886 38.460 0.091 0.000 1.340 82 Y HN 0.416 nan 8.280 nan 0.000 0.604 83 Y N 2.616 122.781 120.300 -0.226 0.000 2.810 83 Y HA 0.526 5.075 4.550 -0.001 0.000 0.272 83 Y C -0.195 175.638 175.900 -0.111 0.000 0.938 83 Y CA -1.212 56.705 58.100 -0.306 0.000 1.129 83 Y CB -0.382 37.816 38.460 -0.438 0.000 1.192 83 Y HN 0.682 nan 8.280 nan 0.000 0.630 84 A N 0.742 123.575 122.820 0.022 0.000 2.561 84 A HA 0.359 4.678 4.320 -0.001 0.000 0.234 84 A C 1.479 179.019 177.584 -0.074 0.000 1.055 84 A CA 1.679 53.711 52.037 -0.009 0.000 0.756 84 A CB -0.140 18.949 19.000 0.149 0.000 0.986 84 A HN 0.952 nan 8.150 nan 0.000 0.505 85 T N 0.251 114.705 114.554 -0.166 0.000 7.679 85 T HA -0.219 4.131 4.350 -0.001 0.000 0.300 85 T C 0.563 174.941 174.700 -0.536 0.000 2.098 85 T CA 2.500 64.426 62.100 -0.290 0.000 3.313 85 T CB -1.574 67.168 68.868 -0.210 0.000 1.898 85 T HN 0.705 nan 8.240 nan 0.000 1.144 86 F N 0.287 119.917 119.950 -0.533 0.000 2.581 86 F HA 0.606 5.133 4.527 -0.001 0.000 0.278 86 F C 1.444 176.866 175.800 -0.631 0.000 1.000 86 F CA 0.182 57.754 58.000 -0.714 0.000 1.230 86 F CB 0.042 38.210 39.000 -1.386 0.000 1.008 86 F HN 0.229 nan 8.300 nan 0.000 0.695 87 A N 1.250 123.802 122.820 -0.447 0.000 2.548 87 A HA 0.402 4.722 4.320 -0.001 0.000 0.247 87 A C -0.127 177.183 177.584 -0.456 0.000 1.067 87 A CA 0.700 52.583 52.037 -0.257 0.000 0.757 87 A CB -0.539 18.338 19.000 -0.205 0.000 0.996 87 A HN 0.206 nan 8.150 nan 0.000 0.504 88 T N 3.252 117.564 114.554 -0.403 0.000 2.841 88 T HA 0.564 4.913 4.350 -0.001 0.000 0.285 88 T C -1.251 173.265 174.700 -0.308 0.000 0.991 88 T CA -0.045 61.843 62.100 -0.353 0.000 0.966 88 T CB 0.531 69.320 68.868 -0.130 0.000 0.962 88 T HN 0.408 nan 8.240 nan 0.000 0.438 89 Y N 1.114 121.456 120.300 0.070 0.000 2.429 89 Y HA 0.713 5.262 4.550 -0.001 0.000 0.342 89 Y C 0.507 176.446 175.900 0.065 0.000 1.004 89 Y CA -1.628 56.521 58.100 0.082 0.000 1.075 89 Y CB 1.050 39.562 38.460 0.088 0.000 1.214 89 Y HN 0.799 nan 8.280 nan 0.000 0.455 90 A N 1.337 124.296 122.820 0.232 0.000 2.296 90 A HA 0.274 4.593 4.320 -0.001 0.000 0.264 90 A C 0.610 178.271 177.584 0.129 0.000 1.097 90 A CA -0.170 51.953 52.037 0.144 0.000 0.811 90 A CB 0.257 19.328 19.000 0.118 0.000 1.072 90 A HN 0.822 nan 8.150 nan 0.000 0.495 91 D N -0.523 119.932 120.400 0.092 0.000 2.201 91 D HA 0.081 4.720 4.640 -0.001 0.000 0.209 91 D C 0.068 176.408 176.300 0.068 0.000 0.961 91 D CA 1.129 55.175 54.000 0.077 0.000 0.861 91 D CB 0.287 41.122 40.800 0.059 0.000 0.997 91 D HN 0.533 nan 8.370 nan 0.000 0.486 92 E N 0.230 120.468 120.200 0.063 0.000 2.312 92 E HA 0.397 4.746 4.350 -0.001 0.000 0.267 92 E C -2.475 174.162 176.600 0.061 0.000 0.894 92 E CA -2.204 54.229 56.400 0.055 0.000 0.773 92 E CB 1.713 31.438 29.700 0.043 0.000 1.241 92 E HN -0.117 nan 8.360 nan 0.000 0.432 93 P HA 0.004 nan 4.420 nan 0.000 0.267 93 P C -0.244 177.086 177.300 0.049 0.000 1.200 93 P CA 0.001 63.139 63.100 0.062 0.000 0.772 93 P CB 0.517 32.251 31.700 0.057 0.000 0.855 94 K N 2.255 122.685 120.400 0.051 0.000 2.319 94 K HA 0.083 4.403 4.320 -0.001 0.000 0.265 94 K C 0.484 177.097 176.600 0.022 0.000 1.000 94 K CA -0.533 55.776 56.287 0.038 0.000 0.943 94 K CB 0.175 32.699 32.500 0.039 0.000 0.950 94 K HN 0.450 nan 8.250 nan 0.000 0.485 95 K N 1.056 121.466 120.400 0.016 0.000 2.440 95 K HA -0.057 4.262 4.320 -0.001 0.000 0.275 95 K C 0.915 177.512 176.600 -0.004 0.000 1.082 95 K CA 0.937 57.228 56.287 0.007 0.000 1.135 95 K CB -0.569 31.935 32.500 0.006 0.000 0.864 95 K HN 0.903 nan 8.250 nan 0.000 0.479 96 G N 2.361 111.154 108.800 -0.011 0.000 2.659 96 G HA2 -0.349 3.610 3.960 -0.001 0.000 0.212 96 G HA3 -0.349 3.610 3.960 -0.001 0.000 0.212 96 G C 0.350 175.223 174.900 -0.045 0.000 1.226 96 G CA 0.247 45.330 45.100 -0.028 0.000 0.739 96 G HN 1.090 nan 8.290 nan 0.000 0.528 97 T N 0.777 115.306 114.554 -0.042 0.000 2.802 97 T HA 0.512 4.861 4.350 -0.001 0.000 0.305 97 T C 0.471 175.152 174.700 -0.032 0.000 1.053 97 T CA 1.144 63.204 62.100 -0.067 0.000 1.058 97 T CB 1.143 69.998 68.868 -0.023 0.000 0.988 97 T HN 1.053 nan 8.240 nan 0.000 0.539 98 T N 0.379 114.913 114.554 -0.033 0.000 2.925 98 T HA 0.653 5.002 4.350 -0.001 0.000 0.285 98 T C 0.642 175.455 174.700 0.188 0.000 1.021 98 T CA -0.663 61.481 62.100 0.074 0.000 1.042 98 T CB 1.351 70.276 68.868 0.095 0.000 1.037 98 T HN 0.978 nan 8.240 nan 0.000 0.481 99 G N 0.516 109.401 108.800 0.142 0.000 2.476 99 G HA2 0.578 4.537 3.960 -0.001 0.000 0.269 99 G HA3 0.578 4.537 3.960 -0.001 0.000 0.269 99 G C -0.939 174.034 174.900 0.122 0.000 1.195 99 G CA -0.598 44.579 45.100 0.128 0.000 0.843 99 G HN 0.891 nan 8.290 nan 0.000 0.545 100 I N 1.002 121.613 120.570 0.068 0.000 2.619 100 I HA 0.315 4.485 4.170 -0.001 0.000 0.292 100 I C -0.781 175.329 176.117 -0.012 0.000 1.100 100 I CA -1.172 60.119 61.300 -0.015 0.000 1.043 100 I CB 2.110 40.002 38.000 -0.180 0.000 1.239 100 I HN 0.428 nan 8.210 nan 0.000 0.420 101 N N 7.944 126.667 118.700 0.039 0.000 2.497 101 N HA 0.220 4.959 4.740 -0.001 0.000 0.268 101 N C -2.031 173.438 175.510 -0.069 0.000 1.171 101 N CA -1.525 51.515 53.050 -0.016 0.000 0.948 101 N CB 1.731 40.250 38.487 0.053 0.000 1.069 101 N HN 0.378 nan 8.380 nan 0.000 0.460 102 P HA -0.137 nan 4.420 nan 0.000 0.217 102 P C 1.309 178.643 177.300 0.057 0.000 1.148 102 P CA 0.703 63.742 63.100 -0.103 0.000 0.828 102 P CB 0.394 31.837 31.700 -0.427 0.000 0.783 103 V N -2.219 117.659 119.914 -0.059 0.000 3.141 103 V HA -0.159 3.960 4.120 -0.001 0.000 0.265 103 V C 1.246 177.277 176.094 -0.104 0.000 1.126 103 V CA 1.515 63.757 62.300 -0.097 0.000 1.141 103 V CB -1.074 30.599 31.823 -0.250 0.000 0.743 103 V HN 0.097 nan 8.190 nan 0.000 0.492 104 Y N -2.057 118.240 120.300 -0.004 0.000 2.467 104 Y HA 0.221 4.770 4.550 -0.001 0.000 0.250 104 Y C 1.893 177.742 175.900 -0.084 0.000 1.155 104 Y CA -0.385 57.695 58.100 -0.033 0.000 1.249 104 Y CB -0.014 38.411 38.460 -0.059 0.000 1.146 104 Y HN 0.010 nan 8.280 nan 0.000 0.524 105 V N -0.049 119.882 119.914 0.028 0.000 2.287 105 V HA -0.320 3.799 4.120 -0.001 0.000 0.248 105 V C 2.166 178.232 176.094 -0.048 0.000 1.053 105 V CA 1.609 63.829 62.300 -0.134 0.000 1.027 105 V CB -0.425 31.132 31.823 -0.444 0.000 0.646 105 V HN 0.270 nan 8.190 nan 0.000 0.447 106 I N 0.084 120.695 120.570 0.068 0.000 2.179 106 I HA -0.163 4.006 4.170 -0.001 0.000 0.242 106 I C 2.607 178.683 176.117 -0.068 0.000 1.088 106 I CA 1.616 62.970 61.300 0.089 0.000 1.357 106 I CB -1.495 36.585 38.000 0.133 0.000 1.051 106 I HN 0.281 nan 8.210 nan 0.000 0.409 107 S N 0.448 116.129 115.700 -0.032 0.000 2.356 107 S HA -0.189 4.281 4.470 -0.001 0.000 0.223 107 S C 1.895 176.373 174.600 -0.203 0.000 1.032 107 S CA 1.057 59.193 58.200 -0.106 0.000 1.005 107 S CB -0.167 63.146 63.200 0.188 0.000 0.867 107 S HN 0.454 nan 8.310 nan 0.000 0.449 108 Q N 0.611 120.342 119.800 -0.115 0.000 2.050 108 Q HA -0.034 4.306 4.340 -0.001 0.000 0.202 108 Q C 2.479 178.371 176.000 -0.180 0.000 0.980 108 Q CA 1.081 56.794 55.803 -0.150 0.000 0.840 108 Q CB -0.849 27.760 28.738 -0.215 0.000 0.898 108 Q HN 0.432 nan 8.270 nan 0.000 0.424 109 V N 0.860 120.654 119.914 -0.198 0.000 2.307 109 V HA -0.214 3.905 4.120 -0.001 0.000 0.245 109 V C 2.316 178.277 176.094 -0.221 0.000 1.045 109 V CA 1.115 63.275 62.300 -0.233 0.000 1.024 109 V CB -0.481 31.136 31.823 -0.344 0.000 0.651 109 V HN 0.200 nan 8.190 nan 0.000 0.449 110 L N 1.083 122.123 121.223 -0.305 0.000 2.093 110 L HA -0.018 4.322 4.340 -0.001 0.000 0.208 110 L C 2.433 179.089 176.870 -0.357 0.000 1.085 110 L CA 2.204 56.797 54.840 -0.411 0.000 0.755 110 L CB -1.516 40.103 42.059 -0.734 0.000 0.904 110 L HN 0.361 nan 8.230 nan 0.000 0.435 111 G N -1.552 107.009 108.800 -0.399 0.000 2.534 111 G HA2 -0.173 3.787 3.960 -0.001 0.000 0.217 111 G HA3 -0.173 3.787 3.960 -0.001 0.000 0.217 111 G C 1.276 176.263 174.900 0.144 0.000 1.128 111 G CA 0.471 45.619 45.100 0.080 0.000 0.784 111 G HN 0.441 nan 8.290 nan 0.000 0.542 112 N N -1.256 117.502 118.700 0.097 0.000 2.118 112 N HA 0.102 4.842 4.740 -0.001 0.000 0.226 112 N C -0.387 175.250 175.510 0.212 0.000 1.305 112 N CA -0.082 53.024 53.050 0.093 0.000 0.890 112 N CB 1.129 39.609 38.487 -0.011 0.000 1.118 112 N HN 0.150 nan 8.380 nan 0.000 0.511 113 C N 0.011 119.400 119.300 0.149 0.000 2.595 113 C HA 0.568 5.027 4.460 -0.001 0.000 0.338 113 C C 1.945 176.926 174.990 -0.015 0.000 1.219 113 C CA -0.591 58.459 59.018 0.054 0.000 1.811 113 C CB 2.118 29.792 27.740 -0.110 0.000 2.313 113 C HN -0.037 nan 8.230 nan 0.000 0.499 114 V N 0.538 120.421 119.914 -0.052 0.000 2.854 114 V HA 0.108 4.228 4.120 -0.001 0.000 0.236 114 V C 1.175 177.212 176.094 -0.094 0.000 1.157 114 V CA 1.189 63.413 62.300 -0.126 0.000 1.187 114 V CB -0.052 31.701 31.823 -0.117 0.000 0.949 114 V HN 0.998 nan 8.190 nan 0.000 0.488 115 T N -1.494 113.017 114.554 -0.073 0.000 2.937 115 T HA 0.418 4.768 4.350 -0.001 0.000 0.283 115 T C 1.145 175.795 174.700 -0.083 0.000 1.012 115 T CA 0.276 62.338 62.100 -0.063 0.000 0.997 115 T CB 1.690 70.532 68.868 -0.043 0.000 1.136 115 T HN 0.156 nan 8.240 nan 0.000 0.551 116 V N -1.153 118.725 119.914 -0.060 0.000 2.407 116 V HA -0.101 4.018 4.120 -0.001 0.000 0.248 116 V C 1.958 178.004 176.094 -0.081 0.000 1.055 116 V CA 1.750 64.010 62.300 -0.066 0.000 1.049 116 V CB -1.073 30.738 31.823 -0.019 0.000 0.662 116 V HN 0.846 nan 8.190 nan 0.000 0.455 117 D N 0.718 121.084 120.400 -0.057 0.000 2.117 117 D HA -0.184 4.456 4.640 -0.001 0.000 0.197 117 D C 1.885 178.146 176.300 -0.065 0.000 0.987 117 D CA 1.883 55.853 54.000 -0.050 0.000 0.829 117 D CB -0.167 40.614 40.800 -0.033 0.000 0.961 117 D HN 0.486 nan 8.370 nan 0.000 0.460 118 D N 0.609 120.966 120.400 -0.071 0.000 2.133 118 D HA -0.125 4.514 4.640 -0.001 0.000 0.195 118 D C 2.341 178.574 176.300 -0.113 0.000 0.997 118 D CA 0.458 54.415 54.000 -0.071 0.000 0.840 118 D CB -0.373 40.392 40.800 -0.057 0.000 0.947 118 D HN 0.088 nan 8.370 nan 0.000 0.452 119 V N 1.159 120.957 119.914 -0.193 0.000 2.261 119 V HA -0.234 3.885 4.120 -0.001 0.000 0.246 119 V C 2.561 178.537 176.094 -0.196 0.000 1.047 119 V CA 1.238 63.350 62.300 -0.313 0.000 1.015 119 V CB -0.425 31.056 31.823 -0.571 0.000 0.642 119 V HN 0.179 nan 8.190 nan 0.000 0.446 120 I N -0.199 120.294 120.570 -0.127 0.000 2.208 120 I HA -0.283 3.887 4.170 -0.001 0.000 0.245 120 I C 2.581 178.670 176.117 -0.046 0.000 1.097 120 I CA 1.905 63.166 61.300 -0.065 0.000 1.363 120 I CB -0.338 37.637 38.000 -0.041 0.000 1.051 120 I HN 0.352 nan 8.210 nan 0.000 0.413 121 E N 1.036 121.206 120.200 -0.049 0.000 2.031 121 E HA -0.231 4.119 4.350 -0.001 0.000 0.193 121 E C 2.217 178.799 176.600 -0.030 0.000 0.994 121 E CA 1.236 57.614 56.400 -0.037 0.000 0.800 121 E CB 0.084 29.762 29.700 -0.037 0.000 0.752 121 E HN 0.137 nan 8.360 nan 0.000 0.447 122 K N 0.028 120.411 120.400 -0.028 0.000 2.113 122 K HA -0.163 4.157 4.320 -0.001 0.000 0.208 122 K C 1.808 178.468 176.600 0.100 0.000 1.047 122 K CA 0.726 57.026 56.287 0.022 0.000 0.928 122 K CB -0.198 32.311 32.500 0.016 0.000 0.716 122 K HN 0.174 nan 8.250 nan 0.000 0.446 123 L N 0.978 122.242 121.223 0.068 0.000 2.478 123 L HA -0.073 4.266 4.340 -0.001 0.000 0.223 123 L C 2.228 179.149 176.870 0.085 0.000 1.140 123 L CA 1.466 56.383 54.840 0.128 0.000 0.842 123 L CB -1.054 41.033 42.059 0.048 0.000 0.953 123 L HN 0.259 nan 8.230 nan 0.000 0.452 124 T N -4.724 109.839 114.554 0.014 0.000 3.035 124 T HA -0.085 4.264 4.350 -0.001 0.000 0.268 124 T C 1.612 176.272 174.700 -0.066 0.000 1.109 124 T CA 1.020 63.111 62.100 -0.014 0.000 1.119 124 T CB -0.381 68.471 68.868 -0.026 0.000 0.900 124 T HN 0.384 nan 8.240 nan 0.000 0.503 125 S N -0.714 114.886 115.700 -0.167 0.000 2.577 125 S HA 0.345 4.815 4.470 -0.001 0.000 0.219 125 S C -0.414 173.879 174.600 -0.512 0.000 0.962 125 S CA -0.908 57.088 58.200 -0.340 0.000 0.921 125 S CB -0.469 62.452 63.200 -0.464 0.000 0.789 125 S HN 0.534 nan 8.310 nan 0.000 0.497 126 Y N 0.680 120.974 120.300 -0.010 0.000 2.602 126 Y HA 0.670 5.220 4.550 -0.001 0.000 0.342 126 Y C 0.137 176.047 175.900 0.017 0.000 1.029 126 Y CA -1.121 56.977 58.100 -0.003 0.000 1.080 126 Y CB 1.947 40.397 38.460 -0.017 0.000 1.284 126 Y HN -0.085 nan 8.280 nan 0.000 0.485 127 T N 2.906 117.592 114.554 0.220 0.000 2.949 127 T HA 0.393 4.742 4.350 -0.001 0.000 0.300 127 T C -1.005 173.778 174.700 0.139 0.000 0.988 127 T CA -0.657 61.535 62.100 0.153 0.000 0.993 127 T CB 0.515 69.451 68.868 0.114 0.000 0.984 127 T HN 0.261 nan 8.240 nan 0.000 0.442 128 L N 4.307 125.617 121.223 0.145 0.000 2.477 128 L HA 0.361 4.700 4.340 -0.001 0.000 0.272 128 L C -0.063 176.869 176.870 0.104 0.000 1.157 128 L CA 0.335 55.231 54.840 0.093 0.000 0.889 128 L CB 0.024 42.181 42.059 0.163 0.000 1.158 128 L HN 0.440 nan 8.230 nan 0.000 0.473 129 L N 2.920 124.150 121.223 0.013 0.000 2.334 129 L HA 0.406 4.745 4.340 -0.001 0.000 0.270 129 L C 0.827 177.701 176.870 0.008 0.000 1.018 129 L CA -0.672 54.203 54.840 0.059 0.000 0.811 129 L CB 0.980 43.073 42.059 0.056 0.000 1.271 129 L HN 0.515 nan 8.230 nan 0.000 0.443 130 N N 1.988 120.766 118.700 0.129 0.000 3.193 130 N HA -0.026 4.713 4.740 -0.001 0.000 0.312 130 N C -0.536 175.026 175.510 0.087 0.000 1.261 130 N CA 0.081 53.229 53.050 0.163 0.000 1.208 130 N CB 0.226 38.834 38.487 0.203 0.000 1.471 130 N HN 0.550 nan 8.380 nan 0.000 0.548 131 E N 0.674 120.888 120.200 0.024 0.000 2.174 131 E HA 0.396 4.746 4.350 -0.001 0.000 0.282 131 E C -0.521 176.086 176.600 0.011 0.000 0.992 131 E CA -0.671 55.744 56.400 0.024 0.000 0.803 131 E CB 1.236 30.946 29.700 0.016 0.000 1.090 131 E HN 0.346 nan 8.360 nan 0.000 0.396 132 A N 4.349 127.189 122.820 0.033 0.000 2.251 132 A HA 0.366 4.685 4.320 -0.001 0.000 0.278 132 A C -0.217 177.346 177.584 -0.035 0.000 1.206 132 A CA -0.425 51.623 52.037 0.018 0.000 0.822 132 A CB 0.399 19.436 19.000 0.061 0.000 1.187 132 A HN 0.877 nan 8.150 nan 0.000 0.504 133 N N -1.443 117.213 118.700 -0.074 0.000 2.396 133 N HA 0.274 5.013 4.740 -0.001 0.000 0.275 133 N C -0.046 175.416 175.510 -0.079 0.000 1.218 133 N CA -0.162 52.834 53.050 -0.090 0.000 0.812 133 N CB 1.424 39.823 38.487 -0.146 0.000 1.592 133 N HN 0.636 nan 8.380 nan 0.000 0.480 134 I N -1.752 118.789 120.570 -0.049 0.000 3.176 134 I HA -0.004 4.165 4.170 -0.001 0.000 0.275 134 I C 0.975 177.070 176.117 -0.036 0.000 1.298 134 I CA 0.504 61.787 61.300 -0.028 0.000 1.445 134 I CB -0.156 37.838 38.000 -0.009 0.000 1.075 134 I HN 0.387 nan 8.210 nan 0.000 0.482 135 I N 0.547 121.078 120.570 -0.065 0.000 2.339 135 I HA -0.062 4.107 4.170 -0.001 0.000 0.245 135 I C 2.106 178.182 176.117 -0.069 0.000 1.096 135 I CA 1.217 62.486 61.300 -0.053 0.000 1.408 135 I CB -0.784 37.184 38.000 -0.055 0.000 1.092 135 I HN 0.313 nan 8.210 nan 0.000 0.423 136 L N 0.082 121.192 121.223 -0.188 0.000 2.408 136 L HA 0.297 4.636 4.340 -0.001 0.000 0.215 136 L C 1.726 178.443 176.870 -0.255 0.000 1.081 136 L CA 1.177 55.821 54.840 -0.327 0.000 0.840 136 L CB -1.035 40.552 42.059 -0.786 0.000 1.002 136 L HN 0.479 nan 8.230 nan 0.000 0.468 137 G N -0.252 108.448 108.800 -0.167 0.000 2.175 137 G HA2 -0.276 3.684 3.960 -0.001 0.000 0.244 137 G HA3 -0.276 3.684 3.960 -0.001 0.000 0.244 137 G C 0.286 175.275 174.900 0.149 0.000 0.982 137 G CA 0.384 45.509 45.100 0.041 0.000 0.641 137 G HN 0.345 nan 8.290 nan 0.000 0.527 138 F N -2.216 117.773 119.950 0.065 0.000 2.745 138 F HA 0.855 5.382 4.527 -0.001 0.000 0.316 138 F C -0.195 175.645 175.800 0.066 0.000 1.155 138 F CA -1.659 56.382 58.000 0.068 0.000 0.937 138 F CB 0.887 39.936 39.000 0.081 0.000 1.361 138 F HN 0.677 nan 8.300 nan 0.000 0.472 139 A N 2.678 125.667 122.820 0.281 0.000 2.310 139 A HA 0.633 4.952 4.320 -0.001 0.000 0.300 139 A C -2.573 175.240 177.584 0.381 0.000 1.269 139 A CA -1.674 50.469 52.037 0.176 0.000 0.909 139 A CB -0.652 18.437 19.000 0.148 0.000 1.144 139 A HN 0.511 nan 8.150 nan 0.000 0.540 140 P HA 0.177 nan 4.420 nan 0.000 0.268 140 P C -2.818 174.550 177.300 0.114 0.000 1.205 140 P CA -1.195 62.045 63.100 0.233 0.000 0.771 140 P CB 0.232 31.986 31.700 0.090 0.000 0.858 141 P HA 0.206 nan 4.420 nan 0.000 0.276 141 P C -0.880 176.278 177.300 -0.237 0.000 1.264 141 P CA 0.189 63.185 63.100 -0.172 0.000 0.769 141 P CB 0.471 31.992 31.700 -0.297 0.000 0.840 142 L N 4.175 125.425 121.223 0.046 0.000 2.376 142 L HA 0.559 4.898 4.340 -0.001 0.000 0.258 142 L C 0.405 177.223 176.870 -0.086 0.000 1.013 142 L CA -1.005 53.794 54.840 -0.068 0.000 0.822 142 L CB 1.731 43.693 42.059 -0.161 0.000 1.388 142 L HN 0.602 nan 8.230 nan 0.000 0.413 143 H N -1.186 117.614 119.070 -0.450 0.000 2.907 143 H HA 0.796 5.352 4.556 -0.001 0.000 0.361 143 H C -1.685 173.220 175.328 -0.706 0.000 1.194 143 H CA -0.894 54.808 56.048 -0.577 0.000 1.152 143 H CB 1.923 31.221 29.762 -0.774 0.000 1.867 143 H HN 0.379 nan 8.280 nan 0.000 0.561 144 Y N -0.365 119.868 120.300 -0.111 0.000 2.545 144 Y HA 0.486 5.035 4.550 -0.001 0.000 0.348 144 Y C -0.024 175.628 175.900 -0.412 0.000 1.002 144 Y CA -0.960 56.993 58.100 -0.245 0.000 1.039 144 Y CB 2.761 41.164 38.460 -0.095 0.000 1.271 144 Y HN 0.828 nan 8.280 nan 0.000 0.467 145 T N 2.161 116.406 114.554 -0.515 0.000 2.916 145 T HA 0.779 5.128 4.350 -0.001 0.000 0.298 145 T C -1.813 172.353 174.700 -0.891 0.000 1.031 145 T CA -0.549 61.251 62.100 -0.502 0.000 0.993 145 T CB 0.389 69.065 68.868 -0.319 0.000 1.045 145 T HN 0.383 nan 8.240 nan 0.000 0.454 146 F N 1.644 121.474 119.950 -0.199 0.000 2.578 146 F HA 0.637 5.163 4.527 -0.001 0.000 0.311 146 F C 0.224 175.904 175.800 -0.200 0.000 1.094 146 F CA -0.674 57.192 58.000 -0.224 0.000 0.923 146 F CB 2.938 41.853 39.000 -0.141 0.000 1.230 146 F HN 0.433 nan 8.300 nan 0.000 0.450 147 T N 1.625 116.163 114.554 -0.026 0.000 2.937 147 T HA 0.249 4.598 4.350 -0.001 0.000 0.297 147 T C -0.971 173.737 174.700 0.013 0.000 0.991 147 T CA -0.786 61.306 62.100 -0.013 0.000 0.990 147 T CB 1.437 70.294 68.868 -0.017 0.000 0.991 147 T HN 0.326 nan 8.240 nan 0.000 0.440 148 D N 1.484 121.892 120.400 0.013 0.000 2.364 148 D HA 0.257 4.896 4.640 -0.001 0.000 0.236 148 D C 1.406 177.711 176.300 0.008 0.000 1.221 148 D CA -0.106 53.895 54.000 0.001 0.000 0.891 148 D CB 0.766 41.564 40.800 -0.003 0.000 1.190 148 D HN 0.585 nan 8.370 nan 0.000 0.449 149 A N 0.795 123.614 122.820 -0.003 0.000 1.972 149 A HA -0.169 4.150 4.320 -0.001 0.000 0.219 149 A C 2.028 179.616 177.584 0.005 0.000 1.169 149 A CA 2.023 54.062 52.037 0.003 0.000 0.635 149 A CB -0.590 18.405 19.000 -0.009 0.000 0.810 149 A HN 0.535 nan 8.150 nan 0.000 0.446 150 S N -1.812 113.889 115.700 0.001 0.000 2.474 150 S HA 0.277 4.746 4.470 -0.001 0.000 0.235 150 S C 1.553 176.157 174.600 0.007 0.000 0.997 150 S CA 1.351 59.553 58.200 0.002 0.000 0.949 150 S CB -0.420 62.779 63.200 -0.002 0.000 0.766 150 S HN 1.947 nan 8.310 nan 0.000 0.517 151 G N 0.264 109.071 108.800 0.013 0.000 2.176 151 G HA2 -0.221 3.739 3.960 -0.001 0.000 0.232 151 G HA3 -0.221 3.739 3.960 -0.001 0.000 0.232 151 G C -0.221 174.688 174.900 0.015 0.000 0.986 151 G CA 0.093 45.203 45.100 0.018 0.000 0.643 151 G HN 0.589 nan 8.290 nan 0.000 0.522 152 E N 0.988 121.193 120.200 0.009 0.000 2.316 152 E HA 0.523 4.872 4.350 -0.001 0.000 0.275 152 E C -0.357 176.248 176.600 0.007 0.000 1.029 152 E CA 0.093 56.496 56.400 0.006 0.000 0.871 152 E CB 0.692 30.393 29.700 0.001 0.000 1.022 152 E HN 0.189 nan 8.360 nan 0.000 0.418 153 S N 3.306 119.007 115.700 0.001 0.000 2.503 153 S HA 0.585 5.055 4.470 -0.001 0.000 0.301 153 S C -0.258 174.327 174.600 -0.025 0.000 1.087 153 S CA -0.723 57.472 58.200 -0.008 0.000 1.042 153 S CB 0.903 64.095 63.200 -0.013 0.000 1.043 153 S HN 0.510 nan 8.310 nan 0.000 0.489 154 I N -1.135 119.430 120.570 -0.008 0.000 3.239 154 I HA 0.902 5.072 4.170 -0.001 0.000 0.314 154 I C -1.396 174.705 176.117 -0.028 0.000 1.126 154 I CA -1.194 60.100 61.300 -0.010 0.000 0.973 154 I CB 1.941 39.969 38.000 0.047 0.000 1.252 154 I HN 0.313 nan 8.210 nan 0.000 0.463 155 V N 3.135 123.039 119.914 -0.018 0.000 2.623 155 V HA 0.490 4.610 4.120 -0.001 0.000 0.304 155 V C -0.663 175.504 176.094 0.121 0.000 1.054 155 V CA -0.232 62.059 62.300 -0.015 0.000 0.882 155 V CB 1.937 33.686 31.823 -0.123 0.000 1.002 155 V HN 0.522 nan 8.190 nan 0.000 0.424 156 I N 4.213 124.885 120.570 0.169 0.000 2.389 156 I HA 0.479 4.648 4.170 -0.001 0.000 0.288 156 I C -0.146 176.128 176.117 0.261 0.000 0.999 156 I CA -0.145 61.296 61.300 0.236 0.000 1.129 156 I CB 1.752 39.934 38.000 0.304 0.000 1.288 156 I HN 0.578 nan 8.210 nan 0.000 0.444 157 E N 7.943 128.286 120.200 0.238 0.000 2.185 157 E HA 0.312 4.661 4.350 -0.001 0.000 0.261 157 E C -2.369 174.440 176.600 0.348 0.000 0.879 157 E CA -1.880 54.667 56.400 0.244 0.000 0.756 157 E CB 1.695 31.521 29.700 0.211 0.000 1.152 157 E HN 0.243 nan 8.360 nan 0.000 0.416 158 P HA 0.077 nan 4.420 nan 0.000 0.252 158 P C -0.840 176.637 177.300 0.295 0.000 1.727 158 P CA -0.151 63.164 63.100 0.358 0.000 1.134 158 P CB 0.349 32.317 31.700 0.447 0.000 1.876 159 D N 1.683 122.249 120.400 0.277 0.000 2.411 159 D HA 0.074 4.714 4.640 -0.001 0.000 0.251 159 D C 1.461 177.828 176.300 0.111 0.000 1.201 159 D CA -0.469 53.666 54.000 0.225 0.000 0.996 159 D CB 1.318 42.270 40.800 0.253 0.000 1.101 159 D HN 0.098 nan 8.370 nan 0.000 0.504 160 K N -0.135 120.303 120.400 0.063 0.000 2.063 160 K HA -0.133 4.186 4.320 -0.001 0.000 0.208 160 K C 1.451 178.076 176.600 0.042 0.000 1.048 160 K CA 1.459 57.754 56.287 0.015 0.000 0.928 160 K CB -0.245 32.240 32.500 -0.024 0.000 0.713 160 K HN 0.549 nan 8.250 nan 0.000 0.442 161 T N -1.971 112.623 114.554 0.067 0.000 3.194 161 T HA 0.284 4.634 4.350 -0.001 0.000 0.251 161 T C 0.713 175.460 174.700 0.078 0.000 1.132 161 T CA 0.298 62.438 62.100 0.066 0.000 1.028 161 T CB 0.106 69.016 68.868 0.071 0.000 0.976 161 T HN 0.423 nan 8.240 nan 0.000 0.535 162 G N 1.060 109.917 108.800 0.095 0.000 2.462 162 G HA2 0.055 4.015 3.960 -0.001 0.000 0.685 162 G HA3 0.055 4.015 3.960 -0.001 0.000 0.685 162 G C -0.946 174.033 174.900 0.132 0.000 1.295 162 G CA -0.857 44.306 45.100 0.105 0.000 0.941 162 G HN 0.279 nan 8.290 nan 0.000 0.554 163 I N 1.446 122.095 120.570 0.132 0.000 2.662 163 I HA 0.211 4.381 4.170 -0.001 0.000 0.285 163 I C 1.039 177.222 176.117 0.110 0.000 1.161 163 I CA 0.695 62.084 61.300 0.148 0.000 1.415 163 I CB 0.284 38.363 38.000 0.132 0.000 1.385 163 I HN 0.468 nan 8.210 nan 0.000 0.552 164 T N 7.614 122.242 114.554 0.122 0.000 2.795 164 T HA 0.513 4.862 4.350 -0.001 0.000 0.282 164 T C 0.184 174.844 174.700 -0.067 0.000 0.980 164 T CA -0.461 61.656 62.100 0.027 0.000 1.012 164 T CB 1.415 70.330 68.868 0.077 0.000 0.936 164 T HN 0.166 nan 8.240 nan 0.000 0.457 165 I N 3.852 124.315 120.570 -0.180 0.000 2.377 165 I HA 0.303 4.473 4.170 -0.001 0.000 0.293 165 I C 0.055 175.940 176.117 -0.387 0.000 0.987 165 I CA -0.722 60.478 61.300 -0.166 0.000 1.185 165 I CB 1.353 39.313 38.000 -0.066 0.000 1.341 165 I HN 0.593 nan 8.210 nan 0.000 0.455 166 H N 6.184 125.254 119.070 -0.000 0.000 2.638 166 H HA 0.423 4.979 4.556 -0.001 0.000 0.317 166 H C -0.216 175.055 175.328 -0.095 0.000 1.006 166 H CA -0.544 55.470 56.048 -0.057 0.000 1.222 166 H CB 1.684 31.328 29.762 -0.198 0.000 1.419 166 H HN 0.369 nan 8.280 nan 0.000 0.489 167 R N 2.401 122.923 120.500 0.036 0.000 2.404 167 R HA 0.113 4.452 4.340 -0.001 0.000 0.291 167 R C 0.161 176.466 176.300 0.008 0.000 1.025 167 R CA -0.853 55.253 56.100 0.011 0.000 0.991 167 R CB 1.382 31.689 30.300 0.012 0.000 1.053 167 R HN 0.698 nan 8.270 nan 0.000 0.479 168 K N -0.153 120.243 120.400 -0.007 0.000 4.789 168 K HA -0.227 4.092 4.320 -0.001 0.000 0.290 168 K C -0.244 176.358 176.600 0.002 0.000 0.798 168 K CA 1.014 57.299 56.287 -0.002 0.000 0.860 168 K CB -1.638 30.868 32.500 0.011 0.000 1.852 168 K HN 0.796 nan 8.250 nan 0.000 0.413 169 T N -1.069 113.455 114.554 -0.050 0.000 2.814 169 T HA 0.452 4.801 4.350 -0.001 0.000 0.284 169 T C 1.641 176.378 174.700 0.062 0.000 0.998 169 T CA -0.378 61.695 62.100 -0.046 0.000 0.935 169 T CB 0.648 69.256 68.868 -0.432 0.000 1.167 169 T HN 0.602 nan 8.240 nan 0.000 0.545 170 I N -2.344 118.337 120.570 0.184 0.000 3.444 170 I HA 0.400 4.570 4.170 -0.001 0.000 0.287 170 I C 1.423 177.570 176.117 0.052 0.000 1.302 170 I CA 0.145 61.511 61.300 0.110 0.000 1.368 170 I CB -1.090 36.979 38.000 0.116 0.000 1.048 170 I HN 1.012 nan 8.210 nan 0.000 0.487 171 G N 1.308 110.139 108.800 0.051 0.000 2.212 171 G HA2 -0.166 3.794 3.960 -0.001 0.000 0.255 171 G HA3 -0.166 3.794 3.960 -0.001 0.000 0.255 171 G C -0.191 174.714 174.900 0.008 0.000 1.062 171 G CA 0.107 45.226 45.100 0.032 0.000 0.815 171 G HN 0.375 nan 8.290 nan 0.000 0.497 172 V N 0.927 120.834 119.914 -0.011 0.000 2.760 172 V HA 0.888 5.008 4.120 -0.001 0.000 0.309 172 V C 0.095 176.127 176.094 -0.104 0.000 1.077 172 V CA -0.675 61.506 62.300 -0.198 0.000 0.910 172 V CB 2.201 33.690 31.823 -0.557 0.000 1.008 172 V HN 0.507 nan 8.190 nan 0.000 0.424 173 M N 3.999 123.539 119.600 -0.101 0.000 2.325 173 M HA 0.426 4.905 4.480 -0.001 0.000 0.285 173 M C -0.311 176.016 176.300 0.046 0.000 1.119 173 M CA -0.064 55.276 55.300 0.066 0.000 0.959 173 M CB 2.334 34.939 32.600 0.008 0.000 1.737 173 M HN 0.976 nan 8.290 nan 0.000 0.486 174 T N 1.869 116.510 114.554 0.145 0.000 1.654 174 T HA 0.577 4.927 4.350 -0.001 0.000 0.183 174 T C 0.161 175.038 174.700 0.295 0.000 0.710 174 T CA -0.121 62.074 62.100 0.158 0.000 1.182 174 T CB 0.659 69.607 68.868 0.133 0.000 3.311 174 T HN 0.692 nan 8.240 nan 0.000 0.424 175 N N 0.093 118.939 118.700 0.243 0.000 3.178 175 N HA 0.590 5.330 4.740 -0.001 0.000 0.352 175 N C -0.744 174.890 175.510 0.206 0.000 1.423 175 N CA -0.861 52.314 53.050 0.208 0.000 0.698 175 N CB 0.714 39.318 38.487 0.195 0.000 1.400 175 N HN 0.521 nan 8.380 nan 0.000 0.586 176 S N 1.624 117.431 115.700 0.179 0.000 2.589 176 S HA 0.174 4.643 4.470 -0.001 0.000 0.265 176 S C -2.021 172.622 174.600 0.071 0.000 1.342 176 S CA -0.740 57.530 58.200 0.116 0.000 1.005 176 S CB 0.353 63.591 63.200 0.064 0.000 0.909 176 S HN 0.374 nan 8.310 nan 0.000 0.555 177 P HA 0.217 nan 4.420 nan 0.000 0.337 177 P C 0.351 177.475 177.300 -0.294 0.000 1.340 177 P CA -0.382 62.255 63.100 -0.772 0.000 0.764 177 P CB -0.230 30.868 31.700 -1.005 0.000 1.718 178 G N -1.901 106.678 108.800 -0.369 0.000 2.554 178 G HA2 -0.068 3.891 3.960 -0.001 0.000 0.238 178 G HA3 -0.068 3.891 3.960 -0.001 0.000 0.238 178 G C 0.454 175.423 174.900 0.115 0.000 1.259 178 G CA -0.178 44.956 45.100 0.056 0.000 0.843 178 G HN 0.490 nan 8.290 nan 0.000 0.582 179 Y N 0.396 120.672 120.300 -0.041 0.000 2.128 179 Y HA -0.233 4.316 4.550 -0.001 0.000 0.284 179 Y C 2.672 178.434 175.900 -0.231 0.000 1.154 179 Y CA 2.641 60.612 58.100 -0.215 0.000 1.149 179 Y CB -0.034 38.126 38.460 -0.499 0.000 0.976 179 Y HN 0.713 nan 8.280 nan 0.000 0.505 180 E N -0.600 119.449 120.200 -0.251 0.000 2.085 180 E HA -0.293 4.056 4.350 -0.001 0.000 0.194 180 E C 1.996 178.484 176.600 -0.186 0.000 0.994 180 E CA 1.791 58.092 56.400 -0.165 0.000 0.801 180 E CB -0.695 29.063 29.700 0.096 0.000 0.743 180 E HN 0.660 nan 8.360 nan 0.000 0.453 181 W N 0.748 121.880 121.300 -0.280 0.000 2.335 181 W HA -0.248 4.411 4.660 -0.001 0.000 0.311 181 W C 2.241 178.480 176.519 -0.467 0.000 1.213 181 W CA 2.170 59.318 57.345 -0.328 0.000 1.274 181 W CB -0.251 29.002 29.460 -0.346 0.000 1.148 181 W HN 0.241 nan 8.180 nan 0.000 0.498 182 H N -0.555 118.381 119.070 -0.223 0.000 2.319 182 H HA -0.225 4.331 4.556 -0.001 0.000 0.299 182 H C 2.103 176.958 175.328 -0.789 0.000 1.092 182 H CA 2.132 57.758 56.048 -0.705 0.000 1.302 182 H CB -0.885 27.910 29.762 -1.611 0.000 1.373 182 H HN 0.380 nan 8.280 nan 0.000 0.497 183 Q N 0.320 119.721 119.800 -0.666 0.000 2.124 183 Q HA -0.118 4.222 4.340 -0.001 0.000 0.202 183 Q C 1.902 177.727 176.000 -0.291 0.000 0.977 183 Q CA 1.726 57.260 55.803 -0.448 0.000 0.850 183 Q CB 0.185 28.605 28.738 -0.530 0.000 0.901 183 Q HN 0.318 nan 8.270 nan 0.000 0.429 184 T N 0.731 115.071 114.554 -0.357 0.000 2.777 184 T HA -0.135 4.214 4.350 -0.001 0.000 0.266 184 T C 1.499 175.977 174.700 -0.371 0.000 1.040 184 T CA 1.235 63.142 62.100 -0.322 0.000 1.141 184 T CB -0.374 68.278 68.868 -0.361 0.000 0.868 184 T HN 0.446 nan 8.240 nan 0.000 0.444 185 N N 0.729 119.078 118.700 -0.585 0.000 2.137 185 N HA -0.104 4.635 4.740 -0.001 0.000 0.190 185 N C 1.817 177.292 175.510 -0.060 0.000 1.017 185 N CA 0.842 53.616 53.050 -0.460 0.000 0.859 185 N CB -0.204 37.861 38.487 -0.703 0.000 1.002 185 N HN 0.341 nan 8.380 nan 0.000 0.428 186 L N 0.896 122.118 121.223 -0.001 0.000 2.051 186 L HA -0.215 4.125 4.340 -0.001 0.000 0.214 186 L C 2.497 179.516 176.870 0.248 0.000 1.076 186 L CA 1.338 56.304 54.840 0.209 0.000 0.758 186 L CB -0.429 41.704 42.059 0.125 0.000 0.890 186 L HN 0.174 nan 8.230 nan 0.000 0.433 187 R N -0.053 120.500 120.500 0.088 0.000 2.139 187 R HA -0.182 4.158 4.340 -0.001 0.000 0.243 187 R C 2.274 178.594 176.300 0.035 0.000 1.145 187 R CA 1.345 57.478 56.100 0.055 0.000 0.976 187 R CB -0.559 29.729 30.300 -0.021 0.000 0.866 187 R HN 0.409 nan 8.270 nan 0.000 0.449 188 A N -0.340 122.487 122.820 0.011 0.000 2.168 188 A HA -0.079 4.241 4.320 -0.001 0.000 0.215 188 A C 0.685 178.048 177.584 -0.368 0.000 1.152 188 A CA 0.786 52.714 52.037 -0.181 0.000 0.716 188 A CB -0.043 18.806 19.000 -0.252 0.000 0.794 188 A HN 0.347 nan 8.150 nan 0.000 0.465 189 Y N -0.671 119.592 120.300 -0.062 0.000 2.660 189 Y HA 0.236 4.786 4.550 -0.001 0.000 0.254 189 Y C 1.521 177.315 175.900 -0.177 0.000 1.176 189 Y CA -0.549 57.436 58.100 -0.192 0.000 1.195 189 Y CB -0.219 38.029 38.460 -0.353 0.000 1.190 189 Y HN 0.422 nan 8.280 nan 0.000 0.535 190 I N -2.775 117.877 120.570 0.137 0.000 2.850 190 I HA -0.000 4.169 4.170 -0.001 0.000 0.266 190 I C 1.790 177.988 176.117 0.135 0.000 1.257 190 I CA 1.567 63.005 61.300 0.230 0.000 1.465 190 I CB -0.214 37.894 38.000 0.179 0.000 1.091 190 I HN 0.201 nan 8.210 nan 0.000 0.467 191 G N 1.114 109.925 108.800 0.017 0.000 3.042 191 G HA2 0.188 4.148 3.960 -0.001 0.000 0.212 191 G HA3 0.188 4.148 3.960 -0.001 0.000 0.212 191 G C 0.560 175.447 174.900 -0.023 0.000 1.166 191 G CA -0.116 44.983 45.100 -0.002 0.000 0.767 191 G HN 0.243 nan 8.290 nan 0.000 0.546 192 V N 2.570 122.439 119.914 -0.075 0.000 2.370 192 V HA 0.393 4.513 4.120 -0.001 0.000 0.257 192 V C 0.739 176.846 176.094 0.022 0.000 1.064 192 V CA 0.322 62.561 62.300 -0.101 0.000 0.975 192 V CB -0.085 31.521 31.823 -0.363 0.000 1.067 192 V HN 0.411 nan 8.190 nan 0.000 0.485 193 T N 3.058 117.600 114.554 -0.020 0.000 2.888 193 T HA 0.544 4.893 4.350 -0.001 0.000 0.288 193 T C -2.261 172.312 174.700 -0.212 0.000 1.063 193 T CA -1.997 59.980 62.100 -0.205 0.000 1.010 193 T CB 2.365 71.133 68.868 -0.167 0.000 1.214 193 T HN 0.255 nan 8.240 nan 0.000 0.533 194 P HA 0.104 nan 4.420 nan 0.000 0.223 194 P C -0.321 176.902 177.300 -0.129 0.000 1.151 194 P CA 0.469 63.433 63.100 -0.227 0.000 0.787 194 P CB -0.247 31.294 31.700 -0.266 0.000 0.788 195 N N 0.798 119.429 118.700 -0.116 0.000 2.498 195 N HA 0.270 5.009 4.740 -0.001 0.000 0.287 195 N C -2.507 172.973 175.510 -0.050 0.000 1.097 195 N CA -1.849 51.160 53.050 -0.069 0.000 0.973 195 N CB -0.195 38.260 38.487 -0.054 0.000 1.153 195 N HN 0.045 nan 8.380 nan 0.000 0.472 196 P HA 0.152 nan 4.420 nan 0.000 0.271 196 P C -2.402 174.877 177.300 -0.036 0.000 1.216 196 P CA -0.944 62.134 63.100 -0.037 0.000 0.776 196 P CB -0.231 31.450 31.700 -0.032 0.000 0.881 197 P HA 0.145 nan 4.420 nan 0.000 0.271 197 P C -0.096 177.183 177.300 -0.036 0.000 1.218 197 P CA -0.051 63.025 63.100 -0.040 0.000 0.780 197 P CB 0.677 32.346 31.700 -0.052 0.000 0.901 198 Q N 0.927 120.710 119.800 -0.030 0.000 2.421 198 Q HA 0.074 4.413 4.340 -0.001 0.000 0.255 198 Q C -0.042 175.941 176.000 -0.028 0.000 1.013 198 Q CA -0.074 55.714 55.803 -0.025 0.000 0.895 198 Q CB 0.395 29.121 28.738 -0.020 0.000 1.271 198 Q HN 0.427 nan 8.270 nan 0.000 0.460 199 D N 1.383 121.769 120.400 -0.024 0.000 2.362 199 D HA 0.263 4.903 4.640 -0.001 0.000 0.242 199 D C 0.063 176.350 176.300 -0.022 0.000 1.132 199 D CA 0.182 54.167 54.000 -0.024 0.000 0.907 199 D CB 0.557 41.347 40.800 -0.016 0.000 1.195 199 D HN 0.415 nan 8.370 nan 0.000 0.429 200 I N -3.165 117.391 120.570 -0.023 0.000 3.445 200 I HA 0.591 4.760 4.170 -0.001 0.000 0.303 200 I C -0.602 175.506 176.117 -0.015 0.000 1.129 200 I CA -1.044 60.244 61.300 -0.020 0.000 0.989 200 I CB 1.798 39.783 38.000 -0.025 0.000 1.314 200 I HN 0.046 nan 8.210 nan 0.000 0.488 201 M N 1.677 121.270 119.600 -0.013 0.000 2.593 201 M HA 0.504 4.984 4.480 -0.001 0.000 0.290 201 M C -1.434 174.861 176.300 -0.009 0.000 1.244 201 M CA -0.468 54.827 55.300 -0.009 0.000 0.857 201 M CB 2.723 35.319 32.600 -0.006 0.000 1.738 201 M HN 0.580 nan 8.290 nan 0.000 0.461 202 M N 1.760 121.357 119.600 -0.006 0.000 1.980 202 M HA 0.380 4.860 4.480 -0.001 0.000 0.282 202 M C 0.431 176.729 176.300 -0.003 0.000 0.878 202 M CA -0.065 55.231 55.300 -0.005 0.000 0.900 202 M CB 1.454 34.051 32.600 -0.005 0.000 1.577 202 M HN 1.083 nan 8.290 nan 0.000 0.396 203 G N 2.433 111.231 108.800 -0.003 0.000 2.574 203 G HA2 -0.270 3.689 3.960 -0.001 0.000 0.301 203 G HA3 -0.270 3.689 3.960 -0.001 0.000 0.301 203 G C 0.249 175.148 174.900 -0.002 0.000 1.166 203 G CA 0.519 45.617 45.100 -0.002 0.000 0.971 203 G HN 0.624 nan 8.290 nan 0.000 0.542 204 D N 0.930 121.330 120.400 -0.000 0.000 2.349 204 D HA 0.222 4.861 4.640 -0.001 0.000 0.214 204 D C 1.023 177.324 176.300 0.002 0.000 1.063 204 D CA -0.026 53.974 54.000 0.000 0.000 0.847 204 D CB 0.289 41.089 40.800 0.001 0.000 0.933 204 D HN 0.287 nan 8.370 nan 0.000 0.513 205 L N 1.770 122.994 121.223 0.002 0.000 2.319 205 L HA 0.113 4.452 4.340 -0.001 0.000 0.280 205 L C -0.199 176.673 176.870 0.003 0.000 1.099 205 L CA -0.127 54.715 54.840 0.005 0.000 0.828 205 L CB 0.850 42.913 42.059 0.006 0.000 1.150 205 L HN -0.269 nan 8.230 nan 0.000 0.442 206 D N 6.237 126.641 120.400 0.005 0.000 2.277 206 D HA 0.316 4.955 4.640 -0.001 0.000 0.249 206 D C -0.351 175.953 176.300 0.006 0.000 1.134 206 D CA 0.042 54.044 54.000 0.004 0.000 0.863 206 D CB 1.789 42.592 40.800 0.005 0.000 1.143 206 D HN 0.367 nan 8.370 nan 0.000 0.458 207 L N 1.983 123.204 121.223 -0.003 0.000 2.325 207 L HA 0.373 4.713 4.340 -0.001 0.000 0.281 207 L C 0.428 177.287 176.870 -0.019 0.000 1.004 207 L CA -0.300 54.535 54.840 -0.009 0.000 0.823 207 L CB 2.096 44.142 42.059 -0.022 0.000 1.236 207 L HN 0.179 nan 8.230 nan 0.000 0.415 208 T N 2.754 117.301 114.554 -0.012 0.000 2.896 208 T HA 0.596 4.945 4.350 -0.001 0.000 0.297 208 T C -2.506 172.172 174.700 -0.037 0.000 1.108 208 T CA -1.226 60.863 62.100 -0.018 0.000 1.004 208 T CB 1.926 70.799 68.868 0.009 0.000 1.159 208 T HN 0.275 nan 8.240 nan 0.000 0.499 209 P HA 0.193 nan 4.420 nan 0.000 0.269 209 P C 0.373 177.702 177.300 0.047 0.000 1.217 209 P CA -0.249 62.792 63.100 -0.099 0.000 0.783 209 P CB 0.243 31.907 31.700 -0.061 0.000 0.898 210 F N 0.115 120.060 119.950 -0.008 0.000 2.234 210 F HA 0.076 4.603 4.527 -0.001 0.000 0.299 210 F C 1.864 177.658 175.800 -0.010 0.000 1.087 210 F CA 1.512 59.507 58.000 -0.008 0.000 1.340 210 F CB -1.039 37.957 39.000 -0.006 0.000 1.031 210 F HN 0.515 nan 8.300 nan 0.000 0.500 211 G N -1.726 107.170 108.800 0.160 0.000 3.183 211 G HA2 0.287 4.247 3.960 -0.001 0.000 0.140 211 G HA3 0.287 4.247 3.960 -0.001 0.000 0.140 211 G C -0.984 173.938 174.900 0.037 0.000 1.209 211 G CA -0.344 44.804 45.100 0.080 0.000 1.438 211 G HN 0.012 nan 8.290 nan 0.000 0.700 212 Q N -1.006 118.807 119.800 0.023 0.000 2.333 212 Q HA 0.581 4.920 4.340 -0.001 0.000 0.266 212 Q C 0.814 176.812 176.000 -0.004 0.000 1.053 212 Q CA 0.733 56.535 55.803 -0.003 0.000 0.890 212 Q CB 1.525 30.253 28.738 -0.017 0.000 1.337 212 Q HN 1.821 nan 8.270 nan 0.000 0.474 213 G N -0.325 108.463 108.800 -0.020 0.000 2.241 213 G HA2 -0.299 3.661 3.960 -0.001 0.000 0.244 213 G HA3 -0.299 3.661 3.960 -0.001 0.000 0.244 213 G C 0.806 175.706 174.900 0.000 0.000 0.998 213 G CA 0.641 45.733 45.100 -0.013 0.000 0.621 213 G HN 0.916 nan 8.290 nan 0.000 0.519 214 A N 0.842 123.652 122.820 -0.016 0.000 2.225 214 A HA 0.411 4.730 4.320 -0.001 0.000 0.215 214 A C 2.522 180.092 177.584 -0.023 0.000 1.164 214 A CA 1.959 53.978 52.037 -0.030 0.000 0.710 214 A CB -0.735 18.225 19.000 -0.066 0.000 0.780 214 A HN 1.624 nan 8.150 nan 0.000 0.473 215 G N -0.510 108.281 108.800 -0.015 0.000 2.471 215 G HA2 0.087 4.047 3.960 -0.001 0.000 0.219 215 G HA3 0.087 4.047 3.960 -0.001 0.000 0.219 215 G C 1.277 176.185 174.900 0.014 0.000 1.125 215 G CA 0.924 46.015 45.100 -0.016 0.000 0.775 215 G HN 0.640 nan 8.290 nan 0.000 0.548 216 G N 0.032 108.870 108.800 0.064 0.000 2.813 216 G HA2 0.170 4.129 3.960 -0.001 0.000 0.209 216 G HA3 0.170 4.129 3.960 -0.001 0.000 0.209 216 G C 0.659 175.585 174.900 0.044 0.000 1.150 216 G CA -0.370 44.796 45.100 0.111 0.000 0.785 216 G HN 0.375 nan 8.290 nan 0.000 0.535 217 L N 1.290 122.520 121.223 0.012 0.000 2.737 217 L HA 0.341 4.680 4.340 -0.001 0.000 0.279 217 L C 1.326 178.188 176.870 -0.013 0.000 1.200 217 L CA 1.461 56.297 54.840 -0.006 0.000 0.952 217 L CB -0.018 42.022 42.059 -0.032 0.000 1.240 217 L HN 0.390 nan 8.230 nan 0.000 0.486 218 G N 3.474 112.278 108.800 0.006 0.000 2.481 218 G HA2 -0.195 3.764 3.960 -0.001 0.000 0.200 218 G HA3 -0.195 3.764 3.960 -0.001 0.000 0.200 218 G C 0.223 175.197 174.900 0.123 0.000 1.012 218 G CA -0.049 45.068 45.100 0.028 0.000 0.676 218 G HN 0.662 nan 8.290 nan 0.000 0.488 219 L N 3.861 125.109 121.223 0.042 0.000 2.499 219 L HA 0.331 4.671 4.340 -0.001 0.000 0.273 219 L C -1.189 175.677 176.870 -0.008 0.000 1.195 219 L CA -1.042 53.774 54.840 -0.039 0.000 0.882 219 L CB 0.724 42.701 42.059 -0.136 0.000 1.133 219 L HN 0.176 nan 8.230 nan 0.000 0.483 220 P HA 0.148 nan 4.420 nan 0.000 0.279 220 P C 0.110 177.369 177.300 -0.070 0.000 1.239 220 P CA -0.390 62.694 63.100 -0.027 0.000 0.789 220 P CB 1.305 32.992 31.700 -0.021 0.000 0.933 221 G N 1.588 110.342 108.800 -0.077 0.000 3.126 221 G HA2 0.037 3.996 3.960 -0.001 0.000 0.224 221 G HA3 0.037 3.996 3.960 -0.001 0.000 0.224 221 G C 0.177 174.890 174.900 -0.311 0.000 1.142 221 G CA -0.150 44.862 45.100 -0.147 0.000 0.759 221 G HN 0.647 nan 8.290 nan 0.000 0.550 222 D N -1.066 119.191 120.400 -0.238 0.000 2.371 222 D HA 0.228 4.868 4.640 -0.001 0.000 0.242 222 D C 0.093 176.182 176.300 -0.352 0.000 1.218 222 D CA -0.677 53.160 54.000 -0.272 0.000 0.945 222 D CB 0.495 41.254 40.800 -0.070 0.000 1.137 222 D HN -0.050 nan 8.370 nan 0.000 0.464 223 F N -0.791 119.190 119.950 0.053 0.000 2.645 223 F HA 0.164 4.691 4.527 -0.001 0.000 0.300 223 F C 1.009 176.843 175.800 0.057 0.000 1.115 223 F CA -0.421 57.611 58.000 0.055 0.000 1.355 223 F CB -0.747 38.284 39.000 0.052 0.000 1.026 223 F HN 0.343 nan 8.300 nan 0.000 0.536 224 T N -2.335 112.318 114.554 0.166 0.000 2.855 224 T HA 0.062 4.412 4.350 -0.001 0.000 0.314 224 T C -1.563 173.235 174.700 0.163 0.000 1.077 224 T CA -1.323 60.861 62.100 0.141 0.000 1.095 224 T CB 1.107 70.033 68.868 0.098 0.000 0.987 224 T HN -0.119 nan 8.240 nan 0.000 0.546 225 P HA -0.135 nan 4.420 nan 0.000 0.215 225 P C 2.035 179.515 177.300 0.301 0.000 1.153 225 P CA 1.611 64.838 63.100 0.211 0.000 0.853 225 P CB -0.194 31.631 31.700 0.207 0.000 0.788 226 S N -0.186 115.705 115.700 0.319 0.000 2.356 226 S HA -0.145 4.324 4.470 -0.001 0.000 0.223 226 S C 2.177 176.934 174.600 0.262 0.000 1.032 226 S CA 1.292 59.735 58.200 0.405 0.000 1.005 226 S CB -1.634 61.739 63.200 0.288 0.000 0.867 226 S HN 0.124 nan 8.310 nan 0.000 0.449 227 A N 2.686 125.592 122.820 0.143 0.000 1.877 227 A HA -0.070 4.249 4.320 -0.001 0.000 0.216 227 A C 2.407 180.021 177.584 0.051 0.000 1.186 227 A CA 1.434 53.495 52.037 0.041 0.000 0.620 227 A CB -0.665 18.338 19.000 0.005 0.000 0.822 227 A HN 0.561 nan 8.150 nan 0.000 0.443 228 R N -2.082 118.487 120.500 0.115 0.000 2.096 228 R HA -0.127 4.213 4.340 -0.001 0.000 0.235 228 R C 1.981 178.333 176.300 0.088 0.000 1.127 228 R CA 1.510 57.676 56.100 0.111 0.000 0.968 228 R CB -0.527 29.868 30.300 0.158 0.000 0.861 228 R HN 0.574 nan 8.270 nan 0.000 0.440 229 F N 1.309 121.260 119.950 0.000 0.000 2.095 229 F HA -0.223 4.303 4.527 -0.001 0.000 0.298 229 F C 1.933 177.708 175.800 -0.042 0.000 1.104 229 F CA 1.311 59.286 58.000 -0.043 0.000 1.232 229 F CB -0.127 38.838 39.000 -0.058 0.000 0.987 229 F HN -0.106 nan 8.300 nan 0.000 0.475 230 L N 0.343 121.684 121.223 0.197 0.000 2.046 230 L HA -0.189 4.151 4.340 -0.001 0.000 0.208 230 L C 2.516 179.337 176.870 -0.081 0.000 1.077 230 L CA 1.665 56.536 54.840 0.052 0.000 0.747 230 L CB -1.342 40.573 42.059 -0.241 0.000 0.896 230 L HN 0.104 nan 8.230 nan 0.000 0.432 231 R N -1.472 118.927 120.500 -0.168 0.000 2.075 231 R HA -0.089 4.250 4.340 -0.001 0.000 0.232 231 R C 2.225 178.388 176.300 -0.228 0.000 1.126 231 R CA 1.035 56.945 56.100 -0.318 0.000 0.963 231 R CB -0.192 30.027 30.300 -0.135 0.000 0.858 231 R HN 0.172 nan 8.270 nan 0.000 0.435 232 V N 0.466 120.304 119.914 -0.125 0.000 2.379 232 V HA -0.186 3.933 4.120 -0.001 0.000 0.245 232 V C 2.264 178.262 176.094 -0.160 0.000 1.044 232 V CA 1.885 64.124 62.300 -0.101 0.000 1.036 232 V CB -0.458 31.264 31.823 -0.168 0.000 0.664 232 V HN 0.421 nan 8.190 nan 0.000 0.453 233 A N -0.992 121.668 122.820 -0.266 0.000 1.855 233 A HA -0.197 4.123 4.320 -0.001 0.000 0.215 233 A C 2.084 179.485 177.584 -0.305 0.000 1.191 233 A CA 1.723 53.577 52.037 -0.304 0.000 0.613 233 A CB -0.824 17.981 19.000 -0.325 0.000 0.829 233 A HN 0.516 nan 8.150 nan 0.000 0.442 234 Y N -1.447 118.717 120.300 -0.226 0.000 2.165 234 Y HA -0.264 4.286 4.550 -0.001 0.000 0.286 234 Y C 2.329 178.287 175.900 0.097 0.000 1.155 234 Y CA 1.731 59.716 58.100 -0.191 0.000 1.164 234 Y CB -0.441 37.761 38.460 -0.430 0.000 0.978 234 Y HN 0.512 nan 8.280 nan 0.000 0.513 235 W N 0.100 121.502 121.300 0.170 0.000 2.467 235 W HA -0.100 4.560 4.660 -0.001 0.000 0.275 235 W C 2.460 178.998 176.519 0.032 0.000 1.239 235 W CA 0.407 57.828 57.345 0.126 0.000 1.266 235 W CB -0.088 29.430 29.460 0.096 0.000 1.112 235 W HN -0.068 nan 8.180 nan 0.000 0.576 236 K N 1.991 122.488 120.400 0.162 0.000 2.057 236 K HA -0.228 4.092 4.320 -0.001 0.000 0.207 236 K C 2.007 178.588 176.600 -0.032 0.000 1.049 236 K CA 1.504 57.810 56.287 0.031 0.000 0.931 236 K CB -0.301 32.164 32.500 -0.058 0.000 0.714 236 K HN 0.017 nan 8.250 nan 0.000 0.440 237 K N -0.535 119.778 120.400 -0.144 0.000 2.032 237 K HA -0.179 4.140 4.320 -0.001 0.000 0.209 237 K C 1.629 178.050 176.600 -0.300 0.000 1.048 237 K CA 1.738 57.812 56.287 -0.355 0.000 0.927 237 K CB -0.104 31.924 32.500 -0.788 0.000 0.712 237 K HN 0.209 nan 8.250 nan 0.000 0.441 238 Y N 0.492 120.895 120.300 0.172 0.000 2.497 238 Y HA 0.047 4.596 4.550 -0.001 0.000 0.265 238 Y C 0.887 176.843 175.900 0.092 0.000 1.111 238 Y CA 0.428 58.625 58.100 0.161 0.000 1.288 238 Y CB -0.113 38.509 38.460 0.270 0.000 1.082 238 Y HN 0.041 nan 8.280 nan 0.000 0.536 239 T N -0.497 114.174 114.554 0.195 0.000 2.918 239 T HA 0.129 4.478 4.350 -0.001 0.000 0.302 239 T C 0.097 174.831 174.700 0.057 0.000 1.045 239 T CA -0.793 61.358 62.100 0.085 0.000 1.114 239 T CB 0.850 69.749 68.868 0.051 0.000 0.965 239 T HN 0.206 nan 8.240 nan 0.000 0.540 240 E N 1.669 121.886 120.200 0.029 0.000 2.467 240 E HA 0.018 4.367 4.350 -0.001 0.000 0.264 240 E C 0.318 176.923 176.600 0.008 0.000 1.020 240 E CA -0.098 56.313 56.400 0.018 0.000 0.945 240 E CB 0.468 30.169 29.700 0.002 0.000 0.942 240 E HN 0.467 nan 8.360 nan 0.000 0.449 241 K N 1.111 121.513 120.400 0.004 0.000 2.448 241 K HA 0.065 4.384 4.320 -0.001 0.000 0.278 241 K C -0.338 176.254 176.600 -0.014 0.000 1.009 241 K CA -0.083 56.200 56.287 -0.006 0.000 0.995 241 K CB 0.767 33.264 32.500 -0.005 0.000 0.917 241 K HN 0.544 nan 8.250 nan 0.000 0.481 242 A N 3.792 126.598 122.820 -0.023 0.000 2.450 242 A HA 0.064 4.384 4.320 -0.001 0.000 0.255 242 A C 0.834 178.401 177.584 -0.029 0.000 1.096 242 A CA 0.048 52.064 52.037 -0.035 0.000 0.778 242 A CB 0.309 19.276 19.000 -0.055 0.000 1.031 242 A HN 0.788 nan 8.150 nan 0.000 0.494 243 K N 0.737 121.120 120.400 -0.028 0.000 2.305 243 K HA -0.019 4.301 4.320 -0.001 0.000 0.199 243 K C 0.129 176.714 176.600 -0.024 0.000 1.047 243 K CA 1.251 57.525 56.287 -0.022 0.000 0.976 243 K CB 0.007 32.496 32.500 -0.018 0.000 0.765 243 K HN 0.966 nan 8.250 nan 0.000 0.474 244 N N -2.261 116.418 118.700 -0.035 0.000 3.243 244 N HA -0.032 4.707 4.740 -0.001 0.000 0.280 244 N C 0.108 175.585 175.510 -0.055 0.000 1.545 244 N CA -0.805 52.224 53.050 -0.035 0.000 0.854 244 N CB 0.547 39.017 38.487 -0.029 0.000 1.612 244 N HN -0.163 nan 8.380 nan 0.000 0.577 245 E N -0.679 119.492 120.200 -0.050 0.000 2.077 245 E HA -0.167 4.183 4.350 -0.001 0.000 0.193 245 E C 0.588 177.092 176.600 -0.159 0.000 0.989 245 E CA 1.981 58.336 56.400 -0.076 0.000 0.800 245 E CB -0.206 29.485 29.700 -0.014 0.000 0.746 245 E HN 0.656 nan 8.360 nan 0.000 0.452 246 T N 0.921 115.395 114.554 -0.133 0.000 2.777 246 T HA -0.110 4.239 4.350 -0.001 0.000 0.266 246 T C 1.524 176.105 174.700 -0.198 0.000 1.040 246 T CA 1.243 63.229 62.100 -0.189 0.000 1.141 246 T CB -0.167 68.634 68.868 -0.111 0.000 0.868 246 T HN 0.267 nan 8.240 nan 0.000 0.444 247 E N 0.624 120.747 120.200 -0.130 0.000 2.085 247 E HA -0.105 4.244 4.350 -0.001 0.000 0.194 247 E C 2.541 179.056 176.600 -0.141 0.000 0.994 247 E CA 1.013 57.349 56.400 -0.106 0.000 0.801 247 E CB -0.412 29.249 29.700 -0.065 0.000 0.743 247 E HN 0.546 nan 8.360 nan 0.000 0.453 248 G N 1.308 110.011 108.800 -0.162 0.000 2.459 248 G HA2 -0.270 3.689 3.960 -0.001 0.000 0.217 248 G HA3 -0.270 3.689 3.960 -0.001 0.000 0.217 248 G C 1.784 176.496 174.900 -0.312 0.000 1.183 248 G CA 1.117 46.104 45.100 -0.188 0.000 0.776 248 G HN 0.142 nan 8.290 nan 0.000 0.552 249 V N 1.286 120.917 119.914 -0.472 0.000 2.295 249 V HA -0.203 3.917 4.120 -0.001 0.000 0.246 249 V C 3.267 178.943 176.094 -0.696 0.000 1.049 249 V CA 2.537 64.375 62.300 -0.771 0.000 1.024 249 V CB -1.067 30.102 31.823 -1.091 0.000 0.648 249 V HN 0.647 nan 8.190 nan 0.000 0.447 250 T N -1.385 112.915 114.554 -0.424 0.000 2.904 250 T HA -0.185 4.165 4.350 -0.001 0.000 0.267 250 T C 1.624 176.226 174.700 -0.163 0.000 1.059 250 T CA 1.984 63.912 62.100 -0.287 0.000 1.137 250 T CB -0.706 68.050 68.868 -0.186 0.000 0.879 250 T HN 0.605 nan 8.240 nan 0.000 0.467 251 N N 0.551 119.202 118.700 -0.083 0.000 2.120 251 N HA 0.024 4.764 4.740 -0.001 0.000 0.188 251 N C 1.947 177.462 175.510 0.007 0.000 1.024 251 N CA 1.265 54.330 53.050 0.025 0.000 0.852 251 N CB -0.264 38.214 38.487 -0.014 0.000 1.003 251 N HN 0.330 nan 8.380 nan 0.000 0.424 252 L N 0.079 121.236 121.223 -0.111 0.000 2.046 252 L HA -0.155 4.185 4.340 -0.001 0.000 0.208 252 L C 1.808 178.725 176.870 0.078 0.000 1.077 252 L CA 0.975 55.763 54.840 -0.088 0.000 0.747 252 L CB -0.293 41.626 42.059 -0.233 0.000 0.896 252 L HN 0.183 nan 8.230 nan 0.000 0.432 253 F N -1.098 118.766 119.950 -0.143 0.000 2.407 253 F HA -0.121 4.406 4.527 -0.001 0.000 0.299 253 F C 2.615 178.339 175.800 -0.126 0.000 1.097 253 F CA 0.718 58.622 58.000 -0.160 0.000 1.422 253 F CB -0.866 37.996 39.000 -0.229 0.000 1.067 253 F HN 0.170 nan 8.300 nan 0.000 0.539 254 H N -0.364 118.782 119.070 0.127 0.000 2.343 254 H HA 0.033 4.588 4.556 -0.001 0.000 0.303 254 H C 2.502 177.865 175.328 0.059 0.000 1.068 254 H CA 1.285 57.366 56.048 0.055 0.000 1.359 254 H CB -0.395 29.372 29.762 0.009 0.000 1.402 254 H HN 0.186 nan 8.280 nan 0.000 0.515 255 I N 0.568 121.263 120.570 0.209 0.000 2.163 255 I HA -0.266 3.903 4.170 -0.001 0.000 0.243 255 I C 2.192 178.415 176.117 0.177 0.000 1.085 255 I CA 1.066 62.479 61.300 0.190 0.000 1.347 255 I CB -0.271 37.817 38.000 0.146 0.000 1.044 255 I HN 0.099 nan 8.210 nan 0.000 0.408 256 L N 0.493 121.794 121.223 0.131 0.000 2.465 256 L HA -0.112 4.227 4.340 -0.001 0.000 0.224 256 L C 2.584 179.510 176.870 0.093 0.000 1.145 256 L CA 0.964 55.858 54.840 0.091 0.000 0.834 256 L CB -0.538 41.550 42.059 0.049 0.000 0.944 256 L HN 0.370 nan 8.230 nan 0.000 0.451 257 S N -1.249 114.518 115.700 0.112 0.000 2.481 257 S HA -0.122 4.348 4.470 -0.001 0.000 0.231 257 S C 2.030 176.724 174.600 0.156 0.000 0.996 257 S CA 0.809 59.069 58.200 0.100 0.000 0.942 257 S CB -0.290 62.976 63.200 0.109 0.000 0.768 257 S HN 0.506 nan 8.310 nan 0.000 0.520 258 S N 1.107 116.928 115.700 0.201 0.000 2.562 258 S HA 0.097 4.567 4.470 -0.001 0.000 0.221 258 S C 1.123 175.892 174.600 0.282 0.000 0.975 258 S CA 0.281 58.633 58.200 0.254 0.000 0.918 258 S CB -0.282 63.145 63.200 0.378 0.000 0.772 258 S HN 1.025 nan 8.310 nan 0.000 0.531 259 V N -0.920 119.155 119.914 0.269 0.000 2.991 259 V HA 0.482 4.601 4.120 -0.001 0.000 0.355 259 V C -0.332 175.901 176.094 0.233 0.000 1.384 259 V CA -0.752 61.750 62.300 0.338 0.000 1.171 259 V CB -1.198 30.751 31.823 0.209 0.000 1.190 259 V HN 0.311 nan 8.190 nan 0.000 0.540 260 N N 1.725 120.534 118.700 0.182 0.000 2.414 260 N HA 0.482 5.222 4.740 -0.001 0.000 0.256 260 N C -0.485 174.939 175.510 -0.144 0.000 1.029 260 N CA -0.428 52.630 53.050 0.012 0.000 0.948 260 N CB 0.741 39.238 38.487 0.017 0.000 1.102 260 N HN 0.542 nan 8.380 nan 0.000 0.496 261 I N 4.926 125.305 120.570 -0.318 0.000 2.301 261 I HA 0.308 4.478 4.170 -0.001 0.000 0.292 261 I C -1.979 174.089 176.117 -0.083 0.000 1.046 261 I CA -2.152 58.824 61.300 -0.539 0.000 1.282 261 I CB 1.036 38.672 38.000 -0.607 0.000 1.409 261 I HN 0.382 nan 8.210 nan 0.000 0.484 262 P HA 0.114 nan 4.420 nan 0.000 0.271 262 P C -0.707 176.657 177.300 0.106 0.000 1.216 262 P CA -0.482 62.708 63.100 0.150 0.000 0.776 262 P CB 0.494 32.251 31.700 0.095 0.000 0.881 263 K N 1.676 122.135 120.400 0.098 0.000 2.484 263 K HA 0.259 4.579 4.320 -0.001 0.000 0.280 263 K C 1.380 177.945 176.600 -0.059 0.000 1.013 263 K CA 1.343 57.537 56.287 -0.154 0.000 1.029 263 K CB -0.499 31.736 32.500 -0.441 0.000 0.902 263 K HN 0.826 nan 8.250 nan 0.000 0.481 264 G N 0.955 109.724 108.800 -0.052 0.000 2.234 264 G HA2 -0.311 3.649 3.960 -0.001 0.000 0.235 264 G HA3 -0.311 3.649 3.960 -0.001 0.000 0.235 264 G C 0.714 175.623 174.900 0.015 0.000 0.997 264 G CA 0.287 45.375 45.100 -0.020 0.000 0.623 264 G HN 0.593 nan 8.290 nan 0.000 0.514 265 V N -1.131 118.800 119.914 0.030 0.000 2.951 265 V HA 0.578 4.698 4.120 -0.001 0.000 0.255 265 V C 0.896 177.038 176.094 0.079 0.000 1.088 265 V CA 1.175 63.520 62.300 0.075 0.000 1.109 265 V CB 0.446 32.352 31.823 0.138 0.000 0.724 265 V HN 0.631 nan 8.190 nan 0.000 0.471 266 V N 2.452 122.387 119.914 0.035 0.000 2.483 266 V HA 0.534 4.653 4.120 -0.001 0.000 0.297 266 V C -0.458 175.644 176.094 0.012 0.000 1.027 266 V CA -0.515 61.809 62.300 0.040 0.000 0.855 266 V CB 1.581 33.422 31.823 0.029 0.000 0.995 266 V HN 0.347 nan 8.190 nan 0.000 0.424 267 L N 4.098 125.328 121.223 0.012 0.000 2.346 267 L HA 0.659 4.999 4.340 -0.001 0.000 0.274 267 L C 0.834 177.696 176.870 -0.013 0.000 1.007 267 L CA -0.537 54.299 54.840 -0.007 0.000 0.818 267 L CB 2.447 44.503 42.059 -0.005 0.000 1.284 267 L HN 0.775 nan 8.230 nan 0.000 0.424 268 T N -2.559 111.975 114.554 -0.032 0.000 2.753 268 T HA 0.137 4.486 4.350 -0.001 0.000 0.309 268 T C 0.948 175.633 174.700 -0.026 0.000 1.043 268 T CA -0.513 61.566 62.100 -0.036 0.000 0.964 268 T CB 0.545 69.375 68.868 -0.064 0.000 1.206 268 T HN 0.584 nan 8.240 nan 0.000 0.528 269 N N 0.216 118.900 118.700 -0.026 0.000 2.216 269 N HA -0.104 4.636 4.740 -0.001 0.000 0.183 269 N C 1.776 177.272 175.510 -0.022 0.000 1.017 269 N CA 0.888 53.926 53.050 -0.021 0.000 0.861 269 N CB -0.199 38.275 38.487 -0.023 0.000 0.986 269 N HN 0.673 nan 8.380 nan 0.000 0.428 270 E N 0.276 120.459 120.200 -0.029 0.000 2.333 270 E HA -0.079 4.271 4.350 -0.001 0.000 0.198 270 E C 0.927 177.510 176.600 -0.028 0.000 1.007 270 E CA 0.845 57.227 56.400 -0.029 0.000 0.845 270 E CB -0.228 29.449 29.700 -0.039 0.000 0.766 270 E HN 0.503 nan 8.360 nan 0.000 0.507 271 G N 0.417 109.200 108.800 -0.028 0.000 2.141 271 G HA2 -0.313 3.647 3.960 -0.001 0.000 0.242 271 G HA3 -0.313 3.647 3.960 -0.001 0.000 0.242 271 G C 0.054 174.935 174.900 -0.031 0.000 0.982 271 G CA 0.317 45.403 45.100 -0.024 0.000 0.662 271 G HN 0.160 nan 8.290 nan 0.000 0.527 272 K N 1.169 121.542 120.400 -0.045 0.000 2.218 272 K HA 0.560 4.879 4.320 -0.001 0.000 0.276 272 K C 0.837 177.406 176.600 -0.051 0.000 1.022 272 K CA 0.505 56.758 56.287 -0.056 0.000 0.946 272 K CB 0.981 33.426 32.500 -0.091 0.000 1.000 272 K HN 0.244 nan 8.250 nan 0.000 0.468 273 T N 0.836 115.371 114.554 -0.032 0.000 2.780 273 T HA 0.145 4.494 4.350 -0.001 0.000 0.294 273 T C -0.532 174.191 174.700 0.039 0.000 0.949 273 T CA -0.723 61.374 62.100 -0.005 0.000 1.074 273 T CB 0.584 69.438 68.868 -0.024 0.000 0.910 273 T HN 0.468 nan 8.240 nan 0.000 0.501 274 D N 3.875 124.277 120.400 0.003 0.000 2.359 274 D HA 0.427 5.067 4.640 -0.001 0.000 0.230 274 D C -0.803 175.507 176.300 0.017 0.000 1.118 274 D CA -0.308 53.664 54.000 -0.046 0.000 0.844 274 D CB 0.193 40.941 40.800 -0.086 0.000 1.059 274 D HN 0.634 nan 8.370 nan 0.000 0.493 275 Y N -0.466 119.749 120.300 -0.142 0.000 2.609 275 Y HA 0.546 5.095 4.550 -0.001 0.000 0.342 275 Y C -0.490 175.359 175.900 -0.085 0.000 1.058 275 Y CA -1.372 56.644 58.100 -0.140 0.000 1.055 275 Y CB 0.640 38.982 38.460 -0.197 0.000 1.292 275 Y HN -0.011 nan 8.280 nan 0.000 0.476 276 T N 3.503 118.058 114.554 0.002 0.000 2.978 276 T HA 0.211 4.560 4.350 -0.001 0.000 0.278 276 T C 1.356 176.085 174.700 0.049 0.000 0.945 276 T CA 0.229 62.303 62.100 -0.043 0.000 1.070 276 T CB -0.670 68.202 68.868 0.006 0.000 0.948 276 T HN 0.659 nan 8.240 nan 0.000 0.617 277 I N 2.344 122.782 120.570 -0.220 0.000 2.226 277 I HA -0.040 4.130 4.170 -0.001 0.000 0.245 277 I C 0.747 176.962 176.117 0.163 0.000 1.100 277 I CA 1.137 62.435 61.300 -0.002 0.000 1.374 277 I CB -0.082 37.931 38.000 0.021 0.000 1.057 277 I HN 0.681 nan 8.210 nan 0.000 0.413 278 Y N -1.699 118.588 120.300 -0.021 0.000 2.705 278 Y HA 0.650 5.200 4.550 -0.001 0.000 0.332 278 Y C -1.118 174.745 175.900 -0.061 0.000 1.221 278 Y CA -1.499 56.554 58.100 -0.078 0.000 1.059 278 Y CB 1.016 39.401 38.460 -0.124 0.000 1.298 278 Y HN -0.331 nan 8.280 nan 0.000 0.459 279 T N 2.221 116.847 114.554 0.121 0.000 2.991 279 T HA 0.617 4.967 4.350 -0.001 0.000 0.303 279 T C -1.173 173.636 174.700 0.183 0.000 1.015 279 T CA -0.694 61.359 62.100 -0.077 0.000 1.007 279 T CB 1.074 69.647 68.868 -0.492 0.000 1.034 279 T HN 0.946 nan 8.240 nan 0.000 0.446 280 S N 1.450 117.362 115.700 0.354 0.000 2.634 280 S HA 0.976 5.445 4.470 -0.001 0.000 0.296 280 S C -0.891 173.875 174.600 0.277 0.000 1.104 280 S CA -1.046 57.394 58.200 0.401 0.000 0.920 280 S CB 2.175 65.605 63.200 0.383 0.000 1.111 280 S HN 1.111 nan 8.310 nan 0.000 0.493 281 A N 1.093 123.944 122.820 0.053 0.000 2.515 281 A HA 0.854 5.174 4.320 -0.001 0.000 0.298 281 A C -1.138 176.425 177.584 -0.036 0.000 1.059 281 A CA -0.795 51.186 52.037 -0.094 0.000 0.698 281 A CB 1.475 20.239 19.000 -0.394 0.000 1.289 281 A HN 0.821 nan 8.150 nan 0.000 0.404 282 M N 0.778 120.424 119.600 0.076 0.000 2.518 282 M HA 0.509 4.988 4.480 -0.001 0.000 0.300 282 M C -1.027 175.385 176.300 0.187 0.000 1.175 282 M CA -0.235 55.174 55.300 0.182 0.000 0.890 282 M CB 2.408 35.184 32.600 0.293 0.000 1.710 282 M HN 0.770 nan 8.290 nan 0.000 0.453 283 C N 1.952 121.369 119.300 0.195 0.000 2.340 283 C HA 0.800 5.260 4.460 -0.001 0.000 0.323 283 C C 1.377 176.436 174.990 0.115 0.000 1.260 283 C CA -0.175 58.929 59.018 0.143 0.000 1.464 283 C CB 0.212 28.046 27.740 0.156 0.000 2.156 283 C HN 1.044 nan 8.230 nan 0.000 0.476 284 A N 4.052 126.928 122.820 0.093 0.000 1.902 284 A HA -0.136 4.183 4.320 -0.001 0.000 0.217 284 A C 2.050 179.663 177.584 0.048 0.000 1.181 284 A CA 1.632 53.710 52.037 0.068 0.000 0.623 284 A CB -0.257 18.774 19.000 0.051 0.000 0.818 284 A HN 0.941 nan 8.150 nan 0.000 0.443 285 Q N 0.304 120.129 119.800 0.042 0.000 2.187 285 Q HA -0.082 4.258 4.340 -0.001 0.000 0.199 285 Q C 2.168 178.188 176.000 0.033 0.000 0.957 285 Q CA 1.768 57.589 55.803 0.029 0.000 0.857 285 Q CB -0.865 27.887 28.738 0.023 0.000 0.929 285 Q HN 0.767 nan 8.270 nan 0.000 0.453 286 S N 0.338 116.066 115.700 0.047 0.000 2.478 286 S HA 0.093 4.562 4.470 -0.001 0.000 0.222 286 S C 0.420 175.044 174.600 0.040 0.000 1.008 286 S CA 0.168 58.394 58.200 0.043 0.000 0.928 286 S CB 0.097 63.332 63.200 0.058 0.000 0.781 286 S HN 0.260 nan 8.310 nan 0.000 0.518 287 K N 0.818 121.251 120.400 0.056 0.000 3.129 287 K HA -0.149 4.171 4.320 -0.001 0.000 0.273 287 K C -0.936 175.691 176.600 0.046 0.000 1.123 287 K CA 0.809 57.134 56.287 0.064 0.000 0.800 287 K CB -2.606 29.925 32.500 0.051 0.000 1.238 287 K HN 0.682 nan 8.250 nan 0.000 0.492 288 N N -0.121 118.590 118.700 0.018 0.000 2.508 288 N HA 0.444 5.183 4.740 -0.001 0.000 0.285 288 N C -0.994 174.445 175.510 -0.119 0.000 1.144 288 N CA -0.748 52.228 53.050 -0.124 0.000 0.978 288 N CB 0.656 38.969 38.487 -0.289 0.000 1.180 288 N HN 0.169 nan 8.380 nan 0.000 0.484 289 Y N 1.903 121.995 120.300 -0.348 0.000 2.350 289 Y HA 0.393 4.943 4.550 -0.001 0.000 0.338 289 Y C -1.528 174.211 175.900 -0.269 0.000 0.961 289 Y CA -0.694 57.309 58.100 -0.162 0.000 1.100 289 Y CB 0.563 39.003 38.460 -0.033 0.000 1.179 289 Y HN 0.467 nan 8.280 nan 0.000 0.454 290 Y N 6.448 126.598 120.300 -0.250 0.000 2.468 290 Y HA 0.660 5.210 4.550 -0.001 0.000 0.342 290 Y C -0.873 175.086 175.900 0.099 0.000 1.021 290 Y CA -1.313 56.765 58.100 -0.037 0.000 1.079 290 Y CB 1.691 40.081 38.460 -0.116 0.000 1.226 290 Y HN 0.503 nan 8.280 nan 0.000 0.460 291 F N -0.226 119.850 119.950 0.212 0.000 2.688 291 F HA 0.761 5.288 4.527 -0.001 0.000 0.308 291 F C -2.000 173.849 175.800 0.082 0.000 1.117 291 F CA -1.602 56.507 58.000 0.180 0.000 0.976 291 F CB 1.516 40.606 39.000 0.150 0.000 1.291 291 F HN 0.441 nan 8.300 nan 0.000 0.439 292 K N 3.063 123.418 120.400 -0.076 0.000 2.443 292 K HA 0.901 5.220 4.320 -0.001 0.000 0.251 292 K C -1.798 174.731 176.600 -0.118 0.000 0.972 292 K CA -1.043 55.090 56.287 -0.257 0.000 0.833 292 K CB 2.924 35.236 32.500 -0.314 0.000 1.317 292 K HN 0.792 nan 8.250 nan 0.000 0.441 293 L N -1.257 119.869 121.223 -0.161 0.000 2.279 293 L HA 0.454 4.793 4.340 -0.001 0.000 0.262 293 L C 1.195 178.042 176.870 -0.038 0.000 1.019 293 L CA -1.103 53.663 54.840 -0.123 0.000 0.823 293 L CB 0.086 41.952 42.059 -0.320 0.000 1.358 293 L HN 0.652 nan 8.230 nan 0.000 0.432 294 Y N 0.462 120.742 120.300 -0.034 0.000 2.062 294 Y HA -0.317 4.233 4.550 -0.001 0.000 0.276 294 Y C 1.695 177.594 175.900 -0.001 0.000 1.189 294 Y CA 2.428 60.545 58.100 0.030 0.000 1.130 294 Y CB -0.033 38.527 38.460 0.167 0.000 0.959 294 Y HN 0.697 nan 8.280 nan 0.000 0.499 295 D N -0.215 120.278 120.400 0.155 0.000 2.328 295 D HA 0.003 4.642 4.640 -0.001 0.000 0.226 295 D C -0.292 176.004 176.300 -0.006 0.000 1.066 295 D CA 0.457 54.504 54.000 0.078 0.000 0.861 295 D CB -0.529 40.373 40.800 0.170 0.000 0.912 295 D HN 0.438 nan 8.370 nan 0.000 0.521 296 N N 0.105 118.770 118.700 -0.058 0.000 2.572 296 N HA -0.012 4.727 4.740 -0.001 0.000 0.287 296 N C 0.442 175.875 175.510 -0.130 0.000 1.136 296 N CA -0.087 52.915 53.050 -0.079 0.000 0.900 296 N CB 1.110 39.561 38.487 -0.061 0.000 1.484 296 N HN -0.218 nan 8.380 nan 0.000 0.526 297 S N 2.235 117.861 115.700 -0.124 0.000 2.593 297 S HA 0.049 4.518 4.470 -0.001 0.000 0.217 297 S C 0.846 175.371 174.600 -0.125 0.000 0.966 297 S CA -0.147 57.968 58.200 -0.142 0.000 0.914 297 S CB 0.039 63.162 63.200 -0.129 0.000 0.776 297 S HN 0.553 nan 8.310 nan 0.000 0.523 298 R N 1.406 121.837 120.500 -0.115 0.000 2.370 298 R HA 0.339 4.678 4.340 -0.001 0.000 0.309 298 R C -0.635 175.572 176.300 -0.155 0.000 1.059 298 R CA -0.299 55.737 56.100 -0.105 0.000 0.981 298 R CB 0.177 30.426 30.300 -0.085 0.000 0.972 298 R HN 0.374 nan 8.270 nan 0.000 0.437 299 I N 2.640 123.150 120.570 -0.100 0.000 2.529 299 I HA 0.022 4.192 4.170 -0.001 0.000 0.284 299 I C 0.324 176.353 176.117 -0.147 0.000 1.082 299 I CA 0.505 61.755 61.300 -0.083 0.000 1.406 299 I CB 1.540 39.588 38.000 0.080 0.000 1.405 299 I HN 0.524 nan 8.210 nan 0.000 0.548 300 S N 4.176 119.685 115.700 -0.318 0.000 2.503 300 S HA 0.812 5.281 4.470 -0.001 0.000 0.301 300 S C -0.553 173.995 174.600 -0.087 0.000 1.087 300 S CA -0.618 57.416 58.200 -0.277 0.000 1.042 300 S CB 1.886 64.765 63.200 -0.534 0.000 1.043 300 S HN 0.699 nan 8.310 nan 0.000 0.489 301 A N 2.325 125.112 122.820 -0.056 0.000 2.365 301 A HA 0.836 5.155 4.320 -0.001 0.000 0.318 301 A C -1.187 176.288 177.584 -0.182 0.000 1.091 301 A CA -0.597 51.353 52.037 -0.145 0.000 0.763 301 A CB 1.162 20.025 19.000 -0.229 0.000 1.248 301 A HN 0.602 nan 8.150 nan 0.000 0.442 302 V N 1.565 121.343 119.914 -0.226 0.000 2.487 302 V HA 0.577 4.697 4.120 -0.001 0.000 0.298 302 V C 0.289 176.246 176.094 -0.228 0.000 1.028 302 V CA -0.458 61.626 62.300 -0.359 0.000 0.860 302 V CB 1.887 33.358 31.823 -0.587 0.000 0.991 302 V HN 0.979 nan 8.190 nan 0.000 0.427 303 S N 4.208 119.802 115.700 -0.178 0.000 2.457 303 S HA 0.357 4.827 4.470 -0.001 0.000 0.289 303 S C 0.632 175.208 174.600 -0.039 0.000 1.163 303 S CA -0.542 57.602 58.200 -0.093 0.000 1.078 303 S CB 1.169 64.331 63.200 -0.063 0.000 0.987 303 S HN 0.667 nan 8.310 nan 0.000 0.482 304 L N 5.785 127.003 121.223 -0.009 0.000 2.027 304 L HA 0.114 4.453 4.340 -0.001 0.000 0.206 304 L C 1.915 178.798 176.870 0.022 0.000 1.074 304 L CA 1.884 56.733 54.840 0.017 0.000 0.745 304 L CB -0.618 41.463 42.059 0.037 0.000 0.898 304 L HN 0.686 nan 8.230 nan 0.000 0.433 305 M N -0.176 119.436 119.600 0.020 0.000 2.539 305 M HA 0.005 4.485 4.480 -0.001 0.000 0.261 305 M C 2.161 178.474 176.300 0.020 0.000 1.069 305 M CA 1.126 56.440 55.300 0.022 0.000 1.081 305 M CB -1.890 30.722 32.600 0.020 0.000 1.412 305 M HN 0.440 nan 8.290 nan 0.000 0.482 306 A N -0.730 122.102 122.820 0.019 0.000 2.119 306 A HA -0.001 4.319 4.320 -0.001 0.000 0.216 306 A C 1.147 178.752 177.584 0.036 0.000 1.152 306 A CA 0.668 52.720 52.037 0.024 0.000 0.708 306 A CB -0.067 18.945 19.000 0.020 0.000 0.805 306 A HN 0.315 nan 8.150 nan 0.000 0.460 307 E N -0.063 120.161 120.200 0.040 0.000 2.267 307 E HA 0.183 4.533 4.350 -0.001 0.000 0.258 307 E C -0.800 175.813 176.600 0.022 0.000 1.074 307 E CA -0.824 55.600 56.400 0.039 0.000 0.915 307 E CB 0.285 30.015 29.700 0.050 0.000 1.186 307 E HN 0.273 nan 8.360 nan 0.000 0.439 308 N N 0.917 119.624 118.700 0.012 0.000 2.406 308 N HA 0.062 4.801 4.740 -0.001 0.000 0.251 308 N C 0.397 175.909 175.510 0.003 0.000 1.069 308 N CA 0.005 53.060 53.050 0.008 0.000 0.947 308 N CB 0.183 38.673 38.487 0.005 0.000 1.111 308 N HN 0.362 nan 8.380 nan 0.000 0.497 309 L N 2.211 123.441 121.223 0.011 0.000 2.610 309 L HA 0.083 4.422 4.340 -0.001 0.000 0.232 309 L C 0.363 177.241 176.870 0.014 0.000 1.149 309 L CA 0.501 55.347 54.840 0.011 0.000 0.872 309 L CB -0.358 41.721 42.059 0.033 0.000 0.992 309 L HN 0.559 nan 8.230 nan 0.000 0.447 310 N N -1.145 117.563 118.700 0.013 0.000 2.214 310 N HA 0.044 4.783 4.740 -0.001 0.000 0.214 310 N C 0.120 175.638 175.510 0.013 0.000 1.132 310 N CA -0.206 52.854 53.050 0.016 0.000 0.856 310 N CB 0.556 39.051 38.487 0.014 0.000 1.020 310 N HN 0.090 nan 8.380 nan 0.000 0.509 311 S N 0.718 116.422 115.700 0.006 0.000 2.559 311 S HA -0.047 4.423 4.470 -0.001 0.000 0.282 311 S C 1.239 175.858 174.600 0.032 0.000 1.336 311 S CA -0.124 58.079 58.200 0.005 0.000 1.037 311 S CB 0.860 64.052 63.200 -0.015 0.000 0.853 311 S HN 0.264 nan 8.310 nan 0.000 0.523 312 Q N 0.507 120.328 119.800 0.034 0.000 2.187 312 Q HA 0.028 4.367 4.340 -0.001 0.000 0.199 312 Q C -0.192 175.897 176.000 0.148 0.000 0.957 312 Q CA 0.841 56.680 55.803 0.061 0.000 0.857 312 Q CB 0.023 28.773 28.738 0.020 0.000 0.929 312 Q HN 0.650 nan 8.270 nan 0.000 0.453 313 D N 0.392 120.843 120.400 0.085 0.000 2.326 313 D HA 0.249 4.889 4.640 -0.001 0.000 0.251 313 D C -0.324 175.943 176.300 -0.056 0.000 1.023 313 D CA -0.629 53.422 54.000 0.085 0.000 0.966 313 D CB 1.450 42.260 40.800 0.017 0.000 1.156 313 D HN -0.106 nan 8.370 nan 0.000 0.494 314 L N 1.096 122.220 121.223 -0.164 0.000 2.416 314 L HA 0.184 4.523 4.340 -0.001 0.000 0.272 314 L C 0.026 176.751 176.870 -0.243 0.000 1.161 314 L CA 0.279 54.920 54.840 -0.331 0.000 0.845 314 L CB 0.178 42.012 42.059 -0.375 0.000 1.119 314 L HN 0.229 nan 8.230 nan 0.000 0.464 315 I N 2.942 123.359 120.570 -0.256 0.000 2.328 315 I HA 0.290 4.459 4.170 -0.001 0.000 0.287 315 I C 0.279 176.160 176.117 -0.394 0.000 1.012 315 I CA -0.320 60.806 61.300 -0.290 0.000 1.195 315 I CB 1.206 39.082 38.000 -0.206 0.000 1.350 315 I HN 0.646 nan 8.210 nan 0.000 0.464 316 T N 2.746 116.998 114.554 -0.503 0.000 2.918 316 T HA 0.716 5.066 4.350 -0.001 0.000 0.286 316 T C -0.707 173.541 174.700 -0.753 0.000 1.026 316 T CA -0.565 61.257 62.100 -0.464 0.000 1.031 316 T CB 1.253 69.955 68.868 -0.276 0.000 1.046 316 T HN 0.156 nan 8.240 nan 0.000 0.479 317 F N 0.619 120.526 119.950 -0.072 0.000 2.507 317 F HA 0.563 5.090 4.527 -0.001 0.000 0.328 317 F C 0.306 176.121 175.800 0.024 0.000 1.136 317 F CA -1.101 56.900 58.000 0.001 0.000 0.930 317 F CB 1.843 40.872 39.000 0.049 0.000 1.166 317 F HN 0.523 nan 8.300 nan 0.000 0.436 318 E N 1.809 122.124 120.200 0.193 0.000 2.373 318 E HA 0.201 4.550 4.350 -0.001 0.000 0.263 318 E C -1.129 175.703 176.600 0.388 0.000 1.073 318 E CA -0.243 56.260 56.400 0.171 0.000 0.894 318 E CB 0.596 30.358 29.700 0.103 0.000 1.008 318 E HN 0.314 nan 8.360 nan 0.000 0.420 319 W N 1.651 123.029 121.300 0.129 0.000 2.238 319 W HA 0.177 4.837 4.660 -0.001 0.000 0.321 319 W C 0.018 176.645 176.519 0.181 0.000 1.293 319 W CA -0.478 56.996 57.345 0.215 0.000 1.204 319 W CB 0.316 29.884 29.460 0.179 0.000 1.167 319 W HN 0.336 nan 8.180 nan 0.000 0.553 320 D N 2.377 123.015 120.400 0.397 0.000 2.473 320 D HA 0.155 4.794 4.640 -0.001 0.000 0.226 320 D C 0.849 177.266 176.300 0.194 0.000 1.089 320 D CA -0.452 53.691 54.000 0.237 0.000 0.883 320 D CB 0.433 41.327 40.800 0.156 0.000 1.029 320 D HN 0.203 nan 8.370 nan 0.000 0.517 321 R N 1.864 122.499 120.500 0.224 0.000 2.328 321 R HA 0.086 4.426 4.340 -0.001 0.000 0.200 321 R C 0.370 176.746 176.300 0.127 0.000 0.983 321 R CA 0.279 56.497 56.100 0.197 0.000 1.062 321 R CB 0.123 30.574 30.300 0.253 0.000 0.956 321 R HN 0.115 nan 8.270 nan 0.000 0.479 322 K N 0.436 120.893 120.400 0.095 0.000 2.118 322 K HA 0.107 4.426 4.320 -0.001 0.000 0.267 322 K C -0.518 176.103 176.600 0.034 0.000 0.991 322 K CA -0.707 55.617 56.287 0.063 0.000 0.916 322 K CB 1.531 34.064 32.500 0.055 0.000 1.041 322 K HN -0.133 nan 8.250 nan 0.000 0.455 323 Q N 1.938 121.749 119.800 0.019 0.000 2.286 323 Q HA -0.035 4.304 4.340 -0.001 0.000 0.265 323 Q C -0.648 175.348 176.000 -0.008 0.000 1.080 323 Q CA 0.448 56.248 55.803 -0.006 0.000 0.906 323 Q CB 0.262 28.993 28.738 -0.011 0.000 1.227 323 Q HN 0.237 nan 8.270 nan 0.000 0.409 324 D N 5.345 125.734 120.400 -0.019 0.000 2.608 324 D HA 0.068 4.708 4.640 -0.001 0.000 0.224 324 D C -0.392 175.898 176.300 -0.018 0.000 1.123 324 D CA -0.233 53.758 54.000 -0.015 0.000 1.030 324 D CB -0.209 40.577 40.800 -0.023 0.000 1.093 324 D HN 0.450 nan 8.370 nan 0.000 0.497 325 I N 1.675 122.238 120.570 -0.012 0.000 2.556 325 I HA 0.080 4.250 4.170 -0.001 0.000 0.284 325 I C 0.981 177.093 176.117 -0.008 0.000 1.114 325 I CA -0.157 61.135 61.300 -0.012 0.000 1.418 325 I CB 0.359 38.354 38.000 -0.009 0.000 1.394 325 I HN 0.073 nan 8.210 nan 0.000 0.552 326 K N 6.901 127.295 120.400 -0.010 0.000 2.227 326 K HA 0.229 4.549 4.320 -0.001 0.000 0.280 326 K C -0.416 176.181 176.600 -0.005 0.000 1.041 326 K CA -0.539 55.744 56.287 -0.007 0.000 0.905 326 K CB 0.791 33.287 32.500 -0.008 0.000 1.068 326 K HN 0.552 nan 8.250 nan 0.000 0.470 327 Q N 4.672 124.470 119.800 -0.002 0.000 2.294 327 Q HA 0.107 4.446 4.340 -0.001 0.000 0.257 327 Q C 0.396 176.395 176.000 -0.002 0.000 0.955 327 Q CA -0.402 55.400 55.803 -0.002 0.000 0.936 327 Q CB 1.229 29.967 28.738 0.000 0.000 1.188 327 Q HN 0.508 nan 8.270 nan 0.000 0.420 328 L N 1.890 123.111 121.223 -0.002 0.000 2.209 328 L HA -0.041 4.299 4.340 -0.001 0.000 0.207 328 L C 0.653 177.522 176.870 -0.001 0.000 1.094 328 L CA 1.327 56.165 54.840 -0.002 0.000 0.790 328 L CB -0.406 41.651 42.059 -0.003 0.000 0.932 328 L HN 0.729 nan 8.230 nan 0.000 0.447 329 N N -2.137 116.562 118.700 -0.001 0.000 3.229 329 N HA 0.119 4.859 4.740 -0.001 0.000 0.315 329 N C -0.489 175.021 175.510 0.000 0.000 1.520 329 N CA -0.779 52.271 53.050 -0.000 0.000 0.769 329 N CB 0.380 38.867 38.487 -0.001 0.000 1.766 329 N HN -0.139 nan 8.380 nan 0.000 0.618 330 Q N 0.683 120.483 119.800 0.001 0.000 2.513 330 Q HA 0.315 4.655 4.340 -0.001 0.000 0.227 330 Q C -0.526 175.475 176.000 0.001 0.000 1.257 330 Q CA -0.336 55.468 55.803 0.002 0.000 0.915 330 Q CB -0.322 28.417 28.738 0.002 0.000 1.507 330 Q HN 0.418 nan 8.270 nan 0.000 0.543 331 V N 2.466 122.380 119.914 0.001 0.000 3.319 331 V HA -0.009 4.111 4.120 -0.001 0.000 0.303 331 V C 0.837 176.932 176.094 0.002 0.000 1.094 331 V CA -0.243 62.057 62.300 0.001 0.000 1.106 331 V CB 0.955 32.778 31.823 0.000 0.000 1.099 331 V HN 0.687 nan 8.190 nan 0.000 0.476 332 N N 0.152 118.853 118.700 0.002 0.000 2.376 332 N HA 0.205 4.945 4.740 -0.001 0.000 0.249 332 N C -0.105 175.407 175.510 0.004 0.000 1.140 332 N CA -0.087 52.965 53.050 0.003 0.000 0.870 332 N CB -0.191 38.297 38.487 0.003 0.000 1.124 332 N HN 0.524 nan 8.380 nan 0.000 0.505 333 V N 0.523 120.439 119.914 0.004 0.000 5.720 333 V HA -0.298 3.822 4.120 -0.001 0.000 0.167 333 V C 0.166 176.264 176.094 0.007 0.000 0.719 333 V CA 1.005 63.309 62.300 0.006 0.000 0.518 333 V CB -1.363 30.464 31.823 0.008 0.000 0.203 333 V HN 0.427 nan 8.190 nan 0.000 0.402 334 M N 0.000 119.603 119.600 0.006 0.000 2.572 334 M HA 0.000 4.479 4.480 -0.001 0.000 0.227 334 M CA 0.000 55.304 55.300 0.006 0.000 0.988 334 M CB 0.000 32.603 32.600 0.006 0.000 1.302 334 M HN 0.000 nan 8.290 nan 0.000 0.411