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_D 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 0.000 175.016 174.990 0.044 0.000 1.270 1 C CA 0.000 59.025 59.018 0.012 0.000 1.963 1 C CB 0.000 27.736 27.740 -0.007 0.000 2.134 2 S N 0.646 116.348 115.700 0.003 0.000 2.570 2 S HA 0.988 5.458 4.470 -0.000 0.000 0.286 2 S C -0.676 173.893 174.600 -0.052 0.000 1.099 2 S CA -0.431 57.764 58.200 -0.008 0.000 0.913 2 S CB 1.950 65.145 63.200 -0.008 0.000 1.085 2 S HN 1.596 nan 8.310 nan 0.000 0.480 3 S N 1.090 116.743 115.700 -0.079 0.000 2.542 3 S HA 0.796 5.266 4.470 -0.000 0.000 0.276 3 S C -1.273 173.247 174.600 -0.133 0.000 1.148 3 S CA -0.956 57.163 58.200 -0.135 0.000 0.886 3 S CB 0.696 63.926 63.200 0.051 0.000 1.109 3 S HN 1.159 nan 8.310 nan 0.000 0.458 4 L N -0.404 120.680 121.223 -0.232 0.000 2.600 4 L HA 1.011 5.351 4.340 -0.000 0.000 0.257 4 L C -0.956 175.874 176.870 -0.066 0.000 1.048 4 L CA -0.797 53.979 54.840 -0.106 0.000 0.869 4 L CB 1.601 43.584 42.059 -0.126 0.000 1.482 4 L HN 1.021 nan 8.230 nan 0.000 0.408 5 S N 1.276 117.006 115.700 0.050 0.000 2.549 5 S HA 0.880 5.350 4.470 -0.000 0.000 0.280 5 S C -0.645 173.971 174.600 0.026 0.000 1.109 5 S CA -0.629 57.631 58.200 0.099 0.000 0.905 5 S CB 2.048 65.389 63.200 0.235 0.000 1.081 5 S HN 1.145 nan 8.310 nan 0.000 0.477 6 I N -0.897 119.680 120.570 0.011 0.000 3.206 6 I HA 0.828 4.998 4.170 -0.000 0.000 0.313 6 I C -0.960 175.157 176.117 0.001 0.000 1.103 6 I CA -1.313 59.982 61.300 -0.009 0.000 0.985 6 I CB 1.816 39.798 38.000 -0.031 0.000 1.240 6 I HN 0.867 nan 8.210 nan 0.000 0.464 7 R N 1.689 122.185 120.500 -0.007 0.000 2.494 7 R HA 0.593 4.933 4.340 -0.000 0.000 0.305 7 R C -0.254 176.039 176.300 -0.013 0.000 0.959 7 R CA -0.070 56.028 56.100 -0.004 0.000 0.864 7 R CB 1.191 31.490 30.300 -0.002 0.000 1.159 7 R HN 1.023 nan 8.270 nan 0.000 0.446 8 T N -0.493 114.053 114.554 -0.014 0.000 2.810 8 T HA 0.160 4.510 4.350 -0.000 0.000 0.277 8 T C 1.067 175.759 174.700 -0.013 0.000 0.973 8 T CA 0.076 62.165 62.100 -0.019 0.000 0.949 8 T CB 1.011 69.865 68.868 -0.024 0.000 1.075 8 T HN 0.656 nan 8.240 nan 0.000 0.537 9 T N -2.654 111.892 114.554 -0.013 0.000 3.088 9 T HA 0.069 4.418 4.350 -0.000 0.000 0.259 9 T C 1.150 175.846 174.700 -0.007 0.000 1.122 9 T CA 0.392 62.487 62.100 -0.009 0.000 1.095 9 T CB -0.365 68.498 68.868 -0.008 0.000 0.930 9 T HN 0.555 nan 8.240 nan 0.000 0.508 10 D N 1.663 122.058 120.400 -0.008 0.000 2.363 10 D HA 0.020 4.660 4.640 -0.000 0.000 0.220 10 D C 0.164 176.463 176.300 -0.002 0.000 0.994 10 D CA 0.289 54.286 54.000 -0.005 0.000 0.890 10 D CB -0.274 40.521 40.800 -0.008 0.000 0.906 10 D HN 0.303 nan 8.370 nan 0.000 0.530 11 D N -0.195 120.204 120.400 -0.001 0.000 2.835 11 D HA -0.177 4.463 4.640 -0.000 0.000 0.230 11 D C -0.145 176.158 176.300 0.004 0.000 1.130 11 D CA 0.651 54.651 54.000 0.001 0.000 0.738 11 D CB -1.212 39.589 40.800 0.002 0.000 1.090 11 D HN 0.355 nan 8.370 nan 0.000 0.433 12 K N 0.016 120.418 120.400 0.003 0.000 2.156 12 K HA 0.572 4.892 4.320 -0.000 0.000 0.254 12 K C -0.243 176.364 176.600 0.012 0.000 0.950 12 K CA -0.445 55.847 56.287 0.009 0.000 0.849 12 K CB 1.714 34.218 32.500 0.007 0.000 1.100 12 K HN -0.160 nan 8.250 nan 0.000 0.434 13 S N 2.125 117.840 115.700 0.025 0.000 2.454 13 S HA 0.540 5.010 4.470 -0.000 0.000 0.306 13 S C -1.141 173.492 174.600 0.055 0.000 1.100 13 S CA -0.710 57.511 58.200 0.036 0.000 1.087 13 S CB 0.558 63.783 63.200 0.041 0.000 1.019 13 S HN 0.286 nan 8.310 nan 0.000 0.480 14 L N 3.142 124.397 121.223 0.053 0.000 2.370 14 L HA 0.707 5.047 4.340 -0.000 0.000 0.266 14 L C -0.920 176.029 176.870 0.131 0.000 1.002 14 L CA -0.510 54.369 54.840 0.065 0.000 0.818 14 L CB 1.599 43.642 42.059 -0.025 0.000 1.325 14 L HN 0.671 nan 8.230 nan 0.000 0.418 15 F N 1.933 121.885 119.950 0.003 0.000 2.565 15 F HA 0.896 5.423 4.527 -0.000 0.000 0.313 15 F C -0.801 175.011 175.800 0.021 0.000 1.091 15 F CA -0.498 57.509 58.000 0.012 0.000 0.915 15 F CB 1.691 40.711 39.000 0.033 0.000 1.208 15 F HN 0.546 nan 8.300 nan 0.000 0.453 16 A N 4.754 126.910 122.820 -1.108 0.000 2.556 16 A HA 0.955 5.275 4.320 -0.000 0.000 0.294 16 A C -1.499 175.567 177.584 -0.862 0.000 1.091 16 A CA -0.918 50.683 52.037 -0.726 0.000 0.704 16 A CB 1.933 20.782 19.000 -0.253 0.000 1.300 16 A HN 1.012 nan 8.150 nan 0.000 0.406 17 R N -0.864 119.420 120.500 -0.360 0.000 2.710 17 R HA 0.754 5.094 4.340 -0.000 0.000 0.270 17 R C -0.814 175.419 176.300 -0.112 0.000 1.021 17 R CA 0.053 56.035 56.100 -0.197 0.000 0.889 17 R CB 0.564 30.836 30.300 -0.048 0.000 1.243 17 R HN 0.815 nan 8.270 nan 0.000 0.464 18 T N -0.844 113.624 114.554 -0.143 0.000 2.925 18 T HA 0.620 4.969 4.350 -0.000 0.000 0.285 18 T C -0.215 174.300 174.700 -0.309 0.000 1.021 18 T CA -0.905 61.065 62.100 -0.217 0.000 1.042 18 T CB 1.308 70.091 68.868 -0.142 0.000 1.037 18 T HN 0.666 nan 8.240 nan 0.000 0.481 19 M N 2.940 122.243 119.600 -0.494 0.000 2.043 19 M HA 0.391 4.871 4.480 -0.000 0.000 0.322 19 M C -1.830 174.291 176.300 -0.298 0.000 0.962 19 M CA -0.437 54.579 55.300 -0.474 0.000 0.927 19 M CB 0.635 32.727 32.600 -0.846 0.000 1.466 19 M HN 0.465 nan 8.290 nan 0.000 0.412 20 D N 5.663 125.948 120.400 -0.191 0.000 2.427 20 D HA 0.413 5.053 4.640 -0.000 0.000 0.226 20 D C -1.327 174.934 176.300 -0.066 0.000 1.076 20 D CA 0.264 54.165 54.000 -0.165 0.000 0.849 20 D CB 0.853 41.584 40.800 -0.116 0.000 1.052 20 D HN 0.441 nan 8.370 nan 0.000 0.515 21 F N 0.261 119.976 119.950 -0.393 0.000 2.692 21 F HA 0.242 4.769 4.527 -0.000 0.000 0.320 21 F C 1.384 176.996 175.800 -0.312 0.000 1.123 21 F CA -0.924 56.876 58.000 -0.334 0.000 0.961 21 F CB 1.637 40.465 39.000 -0.286 0.000 1.383 21 F HN 0.104 nan 8.300 nan 0.000 0.483 22 T N -0.280 113.829 114.554 -0.742 0.000 3.081 22 T HA 0.241 4.590 4.350 -0.000 0.000 0.250 22 T C 0.315 174.890 174.700 -0.209 0.000 1.100 22 T CA 0.250 62.087 62.100 -0.437 0.000 1.038 22 T CB -0.025 68.532 68.868 -0.518 0.000 0.962 22 T HN 0.500 nan 8.240 nan 0.000 0.516 23 M N 0.725 120.245 119.600 -0.133 0.000 2.520 23 M HA 0.470 4.950 4.480 -0.000 0.000 0.283 23 M C -2.327 174.106 176.300 0.221 0.000 1.237 23 M CA -0.380 54.975 55.300 0.091 0.000 0.885 23 M CB 2.576 35.220 32.600 0.074 0.000 1.727 23 M HN -0.067 nan 8.290 nan 0.000 0.468 24 E N 4.011 124.326 120.200 0.192 0.000 2.173 24 E HA 0.413 4.763 4.350 -0.000 0.000 0.249 24 E C -2.325 174.337 176.600 0.104 0.000 0.923 24 E CA -1.693 54.823 56.400 0.193 0.000 0.754 24 E CB 0.820 30.680 29.700 0.265 0.000 1.177 24 E HN 0.445 nan 8.360 nan 0.000 0.430 25 P HA 0.032 nan 4.420 nan 0.000 0.271 25 P C -0.639 176.634 177.300 -0.044 0.000 1.218 25 P CA -0.400 62.721 63.100 0.036 0.000 0.780 25 P CB 0.656 32.385 31.700 0.048 0.000 0.901 26 D N 0.947 121.295 120.400 -0.086 0.000 2.434 26 D HA 0.179 4.819 4.640 -0.000 0.000 0.252 26 D C -0.023 176.138 176.300 -0.231 0.000 1.185 26 D CA 0.507 54.387 54.000 -0.200 0.000 0.886 26 D CB -0.253 40.447 40.800 -0.166 0.000 1.148 26 D HN 0.178 nan 8.370 nan 0.000 0.483 27 S N 1.959 117.380 115.700 -0.465 0.000 2.570 27 S HA 0.757 5.227 4.470 -0.000 0.000 0.286 27 S C -0.159 173.974 174.600 -0.779 0.000 1.099 27 S CA -1.123 56.813 58.200 -0.439 0.000 0.913 27 S CB 2.798 65.931 63.200 -0.112 0.000 1.085 27 S HN 0.557 nan 8.310 nan 0.000 0.480 28 K N -0.769 119.345 120.400 -0.476 0.000 2.578 28 K HA 0.549 4.869 4.320 -0.000 0.000 0.287 28 K C -1.302 175.164 176.600 -0.224 0.000 1.010 28 K CA -0.875 55.199 56.287 -0.355 0.000 0.889 28 K CB 1.178 33.521 32.500 -0.262 0.000 1.514 28 K HN 0.526 nan 8.250 nan 0.000 0.424 29 V N 1.336 121.168 119.914 -0.137 0.000 2.461 29 V HA 0.498 4.618 4.120 -0.000 0.000 0.275 29 V C -0.471 175.579 176.094 -0.074 0.000 1.047 29 V CA -0.450 61.730 62.300 -0.200 0.000 0.955 29 V CB -0.062 31.602 31.823 -0.265 0.000 0.988 29 V HN 0.631 nan 8.190 nan 0.000 0.471 30 I N 7.015 127.471 120.570 -0.189 0.000 2.404 30 I HA 0.482 4.652 4.170 -0.000 0.000 0.293 30 I C -0.195 175.800 176.117 -0.204 0.000 0.992 30 I CA -0.570 60.613 61.300 -0.195 0.000 1.149 30 I CB 1.889 39.739 38.000 -0.250 0.000 1.315 30 I HN 0.479 nan 8.210 nan 0.000 0.446 31 I N 6.285 126.738 120.570 -0.195 0.000 2.336 31 I HA 0.328 4.498 4.170 -0.000 0.000 0.292 31 I C -0.501 175.350 176.117 -0.443 0.000 0.991 31 I CA -0.785 60.368 61.300 -0.244 0.000 1.227 31 I CB 1.829 39.772 38.000 -0.096 0.000 1.366 31 I HN 0.203 nan 8.210 nan 0.000 0.466 32 V N 8.664 128.149 119.914 -0.716 0.000 2.347 32 V HA 0.328 4.448 4.120 -0.000 0.000 0.280 32 V C -2.078 173.665 176.094 -0.585 0.000 1.021 32 V CA -1.651 60.124 62.300 -0.875 0.000 0.847 32 V CB 1.433 32.451 31.823 -1.342 0.000 0.990 32 V HN 0.582 nan 8.190 nan 0.000 0.444 33 P HA 0.318 nan 4.420 nan 0.000 0.279 33 P C -0.405 176.886 177.300 -0.015 0.000 1.252 33 P CA -0.729 62.301 63.100 -0.117 0.000 0.811 33 P CB 0.845 32.515 31.700 -0.050 0.000 1.035 34 R N 1.415 121.931 120.500 0.027 0.000 2.697 34 R HA -0.050 4.289 4.340 -0.000 0.000 0.265 34 R C 0.520 176.853 176.300 0.054 0.000 1.009 34 R CA 0.483 56.614 56.100 0.053 0.000 1.099 34 R CB -0.900 29.425 30.300 0.042 0.000 0.965 34 R HN 0.573 nan 8.270 nan 0.000 0.428 35 N N -0.161 118.565 118.700 0.042 0.000 2.725 35 N HA -0.295 4.445 4.740 -0.000 0.000 0.249 35 N C -0.087 175.444 175.510 0.035 0.000 1.103 35 N CA 0.735 53.796 53.050 0.019 0.000 0.707 35 N CB -1.158 37.323 38.487 -0.010 0.000 1.043 35 N HN 0.651 nan 8.380 nan 0.000 0.553 36 Y N 1.026 121.301 120.300 -0.042 0.000 2.314 36 Y HA 0.150 4.700 4.550 -0.000 0.000 0.294 36 Y C 1.479 177.352 175.900 -0.046 0.000 1.119 36 Y CA 1.692 59.760 58.100 -0.053 0.000 1.179 36 Y CB 0.239 38.653 38.460 -0.077 0.000 1.025 36 Y HN 0.312 nan 8.280 nan 0.000 0.541 37 G N 1.567 110.401 108.800 0.056 0.000 3.019 37 G HA2 -0.095 3.865 3.960 -0.000 0.000 0.686 37 G HA3 -0.095 3.865 3.960 -0.000 0.000 0.686 37 G C -1.302 173.618 174.900 0.034 0.000 1.056 37 G CA -0.299 44.789 45.100 -0.020 0.000 0.774 37 G HN 0.199 nan 8.290 nan 0.000 0.583 38 I N 2.971 123.534 120.570 -0.012 0.000 2.465 38 I HA 0.465 4.635 4.170 -0.000 0.000 0.291 38 I C 0.899 176.871 176.117 -0.242 0.000 1.014 38 I CA -1.170 60.073 61.300 -0.095 0.000 1.093 38 I CB 1.697 39.653 38.000 -0.073 0.000 1.267 38 I HN 0.538 nan 8.210 nan 0.000 0.431 39 R N 3.177 123.438 120.500 -0.397 0.000 2.811 39 R HA 0.090 4.430 4.340 -0.000 0.000 0.265 39 R C 0.547 176.522 176.300 -0.541 0.000 1.026 39 R CA -0.322 55.518 56.100 -0.434 0.000 1.142 39 R CB 0.979 31.019 30.300 -0.434 0.000 1.027 39 R HN 0.440 nan 8.270 nan 0.000 0.465 40 L N 0.890 121.954 121.223 -0.264 0.000 2.467 40 L HA 0.250 4.590 4.340 -0.000 0.000 0.213 40 L C -0.188 176.689 176.870 0.012 0.000 1.053 40 L CA 1.019 55.771 54.840 -0.146 0.000 0.847 40 L CB 0.141 42.173 42.059 -0.046 0.000 1.075 40 L HN 0.277 nan 8.230 nan 0.000 0.479 41 L N -1.030 120.217 121.223 0.039 0.000 2.370 41 L HA 0.349 4.689 4.340 -0.000 0.000 0.266 41 L C 0.852 177.816 176.870 0.157 0.000 1.002 41 L CA -0.123 54.789 54.840 0.120 0.000 0.818 41 L CB 1.706 43.807 42.059 0.070 0.000 1.325 41 L HN -0.032 nan 8.230 nan 0.000 0.418 42 E N 0.787 121.105 120.200 0.197 0.000 2.371 42 E HA 0.008 4.358 4.350 -0.000 0.000 0.194 42 E C 0.708 177.361 176.600 0.088 0.000 1.012 42 E CA 1.223 57.728 56.400 0.175 0.000 0.860 42 E CB 0.321 30.104 29.700 0.138 0.000 0.811 42 E HN 0.453 nan 8.360 nan 0.000 0.502 43 K N -0.037 120.403 120.400 0.067 0.000 2.397 43 K HA 0.227 4.547 4.320 -0.000 0.000 0.202 43 K C -0.353 176.268 176.600 0.036 0.000 1.022 43 K CA 0.035 56.349 56.287 0.045 0.000 1.141 43 K CB 0.727 33.251 32.500 0.040 0.000 0.857 43 K HN 0.001 nan 8.250 nan 0.000 0.514 44 E N 0.395 120.616 120.200 0.036 0.000 2.317 44 E HA 0.102 4.452 4.350 -0.000 0.000 0.270 44 E C -0.722 175.884 176.600 0.010 0.000 0.885 44 E CA -0.461 55.952 56.400 0.023 0.000 0.760 44 E CB 1.458 31.173 29.700 0.025 0.000 1.227 44 E HN 0.140 nan 8.360 nan 0.000 0.434 45 N N 0.066 118.766 118.700 0.000 0.000 2.268 45 N HA 0.052 4.792 4.740 -0.000 0.000 0.204 45 N C -0.158 175.336 175.510 -0.025 0.000 1.124 45 N CA -0.167 52.875 53.050 -0.014 0.000 0.838 45 N CB 0.293 38.772 38.487 -0.013 0.000 0.994 45 N HN 0.008 nan 8.380 nan 0.000 0.489 46 V N 1.019 120.921 119.914 -0.020 0.000 2.529 46 V HA 0.067 4.187 4.120 -0.000 0.000 0.292 46 V C 0.199 176.263 176.094 -0.049 0.000 1.028 46 V CA -0.300 61.985 62.300 -0.025 0.000 1.074 46 V CB 0.935 32.755 31.823 -0.005 0.000 0.958 46 V HN 0.064 nan 8.190 nan 0.000 0.481 47 V N 6.693 126.574 119.914 -0.055 0.000 2.409 47 V HA 0.417 4.537 4.120 -0.000 0.000 0.291 47 V C -0.060 176.000 176.094 -0.057 0.000 1.020 47 V CA -0.620 61.634 62.300 -0.076 0.000 0.848 47 V CB 1.737 33.508 31.823 -0.086 0.000 0.990 47 V HN 0.586 nan 8.190 nan 0.000 0.430 48 I N 4.681 125.216 120.570 -0.057 0.000 2.395 48 I HA 0.249 4.419 4.170 -0.000 0.000 0.289 48 I C 0.586 176.683 176.117 -0.032 0.000 1.023 48 I CA -0.079 61.203 61.300 -0.030 0.000 1.350 48 I CB 0.992 38.988 38.000 -0.006 0.000 1.409 48 I HN 0.605 nan 8.210 nan 0.000 0.507 49 N N 7.013 125.695 118.700 -0.031 0.000 2.458 49 N HA 0.030 4.770 4.740 -0.000 0.000 0.270 49 N C -0.506 174.990 175.510 -0.022 0.000 1.102 49 N CA -0.342 52.690 53.050 -0.030 0.000 0.967 49 N CB 0.797 39.259 38.487 -0.042 0.000 1.078 49 N HN 0.591 nan 8.380 nan 0.000 0.471 50 N N 2.569 121.277 118.700 0.015 0.000 2.444 50 N HA 0.041 4.780 4.740 -0.000 0.000 0.271 50 N C 0.301 175.781 175.510 -0.050 0.000 1.069 50 N CA -0.352 52.712 53.050 0.024 0.000 0.965 50 N CB 1.261 39.847 38.487 0.165 0.000 1.092 50 N HN 0.307 nan 8.380 nan 0.000 0.476 51 S N 1.746 117.320 115.700 -0.209 0.000 2.383 51 S HA -0.066 4.404 4.470 -0.000 0.000 0.227 51 S C -0.081 174.268 174.600 -0.418 0.000 1.026 51 S CA 0.994 58.933 58.200 -0.435 0.000 0.981 51 S CB -0.378 62.310 63.200 -0.853 0.000 0.818 51 S HN 0.659 nan 8.310 nan 0.000 0.472 52 Y N 0.420 120.784 120.300 0.107 0.000 2.446 52 Y HA 0.709 5.259 4.550 -0.000 0.000 0.338 52 Y C 0.270 176.299 175.900 0.215 0.000 1.055 52 Y CA -1.964 56.216 58.100 0.132 0.000 1.101 52 Y CB 0.641 39.172 38.460 0.120 0.000 1.221 52 Y HN 0.042 nan 8.280 nan 0.000 0.460 53 A N 2.956 125.966 122.820 0.317 0.000 2.322 53 A HA 0.788 5.108 4.320 -0.000 0.000 0.269 53 A C -1.033 176.700 177.584 0.248 0.000 1.094 53 A CA -0.203 51.919 52.037 0.143 0.000 0.807 53 A CB -0.206 18.826 19.000 0.053 0.000 1.047 53 A HN 0.692 nan 8.150 nan 0.000 0.487 54 F N -0.560 119.409 119.950 0.031 0.000 2.693 54 F HA 0.685 5.212 4.527 -0.000 0.000 0.309 54 F C -1.162 174.623 175.800 -0.026 0.000 1.129 54 F CA -1.250 56.761 58.000 0.019 0.000 0.948 54 F CB 1.202 40.224 39.000 0.036 0.000 1.315 54 F HN 0.565 nan 8.300 nan 0.000 0.447 55 V N 1.326 121.327 119.914 0.145 0.000 2.789 55 V HA 1.023 5.143 4.120 -0.000 0.000 0.311 55 V C -0.453 175.574 176.094 -0.113 0.000 1.073 55 V CA 0.354 62.633 62.300 -0.034 0.000 0.921 55 V CB 1.399 33.201 31.823 -0.035 0.000 1.009 55 V HN 1.711 nan 8.190 nan 0.000 0.426 56 G N 4.608 113.169 108.800 -0.398 0.000 2.427 56 G HA2 0.445 4.405 3.960 -0.000 0.000 0.306 56 G HA3 0.445 4.405 3.960 -0.000 0.000 0.306 56 G C -1.745 172.748 174.900 -0.679 0.000 1.280 56 G CA -0.736 43.940 45.100 -0.708 0.000 0.837 56 G HN 0.876 nan 8.290 nan 0.000 0.482 57 M N 0.762 120.135 119.600 -0.378 0.000 2.209 57 M HA 0.706 5.186 4.480 -0.000 0.000 0.355 57 M C 0.407 176.394 176.300 -0.521 0.000 1.171 57 M CA 0.646 55.769 55.300 -0.296 0.000 1.069 57 M CB 1.233 33.778 32.600 -0.092 0.000 1.622 57 M HN 1.249 nan 8.290 nan 0.000 0.459 58 G N 0.930 109.293 108.800 -0.729 0.000 2.634 58 G HA2 0.587 4.547 3.960 -0.000 0.000 0.309 58 G HA3 0.587 4.547 3.960 -0.000 0.000 0.309 58 G C -1.956 172.501 174.900 -0.739 0.000 1.299 58 G CA -0.557 43.848 45.100 -1.158 0.000 0.798 58 G HN 0.693 nan 8.290 nan 0.000 0.490 59 S N -1.622 113.805 115.700 -0.454 0.000 2.536 59 S HA 0.632 5.102 4.470 -0.000 0.000 0.298 59 S C 0.622 175.146 174.600 -0.126 0.000 1.083 59 S CA 0.488 58.578 58.200 -0.183 0.000 0.995 59 S CB 1.678 64.866 63.200 -0.020 0.000 1.058 59 S HN 1.457 nan 8.310 nan 0.000 0.488 60 T N -0.094 114.398 114.554 -0.103 0.000 3.174 60 T HA 0.324 4.674 4.350 -0.000 0.000 0.269 60 T C -0.029 174.652 174.700 -0.033 0.000 1.017 60 T CA -0.283 61.777 62.100 -0.066 0.000 0.899 60 T CB -0.070 68.745 68.868 -0.088 0.000 1.077 60 T HN 0.451 nan 8.240 nan 0.000 0.552 61 D N 1.775 122.157 120.400 -0.030 0.000 2.347 61 D HA 0.226 4.866 4.640 -0.000 0.000 0.213 61 D C 1.116 177.416 176.300 0.001 0.000 0.985 61 D CA 0.292 54.281 54.000 -0.018 0.000 0.879 61 D CB 0.293 41.080 40.800 -0.022 0.000 0.919 61 D HN 0.743 nan 8.370 nan 0.000 0.526 62 I N -3.803 116.779 120.570 0.020 0.000 3.540 62 I HA 0.316 4.486 4.170 -0.000 0.000 0.288 62 I C 1.401 177.578 176.117 0.100 0.000 1.169 62 I CA -0.815 60.514 61.300 0.049 0.000 1.038 62 I CB 0.743 38.760 38.000 0.028 0.000 1.338 62 I HN -0.407 nan 8.210 nan 0.000 0.507 63 T N 0.792 115.428 114.554 0.136 0.000 2.570 63 T HA -0.103 4.247 4.350 -0.000 0.000 0.266 63 T C 0.903 175.687 174.700 0.140 0.000 1.071 63 T CA 1.742 63.915 62.100 0.121 0.000 1.172 63 T CB -0.419 68.516 68.868 0.111 0.000 0.864 63 T HN 0.651 nan 8.240 nan 0.000 0.421 64 S N 1.669 117.495 115.700 0.210 0.000 2.651 64 S HA 0.463 4.933 4.470 -0.000 0.000 0.291 64 S C -2.640 172.132 174.600 0.286 0.000 1.141 64 S CA -1.370 56.942 58.200 0.188 0.000 1.027 64 S CB 1.335 64.502 63.200 -0.055 0.000 1.043 64 S HN 0.114 nan 8.310 nan 0.000 0.530 65 P HA 0.127 nan 4.420 nan 0.000 0.264 65 P C -1.136 176.269 177.300 0.176 0.000 1.193 65 P CA -0.122 63.032 63.100 0.090 0.000 0.763 65 P CB 0.230 31.906 31.700 -0.040 0.000 0.810 66 V N 5.673 125.627 119.914 0.067 0.000 2.350 66 V HA 0.232 4.352 4.120 -0.000 0.000 0.276 66 V C 0.345 176.405 176.094 -0.057 0.000 1.028 66 V CA -0.321 62.008 62.300 0.049 0.000 0.860 66 V CB 0.794 32.608 31.823 -0.015 0.000 0.990 66 V HN 0.362 nan 8.190 nan 0.000 0.453 67 L N 4.998 126.244 121.223 0.038 0.000 2.317 67 L HA 0.457 4.797 4.340 -0.000 0.000 0.281 67 L C 0.347 177.295 176.870 0.129 0.000 1.024 67 L CA -0.158 54.669 54.840 -0.022 0.000 0.810 67 L CB 1.579 43.700 42.059 0.103 0.000 1.240 67 L HN 0.554 nan 8.230 nan 0.000 0.427 68 Y N -0.022 120.360 120.300 0.136 0.000 2.347 68 Y HA 0.138 4.688 4.550 -0.000 0.000 0.294 68 Y C 0.408 176.428 175.900 0.201 0.000 1.117 68 Y CA -0.686 57.516 58.100 0.170 0.000 1.184 68 Y CB -0.436 38.169 38.460 0.242 0.000 1.047 68 Y HN 0.686 nan 8.280 nan 0.000 0.546 69 D N -2.988 117.632 120.400 0.366 0.000 2.692 69 D HA 0.588 5.228 4.640 -0.000 0.000 0.290 69 D C -0.265 176.217 176.300 0.303 0.000 1.281 69 D CA -0.417 53.792 54.000 0.349 0.000 0.804 69 D CB 1.541 42.658 40.800 0.528 0.000 1.331 69 D HN 0.216 nan 8.370 nan 0.000 0.432 70 G N -1.595 107.403 108.800 0.330 0.000 2.321 70 G HA2 0.517 4.477 3.960 -0.000 0.000 0.298 70 G HA3 0.517 4.477 3.960 -0.000 0.000 0.298 70 G C -1.723 173.335 174.900 0.264 0.000 1.385 70 G CA -0.360 44.920 45.100 0.300 0.000 0.856 70 G HN 1.022 nan 8.290 nan 0.000 0.584 71 V N -0.716 119.355 119.914 0.263 0.000 2.960 71 V HA 0.638 4.758 4.120 -0.000 0.000 0.315 71 V C 0.375 176.583 176.094 0.191 0.000 1.087 71 V CA -1.225 61.194 62.300 0.198 0.000 0.982 71 V CB 1.790 33.726 31.823 0.189 0.000 1.039 71 V HN 0.845 nan 8.190 nan 0.000 0.437 72 N N 0.257 119.032 118.700 0.125 0.000 2.478 72 N HA 0.276 5.016 4.740 -0.000 0.000 0.275 72 N C 0.740 176.291 175.510 0.068 0.000 1.221 72 N CA -0.303 52.812 53.050 0.109 0.000 0.979 72 N CB 1.438 39.908 38.487 -0.028 0.000 1.202 72 N HN 0.912 nan 8.380 nan 0.000 0.564 73 E N 0.016 120.245 120.200 0.048 0.000 2.435 73 E HA -0.011 4.339 4.350 -0.000 0.000 0.195 73 E C 0.544 177.105 176.600 -0.065 0.000 1.029 73 E CA 0.730 57.142 56.400 0.019 0.000 0.865 73 E CB 0.226 29.967 29.700 0.069 0.000 0.833 73 E HN 0.210 nan 8.360 nan 0.000 0.510 74 K N 0.039 120.331 120.400 -0.181 0.000 2.379 74 K HA 0.180 4.500 4.320 -0.000 0.000 0.194 74 K C 1.161 177.682 176.600 -0.131 0.000 1.031 74 K CA 0.621 56.764 56.287 -0.239 0.000 1.037 74 K CB 0.718 32.918 32.500 -0.501 0.000 0.824 74 K HN 0.319 nan 8.250 nan 0.000 0.516 75 G N 0.442 109.200 108.800 -0.069 0.000 2.179 75 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.220 75 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.220 75 G C -0.287 174.606 174.900 -0.012 0.000 0.990 75 G CA 0.030 45.117 45.100 -0.023 0.000 0.646 75 G HN 0.205 nan 8.290 nan 0.000 0.517 76 L N 1.881 123.081 121.223 -0.038 0.000 2.367 76 L HA 0.790 5.130 4.340 -0.000 0.000 0.275 76 L C 0.571 177.459 176.870 0.029 0.000 1.129 76 L CA 0.022 54.852 54.840 -0.016 0.000 0.839 76 L CB 0.538 42.565 42.059 -0.054 0.000 1.133 76 L HN 0.263 nan 8.230 nan 0.000 0.453 77 M N 4.203 123.822 119.600 0.031 0.000 2.598 77 M HA 0.810 5.290 4.480 -0.000 0.000 0.317 77 M C 0.106 176.334 176.300 -0.120 0.000 1.179 77 M CA -0.573 54.724 55.300 -0.005 0.000 0.936 77 M CB 2.134 34.742 32.600 0.013 0.000 1.713 77 M HN 0.724 nan 8.290 nan 0.000 0.460 78 G N 0.581 109.226 108.800 -0.258 0.000 2.523 78 G HA2 0.817 4.777 3.960 -0.000 0.000 0.291 78 G HA3 0.817 4.777 3.960 -0.000 0.000 0.291 78 G C -2.461 172.203 174.900 -0.392 0.000 1.450 78 G CA -0.411 44.374 45.100 -0.525 0.000 0.790 78 G HN 0.975 nan 8.290 nan 0.000 0.496 79 A N -0.158 122.403 122.820 -0.431 0.000 2.612 79 A HA 0.776 5.096 4.320 -0.000 0.000 0.293 79 A C -0.825 176.734 177.584 -0.041 0.000 1.075 79 A CA -0.621 51.387 52.037 -0.048 0.000 0.680 79 A CB 1.345 20.474 19.000 0.215 0.000 1.279 79 A HN 0.743 nan 8.150 nan 0.000 0.411 80 M N 1.483 121.149 119.600 0.109 0.000 2.157 80 M HA 0.509 4.989 4.480 -0.000 0.000 0.354 80 M C -1.298 175.033 176.300 0.052 0.000 1.170 80 M CA -0.273 55.078 55.300 0.085 0.000 1.060 80 M CB 0.861 33.564 32.600 0.170 0.000 1.615 80 M HN 0.579 nan 8.290 nan 0.000 0.460 81 L N 2.459 123.700 121.223 0.030 0.000 2.333 81 L HA 0.513 4.853 4.340 -0.000 0.000 0.263 81 L C -0.705 176.329 176.870 0.273 0.000 1.014 81 L CA -0.551 54.398 54.840 0.180 0.000 0.820 81 L CB 1.387 43.563 42.059 0.195 0.000 1.352 81 L HN 0.370 nan 8.230 nan 0.000 0.421 82 Y N 0.950 121.310 120.300 0.099 0.000 2.550 82 Y HA 0.059 4.609 4.550 -0.000 0.000 0.343 82 Y C -0.379 175.543 175.900 0.037 0.000 1.245 82 Y CA 0.795 58.948 58.100 0.089 0.000 1.462 82 Y CB 0.337 38.861 38.460 0.106 0.000 1.340 82 Y HN 0.407 nan 8.280 nan 0.000 0.604 83 Y N 2.860 123.027 120.300 -0.223 0.000 2.569 83 Y HA 0.550 5.100 4.550 -0.000 0.000 0.310 83 Y C -0.344 175.489 175.900 -0.112 0.000 1.021 83 Y CA -1.303 56.612 58.100 -0.309 0.000 1.152 83 Y CB -0.318 37.864 38.460 -0.464 0.000 1.140 83 Y HN 0.673 nan 8.280 nan 0.000 0.621 84 A N 1.023 123.852 122.820 0.016 0.000 2.531 84 A HA 0.415 4.735 4.320 -0.000 0.000 0.236 84 A C 1.407 178.942 177.584 -0.083 0.000 1.062 84 A CA 1.489 53.517 52.037 -0.016 0.000 0.760 84 A CB -0.083 18.997 19.000 0.134 0.000 0.995 84 A HN 0.961 nan 8.150 nan 0.000 0.501 85 T N 0.410 114.857 114.554 -0.178 0.000 7.679 85 T HA -0.213 4.137 4.350 -0.000 0.000 0.300 85 T C 0.549 174.914 174.700 -0.558 0.000 2.098 85 T CA 2.475 64.390 62.100 -0.308 0.000 3.313 85 T CB -1.596 67.125 68.868 -0.245 0.000 1.898 85 T HN 0.697 nan 8.240 nan 0.000 1.144 86 F N 0.331 119.959 119.950 -0.537 0.000 2.640 86 F HA 0.610 5.137 4.527 -0.000 0.000 0.285 86 F C 1.450 176.874 175.800 -0.626 0.000 1.031 86 F CA 0.197 57.768 58.000 -0.716 0.000 1.240 86 F CB 0.132 38.294 39.000 -1.397 0.000 1.011 86 F HN 0.244 nan 8.300 nan 0.000 0.656 87 A N 1.039 123.603 122.820 -0.427 0.000 2.524 87 A HA 0.441 4.761 4.320 -0.000 0.000 0.250 87 A C -0.114 177.204 177.584 -0.443 0.000 1.078 87 A CA 0.640 52.532 52.037 -0.242 0.000 0.761 87 A CB -0.408 18.486 19.000 -0.176 0.000 1.012 87 A HN 0.185 nan 8.150 nan 0.000 0.500 88 T N 3.130 117.443 114.554 -0.401 0.000 2.881 88 T HA 0.551 4.901 4.350 -0.000 0.000 0.291 88 T C -1.296 173.213 174.700 -0.317 0.000 0.990 88 T CA -0.050 61.831 62.100 -0.365 0.000 0.976 88 T CB 0.474 69.263 68.868 -0.132 0.000 0.970 88 T HN 0.410 nan 8.240 nan 0.000 0.438 89 Y N 1.164 121.507 120.300 0.071 0.000 2.409 89 Y HA 0.721 5.271 4.550 -0.000 0.000 0.339 89 Y C 0.546 176.486 175.900 0.065 0.000 1.033 89 Y CA -1.635 56.515 58.100 0.083 0.000 1.094 89 Y CB 0.973 39.485 38.460 0.087 0.000 1.210 89 Y HN 0.790 nan 8.280 nan 0.000 0.456 90 A N 1.330 124.290 122.820 0.234 0.000 2.296 90 A HA 0.257 4.576 4.320 -0.000 0.000 0.264 90 A C 0.621 178.283 177.584 0.130 0.000 1.097 90 A CA -0.181 51.943 52.037 0.145 0.000 0.811 90 A CB 0.241 19.312 19.000 0.119 0.000 1.072 90 A HN 0.828 nan 8.150 nan 0.000 0.495 91 D N -0.482 119.974 120.400 0.092 0.000 2.201 91 D HA 0.076 4.716 4.640 -0.000 0.000 0.209 91 D C 0.074 176.415 176.300 0.068 0.000 0.961 91 D CA 1.148 55.195 54.000 0.077 0.000 0.861 91 D CB 0.280 41.116 40.800 0.060 0.000 0.997 91 D HN 0.540 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 0.398 4.748 4.350 -0.000 0.000 0.267 92 E C -2.475 174.162 176.600 0.062 0.000 0.894 92 E CA -2.216 54.218 56.400 0.056 0.000 0.773 92 E CB 1.719 31.445 29.700 0.044 0.000 1.241 92 E HN -0.116 nan 8.360 nan 0.000 0.432 93 P HA 0.001 nan 4.420 nan 0.000 0.267 93 P C -0.234 177.096 177.300 0.050 0.000 1.200 93 P CA 0.019 63.157 63.100 0.063 0.000 0.772 93 P CB 0.528 32.263 31.700 0.058 0.000 0.855 94 K N 2.247 122.677 120.400 0.051 0.000 2.219 94 K HA 0.092 4.412 4.320 -0.000 0.000 0.258 94 K C 0.462 177.076 176.600 0.023 0.000 1.008 94 K CA -0.556 55.754 56.287 0.038 0.000 0.928 94 K CB 0.189 32.713 32.500 0.039 0.000 0.983 94 K HN 0.444 nan 8.250 nan 0.000 0.484 95 K N 1.009 121.419 120.400 0.016 0.000 2.440 95 K HA -0.040 4.279 4.320 -0.000 0.000 0.275 95 K C 0.918 177.515 176.600 -0.004 0.000 1.082 95 K CA 0.902 57.193 56.287 0.007 0.000 1.135 95 K CB -0.545 31.959 32.500 0.006 0.000 0.864 95 K HN 0.904 nan 8.250 nan 0.000 0.479 96 G N 2.329 111.122 108.800 -0.011 0.000 2.490 96 G HA2 -0.348 3.612 3.960 -0.000 0.000 0.214 96 G HA3 -0.348 3.612 3.960 -0.000 0.000 0.214 96 G C 0.363 175.235 174.900 -0.047 0.000 1.151 96 G CA 0.264 45.347 45.100 -0.028 0.000 0.684 96 G HN 1.075 nan 8.290 nan 0.000 0.518 97 T N 0.640 115.168 114.554 -0.043 0.000 2.802 97 T HA 0.526 4.876 4.350 -0.000 0.000 0.305 97 T C 0.443 175.124 174.700 -0.033 0.000 1.053 97 T CA 1.094 63.153 62.100 -0.068 0.000 1.058 97 T CB 1.216 70.070 68.868 -0.023 0.000 0.988 97 T HN 1.003 nan 8.240 nan 0.000 0.539 98 T N 0.397 114.931 114.554 -0.033 0.000 2.895 98 T HA 0.648 4.998 4.350 -0.000 0.000 0.283 98 T C 0.667 175.481 174.700 0.190 0.000 1.014 98 T CA -0.665 61.480 62.100 0.075 0.000 1.037 98 T CB 1.322 70.247 68.868 0.094 0.000 1.006 98 T HN 0.978 nan 8.240 nan 0.000 0.468 99 G N 0.662 109.548 108.800 0.143 0.000 2.467 99 G HA2 0.550 4.510 3.960 -0.000 0.000 0.257 99 G HA3 0.550 4.510 3.960 -0.000 0.000 0.257 99 G C -0.866 174.111 174.900 0.128 0.000 1.227 99 G CA -0.561 44.617 45.100 0.130 0.000 0.835 99 G HN 0.895 nan 8.290 nan 0.000 0.556 100 I N 1.121 121.734 120.570 0.072 0.000 2.619 100 I HA 0.293 4.463 4.170 -0.000 0.000 0.292 100 I C -0.678 175.432 176.117 -0.012 0.000 1.100 100 I CA -1.155 60.139 61.300 -0.010 0.000 1.043 100 I CB 2.009 39.905 38.000 -0.174 0.000 1.239 100 I HN 0.429 nan 8.210 nan 0.000 0.420 101 N N 8.186 126.909 118.700 0.038 0.000 2.483 101 N HA 0.175 4.915 4.740 -0.000 0.000 0.264 101 N C -1.999 173.463 175.510 -0.080 0.000 1.197 101 N CA -1.350 51.685 53.050 -0.026 0.000 0.927 101 N CB 1.652 40.150 38.487 0.019 0.000 1.065 101 N HN 0.388 nan 8.380 nan 0.000 0.461 102 P HA -0.127 nan 4.420 nan 0.000 0.218 102 P C 1.301 178.625 177.300 0.040 0.000 1.146 102 P CA 0.644 63.676 63.100 -0.112 0.000 0.813 102 P CB 0.401 31.847 31.700 -0.424 0.000 0.778 103 V N -2.193 117.677 119.914 -0.073 0.000 3.041 103 V HA -0.149 3.971 4.120 -0.000 0.000 0.260 103 V C 1.257 177.282 176.094 -0.115 0.000 1.105 103 V CA 1.476 63.712 62.300 -0.106 0.000 1.125 103 V CB -1.025 30.645 31.823 -0.254 0.000 0.730 103 V HN 0.084 nan 8.190 nan 0.000 0.479 104 Y N -1.922 118.372 120.300 -0.009 0.000 2.458 104 Y HA 0.208 4.758 4.550 -0.000 0.000 0.256 104 Y C 1.945 177.791 175.900 -0.090 0.000 1.159 104 Y CA -0.338 57.740 58.100 -0.038 0.000 1.261 104 Y CB -0.088 38.334 38.460 -0.063 0.000 1.119 104 Y HN 0.017 nan 8.280 nan 0.000 0.524 105 V N -0.065 119.859 119.914 0.016 0.000 2.332 105 V HA -0.316 3.804 4.120 -0.000 0.000 0.248 105 V C 2.168 178.222 176.094 -0.067 0.000 1.055 105 V CA 1.549 63.759 62.300 -0.150 0.000 1.038 105 V CB -0.425 31.111 31.823 -0.478 0.000 0.651 105 V HN 0.277 nan 8.190 nan 0.000 0.450 106 I N 0.025 120.624 120.570 0.048 0.000 2.202 106 I HA -0.156 4.014 4.170 -0.000 0.000 0.242 106 I C 2.606 178.678 176.117 -0.075 0.000 1.091 106 I CA 1.576 62.922 61.300 0.077 0.000 1.368 106 I CB -1.480 36.594 38.000 0.122 0.000 1.058 106 I HN 0.281 nan 8.210 nan 0.000 0.410 107 S N 0.524 116.202 115.700 -0.036 0.000 2.359 107 S HA -0.199 4.271 4.470 -0.000 0.000 0.224 107 S C 1.902 176.368 174.600 -0.223 0.000 1.035 107 S CA 1.128 59.260 58.200 -0.113 0.000 1.018 107 S CB -0.192 63.113 63.200 0.175 0.000 0.876 107 S HN 0.453 nan 8.310 nan 0.000 0.448 108 Q N 0.593 120.318 119.800 -0.125 0.000 2.050 108 Q HA -0.047 4.293 4.340 -0.000 0.000 0.202 108 Q C 2.493 178.385 176.000 -0.180 0.000 0.980 108 Q CA 1.114 56.826 55.803 -0.153 0.000 0.840 108 Q CB -0.895 27.713 28.738 -0.216 0.000 0.898 108 Q HN 0.436 nan 8.270 nan 0.000 0.424 109 V N 0.913 120.709 119.914 -0.196 0.000 2.307 109 V HA -0.224 3.896 4.120 -0.000 0.000 0.245 109 V C 2.348 178.314 176.094 -0.214 0.000 1.045 109 V CA 1.183 63.349 62.300 -0.225 0.000 1.024 109 V CB -0.512 31.118 31.823 -0.321 0.000 0.651 109 V HN 0.197 nan 8.190 nan 0.000 0.449 110 L N 1.082 122.125 121.223 -0.300 0.000 2.093 110 L HA -0.022 4.318 4.340 -0.000 0.000 0.208 110 L C 2.472 179.127 176.870 -0.358 0.000 1.085 110 L CA 2.248 56.840 54.840 -0.412 0.000 0.755 110 L CB -1.557 40.054 42.059 -0.747 0.000 0.904 110 L HN 0.363 nan 8.230 nan 0.000 0.435 111 G N -1.490 107.064 108.800 -0.411 0.000 2.509 111 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.218 111 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.218 111 G C 1.283 176.279 174.900 0.160 0.000 1.124 111 G CA 0.575 45.731 45.100 0.095 0.000 0.776 111 G HN 0.447 nan 8.290 nan 0.000 0.547 112 N N -1.308 117.459 118.700 0.111 0.000 2.118 112 N HA 0.099 4.839 4.740 -0.000 0.000 0.226 112 N C -0.422 175.224 175.510 0.228 0.000 1.305 112 N CA -0.085 53.033 53.050 0.113 0.000 0.890 112 N CB 1.131 39.617 38.487 -0.001 0.000 1.118 112 N HN 0.148 nan 8.380 nan 0.000 0.511 113 C N 0.098 119.489 119.300 0.151 0.000 2.562 113 C HA 0.563 5.023 4.460 -0.000 0.000 0.332 113 C C 1.944 176.917 174.990 -0.029 0.000 1.201 113 C CA -0.597 58.449 59.018 0.047 0.000 1.803 113 C CB 2.131 29.803 27.740 -0.112 0.000 2.328 113 C HN -0.034 nan 8.230 nan 0.000 0.500 114 V N 0.644 120.522 119.914 -0.059 0.000 2.854 114 V HA 0.102 4.222 4.120 -0.000 0.000 0.236 114 V C 1.196 177.232 176.094 -0.098 0.000 1.157 114 V CA 1.189 63.410 62.300 -0.133 0.000 1.187 114 V CB -0.093 31.659 31.823 -0.119 0.000 0.949 114 V HN 0.994 nan 8.190 nan 0.000 0.488 115 T N -1.458 113.050 114.554 -0.075 0.000 2.923 115 T HA 0.417 4.767 4.350 -0.000 0.000 0.281 115 T C 1.157 175.805 174.700 -0.087 0.000 0.995 115 T CA 0.266 62.327 62.100 -0.065 0.000 0.985 115 T CB 1.719 70.561 68.868 -0.044 0.000 1.114 115 T HN 0.166 nan 8.240 nan 0.000 0.548 116 V N -1.141 118.735 119.914 -0.063 0.000 2.407 116 V HA -0.106 4.014 4.120 -0.000 0.000 0.248 116 V C 1.939 177.984 176.094 -0.082 0.000 1.055 116 V CA 1.778 64.037 62.300 -0.069 0.000 1.049 116 V CB -1.065 30.747 31.823 -0.019 0.000 0.662 116 V HN 0.854 nan 8.190 nan 0.000 0.455 117 D N 0.669 121.034 120.400 -0.058 0.000 2.144 117 D HA -0.179 4.461 4.640 -0.000 0.000 0.199 117 D C 1.866 178.127 176.300 -0.065 0.000 0.984 117 D CA 1.856 55.826 54.000 -0.051 0.000 0.834 117 D CB -0.152 40.629 40.800 -0.033 0.000 0.955 117 D HN 0.497 nan 8.370 nan 0.000 0.465 118 D N 0.548 120.904 120.400 -0.073 0.000 2.123 118 D HA -0.115 4.525 4.640 -0.000 0.000 0.196 118 D C 2.344 178.575 176.300 -0.114 0.000 0.992 118 D CA 0.397 54.353 54.000 -0.072 0.000 0.833 118 D CB -0.304 40.461 40.800 -0.058 0.000 0.954 118 D HN 0.083 nan 8.370 nan 0.000 0.455 119 V N 1.165 120.962 119.914 -0.195 0.000 2.261 119 V HA -0.230 3.890 4.120 -0.000 0.000 0.246 119 V C 2.551 178.528 176.094 -0.196 0.000 1.047 119 V CA 1.213 63.323 62.300 -0.317 0.000 1.015 119 V CB -0.414 31.060 31.823 -0.582 0.000 0.642 119 V HN 0.176 nan 8.190 nan 0.000 0.446 120 I N -0.186 120.307 120.570 -0.129 0.000 2.163 120 I HA -0.286 3.884 4.170 -0.000 0.000 0.243 120 I C 2.581 178.671 176.117 -0.045 0.000 1.085 120 I CA 1.922 63.183 61.300 -0.065 0.000 1.347 120 I CB -0.340 37.634 38.000 -0.042 0.000 1.044 120 I HN 0.356 nan 8.210 nan 0.000 0.408 121 E N 1.038 121.209 120.200 -0.048 0.000 2.031 121 E HA -0.232 4.118 4.350 -0.000 0.000 0.193 121 E C 2.225 178.808 176.600 -0.028 0.000 0.994 121 E CA 1.250 57.628 56.400 -0.036 0.000 0.800 121 E CB 0.084 29.763 29.700 -0.036 0.000 0.752 121 E HN 0.140 nan 8.360 nan 0.000 0.447 122 K N 0.044 120.428 120.400 -0.026 0.000 2.103 122 K HA -0.165 4.155 4.320 -0.000 0.000 0.207 122 K C 1.859 178.523 176.600 0.105 0.000 1.048 122 K CA 0.735 57.038 56.287 0.026 0.000 0.930 122 K CB -0.222 32.290 32.500 0.019 0.000 0.716 122 K HN 0.173 nan 8.250 nan 0.000 0.444 123 L N 1.018 122.285 121.223 0.073 0.000 2.465 123 L HA -0.084 4.256 4.340 -0.000 0.000 0.224 123 L C 2.238 179.162 176.870 0.089 0.000 1.145 123 L CA 1.536 56.455 54.840 0.132 0.000 0.834 123 L CB -1.108 40.981 42.059 0.049 0.000 0.944 123 L HN 0.268 nan 8.230 nan 0.000 0.451 124 T N -4.747 109.816 114.554 0.016 0.000 3.035 124 T HA -0.081 4.269 4.350 -0.000 0.000 0.268 124 T C 1.600 176.260 174.700 -0.066 0.000 1.109 124 T CA 0.979 63.071 62.100 -0.013 0.000 1.119 124 T CB -0.384 68.469 68.868 -0.024 0.000 0.900 124 T HN 0.389 nan 8.240 nan 0.000 0.503 125 S N -0.799 114.801 115.700 -0.167 0.000 2.557 125 S HA 0.350 4.820 4.470 -0.000 0.000 0.223 125 S C -0.418 173.873 174.600 -0.515 0.000 0.969 125 S CA -0.909 57.085 58.200 -0.343 0.000 0.927 125 S CB -0.431 62.485 63.200 -0.474 0.000 0.806 125 S HN 0.526 nan 8.310 nan 0.000 0.489 126 Y N 0.599 120.894 120.300 -0.008 0.000 2.570 126 Y HA 0.675 5.225 4.550 -0.000 0.000 0.345 126 Y C 0.116 176.027 175.900 0.018 0.000 1.014 126 Y CA -1.098 57.002 58.100 -0.002 0.000 1.063 126 Y CB 2.000 40.451 38.460 -0.015 0.000 1.272 126 Y HN -0.085 nan 8.280 nan 0.000 0.477 127 T N 2.995 117.682 114.554 0.222 0.000 2.881 127 T HA 0.417 4.767 4.350 -0.000 0.000 0.291 127 T C -1.013 173.772 174.700 0.142 0.000 0.990 127 T CA -0.640 61.553 62.100 0.154 0.000 0.976 127 T CB 0.513 69.450 68.868 0.115 0.000 0.970 127 T HN 0.263 nan 8.240 nan 0.000 0.438 128 L N 4.346 125.658 121.223 0.148 0.000 2.410 128 L HA 0.410 4.750 4.340 -0.000 0.000 0.273 128 L C -0.094 176.842 176.870 0.109 0.000 1.144 128 L CA 0.270 55.169 54.840 0.097 0.000 0.863 128 L CB 0.134 42.290 42.059 0.161 0.000 1.140 128 L HN 0.436 nan 8.230 nan 0.000 0.463 129 L N 2.794 124.025 121.223 0.014 0.000 2.322 129 L HA 0.415 4.755 4.340 -0.000 0.000 0.269 129 L C 0.762 177.634 176.870 0.004 0.000 1.012 129 L CA -0.695 54.181 54.840 0.059 0.000 0.815 129 L CB 1.096 43.188 42.059 0.055 0.000 1.295 129 L HN 0.520 nan 8.230 nan 0.000 0.438 130 N N 1.944 120.719 118.700 0.125 0.000 3.210 130 N HA -0.024 4.716 4.740 -0.000 0.000 0.314 130 N C -0.532 175.028 175.510 0.083 0.000 1.291 130 N CA 0.091 53.235 53.050 0.158 0.000 1.202 130 N CB 0.223 38.829 38.487 0.199 0.000 1.475 130 N HN 0.547 nan 8.380 nan 0.000 0.554 131 E N 0.601 120.812 120.200 0.018 0.000 2.174 131 E HA 0.396 4.746 4.350 -0.000 0.000 0.282 131 E C -0.498 176.105 176.600 0.005 0.000 0.992 131 E CA -0.667 55.744 56.400 0.018 0.000 0.803 131 E CB 1.216 30.922 29.700 0.009 0.000 1.090 131 E HN 0.342 nan 8.360 nan 0.000 0.396 132 A N 4.357 127.194 122.820 0.028 0.000 2.251 132 A HA 0.353 4.672 4.320 -0.000 0.000 0.278 132 A C -0.215 177.345 177.584 -0.040 0.000 1.206 132 A CA -0.433 51.613 52.037 0.015 0.000 0.822 132 A CB 0.397 19.432 19.000 0.059 0.000 1.187 132 A HN 0.874 nan 8.150 nan 0.000 0.504 133 N N -1.397 117.256 118.700 -0.079 0.000 2.329 133 N HA 0.283 5.022 4.740 -0.000 0.000 0.282 133 N C -0.035 175.427 175.510 -0.081 0.000 1.198 133 N CA -0.177 52.816 53.050 -0.094 0.000 0.790 133 N CB 1.445 39.841 38.487 -0.152 0.000 1.579 133 N HN 0.627 nan 8.380 nan 0.000 0.475 134 I N -1.704 118.837 120.570 -0.050 0.000 3.176 134 I HA -0.006 4.164 4.170 -0.000 0.000 0.275 134 I C 1.021 177.117 176.117 -0.035 0.000 1.298 134 I CA 0.497 61.780 61.300 -0.028 0.000 1.445 134 I CB -0.154 37.840 38.000 -0.009 0.000 1.075 134 I HN 0.385 nan 8.210 nan 0.000 0.482 135 I N 0.587 121.119 120.570 -0.063 0.000 2.296 135 I HA -0.072 4.098 4.170 -0.000 0.000 0.242 135 I C 2.125 178.202 176.117 -0.067 0.000 1.087 135 I CA 1.248 62.517 61.300 -0.053 0.000 1.393 135 I CB -0.828 37.138 38.000 -0.056 0.000 1.093 135 I HN 0.312 nan 8.210 nan 0.000 0.421 136 L N 0.120 121.232 121.223 -0.186 0.000 2.408 136 L HA 0.285 4.625 4.340 -0.000 0.000 0.215 136 L C 1.737 178.460 176.870 -0.246 0.000 1.081 136 L CA 1.181 55.826 54.840 -0.324 0.000 0.840 136 L CB -1.064 40.522 42.059 -0.789 0.000 1.002 136 L HN 0.488 nan 8.230 nan 0.000 0.468 137 G N -0.292 108.415 108.800 -0.154 0.000 2.175 137 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.244 137 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.244 137 G C 0.299 175.297 174.900 0.163 0.000 0.982 137 G CA 0.422 45.553 45.100 0.051 0.000 0.641 137 G HN 0.351 nan 8.290 nan 0.000 0.527 138 F N -2.328 117.660 119.950 0.063 0.000 2.745 138 F HA 0.855 5.382 4.527 -0.000 0.000 0.316 138 F C -0.188 175.650 175.800 0.062 0.000 1.155 138 F CA -1.629 56.410 58.000 0.065 0.000 0.937 138 F CB 0.877 39.924 39.000 0.079 0.000 1.361 138 F HN 0.672 nan 8.300 nan 0.000 0.472 139 A N 2.604 125.597 122.820 0.288 0.000 2.279 139 A HA 0.635 4.955 4.320 -0.000 0.000 0.306 139 A C -2.573 175.238 177.584 0.377 0.000 1.300 139 A CA -1.701 50.441 52.037 0.174 0.000 0.925 139 A CB -0.665 18.417 19.000 0.138 0.000 1.152 139 A HN 0.505 nan 8.150 nan 0.000 0.544 140 P HA 0.163 nan 4.420 nan 0.000 0.268 140 P C -2.816 174.559 177.300 0.124 0.000 1.205 140 P CA -1.089 62.147 63.100 0.228 0.000 0.771 140 P CB 0.118 31.866 31.700 0.079 0.000 0.858 141 P HA 0.226 nan 4.420 nan 0.000 0.276 141 P C -0.908 176.260 177.300 -0.221 0.000 1.264 141 P CA 0.171 63.175 63.100 -0.160 0.000 0.769 141 P CB 0.473 32.000 31.700 -0.288 0.000 0.840 142 L N 4.110 125.368 121.223 0.059 0.000 2.393 142 L HA 0.533 4.873 4.340 -0.000 0.000 0.260 142 L C 0.429 177.239 176.870 -0.099 0.000 1.002 142 L CA -0.983 53.823 54.840 -0.056 0.000 0.818 142 L CB 1.694 43.666 42.059 -0.146 0.000 1.369 142 L HN 0.594 nan 8.230 nan 0.000 0.412 143 H N -0.970 117.836 119.070 -0.440 0.000 2.855 143 H HA 0.803 5.358 4.556 -0.000 0.000 0.363 143 H C -1.625 173.245 175.328 -0.764 0.000 1.185 143 H CA -0.903 54.791 56.048 -0.591 0.000 1.174 143 H CB 1.931 31.247 29.762 -0.743 0.000 1.857 143 H HN 0.383 nan 8.280 nan 0.000 0.565 144 Y N -0.365 119.894 120.300 -0.068 0.000 2.536 144 Y HA 0.468 5.018 4.550 -0.000 0.000 0.347 144 Y C 0.018 175.686 175.900 -0.386 0.000 1.000 144 Y CA -0.959 57.005 58.100 -0.228 0.000 1.051 144 Y CB 2.733 41.138 38.460 -0.091 0.000 1.259 144 Y HN 0.810 nan 8.280 nan 0.000 0.468 145 T N 2.301 116.557 114.554 -0.497 0.000 2.916 145 T HA 0.772 5.122 4.350 -0.000 0.000 0.298 145 T C -1.796 172.392 174.700 -0.854 0.000 1.031 145 T CA -0.553 61.264 62.100 -0.471 0.000 0.993 145 T CB 0.347 69.039 68.868 -0.293 0.000 1.045 145 T HN 0.381 nan 8.240 nan 0.000 0.454 146 F N 1.757 121.597 119.950 -0.185 0.000 2.578 146 F HA 0.645 5.172 4.527 -0.000 0.000 0.311 146 F C 0.281 175.966 175.800 -0.192 0.000 1.094 146 F CA -0.690 57.181 58.000 -0.214 0.000 0.923 146 F CB 2.930 41.850 39.000 -0.134 0.000 1.230 146 F HN 0.428 nan 8.300 nan 0.000 0.450 147 T N 1.615 116.158 114.554 -0.019 0.000 2.937 147 T HA 0.247 4.597 4.350 -0.000 0.000 0.297 147 T C -0.949 173.759 174.700 0.012 0.000 0.991 147 T CA -0.779 61.314 62.100 -0.012 0.000 0.990 147 T CB 1.479 70.338 68.868 -0.014 0.000 0.991 147 T HN 0.331 nan 8.240 nan 0.000 0.440 148 D N 1.417 121.825 120.400 0.013 0.000 2.354 148 D HA 0.307 4.946 4.640 -0.000 0.000 0.238 148 D C 1.377 177.681 176.300 0.007 0.000 1.250 148 D CA -0.179 53.821 54.000 0.000 0.000 0.911 148 D CB 0.781 41.579 40.800 -0.003 0.000 1.163 148 D HN 0.576 nan 8.370 nan 0.000 0.456 149 A N 0.478 123.296 122.820 -0.004 0.000 1.969 149 A HA -0.142 4.178 4.320 -0.000 0.000 0.218 149 A C 2.015 179.602 177.584 0.006 0.000 1.169 149 A CA 1.844 53.882 52.037 0.003 0.000 0.635 149 A CB -0.563 18.431 19.000 -0.009 0.000 0.810 149 A HN 0.518 nan 8.150 nan 0.000 0.445 150 S N -1.754 113.947 115.700 0.001 0.000 2.447 150 S HA 0.271 4.741 4.470 -0.000 0.000 0.233 150 S C 1.552 176.157 174.600 0.008 0.000 1.006 150 S CA 1.385 59.586 58.200 0.003 0.000 0.957 150 S CB -0.399 62.800 63.200 -0.001 0.000 0.773 150 S HN 1.908 nan 8.310 nan 0.000 0.507 151 G N 0.237 109.046 108.800 0.014 0.000 2.179 151 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.220 151 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.220 151 G C -0.232 174.678 174.900 0.017 0.000 0.990 151 G CA 0.064 45.176 45.100 0.019 0.000 0.646 151 G HN 0.582 nan 8.290 nan 0.000 0.517 152 E N 1.054 121.261 120.200 0.011 0.000 2.289 152 E HA 0.533 4.883 4.350 -0.000 0.000 0.278 152 E C -0.371 176.235 176.600 0.010 0.000 1.032 152 E CA 0.036 56.441 56.400 0.008 0.000 0.854 152 E CB 0.712 30.414 29.700 0.003 0.000 1.046 152 E HN 0.183 nan 8.360 nan 0.000 0.409 153 S N 3.413 119.117 115.700 0.006 0.000 2.503 153 S HA 0.585 5.055 4.470 -0.000 0.000 0.301 153 S C -0.236 174.353 174.600 -0.017 0.000 1.087 153 S CA -0.720 57.479 58.200 -0.001 0.000 1.042 153 S CB 0.869 64.066 63.200 -0.005 0.000 1.043 153 S HN 0.511 nan 8.310 nan 0.000 0.489 154 I N -1.074 119.496 120.570 -0.000 0.000 3.145 154 I HA 0.895 5.064 4.170 -0.000 0.000 0.313 154 I C -1.383 174.724 176.117 -0.017 0.000 1.122 154 I CA -1.176 60.121 61.300 -0.004 0.000 0.987 154 I CB 1.953 39.983 38.000 0.049 0.000 1.236 154 I HN 0.304 nan 8.210 nan 0.000 0.453 155 V N 3.519 123.423 119.914 -0.017 0.000 2.623 155 V HA 0.512 4.632 4.120 -0.000 0.000 0.304 155 V C -0.600 175.567 176.094 0.121 0.000 1.054 155 V CA -0.274 62.018 62.300 -0.013 0.000 0.882 155 V CB 1.942 33.691 31.823 -0.123 0.000 1.002 155 V HN 0.533 nan 8.190 nan 0.000 0.424 156 I N 4.073 124.744 120.570 0.168 0.000 2.389 156 I HA 0.487 4.657 4.170 -0.000 0.000 0.288 156 I C -0.237 176.028 176.117 0.246 0.000 0.999 156 I CA -0.181 61.258 61.300 0.232 0.000 1.129 156 I CB 1.876 40.061 38.000 0.308 0.000 1.288 156 I HN 0.583 nan 8.210 nan 0.000 0.444 157 E N 7.817 128.148 120.200 0.219 0.000 2.185 157 E HA 0.321 4.671 4.350 -0.000 0.000 0.261 157 E C -2.393 174.400 176.600 0.322 0.000 0.879 157 E CA -1.849 54.677 56.400 0.209 0.000 0.756 157 E CB 1.787 31.585 29.700 0.164 0.000 1.152 157 E HN 0.236 nan 8.360 nan 0.000 0.416 158 P HA 0.094 nan 4.420 nan 0.000 0.252 158 P C -0.837 176.640 177.300 0.295 0.000 1.727 158 P CA -0.215 63.094 63.100 0.348 0.000 1.134 158 P CB 0.354 32.318 31.700 0.439 0.000 1.876 159 D N 1.731 122.299 120.400 0.280 0.000 2.383 159 D HA 0.060 4.700 4.640 -0.000 0.000 0.248 159 D C 1.457 177.827 176.300 0.116 0.000 1.170 159 D CA -0.395 53.743 54.000 0.231 0.000 0.977 159 D CB 1.351 42.305 40.800 0.256 0.000 1.120 159 D HN 0.112 nan 8.370 nan 0.000 0.481 160 K N -0.124 120.318 120.400 0.069 0.000 2.063 160 K HA -0.132 4.188 4.320 -0.000 0.000 0.208 160 K C 1.437 178.063 176.600 0.044 0.000 1.048 160 K CA 1.418 57.716 56.287 0.019 0.000 0.928 160 K CB -0.191 32.298 32.500 -0.018 0.000 0.713 160 K HN 0.545 nan 8.250 nan 0.000 0.442 161 T N -2.064 112.531 114.554 0.069 0.000 3.194 161 T HA 0.288 4.638 4.350 -0.000 0.000 0.251 161 T C 0.730 175.477 174.700 0.078 0.000 1.132 161 T CA 0.271 62.411 62.100 0.068 0.000 1.028 161 T CB 0.200 69.112 68.868 0.073 0.000 0.976 161 T HN 0.411 nan 8.240 nan 0.000 0.535 162 G N 1.100 109.957 108.800 0.095 0.000 2.408 162 G HA2 0.073 4.033 3.960 -0.000 0.000 0.682 162 G HA3 0.073 4.033 3.960 -0.000 0.000 0.682 162 G C -0.952 174.027 174.900 0.132 0.000 1.303 162 G CA -0.883 44.280 45.100 0.105 0.000 0.966 162 G HN 0.266 nan 8.290 nan 0.000 0.560 163 I N 1.403 122.053 120.570 0.132 0.000 2.741 163 I HA 0.189 4.359 4.170 -0.000 0.000 0.288 163 I C 1.069 177.249 176.117 0.106 0.000 1.192 163 I CA 0.793 62.180 61.300 0.145 0.000 1.426 163 I CB 0.206 38.283 38.000 0.129 0.000 1.367 163 I HN 0.479 nan 8.210 nan 0.000 0.563 164 T N 7.581 122.204 114.554 0.115 0.000 2.794 164 T HA 0.530 4.880 4.350 -0.000 0.000 0.280 164 T C 0.145 174.800 174.700 -0.075 0.000 0.987 164 T CA -0.486 61.626 62.100 0.019 0.000 0.993 164 T CB 1.545 70.456 68.868 0.071 0.000 0.939 164 T HN 0.160 nan 8.240 nan 0.000 0.449 165 I N 3.735 124.190 120.570 -0.192 0.000 2.404 165 I HA 0.314 4.484 4.170 -0.000 0.000 0.293 165 I C 0.030 175.900 176.117 -0.411 0.000 0.992 165 I CA -0.751 60.441 61.300 -0.180 0.000 1.149 165 I CB 1.370 39.326 38.000 -0.072 0.000 1.315 165 I HN 0.598 nan 8.210 nan 0.000 0.446 166 H N 6.099 125.167 119.070 -0.003 0.000 2.587 166 H HA 0.443 4.999 4.556 -0.000 0.000 0.325 166 H C -0.220 175.053 175.328 -0.092 0.000 1.012 166 H CA -0.544 55.469 56.048 -0.059 0.000 1.213 166 H CB 1.782 31.419 29.762 -0.209 0.000 1.431 166 H HN 0.377 nan 8.280 nan 0.000 0.492 167 R N 2.198 122.720 120.500 0.037 0.000 2.486 167 R HA 0.133 4.473 4.340 -0.000 0.000 0.286 167 R C 0.101 176.408 176.300 0.012 0.000 0.999 167 R CA -0.933 55.175 56.100 0.013 0.000 0.993 167 R CB 1.454 31.761 30.300 0.013 0.000 1.084 167 R HN 0.688 nan 8.270 nan 0.000 0.487 168 K N -0.188 120.211 120.400 -0.001 0.000 4.768 168 K HA -0.229 4.091 4.320 -0.000 0.000 0.286 168 K C -0.263 176.344 176.600 0.012 0.000 0.770 168 K CA 0.966 57.255 56.287 0.004 0.000 0.824 168 K CB -1.578 30.931 32.500 0.015 0.000 1.900 168 K HN 0.792 nan 8.250 nan 0.000 0.407 169 T N -1.030 113.504 114.554 -0.033 0.000 2.852 169 T HA 0.472 4.822 4.350 -0.000 0.000 0.281 169 T C 1.599 176.347 174.700 0.080 0.000 0.993 169 T CA -0.425 61.665 62.100 -0.016 0.000 0.933 169 T CB 0.695 69.338 68.868 -0.375 0.000 1.187 169 T HN 0.595 nan 8.240 nan 0.000 0.559 170 I N -2.221 118.472 120.570 0.205 0.000 3.291 170 I HA 0.389 4.559 4.170 -0.000 0.000 0.279 170 I C 1.444 177.599 176.117 0.064 0.000 1.294 170 I CA 0.225 61.598 61.300 0.123 0.000 1.428 170 I CB -1.100 36.976 38.000 0.127 0.000 1.070 170 I HN 1.020 nan 8.210 nan 0.000 0.478 171 G N 1.221 110.060 108.800 0.064 0.000 2.212 171 G HA2 -0.163 3.797 3.960 -0.000 0.000 0.255 171 G HA3 -0.163 3.797 3.960 -0.000 0.000 0.255 171 G C -0.163 174.745 174.900 0.013 0.000 1.062 171 G CA 0.116 45.240 45.100 0.040 0.000 0.815 171 G HN 0.383 nan 8.290 nan 0.000 0.497 172 V N 0.770 120.684 119.914 -0.001 0.000 2.925 172 V HA 0.920 5.039 4.120 -0.000 0.000 0.311 172 V C 0.156 176.200 176.094 -0.083 0.000 1.104 172 V CA -0.696 61.489 62.300 -0.193 0.000 0.954 172 V CB 2.268 33.748 31.823 -0.572 0.000 1.022 172 V HN 0.534 nan 8.190 nan 0.000 0.427 173 M N 3.449 122.973 119.600 -0.128 0.000 2.346 173 M HA 0.380 4.860 4.480 -0.000 0.000 0.287 173 M C -0.424 175.888 176.300 0.020 0.000 1.100 173 M CA -0.061 55.269 55.300 0.051 0.000 0.950 173 M CB 2.246 34.840 32.600 -0.010 0.000 1.815 173 M HN 0.995 nan 8.290 nan 0.000 0.497 174 T N 1.713 116.344 114.554 0.129 0.000 1.654 174 T HA 0.584 4.934 4.350 -0.000 0.000 0.183 174 T C 0.181 175.072 174.700 0.320 0.000 0.710 174 T CA -0.122 62.072 62.100 0.156 0.000 1.182 174 T CB 0.636 69.586 68.868 0.137 0.000 3.311 174 T HN 0.695 nan 8.240 nan 0.000 0.424 175 N N 0.135 119.008 118.700 0.288 0.000 3.178 175 N HA 0.586 5.326 4.740 -0.000 0.000 0.352 175 N C -0.759 174.917 175.510 0.278 0.000 1.423 175 N CA -0.862 52.354 53.050 0.277 0.000 0.698 175 N CB 0.646 39.273 38.487 0.234 0.000 1.400 175 N HN 0.500 nan 8.380 nan 0.000 0.586 176 S N 1.615 117.443 115.700 0.212 0.000 2.584 176 S HA 0.193 4.663 4.470 -0.000 0.000 0.270 176 S C -2.031 172.606 174.600 0.061 0.000 1.346 176 S CA -0.756 57.515 58.200 0.119 0.000 1.018 176 S CB 0.497 63.742 63.200 0.076 0.000 0.899 176 S HN 0.359 nan 8.310 nan 0.000 0.542 177 P HA 0.242 nan 4.420 nan 0.000 0.341 177 P C 0.339 177.449 177.300 -0.317 0.000 1.332 177 P CA -0.408 62.220 63.100 -0.786 0.000 0.769 177 P CB -0.199 30.901 31.700 -1.001 0.000 1.726 178 G N -1.956 106.612 108.800 -0.386 0.000 2.594 178 G HA2 -0.053 3.907 3.960 -0.000 0.000 0.243 178 G HA3 -0.053 3.907 3.960 -0.000 0.000 0.243 178 G C 0.440 175.421 174.900 0.135 0.000 1.229 178 G CA -0.174 44.962 45.100 0.060 0.000 0.843 178 G HN 0.469 nan 8.290 nan 0.000 0.578 179 Y N 0.323 120.605 120.300 -0.029 0.000 2.114 179 Y HA -0.256 4.294 4.550 -0.000 0.000 0.282 179 Y C 2.699 178.464 175.900 -0.224 0.000 1.165 179 Y CA 2.711 60.689 58.100 -0.204 0.000 1.148 179 Y CB -0.067 38.099 38.460 -0.491 0.000 0.972 179 Y HN 0.714 nan 8.280 nan 0.000 0.504 180 E N -0.632 119.414 120.200 -0.255 0.000 2.118 180 E HA -0.295 4.055 4.350 -0.000 0.000 0.195 180 E C 1.999 178.484 176.600 -0.191 0.000 0.992 180 E CA 1.769 58.062 56.400 -0.178 0.000 0.804 180 E CB -0.690 29.059 29.700 0.080 0.000 0.741 180 E HN 0.662 nan 8.360 nan 0.000 0.458 181 W N 0.791 121.930 121.300 -0.269 0.000 2.333 181 W HA -0.252 4.408 4.660 -0.000 0.000 0.316 181 W C 2.254 178.512 176.519 -0.435 0.000 1.215 181 W CA 2.275 59.434 57.345 -0.311 0.000 1.278 181 W CB -0.311 28.951 29.460 -0.331 0.000 1.154 181 W HN 0.237 nan 8.180 nan 0.000 0.486 182 H N -0.601 118.322 119.070 -0.244 0.000 2.353 182 H HA -0.212 4.344 4.556 -0.000 0.000 0.300 182 H C 2.092 176.921 175.328 -0.833 0.000 1.090 182 H CA 2.038 57.664 56.048 -0.702 0.000 1.327 182 H CB -0.844 28.009 29.762 -1.515 0.000 1.383 182 H HN 0.395 nan 8.280 nan 0.000 0.508 183 Q N 0.421 119.802 119.800 -0.698 0.000 2.124 183 Q HA -0.117 4.222 4.340 -0.000 0.000 0.202 183 Q C 1.883 177.690 176.000 -0.322 0.000 0.977 183 Q CA 1.683 57.193 55.803 -0.489 0.000 0.850 183 Q CB 0.201 28.592 28.738 -0.578 0.000 0.901 183 Q HN 0.308 nan 8.270 nan 0.000 0.429 184 T N 0.646 114.971 114.554 -0.381 0.000 2.777 184 T HA -0.131 4.219 4.350 -0.000 0.000 0.266 184 T C 1.493 175.976 174.700 -0.363 0.000 1.040 184 T CA 1.208 63.110 62.100 -0.330 0.000 1.141 184 T CB -0.361 68.288 68.868 -0.366 0.000 0.868 184 T HN 0.444 nan 8.240 nan 0.000 0.444 185 N N 0.788 119.142 118.700 -0.577 0.000 2.137 185 N HA -0.102 4.638 4.740 -0.000 0.000 0.190 185 N C 1.845 177.310 175.510 -0.076 0.000 1.017 185 N CA 0.837 53.607 53.050 -0.466 0.000 0.859 185 N CB -0.211 37.832 38.487 -0.740 0.000 1.002 185 N HN 0.339 nan 8.380 nan 0.000 0.428 186 L N 0.887 122.092 121.223 -0.030 0.000 2.089 186 L HA -0.234 4.106 4.340 -0.000 0.000 0.213 186 L C 2.515 179.527 176.870 0.236 0.000 1.079 186 L CA 1.429 56.379 54.840 0.184 0.000 0.758 186 L CB -0.431 41.690 42.059 0.103 0.000 0.891 186 L HN 0.201 nan 8.230 nan 0.000 0.433 187 R N -0.205 120.344 120.500 0.083 0.000 2.127 187 R HA -0.163 4.177 4.340 -0.000 0.000 0.238 187 R C 2.333 178.656 176.300 0.039 0.000 1.134 187 R CA 1.284 57.417 56.100 0.055 0.000 0.975 187 R CB -0.530 29.758 30.300 -0.020 0.000 0.865 187 R HN 0.404 nan 8.270 nan 0.000 0.447 188 A N -0.127 122.707 122.820 0.023 0.000 2.121 188 A HA -0.102 4.218 4.320 -0.000 0.000 0.218 188 A C 0.783 178.169 177.584 -0.330 0.000 1.154 188 A CA 0.899 52.842 52.037 -0.156 0.000 0.679 188 A CB -0.122 18.758 19.000 -0.201 0.000 0.795 188 A HN 0.348 nan 8.150 nan 0.000 0.458 189 Y N -0.560 119.701 120.300 -0.065 0.000 2.636 189 Y HA 0.239 4.789 4.550 -0.000 0.000 0.260 189 Y C 1.584 177.368 175.900 -0.193 0.000 1.177 189 Y CA -0.527 57.455 58.100 -0.196 0.000 1.209 189 Y CB -0.385 37.861 38.460 -0.357 0.000 1.166 189 Y HN 0.434 nan 8.280 nan 0.000 0.531 190 I N -2.603 118.051 120.570 0.140 0.000 2.700 190 I HA -0.042 4.128 4.170 -0.000 0.000 0.261 190 I C 1.865 178.059 176.117 0.128 0.000 1.219 190 I CA 1.672 63.106 61.300 0.225 0.000 1.463 190 I CB -0.249 37.858 38.000 0.178 0.000 1.092 190 I HN 0.194 nan 8.210 nan 0.000 0.452 191 G N 1.122 109.929 108.800 0.011 0.000 2.985 191 G HA2 0.165 4.125 3.960 -0.000 0.000 0.209 191 G HA3 0.165 4.125 3.960 -0.000 0.000 0.209 191 G C 0.590 175.471 174.900 -0.032 0.000 1.165 191 G CA -0.115 44.981 45.100 -0.008 0.000 0.776 191 G HN 0.248 nan 8.290 nan 0.000 0.541 192 V N 2.584 122.444 119.914 -0.089 0.000 2.364 192 V HA 0.377 4.496 4.120 -0.000 0.000 0.252 192 V C 0.774 176.871 176.094 0.005 0.000 1.075 192 V CA 0.378 62.606 62.300 -0.120 0.000 1.033 192 V CB -0.159 31.430 31.823 -0.390 0.000 1.116 192 V HN 0.426 nan 8.190 nan 0.000 0.488 193 T N 3.061 117.598 114.554 -0.028 0.000 2.858 193 T HA 0.548 4.898 4.350 -0.000 0.000 0.285 193 T C -2.240 172.330 174.700 -0.216 0.000 1.052 193 T CA -1.938 60.038 62.100 -0.206 0.000 1.009 193 T CB 2.284 71.057 68.868 -0.158 0.000 1.241 193 T HN 0.250 nan 8.240 nan 0.000 0.542 194 P HA 0.116 nan 4.420 nan 0.000 0.225 194 P C -0.338 176.886 177.300 -0.127 0.000 1.156 194 P CA 0.441 63.404 63.100 -0.228 0.000 0.787 194 P CB -0.259 31.278 31.700 -0.272 0.000 0.802 195 N N 0.917 119.550 118.700 -0.112 0.000 2.479 195 N HA 0.276 5.016 4.740 -0.000 0.000 0.285 195 N C -2.507 172.973 175.510 -0.049 0.000 1.075 195 N CA -1.864 51.146 53.050 -0.067 0.000 0.967 195 N CB -0.203 38.253 38.487 -0.052 0.000 1.137 195 N HN 0.050 nan 8.380 nan 0.000 0.472 196 P HA 0.151 nan 4.420 nan 0.000 0.271 196 P C -2.382 174.897 177.300 -0.035 0.000 1.216 196 P CA -0.922 62.156 63.100 -0.036 0.000 0.776 196 P CB -0.217 31.465 31.700 -0.032 0.000 0.881 197 P HA 0.132 nan 4.420 nan 0.000 0.269 197 P C -0.043 177.236 177.300 -0.035 0.000 1.209 197 P CA -0.046 63.030 63.100 -0.040 0.000 0.776 197 P CB 0.679 32.348 31.700 -0.052 0.000 0.876 198 Q N 0.746 120.528 119.800 -0.029 0.000 2.454 198 Q HA 0.074 4.414 4.340 -0.000 0.000 0.247 198 Q C -0.068 175.915 176.000 -0.028 0.000 1.028 198 Q CA -0.043 55.746 55.803 -0.025 0.000 0.910 198 Q CB 0.380 29.106 28.738 -0.020 0.000 1.276 198 Q HN 0.427 nan 8.270 nan 0.000 0.489 199 D N 1.285 121.671 120.400 -0.023 0.000 2.341 199 D HA 0.296 4.936 4.640 -0.000 0.000 0.245 199 D C 0.012 176.300 176.300 -0.021 0.000 1.106 199 D CA 0.080 54.066 54.000 -0.024 0.000 0.905 199 D CB 0.612 41.402 40.800 -0.016 0.000 1.202 199 D HN 0.401 nan 8.370 nan 0.000 0.426 200 I N -3.068 117.488 120.570 -0.023 0.000 3.445 200 I HA 0.581 4.751 4.170 -0.000 0.000 0.303 200 I C -0.520 175.588 176.117 -0.015 0.000 1.129 200 I CA -1.064 60.224 61.300 -0.020 0.000 0.989 200 I CB 1.753 39.738 38.000 -0.025 0.000 1.314 200 I HN 0.020 nan 8.210 nan 0.000 0.488 201 M N 1.809 121.401 119.600 -0.013 0.000 2.572 201 M HA 0.511 4.991 4.480 -0.000 0.000 0.299 201 M C -1.347 174.947 176.300 -0.009 0.000 1.205 201 M CA -0.486 54.809 55.300 -0.009 0.000 0.876 201 M CB 2.617 35.214 32.600 -0.006 0.000 1.728 201 M HN 0.578 nan 8.290 nan 0.000 0.458 202 M N 1.804 121.400 119.600 -0.006 0.000 1.980 202 M HA 0.369 4.849 4.480 -0.000 0.000 0.282 202 M C 0.462 176.761 176.300 -0.003 0.000 0.878 202 M CA -0.083 55.214 55.300 -0.005 0.000 0.900 202 M CB 1.362 33.959 32.600 -0.005 0.000 1.577 202 M HN 1.081 nan 8.290 nan 0.000 0.396 203 G N 2.366 111.164 108.800 -0.004 0.000 2.574 203 G HA2 -0.274 3.685 3.960 -0.000 0.000 0.301 203 G HA3 -0.274 3.685 3.960 -0.000 0.000 0.301 203 G C 0.263 175.162 174.900 -0.002 0.000 1.166 203 G CA 0.503 45.602 45.100 -0.002 0.000 0.971 203 G HN 0.625 nan 8.290 nan 0.000 0.542 204 D N 0.945 121.344 120.400 -0.000 0.000 2.349 204 D HA 0.213 4.853 4.640 -0.000 0.000 0.214 204 D C 1.052 177.353 176.300 0.002 0.000 1.063 204 D CA 0.015 54.015 54.000 0.000 0.000 0.847 204 D CB 0.254 41.055 40.800 0.001 0.000 0.933 204 D HN 0.282 nan 8.370 nan 0.000 0.513 205 L N 1.687 122.911 121.223 0.002 0.000 2.319 205 L HA 0.118 4.458 4.340 -0.000 0.000 0.280 205 L C -0.185 176.687 176.870 0.003 0.000 1.099 205 L CA -0.173 54.669 54.840 0.005 0.000 0.828 205 L CB 0.921 42.983 42.059 0.006 0.000 1.150 205 L HN -0.273 nan 8.230 nan 0.000 0.442 206 D N 6.207 126.611 120.400 0.006 0.000 2.277 206 D HA 0.321 4.961 4.640 -0.000 0.000 0.249 206 D C -0.392 175.912 176.300 0.006 0.000 1.134 206 D CA 0.024 54.027 54.000 0.004 0.000 0.863 206 D CB 1.744 42.547 40.800 0.006 0.000 1.143 206 D HN 0.352 nan 8.370 nan 0.000 0.458 207 L N 2.014 123.236 121.223 -0.002 0.000 2.305 207 L HA 0.379 4.719 4.340 -0.000 0.000 0.284 207 L C 0.448 177.307 176.870 -0.018 0.000 1.013 207 L CA -0.295 54.540 54.840 -0.008 0.000 0.819 207 L CB 2.082 44.128 42.059 -0.021 0.000 1.227 207 L HN 0.168 nan 8.230 nan 0.000 0.417 208 T N 2.692 117.240 114.554 -0.010 0.000 2.903 208 T HA 0.599 4.949 4.350 -0.000 0.000 0.299 208 T C -2.527 172.154 174.700 -0.032 0.000 1.093 208 T CA -1.234 60.857 62.100 -0.016 0.000 1.002 208 T CB 1.892 70.766 68.868 0.010 0.000 1.127 208 T HN 0.271 nan 8.240 nan 0.000 0.488 209 P HA 0.202 nan 4.420 nan 0.000 0.268 209 P C 0.446 177.779 177.300 0.056 0.000 1.208 209 P CA -0.289 62.755 63.100 -0.093 0.000 0.777 209 P CB 0.235 31.901 31.700 -0.057 0.000 0.875 210 F N 0.360 120.306 119.950 -0.007 0.000 2.202 210 F HA 0.017 4.544 4.527 -0.000 0.000 0.301 210 F C 1.891 177.686 175.800 -0.009 0.000 1.082 210 F CA 1.646 59.642 58.000 -0.007 0.000 1.313 210 F CB -1.134 37.862 39.000 -0.005 0.000 1.024 210 F HN 0.518 nan 8.300 nan 0.000 0.495 211 G N -1.909 106.989 108.800 0.163 0.000 3.403 211 G HA2 0.298 4.258 3.960 -0.000 0.000 0.156 211 G HA3 0.298 4.258 3.960 -0.000 0.000 0.156 211 G C -0.908 174.016 174.900 0.039 0.000 1.210 211 G CA -0.294 44.855 45.100 0.081 0.000 1.452 211 G HN 0.035 nan 8.290 nan 0.000 0.720 212 Q N -1.092 118.723 119.800 0.025 0.000 2.385 212 Q HA 0.586 4.926 4.340 -0.000 0.000 0.262 212 Q C 0.776 176.776 176.000 -0.001 0.000 1.050 212 Q CA 0.656 56.459 55.803 -0.000 0.000 0.903 212 Q CB 1.560 30.290 28.738 -0.015 0.000 1.325 212 Q HN 1.763 nan 8.270 nan 0.000 0.485 213 G N -0.372 108.418 108.800 -0.016 0.000 2.241 213 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.244 213 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.244 213 G C 0.823 175.725 174.900 0.004 0.000 0.998 213 G CA 0.684 45.779 45.100 -0.008 0.000 0.621 213 G HN 0.907 nan 8.290 nan 0.000 0.519 214 A N 0.803 123.614 122.820 -0.015 0.000 2.225 214 A HA 0.389 4.709 4.320 -0.000 0.000 0.215 214 A C 2.577 180.147 177.584 -0.023 0.000 1.164 214 A CA 1.988 54.008 52.037 -0.029 0.000 0.710 214 A CB -0.775 18.186 19.000 -0.065 0.000 0.780 214 A HN 1.637 nan 8.150 nan 0.000 0.473 215 G N -0.372 108.419 108.800 -0.015 0.000 2.443 215 G HA2 0.053 4.013 3.960 -0.000 0.000 0.219 215 G HA3 0.053 4.013 3.960 -0.000 0.000 0.219 215 G C 1.297 176.202 174.900 0.009 0.000 1.131 215 G CA 0.942 46.032 45.100 -0.018 0.000 0.775 215 G HN 0.668 nan 8.290 nan 0.000 0.547 216 G N -0.019 108.817 108.800 0.060 0.000 2.848 216 G HA2 0.189 4.149 3.960 -0.000 0.000 0.208 216 G HA3 0.189 4.149 3.960 -0.000 0.000 0.208 216 G C 0.634 175.555 174.900 0.035 0.000 1.152 216 G CA -0.378 44.782 45.100 0.100 0.000 0.789 216 G HN 0.389 nan 8.290 nan 0.000 0.531 217 L N 1.157 122.382 121.223 0.005 0.000 2.667 217 L HA 0.380 4.720 4.340 -0.000 0.000 0.278 217 L C 1.304 178.162 176.870 -0.021 0.000 1.217 217 L CA 1.497 56.330 54.840 -0.013 0.000 0.935 217 L CB 0.117 42.154 42.059 -0.037 0.000 1.193 217 L HN 0.362 nan 8.230 nan 0.000 0.493 218 G N 3.541 112.340 108.800 -0.002 0.000 2.436 218 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.204 218 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.204 218 G C 0.218 175.192 174.900 0.122 0.000 1.026 218 G CA -0.053 45.056 45.100 0.015 0.000 0.658 218 G HN 0.660 nan 8.290 nan 0.000 0.499 219 L N 4.071 125.322 121.223 0.046 0.000 2.513 219 L HA 0.313 4.653 4.340 -0.000 0.000 0.272 219 L C -1.101 175.765 176.870 -0.007 0.000 1.187 219 L CA -1.051 53.768 54.840 -0.034 0.000 0.895 219 L CB 0.679 42.651 42.059 -0.146 0.000 1.147 219 L HN 0.212 nan 8.230 nan 0.000 0.483 220 P HA 0.127 nan 4.420 nan 0.000 0.279 220 P C 0.120 177.377 177.300 -0.072 0.000 1.239 220 P CA -0.372 62.714 63.100 -0.025 0.000 0.789 220 P CB 1.292 32.981 31.700 -0.017 0.000 0.933 221 G N 1.559 110.310 108.800 -0.082 0.000 3.126 221 G HA2 0.044 4.003 3.960 -0.000 0.000 0.224 221 G HA3 0.044 4.003 3.960 -0.000 0.000 0.224 221 G C 0.191 174.901 174.900 -0.318 0.000 1.142 221 G CA -0.162 44.847 45.100 -0.152 0.000 0.759 221 G HN 0.648 nan 8.290 nan 0.000 0.550 222 D N -1.034 119.219 120.400 -0.245 0.000 2.371 222 D HA 0.230 4.870 4.640 -0.000 0.000 0.242 222 D C 0.049 176.123 176.300 -0.377 0.000 1.218 222 D CA -0.650 53.181 54.000 -0.281 0.000 0.945 222 D CB 0.482 41.238 40.800 -0.073 0.000 1.137 222 D HN -0.046 nan 8.370 nan 0.000 0.464 223 F N -0.838 119.144 119.950 0.054 0.000 2.660 223 F HA 0.176 4.703 4.527 -0.000 0.000 0.297 223 F C 0.977 176.813 175.800 0.059 0.000 1.132 223 F CA -0.469 57.564 58.000 0.056 0.000 1.372 223 F CB -0.648 38.384 39.000 0.053 0.000 1.003 223 F HN 0.342 nan 8.300 nan 0.000 0.524 224 T N -2.369 112.284 114.554 0.164 0.000 2.856 224 T HA 0.098 4.448 4.350 -0.000 0.000 0.306 224 T C -1.578 173.223 174.700 0.168 0.000 1.062 224 T CA -1.421 60.765 62.100 0.143 0.000 1.083 224 T CB 1.266 70.193 68.868 0.098 0.000 0.984 224 T HN -0.123 nan 8.240 nan 0.000 0.542 225 P HA -0.123 nan 4.420 nan 0.000 0.215 225 P C 2.016 179.508 177.300 0.320 0.000 1.153 225 P CA 1.568 64.805 63.100 0.229 0.000 0.853 225 P CB -0.214 31.623 31.700 0.229 0.000 0.788 226 S N -0.074 115.819 115.700 0.320 0.000 2.356 226 S HA -0.154 4.316 4.470 -0.000 0.000 0.223 226 S C 2.175 176.938 174.600 0.271 0.000 1.032 226 S CA 1.316 59.760 58.200 0.406 0.000 1.005 226 S CB -1.637 61.737 63.200 0.289 0.000 0.867 226 S HN 0.134 nan 8.310 nan 0.000 0.449 227 A N 2.756 125.665 122.820 0.148 0.000 1.877 227 A HA -0.079 4.241 4.320 -0.000 0.000 0.216 227 A C 2.405 180.020 177.584 0.051 0.000 1.186 227 A CA 1.472 53.534 52.037 0.042 0.000 0.620 227 A CB -0.691 18.311 19.000 0.002 0.000 0.822 227 A HN 0.552 nan 8.150 nan 0.000 0.443 228 R N -2.065 118.503 120.500 0.114 0.000 2.105 228 R HA -0.146 4.194 4.340 -0.000 0.000 0.239 228 R C 1.978 178.325 176.300 0.080 0.000 1.135 228 R CA 1.540 57.705 56.100 0.108 0.000 0.967 228 R CB -0.545 29.849 30.300 0.157 0.000 0.861 228 R HN 0.577 nan 8.270 nan 0.000 0.442 229 F N 1.325 121.279 119.950 0.007 0.000 2.069 229 F HA -0.248 4.279 4.527 -0.000 0.000 0.298 229 F C 1.986 177.760 175.800 -0.044 0.000 1.113 229 F CA 1.391 59.366 58.000 -0.042 0.000 1.214 229 F CB -0.227 38.745 39.000 -0.046 0.000 0.978 229 F HN -0.115 nan 8.300 nan 0.000 0.474 230 L N 0.472 121.828 121.223 0.222 0.000 2.012 230 L HA -0.227 4.112 4.340 -0.000 0.000 0.210 230 L C 2.551 179.377 176.870 -0.075 0.000 1.073 230 L CA 1.736 56.615 54.840 0.065 0.000 0.748 230 L CB -1.383 40.542 42.059 -0.223 0.000 0.891 230 L HN 0.115 nan 8.230 nan 0.000 0.431 231 R N -1.369 119.029 120.500 -0.169 0.000 2.073 231 R HA -0.131 4.209 4.340 -0.000 0.000 0.234 231 R C 2.218 178.387 176.300 -0.217 0.000 1.134 231 R CA 1.372 57.285 56.100 -0.312 0.000 0.952 231 R CB -0.336 29.879 30.300 -0.142 0.000 0.850 231 R HN 0.195 nan 8.270 nan 0.000 0.433 232 V N 0.577 120.419 119.914 -0.121 0.000 2.358 232 V HA -0.233 3.886 4.120 -0.000 0.000 0.246 232 V C 2.319 178.320 176.094 -0.154 0.000 1.047 232 V CA 1.948 64.188 62.300 -0.100 0.000 1.035 232 V CB -0.628 31.086 31.823 -0.182 0.000 0.658 232 V HN 0.450 nan 8.190 nan 0.000 0.452 233 A N -0.996 121.666 122.820 -0.265 0.000 1.855 233 A HA -0.208 4.112 4.320 -0.000 0.000 0.215 233 A C 2.086 179.493 177.584 -0.295 0.000 1.191 233 A CA 1.826 53.686 52.037 -0.295 0.000 0.613 233 A CB -0.854 17.963 19.000 -0.305 0.000 0.829 233 A HN 0.524 nan 8.150 nan 0.000 0.442 234 Y N -1.503 118.681 120.300 -0.193 0.000 2.165 234 Y HA -0.267 4.283 4.550 -0.000 0.000 0.286 234 Y C 2.335 178.344 175.900 0.182 0.000 1.155 234 Y CA 1.711 59.726 58.100 -0.142 0.000 1.164 234 Y CB -0.444 37.781 38.460 -0.391 0.000 0.978 234 Y HN 0.510 nan 8.280 nan 0.000 0.513 235 W N 0.111 121.513 121.300 0.169 0.000 2.467 235 W HA -0.098 4.562 4.660 -0.000 0.000 0.275 235 W C 2.450 178.989 176.519 0.033 0.000 1.239 235 W CA 0.389 57.809 57.345 0.125 0.000 1.266 235 W CB -0.054 29.462 29.460 0.094 0.000 1.112 235 W HN -0.057 nan 8.180 nan 0.000 0.576 236 K N 1.967 122.468 120.400 0.169 0.000 2.097 236 K HA -0.205 4.115 4.320 -0.000 0.000 0.205 236 K C 2.007 178.589 176.600 -0.030 0.000 1.050 236 K CA 1.367 57.674 56.287 0.033 0.000 0.938 236 K CB -0.270 32.197 32.500 -0.054 0.000 0.718 236 K HN 0.012 nan 8.250 nan 0.000 0.442 237 K N -0.564 119.756 120.400 -0.133 0.000 2.057 237 K HA -0.167 4.153 4.320 -0.000 0.000 0.207 237 K C 1.422 177.830 176.600 -0.319 0.000 1.049 237 K CA 1.588 57.665 56.287 -0.350 0.000 0.931 237 K CB -0.049 32.014 32.500 -0.728 0.000 0.714 237 K HN 0.201 nan 8.250 nan 0.000 0.440 238 Y N 0.397 120.800 120.300 0.170 0.000 2.507 238 Y HA 0.061 4.611 4.550 -0.000 0.000 0.263 238 Y C 0.900 176.847 175.900 0.078 0.000 1.093 238 Y CA 0.347 58.538 58.100 0.153 0.000 1.285 238 Y CB -0.045 38.568 38.460 0.255 0.000 1.115 238 Y HN 0.022 nan 8.280 nan 0.000 0.533 239 T N -0.288 114.375 114.554 0.182 0.000 2.900 239 T HA 0.096 4.446 4.350 -0.000 0.000 0.307 239 T C 0.121 174.850 174.700 0.049 0.000 1.065 239 T CA -0.723 61.420 62.100 0.071 0.000 1.105 239 T CB 0.794 69.684 68.868 0.036 0.000 0.979 239 T HN 0.209 nan 8.240 nan 0.000 0.544 240 E N 1.632 121.845 120.200 0.021 0.000 2.437 240 E HA 0.035 4.385 4.350 -0.000 0.000 0.263 240 E C 0.335 176.938 176.600 0.004 0.000 1.030 240 E CA -0.176 56.232 56.400 0.013 0.000 0.934 240 E CB 0.476 30.175 29.700 -0.002 0.000 0.943 240 E HN 0.465 nan 8.360 nan 0.000 0.444 241 K N 1.163 121.563 120.400 0.001 0.000 2.489 241 K HA 0.046 4.366 4.320 -0.000 0.000 0.278 241 K C -0.356 176.234 176.600 -0.016 0.000 1.000 241 K CA -0.067 56.215 56.287 -0.009 0.000 1.012 241 K CB 0.723 33.219 32.500 -0.007 0.000 0.903 241 K HN 0.539 nan 8.250 nan 0.000 0.485 242 A N 3.857 126.662 122.820 -0.025 0.000 2.450 242 A HA 0.067 4.387 4.320 -0.000 0.000 0.255 242 A C 0.817 178.382 177.584 -0.031 0.000 1.096 242 A CA 0.035 52.050 52.037 -0.036 0.000 0.778 242 A CB 0.308 19.274 19.000 -0.056 0.000 1.031 242 A HN 0.787 nan 8.150 nan 0.000 0.494 243 K N 0.776 121.158 120.400 -0.030 0.000 2.305 243 K HA -0.012 4.308 4.320 -0.000 0.000 0.199 243 K C 0.141 176.726 176.600 -0.025 0.000 1.047 243 K CA 1.245 57.518 56.287 -0.023 0.000 0.976 243 K CB 0.020 32.509 32.500 -0.019 0.000 0.765 243 K HN 0.968 nan 8.250 nan 0.000 0.474 244 N N -2.245 116.434 118.700 -0.036 0.000 3.243 244 N HA -0.029 4.711 4.740 -0.000 0.000 0.280 244 N C 0.115 175.591 175.510 -0.056 0.000 1.545 244 N CA -0.819 52.210 53.050 -0.036 0.000 0.854 244 N CB 0.548 39.017 38.487 -0.030 0.000 1.612 244 N HN -0.156 nan 8.380 nan 0.000 0.577 245 E N -0.623 119.546 120.200 -0.051 0.000 2.077 245 E HA -0.167 4.183 4.350 -0.000 0.000 0.193 245 E C 0.605 177.109 176.600 -0.160 0.000 0.989 245 E CA 1.959 58.313 56.400 -0.077 0.000 0.800 245 E CB -0.233 29.459 29.700 -0.015 0.000 0.746 245 E HN 0.654 nan 8.360 nan 0.000 0.452 246 T N 1.038 115.511 114.554 -0.136 0.000 2.737 246 T HA -0.133 4.217 4.350 -0.000 0.000 0.265 246 T C 1.543 176.122 174.700 -0.202 0.000 1.038 246 T CA 1.399 63.383 62.100 -0.194 0.000 1.144 246 T CB -0.209 68.590 68.868 -0.116 0.000 0.866 246 T HN 0.285 nan 8.240 nan 0.000 0.434 247 E N 0.594 120.714 120.200 -0.133 0.000 2.118 247 E HA -0.108 4.242 4.350 -0.000 0.000 0.195 247 E C 2.553 179.066 176.600 -0.146 0.000 0.992 247 E CA 0.986 57.320 56.400 -0.110 0.000 0.804 247 E CB -0.428 29.232 29.700 -0.067 0.000 0.741 247 E HN 0.553 nan 8.360 nan 0.000 0.458 248 G N 1.253 109.953 108.800 -0.165 0.000 2.446 248 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.217 248 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.217 248 G C 1.776 176.490 174.900 -0.310 0.000 1.168 248 G CA 1.077 46.065 45.100 -0.187 0.000 0.771 248 G HN 0.140 nan 8.290 nan 0.000 0.551 249 V N 1.317 120.949 119.914 -0.469 0.000 2.295 249 V HA -0.191 3.929 4.120 -0.000 0.000 0.246 249 V C 3.287 178.961 176.094 -0.699 0.000 1.049 249 V CA 2.519 64.359 62.300 -0.767 0.000 1.024 249 V CB -1.051 30.124 31.823 -1.080 0.000 0.648 249 V HN 0.651 nan 8.190 nan 0.000 0.447 250 T N -1.512 112.785 114.554 -0.429 0.000 2.857 250 T HA -0.193 4.157 4.350 -0.000 0.000 0.266 250 T C 1.636 176.231 174.700 -0.173 0.000 1.048 250 T CA 2.007 63.931 62.100 -0.292 0.000 1.139 250 T CB -0.717 68.036 68.868 -0.191 0.000 0.874 250 T HN 0.584 nan 8.240 nan 0.000 0.455 251 N N 0.533 119.174 118.700 -0.098 0.000 2.142 251 N HA 0.046 4.786 4.740 -0.000 0.000 0.186 251 N C 1.958 177.467 175.510 -0.002 0.000 1.023 251 N CA 1.143 54.201 53.050 0.013 0.000 0.852 251 N CB -0.245 38.230 38.487 -0.021 0.000 0.998 251 N HN 0.335 nan 8.380 nan 0.000 0.424 252 L N 0.128 121.280 121.223 -0.119 0.000 2.017 252 L HA -0.164 4.175 4.340 -0.000 0.000 0.208 252 L C 1.840 178.753 176.870 0.072 0.000 1.073 252 L CA 1.053 55.836 54.840 -0.095 0.000 0.745 252 L CB -0.335 41.580 42.059 -0.239 0.000 0.894 252 L HN 0.176 nan 8.230 nan 0.000 0.432 253 F N -1.032 118.835 119.950 -0.140 0.000 2.365 253 F HA -0.141 4.386 4.527 -0.000 0.000 0.300 253 F C 2.639 178.364 175.800 -0.124 0.000 1.090 253 F CA 0.753 58.659 58.000 -0.156 0.000 1.408 253 F CB -0.932 37.935 39.000 -0.221 0.000 1.060 253 F HN 0.175 nan 8.300 nan 0.000 0.534 254 H N -0.336 118.807 119.070 0.121 0.000 2.343 254 H HA 0.023 4.579 4.556 -0.000 0.000 0.303 254 H C 2.525 177.885 175.328 0.055 0.000 1.068 254 H CA 1.339 57.418 56.048 0.051 0.000 1.359 254 H CB -0.482 29.282 29.762 0.004 0.000 1.402 254 H HN 0.178 nan 8.280 nan 0.000 0.515 255 I N 0.653 121.344 120.570 0.202 0.000 2.163 255 I HA -0.281 3.888 4.170 -0.000 0.000 0.243 255 I C 2.247 178.467 176.117 0.172 0.000 1.085 255 I CA 1.138 62.546 61.300 0.181 0.000 1.347 255 I CB -0.300 37.783 38.000 0.138 0.000 1.044 255 I HN 0.107 nan 8.210 nan 0.000 0.408 256 L N 0.499 121.798 121.223 0.127 0.000 2.456 256 L HA -0.114 4.226 4.340 -0.000 0.000 0.224 256 L C 2.559 179.483 176.870 0.090 0.000 1.148 256 L CA 0.971 55.864 54.840 0.088 0.000 0.825 256 L CB -0.547 41.542 42.059 0.050 0.000 0.937 256 L HN 0.387 nan 8.230 nan 0.000 0.450 257 S N -1.369 114.397 115.700 0.109 0.000 2.481 257 S HA -0.117 4.352 4.470 -0.000 0.000 0.231 257 S C 2.038 176.730 174.600 0.154 0.000 0.996 257 S CA 0.754 59.012 58.200 0.097 0.000 0.942 257 S CB -0.265 62.997 63.200 0.103 0.000 0.768 257 S HN 0.504 nan 8.310 nan 0.000 0.520 258 S N 1.224 117.043 115.700 0.198 0.000 2.561 258 S HA 0.075 4.545 4.470 -0.000 0.000 0.225 258 S C 1.145 175.912 174.600 0.278 0.000 0.977 258 S CA 0.327 58.677 58.200 0.251 0.000 0.926 258 S CB -0.369 63.055 63.200 0.374 0.000 0.769 258 S HN 1.025 nan 8.310 nan 0.000 0.533 259 V N -0.928 119.144 119.914 0.265 0.000 2.991 259 V HA 0.481 4.601 4.120 -0.000 0.000 0.355 259 V C -0.323 175.914 176.094 0.237 0.000 1.384 259 V CA -0.743 61.761 62.300 0.341 0.000 1.171 259 V CB -1.185 30.764 31.823 0.210 0.000 1.190 259 V HN 0.311 nan 8.190 nan 0.000 0.540 260 N N 1.822 120.632 118.700 0.183 0.000 2.420 260 N HA 0.468 5.208 4.740 -0.000 0.000 0.249 260 N C -0.435 174.987 175.510 -0.148 0.000 1.033 260 N CA -0.413 52.644 53.050 0.011 0.000 0.944 260 N CB 0.648 39.142 38.487 0.012 0.000 1.113 260 N HN 0.557 nan 8.380 nan 0.000 0.502 261 I N 4.779 125.147 120.570 -0.337 0.000 2.337 261 I HA 0.300 4.470 4.170 -0.000 0.000 0.291 261 I C -1.962 174.097 176.117 -0.097 0.000 1.046 261 I CA -2.120 58.845 61.300 -0.558 0.000 1.324 261 I CB 0.976 38.611 38.000 -0.610 0.000 1.409 261 I HN 0.378 nan 8.210 nan 0.000 0.494 262 P HA 0.123 nan 4.420 nan 0.000 0.271 262 P C -0.754 176.608 177.300 0.103 0.000 1.216 262 P CA -0.535 62.650 63.100 0.141 0.000 0.776 262 P CB 0.460 32.214 31.700 0.090 0.000 0.881 263 K N 1.896 122.351 120.400 0.091 0.000 2.511 263 K HA 0.206 4.526 4.320 -0.000 0.000 0.280 263 K C 1.419 177.983 176.600 -0.059 0.000 1.008 263 K CA 1.479 57.674 56.287 -0.153 0.000 1.050 263 K CB -0.594 31.636 32.500 -0.450 0.000 0.889 263 K HN 0.837 nan 8.250 nan 0.000 0.484 264 G N 0.987 109.758 108.800 -0.050 0.000 2.234 264 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.235 264 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.235 264 G C 0.723 175.631 174.900 0.014 0.000 0.997 264 G CA 0.258 45.346 45.100 -0.019 0.000 0.623 264 G HN 0.615 nan 8.290 nan 0.000 0.514 265 V N -0.844 119.087 119.914 0.028 0.000 3.129 265 V HA 0.584 4.704 4.120 -0.000 0.000 0.259 265 V C 0.835 176.975 176.094 0.077 0.000 1.116 265 V CA 1.164 63.507 62.300 0.071 0.000 1.127 265 V CB 0.432 32.331 31.823 0.127 0.000 0.742 265 V HN 0.653 nan 8.190 nan 0.000 0.474 266 V N 2.360 122.294 119.914 0.034 0.000 2.483 266 V HA 0.532 4.652 4.120 -0.000 0.000 0.297 266 V C -0.477 175.625 176.094 0.013 0.000 1.027 266 V CA -0.522 61.802 62.300 0.040 0.000 0.855 266 V CB 1.620 33.461 31.823 0.030 0.000 0.995 266 V HN 0.336 nan 8.190 nan 0.000 0.424 267 L N 4.114 125.345 121.223 0.013 0.000 2.346 267 L HA 0.654 4.994 4.340 -0.000 0.000 0.274 267 L C 0.820 177.683 176.870 -0.012 0.000 1.007 267 L CA -0.535 54.302 54.840 -0.006 0.000 0.818 267 L CB 2.488 44.545 42.059 -0.004 0.000 1.284 267 L HN 0.778 nan 8.230 nan 0.000 0.424 268 T N -2.489 112.047 114.554 -0.031 0.000 2.753 268 T HA 0.127 4.477 4.350 -0.000 0.000 0.309 268 T C 0.977 175.662 174.700 -0.024 0.000 1.043 268 T CA -0.533 61.546 62.100 -0.035 0.000 0.964 268 T CB 0.547 69.378 68.868 -0.062 0.000 1.206 268 T HN 0.581 nan 8.240 nan 0.000 0.528 269 N N 0.220 118.906 118.700 -0.024 0.000 2.270 269 N HA -0.111 4.629 4.740 -0.000 0.000 0.181 269 N C 1.753 177.250 175.510 -0.022 0.000 1.016 269 N CA 0.915 53.953 53.050 -0.020 0.000 0.870 269 N CB -0.194 38.280 38.487 -0.022 0.000 0.979 269 N HN 0.677 nan 8.380 nan 0.000 0.431 270 E N 0.230 120.413 120.200 -0.028 0.000 2.265 270 E HA -0.066 4.284 4.350 -0.000 0.000 0.196 270 E C 0.987 177.571 176.600 -0.027 0.000 0.996 270 E CA 0.852 57.235 56.400 -0.029 0.000 0.832 270 E CB -0.199 29.478 29.700 -0.038 0.000 0.756 270 E HN 0.493 nan 8.360 nan 0.000 0.491 271 G N 0.390 109.174 108.800 -0.027 0.000 2.157 271 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.248 271 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.248 271 G C 0.076 174.958 174.900 -0.030 0.000 0.979 271 G CA 0.306 45.392 45.100 -0.023 0.000 0.650 271 G HN 0.167 nan 8.290 nan 0.000 0.529 272 K N 1.220 121.594 120.400 -0.043 0.000 2.270 272 K HA 0.535 4.855 4.320 -0.000 0.000 0.276 272 K C 0.837 177.408 176.600 -0.049 0.000 1.023 272 K CA 0.591 56.845 56.287 -0.054 0.000 0.955 272 K CB 0.942 33.389 32.500 -0.088 0.000 0.975 272 K HN 0.231 nan 8.250 nan 0.000 0.471 273 T N 1.042 115.578 114.554 -0.030 0.000 2.780 273 T HA 0.123 4.472 4.350 -0.000 0.000 0.294 273 T C -0.539 174.185 174.700 0.041 0.000 0.949 273 T CA -0.739 61.360 62.100 -0.001 0.000 1.074 273 T CB 0.486 69.343 68.868 -0.018 0.000 0.910 273 T HN 0.456 nan 8.240 nan 0.000 0.501 274 D N 4.082 124.482 120.400 0.000 0.000 2.347 274 D HA 0.411 5.051 4.640 -0.000 0.000 0.235 274 D C -0.774 175.537 176.300 0.017 0.000 1.149 274 D CA -0.229 53.741 54.000 -0.049 0.000 0.850 274 D CB 0.131 40.880 40.800 -0.086 0.000 1.061 274 D HN 0.637 nan 8.370 nan 0.000 0.487 275 Y N -0.464 119.757 120.300 -0.131 0.000 2.609 275 Y HA 0.535 5.085 4.550 -0.000 0.000 0.342 275 Y C -0.531 175.329 175.900 -0.067 0.000 1.058 275 Y CA -1.340 56.686 58.100 -0.124 0.000 1.055 275 Y CB 0.673 39.027 38.460 -0.177 0.000 1.292 275 Y HN -0.021 nan 8.280 nan 0.000 0.476 276 T N 3.691 118.257 114.554 0.020 0.000 2.840 276 T HA 0.211 4.561 4.350 -0.000 0.000 0.276 276 T C 1.354 176.109 174.700 0.092 0.000 0.912 276 T CA 0.253 62.338 62.100 -0.025 0.000 1.116 276 T CB -0.578 68.299 68.868 0.014 0.000 0.895 276 T HN 0.664 nan 8.240 nan 0.000 0.570 277 I N 2.462 122.925 120.570 -0.179 0.000 2.202 277 I HA -0.013 4.157 4.170 -0.000 0.000 0.242 277 I C 0.722 176.944 176.117 0.176 0.000 1.091 277 I CA 1.078 62.392 61.300 0.023 0.000 1.368 277 I CB -0.040 37.976 38.000 0.026 0.000 1.058 277 I HN 0.681 nan 8.210 nan 0.000 0.410 278 Y N -1.578 118.713 120.300 -0.014 0.000 2.705 278 Y HA 0.645 5.195 4.550 -0.000 0.000 0.332 278 Y C -1.135 174.729 175.900 -0.060 0.000 1.221 278 Y CA -1.455 56.601 58.100 -0.074 0.000 1.059 278 Y CB 1.025 39.418 38.460 -0.111 0.000 1.298 278 Y HN -0.329 nan 8.280 nan 0.000 0.459 279 T N 2.191 116.807 114.554 0.103 0.000 2.991 279 T HA 0.627 4.976 4.350 -0.000 0.000 0.303 279 T C -1.213 173.583 174.700 0.160 0.000 1.015 279 T CA -0.703 61.342 62.100 -0.092 0.000 1.007 279 T CB 1.135 69.712 68.868 -0.486 0.000 1.034 279 T HN 0.951 nan 8.240 nan 0.000 0.446 280 S N 1.342 117.245 115.700 0.339 0.000 2.599 280 S HA 0.964 5.434 4.470 -0.000 0.000 0.287 280 S C -0.898 173.874 174.600 0.288 0.000 1.105 280 S CA -1.036 57.404 58.200 0.400 0.000 0.899 280 S CB 2.158 65.590 63.200 0.388 0.000 1.100 280 S HN 1.106 nan 8.310 nan 0.000 0.482 281 A N 1.417 124.289 122.820 0.086 0.000 2.475 281 A HA 0.879 5.199 4.320 -0.000 0.000 0.301 281 A C -1.096 176.485 177.584 -0.005 0.000 1.059 281 A CA -0.827 51.172 52.037 -0.064 0.000 0.710 281 A CB 1.484 20.261 19.000 -0.371 0.000 1.288 281 A HN 0.836 nan 8.150 nan 0.000 0.408 282 M N 0.818 120.482 119.600 0.106 0.000 2.501 282 M HA 0.483 4.962 4.480 -0.000 0.000 0.293 282 M C -1.080 175.340 176.300 0.199 0.000 1.192 282 M CA -0.191 55.231 55.300 0.203 0.000 0.886 282 M CB 2.408 35.192 32.600 0.306 0.000 1.710 282 M HN 0.771 nan 8.290 nan 0.000 0.457 283 C N 2.017 121.438 119.300 0.202 0.000 2.319 283 C HA 0.814 5.274 4.460 -0.000 0.000 0.323 283 C C 1.382 176.441 174.990 0.117 0.000 1.277 283 C CA -0.138 58.969 59.018 0.147 0.000 1.517 283 C CB 0.308 28.141 27.740 0.155 0.000 2.206 283 C HN 1.050 nan 8.230 nan 0.000 0.486 284 A N 4.023 126.899 122.820 0.093 0.000 1.902 284 A HA -0.128 4.192 4.320 -0.000 0.000 0.217 284 A C 2.047 179.659 177.584 0.047 0.000 1.181 284 A CA 1.609 53.687 52.037 0.067 0.000 0.623 284 A CB -0.261 18.769 19.000 0.051 0.000 0.818 284 A HN 0.942 nan 8.150 nan 0.000 0.443 285 Q N 0.315 120.140 119.800 0.042 0.000 2.187 285 Q HA -0.075 4.264 4.340 -0.000 0.000 0.199 285 Q C 2.121 178.141 176.000 0.034 0.000 0.957 285 Q CA 1.739 57.560 55.803 0.029 0.000 0.857 285 Q CB -0.866 27.886 28.738 0.023 0.000 0.929 285 Q HN 0.761 nan 8.270 nan 0.000 0.453 286 S N 0.281 116.010 115.700 0.048 0.000 2.503 286 S HA 0.107 4.576 4.470 -0.000 0.000 0.217 286 S C 0.406 175.030 174.600 0.040 0.000 0.999 286 S CA 0.123 58.350 58.200 0.044 0.000 0.914 286 S CB 0.119 63.354 63.200 0.059 0.000 0.782 286 S HN 0.243 nan 8.310 nan 0.000 0.520 287 K N 0.791 121.225 120.400 0.056 0.000 3.129 287 K HA -0.154 4.166 4.320 -0.000 0.000 0.273 287 K C -0.951 175.677 176.600 0.046 0.000 1.123 287 K CA 0.829 57.153 56.287 0.063 0.000 0.800 287 K CB -2.635 29.895 32.500 0.050 0.000 1.238 287 K HN 0.684 nan 8.250 nan 0.000 0.492 288 N N -0.023 118.688 118.700 0.020 0.000 2.509 288 N HA 0.389 5.129 4.740 -0.000 0.000 0.287 288 N C -0.963 174.468 175.510 -0.132 0.000 1.121 288 N CA -0.718 52.257 53.050 -0.124 0.000 0.977 288 N CB 0.613 38.941 38.487 -0.264 0.000 1.167 288 N HN 0.159 nan 8.380 nan 0.000 0.476 289 Y N 2.228 122.325 120.300 -0.339 0.000 2.341 289 Y HA 0.374 4.924 4.550 -0.000 0.000 0.338 289 Y C -1.412 174.316 175.900 -0.286 0.000 0.965 289 Y CA -0.679 57.318 58.100 -0.172 0.000 1.108 289 Y CB 0.528 38.965 38.460 -0.038 0.000 1.180 289 Y HN 0.465 nan 8.280 nan 0.000 0.458 290 Y N 6.700 126.846 120.300 -0.256 0.000 2.429 290 Y HA 0.607 5.157 4.550 -0.000 0.000 0.342 290 Y C -0.815 175.136 175.900 0.085 0.000 1.004 290 Y CA -1.200 56.867 58.100 -0.055 0.000 1.075 290 Y CB 1.491 39.880 38.460 -0.119 0.000 1.214 290 Y HN 0.508 nan 8.280 nan 0.000 0.455 291 F N 0.050 120.112 119.950 0.187 0.000 2.678 291 F HA 0.808 5.335 4.527 -0.000 0.000 0.308 291 F C -1.954 173.887 175.800 0.067 0.000 1.118 291 F CA -1.641 56.456 58.000 0.161 0.000 0.959 291 F CB 1.638 40.715 39.000 0.129 0.000 1.305 291 F HN 0.427 nan 8.300 nan 0.000 0.443 292 K N 2.840 123.188 120.400 -0.087 0.000 2.435 292 K HA 0.888 5.208 4.320 -0.000 0.000 0.251 292 K C -1.823 174.709 176.600 -0.113 0.000 0.954 292 K CA -1.031 55.099 56.287 -0.262 0.000 0.820 292 K CB 2.892 35.198 32.500 -0.323 0.000 1.292 292 K HN 0.784 nan 8.250 nan 0.000 0.436 293 L N -1.203 119.924 121.223 -0.161 0.000 2.279 293 L HA 0.457 4.797 4.340 -0.000 0.000 0.262 293 L C 1.176 178.018 176.870 -0.047 0.000 1.019 293 L CA -1.097 53.668 54.840 -0.125 0.000 0.823 293 L CB 0.067 41.932 42.059 -0.323 0.000 1.358 293 L HN 0.642 nan 8.230 nan 0.000 0.432 294 Y N 0.439 120.719 120.300 -0.035 0.000 2.062 294 Y HA -0.312 4.238 4.550 -0.000 0.000 0.276 294 Y C 1.703 177.601 175.900 -0.004 0.000 1.189 294 Y CA 2.423 60.540 58.100 0.029 0.000 1.130 294 Y CB -0.019 38.542 38.460 0.168 0.000 0.959 294 Y HN 0.691 nan 8.280 nan 0.000 0.499 295 D N -0.305 120.190 120.400 0.160 0.000 2.328 295 D HA 0.006 4.646 4.640 -0.000 0.000 0.226 295 D C -0.289 176.008 176.300 -0.005 0.000 1.066 295 D CA 0.421 54.472 54.000 0.086 0.000 0.861 295 D CB -0.479 40.422 40.800 0.168 0.000 0.912 295 D HN 0.431 nan 8.370 nan 0.000 0.521 296 N N 0.128 118.794 118.700 -0.058 0.000 2.549 296 N HA 0.001 4.741 4.740 -0.000 0.000 0.290 296 N C 0.534 175.965 175.510 -0.133 0.000 1.122 296 N CA -0.113 52.888 53.050 -0.082 0.000 0.885 296 N CB 1.176 39.624 38.487 -0.064 0.000 1.455 296 N HN -0.226 nan 8.380 nan 0.000 0.521 297 S N 2.332 117.956 115.700 -0.128 0.000 2.603 297 S HA 0.043 4.513 4.470 -0.000 0.000 0.220 297 S C 0.864 175.386 174.600 -0.130 0.000 0.967 297 S CA -0.132 57.981 58.200 -0.146 0.000 0.920 297 S CB 0.033 63.153 63.200 -0.133 0.000 0.773 297 S HN 0.553 nan 8.310 nan 0.000 0.529 298 R N 1.497 121.926 120.500 -0.119 0.000 2.370 298 R HA 0.310 4.650 4.340 -0.000 0.000 0.309 298 R C -0.573 175.633 176.300 -0.157 0.000 1.059 298 R CA -0.259 55.776 56.100 -0.108 0.000 0.981 298 R CB 0.153 30.400 30.300 -0.087 0.000 0.972 298 R HN 0.389 nan 8.270 nan 0.000 0.437 299 I N 2.664 123.174 120.570 -0.099 0.000 2.588 299 I HA 0.004 4.174 4.170 -0.000 0.000 0.283 299 I C 0.373 176.403 176.117 -0.146 0.000 1.119 299 I CA 0.546 61.797 61.300 -0.082 0.000 1.419 299 I CB 1.433 39.480 38.000 0.080 0.000 1.394 299 I HN 0.506 nan 8.210 nan 0.000 0.562 300 S N 4.265 119.780 115.700 -0.310 0.000 2.503 300 S HA 0.792 5.262 4.470 -0.000 0.000 0.301 300 S C -0.494 174.052 174.600 -0.091 0.000 1.087 300 S CA -0.616 57.416 58.200 -0.280 0.000 1.042 300 S CB 1.862 64.731 63.200 -0.551 0.000 1.043 300 S HN 0.705 nan 8.310 nan 0.000 0.489 301 A N 2.530 125.316 122.820 -0.057 0.000 2.365 301 A HA 0.843 5.163 4.320 -0.000 0.000 0.318 301 A C -1.099 176.374 177.584 -0.185 0.000 1.091 301 A CA -0.597 51.352 52.037 -0.148 0.000 0.763 301 A CB 1.114 19.992 19.000 -0.204 0.000 1.248 301 A HN 0.604 nan 8.150 nan 0.000 0.442 302 V N 1.438 121.216 119.914 -0.227 0.000 2.604 302 V HA 0.625 4.745 4.120 -0.000 0.000 0.305 302 V C 0.258 176.218 176.094 -0.224 0.000 1.043 302 V CA -0.450 61.639 62.300 -0.352 0.000 0.888 302 V CB 2.013 33.492 31.823 -0.573 0.000 0.995 302 V HN 0.993 nan 8.190 nan 0.000 0.429 303 S N 4.092 119.690 115.700 -0.170 0.000 2.429 303 S HA 0.370 4.840 4.470 -0.000 0.000 0.302 303 S C 0.581 175.161 174.600 -0.034 0.000 1.115 303 S CA -0.544 57.604 58.200 -0.088 0.000 1.095 303 S CB 1.213 64.379 63.200 -0.057 0.000 0.987 303 S HN 0.663 nan 8.310 nan 0.000 0.474 304 L N 5.700 126.920 121.223 -0.006 0.000 2.005 304 L HA 0.078 4.418 4.340 -0.000 0.000 0.207 304 L C 1.963 178.848 176.870 0.024 0.000 1.072 304 L CA 1.960 56.812 54.840 0.019 0.000 0.744 304 L CB -0.676 41.405 42.059 0.037 0.000 0.895 304 L HN 0.704 nan 8.230 nan 0.000 0.433 305 M N -0.163 119.450 119.600 0.022 0.000 2.530 305 M HA -0.043 4.437 4.480 -0.000 0.000 0.261 305 M C 2.166 178.479 176.300 0.022 0.000 1.067 305 M CA 1.208 56.522 55.300 0.024 0.000 1.071 305 M CB -1.978 30.634 32.600 0.021 0.000 1.405 305 M HN 0.453 nan 8.290 nan 0.000 0.478 306 A N -0.707 122.127 122.820 0.022 0.000 2.167 306 A HA -0.002 4.318 4.320 -0.000 0.000 0.214 306 A C 1.088 178.695 177.584 0.038 0.000 1.151 306 A CA 0.654 52.707 52.037 0.027 0.000 0.735 306 A CB -0.075 18.940 19.000 0.024 0.000 0.802 306 A HN 0.323 nan 8.150 nan 0.000 0.467 307 E N -0.067 120.158 120.200 0.042 0.000 2.254 307 E HA 0.184 4.534 4.350 -0.000 0.000 0.258 307 E C -0.833 175.780 176.600 0.022 0.000 1.033 307 E CA -0.890 55.534 56.400 0.039 0.000 0.893 307 E CB 0.331 30.061 29.700 0.049 0.000 1.204 307 E HN 0.256 nan 8.360 nan 0.000 0.425 308 N N 1.086 119.794 118.700 0.012 0.000 2.401 308 N HA 0.042 4.782 4.740 -0.000 0.000 0.255 308 N C 0.455 175.967 175.510 0.003 0.000 1.110 308 N CA 0.045 53.100 53.050 0.008 0.000 0.949 308 N CB 0.158 38.648 38.487 0.004 0.000 1.110 308 N HN 0.377 nan 8.380 nan 0.000 0.490 309 L N 2.228 123.457 121.223 0.011 0.000 2.622 309 L HA 0.063 4.403 4.340 -0.000 0.000 0.233 309 L C 0.365 177.242 176.870 0.013 0.000 1.156 309 L CA 0.517 55.363 54.840 0.010 0.000 0.866 309 L CB -0.366 41.713 42.059 0.033 0.000 0.980 309 L HN 0.548 nan 8.230 nan 0.000 0.448 310 N N -1.141 117.567 118.700 0.013 0.000 2.214 310 N HA 0.044 4.784 4.740 -0.000 0.000 0.214 310 N C 0.112 175.629 175.510 0.012 0.000 1.132 310 N CA -0.206 52.852 53.050 0.014 0.000 0.856 310 N CB 0.555 39.049 38.487 0.012 0.000 1.020 310 N HN 0.092 nan 8.380 nan 0.000 0.509 311 S N 0.724 116.428 115.700 0.006 0.000 2.559 311 S HA -0.047 4.423 4.470 -0.000 0.000 0.282 311 S C 1.234 175.853 174.600 0.032 0.000 1.336 311 S CA -0.124 58.079 58.200 0.006 0.000 1.037 311 S CB 0.856 64.049 63.200 -0.012 0.000 0.853 311 S HN 0.264 nan 8.310 nan 0.000 0.523 312 Q N 0.517 120.336 119.800 0.032 0.000 2.212 312 Q HA 0.034 4.374 4.340 -0.000 0.000 0.199 312 Q C -0.201 175.881 176.000 0.137 0.000 0.950 312 Q CA 0.836 56.670 55.803 0.051 0.000 0.863 312 Q CB 0.022 28.766 28.738 0.010 0.000 0.944 312 Q HN 0.650 nan 8.270 nan 0.000 0.465 313 D N 0.388 120.841 120.400 0.089 0.000 2.326 313 D HA 0.253 4.893 4.640 -0.000 0.000 0.251 313 D C -0.284 176.001 176.300 -0.025 0.000 1.023 313 D CA -0.638 53.423 54.000 0.101 0.000 0.966 313 D CB 1.444 42.258 40.800 0.023 0.000 1.156 313 D HN -0.109 nan 8.370 nan 0.000 0.494 314 L N 1.024 122.173 121.223 -0.124 0.000 2.416 314 L HA 0.199 4.539 4.340 -0.000 0.000 0.272 314 L C 0.060 176.792 176.870 -0.230 0.000 1.161 314 L CA 0.226 54.882 54.840 -0.308 0.000 0.845 314 L CB 0.202 42.050 42.059 -0.353 0.000 1.119 314 L HN 0.234 nan 8.230 nan 0.000 0.464 315 I N 2.767 123.187 120.570 -0.250 0.000 2.328 315 I HA 0.284 4.454 4.170 -0.000 0.000 0.287 315 I C 0.275 176.156 176.117 -0.393 0.000 1.012 315 I CA -0.316 60.811 61.300 -0.288 0.000 1.195 315 I CB 1.212 39.085 38.000 -0.212 0.000 1.350 315 I HN 0.646 nan 8.210 nan 0.000 0.464 316 T N 2.788 117.048 114.554 -0.490 0.000 2.918 316 T HA 0.721 5.071 4.350 -0.000 0.000 0.286 316 T C -0.717 173.569 174.700 -0.689 0.000 1.026 316 T CA -0.555 61.281 62.100 -0.440 0.000 1.031 316 T CB 1.253 69.963 68.868 -0.263 0.000 1.046 316 T HN 0.161 nan 8.240 nan 0.000 0.479 317 F N 0.611 120.520 119.950 -0.069 0.000 2.539 317 F HA 0.554 5.081 4.527 -0.000 0.000 0.328 317 F C 0.269 176.086 175.800 0.029 0.000 1.148 317 F CA -1.097 56.905 58.000 0.004 0.000 0.940 317 F CB 1.817 40.850 39.000 0.055 0.000 1.194 317 F HN 0.528 nan 8.300 nan 0.000 0.438 318 E N 1.761 122.080 120.200 0.199 0.000 2.374 318 E HA 0.202 4.552 4.350 -0.000 0.000 0.260 318 E C -1.109 175.725 176.600 0.391 0.000 1.101 318 E CA -0.218 56.287 56.400 0.174 0.000 0.907 318 E CB 0.600 30.365 29.700 0.107 0.000 1.014 318 E HN 0.320 nan 8.360 nan 0.000 0.427 319 W N 1.609 122.986 121.300 0.128 0.000 2.238 319 W HA 0.177 4.837 4.660 -0.000 0.000 0.321 319 W C -0.001 176.626 176.519 0.180 0.000 1.293 319 W CA -0.471 57.002 57.345 0.212 0.000 1.204 319 W CB 0.318 29.883 29.460 0.174 0.000 1.167 319 W HN 0.333 nan 8.180 nan 0.000 0.553 320 D N 2.430 123.064 120.400 0.390 0.000 2.485 320 D HA 0.149 4.789 4.640 -0.000 0.000 0.229 320 D C 0.833 177.245 176.300 0.187 0.000 1.101 320 D CA -0.459 53.681 54.000 0.233 0.000 0.906 320 D CB 0.387 41.279 40.800 0.153 0.000 1.019 320 D HN 0.209 nan 8.370 nan 0.000 0.516 321 R N 1.863 122.495 120.500 0.218 0.000 2.328 321 R HA 0.080 4.420 4.340 -0.000 0.000 0.200 321 R C 0.331 176.705 176.300 0.123 0.000 0.983 321 R CA 0.281 56.495 56.100 0.191 0.000 1.062 321 R CB 0.101 30.550 30.300 0.249 0.000 0.956 321 R HN 0.098 nan 8.270 nan 0.000 0.479 322 K N 0.369 120.824 120.400 0.092 0.000 2.110 322 K HA 0.120 4.440 4.320 -0.000 0.000 0.263 322 K C -0.569 176.051 176.600 0.033 0.000 0.975 322 K CA -0.772 55.552 56.287 0.061 0.000 0.895 322 K CB 1.609 34.142 32.500 0.054 0.000 1.060 322 K HN -0.140 nan 8.250 nan 0.000 0.448 323 Q N 1.951 121.762 119.800 0.019 0.000 2.286 323 Q HA -0.029 4.311 4.340 -0.000 0.000 0.265 323 Q C -0.650 175.345 176.000 -0.008 0.000 1.080 323 Q CA 0.424 56.223 55.803 -0.006 0.000 0.906 323 Q CB 0.237 28.968 28.738 -0.011 0.000 1.227 323 Q HN 0.236 nan 8.270 nan 0.000 0.409 324 D N 5.255 125.644 120.400 -0.019 0.000 2.608 324 D HA 0.060 4.700 4.640 -0.000 0.000 0.224 324 D C -0.394 175.895 176.300 -0.018 0.000 1.123 324 D CA -0.233 53.758 54.000 -0.016 0.000 1.030 324 D CB -0.219 40.567 40.800 -0.024 0.000 1.093 324 D HN 0.448 nan 8.370 nan 0.000 0.497 325 I N 1.742 122.305 120.570 -0.013 0.000 2.556 325 I HA 0.061 4.231 4.170 -0.000 0.000 0.284 325 I C 0.992 177.103 176.117 -0.009 0.000 1.114 325 I CA -0.106 61.186 61.300 -0.013 0.000 1.418 325 I CB 0.297 38.291 38.000 -0.009 0.000 1.394 325 I HN 0.081 nan 8.210 nan 0.000 0.552 326 K N 7.152 127.546 120.400 -0.010 0.000 2.248 326 K HA 0.224 4.544 4.320 -0.000 0.000 0.281 326 K C -0.395 176.202 176.600 -0.005 0.000 1.054 326 K CA -0.539 55.744 56.287 -0.007 0.000 0.903 326 K CB 0.782 33.277 32.500 -0.009 0.000 1.077 326 K HN 0.550 nan 8.250 nan 0.000 0.474 327 Q N 4.737 124.535 119.800 -0.003 0.000 2.294 327 Q HA 0.095 4.435 4.340 -0.000 0.000 0.257 327 Q C 0.447 176.446 176.000 -0.002 0.000 0.955 327 Q CA -0.370 55.432 55.803 -0.002 0.000 0.936 327 Q CB 1.168 29.906 28.738 0.000 0.000 1.188 327 Q HN 0.512 nan 8.270 nan 0.000 0.420 328 L N 1.953 123.174 121.223 -0.002 0.000 2.209 328 L HA -0.050 4.290 4.340 -0.000 0.000 0.207 328 L C 0.652 177.521 176.870 -0.001 0.000 1.094 328 L CA 1.347 56.185 54.840 -0.002 0.000 0.790 328 L CB -0.403 41.654 42.059 -0.003 0.000 0.932 328 L HN 0.729 nan 8.230 nan 0.000 0.447 329 N N -2.203 116.496 118.700 -0.001 0.000 3.229 329 N HA 0.119 4.859 4.740 -0.000 0.000 0.315 329 N C -0.510 175.000 175.510 0.000 0.000 1.520 329 N CA -0.791 52.259 53.050 -0.000 0.000 0.769 329 N CB 0.391 38.878 38.487 -0.001 0.000 1.766 329 N HN -0.141 nan 8.380 nan 0.000 0.618 330 Q N 0.641 120.442 119.800 0.001 0.000 2.489 330 Q HA 0.304 4.644 4.340 -0.000 0.000 0.231 330 Q C -0.544 175.457 176.000 0.001 0.000 1.273 330 Q CA -0.300 55.504 55.803 0.002 0.000 0.898 330 Q CB -0.330 28.409 28.738 0.002 0.000 1.545 330 Q HN 0.417 nan 8.270 nan 0.000 0.538 331 V N 2.543 122.457 119.914 0.001 0.000 3.185 331 V HA 0.003 4.123 4.120 -0.000 0.000 0.305 331 V C 0.835 176.931 176.094 0.002 0.000 1.090 331 V CA -0.286 62.014 62.300 0.001 0.000 1.107 331 V CB 1.070 32.893 31.823 0.000 0.000 1.061 331 V HN 0.686 nan 8.190 nan 0.000 0.480 332 N N 0.292 118.993 118.700 0.002 0.000 2.320 332 N HA 0.200 4.940 4.740 -0.000 0.000 0.237 332 N C -0.090 175.423 175.510 0.004 0.000 1.129 332 N CA -0.075 52.977 53.050 0.003 0.000 0.854 332 N CB -0.184 38.305 38.487 0.003 0.000 1.083 332 N HN 0.531 nan 8.380 nan 0.000 0.504 333 V N 0.490 120.407 119.914 0.005 0.000 5.720 333 V HA -0.298 3.822 4.120 -0.000 0.000 0.167 333 V C 0.125 176.224 176.094 0.007 0.000 0.719 333 V CA 0.980 63.283 62.300 0.006 0.000 0.518 333 V CB -1.367 30.460 31.823 0.008 0.000 0.203 333 V HN 0.418 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 4.480 4.480 -0.000 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