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_E 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 0.000 175.013 174.990 0.039 0.000 1.270 1 C CA 0.000 59.022 59.018 0.006 0.000 1.963 1 C CB 0.000 27.737 27.740 -0.004 0.000 2.134 2 S N 0.751 116.451 115.700 -0.001 0.000 2.568 2 S HA 0.997 5.467 4.470 -0.000 0.000 0.293 2 S C -0.634 173.933 174.600 -0.055 0.000 1.089 2 S CA -0.415 57.778 58.200 -0.012 0.000 0.945 2 S CB 1.995 65.187 63.200 -0.013 0.000 1.077 2 S HN 1.536 nan 8.310 nan 0.000 0.485 3 S N 1.086 116.737 115.700 -0.081 0.000 2.543 3 S HA 0.806 5.275 4.470 -0.000 0.000 0.274 3 S C -1.288 173.234 174.600 -0.129 0.000 1.149 3 S CA -0.967 57.150 58.200 -0.139 0.000 0.866 3 S CB 0.743 63.972 63.200 0.049 0.000 1.111 3 S HN 1.161 nan 8.310 nan 0.000 0.457 4 L N -0.744 120.348 121.223 -0.219 0.000 2.765 4 L HA 1.007 5.347 4.340 -0.000 0.000 0.263 4 L C -1.102 175.739 176.870 -0.049 0.000 1.068 4 L CA -0.770 54.014 54.840 -0.094 0.000 0.903 4 L CB 1.549 43.535 42.059 -0.122 0.000 1.512 4 L HN 1.096 nan 8.230 nan 0.000 0.404 5 S N 1.290 117.022 115.700 0.053 0.000 2.540 5 S HA 0.870 5.340 4.470 -0.000 0.000 0.275 5 S C -0.707 173.911 174.600 0.031 0.000 1.123 5 S CA -0.623 57.642 58.200 0.108 0.000 0.907 5 S CB 1.994 65.341 63.200 0.244 0.000 1.081 5 S HN 1.174 nan 8.310 nan 0.000 0.476 6 I N -0.736 119.842 120.570 0.013 0.000 3.206 6 I HA 0.842 5.012 4.170 -0.000 0.000 0.313 6 I C -0.909 175.209 176.117 0.002 0.000 1.103 6 I CA -1.349 59.946 61.300 -0.007 0.000 0.985 6 I CB 1.809 39.792 38.000 -0.030 0.000 1.240 6 I HN 0.877 nan 8.210 nan 0.000 0.464 7 R N 1.697 122.194 120.500 -0.006 0.000 2.480 7 R HA 0.580 4.920 4.340 -0.000 0.000 0.306 7 R C -0.231 176.062 176.300 -0.012 0.000 0.958 7 R CA -0.063 56.035 56.100 -0.004 0.000 0.861 7 R CB 1.152 31.451 30.300 -0.001 0.000 1.171 7 R HN 1.033 nan 8.270 nan 0.000 0.445 8 T N -0.460 114.086 114.554 -0.013 0.000 2.771 8 T HA 0.153 4.503 4.350 -0.000 0.000 0.290 8 T C 1.053 175.746 174.700 -0.012 0.000 1.005 8 T CA 0.144 62.233 62.100 -0.019 0.000 0.944 8 T CB 0.959 69.813 68.868 -0.024 0.000 1.147 8 T HN 0.657 nan 8.240 nan 0.000 0.534 9 T N -2.768 111.779 114.554 -0.013 0.000 3.081 9 T HA 0.095 4.445 4.350 -0.000 0.000 0.255 9 T C 1.139 175.835 174.700 -0.006 0.000 1.113 9 T CA 0.331 62.426 62.100 -0.008 0.000 1.082 9 T CB -0.320 68.543 68.868 -0.008 0.000 0.939 9 T HN 0.556 nan 8.240 nan 0.000 0.506 10 D N 1.691 122.087 120.400 -0.007 0.000 2.363 10 D HA 0.030 4.670 4.640 -0.000 0.000 0.220 10 D C 0.128 176.428 176.300 -0.001 0.000 0.994 10 D CA 0.240 54.237 54.000 -0.004 0.000 0.890 10 D CB -0.275 40.521 40.800 -0.006 0.000 0.906 10 D HN 0.291 nan 8.370 nan 0.000 0.530 11 D N -0.081 120.319 120.400 -0.001 0.000 2.835 11 D HA -0.181 4.459 4.640 -0.000 0.000 0.230 11 D C -0.167 176.136 176.300 0.005 0.000 1.130 11 D CA 0.652 54.653 54.000 0.002 0.000 0.738 11 D CB -1.199 39.603 40.800 0.002 0.000 1.090 11 D HN 0.361 nan 8.370 nan 0.000 0.433 12 K N 0.115 120.517 120.400 0.004 0.000 2.164 12 K HA 0.544 4.864 4.320 -0.000 0.000 0.258 12 K C -0.218 176.389 176.600 0.012 0.000 0.951 12 K CA -0.431 55.862 56.287 0.010 0.000 0.844 12 K CB 1.656 34.161 32.500 0.008 0.000 1.099 12 K HN -0.156 nan 8.250 nan 0.000 0.435 13 S N 2.310 118.025 115.700 0.024 0.000 2.451 13 S HA 0.532 5.002 4.470 -0.000 0.000 0.301 13 S C -1.033 173.600 174.600 0.055 0.000 1.116 13 S CA -0.720 57.502 58.200 0.035 0.000 1.093 13 S CB 0.596 63.819 63.200 0.040 0.000 1.017 13 S HN 0.292 nan 8.310 nan 0.000 0.482 14 L N 3.067 124.323 121.223 0.055 0.000 2.370 14 L HA 0.688 5.028 4.340 -0.000 0.000 0.266 14 L C -0.938 176.014 176.870 0.136 0.000 1.002 14 L CA -0.491 54.389 54.840 0.066 0.000 0.818 14 L CB 1.617 43.661 42.059 -0.026 0.000 1.325 14 L HN 0.676 nan 8.230 nan 0.000 0.418 15 F N 2.200 122.152 119.950 0.003 0.000 2.551 15 F HA 0.899 5.426 4.527 -0.000 0.000 0.316 15 F C -0.731 175.080 175.800 0.018 0.000 1.089 15 F CA -0.504 57.502 58.000 0.010 0.000 0.915 15 F CB 1.679 40.699 39.000 0.033 0.000 1.186 15 F HN 0.533 nan 8.300 nan 0.000 0.456 16 A N 4.791 126.992 122.820 -1.032 0.000 2.539 16 A HA 0.948 5.268 4.320 -0.000 0.000 0.296 16 A C -1.455 175.604 177.584 -0.876 0.000 1.073 16 A CA -0.914 50.696 52.037 -0.711 0.000 0.700 16 A CB 1.895 20.745 19.000 -0.251 0.000 1.296 16 A HN 0.995 nan 8.150 nan 0.000 0.405 17 R N -0.835 119.433 120.500 -0.387 0.000 2.764 17 R HA 0.798 5.138 4.340 -0.000 0.000 0.270 17 R C -0.827 175.398 176.300 -0.125 0.000 1.014 17 R CA 0.045 56.016 56.100 -0.216 0.000 0.904 17 R CB 0.621 30.877 30.300 -0.074 0.000 1.236 17 R HN 0.809 nan 8.270 nan 0.000 0.466 18 T N -1.184 113.279 114.554 -0.152 0.000 2.888 18 T HA 0.617 4.967 4.350 -0.000 0.000 0.284 18 T C -0.306 174.206 174.700 -0.314 0.000 1.017 18 T CA -0.903 61.063 62.100 -0.223 0.000 1.022 18 T CB 1.362 70.141 68.868 -0.148 0.000 1.013 18 T HN 0.673 nan 8.240 nan 0.000 0.465 19 M N 2.983 122.281 119.600 -0.503 0.000 2.044 19 M HA 0.399 4.879 4.480 -0.000 0.000 0.333 19 M C -1.772 174.349 176.300 -0.298 0.000 1.004 19 M CA -0.370 54.646 55.300 -0.473 0.000 0.954 19 M CB 0.608 32.710 32.600 -0.831 0.000 1.468 19 M HN 0.464 nan 8.290 nan 0.000 0.414 20 D N 5.757 126.043 120.400 -0.190 0.000 2.427 20 D HA 0.387 5.027 4.640 -0.000 0.000 0.226 20 D C -1.327 174.934 176.300 -0.064 0.000 1.076 20 D CA 0.249 54.151 54.000 -0.163 0.000 0.849 20 D CB 0.789 41.519 40.800 -0.117 0.000 1.052 20 D HN 0.433 nan 8.370 nan 0.000 0.515 21 F N 0.319 120.040 119.950 -0.381 0.000 2.675 21 F HA 0.249 4.776 4.527 -0.000 0.000 0.324 21 F C 1.430 177.055 175.800 -0.292 0.000 1.106 21 F CA -0.955 56.852 58.000 -0.323 0.000 0.970 21 F CB 1.661 40.495 39.000 -0.278 0.000 1.385 21 F HN 0.094 nan 8.300 nan 0.000 0.489 22 T N -0.315 113.813 114.554 -0.711 0.000 3.081 22 T HA 0.242 4.592 4.350 -0.000 0.000 0.250 22 T C 0.294 174.881 174.700 -0.187 0.000 1.100 22 T CA 0.214 62.068 62.100 -0.410 0.000 1.038 22 T CB -0.044 68.520 68.868 -0.506 0.000 0.962 22 T HN 0.496 nan 8.240 nan 0.000 0.516 23 M N 0.707 120.240 119.600 -0.113 0.000 2.520 23 M HA 0.465 4.944 4.480 -0.000 0.000 0.280 23 M C -2.340 174.092 176.300 0.220 0.000 1.232 23 M CA -0.375 54.984 55.300 0.099 0.000 0.892 23 M CB 2.572 35.220 32.600 0.081 0.000 1.728 23 M HN -0.071 nan 8.290 nan 0.000 0.475 24 E N 4.063 124.375 120.200 0.187 0.000 2.173 24 E HA 0.415 4.765 4.350 -0.000 0.000 0.249 24 E C -2.327 174.333 176.600 0.100 0.000 0.923 24 E CA -1.690 54.822 56.400 0.186 0.000 0.754 24 E CB 0.862 30.716 29.700 0.258 0.000 1.177 24 E HN 0.450 nan 8.360 nan 0.000 0.430 25 P HA 0.037 nan 4.420 nan 0.000 0.272 25 P C -0.643 176.629 177.300 -0.047 0.000 1.223 25 P CA -0.408 62.711 63.100 0.032 0.000 0.784 25 P CB 0.652 32.378 31.700 0.042 0.000 0.923 26 D N 0.810 121.158 120.400 -0.086 0.000 2.434 26 D HA 0.190 4.830 4.640 -0.000 0.000 0.252 26 D C -0.024 176.141 176.300 -0.226 0.000 1.185 26 D CA 0.492 54.372 54.000 -0.200 0.000 0.886 26 D CB -0.245 40.455 40.800 -0.168 0.000 1.148 26 D HN 0.169 nan 8.370 nan 0.000 0.483 27 S N 1.977 117.402 115.700 -0.458 0.000 2.570 27 S HA 0.769 5.239 4.470 -0.000 0.000 0.286 27 S C -0.158 173.983 174.600 -0.766 0.000 1.099 27 S CA -1.116 56.832 58.200 -0.420 0.000 0.913 27 S CB 2.759 65.917 63.200 -0.069 0.000 1.085 27 S HN 0.551 nan 8.310 nan 0.000 0.480 28 K N -0.803 119.317 120.400 -0.467 0.000 2.578 28 K HA 0.534 4.854 4.320 -0.000 0.000 0.287 28 K C -1.265 175.204 176.600 -0.218 0.000 1.010 28 K CA -0.863 55.209 56.287 -0.358 0.000 0.889 28 K CB 1.107 33.448 32.500 -0.265 0.000 1.514 28 K HN 0.527 nan 8.250 nan 0.000 0.424 29 V N 1.215 121.053 119.914 -0.128 0.000 2.530 29 V HA 0.503 4.623 4.120 -0.000 0.000 0.282 29 V C -0.438 175.608 176.094 -0.081 0.000 1.048 29 V CA -0.429 61.760 62.300 -0.186 0.000 0.997 29 V CB -0.041 31.636 31.823 -0.244 0.000 0.987 29 V HN 0.630 nan 8.190 nan 0.000 0.477 30 I N 6.849 127.304 120.570 -0.192 0.000 2.433 30 I HA 0.482 4.652 4.170 -0.000 0.000 0.292 30 I C -0.240 175.752 176.117 -0.209 0.000 1.001 30 I CA -0.576 60.605 61.300 -0.199 0.000 1.119 30 I CB 1.935 39.784 38.000 -0.252 0.000 1.289 30 I HN 0.480 nan 8.210 nan 0.000 0.438 31 I N 6.316 126.762 120.570 -0.207 0.000 2.339 31 I HA 0.300 4.470 4.170 -0.000 0.000 0.290 31 I C -0.487 175.365 176.117 -0.442 0.000 0.994 31 I CA -0.754 60.400 61.300 -0.244 0.000 1.191 31 I CB 1.771 39.713 38.000 -0.097 0.000 1.343 31 I HN 0.206 nan 8.210 nan 0.000 0.458 32 V N 9.019 128.501 119.914 -0.720 0.000 2.350 32 V HA 0.309 4.429 4.120 -0.000 0.000 0.276 32 V C -2.027 173.723 176.094 -0.573 0.000 1.028 32 V CA -1.602 60.177 62.300 -0.869 0.000 0.860 32 V CB 1.261 32.269 31.823 -1.359 0.000 0.990 32 V HN 0.575 nan 8.190 nan 0.000 0.453 33 P HA 0.324 nan 4.420 nan 0.000 0.279 33 P C -0.424 176.867 177.300 -0.015 0.000 1.252 33 P CA -0.768 62.262 63.100 -0.117 0.000 0.811 33 P CB 0.846 32.514 31.700 -0.053 0.000 1.035 34 R N 1.413 121.929 120.500 0.027 0.000 2.697 34 R HA -0.043 4.297 4.340 -0.000 0.000 0.265 34 R C 0.500 176.832 176.300 0.054 0.000 1.009 34 R CA 0.460 56.592 56.100 0.053 0.000 1.099 34 R CB -0.904 29.422 30.300 0.043 0.000 0.965 34 R HN 0.571 nan 8.270 nan 0.000 0.428 35 N N -0.187 118.538 118.700 0.042 0.000 2.725 35 N HA -0.294 4.446 4.740 -0.000 0.000 0.249 35 N C -0.100 175.429 175.510 0.032 0.000 1.103 35 N CA 0.742 53.802 53.050 0.017 0.000 0.707 35 N CB -1.159 37.322 38.487 -0.010 0.000 1.043 35 N HN 0.660 nan 8.380 nan 0.000 0.553 36 Y N 1.036 121.311 120.300 -0.043 0.000 2.314 36 Y HA 0.167 4.717 4.550 -0.000 0.000 0.294 36 Y C 1.460 177.331 175.900 -0.047 0.000 1.119 36 Y CA 1.656 59.724 58.100 -0.055 0.000 1.179 36 Y CB 0.265 38.676 38.460 -0.081 0.000 1.025 36 Y HN 0.310 nan 8.280 nan 0.000 0.541 37 G N 1.584 110.414 108.800 0.050 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 -1.309 173.610 174.900 0.031 0.000 1.056 37 G CA -0.295 44.790 45.100 -0.025 0.000 0.774 37 G HN 0.205 nan 8.290 nan 0.000 0.583 38 I N 2.825 123.386 120.570 -0.015 0.000 2.498 38 I HA 0.464 4.634 4.170 -0.000 0.000 0.290 38 I C 0.886 176.858 176.117 -0.243 0.000 1.032 38 I CA -1.127 60.117 61.300 -0.093 0.000 1.073 38 I CB 1.727 39.688 38.000 -0.065 0.000 1.251 38 I HN 0.552 nan 8.210 nan 0.000 0.426 39 R N 3.078 123.333 120.500 -0.409 0.000 2.827 39 R HA 0.116 4.456 4.340 -0.000 0.000 0.269 39 R C 0.523 176.505 176.300 -0.530 0.000 1.048 39 R CA -0.347 55.490 56.100 -0.437 0.000 1.173 39 R CB 0.987 31.028 30.300 -0.431 0.000 1.070 39 R HN 0.434 nan 8.270 nan 0.000 0.498 40 L N 0.607 121.674 121.223 -0.259 0.000 2.467 40 L HA 0.257 4.597 4.340 -0.000 0.000 0.213 40 L C -0.201 176.677 176.870 0.014 0.000 1.053 40 L CA 1.011 55.767 54.840 -0.139 0.000 0.847 40 L CB 0.127 42.164 42.059 -0.037 0.000 1.075 40 L HN 0.267 nan 8.230 nan 0.000 0.479 41 L N -0.929 120.316 121.223 0.036 0.000 2.370 41 L HA 0.352 4.692 4.340 -0.000 0.000 0.266 41 L C 0.882 177.844 176.870 0.154 0.000 1.002 41 L CA -0.109 54.802 54.840 0.118 0.000 0.818 41 L CB 1.677 43.778 42.059 0.070 0.000 1.325 41 L HN -0.014 nan 8.230 nan 0.000 0.418 42 E N 0.798 121.116 120.200 0.197 0.000 2.371 42 E HA 0.001 4.351 4.350 -0.000 0.000 0.194 42 E C 0.686 177.338 176.600 0.088 0.000 1.012 42 E CA 1.229 57.734 56.400 0.174 0.000 0.860 42 E CB 0.311 30.096 29.700 0.142 0.000 0.811 42 E HN 0.447 nan 8.360 nan 0.000 0.502 43 K N -0.014 120.426 120.400 0.067 0.000 2.397 43 K HA 0.231 4.551 4.320 -0.000 0.000 0.202 43 K C -0.402 176.219 176.600 0.035 0.000 1.022 43 K CA 0.027 56.341 56.287 0.045 0.000 1.141 43 K CB 0.730 33.254 32.500 0.040 0.000 0.857 43 K HN -0.005 nan 8.250 nan 0.000 0.514 44 E N 0.338 120.559 120.200 0.035 0.000 2.340 44 E HA 0.100 4.450 4.350 -0.000 0.000 0.273 44 E C -0.754 175.851 176.600 0.009 0.000 0.891 44 E CA -0.447 55.965 56.400 0.022 0.000 0.757 44 E CB 1.471 31.186 29.700 0.025 0.000 1.231 44 E HN 0.139 nan 8.360 nan 0.000 0.439 45 N N 0.086 118.786 118.700 -0.001 0.000 2.268 45 N HA 0.052 4.792 4.740 -0.000 0.000 0.204 45 N C -0.089 175.405 175.510 -0.027 0.000 1.124 45 N CA -0.161 52.880 53.050 -0.015 0.000 0.838 45 N CB 0.281 38.759 38.487 -0.014 0.000 0.994 45 N HN 0.010 nan 8.380 nan 0.000 0.489 46 V N 1.070 120.972 119.914 -0.021 0.000 2.540 46 V HA 0.055 4.175 4.120 -0.000 0.000 0.297 46 V C 0.204 176.268 176.094 -0.049 0.000 1.024 46 V CA -0.269 62.015 62.300 -0.025 0.000 1.105 46 V CB 0.913 32.732 31.823 -0.006 0.000 0.938 46 V HN 0.061 nan 8.190 nan 0.000 0.482 47 V N 6.707 126.587 119.914 -0.055 0.000 2.409 47 V HA 0.417 4.537 4.120 -0.000 0.000 0.291 47 V C -0.050 176.009 176.094 -0.057 0.000 1.020 47 V CA -0.621 61.633 62.300 -0.077 0.000 0.848 47 V CB 1.721 33.490 31.823 -0.089 0.000 0.990 47 V HN 0.584 nan 8.190 nan 0.000 0.430 48 I N 4.659 125.196 120.570 -0.055 0.000 2.365 48 I HA 0.253 4.423 4.170 -0.000 0.000 0.291 48 I C 0.594 176.692 176.117 -0.031 0.000 1.004 48 I CA -0.105 61.178 61.300 -0.028 0.000 1.311 48 I CB 0.957 38.957 38.000 -0.001 0.000 1.401 48 I HN 0.613 nan 8.210 nan 0.000 0.491 49 N N 6.944 125.625 118.700 -0.031 0.000 2.497 49 N HA 0.022 4.762 4.740 -0.000 0.000 0.271 49 N C -0.494 175.004 175.510 -0.020 0.000 1.142 49 N CA -0.307 52.725 53.050 -0.030 0.000 0.965 49 N CB 0.801 39.263 38.487 -0.043 0.000 1.077 49 N HN 0.600 nan 8.380 nan 0.000 0.462 50 N N 2.500 121.210 118.700 0.016 0.000 2.422 50 N HA 0.051 4.791 4.740 -0.000 0.000 0.264 50 N C 0.300 175.782 175.510 -0.046 0.000 1.063 50 N CA -0.388 52.678 53.050 0.027 0.000 0.959 50 N CB 1.311 39.898 38.487 0.167 0.000 1.087 50 N HN 0.316 nan 8.380 nan 0.000 0.483 51 S N 1.835 117.411 115.700 -0.206 0.000 2.368 51 S HA -0.081 4.389 4.470 -0.000 0.000 0.225 51 S C -0.020 174.339 174.600 -0.401 0.000 1.030 51 S CA 1.044 58.986 58.200 -0.431 0.000 0.999 51 S CB -0.405 62.295 63.200 -0.833 0.000 0.844 51 S HN 0.664 nan 8.310 nan 0.000 0.459 52 Y N 0.482 120.847 120.300 0.108 0.000 2.487 52 Y HA 0.700 5.250 4.550 -0.000 0.000 0.337 52 Y C 0.311 176.339 175.900 0.212 0.000 1.076 52 Y CA -1.918 56.261 58.100 0.133 0.000 1.115 52 Y CB 0.547 39.079 38.460 0.120 0.000 1.235 52 Y HN 0.059 nan 8.280 nan 0.000 0.468 53 A N 2.941 125.949 122.820 0.314 0.000 2.340 53 A HA 0.728 5.048 4.320 -0.000 0.000 0.268 53 A C -0.989 176.751 177.584 0.261 0.000 1.100 53 A CA -0.168 51.959 52.037 0.150 0.000 0.803 53 A CB -0.368 18.670 19.000 0.062 0.000 1.043 53 A HN 0.683 nan 8.150 nan 0.000 0.488 54 F N -0.160 119.810 119.950 0.033 0.000 2.668 54 F HA 0.690 5.217 4.527 -0.000 0.000 0.309 54 F C -1.099 174.686 175.800 -0.025 0.000 1.117 54 F CA -1.273 56.739 58.000 0.020 0.000 0.951 54 F CB 1.213 40.236 39.000 0.038 0.000 1.323 54 F HN 0.571 nan 8.300 nan 0.000 0.451 55 V N 1.390 121.402 119.914 0.163 0.000 2.735 55 V HA 1.034 5.154 4.120 -0.000 0.000 0.310 55 V C -0.451 175.577 176.094 -0.110 0.000 1.061 55 V CA 0.327 62.611 62.300 -0.026 0.000 0.913 55 V CB 1.383 33.188 31.823 -0.030 0.000 1.005 55 V HN 1.746 nan 8.190 nan 0.000 0.428 56 G N 4.559 113.119 108.800 -0.399 0.000 2.341 56 G HA2 0.445 4.405 3.960 -0.000 0.000 0.299 56 G HA3 0.445 4.405 3.960 -0.000 0.000 0.299 56 G C -1.791 172.723 174.900 -0.643 0.000 1.274 56 G CA -0.671 44.022 45.100 -0.679 0.000 0.853 56 G HN 0.928 nan 8.290 nan 0.000 0.493 57 M N 0.632 120.031 119.600 -0.334 0.000 2.300 57 M HA 0.732 5.211 4.480 -0.000 0.000 0.348 57 M C 0.357 176.356 176.300 -0.503 0.000 1.151 57 M CA 0.617 55.756 55.300 -0.267 0.000 1.046 57 M CB 1.410 33.975 32.600 -0.058 0.000 1.647 57 M HN 1.341 nan 8.290 nan 0.000 0.451 58 G N 0.846 109.203 108.800 -0.737 0.000 2.561 58 G HA2 0.565 4.525 3.960 -0.000 0.000 0.310 58 G HA3 0.565 4.525 3.960 -0.000 0.000 0.310 58 G C -1.998 172.468 174.900 -0.723 0.000 1.292 58 G CA -0.545 43.833 45.100 -1.203 0.000 0.811 58 G HN 0.708 nan 8.290 nan 0.000 0.482 59 S N -1.635 113.793 115.700 -0.454 0.000 2.536 59 S HA 0.635 5.105 4.470 -0.000 0.000 0.298 59 S C 0.703 175.227 174.600 -0.126 0.000 1.083 59 S CA 0.518 58.610 58.200 -0.180 0.000 0.995 59 S CB 1.686 64.876 63.200 -0.018 0.000 1.058 59 S HN 1.493 nan 8.310 nan 0.000 0.488 60 T N -0.076 114.415 114.554 -0.104 0.000 3.174 60 T HA 0.316 4.666 4.350 -0.000 0.000 0.269 60 T C -0.016 174.664 174.700 -0.034 0.000 1.017 60 T CA -0.275 61.784 62.100 -0.068 0.000 0.899 60 T CB -0.100 68.714 68.868 -0.090 0.000 1.077 60 T HN 0.466 nan 8.240 nan 0.000 0.552 61 D N 1.830 122.212 120.400 -0.031 0.000 2.347 61 D HA 0.217 4.857 4.640 -0.000 0.000 0.213 61 D C 1.095 177.395 176.300 0.000 0.000 0.985 61 D CA 0.320 54.309 54.000 -0.018 0.000 0.879 61 D CB 0.248 41.035 40.800 -0.022 0.000 0.919 61 D HN 0.743 nan 8.370 nan 0.000 0.526 62 I N -3.880 116.702 120.570 0.020 0.000 3.436 62 I HA 0.321 4.491 4.170 -0.000 0.000 0.296 62 I C 1.409 177.587 176.117 0.101 0.000 1.143 62 I CA -0.847 60.483 61.300 0.050 0.000 1.009 62 I CB 0.816 38.836 38.000 0.032 0.000 1.301 62 I HN -0.400 nan 8.210 nan 0.000 0.503 63 T N 0.820 115.454 114.554 0.133 0.000 2.570 63 T HA -0.124 4.226 4.350 -0.000 0.000 0.266 63 T C 0.906 175.689 174.700 0.137 0.000 1.071 63 T CA 1.812 63.982 62.100 0.117 0.000 1.172 63 T CB -0.438 68.493 68.868 0.106 0.000 0.864 63 T HN 0.654 nan 8.240 nan 0.000 0.421 64 S N 1.700 117.524 115.700 0.207 0.000 2.651 64 S HA 0.455 4.925 4.470 -0.000 0.000 0.291 64 S C -2.628 172.141 174.600 0.282 0.000 1.141 64 S CA -1.368 56.943 58.200 0.185 0.000 1.027 64 S CB 1.339 64.512 63.200 -0.046 0.000 1.043 64 S HN 0.121 nan 8.310 nan 0.000 0.530 65 P HA 0.097 nan 4.420 nan 0.000 0.264 65 P C -1.120 176.284 177.300 0.175 0.000 1.193 65 P CA -0.085 63.068 63.100 0.089 0.000 0.763 65 P CB 0.186 31.862 31.700 -0.040 0.000 0.810 66 V N 5.713 125.665 119.914 0.064 0.000 2.364 66 V HA 0.230 4.350 4.120 -0.000 0.000 0.272 66 V C 0.403 176.455 176.094 -0.070 0.000 1.036 66 V CA -0.293 62.032 62.300 0.040 0.000 0.880 66 V CB 0.754 32.561 31.823 -0.025 0.000 0.991 66 V HN 0.361 nan 8.190 nan 0.000 0.460 67 L N 4.818 126.058 121.223 0.028 0.000 2.317 67 L HA 0.463 4.803 4.340 -0.000 0.000 0.281 67 L C 0.316 177.251 176.870 0.108 0.000 1.024 67 L CA -0.164 54.652 54.840 -0.040 0.000 0.810 67 L CB 1.648 43.767 42.059 0.100 0.000 1.240 67 L HN 0.555 nan 8.230 nan 0.000 0.427 68 Y N -0.184 120.202 120.300 0.142 0.000 2.347 68 Y HA 0.152 4.702 4.550 -0.000 0.000 0.294 68 Y C 0.391 176.414 175.900 0.206 0.000 1.117 68 Y CA -0.709 57.496 58.100 0.175 0.000 1.184 68 Y CB -0.397 38.209 38.460 0.243 0.000 1.047 68 Y HN 0.684 nan 8.280 nan 0.000 0.546 69 D N -2.886 117.739 120.400 0.375 0.000 2.692 69 D HA 0.595 5.235 4.640 -0.000 0.000 0.303 69 D C -0.236 176.253 176.300 0.315 0.000 1.278 69 D CA -0.408 53.808 54.000 0.359 0.000 0.852 69 D CB 1.575 42.697 40.800 0.537 0.000 1.375 69 D HN 0.222 nan 8.370 nan 0.000 0.453 70 G N -1.641 107.366 108.800 0.344 0.000 2.336 70 G HA2 0.513 4.473 3.960 -0.000 0.000 0.300 70 G HA3 0.513 4.473 3.960 -0.000 0.000 0.300 70 G C -1.715 173.344 174.900 0.265 0.000 1.375 70 G CA -0.379 44.909 45.100 0.313 0.000 0.885 70 G HN 1.059 nan 8.290 nan 0.000 0.599 71 V N -0.747 119.324 119.914 0.263 0.000 2.864 71 V HA 0.638 4.758 4.120 -0.000 0.000 0.314 71 V C 0.436 176.645 176.094 0.192 0.000 1.073 71 V CA -1.225 61.194 62.300 0.199 0.000 0.956 71 V CB 1.725 33.664 31.823 0.194 0.000 1.023 71 V HN 0.850 nan 8.190 nan 0.000 0.435 72 N N 0.446 119.221 118.700 0.126 0.000 2.448 72 N HA 0.266 5.006 4.740 -0.000 0.000 0.274 72 N C 0.766 176.318 175.510 0.071 0.000 1.239 72 N CA -0.257 52.857 53.050 0.107 0.000 0.982 72 N CB 1.256 39.726 38.487 -0.029 0.000 1.199 72 N HN 0.912 nan 8.380 nan 0.000 0.576 73 E N -0.048 120.180 120.200 0.046 0.000 2.442 73 E HA 0.010 4.360 4.350 -0.000 0.000 0.195 73 E C 0.534 177.095 176.600 -0.065 0.000 1.030 73 E CA 0.650 57.062 56.400 0.019 0.000 0.869 73 E CB 0.248 29.989 29.700 0.067 0.000 0.857 73 E HN 0.204 nan 8.360 nan 0.000 0.505 74 K N 0.143 120.437 120.400 -0.178 0.000 2.393 74 K HA 0.176 4.496 4.320 -0.000 0.000 0.193 74 K C 1.139 177.662 176.600 -0.128 0.000 1.026 74 K CA 0.598 56.741 56.287 -0.239 0.000 1.064 74 K CB 0.648 32.846 32.500 -0.504 0.000 0.833 74 K HN 0.315 nan 8.250 nan 0.000 0.521 75 G N 0.613 109.374 108.800 -0.065 0.000 2.175 75 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.244 75 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.244 75 G C -0.246 174.646 174.900 -0.013 0.000 0.982 75 G CA 0.116 45.204 45.100 -0.020 0.000 0.641 75 G HN 0.219 nan 8.290 nan 0.000 0.527 76 L N 1.448 122.648 121.223 -0.038 0.000 2.380 76 L HA 0.816 5.156 4.340 -0.000 0.000 0.273 76 L C 0.509 177.396 176.870 0.028 0.000 1.138 76 L CA -0.047 54.782 54.840 -0.018 0.000 0.832 76 L CB 0.617 42.642 42.059 -0.057 0.000 1.124 76 L HN 0.253 nan 8.230 nan 0.000 0.454 77 M N 4.106 123.724 119.600 0.030 0.000 2.602 77 M HA 0.797 5.277 4.480 -0.000 0.000 0.312 77 M C 0.003 176.228 176.300 -0.125 0.000 1.181 77 M CA -0.573 54.724 55.300 -0.005 0.000 0.910 77 M CB 2.205 34.810 32.600 0.009 0.000 1.723 77 M HN 0.734 nan 8.290 nan 0.000 0.459 78 G N 0.715 109.370 108.800 -0.243 0.000 2.506 78 G HA2 0.846 4.806 3.960 -0.000 0.000 0.292 78 G HA3 0.846 4.806 3.960 -0.000 0.000 0.292 78 G C -2.459 172.215 174.900 -0.377 0.000 1.425 78 G CA -0.421 44.362 45.100 -0.528 0.000 0.788 78 G HN 0.975 nan 8.290 nan 0.000 0.490 79 A N -0.273 122.288 122.820 -0.430 0.000 2.605 79 A HA 0.753 5.073 4.320 -0.000 0.000 0.294 79 A C -0.855 176.709 177.584 -0.033 0.000 1.062 79 A CA -0.593 51.419 52.037 -0.040 0.000 0.682 79 A CB 1.313 20.453 19.000 0.234 0.000 1.278 79 A HN 0.735 nan 8.150 nan 0.000 0.410 80 M N 1.631 121.301 119.600 0.116 0.000 2.157 80 M HA 0.531 5.011 4.480 -0.000 0.000 0.354 80 M C -1.288 175.051 176.300 0.064 0.000 1.170 80 M CA -0.314 55.044 55.300 0.097 0.000 1.060 80 M CB 0.930 33.635 32.600 0.175 0.000 1.615 80 M HN 0.576 nan 8.290 nan 0.000 0.460 81 L N 2.441 123.691 121.223 0.046 0.000 2.333 81 L HA 0.517 4.857 4.340 -0.000 0.000 0.263 81 L C -0.720 176.308 176.870 0.265 0.000 1.014 81 L CA -0.552 54.400 54.840 0.186 0.000 0.820 81 L CB 1.339 43.529 42.059 0.219 0.000 1.352 81 L HN 0.373 nan 8.230 nan 0.000 0.421 82 Y N 0.976 121.328 120.300 0.087 0.000 2.457 82 Y HA 0.080 4.630 4.550 -0.000 0.000 0.341 82 Y C -0.270 175.638 175.900 0.013 0.000 1.240 82 Y CA 0.814 58.960 58.100 0.077 0.000 1.437 82 Y CB 0.378 38.898 38.460 0.100 0.000 1.328 82 Y HN 0.427 nan 8.280 nan 0.000 0.588 83 Y N 2.584 122.750 120.300 -0.224 0.000 2.810 83 Y HA 0.523 5.073 4.550 -0.000 0.000 0.272 83 Y C -0.232 175.602 175.900 -0.109 0.000 0.938 83 Y CA -1.197 56.716 58.100 -0.312 0.000 1.129 83 Y CB -0.411 37.779 38.460 -0.450 0.000 1.192 83 Y HN 0.679 nan 8.280 nan 0.000 0.630 84 A N 0.751 123.582 122.820 0.018 0.000 2.561 84 A HA 0.366 4.686 4.320 -0.000 0.000 0.234 84 A C 1.467 179.003 177.584 -0.081 0.000 1.055 84 A CA 1.696 53.721 52.037 -0.020 0.000 0.756 84 A CB -0.147 18.938 19.000 0.142 0.000 0.986 84 A HN 0.966 nan 8.150 nan 0.000 0.505 85 T N 0.260 114.706 114.554 -0.181 0.000 7.679 85 T HA -0.213 4.137 4.350 -0.000 0.000 0.300 85 T C 0.556 174.907 174.700 -0.582 0.000 2.098 85 T CA 2.448 64.361 62.100 -0.312 0.000 3.313 85 T CB -1.580 67.148 68.868 -0.233 0.000 1.898 85 T HN 0.700 nan 8.240 nan 0.000 1.144 86 F N 0.358 119.991 119.950 -0.529 0.000 2.581 86 F HA 0.614 5.141 4.527 -0.000 0.000 0.278 86 F C 1.466 176.874 175.800 -0.652 0.000 1.000 86 F CA 0.216 57.786 58.000 -0.716 0.000 1.230 86 F CB 0.006 38.182 39.000 -1.374 0.000 1.008 86 F HN 0.233 nan 8.300 nan 0.000 0.695 87 A N 1.162 123.692 122.820 -0.484 0.000 2.548 87 A HA 0.412 4.732 4.320 -0.000 0.000 0.247 87 A C -0.132 177.171 177.584 -0.468 0.000 1.067 87 A CA 0.649 52.511 52.037 -0.292 0.000 0.757 87 A CB -0.523 18.346 19.000 -0.219 0.000 0.996 87 A HN 0.205 nan 8.150 nan 0.000 0.504 88 T N 3.284 117.591 114.554 -0.412 0.000 2.840 88 T HA 0.561 4.911 4.350 -0.000 0.000 0.287 88 T C -1.190 173.311 174.700 -0.332 0.000 0.991 88 T CA -0.043 61.835 62.100 -0.370 0.000 0.964 88 T CB 0.485 69.269 68.868 -0.139 0.000 0.954 88 T HN 0.414 nan 8.240 nan 0.000 0.438 89 Y N 1.085 121.425 120.300 0.067 0.000 2.446 89 Y HA 0.726 5.276 4.550 -0.000 0.000 0.338 89 Y C 0.532 176.470 175.900 0.064 0.000 1.055 89 Y CA -1.636 56.512 58.100 0.081 0.000 1.101 89 Y CB 0.980 39.492 38.460 0.086 0.000 1.221 89 Y HN 0.786 nan 8.280 nan 0.000 0.460 90 A N 1.118 124.080 122.820 0.235 0.000 2.272 90 A HA 0.298 4.618 4.320 -0.000 0.000 0.275 90 A C 0.575 178.237 177.584 0.130 0.000 1.096 90 A CA -0.224 51.900 52.037 0.144 0.000 0.822 90 A CB 0.248 19.319 19.000 0.118 0.000 1.088 90 A HN 0.823 nan 8.150 nan 0.000 0.495 91 D N -0.523 119.932 120.400 0.092 0.000 2.201 91 D HA 0.079 4.719 4.640 -0.000 0.000 0.209 91 D C 0.063 176.404 176.300 0.068 0.000 0.961 91 D CA 1.125 55.172 54.000 0.077 0.000 0.861 91 D CB 0.294 41.130 40.800 0.059 0.000 0.997 91 D HN 0.535 nan 8.370 nan 0.000 0.486 92 E N 0.244 120.482 120.200 0.063 0.000 2.312 92 E HA 0.402 4.752 4.350 -0.000 0.000 0.267 92 E C -2.473 174.165 176.600 0.062 0.000 0.894 92 E CA -2.201 54.232 56.400 0.056 0.000 0.773 92 E CB 1.671 31.397 29.700 0.044 0.000 1.241 92 E HN -0.117 nan 8.360 nan 0.000 0.432 93 P HA 0.005 nan 4.420 nan 0.000 0.267 93 P C -0.262 177.068 177.300 0.050 0.000 1.200 93 P CA 0.011 63.149 63.100 0.063 0.000 0.772 93 P CB 0.514 32.249 31.700 0.058 0.000 0.855 94 K N 2.272 122.703 120.400 0.051 0.000 2.258 94 K HA 0.088 4.408 4.320 -0.000 0.000 0.264 94 K C 0.448 177.062 176.600 0.023 0.000 1.007 94 K CA -0.574 55.736 56.287 0.038 0.000 0.941 94 K CB 0.177 32.701 32.500 0.040 0.000 0.966 94 K HN 0.443 nan 8.250 nan 0.000 0.480 95 K N 1.145 121.555 120.400 0.017 0.000 2.440 95 K HA -0.072 4.248 4.320 -0.000 0.000 0.275 95 K C 0.893 177.491 176.600 -0.004 0.000 1.082 95 K CA 0.966 57.258 56.287 0.007 0.000 1.135 95 K CB -0.660 31.843 32.500 0.006 0.000 0.864 95 K HN 0.914 nan 8.250 nan 0.000 0.479 96 G N 2.436 111.230 108.800 -0.010 0.000 2.850 96 G HA2 -0.342 3.618 3.960 -0.000 0.000 0.207 96 G HA3 -0.342 3.618 3.960 -0.000 0.000 0.207 96 G C 0.323 175.198 174.900 -0.042 0.000 1.302 96 G CA 0.162 45.247 45.100 -0.026 0.000 0.832 96 G HN 1.076 nan 8.290 nan 0.000 0.543 97 T N 0.974 115.505 114.554 -0.039 0.000 2.795 97 T HA 0.482 4.832 4.350 -0.000 0.000 0.314 97 T C 0.500 175.181 174.700 -0.032 0.000 1.069 97 T CA 1.207 63.268 62.100 -0.064 0.000 1.071 97 T CB 0.991 69.846 68.868 -0.021 0.000 0.988 97 T HN 1.124 nan 8.240 nan 0.000 0.543 98 T N 0.423 114.954 114.554 -0.038 0.000 2.895 98 T HA 0.640 4.990 4.350 -0.000 0.000 0.283 98 T C 0.709 175.521 174.700 0.186 0.000 1.014 98 T CA -0.616 61.525 62.100 0.069 0.000 1.037 98 T CB 1.312 70.233 68.868 0.088 0.000 1.006 98 T HN 0.978 nan 8.240 nan 0.000 0.468 99 G N 0.616 109.502 108.800 0.142 0.000 2.503 99 G HA2 0.549 4.509 3.960 -0.000 0.000 0.257 99 G HA3 0.549 4.509 3.960 -0.000 0.000 0.257 99 G C -0.873 174.107 174.900 0.133 0.000 1.214 99 G CA -0.571 44.608 45.100 0.131 0.000 0.839 99 G HN 0.897 nan 8.290 nan 0.000 0.559 100 I N 1.036 121.652 120.570 0.077 0.000 2.619 100 I HA 0.302 4.472 4.170 -0.000 0.000 0.292 100 I C -0.773 175.338 176.117 -0.010 0.000 1.100 100 I CA -1.155 60.142 61.300 -0.004 0.000 1.043 100 I CB 2.071 39.971 38.000 -0.166 0.000 1.239 100 I HN 0.438 nan 8.210 nan 0.000 0.420 101 N N 7.920 126.643 118.700 0.038 0.000 2.497 101 N HA 0.229 4.969 4.740 -0.000 0.000 0.268 101 N C -2.044 173.417 175.510 -0.081 0.000 1.171 101 N CA -1.483 51.549 53.050 -0.029 0.000 0.948 101 N CB 1.793 40.291 38.487 0.018 0.000 1.069 101 N HN 0.378 nan 8.380 nan 0.000 0.460 102 P HA -0.121 nan 4.420 nan 0.000 0.218 102 P C 1.341 178.670 177.300 0.049 0.000 1.146 102 P CA 0.647 63.684 63.100 -0.104 0.000 0.813 102 P CB 0.396 31.840 31.700 -0.427 0.000 0.778 103 V N -2.092 117.779 119.914 -0.071 0.000 2.970 103 V HA -0.172 3.948 4.120 -0.000 0.000 0.260 103 V C 1.424 177.455 176.094 -0.104 0.000 1.100 103 V CA 1.557 63.795 62.300 -0.103 0.000 1.122 103 V CB -1.065 30.607 31.823 -0.252 0.000 0.721 103 V HN 0.084 nan 8.190 nan 0.000 0.483 104 Y N -1.791 118.505 120.300 -0.005 0.000 2.449 104 Y HA 0.170 4.720 4.550 -0.000 0.000 0.254 104 Y C 2.022 177.872 175.900 -0.083 0.000 1.140 104 Y CA -0.274 57.806 58.100 -0.033 0.000 1.272 104 Y CB -0.220 38.204 38.460 -0.059 0.000 1.114 104 Y HN 0.018 nan 8.280 nan 0.000 0.525 105 V N 0.004 119.929 119.914 0.017 0.000 2.282 105 V HA -0.338 3.782 4.120 -0.000 0.000 0.249 105 V C 2.190 178.249 176.094 -0.057 0.000 1.057 105 V CA 1.596 63.810 62.300 -0.144 0.000 1.032 105 V CB -0.473 31.079 31.823 -0.451 0.000 0.645 105 V HN 0.288 nan 8.190 nan 0.000 0.447 106 I N 0.030 120.634 120.570 0.057 0.000 2.252 106 I HA -0.154 4.016 4.170 -0.000 0.000 0.245 106 I C 2.576 178.648 176.117 -0.075 0.000 1.102 106 I CA 1.626 62.973 61.300 0.079 0.000 1.385 106 I CB -1.382 36.694 38.000 0.127 0.000 1.064 106 I HN 0.297 nan 8.210 nan 0.000 0.414 107 S N 0.414 116.095 115.700 -0.033 0.000 2.368 107 S HA -0.167 4.303 4.470 -0.000 0.000 0.225 107 S C 1.882 176.359 174.600 -0.205 0.000 1.030 107 S CA 0.966 59.101 58.200 -0.109 0.000 0.999 107 S CB -0.139 63.179 63.200 0.197 0.000 0.844 107 S HN 0.454 nan 8.310 nan 0.000 0.459 108 Q N 0.651 120.384 119.800 -0.112 0.000 2.084 108 Q HA -0.023 4.317 4.340 -0.000 0.000 0.202 108 Q C 2.470 178.365 176.000 -0.175 0.000 0.978 108 Q CA 1.042 56.758 55.803 -0.145 0.000 0.844 108 Q CB -0.785 27.826 28.738 -0.211 0.000 0.898 108 Q HN 0.426 nan 8.270 nan 0.000 0.426 109 V N 0.936 120.734 119.914 -0.194 0.000 2.307 109 V HA -0.218 3.902 4.120 -0.000 0.000 0.245 109 V C 2.321 178.284 176.094 -0.218 0.000 1.045 109 V CA 1.138 63.303 62.300 -0.225 0.000 1.024 109 V CB -0.491 31.140 31.823 -0.321 0.000 0.651 109 V HN 0.199 nan 8.190 nan 0.000 0.449 110 L N 1.087 122.125 121.223 -0.310 0.000 2.083 110 L HA -0.028 4.312 4.340 -0.000 0.000 0.209 110 L C 2.427 179.086 176.870 -0.352 0.000 1.083 110 L CA 2.216 56.801 54.840 -0.425 0.000 0.752 110 L CB -1.493 40.111 42.059 -0.758 0.000 0.899 110 L HN 0.361 nan 8.230 nan 0.000 0.433 111 G N -1.579 106.993 108.800 -0.380 0.000 2.534 111 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.217 111 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.217 111 G C 1.257 176.256 174.900 0.165 0.000 1.128 111 G CA 0.458 45.628 45.100 0.117 0.000 0.784 111 G HN 0.445 nan 8.290 nan 0.000 0.542 112 N N -1.199 117.567 118.700 0.110 0.000 2.118 112 N HA 0.108 4.848 4.740 -0.000 0.000 0.226 112 N C -0.413 175.229 175.510 0.219 0.000 1.305 112 N CA -0.104 53.013 53.050 0.112 0.000 0.890 112 N CB 1.113 39.600 38.487 -0.000 0.000 1.118 112 N HN 0.143 nan 8.380 nan 0.000 0.511 113 C N -0.047 119.341 119.300 0.147 0.000 2.595 113 C HA 0.568 5.028 4.460 -0.000 0.000 0.338 113 C C 1.927 176.901 174.990 -0.026 0.000 1.219 113 C CA -0.562 58.484 59.018 0.046 0.000 1.811 113 C CB 2.119 29.791 27.740 -0.114 0.000 2.313 113 C HN -0.026 nan 8.230 nan 0.000 0.499 114 V N 0.370 120.247 119.914 -0.061 0.000 2.996 114 V HA 0.120 4.240 4.120 -0.000 0.000 0.235 114 V C 1.090 177.125 176.094 -0.099 0.000 1.205 114 V CA 1.064 63.283 62.300 -0.134 0.000 1.225 114 V CB 0.003 31.753 31.823 -0.122 0.000 0.995 114 V HN 0.991 nan 8.190 nan 0.000 0.484 115 T N -1.505 113.003 114.554 -0.076 0.000 2.937 115 T HA 0.437 4.787 4.350 -0.000 0.000 0.283 115 T C 1.138 175.785 174.700 -0.088 0.000 1.012 115 T CA 0.266 62.326 62.100 -0.067 0.000 0.997 115 T CB 1.758 70.599 68.868 -0.045 0.000 1.136 115 T HN 0.159 nan 8.240 nan 0.000 0.551 116 V N -1.119 118.756 119.914 -0.065 0.000 2.407 116 V HA -0.114 4.006 4.120 -0.000 0.000 0.248 116 V C 1.934 177.977 176.094 -0.084 0.000 1.055 116 V CA 1.790 64.047 62.300 -0.072 0.000 1.049 116 V CB -1.059 30.751 31.823 -0.022 0.000 0.662 116 V HN 0.851 nan 8.190 nan 0.000 0.455 117 D N 0.662 121.027 120.400 -0.059 0.000 2.117 117 D HA -0.174 4.466 4.640 -0.000 0.000 0.197 117 D C 1.888 178.149 176.300 -0.065 0.000 0.987 117 D CA 1.843 55.812 54.000 -0.051 0.000 0.829 117 D CB -0.165 40.616 40.800 -0.033 0.000 0.961 117 D HN 0.493 nan 8.370 nan 0.000 0.460 118 D N 0.655 121.012 120.400 -0.071 0.000 2.116 118 D HA -0.129 4.511 4.640 -0.000 0.000 0.193 118 D C 2.365 178.597 176.300 -0.113 0.000 0.998 118 D CA 0.482 54.440 54.000 -0.071 0.000 0.836 118 D CB -0.445 40.319 40.800 -0.060 0.000 0.951 118 D HN 0.078 nan 8.370 nan 0.000 0.449 119 V N 1.253 121.050 119.914 -0.196 0.000 2.255 119 V HA -0.255 3.865 4.120 -0.000 0.000 0.247 119 V C 2.578 178.556 176.094 -0.194 0.000 1.051 119 V CA 1.378 63.489 62.300 -0.315 0.000 1.018 119 V CB -0.489 30.989 31.823 -0.574 0.000 0.641 119 V HN 0.184 nan 8.190 nan 0.000 0.445 120 I N -0.283 120.209 120.570 -0.130 0.000 2.208 120 I HA -0.287 3.883 4.170 -0.000 0.000 0.245 120 I C 2.578 178.668 176.117 -0.045 0.000 1.097 120 I CA 1.918 63.178 61.300 -0.065 0.000 1.363 120 I CB -0.359 37.616 38.000 -0.042 0.000 1.051 120 I HN 0.362 nan 8.210 nan 0.000 0.413 121 E N 1.082 121.253 120.200 -0.048 0.000 2.038 121 E HA -0.238 4.112 4.350 -0.000 0.000 0.195 121 E C 2.219 178.803 176.600 -0.026 0.000 1.000 121 E CA 1.291 57.670 56.400 -0.035 0.000 0.803 121 E CB 0.070 29.749 29.700 -0.035 0.000 0.750 121 E HN 0.137 nan 8.360 nan 0.000 0.448 122 K N 0.018 120.403 120.400 -0.025 0.000 2.113 122 K HA -0.170 4.150 4.320 -0.000 0.000 0.208 122 K C 1.840 178.505 176.600 0.108 0.000 1.047 122 K CA 0.747 57.051 56.287 0.027 0.000 0.928 122 K CB -0.216 32.296 32.500 0.020 0.000 0.716 122 K HN 0.174 nan 8.250 nan 0.000 0.446 123 L N 0.941 122.208 121.223 0.073 0.000 2.465 123 L HA -0.077 4.263 4.340 -0.000 0.000 0.224 123 L C 2.235 179.161 176.870 0.093 0.000 1.145 123 L CA 1.497 56.418 54.840 0.134 0.000 0.834 123 L CB -1.061 41.029 42.059 0.051 0.000 0.944 123 L HN 0.261 nan 8.230 nan 0.000 0.451 124 T N -4.688 109.879 114.554 0.021 0.000 3.035 124 T HA -0.086 4.264 4.350 -0.000 0.000 0.268 124 T C 1.605 176.269 174.700 -0.060 0.000 1.109 124 T CA 1.007 63.102 62.100 -0.009 0.000 1.119 124 T CB -0.395 68.460 68.868 -0.021 0.000 0.900 124 T HN 0.387 nan 8.240 nan 0.000 0.503 125 S N -0.733 114.873 115.700 -0.157 0.000 2.577 125 S HA 0.348 4.818 4.470 -0.000 0.000 0.219 125 S C -0.408 173.890 174.600 -0.503 0.000 0.962 125 S CA -0.914 57.088 58.200 -0.330 0.000 0.921 125 S CB -0.463 62.467 63.200 -0.451 0.000 0.789 125 S HN 0.534 nan 8.310 nan 0.000 0.497 126 Y N 0.608 120.904 120.300 -0.007 0.000 2.602 126 Y HA 0.675 5.225 4.550 -0.000 0.000 0.342 126 Y C 0.136 176.048 175.900 0.020 0.000 1.029 126 Y CA -1.109 56.991 58.100 0.000 0.000 1.080 126 Y CB 1.956 40.408 38.460 -0.013 0.000 1.284 126 Y HN -0.084 nan 8.280 nan 0.000 0.485 127 T N 2.823 117.511 114.554 0.223 0.000 2.949 127 T HA 0.394 4.744 4.350 -0.000 0.000 0.300 127 T C -1.024 173.762 174.700 0.143 0.000 0.988 127 T CA -0.659 61.534 62.100 0.156 0.000 0.993 127 T CB 0.526 69.463 68.868 0.116 0.000 0.984 127 T HN 0.268 nan 8.240 nan 0.000 0.442 128 L N 4.356 125.668 121.223 0.150 0.000 2.477 128 L HA 0.362 4.702 4.340 -0.000 0.000 0.272 128 L C -0.071 176.866 176.870 0.111 0.000 1.157 128 L CA 0.351 55.251 54.840 0.100 0.000 0.889 128 L CB 0.019 42.181 42.059 0.172 0.000 1.158 128 L HN 0.438 nan 8.230 nan 0.000 0.473 129 L N 2.886 124.119 121.223 0.017 0.000 2.322 129 L HA 0.412 4.752 4.340 -0.000 0.000 0.269 129 L C 0.800 177.678 176.870 0.013 0.000 1.012 129 L CA -0.694 54.183 54.840 0.063 0.000 0.815 129 L CB 0.996 43.090 42.059 0.059 0.000 1.295 129 L HN 0.508 nan 8.230 nan 0.000 0.438 130 N N 1.963 120.742 118.700 0.131 0.000 3.193 130 N HA -0.022 4.718 4.740 -0.000 0.000 0.312 130 N C -0.562 175.000 175.510 0.086 0.000 1.261 130 N CA 0.087 53.236 53.050 0.164 0.000 1.208 130 N CB 0.227 38.835 38.487 0.202 0.000 1.471 130 N HN 0.552 nan 8.380 nan 0.000 0.548 131 E N 0.662 120.875 120.200 0.022 0.000 2.174 131 E HA 0.401 4.751 4.350 -0.000 0.000 0.282 131 E C -0.523 176.083 176.600 0.008 0.000 0.992 131 E CA -0.674 55.739 56.400 0.022 0.000 0.803 131 E CB 1.229 30.937 29.700 0.013 0.000 1.090 131 E HN 0.346 nan 8.360 nan 0.000 0.396 132 A N 4.352 127.191 122.820 0.032 0.000 2.251 132 A HA 0.358 4.678 4.320 -0.000 0.000 0.278 132 A C -0.223 177.339 177.584 -0.036 0.000 1.206 132 A CA -0.430 51.618 52.037 0.018 0.000 0.822 132 A CB 0.398 19.435 19.000 0.061 0.000 1.187 132 A HN 0.875 nan 8.150 nan 0.000 0.504 133 N N -1.369 117.286 118.700 -0.075 0.000 2.331 133 N HA 0.269 5.009 4.740 -0.000 0.000 0.280 133 N C -0.025 175.437 175.510 -0.080 0.000 1.155 133 N CA -0.166 52.830 53.050 -0.091 0.000 0.822 133 N CB 1.430 39.828 38.487 -0.148 0.000 1.619 133 N HN 0.641 nan 8.380 nan 0.000 0.476 134 I N -1.607 118.933 120.570 -0.049 0.000 3.083 134 I HA -0.028 4.142 4.170 -0.000 0.000 0.273 134 I C 0.985 177.080 176.117 -0.036 0.000 1.297 134 I CA 0.574 61.858 61.300 -0.028 0.000 1.452 134 I CB -0.164 37.830 38.000 -0.009 0.000 1.078 134 I HN 0.394 nan 8.210 nan 0.000 0.484 135 I N 0.510 121.041 120.570 -0.065 0.000 2.339 135 I HA -0.067 4.103 4.170 -0.000 0.000 0.245 135 I C 2.118 178.192 176.117 -0.072 0.000 1.096 135 I CA 1.214 62.481 61.300 -0.054 0.000 1.408 135 I CB -0.825 37.140 38.000 -0.058 0.000 1.092 135 I HN 0.314 nan 8.210 nan 0.000 0.423 136 L N 0.083 121.190 121.223 -0.194 0.000 2.408 136 L HA 0.294 4.634 4.340 -0.000 0.000 0.215 136 L C 1.734 178.451 176.870 -0.255 0.000 1.081 136 L CA 1.215 55.853 54.840 -0.337 0.000 0.840 136 L CB -1.043 40.526 42.059 -0.818 0.000 1.002 136 L HN 0.481 nan 8.230 nan 0.000 0.468 137 G N -0.289 108.411 108.800 -0.167 0.000 2.175 137 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.244 137 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.244 137 G C 0.286 175.283 174.900 0.163 0.000 0.982 137 G CA 0.369 45.497 45.100 0.047 0.000 0.641 137 G HN 0.344 nan 8.290 nan 0.000 0.527 138 F N -2.265 117.723 119.950 0.064 0.000 2.745 138 F HA 0.851 5.378 4.527 -0.000 0.000 0.316 138 F C -0.186 175.652 175.800 0.064 0.000 1.155 138 F CA -1.643 56.396 58.000 0.066 0.000 0.937 138 F CB 0.898 39.946 39.000 0.080 0.000 1.361 138 F HN 0.672 nan 8.300 nan 0.000 0.472 139 A N 2.709 125.702 122.820 0.287 0.000 2.310 139 A HA 0.614 4.934 4.320 -0.000 0.000 0.300 139 A C -2.554 175.261 177.584 0.385 0.000 1.269 139 A CA -1.671 50.474 52.037 0.180 0.000 0.909 139 A CB -0.759 18.329 19.000 0.146 0.000 1.144 139 A HN 0.500 nan 8.150 nan 0.000 0.540 140 P HA 0.148 nan 4.420 nan 0.000 0.268 140 P C -2.788 174.583 177.300 0.119 0.000 1.205 140 P CA -1.068 62.177 63.100 0.241 0.000 0.771 140 P CB 0.106 31.859 31.700 0.089 0.000 0.858 141 P HA 0.190 nan 4.420 nan 0.000 0.276 141 P C -0.875 176.297 177.300 -0.213 0.000 1.264 141 P CA 0.220 63.225 63.100 -0.158 0.000 0.769 141 P CB 0.454 31.977 31.700 -0.295 0.000 0.840 142 L N 4.185 125.448 121.223 0.067 0.000 2.376 142 L HA 0.545 4.885 4.340 -0.000 0.000 0.258 142 L C 0.458 177.287 176.870 -0.067 0.000 1.013 142 L CA -1.017 53.791 54.840 -0.053 0.000 0.822 142 L CB 1.709 43.676 42.059 -0.153 0.000 1.388 142 L HN 0.600 nan 8.230 nan 0.000 0.413 143 H N -1.081 117.744 119.070 -0.409 0.000 2.855 143 H HA 0.800 5.356 4.556 -0.000 0.000 0.363 143 H C -1.639 173.268 175.328 -0.701 0.000 1.185 143 H CA -0.900 54.821 56.048 -0.545 0.000 1.174 143 H CB 1.915 31.222 29.762 -0.758 0.000 1.857 143 H HN 0.379 nan 8.280 nan 0.000 0.565 144 Y N -0.446 119.798 120.300 -0.092 0.000 2.545 144 Y HA 0.467 5.017 4.550 -0.000 0.000 0.348 144 Y C -0.022 175.644 175.900 -0.390 0.000 1.002 144 Y CA -0.950 57.013 58.100 -0.228 0.000 1.039 144 Y CB 2.755 41.163 38.460 -0.087 0.000 1.271 144 Y HN 0.831 nan 8.280 nan 0.000 0.467 145 T N 2.101 116.365 114.554 -0.483 0.000 2.893 145 T HA 0.790 5.140 4.350 -0.000 0.000 0.293 145 T C -1.796 172.399 174.700 -0.842 0.000 1.027 145 T CA -0.545 61.275 62.100 -0.467 0.000 0.988 145 T CB 0.421 69.115 68.868 -0.291 0.000 1.043 145 T HN 0.383 nan 8.240 nan 0.000 0.461 146 F N 1.537 121.370 119.950 -0.194 0.000 2.578 146 F HA 0.638 5.165 4.527 -0.000 0.000 0.311 146 F C 0.168 175.848 175.800 -0.199 0.000 1.094 146 F CA -0.675 57.191 58.000 -0.224 0.000 0.923 146 F CB 2.951 41.866 39.000 -0.141 0.000 1.230 146 F HN 0.449 nan 8.300 nan 0.000 0.450 147 T N 1.545 116.084 114.554 -0.026 0.000 3.011 147 T HA 0.245 4.595 4.350 -0.000 0.000 0.303 147 T C -0.964 173.740 174.700 0.007 0.000 0.997 147 T CA -0.789 61.300 62.100 -0.018 0.000 1.007 147 T CB 1.485 70.338 68.868 -0.025 0.000 1.017 147 T HN 0.330 nan 8.240 nan 0.000 0.443 148 D N 1.437 121.843 120.400 0.009 0.000 2.354 148 D HA 0.298 4.938 4.640 -0.000 0.000 0.238 148 D C 1.411 177.714 176.300 0.005 0.000 1.250 148 D CA -0.175 53.824 54.000 -0.002 0.000 0.911 148 D CB 0.775 41.571 40.800 -0.006 0.000 1.163 148 D HN 0.576 nan 8.370 nan 0.000 0.456 149 A N 0.407 123.224 122.820 -0.005 0.000 1.969 149 A HA -0.145 4.175 4.320 -0.000 0.000 0.218 149 A C 2.007 179.594 177.584 0.005 0.000 1.169 149 A CA 1.887 53.925 52.037 0.001 0.000 0.635 149 A CB -0.527 18.467 19.000 -0.010 0.000 0.810 149 A HN 0.509 nan 8.150 nan 0.000 0.445 150 S N -1.883 113.817 115.700 -0.000 0.000 2.481 150 S HA 0.299 4.769 4.470 -0.000 0.000 0.231 150 S C 1.535 176.139 174.600 0.007 0.000 0.996 150 S CA 1.298 59.499 58.200 0.002 0.000 0.942 150 S CB -0.336 62.863 63.200 -0.002 0.000 0.768 150 S HN 1.898 nan 8.310 nan 0.000 0.520 151 G N 0.320 109.128 108.800 0.012 0.000 2.176 151 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.232 151 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.232 151 G C -0.225 174.684 174.900 0.015 0.000 0.986 151 G CA 0.079 45.190 45.100 0.018 0.000 0.643 151 G HN 0.585 nan 8.290 nan 0.000 0.522 152 E N 0.943 121.148 120.200 0.009 0.000 2.316 152 E HA 0.533 4.883 4.350 -0.000 0.000 0.275 152 E C -0.397 176.207 176.600 0.007 0.000 1.029 152 E CA 0.081 56.484 56.400 0.006 0.000 0.871 152 E CB 0.708 30.408 29.700 0.001 0.000 1.022 152 E HN 0.184 nan 8.360 nan 0.000 0.418 153 S N 3.353 119.054 115.700 0.002 0.000 2.513 153 S HA 0.561 5.030 4.470 -0.000 0.000 0.299 153 S C -0.289 174.297 174.600 -0.023 0.000 1.087 153 S CA -0.726 57.471 58.200 -0.006 0.000 1.012 153 S CB 0.896 64.091 63.200 -0.009 0.000 1.044 153 S HN 0.512 nan 8.310 nan 0.000 0.485 154 I N -0.970 119.597 120.570 -0.004 0.000 3.108 154 I HA 0.910 5.080 4.170 -0.000 0.000 0.312 154 I C -1.346 174.754 176.117 -0.028 0.000 1.095 154 I CA -1.189 60.105 61.300 -0.009 0.000 1.000 154 I CB 1.909 39.938 38.000 0.048 0.000 1.229 154 I HN 0.310 nan 8.210 nan 0.000 0.454 155 V N 3.325 123.223 119.914 -0.026 0.000 2.623 155 V HA 0.488 4.608 4.120 -0.000 0.000 0.304 155 V C -0.583 175.580 176.094 0.117 0.000 1.054 155 V CA -0.257 62.030 62.300 -0.022 0.000 0.882 155 V CB 1.910 33.649 31.823 -0.141 0.000 1.002 155 V HN 0.525 nan 8.190 nan 0.000 0.424 156 I N 4.186 124.855 120.570 0.165 0.000 2.362 156 I HA 0.475 4.645 4.170 -0.000 0.000 0.289 156 I C -0.145 176.126 176.117 0.256 0.000 0.994 156 I CA -0.169 61.271 61.300 0.234 0.000 1.158 156 I CB 1.703 39.892 38.000 0.315 0.000 1.315 156 I HN 0.584 nan 8.210 nan 0.000 0.451 157 E N 8.002 128.345 120.200 0.239 0.000 2.185 157 E HA 0.308 4.658 4.350 -0.000 0.000 0.261 157 E C -2.379 174.439 176.600 0.363 0.000 0.879 157 E CA -1.891 54.665 56.400 0.260 0.000 0.756 157 E CB 1.694 31.536 29.700 0.236 0.000 1.152 157 E HN 0.244 nan 8.360 nan 0.000 0.416 158 P HA 0.073 nan 4.420 nan 0.000 0.252 158 P C -0.842 176.632 177.300 0.290 0.000 1.727 158 P CA -0.141 63.175 63.100 0.360 0.000 1.134 158 P CB 0.373 32.342 31.700 0.449 0.000 1.876 159 D N 1.817 122.379 120.400 0.270 0.000 2.383 159 D HA 0.076 4.716 4.640 -0.000 0.000 0.248 159 D C 1.446 177.809 176.300 0.105 0.000 1.170 159 D CA -0.475 53.653 54.000 0.214 0.000 0.977 159 D CB 1.367 42.316 40.800 0.248 0.000 1.120 159 D HN 0.109 nan 8.370 nan 0.000 0.481 160 K N -0.106 120.329 120.400 0.058 0.000 2.063 160 K HA -0.135 4.185 4.320 -0.000 0.000 0.208 160 K C 1.413 178.037 176.600 0.041 0.000 1.048 160 K CA 1.437 57.731 56.287 0.012 0.000 0.928 160 K CB -0.203 32.283 32.500 -0.023 0.000 0.713 160 K HN 0.548 nan 8.250 nan 0.000 0.442 161 T N -2.065 112.528 114.554 0.066 0.000 3.194 161 T HA 0.295 4.645 4.350 -0.000 0.000 0.251 161 T C 0.700 175.446 174.700 0.077 0.000 1.132 161 T CA 0.273 62.412 62.100 0.066 0.000 1.028 161 T CB 0.178 69.088 68.868 0.071 0.000 0.976 161 T HN 0.413 nan 8.240 nan 0.000 0.535 162 G N 1.101 109.957 108.800 0.094 0.000 2.408 162 G HA2 0.061 4.021 3.960 -0.000 0.000 0.682 162 G HA3 0.061 4.021 3.960 -0.000 0.000 0.682 162 G C -0.929 174.051 174.900 0.133 0.000 1.303 162 G CA -0.879 44.283 45.100 0.104 0.000 0.966 162 G HN 0.281 nan 8.290 nan 0.000 0.560 163 I N 1.405 122.056 120.570 0.134 0.000 2.662 163 I HA 0.177 4.347 4.170 -0.000 0.000 0.285 163 I C 1.047 177.230 176.117 0.109 0.000 1.161 163 I CA 0.806 62.196 61.300 0.150 0.000 1.415 163 I CB 0.195 38.275 38.000 0.134 0.000 1.385 163 I HN 0.470 nan 8.210 nan 0.000 0.552 164 T N 7.601 122.226 114.554 0.119 0.000 2.794 164 T HA 0.531 4.881 4.350 -0.000 0.000 0.280 164 T C 0.153 174.814 174.700 -0.064 0.000 0.987 164 T CA -0.467 61.646 62.100 0.022 0.000 0.993 164 T CB 1.512 70.419 68.868 0.064 0.000 0.939 164 T HN 0.172 nan 8.240 nan 0.000 0.449 165 I N 3.705 124.167 120.570 -0.180 0.000 2.404 165 I HA 0.328 4.498 4.170 -0.000 0.000 0.293 165 I C -0.031 175.864 176.117 -0.371 0.000 0.992 165 I CA -0.742 60.462 61.300 -0.160 0.000 1.149 165 I CB 1.502 39.465 38.000 -0.062 0.000 1.315 165 I HN 0.595 nan 8.210 nan 0.000 0.446 166 H N 5.978 125.047 119.070 -0.003 0.000 2.587 166 H HA 0.447 5.003 4.556 -0.000 0.000 0.325 166 H C -0.286 174.985 175.328 -0.094 0.000 1.012 166 H CA -0.556 55.456 56.048 -0.060 0.000 1.213 166 H CB 1.904 31.541 29.762 -0.209 0.000 1.431 166 H HN 0.379 nan 8.280 nan 0.000 0.492 167 R N 2.204 122.729 120.500 0.040 0.000 2.486 167 R HA 0.137 4.477 4.340 -0.000 0.000 0.286 167 R C 0.090 176.396 176.300 0.009 0.000 0.999 167 R CA -0.930 55.178 56.100 0.012 0.000 0.993 167 R CB 1.499 31.807 30.300 0.013 0.000 1.084 167 R HN 0.692 nan 8.270 nan 0.000 0.487 168 K N -0.198 120.199 120.400 -0.005 0.000 4.789 168 K HA -0.229 4.091 4.320 -0.000 0.000 0.290 168 K C -0.213 176.391 176.600 0.006 0.000 0.798 168 K CA 0.994 57.281 56.287 0.000 0.000 0.860 168 K CB -1.615 30.892 32.500 0.013 0.000 1.852 168 K HN 0.799 nan 8.250 nan 0.000 0.413 169 T N -1.049 113.480 114.554 -0.043 0.000 2.867 169 T HA 0.455 4.805 4.350 -0.000 0.000 0.286 169 T C 1.620 176.363 174.700 0.072 0.000 1.022 169 T CA -0.370 61.712 62.100 -0.030 0.000 0.933 169 T CB 0.621 69.252 68.868 -0.394 0.000 1.280 169 T HN 0.599 nan 8.240 nan 0.000 0.566 170 I N -2.347 118.339 120.570 0.195 0.000 3.444 170 I HA 0.411 4.581 4.170 -0.000 0.000 0.287 170 I C 1.423 177.575 176.117 0.057 0.000 1.302 170 I CA 0.126 61.495 61.300 0.115 0.000 1.368 170 I CB -1.070 37.000 38.000 0.117 0.000 1.048 170 I HN 1.009 nan 8.210 nan 0.000 0.487 171 G N 1.297 110.131 108.800 0.057 0.000 2.212 171 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.255 171 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.255 171 G C -0.178 174.727 174.900 0.009 0.000 1.062 171 G CA 0.115 45.237 45.100 0.036 0.000 0.815 171 G HN 0.370 nan 8.290 nan 0.000 0.497 172 V N 0.805 120.714 119.914 -0.009 0.000 2.841 172 V HA 0.914 5.034 4.120 -0.000 0.000 0.310 172 V C 0.139 176.165 176.094 -0.114 0.000 1.090 172 V CA -0.707 61.469 62.300 -0.206 0.000 0.930 172 V CB 2.261 33.744 31.823 -0.566 0.000 1.014 172 V HN 0.515 nan 8.190 nan 0.000 0.425 173 M N 3.602 123.114 119.600 -0.147 0.000 2.323 173 M HA 0.355 4.835 4.480 -0.000 0.000 0.278 173 M C -0.371 175.935 176.300 0.010 0.000 1.069 173 M CA -0.053 55.262 55.300 0.025 0.000 0.950 173 M CB 2.190 34.781 32.600 -0.016 0.000 1.879 173 M HN 0.999 nan 8.290 nan 0.000 0.491 174 T N 1.950 116.573 114.554 0.115 0.000 1.594 174 T HA 0.587 4.937 4.350 -0.000 0.000 0.179 174 T C 0.194 175.073 174.700 0.299 0.000 0.686 174 T CA -0.046 62.142 62.100 0.146 0.000 1.183 174 T CB 0.686 69.627 68.868 0.122 0.000 3.378 174 T HN 0.684 nan 8.240 nan 0.000 0.412 175 N N 0.070 118.924 118.700 0.257 0.000 3.178 175 N HA 0.585 5.325 4.740 -0.000 0.000 0.352 175 N C -0.815 174.832 175.510 0.228 0.000 1.423 175 N CA -0.858 52.325 53.050 0.222 0.000 0.698 175 N CB 0.726 39.337 38.487 0.207 0.000 1.400 175 N HN 0.521 nan 8.380 nan 0.000 0.586 176 S N 1.640 117.461 115.700 0.203 0.000 2.584 176 S HA 0.188 4.658 4.470 -0.000 0.000 0.270 176 S C -2.049 172.614 174.600 0.106 0.000 1.346 176 S CA -0.715 57.575 58.200 0.149 0.000 1.018 176 S CB 0.408 63.678 63.200 0.117 0.000 0.899 176 S HN 0.366 nan 8.310 nan 0.000 0.542 177 P HA 0.248 nan 4.420 nan 0.000 0.341 177 P C 0.316 177.452 177.300 -0.274 0.000 1.332 177 P CA -0.412 62.245 63.100 -0.738 0.000 0.769 177 P CB -0.202 30.907 31.700 -0.986 0.000 1.726 178 G N -1.850 106.735 108.800 -0.359 0.000 2.554 178 G HA2 -0.069 3.891 3.960 -0.000 0.000 0.238 178 G HA3 -0.069 3.891 3.960 -0.000 0.000 0.238 178 G C 0.469 175.453 174.900 0.140 0.000 1.259 178 G CA -0.154 44.987 45.100 0.068 0.000 0.843 178 G HN 0.473 nan 8.290 nan 0.000 0.582 179 Y N 0.567 120.860 120.300 -0.012 0.000 2.114 179 Y HA -0.272 4.278 4.550 -0.000 0.000 0.282 179 Y C 2.684 178.446 175.900 -0.229 0.000 1.165 179 Y CA 2.737 60.718 58.100 -0.199 0.000 1.148 179 Y CB -0.081 38.074 38.460 -0.508 0.000 0.972 179 Y HN 0.716 nan 8.280 nan 0.000 0.504 180 E N -0.653 119.395 120.200 -0.253 0.000 2.118 180 E HA -0.298 4.052 4.350 -0.000 0.000 0.195 180 E C 2.009 178.499 176.600 -0.183 0.000 0.992 180 E CA 1.791 58.092 56.400 -0.166 0.000 0.804 180 E CB -0.706 29.057 29.700 0.104 0.000 0.741 180 E HN 0.667 nan 8.360 nan 0.000 0.458 181 W N 0.766 121.903 121.300 -0.271 0.000 2.333 181 W HA -0.245 4.415 4.660 -0.000 0.000 0.316 181 W C 2.238 178.486 176.519 -0.453 0.000 1.215 181 W CA 2.228 59.380 57.345 -0.321 0.000 1.278 181 W CB -0.281 28.974 29.460 -0.342 0.000 1.154 181 W HN 0.237 nan 8.180 nan 0.000 0.486 182 H N -0.575 118.348 119.070 -0.244 0.000 2.353 182 H HA -0.209 4.347 4.556 -0.000 0.000 0.300 182 H C 2.094 176.920 175.328 -0.837 0.000 1.090 182 H CA 2.038 57.657 56.048 -0.715 0.000 1.327 182 H CB -0.821 27.991 29.762 -1.584 0.000 1.383 182 H HN 0.395 nan 8.280 nan 0.000 0.508 183 Q N 0.434 119.820 119.800 -0.690 0.000 2.084 183 Q HA -0.120 4.220 4.340 -0.000 0.000 0.202 183 Q C 1.926 177.734 176.000 -0.319 0.000 0.978 183 Q CA 1.749 57.264 55.803 -0.479 0.000 0.844 183 Q CB 0.180 28.585 28.738 -0.555 0.000 0.898 183 Q HN 0.306 nan 8.270 nan 0.000 0.426 184 T N 0.802 115.127 114.554 -0.382 0.000 2.746 184 T HA -0.153 4.197 4.350 -0.000 0.000 0.267 184 T C 1.502 175.969 174.700 -0.388 0.000 1.039 184 T CA 1.292 63.186 62.100 -0.344 0.000 1.142 184 T CB -0.394 68.252 68.868 -0.370 0.000 0.866 184 T HN 0.446 nan 8.240 nan 0.000 0.444 185 N N 0.737 119.071 118.700 -0.610 0.000 2.137 185 N HA -0.106 4.634 4.740 -0.000 0.000 0.190 185 N C 1.836 177.305 175.510 -0.068 0.000 1.017 185 N CA 0.883 53.648 53.050 -0.476 0.000 0.859 185 N CB -0.216 37.825 38.487 -0.743 0.000 1.002 185 N HN 0.343 nan 8.380 nan 0.000 0.428 186 L N 0.885 122.095 121.223 -0.021 0.000 2.089 186 L HA -0.225 4.115 4.340 -0.000 0.000 0.213 186 L C 2.528 179.540 176.870 0.237 0.000 1.079 186 L CA 1.376 56.336 54.840 0.199 0.000 0.758 186 L CB -0.423 41.701 42.059 0.109 0.000 0.891 186 L HN 0.183 nan 8.230 nan 0.000 0.433 187 R N -0.179 120.366 120.500 0.075 0.000 2.127 187 R HA -0.161 4.179 4.340 -0.000 0.000 0.238 187 R C 2.342 178.656 176.300 0.024 0.000 1.134 187 R CA 1.282 57.410 56.100 0.046 0.000 0.975 187 R CB -0.518 29.765 30.300 -0.029 0.000 0.865 187 R HN 0.407 nan 8.270 nan 0.000 0.447 188 A N -0.224 122.592 122.820 -0.007 0.000 2.121 188 A HA -0.108 4.212 4.320 -0.000 0.000 0.218 188 A C 0.777 178.136 177.584 -0.375 0.000 1.154 188 A CA 0.922 52.844 52.037 -0.192 0.000 0.679 188 A CB -0.123 18.730 19.000 -0.246 0.000 0.795 188 A HN 0.351 nan 8.150 nan 0.000 0.458 189 Y N -0.576 119.685 120.300 -0.066 0.000 2.660 189 Y HA 0.240 4.790 4.550 -0.000 0.000 0.254 189 Y C 1.589 177.370 175.900 -0.198 0.000 1.176 189 Y CA -0.474 57.505 58.100 -0.201 0.000 1.195 189 Y CB -0.291 37.951 38.460 -0.363 0.000 1.190 189 Y HN 0.435 nan 8.280 nan 0.000 0.535 190 I N -2.785 117.857 120.570 0.121 0.000 2.700 190 I HA -0.023 4.147 4.170 -0.000 0.000 0.261 190 I C 1.918 178.109 176.117 0.125 0.000 1.219 190 I CA 1.597 63.027 61.300 0.217 0.000 1.463 190 I CB -0.280 37.826 38.000 0.177 0.000 1.092 190 I HN 0.191 nan 8.210 nan 0.000 0.452 191 G N 1.221 110.027 108.800 0.010 0.000 2.920 191 G HA2 0.118 4.078 3.960 -0.000 0.000 0.208 191 G HA3 0.118 4.078 3.960 -0.000 0.000 0.208 191 G C 0.659 175.541 174.900 -0.031 0.000 1.159 191 G CA -0.093 45.001 45.100 -0.010 0.000 0.784 191 G HN 0.259 nan 8.290 nan 0.000 0.535 192 V N 2.564 122.426 119.914 -0.085 0.000 2.364 192 V HA 0.366 4.486 4.120 -0.000 0.000 0.252 192 V C 0.752 176.855 176.094 0.015 0.000 1.075 192 V CA 0.382 62.613 62.300 -0.114 0.000 1.033 192 V CB -0.217 31.378 31.823 -0.379 0.000 1.116 192 V HN 0.422 nan 8.190 nan 0.000 0.488 193 T N 2.960 117.502 114.554 -0.020 0.000 2.888 193 T HA 0.545 4.895 4.350 -0.000 0.000 0.288 193 T C -2.241 172.338 174.700 -0.201 0.000 1.063 193 T CA -2.000 59.983 62.100 -0.196 0.000 1.010 193 T CB 2.327 71.103 68.868 -0.153 0.000 1.214 193 T HN 0.247 nan 8.240 nan 0.000 0.533 194 P HA 0.106 nan 4.420 nan 0.000 0.229 194 P C -0.329 176.895 177.300 -0.128 0.000 1.160 194 P CA 0.425 63.390 63.100 -0.225 0.000 0.777 194 P CB -0.245 31.294 31.700 -0.268 0.000 0.814 195 N N 0.826 119.458 118.700 -0.113 0.000 2.498 195 N HA 0.275 5.015 4.740 -0.000 0.000 0.287 195 N C -2.493 172.988 175.510 -0.049 0.000 1.097 195 N CA -1.880 51.130 53.050 -0.068 0.000 0.973 195 N CB -0.217 38.237 38.487 -0.053 0.000 1.153 195 N HN 0.053 nan 8.380 nan 0.000 0.472 196 P HA 0.173 nan 4.420 nan 0.000 0.271 196 P C -2.444 174.836 177.300 -0.034 0.000 1.218 196 P CA -0.948 62.130 63.100 -0.036 0.000 0.780 196 P CB -0.168 31.514 31.700 -0.031 0.000 0.901 197 P HA 0.187 nan 4.420 nan 0.000 0.271 197 P C -0.093 177.187 177.300 -0.034 0.000 1.218 197 P CA -0.133 62.944 63.100 -0.039 0.000 0.780 197 P CB 0.678 32.347 31.700 -0.050 0.000 0.901 198 Q N 0.776 120.560 119.800 -0.028 0.000 2.421 198 Q HA 0.082 4.422 4.340 -0.000 0.000 0.255 198 Q C -0.035 175.949 176.000 -0.026 0.000 1.013 198 Q CA -0.106 55.683 55.803 -0.023 0.000 0.895 198 Q CB 0.400 29.126 28.738 -0.019 0.000 1.271 198 Q HN 0.425 nan 8.270 nan 0.000 0.460 199 D N 1.227 121.614 120.400 -0.022 0.000 2.362 199 D HA 0.262 4.902 4.640 -0.000 0.000 0.242 199 D C 0.010 176.298 176.300 -0.020 0.000 1.132 199 D CA 0.184 54.172 54.000 -0.022 0.000 0.907 199 D CB 0.549 41.340 40.800 -0.014 0.000 1.195 199 D HN 0.407 nan 8.370 nan 0.000 0.429 200 I N -3.155 117.402 120.570 -0.021 0.000 3.294 200 I HA 0.570 4.740 4.170 -0.000 0.000 0.311 200 I C -0.568 175.541 176.117 -0.014 0.000 1.111 200 I CA -1.059 60.230 61.300 -0.019 0.000 0.976 200 I CB 1.807 39.793 38.000 -0.023 0.000 1.260 200 I HN 0.028 nan 8.210 nan 0.000 0.474 201 M N 1.985 121.578 119.600 -0.012 0.000 2.591 201 M HA 0.518 4.998 4.480 -0.000 0.000 0.306 201 M C -1.304 174.992 176.300 -0.008 0.000 1.190 201 M CA -0.511 54.785 55.300 -0.008 0.000 0.889 201 M CB 2.572 35.169 32.600 -0.006 0.000 1.728 201 M HN 0.576 nan 8.290 nan 0.000 0.458 202 M N 1.774 121.371 119.600 -0.005 0.000 2.007 202 M HA 0.345 4.825 4.480 -0.000 0.000 0.285 202 M C 0.494 176.793 176.300 -0.002 0.000 0.893 202 M CA -0.051 55.246 55.300 -0.005 0.000 0.925 202 M CB 1.400 33.997 32.600 -0.004 0.000 1.568 202 M HN 1.085 nan 8.290 nan 0.000 0.414 203 G N 2.714 111.512 108.800 -0.003 0.000 2.601 203 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.306 203 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.306 203 G C 0.307 175.206 174.900 -0.001 0.000 1.172 203 G CA 0.658 45.757 45.100 -0.002 0.000 0.966 203 G HN 0.632 nan 8.290 nan 0.000 0.542 204 D N 0.926 121.326 120.400 0.000 0.000 2.369 204 D HA 0.241 4.881 4.640 -0.000 0.000 0.211 204 D C 0.937 177.239 176.300 0.002 0.000 1.077 204 D CA -0.058 53.942 54.000 0.001 0.000 0.842 204 D CB 0.342 41.143 40.800 0.001 0.000 0.947 204 D HN 0.286 nan 8.370 nan 0.000 0.509 205 L N 1.853 123.078 121.223 0.003 0.000 2.313 205 L HA 0.123 4.463 4.340 -0.000 0.000 0.282 205 L C -0.235 176.637 176.870 0.004 0.000 1.092 205 L CA -0.147 54.696 54.840 0.005 0.000 0.831 205 L CB 0.833 42.895 42.059 0.006 0.000 1.159 205 L HN -0.268 nan 8.230 nan 0.000 0.442 206 D N 6.392 126.796 120.400 0.007 0.000 2.277 206 D HA 0.320 4.960 4.640 -0.000 0.000 0.249 206 D C -0.364 175.942 176.300 0.009 0.000 1.134 206 D CA 0.046 54.049 54.000 0.005 0.000 0.863 206 D CB 1.849 42.654 40.800 0.007 0.000 1.143 206 D HN 0.364 nan 8.370 nan 0.000 0.458 207 L N 1.953 123.176 121.223 0.000 0.000 2.325 207 L HA 0.373 4.713 4.340 -0.000 0.000 0.281 207 L C 0.368 177.230 176.870 -0.014 0.000 1.004 207 L CA -0.312 54.525 54.840 -0.004 0.000 0.823 207 L CB 2.136 44.185 42.059 -0.018 0.000 1.236 207 L HN 0.181 nan 8.230 nan 0.000 0.415 208 T N 2.707 117.257 114.554 -0.005 0.000 2.903 208 T HA 0.597 4.947 4.350 -0.000 0.000 0.299 208 T C -2.528 172.157 174.700 -0.024 0.000 1.093 208 T CA -1.246 60.848 62.100 -0.010 0.000 1.002 208 T CB 1.892 70.768 68.868 0.014 0.000 1.127 208 T HN 0.265 nan 8.240 nan 0.000 0.488 209 P HA 0.172 nan 4.420 nan 0.000 0.268 209 P C 0.424 177.766 177.300 0.071 0.000 1.208 209 P CA -0.243 62.809 63.100 -0.080 0.000 0.777 209 P CB 0.229 31.899 31.700 -0.049 0.000 0.875 210 F N 0.318 120.264 119.950 -0.007 0.000 2.269 210 F HA 0.041 4.568 4.527 -0.000 0.000 0.301 210 F C 1.877 177.671 175.800 -0.010 0.000 1.082 210 F CA 1.585 59.581 58.000 -0.007 0.000 1.360 210 F CB -1.056 37.941 39.000 -0.006 0.000 1.041 210 F HN 0.525 nan 8.300 nan 0.000 0.512 211 G N -1.783 107.114 108.800 0.162 0.000 3.183 211 G HA2 0.278 4.238 3.960 -0.000 0.000 0.140 211 G HA3 0.278 4.238 3.960 -0.000 0.000 0.140 211 G C -0.978 173.945 174.900 0.039 0.000 1.209 211 G CA -0.359 44.789 45.100 0.080 0.000 1.438 211 G HN 0.020 nan 8.290 nan 0.000 0.700 212 Q N -0.997 118.818 119.800 0.025 0.000 2.333 212 Q HA 0.592 4.932 4.340 -0.000 0.000 0.266 212 Q C 0.769 176.768 176.000 -0.002 0.000 1.053 212 Q CA 0.693 56.495 55.803 -0.001 0.000 0.890 212 Q CB 1.571 30.299 28.738 -0.016 0.000 1.337 212 Q HN 1.847 nan 8.270 nan 0.000 0.474 213 G N -0.359 108.430 108.800 -0.018 0.000 2.234 213 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.235 213 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.235 213 G C 0.846 175.748 174.900 0.004 0.000 0.997 213 G CA 0.711 45.806 45.100 -0.009 0.000 0.623 213 G HN 0.885 nan 8.290 nan 0.000 0.514 214 A N 0.786 123.597 122.820 -0.015 0.000 2.125 214 A HA 0.375 4.695 4.320 -0.000 0.000 0.219 214 A C 2.660 180.230 177.584 -0.022 0.000 1.156 214 A CA 2.047 54.066 52.037 -0.030 0.000 0.671 214 A CB -0.841 18.120 19.000 -0.065 0.000 0.794 214 A HN 1.660 nan 8.150 nan 0.000 0.459 215 G N -0.427 108.363 108.800 -0.016 0.000 2.470 215 G HA2 0.032 3.992 3.960 -0.000 0.000 0.220 215 G HA3 0.032 3.992 3.960 -0.000 0.000 0.220 215 G C 1.258 176.166 174.900 0.013 0.000 1.121 215 G CA 0.998 46.088 45.100 -0.016 0.000 0.766 215 G HN 0.692 nan 8.290 nan 0.000 0.553 216 G N -0.122 108.716 108.800 0.063 0.000 2.920 216 G HA2 0.219 4.179 3.960 -0.000 0.000 0.208 216 G HA3 0.219 4.179 3.960 -0.000 0.000 0.208 216 G C 0.600 175.522 174.900 0.038 0.000 1.159 216 G CA -0.425 44.739 45.100 0.106 0.000 0.784 216 G HN 0.386 nan 8.290 nan 0.000 0.535 217 L N 1.190 122.418 121.223 0.007 0.000 2.706 217 L HA 0.365 4.704 4.340 -0.000 0.000 0.282 217 L C 1.322 178.182 176.870 -0.017 0.000 1.219 217 L CA 1.578 56.411 54.840 -0.011 0.000 0.935 217 L CB 0.116 42.154 42.059 -0.036 0.000 1.204 217 L HN 0.361 nan 8.230 nan 0.000 0.491 218 G N 3.453 112.255 108.800 0.003 0.000 2.391 218 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.204 218 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.204 218 G C 0.228 175.203 174.900 0.124 0.000 1.012 218 G CA -0.049 45.068 45.100 0.027 0.000 0.651 218 G HN 0.667 nan 8.290 nan 0.000 0.494 219 L N 3.916 125.163 121.223 0.039 0.000 2.499 219 L HA 0.325 4.665 4.340 -0.000 0.000 0.273 219 L C -1.116 175.743 176.870 -0.018 0.000 1.195 219 L CA -0.988 53.822 54.840 -0.050 0.000 0.882 219 L CB 0.708 42.673 42.059 -0.156 0.000 1.133 219 L HN 0.201 nan 8.230 nan 0.000 0.483 220 P HA 0.150 nan 4.420 nan 0.000 0.284 220 P C 0.057 177.307 177.300 -0.083 0.000 1.253 220 P CA -0.422 62.656 63.100 -0.038 0.000 0.800 220 P CB 1.419 33.102 31.700 -0.028 0.000 0.961 221 G N 1.784 110.531 108.800 -0.088 0.000 3.088 221 G HA2 0.047 4.007 3.960 -0.000 0.000 0.217 221 G HA3 0.047 4.007 3.960 -0.000 0.000 0.217 221 G C 0.174 174.887 174.900 -0.312 0.000 1.159 221 G CA -0.183 44.823 45.100 -0.156 0.000 0.760 221 G HN 0.648 nan 8.290 nan 0.000 0.550 222 D N -1.212 119.047 120.400 -0.236 0.000 2.377 222 D HA 0.284 4.924 4.640 -0.000 0.000 0.245 222 D C 0.079 176.182 176.300 -0.328 0.000 1.196 222 D CA -0.772 53.075 54.000 -0.255 0.000 0.962 222 D CB 0.601 41.365 40.800 -0.059 0.000 1.127 222 D HN -0.059 nan 8.370 nan 0.000 0.471 223 F N -0.765 119.216 119.950 0.051 0.000 2.645 223 F HA 0.165 4.692 4.527 -0.000 0.000 0.300 223 F C 1.050 176.884 175.800 0.057 0.000 1.115 223 F CA -0.432 57.600 58.000 0.053 0.000 1.355 223 F CB -0.622 38.410 39.000 0.052 0.000 1.026 223 F HN 0.360 nan 8.300 nan 0.000 0.536 224 T N -2.286 112.373 114.554 0.175 0.000 2.856 224 T HA 0.075 4.425 4.350 -0.000 0.000 0.306 224 T C -1.573 173.227 174.700 0.167 0.000 1.062 224 T CA -1.348 60.839 62.100 0.145 0.000 1.083 224 T CB 1.209 70.137 68.868 0.100 0.000 0.984 224 T HN -0.124 nan 8.240 nan 0.000 0.542 225 P HA -0.117 nan 4.420 nan 0.000 0.215 225 P C 2.017 179.502 177.300 0.309 0.000 1.153 225 P CA 1.556 64.789 63.100 0.221 0.000 0.853 225 P CB -0.185 31.649 31.700 0.222 0.000 0.788 226 S N -0.206 115.686 115.700 0.320 0.000 2.355 226 S HA -0.123 4.347 4.470 -0.000 0.000 0.222 226 S C 2.175 176.932 174.600 0.262 0.000 1.031 226 S CA 1.231 59.676 58.200 0.408 0.000 0.993 226 S CB -1.613 61.762 63.200 0.292 0.000 0.859 226 S HN 0.117 nan 8.310 nan 0.000 0.453 227 A N 2.785 125.689 122.820 0.140 0.000 1.877 227 A HA -0.078 4.242 4.320 -0.000 0.000 0.216 227 A C 2.409 180.020 177.584 0.045 0.000 1.186 227 A CA 1.459 53.516 52.037 0.034 0.000 0.620 227 A CB -0.678 18.321 19.000 -0.002 0.000 0.822 227 A HN 0.571 nan 8.150 nan 0.000 0.443 228 R N -2.056 118.510 120.500 0.110 0.000 2.105 228 R HA -0.132 4.208 4.340 -0.000 0.000 0.239 228 R C 1.977 178.327 176.300 0.083 0.000 1.135 228 R CA 1.491 57.654 56.100 0.105 0.000 0.967 228 R CB -0.565 29.827 30.300 0.154 0.000 0.861 228 R HN 0.558 nan 8.270 nan 0.000 0.442 229 F N 1.417 121.369 119.950 0.003 0.000 2.065 229 F HA -0.265 4.262 4.527 -0.000 0.000 0.298 229 F C 1.990 177.764 175.800 -0.043 0.000 1.112 229 F CA 1.459 59.435 58.000 -0.040 0.000 1.212 229 F CB -0.203 38.777 39.000 -0.032 0.000 0.975 229 F HN -0.107 nan 8.300 nan 0.000 0.476 230 L N 0.318 121.669 121.223 0.213 0.000 2.012 230 L HA -0.210 4.130 4.340 -0.000 0.000 0.210 230 L C 2.520 179.344 176.870 -0.076 0.000 1.073 230 L CA 1.694 56.573 54.840 0.065 0.000 0.748 230 L CB -1.401 40.520 42.059 -0.231 0.000 0.891 230 L HN 0.110 nan 8.230 nan 0.000 0.431 231 R N -1.343 119.053 120.500 -0.173 0.000 2.073 231 R HA -0.121 4.219 4.340 -0.000 0.000 0.234 231 R C 2.224 178.396 176.300 -0.214 0.000 1.134 231 R CA 1.280 57.187 56.100 -0.322 0.000 0.952 231 R CB -0.303 29.909 30.300 -0.147 0.000 0.850 231 R HN 0.188 nan 8.270 nan 0.000 0.433 232 V N 0.547 120.396 119.914 -0.108 0.000 2.358 232 V HA -0.213 3.907 4.120 -0.000 0.000 0.246 232 V C 2.315 178.328 176.094 -0.134 0.000 1.047 232 V CA 1.899 64.150 62.300 -0.081 0.000 1.035 232 V CB -0.627 31.098 31.823 -0.164 0.000 0.658 232 V HN 0.436 nan 8.190 nan 0.000 0.452 233 A N -0.921 121.755 122.820 -0.240 0.000 1.858 233 A HA -0.219 4.101 4.320 -0.000 0.000 0.216 233 A C 2.093 179.514 177.584 -0.271 0.000 1.190 233 A CA 1.893 53.766 52.037 -0.273 0.000 0.617 233 A CB -0.834 17.999 19.000 -0.278 0.000 0.827 233 A HN 0.532 nan 8.150 nan 0.000 0.443 234 Y N -1.628 118.558 120.300 -0.191 0.000 2.181 234 Y HA -0.237 4.313 4.550 -0.000 0.000 0.288 234 Y C 2.313 178.316 175.900 0.172 0.000 1.146 234 Y CA 1.575 59.592 58.100 -0.139 0.000 1.164 234 Y CB -0.406 37.830 38.460 -0.374 0.000 0.982 234 Y HN 0.506 nan 8.280 nan 0.000 0.515 235 W N 0.138 121.543 121.300 0.175 0.000 2.519 235 W HA -0.096 4.564 4.660 -0.000 0.000 0.266 235 W C 2.434 178.975 176.519 0.037 0.000 1.253 235 W CA 0.341 57.763 57.345 0.128 0.000 1.274 235 W CB -0.056 29.463 29.460 0.097 0.000 1.114 235 W HN -0.064 nan 8.180 nan 0.000 0.596 236 K N 2.002 122.507 120.400 0.175 0.000 2.057 236 K HA -0.218 4.102 4.320 -0.000 0.000 0.206 236 K C 2.017 178.603 176.600 -0.023 0.000 1.050 236 K CA 1.413 57.724 56.287 0.040 0.000 0.935 236 K CB -0.277 32.193 32.500 -0.049 0.000 0.715 236 K HN 0.021 nan 8.250 nan 0.000 0.439 237 K N -0.598 119.726 120.400 -0.126 0.000 2.057 237 K HA -0.162 4.158 4.320 -0.000 0.000 0.207 237 K C 1.387 177.802 176.600 -0.308 0.000 1.049 237 K CA 1.506 57.590 56.287 -0.338 0.000 0.931 237 K CB -0.029 32.038 32.500 -0.722 0.000 0.714 237 K HN 0.200 nan 8.250 nan 0.000 0.440 238 Y N 0.442 120.844 120.300 0.170 0.000 2.481 238 Y HA 0.060 4.610 4.550 -0.000 0.000 0.258 238 Y C 0.858 176.807 175.900 0.081 0.000 1.103 238 Y CA 0.302 58.493 58.100 0.151 0.000 1.287 238 Y CB 0.045 38.658 38.460 0.256 0.000 1.108 238 Y HN 0.017 nan 8.280 nan 0.000 0.529 239 T N -0.534 114.132 114.554 0.185 0.000 2.898 239 T HA 0.122 4.472 4.350 -0.000 0.000 0.301 239 T C 0.137 174.868 174.700 0.053 0.000 1.049 239 T CA -0.771 61.374 62.100 0.076 0.000 1.095 239 T CB 0.862 69.754 68.868 0.039 0.000 0.976 239 T HN 0.193 nan 8.240 nan 0.000 0.539 240 E N 1.530 121.745 120.200 0.025 0.000 2.467 240 E HA 0.008 4.358 4.350 -0.000 0.000 0.264 240 E C 0.305 176.908 176.600 0.006 0.000 1.020 240 E CA -0.022 56.387 56.400 0.015 0.000 0.945 240 E CB 0.460 30.159 29.700 -0.001 0.000 0.942 240 E HN 0.463 nan 8.360 nan 0.000 0.449 241 K N 1.107 121.508 120.400 0.002 0.000 2.448 241 K HA 0.080 4.400 4.320 -0.000 0.000 0.278 241 K C -0.350 176.241 176.600 -0.015 0.000 1.009 241 K CA -0.119 56.163 56.287 -0.007 0.000 0.995 241 K CB 0.807 33.304 32.500 -0.006 0.000 0.917 241 K HN 0.534 nan 8.250 nan 0.000 0.481 242 A N 3.850 126.656 122.820 -0.024 0.000 2.454 242 A HA 0.050 4.370 4.320 -0.000 0.000 0.260 242 A C 0.849 178.415 177.584 -0.030 0.000 1.106 242 A CA 0.091 52.107 52.037 -0.036 0.000 0.780 242 A CB 0.265 19.231 19.000 -0.056 0.000 1.044 242 A HN 0.788 nan 8.150 nan 0.000 0.498 243 K N 0.843 121.225 120.400 -0.029 0.000 2.305 243 K HA -0.032 4.288 4.320 -0.000 0.000 0.199 243 K C 0.166 176.752 176.600 -0.024 0.000 1.047 243 K CA 1.313 57.587 56.287 -0.022 0.000 0.976 243 K CB -0.013 32.476 32.500 -0.018 0.000 0.765 243 K HN 0.973 nan 8.250 nan 0.000 0.474 244 N N -2.304 116.375 118.700 -0.034 0.000 3.243 244 N HA -0.034 4.706 4.740 -0.000 0.000 0.280 244 N C 0.104 175.582 175.510 -0.053 0.000 1.545 244 N CA -0.811 52.219 53.050 -0.034 0.000 0.854 244 N CB 0.549 39.019 38.487 -0.027 0.000 1.612 244 N HN -0.160 nan 8.380 nan 0.000 0.577 245 E N -0.654 119.519 120.200 -0.046 0.000 2.110 245 E HA -0.163 4.187 4.350 -0.000 0.000 0.193 245 E C 0.586 177.093 176.600 -0.154 0.000 0.988 245 E CA 1.957 58.315 56.400 -0.071 0.000 0.804 245 E CB -0.231 29.465 29.700 -0.007 0.000 0.745 245 E HN 0.656 nan 8.360 nan 0.000 0.458 246 T N 1.026 115.503 114.554 -0.128 0.000 2.777 246 T HA -0.125 4.225 4.350 -0.000 0.000 0.266 246 T C 1.543 176.124 174.700 -0.198 0.000 1.040 246 T CA 1.304 63.293 62.100 -0.185 0.000 1.141 246 T CB -0.184 68.621 68.868 -0.106 0.000 0.868 246 T HN 0.272 nan 8.240 nan 0.000 0.444 247 E N 0.611 120.732 120.200 -0.131 0.000 2.085 247 E HA -0.106 4.244 4.350 -0.000 0.000 0.194 247 E C 2.570 179.084 176.600 -0.144 0.000 0.994 247 E CA 1.038 57.373 56.400 -0.108 0.000 0.801 247 E CB -0.423 29.237 29.700 -0.066 0.000 0.743 247 E HN 0.554 nan 8.360 nan 0.000 0.453 248 G N 1.195 109.897 108.800 -0.164 0.000 2.446 248 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.217 248 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.217 248 G C 1.776 176.486 174.900 -0.318 0.000 1.168 248 G CA 1.006 45.992 45.100 -0.189 0.000 0.771 248 G HN 0.136 nan 8.290 nan 0.000 0.551 249 V N 1.267 120.896 119.914 -0.475 0.000 2.295 249 V HA -0.185 3.935 4.120 -0.000 0.000 0.246 249 V C 3.279 178.953 176.094 -0.700 0.000 1.049 249 V CA 2.495 64.328 62.300 -0.779 0.000 1.024 249 V CB -0.950 30.200 31.823 -1.123 0.000 0.648 249 V HN 0.646 nan 8.190 nan 0.000 0.447 250 T N -1.575 112.722 114.554 -0.429 0.000 2.857 250 T HA -0.180 4.170 4.350 -0.000 0.000 0.266 250 T C 1.640 176.232 174.700 -0.181 0.000 1.048 250 T CA 1.922 63.843 62.100 -0.300 0.000 1.139 250 T CB -0.702 68.048 68.868 -0.196 0.000 0.874 250 T HN 0.578 nan 8.240 nan 0.000 0.455 251 N N 0.627 119.270 118.700 -0.097 0.000 2.120 251 N HA -0.003 4.737 4.740 -0.000 0.000 0.188 251 N C 1.959 177.468 175.510 -0.003 0.000 1.024 251 N CA 1.343 54.402 53.050 0.015 0.000 0.852 251 N CB -0.291 38.184 38.487 -0.020 0.000 1.003 251 N HN 0.334 nan 8.380 nan 0.000 0.424 252 L N 0.093 121.243 121.223 -0.121 0.000 2.042 252 L HA -0.171 4.169 4.340 -0.000 0.000 0.210 252 L C 1.818 178.734 176.870 0.077 0.000 1.076 252 L CA 1.004 55.787 54.840 -0.095 0.000 0.749 252 L CB -0.295 41.617 42.059 -0.245 0.000 0.893 252 L HN 0.195 nan 8.230 nan 0.000 0.432 253 F N -1.226 118.637 119.950 -0.146 0.000 2.407 253 F HA -0.109 4.418 4.527 -0.000 0.000 0.299 253 F C 2.602 178.324 175.800 -0.130 0.000 1.097 253 F CA 0.707 58.610 58.000 -0.161 0.000 1.422 253 F CB -0.850 38.013 39.000 -0.227 0.000 1.067 253 F HN 0.171 nan 8.300 nan 0.000 0.539 254 H N -0.484 118.659 119.070 0.123 0.000 2.372 254 H HA 0.062 4.618 4.556 -0.000 0.000 0.301 254 H C 2.472 177.832 175.328 0.053 0.000 1.065 254 H CA 1.154 57.232 56.048 0.050 0.000 1.364 254 H CB -0.288 29.476 29.762 0.004 0.000 1.406 254 H HN 0.196 nan 8.280 nan 0.000 0.521 255 I N 0.528 121.218 120.570 0.199 0.000 2.179 255 I HA -0.246 3.924 4.170 -0.000 0.000 0.242 255 I C 2.087 178.307 176.117 0.171 0.000 1.088 255 I CA 0.991 62.399 61.300 0.180 0.000 1.357 255 I CB -0.200 37.884 38.000 0.140 0.000 1.051 255 I HN 0.092 nan 8.210 nan 0.000 0.409 256 L N 0.443 121.742 121.223 0.127 0.000 2.551 256 L HA -0.088 4.252 4.340 -0.000 0.000 0.228 256 L C 2.518 179.442 176.870 0.089 0.000 1.153 256 L CA 0.805 55.697 54.840 0.088 0.000 0.851 256 L CB -0.511 41.577 42.059 0.047 0.000 0.959 256 L HN 0.358 nan 8.230 nan 0.000 0.451 257 S N -1.384 114.381 115.700 0.109 0.000 2.489 257 S HA -0.113 4.357 4.470 -0.000 0.000 0.228 257 S C 2.064 176.754 174.600 0.150 0.000 0.995 257 S CA 0.717 58.974 58.200 0.095 0.000 0.934 257 S CB -0.248 63.013 63.200 0.102 0.000 0.771 257 S HN 0.498 nan 8.310 nan 0.000 0.522 258 S N 1.388 117.204 115.700 0.194 0.000 2.522 258 S HA 0.055 4.525 4.470 -0.000 0.000 0.227 258 S C 1.211 175.973 174.600 0.269 0.000 0.986 258 S CA 0.391 58.737 58.200 0.243 0.000 0.929 258 S CB -0.456 62.966 63.200 0.370 0.000 0.769 258 S HN 1.020 nan 8.310 nan 0.000 0.529 259 V N -0.751 119.319 119.914 0.260 0.000 2.988 259 V HA 0.481 4.601 4.120 -0.000 0.000 0.356 259 V C -0.314 175.928 176.094 0.247 0.000 1.380 259 V CA -0.772 61.729 62.300 0.335 0.000 1.184 259 V CB -1.179 30.770 31.823 0.209 0.000 1.204 259 V HN 0.308 nan 8.190 nan 0.000 0.530 260 N N 1.683 120.500 118.700 0.194 0.000 2.414 260 N HA 0.477 5.217 4.740 -0.000 0.000 0.256 260 N C -0.515 174.917 175.510 -0.131 0.000 1.029 260 N CA -0.448 52.613 53.050 0.017 0.000 0.948 260 N CB 0.795 39.289 38.487 0.011 0.000 1.102 260 N HN 0.536 nan 8.380 nan 0.000 0.496 261 I N 4.931 125.319 120.570 -0.303 0.000 2.291 261 I HA 0.304 4.474 4.170 -0.000 0.000 0.292 261 I C -1.989 174.076 176.117 -0.087 0.000 1.064 261 I CA -2.153 58.831 61.300 -0.527 0.000 1.269 261 I CB 1.001 38.654 38.000 -0.578 0.000 1.418 261 I HN 0.372 nan 8.210 nan 0.000 0.485 262 P HA 0.087 nan 4.420 nan 0.000 0.271 262 P C -0.656 176.713 177.300 0.115 0.000 1.216 262 P CA -0.427 62.755 63.100 0.138 0.000 0.771 262 P CB 0.440 32.190 31.700 0.083 0.000 0.864 263 K N 2.110 122.589 120.400 0.132 0.000 2.491 263 K HA 0.210 4.530 4.320 -0.000 0.000 0.279 263 K C 1.397 177.961 176.600 -0.060 0.000 1.026 263 K CA 1.419 57.624 56.287 -0.136 0.000 1.070 263 K CB -0.567 31.672 32.500 -0.437 0.000 0.887 263 K HN 0.834 nan 8.250 nan 0.000 0.481 264 G N 1.053 109.822 108.800 -0.051 0.000 2.284 264 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.216 264 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.216 264 G C 0.739 175.646 174.900 0.012 0.000 1.009 264 G CA 0.169 45.256 45.100 -0.021 0.000 0.625 264 G HN 0.593 nan 8.290 nan 0.000 0.501 265 V N -0.585 119.346 119.914 0.028 0.000 2.951 265 V HA 0.564 4.684 4.120 -0.000 0.000 0.255 265 V C 0.861 176.999 176.094 0.075 0.000 1.088 265 V CA 1.204 63.546 62.300 0.070 0.000 1.109 265 V CB 0.344 32.244 31.823 0.128 0.000 0.724 265 V HN 0.663 nan 8.190 nan 0.000 0.471 266 V N 2.242 122.175 119.914 0.032 0.000 2.531 266 V HA 0.536 4.656 4.120 -0.000 0.000 0.301 266 V C -0.440 175.660 176.094 0.010 0.000 1.034 266 V CA -0.527 61.794 62.300 0.036 0.000 0.865 266 V CB 1.658 33.494 31.823 0.022 0.000 0.995 266 V HN 0.332 nan 8.190 nan 0.000 0.424 267 L N 3.966 125.195 121.223 0.011 0.000 2.354 267 L HA 0.654 4.994 4.340 -0.000 0.000 0.269 267 L C 0.791 177.653 176.870 -0.013 0.000 1.005 267 L CA -0.529 54.307 54.840 -0.007 0.000 0.819 267 L CB 2.573 44.628 42.059 -0.005 0.000 1.311 267 L HN 0.790 nan 8.230 nan 0.000 0.423 268 T N -2.586 111.949 114.554 -0.032 0.000 2.753 268 T HA 0.141 4.491 4.350 -0.000 0.000 0.309 268 T C 0.955 175.640 174.700 -0.025 0.000 1.043 268 T CA -0.542 61.537 62.100 -0.035 0.000 0.964 268 T CB 0.551 69.382 68.868 -0.062 0.000 1.206 268 T HN 0.590 nan 8.240 nan 0.000 0.528 269 N N 0.218 118.903 118.700 -0.025 0.000 2.216 269 N HA -0.107 4.633 4.740 -0.000 0.000 0.183 269 N C 1.746 177.243 175.510 -0.022 0.000 1.017 269 N CA 0.862 53.900 53.050 -0.020 0.000 0.861 269 N CB -0.183 38.291 38.487 -0.022 0.000 0.986 269 N HN 0.666 nan 8.380 nan 0.000 0.428 270 E N 0.287 120.470 120.200 -0.028 0.000 2.333 270 E HA -0.074 4.276 4.350 -0.000 0.000 0.198 270 E C 0.977 177.560 176.600 -0.027 0.000 1.007 270 E CA 0.836 57.218 56.400 -0.029 0.000 0.845 270 E CB -0.240 29.438 29.700 -0.038 0.000 0.766 270 E HN 0.505 nan 8.360 nan 0.000 0.507 271 G N 0.370 109.154 108.800 -0.028 0.000 2.141 271 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.242 271 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.242 271 G C 0.099 174.980 174.900 -0.031 0.000 0.982 271 G CA 0.352 45.438 45.100 -0.024 0.000 0.662 271 G HN 0.167 nan 8.290 nan 0.000 0.527 272 K N 1.039 121.413 120.400 -0.044 0.000 2.237 272 K HA 0.563 4.883 4.320 -0.000 0.000 0.270 272 K C 0.843 177.413 176.600 -0.049 0.000 1.015 272 K CA 0.536 56.790 56.287 -0.055 0.000 0.949 272 K CB 0.942 33.389 32.500 -0.087 0.000 0.976 272 K HN 0.239 nan 8.250 nan 0.000 0.472 273 T N 0.636 115.170 114.554 -0.033 0.000 2.780 273 T HA 0.154 4.504 4.350 -0.000 0.000 0.294 273 T C -0.603 174.123 174.700 0.043 0.000 0.949 273 T CA -0.738 61.358 62.100 -0.006 0.000 1.074 273 T CB 0.574 69.424 68.868 -0.030 0.000 0.910 273 T HN 0.460 nan 8.240 nan 0.000 0.501 274 D N 3.983 124.388 120.400 0.008 0.000 2.359 274 D HA 0.418 5.058 4.640 -0.000 0.000 0.230 274 D C -0.801 175.517 176.300 0.030 0.000 1.118 274 D CA -0.320 53.658 54.000 -0.038 0.000 0.844 274 D CB 0.162 40.912 40.800 -0.084 0.000 1.059 274 D HN 0.632 nan 8.370 nan 0.000 0.493 275 Y N -0.421 119.802 120.300 -0.128 0.000 2.609 275 Y HA 0.556 5.106 4.550 -0.000 0.000 0.342 275 Y C -0.505 175.361 175.900 -0.057 0.000 1.058 275 Y CA -1.361 56.671 58.100 -0.113 0.000 1.055 275 Y CB 0.678 39.048 38.460 -0.149 0.000 1.292 275 Y HN -0.016 nan 8.280 nan 0.000 0.476 276 T N 3.581 118.153 114.554 0.030 0.000 2.978 276 T HA 0.217 4.566 4.350 -0.000 0.000 0.278 276 T C 1.355 176.088 174.700 0.056 0.000 0.945 276 T CA 0.198 62.278 62.100 -0.033 0.000 1.070 276 T CB -0.666 68.206 68.868 0.007 0.000 0.948 276 T HN 0.662 nan 8.240 nan 0.000 0.617 277 I N 2.304 122.735 120.570 -0.231 0.000 2.179 277 I HA -0.051 4.119 4.170 -0.000 0.000 0.242 277 I C 0.771 176.973 176.117 0.142 0.000 1.088 277 I CA 1.209 62.489 61.300 -0.033 0.000 1.357 277 I CB -0.087 37.913 38.000 -0.001 0.000 1.051 277 I HN 0.679 nan 8.210 nan 0.000 0.409 278 Y N -1.809 118.471 120.300 -0.034 0.000 2.689 278 Y HA 0.669 5.219 4.550 -0.000 0.000 0.333 278 Y C -1.027 174.828 175.900 -0.075 0.000 1.190 278 Y CA -1.450 56.597 58.100 -0.089 0.000 1.063 278 Y CB 0.999 39.384 38.460 -0.125 0.000 1.294 278 Y HN -0.339 nan 8.280 nan 0.000 0.466 279 T N 2.093 116.700 114.554 0.088 0.000 2.928 279 T HA 0.624 4.974 4.350 -0.000 0.000 0.296 279 T C -1.146 173.651 174.700 0.162 0.000 1.000 279 T CA -0.737 61.300 62.100 -0.104 0.000 0.989 279 T CB 1.129 69.679 68.868 -0.530 0.000 1.005 279 T HN 0.936 nan 8.240 nan 0.000 0.442 280 S N 1.363 117.262 115.700 0.331 0.000 2.632 280 S HA 0.973 5.443 4.470 -0.000 0.000 0.289 280 S C -0.909 173.861 174.600 0.282 0.000 1.115 280 S CA -1.055 57.380 58.200 0.391 0.000 0.889 280 S CB 2.154 65.569 63.200 0.359 0.000 1.116 280 S HN 1.107 nan 8.310 nan 0.000 0.486 281 A N 1.050 123.914 122.820 0.072 0.000 2.515 281 A HA 0.874 5.194 4.320 -0.000 0.000 0.298 281 A C -1.157 176.420 177.584 -0.010 0.000 1.059 281 A CA -0.828 51.168 52.037 -0.069 0.000 0.698 281 A CB 1.454 20.229 19.000 -0.377 0.000 1.289 281 A HN 0.822 nan 8.150 nan 0.000 0.404 282 M N 0.674 120.339 119.600 0.108 0.000 2.501 282 M HA 0.498 4.978 4.480 -0.000 0.000 0.293 282 M C -1.076 175.345 176.300 0.202 0.000 1.192 282 M CA -0.174 55.254 55.300 0.212 0.000 0.886 282 M CB 2.433 35.222 32.600 0.315 0.000 1.710 282 M HN 0.746 nan 8.290 nan 0.000 0.457 283 C N 1.790 121.214 119.300 0.206 0.000 2.340 283 C HA 0.808 5.268 4.460 -0.000 0.000 0.323 283 C C 1.402 176.464 174.990 0.119 0.000 1.260 283 C CA -0.121 58.986 59.018 0.149 0.000 1.464 283 C CB 0.286 28.122 27.740 0.161 0.000 2.156 283 C HN 1.048 nan 8.230 nan 0.000 0.476 284 A N 4.018 126.895 122.820 0.095 0.000 1.902 284 A HA -0.145 4.175 4.320 -0.000 0.000 0.217 284 A C 2.043 179.656 177.584 0.047 0.000 1.181 284 A CA 1.675 53.752 52.037 0.068 0.000 0.623 284 A CB -0.253 18.776 19.000 0.049 0.000 0.818 284 A HN 0.938 nan 8.150 nan 0.000 0.443 285 Q N 0.299 120.124 119.800 0.042 0.000 2.137 285 Q HA -0.080 4.260 4.340 -0.000 0.000 0.198 285 Q C 2.166 178.187 176.000 0.034 0.000 0.960 285 Q CA 1.774 57.594 55.803 0.030 0.000 0.847 285 Q CB -0.931 27.821 28.738 0.024 0.000 0.915 285 Q HN 0.765 nan 8.270 nan 0.000 0.448 286 S N 0.351 116.080 115.700 0.048 0.000 2.478 286 S HA 0.088 4.558 4.470 -0.000 0.000 0.222 286 S C 0.456 175.081 174.600 0.041 0.000 1.008 286 S CA 0.218 58.444 58.200 0.044 0.000 0.928 286 S CB 0.092 63.326 63.200 0.057 0.000 0.781 286 S HN 0.265 nan 8.310 nan 0.000 0.518 287 K N 0.718 121.153 120.400 0.058 0.000 3.160 287 K HA -0.156 4.164 4.320 -0.000 0.000 0.280 287 K C -0.881 175.749 176.600 0.050 0.000 1.154 287 K CA 0.857 57.183 56.287 0.065 0.000 0.822 287 K CB -2.610 29.920 32.500 0.051 0.000 1.239 287 K HN 0.687 nan 8.250 nan 0.000 0.489 288 N N -0.067 118.646 118.700 0.022 0.000 2.524 288 N HA 0.386 5.126 4.740 -0.000 0.000 0.283 288 N C -0.901 174.554 175.510 -0.092 0.000 1.142 288 N CA -0.645 52.336 53.050 -0.115 0.000 0.984 288 N CB 0.552 38.871 38.487 -0.280 0.000 1.155 288 N HN 0.169 nan 8.380 nan 0.000 0.467 289 Y N 2.059 122.170 120.300 -0.316 0.000 2.331 289 Y HA 0.369 4.919 4.550 -0.000 0.000 0.334 289 Y C -1.493 174.270 175.900 -0.228 0.000 0.960 289 Y CA -0.729 57.290 58.100 -0.135 0.000 1.130 289 Y CB 0.512 38.963 38.460 -0.014 0.000 1.164 289 Y HN 0.466 nan 8.280 nan 0.000 0.458 290 Y N 6.542 126.704 120.300 -0.230 0.000 2.446 290 Y HA 0.647 5.197 4.550 -0.000 0.000 0.338 290 Y C -0.798 175.152 175.900 0.083 0.000 1.055 290 Y CA -1.232 56.841 58.100 -0.045 0.000 1.101 290 Y CB 1.563 39.955 38.460 -0.113 0.000 1.221 290 Y HN 0.506 nan 8.280 nan 0.000 0.460 291 F N -0.200 119.872 119.950 0.203 0.000 2.688 291 F HA 0.750 5.277 4.527 -0.000 0.000 0.308 291 F C -2.002 173.841 175.800 0.072 0.000 1.117 291 F CA -1.620 56.479 58.000 0.165 0.000 0.976 291 F CB 1.492 40.569 39.000 0.128 0.000 1.291 291 F HN 0.437 nan 8.300 nan 0.000 0.439 292 K N 3.168 123.521 120.400 -0.078 0.000 2.435 292 K HA 0.893 5.213 4.320 -0.000 0.000 0.251 292 K C -1.802 174.730 176.600 -0.113 0.000 0.954 292 K CA -1.035 55.099 56.287 -0.254 0.000 0.820 292 K CB 2.911 35.221 32.500 -0.317 0.000 1.292 292 K HN 0.781 nan 8.250 nan 0.000 0.436 293 L N -1.046 120.082 121.223 -0.157 0.000 2.279 293 L HA 0.452 4.792 4.340 -0.000 0.000 0.262 293 L C 1.238 178.085 176.870 -0.040 0.000 1.019 293 L CA -1.088 53.677 54.840 -0.126 0.000 0.823 293 L CB 0.083 41.941 42.059 -0.335 0.000 1.358 293 L HN 0.651 nan 8.230 nan 0.000 0.432 294 Y N 0.454 120.729 120.300 -0.041 0.000 2.029 294 Y HA -0.337 4.213 4.550 -0.000 0.000 0.269 294 Y C 1.757 177.656 175.900 -0.002 0.000 1.201 294 Y CA 2.456 60.572 58.100 0.026 0.000 1.115 294 Y CB -0.046 38.516 38.460 0.170 0.000 0.945 294 Y HN 0.707 nan 8.280 nan 0.000 0.497 295 D N -0.120 120.398 120.400 0.197 0.000 2.336 295 D HA -0.013 4.627 4.640 -0.000 0.000 0.229 295 D C -0.273 176.035 176.300 0.013 0.000 1.061 295 D CA 0.532 54.601 54.000 0.116 0.000 0.875 295 D CB -0.562 40.350 40.800 0.186 0.000 0.904 295 D HN 0.451 nan 8.370 nan 0.000 0.525 296 N N -0.069 118.604 118.700 -0.045 0.000 2.616 296 N HA -0.023 4.717 4.740 -0.000 0.000 0.281 296 N C 0.433 175.870 175.510 -0.121 0.000 1.145 296 N CA -0.112 52.896 53.050 -0.069 0.000 0.919 296 N CB 1.171 39.627 38.487 -0.051 0.000 1.509 296 N HN -0.219 nan 8.380 nan 0.000 0.537 297 S N 2.377 118.006 115.700 -0.118 0.000 2.603 297 S HA 0.047 4.517 4.470 -0.000 0.000 0.220 297 S C 0.830 175.356 174.600 -0.123 0.000 0.967 297 S CA -0.145 57.972 58.200 -0.138 0.000 0.920 297 S CB 0.011 63.135 63.200 -0.127 0.000 0.773 297 S HN 0.557 nan 8.310 nan 0.000 0.529 298 R N 1.477 121.909 120.500 -0.113 0.000 2.370 298 R HA 0.327 4.667 4.340 -0.000 0.000 0.309 298 R C -0.614 175.594 176.300 -0.154 0.000 1.059 298 R CA -0.289 55.749 56.100 -0.104 0.000 0.981 298 R CB 0.154 30.404 30.300 -0.084 0.000 0.972 298 R HN 0.393 nan 8.270 nan 0.000 0.437 299 I N 2.733 123.244 120.570 -0.099 0.000 2.556 299 I HA 0.004 4.174 4.170 -0.000 0.000 0.284 299 I C 0.351 176.380 176.117 -0.147 0.000 1.114 299 I CA 0.566 61.817 61.300 -0.082 0.000 1.418 299 I CB 1.446 39.495 38.000 0.081 0.000 1.394 299 I HN 0.518 nan 8.210 nan 0.000 0.552 300 S N 4.293 119.798 115.700 -0.325 0.000 2.503 300 S HA 0.810 5.280 4.470 -0.000 0.000 0.301 300 S C -0.516 174.020 174.600 -0.106 0.000 1.087 300 S CA -0.621 57.406 58.200 -0.288 0.000 1.042 300 S CB 1.904 64.790 63.200 -0.524 0.000 1.043 300 S HN 0.704 nan 8.310 nan 0.000 0.489 301 A N 2.296 125.074 122.820 -0.070 0.000 2.386 301 A HA 0.840 5.160 4.320 -0.000 0.000 0.311 301 A C -1.179 176.291 177.584 -0.189 0.000 1.068 301 A CA -0.597 51.344 52.037 -0.160 0.000 0.743 301 A CB 1.164 20.018 19.000 -0.244 0.000 1.258 301 A HN 0.602 nan 8.150 nan 0.000 0.429 302 V N 1.445 121.225 119.914 -0.224 0.000 2.540 302 V HA 0.617 4.737 4.120 -0.000 0.000 0.302 302 V C 0.245 176.205 176.094 -0.223 0.000 1.035 302 V CA -0.451 61.638 62.300 -0.352 0.000 0.873 302 V CB 1.962 33.452 31.823 -0.556 0.000 0.992 302 V HN 0.990 nan 8.190 nan 0.000 0.428 303 S N 4.077 119.673 115.700 -0.174 0.000 2.442 303 S HA 0.382 4.852 4.470 -0.000 0.000 0.297 303 S C 0.574 175.152 174.600 -0.036 0.000 1.131 303 S CA -0.543 57.603 58.200 -0.090 0.000 1.092 303 S CB 1.255 64.417 63.200 -0.063 0.000 0.998 303 S HN 0.669 nan 8.310 nan 0.000 0.478 304 L N 5.662 126.882 121.223 -0.006 0.000 2.027 304 L HA 0.118 4.458 4.340 -0.000 0.000 0.206 304 L C 1.927 178.811 176.870 0.024 0.000 1.074 304 L CA 1.874 56.726 54.840 0.019 0.000 0.745 304 L CB -0.615 41.467 42.059 0.038 0.000 0.898 304 L HN 0.692 nan 8.230 nan 0.000 0.433 305 M N -0.167 119.446 119.600 0.021 0.000 2.446 305 M HA -0.002 4.478 4.480 -0.000 0.000 0.263 305 M C 2.193 178.505 176.300 0.021 0.000 1.066 305 M CA 1.169 56.483 55.300 0.023 0.000 1.087 305 M CB -1.880 30.733 32.600 0.021 0.000 1.406 305 M HN 0.438 nan 8.290 nan 0.000 0.459 306 A N -0.652 122.180 122.820 0.020 0.000 2.119 306 A HA -0.013 4.307 4.320 -0.000 0.000 0.216 306 A C 1.129 178.734 177.584 0.036 0.000 1.152 306 A CA 0.716 52.768 52.037 0.025 0.000 0.708 306 A CB -0.110 18.902 19.000 0.020 0.000 0.805 306 A HN 0.325 nan 8.150 nan 0.000 0.460 307 E N -0.088 120.137 120.200 0.041 0.000 2.267 307 E HA 0.184 4.534 4.350 -0.000 0.000 0.258 307 E C -0.792 175.821 176.600 0.022 0.000 1.074 307 E CA -0.858 55.566 56.400 0.040 0.000 0.915 307 E CB 0.282 30.012 29.700 0.050 0.000 1.186 307 E HN 0.266 nan 8.360 nan 0.000 0.439 308 N N 0.990 119.697 118.700 0.013 0.000 2.406 308 N HA 0.055 4.795 4.740 -0.000 0.000 0.251 308 N C 0.403 175.915 175.510 0.003 0.000 1.069 308 N CA 0.015 53.070 53.050 0.009 0.000 0.947 308 N CB 0.166 38.656 38.487 0.005 0.000 1.111 308 N HN 0.369 nan 8.380 nan 0.000 0.497 309 L N 2.215 123.444 121.223 0.011 0.000 2.610 309 L HA 0.074 4.414 4.340 -0.000 0.000 0.232 309 L C 0.356 177.234 176.870 0.014 0.000 1.149 309 L CA 0.488 55.334 54.840 0.011 0.000 0.872 309 L CB -0.375 41.704 42.059 0.033 0.000 0.992 309 L HN 0.551 nan 8.230 nan 0.000 0.447 310 N N -1.129 117.578 118.700 0.013 0.000 2.214 310 N HA 0.044 4.784 4.740 -0.000 0.000 0.214 310 N C 0.128 175.646 175.510 0.012 0.000 1.132 310 N CA -0.203 52.855 53.050 0.015 0.000 0.856 310 N CB 0.547 39.041 38.487 0.013 0.000 1.020 310 N HN 0.091 nan 8.380 nan 0.000 0.509 311 S N 0.701 116.405 115.700 0.006 0.000 2.566 311 S HA -0.041 4.429 4.470 -0.000 0.000 0.280 311 S C 1.249 175.868 174.600 0.031 0.000 1.343 311 S CA -0.134 58.069 58.200 0.005 0.000 1.036 311 S CB 0.857 64.049 63.200 -0.014 0.000 0.866 311 S HN 0.267 nan 8.310 nan 0.000 0.526 312 Q N 0.466 120.285 119.800 0.032 0.000 2.187 312 Q HA 0.029 4.369 4.340 -0.000 0.000 0.199 312 Q C -0.199 175.885 176.000 0.141 0.000 0.957 312 Q CA 0.844 56.680 55.803 0.054 0.000 0.857 312 Q CB 0.031 28.777 28.738 0.014 0.000 0.929 312 Q HN 0.644 nan 8.270 nan 0.000 0.453 313 D N 0.317 120.769 120.400 0.088 0.000 2.326 313 D HA 0.253 4.893 4.640 -0.000 0.000 0.251 313 D C -0.320 175.957 176.300 -0.039 0.000 1.023 313 D CA -0.642 53.415 54.000 0.095 0.000 0.966 313 D CB 1.438 42.250 40.800 0.021 0.000 1.156 313 D HN -0.110 nan 8.370 nan 0.000 0.494 314 L N 1.058 122.194 121.223 -0.146 0.000 2.416 314 L HA 0.205 4.545 4.340 -0.000 0.000 0.272 314 L C 0.058 176.784 176.870 -0.240 0.000 1.161 314 L CA 0.211 54.857 54.840 -0.324 0.000 0.845 314 L CB 0.177 42.017 42.059 -0.365 0.000 1.119 314 L HN 0.229 nan 8.230 nan 0.000 0.464 315 I N 2.827 123.243 120.570 -0.257 0.000 2.330 315 I HA 0.307 4.477 4.170 -0.000 0.000 0.289 315 I C 0.306 176.183 176.117 -0.400 0.000 1.001 315 I CA -0.304 60.821 61.300 -0.292 0.000 1.193 315 I CB 1.273 39.146 38.000 -0.211 0.000 1.345 315 I HN 0.655 nan 8.210 nan 0.000 0.461 316 T N 2.732 116.980 114.554 -0.510 0.000 2.918 316 T HA 0.717 5.067 4.350 -0.000 0.000 0.286 316 T C -0.725 173.520 174.700 -0.759 0.000 1.026 316 T CA -0.600 61.218 62.100 -0.470 0.000 1.031 316 T CB 1.297 69.997 68.868 -0.279 0.000 1.046 316 T HN 0.163 nan 8.240 nan 0.000 0.479 317 F N 0.605 120.515 119.950 -0.067 0.000 2.507 317 F HA 0.567 5.094 4.527 -0.000 0.000 0.328 317 F C 0.326 176.142 175.800 0.027 0.000 1.136 317 F CA -1.079 56.925 58.000 0.006 0.000 0.930 317 F CB 1.863 40.897 39.000 0.057 0.000 1.166 317 F HN 0.526 nan 8.300 nan 0.000 0.436 318 E N 1.793 122.110 120.200 0.194 0.000 2.373 318 E HA 0.199 4.549 4.350 -0.000 0.000 0.263 318 E C -1.121 175.711 176.600 0.387 0.000 1.073 318 E CA -0.245 56.255 56.400 0.167 0.000 0.894 318 E CB 0.596 30.358 29.700 0.102 0.000 1.008 318 E HN 0.314 nan 8.360 nan 0.000 0.420 319 W N 1.597 122.970 121.300 0.122 0.000 2.238 319 W HA 0.170 4.830 4.660 -0.000 0.000 0.321 319 W C 0.032 176.660 176.519 0.181 0.000 1.293 319 W CA -0.466 57.005 57.345 0.209 0.000 1.204 319 W CB 0.309 29.871 29.460 0.170 0.000 1.167 319 W HN 0.335 nan 8.180 nan 0.000 0.553 320 D N 2.426 123.066 120.400 0.401 0.000 2.485 320 D HA 0.143 4.782 4.640 -0.000 0.000 0.229 320 D C 0.955 177.372 176.300 0.195 0.000 1.101 320 D CA -0.445 53.699 54.000 0.240 0.000 0.906 320 D CB 0.368 41.264 40.800 0.159 0.000 1.019 320 D HN 0.186 nan 8.370 nan 0.000 0.516 321 R N 1.757 122.394 120.500 0.227 0.000 2.339 321 R HA 0.054 4.394 4.340 -0.000 0.000 0.199 321 R C 0.419 176.796 176.300 0.127 0.000 1.018 321 R CA 0.418 56.636 56.100 0.196 0.000 1.036 321 R CB 0.089 30.536 30.300 0.245 0.000 0.899 321 R HN 0.121 nan 8.270 nan 0.000 0.473 322 K N 0.366 120.824 120.400 0.097 0.000 2.118 322 K HA 0.109 4.429 4.320 -0.000 0.000 0.267 322 K C -0.514 176.109 176.600 0.039 0.000 0.991 322 K CA -0.716 55.610 56.287 0.066 0.000 0.916 322 K CB 1.518 34.053 32.500 0.058 0.000 1.041 322 K HN -0.138 nan 8.250 nan 0.000 0.455 323 Q N 1.854 121.669 119.800 0.025 0.000 2.281 323 Q HA -0.022 4.318 4.340 -0.000 0.000 0.267 323 Q C -0.646 175.352 176.000 -0.003 0.000 1.053 323 Q CA 0.407 56.211 55.803 0.001 0.000 0.905 323 Q CB 0.349 29.084 28.738 -0.004 0.000 1.195 323 Q HN 0.243 nan 8.270 nan 0.000 0.398 324 D N 5.221 125.612 120.400 -0.015 0.000 2.688 324 D HA 0.066 4.706 4.640 -0.000 0.000 0.228 324 D C -0.362 175.928 176.300 -0.016 0.000 1.116 324 D CA -0.230 53.763 54.000 -0.013 0.000 1.023 324 D CB -0.265 40.522 40.800 -0.021 0.000 1.100 324 D HN 0.452 nan 8.370 nan 0.000 0.487 325 I N 1.457 122.021 120.570 -0.010 0.000 2.556 325 I HA 0.053 4.223 4.170 -0.000 0.000 0.284 325 I C 0.995 177.108 176.117 -0.007 0.000 1.114 325 I CA -0.045 61.249 61.300 -0.010 0.000 1.418 325 I CB 0.196 38.192 38.000 -0.007 0.000 1.394 325 I HN 0.068 nan 8.210 nan 0.000 0.552 326 K N 6.911 127.306 120.400 -0.008 0.000 2.227 326 K HA 0.232 4.552 4.320 -0.000 0.000 0.280 326 K C -0.408 176.190 176.600 -0.004 0.000 1.041 326 K CA -0.557 55.727 56.287 -0.006 0.000 0.905 326 K CB 0.826 33.322 32.500 -0.007 0.000 1.068 326 K HN 0.550 nan 8.250 nan 0.000 0.470 327 Q N 4.611 124.410 119.800 -0.001 0.000 2.294 327 Q HA 0.104 4.444 4.340 -0.000 0.000 0.257 327 Q C 0.397 176.396 176.000 -0.001 0.000 0.955 327 Q CA -0.397 55.406 55.803 -0.001 0.000 0.936 327 Q CB 1.227 29.966 28.738 0.001 0.000 1.188 327 Q HN 0.507 nan 8.270 nan 0.000 0.420 328 L N 1.838 123.060 121.223 -0.002 0.000 2.249 328 L HA -0.042 4.298 4.340 -0.000 0.000 0.207 328 L C 0.686 177.556 176.870 -0.001 0.000 1.090 328 L CA 1.349 56.188 54.840 -0.002 0.000 0.802 328 L CB -0.442 41.615 42.059 -0.003 0.000 0.947 328 L HN 0.722 nan 8.230 nan 0.000 0.453 329 N N -2.051 116.649 118.700 -0.000 0.000 3.167 329 N HA 0.131 4.871 4.740 -0.000 0.000 0.323 329 N C -0.477 175.034 175.510 0.001 0.000 1.478 329 N CA -0.790 52.260 53.050 0.000 0.000 0.753 329 N CB 0.346 38.833 38.487 -0.000 0.000 1.721 329 N HN -0.126 nan 8.380 nan 0.000 0.618 330 Q N 0.620 120.421 119.800 0.001 0.000 2.513 330 Q HA 0.310 4.650 4.340 -0.000 0.000 0.227 330 Q C -0.521 175.481 176.000 0.002 0.000 1.257 330 Q CA -0.333 55.471 55.803 0.002 0.000 0.915 330 Q CB -0.280 28.460 28.738 0.003 0.000 1.507 330 Q HN 0.418 nan 8.270 nan 0.000 0.543 331 V N 2.526 122.441 119.914 0.002 0.000 3.319 331 V HA 0.010 4.130 4.120 -0.000 0.000 0.303 331 V C 0.822 176.918 176.094 0.003 0.000 1.094 331 V CA -0.300 62.001 62.300 0.002 0.000 1.106 331 V CB 1.015 32.838 31.823 0.001 0.000 1.099 331 V HN 0.693 nan 8.190 nan 0.000 0.476 332 N N -0.014 118.688 118.700 0.003 0.000 2.320 332 N HA 0.203 4.943 4.740 -0.000 0.000 0.237 332 N C -0.154 175.360 175.510 0.005 0.000 1.129 332 N CA -0.073 52.979 53.050 0.004 0.000 0.854 332 N CB -0.158 38.331 38.487 0.004 0.000 1.083 332 N HN 0.522 nan 8.380 nan 0.000 0.504 333 V N 0.572 120.489 119.914 0.006 0.000 5.804 333 V HA -0.295 3.825 4.120 -0.000 0.000 0.152 333 V C 0.108 176.207 176.094 0.008 0.000 0.723 333 V CA 0.968 63.272 62.300 0.007 0.000 0.503 333 V CB -1.361 30.467 31.823 0.009 0.000 0.269 333 V HN 0.404 nan 8.190 nan 0.000 0.381 334 M N 0.000 119.604 119.600 0.007 0.000 2.572 334 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 334 M CA 0.000 55.305 55.300 0.008 0.000 0.988 334 M CB 0.000 32.604 32.600 0.007 0.000 1.302 334 M HN 0.000 nan 8.290 nan 0.000 0.411