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_C 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 0.000 175.014 174.990 0.040 0.000 1.270 1 C CA 0.000 59.021 59.018 0.004 0.000 1.963 1 C CB 0.000 27.734 27.740 -0.010 0.000 2.134 2 S N 0.749 116.450 115.700 0.001 0.000 2.568 2 S HA 0.995 5.465 4.470 0.000 0.000 0.293 2 S C -0.618 173.949 174.600 -0.055 0.000 1.089 2 S CA -0.419 57.773 58.200 -0.013 0.000 0.945 2 S CB 1.971 65.162 63.200 -0.015 0.000 1.077 2 S HN 1.617 nan 8.310 nan 0.000 0.485 3 S N 1.110 116.760 115.700 -0.084 0.000 2.543 3 S HA 0.793 5.263 4.470 0.000 0.000 0.274 3 S C -1.282 173.236 174.600 -0.137 0.000 1.149 3 S CA -0.977 57.137 58.200 -0.143 0.000 0.866 3 S CB 0.709 63.936 63.200 0.046 0.000 1.111 3 S HN 1.144 nan 8.310 nan 0.000 0.457 4 L N -0.472 120.612 121.223 -0.232 0.000 2.600 4 L HA 1.010 5.350 4.340 0.000 0.000 0.257 4 L C -0.941 175.891 176.870 -0.064 0.000 1.048 4 L CA -0.801 53.976 54.840 -0.105 0.000 0.869 4 L CB 1.663 43.647 42.059 -0.124 0.000 1.482 4 L HN 1.012 nan 8.230 nan 0.000 0.408 5 S N 1.397 117.130 115.700 0.056 0.000 2.570 5 S HA 0.889 5.359 4.470 0.000 0.000 0.286 5 S C -0.619 173.998 174.600 0.028 0.000 1.099 5 S CA -0.632 57.630 58.200 0.102 0.000 0.913 5 S CB 2.062 65.401 63.200 0.233 0.000 1.085 5 S HN 1.140 nan 8.310 nan 0.000 0.480 6 I N -0.977 119.602 120.570 0.014 0.000 3.145 6 I HA 0.826 4.996 4.170 0.000 0.000 0.313 6 I C -1.074 175.045 176.117 0.003 0.000 1.122 6 I CA -1.276 60.020 61.300 -0.006 0.000 0.987 6 I CB 1.913 39.896 38.000 -0.028 0.000 1.236 6 I HN 0.870 nan 8.210 nan 0.000 0.453 7 R N 1.837 122.334 120.500 -0.005 0.000 2.480 7 R HA 0.587 4.927 4.340 0.000 0.000 0.306 7 R C -0.213 176.081 176.300 -0.011 0.000 0.958 7 R CA -0.044 56.055 56.100 -0.003 0.000 0.861 7 R CB 1.224 31.524 30.300 -0.000 0.000 1.171 7 R HN 1.025 nan 8.270 nan 0.000 0.445 8 T N -0.475 114.072 114.554 -0.013 0.000 2.814 8 T HA 0.155 4.505 4.350 0.000 0.000 0.284 8 T C 1.056 175.749 174.700 -0.012 0.000 0.998 8 T CA 0.149 62.238 62.100 -0.018 0.000 0.935 8 T CB 0.929 69.783 68.868 -0.024 0.000 1.167 8 T HN 0.655 nan 8.240 nan 0.000 0.545 9 T N -2.802 111.745 114.554 -0.012 0.000 3.081 9 T HA 0.098 4.448 4.350 0.000 0.000 0.255 9 T C 1.135 175.832 174.700 -0.006 0.000 1.113 9 T CA 0.326 62.421 62.100 -0.008 0.000 1.082 9 T CB -0.320 68.544 68.868 -0.007 0.000 0.939 9 T HN 0.549 nan 8.240 nan 0.000 0.506 10 D N 1.667 122.063 120.400 -0.007 0.000 2.363 10 D HA 0.033 4.674 4.640 0.000 0.000 0.220 10 D C 0.095 176.395 176.300 -0.001 0.000 0.994 10 D CA 0.249 54.246 54.000 -0.004 0.000 0.890 10 D CB -0.258 40.537 40.800 -0.007 0.000 0.906 10 D HN 0.284 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 -0.177 4.463 4.640 0.000 0.000 0.230 11 D C -0.199 176.104 176.300 0.005 0.000 1.130 11 D CA 0.646 54.647 54.000 0.002 0.000 0.738 11 D CB -1.234 39.568 40.800 0.003 0.000 1.090 11 D HN 0.358 nan 8.370 nan 0.000 0.433 12 K N 0.066 120.468 120.400 0.004 0.000 2.207 12 K HA 0.566 4.886 4.320 0.000 0.000 0.255 12 K C -0.247 176.360 176.600 0.012 0.000 0.941 12 K CA -0.462 55.831 56.287 0.010 0.000 0.825 12 K CB 1.739 34.244 32.500 0.008 0.000 1.119 12 K HN -0.156 nan 8.250 nan 0.000 0.430 13 S N 2.252 117.967 115.700 0.025 0.000 2.451 13 S HA 0.542 5.012 4.470 0.000 0.000 0.301 13 S C -1.073 173.560 174.600 0.055 0.000 1.116 13 S CA -0.714 57.509 58.200 0.037 0.000 1.093 13 S CB 0.558 63.783 63.200 0.042 0.000 1.017 13 S HN 0.288 nan 8.310 nan 0.000 0.482 14 L N 3.197 124.454 121.223 0.055 0.000 2.401 14 L HA 0.678 5.018 4.340 0.000 0.000 0.266 14 L C -0.945 176.002 176.870 0.128 0.000 0.991 14 L CA -0.460 54.419 54.840 0.065 0.000 0.818 14 L CB 1.616 43.660 42.059 -0.026 0.000 1.321 14 L HN 0.672 nan 8.230 nan 0.000 0.413 15 F N 2.394 122.347 119.950 0.005 0.000 2.551 15 F HA 0.903 5.430 4.527 0.000 0.000 0.316 15 F C -0.741 175.074 175.800 0.025 0.000 1.089 15 F CA -0.506 57.502 58.000 0.014 0.000 0.915 15 F CB 1.701 40.723 39.000 0.036 0.000 1.186 15 F HN 0.537 nan 8.300 nan 0.000 0.456 16 A N 4.873 127.043 122.820 -1.083 0.000 2.539 16 A HA 0.932 5.252 4.320 0.000 0.000 0.296 16 A C -1.519 175.563 177.584 -0.837 0.000 1.073 16 A CA -0.923 50.697 52.037 -0.695 0.000 0.700 16 A CB 1.875 20.729 19.000 -0.242 0.000 1.296 16 A HN 1.001 nan 8.150 nan 0.000 0.405 17 R N -0.746 119.538 120.500 -0.361 0.000 2.680 17 R HA 0.761 5.102 4.340 0.000 0.000 0.269 17 R C -0.755 175.484 176.300 -0.102 0.000 1.026 17 R CA 0.055 56.040 56.100 -0.192 0.000 0.889 17 R CB 0.645 30.916 30.300 -0.048 0.000 1.241 17 R HN 0.819 nan 8.270 nan 0.000 0.463 18 T N -0.779 113.693 114.554 -0.136 0.000 2.929 18 T HA 0.605 4.955 4.350 0.000 0.000 0.284 18 T C -0.179 174.341 174.700 -0.300 0.000 1.014 18 T CA -0.899 61.076 62.100 -0.209 0.000 1.051 18 T CB 1.267 70.052 68.868 -0.138 0.000 1.028 18 T HN 0.662 nan 8.240 nan 0.000 0.485 19 M N 3.016 122.320 119.600 -0.494 0.000 2.044 19 M HA 0.391 4.871 4.480 0.000 0.000 0.333 19 M C -1.784 174.334 176.300 -0.304 0.000 1.004 19 M CA -0.416 54.598 55.300 -0.477 0.000 0.954 19 M CB 0.638 32.724 32.600 -0.858 0.000 1.468 19 M HN 0.476 nan 8.290 nan 0.000 0.414 20 D N 5.763 126.044 120.400 -0.198 0.000 2.427 20 D HA 0.390 5.030 4.640 0.000 0.000 0.226 20 D C -1.361 174.889 176.300 -0.084 0.000 1.076 20 D CA 0.267 54.161 54.000 -0.175 0.000 0.849 20 D CB 0.766 41.491 40.800 -0.125 0.000 1.052 20 D HN 0.432 nan 8.370 nan 0.000 0.515 21 F N 0.316 120.019 119.950 -0.411 0.000 2.650 21 F HA 0.242 4.770 4.527 0.000 0.000 0.320 21 F C 1.442 177.035 175.800 -0.345 0.000 1.091 21 F CA -0.934 56.853 58.000 -0.355 0.000 0.962 21 F CB 1.696 40.514 39.000 -0.303 0.000 1.363 21 F HN 0.088 nan 8.300 nan 0.000 0.482 22 T N -0.183 113.916 114.554 -0.759 0.000 3.100 22 T HA 0.237 4.587 4.350 0.000 0.000 0.253 22 T C 0.306 174.875 174.700 -0.219 0.000 1.118 22 T CA 0.248 62.076 62.100 -0.454 0.000 1.058 22 T CB -0.065 68.488 68.868 -0.524 0.000 0.953 22 T HN 0.503 nan 8.240 nan 0.000 0.515 23 M N 0.624 120.147 119.600 -0.128 0.000 2.578 23 M HA 0.472 4.952 4.480 0.000 0.000 0.276 23 M C -2.343 174.086 176.300 0.214 0.000 1.245 23 M CA -0.383 54.972 55.300 0.091 0.000 0.871 23 M CB 2.540 35.186 32.600 0.078 0.000 1.722 23 M HN -0.066 nan 8.290 nan 0.000 0.473 24 E N 3.869 124.181 120.200 0.186 0.000 2.173 24 E HA 0.421 4.771 4.350 0.000 0.000 0.249 24 E C -2.335 174.327 176.600 0.103 0.000 0.923 24 E CA -1.686 54.828 56.400 0.190 0.000 0.754 24 E CB 0.940 30.799 29.700 0.266 0.000 1.177 24 E HN 0.448 nan 8.360 nan 0.000 0.430 25 P HA 0.041 nan 4.420 nan 0.000 0.272 25 P C -0.648 176.626 177.300 -0.043 0.000 1.223 25 P CA -0.417 62.703 63.100 0.033 0.000 0.784 25 P CB 0.661 32.386 31.700 0.042 0.000 0.923 26 D N 0.816 121.167 120.400 -0.082 0.000 2.434 26 D HA 0.185 4.826 4.640 0.000 0.000 0.252 26 D C -0.044 176.120 176.300 -0.226 0.000 1.185 26 D CA 0.475 54.358 54.000 -0.195 0.000 0.886 26 D CB -0.251 40.452 40.800 -0.163 0.000 1.148 26 D HN 0.166 nan 8.370 nan 0.000 0.483 27 S N 2.028 117.454 115.700 -0.457 0.000 2.568 27 S HA 0.750 5.220 4.470 0.000 0.000 0.293 27 S C -0.103 174.029 174.600 -0.780 0.000 1.089 27 S CA -1.111 56.829 58.200 -0.434 0.000 0.945 27 S CB 2.734 65.870 63.200 -0.106 0.000 1.077 27 S HN 0.548 nan 8.310 nan 0.000 0.485 28 K N -0.742 119.368 120.400 -0.484 0.000 2.571 28 K HA 0.563 4.883 4.320 0.000 0.000 0.289 28 K C -1.289 175.169 176.600 -0.236 0.000 1.028 28 K CA -0.872 55.191 56.287 -0.373 0.000 0.895 28 K CB 1.136 33.473 32.500 -0.272 0.000 1.534 28 K HN 0.513 nan 8.250 nan 0.000 0.421 29 V N 1.137 120.965 119.914 -0.142 0.000 2.498 29 V HA 0.525 4.645 4.120 0.000 0.000 0.279 29 V C -0.519 175.526 176.094 -0.083 0.000 1.048 29 V CA -0.472 61.705 62.300 -0.204 0.000 0.967 29 V CB 0.029 31.684 31.823 -0.280 0.000 0.988 29 V HN 0.633 nan 8.190 nan 0.000 0.473 30 I N 6.975 127.429 120.570 -0.193 0.000 2.433 30 I HA 0.482 4.652 4.170 0.000 0.000 0.292 30 I C -0.245 175.746 176.117 -0.209 0.000 1.001 30 I CA -0.552 60.628 61.300 -0.199 0.000 1.119 30 I CB 1.909 39.757 38.000 -0.253 0.000 1.289 30 I HN 0.477 nan 8.210 nan 0.000 0.438 31 I N 6.358 126.810 120.570 -0.197 0.000 2.336 31 I HA 0.328 4.498 4.170 0.000 0.000 0.292 31 I C -0.489 175.368 176.117 -0.432 0.000 0.991 31 I CA -0.778 60.380 61.300 -0.238 0.000 1.227 31 I CB 1.816 39.759 38.000 -0.094 0.000 1.366 31 I HN 0.205 nan 8.210 nan 0.000 0.466 32 V N 8.747 128.246 119.914 -0.691 0.000 2.347 32 V HA 0.319 4.439 4.120 0.000 0.000 0.280 32 V C -2.052 173.698 176.094 -0.572 0.000 1.021 32 V CA -1.654 60.137 62.300 -0.848 0.000 0.847 32 V CB 1.424 32.469 31.823 -1.297 0.000 0.990 32 V HN 0.583 nan 8.190 nan 0.000 0.444 33 P HA 0.298 nan 4.420 nan 0.000 0.276 33 P C -0.363 176.925 177.300 -0.019 0.000 1.244 33 P CA -0.687 62.343 63.100 -0.116 0.000 0.801 33 P CB 0.822 32.496 31.700 -0.043 0.000 1.006 34 R N 1.292 121.807 120.500 0.025 0.000 2.697 34 R HA -0.049 4.291 4.340 0.000 0.000 0.265 34 R C 0.554 176.885 176.300 0.053 0.000 1.009 34 R CA 0.451 56.581 56.100 0.051 0.000 1.099 34 R CB -0.890 29.436 30.300 0.043 0.000 0.965 34 R HN 0.570 nan 8.270 nan 0.000 0.428 35 N N -0.214 118.509 118.700 0.039 0.000 2.708 35 N HA -0.298 4.442 4.740 0.000 0.000 0.249 35 N C -0.079 175.451 175.510 0.032 0.000 1.097 35 N CA 0.751 53.810 53.050 0.016 0.000 0.710 35 N CB -1.141 37.339 38.487 -0.012 0.000 1.032 35 N HN 0.644 nan 8.380 nan 0.000 0.551 36 Y N 0.995 121.268 120.300 -0.045 0.000 2.314 36 Y HA 0.150 4.700 4.550 0.000 0.000 0.294 36 Y C 1.490 177.361 175.900 -0.049 0.000 1.119 36 Y CA 1.659 59.726 58.100 -0.056 0.000 1.179 36 Y CB 0.250 38.662 38.460 -0.081 0.000 1.025 36 Y HN 0.312 nan 8.280 nan 0.000 0.541 37 G N 1.543 110.381 108.800 0.064 0.000 3.019 37 G HA2 -0.096 3.864 3.960 0.000 0.000 0.686 37 G HA3 -0.096 3.864 3.960 0.000 0.000 0.686 37 G C -1.323 173.602 174.900 0.043 0.000 1.056 37 G CA -0.309 44.783 45.100 -0.014 0.000 0.774 37 G HN 0.184 nan 8.290 nan 0.000 0.583 38 I N 2.902 123.465 120.570 -0.012 0.000 2.498 38 I HA 0.469 4.639 4.170 0.000 0.000 0.290 38 I C 0.885 176.854 176.117 -0.246 0.000 1.032 38 I CA -1.176 60.064 61.300 -0.100 0.000 1.073 38 I CB 1.708 39.661 38.000 -0.079 0.000 1.251 38 I HN 0.542 nan 8.210 nan 0.000 0.426 39 R N 3.197 123.451 120.500 -0.411 0.000 2.784 39 R HA 0.113 4.453 4.340 0.000 0.000 0.266 39 R C 0.559 176.536 176.300 -0.538 0.000 1.044 39 R CA -0.361 55.479 56.100 -0.434 0.000 1.151 39 R CB 1.010 31.057 30.300 -0.421 0.000 1.037 39 R HN 0.433 nan 8.270 nan 0.000 0.478 40 L N 0.891 121.963 121.223 -0.252 0.000 2.467 40 L HA 0.245 4.585 4.340 0.000 0.000 0.213 40 L C -0.165 176.724 176.870 0.031 0.000 1.053 40 L CA 1.056 55.816 54.840 -0.134 0.000 0.847 40 L CB 0.141 42.175 42.059 -0.041 0.000 1.075 40 L HN 0.277 nan 8.230 nan 0.000 0.479 41 L N -1.103 120.154 121.223 0.057 0.000 2.354 41 L HA 0.351 4.691 4.340 0.000 0.000 0.264 41 L C 0.847 177.820 176.870 0.172 0.000 1.008 41 L CA -0.123 54.796 54.840 0.132 0.000 0.819 41 L CB 1.686 43.791 42.059 0.076 0.000 1.339 41 L HN -0.037 nan 8.230 nan 0.000 0.420 42 E N 0.625 120.945 120.200 0.199 0.000 2.385 42 E HA 0.023 4.373 4.350 0.000 0.000 0.194 42 E C 0.696 177.349 176.600 0.089 0.000 1.013 42 E CA 1.185 57.690 56.400 0.175 0.000 0.866 42 E CB 0.325 30.103 29.700 0.130 0.000 0.832 42 E HN 0.453 nan 8.360 nan 0.000 0.500 43 K N -0.052 120.389 120.400 0.068 0.000 2.397 43 K HA 0.233 4.553 4.320 0.000 0.000 0.202 43 K C -0.358 176.265 176.600 0.037 0.000 1.022 43 K CA 0.031 56.345 56.287 0.046 0.000 1.141 43 K CB 0.760 33.284 32.500 0.040 0.000 0.857 43 K HN -0.002 nan 8.250 nan 0.000 0.514 44 E N 0.346 120.569 120.200 0.038 0.000 2.317 44 E HA 0.108 4.458 4.350 0.000 0.000 0.270 44 E C -0.729 175.879 176.600 0.013 0.000 0.885 44 E CA -0.466 55.949 56.400 0.025 0.000 0.760 44 E CB 1.480 31.197 29.700 0.028 0.000 1.227 44 E HN 0.137 nan 8.360 nan 0.000 0.434 45 N N -0.080 118.621 118.700 0.002 0.000 2.268 45 N HA 0.060 4.800 4.740 0.000 0.000 0.204 45 N C -0.180 175.316 175.510 -0.023 0.000 1.124 45 N CA -0.175 52.868 53.050 -0.011 0.000 0.838 45 N CB 0.322 38.803 38.487 -0.011 0.000 0.994 45 N HN 0.006 nan 8.380 nan 0.000 0.489 46 V N 1.072 120.975 119.914 -0.017 0.000 2.529 46 V HA 0.064 4.184 4.120 0.000 0.000 0.292 46 V C 0.201 176.268 176.094 -0.046 0.000 1.028 46 V CA -0.284 62.003 62.300 -0.022 0.000 1.074 46 V CB 0.897 32.718 31.823 -0.003 0.000 0.958 46 V HN 0.065 nan 8.190 nan 0.000 0.481 47 V N 6.706 126.589 119.914 -0.052 0.000 2.409 47 V HA 0.424 4.545 4.120 0.000 0.000 0.291 47 V C -0.063 175.999 176.094 -0.055 0.000 1.020 47 V CA -0.628 61.628 62.300 -0.074 0.000 0.848 47 V CB 1.770 33.543 31.823 -0.084 0.000 0.990 47 V HN 0.584 nan 8.190 nan 0.000 0.430 48 I N 4.705 125.242 120.570 -0.055 0.000 2.342 48 I HA 0.255 4.425 4.170 0.000 0.000 0.291 48 I C 0.578 176.676 176.117 -0.031 0.000 1.010 48 I CA -0.131 61.152 61.300 -0.028 0.000 1.308 48 I CB 0.995 38.993 38.000 -0.004 0.000 1.400 48 I HN 0.615 nan 8.210 nan 0.000 0.488 49 N N 7.100 125.781 118.700 -0.031 0.000 2.470 49 N HA 0.021 4.761 4.740 0.000 0.000 0.268 49 N C -0.484 175.013 175.510 -0.022 0.000 1.136 49 N CA -0.297 52.735 53.050 -0.030 0.000 0.961 49 N CB 0.782 39.243 38.487 -0.042 0.000 1.067 49 N HN 0.597 nan 8.380 nan 0.000 0.468 50 N N 2.546 121.254 118.700 0.013 0.000 2.444 50 N HA 0.049 4.789 4.740 0.000 0.000 0.271 50 N C 0.316 175.794 175.510 -0.054 0.000 1.069 50 N CA -0.390 52.672 53.050 0.021 0.000 0.965 50 N CB 1.327 39.910 38.487 0.161 0.000 1.092 50 N HN 0.314 nan 8.380 nan 0.000 0.476 51 S N 1.757 117.328 115.700 -0.215 0.000 2.368 51 S HA -0.078 4.392 4.470 0.000 0.000 0.225 51 S C -0.031 174.328 174.600 -0.401 0.000 1.030 51 S CA 1.030 58.966 58.200 -0.440 0.000 0.999 51 S CB -0.399 62.280 63.200 -0.868 0.000 0.844 51 S HN 0.659 nan 8.310 nan 0.000 0.459 52 Y N 0.549 120.913 120.300 0.107 0.000 2.446 52 Y HA 0.700 5.250 4.550 0.000 0.000 0.338 52 Y C 0.312 176.338 175.900 0.210 0.000 1.055 52 Y CA -1.958 56.221 58.100 0.132 0.000 1.101 52 Y CB 0.548 39.081 38.460 0.121 0.000 1.221 52 Y HN 0.067 nan 8.280 nan 0.000 0.460 53 A N 3.173 126.178 122.820 0.308 0.000 2.340 53 A HA 0.735 5.055 4.320 0.000 0.000 0.268 53 A C -0.994 176.734 177.584 0.239 0.000 1.100 53 A CA -0.167 51.951 52.037 0.135 0.000 0.803 53 A CB -0.332 18.700 19.000 0.053 0.000 1.043 53 A HN 0.682 nan 8.150 nan 0.000 0.488 54 F N -0.247 119.721 119.950 0.031 0.000 2.654 54 F HA 0.677 5.204 4.527 0.000 0.000 0.308 54 F C -1.127 174.658 175.800 -0.026 0.000 1.108 54 F CA -1.277 56.734 58.000 0.019 0.000 0.957 54 F CB 1.174 40.197 39.000 0.038 0.000 1.309 54 F HN 0.548 nan 8.300 nan 0.000 0.446 55 V N 1.572 121.567 119.914 0.134 0.000 2.735 55 V HA 1.029 5.149 4.120 0.000 0.000 0.310 55 V C -0.414 175.613 176.094 -0.112 0.000 1.061 55 V CA 0.344 62.621 62.300 -0.039 0.000 0.913 55 V CB 1.358 33.159 31.823 -0.038 0.000 1.005 55 V HN 1.685 nan 8.190 nan 0.000 0.428 56 G N 4.613 113.173 108.800 -0.400 0.000 2.427 56 G HA2 0.445 4.405 3.960 0.000 0.000 0.306 56 G HA3 0.445 4.405 3.960 0.000 0.000 0.306 56 G C -1.748 172.741 174.900 -0.686 0.000 1.280 56 G CA -0.744 43.935 45.100 -0.701 0.000 0.837 56 G HN 0.875 nan 8.290 nan 0.000 0.482 57 M N 0.668 120.047 119.600 -0.368 0.000 2.264 57 M HA 0.718 5.198 4.480 0.000 0.000 0.352 57 M C 0.384 176.367 176.300 -0.527 0.000 1.173 57 M CA 0.623 55.744 55.300 -0.299 0.000 1.075 57 M CB 1.325 33.860 32.600 -0.108 0.000 1.621 57 M HN 1.285 nan 8.290 nan 0.000 0.457 58 G N 0.872 109.219 108.800 -0.755 0.000 2.561 58 G HA2 0.570 4.530 3.960 0.000 0.000 0.310 58 G HA3 0.570 4.530 3.960 0.000 0.000 0.310 58 G C -1.988 172.479 174.900 -0.722 0.000 1.292 58 G CA -0.545 43.848 45.100 -1.179 0.000 0.811 58 G HN 0.708 nan 8.290 nan 0.000 0.482 59 S N -1.643 113.789 115.700 -0.446 0.000 2.536 59 S HA 0.645 5.115 4.470 0.000 0.000 0.298 59 S C 0.623 175.148 174.600 -0.124 0.000 1.083 59 S CA 0.506 58.600 58.200 -0.176 0.000 0.995 59 S CB 1.702 64.894 63.200 -0.012 0.000 1.058 59 S HN 1.501 nan 8.310 nan 0.000 0.488 60 T N -0.096 114.398 114.554 -0.101 0.000 3.182 60 T HA 0.329 4.679 4.350 0.000 0.000 0.277 60 T C -0.055 174.626 174.700 -0.033 0.000 1.013 60 T CA -0.301 61.759 62.100 -0.066 0.000 0.900 60 T CB -0.058 68.757 68.868 -0.088 0.000 1.098 60 T HN 0.453 nan 8.240 nan 0.000 0.543 61 D N 1.796 122.179 120.400 -0.028 0.000 2.347 61 D HA 0.223 4.863 4.640 0.000 0.000 0.213 61 D C 1.133 177.434 176.300 0.002 0.000 0.985 61 D CA 0.328 54.317 54.000 -0.017 0.000 0.879 61 D CB 0.286 41.073 40.800 -0.021 0.000 0.919 61 D HN 0.744 nan 8.370 nan 0.000 0.526 62 I N -3.703 116.880 120.570 0.021 0.000 3.540 62 I HA 0.315 4.485 4.170 0.000 0.000 0.288 62 I C 1.393 177.571 176.117 0.102 0.000 1.169 62 I CA -0.819 60.511 61.300 0.051 0.000 1.038 62 I CB 0.717 38.735 38.000 0.031 0.000 1.338 62 I HN -0.403 nan 8.210 nan 0.000 0.507 63 T N 0.687 115.325 114.554 0.139 0.000 2.580 63 T HA -0.102 4.248 4.350 0.000 0.000 0.265 63 T C 0.915 175.698 174.700 0.139 0.000 1.063 63 T CA 1.686 63.860 62.100 0.122 0.000 1.170 63 T CB -0.399 68.536 68.868 0.112 0.000 0.863 63 T HN 0.634 nan 8.240 nan 0.000 0.418 64 S N 1.622 117.447 115.700 0.208 0.000 2.651 64 S HA 0.461 4.931 4.470 0.000 0.000 0.291 64 S C -2.629 172.137 174.600 0.277 0.000 1.141 64 S CA -1.369 56.935 58.200 0.174 0.000 1.027 64 S CB 1.350 64.500 63.200 -0.082 0.000 1.043 64 S HN 0.112 nan 8.310 nan 0.000 0.530 65 P HA 0.116 nan 4.420 nan 0.000 0.264 65 P C -1.126 176.277 177.300 0.172 0.000 1.193 65 P CA -0.125 63.026 63.100 0.083 0.000 0.763 65 P CB 0.209 31.878 31.700 -0.052 0.000 0.810 66 V N 5.611 125.567 119.914 0.070 0.000 2.364 66 V HA 0.229 4.349 4.120 0.000 0.000 0.272 66 V C 0.393 176.454 176.094 -0.055 0.000 1.036 66 V CA -0.305 62.029 62.300 0.056 0.000 0.880 66 V CB 0.737 32.559 31.823 -0.002 0.000 0.991 66 V HN 0.359 nan 8.190 nan 0.000 0.460 67 L N 4.888 126.135 121.223 0.040 0.000 2.317 67 L HA 0.459 4.799 4.340 0.000 0.000 0.281 67 L C 0.361 177.306 176.870 0.125 0.000 1.024 67 L CA -0.180 54.643 54.840 -0.029 0.000 0.810 67 L CB 1.606 43.724 42.059 0.099 0.000 1.240 67 L HN 0.549 nan 8.230 nan 0.000 0.427 68 Y N -0.047 120.337 120.300 0.140 0.000 2.314 68 Y HA 0.136 4.686 4.550 0.000 0.000 0.294 68 Y C 0.420 176.444 175.900 0.206 0.000 1.119 68 Y CA -0.657 57.547 58.100 0.175 0.000 1.179 68 Y CB -0.455 38.151 38.460 0.244 0.000 1.025 68 Y HN 0.696 nan 8.280 nan 0.000 0.541 69 D N -3.049 117.571 120.400 0.367 0.000 2.713 69 D HA 0.578 5.218 4.640 0.000 0.000 0.306 69 D C -0.254 176.231 176.300 0.309 0.000 1.299 69 D CA -0.367 53.847 54.000 0.356 0.000 0.823 69 D CB 1.512 42.635 40.800 0.538 0.000 1.353 69 D HN 0.226 nan 8.370 nan 0.000 0.447 70 G N -1.622 107.384 108.800 0.343 0.000 2.336 70 G HA2 0.515 4.475 3.960 0.000 0.000 0.300 70 G HA3 0.515 4.475 3.960 0.000 0.000 0.300 70 G C -1.704 173.358 174.900 0.269 0.000 1.375 70 G CA -0.365 44.924 45.100 0.316 0.000 0.885 70 G HN 1.064 nan 8.290 nan 0.000 0.599 71 V N -0.703 119.371 119.914 0.267 0.000 2.960 71 V HA 0.638 4.758 4.120 0.000 0.000 0.315 71 V C 0.449 176.660 176.094 0.195 0.000 1.087 71 V CA -1.221 61.200 62.300 0.202 0.000 0.982 71 V CB 1.762 33.700 31.823 0.193 0.000 1.039 71 V HN 0.854 nan 8.190 nan 0.000 0.437 72 N N 0.351 119.129 118.700 0.130 0.000 2.447 72 N HA 0.262 5.002 4.740 0.000 0.000 0.271 72 N C 0.777 176.332 175.510 0.074 0.000 1.226 72 N CA -0.253 52.865 53.050 0.113 0.000 0.980 72 N CB 1.289 39.764 38.487 -0.021 0.000 1.206 72 N HN 0.917 nan 8.380 nan 0.000 0.558 73 E N -0.027 120.203 120.200 0.051 0.000 2.442 73 E HA -0.001 4.349 4.350 0.000 0.000 0.195 73 E C 0.559 177.120 176.600 -0.064 0.000 1.030 73 E CA 0.699 57.111 56.400 0.019 0.000 0.869 73 E CB 0.238 29.978 29.700 0.066 0.000 0.857 73 E HN 0.208 nan 8.360 nan 0.000 0.505 74 K N 0.082 120.378 120.400 -0.172 0.000 2.379 74 K HA 0.181 4.501 4.320 0.000 0.000 0.194 74 K C 1.156 177.683 176.600 -0.123 0.000 1.031 74 K CA 0.625 56.774 56.287 -0.230 0.000 1.037 74 K CB 0.682 32.891 32.500 -0.485 0.000 0.824 74 K HN 0.321 nan 8.250 nan 0.000 0.516 75 G N 0.496 109.259 108.800 -0.062 0.000 2.176 75 G HA2 -0.240 3.720 3.960 0.000 0.000 0.232 75 G HA3 -0.240 3.720 3.960 0.000 0.000 0.232 75 G C -0.260 174.635 174.900 -0.009 0.000 0.986 75 G CA 0.079 45.168 45.100 -0.018 0.000 0.643 75 G HN 0.214 nan 8.290 nan 0.000 0.522 76 L N 1.744 122.946 121.223 -0.034 0.000 2.367 76 L HA 0.803 5.143 4.340 0.000 0.000 0.275 76 L C 0.539 177.429 176.870 0.033 0.000 1.129 76 L CA -0.036 54.796 54.840 -0.013 0.000 0.839 76 L CB 0.564 42.592 42.059 -0.051 0.000 1.133 76 L HN 0.260 nan 8.230 nan 0.000 0.453 77 M N 4.179 123.800 119.600 0.035 0.000 2.598 77 M HA 0.822 5.302 4.480 0.000 0.000 0.317 77 M C 0.076 176.309 176.300 -0.113 0.000 1.179 77 M CA -0.573 54.729 55.300 0.004 0.000 0.936 77 M CB 2.174 34.789 32.600 0.025 0.000 1.713 77 M HN 0.728 nan 8.290 nan 0.000 0.460 78 G N 0.549 109.205 108.800 -0.241 0.000 2.506 78 G HA2 0.811 4.771 3.960 0.000 0.000 0.292 78 G HA3 0.811 4.771 3.960 0.000 0.000 0.292 78 G C -2.476 172.202 174.900 -0.370 0.000 1.425 78 G CA -0.407 44.384 45.100 -0.515 0.000 0.788 78 G HN 0.977 nan 8.290 nan 0.000 0.490 79 A N -0.136 122.436 122.820 -0.412 0.000 2.604 79 A HA 0.771 5.091 4.320 0.000 0.000 0.295 79 A C -0.783 176.782 177.584 -0.032 0.000 1.067 79 A CA -0.589 51.428 52.037 -0.032 0.000 0.683 79 A CB 1.390 20.532 19.000 0.237 0.000 1.281 79 A HN 0.743 nan 8.150 nan 0.000 0.407 80 M N 1.464 121.135 119.600 0.118 0.000 2.188 80 M HA 0.529 5.009 4.480 0.000 0.000 0.357 80 M C -1.341 174.995 176.300 0.059 0.000 1.204 80 M CA -0.295 55.060 55.300 0.091 0.000 1.095 80 M CB 0.926 33.630 32.600 0.174 0.000 1.604 80 M HN 0.587 nan 8.290 nan 0.000 0.464 81 L N 2.516 123.764 121.223 0.042 0.000 2.371 81 L HA 0.494 4.834 4.340 0.000 0.000 0.262 81 L C -0.740 176.290 176.870 0.268 0.000 1.006 81 L CA -0.537 54.414 54.840 0.185 0.000 0.818 81 L CB 1.441 43.629 42.059 0.215 0.000 1.354 81 L HN 0.375 nan 8.230 nan 0.000 0.415 82 Y N 1.120 121.471 120.300 0.085 0.000 2.550 82 Y HA 0.034 4.584 4.550 0.000 0.000 0.343 82 Y C -0.271 175.640 175.900 0.018 0.000 1.245 82 Y CA 0.883 59.030 58.100 0.078 0.000 1.462 82 Y CB 0.301 38.821 38.460 0.100 0.000 1.340 82 Y HN 0.424 nan 8.280 nan 0.000 0.604 83 Y N 2.547 122.713 120.300 -0.224 0.000 2.634 83 Y HA 0.536 5.086 4.550 0.000 0.000 0.300 83 Y C -0.273 175.561 175.900 -0.109 0.000 0.977 83 Y CA -1.252 56.666 58.100 -0.304 0.000 1.134 83 Y CB -0.345 37.858 38.460 -0.429 0.000 1.161 83 Y HN 0.670 nan 8.280 nan 0.000 0.623 84 A N 0.838 123.662 122.820 0.007 0.000 2.531 84 A HA 0.397 4.717 4.320 0.000 0.000 0.236 84 A C 1.429 178.961 177.584 -0.087 0.000 1.062 84 A CA 1.576 53.596 52.037 -0.030 0.000 0.760 84 A CB -0.106 18.972 19.000 0.129 0.000 0.995 84 A HN 0.939 nan 8.150 nan 0.000 0.501 85 T N 0.407 114.850 114.554 -0.185 0.000 7.679 85 T HA -0.211 4.139 4.350 0.000 0.000 0.300 85 T C 0.532 174.890 174.700 -0.570 0.000 2.098 85 T CA 2.449 64.360 62.100 -0.314 0.000 3.313 85 T CB -1.584 67.140 68.868 -0.240 0.000 1.898 85 T HN 0.705 nan 8.240 nan 0.000 1.144 86 F N 0.300 119.925 119.950 -0.543 0.000 2.581 86 F HA 0.610 5.137 4.527 0.000 0.000 0.278 86 F C 1.446 176.868 175.800 -0.629 0.000 1.000 86 F CA 0.211 57.778 58.000 -0.721 0.000 1.230 86 F CB 0.095 38.248 39.000 -1.413 0.000 1.008 86 F HN 0.240 nan 8.300 nan 0.000 0.695 87 A N 1.132 123.690 122.820 -0.438 0.000 2.548 87 A HA 0.421 4.742 4.320 0.000 0.000 0.247 87 A C -0.099 177.217 177.584 -0.446 0.000 1.067 87 A CA 0.680 52.570 52.037 -0.244 0.000 0.757 87 A CB -0.463 18.430 19.000 -0.178 0.000 0.996 87 A HN 0.192 nan 8.150 nan 0.000 0.504 88 T N 3.162 117.478 114.554 -0.396 0.000 2.841 88 T HA 0.564 4.915 4.350 0.000 0.000 0.285 88 T C -1.229 173.274 174.700 -0.327 0.000 0.991 88 T CA -0.039 61.843 62.100 -0.364 0.000 0.966 88 T CB 0.511 69.299 68.868 -0.132 0.000 0.962 88 T HN 0.419 nan 8.240 nan 0.000 0.438 89 Y N 1.023 121.365 120.300 0.070 0.000 2.446 89 Y HA 0.731 5.281 4.550 0.000 0.000 0.338 89 Y C 0.519 176.457 175.900 0.064 0.000 1.055 89 Y CA -1.621 56.529 58.100 0.082 0.000 1.101 89 Y CB 0.967 39.480 38.460 0.088 0.000 1.221 89 Y HN 0.781 nan 8.280 nan 0.000 0.460 90 A N 1.101 124.059 122.820 0.231 0.000 2.296 90 A HA 0.293 4.613 4.320 0.000 0.000 0.264 90 A C 0.530 178.192 177.584 0.130 0.000 1.097 90 A CA -0.213 51.910 52.037 0.143 0.000 0.811 90 A CB 0.244 19.315 19.000 0.118 0.000 1.072 90 A HN 0.830 nan 8.150 nan 0.000 0.495 91 D N -0.513 119.942 120.400 0.092 0.000 2.201 91 D HA 0.083 4.723 4.640 0.000 0.000 0.209 91 D C 0.070 176.411 176.300 0.068 0.000 0.961 91 D CA 1.130 55.177 54.000 0.077 0.000 0.861 91 D CB 0.288 41.124 40.800 0.059 0.000 0.997 91 D HN 0.541 nan 8.370 nan 0.000 0.486 92 E N 0.281 120.519 120.200 0.063 0.000 2.312 92 E HA 0.398 4.748 4.350 0.000 0.000 0.267 92 E C -2.468 174.169 176.600 0.062 0.000 0.894 92 E CA -2.196 54.237 56.400 0.056 0.000 0.773 92 E CB 1.695 31.421 29.700 0.044 0.000 1.241 92 E HN -0.108 nan 8.360 nan 0.000 0.432 93 P HA 0.009 nan 4.420 nan 0.000 0.267 93 P C -0.250 177.081 177.300 0.051 0.000 1.200 93 P CA -0.015 63.123 63.100 0.064 0.000 0.772 93 P CB 0.520 32.256 31.700 0.060 0.000 0.855 94 K N 2.247 122.678 120.400 0.052 0.000 2.276 94 K HA 0.084 4.404 4.320 0.000 0.000 0.259 94 K C 0.471 177.086 176.600 0.024 0.000 1.001 94 K CA -0.539 55.772 56.287 0.039 0.000 0.927 94 K CB 0.172 32.696 32.500 0.040 0.000 0.969 94 K HN 0.446 nan 8.250 nan 0.000 0.490 95 K N 1.061 121.471 120.400 0.017 0.000 2.440 95 K HA -0.053 4.267 4.320 0.000 0.000 0.275 95 K C 0.911 177.510 176.600 -0.003 0.000 1.082 95 K CA 0.925 57.217 56.287 0.008 0.000 1.135 95 K CB -0.634 31.870 32.500 0.007 0.000 0.864 95 K HN 0.909 nan 8.250 nan 0.000 0.479 96 G N 2.309 111.103 108.800 -0.010 0.000 2.399 96 G HA2 -0.339 3.622 3.960 0.000 0.000 0.216 96 G HA3 -0.339 3.622 3.960 0.000 0.000 0.216 96 G C 0.348 175.221 174.900 -0.044 0.000 1.096 96 G CA 0.212 45.296 45.100 -0.026 0.000 0.650 96 G HN 1.063 nan 8.290 nan 0.000 0.512 97 T N 0.657 115.187 114.554 -0.040 0.000 2.813 97 T HA 0.534 4.884 4.350 0.000 0.000 0.297 97 T C 0.454 175.137 174.700 -0.028 0.000 1.036 97 T CA 1.073 63.135 62.100 -0.064 0.000 1.044 97 T CB 1.248 70.104 68.868 -0.019 0.000 0.993 97 T HN 0.984 nan 8.240 nan 0.000 0.535 98 T N 0.310 114.848 114.554 -0.026 0.000 2.925 98 T HA 0.651 5.001 4.350 0.000 0.000 0.285 98 T C 0.677 175.492 174.700 0.191 0.000 1.021 98 T CA -0.670 61.478 62.100 0.080 0.000 1.042 98 T CB 1.300 70.229 68.868 0.102 0.000 1.037 98 T HN 0.977 nan 8.240 nan 0.000 0.481 99 G N 0.547 109.433 108.800 0.144 0.000 2.503 99 G HA2 0.553 4.513 3.960 0.000 0.000 0.257 99 G HA3 0.553 4.513 3.960 0.000 0.000 0.257 99 G C -0.882 174.094 174.900 0.127 0.000 1.214 99 G CA -0.555 44.623 45.100 0.130 0.000 0.839 99 G HN 0.894 nan 8.290 nan 0.000 0.559 100 I N 0.956 121.569 120.570 0.071 0.000 2.619 100 I HA 0.305 4.475 4.170 0.000 0.000 0.292 100 I C -0.849 175.260 176.117 -0.014 0.000 1.100 100 I CA -1.165 60.128 61.300 -0.011 0.000 1.043 100 I CB 2.134 40.027 38.000 -0.178 0.000 1.239 100 I HN 0.436 nan 8.210 nan 0.000 0.420 101 N N 7.908 126.629 118.700 0.035 0.000 2.497 101 N HA 0.239 4.979 4.740 0.000 0.000 0.271 101 N C -2.050 173.408 175.510 -0.087 0.000 1.142 101 N CA -1.576 51.454 53.050 -0.034 0.000 0.965 101 N CB 1.771 40.259 38.487 0.002 0.000 1.077 101 N HN 0.371 nan 8.380 nan 0.000 0.462 102 P HA -0.129 nan 4.420 nan 0.000 0.218 102 P C 1.344 178.670 177.300 0.043 0.000 1.146 102 P CA 0.653 63.685 63.100 -0.113 0.000 0.813 102 P CB 0.415 31.852 31.700 -0.438 0.000 0.778 103 V N -2.071 117.799 119.914 -0.074 0.000 2.809 103 V HA -0.177 3.943 4.120 0.000 0.000 0.256 103 V C 1.444 177.480 176.094 -0.097 0.000 1.080 103 V CA 1.552 63.793 62.300 -0.100 0.000 1.102 103 V CB -1.084 30.589 31.823 -0.249 0.000 0.705 103 V HN 0.086 nan 8.190 nan 0.000 0.475 104 Y N -1.657 118.639 120.300 -0.006 0.000 2.457 104 Y HA 0.167 4.717 4.550 0.000 0.000 0.263 104 Y C 1.999 177.849 175.900 -0.082 0.000 1.164 104 Y CA -0.299 57.781 58.100 -0.033 0.000 1.274 104 Y CB -0.268 38.155 38.460 -0.061 0.000 1.097 104 Y HN 0.026 nan 8.280 nan 0.000 0.523 105 V N -0.111 119.820 119.914 0.028 0.000 2.287 105 V HA -0.319 3.801 4.120 0.000 0.000 0.248 105 V C 2.204 178.268 176.094 -0.049 0.000 1.053 105 V CA 1.508 63.728 62.300 -0.133 0.000 1.027 105 V CB -0.459 31.096 31.823 -0.446 0.000 0.646 105 V HN 0.279 nan 8.190 nan 0.000 0.447 106 I N 0.151 120.762 120.570 0.069 0.000 2.179 106 I HA -0.181 3.990 4.170 0.000 0.000 0.242 106 I C 2.613 178.688 176.117 -0.070 0.000 1.088 106 I CA 1.684 63.039 61.300 0.092 0.000 1.357 106 I CB -1.513 36.570 38.000 0.137 0.000 1.051 106 I HN 0.290 nan 8.210 nan 0.000 0.409 107 S N 0.474 116.155 115.700 -0.031 0.000 2.359 107 S HA -0.201 4.269 4.470 0.000 0.000 0.224 107 S C 1.900 176.369 174.600 -0.219 0.000 1.035 107 S CA 1.127 59.262 58.200 -0.108 0.000 1.018 107 S CB -0.194 63.113 63.200 0.179 0.000 0.876 107 S HN 0.458 nan 8.310 nan 0.000 0.448 108 Q N 0.576 120.303 119.800 -0.121 0.000 2.050 108 Q HA -0.034 4.306 4.340 0.000 0.000 0.202 108 Q C 2.492 178.385 176.000 -0.178 0.000 0.980 108 Q CA 1.071 56.785 55.803 -0.149 0.000 0.840 108 Q CB -0.856 27.755 28.738 -0.212 0.000 0.898 108 Q HN 0.437 nan 8.270 nan 0.000 0.424 109 V N 0.884 120.679 119.914 -0.199 0.000 2.307 109 V HA -0.223 3.897 4.120 0.000 0.000 0.245 109 V C 2.334 178.293 176.094 -0.226 0.000 1.045 109 V CA 1.185 63.344 62.300 -0.234 0.000 1.024 109 V CB -0.505 31.113 31.823 -0.342 0.000 0.651 109 V HN 0.197 nan 8.190 nan 0.000 0.449 110 L N 1.068 122.101 121.223 -0.317 0.000 2.093 110 L HA -0.011 4.330 4.340 0.000 0.000 0.208 110 L C 2.423 179.065 176.870 -0.380 0.000 1.085 110 L CA 2.204 56.782 54.840 -0.436 0.000 0.755 110 L CB -1.462 40.141 42.059 -0.760 0.000 0.904 110 L HN 0.361 nan 8.230 nan 0.000 0.435 111 G N -1.617 106.933 108.800 -0.418 0.000 2.598 111 G HA2 -0.167 3.793 3.960 0.000 0.000 0.215 111 G HA3 -0.167 3.793 3.960 0.000 0.000 0.215 111 G C 1.256 176.245 174.900 0.149 0.000 1.131 111 G CA 0.471 45.639 45.100 0.113 0.000 0.785 111 G HN 0.439 nan 8.290 nan 0.000 0.539 112 N N -1.296 117.467 118.700 0.105 0.000 2.067 112 N HA 0.090 4.830 4.740 0.000 0.000 0.227 112 N C -0.367 175.276 175.510 0.222 0.000 1.348 112 N CA -0.094 53.018 53.050 0.103 0.000 0.879 112 N CB 1.120 39.604 38.487 -0.005 0.000 1.109 112 N HN 0.144 nan 8.380 nan 0.000 0.501 113 C N 0.142 119.529 119.300 0.144 0.000 2.470 113 C HA 0.563 5.023 4.460 0.000 0.000 0.341 113 C C 1.991 176.968 174.990 -0.022 0.000 1.190 113 C CA -0.595 58.450 59.018 0.046 0.000 1.904 113 C CB 2.095 29.765 27.740 -0.116 0.000 2.354 113 C HN -0.036 nan 8.230 nan 0.000 0.509 114 V N 0.632 120.513 119.914 -0.056 0.000 2.854 114 V HA 0.101 4.221 4.120 0.000 0.000 0.236 114 V C 1.210 177.246 176.094 -0.096 0.000 1.157 114 V CA 1.235 63.457 62.300 -0.129 0.000 1.187 114 V CB -0.138 31.613 31.823 -0.120 0.000 0.949 114 V HN 0.997 nan 8.190 nan 0.000 0.488 115 T N -1.476 113.034 114.554 -0.074 0.000 2.923 115 T HA 0.407 4.757 4.350 0.000 0.000 0.281 115 T C 1.140 175.790 174.700 -0.084 0.000 0.995 115 T CA 0.280 62.342 62.100 -0.064 0.000 0.985 115 T CB 1.691 70.533 68.868 -0.043 0.000 1.114 115 T HN 0.175 nan 8.240 nan 0.000 0.548 116 V N -1.204 118.674 119.914 -0.060 0.000 2.515 116 V HA -0.080 4.040 4.120 0.000 0.000 0.250 116 V C 1.935 177.983 176.094 -0.077 0.000 1.058 116 V CA 1.712 63.974 62.300 -0.064 0.000 1.064 116 V CB -1.050 30.764 31.823 -0.015 0.000 0.675 116 V HN 0.847 nan 8.190 nan 0.000 0.461 117 D N 0.675 121.042 120.400 -0.055 0.000 2.144 117 D HA -0.171 4.469 4.640 0.000 0.000 0.200 117 D C 1.852 178.114 176.300 -0.062 0.000 0.978 117 D CA 1.816 55.787 54.000 -0.048 0.000 0.833 117 D CB -0.125 40.657 40.800 -0.031 0.000 0.961 117 D HN 0.485 nan 8.370 nan 0.000 0.470 118 D N 0.609 120.967 120.400 -0.070 0.000 2.123 118 D HA -0.122 4.518 4.640 0.000 0.000 0.196 118 D C 2.361 178.594 176.300 -0.112 0.000 0.992 118 D CA 0.443 54.401 54.000 -0.071 0.000 0.833 118 D CB -0.379 40.385 40.800 -0.060 0.000 0.954 118 D HN 0.069 nan 8.370 nan 0.000 0.455 119 V N 1.225 121.024 119.914 -0.191 0.000 2.255 119 V HA -0.254 3.866 4.120 0.000 0.000 0.247 119 V C 2.573 178.553 176.094 -0.189 0.000 1.051 119 V CA 1.354 63.468 62.300 -0.310 0.000 1.018 119 V CB -0.481 31.006 31.823 -0.561 0.000 0.641 119 V HN 0.182 nan 8.190 nan 0.000 0.445 120 I N -0.262 120.234 120.570 -0.124 0.000 2.163 120 I HA -0.301 3.869 4.170 0.000 0.000 0.243 120 I C 2.593 178.683 176.117 -0.044 0.000 1.085 120 I CA 2.001 63.264 61.300 -0.062 0.000 1.347 120 I CB -0.370 37.607 38.000 -0.038 0.000 1.044 120 I HN 0.363 nan 8.210 nan 0.000 0.408 121 E N 1.015 121.187 120.200 -0.047 0.000 2.038 121 E HA -0.246 4.104 4.350 0.000 0.000 0.195 121 E C 2.225 178.807 176.600 -0.029 0.000 1.000 121 E CA 1.327 57.706 56.400 -0.035 0.000 0.803 121 E CB 0.069 29.748 29.700 -0.036 0.000 0.750 121 E HN 0.144 nan 8.360 nan 0.000 0.448 122 K N 0.020 120.403 120.400 -0.027 0.000 2.113 122 K HA -0.168 4.152 4.320 0.000 0.000 0.208 122 K C 1.878 178.538 176.600 0.099 0.000 1.047 122 K CA 0.756 57.056 56.287 0.022 0.000 0.928 122 K CB -0.241 32.269 32.500 0.017 0.000 0.716 122 K HN 0.173 nan 8.250 nan 0.000 0.446 123 L N 1.013 122.279 121.223 0.072 0.000 2.465 123 L HA -0.085 4.255 4.340 0.000 0.000 0.224 123 L C 2.248 179.171 176.870 0.089 0.000 1.145 123 L CA 1.546 56.466 54.840 0.133 0.000 0.834 123 L CB -1.113 40.976 42.059 0.050 0.000 0.944 123 L HN 0.272 nan 8.230 nan 0.000 0.451 124 T N -4.690 109.873 114.554 0.016 0.000 3.007 124 T HA -0.085 4.265 4.350 0.000 0.000 0.270 124 T C 1.602 176.264 174.700 -0.064 0.000 1.107 124 T CA 1.011 63.104 62.100 -0.013 0.000 1.118 124 T CB -0.392 68.462 68.868 -0.024 0.000 0.889 124 T HN 0.392 nan 8.240 nan 0.000 0.506 125 S N -0.862 114.740 115.700 -0.164 0.000 2.557 125 S HA 0.351 4.821 4.470 0.000 0.000 0.223 125 S C -0.389 173.911 174.600 -0.500 0.000 0.969 125 S CA -0.909 57.088 58.200 -0.338 0.000 0.927 125 S CB -0.409 62.508 63.200 -0.473 0.000 0.806 125 S HN 0.531 nan 8.310 nan 0.000 0.489 126 Y N 0.700 120.995 120.300 -0.008 0.000 2.602 126 Y HA 0.680 5.230 4.550 0.000 0.000 0.342 126 Y C 0.134 176.045 175.900 0.019 0.000 1.029 126 Y CA -1.112 56.988 58.100 -0.001 0.000 1.080 126 Y CB 1.936 40.388 38.460 -0.014 0.000 1.284 126 Y HN -0.092 nan 8.280 nan 0.000 0.485 127 T N 2.904 117.591 114.554 0.221 0.000 2.949 127 T HA 0.403 4.753 4.350 0.000 0.000 0.300 127 T C -1.027 173.757 174.700 0.140 0.000 0.988 127 T CA -0.654 61.538 62.100 0.154 0.000 0.993 127 T CB 0.480 69.417 68.868 0.116 0.000 0.984 127 T HN 0.257 nan 8.240 nan 0.000 0.442 128 L N 4.345 125.656 121.223 0.146 0.000 2.410 128 L HA 0.377 4.718 4.340 0.000 0.000 0.273 128 L C -0.032 176.905 176.870 0.111 0.000 1.144 128 L CA 0.324 55.221 54.840 0.095 0.000 0.863 128 L CB 0.044 42.196 42.059 0.155 0.000 1.140 128 L HN 0.437 nan 8.230 nan 0.000 0.463 129 L N 2.819 124.052 121.223 0.017 0.000 2.322 129 L HA 0.414 4.754 4.340 0.000 0.000 0.269 129 L C 0.794 177.670 176.870 0.009 0.000 1.012 129 L CA -0.679 54.197 54.840 0.061 0.000 0.815 129 L CB 0.999 43.092 42.059 0.056 0.000 1.295 129 L HN 0.523 nan 8.230 nan 0.000 0.438 130 N N 1.946 120.724 118.700 0.129 0.000 3.193 130 N HA -0.018 4.722 4.740 0.000 0.000 0.312 130 N C -0.573 174.989 175.510 0.087 0.000 1.261 130 N CA 0.081 53.229 53.050 0.163 0.000 1.208 130 N CB 0.238 38.846 38.487 0.202 0.000 1.471 130 N HN 0.550 nan 8.380 nan 0.000 0.548 131 E N 0.688 120.901 120.200 0.022 0.000 2.156 131 E HA 0.399 4.749 4.350 0.000 0.000 0.279 131 E C -0.512 176.092 176.600 0.006 0.000 0.965 131 E CA -0.667 55.745 56.400 0.020 0.000 0.789 131 E CB 1.235 30.941 29.700 0.010 0.000 1.098 131 E HN 0.348 nan 8.360 nan 0.000 0.397 132 A N 4.364 127.201 122.820 0.030 0.000 2.251 132 A HA 0.350 4.671 4.320 0.000 0.000 0.278 132 A C -0.189 177.371 177.584 -0.040 0.000 1.206 132 A CA -0.415 51.632 52.037 0.016 0.000 0.822 132 A CB 0.385 19.421 19.000 0.060 0.000 1.187 132 A HN 0.876 nan 8.150 nan 0.000 0.504 133 N N -1.442 117.211 118.700 -0.079 0.000 2.277 133 N HA 0.279 5.020 4.740 0.000 0.000 0.286 133 N C -0.017 175.444 175.510 -0.082 0.000 1.140 133 N CA -0.160 52.833 53.050 -0.094 0.000 0.799 133 N CB 1.436 39.832 38.487 -0.151 0.000 1.596 133 N HN 0.632 nan 8.380 nan 0.000 0.473 134 I N -1.681 118.859 120.570 -0.051 0.000 3.083 134 I HA -0.022 4.148 4.170 0.000 0.000 0.273 134 I C 1.011 177.106 176.117 -0.037 0.000 1.297 134 I CA 0.552 61.835 61.300 -0.029 0.000 1.452 134 I CB -0.163 37.831 38.000 -0.010 0.000 1.078 134 I HN 0.390 nan 8.210 nan 0.000 0.484 135 I N 0.561 121.091 120.570 -0.066 0.000 2.296 135 I HA -0.069 4.101 4.170 0.000 0.000 0.242 135 I C 2.119 178.192 176.117 -0.074 0.000 1.087 135 I CA 1.240 62.506 61.300 -0.057 0.000 1.393 135 I CB -0.820 37.145 38.000 -0.060 0.000 1.093 135 I HN 0.311 nan 8.210 nan 0.000 0.421 136 L N 0.081 121.188 121.223 -0.194 0.000 2.408 136 L HA 0.290 4.630 4.340 0.000 0.000 0.215 136 L C 1.741 178.453 176.870 -0.262 0.000 1.081 136 L CA 1.183 55.822 54.840 -0.335 0.000 0.840 136 L CB -1.054 40.525 42.059 -0.800 0.000 1.002 136 L HN 0.483 nan 8.230 nan 0.000 0.468 137 G N -0.262 108.438 108.800 -0.166 0.000 2.175 137 G HA2 -0.277 3.683 3.960 0.000 0.000 0.244 137 G HA3 -0.277 3.683 3.960 0.000 0.000 0.244 137 G C 0.295 175.288 174.900 0.155 0.000 0.982 137 G CA 0.384 45.509 45.100 0.042 0.000 0.641 137 G HN 0.347 nan 8.290 nan 0.000 0.527 138 F N -2.306 117.681 119.950 0.061 0.000 2.711 138 F HA 0.847 5.374 4.527 0.000 0.000 0.313 138 F C -0.179 175.657 175.800 0.061 0.000 1.141 138 F CA -1.635 56.403 58.000 0.063 0.000 0.941 138 F CB 0.883 39.929 39.000 0.077 0.000 1.349 138 F HN 0.675 nan 8.300 nan 0.000 0.464 139 A N 2.747 125.740 122.820 0.288 0.000 2.310 139 A HA 0.608 4.929 4.320 0.000 0.000 0.300 139 A C -2.537 175.278 177.584 0.386 0.000 1.269 139 A CA -1.643 50.503 52.037 0.183 0.000 0.909 139 A CB -0.784 18.306 19.000 0.150 0.000 1.144 139 A HN 0.501 nan 8.150 nan 0.000 0.540 140 P HA 0.157 nan 4.420 nan 0.000 0.268 140 P C -2.813 174.566 177.300 0.130 0.000 1.205 140 P CA -1.155 62.090 63.100 0.242 0.000 0.771 140 P CB 0.141 31.902 31.700 0.101 0.000 0.858 141 P HA 0.197 nan 4.420 nan 0.000 0.275 141 P C -0.897 176.287 177.300 -0.194 0.000 1.276 141 P CA 0.195 63.206 63.100 -0.148 0.000 0.782 141 P CB 0.385 31.913 31.700 -0.287 0.000 0.851 142 L N 4.314 125.586 121.223 0.083 0.000 2.350 142 L HA 0.550 4.890 4.340 0.000 0.000 0.260 142 L C 0.599 177.422 176.870 -0.077 0.000 1.015 142 L CA -1.045 53.769 54.840 -0.043 0.000 0.821 142 L CB 1.585 43.556 42.059 -0.147 0.000 1.370 142 L HN 0.577 nan 8.230 nan 0.000 0.416 143 H N -1.084 117.736 119.070 -0.418 0.000 2.855 143 H HA 0.787 5.343 4.556 0.000 0.000 0.363 143 H C -1.613 173.266 175.328 -0.748 0.000 1.185 143 H CA -0.900 54.800 56.048 -0.580 0.000 1.174 143 H CB 1.868 31.174 29.762 -0.759 0.000 1.857 143 H HN 0.375 nan 8.280 nan 0.000 0.565 144 Y N -0.446 119.805 120.300 -0.081 0.000 2.536 144 Y HA 0.470 5.020 4.550 0.000 0.000 0.347 144 Y C 0.035 175.694 175.900 -0.403 0.000 1.000 144 Y CA -0.947 57.013 58.100 -0.234 0.000 1.051 144 Y CB 2.737 41.138 38.460 -0.098 0.000 1.259 144 Y HN 0.811 nan 8.280 nan 0.000 0.468 145 T N 2.112 116.364 114.554 -0.504 0.000 2.912 145 T HA 0.778 5.128 4.350 0.000 0.000 0.299 145 T C -1.806 172.369 174.700 -0.875 0.000 1.052 145 T CA -0.553 61.255 62.100 -0.486 0.000 0.996 145 T CB 0.399 69.087 68.868 -0.301 0.000 1.070 145 T HN 0.378 nan 8.240 nan 0.000 0.465 146 F N 1.574 121.410 119.950 -0.190 0.000 2.578 146 F HA 0.647 5.174 4.527 0.000 0.000 0.311 146 F C 0.228 175.909 175.800 -0.197 0.000 1.094 146 F CA -0.681 57.187 58.000 -0.220 0.000 0.923 146 F CB 2.932 41.850 39.000 -0.137 0.000 1.230 146 F HN 0.430 nan 8.300 nan 0.000 0.450 147 T N 1.539 116.079 114.554 -0.022 0.000 3.011 147 T HA 0.244 4.594 4.350 0.000 0.000 0.303 147 T C -0.995 173.713 174.700 0.013 0.000 0.997 147 T CA -0.788 61.304 62.100 -0.013 0.000 1.007 147 T CB 1.439 70.298 68.868 -0.015 0.000 1.017 147 T HN 0.327 nan 8.240 nan 0.000 0.443 148 D N 1.462 121.870 120.400 0.014 0.000 2.354 148 D HA 0.298 4.938 4.640 0.000 0.000 0.238 148 D C 1.391 177.697 176.300 0.009 0.000 1.250 148 D CA -0.174 53.827 54.000 0.002 0.000 0.911 148 D CB 0.827 41.626 40.800 -0.002 0.000 1.163 148 D HN 0.578 nan 8.370 nan 0.000 0.456 149 A N 0.611 123.429 122.820 -0.002 0.000 1.969 149 A HA -0.152 4.168 4.320 0.000 0.000 0.218 149 A C 2.017 179.604 177.584 0.006 0.000 1.169 149 A CA 1.898 53.937 52.037 0.004 0.000 0.635 149 A CB -0.547 18.448 19.000 -0.009 0.000 0.810 149 A HN 0.524 nan 8.150 nan 0.000 0.445 150 S N -1.843 113.858 115.700 0.001 0.000 2.447 150 S HA 0.278 4.748 4.470 0.000 0.000 0.233 150 S C 1.559 176.165 174.600 0.009 0.000 1.006 150 S CA 1.331 59.533 58.200 0.003 0.000 0.957 150 S CB -0.395 62.805 63.200 -0.000 0.000 0.773 150 S HN 1.904 nan 8.310 nan 0.000 0.507 151 G N 0.332 109.140 108.800 0.015 0.000 2.179 151 G HA2 -0.217 3.743 3.960 0.000 0.000 0.220 151 G HA3 -0.217 3.743 3.960 0.000 0.000 0.220 151 G C -0.224 174.687 174.900 0.018 0.000 0.990 151 G CA 0.064 45.176 45.100 0.021 0.000 0.646 151 G HN 0.580 nan 8.290 nan 0.000 0.517 152 E N 0.992 121.199 120.200 0.012 0.000 2.316 152 E HA 0.521 4.872 4.350 0.000 0.000 0.275 152 E C -0.388 176.219 176.600 0.011 0.000 1.029 152 E CA 0.116 56.521 56.400 0.009 0.000 0.871 152 E CB 0.677 30.379 29.700 0.004 0.000 1.022 152 E HN 0.177 nan 8.360 nan 0.000 0.418 153 S N 3.348 119.052 115.700 0.006 0.000 2.513 153 S HA 0.570 5.040 4.470 0.000 0.000 0.299 153 S C -0.292 174.296 174.600 -0.019 0.000 1.087 153 S CA -0.727 57.472 58.200 -0.002 0.000 1.012 153 S CB 0.883 64.081 63.200 -0.004 0.000 1.044 153 S HN 0.513 nan 8.310 nan 0.000 0.485 154 I N -0.912 119.656 120.570 -0.003 0.000 3.145 154 I HA 0.898 5.068 4.170 0.000 0.000 0.313 154 I C -1.366 174.733 176.117 -0.029 0.000 1.122 154 I CA -1.165 60.130 61.300 -0.008 0.000 0.987 154 I CB 1.914 39.944 38.000 0.050 0.000 1.236 154 I HN 0.305 nan 8.210 nan 0.000 0.453 155 V N 3.388 123.286 119.914 -0.028 0.000 2.577 155 V HA 0.508 4.628 4.120 0.000 0.000 0.303 155 V C -0.558 175.607 176.094 0.119 0.000 1.042 155 V CA -0.293 61.994 62.300 -0.020 0.000 0.872 155 V CB 1.940 33.682 31.823 -0.134 0.000 0.998 155 V HN 0.525 nan 8.190 nan 0.000 0.423 156 I N 4.091 124.761 120.570 0.167 0.000 2.389 156 I HA 0.481 4.651 4.170 0.000 0.000 0.288 156 I C -0.207 176.062 176.117 0.253 0.000 0.999 156 I CA -0.177 61.265 61.300 0.237 0.000 1.129 156 I CB 1.807 39.996 38.000 0.316 0.000 1.288 156 I HN 0.584 nan 8.210 nan 0.000 0.444 157 E N 7.855 128.193 120.200 0.230 0.000 2.191 157 E HA 0.330 4.680 4.350 0.000 0.000 0.263 157 E C -2.399 174.402 176.600 0.335 0.000 0.881 157 E CA -1.882 54.652 56.400 0.223 0.000 0.757 157 E CB 1.810 31.619 29.700 0.181 0.000 1.147 157 E HN 0.233 nan 8.360 nan 0.000 0.414 158 P HA 0.105 nan 4.420 nan 0.000 0.252 158 P C -0.858 176.622 177.300 0.299 0.000 1.727 158 P CA -0.208 63.106 63.100 0.357 0.000 1.134 158 P CB 0.400 32.370 31.700 0.450 0.000 1.876 159 D N 1.710 122.277 120.400 0.278 0.000 2.411 159 D HA 0.076 4.716 4.640 0.000 0.000 0.251 159 D C 1.452 177.821 176.300 0.115 0.000 1.201 159 D CA -0.446 53.693 54.000 0.232 0.000 0.996 159 D CB 1.329 42.282 40.800 0.256 0.000 1.101 159 D HN 0.105 nan 8.370 nan 0.000 0.504 160 K N -0.199 120.242 120.400 0.069 0.000 2.103 160 K HA -0.122 4.198 4.320 0.000 0.000 0.207 160 K C 1.369 177.996 176.600 0.044 0.000 1.048 160 K CA 1.346 57.644 56.287 0.018 0.000 0.930 160 K CB -0.159 32.330 32.500 -0.019 0.000 0.716 160 K HN 0.533 nan 8.250 nan 0.000 0.444 161 T N -2.066 112.530 114.554 0.071 0.000 3.169 161 T HA 0.311 4.661 4.350 0.000 0.000 0.250 161 T C 0.671 175.418 174.700 0.079 0.000 1.111 161 T CA 0.205 62.346 62.100 0.068 0.000 1.010 161 T CB 0.271 69.183 68.868 0.073 0.000 0.984 161 T HN 0.390 nan 8.240 nan 0.000 0.537 162 G N 1.165 110.023 108.800 0.096 0.000 2.462 162 G HA2 0.064 4.024 3.960 0.000 0.000 0.685 162 G HA3 0.064 4.024 3.960 0.000 0.000 0.685 162 G C -0.902 174.078 174.900 0.133 0.000 1.295 162 G CA -0.936 44.228 45.100 0.106 0.000 0.941 162 G HN 0.276 nan 8.290 nan 0.000 0.554 163 I N 1.258 121.909 120.570 0.135 0.000 2.741 163 I HA 0.176 4.346 4.170 0.000 0.000 0.288 163 I C 1.062 177.246 176.117 0.110 0.000 1.192 163 I CA 0.830 62.220 61.300 0.150 0.000 1.426 163 I CB 0.278 38.358 38.000 0.133 0.000 1.367 163 I HN 0.482 nan 8.210 nan 0.000 0.563 164 T N 7.550 122.175 114.554 0.119 0.000 2.771 164 T HA 0.524 4.874 4.350 0.000 0.000 0.281 164 T C 0.137 174.797 174.700 -0.066 0.000 0.982 164 T CA -0.481 61.634 62.100 0.024 0.000 0.978 164 T CB 1.482 70.395 68.868 0.074 0.000 0.930 164 T HN 0.163 nan 8.240 nan 0.000 0.447 165 I N 3.714 124.178 120.570 -0.178 0.000 2.377 165 I HA 0.325 4.495 4.170 0.000 0.000 0.293 165 I C 0.059 175.945 176.117 -0.385 0.000 0.987 165 I CA -0.741 60.461 61.300 -0.165 0.000 1.185 165 I CB 1.362 39.325 38.000 -0.063 0.000 1.341 165 I HN 0.595 nan 8.210 nan 0.000 0.455 166 H N 6.031 125.098 119.070 -0.005 0.000 2.587 166 H HA 0.440 4.996 4.556 0.000 0.000 0.325 166 H C -0.262 175.009 175.328 -0.095 0.000 1.012 166 H CA -0.549 55.461 56.048 -0.063 0.000 1.213 166 H CB 1.831 31.462 29.762 -0.219 0.000 1.431 166 H HN 0.381 nan 8.280 nan 0.000 0.492 167 R N 2.205 122.727 120.500 0.037 0.000 2.486 167 R HA 0.132 4.472 4.340 0.000 0.000 0.286 167 R C 0.103 176.410 176.300 0.011 0.000 0.999 167 R CA -0.928 55.180 56.100 0.013 0.000 0.993 167 R CB 1.468 31.776 30.300 0.013 0.000 1.084 167 R HN 0.686 nan 8.270 nan 0.000 0.487 168 K N -0.116 120.284 120.400 -0.001 0.000 4.768 168 K HA -0.230 4.090 4.320 0.000 0.000 0.286 168 K C -0.224 176.383 176.600 0.011 0.000 0.770 168 K CA 0.969 57.258 56.287 0.003 0.000 0.824 168 K CB -1.565 30.944 32.500 0.015 0.000 1.900 168 K HN 0.789 nan 8.250 nan 0.000 0.407 169 T N -0.975 113.558 114.554 -0.035 0.000 2.867 169 T HA 0.453 4.803 4.350 0.000 0.000 0.286 169 T C 1.611 176.362 174.700 0.084 0.000 1.022 169 T CA -0.385 61.705 62.100 -0.016 0.000 0.933 169 T CB 0.627 69.267 68.868 -0.381 0.000 1.280 169 T HN 0.596 nan 8.240 nan 0.000 0.566 170 I N -2.348 118.348 120.570 0.210 0.000 3.444 170 I HA 0.409 4.579 4.170 0.000 0.000 0.287 170 I C 1.414 177.570 176.117 0.065 0.000 1.302 170 I CA 0.114 61.488 61.300 0.125 0.000 1.368 170 I CB -1.089 36.989 38.000 0.130 0.000 1.048 170 I HN 1.009 nan 8.210 nan 0.000 0.487 171 G N 1.324 110.163 108.800 0.065 0.000 2.212 171 G HA2 -0.164 3.797 3.960 0.000 0.000 0.255 171 G HA3 -0.164 3.797 3.960 0.000 0.000 0.255 171 G C -0.191 174.719 174.900 0.016 0.000 1.062 171 G CA 0.116 45.242 45.100 0.043 0.000 0.815 171 G HN 0.374 nan 8.290 nan 0.000 0.497 172 V N 0.775 120.688 119.914 -0.002 0.000 2.841 172 V HA 0.898 5.019 4.120 0.000 0.000 0.310 172 V C 0.122 176.154 176.094 -0.104 0.000 1.090 172 V CA -0.686 61.497 62.300 -0.196 0.000 0.930 172 V CB 2.250 33.742 31.823 -0.551 0.000 1.014 172 V HN 0.515 nan 8.190 nan 0.000 0.425 173 M N 3.701 123.216 119.600 -0.141 0.000 2.333 173 M HA 0.409 4.890 4.480 0.000 0.000 0.286 173 M C -0.331 175.971 176.300 0.002 0.000 1.113 173 M CA -0.072 55.240 55.300 0.021 0.000 0.959 173 M CB 2.343 34.933 32.600 -0.017 0.000 1.776 173 M HN 0.991 nan 8.290 nan 0.000 0.492 174 T N 1.738 116.359 114.554 0.111 0.000 1.654 174 T HA 0.588 4.938 4.350 0.000 0.000 0.183 174 T C 0.133 175.019 174.700 0.309 0.000 0.710 174 T CA -0.130 62.056 62.100 0.143 0.000 1.182 174 T CB 0.665 69.601 68.868 0.114 0.000 3.311 174 T HN 0.694 nan 8.240 nan 0.000 0.424 175 N N 0.052 118.915 118.700 0.271 0.000 3.178 175 N HA 0.592 5.332 4.740 0.000 0.000 0.352 175 N C -0.795 174.871 175.510 0.260 0.000 1.423 175 N CA -0.870 52.329 53.050 0.248 0.000 0.698 175 N CB 0.762 39.379 38.487 0.218 0.000 1.400 175 N HN 0.529 nan 8.380 nan 0.000 0.586 176 S N 1.599 117.426 115.700 0.212 0.000 2.576 176 S HA 0.173 4.643 4.470 0.000 0.000 0.272 176 S C -2.036 172.615 174.600 0.085 0.000 1.352 176 S CA -0.707 57.573 58.200 0.133 0.000 1.021 176 S CB 0.366 63.612 63.200 0.076 0.000 0.887 176 S HN 0.370 nan 8.310 nan 0.000 0.542 177 P HA 0.248 nan 4.420 nan 0.000 0.341 177 P C 0.344 177.465 177.300 -0.298 0.000 1.332 177 P CA -0.410 62.221 63.100 -0.782 0.000 0.769 177 P CB -0.223 30.866 31.700 -1.018 0.000 1.726 178 G N -1.942 106.626 108.800 -0.388 0.000 2.614 178 G HA2 -0.057 3.903 3.960 0.000 0.000 0.239 178 G HA3 -0.057 3.903 3.960 0.000 0.000 0.239 178 G C 0.432 175.410 174.900 0.130 0.000 1.240 178 G CA -0.163 44.969 45.100 0.053 0.000 0.842 178 G HN 0.473 nan 8.290 nan 0.000 0.584 179 Y N 0.368 120.651 120.300 -0.028 0.000 2.128 179 Y HA -0.249 4.301 4.550 0.000 0.000 0.284 179 Y C 2.694 178.463 175.900 -0.218 0.000 1.154 179 Y CA 2.692 60.674 58.100 -0.197 0.000 1.149 179 Y CB -0.077 38.073 38.460 -0.517 0.000 0.976 179 Y HN 0.711 nan 8.280 nan 0.000 0.505 180 E N -0.629 119.423 120.200 -0.246 0.000 2.118 180 E HA -0.298 4.053 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 1.801 58.103 56.400 -0.162 0.000 0.804 180 E CB -0.702 29.057 29.700 0.098 0.000 0.741 180 E HN 0.667 nan 8.360 nan 0.000 0.458 181 W N 0.661 121.797 121.300 -0.274 0.000 2.333 181 W HA -0.238 4.423 4.660 0.000 0.000 0.316 181 W C 2.241 178.485 176.519 -0.459 0.000 1.215 181 W CA 2.140 59.291 57.345 -0.324 0.000 1.278 181 W CB -0.242 29.011 29.460 -0.345 0.000 1.154 181 W HN 0.232 nan 8.180 nan 0.000 0.486 182 H N -0.529 118.409 119.070 -0.220 0.000 2.353 182 H HA -0.207 4.349 4.556 0.000 0.000 0.300 182 H C 2.090 176.905 175.328 -0.855 0.000 1.090 182 H CA 2.059 57.682 56.048 -0.709 0.000 1.327 182 H CB -0.814 28.033 29.762 -1.524 0.000 1.383 182 H HN 0.390 nan 8.280 nan 0.000 0.508 183 Q N 0.310 119.689 119.800 -0.701 0.000 2.124 183 Q HA -0.117 4.223 4.340 0.000 0.000 0.202 183 Q C 1.903 177.709 176.000 -0.324 0.000 0.977 183 Q CA 1.694 57.205 55.803 -0.487 0.000 0.850 183 Q CB 0.208 28.611 28.738 -0.558 0.000 0.901 183 Q HN 0.310 nan 8.270 nan 0.000 0.429 184 T N 0.633 114.958 114.554 -0.382 0.000 2.777 184 T HA -0.138 4.213 4.350 0.000 0.000 0.266 184 T C 1.492 175.966 174.700 -0.377 0.000 1.040 184 T CA 1.239 63.136 62.100 -0.338 0.000 1.141 184 T CB -0.378 68.268 68.868 -0.368 0.000 0.868 184 T HN 0.444 nan 8.240 nan 0.000 0.444 185 N N 0.733 119.070 118.700 -0.605 0.000 2.137 185 N HA -0.113 4.627 4.740 0.000 0.000 0.190 185 N C 1.828 177.292 175.510 -0.077 0.000 1.017 185 N CA 0.882 53.645 53.050 -0.478 0.000 0.859 185 N CB -0.224 37.842 38.487 -0.703 0.000 1.002 185 N HN 0.337 nan 8.380 nan 0.000 0.428 186 L N 0.848 122.052 121.223 -0.032 0.000 2.051 186 L HA -0.234 4.107 4.340 0.000 0.000 0.214 186 L C 2.489 179.501 176.870 0.237 0.000 1.076 186 L CA 1.426 56.380 54.840 0.191 0.000 0.758 186 L CB -0.441 41.684 42.059 0.110 0.000 0.890 186 L HN 0.192 nan 8.230 nan 0.000 0.433 187 R N -0.136 120.410 120.500 0.077 0.000 2.127 187 R HA -0.156 4.184 4.340 0.000 0.000 0.238 187 R C 2.318 178.633 176.300 0.025 0.000 1.134 187 R CA 1.255 57.383 56.100 0.047 0.000 0.975 187 R CB -0.531 29.753 30.300 -0.026 0.000 0.865 187 R HN 0.404 nan 8.270 nan 0.000 0.447 188 A N -0.207 122.611 122.820 -0.003 0.000 2.168 188 A HA -0.099 4.221 4.320 0.000 0.000 0.215 188 A C 0.740 178.098 177.584 -0.377 0.000 1.152 188 A CA 0.881 52.804 52.037 -0.189 0.000 0.716 188 A CB -0.106 18.747 19.000 -0.244 0.000 0.794 188 A HN 0.351 nan 8.150 nan 0.000 0.465 189 Y N -0.700 119.557 120.300 -0.073 0.000 2.660 189 Y HA 0.239 4.789 4.550 0.000 0.000 0.254 189 Y C 1.563 177.341 175.900 -0.204 0.000 1.176 189 Y CA -0.502 57.473 58.100 -0.207 0.000 1.195 189 Y CB -0.253 37.982 38.460 -0.375 0.000 1.190 189 Y HN 0.428 nan 8.280 nan 0.000 0.535 190 I N -2.725 117.915 120.570 0.116 0.000 2.850 190 I HA -0.009 4.162 4.170 0.000 0.000 0.266 190 I C 1.917 178.108 176.117 0.123 0.000 1.257 190 I CA 1.545 62.972 61.300 0.212 0.000 1.465 190 I CB -0.273 37.833 38.000 0.178 0.000 1.091 190 I HN 0.190 nan 8.210 nan 0.000 0.467 191 G N 1.253 110.060 108.800 0.012 0.000 2.744 191 G HA2 0.082 4.043 3.960 0.000 0.000 0.211 191 G HA3 0.082 4.043 3.960 0.000 0.000 0.211 191 G C 0.700 175.583 174.900 -0.027 0.000 1.143 191 G CA -0.059 45.035 45.100 -0.010 0.000 0.788 191 G HN 0.267 nan 8.290 nan 0.000 0.534 192 V N 2.497 122.362 119.914 -0.082 0.000 2.381 192 V HA 0.374 4.495 4.120 0.000 0.000 0.257 192 V C 0.771 176.879 176.094 0.022 0.000 1.057 192 V CA 0.412 62.650 62.300 -0.104 0.000 1.013 192 V CB -0.172 31.435 31.823 -0.359 0.000 1.069 192 V HN 0.432 nan 8.190 nan 0.000 0.484 193 T N 3.077 117.623 114.554 -0.014 0.000 2.831 193 T HA 0.549 4.899 4.350 0.000 0.000 0.287 193 T C -2.292 172.286 174.700 -0.204 0.000 1.070 193 T CA -1.937 60.051 62.100 -0.187 0.000 1.010 193 T CB 2.281 71.064 68.868 -0.143 0.000 1.264 193 T HN 0.249 nan 8.240 nan 0.000 0.532 194 P HA 0.136 nan 4.420 nan 0.000 0.229 194 P C -0.360 176.863 177.300 -0.128 0.000 1.160 194 P CA 0.355 63.317 63.100 -0.230 0.000 0.777 194 P CB -0.241 31.294 31.700 -0.275 0.000 0.814 195 N N 0.983 119.615 118.700 -0.112 0.000 2.479 195 N HA 0.273 5.013 4.740 0.000 0.000 0.285 195 N C -2.502 172.980 175.510 -0.048 0.000 1.075 195 N CA -1.856 51.154 53.050 -0.066 0.000 0.967 195 N CB -0.127 38.329 38.487 -0.051 0.000 1.137 195 N HN 0.048 nan 8.380 nan 0.000 0.472 196 P HA 0.147 nan 4.420 nan 0.000 0.271 196 P C -2.395 174.883 177.300 -0.035 0.000 1.216 196 P CA -0.909 62.169 63.100 -0.037 0.000 0.776 196 P CB -0.211 31.470 31.700 -0.033 0.000 0.881 197 P HA 0.141 nan 4.420 nan 0.000 0.271 197 P C -0.054 177.224 177.300 -0.036 0.000 1.218 197 P CA -0.039 63.036 63.100 -0.040 0.000 0.780 197 P CB 0.646 32.315 31.700 -0.052 0.000 0.901 198 Q N 0.765 120.547 119.800 -0.031 0.000 2.421 198 Q HA 0.080 4.420 4.340 0.000 0.000 0.255 198 Q C -0.045 175.937 176.000 -0.030 0.000 1.013 198 Q CA -0.089 55.698 55.803 -0.026 0.000 0.895 198 Q CB 0.384 29.109 28.738 -0.021 0.000 1.271 198 Q HN 0.426 nan 8.270 nan 0.000 0.460 199 D N 1.214 121.599 120.400 -0.026 0.000 2.362 199 D HA 0.272 4.912 4.640 0.000 0.000 0.242 199 D C 0.048 176.333 176.300 -0.025 0.000 1.132 199 D CA 0.136 54.119 54.000 -0.027 0.000 0.907 199 D CB 0.578 41.366 40.800 -0.020 0.000 1.195 199 D HN 0.412 nan 8.370 nan 0.000 0.429 200 I N -3.165 117.389 120.570 -0.027 0.000 3.445 200 I HA 0.590 4.760 4.170 0.000 0.000 0.303 200 I C -0.562 175.544 176.117 -0.018 0.000 1.129 200 I CA -1.048 60.239 61.300 -0.023 0.000 0.989 200 I CB 1.746 39.730 38.000 -0.027 0.000 1.314 200 I HN 0.039 nan 8.210 nan 0.000 0.488 201 M N 1.713 121.304 119.600 -0.015 0.000 2.550 201 M HA 0.499 4.979 4.480 0.000 0.000 0.292 201 M C -1.425 174.869 176.300 -0.011 0.000 1.221 201 M CA -0.448 54.846 55.300 -0.011 0.000 0.873 201 M CB 2.710 35.306 32.600 -0.008 0.000 1.727 201 M HN 0.575 nan 8.290 nan 0.000 0.459 202 M N 1.904 121.499 119.600 -0.008 0.000 1.980 202 M HA 0.383 4.863 4.480 0.000 0.000 0.282 202 M C 0.460 176.757 176.300 -0.004 0.000 0.878 202 M CA -0.068 55.228 55.300 -0.007 0.000 0.900 202 M CB 1.393 33.989 32.600 -0.006 0.000 1.577 202 M HN 1.080 nan 8.290 nan 0.000 0.396 203 G N 2.398 111.196 108.800 -0.004 0.000 2.565 203 G HA2 -0.272 3.688 3.960 0.000 0.000 0.295 203 G HA3 -0.272 3.688 3.960 0.000 0.000 0.295 203 G C 0.234 175.133 174.900 -0.002 0.000 1.165 203 G CA 0.475 45.573 45.100 -0.003 0.000 0.977 203 G HN 0.627 nan 8.290 nan 0.000 0.546 204 D N 0.936 121.335 120.400 -0.001 0.000 2.349 204 D HA 0.208 4.848 4.640 0.000 0.000 0.214 204 D C 1.062 177.363 176.300 0.001 0.000 1.063 204 D CA 0.010 54.010 54.000 -0.000 0.000 0.847 204 D CB 0.229 41.030 40.800 0.000 0.000 0.933 204 D HN 0.287 nan 8.370 nan 0.000 0.513 205 L N 1.711 122.935 121.223 0.001 0.000 2.319 205 L HA 0.109 4.449 4.340 0.000 0.000 0.280 205 L C -0.131 176.739 176.870 0.001 0.000 1.099 205 L CA -0.139 54.703 54.840 0.003 0.000 0.828 205 L CB 0.859 42.921 42.059 0.004 0.000 1.150 205 L HN -0.266 nan 8.230 nan 0.000 0.442 206 D N 6.064 126.466 120.400 0.003 0.000 2.264 206 D HA 0.319 4.959 4.640 0.000 0.000 0.250 206 D C -0.376 175.925 176.300 0.002 0.000 1.113 206 D CA 0.021 54.021 54.000 0.001 0.000 0.871 206 D CB 1.824 42.626 40.800 0.003 0.000 1.167 206 D HN 0.361 nan 8.370 nan 0.000 0.447 207 L N 1.992 123.210 121.223 -0.008 0.000 2.325 207 L HA 0.360 4.700 4.340 0.000 0.000 0.281 207 L C 0.419 177.272 176.870 -0.028 0.000 1.004 207 L CA -0.288 54.542 54.840 -0.017 0.000 0.823 207 L CB 2.045 44.086 42.059 -0.029 0.000 1.236 207 L HN 0.166 nan 8.230 nan 0.000 0.415 208 T N 2.810 117.349 114.554 -0.025 0.000 2.906 208 T HA 0.588 4.938 4.350 0.000 0.000 0.295 208 T C -2.495 172.171 174.700 -0.057 0.000 1.061 208 T CA -1.226 60.856 62.100 -0.030 0.000 1.000 208 T CB 1.893 70.761 68.868 0.000 0.000 1.103 208 T HN 0.268 nan 8.240 nan 0.000 0.486 209 P HA 0.182 nan 4.420 nan 0.000 0.268 209 P C 0.388 177.697 177.300 0.014 0.000 1.208 209 P CA -0.241 62.785 63.100 -0.124 0.000 0.777 209 P CB 0.247 31.905 31.700 -0.070 0.000 0.875 210 F N 0.251 120.196 119.950 -0.008 0.000 2.216 210 F HA 0.044 4.571 4.527 0.000 0.000 0.300 210 F C 1.894 177.688 175.800 -0.010 0.000 1.085 210 F CA 1.606 59.602 58.000 -0.008 0.000 1.326 210 F CB -1.055 37.941 39.000 -0.006 0.000 1.027 210 F HN 0.516 nan 8.300 nan 0.000 0.497 211 G N -1.867 107.028 108.800 0.159 0.000 3.403 211 G HA2 0.296 4.256 3.960 0.000 0.000 0.156 211 G HA3 0.296 4.256 3.960 0.000 0.000 0.156 211 G C -0.928 173.994 174.900 0.036 0.000 1.210 211 G CA -0.292 44.856 45.100 0.079 0.000 1.452 211 G HN 0.029 nan 8.290 nan 0.000 0.720 212 Q N -1.068 118.746 119.800 0.023 0.000 2.418 212 Q HA 0.586 4.926 4.340 0.000 0.000 0.276 212 Q C 0.694 176.692 176.000 -0.003 0.000 1.081 212 Q CA 0.625 56.427 55.803 -0.003 0.000 0.864 212 Q CB 1.670 30.398 28.738 -0.017 0.000 1.384 212 Q HN 1.762 nan 8.270 nan 0.000 0.467 213 G N -0.323 108.466 108.800 -0.019 0.000 2.213 213 G HA2 -0.278 3.682 3.960 0.000 0.000 0.236 213 G HA3 -0.278 3.682 3.960 0.000 0.000 0.236 213 G C 0.756 175.658 174.900 0.003 0.000 0.991 213 G CA 0.608 45.702 45.100 -0.011 0.000 0.629 213 G HN 0.890 nan 8.290 nan 0.000 0.517 214 A N 0.824 123.636 122.820 -0.014 0.000 2.216 214 A HA 0.453 4.774 4.320 0.000 0.000 0.214 214 A C 2.520 180.092 177.584 -0.020 0.000 1.160 214 A CA 1.910 53.931 52.037 -0.026 0.000 0.725 214 A CB -0.687 18.274 19.000 -0.064 0.000 0.784 214 A HN 1.585 nan 8.150 nan 0.000 0.472 215 G N -0.391 108.400 108.800 -0.014 0.000 2.471 215 G HA2 0.069 4.029 3.960 0.000 0.000 0.219 215 G HA3 0.069 4.029 3.960 0.000 0.000 0.219 215 G C 1.272 176.181 174.900 0.015 0.000 1.125 215 G CA 0.941 46.032 45.100 -0.014 0.000 0.775 215 G HN 0.638 nan 8.290 nan 0.000 0.548 216 G N 0.006 108.845 108.800 0.066 0.000 2.920 216 G HA2 0.179 4.139 3.960 0.000 0.000 0.208 216 G HA3 0.179 4.139 3.960 0.000 0.000 0.208 216 G C 0.650 175.578 174.900 0.046 0.000 1.159 216 G CA -0.385 44.783 45.100 0.114 0.000 0.784 216 G HN 0.382 nan 8.290 nan 0.000 0.535 217 L N 1.258 122.490 121.223 0.016 0.000 2.706 217 L HA 0.340 4.680 4.340 0.000 0.000 0.282 217 L C 1.317 178.181 176.870 -0.010 0.000 1.219 217 L CA 1.522 56.361 54.840 -0.003 0.000 0.935 217 L CB 0.005 42.047 42.059 -0.028 0.000 1.204 217 L HN 0.375 nan 8.230 nan 0.000 0.491 218 G N 3.445 112.251 108.800 0.009 0.000 2.612 218 G HA2 -0.197 3.763 3.960 0.000 0.000 0.200 218 G HA3 -0.197 3.763 3.960 0.000 0.000 0.200 218 G C 0.226 175.207 174.900 0.135 0.000 1.053 218 G CA -0.071 45.047 45.100 0.030 0.000 0.707 218 G HN 0.658 nan 8.290 nan 0.000 0.497 219 L N 3.975 125.230 121.223 0.052 0.000 2.540 219 L HA 0.295 4.636 4.340 0.000 0.000 0.276 219 L C -1.154 175.714 176.870 -0.004 0.000 1.212 219 L CA -0.895 53.926 54.840 -0.031 0.000 0.893 219 L CB 0.635 42.620 42.059 -0.124 0.000 1.138 219 L HN 0.218 nan 8.230 nan 0.000 0.491 220 P HA 0.148 nan 4.420 nan 0.000 0.279 220 P C 0.104 177.360 177.300 -0.073 0.000 1.239 220 P CA -0.405 62.678 63.100 -0.029 0.000 0.789 220 P CB 1.354 33.040 31.700 -0.024 0.000 0.933 221 G N 1.627 110.379 108.800 -0.080 0.000 3.126 221 G HA2 0.045 4.005 3.960 0.000 0.000 0.224 221 G HA3 0.045 4.005 3.960 0.000 0.000 0.224 221 G C 0.176 174.887 174.900 -0.316 0.000 1.142 221 G CA -0.169 44.840 45.100 -0.151 0.000 0.759 221 G HN 0.642 nan 8.290 nan 0.000 0.550 222 D N -1.120 119.138 120.400 -0.236 0.000 2.377 222 D HA 0.260 4.900 4.640 0.000 0.000 0.245 222 D C 0.067 176.162 176.300 -0.342 0.000 1.196 222 D CA -0.698 53.145 54.000 -0.262 0.000 0.962 222 D CB 0.532 41.293 40.800 -0.065 0.000 1.127 222 D HN -0.054 nan 8.370 nan 0.000 0.471 223 F N -0.884 119.098 119.950 0.052 0.000 2.639 223 F HA 0.175 4.702 4.527 0.000 0.000 0.300 223 F C 0.963 176.797 175.800 0.057 0.000 1.109 223 F CA -0.461 57.571 58.000 0.054 0.000 1.335 223 F CB -0.581 38.450 39.000 0.051 0.000 1.014 223 F HN 0.350 nan 8.300 nan 0.000 0.537 224 T N -2.230 112.424 114.554 0.168 0.000 2.855 224 T HA 0.060 4.410 4.350 0.000 0.000 0.314 224 T C -1.565 173.234 174.700 0.165 0.000 1.077 224 T CA -1.289 60.896 62.100 0.142 0.000 1.095 224 T CB 1.107 70.034 68.868 0.098 0.000 0.987 224 T HN -0.115 nan 8.240 nan 0.000 0.546 225 P HA -0.136 nan 4.420 nan 0.000 0.215 225 P C 2.066 179.553 177.300 0.311 0.000 1.157 225 P CA 1.650 64.882 63.100 0.220 0.000 0.868 225 P CB -0.213 31.621 31.700 0.222 0.000 0.788 226 S N -0.087 115.805 115.700 0.319 0.000 2.356 226 S HA -0.168 4.302 4.470 0.000 0.000 0.223 226 S C 2.182 176.943 174.600 0.269 0.000 1.032 226 S CA 1.374 59.818 58.200 0.407 0.000 1.005 226 S CB -1.665 61.702 63.200 0.278 0.000 0.867 226 S HN 0.131 nan 8.310 nan 0.000 0.449 227 A N 2.684 125.590 122.820 0.143 0.000 1.877 227 A HA -0.076 4.245 4.320 0.000 0.000 0.216 227 A C 2.417 180.030 177.584 0.048 0.000 1.186 227 A CA 1.472 53.532 52.037 0.037 0.000 0.620 227 A CB -0.675 18.325 19.000 -0.000 0.000 0.822 227 A HN 0.587 nan 8.150 nan 0.000 0.443 228 R N -2.069 118.497 120.500 0.110 0.000 2.096 228 R HA -0.120 4.220 4.340 0.000 0.000 0.235 228 R C 1.986 178.329 176.300 0.071 0.000 1.127 228 R CA 1.479 57.640 56.100 0.101 0.000 0.968 228 R CB -0.553 29.837 30.300 0.149 0.000 0.861 228 R HN 0.558 nan 8.270 nan 0.000 0.440 229 F N 1.459 121.406 119.950 -0.005 0.000 2.065 229 F HA -0.258 4.269 4.527 0.000 0.000 0.298 229 F C 1.974 177.743 175.800 -0.050 0.000 1.112 229 F CA 1.425 59.391 58.000 -0.056 0.000 1.212 229 F CB -0.230 38.724 39.000 -0.077 0.000 0.975 229 F HN -0.108 nan 8.300 nan 0.000 0.476 230 L N 0.419 121.775 121.223 0.221 0.000 2.012 230 L HA -0.221 4.119 4.340 0.000 0.000 0.210 230 L C 2.553 179.381 176.870 -0.071 0.000 1.073 230 L CA 1.747 56.630 54.840 0.073 0.000 0.748 230 L CB -1.341 40.588 42.059 -0.217 0.000 0.891 230 L HN 0.108 nan 8.230 nan 0.000 0.431 231 R N -1.432 118.967 120.500 -0.167 0.000 2.081 231 R HA -0.122 4.218 4.340 0.000 0.000 0.235 231 R C 2.206 178.368 176.300 -0.230 0.000 1.131 231 R CA 1.277 57.188 56.100 -0.316 0.000 0.960 231 R CB -0.309 29.905 30.300 -0.142 0.000 0.856 231 R HN 0.199 nan 8.270 nan 0.000 0.436 232 V N 0.611 120.449 119.914 -0.126 0.000 2.307 232 V HA -0.237 3.883 4.120 0.000 0.000 0.245 232 V C 2.351 178.353 176.094 -0.153 0.000 1.045 232 V CA 1.974 64.211 62.300 -0.103 0.000 1.024 232 V CB -0.699 31.016 31.823 -0.179 0.000 0.651 232 V HN 0.439 nan 8.190 nan 0.000 0.449 233 A N -0.965 121.701 122.820 -0.257 0.000 1.858 233 A HA -0.229 4.091 4.320 0.000 0.000 0.216 233 A C 2.096 179.501 177.584 -0.298 0.000 1.190 233 A CA 1.988 53.857 52.037 -0.281 0.000 0.617 233 A CB -0.877 17.963 19.000 -0.268 0.000 0.827 233 A HN 0.536 nan 8.150 nan 0.000 0.443 234 Y N -1.573 118.605 120.300 -0.203 0.000 2.145 234 Y HA -0.258 4.292 4.550 0.000 0.000 0.286 234 Y C 2.358 178.327 175.900 0.115 0.000 1.145 234 Y CA 1.714 59.714 58.100 -0.167 0.000 1.148 234 Y CB -0.487 37.728 38.460 -0.409 0.000 0.981 234 Y HN 0.508 nan 8.280 nan 0.000 0.507 235 W N 0.188 121.593 121.300 0.176 0.000 2.467 235 W HA -0.116 4.544 4.660 0.000 0.000 0.275 235 W C 2.448 178.991 176.519 0.041 0.000 1.239 235 W CA 0.468 57.891 57.345 0.130 0.000 1.266 235 W CB -0.090 29.428 29.460 0.096 0.000 1.112 235 W HN -0.051 nan 8.180 nan 0.000 0.576 236 K N 1.952 122.452 120.400 0.168 0.000 2.097 236 K HA -0.209 4.111 4.320 0.000 0.000 0.205 236 K C 2.021 178.605 176.600 -0.026 0.000 1.050 236 K CA 1.374 57.684 56.287 0.038 0.000 0.938 236 K CB -0.267 32.203 32.500 -0.051 0.000 0.718 236 K HN 0.021 nan 8.250 nan 0.000 0.442 237 K N -0.497 119.828 120.400 -0.126 0.000 2.057 237 K HA -0.166 4.154 4.320 0.000 0.000 0.207 237 K C 1.426 177.847 176.600 -0.298 0.000 1.049 237 K CA 1.564 57.648 56.287 -0.339 0.000 0.931 237 K CB -0.059 32.014 32.500 -0.712 0.000 0.714 237 K HN 0.199 nan 8.250 nan 0.000 0.440 238 Y N 0.546 120.949 120.300 0.172 0.000 2.497 238 Y HA 0.054 4.604 4.550 0.000 0.000 0.265 238 Y C 0.843 176.796 175.900 0.088 0.000 1.111 238 Y CA 0.354 58.548 58.100 0.156 0.000 1.288 238 Y CB 0.003 38.617 38.460 0.258 0.000 1.082 238 Y HN 0.027 nan 8.280 nan 0.000 0.536 239 T N -0.460 114.211 114.554 0.195 0.000 2.918 239 T HA 0.117 4.468 4.350 0.000 0.000 0.302 239 T C 0.120 174.855 174.700 0.059 0.000 1.045 239 T CA -0.762 61.390 62.100 0.087 0.000 1.114 239 T CB 0.827 69.726 68.868 0.052 0.000 0.965 239 T HN 0.207 nan 8.240 nan 0.000 0.540 240 E N 1.691 121.911 120.200 0.032 0.000 2.467 240 E HA 0.008 4.358 4.350 0.000 0.000 0.264 240 E C 0.341 176.947 176.600 0.010 0.000 1.020 240 E CA -0.020 56.392 56.400 0.021 0.000 0.945 240 E CB 0.463 30.166 29.700 0.005 0.000 0.942 240 E HN 0.473 nan 8.360 nan 0.000 0.449 241 K N 1.041 121.444 120.400 0.005 0.000 2.448 241 K HA 0.086 4.406 4.320 0.000 0.000 0.278 241 K C -0.384 176.208 176.600 -0.012 0.000 1.009 241 K CA -0.114 56.170 56.287 -0.005 0.000 0.995 241 K CB 0.826 33.323 32.500 -0.004 0.000 0.917 241 K HN 0.536 nan 8.250 nan 0.000 0.481 242 A N 3.782 126.589 122.820 -0.022 0.000 2.454 242 A HA 0.067 4.388 4.320 0.000 0.000 0.260 242 A C 0.812 178.379 177.584 -0.029 0.000 1.106 242 A CA 0.042 52.058 52.037 -0.034 0.000 0.780 242 A CB 0.276 19.244 19.000 -0.054 0.000 1.044 242 A HN 0.785 nan 8.150 nan 0.000 0.498 243 K N 0.849 121.233 120.400 -0.028 0.000 2.305 243 K HA -0.021 4.299 4.320 0.000 0.000 0.199 243 K C 0.151 176.736 176.600 -0.024 0.000 1.047 243 K CA 1.260 57.534 56.287 -0.022 0.000 0.976 243 K CB 0.004 32.494 32.500 -0.018 0.000 0.765 243 K HN 0.972 nan 8.250 nan 0.000 0.474 244 N N -2.326 116.353 118.700 -0.035 0.000 3.243 244 N HA -0.037 4.703 4.740 0.000 0.000 0.280 244 N C 0.096 175.573 175.510 -0.055 0.000 1.545 244 N CA -0.813 52.216 53.050 -0.035 0.000 0.854 244 N CB 0.543 39.013 38.487 -0.029 0.000 1.612 244 N HN -0.155 nan 8.380 nan 0.000 0.577 245 E N -0.710 119.460 120.200 -0.049 0.000 2.110 245 E HA -0.159 4.191 4.350 0.000 0.000 0.193 245 E C 0.556 177.061 176.600 -0.160 0.000 0.988 245 E CA 1.890 58.245 56.400 -0.076 0.000 0.804 245 E CB -0.206 29.485 29.700 -0.014 0.000 0.745 245 E HN 0.652 nan 8.360 nan 0.000 0.458 246 T N 0.948 115.421 114.554 -0.135 0.000 2.777 246 T HA -0.110 4.240 4.350 0.000 0.000 0.266 246 T C 1.517 176.094 174.700 -0.205 0.000 1.040 246 T CA 1.241 63.224 62.100 -0.195 0.000 1.141 246 T CB -0.157 68.641 68.868 -0.116 0.000 0.868 246 T HN 0.268 nan 8.240 nan 0.000 0.444 247 E N 0.628 120.747 120.200 -0.135 0.000 2.085 247 E HA -0.106 4.244 4.350 0.000 0.000 0.194 247 E C 2.552 179.065 176.600 -0.145 0.000 0.994 247 E CA 1.038 57.371 56.400 -0.111 0.000 0.801 247 E CB -0.424 29.236 29.700 -0.067 0.000 0.743 247 E HN 0.544 nan 8.360 nan 0.000 0.453 248 G N 1.297 109.999 108.800 -0.162 0.000 2.459 248 G HA2 -0.271 3.689 3.960 0.000 0.000 0.217 248 G HA3 -0.271 3.689 3.960 0.000 0.000 0.217 248 G C 1.784 176.498 174.900 -0.311 0.000 1.183 248 G CA 1.110 46.099 45.100 -0.186 0.000 0.776 248 G HN 0.142 nan 8.290 nan 0.000 0.552 249 V N 1.357 120.989 119.914 -0.471 0.000 2.295 249 V HA -0.200 3.920 4.120 0.000 0.000 0.246 249 V C 3.285 178.959 176.094 -0.700 0.000 1.049 249 V CA 2.528 64.368 62.300 -0.766 0.000 1.024 249 V CB -1.040 30.137 31.823 -1.076 0.000 0.648 249 V HN 0.659 nan 8.190 nan 0.000 0.447 250 T N -1.783 112.511 114.554 -0.433 0.000 2.904 250 T HA -0.164 4.187 4.350 0.000 0.000 0.267 250 T C 1.612 176.192 174.700 -0.200 0.000 1.059 250 T CA 1.893 63.806 62.100 -0.312 0.000 1.137 250 T CB -0.665 68.074 68.868 -0.215 0.000 0.879 250 T HN 0.590 nan 8.240 nan 0.000 0.467 251 N N 0.539 119.169 118.700 -0.117 0.000 2.142 251 N HA 0.062 4.802 4.740 0.000 0.000 0.186 251 N C 1.943 177.452 175.510 -0.001 0.000 1.023 251 N CA 1.136 54.191 53.050 0.008 0.000 0.852 251 N CB -0.233 38.243 38.487 -0.018 0.000 0.998 251 N HN 0.317 nan 8.380 nan 0.000 0.424 252 L N 0.224 121.374 121.223 -0.121 0.000 2.042 252 L HA -0.181 4.159 4.340 0.000 0.000 0.210 252 L C 1.861 178.778 176.870 0.078 0.000 1.076 252 L CA 1.112 55.896 54.840 -0.094 0.000 0.749 252 L CB -0.335 41.579 42.059 -0.241 0.000 0.893 252 L HN 0.189 nan 8.230 nan 0.000 0.432 253 F N -1.146 118.722 119.950 -0.137 0.000 2.407 253 F HA -0.127 4.400 4.527 0.000 0.000 0.299 253 F C 2.629 178.363 175.800 -0.109 0.000 1.097 253 F CA 0.712 58.623 58.000 -0.149 0.000 1.422 253 F CB -0.928 37.943 39.000 -0.214 0.000 1.067 253 F HN 0.170 nan 8.300 nan 0.000 0.539 254 H N -0.321 118.824 119.070 0.125 0.000 2.333 254 H HA 0.018 4.574 4.556 0.000 0.000 0.302 254 H C 2.513 177.877 175.328 0.060 0.000 1.075 254 H CA 1.352 57.432 56.048 0.054 0.000 1.348 254 H CB -0.478 29.289 29.762 0.008 0.000 1.393 254 H HN 0.184 nan 8.280 nan 0.000 0.509 255 I N 0.587 121.281 120.570 0.206 0.000 2.163 255 I HA -0.266 3.904 4.170 0.000 0.000 0.243 255 I C 2.214 178.436 176.117 0.176 0.000 1.085 255 I CA 1.070 62.483 61.300 0.189 0.000 1.347 255 I CB -0.279 37.810 38.000 0.148 0.000 1.044 255 I HN 0.095 nan 8.210 nan 0.000 0.408 256 L N 0.488 121.790 121.223 0.131 0.000 2.456 256 L HA -0.115 4.225 4.340 0.000 0.000 0.224 256 L C 2.566 179.492 176.870 0.093 0.000 1.148 256 L CA 0.958 55.853 54.840 0.092 0.000 0.825 256 L CB -0.570 41.521 42.059 0.053 0.000 0.937 256 L HN 0.379 nan 8.230 nan 0.000 0.450 257 S N -1.228 114.540 115.700 0.113 0.000 2.481 257 S HA -0.124 4.346 4.470 0.000 0.000 0.231 257 S C 2.074 176.766 174.600 0.154 0.000 0.996 257 S CA 0.804 59.064 58.200 0.101 0.000 0.942 257 S CB -0.281 62.984 63.200 0.109 0.000 0.768 257 S HN 0.514 nan 8.310 nan 0.000 0.520 258 S N 1.294 117.112 115.700 0.196 0.000 2.522 258 S HA 0.055 4.525 4.470 0.000 0.000 0.227 258 S C 1.222 175.989 174.600 0.278 0.000 0.986 258 S CA 0.394 58.743 58.200 0.248 0.000 0.929 258 S CB -0.434 62.990 63.200 0.374 0.000 0.769 258 S HN 1.035 nan 8.310 nan 0.000 0.529 259 V N -0.801 119.270 119.914 0.263 0.000 2.988 259 V HA 0.475 4.595 4.120 0.000 0.000 0.356 259 V C -0.265 175.974 176.094 0.242 0.000 1.380 259 V CA -0.742 61.761 62.300 0.338 0.000 1.184 259 V CB -1.235 30.713 31.823 0.208 0.000 1.204 259 V HN 0.318 nan 8.190 nan 0.000 0.530 260 N N 1.761 120.573 118.700 0.187 0.000 2.420 260 N HA 0.462 5.202 4.740 0.000 0.000 0.249 260 N C -0.442 174.983 175.510 -0.140 0.000 1.033 260 N CA -0.426 52.634 53.050 0.016 0.000 0.944 260 N CB 0.664 39.160 38.487 0.015 0.000 1.113 260 N HN 0.548 nan 8.380 nan 0.000 0.502 261 I N 4.852 125.225 120.570 -0.328 0.000 2.301 261 I HA 0.296 4.466 4.170 0.000 0.000 0.292 261 I C -1.956 174.103 176.117 -0.096 0.000 1.046 261 I CA -2.137 58.831 61.300 -0.552 0.000 1.282 261 I CB 0.933 38.571 38.000 -0.603 0.000 1.409 261 I HN 0.378 nan 8.210 nan 0.000 0.484 262 P HA 0.083 nan 4.420 nan 0.000 0.268 262 P C -0.675 176.687 177.300 0.103 0.000 1.205 262 P CA -0.415 62.768 63.100 0.138 0.000 0.771 262 P CB 0.464 32.215 31.700 0.085 0.000 0.858 263 K N 1.874 122.325 120.400 0.085 0.000 2.484 263 K HA 0.243 4.563 4.320 0.000 0.000 0.280 263 K C 1.401 177.966 176.600 -0.059 0.000 1.013 263 K CA 1.447 57.640 56.287 -0.155 0.000 1.029 263 K CB -0.493 31.739 32.500 -0.447 0.000 0.902 263 K HN 0.818 nan 8.250 nan 0.000 0.481 264 G N 0.970 109.743 108.800 -0.045 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 0.752 175.661 174.900 0.014 0.000 1.009 264 G CA 0.200 45.289 45.100 -0.017 0.000 0.625 264 G HN 0.600 nan 8.290 nan 0.000 0.501 265 V N -0.549 119.381 119.914 0.027 0.000 2.871 265 V HA 0.556 4.676 4.120 0.000 0.000 0.256 265 V C 0.881 177.019 176.094 0.073 0.000 1.082 265 V CA 1.268 63.609 62.300 0.069 0.000 1.105 265 V CB 0.310 32.208 31.823 0.126 0.000 0.713 265 V HN 0.668 nan 8.190 nan 0.000 0.473 266 V N 2.111 122.044 119.914 0.031 0.000 2.531 266 V HA 0.545 4.665 4.120 0.000 0.000 0.301 266 V C -0.465 175.636 176.094 0.011 0.000 1.034 266 V CA -0.546 61.776 62.300 0.037 0.000 0.865 266 V CB 1.668 33.505 31.823 0.024 0.000 0.995 266 V HN 0.344 nan 8.190 nan 0.000 0.424 267 L N 3.939 125.169 121.223 0.011 0.000 2.362 267 L HA 0.657 4.997 4.340 0.000 0.000 0.271 267 L C 0.773 177.635 176.870 -0.014 0.000 1.002 267 L CA -0.557 54.278 54.840 -0.007 0.000 0.818 267 L CB 2.518 44.574 42.059 -0.005 0.000 1.298 267 L HN 0.785 nan 8.230 nan 0.000 0.420 268 T N -2.610 111.924 114.554 -0.033 0.000 2.753 268 T HA 0.133 4.483 4.350 0.000 0.000 0.309 268 T C 0.947 175.632 174.700 -0.025 0.000 1.043 268 T CA -0.503 61.575 62.100 -0.036 0.000 0.964 268 T CB 0.519 69.349 68.868 -0.064 0.000 1.206 268 T HN 0.595 nan 8.240 nan 0.000 0.528 269 N N 0.217 118.902 118.700 -0.025 0.000 2.216 269 N HA -0.105 4.635 4.740 0.000 0.000 0.183 269 N C 1.775 177.272 175.510 -0.022 0.000 1.017 269 N CA 0.865 53.903 53.050 -0.020 0.000 0.861 269 N CB -0.194 38.280 38.487 -0.022 0.000 0.986 269 N HN 0.672 nan 8.380 nan 0.000 0.428 270 E N 0.265 120.448 120.200 -0.028 0.000 2.265 270 E HA -0.086 4.264 4.350 0.000 0.000 0.196 270 E C 0.995 177.579 176.600 -0.026 0.000 0.996 270 E CA 0.938 57.322 56.400 -0.028 0.000 0.832 270 E CB -0.210 29.468 29.700 -0.038 0.000 0.756 270 E HN 0.510 nan 8.360 nan 0.000 0.491 271 G N 0.295 109.079 108.800 -0.027 0.000 2.157 271 G HA2 -0.306 3.654 3.960 0.000 0.000 0.239 271 G HA3 -0.306 3.654 3.960 0.000 0.000 0.239 271 G C 0.092 174.975 174.900 -0.029 0.000 0.982 271 G CA 0.284 45.370 45.100 -0.023 0.000 0.650 271 G HN 0.165 nan 8.290 nan 0.000 0.527 272 K N 1.279 121.653 120.400 -0.043 0.000 2.270 272 K HA 0.538 4.858 4.320 0.000 0.000 0.276 272 K C 0.856 177.427 176.600 -0.048 0.000 1.023 272 K CA 0.605 56.860 56.287 -0.053 0.000 0.955 272 K CB 0.920 33.367 32.500 -0.089 0.000 0.975 272 K HN 0.245 nan 8.250 nan 0.000 0.471 273 T N 0.882 115.419 114.554 -0.027 0.000 2.780 273 T HA 0.131 4.481 4.350 0.000 0.000 0.294 273 T C -0.542 174.181 174.700 0.038 0.000 0.949 273 T CA -0.738 61.363 62.100 0.002 0.000 1.074 273 T CB 0.531 69.395 68.868 -0.007 0.000 0.910 273 T HN 0.455 nan 8.240 nan 0.000 0.501 274 D N 4.064 124.461 120.400 -0.005 0.000 2.359 274 D HA 0.406 5.046 4.640 0.000 0.000 0.230 274 D C -0.766 175.531 176.300 -0.005 0.000 1.118 274 D CA -0.308 53.652 54.000 -0.066 0.000 0.844 274 D CB 0.133 40.874 40.800 -0.098 0.000 1.059 274 D HN 0.639 nan 8.370 nan 0.000 0.493 275 Y N -0.484 119.733 120.300 -0.139 0.000 2.609 275 Y HA 0.553 5.103 4.550 0.000 0.000 0.342 275 Y C -0.393 175.459 175.900 -0.080 0.000 1.058 275 Y CA -1.357 56.662 58.100 -0.135 0.000 1.055 275 Y CB 0.656 39.002 38.460 -0.190 0.000 1.292 275 Y HN -0.026 nan 8.280 nan 0.000 0.476 276 T N 3.556 118.125 114.554 0.024 0.000 2.978 276 T HA 0.201 4.551 4.350 0.000 0.000 0.278 276 T C 1.395 176.157 174.700 0.104 0.000 0.945 276 T CA 0.230 62.319 62.100 -0.017 0.000 1.070 276 T CB -0.721 68.161 68.868 0.022 0.000 0.948 276 T HN 0.663 nan 8.240 nan 0.000 0.617 277 I N 2.175 122.643 120.570 -0.171 0.000 2.179 277 I HA -0.072 4.098 4.170 0.000 0.000 0.242 277 I C 0.794 177.016 176.117 0.174 0.000 1.088 277 I CA 1.255 62.580 61.300 0.043 0.000 1.357 277 I CB -0.092 37.929 38.000 0.035 0.000 1.051 277 I HN 0.680 nan 8.210 nan 0.000 0.409 278 Y N -1.746 118.551 120.300 -0.005 0.000 2.705 278 Y HA 0.649 5.199 4.550 0.000 0.000 0.332 278 Y C -1.081 174.786 175.900 -0.056 0.000 1.221 278 Y CA -1.496 56.563 58.100 -0.069 0.000 1.059 278 Y CB 1.020 39.418 38.460 -0.103 0.000 1.298 278 Y HN -0.335 nan 8.280 nan 0.000 0.459 279 T N 2.154 116.771 114.554 0.104 0.000 2.991 279 T HA 0.621 4.971 4.350 0.000 0.000 0.303 279 T C -1.224 173.578 174.700 0.170 0.000 1.015 279 T CA -0.708 61.342 62.100 -0.083 0.000 1.007 279 T CB 1.097 69.661 68.868 -0.507 0.000 1.034 279 T HN 0.951 nan 8.240 nan 0.000 0.446 280 S N 1.391 117.306 115.700 0.358 0.000 2.599 280 S HA 0.965 5.435 4.470 0.000 0.000 0.287 280 S C -0.888 173.886 174.600 0.290 0.000 1.105 280 S CA -1.041 57.403 58.200 0.406 0.000 0.899 280 S CB 2.165 65.590 63.200 0.375 0.000 1.100 280 S HN 1.091 nan 8.310 nan 0.000 0.482 281 A N 1.364 124.236 122.820 0.087 0.000 2.475 281 A HA 0.883 5.203 4.320 0.000 0.000 0.301 281 A C -1.089 176.488 177.584 -0.012 0.000 1.059 281 A CA -0.834 51.164 52.037 -0.065 0.000 0.710 281 A CB 1.459 20.236 19.000 -0.371 0.000 1.288 281 A HN 0.835 nan 8.150 nan 0.000 0.408 282 M N 0.819 120.480 119.600 0.102 0.000 2.446 282 M HA 0.469 4.949 4.480 0.000 0.000 0.294 282 M C -1.076 175.342 176.300 0.197 0.000 1.158 282 M CA -0.174 55.247 55.300 0.202 0.000 0.899 282 M CB 2.403 35.186 32.600 0.306 0.000 1.687 282 M HN 0.761 nan 8.290 nan 0.000 0.455 283 C N 2.080 121.501 119.300 0.202 0.000 2.319 283 C HA 0.809 5.269 4.460 0.000 0.000 0.323 283 C C 1.415 176.476 174.990 0.118 0.000 1.277 283 C CA -0.122 58.984 59.018 0.146 0.000 1.517 283 C CB 0.210 28.043 27.740 0.154 0.000 2.206 283 C HN 1.051 nan 8.230 nan 0.000 0.486 284 A N 4.111 126.988 122.820 0.095 0.000 1.902 284 A HA -0.141 4.179 4.320 0.000 0.000 0.217 284 A C 2.059 179.672 177.584 0.048 0.000 1.181 284 A CA 1.668 53.747 52.037 0.069 0.000 0.623 284 A CB -0.273 18.759 19.000 0.052 0.000 0.818 284 A HN 0.942 nan 8.150 nan 0.000 0.443 285 Q N 0.321 120.147 119.800 0.043 0.000 2.137 285 Q HA -0.084 4.256 4.340 0.000 0.000 0.198 285 Q C 2.165 178.186 176.000 0.034 0.000 0.960 285 Q CA 1.778 57.599 55.803 0.030 0.000 0.847 285 Q CB -0.895 27.857 28.738 0.024 0.000 0.915 285 Q HN 0.768 nan 8.270 nan 0.000 0.448 286 S N 0.320 116.049 115.700 0.048 0.000 2.478 286 S HA 0.094 4.564 4.470 0.000 0.000 0.222 286 S C 0.449 175.074 174.600 0.041 0.000 1.008 286 S CA 0.194 58.420 58.200 0.044 0.000 0.928 286 S CB 0.102 63.338 63.200 0.059 0.000 0.781 286 S HN 0.259 nan 8.310 nan 0.000 0.518 287 K N 0.733 121.167 120.400 0.056 0.000 3.160 287 K HA -0.155 4.165 4.320 0.000 0.000 0.280 287 K C -0.923 175.705 176.600 0.047 0.000 1.154 287 K CA 0.836 57.161 56.287 0.063 0.000 0.822 287 K CB -2.607 29.923 32.500 0.050 0.000 1.239 287 K HN 0.680 nan 8.250 nan 0.000 0.489 288 N N 0.012 118.724 118.700 0.020 0.000 2.524 288 N HA 0.366 5.106 4.740 0.000 0.000 0.283 288 N C -0.912 174.525 175.510 -0.122 0.000 1.142 288 N CA -0.668 52.309 53.050 -0.122 0.000 0.984 288 N CB 0.566 38.896 38.487 -0.262 0.000 1.155 288 N HN 0.161 nan 8.380 nan 0.000 0.467 289 Y N 2.248 122.348 120.300 -0.332 0.000 2.341 289 Y HA 0.379 4.930 4.550 0.000 0.000 0.338 289 Y C -1.442 174.302 175.900 -0.260 0.000 0.965 289 Y CA -0.690 57.314 58.100 -0.159 0.000 1.108 289 Y CB 0.549 38.990 38.460 -0.032 0.000 1.180 289 Y HN 0.463 nan 8.280 nan 0.000 0.458 290 Y N 6.619 126.760 120.300 -0.266 0.000 2.468 290 Y HA 0.623 5.174 4.550 0.000 0.000 0.342 290 Y C -0.875 175.076 175.900 0.085 0.000 1.021 290 Y CA -1.240 56.830 58.100 -0.050 0.000 1.079 290 Y CB 1.600 39.990 38.460 -0.116 0.000 1.226 290 Y HN 0.510 nan 8.280 nan 0.000 0.460 291 F N -0.089 119.976 119.950 0.191 0.000 2.665 291 F HA 0.794 5.321 4.527 0.000 0.000 0.308 291 F C -1.965 173.877 175.800 0.070 0.000 1.112 291 F CA -1.652 56.446 58.000 0.163 0.000 0.972 291 F CB 1.570 40.645 39.000 0.125 0.000 1.295 291 F HN 0.425 nan 8.300 nan 0.000 0.440 292 K N 2.929 123.269 120.400 -0.100 0.000 2.435 292 K HA 0.897 5.217 4.320 0.000 0.000 0.251 292 K C -1.781 174.746 176.600 -0.122 0.000 0.954 292 K CA -1.035 55.091 56.287 -0.268 0.000 0.820 292 K CB 2.880 35.186 32.500 -0.323 0.000 1.292 292 K HN 0.776 nan 8.250 nan 0.000 0.436 293 L N -1.365 119.759 121.223 -0.164 0.000 2.283 293 L HA 0.456 4.796 4.340 0.000 0.000 0.259 293 L C 1.176 178.018 176.870 -0.046 0.000 1.027 293 L CA -1.092 53.673 54.840 -0.126 0.000 0.828 293 L CB 0.049 41.903 42.059 -0.342 0.000 1.380 293 L HN 0.649 nan 8.230 nan 0.000 0.425 294 Y N 0.451 120.726 120.300 -0.041 0.000 2.062 294 Y HA -0.313 4.237 4.550 0.000 0.000 0.276 294 Y C 1.690 177.582 175.900 -0.012 0.000 1.189 294 Y CA 2.438 60.549 58.100 0.018 0.000 1.130 294 Y CB -0.028 38.522 38.460 0.149 0.000 0.959 294 Y HN 0.703 nan 8.280 nan 0.000 0.499 295 D N -0.253 120.238 120.400 0.152 0.000 2.328 295 D HA -0.002 4.638 4.640 0.000 0.000 0.226 295 D C -0.265 176.028 176.300 -0.012 0.000 1.066 295 D CA 0.449 54.494 54.000 0.075 0.000 0.861 295 D CB -0.486 40.412 40.800 0.164 0.000 0.912 295 D HN 0.439 nan 8.370 nan 0.000 0.521 296 N N 0.124 118.786 118.700 -0.063 0.000 2.519 296 N HA 0.004 4.744 4.740 0.000 0.000 0.291 296 N C 0.429 175.859 175.510 -0.133 0.000 1.107 296 N CA -0.117 52.884 53.050 -0.082 0.000 0.904 296 N CB 1.235 39.684 38.487 -0.062 0.000 1.500 296 N HN -0.214 nan 8.380 nan 0.000 0.510 297 S N 2.456 118.081 115.700 -0.127 0.000 2.593 297 S HA 0.070 4.540 4.470 0.000 0.000 0.217 297 S C 0.804 175.328 174.600 -0.126 0.000 0.966 297 S CA -0.224 57.890 58.200 -0.143 0.000 0.914 297 S CB 0.042 63.163 63.200 -0.131 0.000 0.776 297 S HN 0.557 nan 8.310 nan 0.000 0.523 298 R N 1.448 121.877 120.500 -0.118 0.000 2.370 298 R HA 0.340 4.680 4.340 0.000 0.000 0.309 298 R C -0.652 175.553 176.300 -0.157 0.000 1.059 298 R CA -0.297 55.739 56.100 -0.107 0.000 0.981 298 R CB 0.187 30.435 30.300 -0.087 0.000 0.972 298 R HN 0.391 nan 8.270 nan 0.000 0.437 299 I N 2.683 123.193 120.570 -0.100 0.000 2.496 299 I HA 0.020 4.190 4.170 0.000 0.000 0.285 299 I C 0.302 176.333 176.117 -0.143 0.000 1.080 299 I CA 0.493 61.743 61.300 -0.083 0.000 1.404 299 I CB 1.532 39.579 38.000 0.080 0.000 1.403 299 I HN 0.509 nan 8.210 nan 0.000 0.539 300 S N 4.435 119.945 115.700 -0.317 0.000 2.482 300 S HA 0.791 5.261 4.470 0.000 0.000 0.303 300 S C -0.488 174.055 174.600 -0.095 0.000 1.091 300 S CA -0.604 57.423 58.200 -0.288 0.000 1.057 300 S CB 1.811 64.668 63.200 -0.573 0.000 1.031 300 S HN 0.697 nan 8.310 nan 0.000 0.485 301 A N 2.652 125.437 122.820 -0.058 0.000 2.365 301 A HA 0.852 5.172 4.320 0.000 0.000 0.318 301 A C -1.115 176.358 177.584 -0.186 0.000 1.091 301 A CA -0.604 51.343 52.037 -0.149 0.000 0.763 301 A CB 1.140 20.009 19.000 -0.220 0.000 1.248 301 A HN 0.609 nan 8.150 nan 0.000 0.442 302 V N 1.465 121.241 119.914 -0.230 0.000 2.588 302 V HA 0.585 4.705 4.120 0.000 0.000 0.304 302 V C 0.242 176.201 176.094 -0.226 0.000 1.042 302 V CA -0.461 61.625 62.300 -0.356 0.000 0.877 302 V CB 1.960 33.435 31.823 -0.580 0.000 0.996 302 V HN 0.990 nan 8.190 nan 0.000 0.425 303 S N 4.168 119.764 115.700 -0.173 0.000 2.457 303 S HA 0.364 4.835 4.470 0.000 0.000 0.289 303 S C 0.623 175.201 174.600 -0.036 0.000 1.163 303 S CA -0.534 57.612 58.200 -0.090 0.000 1.078 303 S CB 1.194 64.358 63.200 -0.060 0.000 0.987 303 S HN 0.666 nan 8.310 nan 0.000 0.482 304 L N 5.740 126.959 121.223 -0.007 0.000 2.005 304 L HA 0.097 4.437 4.340 0.000 0.000 0.207 304 L C 1.944 178.828 176.870 0.023 0.000 1.072 304 L CA 1.928 56.779 54.840 0.018 0.000 0.744 304 L CB -0.678 41.403 42.059 0.037 0.000 0.895 304 L HN 0.699 nan 8.230 nan 0.000 0.433 305 M N -0.127 119.486 119.600 0.021 0.000 2.530 305 M HA -0.039 4.441 4.480 0.000 0.000 0.261 305 M C 2.161 178.473 176.300 0.021 0.000 1.067 305 M CA 1.192 56.505 55.300 0.022 0.000 1.071 305 M CB -1.935 30.677 32.600 0.020 0.000 1.405 305 M HN 0.447 nan 8.290 nan 0.000 0.478 306 A N -0.808 122.025 122.820 0.021 0.000 2.119 306 A HA 0.001 4.321 4.320 0.000 0.000 0.216 306 A C 1.130 178.737 177.584 0.038 0.000 1.152 306 A CA 0.660 52.713 52.037 0.026 0.000 0.708 306 A CB -0.065 18.948 19.000 0.022 0.000 0.805 306 A HN 0.318 nan 8.150 nan 0.000 0.460 307 E N -0.070 120.156 120.200 0.042 0.000 2.267 307 E HA 0.187 4.537 4.350 0.000 0.000 0.258 307 E C -0.812 175.801 176.600 0.022 0.000 1.074 307 E CA -0.861 55.563 56.400 0.040 0.000 0.915 307 E CB 0.284 30.015 29.700 0.051 0.000 1.186 307 E HN 0.263 nan 8.360 nan 0.000 0.439 308 N N 0.981 119.688 118.700 0.013 0.000 2.406 308 N HA 0.056 4.796 4.740 0.000 0.000 0.251 308 N C 0.417 175.929 175.510 0.004 0.000 1.069 308 N CA 0.016 53.071 53.050 0.009 0.000 0.947 308 N CB 0.162 38.652 38.487 0.005 0.000 1.111 308 N HN 0.369 nan 8.380 nan 0.000 0.497 309 L N 2.213 123.443 121.223 0.011 0.000 2.622 309 L HA 0.064 4.404 4.340 0.000 0.000 0.233 309 L C 0.351 177.229 176.870 0.014 0.000 1.156 309 L CA 0.517 55.364 54.840 0.011 0.000 0.866 309 L CB -0.374 41.704 42.059 0.032 0.000 0.980 309 L HN 0.552 nan 8.230 nan 0.000 0.448 310 N N -1.123 117.584 118.700 0.013 0.000 2.214 310 N HA 0.045 4.785 4.740 0.000 0.000 0.214 310 N C 0.099 175.616 175.510 0.012 0.000 1.132 310 N CA -0.207 52.852 53.050 0.014 0.000 0.856 310 N CB 0.548 39.043 38.487 0.012 0.000 1.020 310 N HN 0.092 nan 8.380 nan 0.000 0.509 311 S N 0.685 116.389 115.700 0.007 0.000 2.566 311 S HA -0.037 4.433 4.470 0.000 0.000 0.280 311 S C 1.241 175.861 174.600 0.032 0.000 1.343 311 S CA -0.156 58.048 58.200 0.006 0.000 1.036 311 S CB 0.881 64.075 63.200 -0.010 0.000 0.866 311 S HN 0.268 nan 8.310 nan 0.000 0.526 312 Q N 0.466 120.285 119.800 0.031 0.000 2.212 312 Q HA 0.031 4.372 4.340 0.000 0.000 0.199 312 Q C -0.208 175.871 176.000 0.133 0.000 0.950 312 Q CA 0.826 56.658 55.803 0.048 0.000 0.863 312 Q CB 0.036 28.778 28.738 0.007 0.000 0.944 312 Q HN 0.644 nan 8.270 nan 0.000 0.465 313 D N 0.315 120.769 120.400 0.090 0.000 2.326 313 D HA 0.256 4.896 4.640 0.000 0.000 0.251 313 D C -0.326 175.965 176.300 -0.015 0.000 1.023 313 D CA -0.643 53.420 54.000 0.106 0.000 0.966 313 D CB 1.452 42.267 40.800 0.025 0.000 1.156 313 D HN -0.111 nan 8.370 nan 0.000 0.494 314 L N 1.025 122.180 121.223 -0.112 0.000 2.416 314 L HA 0.205 4.545 4.340 0.000 0.000 0.272 314 L C 0.058 176.792 176.870 -0.227 0.000 1.161 314 L CA 0.223 54.885 54.840 -0.297 0.000 0.845 314 L CB 0.196 42.048 42.059 -0.345 0.000 1.119 314 L HN 0.230 nan 8.230 nan 0.000 0.464 315 I N 2.787 123.208 120.570 -0.248 0.000 2.328 315 I HA 0.290 4.460 4.170 0.000 0.000 0.287 315 I C 0.274 176.153 176.117 -0.397 0.000 1.012 315 I CA -0.316 60.811 61.300 -0.288 0.000 1.195 315 I CB 1.211 39.086 38.000 -0.209 0.000 1.350 315 I HN 0.647 nan 8.210 nan 0.000 0.464 316 T N 2.764 117.020 114.554 -0.497 0.000 2.888 316 T HA 0.712 5.062 4.350 0.000 0.000 0.284 316 T C -0.715 173.559 174.700 -0.709 0.000 1.017 316 T CA -0.568 61.258 62.100 -0.456 0.000 1.022 316 T CB 1.255 69.961 68.868 -0.270 0.000 1.013 316 T HN 0.158 nan 8.240 nan 0.000 0.465 317 F N 0.693 120.599 119.950 -0.073 0.000 2.507 317 F HA 0.559 5.086 4.527 0.000 0.000 0.328 317 F C 0.336 176.147 175.800 0.019 0.000 1.136 317 F CA -1.090 56.909 58.000 -0.001 0.000 0.930 317 F CB 1.844 40.873 39.000 0.048 0.000 1.166 317 F HN 0.529 nan 8.300 nan 0.000 0.436 318 E N 1.825 122.140 120.200 0.191 0.000 2.373 318 E HA 0.186 4.536 4.350 0.000 0.000 0.263 318 E C -1.105 175.724 176.600 0.382 0.000 1.073 318 E CA -0.234 56.267 56.400 0.167 0.000 0.894 318 E CB 0.587 30.349 29.700 0.103 0.000 1.008 318 E HN 0.313 nan 8.360 nan 0.000 0.420 319 W N 1.655 123.030 121.300 0.126 0.000 2.238 319 W HA 0.167 4.827 4.660 0.000 0.000 0.321 319 W C 0.027 176.655 176.519 0.183 0.000 1.293 319 W CA -0.439 57.033 57.345 0.211 0.000 1.204 319 W CB 0.288 29.853 29.460 0.175 0.000 1.167 319 W HN 0.337 nan 8.180 nan 0.000 0.553 320 D N 2.387 123.026 120.400 0.398 0.000 2.473 320 D HA 0.154 4.795 4.640 0.000 0.000 0.226 320 D C 0.845 177.258 176.300 0.190 0.000 1.089 320 D CA -0.453 53.689 54.000 0.237 0.000 0.883 320 D CB 0.429 41.323 40.800 0.157 0.000 1.029 320 D HN 0.209 nan 8.370 nan 0.000 0.517 321 R N 1.874 122.504 120.500 0.217 0.000 2.328 321 R HA 0.085 4.425 4.340 0.000 0.000 0.200 321 R C 0.336 176.708 176.300 0.121 0.000 0.983 321 R CA 0.286 56.499 56.100 0.188 0.000 1.062 321 R CB 0.122 30.569 30.300 0.246 0.000 0.956 321 R HN 0.105 nan 8.270 nan 0.000 0.479 322 K N 0.489 120.944 120.400 0.091 0.000 2.143 322 K HA 0.106 4.426 4.320 0.000 0.000 0.272 322 K C -0.562 176.057 176.600 0.032 0.000 1.001 322 K CA -0.715 55.608 56.287 0.060 0.000 0.915 322 K CB 1.595 34.128 32.500 0.054 0.000 1.047 322 K HN -0.130 nan 8.250 nan 0.000 0.458 323 Q N 2.014 121.824 119.800 0.017 0.000 2.286 323 Q HA -0.040 4.300 4.340 0.000 0.000 0.265 323 Q C -0.626 175.368 176.000 -0.009 0.000 1.080 323 Q CA 0.440 56.238 55.803 -0.009 0.000 0.906 323 Q CB 0.222 28.951 28.738 -0.014 0.000 1.227 323 Q HN 0.236 nan 8.270 nan 0.000 0.409 324 D N 5.294 125.683 120.400 -0.019 0.000 2.600 324 D HA 0.058 4.698 4.640 0.000 0.000 0.226 324 D C -0.388 175.900 176.300 -0.019 0.000 1.119 324 D CA -0.229 53.762 54.000 -0.016 0.000 1.051 324 D CB -0.226 40.560 40.800 -0.024 0.000 1.106 324 D HN 0.445 nan 8.370 nan 0.000 0.491 325 I N 1.737 122.299 120.570 -0.013 0.000 2.556 325 I HA 0.071 4.241 4.170 0.000 0.000 0.284 325 I C 0.988 177.099 176.117 -0.009 0.000 1.114 325 I CA -0.125 61.168 61.300 -0.013 0.000 1.418 325 I CB 0.331 38.325 38.000 -0.010 0.000 1.394 325 I HN 0.090 nan 8.210 nan 0.000 0.552 326 K N 7.023 127.416 120.400 -0.011 0.000 2.248 326 K HA 0.227 4.548 4.320 0.000 0.000 0.281 326 K C -0.421 176.176 176.600 -0.006 0.000 1.054 326 K CA -0.537 55.745 56.287 -0.007 0.000 0.903 326 K CB 0.778 33.273 32.500 -0.009 0.000 1.077 326 K HN 0.550 nan 8.250 nan 0.000 0.474 327 Q N 4.734 124.533 119.800 -0.003 0.000 2.294 327 Q HA 0.097 4.437 4.340 0.000 0.000 0.257 327 Q C 0.437 176.435 176.000 -0.002 0.000 0.955 327 Q CA -0.373 55.428 55.803 -0.002 0.000 0.936 327 Q CB 1.170 29.907 28.738 -0.000 0.000 1.188 327 Q HN 0.506 nan 8.270 nan 0.000 0.420 328 L N 1.938 123.159 121.223 -0.003 0.000 2.209 328 L HA -0.044 4.296 4.340 0.000 0.000 0.207 328 L C 0.627 177.496 176.870 -0.002 0.000 1.094 328 L CA 1.324 56.163 54.840 -0.003 0.000 0.790 328 L CB -0.413 41.644 42.059 -0.004 0.000 0.932 328 L HN 0.718 nan 8.230 nan 0.000 0.447 329 N N -2.195 116.504 118.700 -0.001 0.000 3.102 329 N HA 0.127 4.867 4.740 0.000 0.000 0.299 329 N C -0.489 175.021 175.510 0.000 0.000 1.482 329 N CA -0.798 52.251 53.050 -0.001 0.000 0.785 329 N CB 0.357 38.843 38.487 -0.001 0.000 1.680 329 N HN -0.143 nan 8.380 nan 0.000 0.594 330 Q N 0.620 120.420 119.800 0.001 0.000 2.489 330 Q HA 0.292 4.632 4.340 0.000 0.000 0.231 330 Q C -0.521 175.479 176.000 0.001 0.000 1.273 330 Q CA -0.285 55.519 55.803 0.001 0.000 0.898 330 Q CB -0.362 28.377 28.738 0.002 0.000 1.545 330 Q HN 0.418 nan 8.270 nan 0.000 0.538 331 V N 2.505 122.420 119.914 0.001 0.000 3.319 331 V HA -0.004 4.116 4.120 0.000 0.000 0.303 331 V C 0.864 176.959 176.094 0.002 0.000 1.094 331 V CA -0.266 62.034 62.300 0.001 0.000 1.106 331 V CB 1.013 32.836 31.823 -0.000 0.000 1.099 331 V HN 0.686 nan 8.190 nan 0.000 0.476 332 N N 0.177 118.878 118.700 0.002 0.000 2.320 332 N HA 0.193 4.933 4.740 0.000 0.000 0.237 332 N C -0.099 175.414 175.510 0.004 0.000 1.129 332 N CA -0.060 52.991 53.050 0.003 0.000 0.854 332 N CB -0.194 38.295 38.487 0.003 0.000 1.083 332 N HN 0.528 nan 8.380 nan 0.000 0.504 333 V N 0.506 120.422 119.914 0.004 0.000 5.804 333 V HA -0.296 3.824 4.120 0.000 0.000 0.152 333 V C 0.115 176.213 176.094 0.007 0.000 0.723 333 V CA 0.965 63.268 62.300 0.006 0.000 0.503 333 V CB -1.364 30.463 31.823 0.008 0.000 0.269 333 V HN 0.402 nan 8.190 nan 0.000 0.381 334 M N 0.000 119.603 119.600 0.005 0.000 2.572 334 M HA 0.000 4.480 4.480 0.000 0.000 0.227 334 M CA 0.000 55.303 55.300 0.006 0.000 0.988 334 M CB 0.000 32.603 32.600 0.005 0.000 1.302 334 M HN 0.000 nan 8.290 nan 0.000 0.411