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 1mzj_1_A DATA FIRST_RESID 3 DATA SEQUENCE GLRVPERRFS RVLGVGSYRP RREVSNKEVC TWIDSTEEWI ETRTGIRSRR DATA SEQUENCE IAEPDETIQV MGVAASRRAL EHAGVDPAEI DLVVVSTMTN FVHTPPLSVA DATA SEQUENCE IAHELGADNA GGFDLSAACA GFCHALSIAA DAVESGGSRH VLVVATERMT DATA SEQUENCE DVIDLADRSL SFLFGDGAGA AVVGPSDVPG IGPVVRGIDG TGLGSLHMSS DATA SEQUENCE SWDQYVEDPS VGRPALVMDG KRVFRWAVAD VVPAAREALE VAGLTVGDLV DATA SEQUENCE AFVPHQANLR IIDVLVDRLG VPEHVVVSRD AEDTGNTSSA SVALALDRLV DATA SEQUENCE RSGAVPGGGP ALMIGFGAGL SYAGQALLLP DPPS 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 3 G HA2 0.000 nan 3.960 nan 0.000 0.244 3 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 3 G C 0.000 174.897 174.900 -0.006 0.000 0.946 3 G CA 0.000 45.097 45.100 -0.005 0.000 0.502 4 L N 1.887 123.107 121.223 -0.005 0.000 2.255 4 L HA 0.729 5.068 4.340 -0.001 0.000 0.289 4 L C 0.435 177.301 176.870 -0.006 0.000 1.046 4 L CA -0.592 54.245 54.840 -0.006 0.000 0.816 4 L CB 1.197 43.253 42.059 -0.005 0.000 1.197 4 L HN 0.624 nan 8.230 nan 0.000 0.427 5 R N 3.137 123.632 120.500 -0.007 0.000 3.270 5 R HA 0.180 4.520 4.340 -0.001 0.000 0.299 5 R C -1.781 174.512 176.300 -0.011 0.000 1.188 5 R CA -0.358 55.738 56.100 -0.008 0.000 1.090 5 R CB 1.427 31.723 30.300 -0.007 0.000 1.329 5 R HN 0.343 nan 8.270 nan 0.000 0.381 6 V N 6.184 126.090 119.914 -0.012 0.000 2.381 6 V HA 0.200 4.319 4.120 -0.001 0.000 0.257 6 V C -1.435 174.647 176.094 -0.020 0.000 1.057 6 V CA -0.855 61.435 62.300 -0.016 0.000 1.013 6 V CB 0.275 32.088 31.823 -0.017 0.000 1.069 6 V HN 0.611 nan 8.190 nan 0.000 0.484 7 P HA 0.269 nan 4.420 nan 0.000 0.275 7 P C -0.281 176.997 177.300 -0.036 0.000 1.266 7 P CA -0.578 62.507 63.100 -0.025 0.000 0.793 7 P CB 0.770 32.456 31.700 -0.022 0.000 1.074 8 E N 0.835 121.012 120.200 -0.040 0.000 2.146 8 E HA 0.162 4.512 4.350 -0.001 0.000 0.282 8 E C -0.278 176.277 176.600 -0.075 0.000 0.989 8 E CA -0.696 55.671 56.400 -0.054 0.000 0.799 8 E CB 0.528 30.201 29.700 -0.044 0.000 1.088 8 E HN 0.198 nan 8.360 nan 0.000 0.397 9 R N 3.033 123.468 120.500 -0.108 0.000 2.528 9 R HA 0.484 4.823 4.340 -0.001 0.000 0.271 9 R C 0.399 176.571 176.300 -0.213 0.000 1.056 9 R CA -0.309 55.697 56.100 -0.156 0.000 1.117 9 R CB 0.847 31.031 30.300 -0.194 0.000 1.085 9 R HN 0.710 nan 8.270 nan 0.000 0.530 10 R N -0.524 119.831 120.500 -0.241 0.000 2.947 10 R HA 0.570 4.910 4.340 -0.001 0.000 0.253 10 R C -0.872 175.217 176.300 -0.352 0.000 1.208 10 R CA -0.778 55.165 56.100 -0.262 0.000 1.012 10 R CB 0.771 31.007 30.300 -0.106 0.000 1.267 10 R HN 0.206 nan 8.270 nan 0.000 0.473 11 F N 0.278 120.215 119.950 -0.022 0.000 2.541 11 F HA 0.628 5.155 4.527 -0.001 0.000 0.331 11 F C 0.343 176.124 175.800 -0.032 0.000 1.057 11 F CA -0.372 57.616 58.000 -0.021 0.000 0.975 11 F CB 2.218 41.209 39.000 -0.015 0.000 1.246 11 F HN 0.785 nan 8.300 nan 0.000 0.484 12 S N 1.080 116.904 115.700 0.208 0.000 2.661 12 S HA 0.946 5.415 4.470 -0.001 0.000 0.285 12 S C -1.042 173.589 174.600 0.052 0.000 1.138 12 S CA -1.020 57.227 58.200 0.077 0.000 0.855 12 S CB 3.135 66.353 63.200 0.030 0.000 1.136 12 S HN 0.871 nan 8.310 nan 0.000 0.484 13 R N -0.531 119.979 120.500 0.016 0.000 2.752 13 R HA 0.659 4.998 4.340 -0.001 0.000 0.271 13 R C -1.916 174.386 176.300 0.003 0.000 1.026 13 R CA -1.086 55.020 56.100 0.010 0.000 0.901 13 R CB 0.839 31.143 30.300 0.007 0.000 1.243 13 R HN 0.449 nan 8.270 nan 0.000 0.463 14 V N 3.111 123.033 119.914 0.013 0.000 2.446 14 V HA 0.074 4.194 4.120 -0.001 0.000 0.276 14 V C 1.212 177.304 176.094 -0.004 0.000 1.030 14 V CA 0.052 62.364 62.300 0.020 0.000 1.033 14 V CB 0.710 32.564 31.823 0.053 0.000 0.993 14 V HN 0.626 nan 8.190 nan 0.000 0.477 15 L N 4.286 125.492 121.223 -0.027 0.000 2.408 15 L HA 0.452 4.792 4.340 -0.001 0.000 0.215 15 L C 1.082 177.798 176.870 -0.257 0.000 1.081 15 L CA 0.710 55.496 54.840 -0.089 0.000 0.840 15 L CB 0.097 42.138 42.059 -0.030 0.000 1.002 15 L HN 0.770 nan 8.230 nan 0.000 0.468 16 G N -0.215 108.483 108.800 -0.170 0.000 2.720 16 G HA2 0.547 4.507 3.960 -0.001 0.000 0.295 16 G HA3 0.547 4.507 3.960 -0.001 0.000 0.295 16 G C -1.673 173.317 174.900 0.150 0.000 1.437 16 G CA -0.297 44.661 45.100 -0.237 0.000 0.886 16 G HN -0.183 nan 8.290 nan 0.000 0.509 17 V N -1.526 118.639 119.914 0.419 0.000 3.007 17 V HA 1.069 5.189 4.120 -0.001 0.000 0.311 17 V C 0.197 176.398 176.094 0.177 0.000 1.120 17 V CA -0.209 62.239 62.300 0.246 0.000 0.980 17 V CB 1.511 33.456 31.823 0.203 0.000 1.033 17 V HN 1.863 nan 8.190 nan 0.000 0.429 18 G N 0.882 109.741 108.800 0.098 0.000 2.684 18 G HA2 0.895 4.854 3.960 -0.001 0.000 0.290 18 G HA3 0.895 4.854 3.960 -0.001 0.000 0.290 18 G C -0.933 173.984 174.900 0.028 0.000 1.425 18 G CA -0.088 45.048 45.100 0.060 0.000 0.822 18 G HN 1.985 nan 8.290 nan 0.000 0.482 19 S N -1.430 114.288 115.700 0.030 0.000 2.588 19 S HA 0.734 5.204 4.470 -0.001 0.000 0.269 19 S C -1.964 172.686 174.600 0.084 0.000 1.157 19 S CA -0.840 57.376 58.200 0.027 0.000 0.824 19 S CB 1.920 65.103 63.200 -0.028 0.000 1.126 19 S HN 1.591 nan 8.310 nan 0.000 0.464 20 Y N 0.727 121.009 120.300 -0.029 0.000 2.354 20 Y HA 0.643 5.192 4.550 -0.001 0.000 0.330 20 Y C -0.965 174.924 175.900 -0.018 0.000 1.011 20 Y CA -0.589 57.500 58.100 -0.018 0.000 1.099 20 Y CB 1.521 39.974 38.460 -0.012 0.000 1.179 20 Y HN 0.857 nan 8.280 nan 0.000 0.442 21 R N 7.002 127.103 120.500 -0.665 0.000 2.360 21 R HA 0.394 4.733 4.340 -0.001 0.000 0.318 21 R C -2.835 173.124 176.300 -0.568 0.000 0.950 21 R CA -2.014 53.838 56.100 -0.414 0.000 0.837 21 R CB 1.221 31.370 30.300 -0.252 0.000 1.165 21 R HN 0.455 nan 8.270 nan 0.000 0.458 22 P HA -0.131 nan 4.420 nan 0.000 0.263 22 P C 0.421 177.664 177.300 -0.096 0.000 1.175 22 P CA 0.115 63.176 63.100 -0.066 0.000 0.761 22 P CB 0.595 32.343 31.700 0.079 0.000 0.794 23 R N 3.663 124.138 120.500 -0.042 0.000 2.152 23 R HA -0.117 4.223 4.340 -0.001 0.000 0.232 23 R C 0.831 177.130 176.300 -0.003 0.000 1.117 23 R CA 0.890 56.973 56.100 -0.029 0.000 0.981 23 R CB -0.189 30.119 30.300 0.013 0.000 0.870 23 R HN 0.330 nan 8.270 nan 0.000 0.451 24 R N 2.018 122.533 120.500 0.026 0.000 2.210 24 R HA 0.087 4.426 4.340 -0.001 0.000 0.338 24 R C -1.030 175.293 176.300 0.038 0.000 1.062 24 R CA -0.114 56.011 56.100 0.042 0.000 0.902 24 R CB 0.675 31.019 30.300 0.073 0.000 1.050 24 R HN 0.270 nan 8.270 nan 0.000 0.461 25 E N 2.885 123.099 120.200 0.023 0.000 2.249 25 E HA 0.252 4.602 4.350 -0.001 0.000 0.280 25 E C -1.012 175.602 176.600 0.022 0.000 1.016 25 E CA -0.746 55.663 56.400 0.014 0.000 0.830 25 E CB 2.281 31.977 29.700 -0.006 0.000 1.081 25 E HN 0.273 nan 8.360 nan 0.000 0.395 26 V N 3.175 123.098 119.914 0.015 0.000 2.409 26 V HA 0.143 4.263 4.120 -0.001 0.000 0.290 26 V C 0.121 176.175 176.094 -0.067 0.000 1.017 26 V CA -0.718 61.572 62.300 -0.017 0.000 0.841 26 V CB 1.272 33.105 31.823 0.017 0.000 1.003 26 V HN 0.792 nan 8.190 nan 0.000 0.426 27 S N 3.696 119.343 115.700 -0.088 0.000 2.624 27 S HA 0.239 4.708 4.470 -0.001 0.000 0.263 27 S C 1.017 175.538 174.600 -0.132 0.000 1.287 27 S CA -0.414 57.733 58.200 -0.088 0.000 0.990 27 S CB 0.746 63.902 63.200 -0.074 0.000 0.950 27 S HN 0.597 nan 8.310 nan 0.000 0.561 28 N N 1.212 119.854 118.700 -0.098 0.000 2.120 28 N HA -0.118 4.622 4.740 -0.001 0.000 0.188 28 N C 1.598 177.021 175.510 -0.145 0.000 1.024 28 N CA 1.386 54.375 53.050 -0.102 0.000 0.852 28 N CB -0.636 37.814 38.487 -0.061 0.000 1.003 28 N HN 0.780 nan 8.380 nan 0.000 0.424 29 K N 1.171 121.500 120.400 -0.119 0.000 2.059 29 K HA -0.219 4.100 4.320 -0.001 0.000 0.212 29 K C 1.861 178.349 176.600 -0.187 0.000 1.050 29 K CA 1.711 57.928 56.287 -0.118 0.000 0.927 29 K CB -0.101 32.351 32.500 -0.081 0.000 0.714 29 K HN 0.243 nan 8.250 nan 0.000 0.447 30 E N -0.108 119.943 120.200 -0.248 0.000 2.150 30 E HA -0.146 4.204 4.350 -0.001 0.000 0.193 30 E C 1.830 177.926 176.600 -0.840 0.000 0.985 30 E CA 1.005 57.171 56.400 -0.390 0.000 0.814 30 E CB 0.168 29.677 29.700 -0.318 0.000 0.752 30 E HN 0.169 nan 8.360 nan 0.000 0.466 31 V N 0.523 119.985 119.914 -0.753 0.000 2.295 31 V HA -0.311 3.808 4.120 -0.001 0.000 0.246 31 V C 2.326 178.166 176.094 -0.423 0.000 1.049 31 V CA 1.614 63.432 62.300 -0.802 0.000 1.024 31 V CB -0.436 31.209 31.823 -0.297 0.000 0.648 31 V HN 0.530 nan 8.190 nan 0.000 0.447 32 C N 0.976 120.131 119.300 -0.241 0.000 2.460 32 C HA -0.064 4.396 4.460 -0.001 0.000 0.291 32 C C 2.552 177.506 174.990 -0.060 0.000 1.493 32 C CA 1.431 60.385 59.018 -0.107 0.000 1.748 32 C CB -1.896 25.793 27.740 -0.085 0.000 1.656 32 C HN 0.798 nan 8.230 nan 0.000 0.576 33 T N -4.806 109.685 114.554 -0.105 0.000 3.069 33 T HA 0.066 4.415 4.350 -0.001 0.000 0.252 33 T C 0.918 175.798 174.700 0.299 0.000 1.053 33 T CA 0.130 62.264 62.100 0.057 0.000 0.964 33 T CB -0.223 68.684 68.868 0.065 0.000 1.005 33 T HN 0.579 nan 8.240 nan 0.000 0.532 34 W N 2.054 123.375 121.300 0.036 0.000 2.940 34 W HA 0.555 5.214 4.660 -0.001 0.000 0.297 34 W C 0.570 177.112 176.519 0.039 0.000 1.149 34 W CA -1.357 56.012 57.345 0.041 0.000 1.564 34 W CB 0.100 29.594 29.460 0.057 0.000 1.010 34 W HN 0.379 nan 8.180 nan 0.000 0.578 35 I N -2.525 118.186 120.570 0.236 0.000 3.004 35 I HA 0.382 4.551 4.170 -0.001 0.000 0.305 35 I C -0.928 175.219 176.117 0.051 0.000 1.312 35 I CA -1.021 60.363 61.300 0.139 0.000 0.992 35 I CB 2.167 40.265 38.000 0.164 0.000 1.282 35 I HN -0.412 nan 8.210 nan 0.000 0.449 36 D N 2.997 123.401 120.400 0.007 0.000 2.416 36 D HA 0.513 5.152 4.640 -0.001 0.000 0.240 36 D C -0.543 175.684 176.300 -0.121 0.000 1.250 36 D CA 0.856 54.829 54.000 -0.044 0.000 0.967 36 D CB 0.312 41.084 40.800 -0.047 0.000 1.059 36 D HN 0.741 nan 8.370 nan 0.000 0.512 37 S N 1.810 117.438 115.700 -0.119 0.000 2.661 37 S HA 0.709 5.178 4.470 -0.001 0.000 0.268 37 S C -1.142 173.397 174.600 -0.102 0.000 1.162 37 S CA -0.487 57.594 58.200 -0.198 0.000 0.817 37 S CB 0.907 63.961 63.200 -0.243 0.000 1.141 37 S HN 0.399 nan 8.310 nan 0.000 0.477 38 T N -0.471 114.051 114.554 -0.053 0.000 2.906 38 T HA 0.603 4.952 4.350 -0.001 0.000 0.295 38 T C 0.445 175.164 174.700 0.031 0.000 1.075 38 T CA -0.552 61.550 62.100 0.003 0.000 1.005 38 T CB 1.520 70.408 68.868 0.032 0.000 1.136 38 T HN 0.535 nan 8.240 nan 0.000 0.498 39 E N 0.232 120.432 120.200 0.000 0.000 2.077 39 E HA -0.140 4.210 4.350 -0.001 0.000 0.193 39 E C 1.981 178.579 176.600 -0.003 0.000 0.989 39 E CA 1.067 57.459 56.400 -0.013 0.000 0.800 39 E CB 0.021 29.703 29.700 -0.029 0.000 0.746 39 E HN 0.758 nan 8.360 nan 0.000 0.452 40 E N -0.011 120.197 120.200 0.014 0.000 2.058 40 E HA -0.232 4.117 4.350 -0.001 0.000 0.194 40 E C 1.842 178.438 176.600 -0.007 0.000 0.997 40 E CA 1.281 57.682 56.400 0.002 0.000 0.801 40 E CB -0.279 29.433 29.700 0.019 0.000 0.746 40 E HN 0.404 nan 8.360 nan 0.000 0.450 41 W N 1.243 122.472 121.300 -0.119 0.000 2.355 41 W HA -0.146 4.513 4.660 -0.001 0.000 0.309 41 W C 2.213 178.608 176.519 -0.206 0.000 1.206 41 W CA 1.809 59.067 57.345 -0.145 0.000 1.284 41 W CB -0.382 28.980 29.460 -0.163 0.000 1.145 41 W HN 0.014 nan 8.180 nan 0.000 0.502 42 I N 0.281 120.854 120.570 0.005 0.000 2.179 42 I HA -0.318 3.851 4.170 -0.001 0.000 0.242 42 I C 2.457 178.411 176.117 -0.273 0.000 1.088 42 I CA 2.102 63.259 61.300 -0.238 0.000 1.357 42 I CB -0.744 37.184 38.000 -0.120 0.000 1.051 42 I HN 0.098 nan 8.210 nan 0.000 0.409 43 E N 0.419 120.517 120.200 -0.169 0.000 2.106 43 E HA -0.196 4.154 4.350 -0.001 0.000 0.192 43 E C 2.046 178.536 176.600 -0.184 0.000 0.984 43 E CA 1.674 57.991 56.400 -0.138 0.000 0.806 43 E CB 0.112 29.757 29.700 -0.091 0.000 0.750 43 E HN 0.359 nan 8.360 nan 0.000 0.458 44 T N 0.619 115.024 114.554 -0.248 0.000 2.821 44 T HA -0.057 4.292 4.350 -0.001 0.000 0.267 44 T C 1.727 176.235 174.700 -0.319 0.000 1.046 44 T CA 0.821 62.769 62.100 -0.254 0.000 1.139 44 T CB -0.009 68.701 68.868 -0.264 0.000 0.871 44 T HN 0.101 nan 8.240 nan 0.000 0.454 45 R N 0.765 120.939 120.500 -0.543 0.000 2.161 45 R HA 0.076 4.415 4.340 -0.001 0.000 0.213 45 R C 2.429 178.592 176.300 -0.228 0.000 1.055 45 R CA 1.469 57.264 56.100 -0.509 0.000 0.996 45 R CB -0.421 29.234 30.300 -1.075 0.000 0.901 45 R HN 0.586 nan 8.270 nan 0.000 0.456 46 T N -5.443 109.002 114.554 -0.182 0.000 2.966 46 T HA 0.242 4.591 4.350 -0.001 0.000 0.254 46 T C 1.379 176.042 174.700 -0.063 0.000 0.961 46 T CA 0.720 62.787 62.100 -0.054 0.000 0.915 46 T CB 0.967 69.862 68.868 0.045 0.000 1.186 46 T HN 0.270 nan 8.240 nan 0.000 0.505 47 G N 1.912 110.662 108.800 -0.084 0.000 2.217 47 G HA2 -0.194 3.765 3.960 -0.001 0.000 0.246 47 G HA3 -0.194 3.765 3.960 -0.001 0.000 0.246 47 G C 0.053 174.917 174.900 -0.061 0.000 0.990 47 G CA 0.038 45.095 45.100 -0.072 0.000 0.627 47 G HN 0.700 nan 8.290 nan 0.000 0.522 48 I N 1.083 121.625 120.570 -0.046 0.000 2.588 48 I HA 0.271 4.441 4.170 -0.001 0.000 0.283 48 I C 1.692 177.790 176.117 -0.030 0.000 1.119 48 I CA -0.208 61.073 61.300 -0.031 0.000 1.419 48 I CB 0.806 38.810 38.000 0.007 0.000 1.394 48 I HN 0.075 nan 8.210 nan 0.000 0.562 49 R N 2.958 123.437 120.500 -0.034 0.000 2.316 49 R HA 0.267 4.606 4.340 -0.001 0.000 0.201 49 R C 0.278 176.557 176.300 -0.034 0.000 0.888 49 R CA 0.177 56.255 56.100 -0.037 0.000 1.041 49 R CB 0.886 31.163 30.300 -0.039 0.000 1.115 49 R HN 0.695 nan 8.270 nan 0.000 0.559 50 S N 0.419 116.102 115.700 -0.029 0.000 2.595 50 S HA 0.470 4.939 4.470 -0.001 0.000 0.270 50 S C -1.846 172.745 174.600 -0.016 0.000 1.145 50 S CA -0.922 57.262 58.200 -0.027 0.000 0.825 50 S CB 1.592 64.773 63.200 -0.031 0.000 1.107 50 S HN 0.248 nan 8.310 nan 0.000 0.461 51 R N 1.872 122.371 120.500 -0.003 0.000 2.781 51 R HA 0.578 4.917 4.340 -0.001 0.000 0.269 51 R C -1.671 174.645 176.300 0.028 0.000 1.025 51 R CA -0.933 55.174 56.100 0.013 0.000 0.914 51 R CB 0.732 31.055 30.300 0.038 0.000 1.236 51 R HN 0.712 nan 8.270 nan 0.000 0.465 52 R N 0.900 121.419 120.500 0.032 0.000 2.393 52 R HA 0.543 4.882 4.340 -0.001 0.000 0.310 52 R C -0.372 175.977 176.300 0.081 0.000 0.968 52 R CA -0.841 55.283 56.100 0.041 0.000 0.867 52 R CB 1.273 31.575 30.300 0.003 0.000 1.124 52 R HN 0.399 nan 8.270 nan 0.000 0.450 53 I N 2.522 123.156 120.570 0.107 0.000 2.378 53 I HA 0.295 4.464 4.170 -0.001 0.000 0.291 53 I C 0.521 176.708 176.117 0.115 0.000 0.992 53 I CA -0.963 60.419 61.300 0.135 0.000 1.154 53 I CB 1.403 39.520 38.000 0.196 0.000 1.315 53 I HN 0.685 nan 8.210 nan 0.000 0.448 54 A N 6.753 129.641 122.820 0.113 0.000 2.477 54 A HA 0.257 4.577 4.320 -0.001 0.000 0.246 54 A C 0.514 178.155 177.584 0.096 0.000 1.078 54 A CA -0.168 51.938 52.037 0.115 0.000 0.770 54 A CB 0.186 19.255 19.000 0.115 0.000 1.011 54 A HN 0.754 nan 8.150 nan 0.000 0.494 55 E N 2.414 122.671 120.200 0.094 0.000 2.322 55 E HA 0.171 4.520 4.350 -0.001 0.000 0.257 55 E C -1.637 174.997 176.600 0.058 0.000 1.155 55 E CA -1.699 54.743 56.400 0.071 0.000 0.936 55 E CB 0.188 29.930 29.700 0.070 0.000 1.130 55 E HN 0.409 nan 8.360 nan 0.000 0.465 56 P HA -0.235 nan 4.420 nan 0.000 0.216 56 P C 0.886 178.201 177.300 0.026 0.000 1.154 56 P CA 1.533 64.651 63.100 0.030 0.000 0.865 56 P CB 0.042 31.754 31.700 0.020 0.000 0.789 57 D N -0.221 120.195 120.400 0.027 0.000 2.269 57 D HA -0.144 4.495 4.640 -0.001 0.000 0.208 57 D C 0.309 176.610 176.300 0.002 0.000 0.963 57 D CA 0.766 54.774 54.000 0.015 0.000 0.864 57 D CB -0.613 40.198 40.800 0.019 0.000 0.936 57 D HN 0.258 nan 8.370 nan 0.000 0.505 58 E N 1.643 121.859 120.200 0.025 0.000 1.964 58 E HA 0.134 4.484 4.350 -0.001 0.000 0.264 58 E C -0.004 176.597 176.600 0.003 0.000 1.120 58 E CA -0.301 56.103 56.400 0.008 0.000 1.061 58 E CB 0.419 30.198 29.700 0.131 0.000 1.190 58 E HN 0.304 nan 8.360 nan 0.000 0.459 59 T N -1.835 112.702 114.554 -0.029 0.000 2.849 59 T HA 0.183 4.533 4.350 -0.001 0.000 0.284 59 T C 1.615 176.291 174.700 -0.040 0.000 1.004 59 T CA -0.780 61.311 62.100 -0.015 0.000 1.021 59 T CB 0.801 69.660 68.868 -0.016 0.000 1.013 59 T HN 0.421 nan 8.240 nan 0.000 0.527 60 I N -1.113 119.441 120.570 -0.028 0.000 2.502 60 I HA -0.197 3.973 4.170 -0.001 0.000 0.258 60 I C 2.420 178.504 176.117 -0.054 0.000 1.172 60 I CA 1.402 62.679 61.300 -0.039 0.000 1.430 60 I CB -0.624 37.346 38.000 -0.050 0.000 1.086 60 I HN 0.761 nan 8.210 nan 0.000 0.440 61 Q N 1.357 121.124 119.800 -0.055 0.000 2.137 61 Q HA -0.070 4.270 4.340 -0.001 0.000 0.198 61 Q C 2.304 178.250 176.000 -0.090 0.000 0.960 61 Q CA 1.309 57.078 55.803 -0.057 0.000 0.847 61 Q CB 0.197 28.911 28.738 -0.039 0.000 0.915 61 Q HN 0.509 nan 8.270 nan 0.000 0.448 62 V N 1.096 120.936 119.914 -0.123 0.000 2.261 62 V HA -0.304 3.815 4.120 -0.001 0.000 0.246 62 V C 2.415 178.315 176.094 -0.323 0.000 1.047 62 V CA 1.907 64.086 62.300 -0.201 0.000 1.015 62 V CB -0.502 31.195 31.823 -0.212 0.000 0.642 62 V HN 0.459 nan 8.190 nan 0.000 0.446 63 M N 0.089 119.492 119.600 -0.329 0.000 2.080 63 M HA -0.133 4.346 4.480 -0.001 0.000 0.260 63 M C 2.326 178.550 176.300 -0.126 0.000 1.068 63 M CA 2.252 57.357 55.300 -0.325 0.000 1.109 63 M CB -1.126 31.440 32.600 -0.056 0.000 1.342 63 M HN 0.506 nan 8.290 nan 0.000 0.405 64 G N -0.009 108.744 108.800 -0.078 0.000 2.446 64 G HA2 -0.151 3.809 3.960 -0.001 0.000 0.217 64 G HA3 -0.151 3.809 3.960 -0.001 0.000 0.217 64 G C 1.530 176.411 174.900 -0.033 0.000 1.168 64 G CA 0.859 45.939 45.100 -0.033 0.000 0.771 64 G HN 0.304 nan 8.290 nan 0.000 0.551 65 V N 1.557 121.433 119.914 -0.062 0.000 2.261 65 V HA -0.146 3.974 4.120 -0.001 0.000 0.246 65 V C 3.360 179.432 176.094 -0.038 0.000 1.047 65 V CA 2.200 64.470 62.300 -0.050 0.000 1.015 65 V CB -0.957 30.826 31.823 -0.066 0.000 0.642 65 V HN 0.490 nan 8.190 nan 0.000 0.446 66 A N -0.049 122.728 122.820 -0.071 0.000 1.865 66 A HA -0.209 4.111 4.320 -0.001 0.000 0.217 66 A C 2.437 180.060 177.584 0.066 0.000 1.191 66 A CA 2.510 54.543 52.037 -0.007 0.000 0.623 66 A CB -1.027 17.943 19.000 -0.051 0.000 0.826 66 A HN 0.620 nan 8.150 nan 0.000 0.444 67 A N -0.591 122.278 122.820 0.082 0.000 1.908 67 A HA -0.112 4.208 4.320 -0.001 0.000 0.218 67 A C 2.447 180.067 177.584 0.060 0.000 1.181 67 A CA 2.252 54.340 52.037 0.085 0.000 0.627 67 A CB -0.954 18.089 19.000 0.072 0.000 0.818 67 A HN 0.492 nan 8.150 nan 0.000 0.445 68 S N -0.447 115.278 115.700 0.041 0.000 2.368 68 S HA -0.167 4.302 4.470 -0.001 0.000 0.225 68 S C 2.034 176.658 174.600 0.040 0.000 1.030 68 S CA 1.442 59.666 58.200 0.040 0.000 0.999 68 S CB -0.320 62.893 63.200 0.022 0.000 0.844 68 S HN 0.626 nan 8.310 nan 0.000 0.459 69 R N 0.603 121.122 120.500 0.031 0.000 2.092 69 R HA 0.057 4.397 4.340 -0.001 0.000 0.231 69 R C 2.506 178.834 176.300 0.047 0.000 1.119 69 R CA 0.956 57.073 56.100 0.029 0.000 0.970 69 R CB -0.172 30.139 30.300 0.019 0.000 0.864 69 R HN 0.132 nan 8.270 nan 0.000 0.440 70 R N 0.572 121.106 120.500 0.058 0.000 2.075 70 R HA -0.030 4.309 4.340 -0.001 0.000 0.232 70 R C 2.149 178.510 176.300 0.102 0.000 1.126 70 R CA 1.635 57.775 56.100 0.067 0.000 0.963 70 R CB -0.582 29.754 30.300 0.059 0.000 0.858 70 R HN 0.243 nan 8.270 nan 0.000 0.435 71 A N 0.333 123.215 122.820 0.103 0.000 1.873 71 A HA -0.101 4.218 4.320 -0.001 0.000 0.215 71 A C 2.143 179.792 177.584 0.108 0.000 1.186 71 A CA 1.175 53.291 52.037 0.133 0.000 0.616 71 A CB -0.659 18.409 19.000 0.113 0.000 0.823 71 A HN 0.224 nan 8.150 nan 0.000 0.442 72 L N -0.667 120.597 121.223 0.069 0.000 1.989 72 L HA -0.268 4.071 4.340 -0.001 0.000 0.211 72 L C 2.659 179.557 176.870 0.047 0.000 1.071 72 L CA 1.988 56.852 54.840 0.040 0.000 0.749 72 L CB -0.684 41.388 42.059 0.020 0.000 0.890 72 L HN 0.478 nan 8.230 nan 0.000 0.431 73 E N -1.003 119.235 120.200 0.063 0.000 2.049 73 E HA -0.319 4.031 4.350 -0.001 0.000 0.198 73 E C 2.164 178.834 176.600 0.117 0.000 1.007 73 E CA 1.696 58.137 56.400 0.069 0.000 0.809 73 E CB -0.217 29.521 29.700 0.063 0.000 0.749 73 E HN 0.428 nan 8.360 nan 0.000 0.450 74 H N 0.239 119.323 119.070 0.022 0.000 2.352 74 H HA -0.053 4.502 4.556 -0.001 0.000 0.299 74 H C 1.687 177.034 175.328 0.031 0.000 1.097 74 H CA 1.921 57.984 56.048 0.026 0.000 1.311 74 H CB -0.307 29.474 29.762 0.031 0.000 1.377 74 H HN 0.162 nan 8.280 nan 0.000 0.504 75 A N -0.585 122.205 122.820 -0.050 0.000 2.119 75 A HA 0.238 4.557 4.320 -0.001 0.000 0.216 75 A C 1.875 179.440 177.584 -0.031 0.000 1.152 75 A CA 1.004 52.976 52.037 -0.108 0.000 0.708 75 A CB -0.779 18.192 19.000 -0.049 0.000 0.805 75 A HN 0.822 nan 8.150 nan 0.000 0.460 76 G N -1.057 107.743 108.800 0.000 0.000 2.272 76 G HA2 -0.121 3.838 3.960 -0.001 0.000 0.280 76 G HA3 -0.121 3.838 3.960 -0.001 0.000 0.280 76 G C -0.111 174.770 174.900 -0.031 0.000 1.067 76 G CA 0.276 45.375 45.100 -0.002 0.000 0.902 76 G HN 0.880 nan 8.290 nan 0.000 0.500 77 V N -0.291 119.596 119.914 -0.044 0.000 2.555 77 V HA 0.523 4.643 4.120 -0.001 0.000 0.302 77 V C 0.116 176.156 176.094 -0.091 0.000 1.038 77 V CA -0.818 61.414 62.300 -0.112 0.000 0.887 77 V CB 2.036 33.780 31.823 -0.133 0.000 0.991 77 V HN 0.338 nan 8.190 nan 0.000 0.434 78 D N 4.661 124.991 120.400 -0.116 0.000 2.256 78 D HA 0.360 5.000 4.640 -0.001 0.000 0.250 78 D C -1.637 174.620 176.300 -0.073 0.000 1.093 78 D CA -1.399 52.555 54.000 -0.077 0.000 0.882 78 D CB 2.100 42.858 40.800 -0.069 0.000 1.185 78 D HN 0.246 nan 8.370 nan 0.000 0.437 79 P HA -0.224 nan 4.420 nan 0.000 0.217 79 P C 0.753 178.033 177.300 -0.033 0.000 1.151 79 P CA 1.335 64.414 63.100 -0.035 0.000 0.849 79 P CB 0.148 31.830 31.700 -0.030 0.000 0.787 80 A N -0.090 122.708 122.820 -0.036 0.000 2.019 80 A HA -0.224 4.095 4.320 -0.001 0.000 0.219 80 A C 1.914 179.478 177.584 -0.034 0.000 1.164 80 A CA 1.494 53.515 52.037 -0.027 0.000 0.644 80 A CB -1.050 17.935 19.000 -0.025 0.000 0.805 80 A HN 0.274 nan 8.150 nan 0.000 0.449 81 E N -0.320 119.838 120.200 -0.070 0.000 2.482 81 E HA 0.039 4.388 4.350 -0.001 0.000 0.196 81 E C -0.276 176.299 176.600 -0.042 0.000 1.047 81 E CA -0.207 56.133 56.400 -0.101 0.000 0.869 81 E CB 0.011 29.547 29.700 -0.275 0.000 0.836 81 E HN 0.449 nan 8.360 nan 0.000 0.520 82 I N 2.422 122.983 120.570 -0.016 0.000 2.452 82 I HA -0.035 4.134 4.170 -0.001 0.000 0.287 82 I C 0.797 176.937 176.117 0.040 0.000 1.079 82 I CA 0.338 61.657 61.300 0.032 0.000 1.387 82 I CB 0.697 38.707 38.000 0.016 0.000 1.404 82 I HN -0.026 nan 8.210 nan 0.000 0.522 83 D N 5.551 125.988 120.400 0.061 0.000 2.327 83 D HA 0.169 4.809 4.640 -0.001 0.000 0.205 83 D C 0.511 176.830 176.300 0.031 0.000 0.989 83 D CA 0.757 54.785 54.000 0.047 0.000 0.873 83 D CB 1.411 42.245 40.800 0.057 0.000 0.955 83 D HN 0.314 nan 8.370 nan 0.000 0.515 84 L N 0.608 121.840 121.223 0.014 0.000 2.466 84 L HA 0.373 4.712 4.340 -0.001 0.000 0.258 84 L C -1.844 174.985 176.870 -0.067 0.000 0.973 84 L CA -0.645 54.179 54.840 -0.027 0.000 0.826 84 L CB 2.851 44.897 42.059 -0.022 0.000 1.372 84 L HN -0.378 nan 8.230 nan 0.000 0.409 85 V N 4.243 124.077 119.914 -0.132 0.000 2.443 85 V HA 0.444 4.563 4.120 -0.001 0.000 0.293 85 V C -0.516 175.404 176.094 -0.290 0.000 1.021 85 V CA -0.539 61.677 62.300 -0.140 0.000 0.848 85 V CB 2.096 33.869 31.823 -0.083 0.000 0.998 85 V HN 0.441 nan 8.190 nan 0.000 0.424 86 V N 5.796 125.543 119.914 -0.278 0.000 2.409 86 V HA 0.515 4.634 4.120 -0.001 0.000 0.291 86 V C -0.234 175.764 176.094 -0.161 0.000 1.020 86 V CA -0.642 61.421 62.300 -0.395 0.000 0.848 86 V CB 1.934 33.556 31.823 -0.336 0.000 0.990 86 V HN 0.558 nan 8.190 nan 0.000 0.430 87 V N 3.977 123.813 119.914 -0.129 0.000 2.384 87 V HA 0.457 4.576 4.120 -0.001 0.000 0.287 87 V C 0.239 176.343 176.094 0.016 0.000 1.020 87 V CA -0.174 62.108 62.300 -0.029 0.000 0.850 87 V CB 2.041 33.845 31.823 -0.032 0.000 0.987 87 V HN 0.888 nan 8.190 nan 0.000 0.436 88 S N 4.243 119.979 115.700 0.060 0.000 2.442 88 S HA 0.745 5.215 4.470 -0.001 0.000 0.297 88 S C -0.415 174.213 174.600 0.046 0.000 1.131 88 S CA -0.149 58.098 58.200 0.079 0.000 1.092 88 S CB 1.020 64.307 63.200 0.145 0.000 0.998 88 S HN 0.969 nan 8.310 nan 0.000 0.478 89 T N 4.089 118.654 114.554 0.019 0.000 3.087 89 T HA 0.364 4.714 4.350 -0.001 0.000 0.351 89 T C -0.141 174.532 174.700 -0.046 0.000 1.520 89 T CA -0.492 61.596 62.100 -0.019 0.000 1.111 89 T CB 0.936 69.777 68.868 -0.044 0.000 1.353 89 T HN 0.814 nan 8.240 nan 0.000 0.481 90 M N 2.183 121.741 119.600 -0.069 0.000 2.347 90 M HA 0.364 4.843 4.480 -0.001 0.000 0.324 90 M C 0.521 176.723 176.300 -0.163 0.000 1.028 90 M CA -0.240 55.006 55.300 -0.089 0.000 0.988 90 M CB 0.284 32.849 32.600 -0.058 0.000 1.528 90 M HN 0.471 nan 8.290 nan 0.000 0.550 91 T N -2.064 112.355 114.554 -0.224 0.000 3.313 91 T HA 0.313 4.663 4.350 -0.001 0.000 0.263 91 T C -0.525 173.774 174.700 -0.667 0.000 0.983 91 T CA -0.517 61.339 62.100 -0.406 0.000 0.963 91 T CB -0.722 67.999 68.868 -0.246 0.000 1.141 91 T HN 0.518 nan 8.240 nan 0.000 0.526 92 N N 0.632 119.006 118.700 -0.544 0.000 2.437 92 N HA 0.374 5.113 4.740 -0.001 0.000 0.259 92 N C -0.408 174.782 175.510 -0.532 0.000 0.983 92 N CA -0.868 51.893 53.050 -0.482 0.000 0.937 92 N CB 0.692 39.035 38.487 -0.239 0.000 1.122 92 N HN 0.275 nan 8.380 nan 0.000 0.499 93 F N 2.528 122.414 119.950 -0.107 0.000 2.664 93 F HA 0.186 4.713 4.527 -0.001 0.000 0.301 93 F C 0.042 175.691 175.800 -0.252 0.000 1.126 93 F CA -0.406 57.471 58.000 -0.206 0.000 1.373 93 F CB 0.619 39.488 39.000 -0.218 0.000 1.042 93 F HN 0.169 nan 8.300 nan 0.000 0.535 94 V N -0.325 119.523 119.914 -0.109 0.000 2.376 94 V HA 0.121 4.240 4.120 -0.001 0.000 0.287 94 V C 0.463 176.482 176.094 -0.125 0.000 1.015 94 V CA -0.792 61.461 62.300 -0.079 0.000 0.834 94 V CB 1.020 32.826 31.823 -0.029 0.000 1.001 94 V HN 0.217 nan 8.190 nan 0.000 0.428 95 H N 1.864 120.925 119.070 -0.015 0.000 2.422 95 H HA 0.024 4.579 4.556 -0.001 0.000 0.298 95 H C 1.059 176.388 175.328 0.001 0.000 1.098 95 H CA 1.850 57.897 56.048 -0.001 0.000 1.315 95 H CB 0.331 30.093 29.762 0.000 0.000 1.382 95 H HN 0.613 nan 8.280 nan 0.000 0.523 96 T N -0.826 113.786 114.554 0.097 0.000 2.831 96 T HA 0.231 4.580 4.350 -0.001 0.000 0.333 96 T C -2.628 172.092 174.700 0.033 0.000 1.684 96 T CA -1.294 60.840 62.100 0.058 0.000 1.049 96 T CB 1.011 69.918 68.868 0.066 0.000 1.518 96 T HN -0.049 nan 8.240 nan 0.000 0.491 97 P HA 0.502 nan 4.420 nan 0.000 0.277 97 P C -2.816 174.495 177.300 0.018 0.000 1.271 97 P CA -1.286 61.825 63.100 0.019 0.000 0.795 97 P CB -0.854 30.850 31.700 0.006 0.000 1.101 98 P HA 0.039 nan 4.420 nan 0.000 0.265 98 P C 1.245 178.551 177.300 0.009 0.000 1.187 98 P CA 0.026 63.142 63.100 0.027 0.000 0.766 98 P CB 0.347 32.078 31.700 0.052 0.000 0.820 99 L N 2.346 123.568 121.223 -0.003 0.000 2.083 99 L HA -0.193 4.146 4.340 -0.001 0.000 0.209 99 L C 2.106 178.970 176.870 -0.010 0.000 1.083 99 L CA 2.354 57.187 54.840 -0.012 0.000 0.752 99 L CB -0.669 41.374 42.059 -0.026 0.000 0.899 99 L HN 0.478 nan 8.230 nan 0.000 0.433 100 S N -0.891 114.799 115.700 -0.017 0.000 2.365 100 S HA -0.202 4.268 4.470 -0.001 0.000 0.225 100 S C 1.856 176.447 174.600 -0.014 0.000 1.039 100 S CA 1.602 59.781 58.200 -0.036 0.000 1.033 100 S CB -1.131 62.017 63.200 -0.087 0.000 0.887 100 S HN 0.267 nan 8.310 nan 0.000 0.447 101 V N 2.911 122.826 119.914 0.003 0.000 2.295 101 V HA -0.129 3.990 4.120 -0.001 0.000 0.246 101 V C 3.164 179.280 176.094 0.036 0.000 1.049 101 V CA 1.674 63.984 62.300 0.017 0.000 1.024 101 V CB -1.640 30.190 31.823 0.013 0.000 0.648 101 V HN 0.675 nan 8.190 nan 0.000 0.447 102 A N -0.047 122.790 122.820 0.028 0.000 1.892 102 A HA -0.237 4.082 4.320 -0.001 0.000 0.218 102 A C 2.201 179.821 177.584 0.060 0.000 1.188 102 A CA 2.282 54.348 52.037 0.049 0.000 0.631 102 A CB -0.630 18.383 19.000 0.022 0.000 0.822 102 A HN 0.514 nan 8.150 nan 0.000 0.447 103 I N -0.488 120.096 120.570 0.024 0.000 2.226 103 I HA -0.267 3.902 4.170 -0.001 0.000 0.245 103 I C 2.975 179.103 176.117 0.017 0.000 1.100 103 I CA 1.004 62.309 61.300 0.009 0.000 1.374 103 I CB -0.345 37.649 38.000 -0.009 0.000 1.057 103 I HN 0.372 nan 8.210 nan 0.000 0.413 104 A N -0.026 122.811 122.820 0.028 0.000 1.940 104 A HA -0.312 4.008 4.320 -0.001 0.000 0.219 104 A C 2.164 179.787 177.584 0.065 0.000 1.176 104 A CA 2.143 54.199 52.037 0.032 0.000 0.631 104 A CB -0.894 18.123 19.000 0.029 0.000 0.814 104 A HN 0.514 nan 8.150 nan 0.000 0.446 105 H N -0.223 118.839 119.070 -0.014 0.000 2.299 105 H HA -0.079 4.477 4.556 -0.001 0.000 0.302 105 H C 2.004 177.325 175.328 -0.013 0.000 1.078 105 H CA 1.947 57.988 56.048 -0.011 0.000 1.323 105 H CB -0.244 29.512 29.762 -0.009 0.000 1.381 105 H HN 0.612 nan 8.280 nan 0.000 0.498 106 E N -0.568 119.576 120.200 -0.094 0.000 2.153 106 E HA -0.140 4.210 4.350 -0.001 0.000 0.194 106 E C 1.838 178.363 176.600 -0.124 0.000 0.988 106 E CA 0.756 57.065 56.400 -0.151 0.000 0.811 106 E CB -0.079 29.588 29.700 -0.055 0.000 0.746 106 E HN 0.351 nan 8.360 nan 0.000 0.466 107 L N -0.451 120.727 121.223 -0.075 0.000 2.217 107 L HA 0.065 4.404 4.340 -0.001 0.000 0.211 107 L C 1.798 178.629 176.870 -0.066 0.000 1.107 107 L CA 2.043 56.850 54.840 -0.055 0.000 0.783 107 L CB -0.028 42.014 42.059 -0.028 0.000 0.919 107 L HN 0.440 nan 8.230 nan 0.000 0.442 108 G N -2.367 106.380 108.800 -0.089 0.000 2.231 108 G HA2 -0.185 3.775 3.960 -0.001 0.000 0.206 108 G HA3 -0.185 3.775 3.960 -0.001 0.000 0.206 108 G C 0.650 175.530 174.900 -0.034 0.000 0.996 108 G CA 0.017 45.071 45.100 -0.077 0.000 0.645 108 G HN 0.681 nan 8.290 nan 0.000 0.498 109 A N 1.123 123.933 122.820 -0.017 0.000 2.990 109 A HA 0.539 4.858 4.320 -0.001 0.000 0.282 109 A C 0.964 178.566 177.584 0.030 0.000 1.688 109 A CA 0.628 52.666 52.037 0.002 0.000 1.391 109 A CB -0.210 18.791 19.000 0.001 0.000 1.112 109 A HN 0.287 nan 8.150 nan 0.000 0.588 110 D N 0.855 121.278 120.400 0.038 0.000 2.340 110 D HA -0.051 4.589 4.640 -0.001 0.000 0.220 110 D C 0.613 176.939 176.300 0.044 0.000 1.039 110 D CA 0.600 54.640 54.000 0.067 0.000 0.866 110 D CB 0.248 41.097 40.800 0.082 0.000 0.913 110 D HN 0.699 nan 8.370 nan 0.000 0.523 111 N N 0.245 118.962 118.700 0.029 0.000 2.336 111 N HA 0.122 4.862 4.740 -0.001 0.000 0.189 111 N C 0.247 175.773 175.510 0.026 0.000 1.113 111 N CA -0.193 52.871 53.050 0.025 0.000 0.858 111 N CB 0.741 39.238 38.487 0.018 0.000 0.970 111 N HN 0.010 nan 8.380 nan 0.000 0.471 112 A N -0.061 122.775 122.820 0.027 0.000 2.311 112 A HA 0.808 5.127 4.320 -0.001 0.000 0.334 112 A C 0.578 178.179 177.584 0.028 0.000 1.139 112 A CA -0.601 51.452 52.037 0.026 0.000 0.830 112 A CB 0.783 19.792 19.000 0.016 0.000 1.234 112 A HN 0.166 nan 8.150 nan 0.000 0.483 113 G N -1.240 107.580 108.800 0.032 0.000 2.671 113 G HA2 0.755 4.715 3.960 -0.001 0.000 0.275 113 G HA3 0.755 4.715 3.960 -0.001 0.000 0.275 113 G C 0.065 174.974 174.900 0.015 0.000 1.368 113 G CA -0.418 44.708 45.100 0.042 0.000 1.044 113 G HN 1.891 nan 8.290 nan 0.000 0.543 114 G N -2.197 106.625 108.800 0.037 0.000 2.316 114 G HA2 0.602 4.561 3.960 -0.001 0.000 0.296 114 G HA3 0.602 4.561 3.960 -0.001 0.000 0.296 114 G C -1.393 173.518 174.900 0.020 0.000 1.399 114 G CA -0.308 44.737 45.100 -0.092 0.000 0.833 114 G HN 1.393 nan 8.290 nan 0.000 0.565 115 F N -1.235 118.722 119.950 0.011 0.000 2.645 115 F HA 0.755 5.281 4.527 -0.001 0.000 0.310 115 F C -1.161 174.643 175.800 0.006 0.000 1.102 115 F CA -1.447 56.556 58.000 0.006 0.000 0.952 115 F CB 1.332 40.333 39.000 0.002 0.000 1.326 115 F HN 0.308 nan 8.300 nan 0.000 0.456 116 D N 2.041 122.567 120.400 0.210 0.000 2.302 116 D HA 0.446 5.086 4.640 -0.001 0.000 0.248 116 D C -0.924 175.495 176.300 0.198 0.000 1.094 116 D CA 0.113 54.184 54.000 0.119 0.000 0.897 116 D CB 2.005 42.843 40.800 0.064 0.000 1.200 116 D HN 0.707 nan 8.370 nan 0.000 0.429 117 L N 1.108 122.409 121.223 0.131 0.000 2.346 117 L HA 0.480 4.819 4.340 -0.001 0.000 0.276 117 L C -0.647 176.267 176.870 0.072 0.000 1.006 117 L CA -0.372 54.549 54.840 0.135 0.000 0.817 117 L CB 1.625 43.777 42.059 0.155 0.000 1.272 117 L HN 0.234 nan 8.230 nan 0.000 0.421 118 S N 3.467 119.194 115.700 0.046 0.000 2.745 118 S HA 0.761 5.230 4.470 -0.001 0.000 0.283 118 S C -0.338 174.270 174.600 0.013 0.000 1.170 118 S CA 0.018 58.232 58.200 0.023 0.000 1.119 118 S CB 1.207 64.410 63.200 0.006 0.000 1.035 118 S HN 0.761 nan 8.310 nan 0.000 0.483 119 A N 3.548 126.394 122.820 0.044 0.000 2.843 119 A HA 0.771 5.091 4.320 -0.001 0.000 0.248 119 A C 0.823 178.451 177.584 0.073 0.000 0.904 119 A CA 0.284 52.357 52.037 0.060 0.000 1.091 119 A CB -0.663 18.416 19.000 0.131 0.000 1.208 119 A HN 2.062 nan 8.150 nan 0.000 0.476 120 A N -1.051 121.786 122.820 0.029 0.000 5.684 120 A HA -0.350 3.969 4.320 -0.001 0.000 0.306 120 A C 1.713 179.289 177.584 -0.013 0.000 1.885 120 A CA 1.295 53.335 52.037 0.005 0.000 0.721 120 A CB -1.899 17.104 19.000 0.005 0.000 1.295 120 A HN 1.455 nan 8.150 nan 0.000 0.386 121 C N -0.131 119.118 119.300 -0.085 0.000 2.430 121 C HA 0.261 4.721 4.460 -0.001 0.000 0.288 121 C C 2.839 177.730 174.990 -0.165 0.000 1.448 121 C CA 1.230 60.088 59.018 -0.267 0.000 1.784 121 C CB -1.939 25.378 27.740 -0.705 0.000 1.776 121 C HN 1.287 nan 8.230 nan 0.000 0.547 122 A N 0.504 123.327 122.820 0.005 0.000 2.251 122 A HA 0.364 4.683 4.320 -0.001 0.000 0.209 122 A C 2.210 179.870 177.584 0.127 0.000 1.187 122 A CA 0.989 53.062 52.037 0.061 0.000 0.823 122 A CB -0.605 18.462 19.000 0.111 0.000 0.846 122 A HN 0.498 nan 8.150 nan 0.000 0.486 123 G N -0.104 108.795 108.800 0.166 0.000 2.476 123 G HA2 -0.312 3.648 3.960 -0.001 0.000 0.218 123 G HA3 -0.312 3.648 3.960 -0.001 0.000 0.218 123 G C 1.360 176.389 174.900 0.215 0.000 1.164 123 G CA 1.383 46.609 45.100 0.210 0.000 0.768 123 G HN 0.491 nan 8.290 nan 0.000 0.560 124 F N 1.198 121.173 119.950 0.042 0.000 2.134 124 F HA -0.099 4.427 4.527 -0.001 0.000 0.299 124 F C 2.740 178.562 175.800 0.037 0.000 1.097 124 F CA 1.109 59.131 58.000 0.037 0.000 1.264 124 F CB -0.523 38.491 39.000 0.023 0.000 1.001 124 F HN 0.218 nan 8.300 nan 0.000 0.479 125 C N -0.197 119.104 119.300 0.002 0.000 2.440 125 C HA -0.162 4.298 4.460 -0.001 0.000 0.278 125 C C 2.783 177.688 174.990 -0.142 0.000 1.295 125 C CA 0.906 59.851 59.018 -0.123 0.000 1.738 125 C CB -1.497 26.215 27.740 -0.048 0.000 1.987 125 C HN 0.487 nan 8.230 nan 0.000 0.492 126 H N 0.865 119.934 119.070 -0.001 0.000 2.353 126 H HA -0.068 4.488 4.556 -0.001 0.000 0.300 126 H C 2.467 177.777 175.328 -0.030 0.000 1.090 126 H CA 1.875 57.925 56.048 0.002 0.000 1.327 126 H CB -0.630 29.149 29.762 0.029 0.000 1.383 126 H HN 0.504 nan 8.280 nan 0.000 0.508 127 A N 1.037 123.889 122.820 0.054 0.000 1.933 127 A HA -0.126 4.193 4.320 -0.001 0.000 0.218 127 A C 2.527 180.035 177.584 -0.126 0.000 1.175 127 A CA 1.168 53.193 52.037 -0.021 0.000 0.628 127 A CB -0.724 18.256 19.000 -0.035 0.000 0.814 127 A HN 0.270 nan 8.150 nan 0.000 0.444 128 L N 0.761 121.809 121.223 -0.291 0.000 2.046 128 L HA -0.143 4.196 4.340 -0.001 0.000 0.208 128 L C 2.824 179.621 176.870 -0.120 0.000 1.077 128 L CA 2.622 57.283 54.840 -0.298 0.000 0.747 128 L CB -0.519 41.268 42.059 -0.453 0.000 0.896 128 L HN 0.525 nan 8.230 nan 0.000 0.432 129 S N -1.185 114.477 115.700 -0.063 0.000 2.402 129 S HA -0.137 4.333 4.470 -0.001 0.000 0.229 129 S C 2.068 176.682 174.600 0.023 0.000 1.021 129 S CA 1.241 59.439 58.200 -0.004 0.000 0.974 129 S CB -0.886 62.331 63.200 0.029 0.000 0.800 129 S HN 0.466 nan 8.310 nan 0.000 0.484 130 I N 2.309 122.904 120.570 0.042 0.000 2.226 130 I HA -0.148 4.021 4.170 -0.001 0.000 0.245 130 I C 3.082 179.229 176.117 0.049 0.000 1.100 130 I CA 1.210 62.556 61.300 0.076 0.000 1.374 130 I CB -0.632 37.453 38.000 0.142 0.000 1.057 130 I HN 0.435 nan 8.210 nan 0.000 0.413 131 A N 0.659 123.483 122.820 0.008 0.000 1.877 131 A HA -0.160 4.159 4.320 -0.001 0.000 0.216 131 A C 2.544 180.125 177.584 -0.005 0.000 1.186 131 A CA 1.860 53.893 52.037 -0.008 0.000 0.620 131 A CB -0.920 18.055 19.000 -0.040 0.000 0.822 131 A HN 0.423 nan 8.150 nan 0.000 0.443 132 A N 0.172 122.988 122.820 -0.008 0.000 1.865 132 A HA -0.210 4.109 4.320 -0.001 0.000 0.217 132 A C 1.797 179.390 177.584 0.016 0.000 1.191 132 A CA 2.031 54.071 52.037 0.005 0.000 0.623 132 A CB -0.728 18.278 19.000 0.010 0.000 0.826 132 A HN 0.459 nan 8.150 nan 0.000 0.444 133 D N 0.061 120.474 120.400 0.022 0.000 2.104 133 D HA -0.078 4.562 4.640 -0.001 0.000 0.194 133 D C 2.270 178.580 176.300 0.017 0.000 0.994 133 D CA 1.674 55.688 54.000 0.023 0.000 0.830 133 D CB -0.589 40.230 40.800 0.031 0.000 0.959 133 D HN 0.417 nan 8.370 nan 0.000 0.452 134 A N 0.595 123.430 122.820 0.025 0.000 1.883 134 A HA -0.184 4.135 4.320 -0.001 0.000 0.217 134 A C 2.556 180.141 177.584 0.002 0.000 1.186 134 A CA 1.698 53.749 52.037 0.024 0.000 0.624 134 A CB -0.876 18.148 19.000 0.041 0.000 0.822 134 A HN 0.164 nan 8.150 nan 0.000 0.444 135 V N 0.049 119.958 119.914 -0.009 0.000 2.307 135 V HA -0.257 3.863 4.120 -0.001 0.000 0.245 135 V C 2.350 178.422 176.094 -0.036 0.000 1.045 135 V CA 2.263 64.544 62.300 -0.032 0.000 1.024 135 V CB -0.901 30.892 31.823 -0.050 0.000 0.651 135 V HN 0.652 nan 8.190 nan 0.000 0.449 136 E N 0.664 120.850 120.200 -0.024 0.000 2.204 136 E HA -0.164 4.186 4.350 -0.001 0.000 0.194 136 E C 2.264 178.826 176.600 -0.064 0.000 0.989 136 E CA 1.371 57.744 56.400 -0.045 0.000 0.824 136 E CB -0.203 29.491 29.700 -0.009 0.000 0.756 136 E HN 0.741 nan 8.360 nan 0.000 0.477 137 S N -0.776 114.902 115.700 -0.037 0.000 2.481 137 S HA 0.034 4.504 4.470 -0.001 0.000 0.231 137 S C 1.754 176.331 174.600 -0.039 0.000 0.996 137 S CA 0.774 58.954 58.200 -0.034 0.000 0.942 137 S CB 0.219 63.410 63.200 -0.014 0.000 0.768 137 S HN 0.396 nan 8.310 nan 0.000 0.520 138 G N 0.195 108.971 108.800 -0.040 0.000 2.234 138 G HA2 -0.204 3.755 3.960 -0.001 0.000 0.235 138 G HA3 -0.204 3.755 3.960 -0.001 0.000 0.235 138 G C 0.997 175.886 174.900 -0.019 0.000 0.997 138 G CA 0.062 45.140 45.100 -0.037 0.000 0.623 138 G HN 1.079 nan 8.290 nan 0.000 0.514 139 G N -0.257 108.537 108.800 -0.010 0.000 2.572 139 G HA2 0.401 4.361 3.960 -0.001 0.000 0.216 139 G HA3 0.401 4.361 3.960 -0.001 0.000 0.216 139 G C 0.579 175.485 174.900 0.011 0.000 1.133 139 G CA 1.680 46.782 45.100 0.003 0.000 0.791 139 G HN 1.071 nan 8.290 nan 0.000 0.538 140 S N -1.907 113.796 115.700 0.006 0.000 2.569 140 S HA 0.556 5.026 4.470 -0.001 0.000 0.280 140 S C 0.491 175.088 174.600 -0.006 0.000 1.111 140 S CA -0.791 57.418 58.200 0.015 0.000 0.887 140 S CB 2.890 66.103 63.200 0.022 0.000 1.095 140 S HN 0.200 nan 8.310 nan 0.000 0.476 141 R N -0.005 120.502 120.500 0.012 0.000 2.164 141 R HA 0.248 4.588 4.340 -0.001 0.000 0.198 141 R C -0.572 175.588 176.300 -0.233 0.000 1.028 141 R CA 0.621 56.688 56.100 -0.055 0.000 1.083 141 R CB 0.229 30.570 30.300 0.067 0.000 1.026 141 R HN 0.717 nan 8.270 nan 0.000 0.514 142 H N -0.891 118.181 119.070 0.003 0.000 2.667 142 H HA 0.417 4.972 4.556 -0.001 0.000 0.353 142 H C -1.476 173.851 175.328 -0.002 0.000 1.072 142 H CA -0.569 55.480 56.048 0.001 0.000 1.214 142 H CB 2.411 32.173 29.762 -0.000 0.000 1.600 142 H HN -0.171 nan 8.280 nan 0.000 0.527 143 V N 3.835 123.797 119.914 0.080 0.000 2.656 143 V HA 0.262 4.382 4.120 -0.001 0.000 0.307 143 V C -0.641 175.473 176.094 0.035 0.000 1.051 143 V CA -0.833 61.489 62.300 0.036 0.000 0.893 143 V CB 2.407 34.231 31.823 0.002 0.000 0.999 143 V HN 0.576 nan 8.190 nan 0.000 0.426 144 L N 5.102 126.333 121.223 0.013 0.000 2.296 144 L HA 0.690 5.029 4.340 -0.001 0.000 0.286 144 L C -1.125 175.749 176.870 0.006 0.000 1.023 144 L CA -0.388 54.465 54.840 0.023 0.000 0.812 144 L CB 1.791 43.861 42.059 0.019 0.000 1.223 144 L HN 0.465 nan 8.230 nan 0.000 0.421 145 V N 5.669 125.613 119.914 0.050 0.000 2.459 145 V HA 0.505 4.624 4.120 -0.001 0.000 0.295 145 V C -0.255 175.947 176.094 0.180 0.000 1.029 145 V CA -0.543 61.800 62.300 0.070 0.000 0.874 145 V CB 2.124 33.957 31.823 0.017 0.000 0.985 145 V HN 0.521 nan 8.190 nan 0.000 0.438 146 V N 3.481 123.479 119.914 0.140 0.000 2.638 146 V HA 0.823 4.943 4.120 -0.001 0.000 0.306 146 V C 0.039 176.219 176.094 0.143 0.000 1.052 146 V CA -0.663 61.716 62.300 0.133 0.000 0.885 146 V CB 1.866 33.720 31.823 0.053 0.000 0.999 146 V HN 0.962 nan 8.190 nan 0.000 0.424 147 A N 2.734 125.625 122.820 0.119 0.000 2.291 147 A HA 0.825 5.144 4.320 -0.001 0.000 0.311 147 A C -0.199 177.393 177.584 0.013 0.000 1.224 147 A CA -0.489 51.597 52.037 0.081 0.000 0.821 147 A CB 1.398 20.432 19.000 0.057 0.000 1.172 147 A HN 0.812 nan 8.150 nan 0.000 0.494 148 T N 2.229 116.792 114.554 0.014 0.000 2.921 148 T HA 0.609 4.959 4.350 -0.001 0.000 0.297 148 T C -1.398 173.300 174.700 -0.004 0.000 1.013 148 T CA -0.415 61.688 62.100 0.005 0.000 0.990 148 T CB 0.854 69.720 68.868 -0.003 0.000 1.023 148 T HN 0.660 nan 8.240 nan 0.000 0.447 149 E N 3.327 123.532 120.200 0.009 0.000 2.366 149 E HA 0.367 4.716 4.350 -0.001 0.000 0.278 149 E C -0.899 175.714 176.600 0.022 0.000 0.923 149 E CA -0.851 55.550 56.400 0.002 0.000 0.761 149 E CB 2.369 32.079 29.700 0.016 0.000 1.231 149 E HN 0.570 nan 8.360 nan 0.000 0.443 150 R N 1.921 122.422 120.500 0.002 0.000 2.587 150 R HA 0.288 4.627 4.340 -0.001 0.000 0.283 150 R C 1.028 177.342 176.300 0.024 0.000 1.472 150 R CA -0.386 55.735 56.100 0.036 0.000 1.578 150 R CB 0.493 30.820 30.300 0.046 0.000 1.130 150 R HN 0.306 nan 8.270 nan 0.000 0.602 151 M N 0.010 119.632 119.600 0.036 0.000 2.279 151 M HA -0.131 4.349 4.480 -0.001 0.000 0.264 151 M C 1.867 178.147 176.300 -0.033 0.000 1.062 151 M CA 1.671 56.952 55.300 -0.033 0.000 1.099 151 M CB -0.627 32.014 32.600 0.069 0.000 1.394 151 M HN 0.309 nan 8.290 nan 0.000 0.426 152 T N 0.607 115.198 114.554 0.061 0.000 2.849 152 T HA -0.142 4.208 4.350 -0.001 0.000 0.270 152 T C 1.049 175.782 174.700 0.054 0.000 1.066 152 T CA 1.275 63.417 62.100 0.070 0.000 1.130 152 T CB -0.152 68.775 68.868 0.099 0.000 0.864 152 T HN 0.280 nan 8.240 nan 0.000 0.481 153 D N 0.414 120.870 120.400 0.094 0.000 2.347 153 D HA -0.001 4.639 4.640 -0.001 0.000 0.215 153 D C 1.551 177.979 176.300 0.212 0.000 0.976 153 D CA 0.574 54.693 54.000 0.198 0.000 0.884 153 D CB 0.233 41.272 40.800 0.398 0.000 0.915 153 D HN 0.493 nan 8.370 nan 0.000 0.526 154 V N -2.329 117.626 119.914 0.068 0.000 3.252 154 V HA 0.399 4.518 4.120 -0.001 0.000 0.320 154 V C 0.216 176.243 176.094 -0.113 0.000 1.459 154 V CA -0.517 61.788 62.300 0.008 0.000 1.095 154 V CB 0.039 31.849 31.823 -0.022 0.000 0.997 154 V HN -0.237 nan 8.190 nan 0.000 0.469 155 I N 0.676 121.183 120.570 -0.105 0.000 2.693 155 I HA 0.525 4.694 4.170 -0.001 0.000 0.303 155 I C 1.263 177.354 176.117 -0.043 0.000 1.025 155 I CA -0.100 61.137 61.300 -0.104 0.000 1.086 155 I CB 2.089 40.015 38.000 -0.124 0.000 1.268 155 I HN -0.043 nan 8.210 nan 0.000 0.440 156 D N 2.580 122.964 120.400 -0.028 0.000 2.103 156 D HA -0.089 4.551 4.640 -0.001 0.000 0.199 156 D C 1.492 177.782 176.300 -0.018 0.000 0.978 156 D CA 1.527 55.514 54.000 -0.023 0.000 0.829 156 D CB 0.360 41.155 40.800 -0.009 0.000 0.981 156 D HN 0.386 nan 8.370 nan 0.000 0.464 157 L N -1.981 119.267 121.223 0.042 0.000 2.614 157 L HA -0.222 4.118 4.340 -0.001 0.000 0.457 157 L C 1.333 178.287 176.870 0.139 0.000 0.720 157 L CA 1.408 56.294 54.840 0.077 0.000 2.903 157 L CB -1.707 40.276 42.059 -0.127 0.000 0.873 157 L HN 0.143 nan 8.230 nan 0.000 0.686 158 A N -1.584 121.283 122.820 0.077 0.000 2.167 158 A HA 0.266 4.586 4.320 -0.001 0.000 0.208 158 A C 0.679 178.323 177.584 0.099 0.000 1.198 158 A CA 0.653 52.746 52.037 0.093 0.000 0.863 158 A CB -0.051 18.966 19.000 0.029 0.000 0.904 158 A HN 0.393 nan 8.150 nan 0.000 0.484 159 D N 0.228 120.677 120.400 0.082 0.000 2.401 159 D HA 0.134 4.774 4.640 -0.001 0.000 0.254 159 D C 1.124 177.495 176.300 0.118 0.000 1.192 159 D CA 0.121 54.166 54.000 0.075 0.000 0.885 159 D CB 0.455 41.284 40.800 0.048 0.000 1.147 159 D HN 0.178 nan 8.370 nan 0.000 0.478 160 R N 1.807 122.370 120.500 0.104 0.000 2.241 160 R HA -0.112 4.227 4.340 -0.001 0.000 0.224 160 R C 1.898 178.332 176.300 0.223 0.000 1.101 160 R CA 1.085 57.268 56.100 0.138 0.000 0.995 160 R CB 0.051 30.368 30.300 0.029 0.000 0.870 160 R HN 0.523 nan 8.270 nan 0.000 0.463 161 S N 0.093 115.880 115.700 0.144 0.000 2.425 161 S HA -0.059 4.411 4.470 -0.001 0.000 0.225 161 S C 1.377 176.002 174.600 0.042 0.000 1.024 161 S CA 0.622 58.911 58.200 0.149 0.000 0.951 161 S CB 0.226 63.483 63.200 0.096 0.000 0.796 161 S HN 0.288 nan 8.310 nan 0.000 0.498 162 L N -0.006 121.160 121.223 -0.095 0.000 3.664 162 L HA 0.550 4.889 4.340 -0.001 0.000 0.341 162 L C 1.445 178.174 176.870 -0.235 0.000 1.247 162 L CA 0.453 55.130 54.840 -0.271 0.000 1.133 162 L CB -0.340 41.786 42.059 0.112 0.000 1.498 162 L HN 0.215 nan 8.230 nan 0.000 0.628 163 S N 0.919 116.571 115.700 -0.081 0.000 2.474 163 S HA -0.062 4.407 4.470 -0.001 0.000 0.235 163 S C 1.351 176.066 174.600 0.192 0.000 0.997 163 S CA 0.994 59.285 58.200 0.152 0.000 0.949 163 S CB -0.923 62.438 63.200 0.267 0.000 0.766 163 S HN 0.589 nan 8.310 nan 0.000 0.517 164 F N -0.844 119.232 119.950 0.210 0.000 2.639 164 F HA 0.636 5.162 4.527 -0.001 0.000 0.300 164 F C 0.990 176.823 175.800 0.055 0.000 1.109 164 F CA -0.942 57.141 58.000 0.138 0.000 1.335 164 F CB -0.003 39.088 39.000 0.153 0.000 1.014 164 F HN 0.169 nan 8.300 nan 0.000 0.537 165 L N -0.555 120.487 121.223 -0.302 0.000 2.547 165 L HA 0.499 4.839 4.340 -0.001 0.000 0.218 165 L C -0.186 176.313 176.870 -0.619 0.000 1.048 165 L CA 0.459 54.999 54.840 -0.500 0.000 0.859 165 L CB 0.086 41.641 42.059 -0.841 0.000 1.128 165 L HN -0.009 nan 8.230 nan 0.000 0.483 166 F N -0.567 119.372 119.950 -0.017 0.000 2.399 166 F HA 0.658 5.185 4.527 -0.001 0.000 0.328 166 F C 0.938 176.768 175.800 0.049 0.000 1.084 166 F CA -0.220 57.789 58.000 0.016 0.000 1.053 166 F CB 1.069 40.077 39.000 0.014 0.000 1.209 166 F HN -0.061 nan 8.300 nan 0.000 0.502 167 G N 0.169 109.091 108.800 0.203 0.000 2.798 167 G HA2 0.586 4.545 3.960 -0.001 0.000 0.286 167 G HA3 0.586 4.545 3.960 -0.001 0.000 0.286 167 G C -1.917 173.071 174.900 0.146 0.000 1.389 167 G CA -0.765 44.423 45.100 0.147 0.000 0.894 167 G HN 0.438 nan 8.290 nan 0.000 0.488 168 D N -1.123 119.344 120.400 0.111 0.000 2.423 168 D HA 0.758 5.398 4.640 -0.001 0.000 0.235 168 D C 0.321 176.670 176.300 0.081 0.000 1.011 168 D CA 0.324 54.383 54.000 0.099 0.000 0.963 168 D CB 2.072 42.934 40.800 0.104 0.000 1.349 168 D HN 1.039 nan 8.370 nan 0.000 0.508 169 G N -1.205 107.647 108.800 0.087 0.000 2.352 169 G HA2 0.574 4.533 3.960 -0.001 0.000 0.302 169 G HA3 0.574 4.533 3.960 -0.001 0.000 0.302 169 G C -1.987 172.960 174.900 0.079 0.000 1.370 169 G CA -0.169 44.989 45.100 0.097 0.000 0.918 169 G HN 0.661 nan 8.290 nan 0.000 0.610 170 A N -1.272 121.604 122.820 0.092 0.000 2.556 170 A HA 1.088 5.407 4.320 -0.001 0.000 0.294 170 A C 0.040 177.624 177.584 0.000 0.000 1.091 170 A CA 0.163 52.225 52.037 0.043 0.000 0.704 170 A CB 1.898 20.940 19.000 0.069 0.000 1.300 170 A HN 2.449 nan 8.150 nan 0.000 0.406 171 G N -0.972 107.786 108.800 -0.070 0.000 2.696 171 G HA2 0.846 4.805 3.960 -0.001 0.000 0.295 171 G HA3 0.846 4.805 3.960 -0.001 0.000 0.295 171 G C -0.793 174.043 174.900 -0.106 0.000 1.398 171 G CA 0.198 45.221 45.100 -0.129 0.000 0.920 171 G HN 1.885 nan 8.290 nan 0.000 0.492 172 A N -0.441 122.364 122.820 -0.024 0.000 2.569 172 A HA 1.073 5.392 4.320 -0.001 0.000 0.290 172 A C -0.618 177.074 177.584 0.181 0.000 1.136 172 A CA -0.195 51.905 52.037 0.104 0.000 0.710 172 A CB 1.745 20.799 19.000 0.089 0.000 1.303 172 A HN 2.444 nan 8.150 nan 0.000 0.413 173 A N -0.206 122.767 122.820 0.255 0.000 2.547 173 A HA 0.653 4.973 4.320 -0.001 0.000 0.297 173 A C -1.474 176.194 177.584 0.139 0.000 1.056 173 A CA -0.365 51.809 52.037 0.228 0.000 0.688 173 A CB 1.268 20.474 19.000 0.344 0.000 1.282 173 A HN 1.470 nan 8.150 nan 0.000 0.400 174 V N 2.198 122.172 119.914 0.100 0.000 2.398 174 V HA 0.642 4.762 4.120 -0.001 0.000 0.286 174 V C 0.064 176.190 176.094 0.054 0.000 1.026 174 V CA -0.403 61.942 62.300 0.075 0.000 0.868 174 V CB 1.352 33.219 31.823 0.072 0.000 0.982 174 V HN 1.355 nan 8.190 nan 0.000 0.443 175 V N 3.341 123.278 119.914 0.039 0.000 2.680 175 V HA 1.095 5.214 4.120 -0.001 0.000 0.309 175 V C 0.004 176.072 176.094 -0.044 0.000 1.052 175 V CA 0.334 62.636 62.300 0.003 0.000 0.908 175 V CB 1.526 33.342 31.823 -0.012 0.000 1.001 175 V HN 0.981 nan 8.190 nan 0.000 0.431 176 G N 4.011 112.757 108.800 -0.091 0.000 2.921 176 G HA2 0.769 4.729 3.960 -0.001 0.000 0.291 176 G HA3 0.769 4.729 3.960 -0.001 0.000 0.291 176 G C -3.400 171.397 174.900 -0.171 0.000 1.370 176 G CA -1.571 43.369 45.100 -0.267 0.000 0.847 176 G HN 0.666 nan 8.290 nan 0.000 0.532 177 P HA 0.336 nan 4.420 nan 0.000 0.269 177 P C -0.419 176.873 177.300 -0.013 0.000 1.209 177 P CA 0.025 63.079 63.100 -0.078 0.000 0.776 177 P CB 1.486 33.139 31.700 -0.077 0.000 0.876 178 S N 0.807 116.536 115.700 0.049 0.000 2.569 178 S HA 0.346 4.816 4.470 -0.001 0.000 0.280 178 S C 0.270 174.950 174.600 0.133 0.000 1.111 178 S CA -0.617 57.624 58.200 0.068 0.000 0.887 178 S CB 0.997 64.232 63.200 0.059 0.000 1.095 178 S HN 0.185 nan 8.310 nan 0.000 0.476 179 D N 0.906 121.364 120.400 0.097 0.000 2.277 179 D HA 0.102 4.741 4.640 -0.001 0.000 0.208 179 D C 0.875 177.263 176.300 0.146 0.000 0.962 179 D CA 1.365 55.444 54.000 0.131 0.000 0.865 179 D CB 0.085 40.924 40.800 0.065 0.000 0.939 179 D HN 0.505 nan 8.370 nan 0.000 0.510 180 V N -2.864 117.028 119.914 -0.036 0.000 3.040 180 V HA 0.539 4.659 4.120 -0.001 0.000 0.312 180 V C -2.833 172.920 176.094 -0.569 0.000 1.115 180 V CA -2.523 59.534 62.300 -0.405 0.000 0.998 180 V CB 2.228 33.889 31.823 -0.270 0.000 1.042 180 V HN -0.257 nan 8.190 nan 0.000 0.433 181 P HA 0.129 nan 4.420 nan 0.000 0.258 181 P C 0.571 177.742 177.300 -0.214 0.000 1.187 181 P CA 0.770 63.530 63.100 -0.566 0.000 0.767 181 P CB 0.856 32.226 31.700 -0.550 0.000 0.770 182 G N 3.181 111.939 108.800 -0.070 0.000 3.159 182 G HA2 0.276 4.236 3.960 -0.001 0.000 0.232 182 G HA3 0.276 4.236 3.960 -0.001 0.000 0.232 182 G C 0.335 175.233 174.900 -0.005 0.000 1.116 182 G CA -0.108 44.972 45.100 -0.033 0.000 0.767 182 G HN 0.464 nan 8.290 nan 0.000 0.547 183 I N 1.252 121.828 120.570 0.010 0.000 2.500 183 I HA 0.387 4.556 4.170 -0.001 0.000 0.286 183 I C 0.727 176.859 176.117 0.025 0.000 1.063 183 I CA -1.077 60.234 61.300 0.019 0.000 1.062 183 I CB 1.960 39.972 38.000 0.020 0.000 1.223 183 I HN 0.024 nan 8.210 nan 0.000 0.435 184 G N 5.969 114.782 108.800 0.021 0.000 2.684 184 G HA2 0.401 4.361 3.960 -0.001 0.000 0.255 184 G HA3 0.401 4.361 3.960 -0.001 0.000 0.255 184 G C -2.670 172.251 174.900 0.036 0.000 1.219 184 G CA -0.864 44.251 45.100 0.026 0.000 0.901 184 G HN 0.293 nan 8.290 nan 0.000 0.548 185 P HA 0.176 nan 4.420 nan 0.000 0.269 185 P C -0.009 177.320 177.300 0.047 0.000 1.209 185 P CA -0.448 62.679 63.100 0.045 0.000 0.776 185 P CB 1.135 32.863 31.700 0.046 0.000 0.876 186 V N 4.103 124.047 119.914 0.050 0.000 2.732 186 V HA 0.371 4.491 4.120 -0.001 0.000 0.297 186 V C -0.198 175.942 176.094 0.077 0.000 1.060 186 V CA -0.288 62.044 62.300 0.055 0.000 1.038 186 V CB 1.266 33.117 31.823 0.047 0.000 1.003 186 V HN 0.395 nan 8.190 nan 0.000 0.481 187 V N 5.411 125.388 119.914 0.106 0.000 2.769 187 V HA 0.916 5.035 4.120 -0.001 0.000 0.312 187 V C -0.627 175.587 176.094 0.201 0.000 1.061 187 V CA -0.809 61.588 62.300 0.162 0.000 0.931 187 V CB 1.735 33.672 31.823 0.189 0.000 1.010 187 V HN 1.135 nan 8.190 nan 0.000 0.433 188 R N 2.351 122.936 120.500 0.143 0.000 2.664 188 R HA 0.905 5.244 4.340 -0.001 0.000 0.266 188 R C -0.441 175.613 176.300 -0.409 0.000 1.046 188 R CA -0.407 55.608 56.100 -0.142 0.000 0.885 188 R CB 1.711 32.014 30.300 0.005 0.000 1.254 188 R HN 1.529 nan 8.270 nan 0.000 0.465 189 G N 1.160 109.320 108.800 -1.066 0.000 2.550 189 G HA2 0.614 4.574 3.960 -0.001 0.000 0.293 189 G HA3 0.614 4.574 3.960 -0.001 0.000 0.293 189 G C -1.297 173.344 174.900 -0.432 0.000 1.402 189 G CA -0.726 44.017 45.100 -0.596 0.000 0.784 189 G HN 0.856 nan 8.290 nan 0.000 0.482 190 I N -3.066 117.462 120.570 -0.071 0.000 3.191 190 I HA 0.872 5.041 4.170 -0.001 0.000 0.313 190 I C -2.015 174.171 176.117 0.115 0.000 1.193 190 I CA -1.033 60.279 61.300 0.019 0.000 0.968 190 I CB 2.978 40.961 38.000 -0.028 0.000 1.262 190 I HN 0.389 nan 8.210 nan 0.000 0.456 191 D N 1.860 122.268 120.400 0.014 0.000 2.364 191 D HA 0.331 4.971 4.640 -0.001 0.000 0.251 191 D C 0.822 177.065 176.300 -0.096 0.000 1.282 191 D CA -0.187 53.812 54.000 -0.002 0.000 0.927 191 D CB 1.466 42.268 40.800 0.005 0.000 1.267 191 D HN 0.853 nan 8.370 nan 0.000 0.531 192 G N 1.297 110.071 108.800 -0.045 0.000 2.462 192 G HA2 -0.264 3.696 3.960 -0.001 0.000 0.220 192 G HA3 -0.264 3.696 3.960 -0.001 0.000 0.220 192 G C 1.407 176.280 174.900 -0.045 0.000 1.121 192 G CA 1.515 46.585 45.100 -0.050 0.000 0.758 192 G HN 0.526 nan 8.290 nan 0.000 0.559 193 T N -1.926 112.612 114.554 -0.027 0.000 3.098 193 T HA 0.150 4.499 4.350 -0.001 0.000 0.266 193 T C 1.989 176.672 174.700 -0.029 0.000 1.145 193 T CA 1.211 63.303 62.100 -0.014 0.000 1.092 193 T CB 0.021 68.896 68.868 0.012 0.000 0.908 193 T HN 0.181 nan 8.240 nan 0.000 0.526 194 G N 0.464 109.218 108.800 -0.077 0.000 3.371 194 G HA2 0.290 4.250 3.960 -0.001 0.000 0.248 194 G HA3 0.290 4.250 3.960 -0.001 0.000 0.248 194 G C 1.093 175.946 174.900 -0.078 0.000 1.161 194 G CA -0.301 44.739 45.100 -0.100 0.000 0.796 194 G HN 0.500 nan 8.290 nan 0.000 0.539 195 L N 0.502 121.693 121.223 -0.053 0.000 2.079 195 L HA -0.013 4.327 4.340 -0.001 0.000 0.210 195 L C 2.451 179.344 176.870 0.039 0.000 1.081 195 L CA 1.670 56.495 54.840 -0.024 0.000 0.752 195 L CB -0.237 41.800 42.059 -0.037 0.000 0.896 195 L HN 0.304 nan 8.230 nan 0.000 0.433 196 G N -1.516 107.303 108.800 0.032 0.000 2.848 196 G HA2 -0.157 3.802 3.960 -0.001 0.000 0.208 196 G HA3 -0.157 3.802 3.960 -0.001 0.000 0.208 196 G C 1.461 176.488 174.900 0.211 0.000 1.152 196 G CA 0.639 45.797 45.100 0.097 0.000 0.789 196 G HN 0.577 nan 8.290 nan 0.000 0.531 197 S N -1.034 114.742 115.700 0.126 0.000 2.548 197 S HA 0.403 4.872 4.470 -0.001 0.000 0.215 197 S C 0.349 174.993 174.600 0.074 0.000 0.976 197 S CA -0.238 58.023 58.200 0.100 0.000 0.908 197 S CB 0.274 63.516 63.200 0.071 0.000 0.781 197 S HN 0.165 nan 8.310 nan 0.000 0.519 198 L N 1.923 123.192 121.223 0.077 0.000 2.753 198 L HA 0.456 4.796 4.340 -0.001 0.000 0.259 198 L C -1.241 175.639 176.870 0.016 0.000 0.958 198 L CA -0.467 54.368 54.840 -0.008 0.000 0.955 198 L CB 1.450 43.520 42.059 0.018 0.000 1.317 198 L HN 0.656 nan 8.230 nan 0.000 0.436 199 H N 2.272 121.329 119.070 -0.020 0.000 2.905 199 H HA 0.640 5.195 4.556 -0.001 0.000 0.280 199 H C -1.389 173.908 175.328 -0.051 0.000 1.445 199 H CA -1.144 54.882 56.048 -0.037 0.000 1.165 199 H CB 0.841 30.583 29.762 -0.033 0.000 1.857 199 H HN 0.154 nan 8.280 nan 0.000 0.567 200 M N 1.513 121.169 119.600 0.092 0.000 2.277 200 M HA 0.225 4.704 4.480 -0.001 0.000 0.350 200 M C 1.296 177.648 176.300 0.087 0.000 1.180 200 M CA -0.205 55.091 55.300 -0.006 0.000 1.103 200 M CB 1.140 33.710 32.600 -0.049 0.000 1.577 200 M HN 0.960 nan 8.290 nan 0.000 0.459 201 S N 1.097 116.777 115.700 -0.033 0.000 2.419 201 S HA -0.053 4.416 4.470 -0.001 0.000 0.235 201 S C 0.685 175.286 174.600 0.001 0.000 1.019 201 S CA 0.932 59.132 58.200 0.000 0.000 0.982 201 S CB -0.354 62.813 63.200 -0.054 0.000 0.789 201 S HN 0.859 nan 8.310 nan 0.000 0.490 202 S N -0.301 115.361 115.700 -0.062 0.000 2.615 202 S HA 0.579 5.048 4.470 -0.001 0.000 0.268 202 S C -0.739 173.766 174.600 -0.157 0.000 1.146 202 S CA -0.438 57.716 58.200 -0.076 0.000 0.818 202 S CB 0.954 64.117 63.200 -0.063 0.000 1.111 202 S HN 0.786 nan 8.310 nan 0.000 0.465 203 S N -0.391 115.246 115.700 -0.106 0.000 2.687 203 S HA 0.535 5.005 4.470 -0.001 0.000 0.283 203 S C 0.220 174.759 174.600 -0.102 0.000 1.170 203 S CA -0.845 57.286 58.200 -0.115 0.000 1.008 203 S CB 0.244 63.452 63.200 0.013 0.000 1.026 203 S HN 0.865 nan 8.310 nan 0.000 0.541 204 W N 0.344 121.715 121.300 0.118 0.000 2.421 204 W HA -0.024 4.636 4.660 -0.001 0.000 0.270 204 W C 1.760 178.382 176.519 0.172 0.000 1.233 204 W CA 0.725 58.163 57.345 0.154 0.000 1.226 204 W CB -0.273 29.276 29.460 0.149 0.000 1.121 204 W HN 0.727 nan 8.180 nan 0.000 0.579 205 D N -0.060 120.511 120.400 0.286 0.000 2.084 205 D HA -0.193 4.446 4.640 -0.001 0.000 0.194 205 D C 1.928 178.310 176.300 0.135 0.000 0.990 205 D CA 1.496 55.604 54.000 0.179 0.000 0.826 205 D CB -0.415 40.456 40.800 0.118 0.000 0.971 205 D HN 0.261 nan 8.370 nan 0.000 0.453 206 Q N -1.209 118.653 119.800 0.104 0.000 2.291 206 Q HA -0.134 4.205 4.340 -0.001 0.000 0.205 206 Q C 1.804 177.857 176.000 0.088 0.000 0.970 206 Q CA 0.593 56.435 55.803 0.066 0.000 0.876 206 Q CB -0.051 28.708 28.738 0.034 0.000 0.935 206 Q HN 0.477 nan 8.270 nan 0.000 0.455 207 Y N 0.176 120.494 120.300 0.031 0.000 2.184 207 Y HA -0.170 4.379 4.550 -0.001 0.000 0.290 207 Y C 1.985 177.939 175.900 0.090 0.000 1.129 207 Y CA 0.902 59.033 58.100 0.051 0.000 1.144 207 Y CB 0.080 38.606 38.460 0.110 0.000 0.995 207 Y HN -0.175 nan 8.280 nan 0.000 0.513 208 V N 0.839 120.818 119.914 0.109 0.000 3.026 208 V HA -0.204 3.916 4.120 -0.001 0.000 0.265 208 V C 1.743 177.804 176.094 -0.055 0.000 1.121 208 V CA 1.952 64.269 62.300 0.028 0.000 1.142 208 V CB -0.423 31.480 31.823 0.135 0.000 0.730 208 V HN 0.456 nan 8.190 nan 0.000 0.503 209 E N -0.707 119.459 120.200 -0.056 0.000 2.447 209 E HA 0.131 4.481 4.350 -0.001 0.000 0.204 209 E C -0.110 176.446 176.600 -0.073 0.000 0.977 209 E CA 0.259 56.632 56.400 -0.045 0.000 0.950 209 E CB 0.776 30.469 29.700 -0.011 0.000 0.975 209 E HN 0.573 nan 8.360 nan 0.000 0.496 210 D N 0.141 120.467 120.400 -0.122 0.000 2.400 210 D HA 0.144 4.783 4.640 -0.001 0.000 0.197 210 D C -2.957 173.244 176.300 -0.165 0.000 1.295 210 D CA -1.210 52.724 54.000 -0.110 0.000 0.878 210 D CB 1.609 42.374 40.800 -0.058 0.000 1.659 210 D HN -0.213 nan 8.370 nan 0.000 0.546 211 P HA 0.389 nan 4.420 nan 0.000 0.298 211 P C -0.392 176.874 177.300 -0.057 0.000 1.314 211 P CA -0.551 62.473 63.100 -0.127 0.000 0.854 211 P CB 1.869 33.482 31.700 -0.145 0.000 1.019 212 S N 0.955 116.641 115.700 -0.024 0.000 2.634 212 S HA 0.448 4.917 4.470 -0.001 0.000 0.261 212 S C 0.720 175.324 174.600 0.006 0.000 1.271 212 S CA 0.108 58.309 58.200 0.002 0.000 0.985 212 S CB 0.271 63.477 63.200 0.009 0.000 0.968 212 S HN 0.485 nan 8.310 nan 0.000 0.568 213 V N 0.141 120.079 119.914 0.040 0.000 3.910 213 V HA 0.186 4.305 4.120 -0.001 0.000 0.353 213 V C 0.373 176.520 176.094 0.089 0.000 1.930 213 V CA 1.312 63.643 62.300 0.053 0.000 1.509 213 V CB -1.426 30.428 31.823 0.052 0.000 0.949 213 V HN 1.694 nan 8.190 nan 0.000 0.345 214 G N 2.041 110.934 108.800 0.156 0.000 2.953 214 G HA2 -0.236 3.724 3.960 -0.001 0.000 0.421 214 G HA3 -0.236 3.724 3.960 -0.001 0.000 0.421 214 G C -0.282 174.681 174.900 0.105 0.000 1.531 214 G CA 0.377 45.572 45.100 0.160 0.000 0.971 214 G HN 1.756 nan 8.290 nan 0.000 0.558 215 R N 0.464 120.841 120.500 -0.204 0.000 2.585 215 R HA 0.392 4.732 4.340 -0.001 0.000 0.275 215 R C -2.331 173.668 176.300 -0.503 0.000 1.018 215 R CA -0.636 55.092 56.100 -0.620 0.000 1.072 215 R CB -0.125 29.935 30.300 -0.400 0.000 0.953 215 R HN 0.354 nan 8.270 nan 0.000 0.419 216 P HA -0.086 nan 4.420 nan 0.000 0.255 216 P C -1.052 176.066 177.300 -0.303 0.000 1.161 216 P CA 0.703 63.473 63.100 -0.549 0.000 0.768 216 P CB 0.516 31.755 31.700 -0.769 0.000 0.746 217 A N 4.019 126.719 122.820 -0.200 0.000 2.413 217 A HA 0.624 4.944 4.320 -0.001 0.000 0.307 217 A C -0.914 176.578 177.584 -0.153 0.000 1.087 217 A CA -0.884 51.064 52.037 -0.149 0.000 0.750 217 A CB 0.980 19.910 19.000 -0.116 0.000 1.296 217 A HN 0.493 nan 8.150 nan 0.000 0.423 218 L N 1.899 123.017 121.223 -0.175 0.000 2.349 218 L HA 0.623 4.963 4.340 -0.001 0.000 0.275 218 L C -0.295 176.466 176.870 -0.182 0.000 1.115 218 L CA 0.094 54.813 54.840 -0.202 0.000 0.820 218 L CB 1.349 43.239 42.059 -0.283 0.000 1.135 218 L HN 0.860 nan 8.230 nan 0.000 0.445 219 V N 7.374 127.134 119.914 -0.256 0.000 2.569 219 V HA 0.695 4.814 4.120 -0.001 0.000 0.301 219 V C -0.626 175.302 176.094 -0.276 0.000 1.044 219 V CA -0.362 61.786 62.300 -0.253 0.000 0.874 219 V CB 1.576 33.214 31.823 -0.309 0.000 1.002 219 V HN 1.051 nan 8.190 nan 0.000 0.424 220 M N 4.109 123.655 119.600 -0.090 0.000 2.704 220 M HA 0.719 5.198 4.480 -0.001 0.000 0.284 220 M C -1.541 174.791 176.300 0.052 0.000 1.275 220 M CA -0.489 54.802 55.300 -0.015 0.000 0.811 220 M CB 2.339 34.973 32.600 0.057 0.000 1.741 220 M HN 0.491 nan 8.290 nan 0.000 0.458 221 D N 0.836 121.291 120.400 0.091 0.000 2.505 221 D HA 0.329 4.968 4.640 -0.001 0.000 0.242 221 D C 1.181 177.574 176.300 0.156 0.000 1.136 221 D CA 0.422 54.491 54.000 0.115 0.000 0.954 221 D CB 0.635 41.501 40.800 0.110 0.000 1.002 221 D HN 0.872 nan 8.370 nan 0.000 0.512 222 G N 3.847 112.750 108.800 0.171 0.000 2.913 222 G HA2 -0.422 3.538 3.960 -0.001 0.000 0.269 222 G HA3 -0.422 3.538 3.960 -0.001 0.000 0.269 222 G C 1.567 176.610 174.900 0.238 0.000 1.091 222 G CA 0.989 46.219 45.100 0.217 0.000 0.753 222 G HN 0.446 nan 8.290 nan 0.000 0.776 223 K N 0.211 120.716 120.400 0.176 0.000 2.063 223 K HA -0.047 4.272 4.320 -0.001 0.000 0.208 223 K C 2.649 179.359 176.600 0.183 0.000 1.048 223 K CA 1.241 57.609 56.287 0.135 0.000 0.928 223 K CB -0.422 32.120 32.500 0.070 0.000 0.713 223 K HN 0.379 nan 8.250 nan 0.000 0.442 224 R N 0.550 121.157 120.500 0.178 0.000 2.081 224 R HA -0.084 4.256 4.340 -0.001 0.000 0.235 224 R C 2.417 178.892 176.300 0.292 0.000 1.131 224 R CA 1.162 57.380 56.100 0.198 0.000 0.960 224 R CB -0.359 30.033 30.300 0.152 0.000 0.856 224 R HN -0.044 nan 8.270 nan 0.000 0.436 225 V N 0.440 120.539 119.914 0.309 0.000 2.358 225 V HA -0.249 3.870 4.120 -0.001 0.000 0.246 225 V C 1.895 178.293 176.094 0.507 0.000 1.047 225 V CA 1.767 64.318 62.300 0.418 0.000 1.035 225 V CB -0.536 31.495 31.823 0.346 0.000 0.658 225 V HN 0.285 nan 8.190 nan 0.000 0.452 226 F N 0.776 120.871 119.950 0.241 0.000 2.102 226 F HA -0.242 4.284 4.527 -0.001 0.000 0.298 226 F C 2.747 178.620 175.800 0.123 0.000 1.105 226 F CA 2.008 60.112 58.000 0.173 0.000 1.239 226 F CB -0.030 39.043 39.000 0.121 0.000 0.991 226 F HN -0.060 nan 8.300 nan 0.000 0.474 227 R N -0.436 120.342 120.500 0.463 0.000 2.081 227 R HA -0.253 4.086 4.340 -0.001 0.000 0.235 227 R C 2.160 178.601 176.300 0.235 0.000 1.131 227 R CA 2.110 58.388 56.100 0.297 0.000 0.960 227 R CB -0.873 29.546 30.300 0.198 0.000 0.856 227 R HN 0.588 nan 8.270 nan 0.000 0.436 228 W N 0.834 122.216 121.300 0.135 0.000 2.358 228 W HA -0.135 4.525 4.660 -0.001 0.000 0.303 228 W C 1.904 178.448 176.519 0.043 0.000 1.208 228 W CA 1.784 59.186 57.345 0.094 0.000 1.274 228 W CB -0.508 29.020 29.460 0.114 0.000 1.138 228 W HN 0.158 nan 8.180 nan 0.000 0.515 229 A N 0.307 122.941 122.820 -0.309 0.000 1.883 229 A HA -0.202 4.117 4.320 -0.001 0.000 0.217 229 A C 2.053 179.232 177.584 -0.675 0.000 1.186 229 A CA 2.618 54.149 52.037 -0.843 0.000 0.624 229 A CB -1.282 17.446 19.000 -0.453 0.000 0.822 229 A HN 0.241 nan 8.150 nan 0.000 0.444 230 V N -0.283 119.436 119.914 -0.325 0.000 2.407 230 V HA -0.243 3.876 4.120 -0.001 0.000 0.248 230 V C 2.982 178.934 176.094 -0.238 0.000 1.055 230 V CA 1.990 64.160 62.300 -0.216 0.000 1.049 230 V CB -1.178 30.662 31.823 0.029 0.000 0.662 230 V HN 0.631 nan 8.190 nan 0.000 0.455 231 A N -0.293 122.389 122.820 -0.230 0.000 1.898 231 A HA -0.154 4.165 4.320 -0.001 0.000 0.214 231 A C 1.908 179.320 177.584 -0.288 0.000 1.183 231 A CA 1.879 53.801 52.037 -0.192 0.000 0.622 231 A CB -0.379 18.573 19.000 -0.081 0.000 0.824 231 A HN 0.533 nan 8.150 nan 0.000 0.444 232 D N -1.263 118.824 120.400 -0.522 0.000 2.338 232 D HA 0.082 4.722 4.640 -0.001 0.000 0.208 232 D C 1.740 177.633 176.300 -0.678 0.000 0.997 232 D CA 0.621 54.313 54.000 -0.514 0.000 0.880 232 D CB 0.190 40.710 40.800 -0.467 0.000 0.980 232 D HN 0.171 nan 8.370 nan 0.000 0.509 233 V N 0.425 119.840 119.914 -0.831 0.000 2.951 233 V HA -0.069 4.050 4.120 -0.001 0.000 0.255 233 V C 2.278 178.056 176.094 -0.528 0.000 1.088 233 V CA 0.625 62.445 62.300 -0.800 0.000 1.109 233 V CB 0.129 31.352 31.823 -1.000 0.000 0.724 233 V HN 0.054 nan 8.190 nan 0.000 0.471 234 V N 0.596 120.260 119.914 -0.417 0.000 2.379 234 V HA -0.088 4.031 4.120 -0.001 0.000 0.245 234 V C 0.017 175.958 176.094 -0.255 0.000 1.044 234 V CA 2.128 64.254 62.300 -0.291 0.000 1.036 234 V CB -1.450 30.237 31.823 -0.226 0.000 0.664 234 V HN 0.523 nan 8.190 nan 0.000 0.453 235 P HA -0.037 nan 4.420 nan 0.000 0.219 235 P C 1.634 178.814 177.300 -0.200 0.000 1.150 235 P CA 1.591 64.579 63.100 -0.186 0.000 0.814 235 P CB -0.060 31.552 31.700 -0.146 0.000 0.787 236 A N 0.282 122.903 122.820 -0.331 0.000 1.898 236 A HA -0.058 4.262 4.320 -0.001 0.000 0.216 236 A C 2.307 179.776 177.584 -0.192 0.000 1.181 236 A CA 1.878 53.712 52.037 -0.338 0.000 0.620 236 A CB -1.595 16.840 19.000 -0.943 0.000 0.819 236 A HN 0.167 nan 8.150 nan 0.000 0.442 237 A N -0.324 122.369 122.820 -0.211 0.000 1.883 237 A HA -0.219 4.101 4.320 -0.001 0.000 0.217 237 A C 2.278 179.787 177.584 -0.126 0.000 1.186 237 A CA 1.858 53.816 52.037 -0.131 0.000 0.624 237 A CB -0.516 18.379 19.000 -0.174 0.000 0.822 237 A HN 0.527 nan 8.150 nan 0.000 0.444 238 R N -0.690 119.724 120.500 -0.143 0.000 2.075 238 R HA -0.145 4.194 4.340 -0.001 0.000 0.232 238 R C 2.299 178.558 176.300 -0.068 0.000 1.126 238 R CA 1.563 57.596 56.100 -0.112 0.000 0.963 238 R CB -0.256 29.978 30.300 -0.110 0.000 0.858 238 R HN 0.768 nan 8.270 nan 0.000 0.435 239 E N -0.089 120.077 120.200 -0.057 0.000 2.058 239 E HA -0.227 4.122 4.350 -0.001 0.000 0.194 239 E C 1.778 178.379 176.600 0.000 0.000 0.997 239 E CA 1.324 57.713 56.400 -0.017 0.000 0.801 239 E CB -0.113 29.591 29.700 0.006 0.000 0.746 239 E HN 0.429 nan 8.360 nan 0.000 0.450 240 A N 1.041 123.863 122.820 0.004 0.000 1.948 240 A HA -0.204 4.116 4.320 -0.001 0.000 0.220 240 A C 2.202 179.791 177.584 0.009 0.000 1.177 240 A CA 1.438 53.489 52.037 0.024 0.000 0.636 240 A CB -0.666 18.357 19.000 0.039 0.000 0.815 240 A HN 0.313 nan 8.150 nan 0.000 0.449 241 L N -0.953 120.261 121.223 -0.015 0.000 2.044 241 L HA -0.175 4.165 4.340 -0.001 0.000 0.205 241 L C 2.652 179.514 176.870 -0.014 0.000 1.075 241 L CA 1.568 56.396 54.840 -0.020 0.000 0.747 241 L CB -0.777 41.253 42.059 -0.049 0.000 0.903 241 L HN 0.481 nan 8.230 nan 0.000 0.435 242 E N 0.306 120.496 120.200 -0.017 0.000 2.058 242 E HA -0.223 4.127 4.350 -0.001 0.000 0.194 242 E C 2.038 178.639 176.600 0.001 0.000 0.997 242 E CA 1.830 58.224 56.400 -0.010 0.000 0.801 242 E CB -0.352 29.342 29.700 -0.011 0.000 0.746 242 E HN 0.488 nan 8.360 nan 0.000 0.450 243 V N -1.393 118.527 119.914 0.010 0.000 3.241 243 V HA 0.089 4.208 4.120 -0.001 0.000 0.269 243 V C 1.764 177.868 176.094 0.017 0.000 1.151 243 V CA 1.365 63.676 62.300 0.018 0.000 1.158 243 V CB -0.332 31.509 31.823 0.030 0.000 0.764 243 V HN 0.207 nan 8.190 nan 0.000 0.508 244 A N -0.011 122.816 122.820 0.010 0.000 2.348 244 A HA 0.574 4.893 4.320 -0.001 0.000 0.224 244 A C 1.808 179.389 177.584 -0.004 0.000 1.227 244 A CA 0.576 52.617 52.037 0.006 0.000 0.885 244 A CB -0.383 18.622 19.000 0.007 0.000 0.933 244 A HN 1.680 nan 8.150 nan 0.000 0.506 245 G N -0.446 108.352 108.800 -0.004 0.000 2.225 245 G HA2 -0.188 3.772 3.960 -0.001 0.000 0.264 245 G HA3 -0.188 3.772 3.960 -0.001 0.000 0.264 245 G C -0.202 174.691 174.900 -0.012 0.000 1.060 245 G CA 0.582 45.677 45.100 -0.008 0.000 0.833 245 G HN 0.512 nan 8.290 nan 0.000 0.498 246 L N -0.306 120.909 121.223 -0.012 0.000 2.333 246 L HA 0.868 5.207 4.340 -0.001 0.000 0.263 246 L C 0.754 177.612 176.870 -0.020 0.000 1.014 246 L CA -0.620 54.212 54.840 -0.013 0.000 0.820 246 L CB 2.388 44.441 42.059 -0.009 0.000 1.352 246 L HN 0.351 nan 8.230 nan 0.000 0.421 247 T N -2.702 111.840 114.554 -0.019 0.000 2.949 247 T HA 0.394 4.743 4.350 -0.001 0.000 0.287 247 T C 0.870 175.548 174.700 -0.037 0.000 1.034 247 T CA -0.772 61.310 62.100 -0.030 0.000 1.018 247 T CB 1.693 70.549 68.868 -0.021 0.000 1.135 247 T HN 0.181 nan 8.240 nan 0.000 0.532 248 V N 1.174 121.051 119.914 -0.063 0.000 2.594 248 V HA 0.031 4.151 4.120 -0.001 0.000 0.253 248 V C 2.779 178.846 176.094 -0.044 0.000 1.069 248 V CA 2.157 64.401 62.300 -0.092 0.000 1.082 248 V CB -1.411 30.326 31.823 -0.144 0.000 0.680 248 V HN 1.107 nan 8.190 nan 0.000 0.469 249 G N 0.244 109.046 108.800 0.004 0.000 2.422 249 G HA2 -0.189 3.770 3.960 -0.001 0.000 0.218 249 G HA3 -0.189 3.770 3.960 -0.001 0.000 0.218 249 G C 1.010 176.013 174.900 0.173 0.000 1.140 249 G CA 0.736 45.900 45.100 0.107 0.000 0.775 249 G HN 0.589 nan 8.290 nan 0.000 0.545 250 D N 0.340 120.787 120.400 0.079 0.000 2.390 250 D HA 0.007 4.647 4.640 -0.001 0.000 0.235 250 D C 0.892 177.245 176.300 0.088 0.000 1.040 250 D CA 0.194 54.231 54.000 0.062 0.000 0.923 250 D CB 0.317 41.129 40.800 0.020 0.000 0.886 250 D HN 0.241 nan 8.370 nan 0.000 0.532 251 L N 1.199 122.493 121.223 0.119 0.000 2.350 251 L HA 0.087 4.426 4.340 -0.001 0.000 0.275 251 L C 1.551 178.517 176.870 0.161 0.000 1.099 251 L CA -0.298 54.597 54.840 0.093 0.000 0.808 251 L CB 2.116 44.188 42.059 0.022 0.000 1.149 251 L HN -0.120 nan 8.230 nan 0.000 0.442 252 V N -0.445 119.543 119.914 0.122 0.000 3.570 252 V HA 0.548 4.667 4.120 -0.001 0.000 0.257 252 V C 0.378 176.536 176.094 0.107 0.000 1.272 252 V CA 0.464 62.846 62.300 0.136 0.000 1.079 252 V CB 0.638 32.518 31.823 0.095 0.000 0.829 252 V HN 0.682 nan 8.190 nan 0.000 0.454 253 A N 0.018 122.901 122.820 0.106 0.000 2.606 253 A HA 0.810 5.129 4.320 -0.001 0.000 0.293 253 A C -1.926 175.779 177.584 0.201 0.000 1.082 253 A CA -0.425 51.685 52.037 0.121 0.000 0.685 253 A CB 2.225 21.279 19.000 0.091 0.000 1.284 253 A HN 0.588 nan 8.150 nan 0.000 0.408 254 F N 1.750 121.702 119.950 0.003 0.000 2.536 254 F HA 0.618 5.144 4.527 -0.001 0.000 0.322 254 F C -1.178 174.632 175.800 0.016 0.000 1.144 254 F CA -1.370 56.633 58.000 0.005 0.000 0.924 254 F CB 2.083 41.072 39.000 -0.018 0.000 1.181 254 F HN 0.268 nan 8.300 nan 0.000 0.438 255 V N 8.458 128.285 119.914 -0.146 0.000 2.260 255 V HA 0.334 4.453 4.120 -0.001 0.000 0.263 255 V C -2.313 173.588 176.094 -0.321 0.000 1.036 255 V CA -1.276 60.887 62.300 -0.228 0.000 0.874 255 V CB 0.498 32.305 31.823 -0.027 0.000 1.116 255 V HN 0.565 nan 8.190 nan 0.000 0.454 256 P HA 0.177 nan 4.420 nan 0.000 0.284 256 P C -0.086 177.107 177.300 -0.178 0.000 1.258 256 P CA -0.348 62.531 63.100 -0.369 0.000 0.824 256 P CB 0.867 32.228 31.700 -0.565 0.000 1.038 257 H N 2.947 121.909 119.070 -0.180 0.000 3.092 257 H HA -0.054 4.502 4.556 -0.001 0.000 0.332 257 H C -0.003 175.132 175.328 -0.322 0.000 1.029 257 H CA 0.424 56.268 56.048 -0.340 0.000 1.376 257 H CB 0.613 29.972 29.762 -0.673 0.000 1.329 257 H HN 0.310 nan 8.280 nan 0.000 0.598 258 Q N 4.676 124.003 119.800 -0.788 0.000 3.170 258 Q HA 0.118 4.457 4.340 -0.001 0.000 0.346 258 Q C 1.250 176.779 176.000 -0.785 0.000 1.333 258 Q CA 0.310 55.742 55.803 -0.617 0.000 0.958 258 Q CB 0.414 28.942 28.738 -0.350 0.000 1.600 258 Q HN 0.683 nan 8.270 nan 0.000 0.482 259 A N 2.084 124.339 122.820 -0.943 0.000 1.908 259 A HA -0.129 4.190 4.320 -0.001 0.000 0.218 259 A C 0.902 178.310 177.584 -0.293 0.000 1.181 259 A CA 1.696 53.421 52.037 -0.520 0.000 0.627 259 A CB -0.044 18.867 19.000 -0.147 0.000 0.818 259 A HN 0.764 nan 8.150 nan 0.000 0.445 260 N N -3.736 114.824 118.700 -0.233 0.000 4.409 260 N HA 0.045 4.784 4.740 -0.001 0.000 0.208 260 N C -0.624 174.811 175.510 -0.124 0.000 1.233 260 N CA -0.483 52.477 53.050 -0.150 0.000 0.881 260 N CB -0.062 38.379 38.487 -0.077 0.000 1.507 260 N HN -0.135 nan 8.380 nan 0.000 0.511 261 L N 1.145 122.311 121.223 -0.095 0.000 2.217 261 L HA 0.100 4.440 4.340 -0.001 0.000 0.211 261 L C 2.558 179.398 176.870 -0.049 0.000 1.107 261 L CA 1.199 55.992 54.840 -0.078 0.000 0.783 261 L CB -0.927 41.090 42.059 -0.069 0.000 0.919 261 L HN 0.559 nan 8.230 nan 0.000 0.442 262 R N -0.296 120.192 120.500 -0.020 0.000 2.081 262 R HA -0.038 4.301 4.340 -0.001 0.000 0.235 262 R C 2.272 178.574 176.300 0.003 0.000 1.131 262 R CA 1.223 57.355 56.100 0.053 0.000 0.960 262 R CB -0.893 29.507 30.300 0.167 0.000 0.856 262 R HN 0.323 nan 8.270 nan 0.000 0.436 263 I N 0.505 120.942 120.570 -0.221 0.000 2.252 263 I HA -0.235 3.935 4.170 -0.001 0.000 0.245 263 I C 2.241 178.230 176.117 -0.213 0.000 1.102 263 I CA 1.164 62.147 61.300 -0.530 0.000 1.385 263 I CB -0.247 37.400 38.000 -0.589 0.000 1.064 263 I HN 0.034 nan 8.210 nan 0.000 0.414 264 I N 0.579 121.083 120.570 -0.110 0.000 2.208 264 I HA -0.336 3.834 4.170 -0.001 0.000 0.245 264 I C 2.107 178.225 176.117 0.002 0.000 1.097 264 I CA 1.365 62.641 61.300 -0.040 0.000 1.363 264 I CB -0.558 37.397 38.000 -0.076 0.000 1.051 264 I HN 0.259 nan 8.210 nan 0.000 0.413 265 D N 0.592 120.986 120.400 -0.010 0.000 2.123 265 D HA -0.148 4.492 4.640 -0.001 0.000 0.196 265 D C 2.323 178.635 176.300 0.020 0.000 0.992 265 D CA 1.273 55.280 54.000 0.013 0.000 0.833 265 D CB -0.204 40.605 40.800 0.016 0.000 0.954 265 D HN 0.168 nan 8.370 nan 0.000 0.455 266 V N 1.063 120.987 119.914 0.016 0.000 2.358 266 V HA -0.182 3.938 4.120 -0.001 0.000 0.246 266 V C 2.677 178.759 176.094 -0.019 0.000 1.047 266 V CA 0.911 63.222 62.300 0.019 0.000 1.035 266 V CB -0.411 31.455 31.823 0.072 0.000 0.658 266 V HN 0.194 nan 8.190 nan 0.000 0.452 267 L N -0.396 120.809 121.223 -0.030 0.000 2.012 267 L HA -0.169 4.170 4.340 -0.001 0.000 0.210 267 L C 2.531 179.407 176.870 0.010 0.000 1.073 267 L CA 1.292 56.122 54.840 -0.017 0.000 0.748 267 L CB -0.750 41.356 42.059 0.078 0.000 0.891 267 L HN 0.196 nan 8.230 nan 0.000 0.431 268 V N 0.208 120.175 119.914 0.090 0.000 2.295 268 V HA -0.325 3.794 4.120 -0.001 0.000 0.246 268 V C 2.270 178.341 176.094 -0.039 0.000 1.049 268 V CA 2.213 64.540 62.300 0.045 0.000 1.024 268 V CB -0.482 31.406 31.823 0.109 0.000 0.648 268 V HN 0.531 nan 8.190 nan 0.000 0.447 269 D N 0.033 120.420 120.400 -0.022 0.000 2.084 269 D HA -0.191 4.448 4.640 -0.001 0.000 0.194 269 D C 2.348 178.614 176.300 -0.056 0.000 0.990 269 D CA 1.425 55.404 54.000 -0.035 0.000 0.826 269 D CB -0.147 40.643 40.800 -0.016 0.000 0.971 269 D HN 0.166 nan 8.370 nan 0.000 0.453 270 R N 0.021 120.484 120.500 -0.060 0.000 2.096 270 R HA -0.043 4.297 4.340 -0.001 0.000 0.235 270 R C 2.515 178.751 176.300 -0.106 0.000 1.127 270 R CA 0.363 56.417 56.100 -0.076 0.000 0.968 270 R CB -0.936 29.315 30.300 -0.081 0.000 0.861 270 R HN 0.362 nan 8.270 nan 0.000 0.440 271 L N 0.161 121.300 121.223 -0.139 0.000 2.291 271 L HA -0.000 4.339 4.340 -0.001 0.000 0.214 271 L C 0.571 177.338 176.870 -0.171 0.000 1.120 271 L CA 0.944 55.668 54.840 -0.193 0.000 0.799 271 L CB -0.251 41.619 42.059 -0.314 0.000 0.925 271 L HN 0.491 nan 8.230 nan 0.000 0.446 272 G N 0.426 109.145 108.800 -0.135 0.000 2.256 272 G HA2 -0.229 3.730 3.960 -0.001 0.000 0.272 272 G HA3 -0.229 3.730 3.960 -0.001 0.000 0.272 272 G C 0.025 174.840 174.900 -0.141 0.000 1.076 272 G CA 0.183 45.215 45.100 -0.114 0.000 0.882 272 G HN 0.127 nan 8.290 nan 0.000 0.497 273 V N 1.444 121.256 119.914 -0.170 0.000 2.446 273 V HA 0.253 4.372 4.120 -0.001 0.000 0.276 273 V C -0.734 175.256 176.094 -0.172 0.000 1.030 273 V CA -0.860 61.321 62.300 -0.199 0.000 1.033 273 V CB 0.596 32.295 31.823 -0.207 0.000 0.993 273 V HN 0.346 nan 8.190 nan 0.000 0.477 274 P HA 0.046 nan 4.420 nan 0.000 0.269 274 P C 1.038 178.168 177.300 -0.284 0.000 1.217 274 P CA -0.299 62.656 63.100 -0.242 0.000 0.783 274 P CB 0.487 32.004 31.700 -0.304 0.000 0.898 275 E N 1.339 121.443 120.200 -0.160 0.000 2.209 275 E HA -0.295 4.054 4.350 -0.001 0.000 0.196 275 E C 1.115 177.668 176.600 -0.079 0.000 0.993 275 E CA 1.626 57.975 56.400 -0.085 0.000 0.819 275 E CB -0.844 28.847 29.700 -0.015 0.000 0.745 275 E HN 0.699 nan 8.360 nan 0.000 0.477 276 H N 0.693 119.763 119.070 -0.000 0.000 2.559 276 H HA 0.155 4.710 4.556 -0.001 0.000 0.273 276 H C 0.997 176.332 175.328 0.012 0.000 1.000 276 H CA 0.533 56.583 56.048 0.004 0.000 1.195 276 H CB -0.290 29.472 29.762 -0.000 0.000 1.368 276 H HN 0.106 nan 8.280 nan 0.000 0.592 277 V N 1.555 121.305 119.914 -0.273 0.000 2.461 277 V HA 0.307 4.427 4.120 -0.001 0.000 0.275 277 V C 0.046 176.144 176.094 0.007 0.000 1.047 277 V CA -0.901 61.350 62.300 -0.081 0.000 0.955 277 V CB 1.006 32.758 31.823 -0.119 0.000 0.988 277 V HN 0.178 nan 8.190 nan 0.000 0.471 278 V N 7.185 127.128 119.914 0.048 0.000 2.479 278 V HA 0.190 4.309 4.120 -0.001 0.000 0.281 278 V C 0.358 176.487 176.094 0.059 0.000 1.031 278 V CA 0.060 62.386 62.300 0.043 0.000 1.038 278 V CB 0.978 32.824 31.823 0.039 0.000 0.981 278 V HN 0.749 nan 8.190 nan 0.000 0.478 279 V N 4.683 124.623 119.914 0.043 0.000 2.398 279 V HA 0.302 4.421 4.120 -0.001 0.000 0.286 279 V C 0.386 176.454 176.094 -0.043 0.000 1.026 279 V CA -0.434 61.887 62.300 0.035 0.000 0.868 279 V CB 1.957 33.833 31.823 0.089 0.000 0.982 279 V HN 0.917 nan 8.190 nan 0.000 0.443 280 S N 5.028 120.665 115.700 -0.105 0.000 2.516 280 S HA 0.306 4.775 4.470 -0.001 0.000 0.282 280 S C 0.692 175.216 174.600 -0.128 0.000 1.286 280 S CA -0.272 57.860 58.200 -0.112 0.000 1.066 280 S CB 0.276 63.393 63.200 -0.137 0.000 0.884 280 S HN 0.662 nan 8.310 nan 0.000 0.491 281 R N 1.367 121.808 120.500 -0.097 0.000 2.668 281 R HA 0.119 4.459 4.340 -0.001 0.000 0.435 281 R C -0.313 175.930 176.300 -0.095 0.000 1.059 281 R CA -0.115 55.926 56.100 -0.097 0.000 1.073 281 R CB 0.236 30.494 30.300 -0.070 0.000 1.401 281 R HN 0.519 nan 8.270 nan 0.000 0.590 282 D N 1.392 121.731 120.400 -0.102 0.000 2.228 282 D HA -0.188 4.451 4.640 -0.001 0.000 0.203 282 D C 1.868 178.110 176.300 -0.096 0.000 0.988 282 D CA 1.372 55.316 54.000 -0.093 0.000 0.864 282 D CB 0.060 40.802 40.800 -0.097 0.000 0.928 282 D HN 0.305 nan 8.370 nan 0.000 0.469 283 A N 0.791 123.539 122.820 -0.120 0.000 2.054 283 A HA -0.340 3.979 4.320 -0.001 0.000 0.223 283 A C 2.061 179.593 177.584 -0.086 0.000 1.169 283 A CA 1.999 53.964 52.037 -0.120 0.000 0.655 283 A CB -0.774 18.137 19.000 -0.149 0.000 0.812 283 A HN 0.361 nan 8.150 nan 0.000 0.462 284 E N -0.198 119.956 120.200 -0.076 0.000 2.171 284 E HA -0.256 4.094 4.350 -0.001 0.000 0.197 284 E C 0.841 177.411 176.600 -0.051 0.000 0.997 284 E CA 1.586 57.950 56.400 -0.060 0.000 0.810 284 E CB -0.032 29.634 29.700 -0.056 0.000 0.738 284 E HN 0.831 nan 8.360 nan 0.000 0.467 285 D N -2.839 117.529 120.400 -0.053 0.000 2.520 285 D HA 0.033 4.673 4.640 -0.001 0.000 0.223 285 D C 0.841 177.115 176.300 -0.043 0.000 1.186 285 D CA 0.044 54.017 54.000 -0.044 0.000 0.821 285 D CB 0.260 41.033 40.800 -0.044 0.000 1.072 285 D HN -0.059 nan 8.370 nan 0.000 0.518 286 T N -0.968 113.555 114.554 -0.052 0.000 2.955 286 T HA 0.508 4.857 4.350 -0.001 0.000 0.251 286 T C 1.044 175.719 174.700 -0.042 0.000 1.002 286 T CA 0.307 62.378 62.100 -0.047 0.000 0.970 286 T CB 0.880 69.710 68.868 -0.063 0.000 1.091 286 T HN 0.520 nan 8.240 nan 0.000 0.495 287 G N 2.538 111.301 108.800 -0.061 0.000 2.645 287 G HA2 -0.235 3.724 3.960 -0.001 0.000 0.246 287 G HA3 -0.235 3.724 3.960 -0.001 0.000 0.246 287 G C -0.455 174.366 174.900 -0.131 0.000 1.322 287 G CA -0.352 44.698 45.100 -0.083 0.000 0.898 287 G HN 0.501 nan 8.290 nan 0.000 0.573 288 N N 0.739 119.319 118.700 -0.200 0.000 2.422 288 N HA 0.471 5.210 4.740 -0.001 0.000 0.266 288 N C 1.061 176.586 175.510 0.025 0.000 1.007 288 N CA 0.498 53.427 53.050 -0.202 0.000 0.941 288 N CB 0.965 39.162 38.487 -0.484 0.000 1.115 288 N HN 1.057 nan 8.380 nan 0.000 0.492 289 T N 0.294 114.896 114.554 0.080 0.000 3.266 289 T HA 0.203 4.553 4.350 -0.001 0.000 0.278 289 T C 0.795 175.588 174.700 0.155 0.000 1.010 289 T CA 0.061 62.241 62.100 0.133 0.000 0.909 289 T CB -0.336 68.565 68.868 0.056 0.000 1.122 289 T HN 0.527 nan 8.240 nan 0.000 0.536 290 S N 2.324 118.171 115.700 0.245 0.000 3.949 290 S HA -0.352 4.117 4.470 -0.001 0.000 0.626 290 S C 1.736 176.357 174.600 0.035 0.000 2.168 290 S CA 2.648 60.941 58.200 0.153 0.000 4.124 290 S CB -1.705 61.564 63.200 0.116 0.000 0.220 290 S HN 1.557 nan 8.310 nan 0.000 0.750 291 S N 1.577 117.280 115.700 0.006 0.000 2.469 291 S HA 0.180 4.650 4.470 -0.001 0.000 0.238 291 S C 1.762 176.373 174.600 0.018 0.000 0.998 291 S CA 1.566 59.781 58.200 0.024 0.000 0.957 291 S CB -0.787 62.452 63.200 0.066 0.000 0.764 291 S HN 1.699 nan 8.310 nan 0.000 0.514 292 A N 0.742 123.559 122.820 -0.006 0.000 2.238 292 A HA 0.287 4.606 4.320 -0.001 0.000 0.208 292 A C 2.179 179.695 177.584 -0.113 0.000 1.177 292 A CA 0.836 52.821 52.037 -0.085 0.000 0.804 292 A CB -0.884 18.089 19.000 -0.044 0.000 0.823 292 A HN 0.541 nan 8.150 nan 0.000 0.482 293 S N -0.341 115.347 115.700 -0.019 0.000 2.353 293 S HA -0.152 4.318 4.470 -0.001 0.000 0.222 293 S C 1.897 176.448 174.600 -0.082 0.000 1.035 293 S CA 1.989 60.183 58.200 -0.011 0.000 1.025 293 S CB -0.325 62.975 63.200 0.167 0.000 0.902 293 S HN 0.345 nan 8.310 nan 0.000 0.440 294 V N 1.951 121.826 119.914 -0.064 0.000 2.358 294 V HA -0.076 4.044 4.120 -0.001 0.000 0.246 294 V C 2.768 178.720 176.094 -0.237 0.000 1.047 294 V CA 1.640 63.902 62.300 -0.063 0.000 1.035 294 V CB -1.281 30.614 31.823 0.121 0.000 0.658 294 V HN 0.593 nan 8.190 nan 0.000 0.452 295 A N -0.097 122.342 122.820 -0.636 0.000 1.902 295 A HA -0.140 4.179 4.320 -0.001 0.000 0.217 295 A C 2.213 179.572 177.584 -0.376 0.000 1.181 295 A CA 1.724 53.210 52.037 -0.918 0.000 0.623 295 A CB -0.519 17.685 19.000 -1.327 0.000 0.818 295 A HN 0.492 nan 8.150 nan 0.000 0.443 296 L N -0.800 120.266 121.223 -0.263 0.000 2.046 296 L HA -0.183 4.157 4.340 -0.001 0.000 0.208 296 L C 3.094 179.894 176.870 -0.117 0.000 1.077 296 L CA 1.088 55.837 54.840 -0.153 0.000 0.747 296 L CB -0.536 41.455 42.059 -0.113 0.000 0.896 296 L HN 0.431 nan 8.230 nan 0.000 0.432 297 A N -0.131 122.619 122.820 -0.117 0.000 1.933 297 A HA -0.208 4.112 4.320 -0.001 0.000 0.218 297 A C 2.207 179.755 177.584 -0.060 0.000 1.175 297 A CA 1.595 53.578 52.037 -0.090 0.000 0.628 297 A CB -0.631 18.308 19.000 -0.101 0.000 0.814 297 A HN 0.323 nan 8.150 nan 0.000 0.444 298 L N 0.321 121.513 121.223 -0.051 0.000 2.017 298 L HA -0.147 4.192 4.340 -0.001 0.000 0.208 298 L C 1.977 178.851 176.870 0.006 0.000 1.073 298 L CA 2.804 57.648 54.840 0.007 0.000 0.745 298 L CB -0.695 41.407 42.059 0.070 0.000 0.894 298 L HN 0.496 nan 8.230 nan 0.000 0.432 299 D N -0.706 119.680 120.400 -0.022 0.000 2.092 299 D HA -0.293 4.346 4.640 -0.001 0.000 0.193 299 D C 2.406 178.687 176.300 -0.033 0.000 0.994 299 D CA 1.720 55.710 54.000 -0.016 0.000 0.828 299 D CB -0.161 40.618 40.800 -0.035 0.000 0.963 299 D HN 0.307 nan 8.370 nan 0.000 0.450 300 R N -0.487 119.986 120.500 -0.045 0.000 2.081 300 R HA -0.150 4.190 4.340 -0.001 0.000 0.235 300 R C 2.338 178.618 176.300 -0.034 0.000 1.131 300 R CA 1.257 57.329 56.100 -0.046 0.000 0.960 300 R CB -0.481 29.787 30.300 -0.054 0.000 0.856 300 R HN 0.319 nan 8.270 nan 0.000 0.436 301 L N 0.601 121.810 121.223 -0.023 0.000 1.970 301 L HA -0.149 4.190 4.340 -0.001 0.000 0.212 301 L C 2.129 179.000 176.870 0.001 0.000 1.071 301 L CA 1.741 56.576 54.840 -0.008 0.000 0.751 301 L CB -0.707 41.355 42.059 0.006 0.000 0.889 301 L HN 0.027 nan 8.230 nan 0.000 0.432 302 V N 0.133 120.053 119.914 0.011 0.000 2.332 302 V HA -0.283 3.837 4.120 -0.001 0.000 0.248 302 V C 2.645 178.724 176.094 -0.024 0.000 1.055 302 V CA 2.261 64.572 62.300 0.018 0.000 1.038 302 V CB -0.748 31.110 31.823 0.057 0.000 0.651 302 V HN 0.481 nan 8.190 nan 0.000 0.450 303 R N 0.458 120.927 120.500 -0.052 0.000 2.323 303 R HA -0.017 4.322 4.340 -0.001 0.000 0.198 303 R C 2.323 178.593 176.300 -0.049 0.000 0.988 303 R CA 0.904 56.959 56.100 -0.077 0.000 1.041 303 R CB -0.245 29.998 30.300 -0.095 0.000 0.926 303 R HN 0.710 nan 8.270 nan 0.000 0.476 304 S N -0.592 115.089 115.700 -0.032 0.000 2.436 304 S HA 0.013 4.482 4.470 -0.001 0.000 0.228 304 S C 1.667 176.256 174.600 -0.018 0.000 1.014 304 S CA 0.665 58.850 58.200 -0.025 0.000 0.950 304 S CB 0.140 63.329 63.200 -0.018 0.000 0.784 304 S HN 0.438 nan 8.310 nan 0.000 0.504 305 G N 0.671 109.464 108.800 -0.013 0.000 2.159 305 G HA2 -0.206 3.753 3.960 -0.001 0.000 0.256 305 G HA3 -0.206 3.753 3.960 -0.001 0.000 0.256 305 G C 0.874 175.775 174.900 0.002 0.000 0.977 305 G CA 0.273 45.370 45.100 -0.005 0.000 0.652 305 G HN 1.232 nan 8.290 nan 0.000 0.531 306 A N -0.994 121.829 122.820 0.004 0.000 2.016 306 A HA 0.566 4.886 4.320 -0.001 0.000 0.217 306 A C 1.396 178.992 177.584 0.020 0.000 1.162 306 A CA 2.138 54.181 52.037 0.011 0.000 0.662 306 A CB -0.067 18.939 19.000 0.010 0.000 0.812 306 A HN 1.931 nan 8.150 nan 0.000 0.450 307 V N -3.834 116.094 119.914 0.023 0.000 2.876 307 V HA 0.683 4.803 4.120 -0.001 0.000 0.312 307 V C -3.357 172.755 176.094 0.031 0.000 1.085 307 V CA -2.697 59.622 62.300 0.032 0.000 0.945 307 V CB 1.395 33.243 31.823 0.042 0.000 1.017 307 V HN 0.058 nan 8.190 nan 0.000 0.428 308 P HA 0.436 nan 4.420 nan 0.000 0.274 308 P C 0.366 177.688 177.300 0.036 0.000 1.231 308 P CA 0.294 63.412 63.100 0.029 0.000 0.790 308 P CB 0.697 32.410 31.700 0.021 0.000 0.951 309 G N 0.049 108.872 108.800 0.039 0.000 2.594 309 G HA2 0.367 4.326 3.960 -0.001 0.000 0.243 309 G HA3 0.367 4.326 3.960 -0.001 0.000 0.243 309 G C 0.940 175.858 174.900 0.030 0.000 1.229 309 G CA 0.124 45.250 45.100 0.043 0.000 0.843 309 G HN 0.840 nan 8.290 nan 0.000 0.578 310 G N -0.105 108.711 108.800 0.027 0.000 2.267 310 G HA2 -0.022 3.937 3.960 -0.001 0.000 0.257 310 G HA3 -0.022 3.937 3.960 -0.001 0.000 0.257 310 G C 0.939 175.848 174.900 0.016 0.000 0.998 310 G CA 0.685 45.794 45.100 0.015 0.000 0.620 310 G HN 1.742 nan 8.290 nan 0.000 0.529 311 G N 0.886 109.702 108.800 0.026 0.000 2.442 311 G HA2 0.531 4.490 3.960 -0.001 0.000 0.249 311 G HA3 0.531 4.490 3.960 -0.001 0.000 0.249 311 G C -2.237 172.685 174.900 0.038 0.000 1.263 311 G CA -0.517 44.602 45.100 0.031 0.000 0.846 311 G HN 0.258 nan 8.290 nan 0.000 0.555 312 P HA 0.363 nan 4.420 nan 0.000 0.271 312 P C -0.419 176.919 177.300 0.063 0.000 1.220 312 P CA 0.180 63.304 63.100 0.041 0.000 0.768 312 P CB 1.361 33.080 31.700 0.032 0.000 0.848 313 A N 4.017 126.881 122.820 0.072 0.000 2.393 313 A HA 0.585 4.905 4.320 -0.001 0.000 0.306 313 A C -1.269 176.388 177.584 0.121 0.000 1.050 313 A CA -0.795 51.303 52.037 0.102 0.000 0.724 313 A CB 1.045 20.105 19.000 0.099 0.000 1.248 313 A HN 0.566 nan 8.150 nan 0.000 0.424 314 L N 3.626 124.959 121.223 0.183 0.000 2.272 314 L HA 0.582 4.921 4.340 -0.001 0.000 0.289 314 L C -0.869 176.176 176.870 0.292 0.000 1.032 314 L CA -0.295 54.680 54.840 0.224 0.000 0.810 314 L CB 0.849 43.039 42.059 0.217 0.000 1.205 314 L HN 0.785 nan 8.230 nan 0.000 0.422 315 M N 7.077 126.801 119.600 0.207 0.000 2.311 315 M HA 0.481 4.961 4.480 -0.001 0.000 0.325 315 M C -1.043 175.377 176.300 0.200 0.000 1.061 315 M CA -0.512 54.899 55.300 0.186 0.000 0.957 315 M CB 2.652 35.350 32.600 0.164 0.000 1.646 315 M HN 0.527 nan 8.290 nan 0.000 0.434 316 I N 1.649 122.353 120.570 0.224 0.000 2.586 316 I HA 0.654 4.824 4.170 -0.001 0.000 0.288 316 I C -0.756 175.558 176.117 0.327 0.000 1.147 316 I CA -0.135 61.328 61.300 0.273 0.000 1.047 316 I CB 1.730 39.916 38.000 0.310 0.000 1.244 316 I HN 0.772 nan 8.210 nan 0.000 0.429 317 G N 6.384 115.345 108.800 0.269 0.000 2.400 317 G HA2 0.729 4.688 3.960 -0.001 0.000 0.333 317 G HA3 0.729 4.688 3.960 -0.001 0.000 0.333 317 G C -1.417 173.686 174.900 0.339 0.000 1.143 317 G CA -0.510 44.683 45.100 0.155 0.000 0.914 317 G HN 0.611 nan 8.290 nan 0.000 0.480 318 F N -0.335 119.705 119.950 0.150 0.000 2.628 318 F HA 0.871 5.398 4.527 -0.001 0.000 0.309 318 F C 0.304 176.290 175.800 0.310 0.000 1.108 318 F CA -0.516 57.687 58.000 0.339 0.000 0.971 318 F CB 1.535 40.743 39.000 0.347 0.000 1.279 318 F HN 1.110 nan 8.300 nan 0.000 0.441 319 G N 0.646 109.798 108.800 0.587 0.000 2.579 319 G HA2 0.506 4.466 3.960 -0.001 0.000 0.080 319 G HA3 0.506 4.466 3.960 -0.001 0.000 0.080 319 G C -1.180 173.746 174.900 0.042 0.000 1.040 319 G CA -0.130 45.150 45.100 0.300 0.000 1.118 319 G HN 1.322 nan 8.290 nan 0.000 0.485 320 A N -0.064 122.765 122.820 0.015 0.000 2.520 320 A HA 0.595 4.915 4.320 -0.001 0.000 0.245 320 A C 0.741 178.297 177.584 -0.047 0.000 1.072 320 A CA 1.221 53.234 52.037 -0.039 0.000 0.761 320 A CB -0.075 18.918 19.000 -0.011 0.000 1.004 320 A HN 2.346 nan 8.150 nan 0.000 0.499 321 G N 2.165 110.905 108.800 -0.101 0.000 3.919 321 G HA2 0.470 4.429 3.960 -0.001 0.000 0.284 321 G HA3 0.470 4.429 3.960 -0.001 0.000 0.284 321 G C -1.225 173.567 174.900 -0.180 0.000 2.841 321 G CA -0.341 44.671 45.100 -0.147 0.000 0.605 321 G HN 0.464 nan 8.290 nan 0.000 0.337 322 L N 1.879 122.912 121.223 -0.315 0.000 2.334 322 L HA 0.919 5.259 4.340 -0.001 0.000 0.275 322 L C 0.524 177.193 176.870 -0.336 0.000 1.036 322 L CA -0.800 53.690 54.840 -0.584 0.000 0.807 322 L CB 1.670 42.922 42.059 -1.346 0.000 1.231 322 L HN 0.666 nan 8.230 nan 0.000 0.438 323 S N 2.011 117.624 115.700 -0.146 0.000 2.587 323 S HA 0.807 5.277 4.470 -0.001 0.000 0.269 323 S C -1.447 173.407 174.600 0.424 0.000 1.154 323 S CA -0.704 57.570 58.200 0.122 0.000 0.824 323 S CB 1.565 64.786 63.200 0.036 0.000 1.118 323 S HN 0.614 nan 8.310 nan 0.000 0.462 324 Y N -1.163 119.356 120.300 0.366 0.000 2.638 324 Y HA 0.927 5.477 4.550 -0.001 0.000 0.335 324 Y C -1.006 174.976 175.900 0.136 0.000 1.155 324 Y CA -0.865 57.428 58.100 0.321 0.000 1.046 324 Y CB 0.997 39.680 38.460 0.371 0.000 1.303 324 Y HN 1.370 nan 8.280 nan 0.000 0.460 325 A N 0.968 123.924 122.820 0.226 0.000 2.540 325 A HA 0.888 5.207 4.320 -0.001 0.000 0.297 325 A C -0.808 176.839 177.584 0.105 0.000 1.056 325 A CA -0.144 51.876 52.037 -0.028 0.000 0.700 325 A CB 1.249 19.789 19.000 -0.766 0.000 1.280 325 A HN 1.946 nan 8.150 nan 0.000 0.398 326 G N 0.507 109.382 108.800 0.124 0.000 2.623 326 G HA2 0.745 4.705 3.960 -0.001 0.000 0.290 326 G HA3 0.745 4.705 3.960 -0.001 0.000 0.290 326 G C -1.614 173.340 174.900 0.091 0.000 1.437 326 G CA -0.043 45.132 45.100 0.125 0.000 0.798 326 G HN 1.495 nan 8.290 nan 0.000 0.488 327 Q N -0.873 118.978 119.800 0.085 0.000 2.702 327 Q HA 0.667 5.006 4.340 -0.001 0.000 0.289 327 Q C -1.165 174.878 176.000 0.071 0.000 0.923 327 Q CA -0.776 55.066 55.803 0.064 0.000 0.787 327 Q CB 1.334 30.095 28.738 0.039 0.000 1.476 327 Q HN 1.591 nan 8.270 nan 0.000 0.402 328 A N 1.099 123.952 122.820 0.055 0.000 2.279 328 A HA 0.854 5.174 4.320 -0.001 0.000 0.303 328 A C -0.509 177.101 177.584 0.044 0.000 1.108 328 A CA -0.302 51.767 52.037 0.054 0.000 0.830 328 A CB 0.447 19.468 19.000 0.035 0.000 1.106 328 A HN 0.879 nan 8.150 nan 0.000 0.493 329 L N -1.450 119.801 121.223 0.046 0.000 2.710 329 L HA 0.685 5.025 4.340 -0.001 0.000 0.260 329 L C -1.597 175.294 176.870 0.036 0.000 0.993 329 L CA -0.907 53.954 54.840 0.036 0.000 0.877 329 L CB 0.813 42.897 42.059 0.043 0.000 1.461 329 L HN 0.349 nan 8.230 nan 0.000 0.413 330 L N 2.208 123.445 121.223 0.023 0.000 2.305 330 L HA 0.539 4.878 4.340 -0.001 0.000 0.281 330 L C 0.051 176.943 176.870 0.036 0.000 1.085 330 L CA -0.136 54.717 54.840 0.021 0.000 0.813 330 L CB 0.932 42.992 42.059 0.001 0.000 1.157 330 L HN 0.579 nan 8.230 nan 0.000 0.436 331 L N 5.468 126.719 121.223 0.046 0.000 2.436 331 L HA 0.302 4.642 4.340 -0.001 0.000 0.265 331 L C -1.839 175.067 176.870 0.059 0.000 1.168 331 L CA -1.684 53.193 54.840 0.062 0.000 0.815 331 L CB 0.524 42.622 42.059 0.066 0.000 1.109 331 L HN 0.466 nan 8.230 nan 0.000 0.462 332 P HA 0.074 nan 4.420 nan 0.000 0.274 332 P C -1.230 176.137 177.300 0.112 0.000 1.231 332 P CA -0.505 62.643 63.100 0.081 0.000 0.790 332 P CB 0.403 32.163 31.700 0.099 0.000 0.951 333 D N 2.547 123.008 120.400 0.101 0.000 2.443 333 D HA 0.108 4.747 4.640 -0.001 0.000 0.239 333 D C -2.042 174.370 176.300 0.187 0.000 1.136 333 D CA -0.711 53.356 54.000 0.111 0.000 0.879 333 D CB -0.668 40.184 40.800 0.087 0.000 1.195 333 D HN 0.208 nan 8.370 nan 0.000 0.443 334 P HA 0.108 nan 4.420 nan 0.000 0.269 334 P C -2.100 175.230 177.300 0.051 0.000 1.215 334 P CA -0.730 62.397 63.100 0.045 0.000 0.780 334 P CB 0.111 31.816 31.700 0.009 0.000 0.898 335 P HA 0.109 nan 4.420 nan 0.000 0.282 335 P C -1.419 175.879 177.300 -0.003 0.000 1.286 335 P CA 0.045 63.120 63.100 -0.042 0.000 0.777 335 P CB 1.113 32.662 31.700 -0.251 0.000 1.184 336 S N 0.000 115.711 115.700 0.018 0.000 2.498 336 S HA 0.000 4.469 4.470 -0.001 0.000 0.327 336 S CA 0.000 58.208 58.200 0.014 0.000 1.107 336 S CB 0.000 63.204 63.200 0.007 0.000 0.593 336 S HN 0.000 nan 8.310 nan 0.000 0.517