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 3lc8_1_B DATA FIRST_RESID 4 DATA SEQUENCE EGKLVIWING DKGYNGLAEV GKKFEKDTGI KVTVEHPDKL EEKFPQVAAT DATA SEQUENCE GDGPDIIFWA HDRFGGYAQS GLLAEITPDK AFQDKLYPFT WDAVRYNGKL DATA SEQUENCE IAYPIAVEAL SLIYNKDLLP NPPKTWEEIP ALDRELKAKG KSALMFNLQE DATA SEQUENCE PYFTWPLIAA DGGYAFKYEN GKYDIKDVGV DNAGAKAGLT FLVDLIKNKH DATA SEQUENCE MNADTDYSIA EAAFNKGETA MTINGPWAWS NIDTSKVNYG VTVLPTFKGQ DATA SEQUENCE PSKPFVGVLS AGINAASPNK ELAKEFLENY LLTDEGLEAV NKDKPLGAVA DATA SEQUENCE LKSYEEELAK DPRIAATMEN AQKGEIMPNI PQMSAFWYAV RTAVINAASG DATA SEQUENCE RQTVDEALKD AADPGYDSII YRMT 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 4 E HA 0.000 nan 4.350 nan 0.000 0.291 4 E C 0.000 176.597 176.600 -0.006 0.000 1.382 4 E CA 0.000 56.392 56.400 -0.013 0.000 0.976 4 E CB 0.000 29.691 29.700 -0.014 0.000 0.812 5 G N 3.437 112.238 108.800 0.002 0.000 2.147 5 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.244 5 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.244 5 G C 0.073 174.981 174.900 0.012 0.000 1.005 5 G CA 1.196 46.301 45.100 0.009 0.000 0.713 5 G HN 0.469 nan 8.290 nan 0.000 0.515 6 K N -1.351 119.054 120.400 0.008 0.000 2.522 6 K HA 0.880 5.200 4.320 -0.000 0.000 0.275 6 K C -0.945 175.641 176.600 -0.023 0.000 1.006 6 K CA -1.353 54.935 56.287 0.002 0.000 0.890 6 K CB 1.505 34.001 32.500 -0.007 0.000 1.475 6 K HN 0.183 nan 8.250 nan 0.000 0.441 7 L N 1.576 122.765 121.223 -0.057 0.000 2.381 7 L HA 0.540 4.880 4.340 -0.000 0.000 0.274 7 L C -1.258 175.546 176.870 -0.110 0.000 0.988 7 L CA -1.318 53.449 54.840 -0.123 0.000 0.824 7 L CB 2.261 44.164 42.059 -0.260 0.000 1.263 7 L HN 0.432 nan 8.230 nan 0.000 0.410 8 V N 4.844 124.705 119.914 -0.088 0.000 2.384 8 V HA 0.489 4.609 4.120 -0.000 0.000 0.287 8 V C -0.036 176.041 176.094 -0.028 0.000 1.020 8 V CA -0.303 61.977 62.300 -0.034 0.000 0.850 8 V CB 2.028 33.839 31.823 -0.021 0.000 0.987 8 V HN 0.495 nan 8.190 nan 0.000 0.436 9 I N 3.978 124.594 120.570 0.077 0.000 2.404 9 I HA 0.451 4.621 4.170 -0.000 0.000 0.293 9 I C -1.009 175.367 176.117 0.432 0.000 0.992 9 I CA -0.430 60.980 61.300 0.183 0.000 1.149 9 I CB 1.905 40.005 38.000 0.168 0.000 1.315 9 I HN 0.489 nan 8.210 nan 0.000 0.446 10 W N 7.158 128.559 121.300 0.167 0.000 2.478 10 W HA 0.708 5.368 4.660 -0.000 0.000 0.318 10 W C -0.280 176.402 176.519 0.273 0.000 1.062 10 W CA -0.958 56.486 57.345 0.165 0.000 1.210 10 W CB 1.197 30.736 29.460 0.132 0.000 1.325 10 W HN 0.228 nan 8.180 nan 0.000 0.496 11 I N 2.622 123.426 120.570 0.389 0.000 3.006 11 I HA 0.329 4.499 4.170 -0.000 0.000 0.306 11 I C -0.639 175.628 176.117 0.250 0.000 1.250 11 I CA -0.912 60.575 61.300 0.312 0.000 0.996 11 I CB 2.026 40.046 38.000 0.034 0.000 1.261 11 I HN 0.228 nan 8.210 nan 0.000 0.442 12 N N 2.495 121.349 118.700 0.255 0.000 2.525 12 N HA 0.290 5.030 4.740 -0.000 0.000 0.271 12 N C 0.941 176.518 175.510 0.112 0.000 1.194 12 N CA 0.872 54.051 53.050 0.215 0.000 0.964 12 N CB 1.694 40.281 38.487 0.167 0.000 1.126 12 N HN 0.727 nan 8.380 nan 0.000 0.452 13 G N 1.042 109.889 108.800 0.078 0.000 2.501 13 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.220 13 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.220 13 G C 0.788 175.758 174.900 0.118 0.000 1.114 13 G CA 1.041 46.153 45.100 0.020 0.000 0.757 13 G HN 0.833 nan 8.290 nan 0.000 0.559 14 D N -0.366 120.073 120.400 0.065 0.000 2.363 14 D HA 0.035 4.674 4.640 -0.000 0.000 0.226 14 D C 0.947 177.260 176.300 0.021 0.000 1.020 14 D CA 0.356 54.376 54.000 0.033 0.000 0.892 14 D CB 0.153 40.949 40.800 -0.007 0.000 0.900 14 D HN 0.053 nan 8.370 nan 0.000 0.531 15 K N -0.235 120.194 120.400 0.049 0.000 2.288 15 K HA 0.542 4.862 4.320 -0.000 0.000 0.234 15 K C 0.813 177.407 176.600 -0.009 0.000 1.037 15 K CA -0.757 55.537 56.287 0.011 0.000 0.914 15 K CB 0.716 33.214 32.500 -0.003 0.000 1.197 15 K HN -0.000 nan 8.250 nan 0.000 0.471 16 G N 1.710 110.478 108.800 -0.054 0.000 3.197 16 G HA2 0.067 4.027 3.960 -0.000 0.000 0.257 16 G HA3 0.067 4.027 3.960 -0.000 0.000 0.257 16 G C 0.798 175.617 174.900 -0.135 0.000 0.835 16 G CA -0.121 44.905 45.100 -0.124 0.000 2.001 16 G HN 0.612 nan 8.290 nan 0.000 0.625 17 Y N -0.575 119.659 120.300 -0.110 0.000 2.293 17 Y HA -0.090 4.460 4.550 -0.000 0.000 0.291 17 Y C 2.080 177.947 175.900 -0.054 0.000 1.137 17 Y CA 1.219 59.257 58.100 -0.103 0.000 1.202 17 Y CB -0.435 37.950 38.460 -0.125 0.000 0.990 17 Y HN 0.363 nan 8.280 nan 0.000 0.537 18 N N 0.721 119.199 118.700 -0.370 0.000 2.188 18 N HA -0.068 4.672 4.740 -0.000 0.000 0.184 18 N C 2.202 177.674 175.510 -0.063 0.000 1.018 18 N CA 0.955 53.902 53.050 -0.172 0.000 0.858 18 N CB -0.451 37.870 38.487 -0.276 0.000 0.989 18 N HN 0.555 nan 8.380 nan 0.000 0.426 19 G N 1.333 110.082 108.800 -0.085 0.000 2.421 19 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.216 19 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.216 19 G C 1.436 176.345 174.900 0.015 0.000 1.171 19 G CA 0.438 45.520 45.100 -0.029 0.000 0.775 19 G HN 0.136 nan 8.290 nan 0.000 0.543 20 L N 1.439 122.669 121.223 0.012 0.000 2.042 20 L HA 0.088 4.428 4.340 -0.000 0.000 0.210 20 L C 3.067 180.010 176.870 0.122 0.000 1.076 20 L CA 2.106 56.983 54.840 0.062 0.000 0.749 20 L CB -0.701 41.348 42.059 -0.016 0.000 0.893 20 L HN 0.247 nan 8.230 nan 0.000 0.432 21 A N -1.198 121.685 122.820 0.104 0.000 2.019 21 A HA -0.209 4.111 4.320 -0.000 0.000 0.219 21 A C 2.149 179.800 177.584 0.111 0.000 1.164 21 A CA 1.679 53.784 52.037 0.113 0.000 0.644 21 A CB -0.523 18.550 19.000 0.122 0.000 0.805 21 A HN 0.598 nan 8.150 nan 0.000 0.449 22 E N -0.503 119.754 120.200 0.095 0.000 2.152 22 E HA -0.075 4.275 4.350 -0.000 0.000 0.192 22 E C 1.883 178.567 176.600 0.141 0.000 0.983 22 E CA 1.024 57.481 56.400 0.096 0.000 0.818 22 E CB -0.136 29.601 29.700 0.062 0.000 0.758 22 E HN 0.406 nan 8.360 nan 0.000 0.467 23 V N 0.650 120.667 119.914 0.172 0.000 2.343 23 V HA -0.197 3.923 4.120 -0.000 0.000 0.247 23 V C 2.327 178.653 176.094 0.388 0.000 1.051 23 V CA 1.919 64.368 62.300 0.249 0.000 1.036 23 V CB -1.009 30.937 31.823 0.204 0.000 0.654 23 V HN 0.419 nan 8.190 nan 0.000 0.451 24 G N 0.007 109.023 108.800 0.359 0.000 2.442 24 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.219 24 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.219 24 G C 1.659 176.686 174.900 0.211 0.000 1.141 24 G CA 0.660 45.911 45.100 0.252 0.000 0.763 24 G HN 0.367 nan 8.290 nan 0.000 0.554 25 K N 0.614 121.115 120.400 0.168 0.000 2.057 25 K HA -0.041 4.279 4.320 -0.000 0.000 0.207 25 K C 2.287 178.975 176.600 0.147 0.000 1.049 25 K CA 1.168 57.533 56.287 0.130 0.000 0.931 25 K CB -0.409 32.151 32.500 0.100 0.000 0.714 25 K HN 0.403 nan 8.250 nan 0.000 0.440 26 K N 0.049 120.568 120.400 0.197 0.000 2.057 26 K HA -0.125 4.195 4.320 -0.000 0.000 0.207 26 K C 2.149 178.889 176.600 0.233 0.000 1.049 26 K CA 1.107 57.534 56.287 0.233 0.000 0.931 26 K CB -0.256 32.423 32.500 0.299 0.000 0.714 26 K HN 0.017 nan 8.250 nan 0.000 0.440 27 F N 1.847 121.782 119.950 -0.024 0.000 2.126 27 F HA -0.238 4.289 4.527 -0.000 0.000 0.299 27 F C 2.370 178.096 175.800 -0.124 0.000 1.096 27 F CA 1.818 59.641 58.000 -0.295 0.000 1.255 27 F CB 0.012 38.896 39.000 -0.194 0.000 0.997 27 F HN 0.212 nan 8.300 nan 0.000 0.479 28 E N 0.311 120.545 120.200 0.056 0.000 2.077 28 E HA -0.304 4.046 4.350 -0.000 0.000 0.193 28 E C 2.268 178.833 176.600 -0.059 0.000 0.989 28 E CA 1.376 57.760 56.400 -0.027 0.000 0.800 28 E CB -0.172 29.549 29.700 0.034 0.000 0.746 28 E HN 0.358 nan 8.360 nan 0.000 0.452 29 K N 0.278 120.676 120.400 -0.003 0.000 2.063 29 K HA -0.196 4.124 4.320 -0.000 0.000 0.208 29 K C 1.359 177.944 176.600 -0.025 0.000 1.048 29 K CA 1.998 58.289 56.287 0.005 0.000 0.928 29 K CB 0.077 32.605 32.500 0.046 0.000 0.713 29 K HN 0.052 nan 8.250 nan 0.000 0.442 30 D N -1.007 119.363 120.400 -0.050 0.000 2.213 30 D HA -0.074 4.566 4.640 -0.000 0.000 0.205 30 D C 1.612 177.818 176.300 -0.157 0.000 0.961 30 D CA 1.621 55.587 54.000 -0.057 0.000 0.853 30 D CB 0.349 41.175 40.800 0.043 0.000 0.967 30 D HN 0.479 nan 8.370 nan 0.000 0.496 31 T N -4.912 109.466 114.554 -0.294 0.000 2.986 31 T HA 0.370 4.720 4.350 -0.000 0.000 0.264 31 T C 1.653 176.219 174.700 -0.224 0.000 0.964 31 T CA 0.598 62.493 62.100 -0.343 0.000 0.895 31 T CB 0.838 69.271 68.868 -0.724 0.000 1.163 31 T HN 0.127 nan 8.240 nan 0.000 0.517 32 G N 2.018 110.719 108.800 -0.166 0.000 2.162 32 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.260 32 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.260 32 G C -0.021 174.832 174.900 -0.078 0.000 0.976 32 G CA 0.194 45.238 45.100 -0.094 0.000 0.655 32 G HN 0.591 nan 8.290 nan 0.000 0.533 33 I N 1.105 121.607 120.570 -0.114 0.000 2.325 33 I HA 0.289 4.459 4.170 -0.000 0.000 0.291 33 I C 0.795 176.939 176.117 0.045 0.000 1.019 33 I CA -1.083 60.208 61.300 -0.015 0.000 1.302 33 I CB 1.292 39.327 38.000 0.059 0.000 1.401 33 I HN 0.230 nan 8.210 nan 0.000 0.485 34 K N 6.312 126.730 120.400 0.031 0.000 2.339 34 K HA 0.378 4.698 4.320 -0.000 0.000 0.286 34 K C -1.182 175.430 176.600 0.020 0.000 1.050 34 K CA -0.267 56.038 56.287 0.029 0.000 0.956 34 K CB 0.836 33.345 32.500 0.015 0.000 0.990 34 K HN 0.413 nan 8.250 nan 0.000 0.475 35 V N 4.230 124.149 119.914 0.008 0.000 2.384 35 V HA 0.231 4.351 4.120 -0.000 0.000 0.287 35 V C -0.465 175.607 176.094 -0.036 0.000 1.020 35 V CA -0.741 61.513 62.300 -0.076 0.000 0.850 35 V CB 1.658 33.359 31.823 -0.204 0.000 0.987 35 V HN 0.856 nan 8.190 nan 0.000 0.436 36 T N 4.500 119.035 114.554 -0.031 0.000 2.772 36 T HA 0.468 4.818 4.350 -0.000 0.000 0.288 36 T C -0.252 174.480 174.700 0.053 0.000 0.994 36 T CA -0.367 61.747 62.100 0.023 0.000 0.951 36 T CB 1.383 70.271 68.868 0.034 0.000 0.933 36 T HN 0.331 nan 8.240 nan 0.000 0.447 37 V N 4.622 124.585 119.914 0.082 0.000 2.364 37 V HA 0.352 4.472 4.120 -0.000 0.000 0.272 37 V C 0.225 176.396 176.094 0.129 0.000 1.036 37 V CA -0.635 61.741 62.300 0.126 0.000 0.880 37 V CB 0.729 32.638 31.823 0.144 0.000 0.991 37 V HN 0.833 nan 8.190 nan 0.000 0.460 38 E N 3.668 123.953 120.200 0.141 0.000 2.221 38 E HA 0.515 4.865 4.350 -0.000 0.000 0.268 38 E C -0.647 175.893 176.600 -0.099 0.000 0.933 38 E CA -0.728 55.646 56.400 -0.043 0.000 0.809 38 E CB 1.640 31.294 29.700 -0.077 0.000 1.190 38 E HN 0.858 nan 8.360 nan 0.000 0.406 39 H N -0.192 118.682 119.070 -0.327 0.000 2.471 39 H HA 0.350 4.906 4.556 -0.000 0.000 0.234 39 H C -2.644 172.483 175.328 -0.334 0.000 1.388 39 H CA -2.379 53.471 56.048 -0.330 0.000 1.198 39 H CB -0.739 28.741 29.762 -0.469 0.000 1.714 39 H HN 0.205 nan 8.280 nan 0.000 0.536 40 P HA 0.018 nan 4.420 nan 0.000 0.270 40 P C 0.226 177.346 177.300 -0.299 0.000 1.223 40 P CA 0.005 62.798 63.100 -0.511 0.000 0.785 40 P CB 0.958 32.155 31.700 -0.839 0.000 0.923 41 D N 1.493 121.761 120.400 -0.221 0.000 2.389 41 D HA 0.043 4.683 4.640 -0.000 0.000 0.247 41 D C -0.056 176.169 176.300 -0.126 0.000 1.128 41 D CA -0.012 53.915 54.000 -0.121 0.000 0.884 41 D CB 0.117 40.860 40.800 -0.094 0.000 1.194 41 D HN 0.140 nan 8.370 nan 0.000 0.441 42 K N 2.767 123.124 120.400 -0.071 0.000 3.278 42 K HA -0.170 4.150 4.320 -0.000 0.000 0.270 42 K C 0.966 177.479 176.600 -0.145 0.000 0.955 42 K CA 0.594 56.827 56.287 -0.090 0.000 0.723 42 K CB -1.920 30.537 32.500 -0.072 0.000 1.382 42 K HN 0.556 nan 8.250 nan 0.000 0.461 43 L N -0.331 120.790 121.223 -0.169 0.000 2.191 43 L HA -0.104 4.235 4.340 -0.000 0.000 0.212 43 L C 2.159 178.992 176.870 -0.062 0.000 1.103 43 L CA 2.089 56.846 54.840 -0.138 0.000 0.769 43 L CB -0.412 41.614 42.059 -0.054 0.000 0.908 43 L HN 0.345 nan 8.230 nan 0.000 0.438 44 E N 0.158 120.114 120.200 -0.406 0.000 2.274 44 E HA -0.184 4.166 4.350 -0.000 0.000 0.194 44 E C 1.375 177.922 176.600 -0.088 0.000 0.996 44 E CA 1.136 57.254 56.400 -0.471 0.000 0.840 44 E CB -0.309 28.547 29.700 -1.407 0.000 0.772 44 E HN 0.726 nan 8.360 nan 0.000 0.491 45 E N 1.235 121.386 120.200 -0.082 0.000 2.216 45 E HA 0.053 4.403 4.350 -0.000 0.000 0.192 45 E C 1.909 178.531 176.600 0.036 0.000 0.973 45 E CA 0.292 56.688 56.400 -0.007 0.000 0.851 45 E CB 0.002 29.680 29.700 -0.036 0.000 0.804 45 E HN 0.317 nan 8.360 nan 0.000 0.477 46 K N 0.537 120.971 120.400 0.056 0.000 2.057 46 K HA -0.062 4.258 4.320 -0.000 0.000 0.206 46 K C 2.063 178.789 176.600 0.210 0.000 1.050 46 K CA 0.780 57.136 56.287 0.116 0.000 0.935 46 K CB -0.281 32.272 32.500 0.087 0.000 0.715 46 K HN 0.014 nan 8.250 nan 0.000 0.439 47 F N 3.119 123.159 119.950 0.149 0.000 2.063 47 F HA -0.209 4.318 4.527 -0.000 0.000 0.298 47 F C -0.951 174.723 175.800 -0.210 0.000 1.109 47 F CA 1.642 59.617 58.000 -0.042 0.000 1.212 47 F CB -0.692 38.160 39.000 -0.246 0.000 0.973 47 F HN 0.027 nan 8.300 nan 0.000 0.480 48 P HA -0.167 nan 4.420 nan 0.000 0.221 48 P C 0.973 178.132 177.300 -0.236 0.000 1.150 48 P CA 1.613 64.534 63.100 -0.298 0.000 0.800 48 P CB -0.225 31.468 31.700 -0.012 0.000 0.787 49 Q N 0.141 119.860 119.800 -0.135 0.000 2.046 49 Q HA -0.079 4.261 4.340 -0.000 0.000 0.200 49 Q C 2.205 178.116 176.000 -0.148 0.000 0.975 49 Q CA 1.945 57.685 55.803 -0.104 0.000 0.836 49 Q CB -0.692 28.019 28.738 -0.044 0.000 0.896 49 Q HN 0.252 nan 8.270 nan 0.000 0.428 50 V N -2.829 116.981 119.914 -0.172 0.000 3.235 50 V HA 0.284 4.404 4.120 -0.000 0.000 0.259 50 V C 1.696 177.611 176.094 -0.300 0.000 1.133 50 V CA 0.901 63.099 62.300 -0.169 0.000 1.128 50 V CB -0.317 31.478 31.823 -0.047 0.000 0.757 50 V HN 0.201 nan 8.190 nan 0.000 0.469 51 A N -0.015 122.500 122.820 -0.509 0.000 2.261 51 A HA 0.673 4.993 4.320 -0.000 0.000 0.208 51 A C 1.943 179.319 177.584 -0.347 0.000 1.223 51 A CA 1.031 52.730 52.037 -0.562 0.000 0.833 51 A CB -0.494 17.905 19.000 -1.000 0.000 0.830 51 A HN 0.919 nan 8.150 nan 0.000 0.483 52 A N -0.937 121.732 122.820 -0.252 0.000 2.138 52 A HA 0.186 4.506 4.320 -0.000 0.000 0.203 52 A C 1.764 179.273 177.584 -0.125 0.000 1.286 52 A CA 1.115 53.052 52.037 -0.167 0.000 0.929 52 A CB -0.478 18.439 19.000 -0.139 0.000 0.975 52 A HN 0.660 nan 8.150 nan 0.000 0.480 53 T N -2.813 111.667 114.554 -0.123 0.000 3.500 53 T HA 0.394 4.744 4.350 -0.000 0.000 0.244 53 T C 1.475 176.116 174.700 -0.100 0.000 0.962 53 T CA 1.032 63.077 62.100 -0.092 0.000 0.932 53 T CB -0.709 68.116 68.868 -0.072 0.000 1.096 53 T HN 1.539 nan 8.240 nan 0.000 0.617 54 G N 1.478 110.207 108.800 -0.119 0.000 2.771 54 G HA2 -0.427 3.533 3.960 -0.000 0.000 0.239 54 G HA3 -0.427 3.533 3.960 -0.000 0.000 0.239 54 G C 0.369 175.184 174.900 -0.142 0.000 1.087 54 G CA 0.721 45.749 45.100 -0.120 0.000 0.712 54 G HN 0.754 nan 8.290 nan 0.000 0.541 55 D N 1.373 121.694 120.400 -0.132 0.000 1.918 55 D HA 0.379 5.019 4.640 -0.000 0.000 0.238 55 D C 1.100 177.266 176.300 -0.225 0.000 1.240 55 D CA 2.564 56.482 54.000 -0.137 0.000 0.940 55 D CB -0.295 40.453 40.800 -0.086 0.000 1.481 55 D HN 1.818 nan 8.370 nan 0.000 0.541 56 G N -0.697 107.952 108.800 -0.252 0.000 2.663 56 G HA2 -0.089 3.871 3.960 -0.000 0.000 0.686 56 G HA3 -0.089 3.871 3.960 -0.000 0.000 0.686 56 G C -2.672 171.922 174.900 -0.511 0.000 1.288 56 G CA -0.247 44.565 45.100 -0.479 0.000 0.836 56 G HN 0.534 nan 8.290 nan 0.000 0.584 57 P HA 0.264 nan 4.420 nan 0.000 0.273 57 P C 0.174 177.288 177.300 -0.309 0.000 1.250 57 P CA -0.057 62.639 63.100 -0.673 0.000 0.793 57 P CB 0.771 31.810 31.700 -1.101 0.000 1.011 58 D N -0.099 120.179 120.400 -0.203 0.000 2.137 58 D HA 0.046 4.686 4.640 -0.000 0.000 0.202 58 D C 0.779 177.013 176.300 -0.109 0.000 0.970 58 D CA 1.414 55.338 54.000 -0.127 0.000 0.837 58 D CB 0.251 40.988 40.800 -0.105 0.000 0.981 58 D HN 0.348 nan 8.370 nan 0.000 0.475 59 I N 0.585 121.094 120.570 -0.102 0.000 2.608 59 I HA 0.376 4.546 4.170 -0.000 0.000 0.295 59 I C -0.677 175.425 176.117 -0.024 0.000 1.049 59 I CA -0.895 60.368 61.300 -0.062 0.000 1.063 59 I CB 3.299 41.310 38.000 0.018 0.000 1.248 59 I HN -0.208 nan 8.210 nan 0.000 0.424 60 I N 4.513 125.036 120.570 -0.080 0.000 2.533 60 I HA 0.489 4.659 4.170 -0.000 0.000 0.290 60 I C -1.660 174.604 176.117 0.244 0.000 1.056 60 I CA -0.399 60.943 61.300 0.069 0.000 1.057 60 I CB 1.601 39.394 38.000 -0.346 0.000 1.240 60 I HN 0.367 nan 8.210 nan 0.000 0.423 61 F N 7.763 127.920 119.950 0.345 0.000 2.427 61 F HA 0.530 5.057 4.527 -0.000 0.000 0.346 61 F C -0.454 175.619 175.800 0.454 0.000 1.120 61 F CA -0.090 58.125 58.000 0.358 0.000 1.033 61 F CB 1.259 40.410 39.000 0.252 0.000 1.126 61 F HN 0.438 nan 8.300 nan 0.000 0.462 62 W N 2.166 123.550 121.300 0.139 0.000 3.059 62 W HA 0.590 5.250 4.660 -0.000 0.000 0.329 62 W C -1.245 175.059 176.519 -0.359 0.000 1.246 62 W CA -1.334 55.963 57.345 -0.079 0.000 1.190 62 W CB 1.481 30.936 29.460 -0.009 0.000 1.423 62 W HN 0.597 nan 8.180 nan 0.000 0.571 63 A N 2.815 125.210 122.820 -0.709 0.000 2.587 63 A HA -0.093 4.226 4.320 -0.000 0.000 0.233 63 A C 1.414 178.722 177.584 -0.461 0.000 1.049 63 A CA 1.283 53.040 52.037 -0.467 0.000 0.754 63 A CB -0.180 18.539 19.000 -0.469 0.000 0.977 63 A HN 0.779 nan 8.150 nan 0.000 0.509 64 H N 1.823 120.675 119.070 -0.362 0.000 2.457 64 H HA -0.142 4.414 4.556 0.000 0.000 0.294 64 H C 1.015 176.238 175.328 -0.175 0.000 1.064 64 H CA 1.519 57.370 56.048 -0.328 0.000 1.330 64 H CB -0.312 29.379 29.762 -0.119 0.000 1.395 64 H HN 0.787 nan 8.280 nan 0.000 0.541 65 D N 1.278 121.061 120.400 -1.028 0.000 2.178 65 D HA -0.179 4.461 4.640 -0.000 0.000 0.202 65 D C 2.274 178.391 176.300 -0.306 0.000 0.974 65 D CA 0.763 54.350 54.000 -0.688 0.000 0.841 65 D CB -0.538 39.878 40.800 -0.639 0.000 0.953 65 D HN 0.284 nan 8.370 nan 0.000 0.478 66 R N -0.073 120.278 120.500 -0.248 0.000 2.148 66 R HA 0.061 4.401 4.340 -0.000 0.000 0.227 66 R C 2.173 178.227 176.300 -0.411 0.000 1.103 66 R CA 0.670 56.600 56.100 -0.284 0.000 0.983 66 R CB -0.876 29.302 30.300 -0.203 0.000 0.874 66 R HN 0.246 nan 8.270 nan 0.000 0.451 67 F N -0.955 118.760 119.950 -0.391 0.000 2.202 67 F HA -0.109 4.418 4.527 -0.000 0.000 0.301 67 F C 2.266 177.917 175.800 -0.249 0.000 1.082 67 F CA 0.402 58.238 58.000 -0.273 0.000 1.313 67 F CB -0.298 38.693 39.000 -0.016 0.000 1.024 67 F HN 0.330 nan 8.300 nan 0.000 0.495 68 G N 0.289 109.058 108.800 -0.051 0.000 2.418 68 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.217 68 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.217 68 G C 1.875 176.500 174.900 -0.459 0.000 1.158 68 G CA 0.840 45.779 45.100 -0.267 0.000 0.771 68 G HN 0.452 nan 8.290 nan 0.000 0.545 69 G N -0.000 108.654 108.800 -0.243 0.000 2.469 69 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.219 69 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.219 69 G C 1.623 176.497 174.900 -0.043 0.000 1.150 69 G CA 0.962 45.969 45.100 -0.155 0.000 0.763 69 G HN 0.566 nan 8.290 nan 0.000 0.561 70 Y N 0.713 120.972 120.300 -0.069 0.000 2.200 70 Y HA 0.008 4.558 4.550 -0.000 0.000 0.290 70 Y C 3.259 179.078 175.900 -0.134 0.000 1.137 70 Y CA 0.230 58.305 58.100 -0.041 0.000 1.163 70 Y CB -0.049 38.416 38.460 0.009 0.000 0.988 70 Y HN 0.294 nan 8.280 nan 0.000 0.518 71 A N -0.090 122.666 122.820 -0.106 0.000 1.969 71 A HA -0.239 4.081 4.320 -0.000 0.000 0.218 71 A C 2.013 179.459 177.584 -0.229 0.000 1.169 71 A CA 1.558 53.467 52.037 -0.214 0.000 0.635 71 A CB -0.581 18.227 19.000 -0.321 0.000 0.810 71 A HN 0.335 nan 8.150 nan 0.000 0.445 72 Q N 0.534 120.113 119.800 -0.368 0.000 2.135 72 Q HA -0.078 4.262 4.340 -0.000 0.000 0.204 72 Q C 1.864 177.861 176.000 -0.006 0.000 0.981 72 Q CA 2.132 57.874 55.803 -0.101 0.000 0.856 72 Q CB -0.493 28.210 28.738 -0.058 0.000 0.902 72 Q HN 0.528 nan 8.270 nan 0.000 0.425 73 S N -1.173 114.519 115.700 -0.013 0.000 2.593 73 S HA 0.278 4.748 4.470 -0.000 0.000 0.217 73 S C 0.943 175.534 174.600 -0.014 0.000 0.966 73 S CA 0.493 58.692 58.200 -0.001 0.000 0.914 73 S CB 0.147 63.352 63.200 0.009 0.000 0.776 73 S HN 0.635 nan 8.310 nan 0.000 0.523 74 G N 1.384 110.179 108.800 -0.009 0.000 2.147 74 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.244 74 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.244 74 G C 0.508 175.388 174.900 -0.034 0.000 1.005 74 G CA 0.307 45.400 45.100 -0.012 0.000 0.713 74 G HN 0.522 nan 8.290 nan 0.000 0.515 75 L N -0.960 120.244 121.223 -0.031 0.000 2.509 75 L HA 0.392 4.732 4.340 -0.000 0.000 0.222 75 L C 1.281 178.152 176.870 0.001 0.000 1.123 75 L CA 0.366 55.168 54.840 -0.063 0.000 0.856 75 L CB 0.000 41.999 42.059 -0.101 0.000 0.985 75 L HN 0.212 nan 8.230 nan 0.000 0.456 76 L N -0.114 121.106 121.223 -0.006 0.000 2.334 76 L HA 0.611 4.951 4.340 -0.000 0.000 0.276 76 L C 0.256 177.110 176.870 -0.028 0.000 1.014 76 L CA -0.641 54.174 54.840 -0.042 0.000 0.815 76 L CB 1.815 43.806 42.059 -0.114 0.000 1.268 76 L HN -0.100 nan 8.230 nan 0.000 0.428 77 A N 1.729 124.532 122.820 -0.027 0.000 2.351 77 A HA 0.228 4.548 4.320 -0.000 0.000 0.257 77 A C -0.009 177.573 177.584 -0.003 0.000 1.087 77 A CA -0.309 51.722 52.037 -0.011 0.000 0.798 77 A CB 0.396 19.393 19.000 -0.005 0.000 1.033 77 A HN 0.792 nan 8.150 nan 0.000 0.488 78 E N 0.908 121.111 120.200 0.005 0.000 2.376 78 E HA 0.286 4.636 4.350 -0.000 0.000 0.266 78 E C -0.073 176.520 176.600 -0.011 0.000 1.009 78 E CA -0.193 56.209 56.400 0.004 0.000 0.902 78 E CB 0.168 29.872 29.700 0.007 0.000 0.972 78 E HN 0.523 nan 8.360 nan 0.000 0.439 79 I N 1.422 121.966 120.570 -0.043 0.000 2.677 79 I HA 0.388 4.558 4.170 -0.000 0.000 0.305 79 I C 0.206 176.267 176.117 -0.092 0.000 0.988 79 I CA -0.654 60.600 61.300 -0.078 0.000 1.260 79 I CB 1.798 39.641 38.000 -0.262 0.000 1.410 79 I HN 0.464 nan 8.210 nan 0.000 0.523 80 T N 0.646 115.169 114.554 -0.052 0.000 3.516 80 T HA 0.438 4.788 4.350 -0.000 0.000 0.245 80 T C -2.353 172.327 174.700 -0.033 0.000 1.077 80 T CA -1.274 60.798 62.100 -0.046 0.000 1.222 80 T CB -0.390 68.473 68.868 -0.009 0.000 1.045 80 T HN 0.562 nan 8.240 nan 0.000 0.585 81 P HA 0.240 nan 4.420 nan 0.000 0.271 81 P C -0.139 177.165 177.300 0.006 0.000 1.216 81 P CA -0.033 63.073 63.100 0.011 0.000 0.776 81 P CB 0.804 32.576 31.700 0.120 0.000 0.881 82 D N 2.046 122.485 120.400 0.065 0.000 2.384 82 D HA 0.018 4.658 4.640 -0.000 0.000 0.244 82 D C 1.051 177.382 176.300 0.051 0.000 1.251 82 D CA -0.195 53.833 54.000 0.046 0.000 0.961 82 D CB 0.610 41.444 40.800 0.058 0.000 1.116 82 D HN 0.172 nan 8.370 nan 0.000 0.484 83 K N -0.163 120.245 120.400 0.014 0.000 2.155 83 K HA -0.022 4.298 4.320 -0.000 0.000 0.203 83 K C 1.990 178.603 176.600 0.023 0.000 1.052 83 K CA 1.018 57.297 56.287 -0.014 0.000 0.948 83 K CB -0.440 32.046 32.500 -0.025 0.000 0.728 83 K HN 0.553 nan 8.250 nan 0.000 0.448 84 A N 1.319 124.171 122.820 0.053 0.000 1.917 84 A HA -0.209 4.111 4.320 -0.000 0.000 0.219 84 A C 2.038 179.680 177.584 0.096 0.000 1.182 84 A CA 1.466 53.541 52.037 0.065 0.000 0.633 84 A CB -0.719 18.324 19.000 0.072 0.000 0.819 84 A HN 0.338 nan 8.150 nan 0.000 0.448 85 F N 0.379 120.361 119.950 0.053 0.000 2.163 85 F HA -0.127 4.400 4.527 -0.000 0.000 0.297 85 F C 2.503 178.412 175.800 0.182 0.000 1.094 85 F CA 1.959 60.030 58.000 0.118 0.000 1.290 85 F CB -0.388 38.706 39.000 0.157 0.000 1.017 85 F HN 0.298 nan 8.300 nan 0.000 0.483 86 Q N 0.122 120.027 119.800 0.174 0.000 2.112 86 Q HA -0.264 4.076 4.340 -0.000 0.000 0.206 86 Q C 1.691 177.781 176.000 0.149 0.000 0.987 86 Q CA 1.929 57.760 55.803 0.046 0.000 0.858 86 Q CB -0.418 28.117 28.738 -0.338 0.000 0.905 86 Q HN 0.392 nan 8.270 nan 0.000 0.420 87 D N 0.415 120.832 120.400 0.029 0.000 2.265 87 D HA -0.134 4.506 4.640 -0.000 0.000 0.208 87 D C 1.214 177.481 176.300 -0.054 0.000 0.977 87 D CA 1.124 55.131 54.000 0.010 0.000 0.871 87 D CB -0.032 40.764 40.800 -0.007 0.000 0.925 87 D HN 0.232 nan 8.370 nan 0.000 0.485 88 K N -0.671 119.636 120.400 -0.155 0.000 2.366 88 K HA 0.027 4.347 4.320 -0.000 0.000 0.198 88 K C 0.135 176.587 176.600 -0.247 0.000 1.044 88 K CA 0.197 56.336 56.287 -0.247 0.000 0.973 88 K CB 0.405 32.653 32.500 -0.421 0.000 0.767 88 K HN 0.032 nan 8.250 nan 0.000 0.475 89 L N 0.095 121.236 121.223 -0.138 0.000 2.334 89 L HA 0.276 4.616 4.340 -0.000 0.000 0.273 89 L C -0.471 176.310 176.870 -0.149 0.000 1.013 89 L CA -0.861 53.861 54.840 -0.196 0.000 0.816 89 L CB 0.759 42.642 42.059 -0.293 0.000 1.278 89 L HN -0.032 nan 8.230 nan 0.000 0.431 90 Y N 3.307 123.567 120.300 -0.067 0.000 2.810 90 Y HA -0.058 4.492 4.550 -0.000 0.000 0.332 90 Y C -1.226 174.705 175.900 0.051 0.000 1.243 90 Y CA -0.527 57.597 58.100 0.039 0.000 1.537 90 Y CB -0.085 38.459 38.460 0.140 0.000 1.265 90 Y HN 0.561 nan 8.280 nan 0.000 0.572 91 P HA -0.249 nan 4.420 nan 0.000 0.216 91 P C 1.347 178.856 177.300 0.349 0.000 1.150 91 P CA 1.662 64.992 63.100 0.382 0.000 0.843 91 P CB -0.125 31.762 31.700 0.312 0.000 0.787 92 F N -0.304 119.755 119.950 0.181 0.000 2.325 92 F HA -0.059 4.468 4.527 -0.000 0.000 0.299 92 F C 1.870 177.717 175.800 0.078 0.000 1.090 92 F CA 1.472 59.548 58.000 0.128 0.000 1.392 92 F CB -2.287 36.764 39.000 0.085 0.000 1.053 92 F HN -0.114 nan 8.300 nan 0.000 0.521 93 T N -2.982 111.134 114.554 -0.731 0.000 2.821 93 T HA -0.238 4.112 4.350 -0.000 0.000 0.267 93 T C 1.599 176.087 174.700 -0.355 0.000 1.046 93 T CA 1.294 62.976 62.100 -0.696 0.000 1.139 93 T CB -1.355 67.070 68.868 -0.738 0.000 0.871 93 T HN 0.568 nan 8.240 nan 0.000 0.454 94 W N 2.128 123.393 121.300 -0.057 0.000 2.364 94 W HA -0.006 4.654 4.660 -0.000 0.000 0.281 94 W C 2.022 178.564 176.519 0.038 0.000 1.219 94 W CA 0.425 57.776 57.345 0.009 0.000 1.220 94 W CB -0.180 29.300 29.460 0.034 0.000 1.127 94 W HN 0.268 nan 8.180 nan 0.000 0.556 95 D N -0.104 120.442 120.400 0.243 0.000 2.183 95 D HA -0.110 4.530 4.640 -0.000 0.000 0.203 95 D C 2.217 178.621 176.300 0.174 0.000 0.969 95 D CA 1.502 55.644 54.000 0.236 0.000 0.842 95 D CB -0.754 40.206 40.800 0.267 0.000 0.957 95 D HN 0.129 nan 8.370 nan 0.000 0.484 96 A N 0.714 123.556 122.820 0.036 0.000 2.024 96 A HA -0.121 4.199 4.320 -0.000 0.000 0.220 96 A C 1.937 179.595 177.584 0.122 0.000 1.164 96 A CA 1.522 53.509 52.037 -0.084 0.000 0.643 96 A CB -0.252 18.475 19.000 -0.455 0.000 0.806 96 A HN 0.240 nan 8.150 nan 0.000 0.451 97 V N -3.369 116.655 119.914 0.184 0.000 3.006 97 V HA 0.363 4.483 4.120 -0.000 0.000 0.357 97 V C 0.048 176.311 176.094 0.283 0.000 1.377 97 V CA -0.777 61.682 62.300 0.265 0.000 1.198 97 V CB -0.613 31.358 31.823 0.247 0.000 1.216 97 V HN 0.340 nan 8.190 nan 0.000 0.520 98 R N 0.884 121.549 120.500 0.274 0.000 2.368 98 R HA 0.573 4.913 4.340 -0.000 0.000 0.302 98 R C -1.616 174.866 176.300 0.304 0.000 1.002 98 R CA -0.459 55.788 56.100 0.246 0.000 0.929 98 R CB 1.890 32.310 30.300 0.201 0.000 1.073 98 R HN 0.494 nan 8.270 nan 0.000 0.464 99 Y N 1.910 122.291 120.300 0.135 0.000 2.354 99 Y HA 0.097 4.646 4.550 -0.000 0.000 0.330 99 Y C -0.426 175.527 175.900 0.088 0.000 1.011 99 Y CA -0.886 57.288 58.100 0.124 0.000 1.099 99 Y CB 1.330 39.863 38.460 0.122 0.000 1.179 99 Y HN 0.782 nan 8.280 nan 0.000 0.442 100 N N 4.159 122.634 118.700 -0.375 0.000 2.714 100 N HA -0.216 4.524 4.740 -0.000 0.000 0.252 100 N C 0.861 176.339 175.510 -0.053 0.000 1.014 100 N CA 1.976 54.904 53.050 -0.204 0.000 0.735 100 N CB -0.919 37.485 38.487 -0.139 0.000 0.924 100 N HN 1.279 nan 8.380 nan 0.000 0.540 101 G N -1.726 107.059 108.800 -0.025 0.000 2.320 101 G HA2 -0.368 3.592 3.960 -0.000 0.000 0.242 101 G HA3 -0.368 3.592 3.960 -0.000 0.000 0.242 101 G C 0.063 174.979 174.900 0.027 0.000 1.033 101 G CA 0.720 45.819 45.100 -0.000 0.000 0.620 101 G HN 0.509 nan 8.290 nan 0.000 0.517 102 K N 0.652 121.086 120.400 0.056 0.000 2.159 102 K HA 0.677 4.997 4.320 -0.000 0.000 0.266 102 K C 0.392 177.046 176.600 0.089 0.000 0.975 102 K CA -0.770 55.552 56.287 0.058 0.000 0.865 102 K CB 1.774 34.315 32.500 0.069 0.000 1.087 102 K HN 0.187 nan 8.250 nan 0.000 0.446 103 L N 4.673 125.925 121.223 0.048 0.000 2.410 103 L HA 0.091 4.431 4.340 -0.000 0.000 0.273 103 L C 0.678 177.586 176.870 0.064 0.000 1.144 103 L CA -0.031 54.852 54.840 0.072 0.000 0.863 103 L CB 0.039 42.093 42.059 -0.008 0.000 1.140 103 L HN 0.706 nan 8.230 nan 0.000 0.463 104 I N 0.308 120.949 120.570 0.118 0.000 4.050 104 I HA 0.672 4.842 4.170 -0.000 0.000 0.327 104 I C 0.211 176.371 176.117 0.072 0.000 1.473 104 I CA -0.153 61.195 61.300 0.080 0.000 1.124 104 I CB 0.546 38.608 38.000 0.103 0.000 1.129 104 I HN 0.440 nan 8.210 nan 0.000 0.428 105 A N -0.244 122.644 122.820 0.113 0.000 2.567 105 A HA 0.715 5.035 4.320 -0.000 0.000 0.291 105 A C -2.053 175.609 177.584 0.130 0.000 1.048 105 A CA -0.538 51.608 52.037 0.182 0.000 0.661 105 A CB 0.465 19.735 19.000 0.450 0.000 1.288 105 A HN 0.105 nan 8.150 nan 0.000 0.424 106 Y N 0.865 121.259 120.300 0.157 0.000 2.326 106 Y HA 0.484 5.034 4.550 -0.000 0.000 0.337 106 Y C -2.173 173.709 175.900 -0.029 0.000 1.023 106 Y CA -2.097 56.069 58.100 0.111 0.000 1.143 106 Y CB 1.072 39.601 38.460 0.115 0.000 1.183 106 Y HN 0.391 nan 8.280 nan 0.000 0.485 107 P HA 0.071 nan 4.420 nan 0.000 0.271 107 P C 0.035 177.309 177.300 -0.044 0.000 1.216 107 P CA 0.146 63.165 63.100 -0.135 0.000 0.771 107 P CB 1.145 32.615 31.700 -0.383 0.000 0.864 108 I N 0.827 121.409 120.570 0.019 0.000 3.132 108 I HA 0.350 4.520 4.170 -0.000 0.000 0.255 108 I C 1.008 177.160 176.117 0.059 0.000 1.118 108 I CA 0.412 61.770 61.300 0.095 0.000 1.463 108 I CB -1.162 36.969 38.000 0.217 0.000 1.356 108 I HN 0.298 nan 8.210 nan 0.000 0.463 109 A N 0.486 123.324 122.820 0.030 0.000 2.594 109 A HA 0.756 5.076 4.320 -0.000 0.000 0.291 109 A C -1.375 176.205 177.584 -0.005 0.000 1.105 109 A CA -0.385 51.670 52.037 0.029 0.000 0.694 109 A CB 2.152 21.181 19.000 0.049 0.000 1.291 109 A HN -0.134 nan 8.150 nan 0.000 0.410 110 V N 1.161 121.082 119.914 0.012 0.000 2.709 110 V HA 0.660 4.780 4.120 -0.000 0.000 0.308 110 V C -0.604 175.521 176.094 0.052 0.000 1.062 110 V CA -0.261 62.055 62.300 0.027 0.000 0.901 110 V CB 1.784 33.634 31.823 0.045 0.000 1.003 110 V HN 1.083 nan 8.190 nan 0.000 0.425 111 E N 4.500 124.749 120.200 0.082 0.000 2.314 111 E HA 0.898 5.248 4.350 -0.000 0.000 0.272 111 E C -1.132 175.563 176.600 0.157 0.000 0.884 111 E CA -0.724 55.732 56.400 0.093 0.000 0.753 111 E CB 2.546 32.301 29.700 0.091 0.000 1.213 111 E HN 0.923 nan 8.360 nan 0.000 0.432 112 A N 2.945 125.836 122.820 0.118 0.000 2.601 112 A HA 0.482 4.802 4.320 -0.000 0.000 0.291 112 A C -1.267 176.336 177.584 0.033 0.000 1.075 112 A CA -0.937 51.177 52.037 0.129 0.000 0.671 112 A CB 0.877 19.937 19.000 0.099 0.000 1.277 112 A HN 0.605 nan 8.150 nan 0.000 0.417 113 L N 1.287 122.518 121.223 0.014 0.000 2.461 113 L HA 0.444 4.784 4.340 -0.000 0.000 0.272 113 L C 0.493 177.342 176.870 -0.035 0.000 1.197 113 L CA 0.131 54.944 54.840 -0.045 0.000 0.836 113 L CB 1.044 43.061 42.059 -0.070 0.000 1.105 113 L HN 0.719 nan 8.230 nan 0.000 0.477 114 S N 1.672 117.354 115.700 -0.031 0.000 2.671 114 S HA 0.544 5.014 4.470 -0.000 0.000 0.299 114 S C -0.934 173.642 174.600 -0.040 0.000 1.116 114 S CA -0.691 57.505 58.200 -0.007 0.000 0.912 114 S CB 2.012 65.251 63.200 0.064 0.000 1.130 114 S HN 0.382 nan 8.310 nan 0.000 0.501 115 L N 2.305 123.497 121.223 -0.052 0.000 2.313 115 L HA 0.530 4.870 4.340 -0.000 0.000 0.282 115 L C -1.228 175.637 176.870 -0.008 0.000 1.092 115 L CA 0.299 55.090 54.840 -0.082 0.000 0.831 115 L CB -0.345 41.640 42.059 -0.125 0.000 1.159 115 L HN 0.522 nan 8.230 nan 0.000 0.442 116 I N 6.630 127.145 120.570 -0.092 0.000 2.404 116 I HA 0.368 4.538 4.170 -0.000 0.000 0.293 116 I C -0.995 175.043 176.117 -0.133 0.000 0.992 116 I CA -0.809 60.393 61.300 -0.163 0.000 1.149 116 I CB 1.246 38.984 38.000 -0.436 0.000 1.315 116 I HN 0.656 nan 8.210 nan 0.000 0.446 117 Y N 4.403 124.702 120.300 -0.003 0.000 2.512 117 Y HA 0.506 5.056 4.550 -0.000 0.000 0.348 117 Y C -0.780 175.361 175.900 0.403 0.000 0.990 117 Y CA -1.286 56.939 58.100 0.209 0.000 1.033 117 Y CB 1.075 39.579 38.460 0.074 0.000 1.259 117 Y HN 0.466 nan 8.280 nan 0.000 0.461 118 N N 3.124 122.085 118.700 0.434 0.000 2.406 118 N HA 0.130 4.870 4.740 -0.000 0.000 0.251 118 N C -0.080 175.519 175.510 0.149 0.000 1.069 118 N CA -0.122 53.014 53.050 0.143 0.000 0.947 118 N CB 1.223 39.675 38.487 -0.058 0.000 1.111 118 N HN 0.924 nan 8.380 nan 0.000 0.497 119 K N 1.987 122.407 120.400 0.034 0.000 2.283 119 K HA -0.060 4.260 4.320 -0.000 0.000 0.202 119 K C 0.601 177.246 176.600 0.073 0.000 1.048 119 K CA 0.890 57.239 56.287 0.103 0.000 0.948 119 K CB 0.383 32.885 32.500 0.003 0.000 0.742 119 K HN 0.497 nan 8.250 nan 0.000 0.458 120 D N 1.027 121.442 120.400 0.024 0.000 2.091 120 D HA -0.103 4.537 4.640 -0.000 0.000 0.199 120 D C 1.867 178.177 176.300 0.017 0.000 0.980 120 D CA 1.064 55.067 54.000 0.006 0.000 0.831 120 D CB -0.162 40.624 40.800 -0.023 0.000 0.987 120 D HN 0.092 nan 8.370 nan 0.000 0.460 121 L N -0.502 120.732 121.223 0.019 0.000 2.141 121 L HA -0.039 4.301 4.340 -0.000 0.000 0.209 121 L C 0.692 177.593 176.870 0.053 0.000 1.094 121 L CA 0.458 55.314 54.840 0.027 0.000 0.763 121 L CB 0.154 42.224 42.059 0.019 0.000 0.908 121 L HN 0.013 nan 8.230 nan 0.000 0.437 122 L N 0.078 121.361 121.223 0.099 0.000 2.492 122 L HA 0.341 4.681 4.340 -0.000 0.000 0.259 122 L C -2.151 174.801 176.870 0.136 0.000 1.229 122 L CA -1.188 53.712 54.840 0.101 0.000 0.903 122 L CB 0.989 43.117 42.059 0.115 0.000 1.114 122 L HN -0.274 nan 8.230 nan 0.000 0.494 123 P HA -0.005 nan 4.420 nan 0.000 0.225 123 P C -0.373 176.943 177.300 0.025 0.000 1.156 123 P CA 0.776 63.937 63.100 0.101 0.000 0.787 123 P CB 0.284 32.014 31.700 0.049 0.000 0.802 124 N N 1.042 119.702 118.700 -0.067 0.000 2.626 124 N HA 0.228 4.968 4.740 -0.000 0.000 0.249 124 N C -2.564 172.802 175.510 -0.241 0.000 1.021 124 N CA -1.183 51.773 53.050 -0.156 0.000 0.886 124 N CB 1.804 40.234 38.487 -0.096 0.000 1.149 124 N HN 0.131 nan 8.380 nan 0.000 0.517 125 P HA 0.208 nan 4.420 nan 0.000 0.272 125 P C -2.570 174.561 177.300 -0.281 0.000 1.223 125 P CA -0.846 61.985 63.100 -0.449 0.000 0.784 125 P CB -0.009 31.183 31.700 -0.848 0.000 0.923 126 P HA 0.134 nan 4.420 nan 0.000 0.271 126 P C 0.415 177.600 177.300 -0.192 0.000 1.218 126 P CA -0.105 62.892 63.100 -0.171 0.000 0.780 126 P CB 0.940 32.551 31.700 -0.147 0.000 0.901 127 K N -0.018 120.295 120.400 -0.145 0.000 2.356 127 K HA 0.087 4.407 4.320 -0.000 0.000 0.195 127 K C 0.942 177.472 176.600 -0.117 0.000 1.037 127 K CA 0.774 56.982 56.287 -0.132 0.000 1.014 127 K CB 0.009 32.453 32.500 -0.094 0.000 0.815 127 K HN 0.660 nan 8.250 nan 0.000 0.507 128 T N -3.916 110.577 114.554 -0.102 0.000 2.876 128 T HA 0.283 4.633 4.350 -0.000 0.000 0.289 128 T C 0.467 175.149 174.700 -0.031 0.000 1.014 128 T CA -0.878 61.202 62.100 -0.032 0.000 0.986 128 T CB 1.043 69.916 68.868 0.009 0.000 1.021 128 T HN 0.106 nan 8.240 nan 0.000 0.458 129 W N 1.077 122.344 121.300 -0.054 0.000 2.363 129 W HA 0.070 4.730 4.660 0.000 0.000 0.296 129 W C 2.143 178.694 176.519 0.053 0.000 1.212 129 W CA 0.910 58.218 57.345 -0.061 0.000 1.260 129 W CB -0.190 29.080 29.460 -0.317 0.000 1.131 129 W HN 0.806 nan 8.180 nan 0.000 0.530 130 E N 0.089 120.429 120.200 0.233 0.000 2.267 130 E HA -0.214 4.136 4.350 -0.000 0.000 0.197 130 E C 1.582 178.336 176.600 0.256 0.000 0.998 130 E CA 1.286 57.867 56.400 0.302 0.000 0.830 130 E CB -0.247 29.550 29.700 0.161 0.000 0.751 130 E HN 0.335 nan 8.360 nan 0.000 0.491 131 E N -0.388 119.901 120.200 0.148 0.000 2.358 131 E HA -0.050 4.300 4.350 -0.000 0.000 0.195 131 E C 1.528 178.162 176.600 0.058 0.000 1.010 131 E CA 0.223 56.665 56.400 0.071 0.000 0.856 131 E CB 0.093 29.797 29.700 0.006 0.000 0.795 131 E HN 0.308 nan 8.360 nan 0.000 0.504 132 I N 0.830 121.473 120.570 0.122 0.000 2.439 132 I HA -0.137 4.033 4.170 -0.000 0.000 0.251 132 I C -0.999 175.069 176.117 -0.082 0.000 1.139 132 I CA 0.595 61.929 61.300 0.058 0.000 1.438 132 I CB -0.691 37.402 38.000 0.156 0.000 1.085 132 I HN 0.073 nan 8.210 nan 0.000 0.427 133 P HA -0.117 nan 4.420 nan 0.000 0.216 133 P C 1.481 178.603 177.300 -0.297 0.000 1.153 133 P CA 1.496 64.273 63.100 -0.538 0.000 0.844 133 P CB 0.043 31.579 31.700 -0.273 0.000 0.787 134 A N -0.668 122.093 122.820 -0.098 0.000 1.930 134 A HA -0.141 4.179 4.320 -0.000 0.000 0.217 134 A C 2.082 179.642 177.584 -0.040 0.000 1.175 134 A CA 1.159 53.172 52.037 -0.039 0.000 0.627 134 A CB -1.611 17.386 19.000 -0.005 0.000 0.815 134 A HN 0.120 nan 8.150 nan 0.000 0.443 135 L N 0.472 121.667 121.223 -0.047 0.000 2.046 135 L HA -0.156 4.184 4.340 -0.000 0.000 0.208 135 L C 1.872 178.726 176.870 -0.026 0.000 1.077 135 L CA 2.708 57.530 54.840 -0.031 0.000 0.747 135 L CB -0.780 41.262 42.059 -0.029 0.000 0.896 135 L HN 0.514 nan 8.230 nan 0.000 0.432 136 D N -1.121 119.242 120.400 -0.062 0.000 2.144 136 D HA -0.179 4.461 4.640 -0.000 0.000 0.200 136 D C 2.259 178.582 176.300 0.037 0.000 0.978 136 D CA 1.110 55.103 54.000 -0.012 0.000 0.833 136 D CB 0.053 40.836 40.800 -0.028 0.000 0.961 136 D HN 0.258 nan 8.370 nan 0.000 0.470 137 R N 0.074 120.589 120.500 0.025 0.000 2.096 137 R HA -0.088 4.252 4.340 -0.000 0.000 0.235 137 R C 2.251 178.573 176.300 0.038 0.000 1.127 137 R CA 1.298 57.436 56.100 0.062 0.000 0.968 137 R CB -0.179 30.159 30.300 0.062 0.000 0.861 137 R HN 0.421 nan 8.270 nan 0.000 0.440 138 E N 0.666 120.877 120.200 0.020 0.000 2.051 138 E HA -0.172 4.178 4.350 -0.000 0.000 0.192 138 E C 2.067 178.678 176.600 0.019 0.000 0.991 138 E CA 1.082 57.491 56.400 0.016 0.000 0.799 138 E CB -0.117 29.588 29.700 0.007 0.000 0.748 138 E HN 0.253 nan 8.360 nan 0.000 0.449 139 L N 0.956 122.193 121.223 0.022 0.000 2.093 139 L HA -0.139 4.201 4.340 -0.000 0.000 0.208 139 L C 2.354 179.242 176.870 0.029 0.000 1.085 139 L CA 0.775 55.630 54.840 0.025 0.000 0.755 139 L CB -0.272 41.805 42.059 0.030 0.000 0.904 139 L HN -0.033 nan 8.230 nan 0.000 0.435 140 K N 0.434 120.858 120.400 0.040 0.000 2.103 140 K HA -0.107 4.213 4.320 -0.000 0.000 0.207 140 K C 2.101 178.718 176.600 0.028 0.000 1.048 140 K CA 1.477 57.789 56.287 0.041 0.000 0.930 140 K CB -0.453 32.082 32.500 0.058 0.000 0.716 140 K HN 0.302 nan 8.250 nan 0.000 0.444 141 A N 1.061 123.896 122.820 0.026 0.000 2.121 141 A HA -0.101 4.219 4.320 -0.000 0.000 0.218 141 A C 1.572 179.164 177.584 0.013 0.000 1.154 141 A CA 1.160 53.208 52.037 0.018 0.000 0.679 141 A CB -0.101 18.909 19.000 0.018 0.000 0.795 141 A HN 0.224 nan 8.150 nan 0.000 0.458 142 K N -1.473 118.935 120.400 0.013 0.000 2.399 142 K HA 0.311 4.631 4.320 -0.000 0.000 0.204 142 K C 0.888 177.492 176.600 0.007 0.000 1.023 142 K CA 0.410 56.702 56.287 0.008 0.000 1.127 142 K CB 0.292 32.797 32.500 0.007 0.000 0.856 142 K HN 0.520 nan 8.250 nan 0.000 0.514 143 G N 1.536 110.342 108.800 0.010 0.000 2.159 143 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.256 143 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.256 143 G C 0.056 174.961 174.900 0.009 0.000 0.977 143 G CA 0.353 45.458 45.100 0.008 0.000 0.652 143 G HN 0.103 nan 8.290 nan 0.000 0.531 144 K N -0.180 120.229 120.400 0.015 0.000 2.307 144 K HA 0.872 5.192 4.320 -0.000 0.000 0.239 144 K C 0.315 176.937 176.600 0.035 0.000 1.083 144 K CA 0.076 56.374 56.287 0.019 0.000 0.913 144 K CB 1.392 33.900 32.500 0.013 0.000 1.322 144 K HN 0.773 nan 8.250 nan 0.000 0.514 145 S N -1.948 113.780 115.700 0.046 0.000 2.588 145 S HA 0.618 5.088 4.470 -0.000 0.000 0.275 145 S C 0.411 175.057 174.600 0.076 0.000 1.130 145 S CA -0.297 57.943 58.200 0.067 0.000 0.855 145 S CB 1.779 65.023 63.200 0.073 0.000 1.116 145 S HN 0.520 nan 8.310 nan 0.000 0.472 146 A N 0.573 123.441 122.820 0.080 0.000 1.898 146 A HA 0.496 4.816 4.320 -0.000 0.000 0.214 146 A C 0.538 178.186 177.584 0.107 0.000 1.183 146 A CA 1.056 53.137 52.037 0.073 0.000 0.622 146 A CB -0.539 18.486 19.000 0.042 0.000 0.824 146 A HN 1.258 nan 8.150 nan 0.000 0.444 147 L N -1.045 120.260 121.223 0.136 0.000 2.543 147 L HA 0.659 4.999 4.340 -0.000 0.000 0.265 147 L C -1.396 175.602 176.870 0.213 0.000 0.945 147 L CA -0.103 54.849 54.840 0.187 0.000 0.869 147 L CB 1.684 43.867 42.059 0.207 0.000 1.294 147 L HN 0.269 nan 8.230 nan 0.000 0.405 148 M N 6.339 126.075 119.600 0.227 0.000 2.267 148 M HA 0.639 5.119 4.480 -0.000 0.000 0.289 148 M C -1.417 175.027 176.300 0.241 0.000 1.043 148 M CA -0.434 54.961 55.300 0.158 0.000 0.928 148 M CB 2.001 34.656 32.600 0.091 0.000 1.613 148 M HN 0.606 nan 8.290 nan 0.000 0.450 149 F N 0.081 120.044 119.950 0.021 0.000 2.711 149 F HA 0.596 5.123 4.527 -0.000 0.000 0.313 149 F C -0.729 175.023 175.800 -0.079 0.000 1.141 149 F CA -1.294 56.688 58.000 -0.029 0.000 0.941 149 F CB 0.966 40.015 39.000 0.082 0.000 1.349 149 F HN 0.436 nan 8.300 nan 0.000 0.464 150 N N 1.778 120.394 118.700 -0.140 0.000 2.429 150 N HA 0.142 4.882 4.740 -0.000 0.000 0.271 150 N C 0.094 175.490 175.510 -0.190 0.000 1.272 150 N CA 0.121 52.989 53.050 -0.304 0.000 0.921 150 N CB 0.527 38.589 38.487 -0.708 0.000 1.128 150 N HN 0.815 nan 8.380 nan 0.000 0.481 151 L N 2.203 123.292 121.223 -0.225 0.000 2.585 151 L HA 0.089 4.429 4.340 -0.000 0.000 0.226 151 L C 1.522 178.387 176.870 -0.008 0.000 1.113 151 L CA 0.133 54.874 54.840 -0.165 0.000 0.876 151 L CB 0.075 41.992 42.059 -0.238 0.000 1.072 151 L HN 0.473 nan 8.230 nan 0.000 0.468 152 Q N -0.087 119.717 119.800 0.006 0.000 2.354 152 Q HA 0.106 4.446 4.340 -0.000 0.000 0.203 152 Q C 0.216 176.284 176.000 0.114 0.000 0.933 152 Q CA 0.702 56.533 55.803 0.048 0.000 0.901 152 Q CB 0.405 29.160 28.738 0.028 0.000 1.007 152 Q HN 0.329 nan 8.270 nan 0.000 0.495 153 E N 1.650 121.959 120.200 0.181 0.000 2.145 153 E HA 0.179 4.529 4.350 -0.000 0.000 0.270 153 E C -1.875 174.947 176.600 0.369 0.000 0.906 153 E CA -1.976 54.580 56.400 0.260 0.000 0.761 153 E CB 1.923 31.812 29.700 0.315 0.000 1.116 153 E HN -0.055 nan 8.360 nan 0.000 0.408 154 P HA -0.103 nan 4.420 nan 0.000 0.236 154 P C 1.278 178.788 177.300 0.349 0.000 1.177 154 P CA 0.436 63.768 63.100 0.386 0.000 0.773 154 P CB 0.102 32.093 31.700 0.486 0.000 0.878 155 Y N 0.599 120.764 120.300 -0.224 0.000 2.193 155 Y HA -0.240 4.310 4.550 -0.000 0.000 0.285 155 Y C 1.738 177.653 175.900 0.026 0.000 1.166 155 Y CA 1.788 59.689 58.100 -0.332 0.000 1.181 155 Y CB -0.898 37.213 38.460 -0.582 0.000 0.976 155 Y HN -0.219 nan 8.280 nan 0.000 0.520 156 F N -0.796 119.344 119.950 0.316 0.000 2.335 156 F HA -0.067 4.459 4.527 -0.000 0.000 0.296 156 F C 2.560 178.580 175.800 0.367 0.000 1.091 156 F CA 1.452 59.658 58.000 0.343 0.000 1.399 156 F CB -0.719 38.598 39.000 0.527 0.000 1.067 156 F HN 0.104 nan 8.300 nan 0.000 0.520 157 T N -3.393 111.509 114.554 0.580 0.000 3.057 157 T HA -0.158 4.192 4.350 -0.000 0.000 0.254 157 T C 1.906 176.759 174.700 0.255 0.000 1.094 157 T CA 0.030 62.398 62.100 0.447 0.000 1.088 157 T CB -0.753 68.340 68.868 0.375 0.000 0.934 157 T HN 0.490 nan 8.240 nan 0.000 0.497 158 W N 2.943 124.337 121.300 0.157 0.000 2.305 158 W HA -0.101 4.559 4.660 -0.000 0.000 0.308 158 W C -1.664 174.831 176.519 -0.039 0.000 1.226 158 W CA 1.376 58.791 57.345 0.117 0.000 1.253 158 W CB -1.178 28.441 29.460 0.264 0.000 1.146 158 W HN 0.300 nan 8.180 nan 0.000 0.507 159 P HA -0.216 nan 4.420 nan 0.000 0.216 159 P C 1.766 178.915 177.300 -0.251 0.000 1.150 159 P CA 1.670 64.688 63.100 -0.137 0.000 0.843 159 P CB -0.455 31.237 31.700 -0.013 0.000 0.787 160 L N -1.200 119.823 121.223 -0.332 0.000 2.131 160 L HA 0.012 4.352 4.340 -0.000 0.000 0.206 160 L C 2.155 178.677 176.870 -0.579 0.000 1.087 160 L CA 1.432 55.910 54.840 -0.603 0.000 0.767 160 L CB -1.084 40.376 42.059 -0.998 0.000 0.917 160 L HN -0.163 nan 8.230 nan 0.000 0.441 161 I N -0.042 120.202 120.570 -0.544 0.000 2.264 161 I HA -0.288 3.882 4.170 -0.000 0.000 0.248 161 I C 2.378 178.126 176.117 -0.616 0.000 1.111 161 I CA 1.365 62.330 61.300 -0.559 0.000 1.382 161 I CB -0.446 37.193 38.000 -0.601 0.000 1.060 161 I HN 0.367 nan 8.210 nan 0.000 0.418 162 A N 0.141 122.480 122.820 -0.802 0.000 2.123 162 A HA 0.186 4.506 4.320 -0.000 0.000 0.214 162 A C 2.456 179.884 177.584 -0.260 0.000 1.152 162 A CA 0.938 52.607 52.037 -0.612 0.000 0.728 162 A CB -0.469 18.089 19.000 -0.737 0.000 0.814 162 A HN 0.369 nan 8.150 nan 0.000 0.464 163 A N 0.563 123.258 122.820 -0.209 0.000 1.869 163 A HA -0.274 4.046 4.320 -0.000 0.000 0.218 163 A C 1.745 179.331 177.584 0.004 0.000 1.203 163 A CA 2.216 54.226 52.037 -0.046 0.000 0.638 163 A CB -0.657 18.378 19.000 0.059 0.000 0.831 163 A HN 0.426 nan 8.150 nan 0.000 0.450 164 D N -2.585 117.845 120.400 0.050 0.000 2.319 164 D HA 0.333 4.973 4.640 -0.000 0.000 0.230 164 D C 0.953 177.258 176.300 0.007 0.000 1.094 164 D CA 1.193 55.204 54.000 0.018 0.000 0.856 164 D CB 0.052 40.883 40.800 0.050 0.000 0.915 164 D HN 0.548 nan 8.370 nan 0.000 0.517 165 G N -1.369 107.432 108.800 0.002 0.000 2.672 165 G HA2 -0.079 3.881 3.960 -0.000 0.000 0.197 165 G HA3 -0.079 3.881 3.960 -0.000 0.000 0.197 165 G C 0.736 175.679 174.900 0.072 0.000 0.995 165 G CA -0.228 44.904 45.100 0.054 0.000 0.754 165 G HN 0.484 nan 8.290 nan 0.000 0.505 166 G N 0.726 109.491 108.800 -0.057 0.000 2.353 166 G HA2 0.566 4.526 3.960 -0.000 0.000 0.239 166 G HA3 0.566 4.526 3.960 -0.000 0.000 0.239 166 G C -0.155 174.780 174.900 0.057 0.000 1.295 166 G CA 0.831 45.854 45.100 -0.128 0.000 0.884 166 G HN 1.457 nan 8.290 nan 0.000 0.537 167 Y N -0.493 119.913 120.300 0.175 0.000 2.609 167 Y HA 0.763 5.313 4.550 -0.000 0.000 0.342 167 Y C 0.602 176.723 175.900 0.368 0.000 1.058 167 Y CA -0.797 57.503 58.100 0.334 0.000 1.055 167 Y CB 0.991 39.580 38.460 0.215 0.000 1.292 167 Y HN 0.629 nan 8.280 nan 0.000 0.476 168 A N 1.627 124.658 122.820 0.352 0.000 2.109 168 A HA 0.375 4.695 4.320 -0.000 0.000 0.220 168 A C -0.425 176.817 177.584 -0.570 0.000 1.613 168 A CA 0.305 52.004 52.037 -0.564 0.000 0.620 168 A CB -0.540 17.779 19.000 -1.135 0.000 1.212 168 A HN 0.620 nan 8.150 nan 0.000 0.508 169 F N -0.045 119.868 119.950 -0.062 0.000 2.436 169 F HA 0.500 5.027 4.527 -0.000 0.000 0.340 169 F C 0.297 176.331 175.800 0.391 0.000 1.113 169 F CA -0.879 57.213 58.000 0.153 0.000 1.022 169 F CB 1.483 40.490 39.000 0.012 0.000 1.128 169 F HN 0.113 nan 8.300 nan 0.000 0.466 170 K N 2.367 123.093 120.400 0.542 0.000 2.436 170 K HA 0.029 4.349 4.320 -0.000 0.000 0.275 170 K C -1.558 175.195 176.600 0.254 0.000 0.999 170 K CA 0.178 56.587 56.287 0.204 0.000 0.980 170 K CB 0.186 32.741 32.500 0.091 0.000 0.919 170 K HN 0.519 nan 8.250 nan 0.000 0.484 171 Y N 1.675 121.930 120.300 -0.075 0.000 2.326 171 Y HA 0.533 5.083 4.550 -0.000 0.000 0.329 171 Y C -1.121 174.651 175.900 -0.213 0.000 0.973 171 Y CA -0.036 57.905 58.100 -0.265 0.000 1.162 171 Y CB 0.739 38.971 38.460 -0.379 0.000 1.147 171 Y HN 0.690 nan 8.280 nan 0.000 0.456 172 E N 2.741 122.749 120.200 -0.320 0.000 2.375 172 E HA 0.472 4.822 4.350 -0.000 0.000 0.280 172 E C -0.593 175.852 176.600 -0.258 0.000 0.972 172 E CA -0.622 55.585 56.400 -0.322 0.000 0.782 172 E CB 0.834 30.432 29.700 -0.171 0.000 1.229 172 E HN 0.637 nan 8.360 nan 0.000 0.439 173 N N 0.321 118.873 118.700 -0.246 0.000 2.714 173 N HA -0.189 4.551 4.740 -0.000 0.000 0.252 173 N C 1.121 176.533 175.510 -0.164 0.000 1.014 173 N CA 2.391 55.339 53.050 -0.170 0.000 0.735 173 N CB -1.515 36.905 38.487 -0.111 0.000 0.924 173 N HN 2.177 nan 8.380 nan 0.000 0.540 174 G N -0.784 107.881 108.800 -0.225 0.000 2.212 174 G HA2 -0.378 3.581 3.960 -0.000 0.000 0.267 174 G HA3 -0.378 3.581 3.960 -0.000 0.000 0.267 174 G C 0.088 174.951 174.900 -0.062 0.000 1.002 174 G CA 1.402 46.438 45.100 -0.107 0.000 0.729 174 G HN 0.950 nan 8.290 nan 0.000 0.517 175 K N -1.296 119.047 120.400 -0.095 0.000 2.477 175 K HA 0.653 4.973 4.320 -0.000 0.000 0.255 175 K C -0.984 175.597 176.600 -0.032 0.000 0.952 175 K CA -1.380 54.871 56.287 -0.060 0.000 0.826 175 K CB 1.507 33.960 32.500 -0.078 0.000 1.331 175 K HN 0.004 nan 8.250 nan 0.000 0.437 176 Y N 0.758 121.120 120.300 0.103 0.000 2.336 176 Y HA 0.115 4.665 4.550 -0.000 0.000 0.335 176 Y C 0.002 175.909 175.900 0.011 0.000 1.046 176 Y CA -0.240 57.917 58.100 0.094 0.000 1.198 176 Y CB 1.077 39.550 38.460 0.021 0.000 1.182 176 Y HN 0.638 nan 8.280 nan 0.000 0.502 177 D N 3.886 124.409 120.400 0.204 0.000 2.441 177 D HA 0.174 4.814 4.640 -0.000 0.000 0.221 177 D C 0.592 176.975 176.300 0.138 0.000 1.156 177 D CA 0.005 54.082 54.000 0.129 0.000 0.896 177 D CB 0.448 41.329 40.800 0.134 0.000 1.028 177 D HN 0.555 nan 8.370 nan 0.000 0.509 178 I N 2.764 123.304 120.570 -0.049 0.000 2.916 178 I HA -0.170 4.000 4.170 -0.000 0.000 0.267 178 I C 2.045 178.243 176.117 0.136 0.000 1.263 178 I CA 0.796 61.971 61.300 -0.207 0.000 1.471 178 I CB 0.025 37.805 38.000 -0.366 0.000 1.089 178 I HN 0.230 nan 8.210 nan 0.000 0.468 179 K N -0.085 120.398 120.400 0.138 0.000 2.361 179 K HA -0.018 4.302 4.320 -0.000 0.000 0.196 179 K C 0.431 177.151 176.600 0.200 0.000 1.039 179 K CA 0.399 56.778 56.287 0.153 0.000 1.001 179 K CB 0.073 32.633 32.500 0.100 0.000 0.795 179 K HN 0.117 nan 8.250 nan 0.000 0.495 180 D N 1.350 121.905 120.400 0.259 0.000 2.460 180 D HA 0.137 4.777 4.640 -0.000 0.000 0.232 180 D C -1.241 175.280 176.300 0.368 0.000 1.079 180 D CA -0.453 53.714 54.000 0.278 0.000 0.864 180 D CB 0.996 41.952 40.800 0.260 0.000 1.048 180 D HN -0.286 nan 8.370 nan 0.000 0.523 181 V N 2.992 123.042 119.914 0.227 0.000 2.459 181 V HA 0.621 4.741 4.120 -0.000 0.000 0.295 181 V C 1.310 177.293 176.094 -0.185 0.000 1.029 181 V CA -0.663 61.672 62.300 0.058 0.000 0.874 181 V CB 1.856 33.713 31.823 0.056 0.000 0.985 181 V HN 0.670 nan 8.190 nan 0.000 0.438 182 G N 1.891 110.313 108.800 -0.631 0.000 3.502 182 G HA2 0.180 4.140 3.960 -0.000 0.000 0.267 182 G HA3 0.180 4.140 3.960 -0.000 0.000 0.267 182 G C 0.909 175.485 174.900 -0.540 0.000 1.090 182 G CA 0.660 44.977 45.100 -1.305 0.000 0.795 182 G HN 0.814 nan 8.290 nan 0.000 0.535 183 V N -1.398 118.415 119.914 -0.169 0.000 3.573 183 V HA 0.119 4.239 4.120 -0.000 0.000 0.270 183 V C 1.114 177.182 176.094 -0.044 0.000 1.221 183 V CA 1.257 63.563 62.300 0.009 0.000 1.163 183 V CB 0.197 32.146 31.823 0.211 0.000 0.847 183 V HN 0.262 nan 8.190 nan 0.000 0.468 184 D N 0.650 121.008 120.400 -0.071 0.000 2.501 184 D HA 0.075 4.715 4.640 -0.000 0.000 0.224 184 D C 0.397 176.669 176.300 -0.047 0.000 1.202 184 D CA -0.278 53.694 54.000 -0.046 0.000 0.829 184 D CB -0.680 40.105 40.800 -0.025 0.000 1.023 184 D HN 0.649 nan 8.370 nan 0.000 0.499 185 N N 0.502 119.157 118.700 -0.074 0.000 2.317 185 N HA 0.206 4.946 4.740 -0.000 0.000 0.245 185 N C 1.342 176.842 175.510 -0.017 0.000 1.294 185 N CA 0.151 53.179 53.050 -0.036 0.000 0.924 185 N CB 0.410 38.882 38.487 -0.025 0.000 1.186 185 N HN -0.073 nan 8.380 nan 0.000 0.495 186 A N -0.303 122.520 122.820 0.004 0.000 1.940 186 A HA -0.013 4.307 4.320 -0.000 0.000 0.219 186 A C 2.058 179.649 177.584 0.012 0.000 1.176 186 A CA 1.916 53.959 52.037 0.009 0.000 0.631 186 A CB -1.653 17.355 19.000 0.014 0.000 0.814 186 A HN 0.823 nan 8.150 nan 0.000 0.446 187 G N -0.438 108.368 108.800 0.008 0.000 2.446 187 G HA2 -0.030 3.930 3.960 -0.000 0.000 0.217 187 G HA3 -0.030 3.930 3.960 -0.000 0.000 0.217 187 G C 1.766 176.654 174.900 -0.020 0.000 1.168 187 G CA 1.511 46.617 45.100 0.010 0.000 0.771 187 G HN 0.821 nan 8.290 nan 0.000 0.551 188 A N 0.706 123.484 122.820 -0.069 0.000 1.933 188 A HA 0.012 4.332 4.320 -0.000 0.000 0.218 188 A C 2.321 179.855 177.584 -0.082 0.000 1.175 188 A CA 1.976 53.938 52.037 -0.124 0.000 0.628 188 A CB -0.309 18.612 19.000 -0.132 0.000 0.814 188 A HN 0.405 nan 8.150 nan 0.000 0.444 189 K N -0.217 120.161 120.400 -0.036 0.000 2.057 189 K HA 0.020 4.340 4.320 -0.000 0.000 0.206 189 K C 2.345 178.953 176.600 0.014 0.000 1.050 189 K CA 0.969 57.247 56.287 -0.015 0.000 0.935 189 K CB -0.358 32.142 32.500 -0.000 0.000 0.715 189 K HN 0.410 nan 8.250 nan 0.000 0.439 190 A N 1.465 124.322 122.820 0.062 0.000 1.892 190 A HA -0.177 4.143 4.320 -0.000 0.000 0.218 190 A C 2.437 180.115 177.584 0.157 0.000 1.188 190 A CA 2.244 54.387 52.037 0.177 0.000 0.631 190 A CB -1.397 17.748 19.000 0.241 0.000 0.822 190 A HN 0.452 nan 8.150 nan 0.000 0.447 191 G N -0.789 107.990 108.800 -0.036 0.000 2.394 191 G HA2 -0.033 3.927 3.960 -0.000 0.000 0.215 191 G HA3 -0.033 3.927 3.960 -0.000 0.000 0.215 191 G C 1.473 176.171 174.900 -0.337 0.000 1.165 191 G CA 1.041 45.833 45.100 -0.514 0.000 0.784 191 G HN 0.486 nan 8.290 nan 0.000 0.535 192 L N 1.138 122.248 121.223 -0.188 0.000 2.046 192 L HA -0.000 4.340 4.340 -0.000 0.000 0.208 192 L C 2.838 179.664 176.870 -0.073 0.000 1.077 192 L CA 2.430 57.198 54.840 -0.120 0.000 0.747 192 L CB -0.967 41.048 42.059 -0.074 0.000 0.896 192 L HN 0.168 nan 8.230 nan 0.000 0.432 193 T N -0.686 113.847 114.554 -0.034 0.000 2.720 193 T HA -0.229 4.121 4.350 -0.000 0.000 0.268 193 T C 1.646 176.341 174.700 -0.008 0.000 1.037 193 T CA 1.843 63.941 62.100 -0.003 0.000 1.144 193 T CB -0.546 68.347 68.868 0.041 0.000 0.864 193 T HN 0.378 nan 8.240 nan 0.000 0.444 194 F N 1.208 121.071 119.950 -0.144 0.000 2.126 194 F HA -0.068 4.459 4.527 -0.000 0.000 0.299 194 F C 1.987 177.690 175.800 -0.163 0.000 1.096 194 F CA 0.950 58.848 58.000 -0.170 0.000 1.255 194 F CB -0.296 38.434 39.000 -0.449 0.000 0.997 194 F HN 0.058 nan 8.300 nan 0.000 0.479 195 L N -0.589 120.595 121.223 -0.064 0.000 2.109 195 L HA -0.104 4.235 4.340 -0.000 0.000 0.207 195 L C 2.098 178.921 176.870 -0.078 0.000 1.086 195 L CA 1.307 56.111 54.840 -0.059 0.000 0.760 195 L CB -0.654 41.367 42.059 -0.063 0.000 0.910 195 L HN 0.000 nan 8.230 nan 0.000 0.437 196 V N -0.046 119.819 119.914 -0.080 0.000 2.427 196 V HA -0.260 3.860 4.120 -0.000 0.000 0.248 196 V C 2.159 178.197 176.094 -0.094 0.000 1.051 196 V CA 1.887 64.145 62.300 -0.070 0.000 1.048 196 V CB -0.767 31.025 31.823 -0.051 0.000 0.666 196 V HN 0.467 nan 8.190 nan 0.000 0.456 197 D N 0.061 120.379 120.400 -0.136 0.000 2.144 197 D HA -0.117 4.523 4.640 -0.000 0.000 0.199 197 D C 2.099 178.302 176.300 -0.160 0.000 0.984 197 D CA 1.101 55.004 54.000 -0.161 0.000 0.834 197 D CB -0.200 40.473 40.800 -0.211 0.000 0.955 197 D HN 0.345 nan 8.370 nan 0.000 0.465 198 L N 0.210 121.329 121.223 -0.175 0.000 2.141 198 L HA -0.092 4.248 4.340 -0.000 0.000 0.209 198 L C 2.390 179.238 176.870 -0.036 0.000 1.094 198 L CA 0.597 55.415 54.840 -0.037 0.000 0.763 198 L CB -0.187 41.895 42.059 0.039 0.000 0.908 198 L HN 0.031 nan 8.230 nan 0.000 0.437 199 I N -0.369 120.164 120.570 -0.062 0.000 2.233 199 I HA -0.255 3.915 4.170 -0.000 0.000 0.243 199 I C 2.456 178.518 176.117 -0.091 0.000 1.093 199 I CA 1.238 62.498 61.300 -0.067 0.000 1.380 199 I CB -0.229 37.735 38.000 -0.060 0.000 1.067 199 I HN 0.144 nan 8.210 nan 0.000 0.413 200 K N 0.870 121.214 120.400 -0.093 0.000 2.103 200 K HA -0.158 4.162 4.320 -0.000 0.000 0.207 200 K C 1.336 177.858 176.600 -0.130 0.000 1.048 200 K CA 1.583 57.814 56.287 -0.094 0.000 0.930 200 K CB -0.296 32.157 32.500 -0.079 0.000 0.716 200 K HN 0.396 nan 8.250 nan 0.000 0.444 201 N N 0.533 119.123 118.700 -0.184 0.000 2.383 201 N HA -0.013 4.727 4.740 -0.000 0.000 0.192 201 N C -0.683 174.543 175.510 -0.472 0.000 1.141 201 N CA -0.073 52.795 53.050 -0.303 0.000 0.851 201 N CB 0.413 38.726 38.487 -0.289 0.000 0.976 201 N HN -0.034 nan 8.380 nan 0.000 0.465 202 K N -0.160 120.067 120.400 -0.288 0.000 3.088 202 K HA -0.229 4.091 4.320 -0.000 0.000 0.273 202 K C -0.228 176.243 176.600 -0.214 0.000 1.111 202 K CA 0.757 56.915 56.287 -0.214 0.000 0.803 202 K CB -2.369 30.040 32.500 -0.152 0.000 1.226 202 K HN 0.568 nan 8.250 nan 0.000 0.485 203 H N -1.082 117.983 119.070 -0.008 0.000 2.512 203 H HA 0.250 4.806 4.556 -0.000 0.000 0.279 203 H C 1.051 176.395 175.328 0.025 0.000 0.999 203 H CA 0.686 56.745 56.048 0.017 0.000 1.283 203 H CB 0.330 30.111 29.762 0.031 0.000 1.421 203 H HN 0.275 nan 8.280 nan 0.000 0.554 204 M N 0.031 119.676 119.600 0.076 0.000 2.618 204 M HA 0.255 4.735 4.480 -0.000 0.000 0.281 204 M C -0.892 175.392 176.300 -0.027 0.000 1.267 204 M CA -0.493 54.822 55.300 0.026 0.000 0.845 204 M CB 2.859 35.469 32.600 0.016 0.000 1.732 204 M HN -0.088 nan 8.290 nan 0.000 0.461 205 N N -0.148 118.525 118.700 -0.046 0.000 2.392 205 N HA 0.461 5.201 4.740 -0.000 0.000 0.283 205 N C 0.403 175.872 175.510 -0.068 0.000 1.003 205 N CA -0.297 52.722 53.050 -0.051 0.000 0.892 205 N CB 1.987 40.450 38.487 -0.040 0.000 1.193 205 N HN 0.785 nan 8.380 nan 0.000 0.487 206 A N 1.566 124.351 122.820 -0.059 0.000 2.084 206 A HA -0.186 4.134 4.320 -0.000 0.000 0.221 206 A C 1.072 178.623 177.584 -0.055 0.000 1.161 206 A CA 1.425 53.426 52.037 -0.059 0.000 0.653 206 A CB -0.104 18.870 19.000 -0.043 0.000 0.802 206 A HN 0.650 nan 8.150 nan 0.000 0.457 207 D N -0.695 119.675 120.400 -0.049 0.000 2.339 207 D HA 0.062 4.702 4.640 -0.000 0.000 0.217 207 D C 0.106 176.376 176.300 -0.050 0.000 1.050 207 D CA 0.369 54.345 54.000 -0.040 0.000 0.856 207 D CB -0.178 40.606 40.800 -0.027 0.000 0.922 207 D HN 0.224 nan 8.370 nan 0.000 0.518 208 T N 2.566 117.075 114.554 -0.075 0.000 2.867 208 T HA 0.151 4.501 4.350 -0.000 0.000 0.297 208 T C 0.262 174.903 174.700 -0.097 0.000 0.989 208 T CA -0.058 61.989 62.100 -0.088 0.000 1.159 208 T CB 0.762 69.559 68.868 -0.118 0.000 0.928 208 T HN 0.202 nan 8.240 nan 0.000 0.538 209 D N 1.432 121.792 120.400 -0.068 0.000 2.650 209 D HA 0.169 4.809 4.640 -0.000 0.000 0.255 209 D C 1.041 177.307 176.300 -0.055 0.000 1.135 209 D CA -0.978 52.993 54.000 -0.048 0.000 1.099 209 D CB 0.061 40.861 40.800 0.000 0.000 1.273 209 D HN 0.335 nan 8.370 nan 0.000 0.628 210 Y N 0.508 120.731 120.300 -0.129 0.000 2.097 210 Y HA -0.225 4.325 4.550 -0.000 0.000 0.282 210 Y C 2.505 178.381 175.900 -0.041 0.000 1.152 210 Y CA 2.664 60.689 58.100 -0.126 0.000 1.136 210 Y CB -0.377 38.021 38.460 -0.104 0.000 0.975 210 Y HN 0.320 nan 8.280 nan 0.000 0.498 211 S N 0.472 116.261 115.700 0.148 0.000 2.353 211 S HA -0.228 4.242 4.470 -0.000 0.000 0.222 211 S C 2.038 176.647 174.600 0.015 0.000 1.035 211 S CA 1.804 60.064 58.200 0.100 0.000 1.025 211 S CB -0.632 62.620 63.200 0.088 0.000 0.902 211 S HN 0.461 nan 8.310 nan 0.000 0.440 212 I N 1.778 122.346 120.570 -0.003 0.000 2.127 212 I HA -0.263 3.907 4.170 -0.000 0.000 0.241 212 I C 2.738 178.839 176.117 -0.027 0.000 1.075 212 I CA 1.330 62.622 61.300 -0.014 0.000 1.334 212 I CB -0.548 37.441 38.000 -0.019 0.000 1.040 212 I HN 0.280 nan 8.210 nan 0.000 0.405 213 A N 0.057 122.837 122.820 -0.068 0.000 1.933 213 A HA -0.272 4.048 4.320 -0.000 0.000 0.218 213 A C 2.308 179.864 177.584 -0.046 0.000 1.175 213 A CA 2.019 54.021 52.037 -0.058 0.000 0.628 213 A CB -0.675 18.265 19.000 -0.100 0.000 0.814 213 A HN 0.541 nan 8.150 nan 0.000 0.444 214 E N -0.111 120.012 120.200 -0.128 0.000 2.047 214 E HA -0.104 4.246 4.350 -0.000 0.000 0.191 214 E C 2.150 178.768 176.600 0.030 0.000 0.987 214 E CA 1.093 57.447 56.400 -0.076 0.000 0.799 214 E CB -0.297 29.330 29.700 -0.121 0.000 0.752 214 E HN 0.507 nan 8.360 nan 0.000 0.449 215 A N 1.292 124.124 122.820 0.020 0.000 1.883 215 A HA -0.145 4.175 4.320 -0.000 0.000 0.217 215 A C 2.434 180.033 177.584 0.024 0.000 1.186 215 A CA 2.031 54.084 52.037 0.027 0.000 0.624 215 A CB -0.959 18.054 19.000 0.021 0.000 0.822 215 A HN 0.442 nan 8.150 nan 0.000 0.444 216 A N -1.228 121.609 122.820 0.029 0.000 1.883 216 A HA -0.080 4.240 4.320 -0.000 0.000 0.217 216 A C 2.091 179.692 177.584 0.029 0.000 1.186 216 A CA 1.705 53.759 52.037 0.028 0.000 0.624 216 A CB -0.772 18.251 19.000 0.039 0.000 0.822 216 A HN 0.690 nan 8.150 nan 0.000 0.444 217 F N 1.378 121.313 119.950 -0.027 0.000 2.102 217 F HA -0.183 4.344 4.527 -0.000 0.000 0.298 217 F C 1.992 177.771 175.800 -0.035 0.000 1.105 217 F CA 2.166 60.149 58.000 -0.028 0.000 1.239 217 F CB -0.460 38.514 39.000 -0.044 0.000 0.991 217 F HN 0.331 nan 8.300 nan 0.000 0.474 218 N N -0.131 118.586 118.700 0.027 0.000 2.381 218 N HA -0.120 4.620 4.740 -0.000 0.000 0.182 218 N C 1.024 176.479 175.510 -0.091 0.000 1.025 218 N CA 0.700 53.731 53.050 -0.032 0.000 0.888 218 N CB -0.107 38.411 38.487 0.052 0.000 0.965 218 N HN 0.345 nan 8.380 nan 0.000 0.438 219 K N 0.273 120.622 120.400 -0.083 0.000 2.417 219 K HA 0.125 4.444 4.320 -0.000 0.000 0.196 219 K C 0.799 177.329 176.600 -0.116 0.000 1.023 219 K CA 0.228 56.468 56.287 -0.078 0.000 1.122 219 K CB 0.711 33.187 32.500 -0.040 0.000 0.850 219 K HN 0.175 nan 8.250 nan 0.000 0.521 220 G N 2.407 111.084 108.800 -0.204 0.000 2.160 220 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.251 220 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.251 220 G C 0.489 175.310 174.900 -0.132 0.000 1.008 220 G CA 0.491 45.462 45.100 -0.215 0.000 0.724 220 G HN 0.481 nan 8.290 nan 0.000 0.514 221 E N -0.973 119.169 120.200 -0.097 0.000 2.230 221 E HA 0.116 4.466 4.350 -0.000 0.000 0.192 221 E C 1.171 177.765 176.600 -0.010 0.000 0.987 221 E CA 1.052 57.428 56.400 -0.040 0.000 0.841 221 E CB 0.364 30.053 29.700 -0.019 0.000 0.783 221 E HN 0.360 nan 8.360 nan 0.000 0.481 222 T N -1.386 113.169 114.554 0.002 0.000 2.893 222 T HA 0.477 4.827 4.350 -0.000 0.000 0.291 222 T C 0.320 175.080 174.700 0.099 0.000 1.028 222 T CA -0.230 61.914 62.100 0.074 0.000 0.995 222 T CB 1.713 70.658 68.868 0.129 0.000 1.051 222 T HN -0.014 nan 8.240 nan 0.000 0.470 223 A N 4.166 127.064 122.820 0.129 0.000 2.066 223 A HA 0.402 4.722 4.320 -0.000 0.000 0.218 223 A C 0.820 178.621 177.584 0.362 0.000 1.157 223 A CA 0.790 52.931 52.037 0.172 0.000 0.670 223 A CB -0.224 18.850 19.000 0.123 0.000 0.804 223 A HN 0.735 nan 8.150 nan 0.000 0.453 224 M N -1.951 117.862 119.600 0.356 0.000 2.470 224 M HA 0.425 4.905 4.480 -0.000 0.000 0.285 224 M C -0.748 175.646 176.300 0.158 0.000 1.213 224 M CA -0.183 55.267 55.300 0.249 0.000 0.901 224 M CB 2.602 35.263 32.600 0.102 0.000 1.718 224 M HN 0.103 nan 8.290 nan 0.000 0.469 225 T N 1.378 115.869 114.554 -0.106 0.000 2.787 225 T HA 0.796 5.146 4.350 -0.000 0.000 0.297 225 T C -1.961 172.660 174.700 -0.132 0.000 1.221 225 T CA -0.506 61.541 62.100 -0.089 0.000 1.006 225 T CB 1.518 70.263 68.868 -0.206 0.000 1.328 225 T HN 0.578 nan 8.240 nan 0.000 0.509 226 I N 3.465 124.021 120.570 -0.023 0.000 2.439 226 I HA 0.530 4.700 4.170 -0.000 0.000 0.283 226 I C -0.348 175.866 176.117 0.163 0.000 1.023 226 I CA -0.647 60.632 61.300 -0.034 0.000 1.100 226 I CB 1.518 39.374 38.000 -0.240 0.000 1.238 226 I HN 0.454 nan 8.210 nan 0.000 0.445 227 N N 3.080 121.815 118.700 0.058 0.000 3.106 227 N HA 0.627 5.367 4.740 -0.000 0.000 0.253 227 N C -0.915 174.433 175.510 -0.269 0.000 1.506 227 N CA -0.392 52.717 53.050 0.098 0.000 0.876 227 N CB 2.536 41.035 38.487 0.020 0.000 1.452 227 N HN 0.595 nan 8.380 nan 0.000 0.542 228 G N -0.215 108.005 108.800 -0.966 0.000 2.597 228 G HA2 0.496 4.456 3.960 -0.000 0.000 0.317 228 G HA3 0.496 4.456 3.960 -0.000 0.000 0.317 228 G C -2.010 171.822 174.900 -1.780 0.000 1.230 228 G CA -1.209 42.928 45.100 -1.605 0.000 0.996 228 G HN 0.323 nan 8.290 nan 0.000 0.490 229 P HA -0.099 nan 4.420 nan 0.000 0.219 229 P C 1.292 177.923 177.300 -1.115 0.000 1.146 229 P CA 1.308 63.278 63.100 -1.883 0.000 0.808 229 P CB 0.002 30.947 31.700 -1.258 0.000 0.779 230 W N -0.545 120.513 121.300 -0.404 0.000 2.538 230 W HA 0.144 4.804 4.660 0.000 0.000 0.254 230 W C 1.599 178.078 176.519 -0.068 0.000 1.249 230 W CA 0.776 58.008 57.345 -0.188 0.000 1.253 230 W CB -1.668 27.724 29.460 -0.114 0.000 1.130 230 W HN -0.116 nan 8.180 nan 0.000 0.618 231 A N -0.558 122.026 122.820 -0.394 0.000 2.169 231 A HA 0.127 4.447 4.320 -0.000 0.000 0.210 231 A C 1.498 179.133 177.584 0.085 0.000 1.168 231 A CA 0.374 52.397 52.037 -0.025 0.000 0.813 231 A CB -1.050 17.893 19.000 -0.095 0.000 0.861 231 A HN 0.324 nan 8.150 nan 0.000 0.481 232 W N 1.495 122.708 121.300 -0.144 0.000 2.321 232 W HA -0.225 4.435 4.660 0.000 0.000 0.306 232 W C 2.767 179.271 176.519 -0.026 0.000 1.217 232 W CA 1.420 58.698 57.345 -0.111 0.000 1.257 232 W CB -1.414 28.041 29.460 -0.007 0.000 1.145 232 W HN 0.548 nan 8.180 nan 0.000 0.509 233 S N -0.009 115.838 115.700 0.246 0.000 2.406 233 S HA -0.131 4.339 4.470 -0.000 0.000 0.228 233 S C 1.633 176.312 174.600 0.133 0.000 1.020 233 S CA 1.236 59.545 58.200 0.181 0.000 0.965 233 S CB -0.582 62.706 63.200 0.148 0.000 0.798 233 S HN 0.122 nan 8.310 nan 0.000 0.488 234 N N 2.175 120.948 118.700 0.122 0.000 2.188 234 N HA 0.117 4.857 4.740 -0.000 0.000 0.184 234 N C 1.651 177.204 175.510 0.072 0.000 1.018 234 N CA 1.436 54.545 53.050 0.099 0.000 0.858 234 N CB -0.574 37.981 38.487 0.114 0.000 0.989 234 N HN 0.518 nan 8.380 nan 0.000 0.426 235 I N 0.977 121.566 120.570 0.031 0.000 2.315 235 I HA -0.208 3.962 4.170 -0.000 0.000 0.248 235 I C 1.488 177.648 176.117 0.071 0.000 1.117 235 I CA 0.934 62.212 61.300 -0.037 0.000 1.404 235 I CB -0.220 37.544 38.000 -0.392 0.000 1.071 235 I HN -0.019 nan 8.210 nan 0.000 0.419 236 D N 0.770 121.257 120.400 0.146 0.000 2.092 236 D HA -0.167 4.473 4.640 -0.000 0.000 0.193 236 D C 2.229 178.600 176.300 0.117 0.000 0.994 236 D CA 1.851 55.970 54.000 0.199 0.000 0.828 236 D CB -0.563 40.343 40.800 0.177 0.000 0.963 236 D HN 0.242 nan 8.370 nan 0.000 0.450 237 T N 0.662 115.270 114.554 0.090 0.000 2.699 237 T HA -0.186 4.164 4.350 -0.000 0.000 0.268 237 T C 2.074 176.804 174.700 0.050 0.000 1.036 237 T CA 2.057 64.195 62.100 0.063 0.000 1.147 237 T CB -0.377 68.527 68.868 0.060 0.000 0.862 237 T HN 0.258 nan 8.240 nan 0.000 0.446 238 S N 0.695 116.425 115.700 0.050 0.000 2.469 238 S HA -0.125 4.345 4.470 -0.000 0.000 0.238 238 S C 1.164 175.775 174.600 0.020 0.000 0.998 238 S CA 1.038 59.254 58.200 0.027 0.000 0.957 238 S CB -0.277 62.933 63.200 0.016 0.000 0.764 238 S HN 0.358 nan 8.310 nan 0.000 0.514 239 K N -0.756 119.670 120.400 0.043 0.000 3.529 239 K HA -0.119 4.201 4.320 -0.000 0.000 0.313 239 K C 0.042 176.658 176.600 0.027 0.000 1.316 239 K CA 0.873 57.181 56.287 0.036 0.000 0.988 239 K CB -2.923 29.585 32.500 0.013 0.000 1.252 239 K HN 0.496 nan 8.250 nan 0.000 0.438 240 V N 2.344 122.269 119.914 0.019 0.000 2.720 240 V HA -0.104 4.016 4.120 -0.000 0.000 0.307 240 V C 1.110 177.250 176.094 0.076 0.000 1.071 240 V CA 0.166 62.456 62.300 -0.016 0.000 1.199 240 V CB 0.473 32.215 31.823 -0.134 0.000 0.900 240 V HN 0.262 nan 8.190 nan 0.000 0.494 241 N N 4.854 123.557 118.700 0.004 0.000 2.482 241 N HA 0.213 4.953 4.740 -0.000 0.000 0.242 241 N C -0.794 174.701 175.510 -0.026 0.000 1.100 241 N CA -0.337 52.693 53.050 -0.034 0.000 0.946 241 N CB -0.036 38.415 38.487 -0.061 0.000 1.227 241 N HN 0.594 nan 8.380 nan 0.000 0.508 242 Y N 0.404 120.614 120.300 -0.150 0.000 2.528 242 Y HA 0.881 5.431 4.550 0.000 0.000 0.335 242 Y C 0.379 176.023 175.900 -0.426 0.000 1.093 242 Y CA -1.400 56.572 58.100 -0.213 0.000 1.134 242 Y CB 0.944 39.401 38.460 -0.004 0.000 1.253 242 Y HN 0.257 nan 8.280 nan 0.000 0.478 243 G N 0.721 109.102 108.800 -0.698 0.000 2.511 243 G HA2 0.609 4.569 3.960 -0.000 0.000 0.318 243 G HA3 0.609 4.569 3.960 -0.000 0.000 0.318 243 G C -1.989 172.702 174.900 -0.349 0.000 1.210 243 G CA -1.169 43.483 45.100 -0.746 0.000 0.969 243 G HN 0.684 nan 8.290 nan 0.000 0.484 244 V N 0.893 120.731 119.914 -0.127 0.000 2.483 244 V HA 0.788 4.907 4.120 -0.000 0.000 0.297 244 V C 0.208 176.346 176.094 0.072 0.000 1.027 244 V CA -0.290 62.004 62.300 -0.009 0.000 0.855 244 V CB 1.218 32.967 31.823 -0.123 0.000 0.995 244 V HN 1.268 nan 8.190 nan 0.000 0.424 245 T N 0.798 115.419 114.554 0.110 0.000 2.681 245 T HA 0.602 4.952 4.350 -0.000 0.000 0.296 245 T C -0.457 174.247 174.700 0.007 0.000 1.157 245 T CA -0.681 61.458 62.100 0.064 0.000 1.025 245 T CB 1.543 70.449 68.868 0.064 0.000 1.441 245 T HN 0.496 nan 8.240 nan 0.000 0.504 246 V N 1.573 121.470 119.914 -0.028 0.000 2.763 246 V HA 0.339 4.459 4.120 -0.000 0.000 0.306 246 V C 0.268 176.311 176.094 -0.084 0.000 1.059 246 V CA -0.415 61.856 62.300 -0.049 0.000 1.138 246 V CB -0.297 31.494 31.823 -0.053 0.000 0.940 246 V HN 0.744 nan 8.190 nan 0.000 0.489 247 L N 7.883 129.058 121.223 -0.080 0.000 2.483 247 L HA 0.249 4.589 4.340 -0.000 0.000 0.275 247 L C -1.924 174.848 176.870 -0.162 0.000 1.220 247 L CA -1.247 53.517 54.840 -0.125 0.000 0.833 247 L CB -0.015 42.017 42.059 -0.044 0.000 1.102 247 L HN 0.551 nan 8.230 nan 0.000 0.490 248 P HA 0.050 nan 4.420 nan 0.000 0.269 248 P C -0.632 176.655 177.300 -0.022 0.000 1.215 248 P CA -0.335 62.560 63.100 -0.341 0.000 0.780 248 P CB 0.443 31.620 31.700 -0.871 0.000 0.898 249 T N -0.999 113.585 114.554 0.050 0.000 2.874 249 T HA 0.590 4.940 4.350 -0.000 0.000 0.281 249 T C -0.787 174.108 174.700 0.324 0.000 0.994 249 T CA -0.400 61.788 62.100 0.146 0.000 1.015 249 T CB 0.375 69.266 68.868 0.037 0.000 1.028 249 T HN 0.218 nan 8.240 nan 0.000 0.523 250 F N 0.923 120.902 119.950 0.048 0.000 2.561 250 F HA 0.490 5.017 4.527 -0.000 0.000 0.313 250 F C 0.314 176.044 175.800 -0.116 0.000 1.126 250 F CA -1.393 56.549 58.000 -0.097 0.000 0.918 250 F CB 1.551 40.374 39.000 -0.295 0.000 1.199 250 F HN 0.867 nan 8.300 nan 0.000 0.444 251 K N 4.333 124.214 120.400 -0.864 0.000 3.078 251 K HA -0.203 4.117 4.320 -0.000 0.000 0.261 251 K C 0.903 177.329 176.600 -0.291 0.000 0.947 251 K CA 0.950 56.864 56.287 -0.622 0.000 0.702 251 K CB -1.665 30.357 32.500 -0.797 0.000 1.318 251 K HN 1.428 nan 8.250 nan 0.000 0.473 252 G N -0.036 108.657 108.800 -0.178 0.000 2.168 252 G HA2 -0.353 3.606 3.960 -0.000 0.000 0.257 252 G HA3 -0.353 3.606 3.960 -0.000 0.000 0.257 252 G C -0.176 174.680 174.900 -0.073 0.000 0.997 252 G CA 0.945 45.986 45.100 -0.099 0.000 0.708 252 G HN 0.506 nan 8.290 nan 0.000 0.520 253 Q N 0.269 120.029 119.800 -0.067 0.000 2.345 253 Q HA 0.523 4.863 4.340 -0.000 0.000 0.268 253 Q C -2.401 173.605 176.000 0.010 0.000 1.054 253 Q CA -2.243 53.540 55.803 -0.034 0.000 0.835 253 Q CB 2.711 31.422 28.738 -0.045 0.000 1.339 253 Q HN 0.210 nan 8.270 nan 0.000 0.447 254 P HA -0.024 nan 4.420 nan 0.000 0.269 254 P C -0.666 176.656 177.300 0.037 0.000 1.209 254 P CA 0.026 63.136 63.100 0.017 0.000 0.776 254 P CB 0.846 32.539 31.700 -0.011 0.000 0.876 255 S N 2.150 117.896 115.700 0.077 0.000 2.572 255 S HA 0.091 4.561 4.470 -0.000 0.000 0.279 255 S C 0.433 175.031 174.600 -0.003 0.000 1.341 255 S CA -0.096 58.145 58.200 0.068 0.000 1.043 255 S CB -0.020 63.285 63.200 0.175 0.000 0.887 255 S HN 0.311 nan 8.310 nan 0.000 0.516 256 K N 3.215 123.582 120.400 -0.056 0.000 2.562 256 K HA 0.290 4.610 4.320 -0.000 0.000 0.206 256 K C -2.621 173.940 176.600 -0.066 0.000 1.033 256 K CA -1.674 54.576 56.287 -0.062 0.000 1.029 256 K CB 1.161 33.618 32.500 -0.072 0.000 1.393 256 K HN 0.393 nan 8.250 nan 0.000 0.539 257 P HA 0.100 nan 4.420 nan 0.000 0.274 257 P C -0.531 176.770 177.300 0.002 0.000 1.237 257 P CA -0.403 62.677 63.100 -0.032 0.000 0.793 257 P CB 0.588 32.261 31.700 -0.044 0.000 0.977 258 F N 0.169 120.180 119.950 0.102 0.000 2.443 258 F HA 0.140 4.667 4.527 -0.000 0.000 0.353 258 F C 0.667 176.568 175.800 0.168 0.000 1.101 258 F CA -0.151 57.938 58.000 0.149 0.000 1.226 258 F CB 0.484 39.587 39.000 0.173 0.000 1.140 258 F HN -0.046 nan 8.300 nan 0.000 0.557 259 V N 2.804 122.989 119.914 0.451 0.000 2.427 259 V HA 0.616 4.736 4.120 -0.000 0.000 0.286 259 V C 0.412 176.694 176.094 0.314 0.000 1.034 259 V CA -0.842 61.648 62.300 0.317 0.000 0.893 259 V CB 1.287 33.280 31.823 0.284 0.000 0.982 259 V HN 0.871 nan 8.190 nan 0.000 0.452 260 G N 3.191 112.147 108.800 0.260 0.000 2.368 260 G HA2 0.561 4.521 3.960 -0.000 0.000 0.320 260 G HA3 0.561 4.521 3.960 -0.000 0.000 0.320 260 G C -0.951 174.029 174.900 0.134 0.000 1.158 260 G CA -0.350 44.892 45.100 0.237 0.000 0.912 260 G HN 0.551 nan 8.290 nan 0.000 0.456 261 V N 4.362 124.377 119.914 0.168 0.000 2.313 261 V HA 0.199 4.319 4.120 -0.000 0.000 0.278 261 V C 0.164 176.258 176.094 -0.000 0.000 1.017 261 V CA -0.861 61.429 62.300 -0.015 0.000 0.823 261 V CB 1.097 32.791 31.823 -0.214 0.000 1.010 261 V HN 0.724 nan 8.190 nan 0.000 0.443 262 L N 5.648 126.851 121.223 -0.034 0.000 2.513 262 L HA 0.337 4.677 4.340 -0.000 0.000 0.272 262 L C 0.332 177.206 176.870 0.007 0.000 1.187 262 L CA 1.375 56.192 54.840 -0.039 0.000 0.895 262 L CB 0.476 42.548 42.059 0.022 0.000 1.147 262 L HN 0.740 nan 8.230 nan 0.000 0.483 263 S N 3.074 118.763 115.700 -0.018 0.000 2.595 263 S HA 0.885 5.355 4.470 -0.000 0.000 0.281 263 S C -0.945 173.691 174.600 0.060 0.000 1.117 263 S CA -0.347 57.878 58.200 0.042 0.000 0.873 263 S CB 1.842 65.082 63.200 0.067 0.000 1.108 263 S HN 0.908 nan 8.310 nan 0.000 0.477 264 A N 1.212 124.025 122.820 -0.012 0.000 2.291 264 A HA 0.772 5.092 4.320 -0.000 0.000 0.311 264 A C 0.214 177.828 177.584 0.049 0.000 1.224 264 A CA -0.556 51.271 52.037 -0.350 0.000 0.821 264 A CB 0.350 18.870 19.000 -0.800 0.000 1.172 264 A HN 0.898 nan 8.150 nan 0.000 0.494 265 G N 1.299 110.104 108.800 0.009 0.000 2.389 265 G HA2 0.571 4.531 3.960 -0.000 0.000 0.328 265 G HA3 0.571 4.531 3.960 -0.000 0.000 0.328 265 G C -0.497 174.302 174.900 -0.167 0.000 1.133 265 G CA -0.617 44.365 45.100 -0.197 0.000 0.891 265 G HN 0.685 nan 8.290 nan 0.000 0.485 266 I N 1.838 122.353 120.570 -0.092 0.000 2.315 266 I HA 0.098 4.268 4.170 -0.000 0.000 0.291 266 I C 0.171 176.250 176.117 -0.063 0.000 1.006 266 I CA -0.946 60.320 61.300 -0.056 0.000 1.265 266 I CB 1.366 39.375 38.000 0.014 0.000 1.387 266 I HN 0.338 nan 8.210 nan 0.000 0.475 267 N N 4.943 123.620 118.700 -0.039 0.000 2.365 267 N HA -0.026 4.714 4.740 -0.000 0.000 0.265 267 N C 1.039 176.533 175.510 -0.027 0.000 1.288 267 N CA 0.431 53.495 53.050 0.023 0.000 0.869 267 N CB 1.280 39.771 38.487 0.007 0.000 1.071 267 N HN 0.800 nan 8.380 nan 0.000 0.480 268 A N 4.143 126.944 122.820 -0.031 0.000 1.997 268 A HA -0.175 4.145 4.320 -0.000 0.000 0.221 268 A C 1.713 179.264 177.584 -0.055 0.000 1.172 268 A CA 2.152 54.164 52.037 -0.042 0.000 0.645 268 A CB -0.509 18.462 19.000 -0.048 0.000 0.813 268 A HN 0.768 nan 8.150 nan 0.000 0.454 269 A N -1.084 121.689 122.820 -0.079 0.000 2.387 269 A HA 0.460 4.780 4.320 -0.000 0.000 0.234 269 A C 1.110 178.650 177.584 -0.074 0.000 1.253 269 A CA 0.633 52.620 52.037 -0.084 0.000 0.894 269 A CB -0.371 18.559 19.000 -0.117 0.000 0.963 269 A HN 0.414 nan 8.150 nan 0.000 0.508 270 S N 1.298 116.960 115.700 -0.064 0.000 2.549 270 S HA 0.298 4.768 4.470 -0.000 0.000 0.283 270 S C -1.375 173.202 174.600 -0.040 0.000 1.320 270 S CA -0.862 57.303 58.200 -0.057 0.000 1.058 270 S CB 0.724 63.893 63.200 -0.052 0.000 0.882 270 S HN 0.320 nan 8.310 nan 0.000 0.498 271 P HA 0.191 nan 4.420 nan 0.000 0.257 271 P C -0.346 176.946 177.300 -0.012 0.000 1.281 271 P CA 0.102 63.188 63.100 -0.023 0.000 0.826 271 P CB 0.033 31.719 31.700 -0.023 0.000 1.237 272 N N 0.353 119.044 118.700 -0.015 0.000 2.401 272 N HA 0.119 4.859 4.740 -0.000 0.000 0.264 272 N C 0.955 176.469 175.510 0.006 0.000 1.238 272 N CA -0.160 52.889 53.050 -0.001 0.000 0.889 272 N CB 0.562 39.042 38.487 -0.012 0.000 1.196 272 N HN 0.196 nan 8.380 nan 0.000 0.511 273 K N 0.840 121.244 120.400 0.007 0.000 2.097 273 K HA -0.063 4.257 4.320 -0.000 0.000 0.206 273 K C 1.594 178.216 176.600 0.037 0.000 1.049 273 K CA 0.838 57.136 56.287 0.018 0.000 0.933 273 K CB 0.316 32.826 32.500 0.016 0.000 0.717 273 K HN 0.210 nan 8.250 nan 0.000 0.442 274 E N 0.944 121.169 120.200 0.042 0.000 2.106 274 E HA -0.135 4.215 4.350 -0.000 0.000 0.192 274 E C 2.055 178.708 176.600 0.089 0.000 0.984 274 E CA 0.827 57.263 56.400 0.059 0.000 0.806 274 E CB 0.047 29.779 29.700 0.054 0.000 0.750 274 E HN 0.265 nan 8.360 nan 0.000 0.458 275 L N 0.198 121.480 121.223 0.099 0.000 2.056 275 L HA -0.159 4.181 4.340 -0.000 0.000 0.207 275 L C 2.602 179.523 176.870 0.084 0.000 1.078 275 L CA 1.048 55.992 54.840 0.172 0.000 0.749 275 L CB -0.407 41.752 42.059 0.167 0.000 0.901 275 L HN 0.105 nan 8.230 nan 0.000 0.433 276 A N 0.073 122.904 122.820 0.019 0.000 1.940 276 A HA -0.274 4.046 4.320 -0.000 0.000 0.219 276 A C 2.379 179.960 177.584 -0.004 0.000 1.176 276 A CA 2.075 54.103 52.037 -0.014 0.000 0.631 276 A CB -0.468 18.524 19.000 -0.013 0.000 0.814 276 A HN 0.364 nan 8.150 nan 0.000 0.446 277 K N -0.519 119.891 120.400 0.018 0.000 2.097 277 K HA -0.161 4.159 4.320 -0.000 0.000 0.205 277 K C 1.714 178.279 176.600 -0.057 0.000 1.050 277 K CA 1.509 57.786 56.287 -0.017 0.000 0.938 277 K CB -0.091 32.444 32.500 0.058 0.000 0.718 277 K HN 0.435 nan 8.250 nan 0.000 0.442 278 E N 0.132 120.368 120.200 0.059 0.000 2.107 278 E HA -0.161 4.189 4.350 -0.000 0.000 0.191 278 E C 1.814 178.508 176.600 0.157 0.000 0.982 278 E CA 0.724 57.220 56.400 0.160 0.000 0.809 278 E CB -0.351 29.539 29.700 0.317 0.000 0.756 278 E HN 0.339 nan 8.360 nan 0.000 0.459 279 F N 1.836 121.635 119.950 -0.251 0.000 2.065 279 F HA -0.246 4.281 4.527 -0.000 0.000 0.298 279 F C 2.176 177.856 175.800 -0.200 0.000 1.112 279 F CA 1.526 59.180 58.000 -0.576 0.000 1.212 279 F CB -0.175 38.242 39.000 -0.971 0.000 0.975 279 F HN -0.088 nan 8.300 nan 0.000 0.476 280 L N -0.204 120.824 121.223 -0.325 0.000 2.072 280 L HA -0.156 4.184 4.340 -0.000 0.000 0.205 280 L C 2.398 178.999 176.870 -0.450 0.000 1.079 280 L CA 1.552 56.117 54.840 -0.460 0.000 0.752 280 L CB -0.732 40.941 42.059 -0.643 0.000 0.906 280 L HN 0.176 nan 8.230 nan 0.000 0.436 281 E N -0.035 119.882 120.200 -0.472 0.000 2.072 281 E HA -0.100 4.250 4.350 -0.000 0.000 0.190 281 E C 1.297 177.864 176.600 -0.056 0.000 0.982 281 E CA 0.861 57.004 56.400 -0.429 0.000 0.803 281 E CB 0.093 29.424 29.700 -0.615 0.000 0.755 281 E HN 0.487 nan 8.360 nan 0.000 0.453 282 N N -1.082 117.604 118.700 -0.023 0.000 2.205 282 N HA 0.046 4.786 4.740 -0.000 0.000 0.201 282 N C 0.430 175.797 175.510 -0.239 0.000 1.128 282 N CA 0.371 53.401 53.050 -0.032 0.000 0.867 282 N CB 0.656 39.172 38.487 0.048 0.000 0.996 282 N HN 0.177 nan 8.380 nan 0.000 0.503 283 Y N -0.328 119.844 120.300 -0.213 0.000 2.736 283 Y HA 0.204 4.753 4.550 -0.000 0.000 0.272 283 Y C 1.776 177.470 175.900 -0.342 0.000 1.118 283 Y CA -0.225 57.720 58.100 -0.259 0.000 1.248 283 Y CB -0.024 38.242 38.460 -0.322 0.000 1.437 283 Y HN -0.134 nan 8.280 nan 0.000 0.481 284 L N 0.120 121.123 121.223 -0.367 0.000 2.034 284 L HA 0.116 4.456 4.340 -0.000 0.000 0.203 284 L C 0.868 177.686 176.870 -0.086 0.000 1.074 284 L CA 1.732 56.421 54.840 -0.252 0.000 0.748 284 L CB -0.541 41.352 42.059 -0.278 0.000 0.905 284 L HN 0.105 nan 8.230 nan 0.000 0.439 285 L N 1.321 122.527 121.223 -0.028 0.000 2.803 285 L HA 0.148 4.488 4.340 -0.000 0.000 0.241 285 L C -0.087 176.821 176.870 0.063 0.000 1.404 285 L CA -0.043 54.850 54.840 0.089 0.000 1.211 285 L CB -1.335 40.898 42.059 0.290 0.000 1.585 285 L HN 0.430 nan 8.230 nan 0.000 0.430 286 T N -6.564 107.969 114.554 -0.034 0.000 2.901 286 T HA 0.280 4.630 4.350 -0.000 0.000 0.293 286 T C 0.652 175.256 174.700 -0.160 0.000 1.084 286 T CA -0.886 61.170 62.100 -0.073 0.000 1.008 286 T CB 2.066 70.873 68.868 -0.101 0.000 1.170 286 T HN -0.048 nan 8.240 nan 0.000 0.509 287 D N 0.873 121.174 120.400 -0.165 0.000 2.106 287 D HA -0.156 4.484 4.640 -0.000 0.000 0.191 287 D C 2.134 178.188 176.300 -0.410 0.000 0.997 287 D CA 1.819 55.635 54.000 -0.307 0.000 0.834 287 D CB 0.045 40.769 40.800 -0.126 0.000 0.956 287 D HN 0.835 nan 8.370 nan 0.000 0.448 288 E N 0.452 120.518 120.200 -0.224 0.000 2.152 288 E HA -0.079 4.271 4.350 -0.000 0.000 0.192 288 E C 2.293 178.799 176.600 -0.156 0.000 0.983 288 E CA 1.141 57.438 56.400 -0.172 0.000 0.818 288 E CB -0.962 28.681 29.700 -0.095 0.000 0.758 288 E HN 0.306 nan 8.360 nan 0.000 0.467 289 G N 2.229 110.941 108.800 -0.148 0.000 2.433 289 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.216 289 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.216 289 G C 1.835 176.666 174.900 -0.116 0.000 1.186 289 G CA 0.973 46.012 45.100 -0.101 0.000 0.779 289 G HN 0.185 nan 8.290 nan 0.000 0.543 290 L N 0.313 121.420 121.223 -0.193 0.000 2.046 290 L HA -0.055 4.285 4.340 -0.000 0.000 0.208 290 L C 2.761 179.533 176.870 -0.163 0.000 1.077 290 L CA 1.611 56.364 54.840 -0.144 0.000 0.747 290 L CB -0.538 41.457 42.059 -0.107 0.000 0.896 290 L HN 0.413 nan 8.230 nan 0.000 0.432 291 E N 0.741 120.681 120.200 -0.434 0.000 2.086 291 E HA -0.310 4.040 4.350 -0.000 0.000 0.200 291 E C 2.169 178.753 176.600 -0.026 0.000 1.012 291 E CA 1.750 58.045 56.400 -0.175 0.000 0.812 291 E CB -0.075 29.507 29.700 -0.196 0.000 0.743 291 E HN 0.431 nan 8.360 nan 0.000 0.453 292 A N 0.378 123.168 122.820 -0.049 0.000 1.883 292 A HA -0.190 4.130 4.320 -0.000 0.000 0.217 292 A C 2.488 180.072 177.584 -0.000 0.000 1.186 292 A CA 1.901 53.932 52.037 -0.011 0.000 0.624 292 A CB -0.881 18.119 19.000 -0.001 0.000 0.822 292 A HN 0.251 nan 8.150 nan 0.000 0.444 293 V N 0.518 120.433 119.914 0.002 0.000 2.295 293 V HA -0.262 3.858 4.120 -0.000 0.000 0.246 293 V C 2.396 178.501 176.094 0.018 0.000 1.049 293 V CA 2.370 64.670 62.300 -0.000 0.000 1.024 293 V CB -1.161 30.666 31.823 0.007 0.000 0.648 293 V HN 0.771 nan 8.190 nan 0.000 0.447 294 N N 0.113 118.853 118.700 0.066 0.000 2.166 294 N HA -0.176 4.564 4.740 -0.000 0.000 0.186 294 N C 1.806 177.360 175.510 0.072 0.000 1.019 294 N CA 1.292 54.403 53.050 0.102 0.000 0.856 294 N CB -0.151 38.466 38.487 0.216 0.000 0.993 294 N HN 0.397 nan 8.380 nan 0.000 0.426 295 K N -0.385 120.050 120.400 0.059 0.000 2.147 295 K HA -0.153 4.167 4.320 -0.000 0.000 0.205 295 K C 1.197 177.801 176.600 0.006 0.000 1.049 295 K CA 1.397 57.706 56.287 0.037 0.000 0.936 295 K CB -0.103 32.415 32.500 0.030 0.000 0.722 295 K HN 0.335 nan 8.250 nan 0.000 0.446 296 D N 0.466 120.855 120.400 -0.017 0.000 2.110 296 D HA -0.036 4.604 4.640 -0.000 0.000 0.202 296 D C -0.220 176.045 176.300 -0.059 0.000 0.975 296 D CA 1.201 55.164 54.000 -0.061 0.000 0.839 296 D CB 0.442 41.176 40.800 -0.108 0.000 0.996 296 D HN -0.067 nan 8.370 nan 0.000 0.464 297 K N 0.539 120.914 120.400 -0.040 0.000 2.513 297 K HA 0.338 4.657 4.320 -0.000 0.000 0.251 297 K C -2.639 173.971 176.600 0.015 0.000 0.939 297 K CA -1.918 54.359 56.287 -0.016 0.000 0.793 297 K CB 2.632 35.111 32.500 -0.035 0.000 1.241 297 K HN -0.005 nan 8.250 nan 0.000 0.431 298 P HA 0.013 nan 4.420 nan 0.000 0.264 298 P C 0.322 177.647 177.300 0.042 0.000 1.193 298 P CA 0.028 63.163 63.100 0.057 0.000 0.763 298 P CB 0.770 32.517 31.700 0.079 0.000 0.810 299 L N 2.096 123.356 121.223 0.060 0.000 2.395 299 L HA 0.048 4.388 4.340 -0.000 0.000 0.218 299 L C 1.768 178.655 176.870 0.029 0.000 1.130 299 L CA 1.250 56.122 54.840 0.053 0.000 0.826 299 L CB -0.821 41.297 42.059 0.098 0.000 0.941 299 L HN 0.743 nan 8.230 nan 0.000 0.451 300 G N 0.082 108.900 108.800 0.030 0.000 2.514 300 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.265 300 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.265 300 G C 0.041 174.964 174.900 0.038 0.000 1.150 300 G CA -0.210 44.902 45.100 0.019 0.000 0.959 300 G HN 0.496 nan 8.290 nan 0.000 0.556 301 A N 0.205 123.047 122.820 0.037 0.000 2.362 301 A HA 0.723 5.043 4.320 -0.000 0.000 0.276 301 A C 0.697 178.315 177.584 0.058 0.000 1.153 301 A CA 0.608 52.672 52.037 0.046 0.000 0.813 301 A CB 0.430 19.460 19.000 0.051 0.000 1.081 301 A HN 2.280 nan 8.150 nan 0.000 0.507 302 V N 0.005 119.967 119.914 0.080 0.000 2.834 302 V HA 0.767 4.887 4.120 -0.000 0.000 0.313 302 V C 1.026 177.212 176.094 0.152 0.000 1.060 302 V CA -0.027 62.341 62.300 0.113 0.000 0.989 302 V CB 1.135 33.058 31.823 0.167 0.000 1.041 302 V HN 1.179 nan 8.190 nan 0.000 0.459 303 A N 2.224 125.097 122.820 0.088 0.000 2.016 303 A HA 0.202 4.522 4.320 -0.000 0.000 0.217 303 A C 1.136 178.738 177.584 0.030 0.000 1.162 303 A CA 0.653 52.719 52.037 0.048 0.000 0.662 303 A CB -0.485 18.430 19.000 -0.141 0.000 0.812 303 A HN 0.951 nan 8.150 nan 0.000 0.450 304 L N 0.911 122.153 121.223 0.032 0.000 2.456 304 L HA 0.168 4.508 4.340 -0.000 0.000 0.277 304 L C 1.102 177.947 176.870 -0.042 0.000 1.124 304 L CA 0.213 55.035 54.840 -0.030 0.000 0.880 304 L CB 0.319 42.409 42.059 0.052 0.000 1.192 304 L HN 0.265 nan 8.230 nan 0.000 0.463 305 K N 1.549 121.798 120.400 -0.252 0.000 2.044 305 K HA -0.209 4.111 4.320 -0.000 0.000 0.210 305 K C 2.032 178.586 176.600 -0.076 0.000 1.049 305 K CA 1.946 58.019 56.287 -0.357 0.000 0.927 305 K CB -0.150 32.088 32.500 -0.436 0.000 0.713 305 K HN 0.896 nan 8.250 nan 0.000 0.443 306 S N 0.097 115.777 115.700 -0.033 0.000 2.368 306 S HA -0.195 4.275 4.470 -0.000 0.000 0.224 306 S C 2.087 176.768 174.600 0.135 0.000 1.029 306 S CA 0.913 59.135 58.200 0.036 0.000 0.988 306 S CB -0.542 62.670 63.200 0.020 0.000 0.838 306 S HN 0.338 nan 8.310 nan 0.000 0.462 307 Y N 2.385 122.685 120.300 0.000 0.000 2.263 307 Y HA 0.122 4.672 4.550 -0.000 0.000 0.292 307 Y C 2.484 178.417 175.900 0.056 0.000 1.130 307 Y CA 1.385 59.500 58.100 0.025 0.000 1.179 307 Y CB -0.730 37.744 38.460 0.023 0.000 0.998 307 Y HN 0.374 nan 8.280 nan 0.000 0.532 308 E N 0.697 120.932 120.200 0.058 0.000 2.110 308 E HA -0.201 4.149 4.350 -0.000 0.000 0.193 308 E C 1.886 178.498 176.600 0.020 0.000 0.988 308 E CA 1.841 58.263 56.400 0.036 0.000 0.804 308 E CB -0.231 29.622 29.700 0.255 0.000 0.745 308 E HN 0.597 nan 8.360 nan 0.000 0.458 309 E N 0.143 120.378 120.200 0.058 0.000 2.130 309 E HA -0.231 4.119 4.350 -0.000 0.000 0.196 309 E C 2.071 178.669 176.600 -0.004 0.000 0.998 309 E CA 1.425 57.850 56.400 0.042 0.000 0.806 309 E CB -0.117 29.614 29.700 0.052 0.000 0.738 309 E HN 0.450 nan 8.360 nan 0.000 0.459 310 E N 0.331 120.509 120.200 -0.038 0.000 2.072 310 E HA -0.118 4.232 4.350 -0.000 0.000 0.190 310 E C 2.165 178.689 176.600 -0.127 0.000 0.982 310 E CA 0.624 56.987 56.400 -0.062 0.000 0.803 310 E CB 0.044 29.729 29.700 -0.025 0.000 0.755 310 E HN 0.245 nan 8.360 nan 0.000 0.453 311 L N 0.249 121.329 121.223 -0.238 0.000 2.179 311 L HA -0.016 4.324 4.340 -0.000 0.000 0.208 311 L C 2.272 179.088 176.870 -0.090 0.000 1.096 311 L CA 0.534 55.246 54.840 -0.213 0.000 0.779 311 L CB -0.133 41.740 42.059 -0.310 0.000 0.922 311 L HN 0.087 nan 8.230 nan 0.000 0.443 312 A N -0.367 122.416 122.820 -0.062 0.000 2.235 312 A HA -0.065 4.255 4.320 -0.000 0.000 0.208 312 A C 1.920 179.489 177.584 -0.025 0.000 1.172 312 A CA 0.489 52.512 52.037 -0.024 0.000 0.786 312 A CB -0.291 18.708 19.000 -0.002 0.000 0.804 312 A HN 0.278 nan 8.150 nan 0.000 0.479 313 K N 0.396 120.777 120.400 -0.032 0.000 2.555 313 K HA -0.056 4.264 4.320 -0.000 0.000 0.193 313 K C -0.086 176.488 176.600 -0.043 0.000 1.032 313 K CA 0.369 56.638 56.287 -0.031 0.000 1.004 313 K CB 0.062 32.546 32.500 -0.025 0.000 0.804 313 K HN 0.346 nan 8.250 nan 0.000 0.496 314 D N 1.095 121.468 120.400 -0.045 0.000 2.365 314 D HA 0.073 4.713 4.640 -0.000 0.000 0.237 314 D C -2.013 174.247 176.300 -0.067 0.000 1.190 314 D CA -2.566 51.397 54.000 -0.062 0.000 0.867 314 D CB 1.512 42.285 40.800 -0.045 0.000 1.050 314 D HN -0.151 nan 8.370 nan 0.000 0.491 315 P HA -0.060 nan 4.420 nan 0.000 0.223 315 P C 1.062 178.306 177.300 -0.094 0.000 1.144 315 P CA 0.839 63.890 63.100 -0.082 0.000 0.783 315 P CB 0.305 31.950 31.700 -0.092 0.000 0.771 316 R N -0.821 119.574 120.500 -0.175 0.000 2.115 316 R HA 0.046 4.386 4.340 -0.000 0.000 0.226 316 R C 2.179 178.531 176.300 0.088 0.000 1.100 316 R CA 1.016 56.968 56.100 -0.247 0.000 0.980 316 R CB -0.613 29.201 30.300 -0.810 0.000 0.875 316 R HN 0.262 nan 8.270 nan 0.000 0.445 317 I N 0.327 120.969 120.570 0.119 0.000 2.406 317 I HA -0.107 4.063 4.170 -0.000 0.000 0.249 317 I C 2.516 178.690 176.117 0.094 0.000 1.122 317 I CA 0.696 62.112 61.300 0.193 0.000 1.431 317 I CB -0.343 37.730 38.000 0.123 0.000 1.087 317 I HN 0.129 nan 8.210 nan 0.000 0.424 318 A N 1.156 123.998 122.820 0.037 0.000 1.908 318 A HA -0.188 4.132 4.320 -0.000 0.000 0.218 318 A C 2.548 180.140 177.584 0.014 0.000 1.181 318 A CA 2.022 54.066 52.037 0.012 0.000 0.627 318 A CB -0.745 18.250 19.000 -0.008 0.000 0.818 318 A HN 0.424 nan 8.150 nan 0.000 0.445 319 A N -1.175 121.664 122.820 0.030 0.000 1.898 319 A HA -0.043 4.277 4.320 -0.000 0.000 0.216 319 A C 2.288 179.904 177.584 0.054 0.000 1.181 319 A CA 2.185 54.242 52.037 0.034 0.000 0.620 319 A CB -1.301 17.724 19.000 0.041 0.000 0.819 319 A HN 0.423 nan 8.150 nan 0.000 0.442 320 T N -0.195 114.426 114.554 0.112 0.000 2.665 320 T HA -0.255 4.095 4.350 -0.000 0.000 0.268 320 T C 1.934 176.659 174.700 0.042 0.000 1.035 320 T CA 2.196 64.352 62.100 0.092 0.000 1.151 320 T CB -0.304 68.635 68.868 0.117 0.000 0.862 320 T HN 0.443 nan 8.240 nan 0.000 0.438 321 M N 1.222 120.838 119.600 0.026 0.000 2.132 321 M HA 0.037 4.517 4.480 -0.000 0.000 0.263 321 M C 2.102 178.353 176.300 -0.081 0.000 1.065 321 M CA 1.527 56.814 55.300 -0.022 0.000 1.122 321 M CB -0.527 32.043 32.600 -0.050 0.000 1.365 321 M HN 0.279 nan 8.290 nan 0.000 0.411 322 E N -0.371 119.791 120.200 -0.062 0.000 2.058 322 E HA -0.244 4.106 4.350 -0.000 0.000 0.194 322 E C 1.682 178.232 176.600 -0.084 0.000 0.997 322 E CA 1.556 57.908 56.400 -0.081 0.000 0.801 322 E CB -0.122 29.547 29.700 -0.051 0.000 0.746 322 E HN 0.566 nan 8.360 nan 0.000 0.450 323 N N 0.178 118.851 118.700 -0.047 0.000 2.188 323 N HA -0.120 4.620 4.740 -0.000 0.000 0.184 323 N C 1.685 177.169 175.510 -0.043 0.000 1.018 323 N CA 1.129 54.156 53.050 -0.038 0.000 0.858 323 N CB -0.252 38.227 38.487 -0.014 0.000 0.989 323 N HN 0.235 nan 8.380 nan 0.000 0.426 324 A N 1.362 124.163 122.820 -0.033 0.000 1.902 324 A HA -0.158 4.162 4.320 -0.000 0.000 0.217 324 A C 2.093 179.563 177.584 -0.191 0.000 1.181 324 A CA 1.227 53.259 52.037 -0.008 0.000 0.623 324 A CB -0.526 18.539 19.000 0.108 0.000 0.818 324 A HN 0.340 nan 8.150 nan 0.000 0.443 325 Q N -0.718 118.864 119.800 -0.363 0.000 2.297 325 Q HA -0.076 4.264 4.340 -0.000 0.000 0.204 325 Q C 1.701 177.517 176.000 -0.307 0.000 0.962 325 Q CA 1.226 56.676 55.803 -0.588 0.000 0.879 325 Q CB -0.081 28.326 28.738 -0.551 0.000 0.947 325 Q HN 0.626 nan 8.270 nan 0.000 0.462 326 K N -0.034 120.260 120.400 -0.176 0.000 2.365 326 K HA 0.028 4.348 4.320 -0.000 0.000 0.197 326 K C 1.045 177.609 176.600 -0.060 0.000 1.042 326 K CA 0.456 56.682 56.287 -0.101 0.000 0.987 326 K CB 0.336 32.794 32.500 -0.070 0.000 0.779 326 K HN 0.133 nan 8.250 nan 0.000 0.484 327 G N 0.484 109.256 108.800 -0.048 0.000 2.574 327 G HA2 0.211 4.171 3.960 -0.000 0.000 0.248 327 G HA3 0.211 4.171 3.960 -0.000 0.000 0.248 327 G C -0.556 174.383 174.900 0.064 0.000 1.422 327 G CA -0.388 44.715 45.100 0.006 0.000 1.051 327 G HN -0.063 nan 8.290 nan 0.000 0.560 328 E N -0.546 119.740 120.200 0.144 0.000 2.317 328 E HA 0.284 4.634 4.350 -0.000 0.000 0.270 328 E C -0.404 176.450 176.600 0.423 0.000 0.885 328 E CA -0.777 55.785 56.400 0.270 0.000 0.760 328 E CB 2.370 32.252 29.700 0.304 0.000 1.227 328 E HN 0.151 nan 8.360 nan 0.000 0.434 329 I N 2.013 122.793 120.570 0.351 0.000 2.752 329 I HA -0.061 4.109 4.170 -0.000 0.000 0.289 329 I C 0.922 177.238 176.117 0.332 0.000 1.197 329 I CA -0.150 61.319 61.300 0.281 0.000 1.432 329 I CB -0.449 37.626 38.000 0.125 0.000 1.359 329 I HN 0.564 nan 8.210 nan 0.000 0.571 330 M N 10.056 129.832 119.600 0.292 0.000 2.327 330 M HA 0.161 4.641 4.480 -0.000 0.000 0.353 330 M C -2.252 173.970 176.300 -0.129 0.000 1.539 330 M CA -0.946 54.284 55.300 -0.117 0.000 1.039 330 M CB -0.159 32.436 32.600 -0.008 0.000 1.967 330 M HN 0.211 nan 8.290 nan 0.000 0.459 331 P HA -0.010 nan 4.420 nan 0.000 0.261 331 P C -0.732 176.300 177.300 -0.448 0.000 1.183 331 P CA 0.387 62.994 63.100 -0.822 0.000 0.761 331 P CB 0.192 31.236 31.700 -1.093 0.000 0.785 332 N N 3.891 122.460 118.700 -0.218 0.000 2.466 332 N HA 0.040 4.780 4.740 -0.000 0.000 0.251 332 N C 0.051 175.546 175.510 -0.025 0.000 1.164 332 N CA -0.150 52.858 53.050 -0.071 0.000 0.888 332 N CB -0.797 37.771 38.487 0.135 0.000 1.177 332 N HN 0.360 nan 8.380 nan 0.000 0.498 333 I N -4.037 116.454 120.570 -0.133 0.000 2.607 333 I HA 0.499 4.669 4.170 -0.000 0.000 0.305 333 I C -1.554 174.502 176.117 -0.102 0.000 0.995 333 I CA -2.431 58.824 61.300 -0.076 0.000 1.148 333 I CB 1.760 39.676 38.000 -0.141 0.000 1.323 333 I HN -0.296 nan 8.210 nan 0.000 0.461 334 P HA -0.087 nan 4.420 nan 0.000 0.226 334 P C 1.010 178.283 177.300 -0.045 0.000 1.153 334 P CA 1.091 64.161 63.100 -0.050 0.000 0.777 334 P CB 0.214 31.899 31.700 -0.025 0.000 0.794 335 Q N -1.434 118.311 119.800 -0.093 0.000 2.437 335 Q HA -0.033 4.307 4.340 -0.000 0.000 0.210 335 Q C 1.985 178.028 176.000 0.071 0.000 0.972 335 Q CA 0.951 56.718 55.803 -0.061 0.000 0.903 335 Q CB -0.691 27.888 28.738 -0.265 0.000 0.967 335 Q HN 0.127 nan 8.270 nan 0.000 0.486 336 M N -0.528 119.078 119.600 0.009 0.000 2.254 336 M HA -0.087 4.393 4.480 -0.000 0.000 0.265 336 M C 1.754 178.103 176.300 0.081 0.000 1.066 336 M CA 1.276 56.563 55.300 -0.022 0.000 1.123 336 M CB -0.333 32.170 32.600 -0.162 0.000 1.388 336 M HN 0.258 nan 8.290 nan 0.000 0.425 337 S N -0.342 115.432 115.700 0.124 0.000 2.382 337 S HA -0.061 4.409 4.470 -0.000 0.000 0.228 337 S C 2.144 176.858 174.600 0.189 0.000 1.027 337 S CA 1.091 59.401 58.200 0.183 0.000 0.991 337 S CB -1.070 62.180 63.200 0.083 0.000 0.823 337 S HN 0.478 nan 8.310 nan 0.000 0.469 338 A N 1.489 124.398 122.820 0.148 0.000 1.898 338 A HA 0.076 4.396 4.320 -0.000 0.000 0.216 338 A C 1.954 179.637 177.584 0.164 0.000 1.181 338 A CA 1.375 53.504 52.037 0.153 0.000 0.620 338 A CB -1.105 17.947 19.000 0.085 0.000 0.819 338 A HN 0.552 nan 8.150 nan 0.000 0.442 339 F N -0.729 119.220 119.950 -0.002 0.000 2.095 339 F HA -0.227 4.300 4.527 -0.000 0.000 0.298 339 F C 2.046 177.765 175.800 -0.135 0.000 1.104 339 F CA 1.896 59.796 58.000 -0.166 0.000 1.232 339 F CB -0.462 38.294 39.000 -0.406 0.000 0.987 339 F HN 0.412 nan 8.300 nan 0.000 0.475 340 W N -1.543 119.799 121.300 0.072 0.000 2.374 340 W HA -0.248 4.412 4.660 -0.000 0.000 0.288 340 W C 2.351 178.893 176.519 0.039 0.000 1.218 340 W CA 0.826 58.171 57.345 -0.000 0.000 1.245 340 W CB -0.651 28.852 29.460 0.071 0.000 1.126 340 W HN 0.109 nan 8.180 nan 0.000 0.545 341 Y N 0.804 121.183 120.300 0.131 0.000 2.200 341 Y HA -0.107 4.443 4.550 -0.000 0.000 0.290 341 Y C 2.230 178.122 175.900 -0.014 0.000 1.137 341 Y CA 1.306 59.439 58.100 0.055 0.000 1.163 341 Y CB -1.042 37.432 38.460 0.023 0.000 0.988 341 Y HN -0.087 nan 8.280 nan 0.000 0.518 342 A N -1.045 121.758 122.820 -0.028 0.000 1.897 342 A HA -0.075 4.245 4.320 -0.000 0.000 0.215 342 A C 2.355 179.839 177.584 -0.168 0.000 1.181 342 A CA 1.777 53.713 52.037 -0.169 0.000 0.620 342 A CB -1.087 17.798 19.000 -0.191 0.000 0.821 342 A HN 0.234 nan 8.150 nan 0.000 0.443 343 V N 0.115 119.896 119.914 -0.222 0.000 2.548 343 V HA -0.182 3.938 4.120 -0.000 0.000 0.249 343 V C 2.563 178.683 176.094 0.043 0.000 1.055 343 V CA 1.923 64.136 62.300 -0.146 0.000 1.065 343 V CB -0.851 30.837 31.823 -0.225 0.000 0.681 343 V HN 0.658 nan 8.190 nan 0.000 0.462 344 R N 0.205 120.773 120.500 0.114 0.000 2.083 344 R HA -0.184 4.156 4.340 -0.000 0.000 0.237 344 R C 2.352 178.694 176.300 0.069 0.000 1.137 344 R CA 2.229 58.417 56.100 0.147 0.000 0.951 344 R CB -0.514 29.913 30.300 0.212 0.000 0.851 344 R HN 0.484 nan 8.270 nan 0.000 0.434 345 T N 0.695 115.250 114.554 0.001 0.000 2.708 345 T HA -0.101 4.249 4.350 -0.000 0.000 0.266 345 T C 1.805 176.485 174.700 -0.032 0.000 1.037 345 T CA 1.438 63.510 62.100 -0.047 0.000 1.146 345 T CB -0.330 68.455 68.868 -0.138 0.000 0.865 345 T HN 0.494 nan 8.240 nan 0.000 0.435 346 A N 0.825 123.622 122.820 -0.038 0.000 1.908 346 A HA -0.087 4.233 4.320 -0.000 0.000 0.218 346 A C 2.566 180.147 177.584 -0.004 0.000 1.181 346 A CA 1.623 53.642 52.037 -0.029 0.000 0.627 346 A CB -0.996 17.979 19.000 -0.041 0.000 0.818 346 A HN 0.374 nan 8.150 nan 0.000 0.445 347 V N -0.056 119.872 119.914 0.023 0.000 2.323 347 V HA -0.214 3.906 4.120 -0.000 0.000 0.244 347 V C 2.400 178.505 176.094 0.019 0.000 1.041 347 V CA 1.729 64.050 62.300 0.034 0.000 1.025 347 V CB -0.676 31.195 31.823 0.080 0.000 0.656 347 V HN 0.562 nan 8.190 nan 0.000 0.451 348 I N 0.824 121.407 120.570 0.022 0.000 2.151 348 I HA -0.306 3.863 4.170 -0.000 0.000 0.243 348 I C 2.391 178.505 176.117 -0.005 0.000 1.080 348 I CA 1.806 63.111 61.300 0.008 0.000 1.339 348 I CB -0.484 37.523 38.000 0.013 0.000 1.039 348 I HN 0.381 nan 8.210 nan 0.000 0.409 349 N N 0.900 119.595 118.700 -0.010 0.000 2.142 349 N HA -0.108 4.632 4.740 -0.000 0.000 0.186 349 N C 1.869 177.370 175.510 -0.015 0.000 1.023 349 N CA 1.598 54.639 53.050 -0.015 0.000 0.852 349 N CB -0.531 37.944 38.487 -0.021 0.000 0.998 349 N HN 0.369 nan 8.380 nan 0.000 0.424 350 A N 1.035 123.847 122.820 -0.014 0.000 1.877 350 A HA -0.006 4.314 4.320 -0.000 0.000 0.216 350 A C 2.335 179.907 177.584 -0.021 0.000 1.186 350 A CA 2.076 54.103 52.037 -0.017 0.000 0.620 350 A CB -1.069 17.921 19.000 -0.016 0.000 0.822 350 A HN 0.306 nan 8.150 nan 0.000 0.443 351 A N 0.039 122.847 122.820 -0.020 0.000 1.986 351 A HA -0.120 4.200 4.320 -0.000 0.000 0.220 351 A C 2.348 179.915 177.584 -0.028 0.000 1.171 351 A CA 2.433 54.454 52.037 -0.027 0.000 0.640 351 A CB -0.753 18.232 19.000 -0.026 0.000 0.811 351 A HN 1.148 nan 8.150 nan 0.000 0.451 352 S N -2.427 113.260 115.700 -0.022 0.000 2.556 352 S HA 0.399 4.869 4.470 -0.000 0.000 0.216 352 S C 1.397 175.985 174.600 -0.020 0.000 0.970 352 S CA 1.061 59.248 58.200 -0.021 0.000 0.912 352 S CB -0.187 63.003 63.200 -0.016 0.000 0.790 352 S HN 1.926 nan 8.310 nan 0.000 0.504 353 G N 2.164 110.952 108.800 -0.020 0.000 2.175 353 G HA2 -0.393 3.567 3.960 -0.000 0.000 0.265 353 G HA3 -0.393 3.567 3.960 -0.000 0.000 0.265 353 G C 0.864 175.756 174.900 -0.015 0.000 0.979 353 G CA 0.582 45.671 45.100 -0.018 0.000 0.663 353 G HN 0.569 nan 8.290 nan 0.000 0.533 354 R N -0.274 120.217 120.500 -0.014 0.000 2.152 354 R HA 0.024 4.364 4.340 -0.000 0.000 0.232 354 R C 1.079 177.372 176.300 -0.012 0.000 1.117 354 R CA 1.665 57.757 56.100 -0.012 0.000 0.981 354 R CB -0.010 30.283 30.300 -0.013 0.000 0.870 354 R HN 0.625 nan 8.270 nan 0.000 0.451 355 Q N -0.924 118.868 119.800 -0.013 0.000 2.495 355 Q HA 0.192 4.532 4.340 -0.000 0.000 0.287 355 Q C -0.973 175.019 176.000 -0.013 0.000 1.078 355 Q CA -0.702 55.093 55.803 -0.012 0.000 0.793 355 Q CB 2.416 31.145 28.738 -0.014 0.000 1.459 355 Q HN 0.144 nan 8.270 nan 0.000 0.422 356 T N -2.598 111.950 114.554 -0.011 0.000 2.849 356 T HA 0.204 4.554 4.350 -0.000 0.000 0.284 356 T C 1.346 176.039 174.700 -0.012 0.000 1.004 356 T CA -0.665 61.428 62.100 -0.011 0.000 1.021 356 T CB 0.692 69.556 68.868 -0.007 0.000 1.013 356 T HN 0.322 nan 8.240 nan 0.000 0.527 357 V N 1.499 121.405 119.914 -0.013 0.000 2.250 357 V HA -0.224 3.896 4.120 -0.000 0.000 0.250 357 V C 2.521 178.607 176.094 -0.012 0.000 1.060 357 V CA 2.420 64.711 62.300 -0.014 0.000 1.030 357 V CB -0.999 30.816 31.823 -0.013 0.000 0.643 357 V HN 0.908 nan 8.190 nan 0.000 0.445 358 D N -0.112 120.283 120.400 -0.008 0.000 2.106 358 D HA -0.214 4.426 4.640 -0.000 0.000 0.191 358 D C 2.262 178.558 176.300 -0.007 0.000 0.997 358 D CA 1.868 55.865 54.000 -0.006 0.000 0.834 358 D CB -0.313 40.487 40.800 -0.001 0.000 0.956 358 D HN 0.824 nan 8.370 nan 0.000 0.448 359 E N 0.554 120.750 120.200 -0.007 0.000 2.072 359 E HA -0.082 4.268 4.350 -0.000 0.000 0.191 359 E C 2.086 178.678 176.600 -0.013 0.000 0.985 359 E CA 1.166 57.562 56.400 -0.007 0.000 0.801 359 E CB -0.253 29.444 29.700 -0.005 0.000 0.750 359 E HN 0.173 nan 8.360 nan 0.000 0.452 360 A N 1.773 124.583 122.820 -0.016 0.000 1.908 360 A HA -0.110 4.210 4.320 -0.000 0.000 0.218 360 A C 2.309 179.875 177.584 -0.029 0.000 1.181 360 A CA 1.323 53.346 52.037 -0.023 0.000 0.627 360 A CB -0.663 18.324 19.000 -0.022 0.000 0.818 360 A HN 0.298 nan 8.150 nan 0.000 0.445 361 L N -1.192 120.017 121.223 -0.024 0.000 2.131 361 L HA -0.110 4.230 4.340 -0.000 0.000 0.206 361 L C 2.552 179.407 176.870 -0.024 0.000 1.087 361 L CA 1.505 56.328 54.840 -0.027 0.000 0.767 361 L CB -0.326 41.718 42.059 -0.024 0.000 0.917 361 L HN 0.382 nan 8.230 nan 0.000 0.441 362 K N 0.716 121.106 120.400 -0.016 0.000 2.063 362 K HA -0.223 4.097 4.320 -0.000 0.000 0.208 362 K C 1.566 178.160 176.600 -0.010 0.000 1.048 362 K CA 1.823 58.105 56.287 -0.008 0.000 0.928 362 K CB -0.241 32.258 32.500 -0.002 0.000 0.713 362 K HN 0.163 nan 8.250 nan 0.000 0.442 363 D N -0.296 120.093 120.400 -0.018 0.000 2.178 363 D HA -0.063 4.577 4.640 -0.000 0.000 0.202 363 D C 1.634 177.910 176.300 -0.039 0.000 0.974 363 D CA 1.403 55.389 54.000 -0.023 0.000 0.841 363 D CB -0.167 40.616 40.800 -0.028 0.000 0.953 363 D HN 0.385 nan 8.370 nan 0.000 0.478 364 A N 0.577 123.362 122.820 -0.058 0.000 2.016 364 A HA 0.181 4.501 4.320 -0.000 0.000 0.217 364 A C 2.216 179.762 177.584 -0.064 0.000 1.162 364 A CA 1.429 53.406 52.037 -0.101 0.000 0.662 364 A CB -0.265 18.642 19.000 -0.155 0.000 0.812 364 A HN 0.203 nan 8.150 nan 0.000 0.450 365 A N -0.774 122.033 122.820 -0.021 0.000 1.897 365 A HA 0.057 4.377 4.320 -0.000 0.000 0.215 365 A C 0.852 178.464 177.584 0.048 0.000 1.181 365 A CA 1.544 53.592 52.037 0.019 0.000 0.620 365 A CB -0.126 18.877 19.000 0.005 0.000 0.821 365 A HN 0.377 nan 8.150 nan 0.000 0.443 366 D N -0.474 119.945 120.400 0.031 0.000 2.412 366 D HA 0.421 5.061 4.640 -0.000 0.000 0.276 366 D C -2.940 173.379 176.300 0.031 0.000 1.196 366 D CA -1.784 52.243 54.000 0.045 0.000 0.905 366 D CB 0.837 41.660 40.800 0.039 0.000 1.081 366 D HN 0.033 nan 8.370 nan 0.000 0.502 367 P HA 0.290 nan 4.420 nan 0.000 0.268 367 P C 0.263 177.587 177.300 0.039 0.000 1.205 367 P CA -0.246 62.874 63.100 0.032 0.000 0.771 367 P CB 1.329 33.041 31.700 0.020 0.000 0.858 368 G N 0.358 109.173 108.800 0.025 0.000 2.753 368 G HA2 0.228 4.188 3.960 -0.000 0.000 0.285 368 G HA3 0.228 4.188 3.960 -0.000 0.000 0.285 368 G C -0.168 174.723 174.900 -0.016 0.000 1.344 368 G CA -0.338 44.733 45.100 -0.048 0.000 1.050 368 G HN 0.348 nan 8.290 nan 0.000 0.532 369 Y N 0.289 120.644 120.300 0.092 0.000 2.421 369 Y HA -0.065 4.485 4.550 0.001 0.000 0.292 369 Y C 2.543 178.515 175.900 0.120 0.000 1.136 369 Y CA 1.428 59.569 58.100 0.068 0.000 1.255 369 Y CB 0.135 38.578 38.460 -0.027 0.000 0.991 369 Y HN 0.505 nan 8.280 nan 0.000 0.552 370 D N -1.243 119.271 120.400 0.190 0.000 2.363 370 D HA -0.039 4.601 4.640 -0.000 0.000 0.226 370 D C 0.735 177.089 176.300 0.090 0.000 1.020 370 D CA 0.254 54.328 54.000 0.123 0.000 0.892 370 D CB -0.299 40.548 40.800 0.078 0.000 0.900 370 D HN 0.108 nan 8.370 nan 0.000 0.531 371 S N -0.082 115.688 115.700 0.117 0.000 2.580 371 S HA 0.153 4.623 4.470 -0.000 0.000 0.274 371 S C 1.214 175.789 174.600 -0.042 0.000 1.329 371 S CA -0.777 57.431 58.200 0.014 0.000 1.036 371 S CB 0.680 63.873 63.200 -0.013 0.000 0.919 371 S HN 0.077 nan 8.310 nan 0.000 0.515 372 I N 5.718 126.191 120.570 -0.161 0.000 2.236 372 I HA -0.220 3.950 4.170 -0.000 0.000 0.249 372 I C 1.930 177.895 176.117 -0.253 0.000 1.102 372 I CA 1.783 62.915 61.300 -0.280 0.000 1.365 372 I CB -0.412 37.240 38.000 -0.579 0.000 1.051 372 I HN 0.857 nan 8.210 nan 0.000 0.420 373 I N -2.210 118.197 120.570 -0.270 0.000 2.567 373 I HA -0.278 3.892 4.170 -0.000 0.000 0.257 373 I C 1.397 177.344 176.117 -0.283 0.000 1.184 373 I CA 1.699 62.856 61.300 -0.239 0.000 1.451 373 I CB -0.809 36.950 38.000 -0.400 0.000 1.089 373 I HN 0.198 nan 8.210 nan 0.000 0.441 374 Y N 0.985 121.329 120.300 0.073 0.000 2.507 374 Y HA 0.394 4.944 4.550 -0.000 0.000 0.254 374 Y C 1.234 177.192 175.900 0.096 0.000 1.171 374 Y CA -0.704 57.455 58.100 0.099 0.000 1.238 374 Y CB 0.218 38.752 38.460 0.122 0.000 1.148 374 Y HN 0.023 nan 8.280 nan 0.000 0.525 375 R N 0.208 120.815 120.500 0.178 0.000 2.615 375 R HA 0.207 4.547 4.340 -0.000 0.000 0.270 375 R C 0.866 177.252 176.300 0.143 0.000 1.081 375 R CA 0.023 56.206 56.100 0.138 0.000 1.154 375 R CB 0.782 31.135 30.300 0.090 0.000 1.063 375 R HN 0.254 nan 8.270 nan 0.000 0.519 376 M N 0.481 120.149 119.600 0.114 0.000 2.398 376 M HA -0.013 4.467 4.480 -0.000 0.000 0.261 376 M C 0.499 176.855 176.300 0.093 0.000 1.125 376 M CA 0.837 56.197 55.300 0.100 0.000 1.183 376 M CB 0.133 32.779 32.600 0.077 0.000 1.322 376 M HN 0.892 nan 8.290 nan 0.000 0.467 377 T N 0.000 114.601 114.554 0.078 0.000 3.816 377 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 377 T CA 0.000 62.140 62.100 0.067 0.000 1.349 377 T CB 0.000 68.903 68.868 0.059 0.000 0.612 377 T HN 0.000 nan 8.240 nan 0.000 0.658