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 1w3a_1_A DATA FIRST_RESID 3 DATA SEQUENCE DIYIPPEGLY FRLLGFASRQ VIFARNSPSP DVGLSPVNDQ ATDQYFSLIY DATA SEQUENCE GTGEHAGLYA IKSKATGKVL FSRRPAEPYV GQIDGDGRYP DNWFKIEPGK DATA SEQUENCE TYLSKYFRLV QPSTGTALVS RTHLQPYFWN HPQTEVFDDQ YFTFLFEDMS DATA SEQUENCE IDKIEYDLKD GRILSSTPNV LATQTLENTS SQTQEMSFNL SQTLTQTSTF DATA SEQUENCE AYTAGFTIAV GTAFKAGVPI FAETEFKVDI SVDNQWNWGE ENTFSKTYTA DATA SEQUENCE TFSVRAGPGE TVKAVSTVDS GIINVPFTAY LSSKSTGFEV TTEGIWRGVS DATA SEQUENCE SWDLRHTLTS VTA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 D HA 0.000 nan 4.640 nan 0.000 0.175 3 D C 0.000 176.380 176.300 0.134 0.000 2.045 3 D CA 0.000 54.061 54.000 0.101 0.000 0.868 3 D CB 0.000 40.856 40.800 0.093 0.000 0.688 4 I N 2.183 122.829 120.570 0.126 0.000 2.836 4 I HA 0.062 4.232 4.170 -0.001 0.000 0.285 4 I C -0.056 176.170 176.117 0.181 0.000 1.174 4 I CA -0.251 61.145 61.300 0.161 0.000 1.405 4 I CB 0.559 38.648 38.000 0.148 0.000 1.385 4 I HN 0.444 nan 8.210 nan 0.000 0.594 5 Y N 7.237 127.610 120.300 0.122 0.000 2.404 5 Y HA 0.312 4.861 4.550 -0.001 0.000 0.344 5 Y C -0.371 175.592 175.900 0.105 0.000 0.995 5 Y CA -0.637 57.531 58.100 0.113 0.000 1.201 5 Y CB 0.245 38.768 38.460 0.105 0.000 1.151 5 Y HN 0.182 nan 8.280 nan 0.000 0.517 6 I N 9.244 129.520 120.570 -0.489 0.000 2.359 6 I HA 0.301 4.470 4.170 -0.001 0.000 0.294 6 I C -2.255 173.424 176.117 -0.730 0.000 0.987 6 I CA -2.711 58.282 61.300 -0.510 0.000 1.225 6 I CB 1.165 38.907 38.000 -0.430 0.000 1.366 6 I HN 0.539 nan 8.210 nan 0.000 0.466 7 P HA 0.274 nan 4.420 nan 0.000 0.275 7 P C -2.616 174.655 177.300 -0.048 0.000 1.228 7 P CA -1.122 61.805 63.100 -0.290 0.000 0.786 7 P CB -0.003 31.688 31.700 -0.016 0.000 0.927 8 P HA 0.127 nan 4.420 nan 0.000 0.282 8 P C 0.858 178.097 177.300 -0.102 0.000 1.286 8 P CA -0.024 63.042 63.100 -0.056 0.000 0.777 8 P CB 0.872 32.595 31.700 0.039 0.000 1.184 9 E N -0.361 119.745 120.200 -0.157 0.000 2.150 9 E HA -0.067 4.282 4.350 -0.001 0.000 0.193 9 E C 1.853 178.261 176.600 -0.319 0.000 0.985 9 E CA 1.274 57.604 56.400 -0.116 0.000 0.814 9 E CB -0.652 29.013 29.700 -0.059 0.000 0.752 9 E HN 0.621 nan 8.360 nan 0.000 0.466 10 G N 0.989 109.454 108.800 -0.559 0.000 3.124 10 G HA2 0.109 4.068 3.960 -0.001 0.000 0.212 10 G HA3 0.109 4.068 3.960 -0.001 0.000 0.212 10 G C 0.101 174.276 174.900 -1.208 0.000 1.181 10 G CA -0.184 44.414 45.100 -0.838 0.000 0.803 10 G HN -0.024 nan 8.290 nan 0.000 0.529 11 L N 0.317 120.940 121.223 -1.001 0.000 2.341 11 L HA 0.655 4.994 4.340 -0.001 0.000 0.278 11 L C -1.256 175.428 176.870 -0.311 0.000 1.005 11 L CA -1.729 52.732 54.840 -0.632 0.000 0.818 11 L CB 1.311 43.106 42.059 -0.440 0.000 1.259 11 L HN 0.109 nan 8.230 nan 0.000 0.418 12 Y N 4.985 125.327 120.300 0.070 0.000 2.403 12 Y HA 0.698 5.246 4.550 -0.002 0.000 0.323 12 Y C -0.206 175.915 175.900 0.368 0.000 1.226 12 Y CA -0.122 58.036 58.100 0.096 0.000 1.235 12 Y CB 1.475 40.011 38.460 0.128 0.000 1.248 12 Y HN 0.564 nan 8.280 nan 0.000 0.489 13 F N -1.686 118.548 119.950 0.474 0.000 2.741 13 F HA 0.792 5.318 4.527 -0.001 0.000 0.311 13 F C -1.626 174.252 175.800 0.130 0.000 1.149 13 F CA -1.729 56.423 58.000 0.255 0.000 0.930 13 F CB 1.070 40.132 39.000 0.102 0.000 1.312 13 F HN 0.142 nan 8.300 nan 0.000 0.450 14 R N 0.918 121.598 120.500 0.301 0.000 2.643 14 R HA 0.748 5.088 4.340 -0.001 0.000 0.272 14 R C -1.284 175.210 176.300 0.324 0.000 0.995 14 R CA -0.847 55.371 56.100 0.197 0.000 1.032 14 R CB 1.377 31.660 30.300 -0.028 0.000 1.126 14 R HN 0.797 nan 8.270 nan 0.000 0.505 15 L N 3.135 124.480 121.223 0.202 0.000 2.297 15 L HA 0.392 4.731 4.340 -0.001 0.000 0.277 15 L C -0.847 176.108 176.870 0.142 0.000 1.040 15 L CA -0.832 54.075 54.840 0.111 0.000 0.867 15 L CB 0.960 42.988 42.059 -0.051 0.000 1.244 15 L HN 0.274 nan 8.230 nan 0.000 0.433 16 L N 2.961 124.216 121.223 0.055 0.000 2.290 16 L HA 0.555 4.894 4.340 -0.001 0.000 0.284 16 L C 0.702 177.590 176.870 0.030 0.000 1.078 16 L CA 0.238 55.100 54.840 0.035 0.000 0.815 16 L CB 1.221 43.274 42.059 -0.010 0.000 1.162 16 L HN 0.448 nan 8.230 nan 0.000 0.435 17 G N 3.631 112.407 108.800 -0.040 0.000 2.390 17 G HA2 0.122 4.081 3.960 -0.001 0.000 0.270 17 G HA3 0.122 4.081 3.960 -0.001 0.000 0.270 17 G C 0.278 175.181 174.900 0.006 0.000 1.211 17 G CA -0.313 44.656 45.100 -0.218 0.000 0.842 17 G HN 0.804 nan 8.290 nan 0.000 0.519 18 F N 2.967 122.854 119.950 -0.104 0.000 2.069 18 F HA -0.134 4.392 4.527 -0.001 0.000 0.298 18 F C 2.501 178.206 175.800 -0.159 0.000 1.113 18 F CA 2.570 60.427 58.000 -0.237 0.000 1.214 18 F CB -0.037 38.681 39.000 -0.469 0.000 0.978 18 F HN 0.434 nan 8.300 nan 0.000 0.474 19 A N -0.277 122.535 122.820 -0.015 0.000 1.855 19 A HA -0.107 4.212 4.320 -0.001 0.000 0.213 19 A C 2.304 179.831 177.584 -0.095 0.000 1.195 19 A CA 1.809 53.816 52.037 -0.050 0.000 0.610 19 A CB -1.421 17.657 19.000 0.130 0.000 0.837 19 A HN 0.508 nan 8.150 nan 0.000 0.444 20 S N -1.063 114.593 115.700 -0.074 0.000 2.428 20 S HA -0.100 4.370 4.470 -0.001 0.000 0.230 20 S C 1.066 175.608 174.600 -0.097 0.000 1.014 20 S CA 0.816 58.968 58.200 -0.080 0.000 0.957 20 S CB -0.431 62.731 63.200 -0.063 0.000 0.784 20 S HN 0.523 nan 8.310 nan 0.000 0.499 21 R N 0.639 121.076 120.500 -0.106 0.000 3.741 21 R HA -0.161 4.178 4.340 -0.001 0.000 0.292 21 R C -0.330 175.941 176.300 -0.049 0.000 1.176 21 R CA 1.031 57.080 56.100 -0.085 0.000 0.794 21 R CB -2.014 28.220 30.300 -0.111 0.000 1.213 21 R HN 0.670 nan 8.270 nan 0.000 0.494 22 Q N -0.784 118.994 119.800 -0.037 0.000 2.496 22 Q HA 0.666 5.006 4.340 -0.001 0.000 0.286 22 Q C -0.970 175.044 176.000 0.023 0.000 1.103 22 Q CA -0.918 54.879 55.803 -0.009 0.000 0.813 22 Q CB 3.162 31.886 28.738 -0.023 0.000 1.444 22 Q HN -0.025 nan 8.270 nan 0.000 0.443 23 V N 1.596 121.540 119.914 0.050 0.000 2.715 23 V HA 0.449 4.568 4.120 -0.001 0.000 0.310 23 V C -0.458 175.677 176.094 0.068 0.000 1.054 23 V CA -0.661 61.680 62.300 0.068 0.000 0.928 23 V CB 1.854 33.714 31.823 0.062 0.000 1.007 23 V HN 0.606 nan 8.190 nan 0.000 0.437 24 I N 5.505 126.074 120.570 -0.003 0.000 2.529 24 I HA 0.239 4.408 4.170 -0.001 0.000 0.284 24 I C -0.299 175.893 176.117 0.126 0.000 1.082 24 I CA 0.209 61.391 61.300 -0.196 0.000 1.406 24 I CB 0.431 38.100 38.000 -0.551 0.000 1.405 24 I HN 0.617 nan 8.210 nan 0.000 0.548 25 F N 4.482 124.432 119.950 -0.000 0.000 2.538 25 F HA 0.893 5.419 4.527 -0.001 0.000 0.325 25 F C -0.525 175.346 175.800 0.117 0.000 1.066 25 F CA -1.095 56.962 58.000 0.094 0.000 0.946 25 F CB 1.510 40.530 39.000 0.033 0.000 1.199 25 F HN 0.373 nan 8.300 nan 0.000 0.473 26 A N 3.821 126.818 122.820 0.295 0.000 2.446 26 A HA 0.714 5.033 4.320 -0.001 0.000 0.282 26 A C -0.859 176.819 177.584 0.156 0.000 1.102 26 A CA -0.943 51.210 52.037 0.193 0.000 0.737 26 A CB 0.957 20.068 19.000 0.185 0.000 1.212 26 A HN 1.021 nan 8.150 nan 0.000 0.434 27 R N 1.438 122.069 120.500 0.217 0.000 2.930 27 R HA 0.577 4.916 4.340 -0.001 0.000 0.257 27 R C -0.744 175.624 176.300 0.113 0.000 1.107 27 R CA -0.943 55.237 56.100 0.133 0.000 0.999 27 R CB 0.789 31.166 30.300 0.129 0.000 1.209 27 R HN 0.385 nan 8.270 nan 0.000 0.486 28 N N -0.082 118.663 118.700 0.075 0.000 2.258 28 N HA -0.010 4.729 4.740 -0.001 0.000 0.183 28 N C 0.037 175.590 175.510 0.071 0.000 1.029 28 N CA 1.265 54.357 53.050 0.069 0.000 0.857 28 N CB 0.123 38.638 38.487 0.047 0.000 1.008 28 N HN 0.684 nan 8.380 nan 0.000 0.433 29 S N 0.268 116.002 115.700 0.056 0.000 2.634 29 S HA 0.717 5.187 4.470 -0.001 0.000 0.296 29 S C -2.759 171.863 174.600 0.037 0.000 1.104 29 S CA -1.272 56.958 58.200 0.050 0.000 0.920 29 S CB 2.337 65.556 63.200 0.032 0.000 1.111 29 S HN -0.142 nan 8.310 nan 0.000 0.493 30 P HA 0.424 nan 4.420 nan 0.000 0.312 30 P C 0.861 178.207 177.300 0.076 0.000 1.307 30 P CA -0.561 62.563 63.100 0.040 0.000 0.738 30 P CB 0.124 31.834 31.700 0.018 0.000 1.422 31 S N -0.397 115.345 115.700 0.069 0.000 2.353 31 S HA -0.037 4.432 4.470 -0.001 0.000 0.222 31 S C -1.306 173.357 174.600 0.104 0.000 1.035 31 S CA 1.331 59.576 58.200 0.075 0.000 1.025 31 S CB -2.032 61.201 63.200 0.056 0.000 0.902 31 S HN 0.593 nan 8.310 nan 0.000 0.440 32 P HA 0.222 nan 4.420 nan 0.000 0.279 32 P C -0.311 177.139 177.300 0.250 0.000 1.318 32 P CA -0.111 63.092 63.100 0.172 0.000 0.819 32 P CB 0.614 32.428 31.700 0.189 0.000 0.927 33 D N 2.256 122.772 120.400 0.194 0.000 2.289 33 D HA -0.040 4.599 4.640 -0.001 0.000 0.207 33 D C 0.508 176.917 176.300 0.183 0.000 0.966 33 D CA 0.346 54.473 54.000 0.212 0.000 0.868 33 D CB 0.276 41.168 40.800 0.153 0.000 0.943 33 D HN 0.256 nan 8.370 nan 0.000 0.514 34 V N -3.502 116.428 119.914 0.026 0.000 2.823 34 V HA 0.879 4.998 4.120 -0.001 0.000 0.312 34 V C 0.088 175.824 176.094 -0.597 0.000 1.072 34 V CA -0.067 62.039 62.300 -0.323 0.000 0.937 34 V CB 1.641 33.436 31.823 -0.047 0.000 1.013 34 V HN 0.320 nan 8.190 nan 0.000 0.430 35 G N 2.318 110.243 108.800 -1.459 0.000 2.450 35 G HA2 0.498 4.458 3.960 -0.001 0.000 0.273 35 G HA3 0.498 4.458 3.960 -0.001 0.000 0.273 35 G C -1.828 172.676 174.900 -0.659 0.000 1.221 35 G CA -0.858 43.784 45.100 -0.764 0.000 0.900 35 G HN 0.873 nan 8.290 nan 0.000 0.483 36 L N 0.687 121.930 121.223 0.034 0.000 2.334 36 L HA 0.801 5.141 4.340 -0.001 0.000 0.273 36 L C 0.006 177.100 176.870 0.373 0.000 1.013 36 L CA -0.874 54.066 54.840 0.167 0.000 0.816 36 L CB 1.949 44.074 42.059 0.109 0.000 1.278 36 L HN 0.664 nan 8.230 nan 0.000 0.431 37 S N 2.273 118.137 115.700 0.274 0.000 2.541 37 S HA 0.633 5.102 4.470 -0.001 0.000 0.271 37 S C -2.855 171.781 174.600 0.061 0.000 1.133 37 S CA -1.258 57.029 58.200 0.145 0.000 0.876 37 S CB 2.358 65.613 63.200 0.091 0.000 1.105 37 S HN 0.220 nan 8.310 nan 0.000 0.470 38 P HA 0.049 nan 4.420 nan 0.000 0.265 38 P C -0.571 176.736 177.300 0.011 0.000 1.187 38 P CA -0.178 62.923 63.100 0.001 0.000 0.766 38 P CB 0.221 31.913 31.700 -0.014 0.000 0.820 39 V N 3.846 123.767 119.914 0.012 0.000 2.599 39 V HA -0.054 4.065 4.120 -0.001 0.000 0.300 39 V C 0.897 177.003 176.094 0.020 0.000 1.034 39 V CA 0.722 63.031 62.300 0.016 0.000 1.115 39 V CB -0.613 31.219 31.823 0.014 0.000 0.934 39 V HN 0.624 nan 8.190 nan 0.000 0.485 40 N N 3.055 121.773 118.700 0.030 0.000 2.540 40 N HA 0.240 4.980 4.740 -0.001 0.000 0.275 40 N C 0.401 175.967 175.510 0.094 0.000 1.053 40 N CA -0.637 52.440 53.050 0.044 0.000 0.876 40 N CB 1.189 39.691 38.487 0.024 0.000 1.284 40 N HN 0.611 nan 8.380 nan 0.000 0.518 41 D N 1.999 122.465 120.400 0.110 0.000 2.182 41 D HA -0.169 4.470 4.640 -0.001 0.000 0.201 41 D C 0.823 177.267 176.300 0.240 0.000 0.986 41 D CA 1.578 55.696 54.000 0.196 0.000 0.847 41 D CB 0.382 41.271 40.800 0.149 0.000 0.942 41 D HN 0.710 nan 8.370 nan 0.000 0.467 42 Q N -0.372 119.500 119.800 0.121 0.000 2.425 42 Q HA 0.201 4.540 4.340 -0.001 0.000 0.204 42 Q C 0.359 176.381 176.000 0.038 0.000 0.933 42 Q CA -0.045 55.787 55.803 0.048 0.000 0.939 42 Q CB 0.632 29.378 28.738 0.013 0.000 1.044 42 Q HN 0.053 nan 8.270 nan 0.000 0.513 43 A N 0.659 123.538 122.820 0.098 0.000 2.437 43 A HA 0.157 4.476 4.320 -0.001 0.000 0.303 43 A C 0.894 178.560 177.584 0.137 0.000 1.324 43 A CA -0.264 51.813 52.037 0.068 0.000 0.983 43 A CB 0.239 19.262 19.000 0.039 0.000 1.142 43 A HN 0.151 nan 8.150 nan 0.000 0.541 44 T N 1.773 116.334 114.554 0.011 0.000 2.759 44 T HA -0.167 4.182 4.350 -0.001 0.000 0.269 44 T C 1.491 176.195 174.700 0.008 0.000 1.042 44 T CA 1.715 63.786 62.100 -0.049 0.000 1.140 44 T CB -0.333 68.441 68.868 -0.157 0.000 0.864 44 T HN 0.754 nan 8.240 nan 0.000 0.455 45 D N 1.254 121.648 120.400 -0.009 0.000 4.228 45 D HA -0.197 4.442 4.640 -0.001 0.000 0.194 45 D C 1.895 178.204 176.300 0.016 0.000 1.356 45 D CA 1.689 55.696 54.000 0.012 0.000 0.871 45 D CB -0.170 40.648 40.800 0.029 0.000 0.889 45 D HN 0.564 nan 8.370 nan 0.000 0.585 46 Q N -1.866 117.988 119.800 0.091 0.000 2.282 46 Q HA 0.060 4.399 4.340 -0.001 0.000 0.206 46 Q C -0.290 175.704 176.000 -0.010 0.000 0.878 46 Q CA -0.127 55.736 55.803 0.100 0.000 0.944 46 Q CB 0.605 29.370 28.738 0.045 0.000 1.100 46 Q HN 0.351 nan 8.270 nan 0.000 0.509 47 Y N -0.264 119.925 120.300 -0.186 0.000 2.361 47 Y HA 0.425 4.975 4.550 -0.000 0.000 0.332 47 Y C -0.352 175.262 175.900 -0.476 0.000 1.101 47 Y CA -0.697 57.307 58.100 -0.160 0.000 1.137 47 Y CB 0.827 39.179 38.460 -0.181 0.000 1.207 47 Y HN -0.131 nan 8.280 nan 0.000 0.463 48 F N 0.257 120.119 119.950 -0.148 0.000 2.613 48 F HA 0.596 5.123 4.527 -0.001 0.000 0.310 48 F C -0.266 175.048 175.800 -0.810 0.000 1.085 48 F CA -0.940 56.848 58.000 -0.353 0.000 0.945 48 F CB 2.149 40.919 39.000 -0.383 0.000 1.298 48 F HN 0.392 nan 8.300 nan 0.000 0.455 49 S N 1.390 116.917 115.700 -0.288 0.000 2.677 49 S HA 0.893 5.363 4.470 -0.001 0.000 0.304 49 S C -1.258 173.375 174.600 0.056 0.000 1.108 49 S CA -0.873 57.130 58.200 -0.327 0.000 0.944 49 S CB 1.701 64.613 63.200 -0.479 0.000 1.127 49 S HN 0.571 nan 8.310 nan 0.000 0.511 50 L N 0.770 122.130 121.223 0.227 0.000 2.344 50 L HA 0.600 4.939 4.340 -0.001 0.000 0.272 50 L C -0.755 176.299 176.870 0.307 0.000 1.035 50 L CA -0.928 54.094 54.840 0.304 0.000 0.807 50 L CB 1.259 43.505 42.059 0.312 0.000 1.237 50 L HN 0.610 nan 8.230 nan 0.000 0.442 51 I N 1.513 122.278 120.570 0.324 0.000 2.355 51 I HA 0.214 4.383 4.170 -0.001 0.000 0.288 51 I C -0.944 175.510 176.117 0.561 0.000 0.999 51 I CA -0.590 60.930 61.300 0.368 0.000 1.163 51 I CB 1.098 39.230 38.000 0.220 0.000 1.316 51 I HN 0.344 nan 8.210 nan 0.000 0.454 52 Y N 4.806 125.297 120.300 0.320 0.000 2.587 52 Y HA 0.228 4.778 4.550 -0.000 0.000 0.344 52 Y C 1.307 177.304 175.900 0.162 0.000 1.061 52 Y CA -0.333 57.918 58.100 0.251 0.000 1.370 52 Y CB 0.308 38.884 38.460 0.194 0.000 1.163 52 Y HN 0.631 nan 8.280 nan 0.000 0.527 53 G N 2.944 111.837 108.800 0.156 0.000 2.368 53 G HA2 0.328 4.288 3.960 -0.001 0.000 0.233 53 G HA3 0.328 4.288 3.960 -0.001 0.000 0.233 53 G C 0.173 174.978 174.900 -0.157 0.000 1.267 53 G CA 0.030 44.995 45.100 -0.225 0.000 0.873 53 G HN 0.666 nan 8.290 nan 0.000 0.539 54 T N -1.116 113.321 114.554 -0.196 0.000 2.858 54 T HA 0.818 5.167 4.350 -0.001 0.000 0.285 54 T C 1.079 175.677 174.700 -0.171 0.000 1.052 54 T CA 0.501 62.530 62.100 -0.119 0.000 1.009 54 T CB 1.501 70.340 68.868 -0.049 0.000 1.241 54 T HN 2.290 nan 8.240 nan 0.000 0.542 55 G N 1.006 109.725 108.800 -0.134 0.000 2.561 55 G HA2 -0.305 3.655 3.960 -0.001 0.000 0.289 55 G HA3 -0.305 3.655 3.960 -0.001 0.000 0.289 55 G C 0.670 175.441 174.900 -0.214 0.000 1.169 55 G CA 0.657 45.661 45.100 -0.160 0.000 0.980 55 G HN 0.917 nan 8.290 nan 0.000 0.550 56 E N 0.398 120.406 120.200 -0.320 0.000 2.285 56 E HA -0.010 4.339 4.350 -0.001 0.000 0.194 56 E C 1.683 178.010 176.600 -0.455 0.000 0.997 56 E CA 0.666 56.840 56.400 -0.377 0.000 0.845 56 E CB -0.065 29.375 29.700 -0.433 0.000 0.782 56 E HN 0.601 nan 8.360 nan 0.000 0.491 57 H N 0.211 119.047 119.070 -0.390 0.000 2.533 57 H HA 0.247 4.803 4.556 -0.001 0.000 0.271 57 H C 0.419 175.497 175.328 -0.417 0.000 1.000 57 H CA 0.105 55.832 56.048 -0.535 0.000 1.149 57 H CB -0.250 28.840 29.762 -1.118 0.000 1.375 57 H HN 0.025 nan 8.280 nan 0.000 0.582 58 A N 0.387 123.084 122.820 -0.205 0.000 2.520 58 A HA 0.381 4.700 4.320 -0.001 0.000 0.245 58 A C 1.554 179.037 177.584 -0.169 0.000 1.072 58 A CA 0.784 52.721 52.037 -0.165 0.000 0.761 58 A CB -0.252 18.683 19.000 -0.109 0.000 1.004 58 A HN 0.555 nan 8.150 nan 0.000 0.499 59 G N 0.826 109.490 108.800 -0.226 0.000 2.176 59 G HA2 -0.188 3.772 3.960 -0.001 0.000 0.253 59 G HA3 -0.188 3.772 3.960 -0.001 0.000 0.253 59 G C -0.001 174.694 174.900 -0.341 0.000 0.979 59 G CA 0.528 45.498 45.100 -0.216 0.000 0.641 59 G HN 0.837 nan 8.290 nan 0.000 0.530 60 L N -1.608 119.322 121.223 -0.489 0.000 2.256 60 L HA 0.896 5.236 4.340 -0.001 0.000 0.261 60 L C -0.328 176.168 176.870 -0.624 0.000 1.022 60 L CA -1.663 52.980 54.840 -0.328 0.000 0.828 60 L CB 1.711 43.798 42.059 0.045 0.000 1.374 60 L HN 0.059 nan 8.230 nan 0.000 0.436 61 Y N -0.486 120.037 120.300 0.372 0.000 2.513 61 Y HA 0.641 5.190 4.550 -0.002 0.000 0.340 61 Y C -0.134 175.876 175.900 0.184 0.000 1.055 61 Y CA -0.788 57.482 58.100 0.284 0.000 1.020 61 Y CB 1.994 40.479 38.460 0.042 0.000 1.301 61 Y HN 0.539 nan 8.280 nan 0.000 0.453 62 A N 2.953 125.769 122.820 -0.007 0.000 2.306 62 A HA 0.875 5.195 4.320 -0.001 0.000 0.330 62 A C -0.917 176.694 177.584 0.044 0.000 1.146 62 A CA -0.700 51.174 52.037 -0.271 0.000 0.827 62 A CB 0.523 19.015 19.000 -0.846 0.000 1.178 62 A HN 0.717 nan 8.150 nan 0.000 0.490 63 I N 1.737 122.348 120.570 0.069 0.000 2.405 63 I HA 0.267 4.436 4.170 -0.001 0.000 0.280 63 I C 0.096 176.332 176.117 0.199 0.000 1.027 63 I CA -0.227 61.148 61.300 0.125 0.000 1.161 63 I CB 1.231 39.207 38.000 -0.041 0.000 1.300 63 I HN 0.620 nan 8.210 nan 0.000 0.463 64 K N 4.688 125.212 120.400 0.207 0.000 2.227 64 K HA 0.308 4.627 4.320 -0.001 0.000 0.280 64 K C 0.134 176.853 176.600 0.199 0.000 1.041 64 K CA -0.219 56.175 56.287 0.178 0.000 0.905 64 K CB 1.260 33.818 32.500 0.098 0.000 1.068 64 K HN 0.551 nan 8.250 nan 0.000 0.470 65 S N 3.383 119.147 115.700 0.107 0.000 2.533 65 S HA 0.019 4.488 4.470 -0.001 0.000 0.282 65 S C 1.034 175.524 174.600 -0.184 0.000 1.304 65 S CA -0.078 57.959 58.200 -0.272 0.000 1.063 65 S CB 0.972 64.067 63.200 -0.175 0.000 0.881 65 S HN 0.828 nan 8.310 nan 0.000 0.493 66 K N 3.860 124.097 120.400 -0.273 0.000 2.116 66 K HA 0.033 4.352 4.320 -0.001 0.000 0.203 66 K C 2.101 178.609 176.600 -0.153 0.000 1.052 66 K CA 1.051 57.258 56.287 -0.133 0.000 0.952 66 K CB -0.514 31.853 32.500 -0.222 0.000 0.729 66 K HN 0.757 nan 8.250 nan 0.000 0.446 67 A N 0.208 122.919 122.820 -0.181 0.000 1.902 67 A HA -0.121 4.198 4.320 -0.001 0.000 0.217 67 A C 2.040 179.583 177.584 -0.068 0.000 1.181 67 A CA 2.170 54.136 52.037 -0.118 0.000 0.623 67 A CB -0.605 18.336 19.000 -0.097 0.000 0.818 67 A HN 0.381 nan 8.150 nan 0.000 0.443 68 T N -2.983 111.536 114.554 -0.057 0.000 3.018 68 T HA 0.397 4.747 4.350 -0.001 0.000 0.246 68 T C 1.375 176.082 174.700 0.011 0.000 1.026 68 T CA 1.166 63.261 62.100 -0.008 0.000 1.081 68 T CB 0.417 69.295 68.868 0.017 0.000 0.970 68 T HN 1.391 nan 8.240 nan 0.000 0.475 69 G N 1.953 110.758 108.800 0.007 0.000 2.199 69 G HA2 -0.240 3.720 3.960 -0.001 0.000 0.254 69 G HA3 -0.240 3.720 3.960 -0.001 0.000 0.254 69 G C 0.237 175.173 174.900 0.059 0.000 0.982 69 G CA 0.421 45.541 45.100 0.033 0.000 0.632 69 G HN 0.464 nan 8.290 nan 0.000 0.529 70 K N -0.727 119.717 120.400 0.072 0.000 2.362 70 K HA 0.742 5.062 4.320 -0.001 0.000 0.245 70 K C -0.209 176.469 176.600 0.129 0.000 1.040 70 K CA -0.523 55.828 56.287 0.107 0.000 0.961 70 K CB 1.670 34.245 32.500 0.125 0.000 1.252 70 K HN 0.071 nan 8.250 nan 0.000 0.503 71 V N 1.590 121.596 119.914 0.154 0.000 2.789 71 V HA 0.291 4.410 4.120 -0.001 0.000 0.311 71 V C -0.594 175.618 176.094 0.197 0.000 1.073 71 V CA -0.918 61.468 62.300 0.145 0.000 0.921 71 V CB 1.889 33.749 31.823 0.061 0.000 1.009 71 V HN 0.509 nan 8.190 nan 0.000 0.426 72 L N 4.709 126.044 121.223 0.186 0.000 2.436 72 L HA 0.494 4.834 4.340 -0.001 0.000 0.265 72 L C -0.555 176.501 176.870 0.310 0.000 1.168 72 L CA 0.003 54.953 54.840 0.183 0.000 0.815 72 L CB 0.770 42.873 42.059 0.073 0.000 1.109 72 L HN 0.740 nan 8.230 nan 0.000 0.462 73 F N -0.002 120.066 119.950 0.197 0.000 2.601 73 F HA 0.677 5.204 4.527 -0.001 0.000 0.309 73 F C -0.641 175.231 175.800 0.119 0.000 1.089 73 F CA -0.880 57.190 58.000 0.116 0.000 0.940 73 F CB 1.807 40.808 39.000 0.003 0.000 1.273 73 F HN 0.229 nan 8.300 nan 0.000 0.450 74 S N 2.792 118.645 115.700 0.255 0.000 2.594 74 S HA 0.804 5.273 4.470 -0.001 0.000 0.296 74 S C -1.115 173.525 174.600 0.067 0.000 1.124 74 S CA -0.706 57.555 58.200 0.102 0.000 1.011 74 S CB 0.977 64.263 63.200 0.144 0.000 1.016 74 S HN 1.134 nan 8.310 nan 0.000 0.485 75 R N 3.097 123.608 120.500 0.018 0.000 2.710 75 R HA 0.577 4.917 4.340 -0.001 0.000 0.270 75 R C -0.465 175.664 176.300 -0.286 0.000 1.021 75 R CA -0.887 55.167 56.100 -0.076 0.000 0.889 75 R CB 0.714 31.007 30.300 -0.010 0.000 1.243 75 R HN 0.450 nan 8.270 nan 0.000 0.464 76 R N 0.239 120.529 120.500 -0.350 0.000 2.056 76 R HA 0.223 4.563 4.340 -0.001 0.000 0.215 76 R C -1.104 174.828 176.300 -0.614 0.000 1.205 76 R CA 0.546 56.263 56.100 -0.639 0.000 1.020 76 R CB -1.279 28.767 30.300 -0.424 0.000 0.911 76 R HN 0.519 nan 8.270 nan 0.000 0.451 77 P HA 0.010 nan 4.420 nan 0.000 0.213 77 P C -0.131 177.199 177.300 0.050 0.000 1.170 77 P CA 1.021 64.063 63.100 -0.097 0.000 0.889 77 P CB -0.260 31.402 31.700 -0.063 0.000 0.782 78 A N 0.402 123.244 122.820 0.037 0.000 2.450 78 A HA 0.164 4.483 4.320 -0.001 0.000 0.255 78 A C 0.190 177.913 177.584 0.232 0.000 1.096 78 A CA 0.034 52.127 52.037 0.094 0.000 0.778 78 A CB -0.528 18.473 19.000 0.002 0.000 1.031 78 A HN 0.038 nan 8.150 nan 0.000 0.494 79 E N 2.262 122.585 120.200 0.205 0.000 2.301 79 E HA 0.499 4.848 4.350 -0.001 0.000 0.275 79 E C -2.007 174.684 176.600 0.153 0.000 1.030 79 E CA -1.273 55.233 56.400 0.177 0.000 0.852 79 E CB 0.637 30.398 29.700 0.102 0.000 1.060 79 E HN 0.581 nan 8.360 nan 0.000 0.401 80 P HA 0.085 nan 4.420 nan 0.000 0.281 80 P C -0.117 177.289 177.300 0.177 0.000 1.249 80 P CA -0.245 62.971 63.100 0.194 0.000 0.810 80 P CB 0.549 32.407 31.700 0.263 0.000 1.008 81 Y N 0.228 120.296 120.300 -0.386 0.000 2.293 81 Y HA -0.029 4.520 4.550 -0.001 0.000 0.291 81 Y C 1.494 177.124 175.900 -0.451 0.000 1.137 81 Y CA 0.197 57.971 58.100 -0.543 0.000 1.202 81 Y CB -0.940 36.856 38.460 -1.107 0.000 0.990 81 Y HN 0.158 nan 8.280 nan 0.000 0.537 82 V N -2.899 116.725 119.914 -0.483 0.000 3.001 82 V HA 1.061 5.181 4.120 -0.001 0.000 0.314 82 V C 0.075 175.685 176.094 -0.807 0.000 1.099 82 V CA -0.277 61.592 62.300 -0.719 0.000 0.989 82 V CB 1.588 32.947 31.823 -0.773 0.000 1.040 82 V HN 0.248 nan 8.190 nan 0.000 0.434 83 G N 1.557 109.564 108.800 -1.322 0.000 2.399 83 G HA2 0.395 4.354 3.960 -0.001 0.000 0.256 83 G HA3 0.395 4.354 3.960 -0.001 0.000 0.256 83 G C -1.787 172.847 174.900 -0.444 0.000 1.236 83 G CA -0.382 44.319 45.100 -0.666 0.000 0.914 83 G HN 0.934 nan 8.290 nan 0.000 0.482 84 Q N -0.787 119.089 119.800 0.126 0.000 2.399 84 Q HA 0.827 5.166 4.340 -0.001 0.000 0.276 84 Q C -1.568 174.671 176.000 0.398 0.000 1.098 84 Q CA -0.849 55.109 55.803 0.258 0.000 0.827 84 Q CB 2.627 31.477 28.738 0.187 0.000 1.386 84 Q HN 0.676 nan 8.270 nan 0.000 0.443 85 I N 0.695 121.447 120.570 0.303 0.000 2.800 85 I HA 0.146 4.315 4.170 -0.001 0.000 0.294 85 I C -1.331 174.904 176.117 0.198 0.000 1.538 85 I CA -0.545 60.891 61.300 0.227 0.000 1.010 85 I CB 2.008 40.106 38.000 0.164 0.000 1.381 85 I HN 0.609 nan 8.210 nan 0.000 0.462 86 D N 3.825 124.329 120.400 0.173 0.000 2.346 86 D HA 0.409 5.048 4.640 -0.001 0.000 0.236 86 D C 0.177 176.580 176.300 0.171 0.000 1.259 86 D CA 1.746 55.837 54.000 0.150 0.000 0.898 86 D CB 0.458 41.334 40.800 0.125 0.000 1.178 86 D HN 1.022 nan 8.370 nan 0.000 0.457 87 G N 1.282 110.141 108.800 0.099 0.000 3.414 87 G HA2 -0.191 3.768 3.960 -0.001 0.000 0.504 87 G HA3 -0.191 3.768 3.960 -0.001 0.000 0.504 87 G C -0.506 174.418 174.900 0.041 0.000 0.936 87 G CA -0.591 44.534 45.100 0.042 0.000 0.748 87 G HN 0.458 nan 8.290 nan 0.000 0.408 88 D N 1.442 121.868 120.400 0.043 0.000 2.619 88 D HA 0.361 5.000 4.640 -0.001 0.000 0.238 88 D C 1.656 177.979 176.300 0.040 0.000 1.158 88 D CA 1.909 55.935 54.000 0.043 0.000 1.251 88 D CB -0.577 40.269 40.800 0.075 0.000 1.134 88 D HN 1.844 nan 8.370 nan 0.000 0.487 89 G N 1.589 110.354 108.800 -0.058 0.000 2.182 89 G HA2 -0.402 3.558 3.960 -0.001 0.000 0.248 89 G HA3 -0.402 3.558 3.960 -0.001 0.000 0.248 89 G C 1.203 176.216 174.900 0.188 0.000 1.042 89 G CA 0.271 45.314 45.100 -0.095 0.000 0.775 89 G HN 0.478 nan 8.290 nan 0.000 0.501 90 R N -1.185 119.285 120.500 -0.051 0.000 2.096 90 R HA -0.067 4.272 4.340 -0.001 0.000 0.240 90 R C 0.856 177.002 176.300 -0.258 0.000 1.139 90 R CA 1.684 57.609 56.100 -0.293 0.000 0.952 90 R CB -0.128 29.706 30.300 -0.776 0.000 0.854 90 R HN 0.569 nan 8.270 nan 0.000 0.436 91 Y N -0.429 119.935 120.300 0.107 0.000 2.335 91 Y HA 0.206 4.755 4.550 -0.001 0.000 0.323 91 Y C -1.348 174.645 175.900 0.154 0.000 1.224 91 Y CA -2.788 55.361 58.100 0.082 0.000 1.241 91 Y CB 0.511 38.963 38.460 -0.013 0.000 1.235 91 Y HN 0.026 nan 8.280 nan 0.000 0.492 92 P HA -0.135 nan 4.420 nan 0.000 0.223 92 P C 0.477 177.880 177.300 0.172 0.000 1.151 92 P CA 1.272 64.554 63.100 0.303 0.000 0.787 92 P CB 0.392 32.215 31.700 0.204 0.000 0.788 93 D N 0.001 120.455 120.400 0.090 0.000 2.354 93 D HA -0.090 4.550 4.640 -0.001 0.000 0.216 93 D C 1.015 177.244 176.300 -0.119 0.000 0.970 93 D CA 0.764 54.755 54.000 -0.016 0.000 0.905 93 D CB -0.356 40.434 40.800 -0.017 0.000 0.903 93 D HN 0.167 nan 8.370 nan 0.000 0.508 94 N N -0.763 117.829 118.700 -0.179 0.000 2.236 94 N HA 0.010 4.750 4.740 -0.001 0.000 0.196 94 N C -0.457 174.576 175.510 -0.796 0.000 1.114 94 N CA -0.009 52.804 53.050 -0.395 0.000 0.859 94 N CB 0.160 38.395 38.487 -0.419 0.000 0.982 94 N HN 0.186 nan 8.380 nan 0.000 0.493 95 W N 0.267 121.320 121.300 -0.411 0.000 2.478 95 W HA 0.531 5.190 4.660 -0.002 0.000 0.318 95 W C -0.551 175.684 176.519 -0.473 0.000 1.062 95 W CA -0.642 56.505 57.345 -0.331 0.000 1.210 95 W CB 0.700 29.948 29.460 -0.354 0.000 1.325 95 W HN -0.237 nan 8.180 nan 0.000 0.496 96 F N 2.169 122.241 119.950 0.204 0.000 2.540 96 F HA 0.362 4.888 4.527 -0.001 0.000 0.317 96 F C 0.193 176.090 175.800 0.161 0.000 1.104 96 F CA -1.382 56.697 58.000 0.131 0.000 0.913 96 F CB 1.849 40.886 39.000 0.062 0.000 1.170 96 F HN 0.077 nan 8.300 nan 0.000 0.450 97 K N 3.898 124.473 120.400 0.293 0.000 2.201 97 K HA 0.542 4.862 4.320 -0.001 0.000 0.278 97 K C -0.882 175.821 176.600 0.173 0.000 1.027 97 K CA -0.330 56.081 56.287 0.206 0.000 0.909 97 K CB 0.727 33.304 32.500 0.129 0.000 1.062 97 K HN 0.630 nan 8.250 nan 0.000 0.465 98 I N 4.135 124.774 120.570 0.114 0.000 2.304 98 I HA 0.117 4.286 4.170 -0.001 0.000 0.291 98 I C -0.273 175.854 176.117 0.016 0.000 1.018 98 I CA -0.163 61.115 61.300 -0.036 0.000 1.260 98 I CB 1.266 39.097 38.000 -0.283 0.000 1.390 98 I HN 0.583 nan 8.210 nan 0.000 0.475 99 E N 8.256 128.503 120.200 0.078 0.000 2.346 99 E HA 0.306 4.656 4.350 -0.001 0.000 0.239 99 E C -2.418 174.293 176.600 0.186 0.000 0.943 99 E CA -1.936 54.525 56.400 0.102 0.000 0.751 99 E CB 1.295 31.038 29.700 0.072 0.000 1.241 99 E HN 0.281 nan 8.360 nan 0.000 0.423 100 P HA -0.021 nan 4.420 nan 0.000 0.265 100 P C 0.256 177.703 177.300 0.244 0.000 1.193 100 P CA 0.087 63.335 63.100 0.246 0.000 0.765 100 P CB 0.805 32.600 31.700 0.158 0.000 0.823 101 G N 2.514 111.479 108.800 0.275 0.000 2.563 101 G HA2 0.387 4.346 3.960 -0.001 0.000 0.283 101 G HA3 0.387 4.346 3.960 -0.001 0.000 0.283 101 G C -0.590 174.270 174.900 -0.067 0.000 1.309 101 G CA -0.509 44.627 45.100 0.061 0.000 1.022 101 G HN 0.374 nan 8.290 nan 0.000 0.501 102 K N -1.384 118.888 120.400 -0.213 0.000 2.350 102 K HA 0.646 4.966 4.320 -0.001 0.000 0.241 102 K C 0.515 176.939 176.600 -0.293 0.000 0.994 102 K CA -0.297 55.883 56.287 -0.179 0.000 0.839 102 K CB 1.903 34.322 32.500 -0.135 0.000 1.244 102 K HN 0.621 nan 8.250 nan 0.000 0.443 103 T N 0.037 114.488 114.554 -0.172 0.000 14.059 103 T HA -0.337 4.013 4.350 -0.001 0.000 0.419 103 T C 1.058 175.689 174.700 -0.115 0.000 1.441 103 T CA 2.212 64.232 62.100 -0.133 0.000 2.335 103 T CB -1.432 67.341 68.868 -0.157 0.000 2.764 103 T HN 0.832 nan 8.240 nan 0.000 0.317 104 Y N 1.319 121.549 120.300 -0.117 0.000 2.544 104 Y HA 0.598 5.148 4.550 -0.001 0.000 0.286 104 Y C 1.792 177.585 175.900 -0.179 0.000 1.141 104 Y CA 0.220 58.261 58.100 -0.099 0.000 1.299 104 Y CB -0.266 38.145 38.460 -0.081 0.000 1.030 104 Y HN 0.413 nan 8.280 nan 0.000 0.543 105 L N 0.942 121.809 121.223 -0.592 0.000 2.741 105 L HA 0.189 4.528 4.340 -0.001 0.000 0.237 105 L C 1.715 178.491 176.870 -0.156 0.000 1.178 105 L CA 0.308 54.821 54.840 -0.545 0.000 0.973 105 L CB -0.144 41.243 42.059 -1.119 0.000 1.255 105 L HN 0.333 nan 8.230 nan 0.000 0.498 106 S N -1.355 114.315 115.700 -0.050 0.000 2.489 106 S HA -0.053 4.416 4.470 -0.001 0.000 0.228 106 S C 1.596 176.264 174.600 0.113 0.000 0.995 106 S CA 0.315 58.533 58.200 0.031 0.000 0.934 106 S CB -0.065 63.145 63.200 0.018 0.000 0.771 106 S HN 0.377 nan 8.310 nan 0.000 0.522 107 K N -0.047 120.450 120.400 0.162 0.000 2.404 107 K HA 0.270 4.589 4.320 -0.001 0.000 0.194 107 K C -0.765 175.824 176.600 -0.017 0.000 1.023 107 K CA 0.022 56.374 56.287 0.108 0.000 1.094 107 K CB 0.157 32.700 32.500 0.073 0.000 0.841 107 K HN 0.383 nan 8.250 nan 0.000 0.523 108 Y N -0.064 120.217 120.300 -0.032 0.000 2.602 108 Y HA 0.457 5.007 4.550 -0.001 0.000 0.330 108 Y C -0.144 175.798 175.900 0.071 0.000 1.114 108 Y CA -1.504 56.500 58.100 -0.159 0.000 1.182 108 Y CB 1.123 39.508 38.460 -0.125 0.000 1.305 108 Y HN -0.106 nan 8.280 nan 0.000 0.502 109 F N -2.166 117.971 119.950 0.312 0.000 2.693 109 F HA 0.706 5.233 4.527 -0.001 0.000 0.309 109 F C -1.108 174.657 175.800 -0.058 0.000 1.129 109 F CA -1.819 56.263 58.000 0.136 0.000 0.948 109 F CB 1.155 40.126 39.000 -0.049 0.000 1.315 109 F HN 0.214 nan 8.300 nan 0.000 0.447 110 R N 1.192 121.680 120.500 -0.019 0.000 2.528 110 R HA 0.693 5.033 4.340 -0.001 0.000 0.271 110 R C -1.193 175.180 176.300 0.122 0.000 1.056 110 R CA -0.948 55.082 56.100 -0.116 0.000 1.117 110 R CB 1.398 31.527 30.300 -0.284 0.000 1.085 110 R HN 0.736 nan 8.270 nan 0.000 0.530 111 L N 2.384 123.655 121.223 0.081 0.000 2.387 111 L HA 0.323 4.662 4.340 -0.001 0.000 0.259 111 L C -0.815 176.175 176.870 0.199 0.000 1.050 111 L CA -0.667 54.185 54.840 0.020 0.000 0.922 111 L CB 1.526 43.359 42.059 -0.377 0.000 1.280 111 L HN 0.230 nan 8.230 nan 0.000 0.449 112 V N 2.100 122.164 119.914 0.250 0.000 2.407 112 V HA 0.218 4.337 4.120 -0.001 0.000 0.278 112 V C 0.192 176.443 176.094 0.261 0.000 1.037 112 V CA -0.540 61.898 62.300 0.229 0.000 0.900 112 V CB 1.710 33.605 31.823 0.120 0.000 0.983 112 V HN 0.654 nan 8.190 nan 0.000 0.459 113 Q N 8.559 128.433 119.800 0.124 0.000 2.456 113 Q HA 0.366 4.705 4.340 -0.001 0.000 0.234 113 Q C -2.313 173.648 176.000 -0.066 0.000 1.061 113 Q CA -1.908 53.795 55.803 -0.166 0.000 0.896 113 Q CB 1.631 30.080 28.738 -0.482 0.000 1.233 113 Q HN 0.347 nan 8.270 nan 0.000 0.506 114 P HA -0.171 nan 4.420 nan 0.000 0.216 114 P C 0.958 178.248 177.300 -0.017 0.000 1.153 114 P CA 1.727 64.825 63.100 -0.004 0.000 0.848 114 P CB 0.113 31.821 31.700 0.014 0.000 0.787 115 S N -1.081 114.610 115.700 -0.016 0.000 2.442 115 S HA -0.119 4.351 4.470 -0.001 0.000 0.236 115 S C 1.688 176.268 174.600 -0.034 0.000 1.007 115 S CA 1.854 60.045 58.200 -0.014 0.000 0.965 115 S CB -1.857 61.351 63.200 0.015 0.000 0.773 115 S HN 0.302 nan 8.310 nan 0.000 0.504 116 T N -3.016 111.506 114.554 -0.053 0.000 3.022 116 T HA 0.496 4.845 4.350 -0.001 0.000 0.250 116 T C 1.374 176.029 174.700 -0.074 0.000 1.060 116 T CA 0.323 62.379 62.100 -0.074 0.000 1.013 116 T CB -0.238 68.572 68.868 -0.097 0.000 0.982 116 T HN 1.226 nan 8.240 nan 0.000 0.508 117 G N 0.913 109.683 108.800 -0.050 0.000 2.298 117 G HA2 -0.160 3.799 3.960 -0.001 0.000 0.287 117 G HA3 -0.160 3.799 3.960 -0.001 0.000 0.287 117 G C -0.050 174.825 174.900 -0.041 0.000 1.075 117 G CA 0.285 45.363 45.100 -0.037 0.000 0.960 117 G HN 0.816 nan 8.290 nan 0.000 0.502 118 T N -0.822 113.716 114.554 -0.027 0.000 2.912 118 T HA 0.818 5.167 4.350 -0.001 0.000 0.299 118 T C -0.159 174.572 174.700 0.052 0.000 1.052 118 T CA 0.598 62.682 62.100 -0.026 0.000 0.996 118 T CB 1.522 70.337 68.868 -0.088 0.000 1.070 118 T HN 1.686 nan 8.240 nan 0.000 0.465 119 A N 4.148 127.019 122.820 0.085 0.000 2.355 119 A HA 0.801 5.121 4.320 -0.001 0.000 0.317 119 A C -0.614 177.055 177.584 0.142 0.000 1.094 119 A CA -0.675 51.442 52.037 0.134 0.000 0.764 119 A CB 0.856 19.939 19.000 0.138 0.000 1.230 119 A HN 0.839 nan 8.150 nan 0.000 0.448 120 L N 1.698 123.015 121.223 0.156 0.000 2.439 120 L HA 0.415 4.755 4.340 -0.001 0.000 0.269 120 L C -0.496 176.566 176.870 0.320 0.000 1.179 120 L CA -0.352 54.580 54.840 0.154 0.000 0.828 120 L CB 1.124 43.200 42.059 0.028 0.000 1.106 120 L HN 0.429 nan 8.230 nan 0.000 0.467 121 V N 1.798 121.882 119.914 0.284 0.000 2.588 121 V HA 0.353 4.472 4.120 -0.001 0.000 0.304 121 V C -0.305 175.974 176.094 0.309 0.000 1.042 121 V CA -0.411 62.038 62.300 0.249 0.000 0.877 121 V CB 1.893 33.836 31.823 0.200 0.000 0.996 121 V HN 0.749 nan 8.190 nan 0.000 0.425 122 S N 5.570 121.341 115.700 0.119 0.000 2.774 122 S HA 0.755 5.224 4.470 -0.001 0.000 0.297 122 S C -0.636 173.973 174.600 0.013 0.000 1.143 122 S CA -0.776 57.472 58.200 0.080 0.000 1.090 122 S CB 0.387 63.494 63.200 -0.154 0.000 1.019 122 S HN 0.892 nan 8.310 nan 0.000 0.482 123 R N 1.110 121.635 120.500 0.042 0.000 2.739 123 R HA 0.602 4.942 4.340 -0.001 0.000 0.271 123 R C 0.114 176.382 176.300 -0.052 0.000 1.010 123 R CA -0.921 55.151 56.100 -0.046 0.000 0.897 123 R CB 0.546 30.684 30.300 -0.270 0.000 1.236 123 R HN 0.392 nan 8.270 nan 0.000 0.466 124 T N -3.167 111.326 114.554 -0.101 0.000 2.985 124 T HA 0.007 4.357 4.350 -0.001 0.000 0.254 124 T C 1.172 175.877 174.700 0.007 0.000 1.021 124 T CA 0.622 62.613 62.100 -0.182 0.000 0.957 124 T CB -0.391 68.357 68.868 -0.199 0.000 1.047 124 T HN 0.869 nan 8.240 nan 0.000 0.511 125 H N 0.473 119.593 119.070 0.083 0.000 2.529 125 H HA 0.568 5.124 4.556 -0.001 0.000 0.277 125 H C 0.593 175.974 175.328 0.088 0.000 0.999 125 H CA -0.115 55.972 56.048 0.066 0.000 1.256 125 H CB 0.127 29.895 29.762 0.011 0.000 1.402 125 H HN 0.297 nan 8.280 nan 0.000 0.566 126 L N 0.255 121.365 121.223 -0.189 0.000 2.518 126 L HA 0.353 4.692 4.340 -0.001 0.000 0.257 126 L C -1.462 175.221 176.870 -0.311 0.000 0.980 126 L CA -0.963 53.777 54.840 -0.166 0.000 0.837 126 L CB 2.962 44.936 42.059 -0.141 0.000 1.410 126 L HN 0.205 nan 8.230 nan 0.000 0.410 127 Q N 2.245 121.794 119.800 -0.418 0.000 2.266 127 Q HA 0.526 4.865 4.340 -0.001 0.000 0.261 127 Q C -2.360 173.257 176.000 -0.638 0.000 0.985 127 Q CA -1.475 53.928 55.803 -0.666 0.000 0.873 127 Q CB 2.081 30.453 28.738 -0.611 0.000 1.306 127 Q HN 0.324 nan 8.270 nan 0.000 0.447 128 P HA 0.037 nan 4.420 nan 0.000 0.275 128 P C -0.663 176.385 177.300 -0.420 0.000 1.228 128 P CA 0.181 62.833 63.100 -0.747 0.000 0.786 128 P CB 0.443 31.606 31.700 -0.894 0.000 0.927 129 Y N 0.246 120.488 120.300 -0.097 0.000 2.200 129 Y HA -0.061 4.489 4.550 -0.001 0.000 0.290 129 Y C 1.203 177.182 175.900 0.131 0.000 1.137 129 Y CA 0.392 58.479 58.100 -0.021 0.000 1.163 129 Y CB -0.172 38.291 38.460 0.004 0.000 0.988 129 Y HN 0.246 nan 8.280 nan 0.000 0.518 130 F N 1.255 121.307 119.950 0.170 0.000 2.385 130 F HA 0.283 4.809 4.527 -0.001 0.000 0.360 130 F C -0.369 175.638 175.800 0.345 0.000 1.122 130 F CA -1.466 56.644 58.000 0.182 0.000 1.090 130 F CB 0.276 39.317 39.000 0.068 0.000 1.150 130 F HN 0.065 nan 8.300 nan 0.000 0.472 131 W N 5.602 126.659 121.300 -0.406 0.000 3.265 131 W HA 0.267 4.927 4.660 -0.001 0.000 0.413 131 W C -1.332 175.037 176.519 -0.249 0.000 1.047 131 W CA -0.742 56.406 57.345 -0.329 0.000 1.210 131 W CB 1.640 31.028 29.460 -0.120 0.000 1.476 131 W HN 0.504 nan 8.180 nan 0.000 0.624 132 N N 0.406 118.937 118.700 -0.281 0.000 3.102 132 N HA 0.480 5.220 4.740 -0.001 0.000 0.299 132 N C -1.913 173.656 175.510 0.099 0.000 1.482 132 N CA -0.358 52.630 53.050 -0.104 0.000 0.785 132 N CB 2.075 40.443 38.487 -0.197 0.000 1.680 132 N HN 0.416 nan 8.380 nan 0.000 0.594 133 H N -2.371 116.703 119.070 0.008 0.000 3.046 133 H HA 0.510 5.065 4.556 -0.001 0.000 0.363 133 H C -2.874 172.480 175.328 0.043 0.000 1.203 133 H CA -1.464 54.626 56.048 0.071 0.000 1.169 133 H CB 2.237 32.088 29.762 0.147 0.000 1.851 133 H HN 0.459 nan 8.280 nan 0.000 0.546 134 P HA -0.080 nan 4.420 nan 0.000 0.260 134 P C 0.541 177.859 177.300 0.031 0.000 1.185 134 P CA 0.458 63.455 63.100 -0.171 0.000 0.763 134 P CB 0.615 32.172 31.700 -0.239 0.000 0.776 135 Q N 3.431 123.254 119.800 0.039 0.000 2.181 135 Q HA -0.192 4.147 4.340 -0.001 0.000 0.205 135 Q C 1.294 177.343 176.000 0.081 0.000 0.980 135 Q CA 2.532 58.382 55.803 0.078 0.000 0.862 135 Q CB -0.400 28.365 28.738 0.044 0.000 0.905 135 Q HN 0.548 nan 8.270 nan 0.000 0.429 136 T N -2.036 112.550 114.554 0.054 0.000 2.915 136 T HA -0.050 4.299 4.350 -0.001 0.000 0.269 136 T C 0.775 175.510 174.700 0.058 0.000 1.071 136 T CA 0.626 62.752 62.100 0.044 0.000 1.132 136 T CB -0.006 68.876 68.868 0.022 0.000 0.878 136 T HN 0.201 nan 8.240 nan 0.000 0.479 137 E N 1.582 121.858 120.200 0.127 0.000 1.993 137 E HA 0.377 4.727 4.350 -0.001 0.000 0.271 137 E C -1.196 175.486 176.600 0.136 0.000 1.008 137 E CA -0.394 56.088 56.400 0.136 0.000 0.814 137 E CB 1.041 30.941 29.700 0.333 0.000 1.098 137 E HN 0.199 nan 8.360 nan 0.000 0.407 138 V N 5.839 125.726 119.914 -0.045 0.000 2.385 138 V HA 0.266 4.385 4.120 -0.001 0.000 0.269 138 V C -0.176 175.822 176.094 -0.161 0.000 1.043 138 V CA -0.090 62.207 62.300 -0.005 0.000 0.906 138 V CB -0.190 31.649 31.823 0.027 0.000 0.995 138 V HN 0.476 nan 8.190 nan 0.000 0.467 139 F N 1.720 121.712 119.950 0.069 0.000 2.523 139 F HA 0.423 4.949 4.527 -0.001 0.000 0.329 139 F C 1.271 177.149 175.800 0.129 0.000 1.061 139 F CA -0.674 57.358 58.000 0.053 0.000 0.967 139 F CB 1.567 40.553 39.000 -0.023 0.000 1.218 139 F HN 0.357 nan 8.300 nan 0.000 0.480 140 D N 0.239 120.828 120.400 0.315 0.000 2.218 140 D HA -0.140 4.499 4.640 -0.001 0.000 0.204 140 D C 1.440 177.910 176.300 0.283 0.000 0.976 140 D CA 1.259 55.385 54.000 0.209 0.000 0.853 140 D CB -0.195 40.702 40.800 0.162 0.000 0.939 140 D HN 0.508 nan 8.370 nan 0.000 0.481 141 D N -0.285 120.273 120.400 0.263 0.000 2.352 141 D HA -0.090 4.550 4.640 -0.001 0.000 0.232 141 D C 0.960 177.301 176.300 0.068 0.000 1.055 141 D CA 0.261 54.363 54.000 0.169 0.000 0.891 141 D CB -0.493 40.417 40.800 0.183 0.000 0.897 141 D HN 0.204 nan 8.370 nan 0.000 0.529 142 Q N -0.996 118.875 119.800 0.118 0.000 2.280 142 Q HA 0.126 4.465 4.340 -0.001 0.000 0.201 142 Q C -0.621 175.305 176.000 -0.124 0.000 0.890 142 Q CA -0.062 55.762 55.803 0.036 0.000 0.947 142 Q CB 0.283 29.045 28.738 0.039 0.000 1.081 142 Q HN 0.329 nan 8.270 nan 0.000 0.502 143 Y N -0.582 119.635 120.300 -0.138 0.000 2.361 143 Y HA 0.430 4.979 4.550 -0.001 0.000 0.332 143 Y C -0.396 175.330 175.900 -0.292 0.000 1.101 143 Y CA -0.745 57.289 58.100 -0.110 0.000 1.137 143 Y CB 0.929 39.287 38.460 -0.170 0.000 1.207 143 Y HN -0.121 nan 8.280 nan 0.000 0.463 144 F N 0.179 120.053 119.950 -0.126 0.000 2.599 144 F HA 0.569 5.095 4.527 -0.001 0.000 0.311 144 F C 0.048 175.116 175.800 -1.219 0.000 1.076 144 F CA -0.802 56.921 58.000 -0.462 0.000 0.937 144 F CB 2.463 41.122 39.000 -0.569 0.000 1.282 144 F HN 0.257 nan 8.300 nan 0.000 0.460 145 T N 1.450 115.449 114.554 -0.926 0.000 2.916 145 T HA 0.608 4.958 4.350 -0.001 0.000 0.292 145 T C -1.148 173.143 174.700 -0.682 0.000 1.055 145 T CA -0.519 60.867 62.100 -1.190 0.000 1.009 145 T CB 0.657 68.628 68.868 -1.495 0.000 1.118 145 T HN 0.300 nan 8.240 nan 0.000 0.497 146 F N 2.650 122.388 119.950 -0.352 0.000 2.438 146 F HA 0.462 4.989 4.527 -0.000 0.000 0.356 146 F C 0.491 175.971 175.800 -0.533 0.000 1.099 146 F CA -0.670 57.001 58.000 -0.548 0.000 1.185 146 F CB 0.795 39.179 39.000 -1.027 0.000 1.115 146 F HN 0.150 nan 8.300 nan 0.000 0.526 147 L N 5.943 127.066 121.223 -0.166 0.000 2.335 147 L HA 0.391 4.731 4.340 -0.001 0.000 0.268 147 L C -0.730 176.149 176.870 0.015 0.000 1.037 147 L CA -0.498 54.297 54.840 -0.075 0.000 0.895 147 L CB 0.024 42.073 42.059 -0.016 0.000 1.266 147 L HN 0.510 nan 8.230 nan 0.000 0.439 148 F N 1.931 122.032 119.950 0.252 0.000 2.490 148 F HA 0.044 4.570 4.527 -0.001 0.000 0.336 148 F C 1.292 177.283 175.800 0.318 0.000 1.178 148 F CA -0.315 57.889 58.000 0.340 0.000 1.301 148 F CB 0.562 39.801 39.000 0.399 0.000 1.175 148 F HN 0.476 nan 8.300 nan 0.000 0.593 149 E N 0.624 121.193 120.200 0.616 0.000 2.422 149 E HA -0.038 4.311 4.350 -0.001 0.000 0.260 149 E C -0.828 175.995 176.600 0.373 0.000 1.108 149 E CA -0.875 55.836 56.400 0.518 0.000 0.943 149 E CB 0.458 30.464 29.700 0.510 0.000 0.961 149 E HN 0.410 nan 8.360 nan 0.000 0.443 150 D N 1.337 121.904 120.400 0.279 0.000 2.458 150 D HA 0.093 4.733 4.640 -0.001 0.000 0.243 150 D C -1.073 175.311 176.300 0.141 0.000 1.146 150 D CA 0.198 54.314 54.000 0.193 0.000 0.877 150 D CB 0.503 41.389 40.800 0.144 0.000 1.176 150 D HN 0.365 nan 8.370 nan 0.000 0.461 151 M N 2.359 122.028 119.600 0.115 0.000 2.395 151 M HA 0.243 4.723 4.480 -0.001 0.000 0.307 151 M C -0.726 175.581 176.300 0.011 0.000 1.091 151 M CA -0.583 54.734 55.300 0.029 0.000 0.919 151 M CB 1.945 34.527 32.600 -0.030 0.000 1.662 151 M HN 0.261 nan 8.290 nan 0.000 0.440 152 S N 4.694 120.386 115.700 -0.015 0.000 2.508 152 S HA 0.658 5.128 4.470 -0.001 0.000 0.284 152 S C -0.430 174.142 174.600 -0.045 0.000 1.192 152 S CA -0.717 57.478 58.200 -0.008 0.000 1.070 152 S CB 0.393 63.595 63.200 0.004 0.000 1.004 152 S HN 0.698 nan 8.310 nan 0.000 0.493 153 I N 4.131 124.672 120.570 -0.049 0.000 2.269 153 I HA 0.194 4.363 4.170 -0.001 0.000 0.293 153 I C 0.301 176.400 176.117 -0.030 0.000 1.106 153 I CA -0.395 60.842 61.300 -0.106 0.000 1.248 153 I CB 0.684 38.527 38.000 -0.261 0.000 1.444 153 I HN 0.745 nan 8.210 nan 0.000 0.497 154 D N 4.942 125.336 120.400 -0.011 0.000 2.234 154 D HA -0.006 4.633 4.640 -0.001 0.000 0.205 154 D C 0.678 176.994 176.300 0.026 0.000 0.962 154 D CA 1.133 55.141 54.000 0.012 0.000 0.855 154 D CB 0.423 41.226 40.800 0.006 0.000 0.951 154 D HN 0.399 nan 8.370 nan 0.000 0.500 155 K N 0.033 120.466 120.400 0.056 0.000 2.569 155 K HA 0.265 4.584 4.320 -0.001 0.000 0.259 155 K C -2.004 174.673 176.600 0.129 0.000 0.932 155 K CA -0.533 55.798 56.287 0.074 0.000 0.833 155 K CB 1.877 34.379 32.500 0.004 0.000 1.340 155 K HN -0.279 nan 8.250 nan 0.000 0.429 156 I N 2.952 123.563 120.570 0.067 0.000 2.406 156 I HA 0.339 4.508 4.170 -0.001 0.000 0.290 156 I C -0.652 175.452 176.117 -0.022 0.000 0.999 156 I CA -0.399 60.892 61.300 -0.014 0.000 1.124 156 I CB 1.614 39.506 38.000 -0.180 0.000 1.289 156 I HN 0.700 nan 8.210 nan 0.000 0.441 157 E N 5.498 125.730 120.200 0.053 0.000 2.182 157 E HA 0.381 4.730 4.350 -0.001 0.000 0.258 157 E C -1.407 175.237 176.600 0.073 0.000 0.879 157 E CA -0.542 55.918 56.400 0.100 0.000 0.754 157 E CB 1.525 31.354 29.700 0.215 0.000 1.162 157 E HN 0.322 nan 8.360 nan 0.000 0.419 158 Y N 1.227 121.632 120.300 0.175 0.000 2.301 158 Y HA 0.101 4.651 4.550 -0.001 0.000 0.328 158 Y C 0.683 176.657 175.900 0.122 0.000 1.242 158 Y CA -0.448 57.753 58.100 0.168 0.000 1.323 158 Y CB 0.690 39.193 38.460 0.071 0.000 1.266 158 Y HN 0.427 nan 8.280 nan 0.000 0.527 159 D N 2.604 123.166 120.400 0.271 0.000 2.524 159 D HA 0.166 4.805 4.640 -0.001 0.000 0.222 159 D C 0.350 176.722 176.300 0.120 0.000 1.142 159 D CA 0.144 54.238 54.000 0.157 0.000 0.973 159 D CB -0.034 40.829 40.800 0.106 0.000 1.025 159 D HN 0.570 nan 8.370 nan 0.000 0.519 160 L N 2.619 123.918 121.223 0.126 0.000 2.141 160 L HA -0.148 4.192 4.340 -0.001 0.000 0.209 160 L C 2.462 179.400 176.870 0.114 0.000 1.094 160 L CA 0.965 55.867 54.840 0.104 0.000 0.763 160 L CB -0.418 41.720 42.059 0.132 0.000 0.908 160 L HN 0.388 nan 8.230 nan 0.000 0.437 161 K N -0.705 119.755 120.400 0.100 0.000 2.211 161 K HA -0.163 4.156 4.320 -0.001 0.000 0.204 161 K C 0.634 177.285 176.600 0.085 0.000 1.047 161 K CA 1.583 57.930 56.287 0.100 0.000 0.935 161 K CB -0.204 32.340 32.500 0.074 0.000 0.728 161 K HN 0.207 nan 8.250 nan 0.000 0.452 162 D N 1.544 121.967 120.400 0.039 0.000 2.358 162 D HA 0.105 4.744 4.640 -0.001 0.000 0.224 162 D C 0.417 176.668 176.300 -0.082 0.000 1.123 162 D CA 0.132 54.134 54.000 0.003 0.000 0.833 162 D CB 0.315 41.117 40.800 0.005 0.000 0.946 162 D HN 0.393 nan 8.370 nan 0.000 0.505 163 G N 0.585 109.269 108.800 -0.193 0.000 2.614 163 G HA2 0.256 4.216 3.960 -0.001 0.000 0.239 163 G HA3 0.256 4.216 3.960 -0.001 0.000 0.239 163 G C 0.045 174.774 174.900 -0.285 0.000 1.240 163 G CA -0.284 44.392 45.100 -0.707 0.000 0.842 163 G HN 0.088 nan 8.290 nan 0.000 0.584 164 R N 0.112 120.414 120.500 -0.329 0.000 2.535 164 R HA 0.312 4.651 4.340 -0.001 0.000 0.274 164 R C -0.960 175.347 176.300 0.010 0.000 1.090 164 R CA -0.743 55.337 56.100 -0.035 0.000 0.930 164 R CB 1.654 31.917 30.300 -0.061 0.000 1.223 164 R HN 0.469 nan 8.270 nan 0.000 0.441 165 I N 5.785 126.335 120.570 -0.033 0.000 2.315 165 I HA 0.141 4.310 4.170 -0.001 0.000 0.291 165 I C 1.000 177.092 176.117 -0.042 0.000 1.006 165 I CA -0.209 61.020 61.300 -0.118 0.000 1.265 165 I CB 1.408 39.209 38.000 -0.331 0.000 1.387 165 I HN 0.589 nan 8.210 nan 0.000 0.475 166 L N 4.629 125.848 121.223 -0.006 0.000 2.416 166 L HA 0.159 4.498 4.340 -0.001 0.000 0.216 166 L C 0.799 177.687 176.870 0.029 0.000 1.098 166 L CA 0.308 55.150 54.840 0.004 0.000 0.840 166 L CB -0.138 41.917 42.059 -0.007 0.000 0.981 166 L HN 0.735 nan 8.230 nan 0.000 0.462 167 S N -1.794 113.951 115.700 0.075 0.000 2.596 167 S HA 0.643 5.112 4.470 -0.001 0.000 0.270 167 S C -0.772 173.947 174.600 0.199 0.000 1.155 167 S CA -0.588 57.669 58.200 0.096 0.000 0.827 167 S CB 2.432 65.671 63.200 0.064 0.000 1.130 167 S HN -0.084 nan 8.310 nan 0.000 0.467 168 S N 0.674 116.458 115.700 0.140 0.000 2.605 168 S HA 0.672 5.142 4.470 -0.001 0.000 0.279 168 S C -1.556 173.047 174.600 0.004 0.000 1.166 168 S CA -0.357 57.927 58.200 0.140 0.000 0.975 168 S CB 1.190 64.545 63.200 0.258 0.000 1.111 168 S HN 0.990 nan 8.310 nan 0.000 0.465 169 T N 5.987 120.488 114.554 -0.088 0.000 2.912 169 T HA 0.620 4.969 4.350 -0.001 0.000 0.299 169 T C -3.062 171.536 174.700 -0.171 0.000 1.052 169 T CA -1.245 60.795 62.100 -0.100 0.000 0.996 169 T CB 1.988 70.810 68.868 -0.077 0.000 1.070 169 T HN 0.457 nan 8.240 nan 0.000 0.465 170 P HA 0.220 nan 4.420 nan 0.000 0.276 170 P C -0.903 176.303 177.300 -0.156 0.000 1.235 170 P CA -0.333 62.664 63.100 -0.173 0.000 0.772 170 P CB 0.481 32.104 31.700 -0.128 0.000 0.871 171 N N 1.278 119.867 118.700 -0.184 0.000 2.443 171 N HA 0.252 4.991 4.740 -0.001 0.000 0.269 171 N C -0.969 174.456 175.510 -0.142 0.000 0.985 171 N CA -0.828 52.135 53.050 -0.145 0.000 0.921 171 N CB 2.081 40.480 38.487 -0.146 0.000 1.195 171 N HN 0.171 nan 8.380 nan 0.000 0.492 172 V N 5.274 125.124 119.914 -0.106 0.000 2.427 172 V HA 0.135 4.255 4.120 -0.001 0.000 0.268 172 V C 1.032 177.081 176.094 -0.075 0.000 1.046 172 V CA 0.091 62.334 62.300 -0.094 0.000 0.970 172 V CB 0.193 31.973 31.823 -0.073 0.000 1.001 172 V HN 0.685 nan 8.190 nan 0.000 0.476 173 L N 6.139 127.314 121.223 -0.079 0.000 2.023 173 L HA 0.283 4.623 4.340 -0.001 0.000 0.205 173 L C 1.079 177.940 176.870 -0.015 0.000 1.073 173 L CA 1.335 56.149 54.840 -0.044 0.000 0.745 173 L CB -0.233 41.799 42.059 -0.046 0.000 0.900 173 L HN 0.744 nan 8.230 nan 0.000 0.435 174 A N -1.288 121.526 122.820 -0.011 0.000 2.530 174 A HA 0.468 4.788 4.320 -0.001 0.000 0.279 174 A C 0.265 177.837 177.584 -0.019 0.000 1.109 174 A CA -0.503 51.531 52.037 -0.004 0.000 0.763 174 A CB 0.813 19.823 19.000 0.016 0.000 1.257 174 A HN 0.062 nan 8.150 nan 0.000 0.424 175 T N 0.971 115.508 114.554 -0.027 0.000 2.612 175 T HA -0.103 4.247 4.350 -0.001 0.000 0.251 175 T C 1.796 176.473 174.700 -0.039 0.000 1.090 175 T CA 1.580 63.658 62.100 -0.036 0.000 1.198 175 T CB -0.508 68.342 68.868 -0.030 0.000 0.878 175 T HN 0.760 nan 8.240 nan 0.000 0.401 176 Q N 0.650 120.438 119.800 -0.020 0.000 1.964 176 Q HA -0.234 4.105 4.340 -0.001 0.000 0.396 176 Q C 0.604 176.594 176.000 -0.017 0.000 1.041 176 Q CA 1.965 57.764 55.803 -0.007 0.000 0.885 176 Q CB -1.458 27.284 28.738 0.008 0.000 0.948 176 Q HN 0.478 nan 8.270 nan 0.000 0.452 177 T N 1.632 116.182 114.554 -0.007 0.000 2.660 177 T HA -0.036 4.313 4.350 -0.001 0.000 0.439 177 T C -0.607 174.065 174.700 -0.046 0.000 0.776 177 T CA 0.818 62.908 62.100 -0.016 0.000 3.485 177 T CB -1.806 66.978 68.868 -0.140 0.000 1.021 177 T HN 0.303 nan 8.240 nan 0.000 0.333 178 L N -0.803 120.505 121.223 0.141 0.000 2.406 178 L HA 0.830 5.170 4.340 -0.001 0.000 0.272 178 L C -0.398 176.615 176.870 0.238 0.000 0.980 178 L CA -0.915 54.047 54.840 0.203 0.000 0.831 178 L CB 1.967 44.079 42.059 0.089 0.000 1.253 178 L HN 0.289 nan 8.230 nan 0.000 0.406 179 E N 2.247 122.620 120.200 0.289 0.000 2.369 179 E HA 0.686 5.035 4.350 -0.001 0.000 0.270 179 E C -1.606 175.036 176.600 0.071 0.000 0.909 179 E CA -0.954 55.521 56.400 0.125 0.000 0.775 179 E CB 2.634 32.356 29.700 0.037 0.000 1.270 179 E HN 0.824 nan 8.360 nan 0.000 0.445 180 N N -0.818 117.900 118.700 0.029 0.000 2.331 180 N HA 0.450 5.189 4.740 -0.001 0.000 0.280 180 N C -1.648 173.862 175.510 0.001 0.000 1.155 180 N CA -0.743 52.319 53.050 0.020 0.000 0.822 180 N CB 2.465 40.971 38.487 0.031 0.000 1.619 180 N HN 0.490 nan 8.380 nan 0.000 0.476 181 T N -0.728 113.825 114.554 -0.001 0.000 3.477 181 T HA 0.256 4.605 4.350 -0.001 0.000 0.277 181 T C 0.493 175.194 174.700 0.000 0.000 1.090 181 T CA -0.153 61.945 62.100 -0.003 0.000 1.635 181 T CB 0.026 68.887 68.868 -0.012 0.000 0.817 181 T HN 0.730 nan 8.240 nan 0.000 0.609 182 S N 2.722 118.425 115.700 0.006 0.000 2.430 182 S HA -0.319 4.151 4.470 -0.001 0.000 0.536 182 S C 1.466 176.070 174.600 0.007 0.000 0.920 182 S CA 2.571 60.776 58.200 0.008 0.000 3.374 182 S CB -1.132 62.072 63.200 0.007 0.000 2.344 182 S HN 0.850 nan 8.310 nan 0.000 0.568 183 S N 0.632 116.334 115.700 0.004 0.000 2.666 183 S HA 0.330 4.799 4.470 -0.001 0.000 0.230 183 S C 1.395 175.996 174.600 0.001 0.000 1.146 183 S CA -0.116 58.086 58.200 0.004 0.000 1.162 183 S CB -0.412 62.790 63.200 0.003 0.000 1.085 183 S HN 0.632 nan 8.310 nan 0.000 0.514 184 Q N 0.895 120.695 119.800 0.000 0.000 1.992 184 Q HA -0.232 4.107 4.340 -0.001 0.000 0.216 184 Q C 1.011 177.008 176.000 -0.005 0.000 1.047 184 Q CA 2.292 58.094 55.803 -0.001 0.000 0.899 184 Q CB -1.576 27.161 28.738 -0.002 0.000 1.021 184 Q HN 0.849 nan 8.270 nan 0.000 0.421 185 T N -0.633 113.916 114.554 -0.008 0.000 5.912 185 T HA -0.338 4.012 4.350 -0.001 0.000 0.194 185 T C 1.103 175.794 174.700 -0.014 0.000 1.594 185 T CA 2.462 64.553 62.100 -0.014 0.000 1.129 185 T CB -0.831 68.026 68.868 -0.019 0.000 1.298 185 T HN 0.611 nan 8.240 nan 0.000 0.378 186 Q N -0.596 119.191 119.800 -0.020 0.000 2.121 186 Q HA 0.158 4.498 4.340 -0.001 0.000 0.163 186 Q C -1.226 174.757 176.000 -0.028 0.000 0.695 186 Q CA 0.374 56.166 55.803 -0.019 0.000 0.854 186 Q CB 0.636 29.364 28.738 -0.016 0.000 1.190 186 Q HN 0.528 nan 8.270 nan 0.000 0.357 187 E N 1.070 121.243 120.200 -0.044 0.000 2.171 187 E HA 0.464 4.814 4.350 -0.001 0.000 0.271 187 E C -0.780 175.754 176.600 -0.111 0.000 0.916 187 E CA -0.354 56.006 56.400 -0.067 0.000 0.774 187 E CB 1.664 31.325 29.700 -0.064 0.000 1.128 187 E HN 0.307 nan 8.360 nan 0.000 0.403 188 M N 1.665 121.167 119.600 -0.163 0.000 2.067 188 M HA 0.270 4.749 4.480 -0.001 0.000 0.286 188 M C -0.174 175.856 176.300 -0.450 0.000 0.922 188 M CA -0.625 54.486 55.300 -0.315 0.000 0.937 188 M CB 1.297 33.690 32.600 -0.344 0.000 1.550 188 M HN 0.131 nan 8.290 nan 0.000 0.433 189 S N 2.671 118.120 115.700 -0.418 0.000 2.578 189 S HA 0.845 5.314 4.470 -0.001 0.000 0.283 189 S C -1.167 173.116 174.600 -0.528 0.000 1.195 189 S CA -0.270 57.706 58.200 -0.373 0.000 1.050 189 S CB 0.805 63.881 63.200 -0.206 0.000 1.012 189 S HN 0.497 nan 8.310 nan 0.000 0.511 190 F N 2.759 122.504 119.950 -0.342 0.000 2.551 190 F HA 0.498 5.024 4.527 -0.001 0.000 0.316 190 F C 0.435 175.878 175.800 -0.595 0.000 1.089 190 F CA -1.079 56.622 58.000 -0.498 0.000 0.915 190 F CB 1.871 40.399 39.000 -0.787 0.000 1.186 190 F HN 0.423 nan 8.300 nan 0.000 0.456 191 N N 3.358 121.974 118.700 -0.141 0.000 2.269 191 N HA 0.468 5.208 4.740 -0.001 0.000 0.304 191 N C -1.696 173.762 175.510 -0.087 0.000 1.072 191 N CA -0.499 52.465 53.050 -0.144 0.000 0.802 191 N CB 2.918 41.366 38.487 -0.065 0.000 1.348 191 N HN 0.475 nan 8.380 nan 0.000 0.484 192 L N 1.441 122.636 121.223 -0.047 0.000 2.372 192 L HA 0.415 4.754 4.340 -0.001 0.000 0.274 192 L C -0.794 176.123 176.870 0.078 0.000 0.988 192 L CA -0.191 54.679 54.840 0.051 0.000 0.833 192 L CB 1.482 43.631 42.059 0.149 0.000 1.236 192 L HN 0.452 nan 8.230 nan 0.000 0.410 193 S N 4.550 120.295 115.700 0.074 0.000 2.721 193 S HA 0.533 5.002 4.470 -0.001 0.000 0.264 193 S C -1.178 173.472 174.600 0.084 0.000 1.161 193 S CA -0.516 57.732 58.200 0.081 0.000 1.113 193 S CB 0.693 63.923 63.200 0.051 0.000 1.079 193 S HN 0.635 nan 8.310 nan 0.000 0.479 194 Q N 2.172 122.045 119.800 0.120 0.000 2.331 194 Q HA 0.454 4.793 4.340 -0.001 0.000 0.272 194 Q C -1.091 174.991 176.000 0.136 0.000 1.062 194 Q CA -0.581 55.288 55.803 0.110 0.000 0.806 194 Q CB 2.215 31.014 28.738 0.102 0.000 1.312 194 Q HN 0.520 nan 8.270 nan 0.000 0.431 195 T N 2.667 117.274 114.554 0.089 0.000 2.792 195 T HA 0.613 4.962 4.350 -0.001 0.000 0.280 195 T C -0.187 174.547 174.700 0.057 0.000 0.990 195 T CA -0.410 61.732 62.100 0.069 0.000 0.960 195 T CB 0.587 69.480 68.868 0.041 0.000 0.939 195 T HN 0.262 nan 8.240 nan 0.000 0.439 196 L N 2.762 124.020 121.223 0.058 0.000 2.322 196 L HA 0.440 4.779 4.340 -0.001 0.000 0.281 196 L C 0.492 177.335 176.870 -0.044 0.000 1.014 196 L CA -0.876 53.979 54.840 0.024 0.000 0.815 196 L CB 1.739 43.840 42.059 0.070 0.000 1.247 196 L HN 0.538 nan 8.230 nan 0.000 0.421 197 T N 3.459 117.978 114.554 -0.059 0.000 2.743 197 T HA 0.161 4.511 4.350 -0.001 0.000 0.290 197 T C 0.173 174.761 174.700 -0.186 0.000 0.908 197 T CA -0.547 61.487 62.100 -0.109 0.000 1.092 197 T CB 0.192 69.027 68.868 -0.055 0.000 0.882 197 T HN 0.371 nan 8.240 nan 0.000 0.531 198 Q N 1.877 121.428 119.800 -0.414 0.000 2.171 198 Q HA 0.572 4.912 4.340 -0.001 0.000 0.217 198 Q C 0.227 175.959 176.000 -0.447 0.000 0.995 198 Q CA -0.482 54.992 55.803 -0.548 0.000 0.979 198 Q CB 0.977 29.087 28.738 -1.047 0.000 1.152 198 Q HN 0.469 nan 8.270 nan 0.000 0.525 199 T N 0.077 114.523 114.554 -0.180 0.000 2.896 199 T HA 0.531 4.881 4.350 -0.001 0.000 0.297 199 T C -1.364 173.446 174.700 0.184 0.000 1.108 199 T CA -0.498 61.624 62.100 0.036 0.000 1.004 199 T CB 1.521 70.363 68.868 -0.043 0.000 1.159 199 T HN 0.511 nan 8.240 nan 0.000 0.499 200 S N 1.405 117.146 115.700 0.067 0.000 2.592 200 S HA 0.681 5.150 4.470 -0.001 0.000 0.275 200 S C -1.623 172.780 174.600 -0.327 0.000 1.169 200 S CA -0.438 57.663 58.200 -0.164 0.000 0.958 200 S CB 1.373 64.468 63.200 -0.174 0.000 1.095 200 S HN 0.674 nan 8.310 nan 0.000 0.471 201 T N 4.647 118.783 114.554 -0.697 0.000 3.011 201 T HA 0.457 4.806 4.350 -0.001 0.000 0.303 201 T C -1.439 172.940 174.700 -0.535 0.000 0.997 201 T CA -0.288 61.548 62.100 -0.440 0.000 1.007 201 T CB 0.523 69.176 68.868 -0.357 0.000 1.017 201 T HN 0.471 nan 8.240 nan 0.000 0.443 202 F N 2.590 122.420 119.950 -0.200 0.000 2.313 202 F HA 0.618 5.145 4.527 -0.001 0.000 0.369 202 F C 0.721 176.204 175.800 -0.528 0.000 1.109 202 F CA -0.717 57.185 58.000 -0.164 0.000 1.132 202 F CB 0.808 39.739 39.000 -0.116 0.000 1.291 202 F HN 0.659 nan 8.300 nan 0.000 0.496 203 A N 3.903 126.662 122.820 -0.103 0.000 2.292 203 A HA 0.387 4.707 4.320 -0.001 0.000 0.319 203 A C -1.008 176.561 177.584 -0.025 0.000 1.206 203 A CA -0.582 51.364 52.037 -0.152 0.000 0.835 203 A CB 0.152 19.107 19.000 -0.075 0.000 1.164 203 A HN 0.673 nan 8.150 nan 0.000 0.505 204 Y N 2.124 122.435 120.300 0.019 0.000 2.578 204 Y HA 0.221 4.770 4.550 -0.001 0.000 0.339 204 Y C 1.103 177.058 175.900 0.093 0.000 1.231 204 Y CA 1.917 60.185 58.100 0.281 0.000 1.461 204 Y CB 0.853 39.543 38.460 0.384 0.000 1.323 204 Y HN 0.701 nan 8.280 nan 0.000 0.590 205 T N 3.404 117.539 114.554 -0.699 0.000 3.408 205 T HA 0.531 4.880 4.350 -0.001 0.000 0.273 205 T C -0.624 173.619 174.700 -0.762 0.000 0.983 205 T CA 0.398 62.191 62.100 -0.512 0.000 1.087 205 T CB 0.153 68.812 68.868 -0.348 0.000 1.170 205 T HN 0.754 nan 8.240 nan 0.000 0.456 206 A N -0.510 121.706 122.820 -1.008 0.000 2.588 206 A HA 0.792 5.111 4.320 -0.001 0.000 0.290 206 A C 0.328 177.665 177.584 -0.411 0.000 1.136 206 A CA 0.069 51.751 52.037 -0.592 0.000 0.681 206 A CB 0.665 19.532 19.000 -0.222 0.000 1.282 206 A HN 1.195 nan 8.150 nan 0.000 0.421 207 G N -0.876 107.938 108.800 0.023 0.000 2.542 207 G HA2 0.217 4.176 3.960 -0.001 0.000 0.235 207 G HA3 0.217 4.176 3.960 -0.001 0.000 0.235 207 G C -0.055 174.826 174.900 -0.032 0.000 1.286 207 G CA 0.123 45.277 45.100 0.090 0.000 0.904 207 G HN 2.140 nan 8.290 nan 0.000 0.577 208 F N 2.632 122.307 119.950 -0.458 0.000 2.608 208 F HA 0.452 4.979 4.527 0.000 0.000 0.380 208 F C 1.739 177.229 175.800 -0.517 0.000 1.083 208 F CA 0.722 58.131 58.000 -0.984 0.000 1.266 208 F CB 0.649 39.258 39.000 -0.652 0.000 1.076 208 F HN 0.842 nan 8.300 nan 0.000 0.574 209 T N 6.524 120.196 114.554 -1.469 0.000 3.455 209 T HA 0.353 4.702 4.350 -0.001 0.000 0.286 209 T C 0.426 174.476 174.700 -1.084 0.000 1.157 209 T CA -0.572 60.929 62.100 -0.998 0.000 1.090 209 T CB -1.175 67.333 68.868 -0.600 0.000 1.112 209 T HN 0.491 nan 8.240 nan 0.000 0.779 210 I N 2.591 122.659 120.570 -0.836 0.000 2.752 210 I HA 0.188 4.357 4.170 -0.001 0.000 0.289 210 I C 1.288 177.194 176.117 -0.352 0.000 1.197 210 I CA -0.306 60.599 61.300 -0.658 0.000 1.432 210 I CB 0.192 37.449 38.000 -1.237 0.000 1.359 210 I HN 0.667 nan 8.210 nan 0.000 0.571 211 A N 6.853 129.603 122.820 -0.117 0.000 2.520 211 A HA 0.247 4.567 4.320 -0.001 0.000 0.245 211 A C 0.130 177.833 177.584 0.199 0.000 1.072 211 A CA -0.388 51.681 52.037 0.053 0.000 0.761 211 A CB 0.033 19.095 19.000 0.103 0.000 1.004 211 A HN 0.508 nan 8.150 nan 0.000 0.499 212 V N 2.822 122.891 119.914 0.258 0.000 2.673 212 V HA 0.394 4.513 4.120 -0.001 0.000 0.303 212 V C 1.637 177.900 176.094 0.283 0.000 1.046 212 V CA 1.823 64.332 62.300 0.349 0.000 1.126 212 V CB 0.301 32.265 31.823 0.236 0.000 0.934 212 V HN 1.924 nan 8.190 nan 0.000 0.487 213 G N 3.599 112.597 108.800 0.329 0.000 2.194 213 G HA2 -0.233 3.726 3.960 -0.001 0.000 0.236 213 G HA3 -0.233 3.726 3.960 -0.001 0.000 0.236 213 G C 0.380 175.458 174.900 0.298 0.000 0.987 213 G CA 0.032 45.293 45.100 0.269 0.000 0.635 213 G HN 0.747 nan 8.290 nan 0.000 0.520 214 T N 2.227 116.995 114.554 0.356 0.000 2.831 214 T HA 0.470 4.820 4.350 -0.001 0.000 0.291 214 T C 0.836 175.800 174.700 0.441 0.000 0.981 214 T CA 0.763 63.060 62.100 0.329 0.000 1.174 214 T CB 1.026 70.050 68.868 0.259 0.000 0.929 214 T HN 1.345 nan 8.240 nan 0.000 0.532 215 A N 4.442 127.454 122.820 0.319 0.000 2.401 215 A HA 0.709 5.028 4.320 -0.001 0.000 0.259 215 A C -0.147 177.662 177.584 0.375 0.000 1.103 215 A CA -0.537 51.666 52.037 0.277 0.000 0.789 215 A CB -0.239 18.847 19.000 0.144 0.000 1.035 215 A HN 0.872 nan 8.150 nan 0.000 0.491 216 F N -0.482 119.524 119.950 0.094 0.000 2.817 216 F HA 0.766 5.293 4.527 -0.001 0.000 0.317 216 F C -1.014 174.793 175.800 0.012 0.000 1.168 216 F CA -1.210 56.822 58.000 0.053 0.000 0.911 216 F CB 1.228 40.265 39.000 0.061 0.000 1.337 216 F HN 0.422 nan 8.300 nan 0.000 0.464 217 K N 1.006 121.438 120.400 0.054 0.000 2.375 217 K HA 0.930 5.249 4.320 -0.001 0.000 0.249 217 K C -1.435 175.281 176.600 0.194 0.000 0.942 217 K CA -0.865 55.357 56.287 -0.107 0.000 0.806 217 K CB 2.319 34.757 32.500 -0.104 0.000 1.227 217 K HN 1.075 nan 8.250 nan 0.000 0.430 218 A N 0.853 123.840 122.820 0.277 0.000 2.586 218 A HA 0.653 4.973 4.320 -0.001 0.000 0.291 218 A C -0.765 177.056 177.584 0.396 0.000 1.062 218 A CA -0.540 51.717 52.037 0.367 0.000 0.666 218 A CB 0.934 20.195 19.000 0.434 0.000 1.281 218 A HN 0.729 nan 8.150 nan 0.000 0.421 219 G N -0.779 108.180 108.800 0.266 0.000 2.594 219 G HA2 0.534 4.493 3.960 -0.001 0.000 0.243 219 G HA3 0.534 4.493 3.960 -0.001 0.000 0.243 219 G C -0.576 174.399 174.900 0.125 0.000 1.229 219 G CA 0.103 45.305 45.100 0.171 0.000 0.843 219 G HN 1.422 nan 8.290 nan 0.000 0.578 220 V N 3.067 122.889 119.914 -0.154 0.000 2.735 220 V HA 0.511 4.630 4.120 -0.001 0.000 0.310 220 V C -2.100 173.543 176.094 -0.751 0.000 1.061 220 V CA -1.655 60.290 62.300 -0.592 0.000 0.913 220 V CB 2.834 34.355 31.823 -0.503 0.000 1.005 220 V HN 0.623 nan 8.190 nan 0.000 0.428 221 P HA 0.386 nan 4.420 nan 0.000 0.272 221 P C -1.260 175.896 177.300 -0.239 0.000 1.240 221 P CA -0.112 62.523 63.100 -0.775 0.000 0.791 221 P CB 0.478 31.635 31.700 -0.904 0.000 0.978 222 I N 0.510 121.102 120.570 0.036 0.000 2.743 222 I HA 0.238 4.407 4.170 -0.001 0.000 0.292 222 I C -1.227 174.961 176.117 0.118 0.000 1.343 222 I CA -0.679 60.709 61.300 0.146 0.000 1.038 222 I CB 1.454 39.500 38.000 0.077 0.000 1.311 222 I HN 0.245 nan 8.210 nan 0.000 0.426 223 F N 5.134 124.971 119.950 -0.188 0.000 2.411 223 F HA 0.641 5.168 4.527 -0.001 0.000 0.350 223 F C 0.779 176.436 175.800 -0.238 0.000 1.114 223 F CA -0.013 57.619 58.000 -0.614 0.000 1.135 223 F CB 1.684 40.025 39.000 -1.098 0.000 1.120 223 F HN 0.633 nan 8.300 nan 0.000 0.495 224 A N 4.168 126.547 122.820 -0.734 0.000 1.908 224 A HA 0.209 4.528 4.320 -0.001 0.000 0.217 224 A C 1.033 178.374 177.584 -0.404 0.000 1.378 224 A CA 1.169 52.963 52.037 -0.405 0.000 0.613 224 A CB -0.211 18.584 19.000 -0.342 0.000 1.053 224 A HN 0.771 nan 8.150 nan 0.000 0.484 225 E N -2.599 117.241 120.200 -0.599 0.000 2.614 225 E HA 0.087 4.437 4.350 -0.001 0.000 0.201 225 E C 0.405 176.727 176.600 -0.463 0.000 0.889 225 E CA 0.789 56.967 56.400 -0.371 0.000 1.564 225 E CB 0.938 30.552 29.700 -0.143 0.000 1.623 225 E HN 0.556 nan 8.360 nan 0.000 0.898 226 T N -1.624 112.583 114.554 -0.580 0.000 3.399 226 T HA 0.460 4.809 4.350 -0.001 0.000 0.305 226 T C -0.170 174.323 174.700 -0.345 0.000 0.983 226 T CA -0.427 61.488 62.100 -0.308 0.000 0.967 226 T CB 0.575 69.364 68.868 -0.131 0.000 1.186 226 T HN -0.052 nan 8.240 nan 0.000 0.504 227 E N -0.036 119.712 120.200 -0.754 0.000 2.393 227 E HA 0.413 4.763 4.350 -0.001 0.000 0.282 227 E C -1.803 174.449 176.600 -0.580 0.000 1.096 227 E CA -0.757 55.399 56.400 -0.407 0.000 0.866 227 E CB 1.499 31.052 29.700 -0.244 0.000 1.232 227 E HN 0.176 nan 8.360 nan 0.000 0.431 228 F N 1.804 121.697 119.950 -0.096 0.000 2.399 228 F HA 0.508 5.035 4.527 -0.001 0.000 0.334 228 F C 0.535 176.278 175.800 -0.095 0.000 1.097 228 F CA 0.015 57.979 58.000 -0.060 0.000 1.076 228 F CB 1.187 40.191 39.000 0.007 0.000 1.162 228 F HN 0.095 nan 8.300 nan 0.000 0.495 229 K N 1.027 121.461 120.400 0.057 0.000 2.495 229 K HA 0.659 4.979 4.320 -0.001 0.000 0.268 229 K C -1.742 174.819 176.600 -0.065 0.000 1.008 229 K CA -1.114 55.167 56.287 -0.009 0.000 0.882 229 K CB 2.594 35.070 32.500 -0.039 0.000 1.443 229 K HN 0.199 nan 8.250 nan 0.000 0.447 230 V N 1.435 121.305 119.914 -0.074 0.000 2.407 230 V HA 0.091 4.210 4.120 -0.001 0.000 0.278 230 V C -0.408 175.650 176.094 -0.060 0.000 1.037 230 V CA -0.503 61.723 62.300 -0.123 0.000 0.900 230 V CB 1.214 33.009 31.823 -0.048 0.000 0.983 230 V HN 0.650 nan 8.190 nan 0.000 0.459 231 D N 4.215 124.572 120.400 -0.073 0.000 2.422 231 D HA 0.261 4.900 4.640 -0.001 0.000 0.227 231 D C 0.873 177.170 176.300 -0.005 0.000 1.190 231 D CA -0.057 53.931 54.000 -0.019 0.000 0.905 231 D CB 0.932 41.736 40.800 0.007 0.000 1.034 231 D HN 0.490 nan 8.370 nan 0.000 0.507 232 I N 2.200 122.777 120.570 0.012 0.000 2.830 232 I HA -0.190 3.979 4.170 -0.001 0.000 0.263 232 I C 2.414 178.542 176.117 0.019 0.000 1.230 232 I CA 0.380 61.696 61.300 0.025 0.000 1.480 232 I CB -0.058 37.958 38.000 0.026 0.000 1.095 232 I HN 0.338 nan 8.210 nan 0.000 0.455 233 S N 0.982 116.691 115.700 0.015 0.000 2.370 233 S HA -0.097 4.372 4.470 -0.001 0.000 0.226 233 S C 1.192 175.794 174.600 0.003 0.000 1.033 233 S CA 0.529 58.736 58.200 0.012 0.000 1.011 233 S CB -0.739 62.472 63.200 0.019 0.000 0.852 233 S HN 0.146 nan 8.310 nan 0.000 0.457 234 V N 4.463 124.379 119.914 0.003 0.000 2.400 234 V HA 0.135 4.254 4.120 -0.001 0.000 0.263 234 V C 0.063 176.111 176.094 -0.076 0.000 1.026 234 V CA 0.316 62.599 62.300 -0.028 0.000 1.077 234 V CB -0.257 31.509 31.823 -0.096 0.000 1.054 234 V HN 0.640 nan 8.190 nan 0.000 0.477 235 D N 3.527 123.856 120.400 -0.118 0.000 2.590 235 D HA 0.205 4.844 4.640 -0.001 0.000 0.280 235 D C -0.193 175.913 176.300 -0.323 0.000 1.197 235 D CA -0.551 53.333 54.000 -0.193 0.000 0.967 235 D CB 0.228 40.960 40.800 -0.114 0.000 0.987 235 D HN 0.428 nan 8.370 nan 0.000 0.508 236 N N 0.422 118.747 118.700 -0.624 0.000 2.472 236 N HA 0.209 4.948 4.740 -0.001 0.000 0.289 236 N C -0.566 174.278 175.510 -1.110 0.000 1.156 236 N CA -0.615 51.953 53.050 -0.804 0.000 0.940 236 N CB 1.612 39.522 38.487 -0.962 0.000 1.200 236 N HN 0.259 nan 8.380 nan 0.000 0.511 237 Q N 0.884 120.264 119.800 -0.700 0.000 2.295 237 Q HA 0.204 4.543 4.340 -0.001 0.000 0.259 237 Q C -1.080 174.609 176.000 -0.517 0.000 0.976 237 Q CA -0.394 55.067 55.803 -0.569 0.000 0.923 237 Q CB 0.557 29.147 28.738 -0.247 0.000 1.185 237 Q HN 0.509 nan 8.270 nan 0.000 0.410 238 W N 2.628 123.734 121.300 -0.323 0.000 2.253 238 W HA 0.379 5.038 4.660 -0.001 0.000 0.348 238 W C 0.193 176.620 176.519 -0.153 0.000 1.229 238 W CA -1.018 56.145 57.345 -0.305 0.000 1.335 238 W CB 0.787 29.851 29.460 -0.659 0.000 1.165 238 W HN 0.464 nan 8.180 nan 0.000 0.631 239 N N 1.490 120.405 118.700 0.359 0.000 2.448 239 N HA 0.025 4.765 4.740 -0.001 0.000 0.279 239 N C -1.045 174.772 175.510 0.513 0.000 1.025 239 N CA -0.618 52.664 53.050 0.386 0.000 0.898 239 N CB 1.436 40.090 38.487 0.278 0.000 1.303 239 N HN 0.467 nan 8.380 nan 0.000 0.495 240 W N 2.551 124.149 121.300 0.497 0.000 2.385 240 W HA 0.025 4.685 4.660 -0.000 0.000 0.336 240 W C 0.835 177.554 176.519 0.332 0.000 1.351 240 W CA 1.526 59.147 57.345 0.460 0.000 1.295 240 W CB 0.215 29.858 29.460 0.305 0.000 1.239 240 W HN 0.879 nan 8.180 nan 0.000 0.565 241 G N 3.546 112.108 108.800 -0.396 0.000 2.155 241 G HA2 -0.314 3.645 3.960 -0.001 0.000 0.257 241 G HA3 -0.314 3.645 3.960 -0.001 0.000 0.257 241 G C -0.143 174.744 174.900 -0.022 0.000 0.983 241 G CA 0.482 45.422 45.100 -0.267 0.000 0.676 241 G HN 0.588 nan 8.290 nan 0.000 0.528 242 E N -0.343 119.891 120.200 0.057 0.000 2.312 242 E HA 0.469 4.818 4.350 -0.001 0.000 0.267 242 E C -0.356 176.286 176.600 0.071 0.000 0.894 242 E CA -0.846 55.601 56.400 0.078 0.000 0.773 242 E CB 1.637 31.415 29.700 0.130 0.000 1.241 242 E HN 0.259 nan 8.360 nan 0.000 0.432 243 E N 2.066 122.292 120.200 0.044 0.000 2.324 243 E HA 0.062 4.412 4.350 -0.001 0.000 0.271 243 E C -0.787 175.883 176.600 0.117 0.000 1.028 243 E CA -0.058 56.364 56.400 0.037 0.000 0.890 243 E CB 0.461 30.164 29.700 0.004 0.000 1.004 243 E HN 0.306 nan 8.360 nan 0.000 0.431 244 N N 1.990 120.797 118.700 0.178 0.000 2.362 244 N HA 0.322 5.061 4.740 -0.001 0.000 0.299 244 N C -0.802 174.895 175.510 0.312 0.000 1.170 244 N CA -0.439 52.790 53.050 0.298 0.000 0.825 244 N CB 2.034 40.846 38.487 0.543 0.000 1.299 244 N HN 0.488 nan 8.380 nan 0.000 0.502 245 T N -1.704 113.041 114.554 0.318 0.000 2.885 245 T HA 0.805 5.154 4.350 -0.001 0.000 0.285 245 T C -0.453 174.509 174.700 0.437 0.000 1.019 245 T CA -0.691 61.574 62.100 0.274 0.000 1.010 245 T CB 0.775 69.718 68.868 0.125 0.000 1.022 245 T HN 0.438 nan 8.240 nan 0.000 0.466 246 F N -1.031 119.052 119.950 0.221 0.000 2.664 246 F HA 0.844 5.371 4.527 -0.001 0.000 0.317 246 F C -0.882 174.999 175.800 0.135 0.000 1.108 246 F CA -1.238 56.880 58.000 0.195 0.000 0.957 246 F CB 1.218 40.404 39.000 0.310 0.000 1.365 246 F HN 0.555 nan 8.300 nan 0.000 0.475 247 S N 0.972 116.790 115.700 0.195 0.000 2.509 247 S HA 0.607 5.076 4.470 -0.001 0.000 0.297 247 S C -1.125 173.542 174.600 0.110 0.000 1.118 247 S CA -0.684 57.549 58.200 0.056 0.000 1.074 247 S CB 1.520 64.763 63.200 0.072 0.000 1.038 247 S HN 0.623 nan 8.310 nan 0.000 0.498 248 K N 2.029 122.427 120.400 -0.004 0.000 2.502 248 K HA 0.468 4.787 4.320 -0.001 0.000 0.254 248 K C -1.074 175.450 176.600 -0.126 0.000 0.947 248 K CA -0.137 56.122 56.287 -0.047 0.000 0.834 248 K CB 1.110 33.563 32.500 -0.079 0.000 1.112 248 K HN 0.510 nan 8.250 nan 0.000 0.427 249 T N 4.374 118.848 114.554 -0.134 0.000 2.795 249 T HA 0.366 4.715 4.350 -0.001 0.000 0.282 249 T C -0.979 173.624 174.700 -0.162 0.000 0.980 249 T CA -0.170 61.885 62.100 -0.075 0.000 1.012 249 T CB 0.181 69.047 68.868 -0.004 0.000 0.936 249 T HN 0.339 nan 8.240 nan 0.000 0.457 250 Y N 1.628 121.970 120.300 0.069 0.000 2.331 250 Y HA 0.461 5.011 4.550 -0.001 0.000 0.338 250 Y C 0.893 176.850 175.900 0.094 0.000 0.992 250 Y CA -0.584 57.566 58.100 0.085 0.000 1.121 250 Y CB 1.644 40.151 38.460 0.078 0.000 1.184 250 Y HN 0.495 nan 8.280 nan 0.000 0.469 251 T N 3.255 117.960 114.554 0.252 0.000 2.879 251 T HA 0.825 5.174 4.350 -0.001 0.000 0.290 251 T C -1.083 173.729 174.700 0.187 0.000 0.993 251 T CA -0.733 61.468 62.100 0.168 0.000 0.975 251 T CB 1.147 70.075 68.868 0.100 0.000 0.981 251 T HN 0.718 nan 8.240 nan 0.000 0.439 252 A N 2.443 125.350 122.820 0.144 0.000 2.589 252 A HA 0.825 5.145 4.320 -0.001 0.000 0.296 252 A C -0.739 176.831 177.584 -0.023 0.000 1.062 252 A CA -0.806 51.304 52.037 0.121 0.000 0.686 252 A CB 1.739 20.858 19.000 0.198 0.000 1.282 252 A HN 0.613 nan 8.150 nan 0.000 0.404 253 T N 1.870 116.412 114.554 -0.019 0.000 2.881 253 T HA 0.741 5.090 4.350 -0.001 0.000 0.290 253 T C -1.169 173.510 174.700 -0.036 0.000 1.000 253 T CA -0.112 61.895 62.100 -0.156 0.000 0.978 253 T CB 0.489 69.309 68.868 -0.080 0.000 0.997 253 T HN 1.079 nan 8.240 nan 0.000 0.443 254 F N -0.063 119.889 119.950 0.003 0.000 2.641 254 F HA 0.825 5.351 4.527 -0.001 0.000 0.308 254 F C -0.098 175.743 175.800 0.069 0.000 1.105 254 F CA -1.220 56.793 58.000 0.021 0.000 0.964 254 F CB 0.989 39.980 39.000 -0.015 0.000 1.294 254 F HN 0.525 nan 8.300 nan 0.000 0.442 255 S N 1.137 116.966 115.700 0.215 0.000 2.759 255 S HA 0.957 5.426 4.470 -0.001 0.000 0.310 255 S C -0.421 174.271 174.600 0.154 0.000 1.123 255 S CA 0.142 58.399 58.200 0.095 0.000 0.959 255 S CB 1.762 64.961 63.200 -0.002 0.000 1.172 255 S HN 1.448 nan 8.310 nan 0.000 0.539 256 V N -2.132 117.825 119.914 0.072 0.000 5.804 256 V HA 0.550 4.669 4.120 -0.001 0.000 0.088 256 V C 0.443 176.561 176.094 0.039 0.000 0.886 256 V CA -0.420 61.934 62.300 0.091 0.000 1.231 256 V CB -1.370 30.550 31.823 0.162 0.000 2.101 256 V HN 1.074 nan 8.190 nan 0.000 0.525 257 R N 1.916 122.431 120.500 0.025 0.000 3.568 257 R HA 0.147 4.486 4.340 -0.001 0.000 0.179 257 R C -0.227 176.081 176.300 0.015 0.000 0.664 257 R CA 1.213 57.324 56.100 0.017 0.000 0.918 257 R CB -0.728 29.570 30.300 -0.004 0.000 1.034 257 R HN 1.651 nan 8.270 nan 0.000 0.320 258 A N 3.833 126.665 122.820 0.020 0.000 2.913 258 A HA 0.506 4.826 4.320 -0.001 0.000 0.284 258 A C -0.272 177.322 177.584 0.015 0.000 1.273 258 A CA -0.077 51.969 52.037 0.014 0.000 0.899 258 A CB 0.410 19.419 19.000 0.014 0.000 1.444 258 A HN 0.969 nan 8.150 nan 0.000 0.586 259 G N 0.424 109.233 108.800 0.014 0.000 2.870 259 G HA2 0.707 4.666 3.960 -0.001 0.000 0.299 259 G HA3 0.707 4.666 3.960 -0.001 0.000 0.299 259 G C -1.773 173.133 174.900 0.011 0.000 1.324 259 G CA -0.427 44.681 45.100 0.014 0.000 0.808 259 G HN 0.154 nan 8.290 nan 0.000 0.535 260 P HA 0.232 nan 4.420 nan 0.000 0.213 260 P C 0.659 177.964 177.300 0.009 0.000 1.170 260 P CA 1.467 64.572 63.100 0.009 0.000 0.889 260 P CB 0.275 31.980 31.700 0.008 0.000 0.782 261 G N -0.102 108.704 108.800 0.011 0.000 3.627 261 G HA2 0.306 4.266 3.960 -0.001 0.000 0.295 261 G HA3 0.306 4.266 3.960 -0.001 0.000 0.295 261 G C -1.101 173.807 174.900 0.015 0.000 2.784 261 G CA -0.389 44.718 45.100 0.011 0.000 0.644 261 G HN -0.093 nan 8.290 nan 0.000 0.341 262 E N 0.622 120.834 120.200 0.019 0.000 2.343 262 E HA 0.546 4.895 4.350 -0.001 0.000 0.270 262 E C -0.922 175.697 176.600 0.033 0.000 0.895 262 E CA -0.755 55.660 56.400 0.026 0.000 0.767 262 E CB 2.279 31.996 29.700 0.029 0.000 1.248 262 E HN 0.102 nan 8.360 nan 0.000 0.440 263 T N 1.256 115.834 114.554 0.040 0.000 2.743 263 T HA 0.305 4.654 4.350 -0.001 0.000 0.292 263 T C 0.132 174.881 174.700 0.081 0.000 0.972 263 T CA -0.447 61.685 62.100 0.054 0.000 0.967 263 T CB 0.665 69.560 68.868 0.046 0.000 0.926 263 T HN 0.111 nan 8.240 nan 0.000 0.459 264 V N 4.838 124.824 119.914 0.120 0.000 2.583 264 V HA 0.375 4.494 4.120 -0.001 0.000 0.287 264 V C 0.462 176.692 176.094 0.227 0.000 1.051 264 V CA -0.401 62.011 62.300 0.186 0.000 1.010 264 V CB 1.106 33.089 31.823 0.267 0.000 0.988 264 V HN 0.696 nan 8.190 nan 0.000 0.478 265 K N 3.100 123.587 120.400 0.144 0.000 2.318 265 K HA 0.819 5.139 4.320 -0.001 0.000 0.249 265 K C -1.005 175.559 176.600 -0.059 0.000 0.942 265 K CA -0.690 55.627 56.287 0.050 0.000 0.808 265 K CB 2.024 34.536 32.500 0.020 0.000 1.189 265 K HN 0.798 nan 8.250 nan 0.000 0.428 266 A N 3.230 125.897 122.820 -0.255 0.000 2.385 266 A HA 0.464 4.784 4.320 -0.001 0.000 0.290 266 A C -1.486 175.993 177.584 -0.175 0.000 1.094 266 A CA -0.668 51.185 52.037 -0.306 0.000 0.729 266 A CB 1.452 20.007 19.000 -0.741 0.000 1.194 266 A HN 0.380 nan 8.150 nan 0.000 0.442 267 V N 2.533 122.391 119.914 -0.093 0.000 2.334 267 V HA 0.410 4.529 4.120 -0.001 0.000 0.281 267 V C 0.215 176.288 176.094 -0.035 0.000 1.016 267 V CA -0.246 62.017 62.300 -0.062 0.000 0.832 267 V CB 1.501 33.284 31.823 -0.067 0.000 0.999 267 V HN 0.848 nan 8.190 nan 0.000 0.439 268 S N 3.542 119.247 115.700 0.009 0.000 2.429 268 S HA 0.644 5.114 4.470 -0.001 0.000 0.302 268 S C -0.023 174.513 174.600 -0.106 0.000 1.115 268 S CA -0.232 57.981 58.200 0.023 0.000 1.095 268 S CB 1.373 64.698 63.200 0.208 0.000 0.987 268 S HN 0.847 nan 8.310 nan 0.000 0.474 269 T N 2.525 116.951 114.554 -0.214 0.000 2.900 269 T HA 0.716 5.065 4.350 -0.001 0.000 0.303 269 T C -1.469 173.046 174.700 -0.309 0.000 1.142 269 T CA -0.451 61.515 62.100 -0.224 0.000 1.007 269 T CB 1.451 70.214 68.868 -0.176 0.000 1.156 269 T HN 0.382 nan 8.240 nan 0.000 0.490 270 V N 2.532 122.255 119.914 -0.317 0.000 3.007 270 V HA 0.512 4.631 4.120 -0.001 0.000 0.311 270 V C -1.379 174.464 176.094 -0.417 0.000 1.120 270 V CA -0.834 61.226 62.300 -0.400 0.000 0.980 270 V CB 2.415 33.940 31.823 -0.497 0.000 1.033 270 V HN 0.978 nan 8.190 nan 0.000 0.429 271 D N 3.291 123.337 120.400 -0.590 0.000 2.280 271 D HA 0.447 5.086 4.640 -0.001 0.000 0.243 271 D C -0.080 175.478 176.300 -1.236 0.000 1.129 271 D CA 0.293 53.777 54.000 -0.859 0.000 0.848 271 D CB 1.719 41.885 40.800 -1.057 0.000 1.107 271 D HN 0.684 nan 8.370 nan 0.000 0.471 272 S N 1.160 116.378 115.700 -0.803 0.000 2.664 272 S HA 0.923 5.393 4.470 -0.001 0.000 0.304 272 S C 0.188 174.531 174.600 -0.427 0.000 1.099 272 S CA -0.474 57.347 58.200 -0.631 0.000 1.003 272 S CB 2.462 65.497 63.200 -0.274 0.000 1.092 272 S HN 0.593 nan 8.310 nan 0.000 0.525 273 G N 0.241 109.006 108.800 -0.060 0.000 2.336 273 G HA2 0.330 4.290 3.960 -0.001 0.000 0.300 273 G HA3 0.330 4.290 3.960 -0.001 0.000 0.300 273 G C -1.468 173.632 174.900 0.332 0.000 1.375 273 G CA -0.981 44.242 45.100 0.205 0.000 0.885 273 G HN 0.853 nan 8.290 nan 0.000 0.599 274 I N 0.227 120.918 120.570 0.203 0.000 2.581 274 I HA 0.588 4.758 4.170 -0.001 0.000 0.288 274 I C 0.302 176.486 176.117 0.113 0.000 1.047 274 I CA -0.345 61.023 61.300 0.112 0.000 1.374 274 I CB 1.214 39.228 38.000 0.023 0.000 1.423 274 I HN 0.374 nan 8.210 nan 0.000 0.549 275 I N 4.765 125.375 120.570 0.066 0.000 2.827 275 I HA 0.341 4.510 4.170 -0.001 0.000 0.298 275 I C -1.350 174.775 176.117 0.012 0.000 1.235 275 I CA -0.637 60.708 61.300 0.074 0.000 1.021 275 I CB 2.422 40.548 38.000 0.210 0.000 1.259 275 I HN 0.715 nan 8.210 nan 0.000 0.427 276 N N 4.701 123.390 118.700 -0.019 0.000 2.396 276 N HA 0.680 5.420 4.740 -0.001 0.000 0.275 276 N C -1.982 173.495 175.510 -0.056 0.000 1.218 276 N CA -0.590 52.456 53.050 -0.006 0.000 0.812 276 N CB 2.276 40.718 38.487 -0.075 0.000 1.592 276 N HN 0.216 nan 8.380 nan 0.000 0.480 277 V N 0.725 120.708 119.914 0.115 0.000 2.655 277 V HA 0.495 4.614 4.120 -0.001 0.000 0.301 277 V C -2.494 173.759 176.094 0.265 0.000 1.082 277 V CA -1.225 61.114 62.300 0.065 0.000 0.899 277 V CB 2.085 33.907 31.823 -0.002 0.000 1.014 277 V HN 0.651 nan 8.190 nan 0.000 0.429 278 P HA 0.469 nan 4.420 nan 0.000 0.271 278 P C -1.019 176.463 177.300 0.302 0.000 1.233 278 P CA 0.033 63.212 63.100 0.133 0.000 0.789 278 P CB 0.371 32.087 31.700 0.026 0.000 0.951 279 F N -3.215 116.790 119.950 0.093 0.000 2.741 279 F HA 0.661 5.187 4.527 -0.001 0.000 0.311 279 F C -1.655 174.146 175.800 0.002 0.000 1.149 279 F CA -0.725 57.290 58.000 0.025 0.000 0.930 279 F CB 0.673 39.614 39.000 -0.099 0.000 1.312 279 F HN 0.040 nan 8.300 nan 0.000 0.450 280 T N 1.956 116.624 114.554 0.190 0.000 2.841 280 T HA 0.801 5.150 4.350 -0.001 0.000 0.285 280 T C -0.659 174.104 174.700 0.106 0.000 0.991 280 T CA -0.387 61.714 62.100 0.001 0.000 0.966 280 T CB 1.422 70.224 68.868 -0.110 0.000 0.962 280 T HN 0.974 nan 8.240 nan 0.000 0.438 281 A N 2.904 125.738 122.820 0.023 0.000 2.312 281 A HA 0.814 5.133 4.320 -0.001 0.000 0.328 281 A C -1.509 175.886 177.584 -0.315 0.000 1.158 281 A CA -0.556 51.480 52.037 -0.003 0.000 0.821 281 A CB 0.574 19.595 19.000 0.035 0.000 1.170 281 A HN 0.810 nan 8.150 nan 0.000 0.490 282 Y N 1.012 121.270 120.300 -0.070 0.000 2.328 282 Y HA 0.578 5.127 4.550 -0.001 0.000 0.336 282 Y C -0.328 175.493 175.900 -0.132 0.000 0.960 282 Y CA -0.387 57.657 58.100 -0.094 0.000 1.134 282 Y CB 1.550 39.967 38.460 -0.072 0.000 1.166 282 Y HN 0.523 nan 8.280 nan 0.000 0.464 283 L N 2.178 123.353 121.223 -0.079 0.000 2.279 283 L HA 0.884 5.223 4.340 -0.001 0.000 0.262 283 L C -0.400 176.389 176.870 -0.134 0.000 1.019 283 L CA -0.704 54.051 54.840 -0.142 0.000 0.823 283 L CB 2.235 44.129 42.059 -0.274 0.000 1.358 283 L HN 0.607 nan 8.230 nan 0.000 0.432 284 S N -1.749 113.881 115.700 -0.117 0.000 2.537 284 S HA 0.525 4.994 4.470 -0.001 0.000 0.271 284 S C -0.825 173.754 174.600 -0.035 0.000 1.148 284 S CA -0.795 57.364 58.200 -0.068 0.000 0.868 284 S CB 1.424 64.601 63.200 -0.039 0.000 1.115 284 S HN 0.590 nan 8.310 nan 0.000 0.461 285 S N 0.564 116.281 115.700 0.029 0.000 2.549 285 S HA 0.215 4.684 4.470 -0.001 0.000 0.283 285 S C 0.947 175.573 174.600 0.043 0.000 1.320 285 S CA -0.354 57.882 58.200 0.060 0.000 1.058 285 S CB 0.290 63.570 63.200 0.133 0.000 0.882 285 S HN 0.713 nan 8.310 nan 0.000 0.498 286 K N 2.498 122.920 120.400 0.036 0.000 2.217 286 K HA -0.053 4.266 4.320 -0.001 0.000 0.202 286 K C 2.331 178.932 176.600 0.002 0.000 1.051 286 K CA 1.314 57.613 56.287 0.019 0.000 0.952 286 K CB -0.151 32.363 32.500 0.023 0.000 0.736 286 K HN 0.795 nan 8.250 nan 0.000 0.453 287 S N -0.382 115.314 115.700 -0.007 0.000 2.395 287 S HA -0.042 4.427 4.470 -0.001 0.000 0.225 287 S C 1.875 176.471 174.600 -0.008 0.000 1.027 287 S CA 1.249 59.423 58.200 -0.044 0.000 0.965 287 S CB 0.114 63.244 63.200 -0.117 0.000 0.812 287 S HN 0.066 nan 8.310 nan 0.000 0.482 288 T N -0.725 113.856 114.554 0.044 0.000 2.989 288 T HA 0.501 4.850 4.350 -0.001 0.000 0.250 288 T C 1.204 175.956 174.700 0.088 0.000 0.981 288 T CA 0.530 62.682 62.100 0.086 0.000 0.980 288 T CB 0.373 69.344 68.868 0.172 0.000 1.133 288 T HN 0.817 nan 8.240 nan 0.000 0.489 289 G N 1.549 110.397 108.800 0.081 0.000 2.175 289 G HA2 -0.217 3.742 3.960 -0.001 0.000 0.244 289 G HA3 -0.217 3.742 3.960 -0.001 0.000 0.244 289 G C 0.086 175.024 174.900 0.063 0.000 0.982 289 G CA -0.144 44.986 45.100 0.051 0.000 0.641 289 G HN 0.532 nan 8.290 nan 0.000 0.527 290 F N 2.487 122.421 119.950 -0.027 0.000 2.543 290 F HA 0.495 5.021 4.527 -0.002 0.000 0.375 290 F C 0.752 176.497 175.800 -0.091 0.000 1.075 290 F CA 0.105 58.076 58.000 -0.047 0.000 1.225 290 F CB 0.497 39.475 39.000 -0.037 0.000 1.099 290 F HN 0.229 nan 8.300 nan 0.000 0.561 291 E N 4.814 124.698 120.200 -0.525 0.000 2.231 291 E HA 0.527 4.876 4.350 -0.001 0.000 0.277 291 E C -0.885 175.527 176.600 -0.314 0.000 0.999 291 E CA -0.768 55.435 56.400 -0.328 0.000 0.827 291 E CB 1.899 31.439 29.700 -0.268 0.000 1.101 291 E HN 0.535 nan 8.360 nan 0.000 0.393 292 V N -0.736 119.052 119.914 -0.210 0.000 3.167 292 V HA 0.774 4.894 4.120 -0.001 0.000 0.310 292 V C -0.416 175.557 176.094 -0.201 0.000 1.207 292 V CA -0.769 61.423 62.300 -0.181 0.000 1.059 292 V CB 1.811 33.474 31.823 -0.266 0.000 1.079 292 V HN 0.809 nan 8.190 nan 0.000 0.446 293 T N -1.600 112.846 114.554 -0.181 0.000 2.916 293 T HA 0.818 5.168 4.350 -0.001 0.000 0.292 293 T C -0.478 174.120 174.700 -0.171 0.000 1.064 293 T CA -0.606 61.324 62.100 -0.283 0.000 1.011 293 T CB 1.879 70.504 68.868 -0.404 0.000 1.152 293 T HN 1.069 nan 8.240 nan 0.000 0.510 294 T N 2.101 116.534 114.554 -0.203 0.000 2.881 294 T HA 0.514 4.864 4.350 -0.001 0.000 0.290 294 T C -1.068 173.520 174.700 -0.186 0.000 1.000 294 T CA -0.888 61.134 62.100 -0.130 0.000 0.978 294 T CB 1.629 70.441 68.868 -0.093 0.000 0.997 294 T HN 0.696 nan 8.240 nan 0.000 0.443 295 E N 1.446 121.490 120.200 -0.260 0.000 2.242 295 E HA 0.713 5.063 4.350 -0.001 0.000 0.275 295 E C 0.129 176.429 176.600 -0.501 0.000 1.002 295 E CA -0.871 55.314 56.400 -0.359 0.000 0.841 295 E CB 1.789 31.314 29.700 -0.291 0.000 1.109 295 E HN 0.843 nan 8.360 nan 0.000 0.394 296 G N 0.721 109.001 108.800 -0.868 0.000 2.677 296 G HA2 0.585 4.545 3.960 -0.001 0.000 0.291 296 G HA3 0.585 4.545 3.960 -0.001 0.000 0.291 296 G C -1.222 173.176 174.900 -0.836 0.000 1.435 296 G CA -0.792 43.733 45.100 -0.958 0.000 0.826 296 G HN 0.358 nan 8.290 nan 0.000 0.491 297 I N 0.515 120.935 120.570 -0.251 0.000 2.378 297 I HA 0.360 4.529 4.170 -0.001 0.000 0.291 297 I C -0.745 175.562 176.117 0.317 0.000 0.992 297 I CA -0.588 60.740 61.300 0.048 0.000 1.154 297 I CB 1.910 39.896 38.000 -0.023 0.000 1.315 297 I HN 0.630 nan 8.210 nan 0.000 0.448 298 W N 7.943 129.420 121.300 0.294 0.000 2.376 298 W HA 0.569 5.229 4.660 -0.001 0.000 0.322 298 W C -0.467 175.985 176.519 -0.112 0.000 1.160 298 W CA -0.480 56.861 57.345 -0.008 0.000 1.218 298 W CB 0.886 30.268 29.460 -0.131 0.000 1.205 298 W HN 0.343 nan 8.180 nan 0.000 0.559 299 R N 3.841 123.543 120.500 -1.329 0.000 2.673 299 R HA 0.686 5.026 4.340 -0.001 0.000 0.281 299 R C -1.099 174.273 176.300 -1.546 0.000 0.991 299 R CA -0.793 54.657 56.100 -1.082 0.000 0.896 299 R CB 1.767 31.746 30.300 -0.536 0.000 1.201 299 R HN 0.799 nan 8.270 nan 0.000 0.457 300 G N 1.657 109.851 108.800 -1.010 0.000 2.752 300 G HA2 0.272 4.231 3.960 -0.001 0.000 0.298 300 G HA3 0.272 4.231 3.960 -0.001 0.000 0.298 300 G C -1.412 173.423 174.900 -0.109 0.000 1.434 300 G CA -0.555 44.205 45.100 -0.568 0.000 1.004 300 G HN 0.385 nan 8.290 nan 0.000 0.560 301 V N 1.513 121.404 119.914 -0.039 0.000 2.529 301 V HA 0.531 4.650 4.120 -0.001 0.000 0.292 301 V C 0.778 176.955 176.094 0.138 0.000 1.028 301 V CA 0.538 62.870 62.300 0.052 0.000 1.074 301 V CB 0.769 32.590 31.823 -0.004 0.000 0.958 301 V HN 0.843 nan 8.190 nan 0.000 0.481 302 S N 3.481 119.343 115.700 0.269 0.000 2.794 302 S HA 0.816 5.286 4.470 -0.001 0.000 0.299 302 S C -0.736 174.077 174.600 0.356 0.000 1.179 302 S CA -0.500 57.928 58.200 0.379 0.000 0.838 302 S CB 2.271 65.806 63.200 0.557 0.000 1.206 302 S HN 0.702 nan 8.310 nan 0.000 0.523 303 S N 0.472 116.422 115.700 0.418 0.000 2.569 303 S HA 0.861 5.330 4.470 -0.001 0.000 0.280 303 S C -1.701 173.191 174.600 0.487 0.000 1.111 303 S CA -0.720 57.601 58.200 0.202 0.000 0.887 303 S CB 1.298 64.625 63.200 0.213 0.000 1.095 303 S HN 0.795 nan 8.310 nan 0.000 0.476 304 W N -0.695 120.682 121.300 0.127 0.000 2.989 304 W HA 0.647 5.306 4.660 -0.001 0.000 0.344 304 W C -1.772 174.769 176.519 0.035 0.000 1.233 304 W CA -0.742 56.682 57.345 0.132 0.000 1.187 304 W CB -0.203 29.385 29.460 0.213 0.000 1.443 304 W HN 0.556 nan 8.180 nan 0.000 0.573 305 D N 1.343 121.909 120.400 0.276 0.000 2.927 305 D HA -0.202 4.438 4.640 -0.001 0.000 0.236 305 D C -0.556 175.684 176.300 -0.100 0.000 1.163 305 D CA 1.049 55.107 54.000 0.096 0.000 0.801 305 D CB -1.016 39.878 40.800 0.156 0.000 0.975 305 D HN 0.606 nan 8.370 nan 0.000 0.413 306 L N 0.514 121.659 121.223 -0.130 0.000 2.490 306 L HA 0.289 4.629 4.340 -0.001 0.000 0.274 306 L C 0.378 177.048 176.870 -0.333 0.000 1.201 306 L CA 0.760 55.424 54.840 -0.293 0.000 0.869 306 L CB 0.370 42.301 42.059 -0.213 0.000 1.123 306 L HN 0.246 nan 8.230 nan 0.000 0.484 307 R N 3.363 123.559 120.500 -0.507 0.000 2.564 307 R HA 0.503 4.842 4.340 -0.001 0.000 0.284 307 R C -1.495 174.407 176.300 -0.664 0.000 1.031 307 R CA -0.625 55.200 56.100 -0.458 0.000 0.904 307 R CB 1.331 31.471 30.300 -0.266 0.000 1.199 307 R HN 0.687 nan 8.270 nan 0.000 0.443 308 H N 1.478 120.422 119.070 -0.209 0.000 2.547 308 H HA 0.342 4.897 4.556 -0.001 0.000 0.342 308 H C -0.742 174.408 175.328 -0.297 0.000 1.048 308 H CA -0.673 55.178 56.048 -0.328 0.000 1.204 308 H CB 2.310 31.660 29.762 -0.687 0.000 1.493 308 H HN 0.409 nan 8.280 nan 0.000 0.511 309 T N 4.914 119.389 114.554 -0.132 0.000 2.786 309 T HA 0.431 4.780 4.350 -0.001 0.000 0.283 309 T C 0.356 175.001 174.700 -0.091 0.000 0.992 309 T CA -0.664 61.372 62.100 -0.106 0.000 0.954 309 T CB 0.881 69.698 68.868 -0.085 0.000 0.934 309 T HN 0.280 nan 8.240 nan 0.000 0.440 310 L N 3.666 124.849 121.223 -0.066 0.000 2.322 310 L HA 0.694 5.034 4.340 -0.001 0.000 0.281 310 L C 0.943 177.817 176.870 0.008 0.000 1.014 310 L CA -0.667 54.165 54.840 -0.013 0.000 0.815 310 L CB 1.766 43.837 42.059 0.020 0.000 1.247 310 L HN 0.780 nan 8.230 nan 0.000 0.421 311 T N -1.396 113.174 114.554 0.026 0.000 2.555 311 T HA 0.720 5.069 4.350 -0.001 0.000 0.234 311 T C -0.237 174.489 174.700 0.043 0.000 0.837 311 T CA -0.815 61.300 62.100 0.024 0.000 1.163 311 T CB 1.796 70.670 68.868 0.009 0.000 1.556 311 T HN 0.412 nan 8.240 nan 0.000 0.520 312 S N -0.980 114.741 115.700 0.035 0.000 2.565 312 S HA 0.687 5.156 4.470 -0.001 0.000 0.274 312 S C -1.557 173.060 174.600 0.029 0.000 1.144 312 S CA -0.693 57.530 58.200 0.038 0.000 0.849 312 S CB 1.687 64.906 63.200 0.032 0.000 1.103 312 S HN 0.927 nan 8.310 nan 0.000 0.455 313 V N 0.728 120.661 119.914 0.030 0.000 3.159 313 V HA 0.862 4.982 4.120 -0.001 0.000 0.308 313 V C -0.676 175.431 176.094 0.021 0.000 1.190 313 V CA -0.792 61.522 62.300 0.023 0.000 1.037 313 V CB 2.177 34.014 31.823 0.024 0.000 1.060 313 V HN 0.859 nan 8.190 nan 0.000 0.437 314 T N 0.625 115.189 114.554 0.016 0.000 2.900 314 T HA 0.951 5.300 4.350 -0.001 0.000 0.303 314 T C -0.490 174.217 174.700 0.012 0.000 1.142 314 T CA 0.087 62.195 62.100 0.014 0.000 1.007 314 T CB 1.956 70.831 68.868 0.012 0.000 1.156 314 T HN 1.593 nan 8.240 nan 0.000 0.490 315 A N 0.000 122.826 122.820 0.011 0.000 2.254 315 A HA 0.000 4.319 4.320 -0.001 0.000 0.244 315 A CA 0.000 nan 52.037 nan 0.000 0.836 315 A CB 0.000 18.999 19.000 -0.001 0.000 0.831 315 A HN 0.000 nan 8.150 nan 0.000 0.486