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 2wed_1_A DATA FIRST_RESID 1 DATA SEQUENCE AASGVATNTP TANDEEYITP VTIGGTTLNL NFDTGSADLW VFSTELPASQ DATA SEQUENCE QSGHSVYNPS ATGKELSGYT WSISYGDGSS ASGNVFTDSV TVGGVTAHGQ DATA SEQUENCE AVQAAQQISA QFQQDTNNDG LLGLAFSSIN TVQPQSQTTF FDTVKSSLAQ DATA SEQUENCE PLFAVALKHQ QPGVYDFGFI DSSKYTGSLT YTGVDNSQGF WSFNVDSYTA DATA SEQUENCE GSQSGDGFSG IADTGTTLLL LDDSVVSQYY SQVSGAQQDS NAGGYVFDcS DATA SEQUENCE TNLPDFSVSI SGYTATVPGS LINYGPSGDG STcLGGIQSN SGIGFSIFGD DATA SEQUENCE IFLKSQYVVF DSDGPQLGFA PQA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.606 177.584 0.037 0.000 1.274 1 A CA 0.000 52.056 52.037 0.031 0.000 0.836 1 A CB 0.000 19.025 19.000 0.041 0.000 0.831 2 A N 0.762 123.613 122.820 0.051 0.000 2.279 2 A HA 0.993 5.320 4.320 0.012 0.000 0.303 2 A C 0.430 178.081 177.584 0.111 0.000 1.108 2 A CA 0.272 52.348 52.037 0.064 0.000 0.830 2 A CB 0.621 19.654 19.000 0.055 0.000 1.106 2 A HN 2.628 nan 8.150 nan 0.000 0.493 3 S N -0.813 114.960 115.700 0.121 0.000 2.595 3 S HA 0.820 5.297 4.470 0.012 0.000 0.270 3 S C -0.517 174.207 174.600 0.206 0.000 1.145 3 S CA -0.071 58.257 58.200 0.212 0.000 0.825 3 S CB 0.982 64.233 63.200 0.086 0.000 1.107 3 S HN 2.412 nan 8.310 nan 0.000 0.461 4 G N -0.371 108.655 108.800 0.377 0.000 2.576 4 G HA2 0.593 4.560 3.960 0.012 0.000 0.290 4 G HA3 0.593 4.560 3.960 0.012 0.000 0.290 4 G C -2.125 173.083 174.900 0.514 0.000 1.442 4 G CA -0.417 44.884 45.100 0.335 0.000 0.792 4 G HN 1.366 nan 8.290 nan 0.000 0.491 5 V N 0.339 120.485 119.914 0.386 0.000 2.525 5 V HA 0.749 4.876 4.120 0.012 0.000 0.299 5 V C 0.263 176.526 176.094 0.282 0.000 1.034 5 V CA -0.448 62.081 62.300 0.381 0.000 0.863 5 V CB 1.264 33.279 31.823 0.320 0.000 0.999 5 V HN 1.403 nan 8.190 nan 0.000 0.423 6 A N 3.199 126.209 122.820 0.317 0.000 2.317 6 A HA 0.792 5.119 4.320 0.012 0.000 0.327 6 A C 0.118 177.785 177.584 0.139 0.000 1.178 6 A CA -0.420 51.738 52.037 0.201 0.000 0.817 6 A CB 0.983 20.119 19.000 0.227 0.000 1.189 6 A HN 0.684 nan 8.150 nan 0.000 0.489 7 T N 2.849 117.440 114.554 0.062 0.000 2.771 7 T HA 0.430 4.787 4.350 0.012 0.000 0.291 7 T C 0.139 174.839 174.700 0.000 0.000 0.954 7 T CA -0.319 61.803 62.100 0.037 0.000 1.045 7 T CB 0.294 69.178 68.868 0.028 0.000 0.917 7 T HN 0.858 nan 8.240 nan 0.000 0.484 8 N N 0.920 119.632 118.700 0.020 0.000 2.443 8 N HA 0.622 5.370 4.740 0.012 0.000 0.293 8 N C -0.849 174.708 175.510 0.078 0.000 1.159 8 N CA -0.773 52.300 53.050 0.038 0.000 0.904 8 N CB 1.774 40.319 38.487 0.098 0.000 1.214 8 N HN 0.419 nan 8.380 nan 0.000 0.513 9 T N 0.076 114.673 114.554 0.073 0.000 2.971 9 T HA 0.503 4.860 4.350 0.012 0.000 0.304 9 T C -3.072 171.580 174.700 -0.080 0.000 1.038 9 T CA -1.726 60.388 62.100 0.023 0.000 1.007 9 T CB 1.152 70.005 68.868 -0.026 0.000 1.055 9 T HN 0.511 nan 8.240 nan 0.000 0.451 10 P HA 0.269 nan 4.420 nan 0.000 0.278 10 P C 0.266 177.372 177.300 -0.322 0.000 1.238 10 P CA -0.169 62.565 63.100 -0.610 0.000 0.794 10 P CB 0.641 31.928 31.700 -0.689 0.000 0.955 11 T N -0.947 113.431 114.554 -0.293 0.000 2.793 11 T HA 0.515 4.872 4.350 0.012 0.000 0.299 11 T C 0.545 175.152 174.700 -0.155 0.000 1.038 11 T CA -0.723 61.277 62.100 -0.166 0.000 0.948 11 T CB -0.149 68.655 68.868 -0.106 0.000 1.231 11 T HN 0.480 nan 8.240 nan 0.000 0.538 12 A N 0.560 123.317 122.820 -0.104 0.000 2.565 12 A HA 0.245 4.572 4.320 0.012 0.000 0.237 12 A C 0.879 178.397 177.584 -0.110 0.000 1.053 12 A CA 0.386 52.364 52.037 -0.097 0.000 0.755 12 A CB -1.525 17.436 19.000 -0.064 0.000 0.980 12 A HN 1.028 nan 8.150 nan 0.000 0.506 13 N N 0.669 119.279 118.700 -0.150 0.000 2.713 13 N HA -0.194 4.553 4.740 0.012 0.000 0.251 13 N C -0.549 174.840 175.510 -0.202 0.000 1.117 13 N CA 0.752 53.649 53.050 -0.255 0.000 0.770 13 N CB -0.908 37.331 38.487 -0.414 0.000 1.137 13 N HN 0.812 nan 8.380 nan 0.000 0.566 14 D N -1.369 118.951 120.400 -0.133 0.000 2.837 14 D HA -0.213 4.435 4.640 0.012 0.000 0.230 14 D C 0.889 177.206 176.300 0.029 0.000 1.152 14 D CA 1.365 55.283 54.000 -0.137 0.000 0.736 14 D CB -1.169 39.700 40.800 0.115 0.000 1.084 14 D HN 0.726 nan 8.370 nan 0.000 0.429 15 E N 0.535 120.765 120.200 0.050 0.000 2.110 15 E HA -0.157 4.200 4.350 0.012 0.000 0.193 15 E C 0.705 177.381 176.600 0.127 0.000 0.988 15 E CA 1.347 57.856 56.400 0.182 0.000 0.804 15 E CB 0.364 30.154 29.700 0.149 0.000 0.745 15 E HN 0.685 nan 8.360 nan 0.000 0.458 16 E N -2.010 118.189 120.200 -0.002 0.000 2.407 16 E HA 0.227 4.584 4.350 0.012 0.000 0.279 16 E C -1.573 174.960 176.600 -0.111 0.000 1.012 16 E CA -0.903 55.543 56.400 0.077 0.000 0.800 16 E CB 0.567 30.325 29.700 0.096 0.000 1.276 16 E HN -0.057 nan 8.360 nan 0.000 0.452 17 Y N 1.219 121.563 120.300 0.073 0.000 2.328 17 Y HA 0.428 4.985 4.550 0.013 0.000 0.337 17 Y C 0.173 176.080 175.900 0.012 0.000 0.966 17 Y CA -0.868 57.258 58.100 0.044 0.000 1.136 17 Y CB 1.471 39.970 38.460 0.065 0.000 1.170 17 Y HN 0.516 nan 8.280 nan 0.000 0.470 18 I N -0.245 120.360 120.570 0.059 0.000 2.607 18 I HA 0.894 5.071 4.170 0.012 0.000 0.305 18 I C -0.689 175.371 176.117 -0.095 0.000 0.995 18 I CA -0.502 60.788 61.300 -0.015 0.000 1.148 18 I CB 2.298 40.278 38.000 -0.034 0.000 1.323 18 I HN 0.438 nan 8.210 nan 0.000 0.461 19 T N 4.312 118.744 114.554 -0.202 0.000 3.032 19 T HA 0.437 4.795 4.350 0.012 0.000 0.312 19 T C -2.824 171.767 174.700 -0.182 0.000 1.078 19 T CA -0.867 61.044 62.100 -0.314 0.000 1.028 19 T CB 2.018 70.340 68.868 -0.911 0.000 1.091 19 T HN 0.532 nan 8.240 nan 0.000 0.457 20 P HA 0.455 nan 4.420 nan 0.000 0.275 20 P C -1.109 176.157 177.300 -0.056 0.000 1.227 20 P CA -0.358 62.700 63.100 -0.069 0.000 0.781 20 P CB 0.878 32.546 31.700 -0.054 0.000 0.906 21 V N 2.976 122.855 119.914 -0.059 0.000 2.733 21 V HA 0.293 4.420 4.120 0.012 0.000 0.306 21 V C 0.038 176.070 176.094 -0.103 0.000 1.084 21 V CA -0.402 61.839 62.300 -0.099 0.000 0.905 21 V CB 2.283 34.028 31.823 -0.130 0.000 1.010 21 V HN 0.474 nan 8.190 nan 0.000 0.424 22 T N 6.195 120.687 114.554 -0.104 0.000 2.767 22 T HA 0.690 5.048 4.350 0.012 0.000 0.284 22 T C -0.308 174.338 174.700 -0.091 0.000 0.973 22 T CA -0.047 62.008 62.100 -0.074 0.000 0.996 22 T CB 0.611 69.450 68.868 -0.048 0.000 0.927 22 T HN 0.419 nan 8.240 nan 0.000 0.456 23 I N 2.226 122.752 120.570 -0.073 0.000 2.439 23 I HA 0.434 4.611 4.170 0.012 0.000 0.285 23 I C 0.994 177.128 176.117 0.027 0.000 1.021 23 I CA -0.679 60.563 61.300 -0.096 0.000 1.091 23 I CB 1.598 39.448 38.000 -0.251 0.000 1.242 23 I HN 0.884 nan 8.210 nan 0.000 0.439 24 G N 4.309 113.137 108.800 0.047 0.000 2.305 24 G HA2 -0.150 3.818 3.960 0.012 0.000 0.287 24 G HA3 -0.150 3.818 3.960 0.012 0.000 0.287 24 G C 1.024 175.967 174.900 0.071 0.000 1.036 24 G CA 0.692 45.853 45.100 0.102 0.000 0.887 24 G HN 1.488 nan 8.290 nan 0.000 0.505 25 G N -2.485 106.337 108.800 0.038 0.000 2.205 25 G HA2 -0.134 3.833 3.960 0.012 0.000 0.261 25 G HA3 -0.134 3.833 3.960 0.012 0.000 0.261 25 G C 0.458 175.374 174.900 0.025 0.000 0.980 25 G CA 1.013 46.129 45.100 0.026 0.000 0.632 25 G HN 1.695 nan 8.290 nan 0.000 0.533 26 T N 1.892 116.471 114.554 0.042 0.000 2.795 26 T HA 0.569 4.926 4.350 0.012 0.000 0.282 26 T C 0.193 174.902 174.700 0.015 0.000 0.980 26 T CA 0.252 62.375 62.100 0.039 0.000 1.012 26 T CB 1.663 70.579 68.868 0.079 0.000 0.936 26 T HN 0.182 nan 8.240 nan 0.000 0.457 27 T N 4.561 119.116 114.554 0.001 0.000 2.806 27 T HA 0.568 4.925 4.350 0.012 0.000 0.290 27 T C -0.445 174.244 174.700 -0.019 0.000 0.966 27 T CA -0.497 61.592 62.100 -0.018 0.000 1.060 27 T CB 0.300 69.155 68.868 -0.021 0.000 0.927 27 T HN 0.183 nan 8.240 nan 0.000 0.485 28 L N 3.583 124.784 121.223 -0.036 0.000 2.354 28 L HA 0.480 4.828 4.340 0.012 0.000 0.264 28 L C -0.013 176.825 176.870 -0.053 0.000 1.008 28 L CA -0.820 53.997 54.840 -0.039 0.000 0.819 28 L CB 1.678 43.711 42.059 -0.043 0.000 1.339 28 L HN 0.435 nan 8.230 nan 0.000 0.420 29 N N 2.855 121.521 118.700 -0.057 0.000 2.439 29 N HA 0.515 5.262 4.740 0.012 0.000 0.249 29 N C -1.047 174.428 175.510 -0.059 0.000 1.003 29 N CA -0.123 52.891 53.050 -0.059 0.000 0.942 29 N CB 0.863 39.313 38.487 -0.062 0.000 1.115 29 N HN 0.407 nan 8.380 nan 0.000 0.505 30 L N 1.283 122.488 121.223 -0.031 0.000 2.334 30 L HA 0.447 4.794 4.340 0.012 0.000 0.270 30 L C 0.543 177.457 176.870 0.074 0.000 1.018 30 L CA -1.053 53.779 54.840 -0.013 0.000 0.811 30 L CB 1.278 43.331 42.059 -0.010 0.000 1.271 30 L HN 0.337 nan 8.230 nan 0.000 0.443 31 N N 1.358 120.096 118.700 0.063 0.000 2.439 31 N HA 0.241 4.988 4.740 0.012 0.000 0.249 31 N C -1.070 174.587 175.510 0.244 0.000 1.003 31 N CA -0.304 52.829 53.050 0.139 0.000 0.942 31 N CB 0.375 38.915 38.487 0.088 0.000 1.115 31 N HN 0.176 nan 8.380 nan 0.000 0.505 32 F N 1.655 121.559 119.950 -0.076 0.000 2.456 32 F HA 0.198 4.733 4.527 0.013 0.000 0.358 32 F C 0.789 176.565 175.800 -0.041 0.000 1.095 32 F CA -0.621 57.269 58.000 -0.183 0.000 1.216 32 F CB 0.597 39.295 39.000 -0.503 0.000 1.125 32 F HN 0.386 nan 8.300 nan 0.000 0.549 33 D N 1.577 122.030 120.400 0.088 0.000 2.473 33 D HA 0.139 4.786 4.640 0.012 0.000 0.253 33 D C 0.717 177.112 176.300 0.157 0.000 1.233 33 D CA -0.381 53.714 54.000 0.158 0.000 0.908 33 D CB 1.053 41.963 40.800 0.183 0.000 1.170 33 D HN 0.523 nan 8.370 nan 0.000 0.558 34 T N 0.017 114.680 114.554 0.182 0.000 3.163 34 T HA 0.091 4.448 4.350 0.012 0.000 0.260 34 T C 1.584 176.570 174.700 0.476 0.000 1.156 34 T CA 0.536 62.783 62.100 0.244 0.000 1.072 34 T CB 0.070 69.001 68.868 0.106 0.000 0.937 34 T HN 0.329 nan 8.240 nan 0.000 0.528 35 G N 0.856 109.918 108.800 0.437 0.000 3.042 35 G HA2 0.392 4.359 3.960 0.012 0.000 0.212 35 G HA3 0.392 4.359 3.960 0.012 0.000 0.212 35 G C 0.369 175.620 174.900 0.585 0.000 1.166 35 G CA 0.153 45.578 45.100 0.541 0.000 0.767 35 G HN 0.784 nan 8.290 nan 0.000 0.546 36 S N -2.337 113.631 115.700 0.446 0.000 2.607 36 S HA 0.674 5.151 4.470 0.012 0.000 0.273 36 S C -0.109 174.649 174.600 0.263 0.000 1.148 36 S CA -0.021 58.408 58.200 0.382 0.000 0.833 36 S CB 1.790 65.275 63.200 0.475 0.000 1.130 36 S HN 0.572 nan 8.310 nan 0.000 0.470 37 A N 0.226 123.164 122.820 0.197 0.000 2.564 37 A HA 0.538 4.866 4.320 0.012 0.000 0.279 37 A C -0.638 177.002 177.584 0.093 0.000 1.232 37 A CA -0.260 51.857 52.037 0.133 0.000 0.950 37 A CB -0.461 18.608 19.000 0.115 0.000 1.138 37 A HN 0.709 nan 8.150 nan 0.000 0.526 38 D N -0.261 120.211 120.400 0.119 0.000 2.185 38 D HA 0.450 5.097 4.640 0.012 0.000 0.247 38 D C -0.764 175.544 176.300 0.014 0.000 1.027 38 D CA 0.025 54.062 54.000 0.062 0.000 0.861 38 D CB 1.889 42.750 40.800 0.101 0.000 1.202 38 D HN 0.195 nan 8.370 nan 0.000 0.453 39 L N 4.532 125.696 121.223 -0.100 0.000 2.277 39 L HA 0.492 4.839 4.340 0.012 0.000 0.284 39 L C -1.249 175.495 176.870 -0.209 0.000 1.028 39 L CA -0.594 54.138 54.840 -0.181 0.000 0.835 39 L CB 0.209 42.152 42.059 -0.194 0.000 1.215 39 L HN 0.492 nan 8.230 nan 0.000 0.425 40 W N 5.958 127.054 121.300 -0.340 0.000 2.950 40 W HA 0.730 5.398 4.660 0.012 0.000 0.340 40 W C -1.839 174.568 176.519 -0.187 0.000 1.139 40 W CA -0.990 56.089 57.345 -0.443 0.000 1.188 40 W CB 1.110 30.091 29.460 -0.797 0.000 1.426 40 W HN 0.294 nan 8.180 nan 0.000 0.531 41 V N -0.527 119.486 119.914 0.165 0.000 3.049 41 V HA 0.578 4.705 4.120 0.012 0.000 0.309 41 V C -0.839 175.501 176.094 0.411 0.000 1.148 41 V CA -1.233 61.126 62.300 0.098 0.000 0.990 41 V CB 1.832 33.658 31.823 0.005 0.000 1.039 41 V HN 0.488 nan 8.190 nan 0.000 0.430 42 F N 2.679 122.699 119.950 0.117 0.000 2.553 42 F HA 0.593 5.128 4.527 0.013 0.000 0.356 42 F C 1.169 177.076 175.800 0.178 0.000 1.142 42 F CA 1.371 59.466 58.000 0.158 0.000 1.322 42 F CB 1.147 40.133 39.000 -0.024 0.000 1.126 42 F HN 1.028 nan 8.300 nan 0.000 0.599 43 S N -0.746 115.124 115.700 0.284 0.000 2.685 43 S HA 0.363 4.840 4.470 0.012 0.000 0.282 43 S C 0.445 175.122 174.600 0.128 0.000 1.159 43 S CA -0.129 58.201 58.200 0.217 0.000 0.833 43 S CB 1.224 64.556 63.200 0.220 0.000 1.151 43 S HN 0.623 nan 8.310 nan 0.000 0.485 44 T N -1.526 113.056 114.554 0.047 0.000 3.113 44 T HA 0.097 4.454 4.350 0.012 0.000 0.263 44 T C 0.910 175.630 174.700 0.033 0.000 1.143 44 T CA 1.048 63.163 62.100 0.026 0.000 1.090 44 T CB -0.661 68.188 68.868 -0.032 0.000 0.922 44 T HN 0.716 nan 8.240 nan 0.000 0.521 45 E N 0.570 120.800 120.200 0.050 0.000 2.427 45 E HA 0.185 4.543 4.350 0.012 0.000 0.196 45 E C 0.377 177.003 176.600 0.043 0.000 1.028 45 E CA -0.026 56.408 56.400 0.056 0.000 0.864 45 E CB -0.088 29.669 29.700 0.094 0.000 0.813 45 E HN 0.557 nan 8.360 nan 0.000 0.514 46 L N 1.806 123.057 121.223 0.046 0.000 2.453 46 L HA 0.192 4.539 4.340 0.012 0.000 0.261 46 L C -2.079 174.815 176.870 0.041 0.000 1.179 46 L CA -2.147 52.709 54.840 0.027 0.000 0.813 46 L CB -0.062 42.013 42.059 0.027 0.000 1.110 46 L HN -0.233 nan 8.230 nan 0.000 0.466 47 P HA -0.002 nan 4.420 nan 0.000 0.269 47 P C -0.041 177.297 177.300 0.063 0.000 1.209 47 P CA -0.014 63.111 63.100 0.042 0.000 0.776 47 P CB 0.779 32.502 31.700 0.037 0.000 0.876 48 A N 2.625 125.480 122.820 0.059 0.000 1.908 48 A HA -0.217 4.111 4.320 0.012 0.000 0.218 48 A C 2.149 179.786 177.584 0.088 0.000 1.181 48 A CA 2.437 54.516 52.037 0.070 0.000 0.627 48 A CB -1.785 17.246 19.000 0.053 0.000 0.818 48 A HN 0.624 nan 8.150 nan 0.000 0.445 49 S N -0.526 115.222 115.700 0.080 0.000 2.442 49 S HA -0.211 4.266 4.470 0.012 0.000 0.236 49 S C 1.708 176.386 174.600 0.132 0.000 1.007 49 S CA 1.376 59.631 58.200 0.091 0.000 0.965 49 S CB -0.473 62.771 63.200 0.073 0.000 0.773 49 S HN 0.720 nan 8.310 nan 0.000 0.504 50 Q N 0.445 120.331 119.800 0.143 0.000 2.432 50 Q HA 0.114 4.461 4.340 0.012 0.000 0.205 50 Q C 2.103 178.291 176.000 0.313 0.000 0.945 50 Q CA 0.573 56.501 55.803 0.207 0.000 0.924 50 Q CB -0.104 28.721 28.738 0.144 0.000 1.016 50 Q HN 0.727 nan 8.270 nan 0.000 0.503 51 Q N 0.192 120.145 119.800 0.254 0.000 2.269 51 Q HA 0.056 4.404 4.340 0.012 0.000 0.201 51 Q C 0.285 176.458 176.000 0.289 0.000 0.946 51 Q CA 0.061 56.040 55.803 0.293 0.000 0.877 51 Q CB 0.385 29.238 28.738 0.191 0.000 0.963 51 Q HN 0.106 nan 8.270 nan 0.000 0.472 52 S N 0.314 116.145 115.700 0.218 0.000 2.558 52 S HA 0.176 4.653 4.470 0.012 0.000 0.293 52 S C 1.056 175.730 174.600 0.124 0.000 1.292 52 S CA 0.696 58.983 58.200 0.145 0.000 1.063 52 S CB 0.517 63.782 63.200 0.109 0.000 0.831 52 S HN 0.651 nan 8.310 nan 0.000 0.499 53 G N 1.795 110.601 108.800 0.009 0.000 2.143 53 G HA2 -0.223 3.744 3.960 0.012 0.000 0.248 53 G HA3 -0.223 3.744 3.960 0.012 0.000 0.248 53 G C -0.252 174.425 174.900 -0.371 0.000 0.991 53 G CA 0.376 45.386 45.100 -0.151 0.000 0.689 53 G HN 0.844 nan 8.290 nan 0.000 0.522 54 H N -0.738 118.294 119.070 -0.064 0.000 2.928 54 H HA 0.679 5.243 4.556 0.013 0.000 0.371 54 H C -0.296 174.993 175.328 -0.065 0.000 1.186 54 H CA -0.170 55.792 56.048 -0.142 0.000 1.134 54 H CB 1.771 31.369 29.762 -0.274 0.000 1.824 54 H HN 0.157 nan 8.280 nan 0.000 0.554 55 S N 1.347 117.082 115.700 0.057 0.000 2.525 55 S HA 0.457 4.934 4.470 0.012 0.000 0.278 55 S C -0.510 174.154 174.600 0.106 0.000 1.234 55 S CA -0.738 57.496 58.200 0.055 0.000 1.058 55 S CB 0.672 63.882 63.200 0.018 0.000 0.983 55 S HN 0.468 nan 8.310 nan 0.000 0.495 56 V N 1.573 121.563 119.914 0.127 0.000 2.876 56 V HA 0.635 4.762 4.120 0.012 0.000 0.312 56 V C -1.079 175.123 176.094 0.181 0.000 1.085 56 V CA -1.133 61.276 62.300 0.182 0.000 0.945 56 V CB 1.268 33.204 31.823 0.188 0.000 1.017 56 V HN 0.768 nan 8.190 nan 0.000 0.428 57 Y N 3.767 124.099 120.300 0.054 0.000 2.319 57 Y HA 0.548 5.106 4.550 0.012 0.000 0.328 57 Y C 0.185 176.068 175.900 -0.028 0.000 1.133 57 Y CA -0.449 57.652 58.100 0.002 0.000 1.265 57 Y CB 1.130 39.588 38.460 -0.002 0.000 1.218 57 Y HN 0.943 nan 8.280 nan 0.000 0.508 58 N N 8.420 126.805 118.700 -0.524 0.000 2.621 58 N HA 0.314 5.061 4.740 0.012 0.000 0.237 58 N C -2.292 172.647 175.510 -0.953 0.000 0.997 58 N CA -2.546 50.183 53.050 -0.535 0.000 0.918 58 N CB 1.423 39.752 38.487 -0.263 0.000 1.122 58 N HN 0.381 nan 8.380 nan 0.000 0.510 59 P HA -0.047 nan 4.420 nan 0.000 0.220 59 P C 0.954 177.836 177.300 -0.697 0.000 1.148 59 P CA 0.871 63.182 63.100 -1.314 0.000 0.803 59 P CB 0.401 30.960 31.700 -1.902 0.000 0.782 60 S N 0.156 115.590 115.700 -0.442 0.000 2.399 60 S HA -0.077 4.400 4.470 0.012 0.000 0.231 60 S C 2.116 176.630 174.600 -0.144 0.000 1.022 60 S CA 1.244 59.325 58.200 -0.199 0.000 0.983 60 S CB -0.821 62.304 63.200 -0.126 0.000 0.803 60 S HN 0.210 nan 8.310 nan 0.000 0.480 61 A N 1.144 123.855 122.820 -0.181 0.000 1.930 61 A HA -0.045 4.282 4.320 0.012 0.000 0.217 61 A C 2.195 179.743 177.584 -0.061 0.000 1.175 61 A CA 1.944 53.918 52.037 -0.105 0.000 0.627 61 A CB -0.457 18.482 19.000 -0.102 0.000 0.815 61 A HN 0.614 nan 8.150 nan 0.000 0.443 62 T N -5.393 109.120 114.554 -0.069 0.000 3.073 62 T HA 0.376 4.733 4.350 0.012 0.000 0.264 62 T C 0.836 175.573 174.700 0.061 0.000 0.893 62 T CA 0.553 62.660 62.100 0.012 0.000 0.863 62 T CB -0.358 68.541 68.868 0.052 0.000 1.247 62 T HN 0.578 nan 8.240 nan 0.000 0.546 63 G N 1.256 110.078 108.800 0.037 0.000 2.448 63 G HA2 0.573 4.540 3.960 0.012 0.000 0.285 63 G HA3 0.573 4.540 3.960 0.012 0.000 0.285 63 G C -0.977 174.077 174.900 0.256 0.000 1.176 63 G CA -0.815 44.393 45.100 0.179 0.000 0.852 63 G HN 0.356 nan 8.290 nan 0.000 0.530 64 K N 1.037 121.609 120.400 0.287 0.000 2.263 64 K HA 0.170 4.498 4.320 0.012 0.000 0.272 64 K C -0.035 176.703 176.600 0.230 0.000 1.033 64 K CA -0.322 56.094 56.287 0.214 0.000 0.884 64 K CB 2.050 34.613 32.500 0.105 0.000 1.107 64 K HN 0.659 nan 8.250 nan 0.000 0.460 65 E N 4.025 124.331 120.200 0.175 0.000 2.384 65 E HA 0.017 4.374 4.350 0.012 0.000 0.266 65 E C -0.769 175.697 176.600 -0.224 0.000 1.012 65 E CA -0.290 55.962 56.400 -0.247 0.000 0.901 65 E CB 0.567 30.152 29.700 -0.190 0.000 0.967 65 E HN 0.428 nan 8.360 nan 0.000 0.435 66 L N 5.136 126.162 121.223 -0.328 0.000 2.302 66 L HA 0.154 4.501 4.340 0.012 0.000 0.285 66 L C 0.220 177.022 176.870 -0.113 0.000 1.090 66 L CA -0.647 54.017 54.840 -0.293 0.000 0.866 66 L CB 0.577 42.298 42.059 -0.563 0.000 1.244 66 L HN 0.554 nan 8.230 nan 0.000 0.435 67 S N 1.282 116.962 115.700 -0.034 0.000 2.549 67 S HA 0.319 4.796 4.470 0.012 0.000 0.286 67 S C 1.284 175.984 174.600 0.166 0.000 1.314 67 S CA 0.125 58.347 58.200 0.036 0.000 1.062 67 S CB 1.242 64.457 63.200 0.024 0.000 0.865 67 S HN 0.977 nan 8.310 nan 0.000 0.498 68 G N 1.084 109.948 108.800 0.106 0.000 2.179 68 G HA2 -0.255 3.712 3.960 0.012 0.000 0.260 68 G HA3 -0.255 3.712 3.960 0.012 0.000 0.260 68 G C -0.203 174.728 174.900 0.051 0.000 0.977 68 G CA 0.339 45.481 45.100 0.069 0.000 0.641 68 G HN 0.762 nan 8.290 nan 0.000 0.533 69 Y N 1.612 121.889 120.300 -0.039 0.000 2.320 69 Y HA 0.602 5.159 4.550 0.012 0.000 0.324 69 Y C 1.102 177.007 175.900 0.010 0.000 1.190 69 Y CA 0.209 58.302 58.100 -0.011 0.000 1.215 69 Y CB 1.827 40.281 38.460 -0.010 0.000 1.221 69 Y HN 0.431 nan 8.280 nan 0.000 0.486 70 T N -0.234 114.406 114.554 0.142 0.000 2.816 70 T HA 0.680 5.037 4.350 0.012 0.000 0.299 70 T C -1.481 173.334 174.700 0.191 0.000 1.230 70 T CA -0.994 61.167 62.100 0.102 0.000 1.007 70 T CB 1.979 70.819 68.868 -0.045 0.000 1.289 70 T HN 0.778 nan 8.240 nan 0.000 0.508 71 W N -0.337 120.956 121.300 -0.013 0.000 3.118 71 W HA 0.793 5.460 4.660 0.012 0.000 0.328 71 W C -1.782 174.692 176.519 -0.075 0.000 1.239 71 W CA -1.189 56.139 57.345 -0.027 0.000 1.176 71 W CB 1.009 30.469 29.460 0.000 0.000 1.433 71 W HN 1.012 nan 8.180 nan 0.000 0.562 72 S N 2.529 118.217 115.700 -0.020 0.000 2.592 72 S HA 0.648 5.126 4.470 0.012 0.000 0.275 72 S C -1.841 172.743 174.600 -0.026 0.000 1.169 72 S CA -0.538 57.533 58.200 -0.216 0.000 0.958 72 S CB 1.124 64.200 63.200 -0.206 0.000 1.095 72 S HN 0.605 nan 8.310 nan 0.000 0.471 73 I N 2.975 123.509 120.570 -0.061 0.000 2.769 73 I HA 0.710 4.887 4.170 0.012 0.000 0.298 73 I C -1.218 174.780 176.117 -0.199 0.000 1.128 73 I CA -0.235 61.001 61.300 -0.107 0.000 1.031 73 I CB 2.264 40.208 38.000 -0.093 0.000 1.235 73 I HN 0.615 nan 8.210 nan 0.000 0.423 74 S N 4.969 120.529 115.700 -0.234 0.000 2.557 74 S HA 0.585 5.062 4.470 0.012 0.000 0.291 74 S C -1.253 173.251 174.600 -0.159 0.000 1.116 74 S CA -0.371 57.758 58.200 -0.118 0.000 0.992 74 S CB 1.248 64.435 63.200 -0.020 0.000 1.028 74 S HN 0.434 nan 8.310 nan 0.000 0.484 75 Y N 0.527 120.945 120.300 0.196 0.000 2.458 75 Y HA 0.480 5.038 4.550 0.013 0.000 0.322 75 Y C 1.807 177.796 175.900 0.148 0.000 1.259 75 Y CA -0.394 57.831 58.100 0.209 0.000 1.302 75 Y CB 0.383 39.002 38.460 0.264 0.000 1.314 75 Y HN 0.765 nan 8.280 nan 0.000 0.509 76 G N 0.095 109.092 108.800 0.327 0.000 2.475 76 G HA2 -0.286 3.681 3.960 0.012 0.000 0.220 76 G HA3 -0.286 3.681 3.960 0.012 0.000 0.220 76 G C 1.019 175.998 174.900 0.131 0.000 1.125 76 G CA 1.287 46.501 45.100 0.189 0.000 0.755 76 G HN 0.806 nan 8.290 nan 0.000 0.565 77 D N -0.298 120.188 120.400 0.144 0.000 2.349 77 D HA 0.174 4.821 4.640 0.012 0.000 0.224 77 D C 1.727 178.068 176.300 0.069 0.000 1.029 77 D CA 0.935 54.980 54.000 0.075 0.000 0.879 77 D CB -0.455 40.370 40.800 0.041 0.000 0.906 77 D HN 0.554 nan 8.370 nan 0.000 0.528 78 G N 0.458 109.323 108.800 0.109 0.000 2.195 78 G HA2 -0.301 3.667 3.960 0.012 0.000 0.246 78 G HA3 -0.301 3.667 3.960 0.012 0.000 0.246 78 G C 0.440 175.401 174.900 0.101 0.000 0.984 78 G CA 0.444 45.595 45.100 0.085 0.000 0.633 78 G HN 0.787 nan 8.290 nan 0.000 0.525 79 S N -0.013 115.767 115.700 0.132 0.000 2.600 79 S HA 0.770 5.248 4.470 0.012 0.000 0.265 79 S C 0.283 175.089 174.600 0.344 0.000 1.325 79 S CA 0.849 59.132 58.200 0.138 0.000 1.002 79 S CB 1.937 65.066 63.200 -0.118 0.000 0.921 79 S HN 2.075 nan 8.310 nan 0.000 0.554 80 S N -0.401 115.525 115.700 0.377 0.000 2.625 80 S HA 0.888 5.366 4.470 0.012 0.000 0.271 80 S C -0.930 173.765 174.600 0.159 0.000 1.161 80 S CA -0.564 57.795 58.200 0.266 0.000 0.820 80 S CB 1.096 64.334 63.200 0.064 0.000 1.137 80 S HN 1.997 nan 8.310 nan 0.000 0.470 81 A N 0.542 123.275 122.820 -0.145 0.000 2.612 81 A HA 0.958 5.286 4.320 0.012 0.000 0.293 81 A C -0.553 176.579 177.584 -0.754 0.000 1.075 81 A CA -0.214 51.528 52.037 -0.492 0.000 0.680 81 A CB 1.147 19.511 19.000 -1.061 0.000 1.279 81 A HN 2.312 nan 8.150 nan 0.000 0.411 82 S N -0.501 114.551 115.700 -1.080 0.000 2.588 82 S HA 0.976 5.453 4.470 0.012 0.000 0.269 82 S C -0.143 173.542 174.600 -1.525 0.000 1.157 82 S CA 0.064 57.303 58.200 -1.603 0.000 0.824 82 S CB 1.198 63.912 63.200 -0.810 0.000 1.126 82 S HN 2.679 nan 8.310 nan 0.000 0.464 83 G N 0.861 108.634 108.800 -1.711 0.000 2.364 83 G HA2 0.461 4.429 3.960 0.012 0.000 0.286 83 G HA3 0.461 4.429 3.960 0.012 0.000 0.286 83 G C -1.757 173.006 174.900 -0.229 0.000 1.241 83 G CA -0.358 44.390 45.100 -0.586 0.000 0.887 83 G HN 1.159 nan 8.290 nan 0.000 0.484 84 N N -2.084 116.795 118.700 0.299 0.000 2.741 84 N HA 0.743 5.490 4.740 0.012 0.000 0.310 84 N C -1.223 174.542 175.510 0.425 0.000 1.295 84 N CA -0.866 52.360 53.050 0.292 0.000 0.893 84 N CB 2.625 41.173 38.487 0.102 0.000 1.247 84 N HN 0.438 nan 8.380 nan 0.000 0.596 85 V N 0.273 120.234 119.914 0.079 0.000 2.709 85 V HA 0.560 4.687 4.120 0.012 0.000 0.308 85 V C -1.411 174.488 176.094 -0.326 0.000 1.062 85 V CA -0.623 61.703 62.300 0.043 0.000 0.901 85 V CB 1.069 32.942 31.823 0.083 0.000 1.003 85 V HN 0.582 nan 8.190 nan 0.000 0.425 86 F N 0.840 120.851 119.950 0.101 0.000 2.599 86 F HA 0.699 5.234 4.527 0.012 0.000 0.311 86 F C 0.444 176.270 175.800 0.044 0.000 1.076 86 F CA -0.685 57.370 58.000 0.091 0.000 0.937 86 F CB 2.422 41.538 39.000 0.193 0.000 1.282 86 F HN 0.539 nan 8.300 nan 0.000 0.460 87 T N -1.346 113.331 114.554 0.205 0.000 2.902 87 T HA 0.735 5.092 4.350 0.012 0.000 0.283 87 T C -1.176 173.611 174.700 0.145 0.000 1.009 87 T CA -0.426 61.741 62.100 0.111 0.000 1.051 87 T CB 2.207 71.101 68.868 0.044 0.000 0.999 87 T HN 0.585 nan 8.240 nan 0.000 0.474 88 D N -0.168 120.283 120.400 0.087 0.000 2.738 88 D HA 0.314 4.961 4.640 0.012 0.000 0.308 88 D C -1.101 175.219 176.300 0.033 0.000 1.311 88 D CA -0.523 53.530 54.000 0.088 0.000 0.799 88 D CB 2.040 42.912 40.800 0.120 0.000 1.332 88 D HN 0.539 nan 8.370 nan 0.000 0.441 89 S N -0.076 115.641 115.700 0.028 0.000 2.545 89 S HA 0.581 5.058 4.470 0.012 0.000 0.275 89 S C -0.390 174.166 174.600 -0.073 0.000 1.299 89 S CA -0.463 57.714 58.200 -0.038 0.000 1.048 89 S CB 0.983 64.170 63.200 -0.022 0.000 0.938 89 S HN 0.242 nan 8.310 nan 0.000 0.496 90 V N 3.756 123.616 119.914 -0.089 0.000 2.525 90 V HA 0.421 4.548 4.120 0.012 0.000 0.299 90 V C -0.250 175.815 176.094 -0.048 0.000 1.034 90 V CA -0.646 61.604 62.300 -0.084 0.000 0.863 90 V CB 2.051 33.841 31.823 -0.055 0.000 0.999 90 V HN 0.877 nan 8.190 nan 0.000 0.423 91 T N 4.401 118.889 114.554 -0.110 0.000 2.797 91 T HA 0.694 5.051 4.350 0.012 0.000 0.279 91 T C -0.572 174.016 174.700 -0.187 0.000 0.991 91 T CA -0.466 61.580 62.100 -0.090 0.000 0.979 91 T CB 1.741 70.570 68.868 -0.065 0.000 0.943 91 T HN 0.347 nan 8.240 nan 0.000 0.444 92 V N 2.221 122.007 119.914 -0.214 0.000 2.482 92 V HA 0.630 4.758 4.120 0.012 0.000 0.295 92 V C 0.878 176.916 176.094 -0.092 0.000 1.026 92 V CA -0.538 61.594 62.300 -0.279 0.000 0.856 92 V CB 1.312 32.674 31.823 -0.769 0.000 1.001 92 V HN 1.194 nan 8.190 nan 0.000 0.424 93 G N 3.491 112.291 108.800 0.000 0.000 2.305 93 G HA2 0.050 4.017 3.960 0.012 0.000 0.287 93 G HA3 0.050 4.017 3.960 0.012 0.000 0.287 93 G C 1.228 176.177 174.900 0.083 0.000 1.036 93 G CA 0.937 46.090 45.100 0.089 0.000 0.887 93 G HN 2.401 nan 8.290 nan 0.000 0.505 94 G N -3.270 105.554 108.800 0.040 0.000 2.179 94 G HA2 -0.064 3.903 3.960 0.012 0.000 0.260 94 G HA3 -0.064 3.903 3.960 0.012 0.000 0.260 94 G C 0.413 175.341 174.900 0.046 0.000 0.977 94 G CA 0.577 45.702 45.100 0.041 0.000 0.641 94 G HN 1.668 nan 8.290 nan 0.000 0.533 95 V N 1.741 121.690 119.914 0.059 0.000 2.383 95 V HA 0.605 4.732 4.120 0.012 0.000 0.275 95 V C 0.463 176.600 176.094 0.072 0.000 1.036 95 V CA 0.070 62.411 62.300 0.068 0.000 0.889 95 V CB 1.599 33.478 31.823 0.093 0.000 0.985 95 V HN 0.262 nan 8.190 nan 0.000 0.459 96 T N 4.658 119.204 114.554 -0.012 0.000 2.771 96 T HA 0.625 4.982 4.350 0.012 0.000 0.281 96 T C 0.105 174.671 174.700 -0.222 0.000 0.982 96 T CA -0.252 61.776 62.100 -0.119 0.000 0.978 96 T CB 1.429 70.150 68.868 -0.245 0.000 0.930 96 T HN 0.847 nan 8.240 nan 0.000 0.447 97 A N 4.072 126.787 122.820 -0.174 0.000 2.249 97 A HA 0.507 4.834 4.320 0.012 0.000 0.314 97 A C -0.109 177.330 177.584 -0.242 0.000 1.290 97 A CA -0.686 51.223 52.037 -0.214 0.000 0.893 97 A CB 0.137 19.024 19.000 -0.189 0.000 1.165 97 A HN 0.875 nan 8.150 nan 0.000 0.530 98 H N 1.205 120.253 119.070 -0.037 0.000 2.502 98 H HA 0.396 4.959 4.556 0.012 0.000 0.327 98 H C 1.313 176.625 175.328 -0.027 0.000 1.099 98 H CA 0.937 56.973 56.048 -0.020 0.000 1.323 98 H CB 1.512 31.262 29.762 -0.019 0.000 1.450 98 H HN 1.224 nan 8.280 nan 0.000 0.502 99 G N 2.905 111.760 108.800 0.092 0.000 2.153 99 G HA2 -0.291 3.676 3.960 0.012 0.000 0.252 99 G HA3 -0.291 3.676 3.960 0.012 0.000 0.252 99 G C 0.410 175.314 174.900 0.007 0.000 0.994 99 G CA 0.422 45.549 45.100 0.044 0.000 0.698 99 G HN 0.621 nan 8.290 nan 0.000 0.521 100 Q N 0.630 120.427 119.800 -0.005 0.000 2.337 100 Q HA 0.641 4.988 4.340 0.012 0.000 0.270 100 Q C 0.570 176.559 176.000 -0.018 0.000 1.002 100 Q CA 0.594 56.385 55.803 -0.019 0.000 0.888 100 Q CB 0.797 29.532 28.738 -0.004 0.000 1.222 100 Q HN 1.241 nan 8.270 nan 0.000 0.400 101 A N 4.160 126.964 122.820 -0.028 0.000 2.451 101 A HA 0.470 4.798 4.320 0.012 0.000 0.266 101 A C -0.789 176.762 177.584 -0.054 0.000 1.119 101 A CA -0.491 51.529 52.037 -0.027 0.000 0.786 101 A CB 0.332 19.313 19.000 -0.033 0.000 1.061 101 A HN 0.558 nan 8.150 nan 0.000 0.503 102 V N 4.397 124.293 119.914 -0.030 0.000 2.384 102 V HA 0.226 4.354 4.120 0.012 0.000 0.287 102 V C -0.054 176.023 176.094 -0.029 0.000 1.020 102 V CA -0.423 61.818 62.300 -0.098 0.000 0.850 102 V CB 1.369 33.067 31.823 -0.208 0.000 0.987 102 V HN 0.967 nan 8.190 nan 0.000 0.436 103 Q N 3.578 123.255 119.800 -0.207 0.000 2.377 103 Q HA 0.601 4.948 4.340 0.012 0.000 0.249 103 Q C 0.108 176.109 176.000 0.003 0.000 1.005 103 Q CA -0.264 55.285 55.803 -0.423 0.000 0.912 103 Q CB 1.490 29.365 28.738 -1.439 0.000 1.223 103 Q HN 0.866 nan 8.270 nan 0.000 0.459 104 A N 2.300 125.401 122.820 0.468 0.000 2.354 104 A HA 0.569 4.896 4.320 0.012 0.000 0.281 104 A C 0.152 178.148 177.584 0.687 0.000 1.174 104 A CA -0.445 51.936 52.037 0.573 0.000 0.828 104 A CB 0.383 19.743 19.000 0.599 0.000 1.099 104 A HN 0.775 nan 8.150 nan 0.000 0.516 105 A N 2.389 125.558 122.820 0.581 0.000 2.477 105 A HA 0.389 4.716 4.320 0.012 0.000 0.246 105 A C 0.736 178.391 177.584 0.120 0.000 1.078 105 A CA 0.015 52.273 52.037 0.370 0.000 0.770 105 A CB 0.180 19.283 19.000 0.172 0.000 1.011 105 A HN 0.943 nan 8.150 nan 0.000 0.494 106 Q N 0.136 119.908 119.800 -0.047 0.000 2.391 106 Q HA 0.108 4.455 4.340 0.012 0.000 0.243 106 Q C -0.227 175.694 176.000 -0.131 0.000 0.874 106 Q CA 0.602 56.363 55.803 -0.071 0.000 0.950 106 Q CB 0.551 29.240 28.738 -0.082 0.000 1.103 106 Q HN 0.880 nan 8.270 nan 0.000 0.544 107 Q N 0.676 120.342 119.800 -0.222 0.000 2.340 107 Q HA 0.575 4.923 4.340 0.012 0.000 0.276 107 Q C -1.276 174.571 176.000 -0.255 0.000 1.048 107 Q CA -0.514 55.169 55.803 -0.200 0.000 0.832 107 Q CB 3.007 31.627 28.738 -0.196 0.000 1.373 107 Q HN 0.149 nan 8.270 nan 0.000 0.409 108 I N -1.820 118.655 120.570 -0.157 0.000 2.722 108 I HA 0.615 4.792 4.170 0.012 0.000 0.295 108 I C -0.034 176.128 176.117 0.076 0.000 1.161 108 I CA -0.926 60.327 61.300 -0.080 0.000 1.032 108 I CB 2.156 40.088 38.000 -0.113 0.000 1.244 108 I HN 0.629 nan 8.210 nan 0.000 0.421 109 S N 3.623 119.443 115.700 0.201 0.000 2.634 109 S HA 0.539 5.016 4.470 0.012 0.000 0.261 109 S C 1.361 176.051 174.600 0.150 0.000 1.271 109 S CA -0.041 58.246 58.200 0.145 0.000 0.985 109 S CB 1.485 64.762 63.200 0.128 0.000 0.968 109 S HN 1.035 nan 8.310 nan 0.000 0.568 110 A N 0.493 123.363 122.820 0.082 0.000 1.940 110 A HA -0.146 4.181 4.320 0.012 0.000 0.219 110 A C 2.234 179.857 177.584 0.065 0.000 1.176 110 A CA 1.929 54.012 52.037 0.077 0.000 0.631 110 A CB -1.262 17.766 19.000 0.046 0.000 0.814 110 A HN 0.841 nan 8.150 nan 0.000 0.446 111 Q N -0.939 118.844 119.800 -0.028 0.000 2.096 111 Q HA -0.140 4.208 4.340 0.012 0.000 0.204 111 Q C 1.654 177.618 176.000 -0.059 0.000 0.982 111 Q CA 1.900 57.627 55.803 -0.126 0.000 0.850 111 Q CB -0.534 28.009 28.738 -0.324 0.000 0.901 111 Q HN 0.723 nan 8.270 nan 0.000 0.422 112 F N 0.659 120.746 119.950 0.228 0.000 2.206 112 F HA -0.087 4.448 4.527 0.012 0.000 0.298 112 F C 2.070 178.106 175.800 0.393 0.000 1.090 112 F CA 0.996 59.208 58.000 0.353 0.000 1.323 112 F CB -0.495 38.749 39.000 0.407 0.000 1.028 112 F HN 0.099 nan 8.300 nan 0.000 0.492 113 Q N -0.180 119.878 119.800 0.431 0.000 2.364 113 Q HA -0.193 4.154 4.340 0.012 0.000 0.209 113 Q C 1.778 177.964 176.000 0.309 0.000 0.977 113 Q CA 1.097 57.115 55.803 0.360 0.000 0.885 113 Q CB -0.288 28.585 28.738 0.224 0.000 0.941 113 Q HN 0.599 nan 8.270 nan 0.000 0.464 114 Q N 0.024 119.974 119.800 0.250 0.000 2.349 114 Q HA -0.009 4.338 4.340 0.012 0.000 0.209 114 Q C 0.128 176.232 176.000 0.173 0.000 0.920 114 Q CA 0.035 55.942 55.803 0.173 0.000 0.901 114 Q CB 0.490 29.290 28.738 0.103 0.000 1.021 114 Q HN 0.147 nan 8.270 nan 0.000 0.519 115 D N 1.233 121.770 120.400 0.229 0.000 2.352 115 D HA -0.011 4.636 4.640 0.012 0.000 0.245 115 D C 0.561 176.980 176.300 0.198 0.000 1.224 115 D CA 0.210 54.325 54.000 0.192 0.000 0.879 115 D CB 1.131 42.064 40.800 0.223 0.000 1.057 115 D HN 0.140 nan 8.370 nan 0.000 0.491 116 T N 0.423 114.991 114.554 0.024 0.000 3.107 116 T HA 0.048 4.406 4.350 0.012 0.000 0.249 116 T C 1.160 175.736 174.700 -0.207 0.000 1.096 116 T CA -0.239 61.721 62.100 -0.233 0.000 1.012 116 T CB 0.016 68.711 68.868 -0.289 0.000 0.977 116 T HN 0.163 nan 8.240 nan 0.000 0.527 117 N N 2.676 121.340 118.700 -0.060 0.000 2.396 117 N HA 0.025 4.772 4.740 0.012 0.000 0.180 117 N C 0.387 175.869 175.510 -0.046 0.000 1.028 117 N CA 0.672 53.689 53.050 -0.055 0.000 0.893 117 N CB -0.092 38.384 38.487 -0.020 0.000 0.967 117 N HN 0.815 nan 8.380 nan 0.000 0.440 118 N N -1.054 117.644 118.700 -0.003 0.000 2.405 118 N HA 0.232 4.979 4.740 0.012 0.000 0.285 118 N C -1.020 174.449 175.510 -0.068 0.000 1.262 118 N CA -0.615 52.422 53.050 -0.023 0.000 0.773 118 N CB 1.132 39.623 38.487 0.005 0.000 1.490 118 N HN -0.317 nan 8.380 nan 0.000 0.486 119 D N -1.065 119.255 120.400 -0.134 0.000 2.462 119 D HA 0.358 5.005 4.640 0.012 0.000 0.221 119 D C 0.196 176.403 176.300 -0.154 0.000 1.173 119 D CA 0.257 54.112 54.000 -0.242 0.000 0.831 119 D CB 0.485 41.223 40.800 -0.103 0.000 1.001 119 D HN 0.805 nan 8.370 nan 0.000 0.499 120 G N 0.065 108.664 108.800 -0.335 0.000 2.362 120 G HA2 0.263 4.230 3.960 0.012 0.000 0.288 120 G HA3 0.263 4.230 3.960 0.012 0.000 0.288 120 G C -2.167 172.285 174.900 -0.747 0.000 1.305 120 G CA -0.971 43.566 45.100 -0.939 0.000 0.910 120 G HN 0.014 nan 8.290 nan 0.000 0.518 121 L N -0.333 120.295 121.223 -0.991 0.000 2.388 121 L HA 0.791 5.138 4.340 0.012 0.000 0.264 121 L C -0.347 176.300 176.870 -0.372 0.000 0.998 121 L CA -0.633 53.934 54.840 -0.455 0.000 0.817 121 L CB 2.059 43.975 42.059 -0.239 0.000 1.338 121 L HN 0.718 nan 8.230 nan 0.000 0.414 122 L N 1.812 122.866 121.223 -0.282 0.000 2.294 122 L HA 0.764 5.111 4.340 0.012 0.000 0.283 122 L C 0.292 176.972 176.870 -0.317 0.000 1.015 122 L CA -0.303 54.291 54.840 -0.410 0.000 0.831 122 L CB 1.086 42.676 42.059 -0.781 0.000 1.217 122 L HN 0.709 nan 8.230 nan 0.000 0.420 123 G N 4.691 113.399 108.800 -0.152 0.000 2.403 123 G HA2 0.407 4.375 3.960 0.012 0.000 0.259 123 G HA3 0.407 4.375 3.960 0.012 0.000 0.259 123 G C 0.071 174.926 174.900 -0.075 0.000 1.244 123 G CA -0.398 44.687 45.100 -0.026 0.000 0.849 123 G HN 0.741 nan 8.290 nan 0.000 0.532 124 L N 1.576 122.786 121.223 -0.022 0.000 3.229 124 L HA 0.313 4.661 4.340 0.012 0.000 0.286 124 L C 1.494 178.515 176.870 0.251 0.000 1.239 124 L CA -0.324 54.489 54.840 -0.045 0.000 1.035 124 L CB 0.196 42.010 42.059 -0.410 0.000 1.408 124 L HN 0.622 nan 8.230 nan 0.000 0.593 125 A N -0.120 122.878 122.820 0.298 0.000 2.251 125 A HA 0.498 4.825 4.320 0.012 0.000 0.278 125 A C -0.300 177.362 177.584 0.130 0.000 1.206 125 A CA -0.196 52.062 52.037 0.369 0.000 0.822 125 A CB 0.059 19.287 19.000 0.379 0.000 1.187 125 A HN 0.070 nan 8.150 nan 0.000 0.504 126 F N -0.052 119.938 119.950 0.066 0.000 2.506 126 F HA 0.160 4.694 4.527 0.012 0.000 0.351 126 F C 1.838 177.656 175.800 0.030 0.000 1.136 126 F CA 0.792 58.798 58.000 0.010 0.000 1.298 126 F CB 0.598 39.514 39.000 -0.139 0.000 1.145 126 F HN 0.468 nan 8.300 nan 0.000 0.593 127 S N 0.325 116.145 115.700 0.200 0.000 2.442 127 S HA -0.186 4.291 4.470 0.012 0.000 0.236 127 S C 2.193 176.846 174.600 0.088 0.000 1.007 127 S CA 1.139 59.411 58.200 0.120 0.000 0.965 127 S CB -0.477 62.779 63.200 0.094 0.000 0.773 127 S HN 0.778 nan 8.310 nan 0.000 0.504 128 S N 2.361 118.114 115.700 0.088 0.000 2.440 128 S HA -0.100 4.377 4.470 0.012 0.000 0.238 128 S C 1.483 176.086 174.600 0.004 0.000 1.010 128 S CA 1.080 59.296 58.200 0.027 0.000 0.972 128 S CB -0.877 62.316 63.200 -0.012 0.000 0.774 128 S HN 0.798 nan 8.310 nan 0.000 0.501 129 I N -1.024 119.550 120.570 0.007 0.000 3.904 129 I HA 0.317 4.494 4.170 0.012 0.000 0.333 129 I C 0.318 176.452 176.117 0.029 0.000 1.361 129 I CA -0.715 60.576 61.300 -0.015 0.000 1.116 129 I CB -0.362 37.582 38.000 -0.093 0.000 1.028 129 I HN 0.083 nan 8.210 nan 0.000 0.398 130 N N 2.830 121.559 118.700 0.049 0.000 2.492 130 N HA -0.059 4.688 4.740 0.012 0.000 0.262 130 N C 1.131 176.681 175.510 0.067 0.000 1.202 130 N CA 1.037 54.125 53.050 0.063 0.000 0.926 130 N CB 1.233 39.756 38.487 0.060 0.000 1.078 130 N HN 0.395 nan 8.380 nan 0.000 0.454 131 T N -0.081 114.528 114.554 0.092 0.000 3.129 131 T HA 0.067 4.424 4.350 0.012 0.000 0.251 131 T C 0.874 175.659 174.700 0.142 0.000 1.117 131 T CA -0.231 61.934 62.100 0.107 0.000 1.034 131 T CB -0.196 68.749 68.868 0.129 0.000 0.968 131 T HN 0.169 nan 8.240 nan 0.000 0.526 132 V N 2.755 122.762 119.914 0.155 0.000 2.673 132 V HA 0.196 4.324 4.120 0.012 0.000 0.303 132 V C 0.098 176.265 176.094 0.122 0.000 1.046 132 V CA 0.056 62.473 62.300 0.195 0.000 1.126 132 V CB 0.736 32.681 31.823 0.203 0.000 0.934 132 V HN 0.539 nan 8.190 nan 0.000 0.487 133 Q N 6.234 126.078 119.800 0.074 0.000 2.394 133 Q HA 0.379 4.727 4.340 0.012 0.000 0.273 133 Q C -2.005 173.813 176.000 -0.303 0.000 1.089 133 Q CA -1.878 53.883 55.803 -0.070 0.000 0.812 133 Q CB 2.260 30.956 28.738 -0.071 0.000 1.353 133 Q HN 0.405 nan 8.270 nan 0.000 0.438 134 P HA -0.033 nan 4.420 nan 0.000 0.241 134 P C -0.428 176.784 177.300 -0.147 0.000 1.191 134 P CA 0.719 63.643 63.100 -0.292 0.000 0.771 134 P CB 0.918 32.426 31.700 -0.320 0.000 0.929 135 Q N 0.200 119.958 119.800 -0.070 0.000 2.304 135 Q HA 0.326 4.673 4.340 0.012 0.000 0.270 135 Q C -0.119 175.974 176.000 0.155 0.000 1.035 135 Q CA -0.634 55.219 55.803 0.084 0.000 0.781 135 Q CB 2.262 31.099 28.738 0.166 0.000 1.261 135 Q HN 0.004 nan 8.270 nan 0.000 0.444 136 S N 2.212 117.969 115.700 0.094 0.000 2.579 136 S HA 0.241 4.719 4.470 0.012 0.000 0.275 136 S C 0.015 174.668 174.600 0.088 0.000 1.345 136 S CA -0.603 57.651 58.200 0.091 0.000 1.031 136 S CB 1.046 64.281 63.200 0.060 0.000 0.892 136 S HN 0.445 nan 8.310 nan 0.000 0.529 137 Q N 0.913 120.757 119.800 0.073 0.000 2.306 137 Q HA 0.481 4.828 4.340 0.012 0.000 0.269 137 Q C -0.080 175.938 176.000 0.030 0.000 1.053 137 Q CA -0.629 55.200 55.803 0.043 0.000 0.879 137 Q CB 1.569 30.324 28.738 0.028 0.000 1.344 137 Q HN 0.935 nan 8.270 nan 0.000 0.464 138 T N -1.903 112.657 114.554 0.011 0.000 2.909 138 T HA 0.390 4.748 4.350 0.012 0.000 0.289 138 T C 0.575 175.278 174.700 0.006 0.000 1.005 138 T CA -0.692 61.413 62.100 0.009 0.000 1.084 138 T CB 0.652 69.510 68.868 -0.016 0.000 0.975 138 T HN 0.619 nan 8.240 nan 0.000 0.509 139 T N 0.648 115.221 114.554 0.031 0.000 2.748 139 T HA 0.173 4.530 4.350 0.012 0.000 0.304 139 T C 0.883 175.603 174.700 0.034 0.000 1.041 139 T CA -0.673 61.454 62.100 0.044 0.000 1.033 139 T CB 0.114 69.039 68.868 0.095 0.000 0.995 139 T HN 0.567 nan 8.240 nan 0.000 0.536 140 F N 1.019 120.898 119.950 -0.119 0.000 2.126 140 F HA -0.062 4.473 4.527 0.013 0.000 0.299 140 F C 1.809 177.561 175.800 -0.080 0.000 1.096 140 F CA 1.486 59.392 58.000 -0.158 0.000 1.255 140 F CB -0.549 38.283 39.000 -0.281 0.000 0.997 140 F HN 0.651 nan 8.300 nan 0.000 0.479 141 F N 1.424 121.322 119.950 -0.088 0.000 2.134 141 F HA -0.179 4.356 4.527 0.013 0.000 0.299 141 F C 2.181 177.929 175.800 -0.087 0.000 1.097 141 F CA 2.099 60.048 58.000 -0.084 0.000 1.264 141 F CB -0.831 38.218 39.000 0.082 0.000 1.001 141 F HN -0.062 nan 8.300 nan 0.000 0.479 142 D N -0.458 119.843 120.400 -0.164 0.000 2.178 142 D HA -0.123 4.524 4.640 0.012 0.000 0.202 142 D C 2.267 178.413 176.300 -0.257 0.000 0.974 142 D CA 1.692 55.550 54.000 -0.236 0.000 0.841 142 D CB -0.382 40.395 40.800 -0.038 0.000 0.953 142 D HN 0.305 nan 8.370 nan 0.000 0.478 143 T N 0.286 114.687 114.554 -0.254 0.000 2.777 143 T HA -0.101 4.256 4.350 0.012 0.000 0.266 143 T C 2.096 176.611 174.700 -0.309 0.000 1.040 143 T CA 1.511 63.464 62.100 -0.246 0.000 1.141 143 T CB -0.062 68.662 68.868 -0.239 0.000 0.868 143 T HN 0.176 nan 8.240 nan 0.000 0.444 144 V N 1.030 120.663 119.914 -0.468 0.000 3.506 144 V HA 0.163 4.290 4.120 0.012 0.000 0.263 144 V C 2.198 178.105 176.094 -0.311 0.000 1.203 144 V CA 0.771 62.825 62.300 -0.409 0.000 1.133 144 V CB -0.643 30.831 31.823 -0.581 0.000 0.802 144 V HN 0.511 nan 8.190 nan 0.000 0.459 145 K N 3.005 123.149 120.400 -0.427 0.000 2.160 145 K HA -0.221 4.106 4.320 0.012 0.000 0.206 145 K C 2.080 178.576 176.600 -0.173 0.000 1.047 145 K CA 2.328 58.376 56.287 -0.400 0.000 0.930 145 K CB -0.891 31.157 32.500 -0.754 0.000 0.720 145 K HN 0.659 nan 8.250 nan 0.000 0.450 146 S N 0.082 115.696 115.700 -0.144 0.000 2.453 146 S HA -0.015 4.462 4.470 0.012 0.000 0.231 146 S C 1.722 176.297 174.600 -0.042 0.000 1.005 146 S CA 1.005 59.163 58.200 -0.070 0.000 0.949 146 S CB -0.077 63.086 63.200 -0.060 0.000 0.774 146 S HN 0.354 nan 8.310 nan 0.000 0.510 147 S N 1.175 116.842 115.700 -0.055 0.000 2.501 147 S HA 0.359 4.836 4.470 0.012 0.000 0.220 147 S C 0.685 175.294 174.600 0.014 0.000 0.997 147 S CA -0.170 58.017 58.200 -0.022 0.000 0.919 147 S CB -0.328 62.852 63.200 -0.033 0.000 0.778 147 S HN 0.442 nan 8.310 nan 0.000 0.523 148 L N 0.875 122.117 121.223 0.032 0.000 2.464 148 L HA 0.227 4.574 4.340 0.012 0.000 0.264 148 L C 1.717 178.652 176.870 0.107 0.000 1.199 148 L CA -0.400 54.504 54.840 0.106 0.000 0.818 148 L CB 0.188 42.357 42.059 0.184 0.000 1.102 148 L HN 0.137 nan 8.230 nan 0.000 0.473 149 A N 1.604 124.506 122.820 0.136 0.000 1.933 149 A HA -0.065 4.262 4.320 0.012 0.000 0.218 149 A C 0.778 178.439 177.584 0.129 0.000 1.175 149 A CA 1.236 53.344 52.037 0.118 0.000 0.628 149 A CB -0.098 18.976 19.000 0.123 0.000 0.814 149 A HN 0.799 nan 8.150 nan 0.000 0.444 150 Q N -1.086 118.819 119.800 0.174 0.000 2.315 150 Q HA 0.311 4.658 4.340 0.012 0.000 0.273 150 Q C -2.849 173.283 176.000 0.220 0.000 1.053 150 Q CA -2.212 53.692 55.803 0.168 0.000 0.817 150 Q CB 2.734 31.574 28.738 0.170 0.000 1.326 150 Q HN 0.082 nan 8.270 nan 0.000 0.423 151 P HA 0.072 nan 4.420 nan 0.000 0.230 151 P C -1.256 176.354 177.300 0.516 0.000 1.791 151 P CA 0.080 63.346 63.100 0.277 0.000 1.020 151 P CB -0.346 31.456 31.700 0.170 0.000 1.977 152 L N -0.279 121.273 121.223 0.548 0.000 2.720 152 L HA 0.833 5.181 4.340 0.012 0.000 0.261 152 L C -0.967 176.057 176.870 0.257 0.000 1.046 152 L CA -1.616 53.422 54.840 0.330 0.000 0.886 152 L CB 1.052 43.175 42.059 0.106 0.000 1.493 152 L HN -0.018 nan 8.230 nan 0.000 0.407 153 F N -1.163 118.628 119.950 -0.264 0.000 2.629 153 F HA 1.067 5.601 4.527 0.011 0.000 0.316 153 F C -0.564 174.982 175.800 -0.424 0.000 1.081 153 F CA -0.765 56.957 58.000 -0.463 0.000 0.954 153 F CB 1.486 39.947 39.000 -0.899 0.000 1.337 153 F HN 0.911 nan 8.300 nan 0.000 0.474 154 A N 1.257 123.883 122.820 -0.323 0.000 2.539 154 A HA 0.839 5.166 4.320 0.012 0.000 0.296 154 A C -1.966 175.344 177.584 -0.458 0.000 1.073 154 A CA -0.740 50.985 52.037 -0.520 0.000 0.700 154 A CB 1.850 20.442 19.000 -0.680 0.000 1.296 154 A HN 1.731 nan 8.150 nan 0.000 0.405 155 V N 0.219 119.772 119.914 -0.601 0.000 2.841 155 V HA 0.851 4.978 4.120 0.012 0.000 0.310 155 V C -0.765 175.063 176.094 -0.444 0.000 1.090 155 V CA 0.164 62.138 62.300 -0.543 0.000 0.930 155 V CB 1.835 33.327 31.823 -0.552 0.000 1.014 155 V HN 2.070 nan 8.190 nan 0.000 0.425 156 A N 7.468 130.104 122.820 -0.306 0.000 2.466 156 A HA 0.779 5.106 4.320 0.012 0.000 0.291 156 A C -1.066 176.386 177.584 -0.219 0.000 1.234 156 A CA -0.497 51.468 52.037 -0.120 0.000 0.752 156 A CB 0.616 19.667 19.000 0.084 0.000 1.153 156 A HN 0.870 nan 8.150 nan 0.000 0.458 157 L N 1.957 123.023 121.223 -0.262 0.000 2.325 157 L HA 0.575 4.922 4.340 0.012 0.000 0.279 157 L C 0.194 177.009 176.870 -0.092 0.000 1.054 157 L CA -0.426 54.204 54.840 -0.350 0.000 0.804 157 L CB 1.661 43.326 42.059 -0.657 0.000 1.200 157 L HN 0.664 nan 8.230 nan 0.000 0.436 158 K N -0.094 120.359 120.400 0.087 0.000 2.444 158 K HA 0.375 4.702 4.320 0.012 0.000 0.252 158 K C -1.233 175.538 176.600 0.283 0.000 0.993 158 K CA -1.125 55.258 56.287 0.159 0.000 0.847 158 K CB 2.079 34.640 32.500 0.101 0.000 1.340 158 K HN 0.401 nan 8.250 nan 0.000 0.446 159 H N 1.995 121.136 119.070 0.119 0.000 2.864 159 H HA 0.055 4.614 4.556 0.005 0.000 0.281 159 H C -0.574 174.786 175.328 0.054 0.000 1.093 159 H CA 0.762 56.869 56.048 0.099 0.000 1.453 159 H CB 0.157 29.961 29.762 0.070 0.000 1.462 159 H HN 0.504 nan 8.280 nan 0.000 0.480 160 Q N 2.690 122.313 119.800 -0.295 0.000 2.434 160 Q HA -0.287 4.060 4.340 0.012 0.000 0.299 160 Q C -0.720 175.188 176.000 -0.153 0.000 1.286 160 Q CA 0.992 56.607 55.803 -0.313 0.000 0.872 160 Q CB -1.068 27.357 28.738 -0.521 0.000 1.193 160 Q HN 0.792 nan 8.270 nan 0.000 0.466 161 Q N -1.359 118.410 119.800 -0.052 0.000 2.482 161 Q HA 0.471 4.818 4.340 0.012 0.000 0.286 161 Q C -2.740 173.276 176.000 0.027 0.000 1.007 161 Q CA -2.187 53.606 55.803 -0.016 0.000 0.801 161 Q CB 2.254 30.994 28.738 0.003 0.000 1.455 161 Q HN -0.101 nan 8.270 nan 0.000 0.398 162 P HA 0.220 nan 4.420 nan 0.000 0.271 162 P C -0.676 176.649 177.300 0.040 0.000 1.218 162 P CA 0.073 63.192 63.100 0.032 0.000 0.780 162 P CB 0.731 32.438 31.700 0.013 0.000 0.901 163 G N 0.101 108.926 108.800 0.042 0.000 3.176 163 G HA2 0.704 4.671 3.960 0.012 0.000 0.272 163 G HA3 0.704 4.671 3.960 0.012 0.000 0.272 163 G C -1.081 173.801 174.900 -0.029 0.000 1.349 163 G CA -0.648 44.450 45.100 -0.004 0.000 0.953 163 G HN 0.505 nan 8.290 nan 0.000 0.559 164 V N -3.558 116.302 119.914 -0.089 0.000 3.159 164 V HA 0.797 4.924 4.120 0.012 0.000 0.308 164 V C -1.871 174.091 176.094 -0.220 0.000 1.190 164 V CA -1.345 60.921 62.300 -0.056 0.000 1.037 164 V CB 1.785 33.626 31.823 0.031 0.000 1.060 164 V HN 0.669 nan 8.190 nan 0.000 0.437 165 Y N 0.681 120.963 120.300 -0.029 0.000 2.338 165 Y HA 0.573 5.130 4.550 0.012 0.000 0.328 165 Y C -0.259 175.600 175.900 -0.069 0.000 0.965 165 Y CA -0.521 57.518 58.100 -0.102 0.000 1.208 165 Y CB 1.466 39.903 38.460 -0.039 0.000 1.132 165 Y HN 0.706 nan 8.280 nan 0.000 0.469 166 D N 4.199 124.566 120.400 -0.055 0.000 2.249 166 D HA 0.206 4.853 4.640 0.012 0.000 0.246 166 D C -0.871 175.374 176.300 -0.091 0.000 1.114 166 D CA 0.113 54.083 54.000 -0.051 0.000 0.854 166 D CB 0.924 41.481 40.800 -0.404 0.000 1.132 166 D HN 0.249 nan 8.370 nan 0.000 0.461 167 F N 0.205 120.358 119.950 0.339 0.000 2.427 167 F HA 0.397 4.931 4.527 0.012 0.000 0.346 167 F C 1.524 177.592 175.800 0.447 0.000 1.120 167 F CA -0.331 57.901 58.000 0.387 0.000 1.033 167 F CB 1.982 41.210 39.000 0.380 0.000 1.126 167 F HN 0.548 nan 8.300 nan 0.000 0.462 168 G N 2.866 111.985 108.800 0.533 0.000 2.179 168 G HA2 -0.284 3.683 3.960 0.012 0.000 0.260 168 G HA3 -0.284 3.683 3.960 0.012 0.000 0.260 168 G C -0.341 174.846 174.900 0.478 0.000 0.977 168 G CA 0.348 45.724 45.100 0.460 0.000 0.641 168 G HN 1.003 nan 8.290 nan 0.000 0.533 169 F N -1.573 118.489 119.950 0.186 0.000 2.719 169 F HA 0.774 5.309 4.527 0.012 0.000 0.309 169 F C -1.059 174.837 175.800 0.160 0.000 1.138 169 F CA -2.780 55.311 58.000 0.151 0.000 0.943 169 F CB 0.729 39.810 39.000 0.135 0.000 1.304 169 F HN 0.047 nan 8.300 nan 0.000 0.445 170 I N 2.282 122.838 120.570 -0.023 0.000 2.336 170 I HA 0.260 4.437 4.170 0.012 0.000 0.292 170 I C -0.895 175.197 176.117 -0.041 0.000 0.991 170 I CA -0.490 60.786 61.300 -0.040 0.000 1.227 170 I CB 1.377 39.469 38.000 0.154 0.000 1.366 170 I HN 0.546 nan 8.210 nan 0.000 0.466 171 D N 4.479 124.797 120.400 -0.135 0.000 2.428 171 D HA 0.167 4.814 4.640 0.012 0.000 0.221 171 D C 0.730 176.882 176.300 -0.247 0.000 1.123 171 D CA -0.060 53.884 54.000 -0.092 0.000 0.869 171 D CB 1.238 41.976 40.800 -0.104 0.000 1.032 171 D HN 0.381 nan 8.370 nan 0.000 0.506 172 S N 1.389 116.957 115.700 -0.220 0.000 2.507 172 S HA -0.137 4.340 4.470 0.012 0.000 0.235 172 S C 1.850 176.017 174.600 -0.722 0.000 0.988 172 S CA 0.883 58.736 58.200 -0.578 0.000 0.944 172 S CB -0.023 62.980 63.200 -0.329 0.000 0.762 172 S HN 0.633 nan 8.310 nan 0.000 0.526 173 S N 0.819 116.270 115.700 -0.414 0.000 2.561 173 S HA 0.150 4.627 4.470 0.012 0.000 0.225 173 S C 1.389 175.779 174.600 -0.351 0.000 0.977 173 S CA 0.188 58.192 58.200 -0.326 0.000 0.926 173 S CB -0.055 63.041 63.200 -0.172 0.000 0.769 173 S HN 0.172 nan 8.310 nan 0.000 0.533 174 K N 0.888 120.999 120.400 -0.482 0.000 2.444 174 K HA 0.204 4.531 4.320 0.012 0.000 0.193 174 K C -0.218 176.204 176.600 -0.296 0.000 1.024 174 K CA 0.181 56.223 56.287 -0.409 0.000 1.077 174 K CB -0.133 32.023 32.500 -0.573 0.000 0.833 174 K HN 0.824 nan 8.250 nan 0.000 0.517 175 Y N -3.142 116.940 120.300 -0.363 0.000 2.625 175 Y HA 0.456 5.012 4.550 0.011 0.000 0.338 175 Y C -0.527 175.286 175.900 -0.144 0.000 1.123 175 Y CA -1.333 56.633 58.100 -0.225 0.000 1.046 175 Y CB 0.641 38.963 38.460 -0.230 0.000 1.299 175 Y HN -0.313 nan 8.280 nan 0.000 0.464 176 T N 2.302 116.921 114.554 0.108 0.000 2.875 176 T HA 0.586 4.943 4.350 0.012 0.000 0.284 176 T C 0.537 175.323 174.700 0.143 0.000 0.995 176 T CA 0.481 62.611 62.100 0.049 0.000 1.060 176 T CB 0.777 69.674 68.868 0.048 0.000 0.967 176 T HN 1.505 nan 8.240 nan 0.000 0.476 177 G N 2.997 111.840 108.800 0.072 0.000 2.601 177 G HA2 -0.185 3.783 3.960 0.012 0.000 0.252 177 G HA3 -0.185 3.783 3.960 0.012 0.000 0.252 177 G C -0.156 174.858 174.900 0.191 0.000 1.294 177 G CA -0.380 44.778 45.100 0.097 0.000 0.912 177 G HN 0.875 nan 8.290 nan 0.000 0.574 178 S N -0.575 115.202 115.700 0.127 0.000 2.651 178 S HA 0.689 5.167 4.470 0.012 0.000 0.291 178 S C 0.532 175.089 174.600 -0.072 0.000 1.141 178 S CA -0.633 57.638 58.200 0.117 0.000 1.027 178 S CB 1.441 64.678 63.200 0.061 0.000 1.043 178 S HN 0.655 nan 8.310 nan 0.000 0.530 179 L N 1.774 122.879 121.223 -0.197 0.000 2.417 179 L HA 0.344 4.691 4.340 0.012 0.000 0.268 179 L C 0.249 176.883 176.870 -0.394 0.000 1.158 179 L CA -0.076 54.466 54.840 -0.497 0.000 0.819 179 L CB 0.615 42.296 42.059 -0.631 0.000 1.112 179 L HN 0.543 nan 8.230 nan 0.000 0.458 180 T N 1.433 115.663 114.554 -0.539 0.000 2.779 180 T HA 0.473 4.831 4.350 0.012 0.000 0.280 180 T C -0.769 173.714 174.700 -0.360 0.000 0.987 180 T CA -0.369 61.539 62.100 -0.321 0.000 0.966 180 T CB 0.611 69.301 68.868 -0.296 0.000 0.933 180 T HN 0.137 nan 8.240 nan 0.000 0.442 181 Y N 1.115 121.361 120.300 -0.091 0.000 2.453 181 Y HA 0.661 5.219 4.550 0.013 0.000 0.326 181 Y C 0.968 176.866 175.900 -0.004 0.000 1.186 181 Y CA -0.498 57.558 58.100 -0.074 0.000 1.200 181 Y CB 2.010 40.423 38.460 -0.079 0.000 1.247 181 Y HN 0.520 nan 8.280 nan 0.000 0.482 182 T N 0.403 115.065 114.554 0.179 0.000 2.900 182 T HA 0.580 4.938 4.350 0.012 0.000 0.303 182 T C -0.349 174.448 174.700 0.162 0.000 1.142 182 T CA -0.600 61.593 62.100 0.155 0.000 1.007 182 T CB 0.850 69.811 68.868 0.155 0.000 1.156 182 T HN 0.914 nan 8.240 nan 0.000 0.490 183 G N 1.515 110.401 108.800 0.144 0.000 2.483 183 G HA2 0.511 4.478 3.960 0.012 0.000 0.248 183 G HA3 0.511 4.478 3.960 0.012 0.000 0.248 183 G C -0.586 174.419 174.900 0.175 0.000 1.248 183 G CA -0.216 44.965 45.100 0.135 0.000 0.838 183 G HN 0.716 nan 8.290 nan 0.000 0.566 184 V N 2.079 122.093 119.914 0.167 0.000 2.483 184 V HA 0.260 4.387 4.120 0.012 0.000 0.295 184 V C -0.546 175.586 176.094 0.063 0.000 1.035 184 V CA -0.665 61.749 62.300 0.189 0.000 0.896 184 V CB 1.868 33.858 31.823 0.278 0.000 0.986 184 V HN 0.812 nan 8.190 nan 0.000 0.447 185 D N 3.551 123.983 120.400 0.053 0.000 2.412 185 D HA 0.181 4.828 4.640 0.012 0.000 0.224 185 D C 0.624 176.847 176.300 -0.127 0.000 1.093 185 D CA -0.490 53.487 54.000 -0.037 0.000 0.850 185 D CB 0.812 41.611 40.800 -0.000 0.000 1.046 185 D HN 0.575 nan 8.370 nan 0.000 0.507 186 N N 1.890 120.395 118.700 -0.325 0.000 2.268 186 N HA -0.099 4.648 4.740 0.012 0.000 0.204 186 N C 1.058 176.320 175.510 -0.414 0.000 1.124 186 N CA 0.056 52.743 53.050 -0.604 0.000 0.838 186 N CB -0.100 37.480 38.487 -1.512 0.000 0.994 186 N HN 0.248 nan 8.380 nan 0.000 0.489 187 S N 0.068 115.625 115.700 -0.238 0.000 2.400 187 S HA -0.147 4.330 4.470 0.012 0.000 0.232 187 S C 1.376 175.878 174.600 -0.164 0.000 1.025 187 S CA 0.811 58.907 58.200 -0.174 0.000 0.993 187 S CB -0.242 62.893 63.200 -0.109 0.000 0.808 187 S HN 0.215 nan 8.310 nan 0.000 0.478 188 Q N 0.423 120.124 119.800 -0.164 0.000 2.220 188 Q HA 0.304 4.652 4.340 0.012 0.000 0.205 188 Q C 1.306 177.034 176.000 -0.452 0.000 0.865 188 Q CA 0.531 56.205 55.803 -0.214 0.000 0.960 188 Q CB 0.382 29.065 28.738 -0.092 0.000 1.097 188 Q HN 0.802 nan 8.270 nan 0.000 0.493 189 G N 0.659 109.253 108.800 -0.343 0.000 2.179 189 G HA2 -0.277 3.690 3.960 0.012 0.000 0.260 189 G HA3 -0.277 3.690 3.960 0.012 0.000 0.260 189 G C -0.054 174.801 174.900 -0.076 0.000 0.977 189 G CA 0.112 45.053 45.100 -0.264 0.000 0.641 189 G HN 0.276 nan 8.290 nan 0.000 0.533 190 F N -1.248 118.777 119.950 0.125 0.000 2.457 190 F HA 0.711 5.246 4.527 0.013 0.000 0.330 190 F C 0.439 176.411 175.800 0.285 0.000 1.069 190 F CA -1.671 56.483 58.000 0.256 0.000 1.009 190 F CB 0.545 39.665 39.000 0.199 0.000 1.276 190 F HN 0.002 nan 8.300 nan 0.000 0.492 191 W N 1.533 123.259 121.300 0.710 0.000 1.864 191 W HA 0.404 5.072 4.660 0.013 0.000 0.425 191 W C 0.291 177.111 176.519 0.502 0.000 0.791 191 W CA -0.138 57.573 57.345 0.610 0.000 1.650 191 W CB 0.318 30.130 29.460 0.586 0.000 1.791 191 W HN 0.201 nan 8.180 nan 0.000 0.266 192 S N 3.339 119.343 115.700 0.507 0.000 2.554 192 S HA 0.762 5.240 4.470 0.012 0.000 0.278 192 S C -0.638 174.201 174.600 0.398 0.000 1.242 192 S CA -0.572 57.840 58.200 0.355 0.000 1.051 192 S CB 0.275 63.570 63.200 0.159 0.000 0.986 192 S HN 0.258 nan 8.310 nan 0.000 0.502 193 F N 1.633 121.684 119.950 0.169 0.000 2.662 193 F HA 0.631 5.165 4.527 0.011 0.000 0.312 193 F C -0.895 174.945 175.800 0.067 0.000 1.113 193 F CA -1.333 56.734 58.000 0.111 0.000 0.951 193 F CB 0.771 39.841 39.000 0.116 0.000 1.344 193 F HN 0.463 nan 8.300 nan 0.000 0.462 194 N N 0.461 119.234 118.700 0.122 0.000 2.443 194 N HA 0.629 5.376 4.740 0.012 0.000 0.295 194 N C -1.351 174.141 175.510 -0.030 0.000 1.076 194 N CA -1.086 51.949 53.050 -0.026 0.000 0.919 194 N CB 2.486 40.984 38.487 0.019 0.000 1.176 194 N HN 0.695 nan 8.380 nan 0.000 0.487 195 V N -0.703 119.081 119.914 -0.215 0.000 2.513 195 V HA 0.396 4.524 4.120 0.012 0.000 0.299 195 V C 0.080 176.052 176.094 -0.203 0.000 1.035 195 V CA -0.549 61.609 62.300 -0.236 0.000 0.889 195 V CB 1.919 33.495 31.823 -0.410 0.000 0.988 195 V HN 0.621 nan 8.190 nan 0.000 0.440 196 D N 2.565 122.895 120.400 -0.117 0.000 2.234 196 D HA 0.097 4.744 4.640 0.012 0.000 0.205 196 D C 0.916 177.177 176.300 -0.065 0.000 0.962 196 D CA 1.688 55.645 54.000 -0.072 0.000 0.855 196 D CB 0.677 41.449 40.800 -0.046 0.000 0.951 196 D HN 0.965 nan 8.370 nan 0.000 0.500 197 S N -1.171 114.477 115.700 -0.086 0.000 2.643 197 S HA 0.487 4.964 4.470 0.012 0.000 0.266 197 S C -1.385 173.209 174.600 -0.010 0.000 1.130 197 S CA -1.111 57.060 58.200 -0.049 0.000 0.817 197 S CB 1.363 64.499 63.200 -0.107 0.000 1.107 197 S HN 0.166 nan 8.310 nan 0.000 0.471 198 Y N -1.451 118.815 120.300 -0.058 0.000 2.615 198 Y HA 0.892 5.449 4.550 0.012 0.000 0.341 198 Y C -1.052 174.761 175.900 -0.144 0.000 1.089 198 Y CA -0.968 57.054 58.100 -0.130 0.000 1.049 198 Y CB 1.497 39.971 38.460 0.024 0.000 1.296 198 Y HN 0.712 nan 8.280 nan 0.000 0.470 199 T N 2.179 116.620 114.554 -0.189 0.000 2.949 199 T HA 0.707 5.064 4.350 0.012 0.000 0.300 199 T C -1.042 173.640 174.700 -0.030 0.000 0.988 199 T CA -0.432 61.575 62.100 -0.154 0.000 0.993 199 T CB 0.956 69.731 68.868 -0.154 0.000 0.984 199 T HN 0.957 nan 8.240 nan 0.000 0.442 200 A N 2.911 125.855 122.820 0.206 0.000 2.412 200 A HA 0.785 5.112 4.320 0.012 0.000 0.334 200 A C 1.194 178.889 177.584 0.186 0.000 1.419 200 A CA 0.216 52.490 52.037 0.395 0.000 0.930 200 A CB -0.581 18.770 19.000 0.585 0.000 1.149 200 A HN 1.396 nan 8.150 nan 0.000 0.515 201 G N 2.225 111.101 108.800 0.127 0.000 2.596 201 G HA2 -0.329 3.638 3.960 0.012 0.000 0.304 201 G HA3 -0.329 3.638 3.960 0.012 0.000 0.304 201 G C 1.405 176.297 174.900 -0.013 0.000 1.189 201 G CA 1.301 46.406 45.100 0.008 0.000 0.986 201 G HN 2.010 nan 8.290 nan 0.000 0.548 202 S N 0.426 116.104 115.700 -0.036 0.000 2.631 202 S HA 0.378 4.855 4.470 0.012 0.000 0.217 202 S C 0.621 175.202 174.600 -0.032 0.000 0.958 202 S CA 1.197 59.375 58.200 -0.036 0.000 0.920 202 S CB 0.308 63.483 63.200 -0.042 0.000 0.776 202 S HN 0.684 nan 8.310 nan 0.000 0.517 203 Q N 1.094 120.885 119.800 -0.015 0.000 2.353 203 Q HA 0.603 4.950 4.340 0.012 0.000 0.268 203 Q C -0.955 174.999 176.000 -0.076 0.000 1.045 203 Q CA -0.262 55.529 55.803 -0.021 0.000 0.811 203 Q CB 2.237 30.995 28.738 0.032 0.000 1.305 203 Q HN 0.225 nan 8.270 nan 0.000 0.447 204 S N -0.214 115.383 115.700 -0.171 0.000 2.704 204 S HA 0.968 5.445 4.470 0.012 0.000 0.305 204 S C -0.210 174.068 174.600 -0.536 0.000 1.107 204 S CA -0.520 57.454 58.200 -0.377 0.000 0.993 204 S CB 1.871 64.912 63.200 -0.266 0.000 1.110 204 S HN 0.763 nan 8.310 nan 0.000 0.534 205 G N 0.018 108.259 108.800 -0.931 0.000 2.608 205 G HA2 0.480 4.447 3.960 0.012 0.000 0.291 205 G HA3 0.480 4.447 3.960 0.012 0.000 0.291 205 G C -1.869 172.863 174.900 -0.281 0.000 1.425 205 G CA -0.628 44.114 45.100 -0.595 0.000 0.787 205 G HN 0.556 nan 8.290 nan 0.000 0.484 206 D N -0.769 119.678 120.400 0.079 0.000 2.360 206 D HA 0.494 5.141 4.640 0.012 0.000 0.242 206 D C 1.225 177.718 176.300 0.321 0.000 1.184 206 D CA 0.859 54.945 54.000 0.144 0.000 0.930 206 D CB 0.990 41.874 40.800 0.140 0.000 1.161 206 D HN 0.528 nan 8.370 nan 0.000 0.447 207 G N -0.340 108.565 108.800 0.176 0.000 2.653 207 G HA2 0.509 4.476 3.960 0.012 0.000 0.265 207 G HA3 0.509 4.476 3.960 0.012 0.000 0.265 207 G C -0.705 174.338 174.900 0.238 0.000 1.237 207 G CA -0.061 45.084 45.100 0.076 0.000 0.946 207 G HN 0.554 nan 8.290 nan 0.000 0.522 208 F N -2.556 117.445 119.950 0.086 0.000 2.978 208 F HA 0.654 5.188 4.527 0.011 0.000 0.324 208 F C -0.287 175.530 175.800 0.029 0.000 1.157 208 F CA -1.016 57.017 58.000 0.054 0.000 0.879 208 F CB 0.865 39.886 39.000 0.034 0.000 1.364 208 F HN 0.745 nan 8.300 nan 0.000 0.465 209 S N -0.126 115.738 115.700 0.274 0.000 2.664 209 S HA 1.022 5.499 4.470 0.012 0.000 0.304 209 S C -0.536 174.194 174.600 0.217 0.000 1.099 209 S CA -0.179 58.076 58.200 0.092 0.000 1.003 209 S CB 1.585 64.821 63.200 0.061 0.000 1.092 209 S HN 1.865 nan 8.310 nan 0.000 0.525 210 G N -0.066 108.727 108.800 -0.012 0.000 2.608 210 G HA2 0.575 4.542 3.960 0.012 0.000 0.291 210 G HA3 0.575 4.542 3.960 0.012 0.000 0.291 210 G C -1.302 173.636 174.900 0.063 0.000 1.425 210 G CA -0.755 44.442 45.100 0.161 0.000 0.787 210 G HN 1.341 nan 8.290 nan 0.000 0.484 211 I N -1.744 119.014 120.570 0.314 0.000 2.530 211 I HA 0.840 5.017 4.170 0.012 0.000 0.297 211 I C 0.284 176.781 176.117 0.633 0.000 1.011 211 I CA -1.259 60.284 61.300 0.405 0.000 1.107 211 I CB 2.315 40.415 38.000 0.167 0.000 1.285 211 I HN 0.666 nan 8.210 nan 0.000 0.436 212 A N 3.854 127.124 122.820 0.749 0.000 2.350 212 A HA 0.390 4.718 4.320 0.012 0.000 0.293 212 A C -0.634 177.314 177.584 0.606 0.000 1.231 212 A CA -0.027 52.412 52.037 0.670 0.000 0.883 212 A CB -0.099 19.165 19.000 0.439 0.000 1.133 212 A HN 0.758 nan 8.150 nan 0.000 0.533 213 D N 2.552 123.249 120.400 0.496 0.000 2.358 213 D HA 0.207 4.854 4.640 0.012 0.000 0.253 213 D C 1.277 177.773 176.300 0.326 0.000 1.288 213 D CA 0.283 54.521 54.000 0.396 0.000 0.950 213 D CB 0.947 41.937 40.800 0.317 0.000 1.197 213 D HN 0.445 nan 8.370 nan 0.000 0.550 214 T N -0.264 114.468 114.554 0.297 0.000 2.962 214 T HA -0.006 4.351 4.350 0.012 0.000 0.270 214 T C 1.833 176.676 174.700 0.238 0.000 1.088 214 T CA 0.939 63.181 62.100 0.237 0.000 1.127 214 T CB -0.043 68.965 68.868 0.233 0.000 0.883 214 T HN 0.306 nan 8.240 nan 0.000 0.493 215 G N 0.744 109.690 108.800 0.244 0.000 2.572 215 G HA2 0.128 4.095 3.960 0.012 0.000 0.216 215 G HA3 0.128 4.095 3.960 0.012 0.000 0.216 215 G C 0.540 175.556 174.900 0.193 0.000 1.133 215 G CA 0.203 45.434 45.100 0.218 0.000 0.791 215 G HN 0.521 nan 8.290 nan 0.000 0.538 216 T N 0.624 115.296 114.554 0.195 0.000 2.767 216 T HA 0.371 4.728 4.350 0.012 0.000 0.284 216 T C 1.386 176.180 174.700 0.157 0.000 0.973 216 T CA -0.308 61.883 62.100 0.151 0.000 0.996 216 T CB 1.796 70.740 68.868 0.126 0.000 0.927 216 T HN -0.014 nan 8.240 nan 0.000 0.456 217 T N 3.377 118.005 114.554 0.124 0.000 2.777 217 T HA 0.081 4.438 4.350 0.012 0.000 0.266 217 T C 0.982 175.747 174.700 0.108 0.000 1.040 217 T CA 0.992 63.179 62.100 0.146 0.000 1.141 217 T CB -0.101 68.815 68.868 0.079 0.000 0.868 217 T HN 0.344 nan 8.240 nan 0.000 0.444 218 L N 0.475 121.707 121.223 0.015 0.000 2.416 218 L HA 0.558 4.905 4.340 0.012 0.000 0.263 218 L C -0.415 176.450 176.870 -0.008 0.000 1.065 218 L CA -1.242 53.584 54.840 -0.023 0.000 0.798 218 L CB 0.552 42.545 42.059 -0.110 0.000 1.267 218 L HN 0.074 nan 8.230 nan 0.000 0.467 219 L N 2.081 123.267 121.223 -0.063 0.000 2.264 219 L HA 0.409 4.756 4.340 0.012 0.000 0.287 219 L C -0.804 175.908 176.870 -0.262 0.000 1.039 219 L CA 0.108 54.857 54.840 -0.152 0.000 0.829 219 L CB 0.263 42.217 42.059 -0.176 0.000 1.211 219 L HN 0.300 nan 8.230 nan 0.000 0.427 220 L N 6.677 127.731 121.223 -0.281 0.000 2.265 220 L HA 0.519 4.866 4.340 0.012 0.000 0.289 220 L C -0.399 176.227 176.870 -0.407 0.000 1.033 220 L CA -0.274 54.393 54.840 -0.288 0.000 0.814 220 L CB 1.051 42.976 42.059 -0.224 0.000 1.203 220 L HN 0.575 nan 8.230 nan 0.000 0.423 221 L N 1.191 122.172 121.223 -0.405 0.000 2.257 221 L HA 0.525 4.873 4.340 0.012 0.000 0.257 221 L C -0.479 176.143 176.870 -0.412 0.000 1.033 221 L CA -1.185 53.349 54.840 -0.510 0.000 0.835 221 L CB 1.760 43.470 42.059 -0.580 0.000 1.398 221 L HN 0.405 nan 8.230 nan 0.000 0.429 222 D N 0.507 120.621 120.400 -0.477 0.000 2.449 222 D HA -0.034 4.613 4.640 0.012 0.000 0.236 222 D C 0.483 176.650 176.300 -0.223 0.000 1.149 222 D CA 0.143 53.944 54.000 -0.331 0.000 0.878 222 D CB 0.837 41.432 40.800 -0.340 0.000 1.198 222 D HN 0.417 nan 8.370 nan 0.000 0.446 223 D N 0.317 120.635 120.400 -0.137 0.000 2.158 223 D HA -0.169 4.478 4.640 0.012 0.000 0.197 223 D C 1.952 178.226 176.300 -0.042 0.000 0.995 223 D CA 1.456 55.420 54.000 -0.059 0.000 0.846 223 D CB -0.130 40.651 40.800 -0.031 0.000 0.941 223 D HN 0.422 nan 8.370 nan 0.000 0.456 224 S N 0.017 115.680 115.700 -0.062 0.000 2.368 224 S HA -0.113 4.364 4.470 0.012 0.000 0.224 224 S C 2.267 176.849 174.600 -0.029 0.000 1.029 224 S CA 0.994 59.179 58.200 -0.025 0.000 0.988 224 S CB -0.682 62.511 63.200 -0.012 0.000 0.838 224 S HN 0.118 nan 8.310 nan 0.000 0.462 225 V N 1.881 121.723 119.914 -0.121 0.000 2.358 225 V HA -0.098 4.029 4.120 0.012 0.000 0.246 225 V C 2.675 178.711 176.094 -0.096 0.000 1.047 225 V CA 1.415 63.623 62.300 -0.154 0.000 1.035 225 V CB -0.885 30.680 31.823 -0.430 0.000 0.658 225 V HN 0.440 nan 8.190 nan 0.000 0.452 226 V N -0.059 119.785 119.914 -0.117 0.000 2.287 226 V HA -0.266 3.861 4.120 0.012 0.000 0.248 226 V C 2.595 178.690 176.094 0.001 0.000 1.053 226 V CA 2.431 64.698 62.300 -0.055 0.000 1.027 226 V CB -0.810 31.022 31.823 0.015 0.000 0.646 226 V HN 0.544 nan 8.190 nan 0.000 0.447 227 S N -0.927 114.785 115.700 0.020 0.000 2.368 227 S HA -0.263 4.215 4.470 0.012 0.000 0.225 227 S C 2.016 176.633 174.600 0.028 0.000 1.030 227 S CA 1.566 59.789 58.200 0.038 0.000 0.999 227 S CB -0.318 62.923 63.200 0.067 0.000 0.844 227 S HN 0.644 nan 8.310 nan 0.000 0.459 228 Q N -0.672 119.153 119.800 0.042 0.000 2.061 228 Q HA -0.191 4.156 4.340 0.012 0.000 0.204 228 Q C 1.961 177.971 176.000 0.016 0.000 0.984 228 Q CA 1.811 57.648 55.803 0.056 0.000 0.846 228 Q CB -0.313 28.503 28.738 0.130 0.000 0.902 228 Q HN 0.671 nan 8.270 nan 0.000 0.421 229 Y N -0.123 120.098 120.300 -0.131 0.000 2.114 229 Y HA -0.285 4.271 4.550 0.010 0.000 0.284 229 Y C 1.689 177.372 175.900 -0.361 0.000 1.143 229 Y CA 1.696 59.632 58.100 -0.272 0.000 1.135 229 Y CB -0.299 37.880 38.460 -0.467 0.000 0.980 229 Y HN 0.090 nan 8.280 nan 0.000 0.499 230 Y N 0.055 120.273 120.300 -0.136 0.000 2.509 230 Y HA -0.126 4.430 4.550 0.010 0.000 0.293 230 Y C 2.803 178.602 175.900 -0.168 0.000 1.133 230 Y CA 1.006 58.966 58.100 -0.234 0.000 1.283 230 Y CB -0.808 37.379 38.460 -0.456 0.000 1.001 230 Y HN 0.277 nan 8.280 nan 0.000 0.555 231 S N -0.354 115.334 115.700 -0.021 0.000 2.442 231 S HA -0.222 4.255 4.470 0.012 0.000 0.236 231 S C 1.483 176.050 174.600 -0.055 0.000 1.007 231 S CA 1.152 59.349 58.200 -0.006 0.000 0.965 231 S CB -0.345 62.855 63.200 -0.001 0.000 0.773 231 S HN 0.598 nan 8.310 nan 0.000 0.504 232 Q N 0.383 120.092 119.800 -0.152 0.000 2.360 232 Q HA 0.272 4.620 4.340 0.012 0.000 0.202 232 Q C -0.534 175.349 176.000 -0.194 0.000 0.915 232 Q CA 0.058 55.749 55.803 -0.187 0.000 0.943 232 Q CB 0.494 29.071 28.738 -0.269 0.000 1.064 232 Q HN 0.395 nan 8.270 nan 0.000 0.511 233 V N 1.349 121.166 119.914 -0.160 0.000 2.333 233 V HA 0.125 4.252 4.120 0.012 0.000 0.274 233 V C 0.104 176.195 176.094 -0.005 0.000 1.028 233 V CA -0.507 61.723 62.300 -0.118 0.000 0.851 233 V CB 1.461 33.234 31.823 -0.084 0.000 1.000 233 V HN 0.053 nan 8.190 nan 0.000 0.456 234 S N 4.168 119.860 115.700 -0.014 0.000 2.525 234 S HA 0.402 4.879 4.470 0.012 0.000 0.285 234 S C 1.372 176.018 174.600 0.077 0.000 1.283 234 S CA 0.872 59.088 58.200 0.027 0.000 1.072 234 S CB 0.069 63.277 63.200 0.013 0.000 0.867 234 S HN 1.690 nan 8.310 nan 0.000 0.492 235 G N 3.038 111.891 108.800 0.088 0.000 2.179 235 G HA2 -0.201 3.767 3.960 0.012 0.000 0.260 235 G HA3 -0.201 3.767 3.960 0.012 0.000 0.260 235 G C 0.332 175.328 174.900 0.160 0.000 0.977 235 G CA 0.135 45.301 45.100 0.110 0.000 0.641 235 G HN 1.441 nan 8.290 nan 0.000 0.533 236 A N -0.064 122.883 122.820 0.213 0.000 2.531 236 A HA 0.561 4.888 4.320 0.012 0.000 0.236 236 A C 0.559 178.282 177.584 0.232 0.000 1.062 236 A CA 1.520 53.736 52.037 0.298 0.000 0.760 236 A CB 0.080 19.305 19.000 0.375 0.000 0.995 236 A HN 1.649 nan 8.150 nan 0.000 0.501 237 Q N 1.293 121.198 119.800 0.175 0.000 2.472 237 Q HA 0.474 4.822 4.340 0.012 0.000 0.281 237 Q C -1.333 174.558 176.000 -0.182 0.000 0.997 237 Q CA -0.906 54.916 55.803 0.032 0.000 0.828 237 Q CB 1.034 29.772 28.738 0.001 0.000 1.443 237 Q HN 0.716 nan 8.270 nan 0.000 0.390 238 Q N 0.935 120.496 119.800 -0.398 0.000 2.327 238 Q HA 0.265 4.612 4.340 0.012 0.000 0.254 238 Q C -1.044 174.788 176.000 -0.279 0.000 0.952 238 Q CA 0.057 55.538 55.803 -0.538 0.000 0.884 238 Q CB 0.846 29.219 28.738 -0.607 0.000 1.224 238 Q HN 0.557 nan 8.270 nan 0.000 0.422 239 D N 0.401 120.655 120.400 -0.243 0.000 2.386 239 D HA 0.064 4.711 4.640 0.012 0.000 0.247 239 D C 0.460 176.676 176.300 -0.140 0.000 1.336 239 D CA -0.318 53.588 54.000 -0.156 0.000 0.976 239 D CB 1.042 41.766 40.800 -0.127 0.000 1.257 239 D HN 0.475 nan 8.370 nan 0.000 0.570 240 S N 3.201 118.828 115.700 -0.121 0.000 2.442 240 S HA -0.160 4.317 4.470 0.012 0.000 0.236 240 S C 1.404 175.957 174.600 -0.078 0.000 1.007 240 S CA 0.592 58.732 58.200 -0.101 0.000 0.965 240 S CB -0.086 63.063 63.200 -0.085 0.000 0.773 240 S HN 0.424 nan 8.310 nan 0.000 0.504 241 N N 2.658 121.315 118.700 -0.071 0.000 2.166 241 N HA 0.058 4.806 4.740 0.012 0.000 0.186 241 N C 1.742 177.219 175.510 -0.055 0.000 1.019 241 N CA 1.514 54.531 53.050 -0.054 0.000 0.856 241 N CB -0.660 37.799 38.487 -0.048 0.000 0.993 241 N HN 0.666 nan 8.380 nan 0.000 0.426 242 A N -0.553 122.224 122.820 -0.071 0.000 2.147 242 A HA 0.431 4.758 4.320 0.012 0.000 0.211 242 A C 1.478 179.015 177.584 -0.078 0.000 1.160 242 A CA 1.000 52.996 52.037 -0.069 0.000 0.781 242 A CB -0.022 18.927 19.000 -0.084 0.000 0.842 242 A HN 0.322 nan 8.150 nan 0.000 0.475 243 G N -2.961 105.783 108.800 -0.093 0.000 2.148 243 G HA2 0.340 4.307 3.960 0.012 0.000 0.203 243 G HA3 0.340 4.307 3.960 0.012 0.000 0.203 243 G C 0.891 175.721 174.900 -0.116 0.000 0.993 243 G CA 0.405 45.447 45.100 -0.096 0.000 0.661 243 G HN 2.093 nan 8.290 nan 0.000 0.518 244 G N -1.623 107.086 108.800 -0.152 0.000 2.368 244 G HA2 0.482 4.450 3.960 0.012 0.000 0.269 244 G HA3 0.482 4.450 3.960 0.012 0.000 0.269 244 G C -0.750 173.986 174.900 -0.272 0.000 1.291 244 G CA -0.274 44.714 45.100 -0.187 0.000 0.903 244 G HN 0.742 nan 8.290 nan 0.000 0.483 245 Y N 0.444 120.581 120.300 -0.271 0.000 2.511 245 Y HA 0.410 4.966 4.550 0.010 0.000 0.332 245 Y C 1.246 176.954 175.900 -0.321 0.000 1.177 245 Y CA 0.785 58.648 58.100 -0.396 0.000 1.422 245 Y CB 1.126 38.995 38.460 -0.986 0.000 1.271 245 Y HN 0.648 nan 8.280 nan 0.000 0.550 246 V N 1.607 121.439 119.914 -0.137 0.000 3.141 246 V HA 0.903 5.030 4.120 0.012 0.000 0.312 246 V C -1.077 174.908 176.094 -0.182 0.000 1.157 246 V CA -1.322 60.778 62.300 -0.334 0.000 1.041 246 V CB 2.333 34.004 31.823 -0.252 0.000 1.071 246 V HN 0.641 nan 8.190 nan 0.000 0.441 247 F N -1.514 118.479 119.950 0.072 0.000 2.773 247 F HA 0.586 5.117 4.527 0.006 0.000 0.314 247 F C -0.732 175.109 175.800 0.069 0.000 1.160 247 F CA -1.027 57.022 58.000 0.081 0.000 0.920 247 F CB 0.695 39.771 39.000 0.126 0.000 1.323 247 F HN 0.757 nan 8.300 nan 0.000 0.457 248 D N 0.786 121.385 120.400 0.333 0.000 2.458 248 D HA 0.043 4.690 4.640 0.012 0.000 0.243 248 D C 0.898 177.385 176.300 0.312 0.000 1.146 248 D CA 0.148 54.279 54.000 0.219 0.000 0.877 248 D CB 1.600 42.490 40.800 0.149 0.000 1.176 248 D HN 0.730 nan 8.370 nan 0.000 0.461 249 c N 2.317 121.032 118.600 0.192 0.000 2.409 249 c HA -0.144 4.434 4.570 0.012 0.000 0.284 249 c C 2.590 176.792 174.090 0.187 0.000 1.354 249 c CA 1.207 57.658 56.329 0.203 0.000 1.787 249 c CB -1.419 41.157 42.510 0.109 0.000 1.900 249 c HN 0.707 nan 8.230 nan 0.000 0.520 250 S N -0.698 115.087 115.700 0.141 0.000 2.562 250 S HA -0.022 4.455 4.470 0.012 0.000 0.221 250 S C 0.589 175.239 174.600 0.083 0.000 0.975 250 S CA 0.308 58.566 58.200 0.097 0.000 0.918 250 S CB -0.728 62.513 63.200 0.069 0.000 0.772 250 S HN 0.568 nan 8.310 nan 0.000 0.531 251 T N 3.928 118.546 114.554 0.107 0.000 2.946 251 T HA 0.073 4.430 4.350 0.012 0.000 0.311 251 T C -0.058 174.624 174.700 -0.029 0.000 1.063 251 T CA 0.195 62.312 62.100 0.028 0.000 1.139 251 T CB -0.085 68.773 68.868 -0.017 0.000 0.994 251 T HN 0.491 nan 8.240 nan 0.000 0.547 252 N N 2.373 121.043 118.700 -0.050 0.000 2.406 252 N HA 0.328 5.075 4.740 0.012 0.000 0.251 252 N C -0.600 174.843 175.510 -0.111 0.000 1.069 252 N CA -0.360 52.657 53.050 -0.055 0.000 0.947 252 N CB 0.527 38.989 38.487 -0.040 0.000 1.111 252 N HN 0.429 nan 8.380 nan 0.000 0.497 253 L N 3.621 124.780 121.223 -0.107 0.000 2.312 253 L HA 0.510 4.858 4.340 0.012 0.000 0.281 253 L C -1.910 174.929 176.870 -0.052 0.000 1.070 253 L CA -1.946 52.817 54.840 -0.130 0.000 0.805 253 L CB 0.801 42.817 42.059 -0.071 0.000 1.174 253 L HN 0.280 nan 8.230 nan 0.000 0.434 254 P HA 0.169 nan 4.420 nan 0.000 0.274 254 P C -1.085 176.310 177.300 0.159 0.000 1.246 254 P CA -0.559 62.525 63.100 -0.025 0.000 0.795 254 P CB 0.573 32.184 31.700 -0.149 0.000 1.006 255 D N -0.077 120.406 120.400 0.138 0.000 2.377 255 D HA 0.294 4.941 4.640 0.012 0.000 0.245 255 D C -0.708 175.779 176.300 0.312 0.000 1.196 255 D CA 0.436 54.547 54.000 0.185 0.000 0.962 255 D CB 0.172 41.027 40.800 0.092 0.000 1.127 255 D HN 0.212 nan 8.370 nan 0.000 0.471 256 F N -0.050 119.979 119.950 0.131 0.000 2.557 256 F HA 0.404 4.938 4.527 0.011 0.000 0.316 256 F C -0.974 174.908 175.800 0.136 0.000 1.141 256 F CA -0.307 57.776 58.000 0.138 0.000 0.922 256 F CB 1.417 40.441 39.000 0.040 0.000 1.194 256 F HN 0.081 nan 8.300 nan 0.000 0.443 257 S N 3.699 119.044 115.700 -0.591 0.000 2.599 257 S HA 0.862 5.339 4.470 0.012 0.000 0.287 257 S C -1.212 173.128 174.600 -0.433 0.000 1.105 257 S CA -0.698 57.299 58.200 -0.338 0.000 0.899 257 S CB 2.108 65.181 63.200 -0.212 0.000 1.100 257 S HN 0.808 nan 8.310 nan 0.000 0.482 258 V N -0.827 118.977 119.914 -0.182 0.000 2.925 258 V HA 0.880 5.007 4.120 0.012 0.000 0.311 258 V C -0.353 175.646 176.094 -0.159 0.000 1.104 258 V CA -0.746 61.481 62.300 -0.122 0.000 0.954 258 V CB 1.690 33.514 31.823 0.002 0.000 1.022 258 V HN 0.760 nan 8.190 nan 0.000 0.427 259 S N 3.471 119.084 115.700 -0.146 0.000 2.457 259 S HA 0.788 5.266 4.470 0.012 0.000 0.289 259 S C -0.618 173.916 174.600 -0.111 0.000 1.163 259 S CA -0.556 57.559 58.200 -0.141 0.000 1.078 259 S CB 0.151 63.284 63.200 -0.112 0.000 0.987 259 S HN 0.688 nan 8.310 nan 0.000 0.482 260 I N 4.064 124.583 120.570 -0.085 0.000 2.476 260 I HA 0.265 4.442 4.170 0.012 0.000 0.281 260 I C 0.308 176.439 176.117 0.023 0.000 1.040 260 I CA -0.545 60.727 61.300 -0.047 0.000 1.094 260 I CB 1.641 39.542 38.000 -0.165 0.000 1.219 260 I HN 0.721 nan 8.210 nan 0.000 0.450 261 S N 4.482 120.199 115.700 0.029 0.000 3.549 261 S HA -0.224 4.253 4.470 0.012 0.000 0.366 261 S C 1.278 175.910 174.600 0.054 0.000 1.012 261 S CA 0.990 59.217 58.200 0.046 0.000 1.141 261 S CB -1.061 62.178 63.200 0.065 0.000 0.910 261 S HN 1.341 nan 8.310 nan 0.000 0.471 262 G N -0.549 108.272 108.800 0.035 0.000 2.253 262 G HA2 -0.363 3.604 3.960 0.012 0.000 0.251 262 G HA3 -0.363 3.604 3.960 0.012 0.000 0.251 262 G C -0.121 174.820 174.900 0.068 0.000 0.998 262 G CA 0.372 45.495 45.100 0.037 0.000 0.621 262 G HN 1.128 nan 8.290 nan 0.000 0.524 263 Y N 2.470 122.733 120.300 -0.061 0.000 2.308 263 Y HA 0.623 5.180 4.550 0.012 0.000 0.329 263 Y C 0.198 176.042 175.900 -0.095 0.000 1.111 263 Y CA 0.035 58.090 58.100 -0.074 0.000 1.179 263 Y CB 1.504 39.911 38.460 -0.088 0.000 1.201 263 Y HN 0.037 nan 8.280 nan 0.000 0.483 264 T N 6.881 121.023 114.554 -0.687 0.000 2.762 264 T HA 0.564 4.921 4.350 0.012 0.000 0.303 264 T C -0.344 173.752 174.700 -1.007 0.000 0.977 264 T CA -0.376 61.337 62.100 -0.645 0.000 0.961 264 T CB -0.138 68.522 68.868 -0.348 0.000 0.944 264 T HN 0.787 nan 8.240 nan 0.000 0.481 265 A N 3.868 126.233 122.820 -0.757 0.000 2.302 265 A HA 0.562 4.889 4.320 0.012 0.000 0.295 265 A C 0.571 178.062 177.584 -0.154 0.000 1.235 265 A CA -0.474 51.300 52.037 -0.439 0.000 0.876 265 A CB 0.091 19.041 19.000 -0.083 0.000 1.133 265 A HN 0.649 nan 8.150 nan 0.000 0.533 266 T N 2.538 117.014 114.554 -0.131 0.000 2.779 266 T HA 0.449 4.806 4.350 0.012 0.000 0.280 266 T C -0.258 174.460 174.700 0.030 0.000 0.987 266 T CA -0.282 61.797 62.100 -0.034 0.000 0.966 266 T CB 1.208 70.039 68.868 -0.061 0.000 0.933 266 T HN 0.357 nan 8.240 nan 0.000 0.442 267 V N 7.252 127.251 119.914 0.142 0.000 2.333 267 V HA 0.307 4.434 4.120 0.012 0.000 0.274 267 V C -1.963 174.208 176.094 0.129 0.000 1.028 267 V CA -2.080 60.309 62.300 0.149 0.000 0.851 267 V CB 0.720 32.717 31.823 0.290 0.000 1.000 267 V HN 0.698 nan 8.190 nan 0.000 0.456 268 P HA 0.089 nan 4.420 nan 0.000 0.269 268 P C 1.168 178.518 177.300 0.084 0.000 1.209 268 P CA 0.151 63.292 63.100 0.068 0.000 0.776 268 P CB 1.062 32.786 31.700 0.040 0.000 0.876 269 G N 2.142 110.994 108.800 0.087 0.000 2.475 269 G HA2 -0.297 3.670 3.960 0.012 0.000 0.220 269 G HA3 -0.297 3.670 3.960 0.012 0.000 0.220 269 G C 1.564 176.505 174.900 0.069 0.000 1.125 269 G CA 1.139 46.297 45.100 0.095 0.000 0.755 269 G HN 0.600 nan 8.290 nan 0.000 0.565 270 S N 0.431 116.159 115.700 0.046 0.000 2.419 270 S HA 0.028 4.506 4.470 0.012 0.000 0.233 270 S C 2.196 176.800 174.600 0.006 0.000 1.016 270 S CA 0.933 59.152 58.200 0.031 0.000 0.974 270 S CB -0.286 62.927 63.200 0.022 0.000 0.786 270 S HN 0.310 nan 8.310 nan 0.000 0.492 271 L N 0.419 121.647 121.223 0.009 0.000 2.395 271 L HA 0.231 4.578 4.340 0.012 0.000 0.218 271 L C 2.054 178.952 176.870 0.047 0.000 1.130 271 L CA 0.581 55.410 54.840 -0.019 0.000 0.826 271 L CB -0.407 41.657 42.059 0.008 0.000 0.941 271 L HN 0.313 nan 8.230 nan 0.000 0.451 272 I N -0.373 120.249 120.570 0.086 0.000 3.001 272 I HA -0.141 4.036 4.170 0.012 0.000 0.268 272 I C 1.003 177.266 176.117 0.243 0.000 1.267 272 I CA 0.258 61.632 61.300 0.124 0.000 1.472 272 I CB -0.270 37.771 38.000 0.068 0.000 1.089 272 I HN 0.223 nan 8.210 nan 0.000 0.468 273 N N 0.780 119.616 118.700 0.228 0.000 2.415 273 N HA -0.098 4.649 4.740 0.012 0.000 0.250 273 N C 0.628 176.281 175.510 0.239 0.000 1.127 273 N CA 0.085 53.342 53.050 0.346 0.000 0.945 273 N CB 0.379 39.034 38.487 0.280 0.000 1.196 273 N HN 0.160 nan 8.380 nan 0.000 0.499 274 Y N 4.276 124.665 120.300 0.149 0.000 2.242 274 Y HA 0.098 4.659 4.550 0.019 0.000 0.291 274 Y C 1.143 177.087 175.900 0.074 0.000 1.137 274 Y CA 1.753 59.905 58.100 0.086 0.000 1.181 274 Y CB -0.114 38.392 38.460 0.078 0.000 0.989 274 Y HN 0.608 nan 8.280 nan 0.000 0.527 275 G N -1.392 107.415 108.800 0.012 0.000 2.369 275 G HA2 0.076 4.043 3.960 0.012 0.000 0.295 275 G HA3 0.076 4.043 3.960 0.012 0.000 0.295 275 G C -3.066 171.831 174.900 -0.005 0.000 1.298 275 G CA -0.849 44.202 45.100 -0.082 0.000 0.940 275 G HN -0.091 nan 8.290 nan 0.000 0.536 276 P HA 0.160 nan 4.420 nan 0.000 0.265 276 P C 1.165 178.471 177.300 0.010 0.000 1.193 276 P CA 0.783 63.876 63.100 -0.010 0.000 0.765 276 P CB 1.182 32.874 31.700 -0.012 0.000 0.823 277 S N 2.047 117.736 115.700 -0.019 0.000 2.481 277 S HA 0.046 4.523 4.470 0.012 0.000 0.231 277 S C 1.424 176.021 174.600 -0.004 0.000 0.996 277 S CA 0.593 58.782 58.200 -0.018 0.000 0.942 277 S CB -1.270 61.884 63.200 -0.077 0.000 0.768 277 S HN 0.807 nan 8.310 nan 0.000 0.520 278 G N 0.773 109.569 108.800 -0.005 0.000 2.272 278 G HA2 -0.149 3.818 3.960 0.012 0.000 0.280 278 G HA3 -0.149 3.818 3.960 0.012 0.000 0.280 278 G C -0.417 174.474 174.900 -0.014 0.000 1.067 278 G CA 0.218 45.316 45.100 -0.003 0.000 0.902 278 G HN 0.767 nan 8.290 nan 0.000 0.500 279 D N -1.272 119.115 120.400 -0.023 0.000 2.369 279 D HA 0.596 5.243 4.640 0.012 0.000 0.212 279 D C 0.925 177.208 176.300 -0.028 0.000 1.326 279 D CA 1.621 55.605 54.000 -0.028 0.000 0.933 279 D CB 0.369 41.146 40.800 -0.039 0.000 1.516 279 D HN 1.488 nan 8.370 nan 0.000 0.557 280 G N 2.587 111.375 108.800 -0.020 0.000 2.550 280 G HA2 -0.226 3.742 3.960 0.012 0.000 0.277 280 G HA3 -0.226 3.742 3.960 0.012 0.000 0.277 280 G C 0.377 175.268 174.900 -0.015 0.000 1.190 280 G CA 0.333 45.422 45.100 -0.017 0.000 0.971 280 G HN 0.900 nan 8.290 nan 0.000 0.559 281 S N 0.794 116.486 115.700 -0.014 0.000 2.843 281 S HA 0.487 4.965 4.470 0.012 0.000 0.249 281 S C 0.542 175.134 174.600 -0.012 0.000 1.047 281 S CA 0.768 58.963 58.200 -0.008 0.000 1.042 281 S CB 0.553 63.755 63.200 0.002 0.000 0.936 281 S HN 1.350 nan 8.310 nan 0.000 0.531 282 T N -0.912 113.620 114.554 -0.036 0.000 2.881 282 T HA 0.609 4.967 4.350 0.012 0.000 0.278 282 T C 0.202 174.831 174.700 -0.119 0.000 0.982 282 T CA -0.560 61.497 62.100 -0.072 0.000 0.989 282 T CB 0.887 69.694 68.868 -0.102 0.000 1.058 282 T HN 0.155 nan 8.240 nan 0.000 0.529 283 c N 1.330 119.788 118.600 -0.237 0.000 2.391 283 c HA 0.712 5.290 4.570 0.012 0.000 0.339 283 c C 0.112 173.880 174.090 -0.537 0.000 1.205 283 c CA -0.855 55.310 56.329 -0.274 0.000 1.937 283 c CB 0.734 43.167 42.510 -0.128 0.000 2.341 283 c HN 0.946 nan 8.230 nan 0.000 0.516 284 L N 2.552 123.642 121.223 -0.221 0.000 2.334 284 L HA 0.655 5.002 4.340 0.012 0.000 0.277 284 L C 0.600 177.462 176.870 -0.014 0.000 1.075 284 L CA 0.527 55.275 54.840 -0.154 0.000 0.804 284 L CB 0.762 42.843 42.059 0.037 0.000 1.174 284 L HN 0.824 nan 8.230 nan 0.000 0.438 285 G N 2.509 111.375 108.800 0.109 0.000 2.444 285 G HA2 0.399 4.366 3.960 0.012 0.000 0.268 285 G HA3 0.399 4.366 3.960 0.012 0.000 0.268 285 G C 0.728 175.811 174.900 0.304 0.000 1.203 285 G CA -0.086 45.337 45.100 0.538 0.000 0.835 285 G HN 0.993 nan 8.290 nan 0.000 0.543 286 G N 0.574 109.541 108.800 0.278 0.000 2.484 286 G HA2 0.021 3.989 3.960 0.012 0.000 0.218 286 G HA3 0.021 3.989 3.960 0.012 0.000 0.218 286 G C 0.708 175.606 174.900 -0.003 0.000 1.130 286 G CA 0.045 45.218 45.100 0.123 0.000 0.784 286 G HN 0.532 nan 8.290 nan 0.000 0.543 287 I N 0.974 121.534 120.570 -0.018 0.000 2.331 287 I HA 0.347 4.525 4.170 0.012 0.000 0.292 287 I C -0.428 175.727 176.117 0.064 0.000 0.998 287 I CA -0.422 60.779 61.300 -0.164 0.000 1.267 287 I CB 1.508 39.172 38.000 -0.560 0.000 1.386 287 I HN 0.054 nan 8.210 nan 0.000 0.476 288 Q N 3.420 123.200 119.800 -0.033 0.000 2.626 288 Q HA 0.324 4.671 4.340 0.012 0.000 0.300 288 Q C -0.786 175.183 176.000 -0.051 0.000 0.988 288 Q CA -0.777 55.048 55.803 0.037 0.000 0.761 288 Q CB 1.947 30.685 28.738 -0.001 0.000 1.494 288 Q HN 0.589 nan 8.270 nan 0.000 0.439 289 S N 0.939 116.629 115.700 -0.017 0.000 2.572 289 S HA 0.036 4.514 4.470 0.012 0.000 0.279 289 S C 0.746 175.267 174.600 -0.133 0.000 1.341 289 S CA -0.017 58.139 58.200 -0.073 0.000 1.043 289 S CB 0.166 63.349 63.200 -0.030 0.000 0.887 289 S HN 0.631 nan 8.310 nan 0.000 0.516 290 N N 2.035 120.622 118.700 -0.188 0.000 2.314 290 N HA 0.070 4.818 4.740 0.012 0.000 0.200 290 N C 0.197 175.591 175.510 -0.194 0.000 1.135 290 N CA 0.339 53.251 53.050 -0.230 0.000 0.835 290 N CB -0.271 38.013 38.487 -0.338 0.000 0.989 290 N HN 0.537 nan 8.380 nan 0.000 0.478 291 S N -1.499 114.119 115.700 -0.136 0.000 3.380 291 S HA -0.110 4.367 4.470 0.012 0.000 0.300 291 S C 1.050 175.587 174.600 -0.104 0.000 1.255 291 S CA 1.080 59.218 58.200 -0.103 0.000 0.963 291 S CB -1.871 61.276 63.200 -0.087 0.000 1.106 291 S HN 1.279 nan 8.310 nan 0.000 0.629 292 G N 0.545 109.267 108.800 -0.131 0.000 2.136 292 G HA2 -0.352 3.615 3.960 0.012 0.000 0.242 292 G HA3 -0.352 3.615 3.960 0.012 0.000 0.242 292 G C 0.578 175.404 174.900 -0.122 0.000 0.989 292 G CA 0.460 45.493 45.100 -0.113 0.000 0.682 292 G HN 1.382 nan 8.290 nan 0.000 0.522 293 I N -2.419 118.034 120.570 -0.196 0.000 2.916 293 I HA 0.354 4.531 4.170 0.012 0.000 0.267 293 I C 1.890 177.909 176.117 -0.162 0.000 1.263 293 I CA 1.201 62.375 61.300 -0.211 0.000 1.471 293 I CB -0.181 37.595 38.000 -0.373 0.000 1.089 293 I HN 1.289 nan 8.210 nan 0.000 0.468 294 G N 1.524 110.226 108.800 -0.164 0.000 2.176 294 G HA2 -0.251 3.716 3.960 0.012 0.000 0.232 294 G HA3 -0.251 3.716 3.960 0.012 0.000 0.232 294 G C 0.028 174.989 174.900 0.102 0.000 0.986 294 G CA 0.148 45.245 45.100 -0.005 0.000 0.643 294 G HN 0.773 nan 8.290 nan 0.000 0.522 295 F N -0.887 119.024 119.950 -0.065 0.000 2.713 295 F HA 0.839 5.373 4.527 0.012 0.000 0.311 295 F C -0.308 175.406 175.800 -0.143 0.000 1.141 295 F CA -1.085 56.881 58.000 -0.057 0.000 0.939 295 F CB 0.744 39.737 39.000 -0.010 0.000 1.325 295 F HN 0.074 nan 8.300 nan 0.000 0.453 296 S N 1.800 117.488 115.700 -0.021 0.000 2.617 296 S HA 0.707 5.184 4.470 0.012 0.000 0.283 296 S C -0.730 173.746 174.600 -0.208 0.000 1.189 296 S CA -0.621 57.397 58.200 -0.304 0.000 1.036 296 S CB 1.299 64.211 63.200 -0.480 0.000 1.014 296 S HN 0.457 nan 8.310 nan 0.000 0.522 297 I N 2.753 123.128 120.570 -0.325 0.000 2.354 297 I HA 0.279 4.456 4.170 0.012 0.000 0.286 297 I C -0.950 175.048 176.117 -0.198 0.000 1.007 297 I CA -0.574 60.650 61.300 -0.127 0.000 1.167 297 I CB 0.181 38.131 38.000 -0.084 0.000 1.320 297 I HN 0.516 nan 8.210 nan 0.000 0.458 298 F N 5.059 125.055 119.950 0.076 0.000 2.567 298 F HA 0.386 4.920 4.527 0.011 0.000 0.352 298 F C 1.399 177.338 175.800 0.232 0.000 1.229 298 F CA -0.133 57.910 58.000 0.072 0.000 1.228 298 F CB 0.258 39.252 39.000 -0.009 0.000 1.568 298 F HN 0.521 nan 8.300 nan 0.000 0.634 299 G N 1.135 110.105 108.800 0.283 0.000 2.508 299 G HA2 0.011 3.978 3.960 0.012 0.000 0.278 299 G HA3 0.011 3.978 3.960 0.012 0.000 0.278 299 G C 0.733 175.818 174.900 0.308 0.000 1.389 299 G CA -0.417 44.841 45.100 0.263 0.000 1.050 299 G HN 0.368 nan 8.290 nan 0.000 0.522 300 D N -0.523 120.027 120.400 0.249 0.000 2.158 300 D HA -0.143 4.504 4.640 0.012 0.000 0.197 300 D C 2.527 178.970 176.300 0.239 0.000 0.995 300 D CA 0.574 54.712 54.000 0.231 0.000 0.846 300 D CB -0.018 40.970 40.800 0.313 0.000 0.941 300 D HN 0.147 nan 8.370 nan 0.000 0.456 301 I N 0.355 121.072 120.570 0.246 0.000 2.208 301 I HA -0.254 3.923 4.170 0.012 0.000 0.245 301 I C 2.283 178.542 176.117 0.238 0.000 1.097 301 I CA 0.943 62.374 61.300 0.218 0.000 1.363 301 I CB -0.872 37.227 38.000 0.165 0.000 1.051 301 I HN -0.019 nan 8.210 nan 0.000 0.413 302 F N 1.613 121.663 119.950 0.167 0.000 2.163 302 F HA -0.098 4.436 4.527 0.012 0.000 0.297 302 F C 2.329 178.241 175.800 0.186 0.000 1.094 302 F CA 1.311 59.445 58.000 0.223 0.000 1.290 302 F CB -0.316 38.913 39.000 0.383 0.000 1.017 302 F HN -0.123 nan 8.300 nan 0.000 0.483 303 L N 0.342 121.684 121.223 0.197 0.000 2.191 303 L HA -0.199 4.149 4.340 0.012 0.000 0.212 303 L C 2.221 179.042 176.870 -0.082 0.000 1.103 303 L CA 1.228 56.082 54.840 0.024 0.000 0.769 303 L CB -0.742 41.389 42.059 0.120 0.000 0.908 303 L HN 0.074 nan 8.230 nan 0.000 0.438 304 K N -0.015 120.373 120.400 -0.020 0.000 2.360 304 K HA -0.125 4.202 4.320 0.012 0.000 0.201 304 K C 2.089 178.671 176.600 -0.030 0.000 1.046 304 K CA 1.494 57.781 56.287 0.001 0.000 0.945 304 K CB -0.066 32.486 32.500 0.088 0.000 0.750 304 K HN 0.403 nan 8.250 nan 0.000 0.464 305 S N -0.492 115.144 115.700 -0.108 0.000 2.535 305 S HA 0.087 4.564 4.470 0.012 0.000 0.214 305 S C 0.430 174.960 174.600 -0.117 0.000 0.980 305 S CA -0.362 57.774 58.200 -0.107 0.000 0.907 305 S CB 0.343 63.461 63.200 -0.138 0.000 0.790 305 S HN -0.000 nan 8.310 nan 0.000 0.510 306 Q N 0.175 119.882 119.800 -0.155 0.000 2.451 306 Q HA 0.388 4.735 4.340 0.012 0.000 0.281 306 Q C -1.903 174.075 176.000 -0.036 0.000 1.099 306 Q CA -0.694 55.057 55.803 -0.087 0.000 0.806 306 Q CB 1.651 30.309 28.738 -0.133 0.000 1.419 306 Q HN 0.443 nan 8.270 nan 0.000 0.427 307 Y N 0.762 120.964 120.300 -0.163 0.000 2.341 307 Y HA 0.453 5.010 4.550 0.011 0.000 0.340 307 Y C -0.995 174.684 175.900 -0.367 0.000 0.997 307 Y CA -0.540 57.431 58.100 -0.214 0.000 1.149 307 Y CB 0.888 39.261 38.460 -0.144 0.000 1.171 307 Y HN 0.288 nan 8.280 nan 0.000 0.494 308 V N 7.226 126.711 119.914 -0.715 0.000 2.448 308 V HA 0.412 4.539 4.120 0.012 0.000 0.295 308 V C -0.681 174.808 176.094 -1.009 0.000 1.025 308 V CA -1.042 60.718 62.300 -0.899 0.000 0.859 308 V CB 1.434 32.805 31.823 -0.753 0.000 0.988 308 V HN 0.570 nan 8.190 nan 0.000 0.431 309 V N 5.136 124.421 119.914 -1.049 0.000 2.394 309 V HA 0.453 4.580 4.120 0.012 0.000 0.282 309 V C -0.621 174.913 176.094 -0.933 0.000 1.031 309 V CA -0.325 61.491 62.300 -0.807 0.000 0.881 309 V CB 1.242 32.743 31.823 -0.536 0.000 0.982 309 V HN 0.677 nan 8.190 nan 0.000 0.451 310 F N 3.172 122.427 119.950 -1.159 0.000 2.313 310 F HA 0.407 4.941 4.527 0.011 0.000 0.369 310 F C 0.316 175.588 175.800 -0.881 0.000 1.109 310 F CA -0.674 56.429 58.000 -1.494 0.000 1.132 310 F CB 0.905 38.235 39.000 -2.783 0.000 1.291 310 F HN 0.408 nan 8.300 nan 0.000 0.496 311 D N 1.374 121.698 120.400 -0.126 0.000 2.349 311 D HA 0.129 4.777 4.640 0.012 0.000 0.232 311 D C 1.008 177.570 176.300 0.436 0.000 1.071 311 D CA -0.184 53.904 54.000 0.147 0.000 0.832 311 D CB 1.589 42.451 40.800 0.103 0.000 1.086 311 D HN 0.437 nan 8.370 nan 0.000 0.504 312 S N 2.381 118.389 115.700 0.514 0.000 2.474 312 S HA -0.087 4.390 4.470 0.012 0.000 0.235 312 S C 0.464 175.254 174.600 0.317 0.000 0.997 312 S CA 0.134 58.651 58.200 0.530 0.000 0.949 312 S CB 0.016 63.551 63.200 0.558 0.000 0.766 312 S HN 0.369 nan 8.310 nan 0.000 0.517 313 D N 1.740 122.275 120.400 0.224 0.000 2.344 313 D HA 0.529 5.177 4.640 0.012 0.000 0.253 313 D C 1.048 177.410 176.300 0.103 0.000 1.255 313 D CA 1.022 55.098 54.000 0.127 0.000 0.894 313 D CB 0.725 41.568 40.800 0.072 0.000 1.067 313 D HN 0.440 nan 8.370 nan 0.000 0.492 314 G N 3.857 112.713 108.800 0.093 0.000 3.145 314 G HA2 -0.146 3.821 3.960 0.012 0.000 0.195 314 G HA3 -0.146 3.821 3.960 0.012 0.000 0.195 314 G C -2.027 172.913 174.900 0.066 0.000 2.278 314 G CA -0.558 44.584 45.100 0.071 0.000 1.441 314 G HN 0.510 nan 8.290 nan 0.000 0.452 315 P HA 0.518 nan 4.420 nan 0.000 0.277 315 P C -0.812 176.619 177.300 0.218 0.000 1.271 315 P CA 0.125 63.353 63.100 0.214 0.000 0.795 315 P CB 1.028 32.891 31.700 0.273 0.000 1.101 316 Q N -0.713 119.264 119.800 0.295 0.000 2.522 316 Q HA 0.615 4.962 4.340 0.012 0.000 0.285 316 Q C -1.783 174.322 176.000 0.176 0.000 0.982 316 Q CA -1.011 54.930 55.803 0.229 0.000 0.805 316 Q CB 1.063 29.896 28.738 0.159 0.000 1.457 316 Q HN 0.265 nan 8.270 nan 0.000 0.394 317 L N 0.836 122.066 121.223 0.010 0.000 2.334 317 L HA 0.828 5.175 4.340 0.012 0.000 0.276 317 L C 0.067 176.590 176.870 -0.578 0.000 1.014 317 L CA -0.836 53.730 54.840 -0.456 0.000 0.815 317 L CB 2.087 43.738 42.059 -0.679 0.000 1.268 317 L HN 0.897 nan 8.230 nan 0.000 0.428 318 G N 1.759 109.947 108.800 -1.020 0.000 2.416 318 G HA2 0.734 4.701 3.960 0.012 0.000 0.329 318 G HA3 0.734 4.701 3.960 0.012 0.000 0.329 318 G C -1.435 172.672 174.900 -1.323 0.000 1.173 318 G CA -0.231 44.051 45.100 -1.362 0.000 0.929 318 G HN 0.286 nan 8.290 nan 0.000 0.475 319 F N 0.302 119.753 119.950 -0.832 0.000 2.588 319 F HA 0.805 5.339 4.527 0.011 0.000 0.310 319 F C 0.321 175.612 175.800 -0.848 0.000 1.082 319 F CA -0.573 57.008 58.000 -0.700 0.000 0.929 319 F CB 2.894 41.581 39.000 -0.522 0.000 1.254 319 F HN 0.783 nan 8.300 nan 0.000 0.455 320 A N 2.040 124.629 122.820 -0.385 0.000 2.608 320 A HA 0.801 5.128 4.320 0.012 0.000 0.292 320 A C -3.229 174.359 177.584 0.007 0.000 1.066 320 A CA -1.716 50.137 52.037 -0.307 0.000 0.676 320 A CB 1.575 20.324 19.000 -0.419 0.000 1.277 320 A HN 0.328 nan 8.150 nan 0.000 0.413 321 P HA 0.239 nan 4.420 nan 0.000 0.271 321 P C -0.626 176.734 177.300 0.100 0.000 1.216 321 P CA 0.099 63.268 63.100 0.115 0.000 0.771 321 P CB 0.406 32.175 31.700 0.115 0.000 0.864 322 Q N 1.230 121.071 119.800 0.069 0.000 2.361 322 Q HA 0.336 4.684 4.340 0.012 0.000 0.276 322 Q C 0.510 176.530 176.000 0.034 0.000 1.022 322 Q CA -0.132 55.710 55.803 0.064 0.000 0.898 322 Q CB 0.565 29.329 28.738 0.043 0.000 1.246 322 Q HN 0.516 nan 8.270 nan 0.000 0.410 323 A N 0.000 122.820 122.820 0.001 0.000 2.254 323 A HA 0.000 4.327 4.320 0.012 0.000 0.244 323 A CA 0.000 52.022 52.037 -0.025 0.000 0.836 323 A CB 0.000 18.953 19.000 -0.079 0.000 0.831 323 A HN 0.000 nan 8.150 nan 0.000 0.486