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 1n31_1_A DATA FIRST_RESID 8 DATA SEQUENCE TPDRHQFPGL ANKTYFNFGG QGILPTVALE AITAMYGYLQ ENGPFSIAAN DATA SEQUENCE QHIQQLIAQL RQALAETFNV DPNTITITDN VTTGCDIVLW GLDWHQGDEI DATA SEQUENCE LLTDCEHPGI IAIVQAIAAR FGITYRFFPV AATLNQGDAA AVLANHLGPK DATA SEQUENCE TRLVILSHLL WNTGQVLPLA EIMAVCRRHQ GNYPVRVLVD GAQSAGSLPL DATA SEQUENCE DFSRLEVDYY AFTGHAWFAG PAGVGGLYIH GDCLGEINPT YVGWRSITYG DATA SEQUENCE AKGEPTGWAE GGKRFEVATS AYPQYAGLLA ALQLHQRQGT AEERYQAICQ DATA SEQUENCE RSEFLWRGLN QLPHVHCLAT SAPQAGLVSF TVDSPLGHRA IVQKLEEQRI DATA SEQUENCE YLRTIADPDC IRACCHYITD EEEINHLLAR LADFGP 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 8 T HA 0.000 nan 4.350 nan 0.000 0.228 8 T C 0.000 174.715 174.700 0.025 0.000 1.109 8 T CA 0.000 62.102 62.100 0.004 0.000 1.349 8 T CB 0.000 68.863 68.868 -0.008 0.000 0.612 9 P HA 0.387 nan 4.420 nan 0.000 0.275 9 P C -0.940 176.391 177.300 0.051 0.000 1.227 9 P CA -0.182 62.995 63.100 0.127 0.000 0.781 9 P CB 0.906 32.720 31.700 0.190 0.000 0.906 10 D N 2.219 122.675 120.400 0.094 0.000 2.522 10 D HA 0.080 4.720 4.640 -0.001 0.000 0.218 10 D C 1.214 177.560 176.300 0.076 0.000 1.149 10 D CA -0.251 53.760 54.000 0.018 0.000 0.981 10 D CB 0.163 40.992 40.800 0.048 0.000 1.041 10 D HN 0.209 nan 8.370 nan 0.000 0.518 11 R N 0.749 121.229 120.500 -0.033 0.000 2.152 11 R HA -0.115 4.224 4.340 -0.001 0.000 0.232 11 R C 1.315 177.741 176.300 0.210 0.000 1.117 11 R CA 1.044 57.188 56.100 0.074 0.000 0.981 11 R CB -0.079 30.213 30.300 -0.012 0.000 0.870 11 R HN 0.632 nan 8.270 nan 0.000 0.451 12 H N -0.233 118.901 119.070 0.107 0.000 2.491 12 H HA -0.042 4.513 4.556 -0.001 0.000 0.290 12 H C 1.758 177.104 175.328 0.029 0.000 1.050 12 H CA 0.196 56.280 56.048 0.060 0.000 1.309 12 H CB 0.277 30.057 29.762 0.031 0.000 1.392 12 H HN 0.137 nan 8.280 nan 0.000 0.554 13 Q N 0.247 120.120 119.800 0.122 0.000 2.364 13 Q HA -0.051 4.288 4.340 -0.001 0.000 0.207 13 Q C -0.258 175.522 176.000 -0.367 0.000 0.970 13 Q CA 0.811 56.524 55.803 -0.150 0.000 0.888 13 Q CB 0.237 28.804 28.738 -0.286 0.000 0.951 13 Q HN 0.439 nan 8.270 nan 0.000 0.469 14 F N 1.519 121.475 119.950 0.011 0.000 2.371 14 F HA 0.253 4.780 4.527 -0.001 0.000 0.343 14 F C -1.421 174.375 175.800 -0.006 0.000 1.150 14 F CA -2.328 55.666 58.000 -0.009 0.000 1.220 14 F CB 1.139 40.125 39.000 -0.024 0.000 1.475 14 F HN -0.084 nan 8.300 nan 0.000 0.521 15 P HA -0.168 nan 4.420 nan 0.000 0.218 15 P C 1.678 178.997 177.300 0.033 0.000 1.146 15 P CA 1.365 64.497 63.100 0.054 0.000 0.813 15 P CB 0.255 31.961 31.700 0.010 0.000 0.778 16 G N 0.131 108.942 108.800 0.017 0.000 2.470 16 G HA2 -0.173 3.786 3.960 -0.001 0.000 0.220 16 G HA3 -0.173 3.786 3.960 -0.001 0.000 0.220 16 G C 1.630 176.487 174.900 -0.071 0.000 1.121 16 G CA 0.161 45.223 45.100 -0.064 0.000 0.766 16 G HN 0.247 nan 8.290 nan 0.000 0.553 17 L N 0.686 121.911 121.223 0.003 0.000 2.083 17 L HA 0.066 4.405 4.340 -0.001 0.000 0.209 17 L C 2.289 179.175 176.870 0.028 0.000 1.083 17 L CA 0.350 55.199 54.840 0.014 0.000 0.752 17 L CB -0.507 41.584 42.059 0.054 0.000 0.899 17 L HN 0.258 nan 8.230 nan 0.000 0.433 18 A N 1.135 123.976 122.820 0.036 0.000 2.466 18 A HA 0.078 4.397 4.320 -0.001 0.000 0.238 18 A C 0.950 178.554 177.584 0.033 0.000 1.074 18 A CA 0.249 52.308 52.037 0.036 0.000 0.774 18 A CB -0.063 18.955 19.000 0.031 0.000 1.015 18 A HN 0.694 nan 8.150 nan 0.000 0.498 19 N N -0.680 118.042 118.700 0.038 0.000 2.693 19 N HA -0.264 4.475 4.740 -0.001 0.000 0.249 19 N C -0.317 175.249 175.510 0.094 0.000 1.119 19 N CA 1.844 54.924 53.050 0.051 0.000 0.717 19 N CB -2.123 36.390 38.487 0.042 0.000 1.071 19 N HN 1.145 nan 8.380 nan 0.000 0.555 20 K N -3.383 117.087 120.400 0.116 0.000 2.658 20 K HA 0.518 4.837 4.320 -0.001 0.000 0.293 20 K C -1.558 175.173 176.600 0.219 0.000 1.026 20 K CA -0.919 55.501 56.287 0.222 0.000 0.871 20 K CB 0.709 33.374 32.500 0.275 0.000 1.524 20 K HN -0.087 nan 8.250 nan 0.000 0.400 21 T N 1.783 116.533 114.554 0.328 0.000 3.060 21 T HA 0.209 4.558 4.350 -0.001 0.000 0.367 21 T C -1.640 173.236 174.700 0.292 0.000 1.229 21 T CA -0.380 61.886 62.100 0.277 0.000 1.104 21 T CB -0.361 68.762 68.868 0.426 0.000 1.083 21 T HN 0.441 nan 8.240 nan 0.000 0.524 22 Y N 2.084 122.325 120.300 -0.097 0.000 2.327 22 Y HA 0.446 4.995 4.550 -0.001 0.000 0.336 22 Y C -0.240 175.357 175.900 -0.505 0.000 1.035 22 Y CA -0.789 57.178 58.100 -0.222 0.000 1.165 22 Y CB 0.481 38.694 38.460 -0.411 0.000 1.181 22 Y HN 0.631 nan 8.280 nan 0.000 0.494 23 F N 3.496 123.189 119.950 -0.427 0.000 2.815 23 F HA 0.264 4.790 4.527 -0.001 0.000 0.335 23 F C 0.400 175.884 175.800 -0.527 0.000 1.179 23 F CA -0.310 57.539 58.000 -0.251 0.000 1.204 23 F CB 0.342 39.347 39.000 0.009 0.000 1.050 23 F HN 0.467 nan 8.300 nan 0.000 0.510 24 N N -0.150 117.824 118.700 -1.209 0.000 2.328 24 N HA 0.156 4.895 4.740 -0.001 0.000 0.247 24 N C 1.183 176.315 175.510 -0.630 0.000 1.165 24 N CA 0.046 52.582 53.050 -0.857 0.000 0.873 24 N CB -0.192 37.811 38.487 -0.807 0.000 1.125 24 N HN 0.180 nan 8.380 nan 0.000 0.513 25 F N 0.490 120.223 119.950 -0.360 0.000 2.154 25 F HA -0.112 4.414 4.527 -0.002 0.000 0.301 25 F C 2.481 177.830 175.800 -0.753 0.000 1.087 25 F CA 1.216 58.936 58.000 -0.468 0.000 1.274 25 F CB -0.553 37.964 39.000 -0.805 0.000 1.009 25 F HN 0.183 nan 8.300 nan 0.000 0.485 26 G N -0.556 107.930 108.800 -0.523 0.000 2.509 26 G HA2 -0.013 3.946 3.960 -0.001 0.000 0.218 26 G HA3 -0.013 3.946 3.960 -0.001 0.000 0.218 26 G C 1.851 176.703 174.900 -0.081 0.000 1.124 26 G CA 0.790 45.726 45.100 -0.273 0.000 0.776 26 G HN 0.523 nan 8.290 nan 0.000 0.547 27 G N -1.118 107.640 108.800 -0.069 0.000 2.524 27 G HA2 0.322 4.282 3.960 -0.001 0.000 0.210 27 G HA3 0.322 4.282 3.960 -0.001 0.000 0.210 27 G C 0.517 175.455 174.900 0.063 0.000 1.187 27 G CA 0.451 45.576 45.100 0.043 0.000 0.825 27 G HN 0.506 nan 8.290 nan 0.000 0.558 28 Q N -0.871 118.967 119.800 0.063 0.000 2.327 28 Q HA 0.495 4.834 4.340 -0.001 0.000 0.265 28 Q C -0.605 175.472 176.000 0.129 0.000 0.993 28 Q CA -0.606 55.282 55.803 0.142 0.000 0.885 28 Q CB 1.557 30.442 28.738 0.245 0.000 1.379 28 Q HN 0.344 nan 8.270 nan 0.000 0.408 29 G N 2.656 111.540 108.800 0.141 0.000 2.572 29 G HA2 0.437 4.396 3.960 -0.001 0.000 0.261 29 G HA3 0.437 4.396 3.960 -0.001 0.000 0.261 29 G C -0.173 174.806 174.900 0.131 0.000 1.197 29 G CA -0.626 44.613 45.100 0.231 0.000 0.870 29 G HN 0.643 nan 8.290 nan 0.000 0.548 30 I N 0.468 121.101 120.570 0.105 0.000 2.533 30 I HA 0.027 4.196 4.170 -0.001 0.000 0.284 30 I C 0.262 176.528 176.117 0.247 0.000 1.109 30 I CA -0.367 60.937 61.300 0.006 0.000 1.412 30 I CB 1.157 39.136 38.000 -0.035 0.000 1.396 30 I HN 0.195 nan 8.210 nan 0.000 0.543 31 L N 10.818 132.117 121.223 0.127 0.000 2.418 31 L HA 0.305 4.645 4.340 -0.001 0.000 0.274 31 L C -1.999 174.894 176.870 0.039 0.000 1.135 31 L CA -1.147 53.764 54.840 0.120 0.000 0.870 31 L CB 0.127 42.224 42.059 0.063 0.000 1.154 31 L HN 0.356 nan 8.230 nan 0.000 0.462 32 P HA 0.103 nan 4.420 nan 0.000 0.275 32 P C 0.339 177.496 177.300 -0.239 0.000 1.228 32 P CA -0.288 62.540 63.100 -0.454 0.000 0.786 32 P CB 0.787 32.049 31.700 -0.730 0.000 0.927 33 T N 1.537 115.950 114.554 -0.235 0.000 2.665 33 T HA -0.153 4.196 4.350 -0.001 0.000 0.268 33 T C 1.705 176.346 174.700 -0.099 0.000 1.035 33 T CA 2.468 64.493 62.100 -0.125 0.000 1.151 33 T CB -0.953 67.852 68.868 -0.105 0.000 0.862 33 T HN 0.443 nan 8.240 nan 0.000 0.438 34 V N 0.826 120.661 119.914 -0.132 0.000 2.568 34 V HA -0.088 4.031 4.120 -0.001 0.000 0.253 34 V C 2.577 178.638 176.094 -0.056 0.000 1.072 34 V CA 1.531 63.778 62.300 -0.088 0.000 1.084 34 V CB -1.566 30.193 31.823 -0.106 0.000 0.676 34 V HN 0.475 nan 8.190 nan 0.000 0.469 35 A N 0.472 123.255 122.820 -0.062 0.000 1.898 35 A HA 0.018 4.337 4.320 -0.001 0.000 0.214 35 A C 2.113 179.706 177.584 0.015 0.000 1.183 35 A CA 1.688 53.719 52.037 -0.010 0.000 0.622 35 A CB -0.601 18.405 19.000 0.010 0.000 0.824 35 A HN 0.527 nan 8.150 nan 0.000 0.444 36 L N 0.291 121.518 121.223 0.006 0.000 2.046 36 L HA -0.157 4.182 4.340 -0.001 0.000 0.208 36 L C 2.179 179.072 176.870 0.038 0.000 1.077 36 L CA 2.304 57.161 54.840 0.029 0.000 0.747 36 L CB -0.612 41.456 42.059 0.015 0.000 0.896 36 L HN 0.524 nan 8.230 nan 0.000 0.432 37 E N -0.665 119.546 120.200 0.017 0.000 2.058 37 E HA -0.240 4.109 4.350 -0.001 0.000 0.194 37 E C 2.178 178.803 176.600 0.041 0.000 0.997 37 E CA 1.243 57.658 56.400 0.026 0.000 0.801 37 E CB -0.339 29.365 29.700 0.006 0.000 0.746 37 E HN 0.640 nan 8.360 nan 0.000 0.450 38 A N 0.893 123.731 122.820 0.030 0.000 1.933 38 A HA -0.173 4.146 4.320 -0.001 0.000 0.218 38 A C 2.136 179.746 177.584 0.044 0.000 1.175 38 A CA 1.063 53.121 52.037 0.035 0.000 0.628 38 A CB -0.531 18.483 19.000 0.023 0.000 0.814 38 A HN 0.153 nan 8.150 nan 0.000 0.444 39 I N -0.712 119.890 120.570 0.053 0.000 2.202 39 I HA -0.205 3.965 4.170 -0.001 0.000 0.242 39 I C 2.581 178.768 176.117 0.117 0.000 1.091 39 I CA 1.759 63.091 61.300 0.052 0.000 1.368 39 I CB -0.515 37.545 38.000 0.099 0.000 1.058 39 I HN 0.242 nan 8.210 nan 0.000 0.410 40 T N 0.702 115.356 114.554 0.167 0.000 2.777 40 T HA -0.123 4.226 4.350 -0.001 0.000 0.266 40 T C 2.031 176.842 174.700 0.185 0.000 1.040 40 T CA 1.339 63.572 62.100 0.222 0.000 1.141 40 T CB -0.303 68.647 68.868 0.137 0.000 0.868 40 T HN 0.456 nan 8.240 nan 0.000 0.444 41 A N 1.315 124.208 122.820 0.122 0.000 1.933 41 A HA -0.087 4.232 4.320 -0.001 0.000 0.218 41 A C 2.227 179.896 177.584 0.141 0.000 1.175 41 A CA 1.817 53.925 52.037 0.118 0.000 0.628 41 A CB -0.641 18.415 19.000 0.092 0.000 0.814 41 A HN 0.420 nan 8.150 nan 0.000 0.444 42 M N -1.459 118.198 119.600 0.094 0.000 2.175 42 M HA -0.072 4.408 4.480 -0.001 0.000 0.264 42 M C 1.782 178.131 176.300 0.082 0.000 1.063 42 M CA 1.515 56.855 55.300 0.067 0.000 1.119 42 M CB -0.750 31.821 32.600 -0.048 0.000 1.377 42 M HN 0.477 nan 8.290 nan 0.000 0.415 43 Y N -0.757 119.613 120.300 0.116 0.000 2.224 43 Y HA -0.081 4.468 4.550 -0.002 0.000 0.289 43 Y C 2.336 178.287 175.900 0.084 0.000 1.146 43 Y CA 1.148 59.305 58.100 0.095 0.000 1.182 43 Y CB -0.742 37.757 38.460 0.065 0.000 0.983 43 Y HN 0.394 nan 8.280 nan 0.000 0.524 44 G N -1.443 107.501 108.800 0.239 0.000 2.422 44 G HA2 -0.311 3.648 3.960 -0.001 0.000 0.218 44 G HA3 -0.311 3.648 3.960 -0.001 0.000 0.218 44 G C 1.385 176.341 174.900 0.093 0.000 1.140 44 G CA 0.671 45.854 45.100 0.137 0.000 0.775 44 G HN 0.460 nan 8.290 nan 0.000 0.545 45 Y N 1.060 121.364 120.300 0.007 0.000 2.200 45 Y HA 0.066 4.615 4.550 -0.001 0.000 0.290 45 Y C 2.518 178.381 175.900 -0.062 0.000 1.137 45 Y CA 1.100 59.151 58.100 -0.081 0.000 1.163 45 Y CB -0.112 38.230 38.460 -0.198 0.000 0.988 45 Y HN 0.090 nan 8.280 nan 0.000 0.518 46 L N 0.057 121.394 121.223 0.191 0.000 2.093 46 L HA -0.232 4.107 4.340 -0.001 0.000 0.208 46 L C 2.625 179.525 176.870 0.049 0.000 1.085 46 L CA 1.839 56.766 54.840 0.145 0.000 0.755 46 L CB -0.649 41.529 42.059 0.199 0.000 0.904 46 L HN 0.307 nan 8.230 nan 0.000 0.435 47 Q N 0.371 120.204 119.800 0.056 0.000 2.079 47 Q HA -0.268 4.071 4.340 -0.001 0.000 0.200 47 Q C 2.080 178.054 176.000 -0.043 0.000 0.974 47 Q CA 1.839 57.656 55.803 0.025 0.000 0.840 47 Q CB 0.123 28.885 28.738 0.040 0.000 0.898 47 Q HN 0.362 nan 8.270 nan 0.000 0.430 48 E N 0.375 120.511 120.200 -0.107 0.000 2.107 48 E HA -0.106 4.243 4.350 -0.001 0.000 0.191 48 E C 0.989 177.456 176.600 -0.222 0.000 0.982 48 E CA 1.489 57.791 56.400 -0.163 0.000 0.809 48 E CB 0.124 29.699 29.700 -0.209 0.000 0.756 48 E HN 0.400 nan 8.360 nan 0.000 0.459 49 N N -1.107 117.396 118.700 -0.327 0.000 2.184 49 N HA 0.190 4.929 4.740 -0.001 0.000 0.206 49 N C 0.434 175.858 175.510 -0.144 0.000 1.151 49 N CA 0.663 53.523 53.050 -0.316 0.000 0.878 49 N CB 1.732 39.828 38.487 -0.652 0.000 1.014 49 N HN 0.232 nan 8.380 nan 0.000 0.512 50 G N 1.477 110.234 108.800 -0.071 0.000 3.517 50 G HA2 0.104 4.063 3.960 -0.001 0.000 0.173 50 G HA3 0.104 4.063 3.960 -0.001 0.000 0.173 50 G C -1.796 173.136 174.900 0.053 0.000 1.340 50 G CA 0.005 45.112 45.100 0.012 0.000 1.228 50 G HN -0.050 nan 8.290 nan 0.000 0.745 51 P HA 0.165 nan 4.420 nan 0.000 0.233 51 P C -0.401 176.994 177.300 0.159 0.000 1.167 51 P CA 0.501 63.681 63.100 0.133 0.000 0.770 51 P CB 0.292 32.090 31.700 0.163 0.000 0.837 52 F N 1.822 121.794 119.950 0.037 0.000 2.427 52 F HA 0.454 4.980 4.527 -0.002 0.000 0.348 52 F C -0.100 175.702 175.800 0.003 0.000 1.125 52 F CA 0.025 58.038 58.000 0.021 0.000 0.989 52 F CB 1.249 40.251 39.000 0.003 0.000 1.165 52 F HN -0.063 nan 8.300 nan 0.000 0.442 53 S N 5.160 120.681 115.700 -0.299 0.000 2.663 53 S HA 0.331 4.800 4.470 -0.001 0.000 0.264 53 S C 0.192 174.671 174.600 -0.202 0.000 1.112 53 S CA -1.018 57.102 58.200 -0.132 0.000 0.823 53 S CB 0.372 63.558 63.200 -0.024 0.000 1.111 53 S HN 0.331 nan 8.310 nan 0.000 0.476 54 I N 1.360 121.869 120.570 -0.102 0.000 2.099 54 I HA -0.103 4.067 4.170 -0.001 0.000 0.239 54 I C 3.049 179.135 176.117 -0.053 0.000 1.066 54 I CA 2.437 63.687 61.300 -0.084 0.000 1.324 54 I CB -2.246 35.730 38.000 -0.040 0.000 1.037 54 I HN 0.901 nan 8.210 nan 0.000 0.401 55 A N 0.884 123.695 122.820 -0.014 0.000 1.902 55 A HA -0.102 4.217 4.320 -0.001 0.000 0.217 55 A C 2.569 180.225 177.584 0.120 0.000 1.181 55 A CA 2.207 54.275 52.037 0.051 0.000 0.623 55 A CB -0.852 18.174 19.000 0.042 0.000 0.818 55 A HN 0.447 nan 8.150 nan 0.000 0.443 56 A N 0.168 123.031 122.820 0.073 0.000 1.898 56 A HA -0.171 4.148 4.320 -0.001 0.000 0.216 56 A C 1.888 179.475 177.584 0.005 0.000 1.181 56 A CA 1.768 53.884 52.037 0.132 0.000 0.620 56 A CB -0.622 18.409 19.000 0.053 0.000 0.819 56 A HN 0.525 nan 8.150 nan 0.000 0.442 57 N N -0.306 118.310 118.700 -0.140 0.000 2.223 57 N HA -0.176 4.563 4.740 -0.001 0.000 0.185 57 N C 1.838 177.281 175.510 -0.111 0.000 1.016 57 N CA 1.509 54.439 53.050 -0.200 0.000 0.863 57 N CB -0.435 37.858 38.487 -0.324 0.000 0.983 57 N HN 0.797 nan 8.380 nan 0.000 0.429 58 Q N -0.155 119.614 119.800 -0.051 0.000 2.049 58 Q HA -0.177 4.162 4.340 -0.001 0.000 0.198 58 Q C 1.823 177.808 176.000 -0.026 0.000 0.971 58 Q CA 1.293 57.080 55.803 -0.027 0.000 0.833 58 Q CB -0.157 28.583 28.738 0.004 0.000 0.896 58 Q HN 0.455 nan 8.270 nan 0.000 0.434 59 H N 0.129 119.130 119.070 -0.114 0.000 2.387 59 H HA -0.089 4.466 4.556 -0.001 0.000 0.299 59 H C 1.790 176.985 175.328 -0.222 0.000 1.099 59 H CA 2.081 57.996 56.048 -0.221 0.000 1.315 59 H CB -0.029 29.480 29.762 -0.420 0.000 1.380 59 H HN 0.295 nan 8.280 nan 0.000 0.513 60 I N -0.046 120.437 120.570 -0.145 0.000 2.202 60 I HA -0.259 3.910 4.170 -0.001 0.000 0.242 60 I C 2.425 178.402 176.117 -0.232 0.000 1.091 60 I CA 1.220 62.350 61.300 -0.283 0.000 1.368 60 I CB -0.292 37.411 38.000 -0.495 0.000 1.058 60 I HN 0.387 nan 8.210 nan 0.000 0.410 61 Q N 0.283 119.987 119.800 -0.159 0.000 2.135 61 Q HA -0.276 4.063 4.340 -0.001 0.000 0.204 61 Q C 2.225 178.176 176.000 -0.082 0.000 0.981 61 Q CA 1.541 57.294 55.803 -0.083 0.000 0.856 61 Q CB -0.164 28.549 28.738 -0.040 0.000 0.902 61 Q HN 0.622 nan 8.270 nan 0.000 0.425 62 Q N 0.150 119.873 119.800 -0.128 0.000 2.079 62 Q HA -0.152 4.188 4.340 -0.001 0.000 0.200 62 Q C 2.182 178.088 176.000 -0.156 0.000 0.974 62 Q CA 0.868 56.588 55.803 -0.139 0.000 0.840 62 Q CB -0.148 28.482 28.738 -0.181 0.000 0.898 62 Q HN 0.241 nan 8.270 nan 0.000 0.430 63 L N 0.907 122.000 121.223 -0.217 0.000 2.017 63 L HA -0.168 4.171 4.340 -0.001 0.000 0.208 63 L C 1.983 178.842 176.870 -0.019 0.000 1.073 63 L CA 1.633 56.382 54.840 -0.152 0.000 0.745 63 L CB -0.384 41.578 42.059 -0.161 0.000 0.894 63 L HN 0.178 nan 8.230 nan 0.000 0.432 64 I N -0.181 120.406 120.570 0.027 0.000 2.208 64 I HA -0.319 3.850 4.170 -0.001 0.000 0.245 64 I C 2.603 178.731 176.117 0.019 0.000 1.097 64 I CA 1.256 62.612 61.300 0.094 0.000 1.363 64 I CB -0.720 37.355 38.000 0.125 0.000 1.051 64 I HN 0.408 nan 8.210 nan 0.000 0.413 65 A N 0.153 122.970 122.820 -0.005 0.000 1.902 65 A HA -0.242 4.077 4.320 -0.001 0.000 0.217 65 A C 2.260 179.833 177.584 -0.019 0.000 1.181 65 A CA 1.481 53.513 52.037 -0.009 0.000 0.623 65 A CB -0.562 18.428 19.000 -0.016 0.000 0.818 65 A HN 0.468 nan 8.150 nan 0.000 0.443 66 Q N -1.186 118.593 119.800 -0.036 0.000 2.084 66 Q HA -0.138 4.201 4.340 -0.001 0.000 0.202 66 Q C 2.081 178.060 176.000 -0.036 0.000 0.978 66 Q CA 1.427 57.205 55.803 -0.041 0.000 0.844 66 Q CB -0.295 28.407 28.738 -0.060 0.000 0.898 66 Q HN 0.592 nan 8.270 nan 0.000 0.426 67 L N 0.800 122.003 121.223 -0.034 0.000 2.056 67 L HA -0.127 4.212 4.340 -0.001 0.000 0.207 67 L C 2.298 179.148 176.870 -0.034 0.000 1.078 67 L CA 1.688 56.498 54.840 -0.049 0.000 0.749 67 L CB -0.387 41.619 42.059 -0.088 0.000 0.901 67 L HN 0.019 nan 8.230 nan 0.000 0.433 68 R N -0.961 119.528 120.500 -0.018 0.000 2.105 68 R HA -0.241 4.098 4.340 -0.001 0.000 0.239 68 R C 2.338 178.659 176.300 0.035 0.000 1.135 68 R CA 1.803 57.917 56.100 0.023 0.000 0.967 68 R CB -0.157 30.160 30.300 0.028 0.000 0.861 68 R HN 0.506 nan 8.270 nan 0.000 0.442 69 Q N 0.001 119.806 119.800 0.008 0.000 2.083 69 Q HA -0.001 4.338 4.340 -0.001 0.000 0.198 69 Q C 1.765 177.754 176.000 -0.018 0.000 0.969 69 Q CA 1.903 57.708 55.803 0.003 0.000 0.838 69 Q CB -0.185 28.548 28.738 -0.009 0.000 0.900 69 Q HN 0.384 nan 8.270 nan 0.000 0.436 70 A N 0.161 122.958 122.820 -0.039 0.000 1.933 70 A HA -0.091 4.228 4.320 -0.001 0.000 0.218 70 A C 2.063 179.578 177.584 -0.115 0.000 1.175 70 A CA 1.281 53.272 52.037 -0.078 0.000 0.628 70 A CB -0.647 18.302 19.000 -0.085 0.000 0.814 70 A HN 0.450 nan 8.150 nan 0.000 0.444 71 L N -0.985 120.202 121.223 -0.060 0.000 2.072 71 L HA -0.127 4.212 4.340 -0.001 0.000 0.205 71 L C 3.117 180.025 176.870 0.064 0.000 1.079 71 L CA 0.898 55.724 54.840 -0.024 0.000 0.752 71 L CB -0.563 41.604 42.059 0.181 0.000 0.906 71 L HN 0.420 nan 8.230 nan 0.000 0.436 72 A N 0.264 123.145 122.820 0.102 0.000 1.883 72 A HA -0.256 4.063 4.320 -0.001 0.000 0.217 72 A C 2.147 179.745 177.584 0.024 0.000 1.186 72 A CA 1.959 54.070 52.037 0.124 0.000 0.624 72 A CB -0.535 18.521 19.000 0.094 0.000 0.822 72 A HN 0.474 nan 8.150 nan 0.000 0.444 73 E N -0.966 119.206 120.200 -0.046 0.000 2.153 73 E HA -0.122 4.227 4.350 -0.001 0.000 0.194 73 E C 2.032 178.517 176.600 -0.192 0.000 0.988 73 E CA 1.419 57.762 56.400 -0.095 0.000 0.811 73 E CB -0.367 29.280 29.700 -0.087 0.000 0.746 73 E HN 0.608 nan 8.360 nan 0.000 0.466 74 T N 0.577 114.943 114.554 -0.313 0.000 2.720 74 T HA -0.151 4.198 4.350 -0.001 0.000 0.268 74 T C 1.125 175.381 174.700 -0.741 0.000 1.037 74 T CA 1.215 62.972 62.100 -0.573 0.000 1.144 74 T CB -0.204 68.136 68.868 -0.879 0.000 0.864 74 T HN 0.158 nan 8.240 nan 0.000 0.444 75 F N 0.618 120.341 119.950 -0.378 0.000 2.664 75 F HA 0.382 4.908 4.527 -0.002 0.000 0.303 75 F C 0.980 176.503 175.800 -0.462 0.000 1.092 75 F CA -0.649 56.958 58.000 -0.656 0.000 1.305 75 F CB -0.254 38.146 39.000 -0.999 0.000 1.054 75 F HN -0.012 nan 8.300 nan 0.000 0.565 76 N N 1.394 120.011 118.700 -0.140 0.000 2.727 76 N HA -0.176 4.563 4.740 -0.001 0.000 0.251 76 N C -0.820 174.684 175.510 -0.009 0.000 1.040 76 N CA 0.834 53.838 53.050 -0.077 0.000 0.712 76 N CB -1.097 37.333 38.487 -0.096 0.000 0.912 76 N HN 0.267 nan 8.380 nan 0.000 0.545 77 V N -3.534 116.409 119.914 0.048 0.000 3.156 77 V HA 0.653 4.773 4.120 -0.001 0.000 0.311 77 V C 0.232 176.393 176.094 0.111 0.000 1.208 77 V CA -1.102 61.269 62.300 0.119 0.000 1.063 77 V CB 1.801 33.780 31.823 0.259 0.000 1.098 77 V HN 0.160 nan 8.190 nan 0.000 0.452 78 D N 0.536 121.006 120.400 0.117 0.000 2.302 78 D HA 0.369 5.008 4.640 -0.001 0.000 0.248 78 D C -1.871 174.489 176.300 0.100 0.000 1.094 78 D CA -1.550 52.498 54.000 0.079 0.000 0.897 78 D CB 2.299 43.127 40.800 0.047 0.000 1.200 78 D HN 0.343 nan 8.370 nan 0.000 0.429 79 P HA -0.129 nan 4.420 nan 0.000 0.217 79 P C 0.582 177.927 177.300 0.076 0.000 1.148 79 P CA 1.195 64.342 63.100 0.077 0.000 0.834 79 P CB 0.239 31.967 31.700 0.048 0.000 0.783 80 N N -1.717 117.016 118.700 0.055 0.000 2.364 80 N HA -0.104 4.635 4.740 -0.001 0.000 0.183 80 N C 1.348 176.880 175.510 0.036 0.000 1.022 80 N CA 1.583 54.655 53.050 0.037 0.000 0.883 80 N CB -0.623 37.874 38.487 0.017 0.000 0.965 80 N HN 0.284 nan 8.380 nan 0.000 0.438 81 T N -2.287 112.299 114.554 0.053 0.000 3.129 81 T HA 0.180 4.529 4.350 -0.001 0.000 0.251 81 T C 0.455 175.205 174.700 0.084 0.000 1.117 81 T CA 0.017 62.115 62.100 -0.003 0.000 1.034 81 T CB 0.059 68.907 68.868 -0.032 0.000 0.968 81 T HN -0.105 nan 8.240 nan 0.000 0.526 82 I N 2.588 123.255 120.570 0.161 0.000 2.336 82 I HA 0.378 4.547 4.170 -0.001 0.000 0.292 82 I C -0.040 176.166 176.117 0.150 0.000 0.991 82 I CA -0.384 61.045 61.300 0.216 0.000 1.227 82 I CB 1.031 39.184 38.000 0.256 0.000 1.366 82 I HN 0.083 nan 8.210 nan 0.000 0.466 83 T N 7.134 121.771 114.554 0.138 0.000 2.855 83 T HA 0.617 4.966 4.350 -0.001 0.000 0.281 83 T C 0.165 174.887 174.700 0.036 0.000 1.007 83 T CA -0.381 61.778 62.100 0.098 0.000 1.009 83 T CB 1.720 70.661 68.868 0.122 0.000 0.983 83 T HN 0.250 nan 8.240 nan 0.000 0.455 84 I N 3.410 123.987 120.570 0.011 0.000 2.331 84 I HA 0.416 4.585 4.170 -0.001 0.000 0.292 84 I C 0.983 177.082 176.117 -0.030 0.000 0.998 84 I CA -0.341 60.926 61.300 -0.055 0.000 1.267 84 I CB 1.458 39.374 38.000 -0.140 0.000 1.386 84 I HN 0.760 nan 8.210 nan 0.000 0.476 85 T N 0.070 114.590 114.554 -0.057 0.000 2.676 85 T HA 0.367 4.716 4.350 -0.001 0.000 0.269 85 T C 0.133 174.849 174.700 0.027 0.000 0.952 85 T CA -0.627 61.463 62.100 -0.016 0.000 1.040 85 T CB 1.699 70.526 68.868 -0.069 0.000 1.352 85 T HN 0.400 nan 8.240 nan 0.000 0.554 86 D N 0.562 120.983 120.400 0.035 0.000 2.407 86 D HA 0.238 4.877 4.640 -0.001 0.000 0.208 86 D C 0.002 176.335 176.300 0.054 0.000 1.083 86 D CA 0.324 54.363 54.000 0.064 0.000 0.844 86 D CB 0.114 40.946 40.800 0.053 0.000 0.967 86 D HN 0.704 nan 8.370 nan 0.000 0.506 87 N N -2.609 116.111 118.700 0.033 0.000 3.465 87 N HA -0.004 4.735 4.740 -0.001 0.000 0.244 87 N C 0.297 175.816 175.510 0.015 0.000 1.454 87 N CA -0.639 52.454 53.050 0.072 0.000 0.865 87 N CB 0.844 39.363 38.487 0.054 0.000 1.439 87 N HN -0.310 nan 8.380 nan 0.000 0.480 88 V N -0.027 119.913 119.914 0.044 0.000 2.295 88 V HA -0.228 3.891 4.120 -0.001 0.000 0.246 88 V C 2.020 178.077 176.094 -0.061 0.000 1.049 88 V CA 2.622 64.914 62.300 -0.015 0.000 1.024 88 V CB -1.237 30.581 31.823 -0.009 0.000 0.648 88 V HN 0.869 nan 8.190 nan 0.000 0.447 89 T N -0.292 114.228 114.554 -0.057 0.000 2.699 89 T HA -0.237 4.112 4.350 -0.001 0.000 0.268 89 T C 1.936 176.597 174.700 -0.066 0.000 1.036 89 T CA 2.181 64.244 62.100 -0.061 0.000 1.147 89 T CB -0.505 68.340 68.868 -0.037 0.000 0.862 89 T HN 0.563 nan 8.240 nan 0.000 0.446 90 T N 1.117 115.633 114.554 -0.064 0.000 2.759 90 T HA -0.058 4.291 4.350 -0.001 0.000 0.269 90 T C 2.254 176.886 174.700 -0.114 0.000 1.042 90 T CA 1.290 63.339 62.100 -0.084 0.000 1.140 90 T CB -0.826 68.003 68.868 -0.065 0.000 0.864 90 T HN 0.550 nan 8.240 nan 0.000 0.455 91 G N 0.283 109.008 108.800 -0.125 0.000 2.418 91 G HA2 -0.227 3.732 3.960 -0.001 0.000 0.217 91 G HA3 -0.227 3.732 3.960 -0.001 0.000 0.217 91 G C 1.876 176.679 174.900 -0.163 0.000 1.158 91 G CA 1.031 46.037 45.100 -0.157 0.000 0.771 91 G HN 0.549 nan 8.290 nan 0.000 0.545 92 C N 0.483 119.704 119.300 -0.130 0.000 2.440 92 C HA -0.004 4.455 4.460 -0.001 0.000 0.278 92 C C 2.515 177.431 174.990 -0.123 0.000 1.295 92 C CA 0.620 59.558 59.018 -0.134 0.000 1.738 92 C CB -0.561 27.113 27.740 -0.110 0.000 1.987 92 C HN 0.457 nan 8.230 nan 0.000 0.492 93 D N 0.759 121.115 120.400 -0.073 0.000 2.144 93 D HA -0.081 4.558 4.640 -0.001 0.000 0.199 93 D C 1.950 178.265 176.300 0.025 0.000 0.984 93 D CA 1.188 55.215 54.000 0.045 0.000 0.834 93 D CB -0.223 40.578 40.800 0.002 0.000 0.955 93 D HN 0.489 nan 8.370 nan 0.000 0.465 94 I N 0.648 121.134 120.570 -0.140 0.000 2.179 94 I HA -0.245 3.924 4.170 -0.001 0.000 0.242 94 I C 2.492 178.401 176.117 -0.347 0.000 1.088 94 I CA 0.714 61.858 61.300 -0.259 0.000 1.357 94 I CB -0.089 37.668 38.000 -0.405 0.000 1.051 94 I HN -0.116 nan 8.210 nan 0.000 0.409 95 V N 0.808 120.492 119.914 -0.384 0.000 2.307 95 V HA -0.244 3.875 4.120 -0.001 0.000 0.245 95 V C 2.332 178.197 176.094 -0.383 0.000 1.045 95 V CA 1.579 63.569 62.300 -0.517 0.000 1.024 95 V CB -0.499 30.940 31.823 -0.640 0.000 0.651 95 V HN 0.335 nan 8.190 nan 0.000 0.449 96 L N -1.679 119.400 121.223 -0.241 0.000 2.017 96 L HA -0.188 4.151 4.340 -0.001 0.000 0.208 96 L C 2.382 179.193 176.870 -0.098 0.000 1.073 96 L CA 2.010 56.763 54.840 -0.145 0.000 0.745 96 L CB -0.524 41.390 42.059 -0.243 0.000 0.894 96 L HN 0.382 nan 8.230 nan 0.000 0.432 97 W N -0.417 120.866 121.300 -0.029 0.000 2.678 97 W HA 0.017 4.676 4.660 -0.001 0.000 0.256 97 W C 2.293 178.781 176.519 -0.051 0.000 1.280 97 W CA 0.685 58.054 57.345 0.040 0.000 1.345 97 W CB -0.338 29.130 29.460 0.012 0.000 1.118 97 W HN 0.086 nan 8.180 nan 0.000 0.629 98 G N -0.045 108.749 108.800 -0.011 0.000 2.551 98 G HA2 0.022 3.982 3.960 -0.001 0.000 0.216 98 G HA3 0.022 3.982 3.960 -0.001 0.000 0.216 98 G C 0.553 175.284 174.900 -0.281 0.000 1.137 98 G CA -0.210 44.819 45.100 -0.119 0.000 0.798 98 G HN -0.036 nan 8.290 nan 0.000 0.536 99 L N 1.023 121.938 121.223 -0.512 0.000 2.426 99 L HA 0.153 4.492 4.340 -0.001 0.000 0.271 99 L C 0.113 176.404 176.870 -0.965 0.000 1.169 99 L CA -0.508 53.811 54.840 -0.870 0.000 0.836 99 L CB 0.984 42.182 42.059 -1.434 0.000 1.112 99 L HN -0.030 nan 8.230 nan 0.000 0.465 100 D N 2.822 122.755 120.400 -0.778 0.000 2.688 100 D HA 0.077 4.717 4.640 -0.001 0.000 0.228 100 D C -0.502 175.281 176.300 -0.861 0.000 1.116 100 D CA -0.263 53.359 54.000 -0.630 0.000 1.023 100 D CB -0.126 40.450 40.800 -0.373 0.000 1.100 100 D HN 0.135 nan 8.370 nan 0.000 0.487 101 W N 1.077 121.909 121.300 -0.779 0.000 2.231 101 W HA 0.183 4.842 4.660 -0.001 0.000 0.341 101 W C 0.804 176.995 176.519 -0.546 0.000 1.298 101 W CA -0.103 56.809 57.345 -0.722 0.000 1.266 101 W CB 0.383 29.316 29.460 -0.879 0.000 1.172 101 W HN 0.285 nan 8.180 nan 0.000 0.568 102 H N 0.706 119.909 119.070 0.221 0.000 2.572 102 H HA 0.134 4.689 4.556 -0.001 0.000 0.359 102 H C -0.444 175.010 175.328 0.211 0.000 1.134 102 H CA -1.260 54.915 56.048 0.212 0.000 1.187 102 H CB 1.526 31.416 29.762 0.214 0.000 1.597 102 H HN 0.361 nan 8.280 nan 0.000 0.524 103 Q N 1.466 121.459 119.800 0.321 0.000 2.320 103 Q HA 0.033 4.372 4.340 -0.001 0.000 0.311 103 Q C 0.762 176.870 176.000 0.179 0.000 1.083 103 Q CA 1.425 57.353 55.803 0.208 0.000 1.001 103 Q CB -0.010 28.827 28.738 0.164 0.000 1.074 103 Q HN 1.070 nan 8.270 nan 0.000 0.379 104 G N 3.400 112.279 108.800 0.132 0.000 2.213 104 G HA2 -0.197 3.762 3.960 -0.001 0.000 0.226 104 G HA3 -0.197 3.762 3.960 -0.001 0.000 0.226 104 G C -0.325 174.657 174.900 0.137 0.000 0.992 104 G CA -0.048 45.120 45.100 0.114 0.000 0.632 104 G HN 0.681 nan 8.290 nan 0.000 0.511 105 D N 1.038 121.549 120.400 0.185 0.000 2.400 105 D HA 0.453 5.093 4.640 -0.001 0.000 0.238 105 D C 0.524 176.865 176.300 0.069 0.000 1.157 105 D CA 0.598 54.718 54.000 0.200 0.000 0.889 105 D CB 1.075 42.029 40.800 0.256 0.000 1.199 105 D HN 0.629 nan 8.370 nan 0.000 0.436 106 E N 0.775 121.017 120.200 0.071 0.000 2.238 106 E HA 0.513 4.862 4.350 -0.001 0.000 0.267 106 E C -1.127 175.459 176.600 -0.023 0.000 0.887 106 E CA -0.662 55.736 56.400 -0.004 0.000 0.769 106 E CB 1.227 30.938 29.700 0.019 0.000 1.187 106 E HN 0.315 nan 8.360 nan 0.000 0.416 107 I N 4.410 124.932 120.570 -0.079 0.000 2.474 107 I HA 0.318 4.488 4.170 -0.001 0.000 0.294 107 I C -0.610 175.485 176.117 -0.037 0.000 1.005 107 I CA -0.907 60.349 61.300 -0.073 0.000 1.113 107 I CB 1.509 39.395 38.000 -0.190 0.000 1.289 107 I HN 0.429 nan 8.210 nan 0.000 0.436 108 L N 6.861 128.080 121.223 -0.007 0.000 2.322 108 L HA 0.587 4.926 4.340 -0.001 0.000 0.281 108 L C -1.084 175.900 176.870 0.190 0.000 1.014 108 L CA -0.768 54.109 54.840 0.062 0.000 0.815 108 L CB 1.587 43.627 42.059 -0.031 0.000 1.247 108 L HN 0.356 nan 8.230 nan 0.000 0.421 109 L N 1.630 122.973 121.223 0.200 0.000 2.370 109 L HA 0.570 4.909 4.340 -0.001 0.000 0.266 109 L C 0.565 177.430 176.870 -0.007 0.000 1.002 109 L CA -0.431 54.497 54.840 0.147 0.000 0.818 109 L CB 2.022 44.075 42.059 -0.011 0.000 1.325 109 L HN 0.613 nan 8.230 nan 0.000 0.418 110 T N -3.080 111.260 114.554 -0.357 0.000 2.766 110 T HA 0.170 4.519 4.350 -0.001 0.000 0.295 110 T C 0.588 175.173 174.700 -0.191 0.000 1.024 110 T CA -0.221 61.374 62.100 -0.842 0.000 1.018 110 T CB 0.566 69.061 68.868 -0.621 0.000 1.002 110 T HN 0.740 nan 8.240 nan 0.000 0.532 111 D N -0.881 119.385 120.400 -0.222 0.000 2.325 111 D HA 0.070 4.709 4.640 -0.001 0.000 0.234 111 D C 0.568 176.816 176.300 -0.087 0.000 1.122 111 D CA -0.383 53.534 54.000 -0.138 0.000 0.850 111 D CB -1.058 39.642 40.800 -0.166 0.000 0.921 111 D HN 0.450 nan 8.370 nan 0.000 0.513 112 C N 0.937 120.222 119.300 -0.025 0.000 2.969 112 C HA 0.252 4.712 4.460 -0.001 0.000 0.260 112 C C 0.168 175.273 174.990 0.192 0.000 1.618 112 C CA -0.645 58.435 59.018 0.103 0.000 1.774 112 C CB -0.648 27.143 27.740 0.085 0.000 3.063 112 C HN 0.138 nan 8.230 nan 0.000 0.506 113 E N 0.531 120.795 120.200 0.107 0.000 2.283 113 E HA 0.202 4.552 4.350 -0.001 0.000 0.271 113 E C -0.322 176.269 176.600 -0.016 0.000 1.031 113 E CA -0.222 56.203 56.400 0.042 0.000 0.868 113 E CB 0.510 30.232 29.700 0.037 0.000 1.094 113 E HN 0.435 nan 8.360 nan 0.000 0.401 114 H N 3.262 122.121 119.070 -0.351 0.000 2.928 114 H HA -0.011 4.545 4.556 -0.001 0.000 0.338 114 H C -1.283 173.907 175.328 -0.231 0.000 1.047 114 H CA -0.835 54.887 56.048 -0.543 0.000 1.435 114 H CB 0.817 30.194 29.762 -0.641 0.000 1.428 114 H HN 0.225 nan 8.280 nan 0.000 0.590 115 P HA -0.140 nan 4.420 nan 0.000 0.219 115 P C 1.261 178.478 177.300 -0.139 0.000 1.146 115 P CA 1.665 64.629 63.100 -0.226 0.000 0.808 115 P CB 0.044 31.612 31.700 -0.219 0.000 0.779 116 G N 0.145 108.882 108.800 -0.105 0.000 2.402 116 G HA2 -0.198 3.761 3.960 -0.001 0.000 0.216 116 G HA3 -0.198 3.761 3.960 -0.001 0.000 0.216 116 G C 1.482 176.382 174.900 0.000 0.000 1.162 116 G CA 0.394 45.512 45.100 0.030 0.000 0.777 116 G HN 0.142 nan 8.290 nan 0.000 0.539 117 I N 1.238 121.804 120.570 -0.006 0.000 2.179 117 I HA -0.064 4.106 4.170 -0.001 0.000 0.242 117 I C 2.715 178.771 176.117 -0.102 0.000 1.088 117 I CA 0.492 61.757 61.300 -0.058 0.000 1.357 117 I CB -0.481 37.482 38.000 -0.062 0.000 1.051 117 I HN 0.140 nan 8.210 nan 0.000 0.409 118 I N 0.303 120.822 120.570 -0.085 0.000 2.248 118 I HA -0.356 3.813 4.170 -0.001 0.000 0.248 118 I C 2.565 178.578 176.117 -0.174 0.000 1.107 118 I CA 1.441 62.666 61.300 -0.124 0.000 1.373 118 I CB -0.607 37.397 38.000 0.006 0.000 1.055 118 I HN 0.200 nan 8.210 nan 0.000 0.418 119 A N 1.041 123.802 122.820 -0.098 0.000 1.933 119 A HA -0.167 4.152 4.320 -0.001 0.000 0.218 119 A C 2.279 179.811 177.584 -0.087 0.000 1.175 119 A CA 1.472 53.465 52.037 -0.073 0.000 0.628 119 A CB -0.733 18.252 19.000 -0.025 0.000 0.814 119 A HN 0.410 nan 8.150 nan 0.000 0.444 120 I N -0.494 120.020 120.570 -0.093 0.000 2.202 120 I HA -0.201 3.968 4.170 -0.001 0.000 0.242 120 I C 2.301 178.262 176.117 -0.260 0.000 1.091 120 I CA 1.114 62.355 61.300 -0.098 0.000 1.368 120 I CB -0.502 37.442 38.000 -0.093 0.000 1.058 120 I HN 0.134 nan 8.210 nan 0.000 0.410 121 V N 0.789 120.500 119.914 -0.337 0.000 2.392 121 V HA -0.317 3.803 4.120 -0.001 0.000 0.249 121 V C 2.446 178.244 176.094 -0.494 0.000 1.059 121 V CA 1.913 63.920 62.300 -0.488 0.000 1.051 121 V CB -0.843 30.619 31.823 -0.602 0.000 0.658 121 V HN 0.512 nan 8.190 nan 0.000 0.455 122 Q N -0.234 119.319 119.800 -0.411 0.000 2.119 122 Q HA -0.091 4.249 4.340 -0.001 0.000 0.201 122 Q C 2.437 178.360 176.000 -0.129 0.000 0.972 122 Q CA 1.540 57.201 55.803 -0.236 0.000 0.847 122 Q CB -0.384 28.279 28.738 -0.124 0.000 0.903 122 Q HN 0.672 nan 8.270 nan 0.000 0.433 123 A N 1.083 123.835 122.820 -0.113 0.000 1.930 123 A HA -0.153 4.166 4.320 -0.001 0.000 0.217 123 A C 2.005 179.507 177.584 -0.137 0.000 1.175 123 A CA 0.997 53.025 52.037 -0.014 0.000 0.627 123 A CB -0.345 18.749 19.000 0.156 0.000 0.815 123 A HN 0.214 nan 8.150 nan 0.000 0.443 124 I N -0.042 120.304 120.570 -0.372 0.000 2.202 124 I HA -0.195 3.974 4.170 -0.001 0.000 0.242 124 I C 2.977 178.942 176.117 -0.254 0.000 1.091 124 I CA 1.334 62.346 61.300 -0.480 0.000 1.368 124 I CB -1.668 35.893 38.000 -0.732 0.000 1.058 124 I HN 0.354 nan 8.210 nan 0.000 0.410 125 A N 1.110 123.780 122.820 -0.251 0.000 1.892 125 A HA -0.203 4.117 4.320 -0.001 0.000 0.218 125 A C 2.519 180.066 177.584 -0.063 0.000 1.188 125 A CA 2.378 54.337 52.037 -0.129 0.000 0.631 125 A CB -0.886 18.115 19.000 0.000 0.000 0.822 125 A HN 0.430 nan 8.150 nan 0.000 0.447 126 A N -1.371 121.417 122.820 -0.055 0.000 2.015 126 A HA -0.045 4.274 4.320 -0.001 0.000 0.219 126 A C 2.177 179.720 177.584 -0.069 0.000 1.163 126 A CA 1.870 53.887 52.037 -0.033 0.000 0.646 126 A CB -0.311 18.684 19.000 -0.008 0.000 0.806 126 A HN 0.438 nan 8.150 nan 0.000 0.448 127 R N -1.832 118.586 120.500 -0.138 0.000 2.112 127 R HA 0.207 4.547 4.340 -0.001 0.000 0.216 127 R C 0.634 176.636 176.300 -0.496 0.000 1.080 127 R CA 1.176 57.082 56.100 -0.323 0.000 0.996 127 R CB -0.211 29.828 30.300 -0.435 0.000 0.902 127 R HN 0.501 nan 8.270 nan 0.000 0.449 128 F N -1.361 118.566 119.950 -0.039 0.000 2.682 128 F HA 0.367 4.893 4.527 -0.001 0.000 0.308 128 F C 1.183 176.979 175.800 -0.005 0.000 1.093 128 F CA 0.186 58.188 58.000 0.003 0.000 1.244 128 F CB 1.052 40.059 39.000 0.011 0.000 1.052 128 F HN 0.152 nan 8.300 nan 0.000 0.573 129 G N 2.145 110.994 108.800 0.083 0.000 2.198 129 G HA2 -0.323 3.636 3.960 -0.001 0.000 0.260 129 G HA3 -0.323 3.636 3.960 -0.001 0.000 0.260 129 G C 0.188 175.112 174.900 0.040 0.000 1.025 129 G CA 0.440 45.572 45.100 0.055 0.000 0.769 129 G HN 0.447 nan 8.290 nan 0.000 0.507 130 I N -1.502 119.056 120.570 -0.020 0.000 3.110 130 I HA 0.925 5.094 4.170 -0.001 0.000 0.314 130 I C 0.590 176.655 176.117 -0.086 0.000 1.020 130 I CA -0.272 60.973 61.300 -0.093 0.000 1.169 130 I CB 1.362 39.152 38.000 -0.349 0.000 1.437 130 I HN 0.365 nan 8.210 nan 0.000 0.595 131 T N 0.641 115.144 114.554 -0.085 0.000 2.924 131 T HA 0.768 5.117 4.350 -0.001 0.000 0.291 131 T C -0.896 173.772 174.700 -0.054 0.000 1.045 131 T CA -0.598 61.456 62.100 -0.077 0.000 1.015 131 T CB 1.475 70.289 68.868 -0.091 0.000 1.103 131 T HN 0.949 nan 8.240 nan 0.000 0.496 132 Y N -0.705 119.479 120.300 -0.193 0.000 2.562 132 Y HA 0.853 5.403 4.550 -0.001 0.000 0.345 132 Y C -0.812 174.931 175.900 -0.262 0.000 1.045 132 Y CA -1.421 56.527 58.100 -0.253 0.000 1.028 132 Y CB 1.660 39.919 38.460 -0.335 0.000 1.297 132 Y HN 1.124 nan 8.280 nan 0.000 0.463 133 R N 1.362 121.733 120.500 -0.215 0.000 2.710 133 R HA 0.641 4.981 4.340 -0.001 0.000 0.270 133 R C -2.176 173.996 176.300 -0.214 0.000 1.021 133 R CA -0.814 55.137 56.100 -0.248 0.000 0.889 133 R CB 1.638 31.897 30.300 -0.068 0.000 1.243 133 R HN 0.564 nan 8.270 nan 0.000 0.464 134 F N 1.280 121.322 119.950 0.154 0.000 2.403 134 F HA 0.572 5.098 4.527 -0.001 0.000 0.326 134 F C 0.002 175.884 175.800 0.138 0.000 1.081 134 F CA -0.780 57.295 58.000 0.125 0.000 1.041 134 F CB 1.053 40.072 39.000 0.032 0.000 1.234 134 F HN 0.461 nan 8.300 nan 0.000 0.503 135 F N 0.416 120.376 119.950 0.016 0.000 2.529 135 F HA 0.650 5.176 4.527 -0.001 0.000 0.320 135 F C -3.119 172.605 175.800 -0.125 0.000 1.118 135 F CA -3.900 53.891 58.000 -0.348 0.000 0.915 135 F CB 0.868 39.420 39.000 -0.746 0.000 1.161 135 F HN 0.092 nan 8.300 nan 0.000 0.445 136 P HA 0.095 nan 4.420 nan 0.000 0.276 136 P C 0.311 177.568 177.300 -0.072 0.000 1.264 136 P CA -0.020 63.037 63.100 -0.070 0.000 0.769 136 P CB 1.677 33.391 31.700 0.023 0.000 0.840 137 V N 0.946 120.779 119.914 -0.135 0.000 3.539 137 V HA 0.215 4.335 4.120 -0.001 0.000 0.262 137 V C 2.139 178.211 176.094 -0.038 0.000 1.381 137 V CA 1.030 63.286 62.300 -0.073 0.000 1.060 137 V CB -0.794 30.955 31.823 -0.124 0.000 0.842 137 V HN 0.325 nan 8.190 nan 0.000 0.445 138 A N 1.659 124.448 122.820 -0.051 0.000 1.917 138 A HA -0.067 4.252 4.320 -0.001 0.000 0.219 138 A C 2.309 179.885 177.584 -0.012 0.000 1.182 138 A CA 2.733 54.752 52.037 -0.030 0.000 0.633 138 A CB -1.027 17.948 19.000 -0.041 0.000 0.819 138 A HN 1.229 nan 8.150 nan 0.000 0.448 139 A N -0.577 122.239 122.820 -0.006 0.000 2.239 139 A HA 0.116 4.435 4.320 -0.001 0.000 0.209 139 A C 1.892 179.487 177.584 0.018 0.000 1.171 139 A CA 1.738 53.779 52.037 0.008 0.000 0.768 139 A CB -1.001 18.007 19.000 0.013 0.000 0.790 139 A HN 0.816 nan 8.150 nan 0.000 0.478 140 T N -2.966 111.599 114.554 0.019 0.000 3.206 140 T HA 0.180 4.529 4.350 -0.001 0.000 0.253 140 T C 1.335 176.049 174.700 0.024 0.000 1.042 140 T CA 0.430 62.547 62.100 0.028 0.000 0.931 140 T CB -0.270 68.622 68.868 0.040 0.000 1.029 140 T HN 0.158 nan 8.240 nan 0.000 0.564 141 L N 1.751 122.985 121.223 0.018 0.000 2.017 141 L HA 0.100 4.439 4.340 -0.001 0.000 0.208 141 L C 1.526 178.407 176.870 0.017 0.000 1.073 141 L CA 1.809 56.659 54.840 0.016 0.000 0.745 141 L CB -0.578 41.491 42.059 0.016 0.000 0.894 141 L HN 0.241 nan 8.230 nan 0.000 0.432 142 N N -1.113 117.602 118.700 0.025 0.000 2.220 142 N HA 0.104 4.843 4.740 -0.001 0.000 0.195 142 N C -0.315 175.212 175.510 0.028 0.000 1.123 142 N CA 0.334 53.402 53.050 0.030 0.000 0.874 142 N CB 0.617 39.130 38.487 0.044 0.000 0.995 142 N HN 0.607 nan 8.380 nan 0.000 0.498 143 Q N -1.637 118.180 119.800 0.027 0.000 2.630 143 Q HA 0.600 4.939 4.340 -0.001 0.000 0.295 143 Q C 0.061 176.080 176.000 0.032 0.000 0.944 143 Q CA -0.447 55.373 55.803 0.028 0.000 0.766 143 Q CB 0.878 29.633 28.738 0.028 0.000 1.471 143 Q HN 0.006 nan 8.270 nan 0.000 0.416 144 G N 0.286 109.106 108.800 0.033 0.000 2.693 144 G HA2 0.075 4.034 3.960 -0.001 0.000 0.226 144 G HA3 0.075 4.034 3.960 -0.001 0.000 0.226 144 G C -1.342 173.584 174.900 0.043 0.000 1.354 144 G CA -0.053 45.071 45.100 0.040 0.000 0.873 144 G HN 1.096 nan 8.290 nan 0.000 0.562 145 D N -0.599 119.833 120.400 0.053 0.000 2.616 145 D HA 0.596 5.236 4.640 -0.001 0.000 0.238 145 D C 1.024 177.371 176.300 0.077 0.000 1.354 145 D CA 0.553 54.587 54.000 0.057 0.000 0.970 145 D CB 1.185 42.014 40.800 0.048 0.000 1.369 145 D HN 0.996 nan 8.370 nan 0.000 0.585 146 A N 3.378 126.250 122.820 0.087 0.000 1.940 146 A HA -0.018 4.301 4.320 -0.001 0.000 0.219 146 A C 2.079 179.747 177.584 0.139 0.000 1.176 146 A CA 2.055 54.172 52.037 0.133 0.000 0.631 146 A CB -0.369 18.710 19.000 0.132 0.000 0.814 146 A HN 0.636 nan 8.150 nan 0.000 0.446 147 A N -0.065 122.807 122.820 0.087 0.000 1.883 147 A HA 0.120 4.439 4.320 -0.001 0.000 0.217 147 A C 2.521 180.128 177.584 0.038 0.000 1.186 147 A CA 2.208 54.275 52.037 0.050 0.000 0.624 147 A CB -1.057 17.962 19.000 0.033 0.000 0.822 147 A HN 1.091 nan 8.150 nan 0.000 0.444 148 A N -0.622 122.230 122.820 0.054 0.000 1.902 148 A HA 0.006 4.325 4.320 -0.001 0.000 0.217 148 A C 2.228 179.863 177.584 0.085 0.000 1.181 148 A CA 1.758 53.829 52.037 0.056 0.000 0.623 148 A CB -0.952 18.081 19.000 0.056 0.000 0.818 148 A HN 0.401 nan 8.150 nan 0.000 0.443 149 V N -0.210 119.777 119.914 0.121 0.000 2.287 149 V HA -0.256 3.863 4.120 -0.001 0.000 0.248 149 V C 2.500 178.697 176.094 0.173 0.000 1.053 149 V CA 2.039 64.455 62.300 0.194 0.000 1.027 149 V CB -0.832 31.123 31.823 0.220 0.000 0.646 149 V HN 0.606 nan 8.190 nan 0.000 0.447 150 L N 0.958 122.174 121.223 -0.011 0.000 2.017 150 L HA -0.111 4.228 4.340 -0.001 0.000 0.208 150 L C 2.499 179.290 176.870 -0.131 0.000 1.073 150 L CA 2.405 57.045 54.840 -0.334 0.000 0.745 150 L CB -1.079 40.722 42.059 -0.430 0.000 0.894 150 L HN 0.228 nan 8.230 nan 0.000 0.432 151 A N -0.633 122.161 122.820 -0.043 0.000 1.917 151 A HA -0.339 3.980 4.320 -0.001 0.000 0.219 151 A C 2.260 179.855 177.584 0.019 0.000 1.182 151 A CA 2.207 54.238 52.037 -0.010 0.000 0.633 151 A CB -1.182 17.827 19.000 0.016 0.000 0.819 151 A HN 0.723 nan 8.150 nan 0.000 0.448 152 N N -2.083 116.656 118.700 0.066 0.000 2.571 152 N HA -0.113 4.626 4.740 -0.001 0.000 0.189 152 N C 0.818 176.272 175.510 -0.094 0.000 1.154 152 N CA 0.521 53.583 53.050 0.020 0.000 0.907 152 N CB 0.011 38.522 38.487 0.041 0.000 0.977 152 N HN 0.684 nan 8.380 nan 0.000 0.449 153 H N -1.115 117.909 119.070 -0.077 0.000 3.058 153 H HA 0.240 4.795 4.556 -0.001 0.000 0.258 153 H C -0.386 174.866 175.328 -0.126 0.000 1.015 153 H CA -0.430 55.565 56.048 -0.087 0.000 1.210 153 H CB 0.391 30.085 29.762 -0.113 0.000 1.481 153 H HN 0.034 nan 8.280 nan 0.000 0.492 154 L N 1.264 122.444 121.223 -0.071 0.000 2.514 154 L HA 0.303 4.643 4.340 -0.001 0.000 0.280 154 L C 1.142 177.989 176.870 -0.039 0.000 1.223 154 L CA 0.743 55.473 54.840 -0.184 0.000 0.864 154 L CB 0.249 42.079 42.059 -0.383 0.000 1.118 154 L HN 0.368 nan 8.230 nan 0.000 0.494 155 G N 3.089 111.880 108.800 -0.015 0.000 2.949 155 G HA2 0.566 4.525 3.960 -0.001 0.000 0.285 155 G HA3 0.566 4.525 3.960 -0.001 0.000 0.285 155 G C -2.353 172.664 174.900 0.193 0.000 1.395 155 G CA -0.621 44.539 45.100 0.099 0.000 0.901 155 G HN 0.435 nan 8.290 nan 0.000 0.519 156 P HA -0.022 nan 4.420 nan 0.000 0.215 156 P C 1.316 178.707 177.300 0.152 0.000 1.153 156 P CA 1.320 64.494 63.100 0.124 0.000 0.853 156 P CB 0.254 31.988 31.700 0.057 0.000 0.788 157 K N -1.422 119.068 120.400 0.151 0.000 2.404 157 K HA 0.136 4.455 4.320 -0.001 0.000 0.194 157 K C 0.157 176.907 176.600 0.249 0.000 1.023 157 K CA 0.279 56.701 56.287 0.226 0.000 1.094 157 K CB -0.378 32.226 32.500 0.175 0.000 0.841 157 K HN 0.116 nan 8.250 nan 0.000 0.523 158 T N 1.979 116.634 114.554 0.167 0.000 2.829 158 T HA 0.051 4.400 4.350 -0.001 0.000 0.293 158 T C 0.997 175.777 174.700 0.133 0.000 0.970 158 T CA 0.306 62.457 62.100 0.086 0.000 1.168 158 T CB 1.295 70.133 68.868 -0.050 0.000 0.911 158 T HN 0.272 nan 8.240 nan 0.000 0.535 159 R N 2.055 122.603 120.500 0.080 0.000 2.225 159 R HA 0.402 4.741 4.340 -0.001 0.000 0.194 159 R C -0.091 176.208 176.300 -0.002 0.000 0.949 159 R CA -0.038 56.050 56.100 -0.020 0.000 1.088 159 R CB 0.333 30.486 30.300 -0.245 0.000 1.106 159 R HN 0.470 nan 8.270 nan 0.000 0.566 160 L N 0.654 121.921 121.223 0.073 0.000 2.388 160 L HA 0.543 4.882 4.340 -0.001 0.000 0.264 160 L C -1.602 175.287 176.870 0.033 0.000 0.998 160 L CA -0.863 54.020 54.840 0.071 0.000 0.817 160 L CB 2.523 44.691 42.059 0.182 0.000 1.338 160 L HN -0.245 nan 8.230 nan 0.000 0.414 161 V N 4.909 124.835 119.914 0.021 0.000 2.656 161 V HA 0.549 4.668 4.120 -0.001 0.000 0.307 161 V C -0.404 175.721 176.094 0.053 0.000 1.051 161 V CA -0.446 61.868 62.300 0.024 0.000 0.893 161 V CB 1.862 33.669 31.823 -0.025 0.000 0.999 161 V HN 0.569 nan 8.190 nan 0.000 0.426 162 I N 6.310 126.927 120.570 0.079 0.000 2.406 162 I HA 0.647 4.816 4.170 -0.001 0.000 0.290 162 I C -0.944 175.215 176.117 0.069 0.000 0.999 162 I CA -0.640 60.683 61.300 0.039 0.000 1.124 162 I CB 1.654 39.646 38.000 -0.015 0.000 1.289 162 I HN 0.524 nan 8.210 nan 0.000 0.441 163 L N 2.747 123.987 121.223 0.028 0.000 2.465 163 L HA 0.665 5.004 4.340 -0.001 0.000 0.257 163 L C -0.661 176.198 176.870 -0.019 0.000 0.988 163 L CA -0.539 54.317 54.840 0.027 0.000 0.827 163 L CB 1.919 44.032 42.059 0.090 0.000 1.397 163 L HN 0.261 nan 8.230 nan 0.000 0.410 164 S N -0.528 115.175 115.700 0.005 0.000 2.499 164 S HA 0.292 4.761 4.470 -0.001 0.000 0.279 164 S C 0.715 175.367 174.600 0.086 0.000 1.219 164 S CA -0.187 58.023 58.200 0.016 0.000 1.062 164 S CB 0.412 63.640 63.200 0.047 0.000 0.978 164 S HN 0.909 nan 8.310 nan 0.000 0.489 165 H N 1.863 120.904 119.070 -0.049 0.000 2.387 165 H HA 0.046 4.601 4.556 -0.001 0.000 0.299 165 H C 0.262 175.604 175.328 0.024 0.000 1.090 165 H CA 0.839 56.891 56.048 0.007 0.000 1.332 165 H CB 0.163 29.964 29.762 0.066 0.000 1.386 165 H HN 0.317 nan 8.280 nan 0.000 0.516 166 L N 1.807 123.078 121.223 0.081 0.000 2.372 166 L HA 0.288 4.627 4.340 -0.001 0.000 0.274 166 L C -1.368 175.559 176.870 0.096 0.000 0.988 166 L CA -0.530 54.319 54.840 0.014 0.000 0.833 166 L CB 1.440 43.443 42.059 -0.094 0.000 1.236 166 L HN 0.038 nan 8.230 nan 0.000 0.410 167 L N 5.497 126.787 121.223 0.113 0.000 2.410 167 L HA 0.072 4.411 4.340 -0.001 0.000 0.273 167 L C 0.993 178.018 176.870 0.258 0.000 1.144 167 L CA -0.281 54.675 54.840 0.192 0.000 0.863 167 L CB 0.476 42.613 42.059 0.129 0.000 1.140 167 L HN 0.885 nan 8.230 nan 0.000 0.463 168 W N 4.336 125.669 121.300 0.054 0.000 2.465 168 W HA -0.141 4.519 4.660 -0.001 0.000 0.268 168 W C 1.318 177.872 176.519 0.057 0.000 1.242 168 W CA 1.175 58.567 57.345 0.079 0.000 1.248 168 W CB -1.083 28.443 29.460 0.109 0.000 1.118 168 W HN 0.835 nan 8.180 nan 0.000 0.587 169 N N 0.687 119.166 118.700 -0.368 0.000 2.368 169 N HA -0.096 4.643 4.740 -0.001 0.000 0.178 169 N C 1.673 177.048 175.510 -0.225 0.000 1.021 169 N CA 1.715 54.448 53.050 -0.527 0.000 0.875 169 N CB -0.866 37.261 38.487 -0.600 0.000 1.020 169 N HN 0.035 nan 8.380 nan 0.000 0.433 170 T N -4.706 109.790 114.554 -0.097 0.000 3.014 170 T HA 0.394 4.743 4.350 -0.001 0.000 0.250 170 T C 1.559 176.254 174.700 -0.009 0.000 1.060 170 T CA 0.445 62.514 62.100 -0.051 0.000 1.040 170 T CB 0.345 69.198 68.868 -0.026 0.000 0.971 170 T HN 0.450 nan 8.240 nan 0.000 0.497 171 G N 1.238 110.046 108.800 0.013 0.000 2.157 171 G HA2 -0.268 3.691 3.960 -0.001 0.000 0.248 171 G HA3 -0.268 3.691 3.960 -0.001 0.000 0.248 171 G C -0.149 174.755 174.900 0.006 0.000 0.979 171 G CA 0.205 45.320 45.100 0.024 0.000 0.650 171 G HN 0.911 nan 8.290 nan 0.000 0.529 172 Q N 0.262 120.070 119.800 0.013 0.000 2.327 172 Q HA 0.510 4.849 4.340 -0.001 0.000 0.254 172 Q C -0.142 175.868 176.000 0.017 0.000 0.952 172 Q CA -0.415 55.393 55.803 0.009 0.000 0.884 172 Q CB 1.123 29.871 28.738 0.017 0.000 1.224 172 Q HN 0.246 nan 8.270 nan 0.000 0.422 173 V N 6.205 126.125 119.914 0.010 0.000 2.318 173 V HA 0.215 4.334 4.120 -0.001 0.000 0.271 173 V C 0.242 176.385 176.094 0.081 0.000 1.030 173 V CA -0.456 61.855 62.300 0.019 0.000 0.844 173 V CB 0.641 32.449 31.823 -0.024 0.000 1.015 173 V HN 0.762 nan 8.190 nan 0.000 0.460 174 L N 7.483 128.789 121.223 0.138 0.000 2.461 174 L HA 0.262 4.601 4.340 -0.001 0.000 0.272 174 L C -1.583 175.372 176.870 0.140 0.000 1.197 174 L CA -1.294 53.624 54.840 0.129 0.000 0.836 174 L CB 0.610 42.744 42.059 0.124 0.000 1.105 174 L HN 0.440 nan 8.230 nan 0.000 0.477 175 P HA 0.015 nan 4.420 nan 0.000 0.252 175 P C 0.549 177.867 177.300 0.031 0.000 1.727 175 P CA -0.282 62.856 63.100 0.064 0.000 1.134 175 P CB 0.797 32.526 31.700 0.049 0.000 1.876 176 L N 3.798 125.019 121.223 -0.003 0.000 2.042 176 L HA -0.162 4.177 4.340 -0.001 0.000 0.210 176 L C 2.401 179.233 176.870 -0.063 0.000 1.076 176 L CA 2.247 57.029 54.840 -0.097 0.000 0.749 176 L CB -1.290 40.566 42.059 -0.338 0.000 0.893 176 L HN 0.260 nan 8.230 nan 0.000 0.432 177 A N -0.737 122.063 122.820 -0.035 0.000 1.883 177 A HA -0.235 4.084 4.320 -0.001 0.000 0.217 177 A C 2.116 179.690 177.584 -0.017 0.000 1.186 177 A CA 1.873 53.896 52.037 -0.024 0.000 0.624 177 A CB -0.685 18.311 19.000 -0.007 0.000 0.822 177 A HN 0.518 nan 8.150 nan 0.000 0.444 178 E N 0.010 120.208 120.200 -0.004 0.000 2.077 178 E HA -0.122 4.227 4.350 -0.001 0.000 0.193 178 E C 1.776 178.373 176.600 -0.006 0.000 0.989 178 E CA 1.213 57.613 56.400 0.000 0.000 0.800 178 E CB -0.381 29.327 29.700 0.013 0.000 0.746 178 E HN 0.699 nan 8.360 nan 0.000 0.452 179 I N 0.086 120.652 120.570 -0.006 0.000 2.286 179 I HA -0.256 3.913 4.170 -0.001 0.000 0.248 179 I C 2.002 178.099 176.117 -0.034 0.000 1.115 179 I CA 0.715 62.007 61.300 -0.014 0.000 1.392 179 I CB -0.165 37.837 38.000 0.004 0.000 1.065 179 I HN 0.181 nan 8.210 nan 0.000 0.418 180 M N 0.214 119.790 119.600 -0.040 0.000 2.132 180 M HA -0.141 4.338 4.480 -0.001 0.000 0.263 180 M C 2.645 178.921 176.300 -0.040 0.000 1.065 180 M CA 1.914 57.183 55.300 -0.052 0.000 1.122 180 M CB -1.345 31.217 32.600 -0.064 0.000 1.365 180 M HN 0.288 nan 8.290 nan 0.000 0.411 181 A N 0.040 122.843 122.820 -0.029 0.000 1.877 181 A HA -0.101 4.218 4.320 -0.001 0.000 0.216 181 A C 2.444 180.022 177.584 -0.010 0.000 1.186 181 A CA 1.903 53.928 52.037 -0.018 0.000 0.620 181 A CB -1.090 17.903 19.000 -0.012 0.000 0.822 181 A HN 0.281 nan 8.150 nan 0.000 0.443 182 V N -0.738 119.169 119.914 -0.011 0.000 2.282 182 V HA -0.376 3.743 4.120 -0.001 0.000 0.249 182 V C 2.694 178.787 176.094 -0.001 0.000 1.057 182 V CA 2.246 64.543 62.300 -0.005 0.000 1.032 182 V CB -1.139 30.671 31.823 -0.021 0.000 0.645 182 V HN 0.725 nan 8.190 nan 0.000 0.447 183 C N -0.482 118.800 119.300 -0.030 0.000 2.429 183 C HA -0.103 4.357 4.460 -0.001 0.000 0.277 183 C C 2.912 177.912 174.990 0.017 0.000 1.262 183 C CA 0.610 59.608 59.018 -0.034 0.000 1.733 183 C CB -1.189 26.514 27.740 -0.061 0.000 2.010 183 C HN 0.484 nan 8.230 nan 0.000 0.483 184 R N 1.209 121.710 120.500 0.001 0.000 2.081 184 R HA -0.107 4.232 4.340 -0.001 0.000 0.235 184 R C 2.261 178.577 176.300 0.026 0.000 1.131 184 R CA 1.484 57.586 56.100 0.003 0.000 0.960 184 R CB -0.762 29.525 30.300 -0.022 0.000 0.856 184 R HN 0.709 nan 8.270 nan 0.000 0.436 185 R N 0.551 121.069 120.500 0.031 0.000 2.280 185 R HA -0.005 4.334 4.340 -0.001 0.000 0.207 185 R C 1.033 177.362 176.300 0.047 0.000 1.043 185 R CA 0.384 56.500 56.100 0.027 0.000 1.006 185 R CB -0.504 29.805 30.300 0.016 0.000 0.885 185 R HN 0.207 nan 8.270 nan 0.000 0.467 186 H N 1.970 121.029 119.070 -0.019 0.000 2.897 186 H HA 0.044 4.599 4.556 -0.001 0.000 0.347 186 H C -0.929 174.393 175.328 -0.010 0.000 1.068 186 H CA 0.661 56.700 56.048 -0.015 0.000 1.426 186 H CB 0.765 30.517 29.762 -0.016 0.000 1.410 186 H HN 0.324 nan 8.280 nan 0.000 0.597 187 Q N 3.608 123.031 119.800 -0.627 0.000 2.339 187 Q HA 0.456 4.795 4.340 -0.001 0.000 0.268 187 Q C -0.416 175.297 176.000 -0.478 0.000 1.027 187 Q CA -0.750 54.825 55.803 -0.381 0.000 0.759 187 Q CB 2.182 30.789 28.738 -0.219 0.000 1.244 187 Q HN 0.858 nan 8.270 nan 0.000 0.464 188 G N 1.049 109.730 108.800 -0.198 0.000 2.947 188 G HA2 0.153 4.113 3.960 -0.001 0.000 0.293 188 G HA3 0.153 4.113 3.960 -0.001 0.000 0.293 188 G C 0.021 174.901 174.900 -0.034 0.000 1.243 188 G CA -0.564 44.507 45.100 -0.049 0.000 0.802 188 G HN 0.451 nan 8.290 nan 0.000 0.560 189 N N -0.688 117.979 118.700 -0.056 0.000 2.571 189 N HA 0.093 4.832 4.740 -0.001 0.000 0.189 189 N C -0.762 174.482 175.510 -0.443 0.000 1.154 189 N CA 0.777 53.662 53.050 -0.275 0.000 0.907 189 N CB -0.045 38.206 38.487 -0.393 0.000 0.977 189 N HN 0.436 nan 8.380 nan 0.000 0.449 190 Y N -0.887 119.449 120.300 0.059 0.000 2.544 190 Y HA 0.376 4.925 4.550 -0.001 0.000 0.342 190 Y C -2.443 173.488 175.900 0.052 0.000 1.062 190 Y CA -2.225 55.903 58.100 0.047 0.000 1.023 190 Y CB 1.907 40.395 38.460 0.048 0.000 1.308 190 Y HN -0.216 nan 8.280 nan 0.000 0.457 191 P HA 0.178 nan 4.420 nan 0.000 0.282 191 P C -0.927 176.432 177.300 0.098 0.000 1.274 191 P CA -0.285 62.884 63.100 0.114 0.000 0.770 191 P CB 0.746 32.482 31.700 0.059 0.000 0.867 192 V N 5.746 125.713 119.914 0.089 0.000 2.446 192 V HA 0.092 4.211 4.120 -0.001 0.000 0.276 192 V C 1.011 177.099 176.094 -0.009 0.000 1.030 192 V CA 0.133 62.451 62.300 0.029 0.000 1.033 192 V CB -0.430 31.379 31.823 -0.025 0.000 0.993 192 V HN 0.454 nan 8.190 nan 0.000 0.477 193 R N 3.457 123.954 120.500 -0.006 0.000 2.598 193 R HA 0.721 5.060 4.340 -0.001 0.000 0.279 193 R C -1.089 175.229 176.300 0.031 0.000 0.984 193 R CA -0.696 55.404 56.100 0.001 0.000 0.999 193 R CB 2.193 32.540 30.300 0.077 0.000 1.114 193 R HN 0.461 nan 8.270 nan 0.000 0.493 194 V N 3.474 123.400 119.914 0.019 0.000 2.444 194 V HA 0.250 4.369 4.120 -0.001 0.000 0.294 194 V C -0.659 175.503 176.094 0.113 0.000 1.022 194 V CA -0.938 61.384 62.300 0.036 0.000 0.850 194 V CB 1.759 33.568 31.823 -0.024 0.000 0.992 194 V HN 0.480 nan 8.190 nan 0.000 0.426 195 L N 7.341 128.635 121.223 0.118 0.000 2.257 195 L HA 0.646 4.985 4.340 -0.001 0.000 0.290 195 L C -0.388 176.464 176.870 -0.030 0.000 1.044 195 L CA 0.238 55.140 54.840 0.103 0.000 0.810 195 L CB 1.419 43.477 42.059 -0.002 0.000 1.193 195 L HN 0.432 nan 8.230 nan 0.000 0.425 196 V N 4.522 124.366 119.914 -0.117 0.000 2.394 196 V HA 0.309 4.428 4.120 -0.001 0.000 0.282 196 V C -0.247 175.620 176.094 -0.378 0.000 1.031 196 V CA -0.661 61.455 62.300 -0.307 0.000 0.881 196 V CB 1.329 32.800 31.823 -0.588 0.000 0.982 196 V HN 0.752 nan 8.190 nan 0.000 0.451 197 D N 4.136 124.383 120.400 -0.255 0.000 2.380 197 D HA 0.283 4.922 4.640 -0.001 0.000 0.230 197 D C 0.751 176.941 176.300 -0.183 0.000 1.154 197 D CA -0.207 53.682 54.000 -0.184 0.000 0.859 197 D CB 1.586 42.314 40.800 -0.121 0.000 1.045 197 D HN 0.669 nan 8.370 nan 0.000 0.495 198 G N 2.743 111.454 108.800 -0.148 0.000 3.814 198 G HA2 0.346 4.305 3.960 -0.001 0.000 0.293 198 G HA3 0.346 4.305 3.960 -0.001 0.000 0.293 198 G C 1.144 176.169 174.900 0.209 0.000 1.243 198 G CA 0.231 45.376 45.100 0.075 0.000 1.053 198 G HN 0.550 nan 8.290 nan 0.000 0.562 199 A N 0.258 123.150 122.820 0.120 0.000 1.940 199 A HA -0.097 4.222 4.320 -0.001 0.000 0.219 199 A C 2.327 180.046 177.584 0.225 0.000 1.176 199 A CA 1.371 53.493 52.037 0.142 0.000 0.631 199 A CB 0.008 19.021 19.000 0.023 0.000 0.814 199 A HN 0.376 nan 8.150 nan 0.000 0.446 200 Q N -0.579 119.335 119.800 0.189 0.000 2.324 200 Q HA -0.013 4.326 4.340 -0.001 0.000 0.207 200 Q C 2.438 178.342 176.000 -0.160 0.000 0.928 200 Q CA 1.407 57.324 55.803 0.190 0.000 0.890 200 Q CB -0.492 28.360 28.738 0.190 0.000 1.001 200 Q HN 0.796 nan 8.270 nan 0.000 0.517 201 S N 1.254 116.907 115.700 -0.078 0.000 2.355 201 S HA 0.075 4.545 4.470 -0.001 0.000 0.222 201 S C 1.252 175.753 174.600 -0.165 0.000 1.031 201 S CA 0.486 58.580 58.200 -0.176 0.000 0.993 201 S CB -0.427 62.734 63.200 -0.064 0.000 0.859 201 S HN 0.287 nan 8.310 nan 0.000 0.453 202 A N 1.152 123.994 122.820 0.036 0.000 2.491 202 A HA 0.528 4.847 4.320 -0.001 0.000 0.261 202 A C 1.470 178.671 177.584 -0.637 0.000 1.101 202 A CA 0.184 52.184 52.037 -0.061 0.000 0.772 202 A CB -1.030 18.160 19.000 0.315 0.000 1.043 202 A HN 1.631 nan 8.150 nan 0.000 0.501 203 G N 1.265 109.483 108.800 -0.970 0.000 2.213 203 G HA2 -0.261 3.698 3.960 -0.001 0.000 0.236 203 G HA3 -0.261 3.698 3.960 -0.001 0.000 0.236 203 G C 1.119 175.760 174.900 -0.432 0.000 0.991 203 G CA 1.108 45.538 45.100 -1.117 0.000 0.629 203 G HN 2.045 nan 8.290 nan 0.000 0.517 204 S N -0.851 114.550 115.700 -0.499 0.000 2.931 204 S HA 0.532 5.001 4.470 -0.001 0.000 0.251 204 S C 0.899 175.310 174.600 -0.315 0.000 1.078 204 S CA 0.223 58.119 58.200 -0.506 0.000 0.835 204 S CB 0.201 62.666 63.200 -1.225 0.000 0.798 204 S HN 0.515 nan 8.310 nan 0.000 0.495 205 L N 3.875 124.862 121.223 -0.393 0.000 2.350 205 L HA 0.488 4.828 4.340 -0.001 0.000 0.275 205 L C -2.470 174.182 176.870 -0.364 0.000 1.099 205 L CA -2.257 52.312 54.840 -0.451 0.000 0.808 205 L CB 0.581 42.354 42.059 -0.475 0.000 1.149 205 L HN 0.171 nan 8.230 nan 0.000 0.442 206 P HA 0.245 nan 4.420 nan 0.000 0.282 206 P C -1.132 176.028 177.300 -0.233 0.000 1.274 206 P CA -0.039 62.895 63.100 -0.276 0.000 0.770 206 P CB 0.846 32.395 31.700 -0.253 0.000 0.867 207 L N 3.576 124.662 121.223 -0.228 0.000 2.356 207 L HA 0.465 4.804 4.340 -0.001 0.000 0.277 207 L C 0.055 176.708 176.870 -0.361 0.000 0.996 207 L CA -0.408 54.291 54.840 -0.234 0.000 0.822 207 L CB 2.186 44.106 42.059 -0.232 0.000 1.256 207 L HN 0.276 nan 8.230 nan 0.000 0.413 208 D N 3.005 123.252 120.400 -0.254 0.000 2.421 208 D HA 0.246 4.886 4.640 -0.001 0.000 0.254 208 D C 0.180 176.445 176.300 -0.058 0.000 1.238 208 D CA -0.361 53.509 54.000 -0.217 0.000 0.919 208 D CB 0.905 41.638 40.800 -0.112 0.000 1.152 208 D HN 0.354 nan 8.370 nan 0.000 0.552 209 F N 1.503 121.345 119.950 -0.180 0.000 2.816 209 F HA -0.035 4.491 4.527 -0.001 0.000 0.302 209 F C 2.186 177.917 175.800 -0.115 0.000 1.178 209 F CA -0.125 57.720 58.000 -0.259 0.000 1.421 209 F CB 0.363 38.983 39.000 -0.634 0.000 1.114 209 F HN 0.280 nan 8.300 nan 0.000 0.573 210 S N -0.807 114.944 115.700 0.085 0.000 2.511 210 S HA 0.135 4.604 4.470 -0.001 0.000 0.214 210 S C 1.622 176.256 174.600 0.056 0.000 0.997 210 S CA -0.350 57.895 58.200 0.075 0.000 0.908 210 S CB 0.204 63.427 63.200 0.039 0.000 0.803 210 S HN 0.179 nan 8.310 nan 0.000 0.504 211 R N 0.059 120.585 120.500 0.043 0.000 2.404 211 R HA 0.454 4.793 4.340 -0.001 0.000 0.237 211 R C -0.763 175.558 176.300 0.035 0.000 0.907 211 R CA -0.024 56.092 56.100 0.027 0.000 1.063 211 R CB 0.264 30.566 30.300 0.003 0.000 1.134 211 R HN 0.413 nan 8.270 nan 0.000 0.529 212 L N 1.590 122.851 121.223 0.062 0.000 2.372 212 L HA 0.359 4.698 4.340 -0.001 0.000 0.274 212 L C -0.631 176.259 176.870 0.033 0.000 0.988 212 L CA -0.451 54.421 54.840 0.054 0.000 0.833 212 L CB 1.799 43.918 42.059 0.100 0.000 1.236 212 L HN -0.062 nan 8.230 nan 0.000 0.410 213 E N 3.851 124.046 120.200 -0.008 0.000 2.299 213 E HA 0.426 4.775 4.350 -0.001 0.000 0.272 213 E C -1.155 175.388 176.600 -0.096 0.000 1.043 213 E CA -0.058 56.316 56.400 -0.044 0.000 0.895 213 E CB 1.275 30.933 29.700 -0.071 0.000 1.011 213 E HN 0.418 nan 8.360 nan 0.000 0.432 214 V N 3.890 123.740 119.914 -0.107 0.000 2.808 214 V HA 0.054 4.173 4.120 -0.001 0.000 0.308 214 V C -0.002 176.028 176.094 -0.107 0.000 1.099 214 V CA -0.705 61.502 62.300 -0.156 0.000 0.920 214 V CB 2.118 33.708 31.823 -0.388 0.000 1.014 214 V HN 0.680 nan 8.190 nan 0.000 0.425 215 D N 1.936 122.190 120.400 -0.243 0.000 2.232 215 D HA 0.085 4.725 4.640 -0.001 0.000 0.220 215 D C -0.392 175.514 176.300 -0.656 0.000 0.982 215 D CA 1.795 55.460 54.000 -0.558 0.000 0.892 215 D CB 0.279 40.590 40.800 -0.815 0.000 1.040 215 D HN 0.573 nan 8.370 nan 0.000 0.463 216 Y N -1.178 119.120 120.300 -0.004 0.000 2.373 216 Y HA 0.424 4.973 4.550 -0.001 0.000 0.336 216 Y C -1.137 174.803 175.900 0.067 0.000 0.979 216 Y CA -1.126 56.972 58.100 -0.004 0.000 1.080 216 Y CB 1.625 40.030 38.460 -0.092 0.000 1.190 216 Y HN -0.166 nan 8.280 nan 0.000 0.446 217 Y N 2.236 122.629 120.300 0.155 0.000 2.327 217 Y HA 0.746 5.295 4.550 -0.001 0.000 0.325 217 Y C -0.623 175.410 175.900 0.221 0.000 0.999 217 Y CA -0.910 57.242 58.100 0.088 0.000 1.195 217 Y CB 1.053 39.403 38.460 -0.184 0.000 1.132 217 Y HN 0.800 nan 8.280 nan 0.000 0.455 218 A N 5.939 128.862 122.820 0.171 0.000 2.306 218 A HA 0.805 5.124 4.320 -0.001 0.000 0.314 218 A C -1.259 176.497 177.584 0.286 0.000 1.164 218 A CA -0.218 51.888 52.037 0.116 0.000 0.822 218 A CB 0.196 19.173 19.000 -0.039 0.000 1.130 218 A HN 0.759 nan 8.150 nan 0.000 0.496 219 F N -0.895 119.172 119.950 0.196 0.000 2.831 219 F HA 0.848 5.374 4.527 -0.002 0.000 0.318 219 F C -0.511 175.444 175.800 0.260 0.000 1.174 219 F CA -0.607 57.554 58.000 0.267 0.000 0.918 219 F CB 1.245 40.513 39.000 0.446 0.000 1.364 219 F HN 0.586 nan 8.300 nan 0.000 0.475 220 T N -1.263 113.606 114.554 0.525 0.000 2.883 220 T HA 0.582 4.931 4.350 -0.001 0.000 0.296 220 T C 0.322 175.394 174.700 0.620 0.000 1.117 220 T CA -0.122 62.233 62.100 0.426 0.000 1.006 220 T CB 1.551 70.624 68.868 0.342 0.000 1.191 220 T HN 1.138 nan 8.240 nan 0.000 0.508 221 G N 0.353 109.473 108.800 0.534 0.000 3.020 221 G HA2 0.065 4.024 3.960 -0.001 0.000 0.217 221 G HA3 0.065 4.024 3.960 -0.001 0.000 0.217 221 G C 1.037 176.229 174.900 0.487 0.000 1.144 221 G CA 0.129 45.567 45.100 0.563 0.000 0.760 221 G HN 0.888 nan 8.290 nan 0.000 0.548 222 H N -0.554 118.702 119.070 0.311 0.000 2.539 222 H HA 0.536 5.091 4.556 -0.001 0.000 0.267 222 H C 1.239 176.696 175.328 0.215 0.000 0.982 222 H CA 0.515 56.709 56.048 0.242 0.000 1.146 222 H CB 0.082 29.948 29.762 0.174 0.000 1.382 222 H HN 0.235 nan 8.280 nan 0.000 0.577 223 A N 1.016 123.752 122.820 -0.140 0.000 3.334 223 A HA 0.184 4.503 4.320 -0.001 0.000 0.201 223 A C 1.529 179.092 177.584 -0.035 0.000 2.125 223 A CA -0.172 51.753 52.037 -0.186 0.000 1.573 223 A CB -1.059 17.806 19.000 -0.225 0.000 1.197 223 A HN 0.327 nan 8.150 nan 0.000 0.371 224 W N -0.496 120.812 121.300 0.013 0.000 2.350 224 W HA -0.070 4.589 4.660 -0.002 0.000 0.289 224 W C 1.790 178.360 176.519 0.084 0.000 1.215 224 W CA 0.776 58.097 57.345 -0.040 0.000 1.236 224 W CB -0.564 28.710 29.460 -0.310 0.000 1.130 224 W HN 0.446 nan 8.180 nan 0.000 0.541 225 F N 0.141 120.293 119.950 0.337 0.000 2.699 225 F HA 0.123 4.649 4.527 -0.001 0.000 0.298 225 F C 1.974 178.078 175.800 0.507 0.000 1.154 225 F CA 0.628 58.809 58.000 0.302 0.000 1.457 225 F CB -0.459 38.708 39.000 0.278 0.000 1.106 225 F HN -0.067 nan 8.300 nan 0.000 0.585 226 A N 0.672 123.838 122.820 0.578 0.000 2.826 226 A HA -0.167 4.153 4.320 -0.001 0.000 0.274 226 A C 1.005 178.833 177.584 0.407 0.000 1.443 226 A CA 0.451 52.791 52.037 0.506 0.000 0.833 226 A CB -2.171 17.221 19.000 0.655 0.000 1.023 226 A HN 0.506 nan 8.150 nan 0.000 0.600 227 G N -0.702 108.331 108.800 0.389 0.000 2.543 227 G HA2 0.620 4.580 3.960 -0.001 0.000 0.290 227 G HA3 0.620 4.580 3.960 -0.001 0.000 0.290 227 G C -1.939 173.121 174.900 0.266 0.000 1.310 227 G CA -0.745 44.531 45.100 0.293 0.000 1.025 227 G HN 0.434 nan 8.290 nan 0.000 0.502 228 P HA 0.353 nan 4.420 nan 0.000 0.276 228 P C -0.263 177.142 177.300 0.176 0.000 1.244 228 P CA -0.157 63.047 63.100 0.172 0.000 0.801 228 P CB 1.141 32.921 31.700 0.133 0.000 1.006 229 A N 1.010 123.891 122.820 0.101 0.000 2.511 229 A HA 0.449 4.768 4.320 -0.001 0.000 0.242 229 A C 1.338 178.911 177.584 -0.018 0.000 1.069 229 A CA 0.824 52.828 52.037 -0.054 0.000 0.763 229 A CB -1.380 17.555 19.000 -0.108 0.000 1.001 229 A HN 0.880 nan 8.150 nan 0.000 0.498 230 G N 0.350 109.118 108.800 -0.053 0.000 2.192 230 G HA2 0.007 3.967 3.960 -0.001 0.000 0.193 230 G HA3 0.007 3.967 3.960 -0.001 0.000 0.193 230 G C -0.129 174.839 174.900 0.114 0.000 0.999 230 G CA -0.004 45.112 45.100 0.027 0.000 0.659 230 G HN 1.616 nan 8.290 nan 0.000 0.503 231 V N 0.098 120.105 119.914 0.154 0.000 2.686 231 V HA 0.923 5.042 4.120 -0.001 0.000 0.306 231 V C 0.576 176.772 176.094 0.171 0.000 1.065 231 V CA 0.136 62.541 62.300 0.176 0.000 0.894 231 V CB 1.442 33.386 31.823 0.202 0.000 1.004 231 V HN 1.125 nan 8.190 nan 0.000 0.424 232 G N 1.861 110.714 108.800 0.088 0.000 2.870 232 G HA2 0.921 4.880 3.960 -0.001 0.000 0.299 232 G HA3 0.921 4.880 3.960 -0.001 0.000 0.299 232 G C -0.552 174.259 174.900 -0.149 0.000 1.324 232 G CA -0.175 44.954 45.100 0.048 0.000 0.808 232 G HN 1.216 nan 8.290 nan 0.000 0.535 233 G N -1.791 106.657 108.800 -0.588 0.000 2.608 233 G HA2 0.663 4.623 3.960 -0.001 0.000 0.291 233 G HA3 0.663 4.623 3.960 -0.001 0.000 0.291 233 G C -2.337 171.877 174.900 -1.143 0.000 1.425 233 G CA -0.383 44.267 45.100 -0.750 0.000 0.787 233 G HN 1.456 nan 8.290 nan 0.000 0.484 234 L N -0.178 120.781 121.223 -0.440 0.000 2.455 234 L HA 0.811 5.150 4.340 -0.001 0.000 0.264 234 L C -1.754 175.251 176.870 0.225 0.000 0.968 234 L CA -1.103 53.669 54.840 -0.113 0.000 0.827 234 L CB 2.021 44.009 42.059 -0.118 0.000 1.317 234 L HN 0.757 nan 8.230 nan 0.000 0.407 235 Y N 5.329 125.772 120.300 0.239 0.000 2.360 235 Y HA 0.824 5.373 4.550 -0.001 0.000 0.337 235 Y C -1.163 174.811 175.900 0.123 0.000 1.039 235 Y CA -0.783 57.434 58.100 0.197 0.000 1.109 235 Y CB 1.299 39.872 38.460 0.188 0.000 1.201 235 Y HN 0.568 nan 8.280 nan 0.000 0.458 236 I N 6.185 126.293 120.570 -0.770 0.000 2.512 236 I HA 0.165 4.334 4.170 -0.001 0.000 0.287 236 I C -0.900 174.723 176.117 -0.824 0.000 1.069 236 I CA -0.904 60.068 61.300 -0.547 0.000 1.056 236 I CB 1.633 39.557 38.000 -0.126 0.000 1.229 236 I HN 0.737 nan 8.210 nan 0.000 0.429 237 H N 4.099 122.735 119.070 -0.723 0.000 2.897 237 H HA 0.074 4.629 4.556 -0.001 0.000 0.347 237 H C 1.411 176.610 175.328 -0.215 0.000 1.068 237 H CA 1.264 57.089 56.048 -0.371 0.000 1.426 237 H CB 1.516 31.169 29.762 -0.182 0.000 1.410 237 H HN 0.764 nan 8.280 nan 0.000 0.597 238 G N 3.346 111.944 108.800 -0.337 0.000 2.475 238 G HA2 -0.294 3.666 3.960 -0.001 0.000 0.220 238 G HA3 -0.294 3.666 3.960 -0.001 0.000 0.220 238 G C 1.071 175.991 174.900 0.034 0.000 1.125 238 G CA 0.999 46.022 45.100 -0.127 0.000 0.755 238 G HN 0.729 nan 8.290 nan 0.000 0.565 239 D N -0.568 119.974 120.400 0.236 0.000 2.317 239 D HA -0.004 4.635 4.640 -0.001 0.000 0.211 239 D C 1.963 178.294 176.300 0.051 0.000 0.966 239 D CA 0.444 54.531 54.000 0.144 0.000 0.876 239 D CB 0.063 40.951 40.800 0.146 0.000 0.927 239 D HN 0.350 nan 8.370 nan 0.000 0.519 240 C N 0.143 119.459 119.300 0.027 0.000 2.926 240 C HA 0.174 4.634 4.460 -0.001 0.000 0.272 240 C C 2.396 177.425 174.990 0.066 0.000 1.249 240 C CA -0.612 58.405 59.018 -0.001 0.000 1.691 240 C CB -0.665 26.979 27.740 -0.160 0.000 1.983 240 C HN 0.246 nan 8.230 nan 0.000 0.615 241 L N 2.539 123.792 121.223 0.051 0.000 2.043 241 L HA -0.048 4.291 4.340 -0.001 0.000 0.212 241 L C 2.367 179.284 176.870 0.078 0.000 1.075 241 L CA 2.534 57.423 54.840 0.082 0.000 0.752 241 L CB -1.121 40.971 42.059 0.054 0.000 0.891 241 L HN 0.344 nan 8.230 nan 0.000 0.432 242 G N -1.447 107.381 108.800 0.046 0.000 2.470 242 G HA2 -0.230 3.729 3.960 -0.001 0.000 0.220 242 G HA3 -0.230 3.729 3.960 -0.001 0.000 0.220 242 G C 1.364 176.273 174.900 0.015 0.000 1.121 242 G CA 0.762 45.882 45.100 0.034 0.000 0.766 242 G HN 0.589 nan 8.290 nan 0.000 0.553 243 E N -0.516 119.687 120.200 0.004 0.000 2.427 243 E HA 0.092 4.441 4.350 -0.001 0.000 0.196 243 E C 0.072 176.608 176.600 -0.108 0.000 1.028 243 E CA -0.040 56.327 56.400 -0.055 0.000 0.864 243 E CB 0.224 29.892 29.700 -0.054 0.000 0.813 243 E HN 0.419 nan 8.360 nan 0.000 0.514 244 I N 2.570 123.110 120.570 -0.050 0.000 2.306 244 I HA 0.091 4.260 4.170 -0.001 0.000 0.288 244 I C -0.270 175.869 176.117 0.036 0.000 1.036 244 I CA -0.532 60.713 61.300 -0.092 0.000 1.221 244 I CB 0.724 38.617 38.000 -0.179 0.000 1.385 244 I HN -0.095 nan 8.210 nan 0.000 0.472 245 N N 7.970 126.659 118.700 -0.018 0.000 2.488 245 N HA 0.271 5.010 4.740 -0.001 0.000 0.274 245 N C -2.423 173.120 175.510 0.056 0.000 1.111 245 N CA -1.296 51.758 53.050 0.006 0.000 0.974 245 N CB 0.838 39.340 38.487 0.024 0.000 1.089 245 N HN 0.186 nan 8.380 nan 0.000 0.465 246 P HA 0.116 nan 4.420 nan 0.000 0.269 246 P C 0.194 177.507 177.300 0.021 0.000 1.209 246 P CA 0.131 63.169 63.100 -0.104 0.000 0.776 246 P CB 0.923 32.053 31.700 -0.950 0.000 0.876 247 T N 0.134 114.758 114.554 0.118 0.000 3.447 247 T HA 0.117 4.466 4.350 -0.001 0.000 0.218 247 T C -0.001 174.848 174.700 0.249 0.000 0.972 247 T CA 0.029 62.231 62.100 0.170 0.000 1.264 247 T CB -0.596 68.363 68.868 0.152 0.000 1.284 247 T HN 0.254 nan 8.240 nan 0.000 0.361 248 Y N 3.363 123.654 120.300 -0.015 0.000 2.531 248 Y HA 0.420 4.969 4.550 -0.001 0.000 0.347 248 Y C 0.332 176.238 175.900 0.010 0.000 1.024 248 Y CA -0.965 57.123 58.100 -0.020 0.000 1.306 248 Y CB 0.321 38.755 38.460 -0.043 0.000 1.149 248 Y HN 0.095 nan 8.280 nan 0.000 0.527 249 V N 1.012 121.011 119.914 0.143 0.000 3.155 249 V HA 1.083 5.202 4.120 -0.001 0.000 0.313 249 V C -0.136 176.002 176.094 0.074 0.000 1.162 249 V CA -0.392 61.976 62.300 0.113 0.000 1.048 249 V CB 1.668 33.613 31.823 0.203 0.000 1.092 249 V HN 0.750 nan 8.190 nan 0.000 0.447 250 G N -0.883 107.953 108.800 0.059 0.000 2.578 250 G HA2 0.282 4.241 3.960 -0.001 0.000 0.302 250 G HA3 0.282 4.241 3.960 -0.001 0.000 0.302 250 G C -0.245 174.702 174.900 0.078 0.000 1.243 250 G CA 0.034 45.161 45.100 0.045 0.000 0.843 250 G HN 1.304 nan 8.290 nan 0.000 0.486 251 W N 0.091 121.487 121.300 0.161 0.000 2.525 251 W HA 0.068 4.728 4.660 -0.001 0.000 0.259 251 W C 1.179 177.850 176.519 0.253 0.000 1.253 251 W CA 0.488 57.977 57.345 0.240 0.000 1.262 251 W CB -0.254 29.368 29.460 0.271 0.000 1.122 251 W HN 0.352 nan 8.180 nan 0.000 0.607 252 R N 0.663 120.941 120.500 -0.370 0.000 2.297 252 R HA 0.036 4.375 4.340 -0.001 0.000 0.197 252 R C 2.114 178.378 176.300 -0.059 0.000 0.943 252 R CA 0.891 56.817 56.100 -0.289 0.000 1.038 252 R CB 0.070 30.038 30.300 -0.553 0.000 0.957 252 R HN 0.030 nan 8.270 nan 0.000 0.484 253 S N 0.663 116.361 115.700 -0.005 0.000 2.478 253 S HA 0.079 4.548 4.470 -0.001 0.000 0.222 253 S C 0.988 175.693 174.600 0.176 0.000 1.008 253 S CA 0.200 58.439 58.200 0.066 0.000 0.928 253 S CB 0.070 63.353 63.200 0.139 0.000 0.781 253 S HN 0.266 nan 8.310 nan 0.000 0.518 254 I N 0.692 121.308 120.570 0.078 0.000 3.237 254 I HA 0.628 4.797 4.170 -0.001 0.000 0.308 254 I C -0.291 175.738 176.117 -0.145 0.000 1.093 254 I CA -0.791 60.472 61.300 -0.061 0.000 1.001 254 I CB 0.959 38.789 38.000 -0.283 0.000 1.245 254 I HN 0.019 nan 8.210 nan 0.000 0.485 255 T N 0.016 114.447 114.554 -0.205 0.000 2.945 255 T HA 0.680 5.029 4.350 -0.001 0.000 0.286 255 T C -0.902 173.636 174.700 -0.270 0.000 1.025 255 T CA -0.356 61.691 62.100 -0.089 0.000 1.039 255 T CB 1.369 70.227 68.868 -0.016 0.000 1.068 255 T HN 0.512 nan 8.240 nan 0.000 0.497 256 Y N -0.607 119.708 120.300 0.025 0.000 2.549 256 Y HA 0.692 5.241 4.550 -0.001 0.000 0.339 256 Y C 0.941 176.844 175.900 0.005 0.000 1.053 256 Y CA -0.751 57.359 58.100 0.018 0.000 1.105 256 Y CB 1.865 40.348 38.460 0.038 0.000 1.258 256 Y HN 1.107 nan 8.280 nan 0.000 0.478 257 G N -0.177 108.721 108.800 0.163 0.000 2.613 257 G HA2 0.469 4.428 3.960 -0.001 0.000 0.303 257 G HA3 0.469 4.428 3.960 -0.001 0.000 0.303 257 G C 0.663 175.612 174.900 0.082 0.000 1.312 257 G CA -0.369 44.782 45.100 0.085 0.000 1.036 257 G HN 0.826 nan 8.290 nan 0.000 0.513 258 A N -0.449 122.399 122.820 0.047 0.000 1.917 258 A HA -0.079 4.240 4.320 -0.001 0.000 0.219 258 A C 1.977 179.581 177.584 0.034 0.000 1.182 258 A CA 1.823 53.880 52.037 0.034 0.000 0.633 258 A CB -0.307 18.706 19.000 0.022 0.000 0.819 258 A HN 0.528 nan 8.150 nan 0.000 0.448 259 K N -1.690 118.733 120.400 0.038 0.000 2.410 259 K HA 0.300 4.619 4.320 -0.001 0.000 0.200 259 K C 0.830 177.462 176.600 0.052 0.000 1.023 259 K CA 0.415 56.722 56.287 0.034 0.000 1.149 259 K CB 0.072 32.587 32.500 0.025 0.000 0.859 259 K HN 0.675 nan 8.250 nan 0.000 0.514 260 G N 2.473 111.325 108.800 0.087 0.000 2.141 260 G HA2 -0.239 3.720 3.960 -0.001 0.000 0.242 260 G HA3 -0.239 3.720 3.960 -0.001 0.000 0.242 260 G C -0.179 174.872 174.900 0.251 0.000 0.982 260 G CA 0.260 45.447 45.100 0.145 0.000 0.662 260 G HN 0.417 nan 8.290 nan 0.000 0.527 261 E N 0.545 120.839 120.200 0.156 0.000 2.283 261 E HA 0.568 4.917 4.350 -0.001 0.000 0.271 261 E C -2.844 173.764 176.600 0.014 0.000 1.031 261 E CA -2.544 53.910 56.400 0.089 0.000 0.868 261 E CB 0.963 30.681 29.700 0.030 0.000 1.094 261 E HN 0.120 nan 8.360 nan 0.000 0.401 262 P HA 0.062 nan 4.420 nan 0.000 0.267 262 P C 0.192 177.367 177.300 -0.207 0.000 1.205 262 P CA 0.271 63.217 63.100 -0.256 0.000 0.765 262 P CB 0.547 32.098 31.700 -0.247 0.000 0.828 263 T N -0.324 114.092 114.554 -0.230 0.000 3.004 263 T HA 0.545 4.894 4.350 -0.001 0.000 0.266 263 T C 0.573 175.136 174.700 -0.229 0.000 0.986 263 T CA 0.144 62.139 62.100 -0.175 0.000 0.902 263 T CB 0.015 68.827 68.868 -0.094 0.000 1.118 263 T HN 0.560 nan 8.240 nan 0.000 0.522 264 G N -0.203 108.398 108.800 -0.332 0.000 2.317 264 G HA2 0.398 4.357 3.960 -0.001 0.000 0.293 264 G HA3 0.398 4.357 3.960 -0.001 0.000 0.293 264 G C -2.097 172.560 174.900 -0.406 0.000 1.287 264 G CA -1.304 43.556 45.100 -0.401 0.000 0.850 264 G HN 0.257 nan 8.290 nan 0.000 0.515 265 W N 0.960 122.202 121.300 -0.097 0.000 2.316 265 W HA 0.611 5.271 4.660 -0.001 0.000 0.321 265 W C 0.829 177.279 176.519 -0.114 0.000 1.203 265 W CA -0.055 57.214 57.345 -0.127 0.000 1.214 265 W CB 1.551 30.921 29.460 -0.149 0.000 1.169 265 W HN 0.779 nan 8.180 nan 0.000 0.561 266 A N 2.011 124.941 122.820 0.184 0.000 2.429 266 A HA 0.052 4.371 4.320 -0.001 0.000 0.242 266 A C 0.244 177.851 177.584 0.039 0.000 1.088 266 A CA -0.316 51.768 52.037 0.078 0.000 0.784 266 A CB 0.159 19.192 19.000 0.054 0.000 1.038 266 A HN 0.700 nan 8.150 nan 0.000 0.501 267 E N 0.269 120.487 120.200 0.029 0.000 2.415 267 E HA 0.343 4.692 4.350 -0.001 0.000 0.262 267 E C 1.305 177.895 176.600 -0.016 0.000 1.038 267 E CA 0.595 57.003 56.400 0.014 0.000 0.921 267 E CB 0.159 29.873 29.700 0.023 0.000 0.950 267 E HN 1.318 nan 8.360 nan 0.000 0.438 268 G N 3.399 112.187 108.800 -0.020 0.000 2.684 268 G HA2 -0.417 3.542 3.960 -0.001 0.000 0.332 268 G HA3 -0.417 3.542 3.960 -0.001 0.000 0.332 268 G C 0.925 175.792 174.900 -0.055 0.000 1.306 268 G CA 0.406 45.492 45.100 -0.023 0.000 1.002 268 G HN 0.880 nan 8.290 nan 0.000 0.545 269 G N -0.297 108.511 108.800 0.014 0.000 2.598 269 G HA2 0.068 4.027 3.960 -0.001 0.000 0.215 269 G HA3 0.068 4.027 3.960 -0.001 0.000 0.215 269 G C 1.568 176.473 174.900 0.008 0.000 1.131 269 G CA 1.439 46.587 45.100 0.080 0.000 0.785 269 G HN 0.734 nan 8.290 nan 0.000 0.539 270 K N 0.630 121.003 120.400 -0.045 0.000 2.280 270 K HA -0.101 4.218 4.320 -0.001 0.000 0.202 270 K C 2.514 179.031 176.600 -0.138 0.000 1.047 270 K CA 0.993 57.252 56.287 -0.047 0.000 0.942 270 K CB -0.109 32.385 32.500 -0.011 0.000 0.739 270 K HN 0.446 nan 8.250 nan 0.000 0.457 271 R N 0.281 120.581 120.500 -0.334 0.000 2.285 271 R HA -0.084 4.255 4.340 -0.001 0.000 0.213 271 R C 0.896 176.791 176.300 -0.674 0.000 1.068 271 R CA 1.190 56.970 56.100 -0.533 0.000 1.004 271 R CB -0.313 29.476 30.300 -0.852 0.000 0.873 271 R HN 0.160 nan 8.270 nan 0.000 0.467 272 F N 1.299 121.169 119.950 -0.133 0.000 2.664 272 F HA 0.319 4.845 4.527 -0.001 0.000 0.303 272 F C 0.066 175.822 175.800 -0.073 0.000 1.092 272 F CA -0.667 57.257 58.000 -0.126 0.000 1.305 272 F CB 0.440 39.363 39.000 -0.127 0.000 1.054 272 F HN -0.056 nan 8.300 nan 0.000 0.565 273 E N 0.337 120.556 120.200 0.032 0.000 2.216 273 E HA 0.282 4.631 4.350 -0.001 0.000 0.279 273 E C 0.337 176.907 176.600 -0.050 0.000 0.997 273 E CA -0.380 56.026 56.400 0.010 0.000 0.817 273 E CB 2.662 32.362 29.700 -0.000 0.000 1.096 273 E HN -0.041 nan 8.360 nan 0.000 0.393 274 V N 1.408 121.290 119.914 -0.055 0.000 2.398 274 V HA 0.218 4.337 4.120 -0.001 0.000 0.236 274 V C 0.598 176.502 176.094 -0.316 0.000 1.054 274 V CA 1.561 63.801 62.300 -0.100 0.000 1.060 274 V CB -0.145 31.681 31.823 0.005 0.000 0.707 274 V HN 0.822 nan 8.190 nan 0.000 0.480 275 A N -1.249 121.390 122.820 -0.302 0.000 4.812 275 A HA 0.497 4.816 4.320 -0.001 0.000 0.246 275 A C -0.113 177.418 177.584 -0.089 0.000 0.986 275 A CA 0.097 51.838 52.037 -0.494 0.000 0.616 275 A CB -0.050 18.892 19.000 -0.097 0.000 1.826 275 A HN 0.119 nan 8.150 nan 0.000 0.887 276 T N 1.977 116.714 114.554 0.305 0.000 2.905 276 T HA 0.454 4.803 4.350 -0.001 0.000 0.299 276 T C 0.214 174.883 174.700 -0.052 0.000 1.024 276 T CA 0.978 63.249 62.100 0.285 0.000 1.151 276 T CB -0.090 68.961 68.868 0.305 0.000 0.987 276 T HN 0.621 nan 8.240 nan 0.000 0.535 277 S N 1.033 116.485 115.700 -0.414 0.000 2.709 277 S HA 0.671 5.140 4.470 -0.001 0.000 0.302 277 S C 0.070 174.111 174.600 -0.932 0.000 1.127 277 S CA -0.906 56.982 58.200 -0.520 0.000 0.905 277 S CB 1.622 64.642 63.200 -0.300 0.000 1.151 277 S HN 0.804 nan 8.310 nan 0.000 0.510 278 A N 1.045 123.528 122.820 -0.562 0.000 2.990 278 A HA 0.333 4.652 4.320 -0.001 0.000 0.282 278 A C 0.370 177.614 177.584 -0.566 0.000 1.688 278 A CA -0.136 51.633 52.037 -0.446 0.000 1.391 278 A CB -1.258 17.642 19.000 -0.166 0.000 1.112 278 A HN 0.845 nan 8.150 nan 0.000 0.588 279 Y N 1.291 121.312 120.300 -0.464 0.000 2.151 279 Y HA -0.210 4.339 4.550 -0.001 0.000 0.284 279 Y C -0.345 175.378 175.900 -0.295 0.000 1.166 279 Y CA 1.817 59.596 58.100 -0.536 0.000 1.163 279 Y CB -1.317 36.971 38.460 -0.285 0.000 0.974 279 Y HN 0.464 nan 8.280 nan 0.000 0.511 280 P HA -0.166 nan 4.420 nan 0.000 0.218 280 P C 1.074 178.335 177.300 -0.065 0.000 1.148 280 P CA 1.483 64.449 63.100 -0.223 0.000 0.822 280 P CB 0.016 31.289 31.700 -0.712 0.000 0.784 281 Q N -1.791 117.996 119.800 -0.023 0.000 2.167 281 Q HA -0.129 4.210 4.340 -0.001 0.000 0.202 281 Q C 2.002 178.149 176.000 0.246 0.000 0.970 281 Q CA 1.480 57.347 55.803 0.107 0.000 0.855 281 Q CB -1.081 27.729 28.738 0.120 0.000 0.911 281 Q HN 0.457 nan 8.270 nan 0.000 0.438 282 Y N -0.518 119.813 120.300 0.052 0.000 2.128 282 Y HA -0.278 4.271 4.550 -0.001 0.000 0.284 282 Y C 2.254 178.174 175.900 0.033 0.000 1.154 282 Y CA 0.301 58.438 58.100 0.062 0.000 1.149 282 Y CB -0.137 38.378 38.460 0.092 0.000 0.976 282 Y HN 0.211 nan 8.280 nan 0.000 0.505 283 A N 0.299 123.233 122.820 0.189 0.000 1.972 283 A HA -0.132 4.188 4.320 -0.001 0.000 0.219 283 A C 2.415 180.040 177.584 0.069 0.000 1.169 283 A CA 1.642 53.731 52.037 0.085 0.000 0.635 283 A CB -1.348 17.678 19.000 0.042 0.000 0.810 283 A HN 0.503 nan 8.150 nan 0.000 0.446 284 G N -0.124 108.729 108.800 0.089 0.000 2.404 284 G HA2 -0.114 3.846 3.960 -0.001 0.000 0.215 284 G HA3 -0.114 3.846 3.960 -0.001 0.000 0.215 284 G C 1.470 176.422 174.900 0.086 0.000 1.174 284 G CA 1.133 46.281 45.100 0.080 0.000 0.780 284 G HN 0.502 nan 8.290 nan 0.000 0.537 285 L N 0.497 121.787 121.223 0.112 0.000 2.046 285 L HA 0.101 4.440 4.340 -0.001 0.000 0.208 285 L C 2.542 179.437 176.870 0.043 0.000 1.077 285 L CA 1.327 56.228 54.840 0.102 0.000 0.747 285 L CB -0.551 41.569 42.059 0.101 0.000 0.896 285 L HN 0.209 nan 8.230 nan 0.000 0.432 286 L N -0.688 120.550 121.223 0.026 0.000 2.012 286 L HA -0.250 4.090 4.340 -0.001 0.000 0.210 286 L C 2.534 179.398 176.870 -0.011 0.000 1.073 286 L CA 1.752 56.587 54.840 -0.008 0.000 0.748 286 L CB -0.591 41.465 42.059 -0.005 0.000 0.891 286 L HN 0.447 nan 8.230 nan 0.000 0.431 287 A N -0.515 122.304 122.820 -0.001 0.000 1.933 287 A HA -0.188 4.131 4.320 -0.001 0.000 0.218 287 A C 2.392 179.954 177.584 -0.037 0.000 1.175 287 A CA 1.736 53.761 52.037 -0.020 0.000 0.628 287 A CB -0.691 18.299 19.000 -0.017 0.000 0.814 287 A HN 0.569 nan 8.150 nan 0.000 0.444 288 A N -0.344 122.475 122.820 -0.002 0.000 1.898 288 A HA 0.028 4.347 4.320 -0.001 0.000 0.216 288 A C 2.165 179.767 177.584 0.031 0.000 1.181 288 A CA 1.330 53.366 52.037 -0.001 0.000 0.620 288 A CB -0.560 18.530 19.000 0.150 0.000 0.819 288 A HN 0.458 nan 8.150 nan 0.000 0.442 289 L N -0.710 120.556 121.223 0.072 0.000 2.012 289 L HA -0.287 4.053 4.340 -0.001 0.000 0.210 289 L C 2.900 179.796 176.870 0.043 0.000 1.073 289 L CA 1.837 56.717 54.840 0.067 0.000 0.748 289 L CB -0.612 41.385 42.059 -0.103 0.000 0.891 289 L HN 0.500 nan 8.230 nan 0.000 0.431 290 Q N -0.613 119.179 119.800 -0.014 0.000 2.224 290 Q HA -0.215 4.124 4.340 -0.001 0.000 0.203 290 Q C 2.156 178.140 176.000 -0.028 0.000 0.970 290 Q CA 1.067 56.856 55.803 -0.023 0.000 0.865 290 Q CB -0.171 28.546 28.738 -0.034 0.000 0.922 290 Q HN 0.360 nan 8.270 nan 0.000 0.445 291 L N -0.325 120.853 121.223 -0.074 0.000 2.093 291 L HA -0.143 4.196 4.340 -0.001 0.000 0.208 291 L C 1.679 178.515 176.870 -0.057 0.000 1.085 291 L CA 1.893 56.665 54.840 -0.112 0.000 0.755 291 L CB -0.261 41.663 42.059 -0.225 0.000 0.904 291 L HN 0.160 nan 8.230 nan 0.000 0.435 292 H N -1.224 117.930 119.070 0.141 0.000 2.423 292 H HA -0.066 4.489 4.556 -0.001 0.000 0.297 292 H C 2.082 177.430 175.328 0.034 0.000 1.075 292 H CA 1.504 57.646 56.048 0.156 0.000 1.342 292 H CB 0.131 30.036 29.762 0.237 0.000 1.395 292 H HN 0.480 nan 8.280 nan 0.000 0.530 293 Q N 0.342 120.209 119.800 0.111 0.000 2.230 293 Q HA -0.053 4.286 4.340 -0.001 0.000 0.202 293 Q C 1.873 177.874 176.000 0.002 0.000 0.963 293 Q CA 0.677 56.497 55.803 0.028 0.000 0.866 293 Q CB 0.118 28.855 28.738 -0.001 0.000 0.931 293 Q HN 0.513 nan 8.270 nan 0.000 0.452 294 R N 0.229 120.733 120.500 0.007 0.000 2.236 294 R HA -0.032 4.307 4.340 -0.001 0.000 0.208 294 R C 1.760 178.058 176.300 -0.003 0.000 1.036 294 R CA 0.503 56.601 56.100 -0.004 0.000 1.001 294 R CB 0.212 30.508 30.300 -0.006 0.000 0.896 294 R HN 0.216 nan 8.270 nan 0.000 0.464 295 Q N -0.195 119.607 119.800 0.003 0.000 2.424 295 Q HA 0.156 4.495 4.340 -0.001 0.000 0.204 295 Q C 0.762 176.698 176.000 -0.106 0.000 0.933 295 Q CA 0.665 56.450 55.803 -0.030 0.000 0.929 295 Q CB 1.241 29.965 28.738 -0.024 0.000 1.037 295 Q HN 0.405 nan 8.270 nan 0.000 0.511 296 G N 0.223 108.968 108.800 -0.091 0.000 2.361 296 G HA2 -0.051 3.908 3.960 -0.001 0.000 0.331 296 G HA3 -0.051 3.908 3.960 -0.001 0.000 0.331 296 G C -0.516 174.328 174.900 -0.093 0.000 1.324 296 G CA -0.445 44.597 45.100 -0.097 0.000 0.984 296 G HN 0.085 nan 8.290 nan 0.000 0.586 297 T N -1.328 113.177 114.554 -0.081 0.000 2.813 297 T HA 0.603 4.952 4.350 -0.001 0.000 0.297 297 T C 1.934 176.584 174.700 -0.084 0.000 1.036 297 T CA 0.928 62.984 62.100 -0.073 0.000 1.044 297 T CB 1.372 70.204 68.868 -0.061 0.000 0.993 297 T HN 2.166 nan 8.240 nan 0.000 0.535 298 A N 0.550 123.321 122.820 -0.082 0.000 1.940 298 A HA -0.100 4.219 4.320 -0.001 0.000 0.219 298 A C 2.368 179.922 177.584 -0.050 0.000 1.176 298 A CA 1.488 53.474 52.037 -0.085 0.000 0.631 298 A CB -0.941 17.987 19.000 -0.121 0.000 0.814 298 A HN 0.910 nan 8.150 nan 0.000 0.446 299 E N 0.143 120.318 120.200 -0.041 0.000 2.072 299 E HA -0.173 4.176 4.350 -0.001 0.000 0.191 299 E C 1.976 178.598 176.600 0.037 0.000 0.985 299 E CA 1.454 57.864 56.400 0.016 0.000 0.801 299 E CB -0.256 29.441 29.700 -0.005 0.000 0.750 299 E HN 0.797 nan 8.360 nan 0.000 0.452 300 E N -0.001 120.185 120.200 -0.023 0.000 2.106 300 E HA -0.139 4.210 4.350 -0.001 0.000 0.192 300 E C 2.289 178.848 176.600 -0.069 0.000 0.984 300 E CA 0.642 57.015 56.400 -0.046 0.000 0.806 300 E CB -0.129 29.529 29.700 -0.070 0.000 0.750 300 E HN 0.120 nan 8.360 nan 0.000 0.458 301 R N -0.003 120.431 120.500 -0.109 0.000 2.092 301 R HA -0.138 4.202 4.340 -0.001 0.000 0.231 301 R C 2.261 178.573 176.300 0.020 0.000 1.119 301 R CA 1.263 57.273 56.100 -0.149 0.000 0.970 301 R CB -0.318 29.820 30.300 -0.271 0.000 0.864 301 R HN 0.302 nan 8.270 nan 0.000 0.440 302 Y N 1.572 121.818 120.300 -0.090 0.000 2.145 302 Y HA -0.250 4.299 4.550 -0.001 0.000 0.286 302 Y C 2.317 178.178 175.900 -0.065 0.000 1.145 302 Y CA 1.315 59.358 58.100 -0.095 0.000 1.148 302 Y CB 0.152 38.539 38.460 -0.122 0.000 0.981 302 Y HN -0.022 nan 8.280 nan 0.000 0.507 303 Q N 0.436 120.121 119.800 -0.191 0.000 2.124 303 Q HA -0.155 4.185 4.340 -0.001 0.000 0.202 303 Q C 2.536 178.432 176.000 -0.173 0.000 0.977 303 Q CA 1.328 56.981 55.803 -0.251 0.000 0.850 303 Q CB -0.772 27.907 28.738 -0.098 0.000 0.901 303 Q HN 0.658 nan 8.270 nan 0.000 0.429 304 A N 0.973 123.743 122.820 -0.084 0.000 1.877 304 A HA -0.152 4.168 4.320 -0.001 0.000 0.216 304 A C 2.199 179.781 177.584 -0.003 0.000 1.186 304 A CA 1.117 53.144 52.037 -0.017 0.000 0.620 304 A CB -0.693 18.332 19.000 0.042 0.000 0.822 304 A HN 0.305 nan 8.150 nan 0.000 0.443 305 I N -0.571 119.995 120.570 -0.007 0.000 2.163 305 I HA -0.345 3.824 4.170 -0.001 0.000 0.243 305 I C 2.462 178.527 176.117 -0.087 0.000 1.085 305 I CA 1.287 62.586 61.300 -0.003 0.000 1.347 305 I CB -0.416 37.566 38.000 -0.030 0.000 1.044 305 I HN 0.388 nan 8.210 nan 0.000 0.408 306 C N 0.031 119.183 119.300 -0.247 0.000 2.435 306 C HA -0.148 4.311 4.460 -0.001 0.000 0.279 306 C C 2.793 177.723 174.990 -0.101 0.000 1.321 306 C CA 0.673 59.541 59.018 -0.249 0.000 1.752 306 C CB -1.048 26.419 27.740 -0.455 0.000 1.959 306 C HN 0.515 nan 8.230 nan 0.000 0.500 307 Q N 0.081 119.842 119.800 -0.065 0.000 2.119 307 Q HA -0.138 4.201 4.340 -0.001 0.000 0.201 307 Q C 2.432 178.489 176.000 0.095 0.000 0.972 307 Q CA 1.454 57.267 55.803 0.016 0.000 0.847 307 Q CB -0.050 28.690 28.738 0.003 0.000 0.903 307 Q HN 0.625 nan 8.270 nan 0.000 0.433 308 R N -0.206 120.341 120.500 0.079 0.000 2.073 308 R HA -0.076 4.263 4.340 -0.001 0.000 0.229 308 R C 2.620 179.051 176.300 0.219 0.000 1.120 308 R CA 1.461 57.648 56.100 0.145 0.000 0.967 308 R CB -0.177 30.192 30.300 0.115 0.000 0.862 308 R HN 0.257 nan 8.270 nan 0.000 0.436 309 S N 0.689 116.478 115.700 0.150 0.000 2.368 309 S HA -0.210 4.259 4.470 -0.001 0.000 0.225 309 S C 1.981 176.694 174.600 0.189 0.000 1.030 309 S CA 1.325 59.620 58.200 0.158 0.000 0.999 309 S CB -0.217 63.023 63.200 0.068 0.000 0.844 309 S HN 0.371 nan 8.310 nan 0.000 0.459 310 E N 0.083 120.372 120.200 0.147 0.000 2.106 310 E HA -0.125 4.224 4.350 -0.001 0.000 0.192 310 E C 1.760 178.536 176.600 0.294 0.000 0.984 310 E CA 0.962 57.487 56.400 0.208 0.000 0.806 310 E CB -0.248 29.519 29.700 0.112 0.000 0.750 310 E HN 0.628 nan 8.360 nan 0.000 0.458 311 F N 0.917 120.944 119.950 0.128 0.000 2.102 311 F HA -0.209 4.317 4.527 -0.001 0.000 0.298 311 F C 2.054 177.910 175.800 0.093 0.000 1.105 311 F CA 1.301 59.362 58.000 0.101 0.000 1.239 311 F CB -0.229 38.820 39.000 0.081 0.000 0.991 311 F HN 0.132 nan 8.300 nan 0.000 0.474 312 L N -0.279 121.125 121.223 0.302 0.000 2.017 312 L HA -0.172 4.167 4.340 -0.001 0.000 0.208 312 L C 2.124 179.015 176.870 0.035 0.000 1.073 312 L CA 2.135 57.062 54.840 0.144 0.000 0.745 312 L CB -1.502 40.651 42.059 0.156 0.000 0.894 312 L HN 0.448 nan 8.230 nan 0.000 0.432 313 W N 0.990 122.253 121.300 -0.062 0.000 2.318 313 W HA -0.285 4.374 4.660 -0.001 0.000 0.313 313 W C 2.944 179.384 176.519 -0.131 0.000 1.221 313 W CA 2.776 60.070 57.345 -0.086 0.000 1.266 313 W CB -0.331 29.108 29.460 -0.035 0.000 1.150 313 W HN 0.198 nan 8.180 nan 0.000 0.496 314 R N -0.069 120.381 120.500 -0.085 0.000 2.081 314 R HA -0.092 4.247 4.340 -0.001 0.000 0.235 314 R C 2.468 178.533 176.300 -0.391 0.000 1.131 314 R CA 2.046 57.948 56.100 -0.330 0.000 0.960 314 R CB -1.163 29.031 30.300 -0.176 0.000 0.856 314 R HN 0.314 nan 8.270 nan 0.000 0.436 315 G N 0.774 109.356 108.800 -0.365 0.000 2.422 315 G HA2 -0.220 3.739 3.960 -0.001 0.000 0.218 315 G HA3 -0.220 3.739 3.960 -0.001 0.000 0.218 315 G C 1.417 176.120 174.900 -0.327 0.000 1.146 315 G CA 0.647 45.543 45.100 -0.340 0.000 0.769 315 G HN 0.254 nan 8.290 nan 0.000 0.547 316 L N 0.467 121.469 121.223 -0.368 0.000 2.141 316 L HA -0.025 4.314 4.340 -0.001 0.000 0.209 316 L C 2.538 179.157 176.870 -0.418 0.000 1.094 316 L CA 0.542 55.130 54.840 -0.420 0.000 0.763 316 L CB -0.344 41.421 42.059 -0.489 0.000 0.908 316 L HN 0.109 nan 8.230 nan 0.000 0.437 317 N N -0.296 118.107 118.700 -0.496 0.000 2.289 317 N HA -0.164 4.575 4.740 -0.001 0.000 0.184 317 N C 1.844 177.154 175.510 -0.334 0.000 1.016 317 N CA 0.912 53.683 53.050 -0.465 0.000 0.872 317 N CB -0.104 38.010 38.487 -0.621 0.000 0.973 317 N HN 0.352 nan 8.380 nan 0.000 0.433 318 Q N 0.477 120.091 119.800 -0.310 0.000 2.230 318 Q HA 0.106 4.445 4.340 -0.001 0.000 0.202 318 Q C 0.544 176.404 176.000 -0.234 0.000 0.963 318 Q CA 0.227 55.884 55.803 -0.242 0.000 0.866 318 Q CB -0.189 28.418 28.738 -0.218 0.000 0.931 318 Q HN 0.404 nan 8.270 nan 0.000 0.452 319 L N 4.373 125.440 121.223 -0.260 0.000 2.433 319 L HA 0.017 4.356 4.340 -0.001 0.000 0.275 319 L C -1.020 175.664 176.870 -0.310 0.000 1.128 319 L CA -1.014 53.672 54.840 -0.257 0.000 0.875 319 L CB 0.296 42.209 42.059 -0.243 0.000 1.171 319 L HN 0.030 nan 8.230 nan 0.000 0.463 320 P HA -0.182 nan 4.420 nan 0.000 0.218 320 P C 0.719 177.740 177.300 -0.465 0.000 1.148 320 P CA 1.619 64.453 63.100 -0.443 0.000 0.822 320 P CB 0.093 31.452 31.700 -0.568 0.000 0.784 321 H N -1.723 117.246 119.070 -0.169 0.000 2.520 321 H HA 0.272 4.827 4.556 -0.001 0.000 0.284 321 H C 0.193 175.329 175.328 -0.320 0.000 1.037 321 H CA -0.680 55.274 56.048 -0.157 0.000 1.168 321 H CB 0.319 30.072 29.762 -0.015 0.000 1.497 321 H HN -0.076 nan 8.280 nan 0.000 0.547 322 V N 0.937 120.590 119.914 -0.435 0.000 2.581 322 V HA 0.245 4.364 4.120 -0.001 0.000 0.303 322 V C -0.580 175.108 176.094 -0.677 0.000 1.041 322 V CA -0.841 61.233 62.300 -0.376 0.000 0.907 322 V CB 1.512 33.158 31.823 -0.294 0.000 0.994 322 V HN 0.434 nan 8.190 nan 0.000 0.442 323 H N 1.470 120.585 119.070 0.074 0.000 3.078 323 H HA 0.407 4.963 4.556 -0.001 0.000 0.319 323 H C -0.581 174.810 175.328 0.105 0.000 0.995 323 H CA -0.557 55.520 56.048 0.048 0.000 1.417 323 H CB 1.024 30.819 29.762 0.055 0.000 1.598 323 H HN 0.706 nan 8.280 nan 0.000 0.515 324 C N 3.536 122.927 119.300 0.151 0.000 2.662 324 C HA 0.033 4.493 4.460 -0.001 0.000 0.420 324 C C 2.191 177.313 174.990 0.221 0.000 1.314 324 C CA -0.381 58.768 59.018 0.218 0.000 1.963 324 C CB -0.192 27.667 27.740 0.198 0.000 2.686 324 C HN 0.890 nan 8.230 nan 0.000 0.609 325 L N 1.979 123.323 121.223 0.200 0.000 2.109 325 L HA 0.007 4.346 4.340 -0.001 0.000 0.207 325 L C 1.601 178.563 176.870 0.153 0.000 1.086 325 L CA 0.909 55.829 54.840 0.133 0.000 0.760 325 L CB -0.748 41.354 42.059 0.071 0.000 0.910 325 L HN 0.820 nan 8.230 nan 0.000 0.437 326 A N 0.223 123.172 122.820 0.215 0.000 2.362 326 A HA 0.323 4.643 4.320 -0.001 0.000 0.276 326 A C 1.177 178.979 177.584 0.363 0.000 1.153 326 A CA -0.012 52.141 52.037 0.193 0.000 0.813 326 A CB 0.273 19.307 19.000 0.058 0.000 1.081 326 A HN 0.366 nan 8.150 nan 0.000 0.507 327 T N -0.383 114.319 114.554 0.247 0.000 3.081 327 T HA 0.202 4.551 4.350 -0.001 0.000 0.255 327 T C 0.801 175.738 174.700 0.396 0.000 1.113 327 T CA 0.780 63.064 62.100 0.308 0.000 1.082 327 T CB -0.042 68.924 68.868 0.164 0.000 0.939 327 T HN 0.383 nan 8.240 nan 0.000 0.506 328 S N 0.491 116.282 115.700 0.153 0.000 2.677 328 S HA 0.766 5.235 4.470 -0.001 0.000 0.304 328 S C -0.106 173.971 174.600 -0.871 0.000 1.108 328 S CA -0.821 57.303 58.200 -0.128 0.000 0.944 328 S CB 1.486 64.623 63.200 -0.104 0.000 1.127 328 S HN 0.632 nan 8.310 nan 0.000 0.511 329 A N 2.471 124.616 122.820 -1.125 0.000 2.540 329 A HA 0.401 4.721 4.320 -0.001 0.000 0.239 329 A C -2.440 174.669 177.584 -0.793 0.000 1.061 329 A CA -0.618 50.598 52.037 -1.368 0.000 0.758 329 A CB -0.948 17.657 19.000 -0.658 0.000 0.991 329 A HN 0.476 nan 8.150 nan 0.000 0.502 330 P HA 0.016 nan 4.420 nan 0.000 0.264 330 P C 0.227 177.385 177.300 -0.235 0.000 1.179 330 P CA 0.353 63.235 63.100 -0.362 0.000 0.763 330 P CB 0.378 31.938 31.700 -0.233 0.000 0.806 331 Q N 1.108 120.822 119.800 -0.143 0.000 2.424 331 Q HA 0.218 4.557 4.340 -0.001 0.000 0.204 331 Q C 0.651 176.650 176.000 -0.002 0.000 0.933 331 Q CA 0.367 56.133 55.803 -0.062 0.000 0.929 331 Q CB 0.256 28.977 28.738 -0.028 0.000 1.037 331 Q HN 0.549 nan 8.270 nan 0.000 0.511 332 A N -0.745 122.038 122.820 -0.061 0.000 3.065 332 A HA 0.628 4.947 4.320 -0.001 0.000 0.293 332 A C 0.677 178.192 177.584 -0.115 0.000 1.213 332 A CA -0.054 51.942 52.037 -0.070 0.000 0.667 332 A CB -0.199 18.728 19.000 -0.121 0.000 1.412 332 A HN 0.072 nan 8.150 nan 0.000 0.601 333 G N -0.742 107.951 108.800 -0.178 0.000 2.985 333 G HA2 0.408 4.367 3.960 -0.001 0.000 0.209 333 G HA3 0.408 4.367 3.960 -0.001 0.000 0.209 333 G C -0.079 174.934 174.900 0.188 0.000 1.165 333 G CA 0.373 45.467 45.100 -0.010 0.000 0.776 333 G HN 0.267 nan 8.290 nan 0.000 0.541 334 L N 1.252 122.552 121.223 0.129 0.000 2.290 334 L HA 0.448 4.787 4.340 -0.001 0.000 0.284 334 L C -0.346 176.603 176.870 0.132 0.000 1.078 334 L CA -0.353 54.596 54.840 0.181 0.000 0.815 334 L CB 2.002 44.152 42.059 0.151 0.000 1.162 334 L HN -0.188 nan 8.230 nan 0.000 0.435 335 V N 2.424 122.442 119.914 0.173 0.000 2.380 335 V HA 0.455 4.574 4.120 -0.001 0.000 0.286 335 V C -0.087 176.153 176.094 0.242 0.000 1.015 335 V CA -0.482 61.942 62.300 0.206 0.000 0.834 335 V CB 1.376 33.345 31.823 0.243 0.000 1.009 335 V HN 0.782 nan 8.190 nan 0.000 0.428 336 S N 5.237 121.041 115.700 0.174 0.000 2.565 336 S HA 0.945 5.415 4.470 -0.001 0.000 0.290 336 S C -0.612 174.101 174.600 0.188 0.000 1.150 336 S CA -0.435 57.795 58.200 0.050 0.000 1.058 336 S CB 1.279 64.437 63.200 -0.069 0.000 1.032 336 S HN 0.722 nan 8.310 nan 0.000 0.510 337 F N -1.359 118.539 119.950 -0.087 0.000 2.741 337 F HA 0.705 5.232 4.527 -0.001 0.000 0.311 337 F C -0.386 175.317 175.800 -0.163 0.000 1.149 337 F CA -1.138 56.817 58.000 -0.076 0.000 0.930 337 F CB 0.652 39.613 39.000 -0.065 0.000 1.312 337 F HN 0.534 nan 8.300 nan 0.000 0.450 338 T N -0.707 113.912 114.554 0.108 0.000 2.949 338 T HA 0.867 5.217 4.350 -0.001 0.000 0.287 338 T C -1.223 173.662 174.700 0.309 0.000 1.034 338 T CA -0.859 61.278 62.100 0.062 0.000 1.018 338 T CB 1.812 70.812 68.868 0.221 0.000 1.135 338 T HN 0.814 nan 8.240 nan 0.000 0.532 339 V N 1.361 121.533 119.914 0.430 0.000 2.577 339 V HA 0.389 4.508 4.120 -0.001 0.000 0.303 339 V C -0.811 175.417 176.094 0.223 0.000 1.042 339 V CA -0.924 61.550 62.300 0.290 0.000 0.872 339 V CB 1.738 33.688 31.823 0.212 0.000 0.998 339 V HN 1.050 nan 8.190 nan 0.000 0.423 340 D N 3.307 123.831 120.400 0.207 0.000 2.359 340 D HA 0.465 5.105 4.640 -0.001 0.000 0.250 340 D C -0.169 176.157 176.300 0.044 0.000 1.264 340 D CA 0.860 54.947 54.000 0.144 0.000 0.911 340 D CB 0.670 41.602 40.800 0.221 0.000 1.056 340 D HN 0.689 nan 8.370 nan 0.000 0.499 341 S N 3.146 118.843 115.700 -0.005 0.000 2.552 341 S HA 0.465 4.934 4.470 -0.001 0.000 0.272 341 S C -2.296 172.266 174.600 -0.063 0.000 1.150 341 S CA -0.979 57.204 58.200 -0.028 0.000 0.849 341 S CB 1.399 64.597 63.200 -0.003 0.000 1.113 341 S HN 0.111 nan 8.310 nan 0.000 0.458 342 P HA 0.197 nan 4.420 nan 0.000 0.225 342 P C 1.434 178.693 177.300 -0.068 0.000 1.156 342 P CA 0.367 63.434 63.100 -0.055 0.000 0.787 342 P CB 0.074 31.753 31.700 -0.034 0.000 0.802 343 L N -1.528 119.657 121.223 -0.064 0.000 2.042 343 L HA -0.031 4.308 4.340 -0.001 0.000 0.210 343 L C 1.126 177.922 176.870 -0.124 0.000 1.076 343 L CA 1.310 56.104 54.840 -0.077 0.000 0.749 343 L CB -1.323 40.691 42.059 -0.073 0.000 0.893 343 L HN 0.150 nan 8.230 nan 0.000 0.432 344 G N -2.006 106.680 108.800 -0.191 0.000 2.712 344 G HA2 -0.195 3.764 3.960 -0.001 0.000 0.686 344 G HA3 -0.195 3.764 3.960 -0.001 0.000 0.686 344 G C -0.046 174.715 174.900 -0.231 0.000 1.181 344 G CA -0.131 44.812 45.100 -0.262 0.000 0.762 344 G HN 0.383 nan 8.290 nan 0.000 0.641 345 H N 0.975 119.957 119.070 -0.145 0.000 2.387 345 H HA -0.112 4.443 4.556 -0.001 0.000 0.299 345 H C 2.872 178.102 175.328 -0.165 0.000 1.099 345 H CA 1.884 57.824 56.048 -0.179 0.000 1.315 345 H CB 0.191 29.845 29.762 -0.179 0.000 1.380 345 H HN 0.480 nan 8.280 nan 0.000 0.513 346 R N 0.618 121.108 120.500 -0.017 0.000 2.073 346 R HA -0.082 4.257 4.340 -0.001 0.000 0.234 346 R C 2.562 178.830 176.300 -0.053 0.000 1.134 346 R CA 1.201 57.279 56.100 -0.037 0.000 0.952 346 R CB -0.328 29.951 30.300 -0.034 0.000 0.850 346 R HN 0.314 nan 8.270 nan 0.000 0.433 347 A N 0.308 123.087 122.820 -0.070 0.000 1.969 347 A HA -0.066 4.253 4.320 -0.001 0.000 0.218 347 A C 2.090 179.614 177.584 -0.099 0.000 1.169 347 A CA 1.091 53.089 52.037 -0.066 0.000 0.635 347 A CB -0.441 18.521 19.000 -0.062 0.000 0.810 347 A HN 0.226 nan 8.150 nan 0.000 0.445 348 I N -0.673 119.789 120.570 -0.182 0.000 2.546 348 I HA -0.136 4.033 4.170 -0.001 0.000 0.255 348 I C 2.076 178.087 176.117 -0.176 0.000 1.163 348 I CA 0.640 61.741 61.300 -0.330 0.000 1.457 348 I CB -0.056 37.630 38.000 -0.524 0.000 1.092 348 I HN 0.128 nan 8.210 nan 0.000 0.434 349 V N 0.543 120.391 119.914 -0.110 0.000 2.591 349 V HA -0.249 3.870 4.120 -0.001 0.000 0.249 349 V C 2.403 178.469 176.094 -0.047 0.000 1.053 349 V CA 1.655 63.911 62.300 -0.073 0.000 1.068 349 V CB -0.470 31.311 31.823 -0.071 0.000 0.689 349 V HN 0.497 nan 8.190 nan 0.000 0.462 350 Q N -0.256 119.522 119.800 -0.037 0.000 2.083 350 Q HA -0.202 4.137 4.340 -0.001 0.000 0.198 350 Q C 2.332 178.328 176.000 -0.005 0.000 0.969 350 Q CA 1.243 57.035 55.803 -0.018 0.000 0.838 350 Q CB 0.008 28.741 28.738 -0.008 0.000 0.900 350 Q HN 0.323 nan 8.270 nan 0.000 0.436 351 K N 0.728 121.141 120.400 0.022 0.000 2.032 351 K HA -0.123 4.196 4.320 -0.001 0.000 0.209 351 K C 2.109 178.746 176.600 0.061 0.000 1.048 351 K CA 1.119 57.453 56.287 0.077 0.000 0.927 351 K CB -0.596 32.026 32.500 0.203 0.000 0.712 351 K HN 0.319 nan 8.250 nan 0.000 0.441 352 L N 0.533 121.788 121.223 0.054 0.000 2.042 352 L HA -0.198 4.141 4.340 -0.001 0.000 0.210 352 L C 2.533 179.343 176.870 -0.101 0.000 1.076 352 L CA 1.492 56.341 54.840 0.014 0.000 0.749 352 L CB -0.378 41.693 42.059 0.020 0.000 0.893 352 L HN 0.320 nan 8.230 nan 0.000 0.432 353 E N 0.016 120.126 120.200 -0.149 0.000 2.150 353 E HA -0.217 4.132 4.350 -0.001 0.000 0.193 353 E C 1.947 178.433 176.600 -0.190 0.000 0.985 353 E CA 0.776 56.992 56.400 -0.306 0.000 0.814 353 E CB 0.165 29.745 29.700 -0.201 0.000 0.752 353 E HN 0.355 nan 8.360 nan 0.000 0.466 354 E N 0.386 120.544 120.200 -0.070 0.000 2.265 354 E HA -0.181 4.168 4.350 -0.001 0.000 0.196 354 E C 1.313 177.908 176.600 -0.010 0.000 0.996 354 E CA 0.941 57.330 56.400 -0.019 0.000 0.832 354 E CB 0.034 29.741 29.700 0.010 0.000 0.756 354 E HN 0.512 nan 8.360 nan 0.000 0.491 355 Q N -0.128 119.659 119.800 -0.022 0.000 2.220 355 Q HA 0.187 4.526 4.340 -0.001 0.000 0.205 355 Q C -0.389 175.630 176.000 0.031 0.000 0.865 355 Q CA -0.217 55.600 55.803 0.024 0.000 0.960 355 Q CB 0.415 29.175 28.738 0.036 0.000 1.097 355 Q HN 0.104 nan 8.270 nan 0.000 0.493 356 R N 0.304 120.757 120.500 -0.077 0.000 3.531 356 R HA -0.174 4.165 4.340 -0.001 0.000 0.280 356 R C -0.840 175.411 176.300 -0.081 0.000 1.130 356 R CA 0.540 56.587 56.100 -0.088 0.000 0.757 356 R CB -2.119 28.285 30.300 0.173 0.000 1.218 356 R HN 0.293 nan 8.270 nan 0.000 0.454 357 I N 1.056 121.480 120.570 -0.244 0.000 2.382 357 I HA 0.251 4.420 4.170 -0.001 0.000 0.286 357 I C -0.257 175.723 176.117 -0.228 0.000 1.002 357 I CA -0.788 60.502 61.300 -0.017 0.000 1.135 357 I CB 1.024 39.055 38.000 0.052 0.000 1.288 357 I HN -0.057 nan 8.210 nan 0.000 0.448 358 Y N 7.121 127.513 120.300 0.153 0.000 2.417 358 Y HA 0.565 5.115 4.550 -0.001 0.000 0.336 358 Y C -0.312 175.569 175.900 -0.032 0.000 0.961 358 Y CA -0.596 57.523 58.100 0.031 0.000 1.215 358 Y CB 0.821 39.258 38.460 -0.037 0.000 1.120 358 Y HN 0.382 nan 8.280 nan 0.000 0.499 359 L N 3.169 124.433 121.223 0.068 0.000 2.171 359 L HA 0.741 5.080 4.340 -0.001 0.000 0.253 359 L C -0.545 176.309 176.870 -0.027 0.000 1.054 359 L CA -1.233 53.617 54.840 0.016 0.000 0.927 359 L CB 1.898 43.962 42.059 0.008 0.000 1.513 359 L HN 0.611 nan 8.230 nan 0.000 0.471 360 R N -1.906 118.551 120.500 -0.071 0.000 2.774 360 R HA 0.775 5.114 4.340 -0.001 0.000 0.272 360 R C -1.453 174.759 176.300 -0.146 0.000 1.000 360 R CA -0.639 55.416 56.100 -0.075 0.000 0.906 360 R CB 1.361 31.638 30.300 -0.038 0.000 1.227 360 R HN 0.430 nan 8.270 nan 0.000 0.468 361 T N 2.084 116.563 114.554 -0.124 0.000 2.913 361 T HA 0.437 4.786 4.350 -0.001 0.000 0.287 361 T C -0.050 174.532 174.700 -0.196 0.000 1.008 361 T CA -0.423 61.578 62.100 -0.165 0.000 1.067 361 T CB 0.628 69.438 68.868 -0.097 0.000 0.996 361 T HN 0.292 nan 8.240 nan 0.000 0.513 362 I N 1.765 122.184 120.570 -0.253 0.000 2.436 362 I HA 0.362 4.531 4.170 -0.001 0.000 0.289 362 I C 1.071 177.045 176.117 -0.237 0.000 1.010 362 I CA -0.899 60.200 61.300 -0.335 0.000 1.098 362 I CB 1.147 38.892 38.000 -0.424 0.000 1.266 362 I HN 0.785 nan 8.210 nan 0.000 0.434 363 A N 4.542 127.237 122.820 -0.209 0.000 1.873 363 A HA -0.078 4.241 4.320 -0.001 0.000 0.215 363 A C 0.536 178.052 177.584 -0.113 0.000 1.186 363 A CA 1.388 53.356 52.037 -0.114 0.000 0.616 363 A CB -0.109 18.859 19.000 -0.054 0.000 0.823 363 A HN 0.702 nan 8.150 nan 0.000 0.442 364 D N -1.003 119.309 120.400 -0.148 0.000 2.602 364 D HA 0.421 5.060 4.640 -0.001 0.000 0.245 364 D C -2.872 173.337 176.300 -0.152 0.000 1.325 364 D CA -1.833 52.097 54.000 -0.117 0.000 0.952 364 D CB 2.004 42.760 40.800 -0.074 0.000 1.317 364 D HN 0.080 nan 8.370 nan 0.000 0.577 365 P HA 0.172 nan 4.420 nan 0.000 0.274 365 P C -0.301 176.930 177.300 -0.115 0.000 1.256 365 P CA -0.431 62.608 63.100 -0.102 0.000 0.795 365 P CB 0.696 32.349 31.700 -0.078 0.000 1.038 366 D N 0.462 120.826 120.400 -0.060 0.000 2.367 366 D HA 0.176 4.815 4.640 -0.001 0.000 0.255 366 D C -0.192 176.108 176.300 -0.001 0.000 1.300 366 D CA -0.065 53.930 54.000 -0.009 0.000 0.959 366 D CB -0.989 39.832 40.800 0.036 0.000 1.064 366 D HN 0.470 nan 8.370 nan 0.000 0.509 367 C N 2.098 121.277 119.300 -0.202 0.000 3.292 367 C HA 0.717 5.177 4.460 -0.001 0.000 0.369 367 C C -0.462 174.120 174.990 -0.680 0.000 1.664 367 C CA -1.083 57.607 59.018 -0.547 0.000 1.204 367 C CB 0.396 27.901 27.740 -0.392 0.000 1.978 367 C HN 0.437 nan 8.230 nan 0.000 0.435 368 I N 1.177 121.192 120.570 -0.925 0.000 2.530 368 I HA 0.627 4.796 4.170 -0.001 0.000 0.297 368 I C -0.159 175.446 176.117 -0.853 0.000 1.011 368 I CA -0.458 60.315 61.300 -0.879 0.000 1.107 368 I CB 1.697 39.045 38.000 -1.086 0.000 1.285 368 I HN 0.733 nan 8.210 nan 0.000 0.436 369 R N 4.112 124.331 120.500 -0.468 0.000 2.534 369 R HA 0.819 5.158 4.340 -0.001 0.000 0.301 369 R C -1.436 174.836 176.300 -0.047 0.000 0.961 369 R CA -0.503 55.464 56.100 -0.223 0.000 0.871 369 R CB 1.990 32.199 30.300 -0.151 0.000 1.170 369 R HN 0.776 nan 8.270 nan 0.000 0.446 370 A N 3.292 126.174 122.820 0.104 0.000 2.350 370 A HA 0.577 4.896 4.320 -0.001 0.000 0.324 370 A C -0.995 176.742 177.584 0.256 0.000 1.118 370 A CA -0.620 51.508 52.037 0.150 0.000 0.783 370 A CB 1.095 20.122 19.000 0.044 0.000 1.236 370 A HN 0.807 nan 8.150 nan 0.000 0.457 371 C N 1.537 121.058 119.300 0.369 0.000 2.298 371 C HA 0.569 5.028 4.460 -0.001 0.000 0.323 371 C C 0.032 175.416 174.990 0.656 0.000 1.284 371 C CA -0.708 58.593 59.018 0.471 0.000 1.577 371 C CB -0.384 27.532 27.740 0.294 0.000 2.249 371 C HN 0.796 nan 8.230 nan 0.000 0.497 372 C N 2.987 122.624 119.300 0.560 0.000 2.281 372 C HA 0.508 4.967 4.460 -0.001 0.000 0.325 372 C C 0.304 175.451 174.990 0.262 0.000 1.282 372 C CA -0.254 59.026 59.018 0.437 0.000 1.640 372 C CB -0.844 27.115 27.740 0.364 0.000 2.288 372 C HN 0.978 nan 8.230 nan 0.000 0.507 373 H N 0.274 119.209 119.070 -0.226 0.000 2.630 373 H HA 0.317 4.872 4.556 -0.001 0.000 0.343 373 H C 0.682 175.840 175.328 -0.284 0.000 1.232 373 H CA -0.748 55.066 56.048 -0.390 0.000 1.294 373 H CB 0.969 29.946 29.762 -1.309 0.000 1.746 373 H HN 0.765 nan 8.280 nan 0.000 0.593 374 Y N 0.802 121.170 120.300 0.114 0.000 2.497 374 Y HA -0.059 4.490 4.550 -0.001 0.000 0.292 374 Y C 1.472 177.278 175.900 -0.157 0.000 1.137 374 Y CA 1.017 59.092 58.100 -0.041 0.000 1.285 374 Y CB -0.589 37.862 38.460 -0.014 0.000 0.991 374 Y HN 0.468 nan 8.280 nan 0.000 0.556 375 I N -1.527 118.580 120.570 -0.771 0.000 3.578 375 I HA 0.167 4.336 4.170 -0.001 0.000 0.295 375 I C 0.209 176.145 176.117 -0.302 0.000 1.280 375 I CA -0.105 60.854 61.300 -0.570 0.000 1.347 375 I CB -0.621 36.833 38.000 -0.910 0.000 1.051 375 I HN -0.028 nan 8.210 nan 0.000 0.460 376 T N 3.187 117.598 114.554 -0.240 0.000 2.918 376 T HA 0.206 4.555 4.350 -0.001 0.000 0.302 376 T C -0.129 174.541 174.700 -0.049 0.000 1.045 376 T CA -0.080 61.961 62.100 -0.098 0.000 1.114 376 T CB 0.843 69.708 68.868 -0.005 0.000 0.965 376 T HN 0.510 nan 8.240 nan 0.000 0.540 377 D N 0.540 120.924 120.400 -0.026 0.000 2.450 377 D HA 0.279 4.918 4.640 -0.001 0.000 0.238 377 D C 0.716 176.999 176.300 -0.029 0.000 1.020 377 D CA -0.942 53.034 54.000 -0.040 0.000 1.010 377 D CB 0.776 41.554 40.800 -0.038 0.000 1.342 377 D HN 0.411 nan 8.370 nan 0.000 0.530 378 E N -0.402 119.716 120.200 -0.136 0.000 2.160 378 E HA -0.223 4.126 4.350 -0.001 0.000 0.195 378 E C 1.384 177.995 176.600 0.019 0.000 0.991 378 E CA 1.133 57.408 56.400 -0.209 0.000 0.810 378 E CB 0.169 29.621 29.700 -0.414 0.000 0.742 378 E HN 0.660 nan 8.360 nan 0.000 0.466 379 E N 0.831 121.052 120.200 0.036 0.000 2.051 379 E HA -0.234 4.115 4.350 -0.001 0.000 0.192 379 E C 1.723 178.428 176.600 0.174 0.000 0.991 379 E CA 1.120 57.575 56.400 0.091 0.000 0.799 379 E CB 0.123 29.853 29.700 0.050 0.000 0.748 379 E HN 0.285 nan 8.360 nan 0.000 0.449 380 E N 0.408 120.714 120.200 0.177 0.000 2.077 380 E HA -0.191 4.158 4.350 -0.001 0.000 0.193 380 E C 2.246 179.143 176.600 0.495 0.000 0.989 380 E CA 1.249 57.820 56.400 0.285 0.000 0.800 380 E CB -0.115 29.656 29.700 0.119 0.000 0.746 380 E HN 0.380 nan 8.360 nan 0.000 0.452 381 I N 1.670 122.526 120.570 0.477 0.000 2.179 381 I HA -0.274 3.895 4.170 -0.001 0.000 0.242 381 I C 2.041 178.340 176.117 0.304 0.000 1.088 381 I CA 0.831 62.413 61.300 0.469 0.000 1.357 381 I CB -0.370 37.906 38.000 0.460 0.000 1.051 381 I HN 0.102 nan 8.210 nan 0.000 0.409 382 N N 0.063 118.942 118.700 0.297 0.000 2.166 382 N HA -0.250 4.489 4.740 -0.001 0.000 0.186 382 N C 1.869 177.496 175.510 0.195 0.000 1.019 382 N CA 1.443 54.626 53.050 0.222 0.000 0.856 382 N CB -0.609 38.004 38.487 0.210 0.000 0.993 382 N HN 0.436 nan 8.380 nan 0.000 0.426 383 H N 1.068 120.223 119.070 0.142 0.000 2.421 383 H HA 0.088 4.643 4.556 -0.001 0.000 0.298 383 H C 2.122 177.519 175.328 0.115 0.000 1.087 383 H CA 0.925 57.045 56.048 0.120 0.000 1.330 383 H CB -0.334 29.511 29.762 0.139 0.000 1.388 383 H HN 0.117 nan 8.280 nan 0.000 0.526 384 L N -0.374 120.896 121.223 0.077 0.000 2.027 384 L HA -0.136 4.203 4.340 -0.001 0.000 0.206 384 L C 2.113 178.925 176.870 -0.096 0.000 1.074 384 L CA 1.305 56.121 54.840 -0.040 0.000 0.745 384 L CB -0.314 41.684 42.059 -0.103 0.000 0.898 384 L HN 0.345 nan 8.230 nan 0.000 0.433 385 L N -0.246 120.937 121.223 -0.066 0.000 2.042 385 L HA -0.217 4.122 4.340 -0.001 0.000 0.210 385 L C 2.859 179.681 176.870 -0.081 0.000 1.076 385 L CA 1.205 55.987 54.840 -0.097 0.000 0.749 385 L CB -0.813 41.201 42.059 -0.074 0.000 0.893 385 L HN 0.326 nan 8.230 nan 0.000 0.432 386 A N 0.034 122.821 122.820 -0.055 0.000 1.883 386 A HA -0.259 4.060 4.320 -0.001 0.000 0.217 386 A C 2.394 179.916 177.584 -0.104 0.000 1.186 386 A CA 1.913 53.916 52.037 -0.056 0.000 0.624 386 A CB -0.493 18.505 19.000 -0.002 0.000 0.822 386 A HN 0.259 nan 8.150 nan 0.000 0.444 387 R N 0.123 120.532 120.500 -0.152 0.000 2.075 387 R HA 0.062 4.401 4.340 -0.001 0.000 0.232 387 R C 1.876 178.107 176.300 -0.114 0.000 1.126 387 R CA 1.434 57.438 56.100 -0.160 0.000 0.963 387 R CB -1.214 28.977 30.300 -0.182 0.000 0.858 387 R HN 0.531 nan 8.270 nan 0.000 0.435 388 L N 0.202 121.418 121.223 -0.013 0.000 2.187 388 L HA -0.105 4.235 4.340 -0.001 0.000 0.213 388 L C 2.234 179.141 176.870 0.061 0.000 1.100 388 L CA 1.208 56.130 54.840 0.137 0.000 0.765 388 L CB -0.527 41.549 42.059 0.028 0.000 0.904 388 L HN 0.239 nan 8.230 nan 0.000 0.437 389 A N -0.708 122.075 122.820 -0.062 0.000 2.125 389 A HA -0.201 4.118 4.320 -0.001 0.000 0.219 389 A C 1.777 179.301 177.584 -0.099 0.000 1.156 389 A CA 1.517 53.515 52.037 -0.065 0.000 0.671 389 A CB -0.349 18.603 19.000 -0.080 0.000 0.794 389 A HN 0.383 nan 8.150 nan 0.000 0.459 390 D N -1.180 119.055 120.400 -0.275 0.000 2.363 390 D HA 0.072 4.711 4.640 -0.001 0.000 0.220 390 D C -0.340 175.721 176.300 -0.399 0.000 0.994 390 D CA 0.386 54.160 54.000 -0.378 0.000 0.890 390 D CB 0.005 40.489 40.800 -0.528 0.000 0.906 390 D HN 0.489 nan 8.370 nan 0.000 0.530 391 F N 0.480 120.437 119.950 0.012 0.000 2.399 391 F HA 0.533 5.060 4.527 -0.001 0.000 0.334 391 F C 1.207 177.000 175.800 -0.012 0.000 1.097 391 F CA -0.461 57.540 58.000 0.002 0.000 1.076 391 F CB 2.072 41.084 39.000 0.019 0.000 1.162 391 F HN -0.253 nan 8.300 nan 0.000 0.495 392 G N 2.194 111.036 108.800 0.070 0.000 2.576 392 G HA2 0.565 4.524 3.960 -0.001 0.000 0.290 392 G HA3 0.565 4.524 3.960 -0.001 0.000 0.290 392 G C -3.256 171.498 174.900 -0.244 0.000 1.442 392 G CA -1.185 43.744 45.100 -0.286 0.000 0.792 392 G HN 0.320 nan 8.290 nan 0.000 0.491 393 P HA 0.000 nan 4.420 nan 0.000 0.216 393 P CA 0.000 62.999 63.100 -0.168 0.000 0.800 393 P CB 0.000 31.623 31.700 -0.129 0.000 0.726