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 1agx_1_A DATA FIRST_RESID 1 DATA SEQUENCE KNNVVIVATG GTIAGAGASS TNSATYSAAK VPVDALIKAV PQVNDLANIT DATA SEQUENCE GIQALQVASE SITDKELLSL ARQVNDLVKK PSVNGVVITH GTDTMEETAF DATA SEQUENCE FLNLVVHTDK PIVLVGSMRP STALSADGPL NLYSAVALAS SNEAKNKGVM DATA SEQUENCE VLMNDSIFAA RDVTKGINIH THAFVSQWGA LGTLVEGKPY WFRSSVKKHT DATA SEQUENCE NNSEFNIEKI QGDALPGVQI VYGSDNMMPD AYQAFAKAGV KAIIHAGTGN DATA SEQUENCE GSMANYLVPE VRKLHDEQGL QIVRSSRVAQ GFVLRNAEQP DDKYGWIAAH DATA SEQUENCE DLNPQKARLL MALALTKTND AKEIQNMFWN Y VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.596 176.600 -0.007 0.000 0.988 1 K CA 0.000 56.282 56.287 -0.008 0.000 0.838 1 K CB 0.000 32.498 32.500 -0.003 0.000 1.064 2 N N 1.130 119.824 118.700 -0.010 0.000 2.495 2 N HA 0.301 5.041 4.740 -0.000 0.000 0.280 2 N C -0.328 175.178 175.510 -0.007 0.000 1.168 2 N CA -0.340 52.706 53.050 -0.007 0.000 0.978 2 N CB 0.653 39.135 38.487 -0.008 0.000 1.191 2 N HN 0.084 nan 8.380 nan 0.000 0.497 3 N N 0.458 119.157 118.700 -0.003 0.000 2.462 3 N HA 0.186 4.926 4.740 -0.000 0.000 0.242 3 N C -0.863 174.647 175.510 -0.000 0.000 1.010 3 N CA -0.272 52.777 53.050 -0.001 0.000 0.939 3 N CB 1.407 39.895 38.487 0.002 0.000 1.127 3 N HN 0.122 nan 8.380 nan 0.000 0.509 4 V N 2.366 122.278 119.914 -0.003 0.000 2.539 4 V HA 0.290 4.410 4.120 -0.000 0.000 0.292 4 V C 0.284 176.381 176.094 0.005 0.000 1.045 4 V CA -0.707 61.592 62.300 -0.002 0.000 0.945 4 V CB 2.002 33.818 31.823 -0.012 0.000 0.993 4 V HN 0.306 nan 8.190 nan 0.000 0.464 5 V N 6.048 125.969 119.914 0.010 0.000 2.398 5 V HA 0.452 4.572 4.120 -0.000 0.000 0.286 5 V C 0.006 176.111 176.094 0.019 0.000 1.026 5 V CA -0.492 61.816 62.300 0.015 0.000 0.868 5 V CB 1.670 33.503 31.823 0.017 0.000 0.982 5 V HN 0.611 nan 8.190 nan 0.000 0.443 6 I N 4.990 125.572 120.570 0.020 0.000 2.312 6 I HA 0.273 4.442 4.170 -0.000 0.000 0.291 6 I C -0.342 175.793 176.117 0.031 0.000 1.031 6 I CA -0.393 60.923 61.300 0.026 0.000 1.293 6 I CB 1.508 39.523 38.000 0.025 0.000 1.403 6 I HN 0.282 nan 8.210 nan 0.000 0.484 7 V N 6.928 126.865 119.914 0.039 0.000 2.304 7 V HA 0.334 4.454 4.120 -0.000 0.000 0.269 7 V C 0.694 176.818 176.094 0.051 0.000 1.036 7 V CA -0.578 61.749 62.300 0.044 0.000 0.840 7 V CB 1.079 32.933 31.823 0.051 0.000 1.036 7 V HN 0.833 nan 8.190 nan 0.000 0.466 8 A N 3.547 126.391 122.820 0.039 0.000 2.404 8 A HA 0.495 4.815 4.320 -0.000 0.000 0.273 8 A C 1.204 178.803 177.584 0.025 0.000 1.144 8 A CA 0.371 52.428 52.037 0.034 0.000 0.806 8 A CB 0.343 19.357 19.000 0.024 0.000 1.080 8 A HN 0.952 nan 8.150 nan 0.000 0.509 9 T N -0.097 114.466 114.554 0.015 0.000 3.054 9 T HA 0.511 4.861 4.350 -0.000 0.000 0.255 9 T C 1.041 175.696 174.700 -0.075 0.000 1.035 9 T CA 1.046 63.127 62.100 -0.031 0.000 0.941 9 T CB -0.213 68.626 68.868 -0.048 0.000 1.026 9 T HN 2.377 nan 8.240 nan 0.000 0.533 10 G N 0.615 109.388 108.800 -0.046 0.000 2.456 10 G HA2 0.390 4.350 3.960 -0.000 0.000 0.204 10 G HA3 0.390 4.350 3.960 -0.000 0.000 0.204 10 G C 0.260 175.140 174.900 -0.034 0.000 1.193 10 G CA -0.030 45.044 45.100 -0.043 0.000 1.220 10 G HN 1.854 nan 8.290 nan 0.000 0.565 11 G N -1.900 106.876 108.800 -0.039 0.000 2.825 11 G HA2 0.236 4.196 3.960 -0.000 0.000 0.686 11 G HA3 0.236 4.196 3.960 -0.000 0.000 0.686 11 G C 1.145 176.070 174.900 0.042 0.000 1.362 11 G CA 0.864 45.964 45.100 0.001 0.000 0.975 11 G HN 2.308 nan 8.290 nan 0.000 0.594 12 T N 1.264 115.865 114.554 0.079 0.000 2.873 12 T HA -0.406 3.944 4.350 -0.000 0.000 0.258 12 T C 2.270 177.007 174.700 0.061 0.000 1.024 12 T CA 2.425 64.581 62.100 0.093 0.000 1.165 12 T CB -0.225 68.741 68.868 0.163 0.000 0.827 12 T HN 1.154 nan 8.240 nan 0.000 0.495 13 I N 1.600 122.204 120.570 0.056 0.000 2.270 13 I HA 0.365 4.534 4.170 -0.000 0.000 0.239 13 I C 1.912 178.051 176.117 0.036 0.000 1.080 13 I CA 0.801 62.128 61.300 0.045 0.000 1.383 13 I CB -0.936 37.094 38.000 0.051 0.000 1.097 13 I HN 0.186 nan 8.210 nan 0.000 0.420 14 A N 0.590 123.430 122.820 0.034 0.000 3.019 14 A HA 0.660 4.979 4.320 -0.000 0.000 0.262 14 A C 0.645 178.241 177.584 0.020 0.000 1.509 14 A CA 0.385 52.437 52.037 0.026 0.000 1.159 14 A CB -1.746 17.269 19.000 0.025 0.000 1.042 14 A HN 0.815 nan 8.150 nan 0.000 0.641 15 G N -0.819 107.995 108.800 0.023 0.000 1.956 15 G HA2 0.563 4.523 3.960 -0.000 0.000 0.189 15 G HA3 0.563 4.523 3.960 -0.000 0.000 0.189 15 G C -0.786 174.131 174.900 0.028 0.000 1.568 15 G CA -0.008 45.105 45.100 0.022 0.000 1.002 15 G HN 1.285 nan 8.290 nan 0.000 0.653 16 A N 1.045 123.879 122.820 0.023 0.000 2.311 16 A HA 0.880 5.200 4.320 -0.000 0.000 0.306 16 A C 0.666 178.261 177.584 0.018 0.000 1.189 16 A CA -0.042 52.008 52.037 0.023 0.000 0.791 16 A CB 1.668 20.678 19.000 0.015 0.000 1.172 16 A HN 1.988 nan 8.150 nan 0.000 0.481 17 G N 0.806 109.620 108.800 0.023 0.000 4.644 17 G HA2 0.612 4.572 3.960 -0.000 0.000 0.307 17 G HA3 0.612 4.572 3.960 -0.000 0.000 0.307 17 G C 0.240 175.150 174.900 0.016 0.000 1.331 17 G CA 0.798 45.909 45.100 0.018 0.000 1.059 17 G HN 1.631 nan 8.290 nan 0.000 0.590 18 A N -0.316 122.510 122.820 0.011 0.000 2.757 18 A HA 0.546 4.865 4.320 -0.000 0.000 0.124 18 A C 0.586 178.170 177.584 0.000 0.000 1.463 18 A CA 0.251 52.292 52.037 0.007 0.000 2.270 18 A CB -0.482 18.524 19.000 0.010 0.000 2.291 18 A HN 0.540 nan 8.150 nan 0.000 0.989 19 S N 1.256 116.952 115.700 -0.005 0.000 2.498 19 S HA 0.384 4.853 4.470 -0.000 0.000 0.281 19 S C 0.674 175.265 174.600 -0.015 0.000 1.265 19 S CA 0.557 58.749 58.200 -0.013 0.000 1.071 19 S CB 0.425 63.611 63.200 -0.023 0.000 0.894 19 S HN 0.520 nan 8.310 nan 0.000 0.491 20 S N 3.344 119.037 115.700 -0.012 0.000 2.577 20 S HA 0.132 4.602 4.470 -0.000 0.000 0.219 20 S C 1.296 175.888 174.600 -0.015 0.000 0.962 20 S CA -0.158 58.035 58.200 -0.012 0.000 0.921 20 S CB 0.250 63.446 63.200 -0.008 0.000 0.789 20 S HN 0.762 nan 8.310 nan 0.000 0.497 21 T N 1.184 115.727 114.554 -0.019 0.000 3.272 21 T HA 0.277 4.627 4.350 -0.000 0.000 0.247 21 T C 0.270 174.952 174.700 -0.031 0.000 0.990 21 T CA -0.155 61.933 62.100 -0.021 0.000 1.213 21 T CB 0.238 69.096 68.868 -0.017 0.000 1.124 21 T HN 0.402 nan 8.240 nan 0.000 0.401 22 N N -0.730 117.945 118.700 -0.041 0.000 3.039 22 N HA 0.263 5.003 4.740 -0.000 0.000 0.257 22 N C 0.844 176.299 175.510 -0.092 0.000 1.497 22 N CA 0.164 53.178 53.050 -0.061 0.000 0.861 22 N CB 1.530 39.984 38.487 -0.055 0.000 1.479 22 N HN 0.052 nan 8.380 nan 0.000 0.547 23 S N 0.796 116.412 115.700 -0.139 0.000 2.427 23 S HA -0.355 4.115 4.470 -0.000 0.000 0.261 23 S C 1.959 176.368 174.600 -0.319 0.000 1.091 23 S CA 2.874 60.923 58.200 -0.252 0.000 1.251 23 S CB -1.024 62.021 63.200 -0.258 0.000 1.160 23 S HN 0.698 nan 8.310 nan 0.000 0.436 24 A N 0.359 123.067 122.820 -0.187 0.000 1.969 24 A HA -0.208 4.112 4.320 -0.000 0.000 0.223 24 A C 1.929 179.534 177.584 0.036 0.000 1.218 24 A CA 2.626 54.629 52.037 -0.057 0.000 0.667 24 A CB -2.048 16.947 19.000 -0.008 0.000 0.826 24 A HN 1.162 nan 8.150 nan 0.000 0.472 25 T N -1.836 112.719 114.554 0.001 0.000 4.475 25 T HA 0.376 4.726 4.350 -0.000 0.000 0.254 25 T C -0.545 174.214 174.700 0.100 0.000 1.160 25 T CA -0.530 61.602 62.100 0.053 0.000 1.091 25 T CB -1.172 67.707 68.868 0.018 0.000 1.377 25 T HN 0.273 nan 8.240 nan 0.000 1.057 26 Y N 2.107 122.405 120.300 -0.005 0.000 2.613 26 Y HA 0.409 4.959 4.550 -0.000 0.000 0.354 26 Y C 0.786 176.684 175.900 -0.004 0.000 1.063 26 Y CA -1.389 56.711 58.100 -0.000 0.000 1.384 26 Y CB -0.092 38.370 38.460 0.003 0.000 1.199 26 Y HN 0.636 nan 8.280 nan 0.000 0.517 27 S N 0.987 116.767 115.700 0.133 0.000 2.652 27 S HA 0.841 5.310 4.470 -0.000 0.000 0.252 27 S C 0.076 174.707 174.600 0.051 0.000 1.219 27 S CA -0.730 57.511 58.200 0.069 0.000 1.151 27 S CB 0.900 64.128 63.200 0.047 0.000 1.080 27 S HN 0.671 nan 8.310 nan 0.000 0.481 28 A N 3.375 126.220 122.820 0.042 0.000 3.155 28 A HA 0.902 5.222 4.320 -0.000 0.000 0.170 28 A C 1.597 179.188 177.584 0.012 0.000 2.084 28 A CA 0.170 52.223 52.037 0.027 0.000 1.019 28 A CB -1.231 17.780 19.000 0.019 0.000 1.912 28 A HN 2.386 nan 8.150 nan 0.000 0.816 29 A N -2.297 120.524 122.820 0.002 0.000 4.152 29 A HA -0.254 4.065 4.320 -0.000 0.000 0.256 29 A C 1.603 179.188 177.584 0.001 0.000 0.844 29 A CA 2.171 54.206 52.037 -0.003 0.000 1.324 29 A CB -2.254 16.744 19.000 -0.002 0.000 1.032 29 A HN 0.640 nan 8.150 nan 0.000 0.773 30 K N -0.811 119.593 120.400 0.006 0.000 2.001 30 K HA 0.096 4.415 4.320 -0.000 0.000 0.208 30 K C 0.394 176.999 176.600 0.009 0.000 1.048 30 K CA 1.757 58.049 56.287 0.008 0.000 0.932 30 K CB -0.067 32.440 32.500 0.012 0.000 0.715 30 K HN 0.583 nan 8.250 nan 0.000 0.437 31 V N 4.347 124.268 119.914 0.011 0.000 2.250 31 V HA 0.165 4.285 4.120 -0.000 0.000 0.268 31 V C -2.290 173.811 176.094 0.013 0.000 1.043 31 V CA -1.956 60.351 62.300 0.013 0.000 0.814 31 V CB 0.609 32.441 31.823 0.016 0.000 1.072 31 V HN 0.133 nan 8.190 nan 0.000 0.451 32 P HA -0.037 nan 4.420 nan 0.000 0.270 32 P C 1.332 178.641 177.300 0.015 0.000 1.221 32 P CA 0.345 63.452 63.100 0.012 0.000 0.788 32 P CB 1.457 33.163 31.700 0.010 0.000 0.904 33 V N 1.495 121.419 119.914 0.017 0.000 2.363 33 V HA -0.317 3.803 4.120 -0.000 0.000 0.254 33 V C 1.529 177.635 176.094 0.020 0.000 1.074 33 V CA 2.956 65.268 62.300 0.020 0.000 1.069 33 V CB -1.215 30.620 31.823 0.021 0.000 0.659 33 V HN 0.574 nan 8.190 nan 0.000 0.455 34 D N 0.457 120.867 120.400 0.018 0.000 2.183 34 D HA 0.054 4.694 4.640 -0.000 0.000 0.205 34 D C 2.191 178.502 176.300 0.018 0.000 0.962 34 D CA 1.103 55.114 54.000 0.018 0.000 0.849 34 D CB -0.579 40.230 40.800 0.015 0.000 0.978 34 D HN 0.521 nan 8.370 nan 0.000 0.488 35 A N 0.424 123.254 122.820 0.017 0.000 1.986 35 A HA -0.150 4.170 4.320 -0.000 0.000 0.220 35 A C 2.003 179.598 177.584 0.019 0.000 1.171 35 A CA 1.053 53.100 52.037 0.016 0.000 0.640 35 A CB -0.659 18.349 19.000 0.014 0.000 0.811 35 A HN 0.251 nan 8.150 nan 0.000 0.451 36 L N -0.517 120.719 121.223 0.022 0.000 2.022 36 L HA 0.066 4.406 4.340 -0.000 0.000 0.204 36 L C 2.284 179.173 176.870 0.032 0.000 1.076 36 L CA 1.541 56.397 54.840 0.028 0.000 0.749 36 L CB -0.428 41.649 42.059 0.029 0.000 0.903 36 L HN 0.385 nan 8.230 nan 0.000 0.439 37 I N -0.063 120.525 120.570 0.031 0.000 2.236 37 I HA -0.353 3.816 4.170 -0.000 0.000 0.249 37 I C 2.082 178.218 176.117 0.033 0.000 1.102 37 I CA 1.305 62.625 61.300 0.034 0.000 1.365 37 I CB -0.394 37.622 38.000 0.028 0.000 1.051 37 I HN 0.280 nan 8.210 nan 0.000 0.420 38 K N 0.404 120.820 120.400 0.027 0.000 2.366 38 K HA 0.077 4.397 4.320 -0.000 0.000 0.198 38 K C 1.928 178.542 176.600 0.023 0.000 1.044 38 K CA 1.028 57.329 56.287 0.024 0.000 0.973 38 K CB 0.030 32.541 32.500 0.018 0.000 0.767 38 K HN 0.322 nan 8.250 nan 0.000 0.475 39 A N 0.750 123.585 122.820 0.025 0.000 2.081 39 A HA 0.034 4.353 4.320 -0.000 0.000 0.214 39 A C 1.153 178.753 177.584 0.027 0.000 1.158 39 A CA 0.375 52.426 52.037 0.022 0.000 0.724 39 A CB 0.447 19.460 19.000 0.022 0.000 0.826 39 A HN 0.017 nan 8.150 nan 0.000 0.463 40 V N 1.052 120.991 119.914 0.041 0.000 2.446 40 V HA 0.187 4.306 4.120 -0.000 0.000 0.257 40 V C -1.978 174.161 176.094 0.075 0.000 1.036 40 V CA -0.776 61.558 62.300 0.057 0.000 1.196 40 V CB 0.632 32.503 31.823 0.079 0.000 1.446 40 V HN 0.307 nan 8.190 nan 0.000 0.558 41 P HA -0.126 nan 4.420 nan 0.000 0.236 41 P C 0.889 178.238 177.300 0.081 0.000 1.172 41 P CA 0.878 64.011 63.100 0.056 0.000 0.759 41 P CB 0.468 32.189 31.700 0.035 0.000 0.843 42 Q N -0.632 119.235 119.800 0.111 0.000 2.311 42 Q HA -0.021 4.319 4.340 -0.000 0.000 0.203 42 Q C 2.191 178.383 176.000 0.320 0.000 0.954 42 Q CA 0.461 56.368 55.803 0.175 0.000 0.885 42 Q CB -1.270 27.502 28.738 0.056 0.000 0.963 42 Q HN 0.085 nan 8.270 nan 0.000 0.471 43 V N 1.047 121.123 119.914 0.270 0.000 2.469 43 V HA -0.309 3.811 4.120 -0.000 0.000 0.251 43 V C 1.151 177.276 176.094 0.053 0.000 1.064 43 V CA 1.857 64.245 62.300 0.148 0.000 1.066 43 V CB -0.333 31.558 31.823 0.114 0.000 0.667 43 V HN 0.465 nan 8.190 nan 0.000 0.461 44 N N -0.023 118.718 118.700 0.070 0.000 2.520 44 N HA -0.113 4.627 4.740 -0.000 0.000 0.185 44 N C 1.084 176.619 175.510 0.042 0.000 1.068 44 N CA 1.144 54.219 53.050 0.042 0.000 0.911 44 N CB -0.011 38.500 38.487 0.041 0.000 0.961 44 N HN 0.547 nan 8.380 nan 0.000 0.446 45 D N -0.183 120.261 120.400 0.075 0.000 2.333 45 D HA 0.018 4.657 4.640 -0.000 0.000 0.208 45 D C 1.676 177.994 176.300 0.031 0.000 0.984 45 D CA 0.353 54.394 54.000 0.068 0.000 0.873 45 D CB 0.237 41.102 40.800 0.108 0.000 0.935 45 D HN 0.318 nan 8.370 nan 0.000 0.521 46 L N -0.115 121.100 121.223 -0.013 0.000 2.162 46 L HA 0.211 4.551 4.340 -0.000 0.000 0.205 46 L C 1.093 177.927 176.870 -0.060 0.000 1.086 46 L CA 0.438 55.224 54.840 -0.091 0.000 0.778 46 L CB 0.078 41.980 42.059 -0.263 0.000 0.928 46 L HN -0.037 nan 8.230 nan 0.000 0.446 47 A N -1.428 121.368 122.820 -0.039 0.000 2.573 47 A HA 0.427 4.747 4.320 -0.000 0.000 0.310 47 A C -1.373 176.205 177.584 -0.010 0.000 1.142 47 A CA -0.690 51.332 52.037 -0.026 0.000 0.620 47 A CB 0.630 19.608 19.000 -0.037 0.000 1.382 47 A HN 0.008 nan 8.150 nan 0.000 0.545 48 N N 1.244 119.939 118.700 -0.007 0.000 2.426 48 N HA 0.452 5.192 4.740 -0.000 0.000 0.257 48 N C -0.872 174.638 175.510 0.000 0.000 1.002 48 N CA -0.131 52.919 53.050 -0.000 0.000 0.942 48 N CB 0.926 39.414 38.487 0.002 0.000 1.112 48 N HN 0.470 nan 8.380 nan 0.000 0.499 49 I N 1.706 122.279 120.570 0.004 0.000 2.428 49 I HA 0.338 4.508 4.170 -0.000 0.000 0.296 49 I C 0.403 176.526 176.117 0.010 0.000 0.985 49 I CA -0.271 61.033 61.300 0.007 0.000 1.260 49 I CB 1.089 39.095 38.000 0.010 0.000 1.389 49 I HN 0.300 nan 8.210 nan 0.000 0.484 50 T N 3.310 117.870 114.554 0.011 0.000 3.170 50 T HA 0.459 4.809 4.350 -0.000 0.000 0.315 50 T C 0.013 174.723 174.700 0.016 0.000 0.967 50 T CA -0.707 61.400 62.100 0.013 0.000 1.024 50 T CB 1.577 70.452 68.868 0.012 0.000 1.018 50 T HN 0.848 nan 8.240 nan 0.000 0.449 51 G N 2.694 111.505 108.800 0.017 0.000 2.319 51 G HA2 0.664 4.623 3.960 -0.000 0.000 0.308 51 G HA3 0.664 4.623 3.960 -0.000 0.000 0.308 51 G C -0.433 174.478 174.900 0.019 0.000 1.117 51 G CA -0.600 44.511 45.100 0.019 0.000 0.903 51 G HN 0.781 nan 8.290 nan 0.000 0.436 52 I N 1.510 122.093 120.570 0.021 0.000 2.354 52 I HA 0.173 4.343 4.170 -0.000 0.000 0.292 52 I C -0.076 176.054 176.117 0.022 0.000 0.989 52 I CA -0.747 60.566 61.300 0.021 0.000 1.188 52 I CB 2.215 40.229 38.000 0.023 0.000 1.342 52 I HN 0.337 nan 8.210 nan 0.000 0.457 53 Q N 5.193 125.004 119.800 0.019 0.000 2.681 53 Q HA 0.341 4.681 4.340 -0.000 0.000 0.222 53 Q C 0.598 176.609 176.000 0.017 0.000 1.258 53 Q CA -0.114 55.698 55.803 0.016 0.000 1.014 53 Q CB 1.145 29.891 28.738 0.012 0.000 1.384 53 Q HN 0.786 nan 8.270 nan 0.000 0.570 54 A N 4.079 126.912 122.820 0.023 0.000 1.877 54 A HA 0.039 4.359 4.320 -0.000 0.000 0.216 54 A C 0.218 177.813 177.584 0.017 0.000 1.186 54 A CA 1.135 53.187 52.037 0.025 0.000 0.620 54 A CB 0.164 19.188 19.000 0.039 0.000 0.822 54 A HN 0.549 nan 8.150 nan 0.000 0.443 55 L N -3.958 117.271 121.223 0.009 0.000 2.357 55 L HA 0.578 4.918 4.340 -0.000 0.000 0.244 55 L C -0.627 176.236 176.870 -0.012 0.000 1.115 55 L CA -0.343 54.495 54.840 -0.004 0.000 0.919 55 L CB 1.148 43.200 42.059 -0.012 0.000 1.532 55 L HN 0.263 nan 8.230 nan 0.000 0.416 56 Q N 0.311 120.099 119.800 -0.019 0.000 3.007 56 Q HA 0.500 4.840 4.340 -0.000 0.000 0.321 56 Q C -1.556 174.425 176.000 -0.032 0.000 0.784 56 Q CA 0.044 55.834 55.803 -0.022 0.000 0.990 56 Q CB 0.586 29.317 28.738 -0.012 0.000 1.493 56 Q HN 0.369 nan 8.270 nan 0.000 0.382 57 V N 0.085 119.969 119.914 -0.050 0.000 3.134 57 V HA 0.881 5.001 4.120 -0.000 0.000 0.313 57 V C 0.238 176.287 176.094 -0.075 0.000 1.069 57 V CA -0.558 61.706 62.300 -0.060 0.000 1.048 57 V CB 1.655 33.437 31.823 -0.070 0.000 1.119 57 V HN 0.509 nan 8.190 nan 0.000 0.461 58 A N 0.732 123.511 122.820 -0.067 0.000 2.276 58 A HA 0.510 4.830 4.320 -0.000 0.000 0.316 58 A C 1.266 178.799 177.584 -0.085 0.000 1.229 58 A CA 0.244 52.242 52.037 -0.066 0.000 0.851 58 A CB 1.145 20.117 19.000 -0.047 0.000 1.165 58 A HN 0.867 nan 8.150 nan 0.000 0.513 59 S N 1.244 116.884 115.700 -0.101 0.000 2.390 59 S HA -0.240 4.230 4.470 -0.000 0.000 0.234 59 S C 1.979 176.556 174.600 -0.039 0.000 1.063 59 S CA 2.345 60.491 58.200 -0.090 0.000 1.108 59 S CB -0.348 62.838 63.200 -0.023 0.000 0.975 59 S HN 0.867 nan 8.310 nan 0.000 0.442 60 E N 0.296 120.468 120.200 -0.047 0.000 2.209 60 E HA -0.061 4.289 4.350 -0.000 0.000 0.196 60 E C 1.504 178.079 176.600 -0.042 0.000 0.993 60 E CA 1.281 57.654 56.400 -0.047 0.000 0.819 60 E CB -0.674 28.985 29.700 -0.070 0.000 0.745 60 E HN 0.483 nan 8.360 nan 0.000 0.477 61 S N 0.688 116.361 115.700 -0.045 0.000 2.634 61 S HA 0.242 4.712 4.470 -0.000 0.000 0.221 61 S C 0.850 175.426 174.600 -0.040 0.000 0.952 61 S CA -0.378 57.798 58.200 -0.041 0.000 0.930 61 S CB -0.051 63.124 63.200 -0.042 0.000 0.780 61 S HN 0.184 nan 8.310 nan 0.000 0.498 62 I N 3.150 123.699 120.570 -0.036 0.000 2.634 62 I HA 0.107 4.277 4.170 -0.000 0.000 0.284 62 I C 1.125 177.215 176.117 -0.044 0.000 1.124 62 I CA 0.158 61.438 61.300 -0.033 0.000 1.417 62 I CB 0.981 38.980 38.000 -0.001 0.000 1.396 62 I HN 0.239 nan 8.210 nan 0.000 0.571 63 T N 0.149 114.669 114.554 -0.056 0.000 2.762 63 T HA 0.284 4.634 4.350 -0.000 0.000 0.272 63 T C 0.565 175.198 174.700 -0.112 0.000 0.982 63 T CA -0.704 61.352 62.100 -0.075 0.000 1.013 63 T CB 1.479 70.310 68.868 -0.061 0.000 1.309 63 T HN 0.429 nan 8.240 nan 0.000 0.572 64 D N -0.123 120.199 120.400 -0.130 0.000 2.144 64 D HA -0.062 4.578 4.640 -0.000 0.000 0.200 64 D C 1.876 178.090 176.300 -0.143 0.000 0.978 64 D CA 1.100 54.987 54.000 -0.189 0.000 0.833 64 D CB -0.188 40.510 40.800 -0.170 0.000 0.961 64 D HN 0.654 nan 8.370 nan 0.000 0.470 65 K N 0.816 121.165 120.400 -0.086 0.000 2.044 65 K HA -0.227 4.092 4.320 -0.000 0.000 0.210 65 K C 1.747 178.322 176.600 -0.042 0.000 1.049 65 K CA 1.414 57.670 56.287 -0.051 0.000 0.927 65 K CB 0.114 32.592 32.500 -0.035 0.000 0.713 65 K HN -0.100 nan 8.250 nan 0.000 0.443 66 E N 0.748 120.920 120.200 -0.046 0.000 2.106 66 E HA -0.087 4.262 4.350 -0.000 0.000 0.192 66 E C 1.917 178.503 176.600 -0.023 0.000 0.984 66 E CA 0.823 57.208 56.400 -0.025 0.000 0.806 66 E CB -0.016 29.669 29.700 -0.025 0.000 0.750 66 E HN 0.275 nan 8.360 nan 0.000 0.458 67 L N -0.071 121.095 121.223 -0.094 0.000 2.005 67 L HA -0.156 4.184 4.340 -0.000 0.000 0.207 67 L C 2.214 179.062 176.870 -0.036 0.000 1.072 67 L CA 1.037 55.784 54.840 -0.154 0.000 0.744 67 L CB -0.354 41.407 42.059 -0.495 0.000 0.895 67 L HN 0.202 nan 8.230 nan 0.000 0.433 68 L N -1.175 120.016 121.223 -0.053 0.000 2.191 68 L HA -0.217 4.123 4.340 -0.000 0.000 0.212 68 L C 2.724 179.649 176.870 0.092 0.000 1.103 68 L CA 1.111 56.004 54.840 0.089 0.000 0.769 68 L CB -0.390 41.695 42.059 0.044 0.000 0.908 68 L HN 0.243 nan 8.230 nan 0.000 0.438 69 S N -0.204 115.527 115.700 0.052 0.000 2.406 69 S HA -0.081 4.389 4.470 -0.000 0.000 0.224 69 S C 1.817 176.454 174.600 0.063 0.000 1.030 69 S CA 0.506 58.734 58.200 0.048 0.000 0.958 69 S CB 0.004 63.219 63.200 0.025 0.000 0.811 69 S HN 0.302 nan 8.310 nan 0.000 0.489 70 L N 1.961 123.230 121.223 0.077 0.000 2.109 70 L HA 0.275 4.615 4.340 -0.000 0.000 0.207 70 L C 2.429 179.366 176.870 0.110 0.000 1.086 70 L CA 1.858 56.753 54.840 0.093 0.000 0.760 70 L CB -1.026 41.101 42.059 0.113 0.000 0.910 70 L HN 0.294 nan 8.230 nan 0.000 0.437 71 A N -0.231 122.682 122.820 0.153 0.000 1.917 71 A HA -0.259 4.061 4.320 -0.000 0.000 0.219 71 A C 2.478 180.119 177.584 0.096 0.000 1.182 71 A CA 2.087 54.220 52.037 0.160 0.000 0.633 71 A CB -0.567 18.598 19.000 0.274 0.000 0.819 71 A HN 0.511 nan 8.150 nan 0.000 0.448 72 R N -1.000 119.553 120.500 0.090 0.000 2.093 72 R HA -0.061 4.279 4.340 -0.000 0.000 0.224 72 R C 2.537 178.866 176.300 0.048 0.000 1.101 72 R CA 1.425 57.562 56.100 0.061 0.000 0.979 72 R CB -0.228 30.105 30.300 0.056 0.000 0.877 72 R HN 0.698 nan 8.270 nan 0.000 0.441 73 Q N -0.182 119.650 119.800 0.052 0.000 2.079 73 Q HA -0.091 4.249 4.340 -0.000 0.000 0.200 73 Q C 2.031 178.058 176.000 0.044 0.000 0.974 73 Q CA 1.351 57.180 55.803 0.043 0.000 0.840 73 Q CB 0.127 28.891 28.738 0.044 0.000 0.898 73 Q HN 0.165 nan 8.270 nan 0.000 0.430 74 V N 1.409 121.355 119.914 0.053 0.000 2.809 74 V HA -0.180 3.940 4.120 -0.000 0.000 0.256 74 V C 1.778 177.896 176.094 0.040 0.000 1.080 74 V CA 1.584 63.912 62.300 0.048 0.000 1.102 74 V CB -0.587 31.271 31.823 0.058 0.000 0.705 74 V HN 0.363 nan 8.190 nan 0.000 0.475 75 N N 0.587 119.312 118.700 0.041 0.000 2.171 75 N HA -0.142 4.598 4.740 -0.000 0.000 0.184 75 N C 1.524 177.051 175.510 0.029 0.000 1.021 75 N CA 1.400 54.471 53.050 0.035 0.000 0.854 75 N CB -0.109 38.398 38.487 0.034 0.000 0.994 75 N HN 0.338 nan 8.380 nan 0.000 0.426 76 D N -0.344 120.072 120.400 0.027 0.000 2.117 76 D HA -0.102 4.538 4.640 -0.000 0.000 0.197 76 D C 1.758 178.070 176.300 0.021 0.000 0.987 76 D CA 0.512 54.525 54.000 0.022 0.000 0.829 76 D CB -0.258 40.555 40.800 0.022 0.000 0.961 76 D HN 0.161 nan 8.370 nan 0.000 0.460 77 L N 0.277 121.514 121.223 0.024 0.000 2.005 77 L HA -0.074 4.266 4.340 -0.000 0.000 0.207 77 L C 2.378 179.260 176.870 0.020 0.000 1.072 77 L CA 1.142 55.995 54.840 0.022 0.000 0.744 77 L CB -0.923 41.151 42.059 0.026 0.000 0.895 77 L HN -0.041 nan 8.230 nan 0.000 0.433 78 V N -0.569 119.358 119.914 0.023 0.000 2.867 78 V HA -0.256 3.864 4.120 -0.000 0.000 0.260 78 V C 2.282 178.388 176.094 0.019 0.000 1.099 78 V CA 1.392 63.705 62.300 0.022 0.000 1.122 78 V CB -0.451 31.387 31.823 0.025 0.000 0.708 78 V HN 0.485 nan 8.190 nan 0.000 0.490 79 K N -0.219 120.192 120.400 0.018 0.000 2.432 79 K HA 0.041 4.361 4.320 -0.000 0.000 0.196 79 K C 0.535 177.142 176.600 0.011 0.000 1.038 79 K CA 0.272 56.569 56.287 0.015 0.000 0.986 79 K CB 0.091 32.599 32.500 0.013 0.000 0.782 79 K HN 0.417 nan 8.250 nan 0.000 0.485 80 K N 1.509 121.916 120.400 0.011 0.000 2.297 80 K HA 0.087 4.407 4.320 -0.000 0.000 0.286 80 K C -2.066 174.539 176.600 0.008 0.000 1.053 80 K CA -1.700 54.593 56.287 0.009 0.000 0.940 80 K CB 0.961 33.466 32.500 0.009 0.000 1.019 80 K HN -0.220 nan 8.250 nan 0.000 0.475 81 P HA -0.228 nan 4.420 nan 0.000 0.218 81 P C 0.987 178.290 177.300 0.004 0.000 1.146 81 P CA 1.359 64.461 63.100 0.004 0.000 0.820 81 P CB 0.170 31.872 31.700 0.003 0.000 0.778 82 S N -2.606 113.097 115.700 0.005 0.000 2.548 82 S HA 0.084 4.553 4.470 -0.000 0.000 0.215 82 S C 0.712 175.316 174.600 0.006 0.000 0.976 82 S CA -0.200 58.003 58.200 0.005 0.000 0.908 82 S CB -0.630 62.573 63.200 0.005 0.000 0.781 82 S HN -0.125 nan 8.310 nan 0.000 0.519 83 V N 3.092 123.010 119.914 0.007 0.000 2.383 83 V HA 0.336 4.456 4.120 -0.000 0.000 0.275 83 V C 0.357 176.456 176.094 0.007 0.000 1.036 83 V CA -0.467 61.838 62.300 0.009 0.000 0.889 83 V CB 0.887 32.717 31.823 0.012 0.000 0.985 83 V HN 0.364 nan 8.190 nan 0.000 0.459 84 N N 2.699 121.403 118.700 0.006 0.000 2.439 84 N HA 0.305 5.045 4.740 -0.000 0.000 0.176 84 N C 0.589 176.103 175.510 0.007 0.000 1.029 84 N CA 0.687 53.740 53.050 0.005 0.000 0.886 84 N CB 0.494 38.982 38.487 0.002 0.000 1.057 84 N HN 0.785 nan 8.380 nan 0.000 0.437 85 G N -0.496 108.309 108.800 0.008 0.000 2.698 85 G HA2 0.545 4.505 3.960 -0.000 0.000 0.293 85 G HA3 0.545 4.505 3.960 -0.000 0.000 0.293 85 G C -1.820 173.088 174.900 0.013 0.000 1.437 85 G CA -0.332 44.775 45.100 0.012 0.000 0.852 85 G HN -0.085 nan 8.290 nan 0.000 0.499 86 V N 0.276 120.201 119.914 0.018 0.000 2.604 86 V HA 0.678 4.798 4.120 -0.000 0.000 0.305 86 V C -0.386 175.723 176.094 0.025 0.000 1.043 86 V CA -0.734 61.579 62.300 0.022 0.000 0.888 86 V CB 1.902 33.740 31.823 0.026 0.000 0.995 86 V HN 0.640 nan 8.190 nan 0.000 0.429 87 V N 5.659 125.588 119.914 0.026 0.000 2.448 87 V HA 0.547 4.667 4.120 -0.000 0.000 0.295 87 V C -0.392 175.727 176.094 0.042 0.000 1.025 87 V CA -0.429 61.889 62.300 0.029 0.000 0.859 87 V CB 1.806 33.642 31.823 0.022 0.000 0.988 87 V HN 0.679 nan 8.190 nan 0.000 0.431 88 I N 3.394 123.994 120.570 0.051 0.000 2.378 88 I HA 0.374 4.544 4.170 -0.000 0.000 0.291 88 I C 0.232 176.406 176.117 0.095 0.000 0.992 88 I CA -0.159 61.187 61.300 0.077 0.000 1.154 88 I CB 2.045 40.101 38.000 0.093 0.000 1.315 88 I HN 0.523 nan 8.210 nan 0.000 0.448 89 T N 4.918 119.532 114.554 0.099 0.000 2.743 89 T HA 0.301 4.651 4.350 -0.000 0.000 0.293 89 T C -0.470 174.318 174.700 0.147 0.000 0.945 89 T CA -0.190 61.968 62.100 0.098 0.000 1.030 89 T CB 0.098 69.003 68.868 0.062 0.000 0.912 89 T HN 0.386 nan 8.240 nan 0.000 0.483 90 H N 0.920 120.007 119.070 0.028 0.000 2.851 90 H HA 0.474 5.030 4.556 -0.000 0.000 0.372 90 H C 0.216 175.573 175.328 0.047 0.000 1.158 90 H CA -0.536 55.533 56.048 0.035 0.000 1.159 90 H CB 1.943 31.726 29.762 0.035 0.000 1.757 90 H HN 0.820 nan 8.280 nan 0.000 0.546 91 G N 0.769 109.553 108.800 -0.026 0.000 2.491 91 G HA2 0.095 4.055 3.960 -0.000 0.000 0.242 91 G HA3 0.095 4.055 3.960 -0.000 0.000 0.242 91 G C 1.148 176.179 174.900 0.218 0.000 1.266 91 G CA 0.278 45.420 45.100 0.070 0.000 0.844 91 G HN 0.693 nan 8.290 nan 0.000 0.571 92 T N -0.404 114.281 114.554 0.219 0.000 2.867 92 T HA -0.127 4.223 4.350 -0.000 0.000 0.268 92 T C 1.570 176.442 174.700 0.286 0.000 1.057 92 T CA 1.558 63.855 62.100 0.329 0.000 1.136 92 T CB -0.172 68.937 68.868 0.402 0.000 0.874 92 T HN 0.360 nan 8.240 nan 0.000 0.466 93 D N 1.523 121.997 120.400 0.122 0.000 2.133 93 D HA -0.068 4.572 4.640 -0.000 0.000 0.192 93 D C 1.672 178.008 176.300 0.061 0.000 1.001 93 D CA 1.567 55.585 54.000 0.030 0.000 0.844 93 D CB -0.434 40.339 40.800 -0.046 0.000 0.944 93 D HN 0.435 nan 8.370 nan 0.000 0.447 94 T N -0.470 114.165 114.554 0.135 0.000 3.200 94 T HA 0.193 4.543 4.350 -0.000 0.000 0.284 94 T C 1.290 176.115 174.700 0.209 0.000 1.009 94 T CA -0.268 61.921 62.100 0.148 0.000 0.907 94 T CB 0.213 69.159 68.868 0.130 0.000 1.120 94 T HN 0.066 nan 8.240 nan 0.000 0.534 95 M N 1.719 121.470 119.600 0.252 0.000 2.065 95 M HA -0.197 4.283 4.480 -0.000 0.000 0.259 95 M C 2.401 178.713 176.300 0.021 0.000 1.069 95 M CA 2.098 57.430 55.300 0.053 0.000 1.110 95 M CB -0.086 32.608 32.600 0.157 0.000 1.328 95 M HN 0.378 nan 8.290 nan 0.000 0.405 96 E N 0.036 120.347 120.200 0.185 0.000 2.108 96 E HA -0.311 4.039 4.350 -0.000 0.000 0.203 96 E C 1.565 178.239 176.600 0.123 0.000 1.022 96 E CA 2.176 58.674 56.400 0.164 0.000 0.823 96 E CB -0.930 28.842 29.700 0.120 0.000 0.744 96 E HN 0.704 nan 8.360 nan 0.000 0.456 97 E N 0.445 120.706 120.200 0.103 0.000 2.031 97 E HA -0.145 4.205 4.350 -0.000 0.000 0.193 97 E C 2.328 179.016 176.600 0.147 0.000 0.994 97 E CA 1.904 58.379 56.400 0.126 0.000 0.800 97 E CB -0.214 29.535 29.700 0.081 0.000 0.752 97 E HN 0.367 nan 8.360 nan 0.000 0.447 98 T N 1.057 115.634 114.554 0.038 0.000 2.746 98 T HA -0.132 4.217 4.350 -0.000 0.000 0.267 98 T C 2.035 176.787 174.700 0.088 0.000 1.039 98 T CA 1.195 63.316 62.100 0.034 0.000 1.142 98 T CB -0.235 68.513 68.868 -0.200 0.000 0.866 98 T HN 0.243 nan 8.240 nan 0.000 0.444 99 A N 1.076 123.923 122.820 0.046 0.000 1.898 99 A HA 0.025 4.345 4.320 -0.000 0.000 0.216 99 A C 1.998 179.696 177.584 0.190 0.000 1.181 99 A CA 1.086 53.175 52.037 0.087 0.000 0.620 99 A CB -0.966 18.076 19.000 0.071 0.000 0.819 99 A HN 0.416 nan 8.150 nan 0.000 0.442 100 F N -0.434 119.566 119.950 0.083 0.000 2.095 100 F HA -0.179 4.348 4.527 -0.001 0.000 0.298 100 F C 1.922 177.782 175.800 0.099 0.000 1.104 100 F CA 1.723 59.781 58.000 0.098 0.000 1.232 100 F CB -0.656 38.404 39.000 0.100 0.000 0.987 100 F HN 0.296 nan 8.300 nan 0.000 0.475 101 F N 0.273 120.235 119.950 0.020 0.000 2.046 101 F HA -0.247 4.280 4.527 0.000 0.000 0.297 101 F C 2.001 177.743 175.800 -0.096 0.000 1.123 101 F CA 1.647 59.590 58.000 -0.095 0.000 1.199 101 F CB -0.755 38.229 39.000 -0.026 0.000 0.972 101 F HN -0.081 nan 8.300 nan 0.000 0.474 102 L N 0.637 121.846 121.223 -0.022 0.000 2.131 102 L HA -0.219 4.121 4.340 -0.000 0.000 0.210 102 L C 2.088 178.887 176.870 -0.117 0.000 1.092 102 L CA 1.674 56.463 54.840 -0.085 0.000 0.759 102 L CB -1.904 40.175 42.059 0.034 0.000 0.903 102 L HN 0.268 nan 8.230 nan 0.000 0.435 103 N N -0.791 117.852 118.700 -0.094 0.000 2.205 103 N HA -0.201 4.539 4.740 -0.000 0.000 0.186 103 N C 1.643 177.100 175.510 -0.089 0.000 1.015 103 N CA 1.252 54.270 53.050 -0.054 0.000 0.862 103 N CB 0.016 38.497 38.487 -0.010 0.000 0.986 103 N HN 0.154 nan 8.380 nan 0.000 0.429 104 L N -0.411 120.662 121.223 -0.250 0.000 2.116 104 L HA 0.107 4.447 4.340 -0.000 0.000 0.200 104 L C 1.971 178.730 176.870 -0.185 0.000 1.084 104 L CA 1.065 55.734 54.840 -0.285 0.000 0.766 104 L CB -0.765 40.943 42.059 -0.584 0.000 0.930 104 L HN 0.223 nan 8.230 nan 0.000 0.453 105 V N -3.251 116.459 119.914 -0.340 0.000 3.649 105 V HA 0.195 4.315 4.120 -0.000 0.000 0.275 105 V C 0.500 176.571 176.094 -0.038 0.000 1.281 105 V CA -0.247 61.936 62.300 -0.196 0.000 1.143 105 V CB -0.380 31.160 31.823 -0.472 0.000 0.892 105 V HN -0.009 nan 8.190 nan 0.000 0.441 106 V N 1.985 121.875 119.914 -0.041 0.000 2.348 106 V HA 0.355 4.475 4.120 -0.000 0.000 0.270 106 V C -0.209 175.940 176.094 0.091 0.000 1.037 106 V CA -0.294 62.027 62.300 0.034 0.000 0.872 106 V CB -0.013 31.812 31.823 0.004 0.000 1.002 106 V HN 0.504 nan 8.190 nan 0.000 0.464 107 H N 2.695 121.752 119.070 -0.021 0.000 3.014 107 H HA 0.530 5.086 4.556 -0.000 0.000 0.266 107 H C 0.417 175.743 175.328 -0.003 0.000 1.455 107 H CA 0.437 56.478 56.048 -0.011 0.000 1.402 107 H CB 0.468 30.220 29.762 -0.018 0.000 1.626 107 H HN 0.711 nan 8.280 nan 0.000 0.520 108 T N 0.595 115.178 114.554 0.049 0.000 2.868 108 T HA 0.135 4.485 4.350 -0.000 0.000 0.306 108 T C 0.395 175.103 174.700 0.013 0.000 1.224 108 T CA -0.779 61.341 62.100 0.032 0.000 1.012 108 T CB 1.136 70.022 68.868 0.030 0.000 1.221 108 T HN 0.573 nan 8.240 nan 0.000 0.499 109 D N 1.555 121.960 120.400 0.009 0.000 2.355 109 D HA 0.112 4.752 4.640 -0.000 0.000 0.206 109 D C 0.247 176.543 176.300 -0.007 0.000 1.010 109 D CA 0.275 54.275 54.000 -0.000 0.000 0.875 109 D CB 0.056 40.853 40.800 -0.006 0.000 0.966 109 D HN 0.406 nan 8.370 nan 0.000 0.512 110 K N 1.931 122.331 120.400 -0.000 0.000 2.382 110 K HA 0.208 4.528 4.320 -0.000 0.000 0.275 110 K C -2.293 174.310 176.600 0.004 0.000 1.009 110 K CA -1.518 54.770 56.287 0.003 0.000 0.970 110 K CB 0.229 32.734 32.500 0.008 0.000 0.934 110 K HN 0.081 nan 8.250 nan 0.000 0.479 111 P HA -0.039 nan 4.420 nan 0.000 0.258 111 P C -0.702 176.613 177.300 0.025 0.000 1.187 111 P CA 0.745 63.860 63.100 0.025 0.000 0.767 111 P CB 0.118 31.845 31.700 0.045 0.000 0.770 112 I N 4.137 124.721 120.570 0.024 0.000 2.420 112 I HA 0.245 4.415 4.170 -0.000 0.000 0.282 112 I C -0.185 175.953 176.117 0.035 0.000 1.019 112 I CA -0.982 60.334 61.300 0.026 0.000 1.130 112 I CB 1.889 39.902 38.000 0.021 0.000 1.262 112 I HN -0.026 nan 8.210 nan 0.000 0.454 113 V N 7.159 127.095 119.914 0.037 0.000 2.417 113 V HA 0.459 4.579 4.120 -0.000 0.000 0.291 113 V C 0.048 176.160 176.094 0.030 0.000 1.024 113 V CA -0.538 61.786 62.300 0.041 0.000 0.861 113 V CB 1.959 33.806 31.823 0.040 0.000 0.985 113 V HN 0.466 nan 8.190 nan 0.000 0.436 114 L N 5.527 126.760 121.223 0.017 0.000 2.322 114 L HA 0.729 5.069 4.340 -0.000 0.000 0.281 114 L C -0.465 176.395 176.870 -0.017 0.000 1.014 114 L CA -0.683 54.154 54.840 -0.005 0.000 0.815 114 L CB 1.768 43.793 42.059 -0.057 0.000 1.247 114 L HN 0.419 nan 8.230 nan 0.000 0.421 115 V N 2.049 121.966 119.914 0.005 0.000 2.823 115 V HA 0.985 5.105 4.120 -0.000 0.000 0.312 115 V C -0.036 176.069 176.094 0.019 0.000 1.072 115 V CA 0.019 62.321 62.300 0.003 0.000 0.937 115 V CB 2.178 34.017 31.823 0.027 0.000 1.013 115 V HN 0.941 nan 8.190 nan 0.000 0.430 116 G N 2.337 111.140 108.800 0.006 0.000 2.682 116 G HA2 0.634 4.594 3.960 -0.000 0.000 0.303 116 G HA3 0.634 4.594 3.960 -0.000 0.000 0.303 116 G C -1.450 173.487 174.900 0.061 0.000 1.341 116 G CA -0.010 45.118 45.100 0.046 0.000 0.784 116 G HN 1.053 nan 8.290 nan 0.000 0.497 117 S N -1.055 114.701 115.700 0.094 0.000 2.614 117 S HA 0.413 4.882 4.470 -0.000 0.000 0.275 117 S C 0.435 175.105 174.600 0.116 0.000 1.161 117 S CA -0.444 57.811 58.200 0.091 0.000 0.969 117 S CB 1.597 64.838 63.200 0.069 0.000 1.059 117 S HN 0.607 nan 8.310 nan 0.000 0.482 118 M N 3.957 123.615 119.600 0.098 0.000 2.595 118 M HA 0.304 4.784 4.480 -0.000 0.000 0.248 118 M C 0.228 176.429 176.300 -0.165 0.000 1.119 118 M CA 0.681 56.016 55.300 0.057 0.000 1.079 118 M CB 0.062 32.725 32.600 0.105 0.000 1.472 118 M HN 0.456 nan 8.290 nan 0.000 0.501 119 R N 0.049 120.485 120.500 -0.107 0.000 2.686 119 R HA 0.509 4.849 4.340 -0.000 0.000 0.286 119 R C -2.819 173.434 176.300 -0.077 0.000 0.969 119 R CA -2.202 53.809 56.100 -0.148 0.000 0.898 119 R CB 0.111 30.360 30.300 -0.084 0.000 1.183 119 R HN -0.102 nan 8.270 nan 0.000 0.456 120 P HA -0.068 nan 4.420 nan 0.000 0.266 120 P C 0.764 178.059 177.300 -0.009 0.000 1.193 120 P CA 0.296 63.382 63.100 -0.022 0.000 0.770 120 P CB 0.488 32.174 31.700 -0.023 0.000 0.836 121 S N 0.641 116.345 115.700 0.007 0.000 2.461 121 S HA -0.200 4.270 4.470 -0.000 0.000 0.246 121 S C 1.379 175.980 174.600 0.001 0.000 1.007 121 S CA 1.879 60.085 58.200 0.009 0.000 0.976 121 S CB -1.478 61.731 63.200 0.015 0.000 0.763 121 S HN 0.658 nan 8.310 nan 0.000 0.508 122 T N -1.514 113.038 114.554 -0.004 0.000 3.069 122 T HA 0.620 4.970 4.350 -0.000 0.000 0.252 122 T C 0.611 175.303 174.700 -0.014 0.000 1.053 122 T CA 0.092 62.188 62.100 -0.007 0.000 0.964 122 T CB -0.102 68.764 68.868 -0.003 0.000 1.005 122 T HN 0.531 nan 8.240 nan 0.000 0.532 123 A N 1.990 124.797 122.820 -0.023 0.000 2.386 123 A HA 0.571 4.891 4.320 -0.000 0.000 0.248 123 A C 0.266 177.837 177.584 -0.022 0.000 1.082 123 A CA -0.608 51.412 52.037 -0.030 0.000 0.789 123 A CB -0.120 18.850 19.000 -0.050 0.000 1.025 123 A HN 0.376 nan 8.150 nan 0.000 0.490 124 L N 1.196 122.406 121.223 -0.020 0.000 2.485 124 L HA 0.115 4.454 4.340 -0.000 0.000 0.275 124 L C 1.194 178.055 176.870 -0.015 0.000 1.207 124 L CA 1.543 56.374 54.840 -0.015 0.000 0.855 124 L CB 0.170 42.220 42.059 -0.015 0.000 1.114 124 L HN 1.011 nan 8.230 nan 0.000 0.485 125 S N 1.338 117.033 115.700 -0.010 0.000 3.614 125 S HA -0.201 4.268 4.470 -0.000 0.000 0.360 125 S C 0.434 175.033 174.600 -0.002 0.000 1.023 125 S CA 0.570 58.767 58.200 -0.005 0.000 1.114 125 S CB -1.545 61.654 63.200 -0.002 0.000 0.907 125 S HN 1.020 nan 8.310 nan 0.000 0.470 126 A N 1.434 124.252 122.820 -0.004 0.000 2.520 126 A HA 0.371 4.691 4.320 -0.000 0.000 0.245 126 A C 1.380 178.972 177.584 0.012 0.000 1.072 126 A CA 0.243 52.279 52.037 -0.001 0.000 0.761 126 A CB 0.277 19.276 19.000 -0.002 0.000 1.004 126 A HN 0.579 nan 8.150 nan 0.000 0.499 127 D N 3.323 123.736 120.400 0.022 0.000 2.194 127 D HA -0.072 4.567 4.640 -0.000 0.000 0.204 127 D C 1.605 177.932 176.300 0.045 0.000 0.964 127 D CA 1.219 55.242 54.000 0.040 0.000 0.846 127 D CB -0.919 39.915 40.800 0.057 0.000 0.962 127 D HN 0.556 nan 8.370 nan 0.000 0.490 128 G N 2.608 111.433 108.800 0.042 0.000 2.681 128 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.220 128 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.220 128 G C -0.433 174.500 174.900 0.054 0.000 1.210 128 G CA 1.961 47.090 45.100 0.048 0.000 0.783 128 G HN 0.353 nan 8.290 nan 0.000 0.609 129 P HA -0.160 nan 4.420 nan 0.000 0.214 129 P C 2.104 179.452 177.300 0.080 0.000 1.169 129 P CA 1.188 64.321 63.100 0.054 0.000 0.908 129 P CB -0.320 31.394 31.700 0.024 0.000 0.791 130 L N -0.884 120.373 121.223 0.057 0.000 2.191 130 L HA -0.108 4.231 4.340 -0.000 0.000 0.212 130 L C 1.737 178.678 176.870 0.118 0.000 1.103 130 L CA 1.968 56.851 54.840 0.072 0.000 0.769 130 L CB -1.009 41.069 42.059 0.033 0.000 0.908 130 L HN -0.050 nan 8.230 nan 0.000 0.438 131 N N -0.097 118.658 118.700 0.092 0.000 2.207 131 N HA -0.127 4.613 4.740 -0.000 0.000 0.182 131 N C 1.898 177.460 175.510 0.087 0.000 1.020 131 N CA 0.733 53.834 53.050 0.084 0.000 0.858 131 N CB -0.245 38.282 38.487 0.067 0.000 0.991 131 N HN 0.304 nan 8.380 nan 0.000 0.427 132 L N 0.125 121.403 121.223 0.092 0.000 2.012 132 L HA -0.226 4.114 4.340 -0.000 0.000 0.210 132 L C 2.301 179.227 176.870 0.093 0.000 1.073 132 L CA 1.567 56.456 54.840 0.082 0.000 0.748 132 L CB -0.353 41.756 42.059 0.083 0.000 0.891 132 L HN 0.176 nan 8.230 nan 0.000 0.431 133 Y N -0.185 120.124 120.300 0.015 0.000 2.133 133 Y HA -0.256 4.293 4.550 -0.000 0.000 0.287 133 Y C 2.833 178.738 175.900 0.009 0.000 1.134 133 Y CA 2.000 60.107 58.100 0.012 0.000 1.133 133 Y CB -0.466 38.000 38.460 0.010 0.000 0.987 133 Y HN 0.055 nan 8.280 nan 0.000 0.502 134 S N 0.054 115.845 115.700 0.151 0.000 2.399 134 S HA -0.169 4.301 4.470 -0.000 0.000 0.231 134 S C 2.175 176.757 174.600 -0.031 0.000 1.022 134 S CA 0.967 59.198 58.200 0.052 0.000 0.983 134 S CB -0.735 62.528 63.200 0.105 0.000 0.803 134 S HN 0.666 nan 8.310 nan 0.000 0.480 135 A N 0.767 123.584 122.820 -0.005 0.000 1.898 135 A HA -0.028 4.292 4.320 -0.000 0.000 0.216 135 A C 2.264 179.823 177.584 -0.041 0.000 1.181 135 A CA 1.476 53.508 52.037 -0.008 0.000 0.620 135 A CB -0.875 18.135 19.000 0.016 0.000 0.819 135 A HN 0.362 nan 8.150 nan 0.000 0.442 136 V N 0.127 119.995 119.914 -0.077 0.000 2.282 136 V HA -0.308 3.812 4.120 -0.000 0.000 0.249 136 V C 3.022 179.024 176.094 -0.154 0.000 1.057 136 V CA 2.039 64.268 62.300 -0.117 0.000 1.032 136 V CB -1.347 30.395 31.823 -0.134 0.000 0.645 136 V HN 0.609 nan 8.190 nan 0.000 0.447 137 A N -0.623 122.062 122.820 -0.224 0.000 2.076 137 A HA -0.176 4.144 4.320 -0.000 0.000 0.220 137 A C 2.136 179.662 177.584 -0.096 0.000 1.160 137 A CA 2.149 54.070 52.037 -0.193 0.000 0.653 137 A CB -0.399 18.468 19.000 -0.220 0.000 0.801 137 A HN 0.509 nan 8.150 nan 0.000 0.455 138 L N -1.233 119.952 121.223 -0.064 0.000 2.145 138 L HA 0.306 4.646 4.340 -0.000 0.000 0.201 138 L C 2.531 179.414 176.870 0.022 0.000 1.075 138 L CA 1.752 56.588 54.840 -0.007 0.000 0.773 138 L CB -0.621 41.436 42.059 -0.003 0.000 0.936 138 L HN 0.213 nan 8.230 nan 0.000 0.451 139 A N -0.644 122.178 122.820 0.003 0.000 2.070 139 A HA -0.163 4.157 4.320 -0.000 0.000 0.220 139 A C 2.259 179.844 177.584 0.002 0.000 1.159 139 A CA 1.764 53.808 52.037 0.011 0.000 0.656 139 A CB -0.890 18.111 19.000 0.003 0.000 0.800 139 A HN 0.656 nan 8.150 nan 0.000 0.453 140 S N -1.266 114.424 115.700 -0.017 0.000 2.535 140 S HA 0.191 4.661 4.470 -0.000 0.000 0.214 140 S C 0.875 175.469 174.600 -0.010 0.000 0.980 140 S CA 0.431 58.618 58.200 -0.021 0.000 0.907 140 S CB -0.441 62.732 63.200 -0.045 0.000 0.790 140 S HN 0.436 nan 8.310 nan 0.000 0.510 141 S N 3.062 118.765 115.700 0.004 0.000 2.549 141 S HA 0.099 4.569 4.470 -0.000 0.000 0.283 141 S C 1.385 176.008 174.600 0.038 0.000 1.320 141 S CA -0.389 57.826 58.200 0.026 0.000 1.058 141 S CB 0.060 63.302 63.200 0.070 0.000 0.882 141 S HN 0.615 nan 8.310 nan 0.000 0.498 142 N N 3.409 122.125 118.700 0.027 0.000 2.512 142 N HA -0.120 4.620 4.740 -0.000 0.000 0.183 142 N C 0.509 176.034 175.510 0.025 0.000 1.073 142 N CA 0.623 53.685 53.050 0.018 0.000 0.911 142 N CB -0.095 38.395 38.487 0.007 0.000 0.964 142 N HN 0.901 nan 8.380 nan 0.000 0.447 143 E N -0.456 119.783 120.200 0.065 0.000 2.789 143 E HA 0.409 4.759 4.350 -0.000 0.000 0.208 143 E C 0.304 176.973 176.600 0.114 0.000 0.988 143 E CA -0.476 55.966 56.400 0.070 0.000 1.092 143 E CB 0.655 30.433 29.700 0.129 0.000 1.066 143 E HN 0.277 nan 8.360 nan 0.000 0.465 144 A N 1.153 124.043 122.820 0.115 0.000 2.348 144 A HA 0.165 4.485 4.320 -0.000 0.000 0.224 144 A C 0.465 178.038 177.584 -0.019 0.000 1.227 144 A CA -0.279 51.841 52.037 0.139 0.000 0.885 144 A CB 0.021 19.139 19.000 0.196 0.000 0.933 144 A HN 0.027 nan 8.150 nan 0.000 0.506 145 K N 1.364 121.726 120.400 -0.063 0.000 2.298 145 K HA 0.233 4.553 4.320 -0.000 0.000 0.280 145 K C -0.168 176.363 176.600 -0.114 0.000 1.032 145 K CA -0.407 55.837 56.287 -0.071 0.000 0.958 145 K CB 0.241 32.712 32.500 -0.048 0.000 0.978 145 K HN 0.261 nan 8.250 nan 0.000 0.472 146 N N 1.965 120.617 118.700 -0.079 0.000 2.780 146 N HA -0.155 4.585 4.740 -0.000 0.000 0.248 146 N C -0.228 175.215 175.510 -0.112 0.000 1.102 146 N CA 0.608 53.630 53.050 -0.045 0.000 0.697 146 N CB -0.363 38.114 38.487 -0.018 0.000 1.028 146 N HN 0.573 nan 8.380 nan 0.000 0.554 147 K N -0.107 120.164 120.400 -0.214 0.000 2.354 147 K HA 0.236 4.556 4.320 -0.000 0.000 0.194 147 K C 1.489 177.831 176.600 -0.431 0.000 1.038 147 K CA 0.943 57.065 56.287 -0.276 0.000 1.052 147 K CB 0.520 32.878 32.500 -0.236 0.000 0.861 147 K HN 0.527 nan 8.250 nan 0.000 0.535 148 G N 0.852 109.328 108.800 -0.540 0.000 2.508 148 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.220 148 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.220 148 G C -0.650 174.123 174.900 -0.210 0.000 1.287 148 G CA -0.423 44.272 45.100 -0.674 0.000 0.916 148 G HN -0.052 nan 8.290 nan 0.000 0.574 149 V N 1.121 120.966 119.914 -0.116 0.000 2.644 149 V HA 0.728 4.847 4.120 -0.000 0.000 0.295 149 V C 0.811 176.926 176.094 0.036 0.000 1.053 149 V CA 0.258 62.551 62.300 -0.012 0.000 0.987 149 V CB 1.414 33.245 31.823 0.013 0.000 1.006 149 V HN 0.711 nan 8.190 nan 0.000 0.472 150 M N 4.067 123.708 119.600 0.068 0.000 2.572 150 M HA 0.607 5.087 4.480 -0.000 0.000 0.299 150 M C -0.935 175.436 176.300 0.120 0.000 1.205 150 M CA -0.794 54.581 55.300 0.124 0.000 0.876 150 M CB 2.374 35.065 32.600 0.151 0.000 1.728 150 M HN 0.502 nan 8.290 nan 0.000 0.458 151 V N 2.689 122.712 119.914 0.181 0.000 2.667 151 V HA 0.725 4.845 4.120 -0.000 0.000 0.308 151 V C -1.801 174.460 176.094 0.279 0.000 1.048 151 V CA -0.605 61.782 62.300 0.145 0.000 0.928 151 V CB 2.012 33.824 31.823 -0.019 0.000 1.004 151 V HN 0.765 nan 8.190 nan 0.000 0.444 152 L N 7.650 128.969 121.223 0.159 0.000 2.442 152 L HA 0.653 4.993 4.340 -0.000 0.000 0.261 152 L C -1.087 175.838 176.870 0.091 0.000 1.000 152 L CA -0.178 54.727 54.840 0.109 0.000 0.882 152 L CB 1.222 43.308 42.059 0.044 0.000 1.207 152 L HN 0.795 nan 8.230 nan 0.000 0.443 153 M N 4.119 123.841 119.600 0.203 0.000 2.326 153 M HA 0.309 4.789 4.480 -0.000 0.000 0.292 153 M C 0.248 176.698 176.300 0.251 0.000 1.081 153 M CA -0.307 55.109 55.300 0.193 0.000 0.919 153 M CB 1.851 34.519 32.600 0.114 0.000 1.634 153 M HN 0.579 nan 8.290 nan 0.000 0.451 154 N N 3.051 121.850 118.700 0.165 0.000 2.727 154 N HA -0.163 4.576 4.740 -0.000 0.000 0.251 154 N C -0.498 175.051 175.510 0.066 0.000 1.040 154 N CA 1.209 54.340 53.050 0.135 0.000 0.712 154 N CB -0.481 38.119 38.487 0.188 0.000 0.912 154 N HN 0.920 nan 8.380 nan 0.000 0.545 155 D N -2.265 118.158 120.400 0.037 0.000 3.067 155 D HA -0.174 4.466 4.640 -0.000 0.000 0.216 155 D C -0.353 175.898 176.300 -0.081 0.000 1.162 155 D CA 1.407 55.402 54.000 -0.008 0.000 0.960 155 D CB -1.286 39.508 40.800 -0.009 0.000 1.129 155 D HN 0.445 nan 8.370 nan 0.000 0.408 156 S N -0.213 115.403 115.700 -0.141 0.000 2.525 156 S HA 0.522 4.992 4.470 -0.000 0.000 0.278 156 S C 0.662 174.961 174.600 -0.502 0.000 1.234 156 S CA -0.521 57.427 58.200 -0.419 0.000 1.058 156 S CB 1.381 64.146 63.200 -0.725 0.000 0.983 156 S HN 0.112 nan 8.310 nan 0.000 0.495 157 I N 4.187 124.507 120.570 -0.417 0.000 2.291 157 I HA 0.302 4.472 4.170 -0.000 0.000 0.290 157 I C -0.998 175.011 176.117 -0.179 0.000 1.050 157 I CA -0.178 61.006 61.300 -0.193 0.000 1.245 157 I CB 0.230 38.171 38.000 -0.099 0.000 1.405 157 I HN 0.444 nan 8.210 nan 0.000 0.478 158 F N 4.454 124.472 119.950 0.113 0.000 2.425 158 F HA 0.619 5.146 4.527 -0.000 0.000 0.331 158 F C 0.748 176.633 175.800 0.142 0.000 1.085 158 F CA -0.763 57.320 58.000 0.139 0.000 1.028 158 F CB 1.249 40.326 39.000 0.129 0.000 1.177 158 F HN 0.372 nan 8.300 nan 0.000 0.487 159 A N 1.484 124.517 122.820 0.355 0.000 2.409 159 A HA 0.545 4.865 4.320 -0.000 0.000 0.262 159 A C 1.138 178.871 177.584 0.249 0.000 1.113 159 A CA 0.090 52.274 52.037 0.245 0.000 0.790 159 A CB 0.198 19.333 19.000 0.225 0.000 1.046 159 A HN 1.047 nan 8.150 nan 0.000 0.496 160 A N 3.044 125.985 122.820 0.201 0.000 1.986 160 A HA -0.241 4.079 4.320 -0.000 0.000 0.220 160 A C 2.109 179.869 177.584 0.294 0.000 1.171 160 A CA 2.008 54.177 52.037 0.220 0.000 0.640 160 A CB -0.530 18.583 19.000 0.188 0.000 0.811 160 A HN 1.011 nan 8.150 nan 0.000 0.451 161 R N 0.011 120.710 120.500 0.332 0.000 2.152 161 R HA -0.118 4.222 4.340 -0.000 0.000 0.232 161 R C 0.603 177.034 176.300 0.218 0.000 1.117 161 R CA 1.853 58.195 56.100 0.403 0.000 0.981 161 R CB -0.599 29.946 30.300 0.408 0.000 0.870 161 R HN 0.614 nan 8.270 nan 0.000 0.451 162 D N -0.496 120.036 120.400 0.221 0.000 2.520 162 D HA 0.057 4.697 4.640 -0.000 0.000 0.223 162 D C -0.020 176.354 176.300 0.124 0.000 1.186 162 D CA -0.432 53.679 54.000 0.184 0.000 0.821 162 D CB 0.307 41.299 40.800 0.320 0.000 1.072 162 D HN 0.076 nan 8.370 nan 0.000 0.518 163 V N 0.674 120.669 119.914 0.134 0.000 2.521 163 V HA 0.493 4.613 4.120 -0.000 0.000 0.286 163 V C -0.294 175.817 176.094 0.029 0.000 1.034 163 V CA 0.794 63.127 62.300 0.056 0.000 1.045 163 V CB 0.970 32.817 31.823 0.040 0.000 0.974 163 V HN 0.298 nan 8.190 nan 0.000 0.480 164 T N 5.135 119.618 114.554 -0.118 0.000 2.853 164 T HA 0.307 4.657 4.350 -0.000 0.000 0.311 164 T C -0.736 173.561 174.700 -0.671 0.000 1.307 164 T CA -0.802 61.124 62.100 -0.290 0.000 1.019 164 T CB 1.540 70.295 68.868 -0.188 0.000 1.264 164 T HN 0.866 nan 8.240 nan 0.000 0.497 165 K N 1.753 121.655 120.400 -0.830 0.000 2.294 165 K HA 0.350 4.669 4.320 -0.000 0.000 0.288 165 K C 1.099 177.431 176.600 -0.448 0.000 1.072 165 K CA 0.283 56.044 56.287 -0.876 0.000 0.960 165 K CB -0.179 31.881 32.500 -0.732 0.000 1.043 165 K HN 0.706 nan 8.250 nan 0.000 0.455 166 G N 4.271 112.847 108.800 -0.373 0.000 2.762 166 G HA2 0.152 4.112 3.960 -0.000 0.000 0.209 166 G HA3 0.152 4.112 3.960 -0.000 0.000 0.209 166 G C 0.333 175.129 174.900 -0.173 0.000 1.134 166 G CA -0.049 44.920 45.100 -0.219 0.000 0.781 166 G HN 0.489 nan 8.290 nan 0.000 0.528 167 I N -0.168 120.289 120.570 -0.188 0.000 2.740 167 I HA 0.398 4.568 4.170 -0.000 0.000 0.303 167 I C 0.069 176.153 176.117 -0.056 0.000 1.044 167 I CA -0.939 60.290 61.300 -0.119 0.000 1.064 167 I CB 2.284 40.150 38.000 -0.224 0.000 1.249 167 I HN -0.260 nan 8.210 nan 0.000 0.433 168 N N 2.075 120.785 118.700 0.016 0.000 2.220 168 N HA 0.336 5.076 4.740 -0.000 0.000 0.195 168 N C 0.914 176.458 175.510 0.056 0.000 1.123 168 N CA 0.594 53.667 53.050 0.038 0.000 0.874 168 N CB 0.762 39.259 38.487 0.018 0.000 0.995 168 N HN 0.590 nan 8.380 nan 0.000 0.498 169 I N -0.952 119.590 120.570 -0.048 0.000 4.433 169 I HA 0.064 4.234 4.170 -0.000 0.000 0.322 169 I C 0.037 176.050 176.117 -0.173 0.000 1.284 169 I CA -0.150 61.060 61.300 -0.149 0.000 1.269 169 I CB 0.410 38.263 38.000 -0.244 0.000 1.219 169 I HN -0.013 nan 8.210 nan 0.000 0.436 170 H N 1.427 120.512 119.070 0.025 0.000 2.790 170 H HA 0.032 4.587 4.556 -0.000 0.000 0.358 170 H C 1.402 176.799 175.328 0.115 0.000 1.103 170 H CA 1.034 57.140 56.048 0.096 0.000 1.426 170 H CB 0.891 30.686 29.762 0.055 0.000 1.424 170 H HN 0.160 nan 8.280 nan 0.000 0.599 171 T N -0.666 114.082 114.554 0.323 0.000 3.025 171 T HA -0.170 4.180 4.350 -0.000 0.000 0.270 171 T C 0.950 175.840 174.700 0.317 0.000 1.126 171 T CA 1.102 63.350 62.100 0.247 0.000 1.105 171 T CB -0.299 68.676 68.868 0.177 0.000 0.884 171 T HN 0.775 nan 8.240 nan 0.000 0.522 172 H N -0.891 118.289 119.070 0.184 0.000 2.502 172 H HA 0.746 5.302 4.556 -0.000 0.000 0.268 172 H C 1.228 176.658 175.328 0.170 0.000 1.177 172 H CA -0.352 55.802 56.048 0.176 0.000 0.961 172 H CB -0.386 29.441 29.762 0.108 0.000 1.737 172 H HN 0.296 nan 8.280 nan 0.000 0.569 173 A N 0.740 123.548 122.820 -0.019 0.000 2.019 173 A HA -0.020 4.300 4.320 -0.000 0.000 0.219 173 A C 0.358 177.846 177.584 -0.160 0.000 1.164 173 A CA 0.361 52.344 52.037 -0.090 0.000 0.644 173 A CB -0.537 18.493 19.000 0.050 0.000 0.805 173 A HN 0.275 nan 8.150 nan 0.000 0.449 174 F N -0.540 119.352 119.950 -0.097 0.000 2.413 174 F HA 0.488 5.014 4.527 -0.001 0.000 0.359 174 F C 0.381 176.058 175.800 -0.205 0.000 1.122 174 F CA -0.029 57.817 58.000 -0.257 0.000 1.160 174 F CB 1.063 39.777 39.000 -0.476 0.000 1.146 174 F HN -0.049 nan 8.300 nan 0.000 0.514 175 V N 2.621 122.461 119.914 -0.123 0.000 3.181 175 V HA 0.843 4.963 4.120 -0.000 0.000 0.314 175 V C -0.890 175.192 176.094 -0.020 0.000 1.173 175 V CA -0.437 61.869 62.300 0.010 0.000 1.052 175 V CB 2.518 34.321 31.823 -0.034 0.000 1.123 175 V HN 0.656 nan 8.190 nan 0.000 0.454 176 S N 0.035 115.778 115.700 0.071 0.000 2.542 176 S HA 0.312 4.781 4.470 -0.000 0.000 0.276 176 S C -0.121 174.462 174.600 -0.027 0.000 1.148 176 S CA 0.085 58.328 58.200 0.071 0.000 0.886 176 S CB 1.929 65.272 63.200 0.237 0.000 1.109 176 S HN 0.855 nan 8.310 nan 0.000 0.458 177 Q N 1.907 121.572 119.800 -0.225 0.000 2.432 177 Q HA 0.145 4.485 4.340 -0.000 0.000 0.205 177 Q C 0.422 176.115 176.000 -0.512 0.000 0.945 177 Q CA 0.533 56.052 55.803 -0.473 0.000 0.924 177 Q CB -0.115 28.143 28.738 -0.800 0.000 1.016 177 Q HN 0.844 nan 8.270 nan 0.000 0.503 178 W N 1.188 122.548 121.300 0.099 0.000 3.127 178 W HA 0.457 5.116 4.660 -0.000 0.000 0.344 178 W C 0.674 177.260 176.519 0.111 0.000 1.151 178 W CA 0.017 57.421 57.345 0.098 0.000 1.765 178 W CB 0.864 30.381 29.460 0.096 0.000 1.085 178 W HN 0.342 nan 8.180 nan 0.000 0.596 179 G N 1.317 110.274 108.800 0.263 0.000 2.760 179 G HA2 0.055 4.014 3.960 -0.000 0.000 0.246 179 G HA3 0.055 4.014 3.960 -0.000 0.000 0.246 179 G C -0.275 174.791 174.900 0.276 0.000 1.359 179 G CA -0.808 44.427 45.100 0.226 0.000 0.861 179 G HN 0.450 nan 8.290 nan 0.000 0.541 180 A N -0.780 122.158 122.820 0.196 0.000 2.371 180 A HA 0.684 5.004 4.320 -0.000 0.000 0.257 180 A C 1.713 179.394 177.584 0.162 0.000 1.089 180 A CA 0.251 52.350 52.037 0.103 0.000 0.794 180 A CB 0.456 19.342 19.000 -0.190 0.000 1.029 180 A HN 1.277 nan 8.150 nan 0.000 0.488 181 L N 1.328 122.672 121.223 0.202 0.000 2.156 181 L HA 0.143 4.482 4.340 -0.000 0.000 0.208 181 L C 1.378 178.488 176.870 0.400 0.000 1.095 181 L CA 1.287 56.325 54.840 0.330 0.000 0.770 181 L CB -0.597 41.710 42.059 0.413 0.000 0.914 181 L HN 0.934 nan 8.230 nan 0.000 0.439 182 G N -1.098 107.836 108.800 0.223 0.000 2.341 182 G HA2 0.346 4.306 3.960 -0.000 0.000 0.299 182 G HA3 0.346 4.306 3.960 -0.000 0.000 0.299 182 G C -1.245 173.652 174.900 -0.006 0.000 1.274 182 G CA 0.072 45.327 45.100 0.258 0.000 0.853 182 G HN -0.046 nan 8.290 nan 0.000 0.493 183 T N -1.741 112.824 114.554 0.019 0.000 2.887 183 T HA 0.692 5.042 4.350 -0.000 0.000 0.288 183 T C -1.069 173.605 174.700 -0.043 0.000 1.021 183 T CA -0.815 61.255 62.100 -0.049 0.000 1.000 183 T CB 2.055 70.910 68.868 -0.021 0.000 1.034 183 T HN 1.098 nan 8.240 nan 0.000 0.467 184 L N 3.366 124.557 121.223 -0.053 0.000 2.316 184 L HA 0.752 5.092 4.340 -0.000 0.000 0.280 184 L C -0.981 175.917 176.870 0.047 0.000 1.006 184 L CA -0.995 53.833 54.840 -0.019 0.000 0.836 184 L CB 0.743 42.755 42.059 -0.078 0.000 1.221 184 L HN 0.794 nan 8.230 nan 0.000 0.418 185 V N 5.483 125.473 119.914 0.128 0.000 2.588 185 V HA 0.490 4.610 4.120 -0.000 0.000 0.304 185 V C -0.051 176.123 176.094 0.134 0.000 1.042 185 V CA -0.320 62.036 62.300 0.093 0.000 0.877 185 V CB 1.634 33.464 31.823 0.013 0.000 0.996 185 V HN 0.859 nan 8.190 nan 0.000 0.425 186 E N 4.655 124.918 120.200 0.104 0.000 2.246 186 E HA -0.178 4.171 4.350 -0.000 0.000 0.173 186 E C 1.126 177.805 176.600 0.131 0.000 1.532 186 E CA 1.549 58.017 56.400 0.113 0.000 0.672 186 E CB -1.164 28.586 29.700 0.083 0.000 1.078 186 E HN 1.943 nan 8.360 nan 0.000 0.338 187 G N 1.204 110.098 108.800 0.157 0.000 2.382 187 G HA2 -0.430 3.530 3.960 -0.000 0.000 0.259 187 G HA3 -0.430 3.530 3.960 -0.000 0.000 0.259 187 G C 0.298 175.197 174.900 -0.001 0.000 1.009 187 G CA 0.941 46.093 45.100 0.086 0.000 0.625 187 G HN 0.411 nan 8.290 nan 0.000 0.541 188 K N 1.964 122.368 120.400 0.006 0.000 2.183 188 K HA 0.448 4.768 4.320 -0.000 0.000 0.274 188 K C -2.588 173.913 176.600 -0.165 0.000 1.009 188 K CA -1.778 54.450 56.287 -0.099 0.000 0.888 188 K CB 2.162 34.568 32.500 -0.155 0.000 1.078 188 K HN 0.116 nan 8.250 nan 0.000 0.459 189 P HA 0.110 nan 4.420 nan 0.000 0.280 189 P C -1.382 175.481 177.300 -0.729 0.000 1.244 189 P CA -0.185 62.614 63.100 -0.503 0.000 0.784 189 P CB 0.374 31.711 31.700 -0.605 0.000 0.913 190 Y N 1.505 121.471 120.300 -0.556 0.000 2.326 190 Y HA 0.350 4.900 4.550 -0.000 0.000 0.331 190 Y C -0.151 175.444 175.900 -0.508 0.000 0.962 190 Y CA -0.240 57.600 58.100 -0.432 0.000 1.167 190 Y CB 1.018 39.396 38.460 -0.138 0.000 1.148 190 Y HN 0.374 nan 8.280 nan 0.000 0.463 191 W N 3.612 124.789 121.300 -0.205 0.000 2.376 191 W HA 0.510 5.170 4.660 -0.001 0.000 0.322 191 W C -0.291 175.845 176.519 -0.638 0.000 1.160 191 W CA -0.405 56.807 57.345 -0.222 0.000 1.218 191 W CB 0.667 30.049 29.460 -0.130 0.000 1.205 191 W HN 0.515 nan 8.180 nan 0.000 0.559 192 F N 0.050 120.176 119.950 0.292 0.000 2.557 192 F HA 0.283 4.810 4.527 -0.000 0.000 0.300 192 F C 1.031 176.922 175.800 0.152 0.000 0.867 192 F CA -0.230 57.879 58.000 0.181 0.000 1.085 192 F CB -0.018 39.060 39.000 0.129 0.000 0.907 192 F HN -0.030 nan 8.300 nan 0.000 0.700 193 R N 0.634 121.350 120.500 0.359 0.000 2.912 193 R HA 0.697 5.036 4.340 -0.000 0.000 0.262 193 R C -0.754 175.648 176.300 0.170 0.000 1.057 193 R CA -0.552 55.684 56.100 0.228 0.000 0.981 193 R CB 1.623 32.056 30.300 0.221 0.000 1.201 193 R HN 0.117 nan 8.270 nan 0.000 0.484 194 S N -1.447 114.313 115.700 0.101 0.000 2.541 194 S HA 0.364 4.834 4.470 -0.000 0.000 0.280 194 S C -0.340 174.295 174.600 0.059 0.000 1.112 194 S CA -0.714 57.515 58.200 0.049 0.000 0.925 194 S CB 2.002 65.195 63.200 -0.011 0.000 1.067 194 S HN 0.452 nan 8.310 nan 0.000 0.479 195 S N 0.616 116.359 115.700 0.072 0.000 2.573 195 S HA 0.266 4.736 4.470 -0.000 0.000 0.277 195 S C 0.409 175.035 174.600 0.043 0.000 1.346 195 S CA -0.443 57.804 58.200 0.079 0.000 1.034 195 S CB 0.417 63.697 63.200 0.133 0.000 0.879 195 S HN 0.802 nan 8.310 nan 0.000 0.528 196 V N 4.443 124.354 119.914 -0.005 0.000 3.271 196 V HA 0.259 4.379 4.120 -0.000 0.000 0.327 196 V C 0.317 176.372 176.094 -0.065 0.000 1.389 196 V CA 0.072 62.346 62.300 -0.044 0.000 1.156 196 V CB -0.300 31.480 31.823 -0.072 0.000 1.103 196 V HN 0.601 nan 8.190 nan 0.000 0.453 197 K N 0.731 121.116 120.400 -0.025 0.000 2.210 197 K HA 0.523 4.843 4.320 -0.000 0.000 0.236 197 K C -0.188 176.307 176.600 -0.176 0.000 1.016 197 K CA -0.732 55.513 56.287 -0.070 0.000 0.913 197 K CB 1.332 33.858 32.500 0.044 0.000 1.141 197 K HN 0.077 nan 8.250 nan 0.000 0.462 198 K N 1.569 121.770 120.400 -0.331 0.000 2.234 198 K HA 0.173 4.493 4.320 -0.000 0.000 0.282 198 K C -0.443 176.023 176.600 -0.222 0.000 1.039 198 K CA -0.108 55.904 56.287 -0.459 0.000 0.928 198 K CB 0.530 32.626 32.500 -0.672 0.000 1.039 198 K HN 0.673 nan 8.250 nan 0.000 0.470 199 H N -0.779 118.247 119.070 -0.072 0.000 2.933 199 H HA 0.286 4.842 4.556 -0.000 0.000 0.310 199 H C 0.697 175.943 175.328 -0.137 0.000 1.351 199 H CA -0.358 55.667 56.048 -0.038 0.000 1.137 199 H CB 0.150 29.901 29.762 -0.019 0.000 1.853 199 H HN 0.584 nan 8.280 nan 0.000 0.539 200 T N -1.046 113.539 114.554 0.051 0.000 2.480 200 T HA -0.450 3.900 4.350 -0.000 0.000 0.106 200 T C 1.299 175.744 174.700 -0.426 0.000 1.782 200 T CA 1.959 63.989 62.100 -0.117 0.000 0.802 200 T CB -1.612 67.283 68.868 0.045 0.000 0.843 200 T HN 0.790 nan 8.240 nan 0.000 0.407 201 N N 3.643 122.184 118.700 -0.265 0.000 2.453 201 N HA -0.044 4.695 4.740 -0.000 0.000 0.183 201 N C 0.693 176.026 175.510 -0.295 0.000 1.041 201 N CA 1.300 54.183 53.050 -0.279 0.000 0.900 201 N CB -0.623 37.820 38.487 -0.073 0.000 0.961 201 N HN 0.910 nan 8.380 nan 0.000 0.443 202 N N -0.452 118.063 118.700 -0.309 0.000 2.914 202 N HA 0.105 4.845 4.740 -0.000 0.000 0.304 202 N C -1.255 174.131 175.510 -0.207 0.000 1.727 202 N CA -0.234 52.684 53.050 -0.221 0.000 0.986 202 N CB 0.783 39.135 38.487 -0.226 0.000 1.297 202 N HN -0.254 nan 8.380 nan 0.000 0.490 203 S N 0.070 115.672 115.700 -0.163 0.000 2.720 203 S HA 0.196 4.666 4.470 -0.000 0.000 0.278 203 S C 0.730 175.341 174.600 0.019 0.000 1.172 203 S CA -0.543 57.636 58.200 -0.034 0.000 1.019 203 S CB 0.990 64.160 63.200 -0.050 0.000 1.049 203 S HN 0.318 nan 8.310 nan 0.000 0.483 204 E N 2.700 122.791 120.200 -0.182 0.000 2.086 204 E HA -0.189 4.161 4.350 -0.000 0.000 0.205 204 E C -0.159 176.222 176.600 -0.365 0.000 1.027 204 E CA 1.687 57.845 56.400 -0.403 0.000 0.830 204 E CB -0.221 28.991 29.700 -0.814 0.000 0.751 204 E HN 0.630 nan 8.360 nan 0.000 0.456 205 F N 0.550 120.511 119.950 0.018 0.000 2.490 205 F HA 0.220 4.747 4.527 -0.000 0.000 0.336 205 F C 0.526 176.343 175.800 0.027 0.000 1.178 205 F CA -0.036 57.936 58.000 -0.047 0.000 1.301 205 F CB 0.270 39.157 39.000 -0.188 0.000 1.175 205 F HN -0.128 nan 8.300 nan 0.000 0.593 206 N N 0.776 119.559 118.700 0.137 0.000 2.648 206 N HA 0.242 4.982 4.740 -0.000 0.000 0.272 206 N C 0.240 175.750 175.510 -0.001 0.000 1.118 206 N CA -0.485 52.578 53.050 0.021 0.000 0.973 206 N CB 0.834 39.239 38.487 -0.135 0.000 1.565 206 N HN 0.405 nan 8.380 nan 0.000 0.542 207 I N 1.239 121.803 120.570 -0.011 0.000 2.423 207 I HA -0.152 4.018 4.170 -0.000 0.000 0.254 207 I C 1.878 178.004 176.117 0.015 0.000 1.151 207 I CA 1.238 62.549 61.300 0.019 0.000 1.421 207 I CB -0.732 37.298 38.000 0.050 0.000 1.079 207 I HN 0.676 nan 8.210 nan 0.000 0.431 208 E N 1.645 121.840 120.200 -0.008 0.000 2.058 208 E HA -0.269 4.081 4.350 -0.000 0.000 0.194 208 E C 2.174 178.765 176.600 -0.015 0.000 0.997 208 E CA 1.716 58.106 56.400 -0.017 0.000 0.801 208 E CB -0.195 29.480 29.700 -0.041 0.000 0.746 208 E HN 0.711 nan 8.360 nan 0.000 0.450 209 K N 1.002 121.389 120.400 -0.022 0.000 2.288 209 K HA -0.067 4.253 4.320 -0.000 0.000 0.201 209 K C 0.632 177.241 176.600 0.015 0.000 1.048 209 K CA 0.564 56.845 56.287 -0.009 0.000 0.956 209 K CB -0.053 32.438 32.500 -0.015 0.000 0.746 209 K HN 0.076 nan 8.250 nan 0.000 0.461 210 I N 2.380 122.967 120.570 0.029 0.000 2.352 210 I HA 0.069 4.239 4.170 -0.000 0.000 0.290 210 I C 0.716 176.855 176.117 0.038 0.000 1.036 210 I CA -0.349 60.977 61.300 0.043 0.000 1.336 210 I CB 1.567 39.609 38.000 0.069 0.000 1.407 210 I HN 0.056 nan 8.210 nan 0.000 0.497 211 Q N 3.566 123.384 119.800 0.031 0.000 2.316 211 Q HA 0.228 4.568 4.340 -0.000 0.000 0.235 211 Q C 1.353 177.366 176.000 0.022 0.000 0.863 211 Q CA 0.200 56.018 55.803 0.024 0.000 0.939 211 Q CB 0.870 29.618 28.738 0.017 0.000 1.108 211 Q HN 0.884 nan 8.270 nan 0.000 0.522 212 G N 0.281 109.094 108.800 0.022 0.000 2.421 212 G HA2 -0.091 3.868 3.960 -0.000 0.000 0.238 212 G HA3 -0.091 3.868 3.960 -0.000 0.000 0.238 212 G C -0.072 174.836 174.900 0.013 0.000 1.544 212 G CA 0.701 45.810 45.100 0.014 0.000 1.044 212 G HN 0.287 nan 8.290 nan 0.000 0.537 213 D N -2.103 118.300 120.400 0.004 0.000 2.682 213 D HA 0.471 5.110 4.640 -0.000 0.000 0.291 213 D C -0.056 176.233 176.300 -0.018 0.000 1.585 213 D CA 0.616 54.614 54.000 -0.003 0.000 0.845 213 D CB 0.509 41.308 40.800 -0.003 0.000 1.323 213 D HN 0.650 nan 8.370 nan 0.000 0.438 214 A N -0.231 122.578 122.820 -0.018 0.000 2.597 214 A HA 0.662 4.982 4.320 -0.000 0.000 0.292 214 A C -1.726 175.843 177.584 -0.024 0.000 1.057 214 A CA -0.640 51.377 52.037 -0.033 0.000 0.674 214 A CB 0.712 19.695 19.000 -0.028 0.000 1.278 214 A HN 0.054 nan 8.150 nan 0.000 0.416 215 L N 1.022 122.222 121.223 -0.039 0.000 2.304 215 L HA 0.656 4.995 4.340 -0.000 0.000 0.268 215 L C -1.989 174.864 176.870 -0.028 0.000 1.010 215 L CA -2.256 52.569 54.840 -0.025 0.000 0.813 215 L CB 1.323 43.362 42.059 -0.033 0.000 1.315 215 L HN 0.558 nan 8.230 nan 0.000 0.445 216 P HA 0.048 nan 4.420 nan 0.000 0.266 216 P C -0.160 177.120 177.300 -0.033 0.000 1.195 216 P CA -0.205 62.885 63.100 -0.017 0.000 0.768 216 P CB 0.332 32.030 31.700 -0.004 0.000 0.838 217 G N 1.817 110.595 108.800 -0.037 0.000 2.248 217 G HA2 0.339 4.298 3.960 -0.000 0.000 0.260 217 G HA3 0.339 4.298 3.960 -0.000 0.000 0.260 217 G C -0.418 174.435 174.900 -0.078 0.000 1.214 217 G CA -0.135 44.927 45.100 -0.064 0.000 0.979 217 G HN 0.394 nan 8.290 nan 0.000 0.454 218 V N 4.153 124.000 119.914 -0.112 0.000 2.686 218 V HA 0.538 4.658 4.120 -0.000 0.000 0.306 218 V C -0.661 175.303 176.094 -0.217 0.000 1.065 218 V CA -0.850 61.376 62.300 -0.124 0.000 0.894 218 V CB 1.882 33.669 31.823 -0.059 0.000 1.004 218 V HN 0.741 nan 8.190 nan 0.000 0.424 219 Q N 3.320 122.933 119.800 -0.313 0.000 2.418 219 Q HA 0.606 4.946 4.340 -0.000 0.000 0.282 219 Q C -1.284 174.478 176.000 -0.396 0.000 1.044 219 Q CA -0.514 54.978 55.803 -0.518 0.000 0.813 219 Q CB 3.279 31.342 28.738 -1.124 0.000 1.428 219 Q HN 0.735 nan 8.270 nan 0.000 0.402 220 I N 1.059 121.469 120.570 -0.267 0.000 2.331 220 I HA 0.395 4.565 4.170 -0.000 0.000 0.292 220 I C -0.127 176.013 176.117 0.038 0.000 0.998 220 I CA -0.948 60.300 61.300 -0.086 0.000 1.267 220 I CB 1.446 39.419 38.000 -0.045 0.000 1.386 220 I HN 0.079 nan 8.210 nan 0.000 0.476 221 V N 6.942 126.869 119.914 0.023 0.000 2.370 221 V HA 0.200 4.320 4.120 -0.000 0.000 0.283 221 V C -0.596 175.499 176.094 0.002 0.000 1.023 221 V CA -0.662 61.625 62.300 -0.022 0.000 0.857 221 V CB 1.365 32.961 31.823 -0.377 0.000 0.985 221 V HN 0.461 nan 8.190 nan 0.000 0.443 222 Y N 3.886 124.137 120.300 -0.082 0.000 2.316 222 Y HA 0.616 5.166 4.550 -0.000 0.000 0.331 222 Y C 0.768 176.626 175.900 -0.070 0.000 1.083 222 Y CA -0.248 57.798 58.100 -0.090 0.000 1.206 222 Y CB 1.231 39.656 38.460 -0.058 0.000 1.195 222 Y HN 0.683 nan 8.280 nan 0.000 0.497 223 G N 3.706 112.097 108.800 -0.681 0.000 2.395 223 G HA2 0.506 4.465 3.960 -0.000 0.000 0.283 223 G HA3 0.506 4.465 3.960 -0.000 0.000 0.283 223 G C -1.082 173.501 174.900 -0.528 0.000 1.178 223 G CA 0.113 44.927 45.100 -0.477 0.000 0.837 223 G HN 0.920 nan 8.290 nan 0.000 0.518 224 S N 0.432 116.036 115.700 -0.159 0.000 2.661 224 S HA 0.549 5.018 4.470 -0.000 0.000 0.268 224 S C -1.049 173.578 174.600 0.046 0.000 1.162 224 S CA -0.732 57.441 58.200 -0.044 0.000 0.817 224 S CB 1.557 64.793 63.200 0.061 0.000 1.141 224 S HN 0.817 nan 8.310 nan 0.000 0.477 225 D N -0.038 120.401 120.400 0.066 0.000 2.411 225 D HA 0.276 4.915 4.640 -0.000 0.000 0.251 225 D C 0.138 176.518 176.300 0.134 0.000 1.201 225 D CA 0.033 54.100 54.000 0.112 0.000 0.996 225 D CB -0.322 40.527 40.800 0.082 0.000 1.101 225 D HN 0.950 nan 8.370 nan 0.000 0.504 226 N N -0.932 117.859 118.700 0.152 0.000 2.669 226 N HA -0.196 4.544 4.740 -0.000 0.000 0.266 226 N C -0.754 174.830 175.510 0.123 0.000 1.024 226 N CA 0.443 53.542 53.050 0.081 0.000 0.766 226 N CB -0.912 37.588 38.487 0.022 0.000 0.898 226 N HN 0.427 nan 8.380 nan 0.000 0.548 227 M N 0.736 120.497 119.600 0.268 0.000 2.494 227 M HA 0.490 4.969 4.480 -0.000 0.000 0.300 227 M C 0.350 176.803 176.300 0.255 0.000 1.189 227 M CA -0.185 55.273 55.300 0.264 0.000 0.982 227 M CB 1.245 34.026 32.600 0.302 0.000 1.534 227 M HN 0.184 nan 8.290 nan 0.000 0.488 228 M N 0.673 120.396 119.600 0.204 0.000 2.572 228 M HA 0.346 4.826 4.480 -0.000 0.000 0.299 228 M C -1.995 174.437 176.300 0.219 0.000 1.205 228 M CA -1.525 53.872 55.300 0.162 0.000 0.876 228 M CB 2.042 34.691 32.600 0.082 0.000 1.728 228 M HN 0.295 nan 8.290 nan 0.000 0.458 229 P HA 0.037 nan 4.420 nan 0.000 0.249 229 P C 0.080 177.503 177.300 0.204 0.000 1.229 229 P CA 0.470 63.711 63.100 0.236 0.000 0.788 229 P CB 0.092 31.839 31.700 0.078 0.000 1.072 230 D N 0.735 121.192 120.400 0.096 0.000 2.104 230 D HA -0.178 4.462 4.640 -0.000 0.000 0.194 230 D C 1.965 178.206 176.300 -0.097 0.000 0.994 230 D CA 1.788 55.789 54.000 0.001 0.000 0.830 230 D CB -0.563 40.225 40.800 -0.020 0.000 0.959 230 D HN 0.137 nan 8.370 nan 0.000 0.452 231 A N 0.466 123.165 122.820 -0.201 0.000 1.902 231 A HA -0.201 4.119 4.320 -0.000 0.000 0.217 231 A C 2.089 179.329 177.584 -0.572 0.000 1.181 231 A CA 1.170 52.868 52.037 -0.566 0.000 0.623 231 A CB -1.132 17.501 19.000 -0.613 0.000 0.818 231 A HN 0.225 nan 8.150 nan 0.000 0.443 232 Y N 0.081 120.292 120.300 -0.149 0.000 2.081 232 Y HA -0.305 4.245 4.550 -0.000 0.000 0.280 232 Y C 2.813 178.711 175.900 -0.003 0.000 1.163 232 Y CA 2.108 60.214 58.100 0.010 0.000 1.135 232 Y CB -0.691 37.775 38.460 0.011 0.000 0.970 232 Y HN 0.382 nan 8.280 nan 0.000 0.498 233 Q N -0.414 119.468 119.800 0.136 0.000 2.084 233 Q HA -0.199 4.141 4.340 -0.000 0.000 0.202 233 Q C 2.588 178.594 176.000 0.009 0.000 0.978 233 Q CA 1.339 57.181 55.803 0.065 0.000 0.844 233 Q CB -0.394 28.371 28.738 0.046 0.000 0.898 233 Q HN 0.552 nan 8.270 nan 0.000 0.426 234 A N 0.534 123.298 122.820 -0.094 0.000 1.858 234 A HA -0.174 4.146 4.320 -0.000 0.000 0.216 234 A C 1.746 179.318 177.584 -0.020 0.000 1.190 234 A CA 1.293 53.254 52.037 -0.127 0.000 0.617 234 A CB -0.753 18.083 19.000 -0.274 0.000 0.827 234 A HN 0.293 nan 8.150 nan 0.000 0.443 235 F N 0.355 120.309 119.950 0.006 0.000 2.134 235 F HA -0.076 4.450 4.527 -0.001 0.000 0.299 235 F C 2.839 178.650 175.800 0.018 0.000 1.097 235 F CA 0.388 58.388 58.000 0.000 0.000 1.264 235 F CB -1.238 37.750 39.000 -0.021 0.000 1.001 235 F HN 0.269 nan 8.300 nan 0.000 0.479 236 A N 0.344 123.295 122.820 0.217 0.000 1.865 236 A HA -0.263 4.056 4.320 -0.000 0.000 0.217 236 A C 2.302 179.945 177.584 0.099 0.000 1.191 236 A CA 2.010 54.131 52.037 0.139 0.000 0.623 236 A CB -0.946 18.121 19.000 0.112 0.000 0.826 236 A HN 0.371 nan 8.150 nan 0.000 0.444 237 K N -0.207 120.243 120.400 0.084 0.000 2.360 237 K HA -0.030 4.290 4.320 -0.000 0.000 0.201 237 K C 1.609 178.245 176.600 0.060 0.000 1.046 237 K CA 1.213 57.535 56.287 0.057 0.000 0.940 237 K CB -0.247 32.277 32.500 0.039 0.000 0.748 237 K HN 0.379 nan 8.250 nan 0.000 0.465 238 A N 0.325 123.197 122.820 0.087 0.000 2.169 238 A HA 0.263 4.582 4.320 -0.000 0.000 0.210 238 A C 1.114 178.738 177.584 0.066 0.000 1.168 238 A CA 0.594 52.681 52.037 0.083 0.000 0.813 238 A CB 0.089 19.165 19.000 0.126 0.000 0.861 238 A HN 0.478 nan 8.150 nan 0.000 0.481 239 G N -0.184 108.658 108.800 0.070 0.000 2.356 239 G HA2 0.037 3.997 3.960 -0.000 0.000 0.233 239 G HA3 0.037 3.997 3.960 -0.000 0.000 0.233 239 G C 0.085 175.007 174.900 0.037 0.000 1.105 239 G CA 0.148 45.277 45.100 0.049 0.000 0.861 239 G HN 1.704 nan 8.290 nan 0.000 0.493 240 V N -2.396 117.545 119.914 0.044 0.000 2.644 240 V HA 0.719 4.839 4.120 -0.000 0.000 0.295 240 V C 1.367 177.474 176.094 0.021 0.000 1.053 240 V CA -0.399 61.903 62.300 0.003 0.000 0.987 240 V CB 1.676 33.465 31.823 -0.056 0.000 1.006 240 V HN 0.122 nan 8.190 nan 0.000 0.472 241 K N 2.758 123.162 120.400 0.007 0.000 2.116 241 K HA 0.352 4.672 4.320 -0.000 0.000 0.203 241 K C 0.657 177.276 176.600 0.032 0.000 1.052 241 K CA 1.460 57.763 56.287 0.026 0.000 0.952 241 K CB 0.313 32.826 32.500 0.022 0.000 0.729 241 K HN 1.006 nan 8.250 nan 0.000 0.446 242 A N 0.983 123.808 122.820 0.008 0.000 2.587 242 A HA 0.622 4.942 4.320 -0.000 0.000 0.293 242 A C -1.144 176.421 177.584 -0.032 0.000 1.087 242 A CA -0.754 51.284 52.037 0.002 0.000 0.692 242 A CB 1.448 20.456 19.000 0.013 0.000 1.291 242 A HN 0.002 nan 8.150 nan 0.000 0.407 243 I N 2.025 122.581 120.570 -0.023 0.000 2.433 243 I HA 0.372 4.542 4.170 -0.000 0.000 0.292 243 I C -0.528 175.571 176.117 -0.029 0.000 1.001 243 I CA -0.437 60.849 61.300 -0.024 0.000 1.119 243 I CB 1.327 39.379 38.000 0.086 0.000 1.289 243 I HN 0.711 nan 8.210 nan 0.000 0.438 244 I N 4.451 124.997 120.570 -0.041 0.000 2.304 244 I HA 0.340 4.510 4.170 -0.000 0.000 0.291 244 I C -0.105 176.020 176.117 0.013 0.000 1.018 244 I CA 0.036 61.325 61.300 -0.017 0.000 1.260 244 I CB 0.736 38.730 38.000 -0.009 0.000 1.390 244 I HN 0.476 nan 8.210 nan 0.000 0.475 245 H N 6.414 125.448 119.070 -0.060 0.000 2.911 245 H HA 0.614 5.170 4.556 -0.000 0.000 0.273 245 H C 0.129 175.435 175.328 -0.038 0.000 1.157 245 H CA -0.382 55.646 56.048 -0.032 0.000 1.402 245 H CB 0.800 30.536 29.762 -0.044 0.000 1.463 245 H HN 0.840 nan 8.280 nan 0.000 0.475 246 A N 5.052 127.641 122.820 -0.384 0.000 3.048 246 A HA 0.297 4.616 4.320 -0.000 0.000 0.264 246 A C 1.187 178.405 177.584 -0.610 0.000 1.796 246 A CA 0.085 51.925 52.037 -0.327 0.000 1.445 246 A CB -1.109 17.835 19.000 -0.094 0.000 1.074 246 A HN 0.869 nan 8.150 nan 0.000 0.621 247 G N 0.649 109.045 108.800 -0.673 0.000 2.491 247 G HA2 0.344 4.304 3.960 -0.000 0.000 0.238 247 G HA3 0.344 4.304 3.960 -0.000 0.000 0.238 247 G C 0.422 175.153 174.900 -0.281 0.000 1.277 247 G CA 0.097 44.880 45.100 -0.528 0.000 0.851 247 G HN 0.433 nan 8.290 nan 0.000 0.573 248 T N 0.789 115.223 114.554 -0.200 0.000 2.855 248 T HA 0.421 4.771 4.350 -0.000 0.000 0.314 248 T C 1.649 176.307 174.700 -0.071 0.000 1.077 248 T CA 1.352 63.363 62.100 -0.147 0.000 1.095 248 T CB 0.116 68.919 68.868 -0.108 0.000 0.987 248 T HN 1.636 nan 8.240 nan 0.000 0.546 249 G N 3.073 111.840 108.800 -0.055 0.000 2.684 249 G HA2 -0.348 3.612 3.960 -0.000 0.000 0.332 249 G HA3 -0.348 3.612 3.960 -0.000 0.000 0.332 249 G C 0.686 175.574 174.900 -0.020 0.000 1.306 249 G CA 0.540 45.621 45.100 -0.030 0.000 1.002 249 G HN 0.766 nan 8.290 nan 0.000 0.545 250 N N 2.935 121.633 118.700 -0.002 0.000 2.623 250 N HA 0.295 5.035 4.740 -0.000 0.000 0.263 250 N C 1.459 177.000 175.510 0.051 0.000 1.218 250 N CA 1.446 54.506 53.050 0.016 0.000 0.949 250 N CB -0.786 37.704 38.487 0.006 0.000 1.270 250 N HN 1.766 nan 8.380 nan 0.000 0.507 251 G N -0.119 108.710 108.800 0.049 0.000 2.157 251 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.239 251 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.239 251 G C 0.024 175.029 174.900 0.175 0.000 0.982 251 G CA -0.057 45.102 45.100 0.098 0.000 0.650 251 G HN 0.365 nan 8.290 nan 0.000 0.527 252 S N 0.111 115.886 115.700 0.124 0.000 2.626 252 S HA 0.310 4.780 4.470 -0.000 0.000 0.303 252 S C 0.353 175.101 174.600 0.247 0.000 1.256 252 S CA 0.920 59.203 58.200 0.137 0.000 1.069 252 S CB 0.908 64.145 63.200 0.061 0.000 0.807 252 S HN 0.620 nan 8.310 nan 0.000 0.500 253 M N 3.733 123.400 119.600 0.112 0.000 2.294 253 M HA 0.571 5.051 4.480 -0.000 0.000 0.335 253 M C -0.177 176.060 176.300 -0.105 0.000 1.079 253 M CA -0.516 54.751 55.300 -0.054 0.000 0.982 253 M CB 1.148 33.640 32.600 -0.180 0.000 1.651 253 M HN 0.653 nan 8.290 nan 0.000 0.437 254 A N 3.788 126.467 122.820 -0.235 0.000 2.492 254 A HA 0.172 4.492 4.320 -0.000 0.000 0.254 254 A C 0.823 178.111 177.584 -0.492 0.000 1.091 254 A CA -0.333 51.407 52.037 -0.496 0.000 0.768 254 A CB -0.147 18.257 19.000 -0.994 0.000 1.028 254 A HN 1.009 nan 8.150 nan 0.000 0.498 255 N N 2.407 120.919 118.700 -0.314 0.000 2.348 255 N HA -0.282 4.457 4.740 -0.000 0.000 0.185 255 N C 0.975 176.431 175.510 -0.090 0.000 1.019 255 N CA 2.408 55.376 53.050 -0.136 0.000 0.880 255 N CB -0.874 37.599 38.487 -0.024 0.000 0.965 255 N HN 0.860 nan 8.380 nan 0.000 0.437 256 Y N -1.189 119.106 120.300 -0.008 0.000 2.457 256 Y HA 0.301 4.850 4.550 -0.000 0.000 0.292 256 Y C 2.094 177.965 175.900 -0.048 0.000 1.125 256 Y CA 0.123 58.212 58.100 -0.018 0.000 1.254 256 Y CB -0.392 38.064 38.460 -0.007 0.000 1.012 256 Y HN -0.024 nan 8.280 nan 0.000 0.555 257 L N -0.955 120.137 121.223 -0.218 0.000 2.408 257 L HA 0.035 4.375 4.340 -0.000 0.000 0.215 257 L C 2.242 178.971 176.870 -0.234 0.000 1.081 257 L CA -0.002 54.703 54.840 -0.226 0.000 0.840 257 L CB -0.119 41.738 42.059 -0.336 0.000 1.002 257 L HN 0.081 nan 8.230 nan 0.000 0.468 258 V N 1.279 121.087 119.914 -0.176 0.000 2.252 258 V HA -0.228 3.892 4.120 -0.000 0.000 0.249 258 V C -0.128 175.889 176.094 -0.128 0.000 1.056 258 V CA 2.358 64.591 62.300 -0.112 0.000 1.022 258 V CB -1.185 30.607 31.823 -0.052 0.000 0.641 258 V HN 0.271 nan 8.190 nan 0.000 0.445 259 P HA -0.229 nan 4.420 nan 0.000 0.214 259 P C 1.684 178.936 177.300 -0.079 0.000 1.172 259 P CA 1.911 64.969 63.100 -0.070 0.000 0.925 259 P CB 0.016 31.696 31.700 -0.034 0.000 0.793 260 E N -0.622 119.518 120.200 -0.100 0.000 2.023 260 E HA -0.155 4.195 4.350 -0.000 0.000 0.196 260 E C 1.903 178.401 176.600 -0.171 0.000 1.003 260 E CA 1.411 57.737 56.400 -0.123 0.000 0.809 260 E CB -1.278 28.329 29.700 -0.154 0.000 0.755 260 E HN -0.104 nan 8.360 nan 0.000 0.449 261 V N 1.000 120.734 119.914 -0.299 0.000 2.332 261 V HA -0.278 3.842 4.120 -0.000 0.000 0.248 261 V C 2.452 178.502 176.094 -0.074 0.000 1.055 261 V CA 2.203 64.296 62.300 -0.345 0.000 1.038 261 V CB -0.567 30.885 31.823 -0.618 0.000 0.651 261 V HN 0.225 nan 8.190 nan 0.000 0.450 262 R N 0.214 120.732 120.500 0.030 0.000 2.097 262 R HA -0.234 4.105 4.340 -0.000 0.000 0.236 262 R C 2.479 178.842 176.300 0.104 0.000 1.135 262 R CA 1.983 58.161 56.100 0.131 0.000 0.934 262 R CB -0.421 29.833 30.300 -0.077 0.000 0.846 262 R HN 0.382 nan 8.270 nan 0.000 0.431 263 K N 0.436 120.849 120.400 0.022 0.000 2.044 263 K HA -0.161 4.159 4.320 -0.000 0.000 0.210 263 K C 1.870 178.489 176.600 0.032 0.000 1.049 263 K CA 1.038 57.335 56.287 0.015 0.000 0.927 263 K CB -0.359 32.139 32.500 -0.004 0.000 0.713 263 K HN -0.013 nan 8.250 nan 0.000 0.443 264 L N 0.269 121.512 121.223 0.032 0.000 2.349 264 L HA -0.186 4.154 4.340 -0.000 0.000 0.220 264 L C 2.017 178.953 176.870 0.109 0.000 1.130 264 L CA 1.831 56.704 54.840 0.055 0.000 0.791 264 L CB -0.588 41.494 42.059 0.038 0.000 0.918 264 L HN 0.372 nan 8.230 nan 0.000 0.444 265 H N -2.224 116.872 119.070 0.043 0.000 2.406 265 H HA 0.034 4.589 4.556 -0.000 0.000 0.304 265 H C 1.810 177.193 175.328 0.092 0.000 1.042 265 H CA 1.058 57.157 56.048 0.086 0.000 1.360 265 H CB 0.050 29.918 29.762 0.177 0.000 1.448 265 H HN 0.139 nan 8.280 nan 0.000 0.553 266 D N 0.615 120.908 120.400 -0.178 0.000 2.097 266 D HA -0.129 4.511 4.640 -0.000 0.000 0.195 266 D C 1.851 178.081 176.300 -0.115 0.000 0.989 266 D CA 1.490 55.364 54.000 -0.209 0.000 0.827 266 D CB 0.083 40.840 40.800 -0.071 0.000 0.966 266 D HN 0.604 nan 8.370 nan 0.000 0.456 267 E N -0.108 120.062 120.200 -0.050 0.000 2.038 267 E HA -0.005 4.345 4.350 -0.000 0.000 0.190 267 E C 1.682 178.276 176.600 -0.011 0.000 0.967 267 E CA 0.428 56.814 56.400 -0.023 0.000 0.816 267 E CB 0.128 29.825 29.700 -0.005 0.000 0.784 267 E HN 0.115 nan 8.360 nan 0.000 0.456 268 Q N -0.258 119.547 119.800 0.008 0.000 2.320 268 Q HA 0.093 4.432 4.340 -0.000 0.000 0.201 268 Q C 0.669 176.689 176.000 0.034 0.000 0.910 268 Q CA 0.512 56.330 55.803 0.025 0.000 0.946 268 Q CB 1.159 29.921 28.738 0.039 0.000 1.062 268 Q HN 0.489 nan 8.270 nan 0.000 0.503 269 G N 1.262 110.073 108.800 0.019 0.000 2.233 269 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.270 269 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.270 269 G C 0.242 175.213 174.900 0.118 0.000 1.011 269 G CA -0.023 45.100 45.100 0.039 0.000 0.762 269 G HN 0.283 nan 8.290 nan 0.000 0.511 270 L N -0.073 121.234 121.223 0.141 0.000 2.485 270 L HA 0.156 4.496 4.340 -0.000 0.000 0.275 270 L C 0.920 177.905 176.870 0.192 0.000 1.207 270 L CA 0.738 55.663 54.840 0.142 0.000 0.855 270 L CB 0.548 42.677 42.059 0.116 0.000 1.114 270 L HN 0.307 nan 8.230 nan 0.000 0.485 271 Q N 2.979 122.840 119.800 0.101 0.000 2.230 271 Q HA 0.455 4.795 4.340 -0.000 0.000 0.248 271 Q C -0.603 175.338 176.000 -0.099 0.000 0.915 271 Q CA -0.552 55.278 55.803 0.045 0.000 0.900 271 Q CB 2.684 31.455 28.738 0.055 0.000 1.229 271 Q HN 0.331 nan 8.270 nan 0.000 0.439 272 I N 2.533 122.950 120.570 -0.255 0.000 2.448 272 I HA 0.243 4.413 4.170 -0.000 0.000 0.281 272 I C -0.486 175.448 176.117 -0.306 0.000 1.027 272 I CA -0.664 60.381 61.300 -0.426 0.000 1.111 272 I CB 1.498 38.856 38.000 -1.070 0.000 1.236 272 I HN 0.189 nan 8.210 nan 0.000 0.452 273 V N 7.288 127.080 119.914 -0.203 0.000 2.350 273 V HA 0.390 4.509 4.120 -0.000 0.000 0.276 273 V C 0.686 176.708 176.094 -0.120 0.000 1.028 273 V CA -0.756 61.424 62.300 -0.199 0.000 0.860 273 V CB 1.349 33.037 31.823 -0.224 0.000 0.990 273 V HN 0.550 nan 8.190 nan 0.000 0.453 274 R N 3.093 123.547 120.500 -0.076 0.000 2.296 274 R HA 0.448 4.788 4.340 -0.000 0.000 0.327 274 R C 0.216 176.529 176.300 0.021 0.000 1.137 274 R CA 0.094 56.221 56.100 0.046 0.000 1.020 274 R CB 1.037 31.410 30.300 0.121 0.000 1.110 274 R HN 0.764 nan 8.270 nan 0.000 0.499 275 S N 1.245 116.947 115.700 0.003 0.000 2.795 275 S HA 0.664 5.134 4.470 -0.000 0.000 0.308 275 S C -0.369 174.212 174.600 -0.031 0.000 1.098 275 S CA -0.545 57.654 58.200 -0.001 0.000 0.934 275 S CB 1.250 64.446 63.200 -0.006 0.000 1.300 275 S HN 0.511 nan 8.310 nan 0.000 0.566 276 S N -0.097 115.589 115.700 -0.024 0.000 2.732 276 S HA 0.497 4.967 4.470 -0.000 0.000 0.293 276 S C 0.156 174.726 174.600 -0.049 0.000 1.159 276 S CA -0.920 57.242 58.200 -0.063 0.000 0.847 276 S CB 1.380 64.554 63.200 -0.044 0.000 1.169 276 S HN 0.905 nan 8.310 nan 0.000 0.501 277 R N -0.693 119.762 120.500 -0.075 0.000 2.312 277 R HA 0.342 4.682 4.340 -0.000 0.000 0.205 277 R C -0.623 175.685 176.300 0.014 0.000 0.904 277 R CA -0.033 56.065 56.100 -0.003 0.000 1.052 277 R CB -0.324 29.892 30.300 -0.140 0.000 1.014 277 R HN 0.365 nan 8.270 nan 0.000 0.503 278 V N 2.215 122.118 119.914 -0.018 0.000 2.389 278 V HA 0.257 4.377 4.120 -0.000 0.000 0.264 278 V C 1.298 177.380 176.094 -0.020 0.000 1.049 278 V CA 0.114 62.402 62.300 -0.020 0.000 0.932 278 V CB 0.931 32.736 31.823 -0.030 0.000 1.011 278 V HN 0.431 nan 8.190 nan 0.000 0.475 279 A N 4.463 127.265 122.820 -0.030 0.000 1.969 279 A HA -0.030 4.290 4.320 -0.000 0.000 0.218 279 A C 1.036 178.587 177.584 -0.055 0.000 1.169 279 A CA 0.939 52.951 52.037 -0.043 0.000 0.635 279 A CB -0.040 18.924 19.000 -0.061 0.000 0.810 279 A HN 0.805 nan 8.150 nan 0.000 0.445 280 Q N -2.074 117.683 119.800 -0.070 0.000 2.297 280 Q HA 0.524 4.864 4.340 -0.000 0.000 0.268 280 Q C 0.251 176.214 176.000 -0.061 0.000 1.045 280 Q CA -0.278 55.463 55.803 -0.103 0.000 0.861 280 Q CB 1.851 30.492 28.738 -0.162 0.000 1.344 280 Q HN 0.748 nan 8.270 nan 0.000 0.452 281 G N 0.638 109.420 108.800 -0.030 0.000 2.698 281 G HA2 -0.145 3.815 3.960 -0.000 0.000 0.225 281 G HA3 -0.145 3.815 3.960 -0.000 0.000 0.225 281 G C -1.083 173.919 174.900 0.169 0.000 1.345 281 G CA -0.317 44.781 45.100 -0.003 0.000 0.871 281 G HN 0.691 nan 8.290 nan 0.000 0.540 282 F N -3.191 116.807 119.950 0.080 0.000 2.662 282 F HA 0.732 5.258 4.527 -0.000 0.000 0.312 282 F C -0.164 175.708 175.800 0.121 0.000 1.113 282 F CA -1.597 56.449 58.000 0.077 0.000 0.951 282 F CB 1.304 40.290 39.000 -0.024 0.000 1.344 282 F HN 0.548 nan 8.300 nan 0.000 0.462 283 V N 3.802 123.907 119.914 0.319 0.000 2.389 283 V HA 0.172 4.292 4.120 -0.000 0.000 0.264 283 V C 0.176 176.502 176.094 0.387 0.000 1.049 283 V CA -0.495 61.949 62.300 0.240 0.000 0.932 283 V CB 0.729 32.659 31.823 0.179 0.000 1.011 283 V HN 0.546 nan 8.190 nan 0.000 0.475 284 L N 5.691 127.085 121.223 0.285 0.000 2.410 284 L HA 0.301 4.641 4.340 -0.000 0.000 0.273 284 L C 0.906 177.939 176.870 0.272 0.000 1.152 284 L CA 0.389 55.421 54.840 0.319 0.000 0.855 284 L CB 0.751 42.912 42.059 0.171 0.000 1.129 284 L HN 0.723 nan 8.230 nan 0.000 0.463 285 R N 4.618 125.323 120.500 0.341 0.000 2.694 285 R HA 0.011 4.351 4.340 -0.000 0.000 0.268 285 R C 0.684 177.092 176.300 0.179 0.000 1.061 285 R CA -0.010 56.248 56.100 0.263 0.000 1.133 285 R CB 0.439 30.953 30.300 0.356 0.000 1.020 285 R HN 0.746 nan 8.270 nan 0.000 0.475 286 N N 0.037 118.806 118.700 0.116 0.000 2.929 286 N HA -0.308 4.432 4.740 -0.000 0.000 0.234 286 N C 0.727 176.260 175.510 0.039 0.000 0.908 286 N CA 1.407 54.487 53.050 0.050 0.000 0.993 286 N CB -1.179 37.328 38.487 0.034 0.000 1.075 286 N HN 0.690 nan 8.380 nan 0.000 0.603 287 A N 0.860 123.721 122.820 0.069 0.000 1.827 287 A HA -0.135 4.184 4.320 -0.000 0.000 0.215 287 A C 1.924 179.532 177.584 0.040 0.000 1.212 287 A CA 2.174 54.244 52.037 0.054 0.000 0.624 287 A CB -0.519 18.525 19.000 0.073 0.000 0.853 287 A HN 0.341 nan 8.150 nan 0.000 0.450 288 E N -1.346 118.890 120.200 0.059 0.000 2.474 288 E HA 0.114 4.464 4.350 -0.000 0.000 0.195 288 E C -0.467 176.181 176.600 0.080 0.000 1.039 288 E CA 0.091 56.527 56.400 0.060 0.000 0.881 288 E CB 0.288 30.027 29.700 0.065 0.000 0.970 288 E HN 0.446 nan 8.360 nan 0.000 0.486 289 Q N -0.007 119.844 119.800 0.085 0.000 2.386 289 Q HA 0.243 4.582 4.340 -0.000 0.000 0.274 289 Q C -2.685 173.285 176.000 -0.051 0.000 1.011 289 Q CA -1.894 53.962 55.803 0.088 0.000 0.867 289 Q CB 1.960 30.872 28.738 0.289 0.000 1.409 289 Q HN -0.021 nan 8.270 nan 0.000 0.395 290 P HA 0.111 nan 4.420 nan 0.000 0.256 290 P C -0.170 176.858 177.300 -0.454 0.000 1.689 290 P CA -0.035 62.839 63.100 -0.378 0.000 1.124 290 P CB 0.421 31.792 31.700 -0.549 0.000 1.766 291 D N 1.777 122.064 120.400 -0.188 0.000 2.158 291 D HA -0.191 4.449 4.640 -0.000 0.000 0.197 291 D C 0.995 177.205 176.300 -0.150 0.000 0.995 291 D CA 1.427 55.367 54.000 -0.100 0.000 0.846 291 D CB -0.043 40.794 40.800 0.061 0.000 0.941 291 D HN 0.330 nan 8.370 nan 0.000 0.456 292 D N 0.741 121.062 120.400 -0.133 0.000 2.097 292 D HA -0.128 4.512 4.640 -0.000 0.000 0.195 292 D C 1.999 178.212 176.300 -0.145 0.000 0.989 292 D CA 0.859 54.804 54.000 -0.092 0.000 0.827 292 D CB -0.176 40.589 40.800 -0.058 0.000 0.966 292 D HN 0.220 nan 8.370 nan 0.000 0.456 293 K N -0.433 119.802 120.400 -0.275 0.000 2.009 293 K HA -0.174 4.146 4.320 -0.000 0.000 0.210 293 K C 1.835 178.288 176.600 -0.245 0.000 1.049 293 K CA 1.205 57.299 56.287 -0.321 0.000 0.929 293 K CB -0.113 32.069 32.500 -0.531 0.000 0.714 293 K HN 0.115 nan 8.250 nan 0.000 0.440 294 Y N -0.495 119.558 120.300 -0.412 0.000 2.523 294 Y HA 0.234 4.784 4.550 -0.000 0.000 0.279 294 Y C 1.372 177.021 175.900 -0.417 0.000 1.139 294 Y CA 0.321 58.038 58.100 -0.638 0.000 1.296 294 Y CB 0.117 37.575 38.460 -1.670 0.000 1.045 294 Y HN 0.389 nan 8.280 nan 0.000 0.538 295 G N -1.352 107.412 108.800 -0.060 0.000 2.182 295 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.248 295 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.248 295 G C -0.179 174.805 174.900 0.141 0.000 1.042 295 G CA -0.096 45.084 45.100 0.132 0.000 0.775 295 G HN 0.139 nan 8.290 nan 0.000 0.501 296 W N -0.792 120.455 121.300 -0.089 0.000 2.353 296 W HA 0.824 5.484 4.660 0.000 0.000 0.377 296 W C 0.663 177.108 176.519 -0.123 0.000 1.375 296 W CA -1.839 55.419 57.345 -0.145 0.000 1.503 296 W CB 0.363 29.773 29.460 -0.083 0.000 1.345 296 W HN 0.058 nan 8.180 nan 0.000 0.683 297 I N 1.241 121.859 120.570 0.080 0.000 2.509 297 I HA 0.417 4.587 4.170 -0.000 0.000 0.293 297 I C -0.218 175.802 176.117 -0.162 0.000 1.020 297 I CA -1.178 60.052 61.300 -0.117 0.000 1.088 297 I CB 1.700 39.549 38.000 -0.253 0.000 1.267 297 I HN 0.346 nan 8.210 nan 0.000 0.430 298 A N 4.612 127.335 122.820 -0.162 0.000 2.316 298 A HA 0.598 4.918 4.320 -0.000 0.000 0.311 298 A C 0.844 178.324 177.584 -0.174 0.000 1.339 298 A CA -0.350 51.657 52.037 -0.049 0.000 0.960 298 A CB 0.405 19.496 19.000 0.151 0.000 1.152 298 A HN 0.894 nan 8.150 nan 0.000 0.547 299 A N 2.616 125.306 122.820 -0.218 0.000 2.236 299 A HA 0.303 4.623 4.320 -0.000 0.000 0.214 299 A C 1.140 178.893 177.584 0.282 0.000 1.287 299 A CA 1.117 53.029 52.037 -0.208 0.000 0.909 299 A CB -1.078 17.818 19.000 -0.174 0.000 0.839 299 A HN 1.347 nan 8.150 nan 0.000 0.486 300 H N 0.744 119.953 119.070 0.231 0.000 1.452 300 H HA -0.277 4.279 4.556 -0.000 0.000 0.090 300 H C 0.744 176.308 175.328 0.393 0.000 0.942 300 H CA 2.429 58.706 56.048 0.382 0.000 1.901 300 H CB -0.729 29.269 29.762 0.395 0.000 2.257 300 H HN 0.599 nan 8.280 nan 0.000 0.961 301 D N 1.389 121.861 120.400 0.121 0.000 2.538 301 D HA 0.105 4.745 4.640 -0.000 0.000 0.231 301 D C -0.293 176.099 176.300 0.152 0.000 1.229 301 D CA -0.196 53.889 54.000 0.143 0.000 0.828 301 D CB 0.045 40.919 40.800 0.124 0.000 1.035 301 D HN 0.065 nan 8.370 nan 0.000 0.495 302 L N 2.913 124.236 121.223 0.167 0.000 2.290 302 L HA 0.209 4.549 4.340 -0.000 0.000 0.284 302 L C 0.603 177.495 176.870 0.037 0.000 1.078 302 L CA -0.456 54.425 54.840 0.068 0.000 0.815 302 L CB 0.498 42.637 42.059 0.133 0.000 1.162 302 L HN 0.167 nan 8.230 nan 0.000 0.435 303 N N 4.856 123.540 118.700 -0.026 0.000 2.399 303 N HA 0.196 4.935 4.740 -0.000 0.000 0.250 303 N C -2.152 173.350 175.510 -0.015 0.000 1.272 303 N CA -1.375 51.663 53.050 -0.019 0.000 0.928 303 N CB -0.174 38.288 38.487 -0.043 0.000 1.158 303 N HN 0.217 nan 8.380 nan 0.000 0.463 304 P HA -0.237 nan 4.420 nan 0.000 0.216 304 P C 1.061 178.359 177.300 -0.003 0.000 1.167 304 P CA 2.072 65.174 63.100 0.004 0.000 0.914 304 P CB 0.038 31.745 31.700 0.012 0.000 0.793 305 Q N 0.095 119.882 119.800 -0.021 0.000 2.062 305 Q HA -0.218 4.121 4.340 -0.000 0.000 0.209 305 Q C 2.071 178.063 176.000 -0.012 0.000 0.996 305 Q CA 1.997 57.787 55.803 -0.022 0.000 0.859 305 Q CB -1.017 27.703 28.738 -0.030 0.000 0.920 305 Q HN 0.290 nan 8.270 nan 0.000 0.415 306 K N 0.058 120.414 120.400 -0.073 0.000 2.057 306 K HA -0.040 4.280 4.320 -0.000 0.000 0.207 306 K C 2.164 178.743 176.600 -0.035 0.000 1.049 306 K CA 1.076 57.251 56.287 -0.187 0.000 0.931 306 K CB -0.315 31.807 32.500 -0.631 0.000 0.714 306 K HN 0.260 nan 8.250 nan 0.000 0.440 307 A N 1.605 124.457 122.820 0.053 0.000 1.908 307 A HA -0.230 4.090 4.320 -0.000 0.000 0.218 307 A C 2.089 179.812 177.584 0.231 0.000 1.181 307 A CA 1.599 53.799 52.037 0.272 0.000 0.627 307 A CB -0.556 18.595 19.000 0.252 0.000 0.818 307 A HN 0.241 nan 8.150 nan 0.000 0.445 308 R N -0.540 120.030 120.500 0.116 0.000 2.112 308 R HA -0.199 4.141 4.340 -0.000 0.000 0.242 308 R C 2.030 178.371 176.300 0.068 0.000 1.137 308 R CA 2.168 58.303 56.100 0.058 0.000 0.944 308 R CB -0.509 29.788 30.300 -0.004 0.000 0.857 308 R HN 0.527 nan 8.270 nan 0.000 0.435 309 L N 0.338 121.630 121.223 0.115 0.000 2.093 309 L HA -0.180 4.160 4.340 -0.000 0.000 0.208 309 L C 2.427 179.341 176.870 0.073 0.000 1.085 309 L CA 0.476 55.398 54.840 0.137 0.000 0.755 309 L CB -0.358 41.859 42.059 0.263 0.000 0.904 309 L HN 0.265 nan 8.230 nan 0.000 0.435 310 L N -0.732 120.561 121.223 0.117 0.000 2.027 310 L HA -0.206 4.134 4.340 -0.000 0.000 0.206 310 L C 2.455 179.179 176.870 -0.242 0.000 1.074 310 L CA 1.775 56.507 54.840 -0.179 0.000 0.745 310 L CB -0.429 41.485 42.059 -0.242 0.000 0.898 310 L HN 0.208 nan 8.230 nan 0.000 0.433 311 M N -0.472 119.120 119.600 -0.014 0.000 2.080 311 M HA -0.139 4.340 4.480 -0.000 0.000 0.260 311 M C 2.216 178.505 176.300 -0.019 0.000 1.068 311 M CA 2.132 57.480 55.300 0.079 0.000 1.109 311 M CB -0.667 32.059 32.600 0.209 0.000 1.342 311 M HN 0.299 nan 8.290 nan 0.000 0.405 312 A N -0.152 122.646 122.820 -0.037 0.000 1.883 312 A HA -0.176 4.144 4.320 -0.000 0.000 0.217 312 A C 2.199 179.721 177.584 -0.103 0.000 1.186 312 A CA 2.031 54.036 52.037 -0.053 0.000 0.624 312 A CB -1.220 17.751 19.000 -0.048 0.000 0.822 312 A HN 0.580 nan 8.150 nan 0.000 0.444 313 L N -1.018 120.067 121.223 -0.230 0.000 2.093 313 L HA -0.152 4.188 4.340 -0.000 0.000 0.208 313 L C 3.104 179.707 176.870 -0.445 0.000 1.085 313 L CA 0.849 55.398 54.840 -0.486 0.000 0.755 313 L CB -0.510 40.981 42.059 -0.946 0.000 0.904 313 L HN 0.457 nan 8.230 nan 0.000 0.435 314 A N 0.274 122.915 122.820 -0.297 0.000 1.865 314 A HA -0.183 4.137 4.320 -0.000 0.000 0.217 314 A C 1.999 179.628 177.584 0.073 0.000 1.191 314 A CA 1.421 53.459 52.037 0.003 0.000 0.623 314 A CB -0.854 18.160 19.000 0.025 0.000 0.826 314 A HN 0.385 nan 8.150 nan 0.000 0.444 315 L N 0.854 122.097 121.223 0.033 0.000 2.737 315 L HA -0.038 4.302 4.340 -0.000 0.000 0.246 315 L C 2.156 179.052 176.870 0.043 0.000 1.153 315 L CA 0.976 55.845 54.840 0.048 0.000 0.920 315 L CB -0.612 41.470 42.059 0.039 0.000 1.090 315 L HN 0.700 nan 8.230 nan 0.000 0.430 316 T N -5.071 109.513 114.554 0.050 0.000 3.037 316 T HA 0.055 4.405 4.350 -0.000 0.000 0.251 316 T C 1.627 176.380 174.700 0.087 0.000 1.079 316 T CA 0.032 62.168 62.100 0.059 0.000 1.067 316 T CB 0.268 69.168 68.868 0.053 0.000 0.948 316 T HN 0.254 nan 8.240 nan 0.000 0.496 317 K N 0.910 121.383 120.400 0.122 0.000 2.387 317 K HA 0.228 4.548 4.320 -0.000 0.000 0.197 317 K C 0.457 177.106 176.600 0.082 0.000 1.127 317 K CA 0.685 57.037 56.287 0.109 0.000 0.950 317 K CB 1.089 33.670 32.500 0.135 0.000 1.017 317 K HN 0.530 nan 8.250 nan 0.000 0.519 318 T N -2.168 112.439 114.554 0.088 0.000 2.816 318 T HA 0.310 4.660 4.350 -0.000 0.000 0.299 318 T C -0.281 174.466 174.700 0.079 0.000 1.230 318 T CA -0.816 61.330 62.100 0.076 0.000 1.007 318 T CB 1.842 70.756 68.868 0.076 0.000 1.289 318 T HN -0.071 nan 8.240 nan 0.000 0.508 319 N N -0.906 117.839 118.700 0.075 0.000 2.143 319 N HA 0.138 4.878 4.740 -0.000 0.000 0.222 319 N C -0.769 174.796 175.510 0.092 0.000 1.264 319 N CA -0.178 52.921 53.050 0.081 0.000 0.897 319 N CB 0.579 39.108 38.487 0.070 0.000 1.092 319 N HN 0.682 nan 8.380 nan 0.000 0.516 320 D N 0.900 121.350 120.400 0.083 0.000 2.359 320 D HA 0.140 4.780 4.640 -0.000 0.000 0.250 320 D C 1.117 177.469 176.300 0.087 0.000 1.264 320 D CA -0.084 53.965 54.000 0.081 0.000 0.911 320 D CB 0.983 41.822 40.800 0.066 0.000 1.056 320 D HN 0.295 nan 8.370 nan 0.000 0.499 321 A N 5.437 128.313 122.820 0.094 0.000 1.986 321 A HA -0.221 4.099 4.320 -0.000 0.000 0.220 321 A C 2.031 179.644 177.584 0.048 0.000 1.171 321 A CA 1.243 53.330 52.037 0.084 0.000 0.640 321 A CB -0.138 18.923 19.000 0.102 0.000 0.811 321 A HN 0.431 nan 8.150 nan 0.000 0.451 322 K N -0.722 119.705 120.400 0.045 0.000 2.137 322 K HA -0.011 4.309 4.320 -0.000 0.000 0.202 322 K C 1.853 178.470 176.600 0.028 0.000 1.052 322 K CA 1.318 57.618 56.287 0.023 0.000 0.961 322 K CB -0.329 32.198 32.500 0.046 0.000 0.741 322 K HN 0.484 nan 8.250 nan 0.000 0.452 323 E N 0.963 121.196 120.200 0.054 0.000 2.150 323 E HA 0.011 4.360 4.350 -0.000 0.000 0.193 323 E C 1.823 178.473 176.600 0.083 0.000 0.985 323 E CA 0.649 57.088 56.400 0.065 0.000 0.814 323 E CB -0.045 29.692 29.700 0.062 0.000 0.752 323 E HN 0.231 nan 8.360 nan 0.000 0.466 324 I N -0.076 120.555 120.570 0.101 0.000 2.333 324 I HA -0.195 3.974 4.170 -0.000 0.000 0.246 324 I C 2.291 178.548 176.117 0.233 0.000 1.106 324 I CA 0.773 62.176 61.300 0.172 0.000 1.411 324 I CB -0.314 37.821 38.000 0.225 0.000 1.082 324 I HN 0.136 nan 8.210 nan 0.000 0.420 325 Q N 1.910 121.747 119.800 0.062 0.000 2.152 325 Q HA -0.229 4.110 4.340 -0.000 0.000 0.206 325 Q C 1.697 177.479 176.000 -0.362 0.000 0.985 325 Q CA 1.941 57.609 55.803 -0.225 0.000 0.863 325 Q CB -0.509 27.991 28.738 -0.398 0.000 0.904 325 Q HN 0.494 nan 8.270 nan 0.000 0.422 326 N N -1.038 117.595 118.700 -0.112 0.000 2.223 326 N HA -0.123 4.617 4.740 -0.000 0.000 0.185 326 N C 1.597 177.198 175.510 0.152 0.000 1.016 326 N CA 1.538 54.623 53.050 0.058 0.000 0.863 326 N CB -0.113 38.449 38.487 0.125 0.000 0.983 326 N HN 0.433 nan 8.380 nan 0.000 0.429 327 M N -0.656 119.050 119.600 0.176 0.000 2.349 327 M HA 0.007 4.487 4.480 -0.000 0.000 0.266 327 M C 1.200 177.679 176.300 0.297 0.000 1.076 327 M CA 1.146 56.628 55.300 0.303 0.000 1.126 327 M CB -0.319 32.405 32.600 0.207 0.000 1.392 327 M HN -0.017 nan 8.290 nan 0.000 0.440 328 F N -0.448 119.585 119.950 0.138 0.000 2.365 328 F HA -0.118 4.408 4.527 -0.001 0.000 0.300 328 F C 1.729 177.643 175.800 0.190 0.000 1.090 328 F CA 0.920 59.003 58.000 0.139 0.000 1.408 328 F CB -0.176 38.814 39.000 -0.018 0.000 1.060 328 F HN 0.236 nan 8.300 nan 0.000 0.534 329 W N -0.329 121.090 121.300 0.199 0.000 3.003 329 W HA 0.057 4.717 4.660 -0.000 0.000 0.257 329 W C 1.244 177.746 176.519 -0.028 0.000 1.308 329 W CA 0.403 57.709 57.345 -0.065 0.000 1.529 329 W CB -1.055 28.333 29.460 -0.119 0.000 1.115 329 W HN 0.059 nan 8.180 nan 0.000 0.659 330 N N -2.303 116.530 118.700 0.222 0.000 2.273 330 N HA 0.005 4.745 4.740 -0.000 0.000 0.192 330 N C -0.010 175.351 175.510 -0.248 0.000 1.132 330 N CA 0.299 53.310 53.050 -0.065 0.000 0.887 330 N CB 0.061 38.389 38.487 -0.266 0.000 1.048 330 N HN -0.132 nan 8.380 nan 0.000 0.490 331 Y N 0.000 120.393 120.300 0.156 0.000 2.660 331 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 331 Y CA 0.000 58.206 58.100 0.178 0.000 1.940 331 Y CB 0.000 38.558 38.460 0.164 0.000 1.050 331 Y HN 0.000 nan 8.280 nan 0.000 0.758