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 1tb3_1_H DATA FIRST_RESID 1 DATA SEQUENCE PLVCLADFKA HAQKQLSKTS WDFIEGEADD GITYSENIAA FKRIRLRPRY DATA SEQUENCE LRDMSKVDTR TTIQGQEISA PICISPTAFH SIAWPDGEKS TARAAQEANI DATA SEQUENCE CYVISSYASY SLEDIVAAAP EGFRWFQLYM KSDWDFNKQM VQRAEALGFK DATA SEQUENCE ALVITIDTPV LGNRRRDKRN QLNLEAXXXX KDLRALKEXX XXXXXXXXXX DATA SEQUENCE XASFCWNDLS LLQSITRLPI ILKGILTKED AELAMKHNVQ GIVVSNHGGR DATA SEQUENCE QLDEVSASID ALREVVAAVK GKIEVYMDGG VRTGTDVLKA LALGARCIFL DATA SEQUENCE GRPILWGLAC KGEDGVKEVL DILTAELHRC MTLSGCQSVA EISPDLIQF 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.196 177.300 -0.173 0.000 1.155 1 P CA 0.000 63.020 63.100 -0.132 0.000 0.800 1 P CB 0.000 31.646 31.700 -0.090 0.000 0.726 2 L N 1.472 122.540 121.223 -0.259 0.000 2.268 2 L HA 0.376 4.716 4.340 -0.000 0.000 0.289 2 L C 1.472 178.277 176.870 -0.109 0.000 1.064 2 L CA -0.526 54.108 54.840 -0.344 0.000 0.824 2 L CB 1.325 42.847 42.059 -0.895 0.000 1.202 2 L HN 0.368 nan 8.230 nan 0.000 0.433 3 V N -0.396 119.500 119.914 -0.030 0.000 3.578 3 V HA 0.197 4.317 4.120 -0.000 0.000 0.290 3 V C 0.502 176.653 176.094 0.096 0.000 1.376 3 V CA -0.046 62.278 62.300 0.040 0.000 1.083 3 V CB -0.041 31.787 31.823 0.008 0.000 0.911 3 V HN 0.871 nan 8.190 nan 0.000 0.433 4 C N -2.885 116.504 119.300 0.147 0.000 3.332 4 C HA 0.709 5.169 4.460 -0.000 0.000 0.329 4 C C 0.932 176.103 174.990 0.301 0.000 1.434 4 C CA -0.596 58.522 59.018 0.166 0.000 1.314 4 C CB 0.986 28.782 27.740 0.093 0.000 1.664 4 C HN 0.168 nan 8.230 nan 0.000 0.457 5 L N 1.778 123.152 121.223 0.252 0.000 2.083 5 L HA 0.066 4.406 4.340 -0.000 0.000 0.209 5 L C 2.868 179.958 176.870 0.367 0.000 1.083 5 L CA 2.634 57.693 54.840 0.366 0.000 0.752 5 L CB -1.106 41.125 42.059 0.287 0.000 0.899 5 L HN 0.957 nan 8.230 nan 0.000 0.433 6 A N -0.568 122.369 122.820 0.196 0.000 1.940 6 A HA -0.248 4.072 4.320 -0.000 0.000 0.219 6 A C 2.004 179.580 177.584 -0.013 0.000 1.176 6 A CA 2.063 54.133 52.037 0.055 0.000 0.631 6 A CB -0.632 18.393 19.000 0.041 0.000 0.814 6 A HN 0.405 nan 8.150 nan 0.000 0.446 7 D N -1.014 119.407 120.400 0.036 0.000 2.144 7 D HA -0.083 4.557 4.640 -0.000 0.000 0.200 7 D C 1.499 177.736 176.300 -0.105 0.000 0.978 7 D CA 0.955 54.917 54.000 -0.064 0.000 0.833 7 D CB -0.436 40.295 40.800 -0.116 0.000 0.961 7 D HN 0.502 nan 8.370 nan 0.000 0.470 8 F N 1.199 121.150 119.950 0.002 0.000 2.234 8 F HA -0.063 4.463 4.527 -0.000 0.000 0.299 8 F C 2.335 178.083 175.800 -0.085 0.000 1.087 8 F CA 0.896 58.937 58.000 0.068 0.000 1.340 8 F CB -0.053 39.082 39.000 0.225 0.000 1.031 8 F HN -0.131 nan 8.300 nan 0.000 0.500 9 K N 0.510 120.729 120.400 -0.302 0.000 2.025 9 K HA -0.134 4.185 4.320 -0.000 0.000 0.207 9 K C 2.312 178.618 176.600 -0.491 0.000 1.049 9 K CA 1.202 56.858 56.287 -1.052 0.000 0.933 9 K CB -0.329 31.244 32.500 -1.545 0.000 0.714 9 K HN 0.174 nan 8.250 nan 0.000 0.438 10 A N 1.080 123.711 122.820 -0.315 0.000 1.908 10 A HA -0.226 4.094 4.320 -0.000 0.000 0.218 10 A C 2.185 179.614 177.584 -0.259 0.000 1.181 10 A CA 1.665 53.544 52.037 -0.264 0.000 0.627 10 A CB -0.920 17.984 19.000 -0.161 0.000 0.818 10 A HN 0.537 nan 8.150 nan 0.000 0.445 11 H N -0.401 118.518 119.070 -0.253 0.000 2.403 11 H HA 0.082 4.637 4.556 -0.000 0.000 0.298 11 H C 2.337 177.569 175.328 -0.160 0.000 1.059 11 H CA 1.286 57.212 56.048 -0.202 0.000 1.363 11 H CB -0.093 29.547 29.762 -0.204 0.000 1.410 11 H HN 0.421 nan 8.280 nan 0.000 0.528 12 A N 1.061 123.873 122.820 -0.014 0.000 1.908 12 A HA -0.265 4.055 4.320 -0.000 0.000 0.218 12 A C 2.439 179.950 177.584 -0.122 0.000 1.181 12 A CA 1.932 54.031 52.037 0.104 0.000 0.627 12 A CB -0.834 18.389 19.000 0.372 0.000 0.818 12 A HN 0.622 nan 8.150 nan 0.000 0.445 13 Q N 0.043 119.454 119.800 -0.648 0.000 2.062 13 Q HA -0.280 4.060 4.340 -0.000 0.000 0.209 13 Q C 1.944 177.638 176.000 -0.509 0.000 0.996 13 Q CA 2.478 57.616 55.803 -1.109 0.000 0.859 13 Q CB -0.233 27.552 28.738 -1.588 0.000 0.920 13 Q HN 0.697 nan 8.270 nan 0.000 0.415 14 K N -0.276 119.864 120.400 -0.432 0.000 2.063 14 K HA -0.201 4.119 4.320 -0.000 0.000 0.208 14 K C 2.032 178.516 176.600 -0.194 0.000 1.048 14 K CA 1.542 57.643 56.287 -0.310 0.000 0.928 14 K CB -0.077 32.205 32.500 -0.364 0.000 0.713 14 K HN 0.187 nan 8.250 nan 0.000 0.442 15 Q N 0.282 119.987 119.800 -0.158 0.000 2.482 15 Q HA 0.162 4.502 4.340 -0.000 0.000 0.209 15 Q C -0.312 175.721 176.000 0.055 0.000 0.961 15 Q CA 0.557 56.346 55.803 -0.022 0.000 0.945 15 Q CB 0.120 28.898 28.738 0.066 0.000 1.012 15 Q HN 0.213 nan 8.270 nan 0.000 0.515 16 L N -0.351 120.904 121.223 0.053 0.000 2.370 16 L HA 0.482 4.822 4.340 -0.000 0.000 0.266 16 L C -0.022 176.913 176.870 0.109 0.000 1.002 16 L CA -1.160 53.763 54.840 0.138 0.000 0.818 16 L CB 2.024 44.255 42.059 0.286 0.000 1.325 16 L HN -0.089 nan 8.230 nan 0.000 0.418 17 S N 0.148 115.920 115.700 0.120 0.000 2.572 17 S HA 0.064 4.534 4.470 -0.000 0.000 0.279 17 S C 0.876 175.572 174.600 0.159 0.000 1.341 17 S CA -0.502 57.757 58.200 0.098 0.000 1.043 17 S CB 1.267 64.512 63.200 0.075 0.000 0.887 17 S HN 0.790 nan 8.310 nan 0.000 0.516 18 K N 1.440 121.917 120.400 0.129 0.000 2.160 18 K HA -0.170 4.150 4.320 -0.000 0.000 0.206 18 K C 1.727 178.448 176.600 0.202 0.000 1.047 18 K CA 1.915 58.312 56.287 0.183 0.000 0.930 18 K CB -0.874 31.695 32.500 0.115 0.000 0.720 18 K HN 0.791 nan 8.250 nan 0.000 0.450 19 T N 0.157 114.794 114.554 0.139 0.000 2.652 19 T HA -0.115 4.235 4.350 -0.000 0.000 0.267 19 T C 2.006 176.807 174.700 0.170 0.000 1.039 19 T CA 1.853 64.022 62.100 0.117 0.000 1.153 19 T CB -0.283 68.620 68.868 0.058 0.000 0.863 19 T HN 0.232 nan 8.240 nan 0.000 0.428 20 S N -0.023 115.792 115.700 0.191 0.000 2.402 20 S HA -0.051 4.419 4.470 -0.000 0.000 0.229 20 S C 1.589 176.398 174.600 0.348 0.000 1.021 20 S CA 0.587 58.942 58.200 0.258 0.000 0.974 20 S CB -0.341 62.996 63.200 0.228 0.000 0.800 20 S HN 0.617 nan 8.310 nan 0.000 0.484 21 W N 2.566 123.964 121.300 0.163 0.000 2.381 21 W HA -0.131 4.529 4.660 -0.000 0.000 0.301 21 W C 0.969 177.572 176.519 0.139 0.000 1.205 21 W CA 1.185 58.621 57.345 0.152 0.000 1.285 21 W CB -0.306 29.211 29.460 0.096 0.000 1.133 21 W HN 0.246 nan 8.180 nan 0.000 0.521 22 D N 0.183 120.644 120.400 0.101 0.000 2.178 22 D HA -0.199 4.441 4.640 -0.000 0.000 0.201 22 D C 1.777 178.051 176.300 -0.043 0.000 0.980 22 D CA 1.424 55.412 54.000 -0.020 0.000 0.842 22 D CB -0.949 39.905 40.800 0.090 0.000 0.948 22 D HN 0.237 nan 8.370 nan 0.000 0.472 23 F N 0.845 120.759 119.950 -0.060 0.000 2.259 23 F HA -0.027 4.500 4.527 -0.000 0.000 0.298 23 F C 1.996 177.759 175.800 -0.061 0.000 1.088 23 F CA 0.903 58.882 58.000 -0.035 0.000 1.358 23 F CB 0.006 39.019 39.000 0.021 0.000 1.040 23 F HN -0.145 nan 8.300 nan 0.000 0.505 24 I N -0.041 120.380 120.570 -0.249 0.000 2.617 24 I HA -0.142 4.028 4.170 -0.000 0.000 0.256 24 I C 2.114 177.982 176.117 -0.415 0.000 1.167 24 I CA 0.600 61.689 61.300 -0.351 0.000 1.469 24 I CB -0.354 37.562 38.000 -0.141 0.000 1.098 24 I HN 0.166 nan 8.210 nan 0.000 0.436 25 E N 1.021 120.911 120.200 -0.517 0.000 2.030 25 E HA -0.026 4.323 4.350 -0.000 0.000 0.189 25 E C 1.593 177.930 176.600 -0.437 0.000 0.974 25 E CA 0.961 57.053 56.400 -0.515 0.000 0.807 25 E CB -0.508 28.839 29.700 -0.590 0.000 0.771 25 E HN 0.387 nan 8.360 nan 0.000 0.451 26 G N 4.386 112.979 108.800 -0.345 0.000 2.441 26 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.298 26 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.298 26 G C 0.155 174.929 174.900 -0.210 0.000 0.949 26 G CA 0.839 45.795 45.100 -0.240 0.000 1.072 26 G HN 0.253 nan 8.290 nan 0.000 0.512 27 E N -0.306 119.722 120.200 -0.286 0.000 2.392 27 E HA 0.505 4.855 4.350 -0.000 0.000 0.264 27 E C 0.421 176.972 176.600 -0.081 0.000 1.024 27 E CA 0.062 56.345 56.400 -0.195 0.000 0.903 27 E CB 1.032 30.579 29.700 -0.255 0.000 0.963 27 E HN 0.871 nan 8.360 nan 0.000 0.432 28 A N 3.849 126.654 122.820 -0.025 0.000 2.327 28 A HA 0.279 4.599 4.320 -0.000 0.000 0.283 28 A C 0.383 177.967 177.584 -0.001 0.000 1.127 28 A CA -0.011 52.019 52.037 -0.013 0.000 0.810 28 A CB 0.139 19.137 19.000 -0.004 0.000 1.066 28 A HN 0.831 nan 8.150 nan 0.000 0.492 29 D N 0.889 121.287 120.400 -0.003 0.000 3.740 29 D HA -0.217 4.423 4.640 -0.000 0.000 0.147 29 D C 0.063 176.369 176.300 0.010 0.000 0.885 29 D CA 1.853 55.856 54.000 0.004 0.000 1.051 29 D CB -0.649 40.156 40.800 0.008 0.000 0.480 29 D HN 0.680 nan 8.370 nan 0.000 0.469 30 D N 1.433 121.844 120.400 0.019 0.000 2.378 30 D HA 0.223 4.863 4.640 -0.000 0.000 0.227 30 D C 1.343 177.666 176.300 0.038 0.000 1.012 30 D CA 1.442 55.457 54.000 0.026 0.000 0.905 30 D CB -0.394 40.423 40.800 0.028 0.000 0.895 30 D HN 0.675 nan 8.370 nan 0.000 0.532 31 G N 1.277 110.100 108.800 0.039 0.000 2.305 31 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.287 31 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.287 31 G C 1.073 176.041 174.900 0.113 0.000 1.036 31 G CA 0.184 45.324 45.100 0.067 0.000 0.887 31 G HN 0.284 nan 8.290 nan 0.000 0.505 32 I N 0.325 120.948 120.570 0.088 0.000 2.233 32 I HA -0.075 4.094 4.170 -0.000 0.000 0.243 32 I C 2.745 178.921 176.117 0.098 0.000 1.093 32 I CA 2.195 63.545 61.300 0.085 0.000 1.380 32 I CB -1.621 36.414 38.000 0.058 0.000 1.067 32 I HN 0.254 nan 8.210 nan 0.000 0.413 33 T N 0.515 115.129 114.554 0.100 0.000 2.821 33 T HA -0.209 4.141 4.350 -0.000 0.000 0.267 33 T C 1.849 176.624 174.700 0.125 0.000 1.046 33 T CA 1.098 63.254 62.100 0.094 0.000 1.139 33 T CB -0.534 68.384 68.868 0.084 0.000 0.871 33 T HN 0.266 nan 8.240 nan 0.000 0.454 34 Y N 2.431 122.757 120.300 0.043 0.000 2.081 34 Y HA -0.243 4.306 4.550 -0.000 0.000 0.280 34 Y C 2.621 178.562 175.900 0.069 0.000 1.163 34 Y CA 1.680 59.812 58.100 0.053 0.000 1.135 34 Y CB -0.592 37.894 38.460 0.045 0.000 0.970 34 Y HN 0.122 nan 8.280 nan 0.000 0.498 35 S N -0.442 115.320 115.700 0.102 0.000 2.387 35 S HA -0.168 4.302 4.470 -0.000 0.000 0.226 35 S C 1.816 176.416 174.600 -0.001 0.000 1.026 35 S CA 1.211 59.423 58.200 0.020 0.000 0.972 35 S CB -0.324 62.942 63.200 0.111 0.000 0.814 35 S HN 0.512 nan 8.310 nan 0.000 0.477 36 E N 2.249 122.464 120.200 0.025 0.000 2.153 36 E HA -0.101 4.249 4.350 -0.000 0.000 0.194 36 E C 1.648 178.247 176.600 -0.003 0.000 0.988 36 E CA 0.950 57.359 56.400 0.015 0.000 0.811 36 E CB -0.229 29.485 29.700 0.022 0.000 0.746 36 E HN 0.255 nan 8.360 nan 0.000 0.466 37 N N -0.031 118.663 118.700 -0.011 0.000 2.205 37 N HA -0.134 4.606 4.740 -0.000 0.000 0.186 37 N C 1.668 177.232 175.510 0.090 0.000 1.015 37 N CA 1.195 54.247 53.050 0.003 0.000 0.862 37 N CB -0.069 38.422 38.487 0.007 0.000 0.986 37 N HN 0.337 nan 8.380 nan 0.000 0.429 38 I N 0.234 120.840 120.570 0.059 0.000 2.339 38 I HA -0.060 4.110 4.170 -0.000 0.000 0.245 38 I C 2.182 178.378 176.117 0.131 0.000 1.096 38 I CA 0.467 61.845 61.300 0.131 0.000 1.408 38 I CB -0.214 37.806 38.000 0.034 0.000 1.092 38 I HN -0.000 nan 8.210 nan 0.000 0.423 39 A N 0.965 123.824 122.820 0.064 0.000 1.972 39 A HA -0.163 4.157 4.320 -0.000 0.000 0.219 39 A C 2.507 180.117 177.584 0.044 0.000 1.169 39 A CA 1.800 53.869 52.037 0.054 0.000 0.635 39 A CB -0.719 18.301 19.000 0.034 0.000 0.810 39 A HN 0.427 nan 8.150 nan 0.000 0.446 40 A N -1.212 121.611 122.820 0.007 0.000 1.933 40 A HA -0.047 4.273 4.320 -0.000 0.000 0.218 40 A C 2.010 179.552 177.584 -0.071 0.000 1.175 40 A CA 1.440 53.437 52.037 -0.066 0.000 0.628 40 A CB -0.714 18.196 19.000 -0.150 0.000 0.814 40 A HN 0.513 nan 8.150 nan 0.000 0.444 41 F N 0.307 120.252 119.950 -0.009 0.000 2.113 41 F HA -0.147 4.380 4.527 -0.000 0.000 0.297 41 F C 2.334 178.126 175.800 -0.014 0.000 1.103 41 F CA 1.433 59.426 58.000 -0.011 0.000 1.248 41 F CB 0.083 39.078 39.000 -0.008 0.000 0.999 41 F HN 0.035 nan 8.300 nan 0.000 0.475 42 K N 0.544 121.062 120.400 0.197 0.000 2.209 42 K HA -0.120 4.200 4.320 -0.000 0.000 0.204 42 K C 1.835 178.472 176.600 0.061 0.000 1.048 42 K CA 1.098 57.448 56.287 0.105 0.000 0.940 42 K CB -0.532 32.014 32.500 0.077 0.000 0.729 42 K HN 0.361 nan 8.250 nan 0.000 0.451 43 R N 0.415 120.942 120.500 0.044 0.000 2.115 43 R HA 0.097 4.437 4.340 -0.000 0.000 0.226 43 R C 0.911 177.210 176.300 -0.002 0.000 1.100 43 R CA 0.265 56.373 56.100 0.014 0.000 0.980 43 R CB -0.267 30.033 30.300 0.000 0.000 0.875 43 R HN 0.119 nan 8.270 nan 0.000 0.445 44 I N 2.493 123.062 120.570 -0.002 0.000 2.618 44 I HA -0.017 4.152 4.170 -0.000 0.000 0.284 44 I C 0.427 176.525 176.117 -0.032 0.000 1.146 44 I CA 0.134 61.411 61.300 -0.037 0.000 1.425 44 I CB 0.407 38.388 38.000 -0.033 0.000 1.383 44 I HN -0.063 nan 8.210 nan 0.000 0.562 45 R N 6.917 127.378 120.500 -0.066 0.000 2.312 45 R HA 0.565 4.905 4.340 -0.000 0.000 0.311 45 R C -0.647 175.608 176.300 -0.075 0.000 1.004 45 R CA -0.842 55.226 56.100 -0.053 0.000 0.902 45 R CB 1.251 31.523 30.300 -0.047 0.000 1.073 45 R HN 0.551 nan 8.270 nan 0.000 0.457 46 L N 3.147 124.340 121.223 -0.049 0.000 2.357 46 L HA 0.487 4.826 4.340 -0.000 0.000 0.273 46 L C 0.670 177.503 176.870 -0.062 0.000 1.080 46 L CA -0.488 54.317 54.840 -0.058 0.000 0.803 46 L CB 0.897 42.933 42.059 -0.040 0.000 1.174 46 L HN 0.318 nan 8.230 nan 0.000 0.443 47 R N 2.977 123.431 120.500 -0.076 0.000 2.402 47 R HA 0.308 4.647 4.340 -0.000 0.000 0.290 47 R C -2.432 173.787 176.300 -0.135 0.000 1.321 47 R CA -1.559 54.491 56.100 -0.083 0.000 1.283 47 R CB 0.870 31.136 30.300 -0.056 0.000 1.111 47 R HN 0.371 nan 8.270 nan 0.000 0.578 48 P HA 0.175 nan 4.420 nan 0.000 0.275 48 P C -0.761 176.236 177.300 -0.504 0.000 1.228 48 P CA -0.476 62.386 63.100 -0.397 0.000 0.786 48 P CB 1.072 32.427 31.700 -0.576 0.000 0.927 49 R N 2.583 122.818 120.500 -0.441 0.000 2.360 49 R HA 0.396 4.736 4.340 -0.000 0.000 0.318 49 R C -0.196 175.940 176.300 -0.274 0.000 0.950 49 R CA -0.680 55.245 56.100 -0.292 0.000 0.837 49 R CB 0.354 30.577 30.300 -0.129 0.000 1.165 49 R HN 0.551 nan 8.270 nan 0.000 0.458 50 Y N 1.170 121.470 120.300 0.001 0.000 2.480 50 Y HA 0.311 4.861 4.550 -0.000 0.000 0.323 50 Y C 1.569 177.469 175.900 0.000 0.000 1.267 50 Y CA -1.076 57.024 58.100 -0.000 0.000 1.336 50 Y CB 0.906 39.366 38.460 0.001 0.000 1.361 50 Y HN 0.340 nan 8.280 nan 0.000 0.518 51 L N 0.215 121.560 121.223 0.203 0.000 3.717 51 L HA -0.273 4.066 4.340 -0.000 0.000 0.411 51 L C -0.425 176.484 176.870 0.066 0.000 1.233 51 L CA 0.424 55.323 54.840 0.099 0.000 0.917 51 L CB -1.421 40.685 42.059 0.079 0.000 1.902 51 L HN 0.669 nan 8.230 nan 0.000 0.894 52 R N 0.014 120.552 120.500 0.063 0.000 2.668 52 R HA 0.370 4.710 4.340 -0.000 0.000 0.279 52 R C 0.052 176.370 176.300 0.030 0.000 0.976 52 R CA -0.944 55.178 56.100 0.035 0.000 0.978 52 R CB 1.309 31.622 30.300 0.022 0.000 1.133 52 R HN -0.026 nan 8.270 nan 0.000 0.484 53 D N 2.180 122.592 120.400 0.019 0.000 2.359 53 D HA 0.022 4.662 4.640 -0.000 0.000 0.250 53 D C 0.095 176.401 176.300 0.011 0.000 1.264 53 D CA 0.189 54.199 54.000 0.016 0.000 0.911 53 D CB 0.621 41.429 40.800 0.012 0.000 1.056 53 D HN 0.208 nan 8.370 nan 0.000 0.499 54 M N 2.728 122.337 119.600 0.014 0.000 2.756 54 M HA 0.037 4.517 4.480 -0.000 0.000 0.320 54 M C 1.528 177.834 176.300 0.009 0.000 1.245 54 M CA -0.035 55.266 55.300 0.002 0.000 0.972 54 M CB -0.335 32.267 32.600 0.003 0.000 1.327 54 M HN 0.422 nan 8.290 nan 0.000 0.505 55 S N 0.048 115.757 115.700 0.016 0.000 2.423 55 S HA -0.007 4.463 4.470 -0.000 0.000 0.231 55 S C 0.840 175.459 174.600 0.033 0.000 1.014 55 S CA 0.829 59.044 58.200 0.026 0.000 0.965 55 S CB 0.107 63.319 63.200 0.020 0.000 0.785 55 S HN 0.277 nan 8.310 nan 0.000 0.495 56 K N 1.930 122.341 120.400 0.019 0.000 2.572 56 K HA 0.525 4.845 4.320 -0.000 0.000 0.244 56 K C -1.583 175.015 176.600 -0.003 0.000 0.965 56 K CA -0.341 55.960 56.287 0.025 0.000 0.943 56 K CB 1.819 34.330 32.500 0.018 0.000 1.154 56 K HN 0.088 nan 8.250 nan 0.000 0.447 57 V N 2.465 122.369 119.914 -0.016 0.000 2.350 57 V HA 0.162 4.282 4.120 -0.000 0.000 0.276 57 V C -0.060 176.003 176.094 -0.051 0.000 1.028 57 V CA -0.755 61.468 62.300 -0.128 0.000 0.860 57 V CB 1.462 33.012 31.823 -0.454 0.000 0.990 57 V HN 0.504 nan 8.190 nan 0.000 0.453 58 D N 3.065 123.444 120.400 -0.035 0.000 2.232 58 D HA 0.252 4.892 4.640 -0.000 0.000 0.242 58 D C 0.645 176.942 176.300 -0.006 0.000 1.093 58 D CA -0.033 53.969 54.000 0.003 0.000 0.845 58 D CB 2.217 43.018 40.800 0.002 0.000 1.124 58 D HN 0.501 nan 8.370 nan 0.000 0.467 59 T N 2.912 117.481 114.554 0.024 0.000 3.069 59 T HA 0.144 4.494 4.350 -0.000 0.000 0.252 59 T C 0.882 175.585 174.700 0.005 0.000 1.053 59 T CA -0.067 62.043 62.100 0.016 0.000 0.964 59 T CB 0.190 69.090 68.868 0.053 0.000 1.005 59 T HN 0.255 nan 8.240 nan 0.000 0.532 60 R N 0.973 121.477 120.500 0.006 0.000 2.707 60 R HA 0.554 4.894 4.340 -0.000 0.000 0.270 60 R C 0.034 176.337 176.300 0.005 0.000 1.083 60 R CA 0.084 56.184 56.100 0.000 0.000 1.182 60 R CB 0.843 31.143 30.300 -0.000 0.000 1.084 60 R HN 0.088 nan 8.270 nan 0.000 0.528 61 T N -0.805 113.753 114.554 0.007 0.000 2.658 61 T HA 0.312 4.662 4.350 -0.000 0.000 0.305 61 T C -1.594 173.125 174.700 0.032 0.000 1.551 61 T CA -0.578 61.536 62.100 0.024 0.000 0.985 61 T CB 1.467 70.356 68.868 0.034 0.000 1.731 61 T HN 0.747 nan 8.240 nan 0.000 0.486 62 T N 0.303 114.895 114.554 0.063 0.000 2.906 62 T HA 0.795 5.145 4.350 -0.000 0.000 0.295 62 T C -0.708 174.092 174.700 0.167 0.000 1.061 62 T CA -0.841 61.310 62.100 0.085 0.000 1.000 62 T CB 1.116 70.024 68.868 0.067 0.000 1.103 62 T HN 0.901 nan 8.240 nan 0.000 0.486 63 I N -0.519 120.191 120.570 0.233 0.000 2.534 63 I HA 0.522 4.692 4.170 -0.000 0.000 0.288 63 I C -0.312 176.080 176.117 0.459 0.000 1.077 63 I CA -1.024 60.510 61.300 0.391 0.000 1.051 63 I CB 2.090 40.292 38.000 0.337 0.000 1.234 63 I HN 0.590 nan 8.210 nan 0.000 0.425 64 Q N 4.166 124.227 119.800 0.435 0.000 2.475 64 Q HA -0.229 4.111 4.340 -0.000 0.000 0.280 64 Q C 1.169 177.306 176.000 0.228 0.000 1.234 64 Q CA 1.380 57.391 55.803 0.346 0.000 0.873 64 Q CB -1.704 27.304 28.738 0.451 0.000 1.256 64 Q HN 1.653 nan 8.270 nan 0.000 0.475 65 G N -0.779 108.121 108.800 0.166 0.000 2.245 65 G HA2 -0.387 3.573 3.960 -0.000 0.000 0.264 65 G HA3 -0.387 3.573 3.960 -0.000 0.000 0.264 65 G C 0.093 175.007 174.900 0.023 0.000 0.985 65 G CA 0.818 45.968 45.100 0.085 0.000 0.625 65 G HN 0.454 nan 8.290 nan 0.000 0.536 66 Q N 1.217 121.020 119.800 0.004 0.000 2.279 66 Q HA 0.586 4.926 4.340 -0.000 0.000 0.256 66 Q C 0.198 176.116 176.000 -0.137 0.000 0.937 66 Q CA -0.324 55.353 55.803 -0.210 0.000 0.933 66 Q CB 0.702 29.028 28.738 -0.685 0.000 1.189 66 Q HN 0.492 nan 8.270 nan 0.000 0.417 67 E N 4.145 124.260 120.200 -0.143 0.000 2.331 67 E HA 0.402 4.752 4.350 -0.000 0.000 0.272 67 E C -0.636 175.921 176.600 -0.072 0.000 1.036 67 E CA -0.372 55.984 56.400 -0.073 0.000 0.864 67 E CB 0.544 30.209 29.700 -0.057 0.000 1.035 67 E HN 0.700 nan 8.360 nan 0.000 0.408 68 I N -0.081 120.475 120.570 -0.023 0.000 2.969 68 I HA 0.308 4.477 4.170 -0.000 0.000 0.307 68 I C 0.680 176.783 176.117 -0.024 0.000 1.149 68 I CA -0.922 60.371 61.300 -0.011 0.000 1.008 68 I CB 1.992 39.997 38.000 0.010 0.000 1.232 68 I HN 0.334 nan 8.210 nan 0.000 0.435 69 S N 2.134 117.815 115.700 -0.031 0.000 2.365 69 S HA 0.042 4.512 4.470 -0.000 0.000 0.225 69 S C 0.733 175.314 174.600 -0.032 0.000 1.039 69 S CA 1.776 59.957 58.200 -0.032 0.000 1.033 69 S CB -0.352 62.823 63.200 -0.042 0.000 0.887 69 S HN 0.916 nan 8.310 nan 0.000 0.447 70 A N -0.025 122.764 122.820 -0.052 0.000 2.609 70 A HA 0.631 4.951 4.320 -0.000 0.000 0.291 70 A C -3.051 174.481 177.584 -0.086 0.000 1.096 70 A CA -1.452 50.553 52.037 -0.053 0.000 0.684 70 A CB 0.506 19.474 19.000 -0.053 0.000 1.282 70 A HN -0.033 nan 8.150 nan 0.000 0.412 71 P HA 0.303 nan 4.420 nan 0.000 0.237 71 P C -0.956 176.237 177.300 -0.178 0.000 1.723 71 P CA 0.664 63.702 63.100 -0.102 0.000 0.882 71 P CB -0.595 31.086 31.700 -0.032 0.000 1.810 72 I N 0.048 120.484 120.570 -0.223 0.000 2.448 72 I HA 0.281 4.451 4.170 -0.000 0.000 0.281 72 I C -0.148 175.752 176.117 -0.362 0.000 1.027 72 I CA -0.490 60.651 61.300 -0.264 0.000 1.111 72 I CB 1.331 39.223 38.000 -0.179 0.000 1.236 72 I HN 0.055 nan 8.210 nan 0.000 0.452 73 C N 5.455 124.418 119.300 -0.562 0.000 3.028 73 C HA 0.603 5.063 4.460 -0.000 0.000 0.338 73 C C 0.077 174.844 174.990 -0.373 0.000 1.366 73 C CA -0.868 57.781 59.018 -0.614 0.000 1.610 73 C CB 1.997 29.060 27.740 -1.128 0.000 2.063 73 C HN 0.518 nan 8.230 nan 0.000 0.463 74 I N 1.808 122.278 120.570 -0.166 0.000 2.312 74 I HA 0.242 4.411 4.170 -0.000 0.000 0.290 74 I C 0.422 176.703 176.117 0.274 0.000 1.008 74 I CA 0.540 61.865 61.300 0.043 0.000 1.226 74 I CB 1.041 39.066 38.000 0.041 0.000 1.371 74 I HN 0.564 nan 8.210 nan 0.000 0.468 75 S N 7.599 123.442 115.700 0.237 0.000 2.603 75 S HA 0.307 4.777 4.470 -0.000 0.000 0.268 75 S C -2.198 172.442 174.600 0.067 0.000 1.317 75 S CA -1.082 57.197 58.200 0.132 0.000 1.012 75 S CB 0.779 63.999 63.200 0.034 0.000 0.926 75 S HN 0.402 nan 8.310 nan 0.000 0.539 76 P HA 0.129 nan 4.420 nan 0.000 0.267 76 P C -1.012 176.287 177.300 -0.002 0.000 1.209 76 P CA -0.060 63.017 63.100 -0.038 0.000 0.763 76 P CB 0.169 31.759 31.700 -0.183 0.000 0.816 77 T N -0.105 114.523 114.554 0.123 0.000 2.991 77 T HA 0.640 4.990 4.350 -0.000 0.000 0.303 77 T C -0.168 174.674 174.700 0.236 0.000 1.015 77 T CA -0.874 61.330 62.100 0.173 0.000 1.007 77 T CB 1.373 70.356 68.868 0.191 0.000 1.034 77 T HN 0.433 nan 8.240 nan 0.000 0.446 78 A N 2.586 125.520 122.820 0.190 0.000 2.346 78 A HA 0.676 4.996 4.320 -0.000 0.000 0.252 78 A C 0.261 177.993 177.584 0.248 0.000 1.089 78 A CA -0.734 51.321 52.037 0.029 0.000 0.797 78 A CB -0.791 18.142 19.000 -0.112 0.000 1.047 78 A HN 1.241 nan 8.150 nan 0.000 0.494 79 F N -0.246 119.906 119.950 0.337 0.000 2.594 79 F HA -0.247 4.280 4.527 -0.000 0.000 0.208 79 F C 1.082 177.129 175.800 0.412 0.000 1.032 79 F CA 1.227 59.408 58.000 0.301 0.000 0.877 79 F CB -1.867 37.246 39.000 0.190 0.000 0.814 79 F HN 0.819 nan 8.300 nan 0.000 0.844 80 H N -1.205 118.083 119.070 0.364 0.000 2.518 80 H HA -0.109 4.447 4.556 -0.000 0.000 0.289 80 H C 1.978 177.518 175.328 0.353 0.000 1.051 80 H CA 0.674 56.919 56.048 0.328 0.000 1.280 80 H CB 0.272 30.202 29.762 0.279 0.000 1.380 80 H HN 0.507 nan 8.280 nan 0.000 0.566 81 S N 0.875 116.866 115.700 0.486 0.000 2.547 81 S HA -0.057 4.413 4.470 -0.000 0.000 0.235 81 S C 2.034 176.799 174.600 0.275 0.000 0.980 81 S CA 0.463 58.888 58.200 0.375 0.000 0.941 81 S CB -0.152 63.235 63.200 0.312 0.000 0.763 81 S HN 0.492 nan 8.310 nan 0.000 0.532 82 I N -1.953 118.792 120.570 0.292 0.000 3.251 82 I HA 0.235 4.405 4.170 -0.000 0.000 0.277 82 I C 1.760 178.035 176.117 0.263 0.000 1.268 82 I CA 0.639 62.074 61.300 0.224 0.000 1.449 82 I CB -0.178 37.954 38.000 0.219 0.000 1.083 82 I HN 0.167 nan 8.210 nan 0.000 0.464 83 A N 0.084 123.096 122.820 0.320 0.000 2.055 83 A HA 0.172 4.492 4.320 -0.000 0.000 0.205 83 A C 0.674 178.534 177.584 0.459 0.000 1.235 83 A CA -0.031 52.219 52.037 0.355 0.000 0.822 83 A CB 0.196 19.387 19.000 0.320 0.000 0.903 83 A HN 0.657 nan 8.150 nan 0.000 0.473 84 W N -0.490 120.916 121.300 0.177 0.000 3.624 84 W HA 0.326 4.985 4.660 -0.000 0.000 0.312 84 W C -3.025 173.599 176.519 0.174 0.000 1.203 84 W CA -1.337 56.100 57.345 0.153 0.000 1.225 84 W CB 1.324 30.861 29.460 0.128 0.000 1.321 84 W HN -0.013 nan 8.180 nan 0.000 0.506 85 P HA -0.225 nan 4.420 nan 0.000 0.216 85 P C 1.062 178.466 177.300 0.174 0.000 1.154 85 P CA 2.057 65.118 63.100 -0.064 0.000 0.865 85 P CB 0.316 31.857 31.700 -0.265 0.000 0.789 86 D N -1.635 118.883 120.400 0.196 0.000 2.310 86 D HA -0.007 4.633 4.640 -0.000 0.000 0.212 86 D C 1.579 177.953 176.300 0.124 0.000 0.965 86 D CA 1.322 55.440 54.000 0.197 0.000 0.879 86 D CB -0.714 40.296 40.800 0.349 0.000 0.921 86 D HN 0.073 nan 8.370 nan 0.000 0.510 87 G N 0.873 109.907 108.800 0.390 0.000 2.634 87 G HA2 -0.448 3.512 3.960 -0.000 0.000 0.309 87 G HA3 -0.448 3.512 3.960 -0.000 0.000 0.309 87 G C 1.049 176.150 174.900 0.335 0.000 1.265 87 G CA 0.735 46.102 45.100 0.446 0.000 0.998 87 G HN 0.305 nan 8.290 nan 0.000 0.551 88 E N 0.648 121.028 120.200 0.300 0.000 2.267 88 E HA -0.011 4.339 4.350 -0.000 0.000 0.197 88 E C 2.473 179.152 176.600 0.132 0.000 0.998 88 E CA 1.554 58.098 56.400 0.240 0.000 0.830 88 E CB -0.112 29.702 29.700 0.189 0.000 0.751 88 E HN 0.595 nan 8.360 nan 0.000 0.491 89 K N -0.021 120.353 120.400 -0.044 0.000 2.057 89 K HA -0.073 4.247 4.320 -0.000 0.000 0.207 89 K C 2.232 178.824 176.600 -0.013 0.000 1.049 89 K CA 1.386 57.629 56.287 -0.074 0.000 0.931 89 K CB -0.110 32.251 32.500 -0.230 0.000 0.714 89 K HN -0.005 nan 8.250 nan 0.000 0.440 90 S N 0.324 116.035 115.700 0.019 0.000 2.368 90 S HA -0.100 4.370 4.470 -0.000 0.000 0.224 90 S C 1.982 176.536 174.600 -0.076 0.000 1.029 90 S CA 1.566 59.758 58.200 -0.013 0.000 0.988 90 S CB -0.252 62.941 63.200 -0.012 0.000 0.838 90 S HN 0.355 nan 8.310 nan 0.000 0.462 91 T N 2.617 117.134 114.554 -0.061 0.000 2.674 91 T HA -0.082 4.267 4.350 -0.000 0.000 0.265 91 T C 2.178 176.674 174.700 -0.340 0.000 1.039 91 T CA 1.294 63.255 62.100 -0.232 0.000 1.150 91 T CB -0.631 68.109 68.868 -0.213 0.000 0.864 91 T HN 0.456 nan 8.240 nan 0.000 0.427 92 A N 2.093 124.823 122.820 -0.149 0.000 1.892 92 A HA -0.205 4.115 4.320 -0.000 0.000 0.218 92 A C 2.407 179.973 177.584 -0.029 0.000 1.188 92 A CA 1.709 53.764 52.037 0.030 0.000 0.631 92 A CB -0.579 18.536 19.000 0.193 0.000 0.822 92 A HN 0.451 nan 8.150 nan 0.000 0.447 93 R N -0.677 119.797 120.500 -0.043 0.000 2.073 93 R HA -0.085 4.255 4.340 -0.000 0.000 0.234 93 R C 2.520 178.775 176.300 -0.075 0.000 1.134 93 R CA 1.267 57.339 56.100 -0.046 0.000 0.952 93 R CB -0.540 29.736 30.300 -0.040 0.000 0.850 93 R HN 0.522 nan 8.270 nan 0.000 0.433 94 A N 1.452 124.202 122.820 -0.117 0.000 1.902 94 A HA -0.091 4.229 4.320 -0.000 0.000 0.217 94 A C 2.416 179.917 177.584 -0.138 0.000 1.181 94 A CA 1.640 53.596 52.037 -0.136 0.000 0.623 94 A CB -0.618 18.275 19.000 -0.178 0.000 0.818 94 A HN 0.395 nan 8.150 nan 0.000 0.443 95 A N -0.680 122.039 122.820 -0.169 0.000 1.902 95 A HA -0.234 4.086 4.320 -0.000 0.000 0.217 95 A C 2.225 179.771 177.584 -0.062 0.000 1.181 95 A CA 1.880 53.832 52.037 -0.141 0.000 0.623 95 A CB -0.625 18.274 19.000 -0.169 0.000 0.818 95 A HN 0.688 nan 8.150 nan 0.000 0.443 96 Q N -0.435 119.344 119.800 -0.035 0.000 2.050 96 Q HA -0.254 4.086 4.340 -0.000 0.000 0.202 96 Q C 2.076 178.061 176.000 -0.025 0.000 0.980 96 Q CA 1.975 57.772 55.803 -0.010 0.000 0.840 96 Q CB -0.223 28.512 28.738 -0.004 0.000 0.898 96 Q HN 0.792 nan 8.270 nan 0.000 0.424 97 E N -0.580 119.595 120.200 -0.042 0.000 2.150 97 E HA -0.162 4.188 4.350 -0.000 0.000 0.193 97 E C 1.575 178.145 176.600 -0.051 0.000 0.985 97 E CA 0.958 57.332 56.400 -0.045 0.000 0.814 97 E CB -0.122 29.547 29.700 -0.051 0.000 0.752 97 E HN 0.475 nan 8.360 nan 0.000 0.466 98 A N 0.936 123.717 122.820 -0.065 0.000 2.167 98 A HA -0.094 4.226 4.320 -0.000 0.000 0.214 98 A C 0.866 178.416 177.584 -0.056 0.000 1.151 98 A CA 0.711 52.705 52.037 -0.071 0.000 0.735 98 A CB -0.518 18.422 19.000 -0.100 0.000 0.802 98 A HN 0.578 nan 8.150 nan 0.000 0.467 99 N N -0.887 117.791 118.700 -0.037 0.000 2.708 99 N HA -0.177 4.563 4.740 -0.000 0.000 0.255 99 N C -0.503 175.004 175.510 -0.004 0.000 1.046 99 N CA 0.618 53.660 53.050 -0.012 0.000 0.715 99 N CB -1.043 37.432 38.487 -0.021 0.000 0.895 99 N HN 0.607 nan 8.380 nan 0.000 0.545 100 I N -2.619 117.943 120.570 -0.014 0.000 3.239 100 I HA 0.535 4.705 4.170 -0.000 0.000 0.314 100 I C 0.164 176.243 176.117 -0.063 0.000 1.126 100 I CA -1.131 60.139 61.300 -0.052 0.000 0.973 100 I CB 1.136 39.045 38.000 -0.151 0.000 1.252 100 I HN 0.077 nan 8.210 nan 0.000 0.463 101 C N 2.460 121.599 119.300 -0.268 0.000 2.415 101 C HA 0.544 5.003 4.460 -0.000 0.000 0.369 101 C C -0.688 174.073 174.990 -0.381 0.000 1.279 101 C CA -0.094 58.544 59.018 -0.635 0.000 1.886 101 C CB -0.715 26.278 27.740 -1.245 0.000 2.468 101 C HN 0.676 nan 8.230 nan 0.000 0.553 102 Y N 6.390 126.437 120.300 -0.422 0.000 2.402 102 Y HA 0.547 5.097 4.550 -0.000 0.000 0.332 102 Y C -0.571 175.254 175.900 -0.125 0.000 0.960 102 Y CA -1.027 56.951 58.100 -0.204 0.000 1.228 102 Y CB 0.889 39.283 38.460 -0.110 0.000 1.120 102 Y HN 0.493 nan 8.280 nan 0.000 0.491 103 V N 8.581 128.516 119.914 0.035 0.000 2.389 103 V HA 0.213 4.333 4.120 -0.000 0.000 0.264 103 V C 0.540 176.521 176.094 -0.187 0.000 1.049 103 V CA -0.475 61.795 62.300 -0.051 0.000 0.932 103 V CB 0.180 32.011 31.823 0.012 0.000 1.011 103 V HN 0.636 nan 8.190 nan 0.000 0.475 104 I N 3.832 124.216 120.570 -0.310 0.000 2.474 104 I HA 0.182 4.352 4.170 -0.000 0.000 0.287 104 I C 0.988 177.011 176.117 -0.156 0.000 1.048 104 I CA 0.377 61.500 61.300 -0.295 0.000 1.383 104 I CB 1.423 39.328 38.000 -0.158 0.000 1.412 104 I HN 0.656 nan 8.210 nan 0.000 0.531 105 S N 3.581 119.193 115.700 -0.147 0.000 2.585 105 S HA 0.002 4.472 4.470 -0.000 0.000 0.273 105 S C 1.261 175.707 174.600 -0.256 0.000 1.339 105 S CA -0.222 57.849 58.200 -0.215 0.000 1.028 105 S CB 1.228 64.353 63.200 -0.125 0.000 0.906 105 S HN 0.697 nan 8.310 nan 0.000 0.528 106 S N 2.343 117.761 115.700 -0.470 0.000 2.481 106 S HA 0.046 4.516 4.470 -0.000 0.000 0.231 106 S C -0.009 174.360 174.600 -0.385 0.000 0.996 106 S CA 0.612 58.505 58.200 -0.511 0.000 0.942 106 S CB -0.360 62.402 63.200 -0.730 0.000 0.768 106 S HN 0.752 nan 8.310 nan 0.000 0.520 107 Y N 1.722 121.946 120.300 -0.127 0.000 2.724 107 Y HA 0.628 5.178 4.550 -0.000 0.000 0.370 107 Y C 0.537 176.120 175.900 -0.527 0.000 0.978 107 Y CA -1.357 56.546 58.100 -0.328 0.000 1.443 107 Y CB -0.663 37.478 38.460 -0.532 0.000 1.386 107 Y HN 0.216 nan 8.280 nan 0.000 0.557 108 A N -0.183 122.579 122.820 -0.097 0.000 2.346 108 A HA 0.341 4.661 4.320 -0.000 0.000 0.252 108 A C 1.299 178.944 177.584 0.103 0.000 1.089 108 A CA 0.149 52.164 52.037 -0.036 0.000 0.797 108 A CB 0.478 19.496 19.000 0.030 0.000 1.047 108 A HN 0.442 nan 8.150 nan 0.000 0.494 109 S N -0.814 115.019 115.700 0.222 0.000 2.436 109 S HA 0.074 4.544 4.470 -0.000 0.000 0.228 109 S C -0.132 174.454 174.600 -0.025 0.000 1.014 109 S CA 1.057 59.389 58.200 0.220 0.000 0.950 109 S CB -0.295 63.087 63.200 0.304 0.000 0.784 109 S HN 0.594 nan 8.310 nan 0.000 0.504 110 Y N 1.431 121.806 120.300 0.124 0.000 2.549 110 Y HA 0.458 5.008 4.550 -0.000 0.000 0.339 110 Y C 0.704 176.649 175.900 0.075 0.000 1.053 110 Y CA -1.569 56.591 58.100 0.100 0.000 1.105 110 Y CB 0.815 39.336 38.460 0.103 0.000 1.258 110 Y HN -0.030 nan 8.280 nan 0.000 0.478 111 S N 0.981 116.800 115.700 0.198 0.000 2.593 111 S HA 0.154 4.624 4.470 -0.000 0.000 0.269 111 S C 0.950 175.615 174.600 0.108 0.000 1.334 111 S CA -0.575 57.691 58.200 0.110 0.000 1.015 111 S CB 0.392 63.637 63.200 0.076 0.000 0.912 111 S HN 0.728 nan 8.310 nan 0.000 0.541 112 L N 0.544 121.785 121.223 0.030 0.000 2.127 112 L HA -0.134 4.206 4.340 -0.000 0.000 0.211 112 L C 2.639 179.564 176.870 0.091 0.000 1.089 112 L CA 1.524 56.393 54.840 0.049 0.000 0.757 112 L CB -0.801 41.184 42.059 -0.122 0.000 0.899 112 L HN 0.677 nan 8.230 nan 0.000 0.434 113 E N 0.258 120.490 120.200 0.054 0.000 2.031 113 E HA -0.201 4.149 4.350 -0.000 0.000 0.193 113 E C 1.890 178.528 176.600 0.064 0.000 0.994 113 E CA 1.316 57.746 56.400 0.049 0.000 0.800 113 E CB -0.232 29.488 29.700 0.034 0.000 0.752 113 E HN 0.375 nan 8.360 nan 0.000 0.447 114 D N 0.058 120.515 120.400 0.095 0.000 2.117 114 D HA -0.128 4.511 4.640 -0.000 0.000 0.197 114 D C 2.043 178.387 176.300 0.074 0.000 0.987 114 D CA 0.852 54.915 54.000 0.106 0.000 0.829 114 D CB -0.179 40.742 40.800 0.202 0.000 0.961 114 D HN 0.206 nan 8.370 nan 0.000 0.460 115 I N 0.486 121.115 120.570 0.099 0.000 2.163 115 I HA -0.220 3.950 4.170 -0.000 0.000 0.240 115 I C 2.485 178.634 176.117 0.054 0.000 1.081 115 I CA 0.632 61.985 61.300 0.088 0.000 1.353 115 I CB -0.258 37.830 38.000 0.146 0.000 1.054 115 I HN -0.124 nan 8.210 nan 0.000 0.407 116 V N 1.199 121.133 119.914 0.033 0.000 2.407 116 V HA -0.299 3.821 4.120 -0.000 0.000 0.248 116 V C 2.734 178.819 176.094 -0.015 0.000 1.055 116 V CA 1.960 64.240 62.300 -0.033 0.000 1.049 116 V CB -1.034 30.750 31.823 -0.065 0.000 0.662 116 V HN 0.506 nan 8.190 nan 0.000 0.455 117 A N -0.007 122.817 122.820 0.006 0.000 1.978 117 A HA -0.121 4.199 4.320 -0.000 0.000 0.220 117 A C 2.368 179.954 177.584 0.004 0.000 1.170 117 A CA 1.997 54.038 52.037 0.007 0.000 0.636 117 A CB -0.638 18.373 19.000 0.019 0.000 0.810 117 A HN 0.591 nan 8.150 nan 0.000 0.448 118 A N -1.304 121.519 122.820 0.005 0.000 2.066 118 A HA 0.449 4.769 4.320 -0.000 0.000 0.218 118 A C 1.309 178.893 177.584 -0.000 0.000 1.157 118 A CA 1.459 53.495 52.037 -0.001 0.000 0.670 118 A CB -0.339 18.655 19.000 -0.011 0.000 0.804 118 A HN 1.411 nan 8.150 nan 0.000 0.453 119 A N -1.066 121.755 122.820 0.001 0.000 3.409 119 A HA 0.585 4.905 4.320 -0.000 0.000 0.282 119 A C -1.699 175.876 177.584 -0.015 0.000 1.064 119 A CA -0.726 51.310 52.037 -0.002 0.000 0.889 119 A CB 0.295 19.302 19.000 0.012 0.000 1.251 119 A HN 0.066 nan 8.150 nan 0.000 0.538 120 P HA -0.229 nan 4.420 nan 0.000 0.217 120 P C 0.923 178.203 177.300 -0.033 0.000 1.158 120 P CA 1.725 64.808 63.100 -0.030 0.000 0.887 120 P CB 0.357 32.045 31.700 -0.019 0.000 0.792 121 E N -1.153 119.036 120.200 -0.019 0.000 2.502 121 E HA 0.152 4.502 4.350 -0.000 0.000 0.194 121 E C 1.130 177.733 176.600 0.006 0.000 1.062 121 E CA 0.014 56.407 56.400 -0.012 0.000 0.867 121 E CB -0.877 28.816 29.700 -0.011 0.000 0.888 121 E HN 0.148 nan 8.360 nan 0.000 0.510 122 G N 0.824 109.628 108.800 0.006 0.000 2.353 122 G HA2 -0.007 3.953 3.960 -0.000 0.000 0.239 122 G HA3 -0.007 3.953 3.960 -0.000 0.000 0.239 122 G C -0.627 174.331 174.900 0.096 0.000 1.295 122 G CA -0.426 44.700 45.100 0.043 0.000 0.884 122 G HN 0.290 nan 8.290 nan 0.000 0.537 123 F N 4.427 124.347 119.950 -0.051 0.000 2.472 123 F HA 0.510 5.037 4.527 -0.000 0.000 0.364 123 F C 0.921 176.689 175.800 -0.054 0.000 1.090 123 F CA -1.142 56.829 58.000 -0.047 0.000 1.188 123 F CB 0.502 39.467 39.000 -0.058 0.000 1.105 123 F HN 0.593 nan 8.300 nan 0.000 0.536 124 R N 4.856 125.298 120.500 -0.096 0.000 2.643 124 R HA 0.415 4.755 4.340 -0.000 0.000 0.269 124 R C -2.249 174.142 176.300 0.152 0.000 1.037 124 R CA -0.974 54.992 56.100 -0.224 0.000 0.894 124 R CB 1.098 31.250 30.300 -0.246 0.000 1.238 124 R HN 0.463 nan 8.270 nan 0.000 0.459 125 W N 1.539 122.793 121.300 -0.076 0.000 2.655 125 W HA 0.573 5.233 4.660 -0.000 0.000 0.358 125 W C -0.842 175.804 176.519 0.212 0.000 1.100 125 W CA -1.451 55.937 57.345 0.071 0.000 1.195 125 W CB 1.212 30.620 29.460 -0.086 0.000 1.403 125 W HN 0.459 nan 8.180 nan 0.000 0.589 126 F N 2.715 122.730 119.950 0.107 0.000 2.477 126 F HA 0.292 4.818 4.527 -0.000 0.000 0.335 126 F C -0.152 175.491 175.800 -0.262 0.000 1.130 126 F CA -1.080 56.770 58.000 -0.249 0.000 0.948 126 F CB 1.351 39.939 39.000 -0.687 0.000 1.154 126 F HN 0.140 nan 8.300 nan 0.000 0.439 127 Q N 7.159 126.446 119.800 -0.856 0.000 2.360 127 Q HA 0.333 4.673 4.340 -0.000 0.000 0.254 127 Q C -2.043 173.149 176.000 -1.347 0.000 0.975 127 Q CA -0.666 54.610 55.803 -0.879 0.000 0.912 127 Q CB 1.335 29.699 28.738 -0.622 0.000 1.212 127 Q HN 0.793 nan 8.270 nan 0.000 0.452 128 L N 5.668 126.195 121.223 -1.160 0.000 2.305 128 L HA 0.380 4.720 4.340 -0.000 0.000 0.284 128 L C -1.635 174.818 176.870 -0.694 0.000 1.013 128 L CA -0.501 53.760 54.840 -0.964 0.000 0.819 128 L CB 1.096 42.751 42.059 -0.674 0.000 1.227 128 L HN 0.493 nan 8.230 nan 0.000 0.417 129 Y N 5.467 125.467 120.300 -0.500 0.000 2.539 129 Y HA 0.263 4.813 4.550 -0.000 0.000 0.352 129 Y C 0.615 176.296 175.900 -0.365 0.000 1.004 129 Y CA -0.433 57.419 58.100 -0.413 0.000 1.278 129 Y CB 0.938 39.187 38.460 -0.351 0.000 1.136 129 Y HN 0.588 nan 8.280 nan 0.000 0.528 130 M N 4.306 123.687 119.600 -0.365 0.000 2.252 130 M HA 0.047 4.526 4.480 -0.000 0.000 0.329 130 M C -0.318 175.807 176.300 -0.292 0.000 1.101 130 M CA 0.716 55.746 55.300 -0.451 0.000 1.117 130 M CB 0.204 32.334 32.600 -0.783 0.000 1.563 130 M HN 0.480 nan 8.290 nan 0.000 0.445 131 K N 1.035 121.230 120.400 -0.341 0.000 2.346 131 K HA 0.475 4.795 4.320 -0.000 0.000 0.238 131 K C 0.918 177.385 176.600 -0.221 0.000 1.039 131 K CA -0.792 55.328 56.287 -0.278 0.000 0.861 131 K CB 1.483 33.724 32.500 -0.431 0.000 1.278 131 K HN 0.591 nan 8.250 nan 0.000 0.460 132 S N 0.716 116.361 115.700 -0.092 0.000 2.353 132 S HA -0.168 4.302 4.470 -0.000 0.000 0.222 132 S C 0.577 175.241 174.600 0.107 0.000 1.035 132 S CA 1.342 59.573 58.200 0.051 0.000 1.025 132 S CB -0.220 62.998 63.200 0.030 0.000 0.902 132 S HN 0.641 nan 8.310 nan 0.000 0.440 133 D N -0.386 120.020 120.400 0.009 0.000 2.358 133 D HA 0.027 4.667 4.640 -0.000 0.000 0.258 133 D C -0.436 175.924 176.300 0.100 0.000 1.223 133 D CA -0.184 53.872 54.000 0.094 0.000 0.886 133 D CB 0.231 41.062 40.800 0.052 0.000 1.120 133 D HN 0.285 nan 8.370 nan 0.000 0.482 134 W N 2.495 123.864 121.300 0.115 0.000 3.256 134 W HA 0.095 4.755 4.660 -0.000 0.000 0.269 134 W C 1.546 178.139 176.519 0.123 0.000 1.310 134 W CA -0.296 57.127 57.345 0.129 0.000 1.673 134 W CB 0.488 30.006 29.460 0.097 0.000 1.115 134 W HN 0.426 nan 8.180 nan 0.000 0.686 135 D N -0.457 120.108 120.400 0.275 0.000 2.137 135 D HA -0.156 4.484 4.640 -0.000 0.000 0.202 135 D C 1.850 178.244 176.300 0.157 0.000 0.970 135 D CA 0.974 55.088 54.000 0.190 0.000 0.837 135 D CB -0.628 40.263 40.800 0.152 0.000 0.981 135 D HN 0.164 nan 8.370 nan 0.000 0.475 136 F N 2.389 122.347 119.950 0.013 0.000 2.171 136 F HA -0.135 4.392 4.527 -0.000 0.000 0.300 136 F C 1.728 177.490 175.800 -0.063 0.000 1.090 136 F CA 1.323 59.307 58.000 -0.026 0.000 1.293 136 F CB -0.384 38.590 39.000 -0.043 0.000 1.013 136 F HN -0.116 nan 8.300 nan 0.000 0.486 137 N N 0.664 119.452 118.700 0.147 0.000 2.062 137 N HA -0.224 4.516 4.740 -0.000 0.000 0.191 137 N C 1.838 177.317 175.510 -0.053 0.000 1.042 137 N CA 1.604 54.622 53.050 -0.053 0.000 0.845 137 N CB -0.310 37.962 38.487 -0.358 0.000 1.024 137 N HN 0.386 nan 8.380 nan 0.000 0.424 138 K N 1.175 121.619 120.400 0.072 0.000 2.211 138 K HA -0.125 4.195 4.320 -0.000 0.000 0.203 138 K C 1.704 178.295 176.600 -0.014 0.000 1.050 138 K CA 1.220 57.552 56.287 0.075 0.000 0.945 138 K CB -0.049 32.536 32.500 0.141 0.000 0.732 138 K HN 0.248 nan 8.250 nan 0.000 0.451 139 Q N -0.203 119.559 119.800 -0.063 0.000 2.187 139 Q HA 0.059 4.399 4.340 -0.000 0.000 0.199 139 Q C 2.153 178.032 176.000 -0.202 0.000 0.957 139 Q CA 0.967 56.702 55.803 -0.113 0.000 0.857 139 Q CB 0.056 28.730 28.738 -0.107 0.000 0.929 139 Q HN 0.331 nan 8.270 nan 0.000 0.453 140 M N -0.214 119.200 119.600 -0.309 0.000 2.200 140 M HA -0.110 4.370 4.480 -0.000 0.000 0.265 140 M C 2.189 178.355 176.300 -0.223 0.000 1.066 140 M CA 1.076 56.164 55.300 -0.354 0.000 1.127 140 M CB -0.425 31.897 32.600 -0.464 0.000 1.379 140 M HN 0.096 nan 8.290 nan 0.000 0.420 141 V N 0.353 120.189 119.914 -0.130 0.000 2.307 141 V HA -0.272 3.848 4.120 -0.000 0.000 0.245 141 V C 2.329 178.379 176.094 -0.073 0.000 1.045 141 V CA 1.580 63.839 62.300 -0.068 0.000 1.024 141 V CB -0.777 31.039 31.823 -0.013 0.000 0.651 141 V HN 0.510 nan 8.190 nan 0.000 0.449 142 Q N -0.387 119.375 119.800 -0.063 0.000 2.124 142 Q HA -0.231 4.109 4.340 -0.000 0.000 0.202 142 Q C 2.472 178.430 176.000 -0.070 0.000 0.977 142 Q CA 1.650 57.426 55.803 -0.045 0.000 0.850 142 Q CB -0.278 28.441 28.738 -0.031 0.000 0.901 142 Q HN 0.527 nan 8.270 nan 0.000 0.429 143 R N 0.434 120.859 120.500 -0.124 0.000 2.096 143 R HA -0.153 4.187 4.340 -0.000 0.000 0.235 143 R C 2.110 178.308 176.300 -0.170 0.000 1.127 143 R CA 1.247 57.257 56.100 -0.150 0.000 0.968 143 R CB -0.175 29.996 30.300 -0.214 0.000 0.861 143 R HN 0.241 nan 8.270 nan 0.000 0.440 144 A N 0.853 123.515 122.820 -0.264 0.000 1.873 144 A HA -0.153 4.166 4.320 -0.000 0.000 0.215 144 A C 1.900 179.515 177.584 0.052 0.000 1.186 144 A CA 1.462 53.314 52.037 -0.307 0.000 0.616 144 A CB -0.420 18.271 19.000 -0.516 0.000 0.823 144 A HN 0.471 nan 8.150 nan 0.000 0.442 145 E N -0.215 119.996 120.200 0.020 0.000 2.085 145 E HA -0.150 4.200 4.350 -0.000 0.000 0.194 145 E C 2.272 178.910 176.600 0.063 0.000 0.994 145 E CA 1.028 57.467 56.400 0.064 0.000 0.801 145 E CB -0.286 29.433 29.700 0.032 0.000 0.743 145 E HN 0.619 nan 8.360 nan 0.000 0.453 146 A N 0.899 123.738 122.820 0.031 0.000 1.933 146 A HA -0.136 4.184 4.320 -0.000 0.000 0.218 146 A C 2.063 179.670 177.584 0.039 0.000 1.175 146 A CA 1.013 53.064 52.037 0.023 0.000 0.628 146 A CB -0.477 18.522 19.000 -0.001 0.000 0.814 146 A HN 0.162 nan 8.150 nan 0.000 0.444 147 L N -1.320 119.951 121.223 0.081 0.000 2.610 147 L HA 0.144 4.484 4.340 -0.000 0.000 0.232 147 L C 1.690 178.562 176.870 0.003 0.000 1.149 147 L CA 0.585 55.476 54.840 0.085 0.000 0.872 147 L CB -0.172 42.014 42.059 0.211 0.000 0.992 147 L HN 0.623 nan 8.230 nan 0.000 0.447 148 G N -0.942 107.887 108.800 0.047 0.000 2.176 148 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.232 148 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.232 148 G C 0.142 175.032 174.900 -0.017 0.000 0.986 148 G CA -0.630 44.460 45.100 -0.016 0.000 0.643 148 G HN 0.128 nan 8.290 nan 0.000 0.522 149 F N 1.323 121.288 119.950 0.025 0.000 2.578 149 F HA 0.357 4.884 4.527 -0.000 0.000 0.376 149 F C 1.746 177.619 175.800 0.122 0.000 1.085 149 F CA 0.509 58.555 58.000 0.077 0.000 1.260 149 F CB 0.789 39.806 39.000 0.028 0.000 1.095 149 F HN -0.057 nan 8.300 nan 0.000 0.573 150 K N 2.318 122.942 120.400 0.373 0.000 2.387 150 K HA 0.526 4.846 4.320 -0.000 0.000 0.198 150 K C -0.121 176.555 176.600 0.126 0.000 1.022 150 K CA 0.107 56.588 56.287 0.324 0.000 1.128 150 K CB 0.245 33.068 32.500 0.538 0.000 0.853 150 K HN 0.638 nan 8.250 nan 0.000 0.523 151 A N 0.765 123.575 122.820 -0.017 0.000 2.590 151 A HA 0.459 4.779 4.320 -0.000 0.000 0.294 151 A C -2.214 175.222 177.584 -0.246 0.000 1.046 151 A CA -0.836 50.962 52.037 -0.397 0.000 0.684 151 A CB 0.968 19.150 19.000 -1.362 0.000 1.279 151 A HN 0.068 nan 8.150 nan 0.000 0.415 152 L N 1.425 122.495 121.223 -0.256 0.000 2.296 152 L HA 0.659 4.999 4.340 -0.000 0.000 0.286 152 L C -0.626 176.083 176.870 -0.268 0.000 1.023 152 L CA -0.344 54.383 54.840 -0.189 0.000 0.812 152 L CB 1.722 43.704 42.059 -0.128 0.000 1.223 152 L HN 0.530 nan 8.230 nan 0.000 0.421 153 V N 5.826 125.567 119.914 -0.288 0.000 2.394 153 V HA 0.453 4.572 4.120 -0.000 0.000 0.282 153 V C -0.137 175.732 176.094 -0.375 0.000 1.031 153 V CA -0.576 61.551 62.300 -0.288 0.000 0.881 153 V CB 1.614 33.299 31.823 -0.230 0.000 0.982 153 V HN 0.408 nan 8.190 nan 0.000 0.451 154 I N 3.936 124.319 120.570 -0.312 0.000 2.354 154 I HA 0.284 4.453 4.170 -0.000 0.000 0.286 154 I C 0.482 176.413 176.117 -0.311 0.000 1.007 154 I CA -0.079 61.000 61.300 -0.369 0.000 1.167 154 I CB 1.534 39.353 38.000 -0.301 0.000 1.320 154 I HN 0.502 nan 8.210 nan 0.000 0.458 155 T N 7.300 121.622 114.554 -0.387 0.000 2.737 155 T HA 0.303 4.653 4.350 -0.000 0.000 0.296 155 T C 1.604 176.232 174.700 -0.121 0.000 0.922 155 T CA -0.183 61.777 62.100 -0.233 0.000 1.079 155 T CB 0.679 69.385 68.868 -0.270 0.000 0.892 155 T HN 0.596 nan 8.240 nan 0.000 0.514 156 I N 0.524 121.050 120.570 -0.074 0.000 3.956 156 I HA 0.226 4.396 4.170 -0.000 0.000 0.333 156 I C 0.845 176.953 176.117 -0.014 0.000 1.302 156 I CA -0.138 61.124 61.300 -0.063 0.000 1.122 156 I CB 0.042 37.958 38.000 -0.140 0.000 1.013 156 I HN 0.366 nan 8.210 nan 0.000 0.405 157 D N 0.282 120.701 120.400 0.032 0.000 2.395 157 D HA 0.052 4.691 4.640 -0.000 0.000 0.226 157 D C 0.314 176.604 176.300 -0.017 0.000 1.146 157 D CA 0.000 54.015 54.000 0.024 0.000 0.830 157 D CB -0.027 40.807 40.800 0.057 0.000 0.958 157 D HN 0.166 nan 8.370 nan 0.000 0.501 158 T N 1.414 115.977 114.554 0.014 0.000 3.624 158 T HA 0.196 4.546 4.350 -0.000 0.000 0.244 158 T C -1.730 172.949 174.700 -0.034 0.000 1.063 158 T CA -0.793 61.284 62.100 -0.038 0.000 1.252 158 T CB 1.346 70.219 68.868 0.008 0.000 1.021 158 T HN 0.076 nan 8.240 nan 0.000 0.590 159 P HA 0.068 nan 4.420 nan 0.000 0.220 159 P C 0.536 177.807 177.300 -0.048 0.000 1.148 159 P CA 0.687 63.776 63.100 -0.019 0.000 0.803 159 P CB 0.691 32.389 31.700 -0.004 0.000 0.782 160 V N -0.861 119.016 119.914 -0.062 0.000 3.159 160 V HA 0.324 4.444 4.120 -0.000 0.000 0.308 160 V C -0.820 175.221 176.094 -0.089 0.000 1.190 160 V CA -1.458 60.800 62.300 -0.070 0.000 1.037 160 V CB 2.337 34.132 31.823 -0.047 0.000 1.060 160 V HN -0.216 nan 8.190 nan 0.000 0.437 161 L N 3.380 124.551 121.223 -0.087 0.000 2.417 161 L HA 0.488 4.828 4.340 -0.000 0.000 0.268 161 L C 1.200 178.027 176.870 -0.072 0.000 1.158 161 L CA 0.460 55.248 54.840 -0.087 0.000 0.819 161 L CB 0.882 42.904 42.059 -0.062 0.000 1.112 161 L HN 0.859 nan 8.230 nan 0.000 0.458 162 G N 1.009 109.759 108.800 -0.084 0.000 2.636 162 G HA2 -0.062 3.898 3.960 -0.000 0.000 0.246 162 G HA3 -0.062 3.898 3.960 -0.000 0.000 0.246 162 G C -0.074 174.806 174.900 -0.034 0.000 1.216 162 G CA -0.435 44.628 45.100 -0.062 0.000 0.854 162 G HN 0.806 nan 8.290 nan 0.000 0.572 163 N N 0.492 119.177 118.700 -0.024 0.000 2.602 163 N HA 0.101 4.841 4.740 -0.000 0.000 0.238 163 N C -0.273 175.230 175.510 -0.012 0.000 1.084 163 N CA -0.307 52.734 53.050 -0.014 0.000 0.952 163 N CB 0.116 38.597 38.487 -0.011 0.000 1.244 163 N HN 0.296 nan 8.380 nan 0.000 0.512 164 R N 2.801 123.296 120.500 -0.007 0.000 2.296 164 R HA 0.176 4.516 4.340 -0.000 0.000 0.327 164 R C 1.285 177.584 176.300 -0.001 0.000 1.137 164 R CA -0.330 55.765 56.100 -0.010 0.000 1.020 164 R CB 0.777 31.076 30.300 -0.001 0.000 1.110 164 R HN 0.460 nan 8.270 nan 0.000 0.499 165 R N 1.528 122.024 120.500 -0.006 0.000 2.103 165 R HA -0.227 4.113 4.340 -0.000 0.000 0.242 165 R C 1.669 177.973 176.300 0.006 0.000 1.142 165 R CA 1.701 57.801 56.100 0.000 0.000 0.960 165 R CB -0.109 30.191 30.300 -0.000 0.000 0.858 165 R HN 0.461 nan 8.270 nan 0.000 0.439 166 R N 0.534 121.036 120.500 0.004 0.000 2.080 166 R HA -0.142 4.198 4.340 -0.000 0.000 0.236 166 R C 1.885 178.204 176.300 0.032 0.000 1.137 166 R CA 1.787 57.897 56.100 0.017 0.000 0.943 166 R CB -0.370 29.937 30.300 0.011 0.000 0.846 166 R HN 0.244 nan 8.270 nan 0.000 0.431 167 D N 0.545 120.970 120.400 0.042 0.000 2.116 167 D HA -0.158 4.482 4.640 -0.000 0.000 0.193 167 D C 1.756 178.073 176.300 0.029 0.000 0.998 167 D CA 1.342 55.377 54.000 0.058 0.000 0.836 167 D CB -0.125 40.731 40.800 0.093 0.000 0.951 167 D HN 0.208 nan 8.370 nan 0.000 0.449 168 K N 0.280 120.692 120.400 0.019 0.000 2.026 168 K HA -0.054 4.266 4.320 -0.000 0.000 0.208 168 K C 2.248 178.852 176.600 0.007 0.000 1.048 168 K CA 0.782 57.074 56.287 0.007 0.000 0.929 168 K CB -0.057 32.445 32.500 0.004 0.000 0.713 168 K HN 0.052 nan 8.250 nan 0.000 0.439 169 R N 0.656 121.162 120.500 0.011 0.000 2.152 169 R HA -0.032 4.307 4.340 -0.000 0.000 0.232 169 R C 1.210 177.518 176.300 0.013 0.000 1.117 169 R CA 0.895 57.002 56.100 0.011 0.000 0.981 169 R CB -0.059 30.250 30.300 0.015 0.000 0.870 169 R HN 0.209 nan 8.270 nan 0.000 0.451 170 N N 0.986 119.697 118.700 0.018 0.000 2.336 170 N HA -0.032 4.708 4.740 -0.000 0.000 0.189 170 N C -0.299 175.213 175.510 0.003 0.000 1.113 170 N CA 0.229 53.289 53.050 0.017 0.000 0.858 170 N CB 0.488 38.995 38.487 0.032 0.000 0.970 170 N HN 0.176 nan 8.380 nan 0.000 0.471 171 Q N 0.531 120.330 119.800 -0.001 0.000 2.461 171 Q HA -0.227 4.113 4.340 -0.000 0.000 0.273 171 Q C -0.067 175.917 176.000 -0.026 0.000 1.163 171 Q CA 0.366 56.162 55.803 -0.013 0.000 0.929 171 Q CB -2.044 26.685 28.738 -0.015 0.000 1.334 171 Q HN 0.390 nan 8.270 nan 0.000 0.499 172 L N -1.949 119.258 121.223 -0.025 0.000 7.540 172 L HA -0.449 3.891 4.340 -0.000 0.000 0.063 172 L C 1.009 177.835 176.870 -0.073 0.000 1.331 172 L CA 1.572 56.378 54.840 -0.056 0.000 1.527 172 L CB -1.128 40.888 42.059 -0.071 0.000 2.835 172 L HN 0.796 nan 8.230 nan 0.000 1.154 173 N N -2.088 116.546 118.700 -0.111 0.000 3.120 173 N HA -0.150 4.590 4.740 -0.000 0.000 0.222 173 N C -0.499 174.917 175.510 -0.156 0.000 0.986 173 N CA 0.752 53.733 53.050 -0.115 0.000 0.993 173 N CB -1.526 36.916 38.487 -0.075 0.000 1.068 173 N HN 0.541 nan 8.380 nan 0.000 0.535 174 L N 1.979 123.063 121.223 -0.230 0.000 3.082 174 L HA -0.078 4.262 4.340 -0.000 0.000 0.303 174 L C -0.156 176.555 176.870 -0.266 0.000 0.960 174 L CA 1.449 56.097 54.840 -0.321 0.000 1.094 174 L CB -0.212 41.518 42.059 -0.548 0.000 1.608 174 L HN 0.111 nan 8.230 nan 0.000 0.414 175 E N 4.521 124.617 120.200 -0.172 0.000 2.121 175 E HA 0.506 4.856 4.350 -0.000 0.000 0.255 175 E C 0.202 176.748 176.600 -0.089 0.000 0.906 175 E CA -0.131 56.194 56.400 -0.125 0.000 0.745 175 E CB 1.119 30.769 29.700 -0.083 0.000 1.155 175 E HN 0.617 nan 8.360 nan 0.000 0.424 182 D N -0.670 119.530 120.400 -0.332 0.000 2.662 182 D HA 0.172 4.812 4.640 -0.000 0.000 0.132 182 D C 0.255 176.501 176.300 -0.090 0.000 1.465 182 D CA 0.175 54.057 54.000 -0.197 0.000 1.524 182 D CB -0.019 40.644 40.800 -0.228 0.000 1.871 182 D HN 0.493 nan 8.370 nan 0.000 0.213 183 L N 2.848 124.037 121.223 -0.057 0.000 2.865 183 L HA 0.120 4.459 4.340 -0.000 0.000 0.283 183 L C 1.171 178.086 176.870 0.075 0.000 1.101 183 L CA -0.047 54.815 54.840 0.036 0.000 1.061 183 L CB -1.270 40.840 42.059 0.084 0.000 1.437 183 L HN 0.186 nan 8.230 nan 0.000 0.460 184 R N 3.382 123.902 120.500 0.033 0.000 2.705 184 R HA 0.367 4.707 4.340 -0.000 0.000 0.264 184 R C 0.569 176.892 176.300 0.039 0.000 0.988 184 R CA 0.444 56.545 56.100 0.001 0.000 1.103 184 R CB -0.314 29.974 30.300 -0.020 0.000 0.950 184 R HN 0.792 nan 8.270 nan 0.000 0.427 185 A N 2.095 124.851 122.820 -0.106 0.000 2.401 185 A HA 0.538 4.858 4.320 -0.000 0.000 0.259 185 A C 0.479 177.988 177.584 -0.126 0.000 1.103 185 A CA -0.557 51.343 52.037 -0.229 0.000 0.789 185 A CB 0.305 18.860 19.000 -0.742 0.000 1.035 185 A HN 0.795 nan 8.150 nan 0.000 0.491 186 L N 1.979 123.170 121.223 -0.053 0.000 2.540 186 L HA 0.090 4.429 4.340 -0.000 0.000 0.276 186 L C 1.920 178.706 176.870 -0.139 0.000 1.212 186 L CA 0.281 55.061 54.840 -0.100 0.000 0.893 186 L CB 0.116 42.069 42.059 -0.176 0.000 1.138 186 L HN 0.980 nan 8.230 nan 0.000 0.491 187 K N 2.290 122.623 120.400 -0.111 0.000 2.555 187 K HA 0.375 4.695 4.320 -0.000 0.000 0.193 187 K C 0.603 177.141 176.600 -0.104 0.000 1.032 187 K CA 1.475 57.697 56.287 -0.109 0.000 1.004 187 K CB -0.713 31.737 32.500 -0.083 0.000 0.804 187 K HN 0.896 nan 8.250 nan 0.000 0.496 203 S N 0.821 116.576 115.700 0.092 0.000 2.847 203 S HA 0.308 4.778 4.470 -0.000 0.000 0.254 203 S C -0.084 174.591 174.600 0.126 0.000 1.039 203 S CA -0.180 58.074 58.200 0.089 0.000 1.113 203 S CB -0.401 62.846 63.200 0.077 0.000 1.092 203 S HN 1.030 nan 8.310 nan 0.000 0.620 204 F N 3.764 123.721 119.950 0.012 0.000 2.612 204 F HA 0.283 4.810 4.527 -0.000 0.000 0.389 204 F C 0.527 176.294 175.800 -0.056 0.000 1.055 204 F CA -0.116 57.892 58.000 0.013 0.000 1.232 204 F CB 0.026 39.013 39.000 -0.022 0.000 1.044 204 F HN 0.424 nan 8.300 nan 0.000 0.560 205 C N 3.692 122.671 119.300 -0.536 0.000 3.161 205 C HA 0.453 4.913 4.460 -0.000 0.000 0.330 205 C C 1.147 175.788 174.990 -0.582 0.000 1.396 205 C CA -1.278 57.487 59.018 -0.422 0.000 1.536 205 C CB 0.352 27.997 27.740 -0.159 0.000 1.978 205 C HN 1.016 nan 8.230 nan 0.000 0.454 206 W N 0.799 121.913 121.300 -0.310 0.000 2.321 206 W HA -0.103 4.556 4.660 -0.000 0.000 0.306 206 W C 2.257 178.548 176.519 -0.380 0.000 1.217 206 W CA 1.866 58.958 57.345 -0.421 0.000 1.257 206 W CB -0.465 28.768 29.460 -0.378 0.000 1.145 206 W HN 0.685 nan 8.180 nan 0.000 0.509 207 N N 0.227 118.933 118.700 0.010 0.000 2.223 207 N HA -0.153 4.587 4.740 -0.000 0.000 0.185 207 N C 0.937 176.386 175.510 -0.102 0.000 1.016 207 N CA 1.630 54.691 53.050 0.017 0.000 0.863 207 N CB -0.697 37.793 38.487 0.004 0.000 0.983 207 N HN 0.189 nan 8.380 nan 0.000 0.429 208 D N 0.906 121.134 120.400 -0.287 0.000 2.263 208 D HA -0.062 4.578 4.640 -0.000 0.000 0.208 208 D C 2.019 178.262 176.300 -0.094 0.000 0.971 208 D CA 0.174 53.992 54.000 -0.302 0.000 0.867 208 D CB -0.191 40.255 40.800 -0.590 0.000 0.929 208 D HN 0.272 nan 8.370 nan 0.000 0.492 209 L N 0.322 121.479 121.223 -0.110 0.000 2.131 209 L HA -0.157 4.183 4.340 -0.000 0.000 0.210 209 L C 2.284 179.249 176.870 0.159 0.000 1.092 209 L CA 0.784 55.706 54.840 0.137 0.000 0.759 209 L CB -0.137 41.985 42.059 0.105 0.000 0.903 209 L HN -0.030 nan 8.230 nan 0.000 0.435 210 S N -0.260 115.502 115.700 0.103 0.000 2.387 210 S HA -0.135 4.335 4.470 -0.000 0.000 0.226 210 S C 1.750 176.362 174.600 0.020 0.000 1.026 210 S CA 0.819 59.064 58.200 0.076 0.000 0.972 210 S CB -0.147 63.084 63.200 0.052 0.000 0.814 210 S HN 0.251 nan 8.310 nan 0.000 0.477 211 L N 1.766 122.950 121.223 -0.064 0.000 2.093 211 L HA 0.089 4.429 4.340 -0.000 0.000 0.208 211 L C 1.908 178.788 176.870 0.016 0.000 1.085 211 L CA 1.507 56.232 54.840 -0.192 0.000 0.755 211 L CB -0.637 41.035 42.059 -0.646 0.000 0.904 211 L HN 0.301 nan 8.230 nan 0.000 0.435 212 L N -1.025 120.347 121.223 0.248 0.000 2.056 212 L HA -0.219 4.121 4.340 -0.000 0.000 0.207 212 L C 2.451 179.447 176.870 0.209 0.000 1.078 212 L CA 1.301 56.383 54.840 0.404 0.000 0.749 212 L CB -0.173 42.167 42.059 0.468 0.000 0.901 212 L HN 0.430 nan 8.230 nan 0.000 0.433 213 Q N -0.894 118.998 119.800 0.153 0.000 2.364 213 Q HA -0.150 4.190 4.340 -0.000 0.000 0.207 213 Q C 2.103 178.148 176.000 0.076 0.000 0.970 213 Q CA 1.476 57.342 55.803 0.104 0.000 0.888 213 Q CB 0.020 28.815 28.738 0.096 0.000 0.951 213 Q HN 0.611 nan 8.270 nan 0.000 0.469 214 S N 0.096 115.837 115.700 0.070 0.000 2.478 214 S HA -0.011 4.459 4.470 -0.000 0.000 0.222 214 S C 1.801 176.435 174.600 0.057 0.000 1.008 214 S CA 0.237 58.464 58.200 0.045 0.000 0.928 214 S CB -0.231 62.978 63.200 0.015 0.000 0.781 214 S HN 0.554 nan 8.310 nan 0.000 0.518 215 I N -1.245 119.380 120.570 0.091 0.000 3.941 215 I HA 0.366 4.535 4.170 -0.000 0.000 0.321 215 I C 0.410 176.574 176.117 0.078 0.000 1.284 215 I CA 0.052 61.409 61.300 0.095 0.000 1.226 215 I CB 0.610 38.700 38.000 0.149 0.000 1.045 215 I HN 0.215 nan 8.210 nan 0.000 0.420 216 T N 0.780 115.379 114.554 0.075 0.000 2.909 216 T HA 0.500 4.850 4.350 -0.000 0.000 0.299 216 T C 0.281 175.008 174.700 0.045 0.000 1.073 216 T CA -0.688 61.444 62.100 0.054 0.000 0.999 216 T CB 1.756 70.654 68.868 0.050 0.000 1.098 216 T HN 0.466 nan 8.240 nan 0.000 0.477 217 R N 2.979 123.499 120.500 0.034 0.000 2.308 217 R HA 0.450 4.790 4.340 -0.000 0.000 0.202 217 R C 0.596 176.910 176.300 0.022 0.000 0.898 217 R CA -0.105 56.012 56.100 0.029 0.000 1.046 217 R CB -0.640 29.677 30.300 0.028 0.000 1.026 217 R HN 0.431 nan 8.270 nan 0.000 0.512 218 L N 3.860 125.094 121.223 0.018 0.000 2.485 218 L HA 0.170 4.510 4.340 -0.000 0.000 0.275 218 L C -1.683 175.169 176.870 -0.029 0.000 1.207 218 L CA -1.747 53.093 54.840 -0.000 0.000 0.855 218 L CB 0.213 42.270 42.059 -0.003 0.000 1.114 218 L HN 0.080 nan 8.230 nan 0.000 0.485 219 P HA 0.087 nan 4.420 nan 0.000 0.268 219 P C -0.723 176.489 177.300 -0.145 0.000 1.205 219 P CA 0.215 63.266 63.100 -0.082 0.000 0.771 219 P CB 0.719 32.365 31.700 -0.091 0.000 0.858 220 I N 3.505 124.017 120.570 -0.096 0.000 2.354 220 I HA 0.291 4.461 4.170 -0.000 0.000 0.292 220 I C 0.150 176.201 176.117 -0.110 0.000 0.989 220 I CA -0.885 60.352 61.300 -0.105 0.000 1.188 220 I CB 1.138 39.126 38.000 -0.021 0.000 1.342 220 I HN 0.131 nan 8.210 nan 0.000 0.457 221 I N 7.285 127.752 120.570 -0.172 0.000 2.362 221 I HA 0.273 4.443 4.170 -0.000 0.000 0.289 221 I C -0.520 175.550 176.117 -0.078 0.000 0.994 221 I CA -0.423 60.813 61.300 -0.106 0.000 1.158 221 I CB 1.397 39.303 38.000 -0.155 0.000 1.315 221 I HN 0.266 nan 8.210 nan 0.000 0.451 222 L N 6.821 128.034 121.223 -0.018 0.000 2.265 222 L HA 0.402 4.742 4.340 -0.000 0.000 0.288 222 L C 0.176 177.032 176.870 -0.023 0.000 1.058 222 L CA -0.177 54.646 54.840 -0.027 0.000 0.809 222 L CB 0.525 42.602 42.059 0.030 0.000 1.179 222 L HN 0.492 nan 8.230 nan 0.000 0.429 223 K N 2.277 122.634 120.400 -0.072 0.000 2.307 223 K HA 0.618 4.938 4.320 -0.000 0.000 0.263 223 K C 0.545 177.127 176.600 -0.031 0.000 0.973 223 K CA 0.238 56.486 56.287 -0.066 0.000 0.846 223 K CB 0.866 33.282 32.500 -0.140 0.000 1.100 223 K HN 0.695 nan 8.250 nan 0.000 0.438 224 G N 3.969 112.773 108.800 0.008 0.000 2.227 224 G HA2 -0.145 3.815 3.960 -0.000 0.000 0.168 224 G HA3 -0.145 3.815 3.960 -0.000 0.000 0.168 224 G C 0.032 174.962 174.900 0.051 0.000 1.006 224 G CA -0.539 44.585 45.100 0.040 0.000 0.684 224 G HN 0.577 nan 8.290 nan 0.000 0.489 225 I N 1.358 121.962 120.570 0.057 0.000 2.618 225 I HA 0.237 4.407 4.170 -0.000 0.000 0.284 225 I C 1.477 177.635 176.117 0.068 0.000 1.146 225 I CA 0.455 61.804 61.300 0.082 0.000 1.425 225 I CB 0.930 38.992 38.000 0.103 0.000 1.383 225 I HN 0.073 nan 8.210 nan 0.000 0.562 226 L N 4.937 126.202 121.223 0.069 0.000 2.878 226 L HA 0.142 4.482 4.340 -0.000 0.000 0.253 226 L C 0.582 177.482 176.870 0.050 0.000 1.135 226 L CA 0.116 54.988 54.840 0.053 0.000 0.943 226 L CB 0.537 42.625 42.059 0.049 0.000 1.307 226 L HN 0.694 nan 8.230 nan 0.000 0.545 227 T N -3.710 110.881 114.554 0.062 0.000 2.924 227 T HA 0.266 4.616 4.350 -0.000 0.000 0.291 227 T C 0.754 175.484 174.700 0.050 0.000 1.045 227 T CA -0.782 61.350 62.100 0.052 0.000 1.015 227 T CB 2.173 71.075 68.868 0.056 0.000 1.103 227 T HN 0.151 nan 8.240 nan 0.000 0.496 228 K N 0.616 121.035 120.400 0.032 0.000 2.155 228 K HA -0.062 4.257 4.320 -0.000 0.000 0.203 228 K C 1.371 177.980 176.600 0.014 0.000 1.052 228 K CA 1.158 57.458 56.287 0.021 0.000 0.948 228 K CB -0.182 32.324 32.500 0.010 0.000 0.728 228 K HN 0.563 nan 8.250 nan 0.000 0.448 229 E N 1.699 121.909 120.200 0.017 0.000 2.051 229 E HA -0.164 4.186 4.350 -0.000 0.000 0.192 229 E C 1.576 178.173 176.600 -0.004 0.000 0.991 229 E CA 1.667 58.066 56.400 -0.002 0.000 0.799 229 E CB -0.197 29.508 29.700 0.008 0.000 0.748 229 E HN 0.349 nan 8.360 nan 0.000 0.449 230 D N -0.432 120.011 120.400 0.072 0.000 2.269 230 D HA -0.015 4.625 4.640 -0.000 0.000 0.208 230 D C 1.639 178.024 176.300 0.142 0.000 0.963 230 D CA 1.072 55.174 54.000 0.170 0.000 0.864 230 D CB -0.147 40.833 40.800 0.301 0.000 0.936 230 D HN 0.201 nan 8.370 nan 0.000 0.505 231 A N 0.870 123.739 122.820 0.082 0.000 1.897 231 A HA -0.134 4.186 4.320 -0.000 0.000 0.215 231 A C 2.026 179.621 177.584 0.019 0.000 1.181 231 A CA 0.989 53.066 52.037 0.067 0.000 0.620 231 A CB -0.180 18.846 19.000 0.043 0.000 0.821 231 A HN 0.003 nan 8.150 nan 0.000 0.443 232 E N 0.314 120.500 120.200 -0.025 0.000 2.051 232 E HA -0.149 4.200 4.350 -0.000 0.000 0.192 232 E C 2.057 178.587 176.600 -0.116 0.000 0.991 232 E CA 0.995 57.359 56.400 -0.061 0.000 0.799 232 E CB -0.492 29.166 29.700 -0.071 0.000 0.748 232 E HN 0.665 nan 8.360 nan 0.000 0.449 233 L N 0.512 121.596 121.223 -0.232 0.000 2.083 233 L HA -0.166 4.174 4.340 -0.000 0.000 0.209 233 L C 2.549 179.269 176.870 -0.249 0.000 1.083 233 L CA 1.036 55.593 54.840 -0.471 0.000 0.752 233 L CB -0.543 40.792 42.059 -1.206 0.000 0.899 233 L HN 0.066 nan 8.230 nan 0.000 0.433 234 A N -0.096 122.710 122.820 -0.024 0.000 1.902 234 A HA -0.230 4.090 4.320 -0.000 0.000 0.217 234 A C 2.306 179.985 177.584 0.159 0.000 1.181 234 A CA 1.764 53.951 52.037 0.250 0.000 0.623 234 A CB -0.428 18.724 19.000 0.254 0.000 0.818 234 A HN 0.340 nan 8.150 nan 0.000 0.443 235 M N -0.929 118.709 119.600 0.063 0.000 2.175 235 M HA -0.118 4.361 4.480 -0.000 0.000 0.264 235 M C 2.051 178.355 176.300 0.007 0.000 1.063 235 M CA 1.451 56.772 55.300 0.034 0.000 1.119 235 M CB -0.334 32.268 32.600 0.004 0.000 1.377 235 M HN 0.309 nan 8.290 nan 0.000 0.415 236 K N -0.599 119.776 120.400 -0.041 0.000 2.209 236 K HA -0.125 4.195 4.320 -0.000 0.000 0.204 236 K C 1.357 177.847 176.600 -0.184 0.000 1.048 236 K CA 0.823 57.031 56.287 -0.131 0.000 0.940 236 K CB -0.125 32.247 32.500 -0.214 0.000 0.729 236 K HN 0.487 nan 8.250 nan 0.000 0.451 237 H N 0.730 119.795 119.070 -0.009 0.000 2.526 237 H HA 0.111 4.666 4.556 -0.000 0.000 0.274 237 H C -0.224 175.142 175.328 0.064 0.000 0.999 237 H CA 0.036 56.117 56.048 0.056 0.000 1.157 237 H CB 0.169 30.028 29.762 0.163 0.000 1.407 237 H HN 0.206 nan 8.280 nan 0.000 0.568 238 N N 1.175 119.939 118.700 0.106 0.000 2.696 238 N HA -0.153 4.587 4.740 -0.000 0.000 0.256 238 N C 0.282 175.849 175.510 0.096 0.000 1.031 238 N CA 0.785 53.881 53.050 0.077 0.000 0.730 238 N CB -1.633 36.882 38.487 0.046 0.000 0.894 238 N HN 0.223 nan 8.380 nan 0.000 0.544 239 V N -2.347 117.635 119.914 0.113 0.000 3.134 239 V HA 0.350 4.470 4.120 -0.000 0.000 0.313 239 V C 1.344 177.470 176.094 0.054 0.000 1.069 239 V CA -0.343 62.011 62.300 0.091 0.000 1.048 239 V CB 1.608 33.500 31.823 0.114 0.000 1.119 239 V HN 0.043 nan 8.190 nan 0.000 0.461 240 Q N 1.119 120.935 119.800 0.028 0.000 2.408 240 Q HA 0.495 4.835 4.340 -0.000 0.000 0.205 240 Q C 0.667 176.686 176.000 0.032 0.000 0.919 240 Q CA 0.980 56.797 55.803 0.023 0.000 0.932 240 Q CB 0.652 29.392 28.738 0.004 0.000 1.058 240 Q HN 1.199 nan 8.270 nan 0.000 0.517 241 G N -0.799 108.018 108.800 0.029 0.000 2.547 241 G HA2 0.603 4.563 3.960 -0.000 0.000 0.291 241 G HA3 0.603 4.563 3.960 -0.000 0.000 0.291 241 G C -1.701 173.218 174.900 0.032 0.000 1.471 241 G CA -0.745 44.370 45.100 0.025 0.000 0.798 241 G HN 0.014 nan 8.290 nan 0.000 0.504 242 I N 0.418 120.969 120.570 -0.032 0.000 2.533 242 I HA 0.396 4.566 4.170 -0.000 0.000 0.290 242 I C -0.547 175.614 176.117 0.074 0.000 1.056 242 I CA -1.128 60.187 61.300 0.025 0.000 1.057 242 I CB 2.544 40.551 38.000 0.013 0.000 1.240 242 I HN 0.190 nan 8.210 nan 0.000 0.423 243 V N 6.965 126.951 119.914 0.121 0.000 2.294 243 V HA 0.214 4.334 4.120 -0.000 0.000 0.272 243 V C 0.233 176.373 176.094 0.076 0.000 1.027 243 V CA -0.684 61.700 62.300 0.140 0.000 0.823 243 V CB 1.349 33.172 31.823 -0.000 0.000 1.030 243 V HN 0.400 nan 8.190 nan 0.000 0.457 244 V N 4.942 124.911 119.914 0.091 0.000 2.529 244 V HA 0.430 4.550 4.120 -0.000 0.000 0.292 244 V C 0.504 176.636 176.094 0.063 0.000 1.028 244 V CA 0.782 63.122 62.300 0.067 0.000 1.074 244 V CB 1.104 32.964 31.823 0.062 0.000 0.958 244 V HN 0.974 nan 8.190 nan 0.000 0.481 245 S N 3.420 119.150 115.700 0.050 0.000 2.565 245 S HA 0.417 4.887 4.470 -0.000 0.000 0.274 245 S C -0.394 174.243 174.600 0.062 0.000 1.144 245 S CA -0.474 57.754 58.200 0.047 0.000 0.849 245 S CB 1.489 64.699 63.200 0.017 0.000 1.103 245 S HN 0.883 nan 8.310 nan 0.000 0.455 246 N N 1.482 120.227 118.700 0.075 0.000 2.282 246 N HA 0.238 4.977 4.740 -0.000 0.000 0.240 246 N C -0.047 175.567 175.510 0.172 0.000 1.182 246 N CA -0.023 53.086 53.050 0.099 0.000 0.874 246 N CB -0.394 38.138 38.487 0.075 0.000 1.126 246 N HN 0.869 nan 8.380 nan 0.000 0.516 247 H N 0.286 119.370 119.070 0.025 0.000 2.862 247 H HA -0.131 4.425 4.556 -0.000 0.000 0.290 247 H C 1.171 176.520 175.328 0.034 0.000 1.211 247 H CA 0.729 56.791 56.048 0.023 0.000 1.140 247 H CB -1.355 28.423 29.762 0.027 0.000 1.341 247 H HN 0.650 nan 8.280 nan 0.000 0.392 248 G N -0.706 108.159 108.800 0.108 0.000 2.258 248 G HA2 -0.070 3.890 3.960 -0.000 0.000 0.274 248 G HA3 -0.070 3.890 3.960 -0.000 0.000 0.274 248 G C 1.475 176.496 174.900 0.202 0.000 1.021 248 G CA 1.224 46.399 45.100 0.124 0.000 0.798 248 G HN 1.837 nan 8.290 nan 0.000 0.507 249 G N -1.364 107.539 108.800 0.171 0.000 2.179 249 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.257 249 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.257 249 G C 0.911 175.884 174.900 0.122 0.000 1.010 249 G CA 1.224 46.420 45.100 0.160 0.000 0.736 249 G HN 1.017 nan 8.290 nan 0.000 0.513 250 R N -1.050 119.525 120.500 0.125 0.000 2.312 250 R HA 0.218 4.557 4.340 -0.000 0.000 0.205 250 R C 2.030 178.321 176.300 -0.015 0.000 0.904 250 R CA 0.605 56.741 56.100 0.060 0.000 1.052 250 R CB 0.085 30.459 30.300 0.123 0.000 1.014 250 R HN 0.404 nan 8.270 nan 0.000 0.503 251 Q N 0.194 119.979 119.800 -0.025 0.000 2.991 251 Q HA 0.213 4.553 4.340 -0.000 0.000 0.226 251 Q C 0.209 176.191 176.000 -0.030 0.000 1.132 251 Q CA -0.294 55.457 55.803 -0.087 0.000 0.378 251 Q CB -0.226 28.416 28.738 -0.159 0.000 5.333 251 Q HN 0.127 nan 8.270 nan 0.000 0.348 252 L N 3.281 124.497 121.223 -0.012 0.000 2.315 252 L HA 0.114 4.453 4.340 -0.000 0.000 0.283 252 L C -0.361 176.522 176.870 0.022 0.000 1.089 252 L CA -0.024 54.819 54.840 0.005 0.000 0.833 252 L CB 0.425 42.491 42.059 0.011 0.000 1.170 252 L HN 0.375 nan 8.230 nan 0.000 0.442 253 D N 3.387 123.800 120.400 0.023 0.000 2.354 253 D HA 0.112 4.752 4.640 -0.000 0.000 0.247 253 D C 0.213 176.533 176.300 0.034 0.000 1.138 253 D CA 0.302 54.323 54.000 0.036 0.000 0.958 253 D CB 0.738 41.558 40.800 0.034 0.000 1.144 253 D HN 0.614 nan 8.370 nan 0.000 0.458 254 E N -1.392 118.832 120.200 0.040 0.000 2.868 254 E HA -0.167 4.183 4.350 -0.000 0.000 0.278 254 E C -0.032 176.586 176.600 0.030 0.000 1.009 254 E CA 0.303 56.724 56.400 0.034 0.000 0.856 254 E CB -2.195 27.523 29.700 0.029 0.000 1.428 254 E HN 0.309 nan 8.360 nan 0.000 0.423 255 V N -3.151 116.783 119.914 0.033 0.000 3.234 255 V HA 0.611 4.731 4.120 -0.000 0.000 0.317 255 V C 0.936 177.045 176.094 0.025 0.000 1.081 255 V CA -0.742 61.576 62.300 0.030 0.000 1.037 255 V CB 1.916 33.760 31.823 0.035 0.000 1.148 255 V HN 0.086 nan 8.190 nan 0.000 0.453 256 S N 0.919 116.631 115.700 0.019 0.000 2.576 256 S HA 0.526 4.996 4.470 -0.000 0.000 0.272 256 S C 0.450 175.050 174.600 -0.000 0.000 1.352 256 S CA 0.122 58.326 58.200 0.007 0.000 1.021 256 S CB 0.734 63.935 63.200 0.003 0.000 0.887 256 S HN 1.459 nan 8.310 nan 0.000 0.542 257 A N 1.800 124.607 122.820 -0.022 0.000 2.425 257 A HA 0.329 4.649 4.320 -0.000 0.000 0.249 257 A C 1.492 179.038 177.584 -0.064 0.000 1.084 257 A CA -0.047 51.963 52.037 -0.044 0.000 0.781 257 A CB -0.022 18.929 19.000 -0.083 0.000 1.019 257 A HN 0.967 nan 8.150 nan 0.000 0.490 258 S N 2.330 117.999 115.700 -0.051 0.000 2.387 258 S HA -0.231 4.239 4.470 -0.000 0.000 0.230 258 S C 1.645 176.184 174.600 -0.103 0.000 1.035 258 S CA 1.621 59.797 58.200 -0.039 0.000 1.014 258 S CB -0.583 62.624 63.200 0.012 0.000 0.836 258 S HN 0.846 nan 8.310 nan 0.000 0.466 259 I N 2.543 122.953 120.570 -0.266 0.000 2.493 259 I HA -0.090 4.080 4.170 -0.000 0.000 0.254 259 I C 1.287 177.266 176.117 -0.229 0.000 1.160 259 I CA 1.234 62.298 61.300 -0.394 0.000 1.445 259 I CB -0.395 36.965 38.000 -1.067 0.000 1.086 259 I HN 0.101 nan 8.210 nan 0.000 0.433 260 D N 0.426 120.723 120.400 -0.170 0.000 2.183 260 D HA 0.069 4.709 4.640 -0.000 0.000 0.205 260 D C 2.237 178.511 176.300 -0.043 0.000 0.962 260 D CA 1.243 55.188 54.000 -0.092 0.000 0.849 260 D CB -0.133 40.623 40.800 -0.072 0.000 0.978 260 D HN 0.406 nan 8.370 nan 0.000 0.488 261 A N 1.230 124.030 122.820 -0.035 0.000 2.015 261 A HA -0.084 4.236 4.320 -0.000 0.000 0.219 261 A C 2.212 179.798 177.584 0.004 0.000 1.163 261 A CA 0.499 52.533 52.037 -0.005 0.000 0.646 261 A CB -0.687 18.317 19.000 0.006 0.000 0.806 261 A HN 0.224 nan 8.150 nan 0.000 0.448 262 L N -0.408 120.812 121.223 -0.005 0.000 2.021 262 L HA -0.289 4.050 4.340 -0.000 0.000 0.215 262 L C 2.832 179.714 176.870 0.021 0.000 1.074 262 L CA 1.996 56.843 54.840 0.013 0.000 0.760 262 L CB -0.429 41.635 42.059 0.009 0.000 0.889 262 L HN 0.476 nan 8.230 nan 0.000 0.433 263 R N -0.043 120.469 120.500 0.020 0.000 2.094 263 R HA -0.259 4.081 4.340 -0.000 0.000 0.239 263 R C 2.059 178.376 176.300 0.028 0.000 1.137 263 R CA 2.131 58.253 56.100 0.037 0.000 0.943 263 R CB -0.632 29.699 30.300 0.051 0.000 0.850 263 R HN 0.645 nan 8.270 nan 0.000 0.433 264 E N 0.777 120.989 120.200 0.022 0.000 2.204 264 E HA -0.100 4.250 4.350 -0.000 0.000 0.194 264 E C 1.878 178.488 176.600 0.017 0.000 0.989 264 E CA 1.117 57.527 56.400 0.017 0.000 0.824 264 E CB -0.131 29.578 29.700 0.016 0.000 0.756 264 E HN 0.090 nan 8.360 nan 0.000 0.477 265 V N 1.166 121.093 119.914 0.020 0.000 2.358 265 V HA -0.202 3.917 4.120 -0.000 0.000 0.246 265 V C 2.431 178.533 176.094 0.014 0.000 1.047 265 V CA 1.302 63.614 62.300 0.021 0.000 1.035 265 V CB -0.030 31.809 31.823 0.027 0.000 0.658 265 V HN 0.215 nan 8.190 nan 0.000 0.452 266 V N 0.308 120.231 119.914 0.015 0.000 2.343 266 V HA -0.251 3.869 4.120 -0.000 0.000 0.247 266 V C 2.694 178.793 176.094 0.008 0.000 1.051 266 V CA 2.059 64.366 62.300 0.012 0.000 1.036 266 V CB -0.961 30.876 31.823 0.023 0.000 0.654 266 V HN 0.561 nan 8.190 nan 0.000 0.451 267 A N -0.333 122.492 122.820 0.008 0.000 1.972 267 A HA -0.081 4.239 4.320 -0.000 0.000 0.219 267 A C 2.356 179.938 177.584 -0.003 0.000 1.169 267 A CA 2.004 54.041 52.037 0.000 0.000 0.635 267 A CB -0.591 18.408 19.000 -0.002 0.000 0.810 267 A HN 0.572 nan 8.150 nan 0.000 0.446 268 A N -0.811 122.009 122.820 -0.000 0.000 1.930 268 A HA 0.109 4.429 4.320 -0.000 0.000 0.215 268 A C 2.130 179.711 177.584 -0.005 0.000 1.176 268 A CA 1.475 53.510 52.037 -0.004 0.000 0.632 268 A CB -0.670 18.330 19.000 0.000 0.000 0.819 268 A HN 0.345 nan 8.150 nan 0.000 0.445 269 V N -0.216 119.697 119.914 -0.002 0.000 2.667 269 V HA -0.163 3.957 4.120 -0.000 0.000 0.252 269 V C 0.887 176.977 176.094 -0.006 0.000 1.065 269 V CA 1.531 63.828 62.300 -0.005 0.000 1.083 269 V CB -0.940 30.879 31.823 -0.007 0.000 0.692 269 V HN 0.699 nan 8.190 nan 0.000 0.468 270 K N -0.153 120.243 120.400 -0.005 0.000 3.012 270 K HA -0.277 4.043 4.320 -0.000 0.000 0.259 270 K C 1.045 177.643 176.600 -0.003 0.000 0.989 270 K CA 0.374 56.658 56.287 -0.005 0.000 0.728 270 K CB -1.938 30.557 32.500 -0.008 0.000 1.260 270 K HN 0.815 nan 8.250 nan 0.000 0.480 271 G N 0.173 108.971 108.800 -0.003 0.000 2.184 271 G HA2 -0.419 3.541 3.960 -0.000 0.000 0.264 271 G HA3 -0.419 3.541 3.960 -0.000 0.000 0.264 271 G C 0.765 175.665 174.900 0.001 0.000 0.975 271 G CA 0.956 46.056 45.100 -0.000 0.000 0.642 271 G HN 0.466 nan 8.290 nan 0.000 0.536 272 K N 0.284 120.683 120.400 -0.002 0.000 2.057 272 K HA 0.068 4.388 4.320 -0.000 0.000 0.207 272 K C 1.449 178.052 176.600 0.004 0.000 1.049 272 K CA 1.604 57.892 56.287 0.001 0.000 0.931 272 K CB -0.184 32.316 32.500 -0.000 0.000 0.714 272 K HN 0.881 nan 8.250 nan 0.000 0.440 273 I N -2.280 118.287 120.570 -0.006 0.000 3.074 273 I HA 0.339 4.509 4.170 -0.000 0.000 0.310 273 I C -1.271 174.816 176.117 -0.050 0.000 1.153 273 I CA -1.216 60.077 61.300 -0.011 0.000 0.993 273 I CB 2.040 40.036 38.000 -0.006 0.000 1.237 273 I HN -0.148 nan 8.210 nan 0.000 0.443 274 E N 2.097 122.251 120.200 -0.077 0.000 2.344 274 E HA 0.382 4.732 4.350 -0.000 0.000 0.270 274 E C -1.081 175.228 176.600 -0.484 0.000 1.021 274 E CA -0.490 55.786 56.400 -0.207 0.000 0.887 274 E CB 1.972 31.605 29.700 -0.112 0.000 0.997 274 E HN 0.350 nan 8.360 nan 0.000 0.429 275 V N 4.555 124.211 119.914 -0.430 0.000 2.448 275 V HA 0.320 4.440 4.120 -0.000 0.000 0.295 275 V C -0.785 175.105 176.094 -0.340 0.000 1.025 275 V CA -0.641 61.438 62.300 -0.368 0.000 0.859 275 V CB 0.245 31.999 31.823 -0.116 0.000 0.988 275 V HN 0.564 nan 8.190 nan 0.000 0.431 276 Y N 4.418 124.824 120.300 0.177 0.000 2.730 276 Y HA 0.922 5.471 4.550 -0.000 0.000 0.325 276 Y C 0.148 176.157 175.900 0.183 0.000 1.132 276 Y CA -1.354 56.889 58.100 0.238 0.000 1.206 276 Y CB 1.734 40.448 38.460 0.423 0.000 1.390 276 Y HN 0.688 nan 8.280 nan 0.000 0.555 277 M N 0.146 119.994 119.600 0.414 0.000 2.732 277 M HA 0.607 5.087 4.480 -0.000 0.000 0.272 277 M C -2.419 174.047 176.300 0.277 0.000 1.203 277 M CA -0.581 54.875 55.300 0.260 0.000 0.841 277 M CB 2.367 35.080 32.600 0.189 0.000 1.685 277 M HN 0.571 nan 8.290 nan 0.000 0.492 278 D N -0.512 119.998 120.400 0.183 0.000 2.615 278 D HA 0.784 5.424 4.640 -0.000 0.000 0.267 278 D C -0.441 175.933 176.300 0.124 0.000 1.236 278 D CA 0.162 54.257 54.000 0.159 0.000 0.839 278 D CB 1.475 42.343 40.800 0.114 0.000 1.380 278 D HN 1.735 nan 8.370 nan 0.000 0.433 279 G N -1.335 107.529 108.800 0.105 0.000 3.017 279 G HA2 0.478 4.437 3.960 -0.000 0.000 0.680 279 G HA3 0.478 4.437 3.960 -0.000 0.000 0.680 279 G C 0.753 175.761 174.900 0.179 0.000 1.179 279 G CA 0.481 45.639 45.100 0.096 0.000 1.142 279 G HN 1.856 nan 8.290 nan 0.000 0.489 280 G N -0.923 107.941 108.800 0.107 0.000 2.176 280 G HA2 -0.021 3.939 3.960 -0.000 0.000 0.253 280 G HA3 -0.021 3.939 3.960 -0.000 0.000 0.253 280 G C 0.668 175.606 174.900 0.063 0.000 0.979 280 G CA 0.499 45.688 45.100 0.147 0.000 0.641 280 G HN 1.912 nan 8.290 nan 0.000 0.530 281 V N 1.707 121.611 119.914 -0.016 0.000 2.446 281 V HA 0.423 4.543 4.120 -0.000 0.000 0.276 281 V C 1.335 177.317 176.094 -0.186 0.000 1.030 281 V CA 0.420 62.562 62.300 -0.264 0.000 1.033 281 V CB 1.126 32.863 31.823 -0.142 0.000 0.993 281 V HN 0.390 nan 8.190 nan 0.000 0.477 282 R N 2.022 122.395 120.500 -0.213 0.000 2.635 282 R HA 0.233 4.573 4.340 -0.000 0.000 0.241 282 R C 0.556 176.816 176.300 -0.068 0.000 0.941 282 R CA 0.087 56.148 56.100 -0.066 0.000 1.014 282 R CB 0.984 31.302 30.300 0.030 0.000 1.517 282 R HN 0.623 nan 8.270 nan 0.000 0.594 283 T N -1.691 112.777 114.554 -0.144 0.000 2.883 283 T HA 0.459 4.809 4.350 -0.000 0.000 0.296 283 T C 1.058 175.683 174.700 -0.125 0.000 1.117 283 T CA 0.065 62.106 62.100 -0.099 0.000 1.006 283 T CB 1.867 70.695 68.868 -0.068 0.000 1.191 283 T HN 0.143 nan 8.240 nan 0.000 0.508 284 G N 1.285 110.041 108.800 -0.074 0.000 2.574 284 G HA2 -0.311 3.648 3.960 -0.000 0.000 0.220 284 G HA3 -0.311 3.648 3.960 -0.000 0.000 0.220 284 G C 1.599 176.455 174.900 -0.074 0.000 1.173 284 G CA 2.322 47.385 45.100 -0.062 0.000 0.772 284 G HN 1.008 nan 8.290 nan 0.000 0.585 285 T N -1.162 113.351 114.554 -0.068 0.000 2.897 285 T HA -0.095 4.255 4.350 -0.000 0.000 0.271 285 T C 1.748 176.397 174.700 -0.085 0.000 1.084 285 T CA 1.759 63.828 62.100 -0.053 0.000 1.123 285 T CB -0.246 68.605 68.868 -0.027 0.000 0.865 285 T HN 0.244 nan 8.240 nan 0.000 0.496 286 D N 1.419 121.677 120.400 -0.237 0.000 2.097 286 D HA -0.047 4.593 4.640 -0.000 0.000 0.197 286 D C 2.406 178.576 176.300 -0.216 0.000 0.984 286 D CA 0.983 54.656 54.000 -0.546 0.000 0.826 286 D CB -0.540 39.568 40.800 -1.154 0.000 0.973 286 D HN 0.350 nan 8.370 nan 0.000 0.460 287 V N 1.814 121.631 119.914 -0.162 0.000 2.287 287 V HA -0.220 3.900 4.120 -0.000 0.000 0.248 287 V C 2.676 178.777 176.094 0.011 0.000 1.053 287 V CA 1.141 63.410 62.300 -0.051 0.000 1.027 287 V CB -0.554 31.230 31.823 -0.064 0.000 0.646 287 V HN 0.229 nan 8.190 nan 0.000 0.447 288 L N -0.274 120.947 121.223 -0.005 0.000 2.013 288 L HA -0.272 4.068 4.340 -0.000 0.000 0.212 288 L C 2.712 179.612 176.870 0.049 0.000 1.073 288 L CA 2.137 56.985 54.840 0.013 0.000 0.753 288 L CB -0.383 41.674 42.059 -0.003 0.000 0.890 288 L HN 0.366 nan 8.230 nan 0.000 0.432 289 K N -0.616 119.836 120.400 0.086 0.000 2.097 289 K HA -0.145 4.175 4.320 -0.000 0.000 0.206 289 K C 2.070 178.762 176.600 0.153 0.000 1.049 289 K CA 1.293 57.657 56.287 0.128 0.000 0.933 289 K CB -0.193 32.437 32.500 0.217 0.000 0.717 289 K HN 0.394 nan 8.250 nan 0.000 0.442 290 A N 1.331 124.280 122.820 0.216 0.000 1.902 290 A HA -0.118 4.202 4.320 -0.000 0.000 0.217 290 A C 2.103 179.762 177.584 0.125 0.000 1.181 290 A CA 1.208 53.361 52.037 0.192 0.000 0.623 290 A CB -0.562 18.582 19.000 0.240 0.000 0.818 290 A HN 0.142 nan 8.150 nan 0.000 0.443 291 L N -0.871 120.412 121.223 0.101 0.000 2.056 291 L HA -0.146 4.194 4.340 -0.000 0.000 0.207 291 L C 3.058 179.970 176.870 0.069 0.000 1.078 291 L CA 1.000 55.887 54.840 0.079 0.000 0.749 291 L CB -0.520 41.573 42.059 0.056 0.000 0.901 291 L HN 0.418 nan 8.230 nan 0.000 0.433 292 A N -0.469 122.390 122.820 0.064 0.000 1.972 292 A HA -0.143 4.176 4.320 -0.000 0.000 0.219 292 A C 1.978 179.612 177.584 0.083 0.000 1.169 292 A CA 1.256 53.330 52.037 0.061 0.000 0.635 292 A CB -0.407 18.619 19.000 0.043 0.000 0.810 292 A HN 0.280 nan 8.150 nan 0.000 0.446 293 L N -1.488 119.786 121.223 0.085 0.000 2.599 293 L HA 0.251 4.591 4.340 -0.000 0.000 0.230 293 L C 1.683 178.602 176.870 0.082 0.000 1.141 293 L CA 1.202 56.099 54.840 0.095 0.000 0.877 293 L CB -0.318 41.786 42.059 0.075 0.000 1.009 293 L HN 0.633 nan 8.230 nan 0.000 0.447 294 G N -1.999 106.845 108.800 0.074 0.000 2.229 294 G HA2 -0.143 3.817 3.960 -0.000 0.000 0.189 294 G HA3 -0.143 3.817 3.960 -0.000 0.000 0.189 294 G C 0.562 175.497 174.900 0.059 0.000 1.000 294 G CA -0.084 45.052 45.100 0.059 0.000 0.663 294 G HN 0.600 nan 8.290 nan 0.000 0.493 295 A N 0.045 122.914 122.820 0.083 0.000 2.407 295 A HA 0.740 5.060 4.320 -0.000 0.000 0.248 295 A C 1.272 178.935 177.584 0.131 0.000 1.082 295 A CA 1.109 53.212 52.037 0.110 0.000 0.785 295 A CB 0.600 19.694 19.000 0.157 0.000 1.020 295 A HN 0.514 nan 8.150 nan 0.000 0.489 296 R N 0.184 120.792 120.500 0.180 0.000 2.127 296 R HA 0.073 4.413 4.340 -0.000 0.000 0.217 296 R C 0.433 176.890 176.300 0.262 0.000 1.074 296 R CA 1.693 57.933 56.100 0.233 0.000 0.991 296 R CB -0.704 29.783 30.300 0.311 0.000 0.895 296 R HN 1.287 nan 8.270 nan 0.000 0.450 297 C N -1.818 117.681 119.300 0.331 0.000 3.216 297 C HA 0.627 5.087 4.460 -0.000 0.000 0.346 297 C C -1.162 173.919 174.990 0.152 0.000 1.384 297 C CA -1.531 57.569 59.018 0.136 0.000 1.208 297 C CB 0.109 27.827 27.740 -0.037 0.000 1.483 297 C HN 0.322 nan 8.230 nan 0.000 0.453 298 I N -1.089 119.464 120.570 -0.028 0.000 2.957 298 I HA 0.974 5.144 4.170 -0.000 0.000 0.310 298 I C -1.158 174.850 176.117 -0.181 0.000 1.063 298 I CA -0.891 60.444 61.300 0.058 0.000 1.033 298 I CB 1.313 39.352 38.000 0.064 0.000 1.230 298 I HN 0.632 nan 8.210 nan 0.000 0.447 299 F N 3.132 123.056 119.950 -0.043 0.000 2.546 299 F HA 0.711 5.238 4.527 -0.000 0.000 0.320 299 F C -0.521 175.221 175.800 -0.097 0.000 1.076 299 F CA -0.656 57.285 58.000 -0.099 0.000 0.928 299 F CB 1.923 40.861 39.000 -0.104 0.000 1.189 299 F HN 0.302 nan 8.300 nan 0.000 0.465 300 L N 1.743 122.976 121.223 0.017 0.000 2.317 300 L HA 0.628 4.968 4.340 -0.000 0.000 0.281 300 L C 0.685 177.499 176.870 -0.093 0.000 1.024 300 L CA -0.316 54.476 54.840 -0.081 0.000 0.810 300 L CB 1.551 43.512 42.059 -0.163 0.000 1.240 300 L HN 0.880 nan 8.230 nan 0.000 0.427 301 G N 1.565 110.272 108.800 -0.156 0.000 2.543 301 G HA2 0.075 4.034 3.960 -0.000 0.000 0.221 301 G HA3 0.075 4.034 3.960 -0.000 0.000 0.221 301 G C 1.240 175.953 174.900 -0.311 0.000 1.902 301 G CA -0.175 44.819 45.100 -0.175 0.000 0.838 301 G HN 0.581 nan 8.290 nan 0.000 0.650 302 R N 1.173 121.415 120.500 -0.429 0.000 2.103 302 R HA -0.081 4.258 4.340 -0.000 0.000 0.242 302 R C -0.090 175.450 176.300 -1.266 0.000 1.142 302 R CA 1.779 57.438 56.100 -0.736 0.000 0.960 302 R CB -1.191 28.695 30.300 -0.690 0.000 0.858 302 R HN 0.294 nan 8.270 nan 0.000 0.439 303 P HA -0.203 nan 4.420 nan 0.000 0.216 303 P C 1.101 178.133 177.300 -0.448 0.000 1.154 303 P CA 1.257 63.816 63.100 -0.902 0.000 0.865 303 P CB -0.059 31.347 31.700 -0.490 0.000 0.789 304 I N -1.553 118.780 120.570 -0.396 0.000 2.226 304 I HA -0.182 3.988 4.170 -0.000 0.000 0.245 304 I C 2.265 178.231 176.117 -0.252 0.000 1.100 304 I CA 1.561 62.683 61.300 -0.297 0.000 1.374 304 I CB -1.549 36.289 38.000 -0.270 0.000 1.057 304 I HN 0.014 nan 8.210 nan 0.000 0.413 305 L N -1.269 119.793 121.223 -0.268 0.000 2.141 305 L HA -0.172 4.168 4.340 -0.000 0.000 0.209 305 L C 2.587 179.561 176.870 0.173 0.000 1.094 305 L CA 0.880 55.659 54.840 -0.101 0.000 0.763 305 L CB -0.626 41.392 42.059 -0.069 0.000 0.908 305 L HN 0.270 nan 8.230 nan 0.000 0.437 306 W N 0.675 122.037 121.300 0.103 0.000 2.358 306 W HA -0.026 4.634 4.660 -0.000 0.000 0.303 306 W C 2.488 179.144 176.519 0.228 0.000 1.208 306 W CA 0.981 58.466 57.345 0.234 0.000 1.274 306 W CB -1.581 28.044 29.460 0.276 0.000 1.138 306 W HN 0.148 nan 8.180 nan 0.000 0.515 307 G N 0.688 109.637 108.800 0.248 0.000 2.459 307 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.217 307 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.217 307 G C 1.708 176.644 174.900 0.059 0.000 1.183 307 G CA 1.133 46.264 45.100 0.052 0.000 0.776 307 G HN 0.168 nan 8.290 nan 0.000 0.552 308 L N 0.694 121.917 121.223 0.001 0.000 2.012 308 L HA -0.146 4.194 4.340 -0.000 0.000 0.210 308 L C 3.468 180.425 176.870 0.146 0.000 1.073 308 L CA 1.222 56.043 54.840 -0.033 0.000 0.748 308 L CB -0.491 41.593 42.059 0.042 0.000 0.891 308 L HN 0.333 nan 8.230 nan 0.000 0.431 309 A N -0.994 122.009 122.820 0.305 0.000 1.940 309 A HA -0.242 4.078 4.320 -0.000 0.000 0.219 309 A C 2.357 180.181 177.584 0.399 0.000 1.176 309 A CA 2.044 54.326 52.037 0.409 0.000 0.631 309 A CB -1.046 18.198 19.000 0.408 0.000 0.814 309 A HN 0.576 nan 8.150 nan 0.000 0.446 310 C N -1.494 118.006 119.300 0.334 0.000 2.518 310 C HA 0.117 4.577 4.460 -0.000 0.000 0.279 310 C C 1.744 176.817 174.990 0.139 0.000 1.279 310 C CA 1.136 60.336 59.018 0.303 0.000 1.703 310 C CB -0.641 27.269 27.740 0.283 0.000 2.072 310 C HN 0.603 nan 8.230 nan 0.000 0.487 311 K N -0.205 120.152 120.400 -0.072 0.000 2.734 311 K HA 0.362 4.682 4.320 -0.000 0.000 0.200 311 K C 0.821 176.905 176.600 -0.861 0.000 1.120 311 K CA 0.522 56.621 56.287 -0.313 0.000 1.067 311 K CB 0.720 33.158 32.500 -0.104 0.000 0.771 311 K HN 0.437 nan 8.250 nan 0.000 0.481 312 G N 2.672 110.544 108.800 -1.546 0.000 2.634 312 G HA2 -0.448 3.512 3.960 -0.000 0.000 0.309 312 G HA3 -0.448 3.512 3.960 -0.000 0.000 0.309 312 G C 0.895 175.309 174.900 -0.809 0.000 1.265 312 G CA 0.794 44.684 45.100 -2.016 0.000 0.998 312 G HN 0.448 nan 8.290 nan 0.000 0.551 313 E N -0.064 119.799 120.200 -0.562 0.000 2.070 313 E HA -0.199 4.150 4.350 -0.000 0.000 0.197 313 E C 2.025 178.483 176.600 -0.236 0.000 1.004 313 E CA 1.763 57.992 56.400 -0.283 0.000 0.805 313 E CB -0.251 29.354 29.700 -0.159 0.000 0.744 313 E HN 0.532 nan 8.360 nan 0.000 0.451 314 D N -0.516 119.752 120.400 -0.221 0.000 2.178 314 D HA -0.121 4.519 4.640 -0.000 0.000 0.201 314 D C 1.786 178.010 176.300 -0.126 0.000 0.980 314 D CA 1.149 55.064 54.000 -0.141 0.000 0.842 314 D CB -0.433 40.307 40.800 -0.100 0.000 0.948 314 D HN 0.372 nan 8.370 nan 0.000 0.472 315 G N 0.995 109.694 108.800 -0.168 0.000 2.414 315 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.215 315 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.215 315 G C 1.903 176.671 174.900 -0.221 0.000 1.188 315 G CA 0.607 45.664 45.100 -0.071 0.000 0.783 315 G HN 0.217 nan 8.290 nan 0.000 0.537 316 V N 1.102 120.872 119.914 -0.240 0.000 2.332 316 V HA -0.167 3.953 4.120 -0.000 0.000 0.248 316 V C 2.708 178.651 176.094 -0.251 0.000 1.055 316 V CA 2.311 64.454 62.300 -0.263 0.000 1.038 316 V CB -0.391 31.282 31.823 -0.249 0.000 0.651 316 V HN 0.367 nan 8.190 nan 0.000 0.450 317 K N 0.566 120.845 120.400 -0.202 0.000 2.097 317 K HA -0.203 4.117 4.320 -0.000 0.000 0.206 317 K C 2.097 178.600 176.600 -0.161 0.000 1.049 317 K CA 1.807 57.996 56.287 -0.164 0.000 0.933 317 K CB -0.355 32.070 32.500 -0.125 0.000 0.717 317 K HN 0.538 nan 8.250 nan 0.000 0.442 318 E N -0.602 119.500 120.200 -0.164 0.000 2.072 318 E HA -0.129 4.220 4.350 -0.000 0.000 0.191 318 E C 1.785 178.233 176.600 -0.253 0.000 0.985 318 E CA 1.182 57.503 56.400 -0.131 0.000 0.801 318 E CB 0.113 29.824 29.700 0.018 0.000 0.750 318 E HN 0.105 nan 8.360 nan 0.000 0.452 319 V N 1.255 120.885 119.914 -0.473 0.000 2.343 319 V HA -0.281 3.839 4.120 -0.000 0.000 0.247 319 V C 2.344 178.278 176.094 -0.266 0.000 1.051 319 V CA 1.492 63.497 62.300 -0.492 0.000 1.036 319 V CB -0.400 31.094 31.823 -0.548 0.000 0.654 319 V HN 0.321 nan 8.190 nan 0.000 0.451 320 L N -0.357 120.727 121.223 -0.232 0.000 2.046 320 L HA -0.167 4.172 4.340 -0.000 0.000 0.208 320 L C 2.388 179.178 176.870 -0.134 0.000 1.077 320 L CA 1.562 56.296 54.840 -0.177 0.000 0.747 320 L CB -0.776 41.179 42.059 -0.173 0.000 0.896 320 L HN 0.334 nan 8.230 nan 0.000 0.432 321 D N 0.267 120.594 120.400 -0.121 0.000 2.117 321 D HA -0.137 4.503 4.640 -0.000 0.000 0.198 321 D C 2.306 178.564 176.300 -0.069 0.000 0.982 321 D CA 1.229 55.177 54.000 -0.087 0.000 0.828 321 D CB -0.044 40.712 40.800 -0.073 0.000 0.967 321 D HN 0.313 nan 8.370 nan 0.000 0.464 322 I N 0.670 121.199 120.570 -0.069 0.000 2.142 322 I HA -0.221 3.948 4.170 -0.000 0.000 0.240 322 I C 2.586 178.679 176.117 -0.040 0.000 1.078 322 I CA 0.660 61.939 61.300 -0.036 0.000 1.343 322 I CB -0.142 37.854 38.000 -0.007 0.000 1.046 322 I HN 0.011 nan 8.210 nan 0.000 0.405 323 L N 0.277 121.460 121.223 -0.067 0.000 2.083 323 L HA -0.226 4.113 4.340 -0.000 0.000 0.209 323 L C 2.623 179.462 176.870 -0.051 0.000 1.083 323 L CA 1.782 56.583 54.840 -0.066 0.000 0.752 323 L CB -0.532 41.469 42.059 -0.097 0.000 0.899 323 L HN 0.327 nan 8.230 nan 0.000 0.433 324 T N -0.255 114.265 114.554 -0.056 0.000 2.746 324 T HA -0.163 4.187 4.350 -0.000 0.000 0.267 324 T C 1.893 176.596 174.700 0.005 0.000 1.039 324 T CA 1.279 63.359 62.100 -0.033 0.000 1.142 324 T CB -0.218 68.622 68.868 -0.047 0.000 0.866 324 T HN 0.496 nan 8.240 nan 0.000 0.444 325 A N 1.647 124.459 122.820 -0.014 0.000 1.902 325 A HA -0.154 4.166 4.320 -0.000 0.000 0.217 325 A C 2.203 179.812 177.584 0.042 0.000 1.181 325 A CA 1.616 53.651 52.037 -0.004 0.000 0.623 325 A CB -0.510 18.471 19.000 -0.032 0.000 0.818 325 A HN 0.585 nan 8.150 nan 0.000 0.443 326 E N -0.394 119.817 120.200 0.019 0.000 2.072 326 E HA -0.126 4.224 4.350 -0.000 0.000 0.191 326 E C 2.021 178.637 176.600 0.027 0.000 0.985 326 E CA 0.866 57.278 56.400 0.020 0.000 0.801 326 E CB -0.270 29.428 29.700 -0.004 0.000 0.750 326 E HN 0.608 nan 8.360 nan 0.000 0.452 327 L N 1.280 122.514 121.223 0.019 0.000 2.017 327 L HA -0.213 4.127 4.340 -0.000 0.000 0.208 327 L C 2.730 179.620 176.870 0.033 0.000 1.073 327 L CA 1.581 56.426 54.840 0.009 0.000 0.745 327 L CB -0.465 41.591 42.059 -0.005 0.000 0.894 327 L HN 0.332 nan 8.230 nan 0.000 0.432 328 H N 0.507 119.564 119.070 -0.022 0.000 2.387 328 H HA -0.256 4.300 4.556 -0.000 0.000 0.299 328 H C 2.343 177.667 175.328 -0.006 0.000 1.099 328 H CA 2.239 58.278 56.048 -0.015 0.000 1.315 328 H CB 0.060 29.812 29.762 -0.017 0.000 1.380 328 H HN 0.325 nan 8.280 nan 0.000 0.513 329 R N 0.323 120.925 120.500 0.171 0.000 2.062 329 R HA -0.098 4.242 4.340 -0.000 0.000 0.229 329 R C 3.011 179.335 176.300 0.041 0.000 1.128 329 R CA 1.749 57.919 56.100 0.117 0.000 0.960 329 R CB -0.586 29.769 30.300 0.091 0.000 0.855 329 R HN 0.493 nan 8.270 nan 0.000 0.432 330 C N -0.479 118.833 119.300 0.020 0.000 2.432 330 C HA 0.137 4.597 4.460 -0.000 0.000 0.280 330 C C 2.497 177.475 174.990 -0.019 0.000 1.353 330 C CA 0.056 59.077 59.018 0.005 0.000 1.766 330 C CB -0.853 26.886 27.740 -0.002 0.000 1.924 330 C HN 0.489 nan 8.230 nan 0.000 0.509 331 M N 1.496 121.067 119.600 -0.048 0.000 2.132 331 M HA -0.106 4.374 4.480 -0.000 0.000 0.263 331 M C 2.514 178.766 176.300 -0.081 0.000 1.065 331 M CA 2.266 57.519 55.300 -0.078 0.000 1.122 331 M CB -0.706 31.821 32.600 -0.123 0.000 1.365 331 M HN 0.497 nan 8.290 nan 0.000 0.411 332 T N 1.052 115.547 114.554 -0.099 0.000 2.684 332 T HA -0.138 4.211 4.350 -0.000 0.000 0.267 332 T C 1.694 176.404 174.700 0.018 0.000 1.036 332 T CA 1.143 63.209 62.100 -0.057 0.000 1.148 332 T CB -0.232 68.617 68.868 -0.031 0.000 0.863 332 T HN 0.117 nan 8.240 nan 0.000 0.436 333 L N 1.746 122.995 121.223 0.044 0.000 2.056 333 L HA -0.016 4.324 4.340 -0.000 0.000 0.207 333 L C 2.753 179.671 176.870 0.081 0.000 1.078 333 L CA 1.781 56.692 54.840 0.118 0.000 0.749 333 L CB -1.354 40.774 42.059 0.116 0.000 0.901 333 L HN 0.402 nan 8.230 nan 0.000 0.433 334 S N -1.357 114.332 115.700 -0.017 0.000 2.527 334 S HA 0.200 4.670 4.470 -0.000 0.000 0.222 334 S C 1.434 175.961 174.600 -0.121 0.000 0.985 334 S CA 0.423 58.558 58.200 -0.109 0.000 0.921 334 S CB -0.071 63.080 63.200 -0.081 0.000 0.772 334 S HN 0.544 nan 8.310 nan 0.000 0.529 335 G N 0.090 108.855 108.800 -0.058 0.000 2.164 335 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.212 335 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.212 335 G C -0.173 174.701 174.900 -0.043 0.000 1.031 335 G CA -0.367 44.706 45.100 -0.045 0.000 0.730 335 G HN 0.617 nan 8.290 nan 0.000 0.501 336 C N 1.165 120.436 119.300 -0.049 0.000 2.258 336 C HA 0.469 4.929 4.460 -0.000 0.000 0.321 336 C C 1.575 176.531 174.990 -0.057 0.000 1.168 336 C CA -0.513 58.478 59.018 -0.045 0.000 1.531 336 C CB 1.161 28.875 27.740 -0.043 0.000 2.095 336 C HN 0.608 nan 8.230 nan 0.000 0.449 337 Q N 2.186 121.961 119.800 -0.043 0.000 2.167 337 Q HA -0.072 4.268 4.340 -0.000 0.000 0.202 337 Q C 0.918 176.889 176.000 -0.048 0.000 0.970 337 Q CA 1.476 57.251 55.803 -0.046 0.000 0.855 337 Q CB 0.342 29.065 28.738 -0.025 0.000 0.911 337 Q HN 0.897 nan 8.270 nan 0.000 0.438 338 S N -3.091 112.589 115.700 -0.034 0.000 2.638 338 S HA 0.341 4.811 4.470 -0.000 0.000 0.274 338 S C 0.781 175.371 174.600 -0.017 0.000 1.157 338 S CA -0.362 57.823 58.200 -0.025 0.000 0.826 338 S CB 1.203 64.396 63.200 -0.011 0.000 1.139 338 S HN -0.120 nan 8.310 nan 0.000 0.474 339 V N 1.335 121.244 119.914 -0.008 0.000 2.392 339 V HA -0.155 3.965 4.120 -0.000 0.000 0.249 339 V C 2.952 179.053 176.094 0.011 0.000 1.059 339 V CA 2.573 64.875 62.300 0.003 0.000 1.051 339 V CB -1.560 30.270 31.823 0.012 0.000 0.658 339 V HN 1.016 nan 8.190 nan 0.000 0.455 340 A N -0.700 122.126 122.820 0.011 0.000 2.070 340 A HA -0.185 4.134 4.320 -0.000 0.000 0.220 340 A C 2.042 179.632 177.584 0.010 0.000 1.159 340 A CA 1.452 53.498 52.037 0.014 0.000 0.656 340 A CB -0.353 18.654 19.000 0.013 0.000 0.800 340 A HN 0.653 nan 8.150 nan 0.000 0.453 341 E N -0.652 119.549 120.200 0.003 0.000 2.479 341 E HA 0.155 4.505 4.350 -0.000 0.000 0.193 341 E C -0.490 176.110 176.600 -0.000 0.000 1.049 341 E CA -0.248 56.151 56.400 -0.001 0.000 0.870 341 E CB 0.092 29.787 29.700 -0.009 0.000 0.944 341 E HN 0.617 nan 8.360 nan 0.000 0.492 342 I N 2.495 123.068 120.570 0.005 0.000 2.347 342 I HA 0.003 4.172 4.170 -0.000 0.000 0.294 342 I C 0.483 176.614 176.117 0.023 0.000 1.090 342 I CA -0.154 61.152 61.300 0.009 0.000 1.314 342 I CB 0.391 38.398 38.000 0.012 0.000 1.423 342 I HN -0.047 nan 8.210 nan 0.000 0.503 343 S N 7.307 123.022 115.700 0.026 0.000 2.677 343 S HA 0.566 5.036 4.470 -0.000 0.000 0.304 343 S C -1.930 172.712 174.600 0.069 0.000 1.108 343 S CA -1.426 56.801 58.200 0.044 0.000 0.944 343 S CB 2.064 65.287 63.200 0.037 0.000 1.127 343 S HN 0.372 nan 8.310 nan 0.000 0.511 344 P HA 0.006 nan 4.420 nan 0.000 0.231 344 P C 0.127 177.579 177.300 0.253 0.000 1.158 344 P CA 0.823 64.049 63.100 0.211 0.000 0.763 344 P CB -0.140 31.719 31.700 0.265 0.000 0.805 345 D N -0.360 120.127 120.400 0.145 0.000 2.264 345 D HA -0.087 4.553 4.640 -0.000 0.000 0.208 345 D C 1.748 178.087 176.300 0.065 0.000 0.966 345 D CA 0.543 54.615 54.000 0.119 0.000 0.864 345 D CB -0.559 40.277 40.800 0.059 0.000 0.933 345 D HN 0.119 nan 8.370 nan 0.000 0.499 346 L N 0.306 121.548 121.223 0.032 0.000 2.291 346 L HA 0.014 4.353 4.340 -0.000 0.000 0.214 346 L C 0.399 177.228 176.870 -0.067 0.000 1.120 346 L CA 0.694 55.520 54.840 -0.022 0.000 0.799 346 L CB 0.074 42.121 42.059 -0.019 0.000 0.925 346 L HN -0.112 nan 8.230 nan 0.000 0.446 347 I N 0.191 120.696 120.570 -0.109 0.000 2.353 347 I HA 0.172 4.342 4.170 -0.000 0.000 0.293 347 I C 0.296 176.117 176.117 -0.494 0.000 0.992 347 I CA -0.415 60.677 61.300 -0.347 0.000 1.268 347 I CB 0.986 38.645 38.000 -0.569 0.000 1.387 347 I HN 0.088 nan 8.210 nan 0.000 0.478 348 Q N 5.464 125.027 119.800 -0.394 0.000 2.307 348 Q HA 0.376 4.716 4.340 -0.000 0.000 0.259 348 Q C -1.394 174.384 176.000 -0.370 0.000 0.998 348 Q CA 0.357 56.008 55.803 -0.253 0.000 0.923 348 Q CB 0.432 29.093 28.738 -0.128 0.000 1.196 348 Q HN 0.345 nan 8.270 nan 0.000 0.416 349 F N 0.000 119.951 119.950 0.001 0.000 2.286 349 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 349 F CA 0.000 58.001 58.000 0.001 0.000 1.383 349 F CB 0.000 39.000 39.000 -0.000 0.000 1.145 349 F HN 0.000 nan 8.300 nan 0.000 0.574