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 1tz7_1_B DATA FIRST_RESID -1 DATA SEQUENCE SHMRLAGILL HVTSLPSPYG IGDLGKEAYR FLDFLKECGF SLWQVLPLNP DATA SEQUENCE TSLEAGNSPY SSNSLFAGNY VLIDPEELLE EDLIKERDLK RFPLGEALYE DATA SEQUENCE VVYEYKKELL EKAFKNFRRF ELLEDFLKEH SYWLRDYALY MAIKEEEGKE DATA SEQUENCE WYEWDEELKR REKEALKRVL NKLKGRFYFH VFVQFVFFKQ WEKLRRYARE DATA SEQUENCE RGISIVGDLP MYPSYSSADV WTNPELFKLD GDLKPLFVAG VPPDFFSKTG DATA SEQUENCE QLWGNPVYNW EEHEKEGFRW WIRRVLHNLK LFDFLRLDHF RGFEAYWEVP DATA SEQUENCE YGEETAVNGR WVKAPGKTLF KKLLSYFPKN PFIAEDLGFI TDEVRYLRET DATA SEQUENCE FKIPGSRVIE FAFYDKESEH LPHNVEENNV YYTSTHDLPP IRGWFENLGE DATA SEQUENCE ESRKRLFEYL GREIKEEKVN EELIRLVLIS RAKFAIIQMQ DLLNLGNEAR DATA SEQUENCE MNYPGRPFGN WRWRIKEDYT QKKEFIKKLL GIYGREV 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 S HA 0.000 nan 4.470 nan 0.000 0.327 -1 S C 0.000 174.551 174.600 -0.081 0.000 1.055 -1 S CA 0.000 58.028 58.200 -0.287 0.000 1.107 -1 S CB 0.000 63.188 63.200 -0.021 0.000 0.593 0 H N 1.112 120.191 119.070 0.014 0.000 4.810 0 H HA 0.141 4.694 4.556 -0.004 0.000 0.678 0 H C -1.111 174.234 175.328 0.027 0.000 1.936 0 H CA -0.424 55.633 56.048 0.016 0.000 1.575 0 H CB 0.122 29.892 29.762 0.014 0.000 3.692 0 H HN 0.861 nan 8.280 nan 0.000 0.505 1 M N 4.996 124.692 119.600 0.160 0.000 2.538 1 M HA 0.343 4.820 4.480 -0.004 0.000 0.327 1 M C -0.857 175.491 176.300 0.079 0.000 1.545 1 M CA 0.719 56.085 55.300 0.111 0.000 1.380 1 M CB -0.219 32.440 32.600 0.099 0.000 1.657 1 M HN 0.403 nan 8.290 nan 0.000 0.459 2 R N 5.100 125.655 120.500 0.093 0.000 2.507 2 R HA 0.562 4.899 4.340 -0.004 0.000 0.298 2 R C -1.754 174.602 176.300 0.093 0.000 1.087 2 R CA -0.607 55.538 56.100 0.076 0.000 0.917 2 R CB 1.168 31.491 30.300 0.039 0.000 1.173 2 R HN 0.627 nan 8.270 nan 0.000 0.472 3 L N 1.466 122.776 121.223 0.145 0.000 2.319 3 L HA 0.859 5.196 4.340 -0.004 0.000 0.267 3 L C -0.191 176.724 176.870 0.074 0.000 1.011 3 L CA -0.667 54.226 54.840 0.088 0.000 0.818 3 L CB 2.043 44.125 42.059 0.039 0.000 1.316 3 L HN 0.624 nan 8.230 nan 0.000 0.432 4 A N 0.140 122.999 122.820 0.064 0.000 2.413 4 A HA 0.988 5.305 4.320 -0.004 0.000 0.307 4 A C -0.420 177.355 177.584 0.318 0.000 1.087 4 A CA -0.054 52.079 52.037 0.161 0.000 0.750 4 A CB 1.723 20.793 19.000 0.116 0.000 1.296 4 A HN 0.771 nan 8.150 nan 0.000 0.423 5 G N -0.563 108.412 108.800 0.292 0.000 2.687 5 G HA2 0.606 4.564 3.960 -0.004 0.000 0.291 5 G HA3 0.606 4.564 3.960 -0.004 0.000 0.291 5 G C -1.566 173.274 174.900 -0.100 0.000 1.420 5 G CA -0.543 44.621 45.100 0.107 0.000 0.796 5 G HN 0.695 nan 8.290 nan 0.000 0.485 6 I N 0.270 120.767 120.570 -0.121 0.000 2.509 6 I HA 0.336 4.503 4.170 -0.004 0.000 0.293 6 I C -0.978 175.301 176.117 0.270 0.000 1.020 6 I CA -0.868 60.435 61.300 0.004 0.000 1.088 6 I CB 2.242 40.220 38.000 -0.037 0.000 1.267 6 I HN 0.329 nan 8.210 nan 0.000 0.430 7 L N 7.992 129.365 121.223 0.250 0.000 2.261 7 L HA 0.590 4.927 4.340 -0.004 0.000 0.289 7 L C -1.245 175.805 176.870 0.299 0.000 1.059 7 L CA -0.133 54.888 54.840 0.301 0.000 0.816 7 L CB 0.834 43.069 42.059 0.294 0.000 1.191 7 L HN 0.528 nan 8.230 nan 0.000 0.431 8 L N 5.146 126.594 121.223 0.376 0.000 2.639 8 L HA 0.403 4.740 4.340 -0.004 0.000 0.264 8 L C -1.125 175.984 176.870 0.398 0.000 0.948 8 L CA -0.377 54.646 54.840 0.304 0.000 0.912 8 L CB 1.096 43.149 42.059 -0.011 0.000 1.294 8 L HN 0.732 nan 8.230 nan 0.000 0.412 9 H N 2.904 122.099 119.070 0.208 0.000 2.690 9 H HA 0.277 4.831 4.556 -0.004 0.000 0.365 9 H C 0.886 176.309 175.328 0.158 0.000 1.142 9 H CA 0.568 56.709 56.048 0.153 0.000 1.417 9 H CB 1.430 31.272 29.762 0.132 0.000 1.446 9 H HN 0.485 nan 8.280 nan 0.000 0.599 10 V N 2.724 122.424 119.914 -0.356 0.000 2.380 10 V HA -0.315 3.803 4.120 -0.004 0.000 0.251 10 V C 2.435 178.340 176.094 -0.313 0.000 1.063 10 V CA 2.575 64.747 62.300 -0.212 0.000 1.055 10 V CB -1.199 30.549 31.823 -0.125 0.000 0.657 10 V HN 1.001 nan 8.190 nan 0.000 0.455 11 T N -2.750 111.486 114.554 -0.531 0.000 2.881 11 T HA -0.162 4.186 4.350 -0.004 0.000 0.270 11 T C 1.773 176.362 174.700 -0.184 0.000 1.068 11 T CA 1.653 63.605 62.100 -0.246 0.000 1.131 11 T CB -0.417 68.421 68.868 -0.050 0.000 0.871 11 T HN 0.426 nan 8.240 nan 0.000 0.479 12 S N 0.903 116.514 115.700 -0.149 0.000 2.561 12 S HA 0.306 4.773 4.470 -0.004 0.000 0.225 12 S C 0.718 175.097 174.600 -0.368 0.000 0.977 12 S CA -0.178 57.867 58.200 -0.259 0.000 0.926 12 S CB -0.555 62.578 63.200 -0.111 0.000 0.769 12 S HN 0.473 nan 8.310 nan 0.000 0.533 13 L N 3.202 124.257 121.223 -0.281 0.000 2.485 13 L HA 0.111 4.449 4.340 -0.004 0.000 0.275 13 L C -1.824 174.921 176.870 -0.208 0.000 1.207 13 L CA -1.274 53.410 54.840 -0.260 0.000 0.855 13 L CB 0.077 42.027 42.059 -0.182 0.000 1.114 13 L HN -0.036 nan 8.230 nan 0.000 0.485 14 P HA 0.087 nan 4.420 nan 0.000 0.220 14 P C -0.560 176.690 177.300 -0.084 0.000 1.778 14 P CA -0.199 62.826 63.100 -0.125 0.000 0.912 14 P CB 0.135 31.792 31.700 -0.072 0.000 1.861 15 S N 2.479 118.131 115.700 -0.079 0.000 2.603 15 S HA 0.265 4.732 4.470 -0.004 0.000 0.268 15 S C -1.407 173.135 174.600 -0.097 0.000 1.317 15 S CA -0.873 57.298 58.200 -0.048 0.000 1.012 15 S CB 0.261 63.473 63.200 0.020 0.000 0.926 15 S HN 0.213 nan 8.310 nan 0.000 0.539 16 P HA 0.141 nan 4.420 nan 0.000 0.249 16 P C -0.511 176.554 177.300 -0.391 0.000 1.229 16 P CA 0.538 63.408 63.100 -0.385 0.000 0.788 16 P CB -0.037 31.301 31.700 -0.603 0.000 1.072 17 Y N -0.521 119.880 120.300 0.167 0.000 2.736 17 Y HA 0.509 5.056 4.550 -0.004 0.000 0.293 17 Y C 1.721 177.693 175.900 0.121 0.000 1.062 17 Y CA -0.110 58.178 58.100 0.313 0.000 1.247 17 Y CB -0.020 38.627 38.460 0.312 0.000 1.200 17 Y HN 0.055 nan 8.280 nan 0.000 0.552 18 G N 0.336 109.158 108.800 0.038 0.000 2.217 18 G HA2 -0.287 3.670 3.960 -0.004 0.000 0.246 18 G HA3 -0.287 3.670 3.960 -0.004 0.000 0.246 18 G C -0.061 174.687 174.900 -0.252 0.000 0.990 18 G CA 0.253 45.178 45.100 -0.293 0.000 0.627 18 G HN 0.426 nan 8.290 nan 0.000 0.522 19 I N -0.515 119.962 120.570 -0.154 0.000 2.947 19 I HA 0.581 4.749 4.170 -0.004 0.000 0.301 19 I C 0.485 176.530 176.117 -0.120 0.000 1.453 19 I CA -0.397 60.776 61.300 -0.210 0.000 0.984 19 I CB 1.416 39.238 38.000 -0.297 0.000 1.333 19 I HN 0.407 nan 8.210 nan 0.000 0.475 20 G N 2.595 111.302 108.800 -0.154 0.000 2.491 20 G HA2 0.452 4.410 3.960 -0.004 0.000 0.242 20 G HA3 0.452 4.410 3.960 -0.004 0.000 0.242 20 G C -1.166 173.696 174.900 -0.063 0.000 1.266 20 G CA 0.266 45.298 45.100 -0.114 0.000 0.844 20 G HN 0.793 nan 8.290 nan 0.000 0.571 21 D N -0.774 119.619 120.400 -0.011 0.000 2.744 21 D HA 0.236 4.874 4.640 -0.004 0.000 0.304 21 D C 0.512 176.834 176.300 0.035 0.000 1.179 21 D CA -0.904 53.111 54.000 0.025 0.000 1.024 21 D CB 0.564 41.404 40.800 0.067 0.000 1.453 21 D HN 0.194 nan 8.370 nan 0.000 0.529 22 L N 0.129 121.370 121.223 0.030 0.000 2.672 22 L HA 0.448 4.785 4.340 -0.004 0.000 0.236 22 L C 1.082 177.979 176.870 0.044 0.000 1.186 22 L CA -0.128 54.716 54.840 0.006 0.000 0.977 22 L CB -0.584 41.444 42.059 -0.051 0.000 1.203 22 L HN 0.505 nan 8.230 nan 0.000 0.448 23 G N -0.246 108.611 108.800 0.096 0.000 2.849 23 G HA2 0.100 4.057 3.960 -0.004 0.000 0.174 23 G HA3 0.100 4.057 3.960 -0.004 0.000 0.174 23 G C 0.780 175.821 174.900 0.235 0.000 1.370 23 G CA -0.285 44.919 45.100 0.173 0.000 1.040 23 G HN 0.045 nan 8.290 nan 0.000 0.582 24 K N -0.296 120.194 120.400 0.151 0.000 2.107 24 K HA -0.173 4.145 4.320 -0.004 0.000 0.211 24 K C 2.067 178.746 176.600 0.132 0.000 1.049 24 K CA 2.111 58.464 56.287 0.111 0.000 0.927 24 K CB -0.027 32.499 32.500 0.044 0.000 0.714 24 K HN 0.323 nan 8.250 nan 0.000 0.452 25 E N -0.124 120.131 120.200 0.093 0.000 2.208 25 E HA -0.086 4.261 4.350 -0.004 0.000 0.193 25 E C 1.892 178.528 176.600 0.060 0.000 0.988 25 E CA 0.946 57.391 56.400 0.075 0.000 0.828 25 E CB -0.104 29.617 29.700 0.034 0.000 0.763 25 E HN 0.471 nan 8.360 nan 0.000 0.478 26 A N 0.314 123.138 122.820 0.006 0.000 1.902 26 A HA -0.177 4.141 4.320 -0.004 0.000 0.217 26 A C 1.945 179.414 177.584 -0.193 0.000 1.181 26 A CA 1.116 53.082 52.037 -0.119 0.000 0.623 26 A CB -0.758 18.136 19.000 -0.178 0.000 0.818 26 A HN 0.228 nan 8.150 nan 0.000 0.443 27 Y N -0.695 119.516 120.300 -0.148 0.000 2.242 27 Y HA -0.124 4.423 4.550 -0.004 0.000 0.291 27 Y C 2.576 178.424 175.900 -0.087 0.000 1.137 27 Y CA 1.703 59.636 58.100 -0.279 0.000 1.181 27 Y CB -0.238 37.932 38.460 -0.484 0.000 0.989 27 Y HN 0.307 nan 8.280 nan 0.000 0.527 28 R N -0.029 120.559 120.500 0.148 0.000 2.096 28 R HA -0.197 4.140 4.340 -0.004 0.000 0.235 28 R C 2.030 178.485 176.300 0.258 0.000 1.127 28 R CA 1.540 57.744 56.100 0.173 0.000 0.968 28 R CB -0.824 29.564 30.300 0.147 0.000 0.861 28 R HN 0.327 nan 8.270 nan 0.000 0.440 29 F N 0.442 120.437 119.950 0.075 0.000 2.146 29 F HA -0.036 4.488 4.527 -0.005 0.000 0.298 29 F C 1.532 177.336 175.800 0.005 0.000 1.096 29 F CA 1.329 59.355 58.000 0.043 0.000 1.275 29 F CB -0.241 38.592 39.000 -0.278 0.000 1.008 29 F HN -0.005 nan 8.300 nan 0.000 0.480 30 L N -0.015 121.078 121.223 -0.216 0.000 2.083 30 L HA -0.233 4.104 4.340 -0.004 0.000 0.209 30 L C 2.132 178.981 176.870 -0.035 0.000 1.083 30 L CA 1.474 56.182 54.840 -0.220 0.000 0.752 30 L CB -0.873 41.176 42.059 -0.015 0.000 0.899 30 L HN 0.078 nan 8.230 nan 0.000 0.433 31 D N -0.304 120.170 120.400 0.123 0.000 2.144 31 D HA -0.227 4.410 4.640 -0.004 0.000 0.199 31 D C 1.886 178.247 176.300 0.102 0.000 0.984 31 D CA 1.236 55.323 54.000 0.144 0.000 0.834 31 D CB -0.182 40.731 40.800 0.189 0.000 0.955 31 D HN 0.281 nan 8.370 nan 0.000 0.465 32 F N 1.093 121.027 119.950 -0.027 0.000 2.146 32 F HA -0.154 4.370 4.527 -0.005 0.000 0.298 32 F C 2.048 177.832 175.800 -0.026 0.000 1.096 32 F CA 0.826 58.832 58.000 0.010 0.000 1.275 32 F CB -0.020 39.078 39.000 0.162 0.000 1.008 32 F HN -0.152 nan 8.300 nan 0.000 0.480 33 L N 0.784 121.831 121.223 -0.294 0.000 1.971 33 L HA -0.284 4.053 4.340 -0.004 0.000 0.215 33 L C 2.508 179.310 176.870 -0.114 0.000 1.072 33 L CA 2.209 56.899 54.840 -0.250 0.000 0.758 33 L CB -1.501 40.349 42.059 -0.350 0.000 0.889 33 L HN 0.212 nan 8.230 nan 0.000 0.433 34 K N 0.222 120.558 120.400 -0.107 0.000 2.032 34 K HA -0.201 4.116 4.320 -0.004 0.000 0.209 34 K C 2.051 178.592 176.600 -0.099 0.000 1.048 34 K CA 1.386 57.626 56.287 -0.079 0.000 0.927 34 K CB -0.251 32.215 32.500 -0.058 0.000 0.712 34 K HN 0.118 nan 8.250 nan 0.000 0.441 35 E N -0.194 119.943 120.200 -0.105 0.000 2.110 35 E HA -0.144 4.204 4.350 -0.004 0.000 0.193 35 E C 1.971 178.471 176.600 -0.167 0.000 0.988 35 E CA 1.198 57.537 56.400 -0.102 0.000 0.804 35 E CB -0.255 29.415 29.700 -0.049 0.000 0.745 35 E HN 0.377 nan 8.360 nan 0.000 0.458 36 C N -0.913 118.224 119.300 -0.272 0.000 2.464 36 C HA 0.114 4.571 4.460 -0.004 0.000 0.278 36 C C 1.775 176.542 174.990 -0.372 0.000 1.375 36 C CA 0.825 59.633 59.018 -0.350 0.000 1.761 36 C CB -0.556 26.905 27.740 -0.465 0.000 1.944 36 C HN 0.682 nan 8.230 nan 0.000 0.509 37 G N -0.960 107.670 108.800 -0.283 0.000 2.148 37 G HA2 -0.191 3.766 3.960 -0.004 0.000 0.203 37 G HA3 -0.191 3.766 3.960 -0.004 0.000 0.203 37 G C -0.052 174.691 174.900 -0.261 0.000 0.993 37 G CA -0.505 44.444 45.100 -0.251 0.000 0.661 37 G HN 0.336 nan 8.290 nan 0.000 0.518 38 F N 1.255 121.108 119.950 -0.161 0.000 2.496 38 F HA 0.494 5.019 4.527 -0.004 0.000 0.344 38 F C 1.620 177.360 175.800 -0.099 0.000 1.155 38 F CA 1.043 58.967 58.000 -0.127 0.000 1.302 38 F CB 1.516 40.424 39.000 -0.154 0.000 1.159 38 F HN -0.016 nan 8.300 nan 0.000 0.595 39 S N 1.255 117.041 115.700 0.142 0.000 2.632 39 S HA 0.388 4.855 4.470 -0.004 0.000 0.237 39 S C -0.196 174.431 174.600 0.045 0.000 1.037 39 S CA -0.221 58.013 58.200 0.056 0.000 1.009 39 S CB 0.160 63.368 63.200 0.012 0.000 0.974 39 S HN 0.295 nan 8.310 nan 0.000 0.544 40 L N 1.053 122.317 121.223 0.069 0.000 2.401 40 L HA 0.621 4.958 4.340 -0.004 0.000 0.266 40 L C -1.591 175.396 176.870 0.195 0.000 0.991 40 L CA -0.631 54.237 54.840 0.047 0.000 0.818 40 L CB 2.004 43.978 42.059 -0.141 0.000 1.321 40 L HN 0.245 nan 8.230 nan 0.000 0.413 41 W N 3.704 125.028 121.300 0.041 0.000 2.647 41 W HA 0.452 5.109 4.660 -0.005 0.000 0.328 41 W C -1.032 175.576 176.519 0.148 0.000 1.018 41 W CA -0.869 56.550 57.345 0.123 0.000 1.245 41 W CB 1.501 31.076 29.460 0.192 0.000 1.356 41 W HN 0.476 nan 8.180 nan 0.000 0.443 42 Q N 5.087 125.003 119.800 0.194 0.000 2.290 42 Q HA 0.600 4.937 4.340 -0.004 0.000 0.259 42 Q C -0.581 175.332 176.000 -0.145 0.000 0.941 42 Q CA -0.510 55.283 55.803 -0.017 0.000 0.912 42 Q CB 1.648 30.473 28.738 0.145 0.000 1.244 42 Q HN 0.468 nan 8.270 nan 0.000 0.441 43 V N 1.388 121.108 119.914 -0.324 0.000 3.096 43 V HA 0.617 4.734 4.120 -0.004 0.000 0.319 43 V C -0.141 175.828 176.094 -0.208 0.000 1.103 43 V CA -1.070 61.104 62.300 -0.210 0.000 1.016 43 V CB 1.206 32.847 31.823 -0.303 0.000 1.090 43 V HN 0.763 nan 8.190 nan 0.000 0.449 44 L N 0.399 121.469 121.223 -0.255 0.000 2.488 44 L HA 0.530 4.868 4.340 -0.004 0.000 0.249 44 L C -2.214 174.315 176.870 -0.568 0.000 1.151 44 L CA -1.947 52.564 54.840 -0.547 0.000 0.806 44 L CB 0.320 41.836 42.059 -0.905 0.000 1.261 44 L HN 0.404 nan 8.230 nan 0.000 0.484 45 P HA -0.035 nan 4.420 nan 0.000 0.266 45 P C -0.105 176.968 177.300 -0.379 0.000 1.195 45 P CA -0.003 62.774 63.100 -0.538 0.000 0.768 45 P CB 0.413 31.698 31.700 -0.692 0.000 0.838 46 L N 1.997 123.074 121.223 -0.243 0.000 2.700 46 L HA 0.200 4.537 4.340 -0.004 0.000 0.234 46 L C 0.538 177.237 176.870 -0.286 0.000 1.156 46 L CA 0.294 55.030 54.840 -0.172 0.000 0.946 46 L CB -1.605 40.353 42.059 -0.169 0.000 1.216 46 L HN 0.322 nan 8.230 nan 0.000 0.493 47 N N 1.125 119.646 118.700 -0.298 0.000 2.482 47 N HA 0.138 4.875 4.740 -0.004 0.000 0.260 47 N C -2.348 173.032 175.510 -0.215 0.000 1.236 47 N CA -1.304 51.571 53.050 -0.291 0.000 0.938 47 N CB 0.205 38.535 38.487 -0.262 0.000 1.128 47 N HN -0.040 nan 8.380 nan 0.000 0.448 48 P HA -0.021 nan 4.420 nan 0.000 0.265 48 P C -0.507 176.792 177.300 -0.000 0.000 1.193 48 P CA 0.085 63.174 63.100 -0.018 0.000 0.765 48 P CB 0.463 32.230 31.700 0.113 0.000 0.823 49 T N -0.614 113.972 114.554 0.053 0.000 2.949 49 T HA 0.730 5.077 4.350 -0.004 0.000 0.287 49 T C -0.116 174.620 174.700 0.060 0.000 1.034 49 T CA -0.740 61.383 62.100 0.038 0.000 1.018 49 T CB 1.249 70.123 68.868 0.010 0.000 1.135 49 T HN 0.490 nan 8.240 nan 0.000 0.532 50 S N 0.343 116.033 115.700 -0.016 0.000 2.556 50 S HA 0.474 4.941 4.470 -0.004 0.000 0.271 50 S C 0.480 175.042 174.600 -0.064 0.000 1.135 50 S CA -0.924 57.166 58.200 -0.183 0.000 0.858 50 S CB 1.274 64.415 63.200 -0.099 0.000 1.114 50 S HN 0.407 nan 8.310 nan 0.000 0.468 51 L N 1.465 122.622 121.223 -0.110 0.000 2.079 51 L HA 0.006 4.343 4.340 -0.004 0.000 0.210 51 L C 2.353 179.283 176.870 0.100 0.000 1.081 51 L CA 1.912 56.785 54.840 0.056 0.000 0.752 51 L CB -1.587 40.495 42.059 0.039 0.000 0.896 51 L HN 0.853 nan 8.230 nan 0.000 0.433 52 E N -0.649 119.594 120.200 0.070 0.000 2.153 52 E HA -0.068 4.279 4.350 -0.004 0.000 0.194 52 E C 1.821 178.549 176.600 0.213 0.000 0.988 52 E CA 1.185 57.664 56.400 0.131 0.000 0.811 52 E CB -0.271 29.477 29.700 0.080 0.000 0.746 52 E HN 0.420 nan 8.360 nan 0.000 0.466 53 A N -0.589 122.325 122.820 0.157 0.000 2.507 53 A HA 0.496 4.813 4.320 -0.004 0.000 0.270 53 A C 1.372 179.061 177.584 0.175 0.000 1.318 53 A CA 0.417 52.537 52.037 0.138 0.000 0.924 53 A CB -0.586 18.457 19.000 0.072 0.000 1.061 53 A HN 0.215 nan 8.150 nan 0.000 0.516 54 G N 0.474 109.465 108.800 0.318 0.000 2.179 54 G HA2 -0.358 3.600 3.960 -0.004 0.000 0.257 54 G HA3 -0.358 3.600 3.960 -0.004 0.000 0.257 54 G C 0.298 175.349 174.900 0.253 0.000 1.010 54 G CA 0.407 45.751 45.100 0.406 0.000 0.736 54 G HN 1.041 nan 8.290 nan 0.000 0.513 55 N N -1.753 116.977 118.700 0.049 0.000 2.741 55 N HA -0.197 4.541 4.740 -0.004 0.000 0.251 55 N C 0.469 175.744 175.510 -0.391 0.000 1.112 55 N CA 1.018 53.933 53.050 -0.224 0.000 0.750 55 N CB -1.198 36.836 38.487 -0.755 0.000 1.119 55 N HN 0.917 nan 8.380 nan 0.000 0.561 56 S N 0.187 115.687 115.700 -0.333 0.000 2.505 56 S HA 0.280 4.747 4.470 -0.004 0.000 0.276 56 S C -1.266 172.928 174.600 -0.677 0.000 1.274 56 S CA -1.502 56.235 58.200 -0.771 0.000 1.053 56 S CB 0.961 64.081 63.200 -0.133 0.000 0.919 56 S HN -0.023 nan 8.310 nan 0.000 0.490 57 P HA -0.017 nan 4.420 nan 0.000 0.225 57 P C -0.142 176.726 177.300 -0.720 0.000 1.148 57 P CA 1.068 63.679 63.100 -0.816 0.000 0.779 57 P CB -0.033 30.998 31.700 -1.116 0.000 0.780 58 Y N -2.128 117.921 120.300 -0.419 0.000 2.458 58 Y HA 0.298 4.845 4.550 -0.004 0.000 0.256 58 Y C 0.999 176.809 175.900 -0.150 0.000 1.159 58 Y CA 0.075 58.029 58.100 -0.243 0.000 1.261 58 Y CB 0.365 38.697 38.460 -0.213 0.000 1.119 58 Y HN -0.179 nan 8.280 nan 0.000 0.524 59 S N 0.363 116.038 115.700 -0.040 0.000 2.259 59 S HA 0.448 4.915 4.470 -0.004 0.000 0.181 59 S C -0.768 173.824 174.600 -0.013 0.000 1.589 59 S CA -0.402 57.801 58.200 0.005 0.000 1.234 59 S CB 0.130 63.350 63.200 0.033 0.000 1.119 59 S HN 0.122 nan 8.310 nan 0.000 0.458 60 S N 2.311 118.005 115.700 -0.011 0.000 2.566 60 S HA 0.430 4.898 4.470 -0.004 0.000 0.298 60 S C 0.813 175.438 174.600 0.041 0.000 1.083 60 S CA -0.732 57.462 58.200 -0.010 0.000 0.978 60 S CB 0.782 63.936 63.200 -0.077 0.000 1.073 60 S HN 0.757 nan 8.310 nan 0.000 0.491 61 N N 1.627 120.381 118.700 0.090 0.000 2.515 61 N HA 0.118 4.856 4.740 -0.004 0.000 0.191 61 N C -0.215 175.332 175.510 0.062 0.000 1.182 61 N CA 0.060 53.185 53.050 0.125 0.000 0.879 61 N CB 0.223 38.885 38.487 0.292 0.000 0.984 61 N HN 0.260 nan 8.380 nan 0.000 0.453 62 S N -0.649 115.061 115.700 0.016 0.000 2.584 62 S HA 0.314 4.781 4.470 -0.004 0.000 0.280 62 S C -0.146 174.381 174.600 -0.121 0.000 1.162 62 S CA -0.796 57.371 58.200 -0.053 0.000 0.951 62 S CB 0.122 63.179 63.200 -0.238 0.000 1.108 62 S HN 0.126 nan 8.310 nan 0.000 0.464 63 L N 4.085 125.273 121.223 -0.058 0.000 2.599 63 L HA 0.249 4.586 4.340 -0.004 0.000 0.230 63 L C 0.745 177.290 176.870 -0.543 0.000 1.141 63 L CA 0.640 55.336 54.840 -0.240 0.000 0.877 63 L CB -0.287 41.641 42.059 -0.218 0.000 1.009 63 L HN 0.645 nan 8.230 nan 0.000 0.447 64 F N -0.425 119.161 119.950 -0.606 0.000 2.592 64 F HA 0.323 4.847 4.527 -0.005 0.000 0.280 64 F C 1.679 176.799 175.800 -1.134 0.000 1.083 64 F CA -0.330 56.992 58.000 -1.131 0.000 1.365 64 F CB -0.130 37.834 39.000 -1.727 0.000 1.100 64 F HN -0.136 nan 8.300 nan 0.000 0.633 65 A N 0.539 122.851 122.820 -0.848 0.000 2.346 65 A HA 0.562 4.879 4.320 -0.004 0.000 0.252 65 A C 0.638 177.940 177.584 -0.471 0.000 1.089 65 A CA 0.274 51.917 52.037 -0.655 0.000 0.797 65 A CB -0.452 18.002 19.000 -0.911 0.000 1.047 65 A HN 0.267 nan 8.150 nan 0.000 0.494 66 G N -0.143 108.327 108.800 -0.551 0.000 2.462 66 G HA2 0.433 4.390 3.960 -0.004 0.000 0.319 66 G HA3 0.433 4.390 3.960 -0.004 0.000 0.319 66 G C -0.388 173.924 174.900 -0.981 0.000 1.171 66 G CA -0.553 43.671 45.100 -1.460 0.000 0.920 66 G HN 0.678 nan 8.290 nan 0.000 0.499 67 N N -0.033 118.153 118.700 -0.856 0.000 2.414 67 N HA 0.104 4.841 4.740 -0.004 0.000 0.256 67 N C 0.960 176.448 175.510 -0.036 0.000 1.029 67 N CA -0.811 52.092 53.050 -0.245 0.000 0.948 67 N CB 0.804 39.224 38.487 -0.111 0.000 1.102 67 N HN 0.549 nan 8.380 nan 0.000 0.496 68 Y N 2.525 122.860 120.300 0.058 0.000 2.421 68 Y HA -0.043 4.505 4.550 -0.004 0.000 0.292 68 Y C 1.576 177.564 175.900 0.146 0.000 1.136 68 Y CA 0.776 58.953 58.100 0.129 0.000 1.255 68 Y CB -0.649 37.882 38.460 0.117 0.000 0.991 68 Y HN 0.254 nan 8.280 nan 0.000 0.552 69 V N -0.943 118.740 119.914 -0.386 0.000 3.141 69 V HA -0.098 4.020 4.120 -0.004 0.000 0.265 69 V C 1.611 177.666 176.094 -0.065 0.000 1.126 69 V CA 1.159 63.292 62.300 -0.277 0.000 1.141 69 V CB -0.904 30.661 31.823 -0.429 0.000 0.743 69 V HN 0.534 nan 8.190 nan 0.000 0.492 70 L N -0.108 121.141 121.223 0.044 0.000 2.591 70 L HA 0.355 4.692 4.340 -0.004 0.000 0.228 70 L C 0.957 177.882 176.870 0.092 0.000 1.133 70 L CA 0.204 55.095 54.840 0.085 0.000 0.880 70 L CB -0.223 41.945 42.059 0.182 0.000 1.033 70 L HN 0.242 nan 8.230 nan 0.000 0.450 71 I N 0.702 121.343 120.570 0.118 0.000 2.588 71 I HA -0.042 4.125 4.170 -0.004 0.000 0.283 71 I C 0.355 176.490 176.117 0.031 0.000 1.119 71 I CA -0.095 61.246 61.300 0.068 0.000 1.419 71 I CB 0.681 38.738 38.000 0.095 0.000 1.394 71 I HN -0.025 nan 8.210 nan 0.000 0.562 72 D N 9.061 129.467 120.400 0.010 0.000 2.336 72 D HA 0.136 4.773 4.640 -0.004 0.000 0.249 72 D C -1.578 174.700 176.300 -0.036 0.000 1.213 72 D CA -2.155 51.858 54.000 0.021 0.000 0.870 72 D CB 1.116 41.944 40.800 0.047 0.000 1.076 72 D HN 0.199 nan 8.370 nan 0.000 0.483 73 P HA -0.054 nan 4.420 nan 0.000 0.229 73 P C 0.724 177.938 177.300 -0.143 0.000 1.160 73 P CA 0.614 63.598 63.100 -0.193 0.000 0.777 73 P CB 0.414 31.870 31.700 -0.408 0.000 0.814 74 E N 0.164 120.316 120.200 -0.081 0.000 2.274 74 E HA -0.149 4.198 4.350 -0.004 0.000 0.194 74 E C 2.024 178.628 176.600 0.006 0.000 0.996 74 E CA 0.454 56.855 56.400 0.001 0.000 0.840 74 E CB -0.137 29.619 29.700 0.093 0.000 0.772 74 E HN 0.381 nan 8.360 nan 0.000 0.491 75 E N 0.638 120.835 120.200 -0.004 0.000 2.150 75 E HA -0.160 4.187 4.350 -0.004 0.000 0.193 75 E C 1.987 178.595 176.600 0.014 0.000 0.985 75 E CA 0.504 56.904 56.400 -0.001 0.000 0.814 75 E CB 0.105 29.794 29.700 -0.017 0.000 0.752 75 E HN 0.260 nan 8.360 nan 0.000 0.466 76 L N 0.987 122.215 121.223 0.007 0.000 2.131 76 L HA -0.169 4.168 4.340 -0.004 0.000 0.210 76 L C 2.615 179.512 176.870 0.044 0.000 1.092 76 L CA 0.462 55.325 54.840 0.039 0.000 0.759 76 L CB -0.404 41.672 42.059 0.029 0.000 0.903 76 L HN 0.288 nan 8.230 nan 0.000 0.435 77 L N 0.143 121.380 121.223 0.023 0.000 2.109 77 L HA -0.178 4.160 4.340 -0.004 0.000 0.207 77 L C 2.231 179.123 176.870 0.037 0.000 1.086 77 L CA 1.791 56.650 54.840 0.031 0.000 0.760 77 L CB -0.292 41.784 42.059 0.028 0.000 0.910 77 L HN 0.318 nan 8.230 nan 0.000 0.437 78 E N -0.107 120.113 120.200 0.033 0.000 2.208 78 E HA -0.226 4.121 4.350 -0.004 0.000 0.193 78 E C 1.256 177.883 176.600 0.045 0.000 0.988 78 E CA 0.754 57.173 56.400 0.032 0.000 0.828 78 E CB 0.236 29.948 29.700 0.020 0.000 0.763 78 E HN 0.274 nan 8.360 nan 0.000 0.478 79 E N 0.221 120.459 120.200 0.062 0.000 2.444 79 E HA 0.020 4.368 4.350 -0.004 0.000 0.191 79 E C -0.803 175.852 176.600 0.092 0.000 1.041 79 E CA 0.067 56.521 56.400 0.089 0.000 0.883 79 E CB 0.151 29.929 29.700 0.129 0.000 1.024 79 E HN 0.106 nan 8.360 nan 0.000 0.470 80 D N -0.799 119.643 120.400 0.069 0.000 2.772 80 D HA -0.213 4.425 4.640 -0.004 0.000 0.233 80 D C 0.193 176.538 176.300 0.075 0.000 1.143 80 D CA 0.539 54.575 54.000 0.060 0.000 0.700 80 D CB -1.040 39.789 40.800 0.047 0.000 1.076 80 D HN 0.325 nan 8.370 nan 0.000 0.430 81 L N -0.998 120.281 121.223 0.093 0.000 2.515 81 L HA 0.275 4.612 4.340 -0.004 0.000 0.223 81 L C 1.274 178.192 176.870 0.080 0.000 1.079 81 L CA 0.227 55.132 54.840 0.109 0.000 0.857 81 L CB -0.028 42.131 42.059 0.167 0.000 1.050 81 L HN 0.219 nan 8.230 nan 0.000 0.476 82 I N -4.269 116.338 120.570 0.062 0.000 3.074 82 I HA 0.457 4.625 4.170 -0.004 0.000 0.310 82 I C -0.720 175.422 176.117 0.042 0.000 1.153 82 I CA -1.053 60.275 61.300 0.047 0.000 0.993 82 I CB 1.917 39.937 38.000 0.034 0.000 1.237 82 I HN -0.199 nan 8.210 nan 0.000 0.443 83 K N 1.276 121.701 120.400 0.041 0.000 2.098 83 K HA 0.214 4.532 4.320 -0.004 0.000 0.244 83 K C 0.485 177.112 176.600 0.045 0.000 1.014 83 K CA -0.411 55.900 56.287 0.040 0.000 0.917 83 K CB 1.434 33.956 32.500 0.038 0.000 1.072 83 K HN 0.728 nan 8.250 nan 0.000 0.477 84 E N 1.469 121.695 120.200 0.044 0.000 2.150 84 E HA -0.190 4.157 4.350 -0.004 0.000 0.193 84 E C 1.724 178.361 176.600 0.062 0.000 0.985 84 E CA 1.184 57.615 56.400 0.052 0.000 0.814 84 E CB 0.198 29.924 29.700 0.044 0.000 0.752 84 E HN 0.473 nan 8.360 nan 0.000 0.466 85 R N -0.001 120.532 120.500 0.054 0.000 2.236 85 R HA -0.048 4.289 4.340 -0.004 0.000 0.208 85 R C 0.892 177.239 176.300 0.079 0.000 1.036 85 R CA 1.225 57.358 56.100 0.056 0.000 1.001 85 R CB -0.016 30.309 30.300 0.043 0.000 0.896 85 R HN 0.105 nan 8.270 nan 0.000 0.464 86 D N 1.460 121.912 120.400 0.088 0.000 2.224 86 D HA 0.018 4.655 4.640 -0.004 0.000 0.205 86 D C 0.785 177.202 176.300 0.195 0.000 0.965 86 D CA 0.617 54.691 54.000 0.123 0.000 0.852 86 D CB 0.056 40.904 40.800 0.080 0.000 0.947 86 D HN 0.212 nan 8.370 nan 0.000 0.494 87 L N 0.663 121.981 121.223 0.159 0.000 2.426 87 L HA 0.160 4.498 4.340 -0.004 0.000 0.271 87 L C 0.599 177.624 176.870 0.259 0.000 1.169 87 L CA 0.215 55.194 54.840 0.232 0.000 0.836 87 L CB 0.549 42.724 42.059 0.195 0.000 1.112 87 L HN -0.205 nan 8.230 nan 0.000 0.465 88 K N 2.938 123.553 120.400 0.358 0.000 2.731 88 K HA 0.320 4.637 4.320 -0.004 0.000 0.257 88 K C -0.938 175.589 176.600 -0.123 0.000 1.032 88 K CA -0.816 55.473 56.287 0.004 0.000 0.983 88 K CB 1.033 33.385 32.500 -0.248 0.000 1.248 88 K HN 0.359 nan 8.250 nan 0.000 0.484 89 R N 2.379 122.759 120.500 -0.201 0.000 2.543 89 R HA 0.326 4.664 4.340 -0.004 0.000 0.277 89 R C -0.940 175.050 176.300 -0.517 0.000 1.074 89 R CA 0.467 56.394 56.100 -0.289 0.000 1.076 89 R CB 0.237 30.408 30.300 -0.215 0.000 0.993 89 R HN 0.330 nan 8.270 nan 0.000 0.459 90 F N 3.607 123.477 119.950 -0.133 0.000 2.522 90 F HA 0.463 4.987 4.527 -0.004 0.000 0.324 90 F C -1.519 174.213 175.800 -0.112 0.000 1.077 90 F CA -2.475 55.461 58.000 -0.106 0.000 0.944 90 F CB 1.319 40.265 39.000 -0.091 0.000 1.175 90 F HN 0.442 nan 8.300 nan 0.000 0.468 91 P HA 0.091 nan 4.420 nan 0.000 0.269 91 P C -0.861 176.443 177.300 0.006 0.000 1.215 91 P CA -0.398 62.712 63.100 0.017 0.000 0.780 91 P CB 0.464 32.173 31.700 0.016 0.000 0.898 92 L N 2.010 123.216 121.223 -0.029 0.000 2.456 92 L HA 0.428 4.765 4.340 -0.004 0.000 0.277 92 L C 1.173 178.009 176.870 -0.057 0.000 1.124 92 L CA 1.196 56.002 54.840 -0.056 0.000 0.880 92 L CB -0.794 41.226 42.059 -0.065 0.000 1.192 92 L HN 0.634 nan 8.230 nan 0.000 0.463 93 G N 2.699 111.453 108.800 -0.077 0.000 2.871 93 G HA2 0.382 4.339 3.960 -0.004 0.000 0.282 93 G HA3 0.382 4.339 3.960 -0.004 0.000 0.282 93 G C -0.750 174.082 174.900 -0.114 0.000 1.212 93 G CA -0.529 44.528 45.100 -0.072 0.000 0.812 93 G HN 0.281 nan 8.290 nan 0.000 0.547 94 E N 0.258 120.413 120.200 -0.075 0.000 2.392 94 E HA 0.440 4.787 4.350 -0.004 0.000 0.259 94 E C 0.553 177.071 176.600 -0.135 0.000 1.108 94 E CA -0.094 56.262 56.400 -0.075 0.000 0.916 94 E CB 1.167 30.874 29.700 0.012 0.000 0.989 94 E HN 0.654 nan 8.360 nan 0.000 0.432 95 A N 2.636 125.351 122.820 -0.176 0.000 2.522 95 A HA 0.097 4.414 4.320 -0.004 0.000 0.256 95 A C 0.397 177.761 177.584 -0.366 0.000 1.086 95 A CA 0.032 51.845 52.037 -0.373 0.000 0.763 95 A CB -0.364 18.278 19.000 -0.596 0.000 1.024 95 A HN 0.497 nan 8.150 nan 0.000 0.502 96 L N 4.320 125.312 121.223 -0.384 0.000 2.719 96 L HA 0.140 4.477 4.340 -0.004 0.000 0.236 96 L C 0.469 177.192 176.870 -0.245 0.000 1.285 96 L CA -0.132 54.547 54.840 -0.269 0.000 1.222 96 L CB -0.745 41.105 42.059 -0.349 0.000 1.493 96 L HN 0.924 nan 8.230 nan 0.000 0.415 97 Y N 0.671 120.891 120.300 -0.132 0.000 2.081 97 Y HA -0.346 4.201 4.550 -0.004 0.000 0.280 97 Y C 2.280 178.096 175.900 -0.141 0.000 1.163 97 Y CA 1.741 59.690 58.100 -0.251 0.000 1.135 97 Y CB 0.071 38.490 38.460 -0.068 0.000 0.970 97 Y HN 0.405 nan 8.280 nan 0.000 0.498 98 E N -0.308 120.032 120.200 0.233 0.000 2.097 98 E HA -0.206 4.141 4.350 -0.004 0.000 0.196 98 E C 2.192 178.901 176.600 0.181 0.000 1.000 98 E CA 1.846 58.400 56.400 0.255 0.000 0.804 98 E CB -0.535 29.263 29.700 0.163 0.000 0.740 98 E HN 0.254 nan 8.360 nan 0.000 0.454 99 V N 0.472 120.417 119.914 0.052 0.000 2.358 99 V HA -0.209 3.909 4.120 -0.004 0.000 0.246 99 V C 2.377 178.508 176.094 0.062 0.000 1.047 99 V CA 1.640 63.947 62.300 0.012 0.000 1.035 99 V CB -0.630 31.081 31.823 -0.186 0.000 0.658 99 V HN 0.340 nan 8.190 nan 0.000 0.452 100 V N -2.927 116.960 119.914 -0.045 0.000 2.591 100 V HA -0.149 3.969 4.120 -0.004 0.000 0.249 100 V C 2.308 178.462 176.094 0.101 0.000 1.053 100 V CA 1.224 63.525 62.300 0.002 0.000 1.068 100 V CB -1.256 30.457 31.823 -0.184 0.000 0.689 100 V HN 0.396 nan 8.190 nan 0.000 0.462 101 Y N 1.646 122.037 120.300 0.151 0.000 2.114 101 Y HA -0.127 4.420 4.550 -0.005 0.000 0.282 101 Y C 2.860 178.974 175.900 0.356 0.000 1.165 101 Y CA 2.014 60.260 58.100 0.243 0.000 1.148 101 Y CB -0.538 38.055 38.460 0.222 0.000 0.972 101 Y HN 0.291 nan 8.280 nan 0.000 0.504 102 E N -1.479 118.975 120.200 0.423 0.000 2.046 102 E HA -0.198 4.150 4.350 -0.004 0.000 0.190 102 E C 2.143 178.942 176.600 0.332 0.000 0.982 102 E CA 1.117 57.715 56.400 0.329 0.000 0.800 102 E CB -0.804 29.052 29.700 0.260 0.000 0.756 102 E HN 0.543 nan 8.360 nan 0.000 0.449 103 Y N 2.236 122.658 120.300 0.204 0.000 2.163 103 Y HA -0.117 4.430 4.550 -0.005 0.000 0.288 103 Y C 1.974 177.993 175.900 0.199 0.000 1.136 103 Y CA 1.498 59.712 58.100 0.190 0.000 1.147 103 Y CB 0.015 38.594 38.460 0.198 0.000 0.987 103 Y HN -0.141 nan 8.280 nan 0.000 0.509 104 K N 0.340 120.797 120.400 0.094 0.000 2.155 104 K HA -0.150 4.167 4.320 -0.004 0.000 0.203 104 K C 2.151 178.858 176.600 0.179 0.000 1.052 104 K CA 1.041 57.353 56.287 0.043 0.000 0.948 104 K CB -0.142 32.481 32.500 0.205 0.000 0.728 104 K HN 0.302 nan 8.250 nan 0.000 0.448 105 K N 1.413 121.993 120.400 0.299 0.000 2.097 105 K HA -0.182 4.135 4.320 -0.004 0.000 0.206 105 K C 1.749 178.414 176.600 0.108 0.000 1.049 105 K CA 1.392 57.765 56.287 0.143 0.000 0.933 105 K CB 0.178 32.765 32.500 0.144 0.000 0.717 105 K HN -0.084 nan 8.250 nan 0.000 0.442 106 E N 0.881 121.135 120.200 0.089 0.000 2.107 106 E HA -0.065 4.283 4.350 -0.004 0.000 0.191 106 E C 1.903 178.520 176.600 0.029 0.000 0.982 106 E CA 0.761 57.198 56.400 0.062 0.000 0.809 106 E CB -0.077 29.684 29.700 0.101 0.000 0.756 106 E HN 0.272 nan 8.360 nan 0.000 0.459 107 L N -0.232 120.953 121.223 -0.063 0.000 2.083 107 L HA -0.154 4.183 4.340 -0.004 0.000 0.209 107 L C 2.222 179.130 176.870 0.062 0.000 1.083 107 L CA 0.867 55.663 54.840 -0.073 0.000 0.752 107 L CB -0.307 41.603 42.059 -0.248 0.000 0.899 107 L HN 0.176 nan 8.230 nan 0.000 0.433 108 L N -1.038 120.262 121.223 0.128 0.000 2.240 108 L HA -0.096 4.241 4.340 -0.004 0.000 0.211 108 L C 2.622 179.764 176.870 0.453 0.000 1.106 108 L CA 0.567 55.576 54.840 0.281 0.000 0.793 108 L CB -0.320 41.864 42.059 0.209 0.000 0.927 108 L HN 0.212 nan 8.230 nan 0.000 0.446 109 E N 0.331 120.724 120.200 0.320 0.000 2.106 109 E HA -0.237 4.110 4.350 -0.004 0.000 0.192 109 E C 2.033 178.734 176.600 0.169 0.000 0.984 109 E CA 1.008 57.524 56.400 0.194 0.000 0.806 109 E CB 0.076 29.755 29.700 -0.034 0.000 0.750 109 E HN 0.371 nan 8.360 nan 0.000 0.458 110 K N 0.546 121.022 120.400 0.127 0.000 2.103 110 K HA -0.021 4.296 4.320 -0.004 0.000 0.204 110 K C 2.044 178.704 176.600 0.099 0.000 1.052 110 K CA 0.963 57.303 56.287 0.089 0.000 0.945 110 K CB 0.007 32.546 32.500 0.064 0.000 0.722 110 K HN 0.030 nan 8.250 nan 0.000 0.443 111 A N 0.426 123.335 122.820 0.148 0.000 1.930 111 A HA -0.135 4.182 4.320 -0.004 0.000 0.217 111 A C 1.921 179.513 177.584 0.015 0.000 1.175 111 A CA 1.030 53.157 52.037 0.152 0.000 0.627 111 A CB -0.705 18.465 19.000 0.282 0.000 0.815 111 A HN 0.484 nan 8.150 nan 0.000 0.443 112 F N 0.884 120.688 119.950 -0.243 0.000 2.234 112 F HA -0.078 4.448 4.527 -0.002 0.000 0.299 112 F C 2.029 177.724 175.800 -0.176 0.000 1.087 112 F CA 1.644 59.301 58.000 -0.572 0.000 1.340 112 F CB -0.100 38.742 39.000 -0.263 0.000 1.031 112 F HN 0.135 nan 8.300 nan 0.000 0.500 113 K N -0.009 120.329 120.400 -0.104 0.000 2.057 113 K HA -0.137 4.180 4.320 -0.004 0.000 0.206 113 K C 0.920 177.452 176.600 -0.114 0.000 1.050 113 K CA 1.666 57.874 56.287 -0.131 0.000 0.935 113 K CB -0.466 32.017 32.500 -0.027 0.000 0.715 113 K HN 0.310 nan 8.250 nan 0.000 0.439 114 N N -0.027 118.645 118.700 -0.046 0.000 2.375 114 N HA 0.065 4.802 4.740 -0.004 0.000 0.220 114 N C -0.868 174.655 175.510 0.022 0.000 1.170 114 N CA -0.102 52.943 53.050 -0.008 0.000 0.833 114 N CB 0.084 38.589 38.487 0.030 0.000 1.069 114 N HN 0.014 nan 8.380 nan 0.000 0.479 115 F N -0.856 118.937 119.950 -0.261 0.000 2.613 115 F HA 0.581 5.106 4.527 -0.003 0.000 0.314 115 F C 0.602 176.177 175.800 -0.374 0.000 1.075 115 F CA -0.699 57.100 58.000 -0.335 0.000 0.945 115 F CB 1.619 40.314 39.000 -0.507 0.000 1.310 115 F HN -0.250 nan 8.300 nan 0.000 0.467 116 R N 0.741 120.555 120.500 -1.143 0.000 3.352 116 R HA 0.106 4.444 4.340 -0.004 0.000 0.036 116 R C -0.290 175.614 176.300 -0.661 0.000 0.806 116 R CA -0.383 55.338 56.100 -0.632 0.000 2.826 116 R CB 0.067 30.073 30.300 -0.490 0.000 1.183 116 R HN 0.500 nan 8.270 nan 0.000 0.505 117 R N 1.231 120.987 120.500 -1.240 0.000 3.570 117 R HA 0.253 4.590 4.340 -0.004 0.000 0.233 117 R C -0.263 175.734 176.300 -0.505 0.000 1.492 117 R CA -0.053 55.658 56.100 -0.648 0.000 1.504 117 R CB -0.234 29.811 30.300 -0.426 0.000 1.314 117 R HN 0.082 nan 8.270 nan 0.000 0.687 118 F N 0.747 120.519 119.950 -0.297 0.000 2.558 118 F HA -0.076 4.447 4.527 -0.006 0.000 0.298 118 F C 2.041 177.807 175.800 -0.056 0.000 1.119 118 F CA 0.837 58.765 58.000 -0.120 0.000 1.451 118 F CB 0.269 39.163 39.000 -0.177 0.000 1.091 118 F HN 0.520 nan 8.300 nan 0.000 0.563 119 E N -0.120 120.134 120.200 0.089 0.000 2.110 119 E HA -0.201 4.146 4.350 -0.004 0.000 0.193 119 E C 2.011 178.659 176.600 0.080 0.000 0.988 119 E CA 1.029 57.476 56.400 0.079 0.000 0.804 119 E CB -0.589 29.141 29.700 0.050 0.000 0.745 119 E HN 0.274 nan 8.360 nan 0.000 0.458 120 L N 0.562 121.806 121.223 0.033 0.000 2.201 120 L HA -0.045 4.293 4.340 -0.004 0.000 0.212 120 L C 2.325 179.163 176.870 -0.054 0.000 1.105 120 L CA 0.972 55.834 54.840 0.036 0.000 0.775 120 L CB -0.769 41.312 42.059 0.036 0.000 0.913 120 L HN 0.219 nan 8.230 nan 0.000 0.440 121 L N -0.632 120.525 121.223 -0.110 0.000 2.156 121 L HA -0.144 4.194 4.340 -0.004 0.000 0.208 121 L C 2.413 179.424 176.870 0.235 0.000 1.095 121 L CA 1.188 56.008 54.840 -0.034 0.000 0.770 121 L CB -0.360 41.767 42.059 0.113 0.000 0.914 121 L HN 0.154 nan 8.230 nan 0.000 0.439 122 E N -0.498 119.840 120.200 0.230 0.000 2.107 122 E HA -0.164 4.184 4.350 -0.004 0.000 0.191 122 E C 1.695 178.421 176.600 0.210 0.000 0.982 122 E CA 0.940 57.489 56.400 0.247 0.000 0.809 122 E CB 0.003 29.823 29.700 0.201 0.000 0.756 122 E HN 0.399 nan 8.360 nan 0.000 0.459 123 D N -0.717 119.807 120.400 0.207 0.000 2.144 123 D HA -0.129 4.508 4.640 -0.004 0.000 0.200 123 D C 1.456 177.917 176.300 0.269 0.000 0.978 123 D CA 0.609 54.734 54.000 0.209 0.000 0.833 123 D CB -0.277 40.649 40.800 0.209 0.000 0.961 123 D HN 0.170 nan 8.370 nan 0.000 0.470 124 F N 0.915 120.980 119.950 0.192 0.000 2.134 124 F HA -0.078 4.446 4.527 -0.004 0.000 0.299 124 F C 1.991 177.898 175.800 0.178 0.000 1.097 124 F CA 1.043 59.194 58.000 0.252 0.000 1.264 124 F CB -0.261 38.922 39.000 0.306 0.000 1.001 124 F HN -0.090 nan 8.300 nan 0.000 0.479 125 L N 0.067 121.383 121.223 0.155 0.000 2.083 125 L HA -0.242 4.096 4.340 -0.004 0.000 0.209 125 L C 2.552 179.386 176.870 -0.060 0.000 1.083 125 L CA 1.215 56.047 54.840 -0.015 0.000 0.752 125 L CB -0.508 41.620 42.059 0.116 0.000 0.899 125 L HN 0.024 nan 8.230 nan 0.000 0.433 126 K N -0.232 120.185 120.400 0.028 0.000 2.026 126 K HA -0.235 4.082 4.320 -0.004 0.000 0.208 126 K C 1.889 178.488 176.600 -0.001 0.000 1.048 126 K CA 1.331 57.633 56.287 0.026 0.000 0.929 126 K CB -0.291 32.248 32.500 0.065 0.000 0.713 126 K HN 0.378 nan 8.250 nan 0.000 0.439 127 E N 0.451 120.642 120.200 -0.014 0.000 2.085 127 E HA -0.187 4.161 4.350 -0.004 0.000 0.194 127 E C 0.828 177.324 176.600 -0.174 0.000 0.994 127 E CA 1.099 57.454 56.400 -0.074 0.000 0.801 127 E CB 0.105 29.747 29.700 -0.096 0.000 0.743 127 E HN 0.448 nan 8.360 nan 0.000 0.453 128 H N -0.695 118.142 119.070 -0.388 0.000 2.487 128 H HA 0.121 4.675 4.556 -0.004 0.000 0.290 128 H C 1.791 176.572 175.328 -0.912 0.000 1.081 128 H CA 0.500 56.109 56.048 -0.732 0.000 1.116 128 H CB 0.671 29.756 29.762 -1.129 0.000 1.560 128 H HN 0.178 nan 8.280 nan 0.000 0.548 129 S N 0.792 116.311 115.700 -0.302 0.000 2.402 129 S HA -0.267 4.201 4.470 -0.004 0.000 0.233 129 S C 1.991 176.455 174.600 -0.227 0.000 1.030 129 S CA 1.374 59.446 58.200 -0.214 0.000 1.003 129 S CB -0.969 62.211 63.200 -0.034 0.000 0.813 129 S HN 0.666 nan 8.310 nan 0.000 0.477 130 Y N 0.501 120.725 120.300 -0.126 0.000 2.421 130 Y HA 0.100 4.648 4.550 -0.004 0.000 0.292 130 Y C 2.236 178.061 175.900 -0.125 0.000 1.136 130 Y CA 0.410 58.461 58.100 -0.082 0.000 1.255 130 Y CB -0.818 37.636 38.460 -0.011 0.000 0.991 130 Y HN 0.625 nan 8.280 nan 0.000 0.552 131 W N -1.308 119.581 121.300 -0.686 0.000 3.231 131 W HA 0.264 4.922 4.660 -0.004 0.000 0.234 131 W C 0.902 177.228 176.519 -0.323 0.000 1.099 131 W CA -0.055 56.909 57.345 -0.636 0.000 1.467 131 W CB -0.769 28.025 29.460 -1.110 0.000 0.800 131 W HN 0.139 nan 8.180 nan 0.000 0.739 132 L N 2.797 123.280 121.223 -1.232 0.000 2.131 132 L HA 0.192 4.530 4.340 -0.004 0.000 0.206 132 L C 2.712 179.360 176.870 -0.370 0.000 1.087 132 L CA 1.734 55.864 54.840 -1.184 0.000 0.767 132 L CB -0.705 40.428 42.059 -1.544 0.000 0.917 132 L HN -0.196 nan 8.230 nan 0.000 0.441 133 R N -0.175 120.192 120.500 -0.221 0.000 2.091 133 R HA -0.163 4.175 4.340 -0.004 0.000 0.238 133 R C 1.896 178.304 176.300 0.181 0.000 1.136 133 R CA 1.795 57.949 56.100 0.089 0.000 0.959 133 R CB -0.477 29.835 30.300 0.020 0.000 0.856 133 R HN 0.429 nan 8.270 nan 0.000 0.437 134 D N -0.735 119.726 120.400 0.102 0.000 2.149 134 D HA -0.157 4.481 4.640 -0.004 0.000 0.201 134 D C 1.618 178.151 176.300 0.388 0.000 0.972 134 D CA 1.022 55.158 54.000 0.227 0.000 0.835 134 D CB -0.144 40.720 40.800 0.107 0.000 0.966 134 D HN 0.206 nan 8.370 nan 0.000 0.476 135 Y N 1.733 122.134 120.300 0.169 0.000 2.184 135 Y HA -0.033 4.514 4.550 -0.005 0.000 0.290 135 Y C 2.252 178.255 175.900 0.173 0.000 1.129 135 Y CA 1.507 59.730 58.100 0.206 0.000 1.144 135 Y CB -0.379 38.247 38.460 0.276 0.000 0.995 135 Y HN -0.082 nan 8.280 nan 0.000 0.513 136 A N -0.090 122.724 122.820 -0.011 0.000 1.972 136 A HA -0.152 4.166 4.320 -0.004 0.000 0.219 136 A C 2.136 179.725 177.584 0.008 0.000 1.169 136 A CA 1.694 53.617 52.037 -0.191 0.000 0.635 136 A CB -1.093 17.615 19.000 -0.487 0.000 0.810 136 A HN 0.535 nan 8.150 nan 0.000 0.446 137 L N -1.702 119.686 121.223 0.276 0.000 2.109 137 L HA -0.050 4.287 4.340 -0.004 0.000 0.207 137 L C 2.260 179.192 176.870 0.103 0.000 1.086 137 L CA 2.079 57.090 54.840 0.283 0.000 0.760 137 L CB -0.856 41.394 42.059 0.318 0.000 0.910 137 L HN 0.538 nan 8.230 nan 0.000 0.437 138 Y N -0.720 119.583 120.300 0.006 0.000 2.165 138 Y HA -0.291 4.256 4.550 -0.005 0.000 0.286 138 Y C 2.246 178.021 175.900 -0.209 0.000 1.155 138 Y CA 2.113 60.124 58.100 -0.148 0.000 1.164 138 Y CB -0.109 38.320 38.460 -0.052 0.000 0.978 138 Y HN 0.149 nan 8.280 nan 0.000 0.513 139 M N -0.091 119.278 119.600 -0.385 0.000 2.254 139 M HA -0.049 4.428 4.480 -0.004 0.000 0.265 139 M C 2.418 178.483 176.300 -0.392 0.000 1.066 139 M CA 1.391 56.299 55.300 -0.654 0.000 1.123 139 M CB -1.563 30.170 32.600 -1.445 0.000 1.388 139 M HN 0.502 nan 8.290 nan 0.000 0.425 140 A N 0.239 122.940 122.820 -0.198 0.000 1.929 140 A HA -0.046 4.271 4.320 -0.004 0.000 0.216 140 A C 2.195 179.694 177.584 -0.143 0.000 1.176 140 A CA 1.039 53.084 52.037 0.013 0.000 0.628 140 A CB -0.631 18.444 19.000 0.125 0.000 0.816 140 A HN 0.434 nan 8.150 nan 0.000 0.444 141 I N -0.801 119.579 120.570 -0.317 0.000 2.353 141 I HA -0.168 3.999 4.170 -0.004 0.000 0.248 141 I C 2.421 178.249 176.117 -0.483 0.000 1.119 141 I CA 1.446 62.391 61.300 -0.591 0.000 1.417 141 I CB -0.154 37.147 38.000 -1.165 0.000 1.078 141 I HN 0.292 nan 8.210 nan 0.000 0.421 142 K N 1.186 121.444 120.400 -0.237 0.000 2.097 142 K HA -0.224 4.094 4.320 -0.004 0.000 0.206 142 K C 2.005 178.561 176.600 -0.074 0.000 1.049 142 K CA 1.519 57.785 56.287 -0.035 0.000 0.933 142 K CB 0.036 32.390 32.500 -0.243 0.000 0.717 142 K HN 0.253 nan 8.250 nan 0.000 0.442 143 E N 0.072 120.219 120.200 -0.090 0.000 2.031 143 E HA -0.244 4.104 4.350 -0.004 0.000 0.193 143 E C 1.916 178.476 176.600 -0.066 0.000 0.994 143 E CA 1.625 57.999 56.400 -0.043 0.000 0.800 143 E CB 0.056 29.762 29.700 0.010 0.000 0.752 143 E HN 0.286 nan 8.360 nan 0.000 0.447 144 E N 0.633 120.769 120.200 -0.107 0.000 2.015 144 E HA -0.192 4.155 4.350 -0.004 0.000 0.191 144 E C 1.934 178.470 176.600 -0.106 0.000 0.991 144 E CA 1.273 57.606 56.400 -0.112 0.000 0.802 144 E CB 0.029 29.639 29.700 -0.151 0.000 0.759 144 E HN 0.041 nan 8.360 nan 0.000 0.447 145 E N -0.494 119.620 120.200 -0.144 0.000 2.274 145 E HA -0.032 4.316 4.350 -0.004 0.000 0.194 145 E C 0.928 177.512 176.600 -0.026 0.000 0.996 145 E CA 0.907 57.252 56.400 -0.092 0.000 0.840 145 E CB -0.102 29.522 29.700 -0.126 0.000 0.772 145 E HN 0.482 nan 8.360 nan 0.000 0.491 146 G N 1.657 110.444 108.800 -0.022 0.000 2.221 146 G HA2 -0.313 3.644 3.960 -0.004 0.000 0.265 146 G HA3 -0.313 3.644 3.960 -0.004 0.000 0.265 146 G C 0.115 175.007 174.900 -0.015 0.000 1.041 146 G CA 1.052 46.141 45.100 -0.018 0.000 0.807 146 G HN 0.229 nan 8.290 nan 0.000 0.502 147 K N -1.033 119.387 120.400 0.033 0.000 2.480 147 K HA 0.539 4.856 4.320 -0.004 0.000 0.258 147 K C -0.212 176.267 176.600 -0.202 0.000 0.990 147 K CA -1.108 55.145 56.287 -0.055 0.000 0.857 147 K CB 1.553 34.054 32.500 0.002 0.000 1.384 147 K HN 0.061 nan 8.250 nan 0.000 0.446 148 E N 1.110 120.969 120.200 -0.568 0.000 2.391 148 E HA 0.035 4.382 4.350 -0.004 0.000 0.255 148 E C 0.650 176.252 176.600 -1.663 0.000 1.187 148 E CA -0.013 55.802 56.400 -0.976 0.000 0.941 148 E CB 0.304 29.264 29.700 -1.233 0.000 1.010 148 E HN 0.632 nan 8.360 nan 0.000 0.458 149 W N 2.299 122.525 121.300 -1.791 0.000 2.402 149 W HA -0.200 4.457 4.660 -0.005 0.000 0.286 149 W C 1.038 176.873 176.519 -1.140 0.000 1.221 149 W CA 0.940 56.878 57.345 -2.346 0.000 1.257 149 W CB -0.717 27.765 29.460 -1.631 0.000 1.120 149 W HN 0.671 nan 8.180 nan 0.000 0.551 150 Y N 0.935 120.239 120.300 -1.659 0.000 2.578 150 Y HA 0.254 4.802 4.550 -0.004 0.000 0.297 150 Y C 1.597 177.160 175.900 -0.561 0.000 1.176 150 Y CA 0.827 58.173 58.100 -1.256 0.000 1.315 150 Y CB -1.032 36.506 38.460 -1.537 0.000 1.031 150 Y HN 0.041 nan 8.280 nan 0.000 0.524 151 E N -0.758 118.983 120.200 -0.765 0.000 2.489 151 E HA 0.021 4.369 4.350 -0.004 0.000 0.204 151 E C -0.062 176.486 176.600 -0.087 0.000 1.006 151 E CA -0.417 55.767 56.400 -0.360 0.000 0.936 151 E CB 0.107 29.551 29.700 -0.427 0.000 1.002 151 E HN 0.277 nan 8.360 nan 0.000 0.488 152 W N 2.472 123.671 121.300 -0.168 0.000 2.034 152 W HA 0.068 4.726 4.660 -0.004 0.000 0.357 152 W C 0.743 177.251 176.519 -0.018 0.000 1.326 152 W CA -0.906 56.386 57.345 -0.088 0.000 1.318 152 W CB -0.198 29.224 29.460 -0.063 0.000 1.193 152 W HN -0.085 nan 8.180 nan 0.000 0.620 153 D N 0.414 120.952 120.400 0.230 0.000 2.478 153 D HA -0.116 4.521 4.640 -0.004 0.000 0.234 153 D C 1.252 177.665 176.300 0.188 0.000 1.154 153 D CA 0.475 54.562 54.000 0.145 0.000 0.874 153 D CB 0.456 41.302 40.800 0.077 0.000 1.198 153 D HN 0.363 nan 8.370 nan 0.000 0.455 154 E N 1.161 121.446 120.200 0.143 0.000 2.209 154 E HA -0.210 4.138 4.350 -0.004 0.000 0.196 154 E C 1.412 178.117 176.600 0.174 0.000 0.993 154 E CA 1.276 57.769 56.400 0.155 0.000 0.819 154 E CB 0.174 29.939 29.700 0.108 0.000 0.745 154 E HN 0.543 nan 8.360 nan 0.000 0.477 155 E N -0.627 119.659 120.200 0.145 0.000 2.072 155 E HA -0.089 4.258 4.350 -0.004 0.000 0.190 155 E C 1.858 178.570 176.600 0.186 0.000 0.982 155 E CA 0.782 57.261 56.400 0.130 0.000 0.803 155 E CB 0.065 29.814 29.700 0.082 0.000 0.755 155 E HN 0.286 nan 8.360 nan 0.000 0.453 156 L N 0.611 121.971 121.223 0.230 0.000 2.109 156 L HA -0.092 4.246 4.340 -0.004 0.000 0.207 156 L C 2.579 179.846 176.870 0.660 0.000 1.086 156 L CA 0.903 55.954 54.840 0.352 0.000 0.760 156 L CB -0.318 41.859 42.059 0.196 0.000 0.910 156 L HN 0.048 nan 8.230 nan 0.000 0.437 157 K N 0.651 121.414 120.400 0.604 0.000 2.097 157 K HA -0.134 4.184 4.320 -0.004 0.000 0.206 157 K C 1.828 178.796 176.600 0.614 0.000 1.049 157 K CA 1.257 57.973 56.287 0.715 0.000 0.933 157 K CB 0.143 32.927 32.500 0.473 0.000 0.717 157 K HN 0.235 nan 8.250 nan 0.000 0.442 158 R N 0.218 120.937 120.500 0.365 0.000 2.393 158 R HA 0.165 4.503 4.340 -0.004 0.000 0.244 158 R C -0.266 176.086 176.300 0.088 0.000 0.920 158 R CA -0.083 56.137 56.100 0.200 0.000 1.076 158 R CB 0.339 30.729 30.300 0.150 0.000 1.119 158 R HN 0.184 nan 8.270 nan 0.000 0.524 159 R N 1.550 122.129 120.500 0.132 0.000 3.336 159 R HA -0.147 4.190 4.340 -0.004 0.000 0.260 159 R C -0.836 175.460 176.300 -0.006 0.000 1.032 159 R CA 0.377 56.474 56.100 -0.004 0.000 0.693 159 R CB -1.550 28.583 30.300 -0.278 0.000 1.134 159 R HN 0.229 nan 8.270 nan 0.000 0.433 160 E N 0.856 121.083 120.200 0.046 0.000 2.414 160 E HA -0.011 4.337 4.350 -0.004 0.000 0.263 160 E C 0.886 177.491 176.600 0.008 0.000 1.000 160 E CA 0.282 56.696 56.400 0.024 0.000 0.914 160 E CB 0.697 30.422 29.700 0.041 0.000 0.948 160 E HN 0.132 nan 8.360 nan 0.000 0.444 161 K N 2.363 122.758 120.400 -0.009 0.000 2.009 161 K HA -0.243 4.074 4.320 -0.004 0.000 0.210 161 K C 1.748 178.340 176.600 -0.014 0.000 1.049 161 K CA 1.810 58.085 56.287 -0.020 0.000 0.929 161 K CB 0.018 32.505 32.500 -0.023 0.000 0.714 161 K HN 0.540 nan 8.250 nan 0.000 0.440 162 E N 0.305 120.501 120.200 -0.007 0.000 2.072 162 E HA -0.153 4.195 4.350 -0.004 0.000 0.191 162 E C 1.933 178.529 176.600 -0.006 0.000 0.985 162 E CA 0.925 57.319 56.400 -0.009 0.000 0.801 162 E CB -0.025 29.672 29.700 -0.005 0.000 0.750 162 E HN 0.346 nan 8.360 nan 0.000 0.452 163 A N 0.752 123.576 122.820 0.007 0.000 1.972 163 A HA -0.145 4.172 4.320 -0.004 0.000 0.219 163 A C 2.026 179.615 177.584 0.009 0.000 1.169 163 A CA 0.861 52.905 52.037 0.011 0.000 0.635 163 A CB -0.404 18.617 19.000 0.035 0.000 0.810 163 A HN 0.279 nan 8.150 nan 0.000 0.446 164 L N 0.098 121.332 121.223 0.018 0.000 2.056 164 L HA -0.125 4.212 4.340 -0.004 0.000 0.207 164 L C 2.341 179.196 176.870 -0.025 0.000 1.078 164 L CA 1.824 56.675 54.840 0.020 0.000 0.749 164 L CB -0.936 41.133 42.059 0.016 0.000 0.901 164 L HN 0.385 nan 8.230 nan 0.000 0.433 165 K N -0.744 119.635 120.400 -0.036 0.000 2.032 165 K HA -0.171 4.146 4.320 -0.004 0.000 0.209 165 K C 2.157 178.723 176.600 -0.057 0.000 1.048 165 K CA 1.267 57.521 56.287 -0.055 0.000 0.927 165 K CB -0.184 32.290 32.500 -0.044 0.000 0.712 165 K HN 0.314 nan 8.250 nan 0.000 0.441 166 R N 0.533 121.008 120.500 -0.042 0.000 2.073 166 R HA -0.097 4.241 4.340 -0.004 0.000 0.234 166 R C 2.396 178.664 176.300 -0.053 0.000 1.134 166 R CA 1.181 57.256 56.100 -0.042 0.000 0.952 166 R CB -0.606 29.675 30.300 -0.033 0.000 0.850 166 R HN 0.034 nan 8.270 nan 0.000 0.433 167 V N 1.431 121.309 119.914 -0.059 0.000 2.809 167 V HA -0.132 3.985 4.120 -0.004 0.000 0.256 167 V C 1.917 177.963 176.094 -0.081 0.000 1.080 167 V CA 1.058 63.311 62.300 -0.078 0.000 1.102 167 V CB -0.159 31.602 31.823 -0.104 0.000 0.705 167 V HN 0.215 nan 8.190 nan 0.000 0.475 168 L N 1.106 122.273 121.223 -0.094 0.000 2.005 168 L HA -0.107 4.230 4.340 -0.004 0.000 0.207 168 L C 2.159 178.954 176.870 -0.126 0.000 1.072 168 L CA 2.707 57.456 54.840 -0.152 0.000 0.744 168 L CB -1.327 40.591 42.059 -0.235 0.000 0.895 168 L HN 0.511 nan 8.230 nan 0.000 0.433 169 N N -0.380 118.264 118.700 -0.094 0.000 2.149 169 N HA -0.271 4.466 4.740 -0.004 0.000 0.188 169 N C 1.992 177.489 175.510 -0.023 0.000 1.019 169 N CA 1.743 54.762 53.050 -0.052 0.000 0.857 169 N CB -0.233 38.228 38.487 -0.044 0.000 0.997 169 N HN 0.410 nan 8.380 nan 0.000 0.426 170 K N 0.081 120.462 120.400 -0.032 0.000 2.002 170 K HA -0.073 4.245 4.320 -0.004 0.000 0.209 170 K C 0.643 177.242 176.600 -0.002 0.000 1.048 170 K CA 1.161 57.434 56.287 -0.023 0.000 0.930 170 K CB -0.142 32.333 32.500 -0.041 0.000 0.714 170 K HN 0.272 nan 8.250 nan 0.000 0.438 171 L N 1.552 122.775 121.223 -0.000 0.000 2.928 171 L HA 0.160 4.497 4.340 -0.004 0.000 0.236 171 L C 1.596 178.540 176.870 0.123 0.000 1.290 171 L CA -0.255 54.610 54.840 0.042 0.000 1.099 171 L CB 0.241 42.310 42.059 0.017 0.000 1.437 171 L HN 0.157 nan 8.230 nan 0.000 0.493 172 K N 1.177 121.651 120.400 0.124 0.000 2.097 172 K HA -0.102 4.216 4.320 -0.004 0.000 0.205 172 K C 2.022 178.865 176.600 0.406 0.000 1.050 172 K CA 1.393 57.813 56.287 0.223 0.000 0.938 172 K CB -0.033 32.557 32.500 0.149 0.000 0.718 172 K HN 0.428 nan 8.250 nan 0.000 0.442 173 G N 1.147 110.126 108.800 0.299 0.000 2.418 173 G HA2 -0.218 3.739 3.960 -0.004 0.000 0.217 173 G HA3 -0.218 3.739 3.960 -0.004 0.000 0.217 173 G C 1.523 176.642 174.900 0.364 0.000 1.158 173 G CA 0.259 45.575 45.100 0.359 0.000 0.771 173 G HN 0.176 nan 8.290 nan 0.000 0.545 174 R N -0.427 120.214 120.500 0.233 0.000 2.090 174 R HA 0.028 4.365 4.340 -0.004 0.000 0.228 174 R C 2.236 178.680 176.300 0.240 0.000 1.110 174 R CA 0.711 56.903 56.100 0.153 0.000 0.973 174 R CB -0.958 29.402 30.300 0.100 0.000 0.869 174 R HN 0.492 nan 8.270 nan 0.000 0.440 175 F N 0.632 120.663 119.950 0.134 0.000 2.095 175 F HA -0.266 4.258 4.527 -0.005 0.000 0.298 175 F C 1.776 177.608 175.800 0.053 0.000 1.104 175 F CA 1.515 59.556 58.000 0.067 0.000 1.232 175 F CB -0.424 38.539 39.000 -0.062 0.000 0.987 175 F HN -0.079 nan 8.300 nan 0.000 0.475 176 Y N -1.033 119.363 120.300 0.161 0.000 2.457 176 Y HA -0.104 4.444 4.550 -0.003 0.000 0.292 176 Y C 2.111 177.941 175.900 -0.117 0.000 1.125 176 Y CA 1.242 59.410 58.100 0.113 0.000 1.254 176 Y CB -0.848 37.929 38.460 0.527 0.000 1.012 176 Y HN 0.274 nan 8.280 nan 0.000 0.555 177 F N -0.207 119.458 119.950 -0.476 0.000 2.134 177 F HA -0.243 4.281 4.527 -0.005 0.000 0.299 177 F C 2.335 177.827 175.800 -0.514 0.000 1.097 177 F CA 1.822 59.131 58.000 -1.151 0.000 1.264 177 F CB -0.384 37.962 39.000 -1.089 0.000 1.001 177 F HN 0.093 nan 8.300 nan 0.000 0.479 178 H N -0.347 118.495 119.070 -0.379 0.000 2.428 178 H HA -0.045 4.509 4.556 -0.004 0.000 0.296 178 H C 2.639 177.793 175.328 -0.291 0.000 1.062 178 H CA 1.777 57.603 56.048 -0.370 0.000 1.350 178 H CB -0.649 28.986 29.762 -0.211 0.000 1.403 178 H HN 0.403 nan 8.280 nan 0.000 0.533 179 V N -0.374 119.408 119.914 -0.220 0.000 2.453 179 V HA -0.176 3.942 4.120 -0.004 0.000 0.247 179 V C 2.229 178.306 176.094 -0.028 0.000 1.048 179 V CA 1.494 63.715 62.300 -0.131 0.000 1.049 179 V CB -1.088 30.595 31.823 -0.234 0.000 0.672 179 V HN 0.178 nan 8.190 nan 0.000 0.457 180 F N 1.349 121.166 119.950 -0.221 0.000 2.126 180 F HA -0.109 4.416 4.527 -0.003 0.000 0.299 180 F C 2.111 177.766 175.800 -0.241 0.000 1.096 180 F CA 2.369 60.225 58.000 -0.241 0.000 1.255 180 F CB -0.532 38.300 39.000 -0.280 0.000 0.997 180 F HN 0.060 nan 8.300 nan 0.000 0.479 181 V N 0.570 120.193 119.914 -0.485 0.000 2.343 181 V HA -0.282 3.835 4.120 -0.004 0.000 0.247 181 V C 2.482 178.476 176.094 -0.167 0.000 1.051 181 V CA 1.987 64.014 62.300 -0.456 0.000 1.036 181 V CB -0.715 30.853 31.823 -0.425 0.000 0.654 181 V HN 0.364 nan 8.190 nan 0.000 0.451 182 Q N -1.016 118.787 119.800 0.005 0.000 2.119 182 Q HA -0.154 4.184 4.340 -0.004 0.000 0.201 182 Q C 2.064 178.146 176.000 0.136 0.000 0.972 182 Q CA 1.724 57.693 55.803 0.277 0.000 0.847 182 Q CB -0.580 28.404 28.738 0.410 0.000 0.903 182 Q HN 0.696 nan 8.270 nan 0.000 0.433 183 F N 0.991 120.608 119.950 -0.555 0.000 2.065 183 F HA -0.267 4.257 4.527 -0.004 0.000 0.298 183 F C 2.135 177.589 175.800 -0.576 0.000 1.112 183 F CA 1.360 58.646 58.000 -1.190 0.000 1.212 183 F CB -0.177 38.247 39.000 -0.960 0.000 0.975 183 F HN -0.161 nan 8.300 nan 0.000 0.476 184 V N 0.366 119.935 119.914 -0.575 0.000 2.332 184 V HA -0.332 3.785 4.120 -0.004 0.000 0.248 184 V C 2.151 178.085 176.094 -0.267 0.000 1.055 184 V CA 2.242 64.221 62.300 -0.534 0.000 1.038 184 V CB -1.044 30.450 31.823 -0.548 0.000 0.651 184 V HN 0.548 nan 8.190 nan 0.000 0.450 185 F N -0.031 119.801 119.950 -0.196 0.000 2.113 185 F HA -0.165 4.359 4.527 -0.005 0.000 0.297 185 F C 2.021 177.792 175.800 -0.048 0.000 1.103 185 F CA 1.744 59.696 58.000 -0.081 0.000 1.248 185 F CB -0.282 38.701 39.000 -0.029 0.000 0.999 185 F HN 0.117 nan 8.300 nan 0.000 0.475 186 F N 0.467 120.522 119.950 0.175 0.000 2.325 186 F HA -0.034 4.490 4.527 -0.005 0.000 0.299 186 F C 2.134 177.966 175.800 0.054 0.000 1.090 186 F CA 0.952 59.102 58.000 0.249 0.000 1.392 186 F CB -0.410 38.903 39.000 0.522 0.000 1.053 186 F HN -0.173 nan 8.300 nan 0.000 0.521 187 K N 0.170 120.536 120.400 -0.057 0.000 2.103 187 K HA -0.093 4.225 4.320 -0.004 0.000 0.204 187 K C 1.983 178.514 176.600 -0.116 0.000 1.052 187 K CA 1.077 57.262 56.287 -0.171 0.000 0.945 187 K CB -0.322 31.854 32.500 -0.540 0.000 0.722 187 K HN 0.255 nan 8.250 nan 0.000 0.443 188 Q N -1.223 118.478 119.800 -0.166 0.000 2.119 188 Q HA -0.149 4.188 4.340 -0.004 0.000 0.201 188 Q C 1.745 177.671 176.000 -0.123 0.000 0.972 188 Q CA 1.066 56.787 55.803 -0.136 0.000 0.847 188 Q CB -0.184 28.448 28.738 -0.177 0.000 0.903 188 Q HN 0.487 nan 8.270 nan 0.000 0.433 189 W N 1.850 122.929 121.300 -0.369 0.000 2.418 189 W HA -0.153 4.504 4.660 -0.005 0.000 0.292 189 W C 1.636 178.070 176.519 -0.143 0.000 1.213 189 W CA 1.359 58.502 57.345 -0.336 0.000 1.283 189 W CB 0.106 29.253 29.460 -0.521 0.000 1.119 189 W HN 0.236 nan 8.180 nan 0.000 0.542 190 E N 0.909 121.133 120.200 0.040 0.000 2.085 190 E HA -0.288 4.059 4.350 -0.004 0.000 0.194 190 E C 2.234 178.808 176.600 -0.043 0.000 0.994 190 E CA 1.573 57.995 56.400 0.036 0.000 0.801 190 E CB -0.321 29.460 29.700 0.134 0.000 0.743 190 E HN 0.132 nan 8.360 nan 0.000 0.453 191 K N 0.062 120.446 120.400 -0.028 0.000 2.057 191 K HA -0.151 4.167 4.320 -0.004 0.000 0.206 191 K C 2.282 178.903 176.600 0.034 0.000 1.050 191 K CA 0.939 57.251 56.287 0.042 0.000 0.935 191 K CB -0.093 32.458 32.500 0.085 0.000 0.715 191 K HN 0.135 nan 8.250 nan 0.000 0.439 192 L N 1.439 122.550 121.223 -0.185 0.000 2.056 192 L HA -0.113 4.224 4.340 -0.004 0.000 0.207 192 L C 2.395 179.044 176.870 -0.370 0.000 1.078 192 L CA 1.542 56.110 54.840 -0.453 0.000 0.749 192 L CB -0.420 41.226 42.059 -0.688 0.000 0.901 192 L HN 0.087 nan 8.230 nan 0.000 0.433 193 R N -0.548 119.658 120.500 -0.489 0.000 2.081 193 R HA -0.200 4.138 4.340 -0.004 0.000 0.235 193 R C 2.550 178.791 176.300 -0.098 0.000 1.131 193 R CA 1.608 57.495 56.100 -0.354 0.000 0.960 193 R CB -0.336 29.741 30.300 -0.372 0.000 0.856 193 R HN 0.369 nan 8.270 nan 0.000 0.436 194 R N -0.705 119.773 120.500 -0.036 0.000 2.081 194 R HA -0.213 4.124 4.340 -0.004 0.000 0.235 194 R C 2.039 178.381 176.300 0.070 0.000 1.131 194 R CA 1.782 57.901 56.100 0.031 0.000 0.960 194 R CB -0.519 29.816 30.300 0.058 0.000 0.856 194 R HN 0.347 nan 8.270 nan 0.000 0.436 195 Y N 0.600 120.898 120.300 -0.004 0.000 2.181 195 Y HA -0.224 4.324 4.550 -0.004 0.000 0.288 195 Y C 2.207 178.101 175.900 -0.010 0.000 1.146 195 Y CA 1.918 60.040 58.100 0.038 0.000 1.164 195 Y CB -0.302 38.244 38.460 0.143 0.000 0.982 195 Y HN 0.244 nan 8.280 nan 0.000 0.515 196 A N 0.435 123.324 122.820 0.113 0.000 1.877 196 A HA -0.174 4.143 4.320 -0.004 0.000 0.216 196 A C 2.292 179.883 177.584 0.012 0.000 1.186 196 A CA 1.640 53.713 52.037 0.060 0.000 0.620 196 A CB -0.520 18.535 19.000 0.091 0.000 0.822 196 A HN 0.373 nan 8.150 nan 0.000 0.443 197 R N -0.091 120.415 120.500 0.010 0.000 2.096 197 R HA -0.096 4.241 4.340 -0.004 0.000 0.235 197 R C 1.780 178.068 176.300 -0.020 0.000 1.127 197 R CA 1.457 57.561 56.100 0.007 0.000 0.968 197 R CB -0.558 29.748 30.300 0.010 0.000 0.861 197 R HN 0.711 nan 8.270 nan 0.000 0.440 198 E N 0.160 120.330 120.200 -0.051 0.000 2.338 198 E HA -0.113 4.234 4.350 -0.004 0.000 0.197 198 E C 1.222 177.763 176.600 -0.099 0.000 1.007 198 E CA 0.612 56.966 56.400 -0.076 0.000 0.849 198 E CB 0.076 29.713 29.700 -0.105 0.000 0.774 198 E HN 0.216 nan 8.360 nan 0.000 0.506 199 R N -0.708 119.726 120.500 -0.111 0.000 2.427 199 R HA 0.132 4.469 4.340 -0.004 0.000 0.262 199 R C 0.751 177.023 176.300 -0.047 0.000 0.943 199 R CA 0.396 56.436 56.100 -0.100 0.000 1.081 199 R CB 0.936 31.151 30.300 -0.142 0.000 1.166 199 R HN 0.156 nan 8.270 nan 0.000 0.534 200 G N 1.398 110.184 108.800 -0.023 0.000 2.143 200 G HA2 -0.279 3.679 3.960 -0.004 0.000 0.248 200 G HA3 -0.279 3.679 3.960 -0.004 0.000 0.248 200 G C 0.092 175.008 174.900 0.026 0.000 0.991 200 G CA -0.161 44.941 45.100 0.003 0.000 0.689 200 G HN 0.264 nan 8.290 nan 0.000 0.522 201 I N 1.780 122.371 120.570 0.035 0.000 2.315 201 I HA 0.377 4.544 4.170 -0.004 0.000 0.291 201 I C 0.481 176.666 176.117 0.114 0.000 1.006 201 I CA -0.347 60.998 61.300 0.075 0.000 1.265 201 I CB 1.602 39.651 38.000 0.081 0.000 1.387 201 I HN 0.061 nan 8.210 nan 0.000 0.475 202 S N 6.899 122.679 115.700 0.133 0.000 2.508 202 S HA 0.572 5.039 4.470 -0.004 0.000 0.284 202 S C -0.140 174.601 174.600 0.235 0.000 1.192 202 S CA -0.539 57.771 58.200 0.183 0.000 1.070 202 S CB 1.072 64.425 63.200 0.255 0.000 1.004 202 S HN 0.332 nan 8.310 nan 0.000 0.493 203 I N 2.693 123.421 120.570 0.262 0.000 2.321 203 I HA 0.284 4.451 4.170 -0.004 0.000 0.291 203 I C -0.616 175.651 176.117 0.249 0.000 0.998 203 I CA -0.775 60.683 61.300 0.263 0.000 1.227 203 I CB 1.317 39.518 38.000 0.335 0.000 1.368 203 I HN 0.230 nan 8.210 nan 0.000 0.466 204 V N 6.254 126.234 119.914 0.110 0.000 2.368 204 V HA 0.417 4.534 4.120 -0.004 0.000 0.266 204 V C 0.858 176.797 176.094 -0.259 0.000 1.045 204 V CA -0.297 62.033 62.300 0.049 0.000 0.899 204 V CB 0.682 32.539 31.823 0.057 0.000 1.006 204 V HN 0.924 nan 8.190 nan 0.000 0.470 205 G N 2.890 111.338 108.800 -0.587 0.000 2.531 205 G HA2 0.526 4.484 3.960 -0.004 0.000 0.313 205 G HA3 0.526 4.484 3.960 -0.004 0.000 0.313 205 G C -1.272 173.246 174.900 -0.636 0.000 1.238 205 G CA -0.289 43.985 45.100 -1.376 0.000 0.994 205 G HN 0.568 nan 8.290 nan 0.000 0.493 206 D N -0.547 119.503 120.400 -0.583 0.000 2.696 206 D HA 0.410 5.047 4.640 -0.004 0.000 0.251 206 D C -1.225 174.995 176.300 -0.134 0.000 1.188 206 D CA -0.419 53.453 54.000 -0.214 0.000 0.876 206 D CB 1.894 42.583 40.800 -0.187 0.000 1.334 206 D HN 0.008 nan 8.370 nan 0.000 0.540 207 L N 5.803 127.054 121.223 0.046 0.000 2.295 207 L HA 0.421 4.758 4.340 -0.004 0.000 0.281 207 L C -2.188 174.804 176.870 0.203 0.000 1.018 207 L CA -1.625 53.278 54.840 0.105 0.000 0.841 207 L CB 1.638 43.826 42.059 0.215 0.000 1.218 207 L HN 0.177 nan 8.230 nan 0.000 0.424 208 P HA 0.043 nan 4.420 nan 0.000 0.267 208 P C 0.639 178.096 177.300 0.261 0.000 1.200 208 P CA -0.297 62.946 63.100 0.238 0.000 0.772 208 P CB 0.609 32.417 31.700 0.179 0.000 0.855 209 M N 3.607 123.337 119.600 0.216 0.000 2.086 209 M HA -0.064 4.413 4.480 -0.004 0.000 0.261 209 M C -0.251 176.157 176.300 0.180 0.000 1.067 209 M CA 1.771 57.169 55.300 0.163 0.000 1.116 209 M CB -0.624 31.888 32.600 -0.147 0.000 1.348 209 M HN 0.280 nan 8.290 nan 0.000 0.407 210 Y N -0.038 120.440 120.300 0.296 0.000 2.485 210 Y HA 0.543 5.090 4.550 -0.005 0.000 0.345 210 Y C -2.145 173.869 175.900 0.189 0.000 0.998 210 Y CA -2.828 55.393 58.100 0.201 0.000 1.059 210 Y CB 1.018 39.535 38.460 0.094 0.000 1.234 210 Y HN 0.105 nan 8.280 nan 0.000 0.461 211 P HA 0.125 nan 4.420 nan 0.000 0.278 211 P C -0.718 176.675 177.300 0.155 0.000 1.266 211 P CA -0.553 62.690 63.100 0.239 0.000 0.807 211 P CB 1.195 33.046 31.700 0.252 0.000 1.094 212 S N 0.012 115.776 115.700 0.107 0.000 2.593 212 S HA 0.044 4.512 4.470 -0.004 0.000 0.269 212 S C 1.182 175.841 174.600 0.097 0.000 1.334 212 S CA -0.366 57.898 58.200 0.106 0.000 1.015 212 S CB -0.002 63.264 63.200 0.109 0.000 0.912 212 S HN 0.554 nan 8.310 nan 0.000 0.541 213 Y N 2.527 122.820 120.300 -0.012 0.000 2.207 213 Y HA -0.069 4.479 4.550 -0.004 0.000 0.287 213 Y C 1.266 177.308 175.900 0.237 0.000 1.156 213 Y CA 1.356 59.448 58.100 -0.014 0.000 1.182 213 Y CB -0.137 38.250 38.460 -0.123 0.000 0.979 213 Y HN 0.639 nan 8.280 nan 0.000 0.521 214 S N 1.630 117.428 115.700 0.164 0.000 4.087 214 S HA 0.214 4.681 4.470 -0.004 0.000 0.213 214 S C -0.539 174.204 174.600 0.238 0.000 1.415 214 S CA 0.053 58.393 58.200 0.235 0.000 0.893 214 S CB -0.443 62.884 63.200 0.212 0.000 1.529 214 S HN 0.439 nan 8.310 nan 0.000 0.457 215 S N 0.267 116.069 115.700 0.169 0.000 2.556 215 S HA 0.739 5.206 4.470 -0.004 0.000 0.271 215 S C 0.806 175.168 174.600 -0.397 0.000 1.135 215 S CA -0.490 57.665 58.200 -0.074 0.000 0.858 215 S CB 1.367 64.547 63.200 -0.033 0.000 1.114 215 S HN 0.293 nan 8.310 nan 0.000 0.468 216 A N 1.138 123.475 122.820 -0.804 0.000 2.024 216 A HA -0.093 4.224 4.320 -0.004 0.000 0.220 216 A C 1.594 179.099 177.584 -0.132 0.000 1.164 216 A CA 1.893 53.578 52.037 -0.586 0.000 0.643 216 A CB -0.948 17.825 19.000 -0.378 0.000 0.806 216 A HN 0.887 nan 8.150 nan 0.000 0.451 217 D N -0.225 120.134 120.400 -0.068 0.000 2.117 217 D HA -0.086 4.552 4.640 -0.004 0.000 0.198 217 D C 2.057 178.324 176.300 -0.056 0.000 0.982 217 D CA 1.545 55.604 54.000 0.099 0.000 0.828 217 D CB -0.301 40.700 40.800 0.334 0.000 0.967 217 D HN 0.293 nan 8.370 nan 0.000 0.464 218 V N 0.604 120.337 119.914 -0.302 0.000 2.379 218 V HA -0.186 3.931 4.120 -0.004 0.000 0.245 218 V C 2.152 177.874 176.094 -0.621 0.000 1.044 218 V CA 1.072 63.023 62.300 -0.580 0.000 1.036 218 V CB -0.609 30.814 31.823 -0.666 0.000 0.664 218 V HN 0.252 nan 8.190 nan 0.000 0.453 219 W N 2.053 122.659 121.300 -1.157 0.000 2.318 219 W HA -0.285 4.372 4.660 -0.005 0.000 0.313 219 W C 2.623 178.798 176.519 -0.573 0.000 1.221 219 W CA 2.828 59.381 57.345 -1.321 0.000 1.266 219 W CB -0.789 28.027 29.460 -1.074 0.000 1.150 219 W HN 0.425 nan 8.180 nan 0.000 0.496 220 T N -1.863 112.418 114.554 -0.455 0.000 2.942 220 T HA -0.018 4.330 4.350 -0.004 0.000 0.265 220 T C 0.581 175.090 174.700 -0.318 0.000 1.062 220 T CA 1.112 62.927 62.100 -0.475 0.000 1.139 220 T CB -0.474 68.239 68.868 -0.257 0.000 0.883 220 T HN 0.195 nan 8.240 nan 0.000 0.468 221 N N 1.767 120.332 118.700 -0.225 0.000 2.723 221 N HA 0.273 5.011 4.740 -0.004 0.000 0.290 221 N C -2.319 173.166 175.510 -0.041 0.000 1.882 221 N CA -1.452 51.490 53.050 -0.180 0.000 0.851 221 N CB 1.719 40.024 38.487 -0.303 0.000 1.234 221 N HN 0.194 nan 8.380 nan 0.000 0.491 222 P HA -0.228 nan 4.420 nan 0.000 0.217 222 P C 1.209 178.585 177.300 0.126 0.000 1.150 222 P CA 1.379 64.519 63.100 0.066 0.000 0.832 222 P CB 0.332 32.036 31.700 0.006 0.000 0.787 223 E N 0.157 120.360 120.200 0.004 0.000 2.333 223 E HA -0.149 4.198 4.350 -0.004 0.000 0.198 223 E C 1.519 178.067 176.600 -0.087 0.000 1.007 223 E CA 0.881 57.267 56.400 -0.022 0.000 0.845 223 E CB -1.061 28.603 29.700 -0.060 0.000 0.766 223 E HN 0.185 nan 8.360 nan 0.000 0.507 224 L N 0.038 121.125 121.223 -0.228 0.000 2.599 224 L HA 0.230 4.567 4.340 -0.004 0.000 0.230 224 L C 0.042 176.564 176.870 -0.580 0.000 1.141 224 L CA 0.640 55.121 54.840 -0.597 0.000 0.877 224 L CB -0.497 40.857 42.059 -1.175 0.000 1.009 224 L HN -0.031 nan 8.230 nan 0.000 0.447 225 F N -1.594 118.354 119.950 -0.004 0.000 2.611 225 F HA 0.395 4.919 4.527 -0.004 0.000 0.324 225 F C 0.728 176.562 175.800 0.057 0.000 1.061 225 F CA -1.240 56.787 58.000 0.045 0.000 0.954 225 F CB 0.930 39.935 39.000 0.009 0.000 1.301 225 F HN -0.408 nan 8.300 nan 0.000 0.482 226 K N 3.046 123.605 120.400 0.265 0.000 2.150 226 K HA 0.427 4.744 4.320 -0.004 0.000 0.261 226 K C -1.083 175.609 176.600 0.152 0.000 1.127 226 K CA 0.021 56.438 56.287 0.217 0.000 0.989 226 K CB -0.073 32.603 32.500 0.294 0.000 1.475 226 K HN 0.420 nan 8.250 nan 0.000 0.391 227 L N 1.241 122.538 121.223 0.124 0.000 2.303 227 L HA 0.382 4.719 4.340 -0.004 0.000 0.266 227 L C 0.401 177.292 176.870 0.034 0.000 1.011 227 L CA -1.207 53.665 54.840 0.053 0.000 0.818 227 L CB 1.247 43.373 42.059 0.113 0.000 1.326 227 L HN 0.480 nan 8.230 nan 0.000 0.435 228 D N 0.116 120.506 120.400 -0.015 0.000 2.496 228 D HA 0.152 4.789 4.640 -0.004 0.000 0.283 228 D C 1.225 177.538 176.300 0.021 0.000 1.214 228 D CA -0.108 53.887 54.000 -0.008 0.000 1.089 228 D CB 0.214 40.985 40.800 -0.048 0.000 1.141 228 D HN 0.546 nan 8.370 nan 0.000 0.580 229 G N -1.274 107.536 108.800 0.018 0.000 2.448 229 G HA2 -0.190 3.767 3.960 -0.004 0.000 0.219 229 G HA3 -0.190 3.767 3.960 -0.004 0.000 0.219 229 G C 0.732 175.660 174.900 0.046 0.000 1.127 229 G CA 0.589 45.708 45.100 0.032 0.000 0.766 229 G HN 0.522 nan 8.290 nan 0.000 0.552 230 D N 0.319 120.739 120.400 0.033 0.000 2.328 230 D HA 0.170 4.807 4.640 -0.004 0.000 0.221 230 D C 1.350 177.697 176.300 0.079 0.000 1.072 230 D CA -0.114 53.914 54.000 0.047 0.000 0.850 230 D CB 0.364 41.173 40.800 0.016 0.000 0.922 230 D HN 0.299 nan 8.370 nan 0.000 0.516 231 L N -0.607 120.675 121.223 0.099 0.000 4.496 231 L HA -0.260 4.077 4.340 -0.004 0.000 0.419 231 L C 0.368 177.324 176.870 0.143 0.000 1.139 231 L CA 0.881 55.838 54.840 0.195 0.000 0.975 231 L CB -1.637 40.650 42.059 0.378 0.000 2.099 231 L HN 0.009 nan 8.230 nan 0.000 0.818 232 K N 0.929 121.290 120.400 -0.065 0.000 2.144 232 K HA 0.390 4.707 4.320 -0.004 0.000 0.270 232 K C -2.109 174.205 176.600 -0.477 0.000 1.005 232 K CA -1.758 54.316 56.287 -0.355 0.000 0.932 232 K CB 0.773 33.033 32.500 -0.399 0.000 1.021 232 K HN -0.237 nan 8.250 nan 0.000 0.462 233 P HA -0.083 nan 4.420 nan 0.000 0.263 233 P C 0.005 176.997 177.300 -0.513 0.000 1.195 233 P CA 0.080 62.788 63.100 -0.653 0.000 0.762 233 P CB 0.505 31.678 31.700 -0.879 0.000 0.799 234 L N 4.040 125.103 121.223 -0.267 0.000 2.202 234 L HA 0.288 4.625 4.340 -0.004 0.000 0.205 234 L C 0.148 176.646 176.870 -0.621 0.000 1.083 234 L CA 1.532 56.161 54.840 -0.351 0.000 0.790 234 L CB -0.162 41.776 42.059 -0.202 0.000 0.942 234 L HN 0.208 nan 8.230 nan 0.000 0.452 235 F N -1.882 118.043 119.950 -0.041 0.000 2.599 235 F HA 0.593 5.117 4.527 -0.005 0.000 0.311 235 F C -0.185 175.576 175.800 -0.066 0.000 1.076 235 F CA -1.078 56.902 58.000 -0.034 0.000 0.937 235 F CB 1.538 40.526 39.000 -0.019 0.000 1.282 235 F HN -0.305 nan 8.300 nan 0.000 0.460 236 V N -0.723 119.262 119.914 0.118 0.000 3.141 236 V HA 0.998 5.115 4.120 -0.004 0.000 0.312 236 V C -0.544 175.520 176.094 -0.050 0.000 1.157 236 V CA -1.252 61.044 62.300 -0.007 0.000 1.041 236 V CB 1.221 33.047 31.823 0.005 0.000 1.071 236 V HN 1.022 nan 8.190 nan 0.000 0.441 237 A N 0.165 122.909 122.820 -0.127 0.000 2.264 237 A HA 1.057 5.375 4.320 -0.004 0.000 0.304 237 A C 0.524 177.993 177.584 -0.191 0.000 1.100 237 A CA 0.149 52.097 52.037 -0.148 0.000 0.839 237 A CB 0.910 19.700 19.000 -0.350 0.000 1.121 237 A HN 2.563 nan 8.150 nan 0.000 0.496 238 G N -1.865 106.641 108.800 -0.490 0.000 2.336 238 G HA2 0.601 4.558 3.960 -0.004 0.000 0.286 238 G HA3 0.601 4.558 3.960 -0.004 0.000 0.286 238 G C -1.030 173.197 174.900 -1.122 0.000 1.269 238 G CA 0.270 44.713 45.100 -1.096 0.000 0.873 238 G HN 2.090 nan 8.290 nan 0.000 0.494 239 V N -2.611 116.690 119.914 -1.022 0.000 3.007 239 V HA 0.919 5.036 4.120 -0.004 0.000 0.311 239 V C -2.684 172.606 176.094 -1.341 0.000 1.120 239 V CA -2.145 59.450 62.300 -1.175 0.000 0.980 239 V CB 2.152 33.339 31.823 -1.061 0.000 1.033 239 V HN 0.803 nan 8.190 nan 0.000 0.429 240 P HA 0.387 nan 4.420 nan 0.000 0.275 240 P C -2.899 174.075 177.300 -0.544 0.000 1.266 240 P CA -1.837 60.316 63.100 -1.578 0.000 0.793 240 P CB -0.447 30.126 31.700 -1.878 0.000 1.074 241 P HA 0.078 nan 4.420 nan 0.000 0.264 241 P C -0.543 176.772 177.300 0.026 0.000 1.193 241 P CA 0.768 63.817 63.100 -0.084 0.000 0.763 241 P CB 0.071 31.742 31.700 -0.048 0.000 0.810 242 D N 1.902 122.332 120.400 0.049 0.000 2.560 242 D HA 0.263 4.900 4.640 -0.004 0.000 0.277 242 D C 0.929 177.278 176.300 0.081 0.000 1.194 242 D CA -0.299 53.709 54.000 0.014 0.000 1.092 242 D CB -0.148 40.530 40.800 -0.203 0.000 1.169 242 D HN 0.354 nan 8.370 nan 0.000 0.607 243 F N -1.883 118.090 119.950 0.038 0.000 2.714 243 F HA 0.371 4.895 4.527 -0.004 0.000 0.294 243 F C 1.672 177.553 175.800 0.135 0.000 1.120 243 F CA -0.271 57.766 58.000 0.062 0.000 1.398 243 F CB -0.552 38.469 39.000 0.036 0.000 1.120 243 F HN 0.125 nan 8.300 nan 0.000 0.589 244 F N 1.035 120.519 119.950 -0.777 0.000 1.990 244 F HA -0.082 4.442 4.527 -0.005 0.000 0.294 244 F C 2.008 177.680 175.800 -0.212 0.000 1.177 244 F CA 1.185 58.889 58.000 -0.493 0.000 1.167 244 F CB -0.671 37.992 39.000 -0.562 0.000 0.971 244 F HN 0.037 nan 8.300 nan 0.000 0.483 245 S N -0.404 115.327 115.700 0.051 0.000 2.610 245 S HA 0.165 4.632 4.470 -0.004 0.000 0.273 245 S C 0.542 175.154 174.600 0.020 0.000 1.274 245 S CA -0.707 57.513 58.200 0.034 0.000 1.023 245 S CB 1.559 64.793 63.200 0.057 0.000 0.962 245 S HN 0.111 nan 8.310 nan 0.000 0.523 246 K N 1.405 121.813 120.400 0.013 0.000 2.128 246 K HA 0.112 4.430 4.320 -0.004 0.000 0.202 246 K C 1.504 178.107 176.600 0.006 0.000 1.050 246 K CA 0.807 57.102 56.287 0.013 0.000 0.966 246 K CB -0.131 32.374 32.500 0.007 0.000 0.759 246 K HN 0.559 nan 8.250 nan 0.000 0.454 247 T N -0.263 114.290 114.554 -0.002 0.000 3.288 247 T HA 0.379 4.727 4.350 -0.004 0.000 0.293 247 T C 0.332 175.011 174.700 -0.035 0.000 1.008 247 T CA 0.210 62.302 62.100 -0.012 0.000 0.929 247 T CB -0.483 68.381 68.868 -0.006 0.000 1.152 247 T HN 0.436 nan 8.240 nan 0.000 0.517 248 G N 1.759 110.533 108.800 -0.043 0.000 2.750 248 G HA2 -0.155 3.803 3.960 -0.004 0.000 0.228 248 G HA3 -0.155 3.803 3.960 -0.004 0.000 0.228 248 G C -0.975 173.890 174.900 -0.058 0.000 1.367 248 G CA -0.410 44.636 45.100 -0.091 0.000 0.871 248 G HN 0.742 nan 8.290 nan 0.000 0.560 249 Q N -1.175 118.554 119.800 -0.117 0.000 2.340 249 Q HA 0.657 4.994 4.340 -0.004 0.000 0.268 249 Q C -0.881 175.009 176.000 -0.184 0.000 1.031 249 Q CA -1.003 54.765 55.803 -0.058 0.000 0.804 249 Q CB 2.713 31.514 28.738 0.105 0.000 1.286 249 Q HN 0.617 nan 8.270 nan 0.000 0.448 250 L N 2.826 124.022 121.223 -0.045 0.000 2.272 250 L HA 0.285 4.623 4.340 -0.004 0.000 0.284 250 L C -0.326 176.620 176.870 0.128 0.000 1.045 250 L CA -0.080 54.738 54.840 -0.037 0.000 0.842 250 L CB 0.231 42.285 42.059 -0.009 0.000 1.224 250 L HN 0.766 nan 8.230 nan 0.000 0.430 251 W N 3.624 124.925 121.300 0.002 0.000 2.476 251 W HA 0.211 4.868 4.660 -0.004 0.000 0.281 251 W C 1.730 178.245 176.519 -0.007 0.000 1.230 251 W CA 0.593 57.940 57.345 0.003 0.000 1.287 251 W CB -0.784 28.680 29.460 0.007 0.000 1.108 251 W HN 0.811 nan 8.180 nan 0.000 0.567 252 G N 0.085 108.993 108.800 0.180 0.000 2.159 252 G HA2 -0.309 3.648 3.960 -0.004 0.000 0.256 252 G HA3 -0.309 3.648 3.960 -0.004 0.000 0.256 252 G C 0.121 175.050 174.900 0.048 0.000 0.977 252 G CA 0.218 45.370 45.100 0.087 0.000 0.652 252 G HN 0.339 nan 8.290 nan 0.000 0.531 253 N N 2.081 120.809 118.700 0.046 0.000 2.482 253 N HA 0.492 5.230 4.740 -0.004 0.000 0.260 253 N C -2.151 173.254 175.510 -0.176 0.000 1.236 253 N CA -0.798 52.218 53.050 -0.057 0.000 0.938 253 N CB 0.927 39.350 38.487 -0.107 0.000 1.128 253 N HN 0.190 nan 8.380 nan 0.000 0.448 254 P HA 0.026 nan 4.420 nan 0.000 0.275 254 P C -0.392 176.793 177.300 -0.192 0.000 1.227 254 P CA -0.442 62.578 63.100 -0.134 0.000 0.781 254 P CB 0.726 32.382 31.700 -0.073 0.000 0.906 255 V N 1.941 121.777 119.914 -0.131 0.000 2.953 255 V HA 0.331 4.448 4.120 -0.004 0.000 0.304 255 V C -0.120 175.942 176.094 -0.053 0.000 1.073 255 V CA -0.826 61.350 62.300 -0.206 0.000 1.064 255 V CB -0.323 31.497 31.823 -0.004 0.000 1.047 255 V HN 0.351 nan 8.190 nan 0.000 0.478 256 Y N 1.319 121.559 120.300 -0.099 0.000 2.425 256 Y HA 0.206 4.754 4.550 -0.005 0.000 0.331 256 Y C 1.049 176.757 175.900 -0.320 0.000 1.157 256 Y CA 0.097 57.931 58.100 -0.444 0.000 1.372 256 Y CB 0.486 38.246 38.460 -1.167 0.000 1.253 256 Y HN 0.795 nan 8.280 nan 0.000 0.536 257 N N 3.363 122.059 118.700 -0.006 0.000 2.605 257 N HA 0.014 4.751 4.740 -0.004 0.000 0.258 257 N C -0.023 175.515 175.510 0.045 0.000 1.156 257 N CA -0.150 52.944 53.050 0.074 0.000 1.008 257 N CB 0.019 38.568 38.487 0.104 0.000 1.354 257 N HN 0.616 nan 8.380 nan 0.000 0.509 258 W N 1.146 122.436 121.300 -0.017 0.000 2.465 258 W HA -0.101 4.557 4.660 -0.004 0.000 0.268 258 W C 2.070 178.603 176.519 0.025 0.000 1.242 258 W CA 0.523 57.779 57.345 -0.149 0.000 1.248 258 W CB 0.168 29.612 29.460 -0.027 0.000 1.118 258 W HN 0.647 nan 8.180 nan 0.000 0.587 259 E N 0.448 120.810 120.200 0.272 0.000 2.150 259 E HA -0.264 4.083 4.350 -0.004 0.000 0.193 259 E C 1.723 178.385 176.600 0.103 0.000 0.985 259 E CA 1.560 58.061 56.400 0.168 0.000 0.814 259 E CB -0.277 29.501 29.700 0.130 0.000 0.752 259 E HN 0.187 nan 8.360 nan 0.000 0.466 260 E N 0.680 120.954 120.200 0.123 0.000 2.107 260 E HA -0.143 4.205 4.350 -0.004 0.000 0.191 260 E C 1.820 178.421 176.600 0.001 0.000 0.982 260 E CA 1.386 57.812 56.400 0.043 0.000 0.809 260 E CB -0.121 29.585 29.700 0.009 0.000 0.756 260 E HN 0.534 nan 8.360 nan 0.000 0.459 261 H N -0.603 118.381 119.070 -0.143 0.000 2.357 261 H HA -0.067 4.486 4.556 -0.004 0.000 0.301 261 H C 1.929 176.939 175.328 -0.530 0.000 1.082 261 H CA 1.287 57.225 56.048 -0.184 0.000 1.342 261 H CB 0.139 29.914 29.762 0.021 0.000 1.389 261 H HN 0.272 nan 8.280 nan 0.000 0.511 262 E N 1.395 121.343 120.200 -0.420 0.000 2.150 262 E HA -0.148 4.200 4.350 -0.004 0.000 0.193 262 E C 2.290 178.650 176.600 -0.401 0.000 0.985 262 E CA 0.664 56.597 56.400 -0.779 0.000 0.814 262 E CB 0.168 29.731 29.700 -0.229 0.000 0.752 262 E HN 0.271 nan 8.360 nan 0.000 0.466 263 K N 0.644 120.925 120.400 -0.198 0.000 2.097 263 K HA -0.172 4.146 4.320 -0.004 0.000 0.205 263 K C 1.185 177.711 176.600 -0.123 0.000 1.050 263 K CA 1.598 57.815 56.287 -0.116 0.000 0.938 263 K CB 0.077 32.540 32.500 -0.061 0.000 0.718 263 K HN 0.141 nan 8.250 nan 0.000 0.442 264 E N -0.965 119.143 120.200 -0.154 0.000 2.394 264 E HA 0.170 4.518 4.350 -0.004 0.000 0.191 264 E C 0.492 177.025 176.600 -0.111 0.000 1.044 264 E CA 0.255 56.589 56.400 -0.109 0.000 0.939 264 E CB 0.364 30.005 29.700 -0.097 0.000 1.089 264 E HN 0.316 nan 8.360 nan 0.000 0.456 265 G N 1.004 109.686 108.800 -0.196 0.000 2.225 265 G HA2 -0.370 3.588 3.960 -0.004 0.000 0.267 265 G HA3 -0.370 3.588 3.960 -0.004 0.000 0.267 265 G C 0.372 175.277 174.900 0.009 0.000 1.024 265 G CA 0.092 45.122 45.100 -0.117 0.000 0.784 265 G HN 0.505 nan 8.290 nan 0.000 0.507 266 F N -2.278 117.724 119.950 0.085 0.000 3.093 266 F HA -0.335 4.189 4.527 -0.005 0.000 0.287 266 F C 2.014 177.887 175.800 0.121 0.000 0.882 266 F CA 1.659 59.748 58.000 0.148 0.000 1.063 266 F CB -1.558 37.486 39.000 0.074 0.000 1.097 266 F HN 0.611 nan 8.300 nan 0.000 0.604 267 R N -0.417 120.194 120.500 0.185 0.000 2.193 267 R HA -0.111 4.226 4.340 -0.004 0.000 0.213 267 R C 1.878 178.287 176.300 0.182 0.000 1.055 267 R CA 1.223 57.404 56.100 0.135 0.000 0.995 267 R CB -0.599 29.751 30.300 0.083 0.000 0.893 267 R HN 0.564 nan 8.270 nan 0.000 0.459 268 W N 1.087 122.395 121.300 0.013 0.000 2.381 268 W HA -0.041 4.616 4.660 -0.005 0.000 0.301 268 W C 1.209 177.728 176.519 0.001 0.000 1.205 268 W CA 0.959 58.280 57.345 -0.040 0.000 1.285 268 W CB -0.312 29.014 29.460 -0.223 0.000 1.133 268 W HN 0.043 nan 8.180 nan 0.000 0.521 269 W N 0.192 121.566 121.300 0.123 0.000 2.388 269 W HA -0.106 4.551 4.660 -0.004 0.000 0.294 269 W C 2.297 178.767 176.519 -0.082 0.000 1.212 269 W CA 1.417 58.726 57.345 -0.059 0.000 1.271 269 W CB -0.562 28.945 29.460 0.079 0.000 1.126 269 W HN -0.215 nan 8.180 nan 0.000 0.535 270 I N -0.010 120.700 120.570 0.234 0.000 2.226 270 I HA -0.327 3.840 4.170 -0.004 0.000 0.245 270 I C 2.507 178.740 176.117 0.192 0.000 1.100 270 I CA 1.363 62.796 61.300 0.222 0.000 1.374 270 I CB -0.519 37.521 38.000 0.066 0.000 1.057 270 I HN -0.081 nan 8.210 nan 0.000 0.413 271 R N 0.223 120.766 120.500 0.072 0.000 2.096 271 R HA -0.117 4.220 4.340 -0.004 0.000 0.235 271 R C 2.440 178.781 176.300 0.068 0.000 1.127 271 R CA 1.067 57.189 56.100 0.038 0.000 0.968 271 R CB -0.283 30.029 30.300 0.020 0.000 0.861 271 R HN 0.372 nan 8.270 nan 0.000 0.440 272 R N 0.088 120.484 120.500 -0.173 0.000 2.083 272 R HA -0.111 4.226 4.340 -0.004 0.000 0.237 272 R C 2.293 178.497 176.300 -0.161 0.000 1.137 272 R CA 1.476 57.319 56.100 -0.428 0.000 0.951 272 R CB -0.322 29.524 30.300 -0.757 0.000 0.851 272 R HN 0.071 nan 8.270 nan 0.000 0.434 273 V N 1.085 120.971 119.914 -0.048 0.000 2.323 273 V HA -0.214 3.904 4.120 -0.004 0.000 0.244 273 V C 2.229 178.213 176.094 -0.183 0.000 1.041 273 V CA 1.303 63.524 62.300 -0.132 0.000 1.025 273 V CB -0.416 31.247 31.823 -0.268 0.000 0.656 273 V HN 0.202 nan 8.190 nan 0.000 0.451 274 L N -0.084 121.153 121.223 0.024 0.000 2.013 274 L HA -0.246 4.091 4.340 -0.004 0.000 0.212 274 L C 2.521 179.448 176.870 0.094 0.000 1.073 274 L CA 2.571 57.499 54.840 0.147 0.000 0.753 274 L CB -0.854 41.339 42.059 0.223 0.000 0.890 274 L HN 0.567 nan 8.230 nan 0.000 0.432 275 H N -0.784 118.317 119.070 0.052 0.000 2.319 275 H HA -0.147 4.407 4.556 -0.005 0.000 0.299 275 H C 2.071 177.418 175.328 0.032 0.000 1.092 275 H CA 2.246 58.385 56.048 0.152 0.000 1.302 275 H CB -0.074 29.858 29.762 0.284 0.000 1.373 275 H HN 0.363 nan 8.280 nan 0.000 0.497 276 N N 0.101 118.761 118.700 -0.068 0.000 2.309 276 N HA -0.100 4.638 4.740 -0.004 0.000 0.182 276 N C 1.768 177.210 175.510 -0.113 0.000 1.018 276 N CA 0.912 53.900 53.050 -0.104 0.000 0.876 276 N CB 0.053 38.590 38.487 0.084 0.000 0.972 276 N HN 0.410 nan 8.380 nan 0.000 0.434 277 L N 1.097 122.264 121.223 -0.093 0.000 2.465 277 L HA -0.051 4.286 4.340 -0.004 0.000 0.224 277 L C 2.010 178.840 176.870 -0.067 0.000 1.145 277 L CA 0.646 55.439 54.840 -0.079 0.000 0.834 277 L CB -0.079 41.922 42.059 -0.098 0.000 0.944 277 L HN 0.052 nan 8.230 nan 0.000 0.451 278 K N 0.055 120.400 120.400 -0.092 0.000 2.209 278 K HA -0.111 4.206 4.320 -0.004 0.000 0.204 278 K C 1.827 178.394 176.600 -0.054 0.000 1.048 278 K CA 1.063 57.326 56.287 -0.040 0.000 0.940 278 K CB 0.065 32.556 32.500 -0.014 0.000 0.729 278 K HN 0.336 nan 8.250 nan 0.000 0.451 279 L N -1.174 119.869 121.223 -0.299 0.000 2.362 279 L HA 0.193 4.531 4.340 -0.004 0.000 0.204 279 L C 0.539 177.210 176.870 -0.332 0.000 1.060 279 L CA 0.136 54.683 54.840 -0.489 0.000 0.827 279 L CB 0.132 41.228 42.059 -1.606 0.000 1.027 279 L HN -0.048 nan 8.230 nan 0.000 0.474 280 F N -0.817 119.195 119.950 0.102 0.000 2.579 280 F HA 0.310 4.834 4.527 -0.004 0.000 0.324 280 F C 0.865 176.658 175.800 -0.013 0.000 1.058 280 F CA -0.992 57.054 58.000 0.077 0.000 0.944 280 F CB 1.327 40.340 39.000 0.022 0.000 1.245 280 F HN -0.187 nan 8.300 nan 0.000 0.477 281 D N 0.440 120.946 120.400 0.176 0.000 2.259 281 D HA 0.054 4.692 4.640 -0.004 0.000 0.216 281 D C -0.239 175.824 176.300 -0.394 0.000 0.961 281 D CA 1.380 55.302 54.000 -0.130 0.000 0.878 281 D CB 0.368 41.089 40.800 -0.131 0.000 1.009 281 D HN 0.120 nan 8.370 nan 0.000 0.490 282 F N 0.452 120.456 119.950 0.090 0.000 2.546 282 F HA 0.427 4.952 4.527 -0.004 0.000 0.320 282 F C -0.145 175.674 175.800 0.032 0.000 1.076 282 F CA -0.879 57.151 58.000 0.050 0.000 0.928 282 F CB 1.831 40.888 39.000 0.095 0.000 1.189 282 F HN -0.350 nan 8.300 nan 0.000 0.465 283 L N 3.280 124.632 121.223 0.215 0.000 2.316 283 L HA 0.504 4.842 4.340 -0.004 0.000 0.280 283 L C -0.057 176.970 176.870 0.263 0.000 1.006 283 L CA -0.663 54.283 54.840 0.177 0.000 0.836 283 L CB 1.500 43.672 42.059 0.188 0.000 1.221 283 L HN 0.562 nan 8.230 nan 0.000 0.418 284 R N 3.905 124.515 120.500 0.183 0.000 2.316 284 R HA 0.355 4.692 4.340 -0.004 0.000 0.314 284 R C -0.738 175.727 176.300 0.276 0.000 1.069 284 R CA -0.430 55.802 56.100 0.220 0.000 0.959 284 R CB 0.520 30.921 30.300 0.168 0.000 0.987 284 R HN 0.607 nan 8.270 nan 0.000 0.446 285 L N 4.928 126.366 121.223 0.359 0.000 2.302 285 L HA 0.129 4.466 4.340 -0.004 0.000 0.285 285 L C 0.121 177.245 176.870 0.424 0.000 1.090 285 L CA -0.531 54.593 54.840 0.474 0.000 0.866 285 L CB 0.650 43.113 42.059 0.674 0.000 1.244 285 L HN 0.610 nan 8.230 nan 0.000 0.435 286 D N 2.339 122.949 120.400 0.350 0.000 2.493 286 D HA -0.125 4.512 4.640 -0.004 0.000 0.240 286 D C 0.794 177.284 176.300 0.316 0.000 1.142 286 D CA 0.502 54.675 54.000 0.288 0.000 0.872 286 D CB 0.353 41.305 40.800 0.253 0.000 1.173 286 D HN 0.485 nan 8.370 nan 0.000 0.467 287 H N 2.614 121.792 119.070 0.181 0.000 2.677 287 H HA -0.265 4.288 4.556 -0.004 0.000 0.321 287 H C 0.347 175.765 175.328 0.151 0.000 1.171 287 H CA 0.601 56.771 56.048 0.204 0.000 1.139 287 H CB -1.745 28.145 29.762 0.213 0.000 1.515 287 H HN 0.543 nan 8.280 nan 0.000 0.423 288 F N 1.784 121.775 119.950 0.068 0.000 2.154 288 F HA -0.256 4.268 4.527 -0.005 0.000 0.301 288 F C 2.426 178.225 175.800 -0.001 0.000 1.087 288 F CA 2.080 60.158 58.000 0.131 0.000 1.274 288 F CB -0.099 39.002 39.000 0.168 0.000 1.009 288 F HN 0.506 nan 8.300 nan 0.000 0.485 289 R N 0.513 120.982 120.500 -0.051 0.000 2.200 289 R HA -0.018 4.320 4.340 -0.004 0.000 0.234 289 R C 2.167 178.307 176.300 -0.266 0.000 1.127 289 R CA 1.488 57.503 56.100 -0.142 0.000 0.989 289 R CB -1.977 28.280 30.300 -0.072 0.000 0.869 289 R HN 0.267 nan 8.270 nan 0.000 0.459 290 G N -0.266 108.287 108.800 -0.411 0.000 2.498 290 G HA2 -0.187 3.771 3.960 -0.004 0.000 0.219 290 G HA3 -0.187 3.771 3.960 -0.004 0.000 0.219 290 G C 0.940 175.702 174.900 -0.231 0.000 1.119 290 G CA 0.432 45.438 45.100 -0.157 0.000 0.766 290 G HN 0.414 nan 8.290 nan 0.000 0.552 291 F N 0.013 119.791 119.950 -0.287 0.000 2.558 291 F HA 0.121 4.645 4.527 -0.005 0.000 0.298 291 F C 2.551 178.095 175.800 -0.426 0.000 1.119 291 F CA 0.807 58.520 58.000 -0.477 0.000 1.451 291 F CB 0.340 39.004 39.000 -0.560 0.000 1.091 291 F HN 0.136 nan 8.300 nan 0.000 0.563 292 E N 0.853 120.957 120.200 -0.160 0.000 2.099 292 E HA 0.203 4.551 4.350 -0.004 0.000 0.191 292 E C 0.098 176.656 176.600 -0.070 0.000 0.962 292 E CA 0.767 57.097 56.400 -0.116 0.000 0.826 292 E CB 0.436 30.077 29.700 -0.098 0.000 0.788 292 E HN 0.148 nan 8.360 nan 0.000 0.461 293 A N 0.069 122.883 122.820 -0.009 0.000 2.577 293 A HA 0.515 4.832 4.320 -0.004 0.000 0.297 293 A C -1.686 176.154 177.584 0.425 0.000 1.060 293 A CA -0.732 51.384 52.037 0.130 0.000 0.697 293 A CB 0.546 19.558 19.000 0.021 0.000 1.281 293 A HN 0.262 nan 8.150 nan 0.000 0.402 294 Y N -0.615 119.963 120.300 0.464 0.000 2.499 294 Y HA 0.742 5.290 4.550 -0.004 0.000 0.347 294 Y C -0.490 175.626 175.900 0.359 0.000 0.987 294 Y CA -1.590 56.836 58.100 0.543 0.000 1.044 294 Y CB 1.272 40.021 38.460 0.481 0.000 1.245 294 Y HN 0.803 nan 8.280 nan 0.000 0.461 295 W N 5.128 126.353 121.300 -0.125 0.000 2.345 295 W HA 0.333 4.990 4.660 -0.005 0.000 0.308 295 W C -1.121 175.228 176.519 -0.283 0.000 1.273 295 W CA -0.145 56.790 57.345 -0.682 0.000 1.243 295 W CB 1.203 30.043 29.460 -1.033 0.000 1.260 295 W HN 0.891 nan 8.180 nan 0.000 0.509 296 E N 5.489 125.188 120.200 -0.835 0.000 2.185 296 E HA 0.342 4.690 4.350 -0.004 0.000 0.261 296 E C -1.390 174.825 176.600 -0.642 0.000 0.879 296 E CA -0.511 55.587 56.400 -0.503 0.000 0.756 296 E CB 1.797 31.213 29.700 -0.473 0.000 1.152 296 E HN 0.329 nan 8.360 nan 0.000 0.416 297 V N 2.287 122.018 119.914 -0.304 0.000 2.680 297 V HA 0.668 4.785 4.120 -0.004 0.000 0.309 297 V C -2.744 173.418 176.094 0.114 0.000 1.052 297 V CA -2.640 59.557 62.300 -0.171 0.000 0.908 297 V CB 1.507 33.234 31.823 -0.160 0.000 1.001 297 V HN 0.570 nan 8.190 nan 0.000 0.431 298 P HA 0.056 nan 4.420 nan 0.000 0.265 298 P C -1.003 176.244 177.300 -0.090 0.000 1.187 298 P CA 0.406 63.472 63.100 -0.056 0.000 0.766 298 P CB -0.047 31.599 31.700 -0.090 0.000 0.820 299 Y N 2.644 122.772 120.300 -0.286 0.000 2.497 299 Y HA 0.322 4.869 4.550 -0.004 0.000 0.334 299 Y C 1.655 177.435 175.900 -0.200 0.000 1.199 299 Y CA 1.838 59.795 58.100 -0.238 0.000 1.425 299 Y CB -0.018 38.267 38.460 -0.291 0.000 1.291 299 Y HN 0.782 nan 8.280 nan 0.000 0.562 300 G N 3.602 111.869 108.800 -0.888 0.000 2.254 300 G HA2 -0.273 3.684 3.960 -0.004 0.000 0.225 300 G HA3 -0.273 3.684 3.960 -0.004 0.000 0.225 300 G C 0.038 174.728 174.900 -0.350 0.000 1.003 300 G CA 0.021 44.724 45.100 -0.661 0.000 0.622 300 G HN 0.702 nan 8.290 nan 0.000 0.507 301 E N 1.103 121.151 120.200 -0.254 0.000 2.392 301 E HA 0.505 4.853 4.350 -0.004 0.000 0.264 301 E C 1.346 177.864 176.600 -0.136 0.000 1.024 301 E CA 0.247 56.555 56.400 -0.153 0.000 0.903 301 E CB 0.458 30.096 29.700 -0.104 0.000 0.963 301 E HN 0.464 nan 8.360 nan 0.000 0.432 302 E N 1.413 121.554 120.200 -0.099 0.000 2.230 302 E HA 0.006 4.353 4.350 -0.004 0.000 0.192 302 E C 0.482 177.053 176.600 -0.050 0.000 0.987 302 E CA 0.921 57.275 56.400 -0.076 0.000 0.841 302 E CB 0.263 29.926 29.700 -0.062 0.000 0.783 302 E HN 0.684 nan 8.360 nan 0.000 0.481 303 T N -3.454 111.076 114.554 -0.039 0.000 2.858 303 T HA 0.591 4.939 4.350 -0.004 0.000 0.285 303 T C 0.249 174.945 174.700 -0.005 0.000 1.052 303 T CA -0.478 61.610 62.100 -0.021 0.000 1.009 303 T CB 1.855 70.716 68.868 -0.013 0.000 1.241 303 T HN -0.101 nan 8.240 nan 0.000 0.542 304 A N 0.482 123.311 122.820 0.014 0.000 2.460 304 A HA 0.514 4.831 4.320 -0.004 0.000 0.258 304 A C 1.690 179.399 177.584 0.207 0.000 1.300 304 A CA -0.206 51.891 52.037 0.099 0.000 0.913 304 A CB -0.740 18.279 19.000 0.033 0.000 1.031 304 A HN 0.648 nan 8.150 nan 0.000 0.512 305 V N 0.606 120.583 119.914 0.104 0.000 2.379 305 V HA -0.146 3.971 4.120 -0.004 0.000 0.245 305 V C 1.278 177.480 176.094 0.180 0.000 1.044 305 V CA 1.488 63.856 62.300 0.114 0.000 1.036 305 V CB -0.456 31.396 31.823 0.048 0.000 0.664 305 V HN 0.628 nan 8.190 nan 0.000 0.453 306 N N 0.762 119.517 118.700 0.091 0.000 2.758 306 N HA 0.202 4.939 4.740 -0.004 0.000 0.293 306 N C 0.376 175.825 175.510 -0.101 0.000 1.273 306 N CA 0.202 53.264 53.050 0.020 0.000 1.022 306 N CB 0.690 39.170 38.487 -0.012 0.000 1.334 306 N HN 0.495 nan 8.380 nan 0.000 0.519 307 G N 0.659 109.342 108.800 -0.195 0.000 2.671 307 G HA2 0.668 4.625 3.960 -0.004 0.000 0.275 307 G HA3 0.668 4.625 3.960 -0.004 0.000 0.275 307 G C -0.273 173.842 174.900 -1.309 0.000 1.368 307 G CA -0.476 44.049 45.100 -0.958 0.000 1.044 307 G HN 0.381 nan 8.290 nan 0.000 0.543 308 R N -2.467 116.939 120.500 -1.823 0.000 2.692 308 R HA 0.327 4.664 4.340 -0.004 0.000 0.269 308 R C -1.985 173.738 176.300 -0.960 0.000 1.030 308 R CA -1.026 54.395 56.100 -1.132 0.000 0.882 308 R CB 1.063 31.059 30.300 -0.507 0.000 1.250 308 R HN 0.489 nan 8.270 nan 0.000 0.465 309 W N 1.633 122.797 121.300 -0.226 0.000 2.311 309 W HA 0.462 5.120 4.660 -0.005 0.000 0.310 309 W C -0.389 175.960 176.519 -0.284 0.000 1.274 309 W CA -0.416 56.859 57.345 -0.117 0.000 1.215 309 W CB 1.592 31.088 29.460 0.060 0.000 1.227 309 W HN 0.153 nan 8.180 nan 0.000 0.523 310 V N 5.547 125.331 119.914 -0.218 0.000 2.448 310 V HA 0.251 4.368 4.120 -0.004 0.000 0.295 310 V C 0.179 176.146 176.094 -0.212 0.000 1.025 310 V CA -1.647 60.438 62.300 -0.358 0.000 0.859 310 V CB 1.212 32.601 31.823 -0.723 0.000 0.988 310 V HN 0.273 nan 8.190 nan 0.000 0.431 311 K N 3.329 123.691 120.400 -0.062 0.000 2.412 311 K HA 0.553 4.870 4.320 -0.004 0.000 0.281 311 K C 0.144 176.758 176.600 0.025 0.000 1.027 311 K CA 0.197 56.476 56.287 -0.013 0.000 0.989 311 K CB 1.391 33.882 32.500 -0.016 0.000 0.935 311 K HN 0.830 nan 8.250 nan 0.000 0.475 312 A N 4.384 127.174 122.820 -0.050 0.000 2.330 312 A HA 0.536 4.854 4.320 -0.004 0.000 0.329 312 A C -2.207 175.170 177.584 -0.345 0.000 1.135 312 A CA -1.473 50.366 52.037 -0.329 0.000 0.817 312 A CB 0.843 19.395 19.000 -0.745 0.000 1.269 312 A HN 0.442 nan 8.150 nan 0.000 0.469 313 P HA 0.164 nan 4.420 nan 0.000 0.214 313 P C 0.870 177.973 177.300 -0.328 0.000 1.826 313 P CA 0.224 63.207 63.100 -0.196 0.000 0.977 313 P CB 0.095 31.832 31.700 0.062 0.000 1.930 314 G N 1.934 110.548 108.800 -0.310 0.000 2.408 314 G HA2 -0.236 3.722 3.960 -0.004 0.000 0.217 314 G HA3 -0.236 3.722 3.960 -0.004 0.000 0.217 314 G C 1.540 176.376 174.900 -0.107 0.000 1.150 314 G CA 0.538 45.479 45.100 -0.266 0.000 0.776 314 G HN 0.247 nan 8.290 nan 0.000 0.542 315 K N 0.353 120.764 120.400 0.018 0.000 2.026 315 K HA -0.070 4.247 4.320 -0.004 0.000 0.208 315 K C 2.881 179.537 176.600 0.094 0.000 1.048 315 K CA 1.909 58.313 56.287 0.195 0.000 0.929 315 K CB -0.382 32.215 32.500 0.163 0.000 0.713 315 K HN 0.420 nan 8.250 nan 0.000 0.439 316 T N 0.461 114.997 114.554 -0.030 0.000 2.857 316 T HA -0.109 4.239 4.350 -0.004 0.000 0.266 316 T C 1.736 176.205 174.700 -0.385 0.000 1.048 316 T CA 0.972 63.050 62.100 -0.037 0.000 1.139 316 T CB -0.311 68.652 68.868 0.159 0.000 0.874 316 T HN 0.082 nan 8.240 nan 0.000 0.455 317 L N 0.191 120.892 121.223 -0.871 0.000 2.017 317 L HA 0.183 4.520 4.340 -0.004 0.000 0.208 317 L C 2.027 178.233 176.870 -1.106 0.000 1.073 317 L CA 1.616 55.529 54.840 -1.546 0.000 0.745 317 L CB -0.838 40.230 42.059 -1.652 0.000 0.894 317 L HN 0.196 nan 8.230 nan 0.000 0.432 318 F N -0.331 119.063 119.950 -0.927 0.000 2.512 318 F HA -0.008 4.516 4.527 -0.004 0.000 0.296 318 F C 2.454 177.672 175.800 -0.971 0.000 1.110 318 F CA 1.021 58.335 58.000 -1.144 0.000 1.446 318 F CB -0.186 37.805 39.000 -1.682 0.000 1.092 318 F HN 0.068 nan 8.300 nan 0.000 0.554 319 K N 0.793 120.961 120.400 -0.386 0.000 2.057 319 K HA -0.204 4.114 4.320 -0.004 0.000 0.207 319 K C 2.218 178.825 176.600 0.012 0.000 1.049 319 K CA 1.328 57.654 56.287 0.064 0.000 0.931 319 K CB -0.027 32.590 32.500 0.196 0.000 0.714 319 K HN 0.055 nan 8.250 nan 0.000 0.440 320 K N 0.513 120.854 120.400 -0.098 0.000 2.062 320 K HA -0.045 4.272 4.320 -0.004 0.000 0.205 320 K C 2.154 178.723 176.600 -0.051 0.000 1.051 320 K CA 0.928 57.184 56.287 -0.053 0.000 0.941 320 K CB -0.024 32.422 32.500 -0.090 0.000 0.719 320 K HN 0.192 nan 8.250 nan 0.000 0.440 321 L N 0.880 122.016 121.223 -0.145 0.000 2.083 321 L HA -0.181 4.156 4.340 -0.004 0.000 0.209 321 L C 2.155 179.253 176.870 0.381 0.000 1.083 321 L CA 0.564 55.464 54.840 0.100 0.000 0.752 321 L CB -0.213 41.748 42.059 -0.164 0.000 0.899 321 L HN 0.185 nan 8.230 nan 0.000 0.433 322 L N -1.099 120.264 121.223 0.234 0.000 2.395 322 L HA -0.034 4.303 4.340 -0.004 0.000 0.218 322 L C 2.516 179.525 176.870 0.233 0.000 1.130 322 L CA 1.188 56.212 54.840 0.306 0.000 0.826 322 L CB -0.823 41.399 42.059 0.272 0.000 0.941 322 L HN 0.165 nan 8.230 nan 0.000 0.451 323 S N -1.186 114.633 115.700 0.199 0.000 2.371 323 S HA -0.117 4.350 4.470 -0.004 0.000 0.224 323 S C 1.834 176.507 174.600 0.122 0.000 1.029 323 S CA 0.713 59.013 58.200 0.167 0.000 0.978 323 S CB -0.176 63.139 63.200 0.191 0.000 0.833 323 S HN 0.322 nan 8.310 nan 0.000 0.466 324 Y N 0.216 120.427 120.300 -0.148 0.000 2.314 324 Y HA 0.155 4.702 4.550 -0.005 0.000 0.293 324 Y C 0.428 175.905 175.900 -0.705 0.000 1.129 324 Y CA 0.108 57.915 58.100 -0.488 0.000 1.201 324 Y CB -0.070 37.964 38.460 -0.710 0.000 0.999 324 Y HN 0.178 nan 8.280 nan 0.000 0.541 325 F N 0.463 120.541 119.950 0.213 0.000 2.523 325 F HA 0.346 4.870 4.527 -0.005 0.000 0.322 325 F C -1.865 173.986 175.800 0.085 0.000 1.361 325 F CA -1.964 56.099 58.000 0.106 0.000 1.151 325 F CB 0.805 39.845 39.000 0.068 0.000 1.391 325 F HN -0.144 nan 8.300 nan 0.000 0.566 326 P HA -0.118 nan 4.420 nan 0.000 0.230 326 P C 0.814 178.184 177.300 0.117 0.000 1.158 326 P CA 1.073 64.256 63.100 0.138 0.000 0.769 326 P CB 0.244 31.992 31.700 0.081 0.000 0.807 327 K N -0.767 119.692 120.400 0.097 0.000 2.459 327 K HA 0.010 4.328 4.320 -0.004 0.000 0.193 327 K C 0.256 176.891 176.600 0.058 0.000 1.030 327 K CA -0.119 56.206 56.287 0.063 0.000 1.026 327 K CB -0.467 32.051 32.500 0.030 0.000 0.809 327 K HN -0.022 nan 8.250 nan 0.000 0.504 328 N N 0.974 119.713 118.700 0.066 0.000 2.471 328 N HA -0.087 4.650 4.740 -0.004 0.000 0.286 328 N C -2.271 173.214 175.510 -0.041 0.000 1.327 328 N CA 0.140 53.228 53.050 0.064 0.000 0.657 328 N CB 0.035 38.622 38.487 0.166 0.000 0.901 328 N HN 0.091 nan 8.380 nan 0.000 0.531 329 P HA 0.121 nan 4.420 nan 0.000 0.255 329 P C -0.006 177.245 177.300 -0.083 0.000 1.248 329 P CA 0.243 63.134 63.100 -0.349 0.000 0.807 329 P CB -0.073 31.276 31.700 -0.585 0.000 1.150 330 F N 0.862 120.943 119.950 0.218 0.000 2.396 330 F HA 0.358 4.882 4.527 -0.004 0.000 0.343 330 F C 1.117 177.012 175.800 0.158 0.000 1.104 330 F CA -0.741 57.370 58.000 0.184 0.000 1.161 330 F CB 0.533 39.620 39.000 0.145 0.000 1.146 330 F HN -0.286 nan 8.300 nan 0.000 0.522 331 I N 2.256 123.027 120.570 0.335 0.000 2.509 331 I HA 0.534 4.702 4.170 -0.004 0.000 0.293 331 I C -0.475 175.707 176.117 0.109 0.000 1.020 331 I CA -1.039 60.358 61.300 0.162 0.000 1.088 331 I CB 1.901 40.004 38.000 0.170 0.000 1.267 331 I HN 0.674 nan 8.210 nan 0.000 0.430 332 A N 5.174 127.935 122.820 -0.098 0.000 2.289 332 A HA 0.281 4.599 4.320 -0.004 0.000 0.298 332 A C 0.052 177.630 177.584 -0.010 0.000 1.208 332 A CA -0.351 51.552 52.037 -0.223 0.000 0.845 332 A CB 0.451 18.897 19.000 -0.924 0.000 1.125 332 A HN 0.703 nan 8.150 nan 0.000 0.517 333 E N 3.091 123.379 120.200 0.148 0.000 1.865 333 E HA 0.043 4.390 4.350 -0.004 0.000 0.269 333 E C -0.846 175.864 176.600 0.184 0.000 1.177 333 E CA -0.157 56.338 56.400 0.158 0.000 0.932 333 E CB 0.260 30.073 29.700 0.188 0.000 1.066 333 E HN 0.629 nan 8.360 nan 0.000 0.405 334 D N 4.325 124.791 120.400 0.110 0.000 2.892 334 D HA 0.116 4.753 4.640 -0.004 0.000 0.291 334 D C 0.058 176.430 176.300 0.121 0.000 1.341 334 D CA -0.382 53.691 54.000 0.122 0.000 0.844 334 D CB -0.427 40.382 40.800 0.015 0.000 1.093 334 D HN 0.233 nan 8.370 nan 0.000 0.480 335 L N 0.528 121.842 121.223 0.151 0.000 2.289 335 L HA 0.677 5.015 4.340 -0.004 0.000 0.285 335 L C 0.891 177.822 176.870 0.103 0.000 1.049 335 L CA -0.325 54.602 54.840 0.146 0.000 0.804 335 L CB 1.470 43.650 42.059 0.201 0.000 1.195 335 L HN 0.292 nan 8.230 nan 0.000 0.428 336 G N 2.071 110.853 108.800 -0.031 0.000 3.019 336 G HA2 -0.155 3.802 3.960 -0.004 0.000 0.686 336 G HA3 -0.155 3.802 3.960 -0.004 0.000 0.686 336 G C -0.306 174.604 174.900 0.017 0.000 1.056 336 G CA -0.742 44.239 45.100 -0.199 0.000 0.774 336 G HN 0.676 nan 8.290 nan 0.000 0.583 337 F N -1.644 118.301 119.950 -0.007 0.000 3.074 337 F HA -0.205 4.319 4.527 -0.004 0.000 0.287 337 F C 1.116 176.887 175.800 -0.048 0.000 0.932 337 F CA 0.927 58.934 58.000 0.012 0.000 0.995 337 F CB -1.650 37.440 39.000 0.150 0.000 0.966 337 F HN 0.848 nan 8.300 nan 0.000 0.721 338 I N 1.250 121.850 120.570 0.049 0.000 2.365 338 I HA 0.468 4.635 4.170 -0.004 0.000 0.291 338 I C 0.790 176.894 176.117 -0.022 0.000 1.004 338 I CA 0.136 61.449 61.300 0.021 0.000 1.311 338 I CB 0.852 38.867 38.000 0.024 0.000 1.401 338 I HN 0.267 nan 8.210 nan 0.000 0.491 339 T N 1.374 115.900 114.554 -0.046 0.000 2.927 339 T HA 0.362 4.710 4.350 -0.004 0.000 0.286 339 T C 0.568 175.249 174.700 -0.030 0.000 1.040 339 T CA -0.719 61.345 62.100 -0.060 0.000 1.010 339 T CB 1.399 70.198 68.868 -0.115 0.000 1.177 339 T HN 0.484 nan 8.240 nan 0.000 0.546 340 D N 0.206 120.586 120.400 -0.032 0.000 2.178 340 D HA -0.028 4.609 4.640 -0.004 0.000 0.202 340 D C 1.839 178.150 176.300 0.018 0.000 0.974 340 D CA 1.065 55.059 54.000 -0.010 0.000 0.841 340 D CB -0.090 40.692 40.800 -0.030 0.000 0.953 340 D HN 0.714 nan 8.370 nan 0.000 0.478 341 E N 0.003 120.195 120.200 -0.013 0.000 2.085 341 E HA -0.125 4.222 4.350 -0.004 0.000 0.194 341 E C 2.245 178.886 176.600 0.068 0.000 0.994 341 E CA 0.670 57.076 56.400 0.011 0.000 0.801 341 E CB -0.037 29.634 29.700 -0.047 0.000 0.743 341 E HN 0.091 nan 8.360 nan 0.000 0.453 342 V N 0.786 120.723 119.914 0.038 0.000 2.307 342 V HA -0.231 3.887 4.120 -0.004 0.000 0.245 342 V C 2.164 178.347 176.094 0.148 0.000 1.045 342 V CA 1.806 64.163 62.300 0.095 0.000 1.024 342 V CB -0.433 31.436 31.823 0.076 0.000 0.651 342 V HN 0.177 nan 8.190 nan 0.000 0.449 343 R N -1.169 119.383 120.500 0.087 0.000 2.096 343 R HA -0.198 4.140 4.340 -0.004 0.000 0.235 343 R C 2.333 178.670 176.300 0.061 0.000 1.127 343 R CA 1.996 58.125 56.100 0.049 0.000 0.968 343 R CB -0.514 29.798 30.300 0.019 0.000 0.861 343 R HN 0.594 nan 8.270 nan 0.000 0.440 344 Y N 1.303 121.589 120.300 -0.024 0.000 2.181 344 Y HA -0.218 4.329 4.550 -0.004 0.000 0.288 344 Y C 2.077 177.959 175.900 -0.030 0.000 1.146 344 Y CA 1.322 59.396 58.100 -0.043 0.000 1.164 344 Y CB -0.295 38.136 38.460 -0.049 0.000 0.982 344 Y HN -0.013 nan 8.280 nan 0.000 0.515 345 L N 0.767 122.035 121.223 0.074 0.000 2.012 345 L HA -0.195 4.142 4.340 -0.004 0.000 0.210 345 L C 2.640 179.556 176.870 0.077 0.000 1.073 345 L CA 1.934 56.816 54.840 0.069 0.000 0.748 345 L CB -0.881 41.264 42.059 0.143 0.000 0.891 345 L HN 0.170 nan 8.230 nan 0.000 0.431 346 R N -0.249 120.314 120.500 0.106 0.000 2.083 346 R HA -0.182 4.155 4.340 -0.004 0.000 0.237 346 R C 2.133 178.334 176.300 -0.164 0.000 1.137 346 R CA 2.149 58.189 56.100 -0.100 0.000 0.951 346 R CB -0.275 29.865 30.300 -0.266 0.000 0.851 346 R HN 0.575 nan 8.270 nan 0.000 0.434 347 E N -0.973 119.109 120.200 -0.196 0.000 2.285 347 E HA -0.058 4.289 4.350 -0.004 0.000 0.194 347 E C 1.752 178.159 176.600 -0.322 0.000 0.997 347 E CA 1.038 57.302 56.400 -0.226 0.000 0.845 347 E CB 0.129 29.714 29.700 -0.191 0.000 0.782 347 E HN 0.347 nan 8.360 nan 0.000 0.491 348 T N 0.468 114.717 114.554 -0.508 0.000 2.788 348 T HA -0.117 4.230 4.350 -0.004 0.000 0.268 348 T C 0.988 175.296 174.700 -0.653 0.000 1.044 348 T CA 1.082 62.750 62.100 -0.719 0.000 1.139 348 T CB -0.134 68.125 68.868 -1.015 0.000 0.867 348 T HN 0.130 nan 8.240 nan 0.000 0.454 349 F N 0.694 120.517 119.950 -0.211 0.000 2.641 349 F HA 0.329 4.853 4.527 -0.004 0.000 0.302 349 F C 0.683 176.418 175.800 -0.109 0.000 1.098 349 F CA -0.474 57.444 58.000 -0.137 0.000 1.318 349 F CB 0.275 39.177 39.000 -0.165 0.000 1.035 349 F HN -0.212 nan 8.300 nan 0.000 0.551 350 K N 0.447 120.826 120.400 -0.034 0.000 3.088 350 K HA -0.212 4.105 4.320 -0.004 0.000 0.273 350 K C -0.264 176.313 176.600 -0.039 0.000 1.111 350 K CA 0.508 56.766 56.287 -0.048 0.000 0.803 350 K CB -2.408 30.083 32.500 -0.015 0.000 1.226 350 K HN 0.404 nan 8.250 nan 0.000 0.485 351 I N 3.050 123.576 120.570 -0.073 0.000 2.396 351 I HA 0.083 4.250 4.170 -0.004 0.000 0.289 351 I C -1.520 174.485 176.117 -0.186 0.000 1.056 351 I CA -1.988 59.246 61.300 -0.108 0.000 1.365 351 I CB 0.638 38.501 38.000 -0.228 0.000 1.407 351 I HN -0.147 nan 8.210 nan 0.000 0.509 352 P HA 0.033 nan 4.420 nan 0.000 0.265 352 P C 0.134 177.313 177.300 -0.202 0.000 1.193 352 P CA 0.018 63.002 63.100 -0.194 0.000 0.765 352 P CB 0.628 32.193 31.700 -0.225 0.000 0.823 353 G N 1.828 110.507 108.800 -0.201 0.000 2.525 353 G HA2 0.408 4.365 3.960 -0.004 0.000 0.287 353 G HA3 0.408 4.365 3.960 -0.004 0.000 0.287 353 G C -0.705 174.147 174.900 -0.080 0.000 1.350 353 G CA -0.448 44.547 45.100 -0.175 0.000 1.039 353 G HN 0.474 nan 8.290 nan 0.000 0.513 354 S N -0.336 115.352 115.700 -0.020 0.000 2.482 354 S HA 0.699 5.167 4.470 -0.004 0.000 0.303 354 S C -0.416 174.213 174.600 0.049 0.000 1.091 354 S CA -0.713 57.555 58.200 0.113 0.000 1.057 354 S CB 1.683 64.990 63.200 0.179 0.000 1.031 354 S HN 0.461 nan 8.310 nan 0.000 0.485 355 R N 1.246 121.819 120.500 0.121 0.000 2.744 355 R HA 0.702 5.040 4.340 -0.004 0.000 0.279 355 R C -1.567 174.987 176.300 0.423 0.000 0.977 355 R CA -0.744 55.390 56.100 0.057 0.000 0.906 355 R CB 1.722 31.838 30.300 -0.308 0.000 1.197 355 R HN 0.448 nan 8.270 nan 0.000 0.463 356 V N 3.088 123.299 119.914 0.496 0.000 2.524 356 V HA 0.298 4.415 4.120 -0.004 0.000 0.297 356 V C 1.287 177.375 176.094 -0.011 0.000 1.035 356 V CA -0.582 61.774 62.300 0.094 0.000 0.867 356 V CB 1.912 33.462 31.823 -0.454 0.000 1.004 356 V HN 0.814 nan 8.190 nan 0.000 0.426 357 I N 2.319 122.810 120.570 -0.131 0.000 2.756 357 I HA -0.109 4.059 4.170 -0.004 0.000 0.262 357 I C 2.119 178.020 176.117 -0.359 0.000 1.225 357 I CA 1.349 62.542 61.300 -0.178 0.000 1.472 357 I CB 0.198 38.039 38.000 -0.265 0.000 1.094 357 I HN 0.927 nan 8.210 nan 0.000 0.454 358 E N 0.515 120.347 120.200 -0.613 0.000 2.265 358 E HA -0.217 4.131 4.350 -0.004 0.000 0.196 358 E C 1.571 177.831 176.600 -0.566 0.000 0.996 358 E CA 1.044 56.826 56.400 -1.030 0.000 0.832 358 E CB -0.092 28.914 29.700 -1.157 0.000 0.756 358 E HN 0.623 nan 8.360 nan 0.000 0.491 359 F N -1.024 118.677 119.950 -0.415 0.000 2.765 359 F HA 0.215 4.739 4.527 -0.004 0.000 0.302 359 F C 1.892 177.428 175.800 -0.440 0.000 1.111 359 F CA -0.295 57.483 58.000 -0.370 0.000 1.359 359 F CB 0.455 39.095 39.000 -0.600 0.000 1.097 359 F HN 0.094 nan 8.300 nan 0.000 0.577 360 A N -0.541 122.043 122.820 -0.394 0.000 2.132 360 A HA 0.063 4.380 4.320 -0.004 0.000 0.213 360 A C 0.954 178.048 177.584 -0.817 0.000 1.154 360 A CA 0.662 52.296 52.037 -0.671 0.000 0.753 360 A CB -0.590 17.776 19.000 -1.057 0.000 0.826 360 A HN 0.400 nan 8.150 nan 0.000 0.469 361 F N -2.518 117.317 119.950 -0.192 0.000 2.735 361 F HA 0.283 4.808 4.527 -0.005 0.000 0.304 361 F C 0.854 176.597 175.800 -0.094 0.000 1.119 361 F CA -0.335 57.596 58.000 -0.116 0.000 1.280 361 F CB 0.105 39.087 39.000 -0.031 0.000 0.994 361 F HN 0.246 nan 8.300 nan 0.000 0.520 362 Y N -0.636 119.790 120.300 0.210 0.000 2.510 362 Y HA 0.111 4.659 4.550 -0.004 0.000 0.273 362 Y C 0.776 176.731 175.900 0.092 0.000 1.119 362 Y CA -0.004 58.188 58.100 0.154 0.000 1.286 362 Y CB 0.533 39.083 38.460 0.151 0.000 1.061 362 Y HN -0.036 nan 8.280 nan 0.000 0.542 363 D N -0.339 120.169 120.400 0.180 0.000 2.859 363 D HA 0.075 4.712 4.640 -0.004 0.000 0.223 363 D C -0.231 176.117 176.300 0.080 0.000 1.218 363 D CA -0.327 53.741 54.000 0.114 0.000 0.850 363 D CB 2.230 43.083 40.800 0.089 0.000 1.656 363 D HN -0.080 nan 8.370 nan 0.000 0.484 364 K N 1.192 121.646 120.400 0.091 0.000 2.288 364 K HA -0.047 4.270 4.320 -0.004 0.000 0.201 364 K C 0.673 177.342 176.600 0.115 0.000 1.048 364 K CA 1.159 57.514 56.287 0.112 0.000 0.956 364 K CB 0.299 32.866 32.500 0.111 0.000 0.746 364 K HN 0.340 nan 8.250 nan 0.000 0.461 365 E N 0.368 120.617 120.200 0.081 0.000 2.685 365 E HA 0.060 4.407 4.350 -0.004 0.000 0.208 365 E C -0.993 175.621 176.600 0.022 0.000 0.996 365 E CA -0.316 56.133 56.400 0.080 0.000 1.054 365 E CB 1.179 30.922 29.700 0.071 0.000 1.075 365 E HN 0.064 nan 8.360 nan 0.000 0.460 366 S N 1.528 117.226 115.700 -0.003 0.000 2.552 366 S HA -0.096 4.371 4.470 -0.004 0.000 0.289 366 S C 1.282 175.849 174.600 -0.054 0.000 1.304 366 S CA 0.020 58.214 58.200 -0.009 0.000 1.063 366 S CB 0.585 63.759 63.200 -0.043 0.000 0.848 366 S HN 0.470 nan 8.310 nan 0.000 0.499 367 E N 3.447 123.646 120.200 -0.001 0.000 2.516 367 E HA -0.117 4.231 4.350 -0.004 0.000 0.199 367 E C 0.595 177.046 176.600 -0.248 0.000 1.069 367 E CA 0.885 57.205 56.400 -0.134 0.000 0.876 367 E CB -0.274 29.345 29.700 -0.135 0.000 0.843 367 E HN 0.882 nan 8.360 nan 0.000 0.530 368 H N 0.357 119.313 119.070 -0.190 0.000 2.551 368 H HA 0.223 4.776 4.556 -0.004 0.000 0.271 368 H C 0.420 175.599 175.328 -0.248 0.000 0.984 368 H CA -0.298 55.643 56.048 -0.178 0.000 1.164 368 H CB 0.526 30.261 29.762 -0.045 0.000 1.437 368 H HN 0.125 nan 8.280 nan 0.000 0.550 369 L N 2.237 123.304 121.223 -0.260 0.000 2.453 369 L HA 0.020 4.357 4.340 -0.004 0.000 0.272 369 L C -1.100 175.616 176.870 -0.257 0.000 1.182 369 L CA -1.510 53.110 54.840 -0.366 0.000 0.858 369 L CB 0.684 42.503 42.059 -0.400 0.000 1.120 369 L HN -0.064 nan 8.230 nan 0.000 0.474 370 P HA -0.249 nan 4.420 nan 0.000 0.216 370 P C 1.272 178.566 177.300 -0.010 0.000 1.157 370 P CA 1.609 64.778 63.100 0.113 0.000 0.880 370 P CB -0.183 31.718 31.700 0.334 0.000 0.791 371 H N -2.413 116.723 119.070 0.109 0.000 2.559 371 H HA 0.106 4.660 4.556 -0.004 0.000 0.273 371 H C 0.804 176.122 175.328 -0.017 0.000 1.000 371 H CA 0.767 56.851 56.048 0.060 0.000 1.195 371 H CB -0.723 29.108 29.762 0.115 0.000 1.368 371 H HN 0.122 nan 8.280 nan 0.000 0.592 372 N N 0.769 119.126 118.700 -0.572 0.000 2.236 372 N HA 0.081 4.818 4.740 -0.004 0.000 0.196 372 N C -0.263 175.044 175.510 -0.339 0.000 1.114 372 N CA 0.018 52.811 53.050 -0.428 0.000 0.859 372 N CB 1.253 39.450 38.487 -0.483 0.000 0.982 372 N HN 0.067 nan 8.380 nan 0.000 0.493 373 V N 2.442 122.128 119.914 -0.380 0.000 2.389 373 V HA 0.134 4.251 4.120 -0.004 0.000 0.264 373 V C 0.328 176.246 176.094 -0.293 0.000 1.049 373 V CA -0.517 61.522 62.300 -0.436 0.000 0.932 373 V CB 0.623 31.998 31.823 -0.747 0.000 1.011 373 V HN 0.074 nan 8.190 nan 0.000 0.475 374 E N 2.977 123.028 120.200 -0.248 0.000 2.391 374 E HA 0.181 4.528 4.350 -0.004 0.000 0.255 374 E C 0.868 177.352 176.600 -0.193 0.000 1.187 374 E CA -0.339 55.950 56.400 -0.186 0.000 0.941 374 E CB 0.771 30.374 29.700 -0.161 0.000 1.010 374 E HN 0.622 nan 8.360 nan 0.000 0.458 375 E N 0.384 120.486 120.200 -0.163 0.000 2.085 375 E HA -0.167 4.181 4.350 -0.004 0.000 0.194 375 E C 0.399 176.874 176.600 -0.209 0.000 0.994 375 E CA 0.996 57.294 56.400 -0.170 0.000 0.801 375 E CB -0.095 29.520 29.700 -0.142 0.000 0.743 375 E HN 0.239 nan 8.360 nan 0.000 0.453 376 N N 1.428 120.007 118.700 -0.201 0.000 3.178 376 N HA 0.088 4.825 4.740 -0.004 0.000 0.300 376 N C -1.539 173.823 175.510 -0.247 0.000 1.242 376 N CA 0.125 53.037 53.050 -0.231 0.000 1.192 376 N CB -0.533 37.844 38.487 -0.183 0.000 1.463 376 N HN 0.089 nan 8.380 nan 0.000 0.539 377 N N -0.926 117.608 118.700 -0.276 0.000 2.484 377 N HA 0.359 5.096 4.740 -0.004 0.000 0.269 377 N C -1.726 173.653 175.510 -0.219 0.000 1.237 377 N CA -0.781 52.127 53.050 -0.236 0.000 0.838 377 N CB 1.832 40.174 38.487 -0.242 0.000 1.593 377 N HN -0.189 nan 8.380 nan 0.000 0.485 378 V N 1.848 121.685 119.914 -0.127 0.000 2.370 378 V HA 0.273 4.390 4.120 -0.004 0.000 0.279 378 V C -0.959 175.098 176.094 -0.062 0.000 1.029 378 V CA -0.474 61.772 62.300 -0.090 0.000 0.870 378 V CB 0.532 32.331 31.823 -0.040 0.000 0.984 378 V HN 0.611 nan 8.190 nan 0.000 0.451 379 Y N 4.960 125.099 120.300 -0.267 0.000 2.334 379 Y HA 0.552 5.099 4.550 -0.004 0.000 0.336 379 Y C -0.862 174.874 175.900 -0.273 0.000 0.960 379 Y CA -0.991 56.999 58.100 -0.184 0.000 1.164 379 Y CB 1.148 39.528 38.460 -0.135 0.000 1.155 379 Y HN 0.574 nan 8.280 nan 0.000 0.478 380 Y N 2.695 123.017 120.300 0.036 0.000 2.387 380 Y HA 0.122 4.669 4.550 -0.005 0.000 0.330 380 Y C 1.642 177.369 175.900 -0.289 0.000 1.133 380 Y CA -0.342 57.690 58.100 -0.114 0.000 1.152 380 Y CB 1.938 40.347 38.460 -0.085 0.000 1.215 380 Y HN 0.693 nan 8.280 nan 0.000 0.466 381 T N -1.901 112.585 114.554 -0.112 0.000 2.701 381 T HA 0.011 4.359 4.350 -0.004 0.000 0.263 381 T C 0.546 175.116 174.700 -0.218 0.000 1.040 381 T CA 1.217 63.204 62.100 -0.189 0.000 1.147 381 T CB -0.333 68.469 68.868 -0.110 0.000 0.865 381 T HN 0.605 nan 8.240 nan 0.000 0.426 382 S N -0.179 115.437 115.700 -0.140 0.000 2.672 382 S HA 0.640 5.108 4.470 -0.004 0.000 0.271 382 S C -0.595 173.901 174.600 -0.173 0.000 1.171 382 S CA -0.433 57.625 58.200 -0.237 0.000 0.817 382 S CB 1.730 64.782 63.200 -0.247 0.000 1.150 382 S HN 0.884 nan 8.310 nan 0.000 0.478 383 T N -2.310 112.082 114.554 -0.270 0.000 2.858 383 T HA 0.556 4.903 4.350 -0.004 0.000 0.285 383 T C 0.816 175.390 174.700 -0.210 0.000 1.052 383 T CA -0.068 61.860 62.100 -0.286 0.000 1.009 383 T CB 0.541 69.103 68.868 -0.510 0.000 1.241 383 T HN 1.058 nan 8.240 nan 0.000 0.542 384 H N -1.076 117.960 119.070 -0.057 0.000 2.521 384 H HA 0.197 4.750 4.556 -0.004 0.000 0.286 384 H C 0.898 176.180 175.328 -0.076 0.000 1.034 384 H CA 1.111 57.154 56.048 -0.010 0.000 1.278 384 H CB -0.323 29.530 29.762 0.151 0.000 1.386 384 H HN 0.489 nan 8.280 nan 0.000 0.567 385 D N 0.194 120.361 120.400 -0.389 0.000 2.340 385 D HA 0.095 4.732 4.640 -0.004 0.000 0.220 385 D C -0.160 176.027 176.300 -0.188 0.000 1.039 385 D CA 0.221 54.081 54.000 -0.233 0.000 0.866 385 D CB 0.452 41.103 40.800 -0.248 0.000 0.913 385 D HN 0.228 nan 8.370 nan 0.000 0.523 386 L N 0.813 121.919 121.223 -0.195 0.000 2.319 386 L HA 0.413 4.750 4.340 -0.004 0.000 0.267 386 L C -2.229 174.552 176.870 -0.149 0.000 1.011 386 L CA -2.460 52.283 54.840 -0.162 0.000 0.818 386 L CB 1.587 43.526 42.059 -0.200 0.000 1.316 386 L HN -0.290 nan 8.230 nan 0.000 0.432 387 P HA 0.192 nan 4.420 nan 0.000 0.271 387 P C -2.672 174.603 177.300 -0.041 0.000 1.216 387 P CA -1.346 61.726 63.100 -0.047 0.000 0.776 387 P CB -0.270 31.460 31.700 0.050 0.000 0.881 388 P HA 0.038 nan 4.420 nan 0.000 0.268 388 P C 1.562 178.898 177.300 0.061 0.000 1.208 388 P CA -0.046 63.020 63.100 -0.058 0.000 0.777 388 P CB 0.165 31.799 31.700 -0.110 0.000 0.875 389 I N 1.719 122.321 120.570 0.052 0.000 2.185 389 I HA -0.263 3.905 4.170 -0.004 0.000 0.246 389 I C 2.279 178.621 176.117 0.376 0.000 1.088 389 I CA 1.960 63.381 61.300 0.201 0.000 1.347 389 I CB -0.925 37.130 38.000 0.091 0.000 1.041 389 I HN 0.548 nan 8.210 nan 0.000 0.415 390 R N 0.536 121.159 120.500 0.205 0.000 2.092 390 R HA -0.112 4.225 4.340 -0.004 0.000 0.231 390 R C 2.355 178.785 176.300 0.216 0.000 1.119 390 R CA 1.513 57.728 56.100 0.190 0.000 0.970 390 R CB -0.387 29.972 30.300 0.098 0.000 0.864 390 R HN 0.403 nan 8.270 nan 0.000 0.440 391 G N -0.314 108.590 108.800 0.174 0.000 2.408 391 G HA2 -0.278 3.679 3.960 -0.004 0.000 0.215 391 G HA3 -0.278 3.679 3.960 -0.004 0.000 0.215 391 G C 1.131 176.138 174.900 0.179 0.000 1.156 391 G CA 0.382 45.565 45.100 0.139 0.000 0.793 391 G HN 0.580 nan 8.290 nan 0.000 0.535 392 W N 0.953 122.285 121.300 0.052 0.000 2.358 392 W HA -0.029 4.629 4.660 -0.004 0.000 0.303 392 W C 1.949 178.522 176.519 0.091 0.000 1.208 392 W CA 1.311 58.694 57.345 0.064 0.000 1.274 392 W CB -0.454 29.046 29.460 0.067 0.000 1.138 392 W HN 0.092 nan 8.180 nan 0.000 0.515 393 F N 1.755 121.602 119.950 -0.172 0.000 2.234 393 F HA -0.130 4.395 4.527 -0.004 0.000 0.299 393 F C 2.486 178.102 175.800 -0.306 0.000 1.087 393 F CA 2.365 60.074 58.000 -0.486 0.000 1.340 393 F CB -0.760 38.144 39.000 -0.160 0.000 1.031 393 F HN 0.093 nan 8.300 nan 0.000 0.500 394 E N -0.059 120.098 120.200 -0.071 0.000 2.118 394 E HA -0.242 4.105 4.350 -0.004 0.000 0.195 394 E C 1.110 177.576 176.600 -0.224 0.000 0.992 394 E CA 1.524 57.862 56.400 -0.103 0.000 0.804 394 E CB -0.161 29.549 29.700 0.015 0.000 0.741 394 E HN 0.380 nan 8.360 nan 0.000 0.458 395 N N 0.447 119.010 118.700 -0.227 0.000 2.230 395 N HA 0.047 4.784 4.740 -0.004 0.000 0.202 395 N C -0.384 174.949 175.510 -0.296 0.000 1.119 395 N CA -0.105 52.824 53.050 -0.201 0.000 0.851 395 N CB 0.387 38.815 38.487 -0.098 0.000 0.990 395 N HN 0.125 nan 8.380 nan 0.000 0.497 396 L N 1.488 122.401 121.223 -0.517 0.000 2.410 396 L HA 0.331 4.668 4.340 -0.004 0.000 0.273 396 L C 0.971 177.601 176.870 -0.399 0.000 1.152 396 L CA -0.173 54.324 54.840 -0.572 0.000 0.855 396 L CB 0.400 41.859 42.059 -1.000 0.000 1.129 396 L HN 0.054 nan 8.230 nan 0.000 0.463 397 G N 3.071 111.735 108.800 -0.226 0.000 2.594 397 G HA2 0.092 4.049 3.960 -0.004 0.000 0.243 397 G HA3 0.092 4.049 3.960 -0.004 0.000 0.243 397 G C 0.576 175.372 174.900 -0.173 0.000 1.229 397 G CA -0.411 44.596 45.100 -0.156 0.000 0.843 397 G HN 0.757 nan 8.290 nan 0.000 0.578 398 E N 0.143 120.266 120.200 -0.127 0.000 2.160 398 E HA -0.130 4.217 4.350 -0.004 0.000 0.195 398 E C 2.127 178.674 176.600 -0.088 0.000 0.991 398 E CA 1.012 57.346 56.400 -0.109 0.000 0.810 398 E CB 0.006 29.672 29.700 -0.056 0.000 0.742 398 E HN 0.808 nan 8.360 nan 0.000 0.466 399 E N -0.162 120.008 120.200 -0.049 0.000 2.107 399 E HA -0.056 4.292 4.350 -0.004 0.000 0.191 399 E C 1.917 178.512 176.600 -0.007 0.000 0.982 399 E CA 0.805 57.199 56.400 -0.009 0.000 0.809 399 E CB 0.197 29.910 29.700 0.021 0.000 0.756 399 E HN 0.026 nan 8.360 nan 0.000 0.459 400 S N 0.203 115.897 115.700 -0.010 0.000 2.406 400 S HA -0.030 4.437 4.470 -0.004 0.000 0.228 400 S C 1.756 176.253 174.600 -0.173 0.000 1.020 400 S CA 0.431 58.640 58.200 0.015 0.000 0.965 400 S CB -0.042 63.227 63.200 0.116 0.000 0.798 400 S HN 0.207 nan 8.310 nan 0.000 0.488 401 R N 1.292 121.590 120.500 -0.338 0.000 2.081 401 R HA -0.053 4.284 4.340 -0.004 0.000 0.235 401 R C 2.402 178.275 176.300 -0.711 0.000 1.131 401 R CA 1.321 57.026 56.100 -0.658 0.000 0.960 401 R CB -0.191 29.730 30.300 -0.631 0.000 0.856 401 R HN 0.289 nan 8.270 nan 0.000 0.436 402 K N 0.701 120.936 120.400 -0.276 0.000 2.026 402 K HA -0.168 4.149 4.320 -0.004 0.000 0.208 402 K C 2.103 178.704 176.600 0.002 0.000 1.048 402 K CA 1.436 57.692 56.287 -0.051 0.000 0.929 402 K CB 0.037 32.557 32.500 0.034 0.000 0.713 402 K HN 0.034 nan 8.250 nan 0.000 0.439 403 R N 0.181 120.691 120.500 0.016 0.000 2.096 403 R HA -0.132 4.205 4.340 -0.004 0.000 0.235 403 R C 2.319 178.714 176.300 0.159 0.000 1.127 403 R CA 1.186 57.375 56.100 0.149 0.000 0.968 403 R CB -0.288 30.146 30.300 0.223 0.000 0.861 403 R HN 0.194 nan 8.270 nan 0.000 0.440 404 L N 0.093 121.217 121.223 -0.166 0.000 2.027 404 L HA -0.080 4.257 4.340 -0.004 0.000 0.206 404 L C 1.714 178.546 176.870 -0.064 0.000 1.074 404 L CA 1.690 56.216 54.840 -0.524 0.000 0.745 404 L CB -0.507 41.035 42.059 -0.861 0.000 0.898 404 L HN 0.091 nan 8.230 nan 0.000 0.433 405 F N -0.113 119.839 119.950 0.004 0.000 2.171 405 F HA -0.188 4.336 4.527 -0.004 0.000 0.300 405 F C 2.409 178.258 175.800 0.082 0.000 1.090 405 F CA 0.999 59.025 58.000 0.044 0.000 1.293 405 F CB -0.202 38.824 39.000 0.045 0.000 1.013 405 F HN 0.200 nan 8.300 nan 0.000 0.486 406 E N -0.782 119.592 120.200 0.289 0.000 2.208 406 E HA -0.212 4.136 4.350 -0.004 0.000 0.193 406 E C 1.718 178.457 176.600 0.233 0.000 0.988 406 E CA 0.733 57.266 56.400 0.222 0.000 0.828 406 E CB -0.168 29.648 29.700 0.193 0.000 0.763 406 E HN 0.493 nan 8.360 nan 0.000 0.478 407 Y N 0.402 120.809 120.300 0.178 0.000 2.263 407 Y HA -0.178 4.370 4.550 -0.004 0.000 0.292 407 Y C 1.827 177.827 175.900 0.167 0.000 1.130 407 Y CA 0.765 58.990 58.100 0.208 0.000 1.179 407 Y CB 0.262 38.945 38.460 0.372 0.000 0.998 407 Y HN 0.027 nan 8.280 nan 0.000 0.532 408 L N -0.581 120.800 121.223 0.264 0.000 2.313 408 L HA 0.136 4.473 4.340 -0.004 0.000 0.214 408 L C 2.030 178.952 176.870 0.087 0.000 1.119 408 L CA 1.674 56.613 54.840 0.165 0.000 0.809 408 L CB -1.316 40.854 42.059 0.186 0.000 0.933 408 L HN 0.486 nan 8.230 nan 0.000 0.449 409 G N 0.365 109.221 108.800 0.094 0.000 2.176 409 G HA2 -0.271 3.687 3.960 -0.004 0.000 0.253 409 G HA3 -0.271 3.687 3.960 -0.004 0.000 0.253 409 G C 0.438 175.367 174.900 0.049 0.000 0.979 409 G CA 0.419 45.553 45.100 0.056 0.000 0.641 409 G HN 0.512 nan 8.290 nan 0.000 0.530 410 R N -0.846 119.690 120.500 0.061 0.000 2.690 410 R HA 0.625 4.962 4.340 -0.004 0.000 0.269 410 R C -1.088 175.151 176.300 -0.101 0.000 1.037 410 R CA -1.001 55.091 56.100 -0.013 0.000 0.877 410 R CB 0.990 31.273 30.300 -0.029 0.000 1.255 410 R HN 0.145 nan 8.270 nan 0.000 0.467 411 E N 1.856 121.858 120.200 -0.331 0.000 2.360 411 E HA 0.275 4.622 4.350 -0.004 0.000 0.269 411 E C -0.330 175.971 176.600 -0.499 0.000 1.022 411 E CA -0.380 55.496 56.400 -0.874 0.000 0.887 411 E CB 0.787 30.011 29.700 -0.794 0.000 0.990 411 E HN 0.421 nan 8.360 nan 0.000 0.426 412 I N -0.031 120.260 120.570 -0.466 0.000 2.785 412 I HA 0.460 4.627 4.170 -0.004 0.000 0.302 412 I C -0.570 175.487 176.117 -0.099 0.000 1.069 412 I CA -1.191 60.012 61.300 -0.162 0.000 1.045 412 I CB 1.818 39.787 38.000 -0.051 0.000 1.236 412 I HN 0.151 nan 8.210 nan 0.000 0.429 413 K N 2.570 122.925 120.400 -0.075 0.000 2.258 413 K HA 0.093 4.410 4.320 -0.004 0.000 0.264 413 K C 0.680 177.231 176.600 -0.082 0.000 1.007 413 K CA -0.064 56.205 56.287 -0.030 0.000 0.941 413 K CB 1.007 33.492 32.500 -0.025 0.000 0.966 413 K HN 0.799 nan 8.250 nan 0.000 0.480 414 E N 1.779 121.978 120.200 -0.002 0.000 2.153 414 E HA -0.251 4.097 4.350 -0.004 0.000 0.194 414 E C 1.375 177.901 176.600 -0.124 0.000 0.988 414 E CA 1.603 57.951 56.400 -0.087 0.000 0.811 414 E CB -0.136 29.724 29.700 0.267 0.000 0.746 414 E HN 0.663 nan 8.360 nan 0.000 0.466 415 E N 0.877 121.047 120.200 -0.050 0.000 2.427 415 E HA -0.115 4.232 4.350 -0.004 0.000 0.196 415 E C 1.169 177.732 176.600 -0.061 0.000 1.028 415 E CA 0.629 57.006 56.400 -0.038 0.000 0.864 415 E CB -0.011 29.679 29.700 -0.017 0.000 0.813 415 E HN 0.146 nan 8.360 nan 0.000 0.514 416 K N 0.910 121.259 120.400 -0.086 0.000 2.367 416 K HA 0.150 4.467 4.320 -0.004 0.000 0.194 416 K C 1.949 178.503 176.600 -0.076 0.000 1.027 416 K CA 0.105 56.353 56.287 -0.065 0.000 1.075 416 K CB 0.607 33.078 32.500 -0.048 0.000 0.845 416 K HN 0.024 nan 8.250 nan 0.000 0.529 417 V N 1.959 121.773 119.914 -0.168 0.000 2.343 417 V HA -0.246 3.871 4.120 -0.004 0.000 0.247 417 V C 2.091 178.160 176.094 -0.041 0.000 1.051 417 V CA 1.512 63.694 62.300 -0.196 0.000 1.036 417 V CB -0.426 31.105 31.823 -0.485 0.000 0.654 417 V HN 0.348 nan 8.190 nan 0.000 0.451 418 N N 0.064 118.759 118.700 -0.009 0.000 2.069 418 N HA -0.232 4.506 4.740 -0.004 0.000 0.191 418 N C 1.985 177.548 175.510 0.089 0.000 1.031 418 N CA 1.934 55.013 53.050 0.048 0.000 0.852 418 N CB -0.186 38.334 38.487 0.055 0.000 1.018 418 N HN 0.667 nan 8.380 nan 0.000 0.423 419 E N 0.634 120.898 120.200 0.107 0.000 2.077 419 E HA -0.192 4.156 4.350 -0.004 0.000 0.193 419 E C 1.389 178.078 176.600 0.149 0.000 0.989 419 E CA 1.068 57.590 56.400 0.203 0.000 0.800 419 E CB 0.091 29.913 29.700 0.203 0.000 0.746 419 E HN 0.145 nan 8.360 nan 0.000 0.452 420 E N 0.373 120.629 120.200 0.094 0.000 2.110 420 E HA -0.100 4.248 4.350 -0.004 0.000 0.193 420 E C 1.980 178.629 176.600 0.082 0.000 0.988 420 E CA 0.820 57.273 56.400 0.088 0.000 0.804 420 E CB -0.020 29.721 29.700 0.068 0.000 0.745 420 E HN 0.312 nan 8.360 nan 0.000 0.458 421 L N -0.357 120.905 121.223 0.066 0.000 2.270 421 L HA 0.027 4.365 4.340 -0.004 0.000 0.210 421 L C 2.171 179.027 176.870 -0.023 0.000 1.104 421 L CA 0.416 55.283 54.840 0.045 0.000 0.804 421 L CB -0.269 41.815 42.059 0.041 0.000 0.937 421 L HN 0.164 nan 8.230 nan 0.000 0.450 422 I N 0.007 120.581 120.570 0.008 0.000 2.179 422 I HA -0.312 3.856 4.170 -0.004 0.000 0.242 422 I C 2.788 178.860 176.117 -0.075 0.000 1.088 422 I CA 1.370 62.664 61.300 -0.010 0.000 1.357 422 I CB -0.237 37.816 38.000 0.089 0.000 1.051 422 I HN 0.199 nan 8.210 nan 0.000 0.409 423 R N -0.053 120.419 120.500 -0.048 0.000 2.091 423 R HA -0.197 4.140 4.340 -0.004 0.000 0.238 423 R C 2.208 178.324 176.300 -0.307 0.000 1.136 423 R CA 1.260 57.239 56.100 -0.203 0.000 0.959 423 R CB -0.410 29.886 30.300 -0.008 0.000 0.856 423 R HN 0.210 nan 8.270 nan 0.000 0.437 424 L N 0.146 121.309 121.223 -0.100 0.000 2.083 424 L HA -0.134 4.204 4.340 -0.004 0.000 0.209 424 L C 2.242 179.080 176.870 -0.054 0.000 1.083 424 L CA 1.410 56.246 54.840 -0.007 0.000 0.752 424 L CB -0.590 41.554 42.059 0.142 0.000 0.899 424 L HN -0.013 nan 8.230 nan 0.000 0.433 425 V N -0.751 119.044 119.914 -0.198 0.000 2.358 425 V HA -0.259 3.859 4.120 -0.004 0.000 0.246 425 V C 2.448 178.460 176.094 -0.136 0.000 1.047 425 V CA 1.358 63.456 62.300 -0.336 0.000 1.035 425 V CB -0.339 31.176 31.823 -0.514 0.000 0.658 425 V HN 0.332 nan 8.190 nan 0.000 0.452 426 L N -0.735 120.359 121.223 -0.215 0.000 2.093 426 L HA -0.107 4.231 4.340 -0.004 0.000 0.208 426 L C 2.304 179.024 176.870 -0.251 0.000 1.085 426 L CA 1.537 56.250 54.840 -0.211 0.000 0.755 426 L CB -0.357 41.551 42.059 -0.251 0.000 0.904 426 L HN 0.287 nan 8.230 nan 0.000 0.435 427 I N -0.177 120.135 120.570 -0.430 0.000 2.830 427 I HA -0.110 4.057 4.170 -0.004 0.000 0.263 427 I C 1.702 177.797 176.117 -0.037 0.000 1.230 427 I CA -0.013 61.136 61.300 -0.251 0.000 1.480 427 I CB 0.191 38.028 38.000 -0.270 0.000 1.095 427 I HN 0.297 nan 8.210 nan 0.000 0.455 428 S N 0.451 116.157 115.700 0.011 0.000 2.596 428 S HA 0.088 4.555 4.470 -0.004 0.000 0.260 428 S C 1.099 175.699 174.600 0.000 0.000 1.336 428 S CA -0.378 57.855 58.200 0.055 0.000 0.993 428 S CB 0.721 64.025 63.200 0.174 0.000 0.923 428 S HN 0.304 nan 8.310 nan 0.000 0.567 429 R N 0.369 120.841 120.500 -0.046 0.000 2.317 429 R HA 0.216 4.553 4.340 -0.004 0.000 0.208 429 R C 0.778 177.011 176.300 -0.112 0.000 0.914 429 R CA 0.412 56.456 56.100 -0.092 0.000 1.060 429 R CB -0.588 29.648 30.300 -0.107 0.000 1.015 429 R HN 0.796 nan 8.270 nan 0.000 0.498 430 A N 2.487 125.249 122.820 -0.097 0.000 2.566 430 A HA -0.090 4.227 4.320 -0.004 0.000 0.245 430 A C 1.411 178.945 177.584 -0.083 0.000 1.056 430 A CA 0.253 52.222 52.037 -0.113 0.000 0.757 430 A CB 0.260 19.224 19.000 -0.060 0.000 0.979 430 A HN 0.388 nan 8.150 nan 0.000 0.508 431 K N 1.909 122.210 120.400 -0.164 0.000 2.097 431 K HA -0.025 4.293 4.320 -0.004 0.000 0.205 431 K C -0.605 176.059 176.600 0.106 0.000 1.050 431 K CA 0.825 57.028 56.287 -0.140 0.000 0.938 431 K CB -0.054 32.241 32.500 -0.341 0.000 0.718 431 K HN 0.422 nan 8.250 nan 0.000 0.442 432 F N 1.474 121.354 119.950 -0.117 0.000 2.426 432 F HA 0.522 5.046 4.527 -0.004 0.000 0.348 432 F C -0.208 175.516 175.800 -0.127 0.000 1.124 432 F CA -2.418 55.502 58.000 -0.134 0.000 1.008 432 F CB 1.571 40.442 39.000 -0.215 0.000 1.139 432 F HN 0.049 nan 8.300 nan 0.000 0.452 433 A N 5.406 128.280 122.820 0.091 0.000 2.287 433 A HA 0.805 5.122 4.320 -0.004 0.000 0.317 433 A C -0.826 176.733 177.584 -0.042 0.000 1.220 433 A CA -0.515 51.522 52.037 0.000 0.000 0.835 433 A CB 0.467 19.478 19.000 0.019 0.000 1.180 433 A HN 0.547 nan 8.150 nan 0.000 0.500 434 I N 3.846 124.310 120.570 -0.176 0.000 2.418 434 I HA 0.343 4.510 4.170 -0.004 0.000 0.287 434 I C -0.557 175.541 176.117 -0.032 0.000 1.008 434 I CA -0.270 60.949 61.300 -0.134 0.000 1.104 434 I CB 1.503 39.305 38.000 -0.331 0.000 1.264 434 I HN 0.527 nan 8.210 nan 0.000 0.438 435 I N 5.224 125.827 120.570 0.054 0.000 2.336 435 I HA 0.240 4.407 4.170 -0.004 0.000 0.292 435 I C 0.589 176.768 176.117 0.103 0.000 0.991 435 I CA -0.548 60.798 61.300 0.078 0.000 1.227 435 I CB 1.233 39.310 38.000 0.129 0.000 1.366 435 I HN 0.542 nan 8.210 nan 0.000 0.466 436 Q N 4.180 124.037 119.800 0.094 0.000 2.337 436 Q HA 0.008 4.345 4.340 -0.004 0.000 0.270 436 Q C 1.013 177.052 176.000 0.065 0.000 1.002 436 Q CA -0.295 55.558 55.803 0.083 0.000 0.888 436 Q CB 1.093 29.843 28.738 0.019 0.000 1.222 436 Q HN 0.644 nan 8.270 nan 0.000 0.400 437 M N 3.336 122.991 119.600 0.092 0.000 2.149 437 M HA -0.237 4.240 4.480 -0.004 0.000 0.261 437 M C 1.383 177.723 176.300 0.066 0.000 1.064 437 M CA 2.008 57.385 55.300 0.128 0.000 1.102 437 M CB -0.041 32.684 32.600 0.208 0.000 1.369 437 M HN 0.722 nan 8.290 nan 0.000 0.408 438 Q N 0.186 119.895 119.800 -0.152 0.000 2.181 438 Q HA -0.171 4.166 4.340 -0.004 0.000 0.205 438 Q C 1.662 177.613 176.000 -0.081 0.000 0.980 438 Q CA 1.898 57.530 55.803 -0.285 0.000 0.862 438 Q CB -0.326 28.061 28.738 -0.584 0.000 0.905 438 Q HN 0.561 nan 8.270 nan 0.000 0.429 439 D N -0.089 120.293 120.400 -0.029 0.000 2.149 439 D HA -0.099 4.539 4.640 -0.004 0.000 0.201 439 D C 1.722 178.081 176.300 0.099 0.000 0.972 439 D CA 0.542 54.559 54.000 0.028 0.000 0.835 439 D CB -0.135 40.679 40.800 0.022 0.000 0.966 439 D HN 0.201 nan 8.370 nan 0.000 0.476 440 L N 0.388 121.698 121.223 0.145 0.000 2.079 440 L HA -0.112 4.226 4.340 -0.004 0.000 0.210 440 L C 1.866 178.859 176.870 0.206 0.000 1.081 440 L CA 0.946 55.929 54.840 0.238 0.000 0.752 440 L CB -0.008 42.225 42.059 0.290 0.000 0.896 440 L HN 0.040 nan 8.230 nan 0.000 0.433 441 L N -0.884 120.434 121.223 0.158 0.000 2.592 441 L HA 0.048 4.386 4.340 -0.004 0.000 0.227 441 L C 0.534 177.459 176.870 0.092 0.000 1.127 441 L CA -0.114 54.813 54.840 0.145 0.000 0.884 441 L CB -0.264 41.911 42.059 0.194 0.000 1.065 441 L HN 0.366 nan 8.230 nan 0.000 0.457 442 N N 1.196 119.937 118.700 0.067 0.000 2.738 442 N HA -0.179 4.558 4.740 -0.004 0.000 0.249 442 N C -0.748 174.785 175.510 0.038 0.000 1.047 442 N CA 0.594 53.669 53.050 0.041 0.000 0.707 442 N CB -1.195 37.304 38.487 0.020 0.000 0.937 442 N HN 0.247 nan 8.380 nan 0.000 0.545 443 L N -0.679 120.556 121.223 0.020 0.000 2.344 443 L HA 0.742 5.080 4.340 -0.004 0.000 0.272 443 L C 1.702 178.567 176.870 -0.008 0.000 1.035 443 L CA -0.410 54.436 54.840 0.010 0.000 0.807 443 L CB 1.596 43.643 42.059 -0.020 0.000 1.237 443 L HN 0.205 nan 8.230 nan 0.000 0.442 444 G N 0.122 108.930 108.800 0.012 0.000 2.695 444 G HA2 0.124 4.081 3.960 -0.004 0.000 0.213 444 G HA3 0.124 4.081 3.960 -0.004 0.000 0.213 444 G C 0.375 175.278 174.900 0.005 0.000 1.406 444 G CA -0.391 44.727 45.100 0.029 0.000 1.049 444 G HN 0.743 nan 8.290 nan 0.000 0.573 445 N N 0.596 119.315 118.700 0.032 0.000 2.289 445 N HA -0.105 4.633 4.740 -0.004 0.000 0.184 445 N C 2.032 177.559 175.510 0.027 0.000 1.016 445 N CA 1.132 54.201 53.050 0.030 0.000 0.872 445 N CB 0.121 38.641 38.487 0.055 0.000 0.973 445 N HN 0.628 nan 8.380 nan 0.000 0.433 446 E N 1.070 121.294 120.200 0.040 0.000 2.265 446 E HA -0.133 4.215 4.350 -0.004 0.000 0.196 446 E C 0.943 177.584 176.600 0.068 0.000 0.996 446 E CA 1.132 57.573 56.400 0.069 0.000 0.832 446 E CB -0.078 29.674 29.700 0.087 0.000 0.756 446 E HN 0.347 nan 8.360 nan 0.000 0.491 447 A N 1.324 124.114 122.820 -0.050 0.000 2.423 447 A HA 0.160 4.478 4.320 -0.004 0.000 0.246 447 A C 1.047 178.388 177.584 -0.404 0.000 1.278 447 A CA -0.414 51.434 52.037 -0.315 0.000 0.903 447 A CB -0.450 18.188 19.000 -0.603 0.000 0.997 447 A HN 0.118 nan 8.150 nan 0.000 0.510 448 R N -0.159 120.248 120.500 -0.154 0.000 2.484 448 R HA 0.179 4.516 4.340 -0.004 0.000 0.293 448 R C 1.073 177.335 176.300 -0.064 0.000 1.023 448 R CA -0.095 55.932 56.100 -0.123 0.000 1.037 448 R CB 0.302 30.568 30.300 -0.058 0.000 0.951 448 R HN 0.326 nan 8.270 nan 0.000 0.418 449 M N 3.125 122.683 119.600 -0.071 0.000 2.098 449 M HA 0.007 4.484 4.480 -0.004 0.000 0.262 449 M C -0.174 175.974 176.300 -0.253 0.000 1.072 449 M CA 1.734 57.035 55.300 0.003 0.000 1.133 449 M CB -0.161 32.516 32.600 0.129 0.000 1.344 449 M HN 0.629 nan 8.290 nan 0.000 0.414 450 N N -1.172 117.331 118.700 -0.327 0.000 2.264 450 N HA 0.204 4.941 4.740 -0.004 0.000 0.288 450 N C -2.302 173.084 175.510 -0.207 0.000 1.094 450 N CA -0.547 52.181 53.050 -0.536 0.000 0.817 450 N CB 0.995 38.900 38.487 -0.971 0.000 1.604 450 N HN 0.106 nan 8.380 nan 0.000 0.473 451 Y N 3.707 123.871 120.300 -0.228 0.000 2.575 451 Y HA 0.516 5.063 4.550 -0.005 0.000 0.326 451 Y C -2.349 173.509 175.900 -0.069 0.000 0.979 451 Y CA -2.315 55.723 58.100 -0.104 0.000 1.286 451 Y CB 0.993 39.412 38.460 -0.068 0.000 1.093 451 Y HN 0.504 nan 8.280 nan 0.000 0.501 452 P HA 0.197 nan 4.420 nan 0.000 0.266 452 P C 0.750 178.188 177.300 0.230 0.000 1.195 452 P CA 1.861 65.062 63.100 0.168 0.000 0.768 452 P CB 0.917 32.691 31.700 0.123 0.000 0.838 453 G N 2.630 111.525 108.800 0.158 0.000 2.527 453 G HA2 -0.243 3.714 3.960 -0.004 0.000 0.218 453 G HA3 -0.243 3.714 3.960 -0.004 0.000 0.218 453 G C 0.144 175.062 174.900 0.029 0.000 1.177 453 G CA -0.445 44.721 45.100 0.110 0.000 0.695 453 G HN 0.574 nan 8.290 nan 0.000 0.517 454 R N 1.956 122.459 120.500 0.004 0.000 2.347 454 R HA 0.374 4.711 4.340 -0.004 0.000 0.304 454 R C -1.083 175.156 176.300 -0.102 0.000 1.072 454 R CA -0.928 55.122 56.100 -0.084 0.000 0.980 454 R CB 1.287 31.497 30.300 -0.151 0.000 0.986 454 R HN 0.291 nan 8.270 nan 0.000 0.448 455 P HA -0.047 nan 4.420 nan 0.000 0.221 455 P C -0.358 176.616 177.300 -0.544 0.000 1.155 455 P CA 1.177 63.959 63.100 -0.530 0.000 0.812 455 P CB 0.392 31.506 31.700 -0.977 0.000 0.801 456 F N -1.928 118.064 119.950 0.070 0.000 2.593 456 F HA 0.596 5.121 4.527 -0.004 0.000 0.320 456 F C 1.463 177.296 175.800 0.055 0.000 1.060 456 F CA -0.165 57.882 58.000 0.078 0.000 0.940 456 F CB 1.322 40.362 39.000 0.067 0.000 1.268 456 F HN 0.073 nan 8.300 nan 0.000 0.475 457 G N 0.843 109.817 108.800 0.289 0.000 2.195 457 G HA2 -0.225 3.733 3.960 -0.004 0.000 0.224 457 G HA3 -0.225 3.733 3.960 -0.004 0.000 0.224 457 G C -0.105 174.872 174.900 0.127 0.000 0.990 457 G CA -0.525 44.683 45.100 0.181 0.000 0.639 457 G HN 0.545 nan 8.290 nan 0.000 0.514 458 N N -0.383 118.359 118.700 0.070 0.000 2.482 458 N HA 0.454 5.191 4.740 -0.004 0.000 0.279 458 N C 0.727 176.230 175.510 -0.011 0.000 1.182 458 N CA 0.395 53.305 53.050 -0.233 0.000 0.969 458 N CB 0.305 38.339 38.487 -0.756 0.000 1.201 458 N HN 0.506 nan 8.380 nan 0.000 0.523 459 W N -1.213 120.238 121.300 0.252 0.000 2.829 459 W HA -0.212 4.446 4.660 -0.004 0.000 0.293 459 W C 1.004 177.786 176.519 0.440 0.000 1.133 459 W CA -0.196 57.333 57.345 0.307 0.000 0.572 459 W CB -1.596 27.995 29.460 0.218 0.000 2.175 459 W HN 0.457 nan 8.180 nan 0.000 1.311 460 R N -1.111 119.675 120.500 0.477 0.000 2.282 460 R HA 0.046 4.384 4.340 -0.004 0.000 0.195 460 R C 0.975 177.420 176.300 0.242 0.000 0.909 460 R CA 0.117 56.438 56.100 0.368 0.000 1.039 460 R CB -0.029 30.449 30.300 0.297 0.000 1.015 460 R HN 0.121 nan 8.270 nan 0.000 0.513 461 W N 3.175 124.552 121.300 0.129 0.000 2.264 461 W HA 0.019 4.677 4.660 -0.004 0.000 0.331 461 W C -0.270 176.280 176.519 0.051 0.000 1.364 461 W CA 0.396 57.787 57.345 0.076 0.000 1.253 461 W CB 0.450 29.953 29.460 0.072 0.000 1.215 461 W HN -0.145 nan 8.180 nan 0.000 0.561 462 R N 6.354 126.242 120.500 -1.020 0.000 2.795 462 R HA 0.421 4.758 4.340 -0.004 0.000 0.275 462 R C -0.684 174.721 176.300 -1.493 0.000 0.981 462 R CA -1.464 53.967 56.100 -1.115 0.000 0.917 462 R CB 1.748 31.733 30.300 -0.525 0.000 1.202 462 R HN 0.460 nan 8.270 nan 0.000 0.469 463 I N 2.503 122.368 120.570 -1.175 0.000 2.752 463 I HA -0.124 4.043 4.170 -0.004 0.000 0.289 463 I C 1.133 177.066 176.117 -0.307 0.000 1.197 463 I CA 1.019 61.968 61.300 -0.586 0.000 1.432 463 I CB 0.384 38.173 38.000 -0.351 0.000 1.359 463 I HN 0.512 nan 8.210 nan 0.000 0.571 464 K N 5.050 125.367 120.400 -0.140 0.000 2.402 464 K HA 0.129 4.446 4.320 -0.004 0.000 0.203 464 K C 0.072 176.665 176.600 -0.010 0.000 1.077 464 K CA -0.063 56.181 56.287 -0.072 0.000 1.051 464 K CB 0.536 33.012 32.500 -0.040 0.000 0.907 464 K HN 0.694 nan 8.250 nan 0.000 0.554 465 E N 0.612 120.830 120.200 0.031 0.000 2.299 465 E HA 0.165 4.512 4.350 -0.004 0.000 0.260 465 E C -1.185 175.442 176.600 0.045 0.000 0.944 465 E CA -0.845 55.581 56.400 0.043 0.000 0.815 465 E CB 1.122 30.864 29.700 0.070 0.000 1.252 465 E HN -0.227 nan 8.360 nan 0.000 0.418 466 D N 1.160 121.553 120.400 -0.012 0.000 2.416 466 D HA -0.007 4.631 4.640 -0.004 0.000 0.240 466 D C 0.334 176.559 176.300 -0.124 0.000 1.250 466 D CA -0.238 53.694 54.000 -0.113 0.000 0.967 466 D CB -0.266 40.467 40.800 -0.112 0.000 1.059 466 D HN 0.539 nan 8.370 nan 0.000 0.512 467 Y N 1.018 121.248 120.300 -0.115 0.000 2.571 467 Y HA -0.024 4.523 4.550 -0.005 0.000 0.294 467 Y C 2.006 177.737 175.900 -0.282 0.000 1.141 467 Y CA 0.918 58.915 58.100 -0.171 0.000 1.308 467 Y CB -0.897 37.421 38.460 -0.236 0.000 1.002 467 Y HN 0.251 nan 8.280 nan 0.000 0.551 468 T N -3.282 110.881 114.554 -0.653 0.000 3.085 468 T HA -0.103 4.244 4.350 -0.004 0.000 0.263 468 T C 1.441 176.168 174.700 0.044 0.000 1.127 468 T CA 0.542 62.458 62.100 -0.307 0.000 1.103 468 T CB -0.245 68.446 68.868 -0.295 0.000 0.921 468 T HN 0.305 nan 8.240 nan 0.000 0.510 469 Q N 1.231 121.033 119.800 0.004 0.000 2.291 469 Q HA 0.029 4.366 4.340 -0.004 0.000 0.206 469 Q C 1.830 177.931 176.000 0.168 0.000 0.976 469 Q CA 0.898 56.745 55.803 0.073 0.000 0.875 469 Q CB -0.208 28.552 28.738 0.036 0.000 0.927 469 Q HN 0.510 nan 8.270 nan 0.000 0.450 470 K N 0.993 121.544 120.400 0.252 0.000 2.525 470 K HA -0.059 4.258 4.320 -0.004 0.000 0.192 470 K C 1.728 178.623 176.600 0.493 0.000 1.029 470 K CA 0.423 56.941 56.287 0.386 0.000 1.029 470 K CB 0.181 32.948 32.500 0.446 0.000 0.814 470 K HN 0.269 nan 8.250 nan 0.000 0.503 471 K N 0.982 121.652 120.400 0.451 0.000 2.103 471 K HA -0.107 4.210 4.320 -0.004 0.000 0.204 471 K C 1.836 178.537 176.600 0.169 0.000 1.052 471 K CA 1.312 57.816 56.287 0.362 0.000 0.945 471 K CB -0.054 32.648 32.500 0.337 0.000 0.722 471 K HN -0.178 nan 8.250 nan 0.000 0.443 472 E N 0.093 120.396 120.200 0.172 0.000 2.107 472 E HA -0.066 4.281 4.350 -0.004 0.000 0.191 472 E C 1.568 178.244 176.600 0.127 0.000 0.982 472 E CA 1.078 57.544 56.400 0.110 0.000 0.809 472 E CB -0.300 29.464 29.700 0.106 0.000 0.756 472 E HN 0.459 nan 8.360 nan 0.000 0.459 473 F N -0.079 119.912 119.950 0.068 0.000 2.084 473 F HA -0.141 4.383 4.527 -0.005 0.000 0.296 473 F C 2.018 177.854 175.800 0.060 0.000 1.111 473 F CA 1.216 59.256 58.000 0.066 0.000 1.224 473 F CB -0.257 38.798 39.000 0.091 0.000 0.991 473 F HN 0.100 nan 8.300 nan 0.000 0.471 474 I N 1.016 121.448 120.570 -0.230 0.000 2.353 474 I HA -0.159 4.008 4.170 -0.004 0.000 0.248 474 I C 2.416 178.340 176.117 -0.322 0.000 1.119 474 I CA 1.406 62.484 61.300 -0.370 0.000 1.417 474 I CB -0.806 37.240 38.000 0.077 0.000 1.078 474 I HN 0.220 nan 8.210 nan 0.000 0.421 475 K N 0.514 120.781 120.400 -0.222 0.000 2.032 475 K HA -0.301 4.016 4.320 -0.004 0.000 0.209 475 K C 2.302 178.771 176.600 -0.220 0.000 1.048 475 K CA 1.954 58.096 56.287 -0.242 0.000 0.927 475 K CB -0.172 32.233 32.500 -0.158 0.000 0.712 475 K HN 0.183 nan 8.250 nan 0.000 0.441 476 K N 0.271 120.561 120.400 -0.183 0.000 2.032 476 K HA -0.159 4.159 4.320 -0.004 0.000 0.209 476 K C 2.038 178.509 176.600 -0.216 0.000 1.048 476 K CA 1.272 57.459 56.287 -0.167 0.000 0.927 476 K CB -0.136 32.295 32.500 -0.116 0.000 0.712 476 K HN 0.043 nan 8.250 nan 0.000 0.441 477 L N 0.921 121.980 121.223 -0.274 0.000 2.017 477 L HA -0.123 4.214 4.340 -0.004 0.000 0.208 477 L C 2.044 178.842 176.870 -0.119 0.000 1.073 477 L CA 1.518 56.234 54.840 -0.206 0.000 0.745 477 L CB -0.559 41.346 42.059 -0.257 0.000 0.894 477 L HN 0.253 nan 8.230 nan 0.000 0.432 478 L N -1.328 119.777 121.223 -0.197 0.000 2.042 478 L HA -0.184 4.153 4.340 -0.004 0.000 0.210 478 L C 2.438 179.224 176.870 -0.140 0.000 1.076 478 L CA 1.469 56.196 54.840 -0.188 0.000 0.749 478 L CB -1.277 40.556 42.059 -0.376 0.000 0.893 478 L HN 0.434 nan 8.230 nan 0.000 0.432 479 G N 0.049 108.746 108.800 -0.171 0.000 2.403 479 G HA2 -0.174 3.783 3.960 -0.004 0.000 0.216 479 G HA3 -0.174 3.783 3.960 -0.004 0.000 0.216 479 G C 1.596 176.397 174.900 -0.166 0.000 1.154 479 G CA 0.365 45.377 45.100 -0.146 0.000 0.784 479 G HN 0.260 nan 8.290 nan 0.000 0.538 480 I N -0.671 119.742 120.570 -0.262 0.000 2.286 480 I HA -0.151 4.016 4.170 -0.004 0.000 0.248 480 I C 1.521 177.357 176.117 -0.470 0.000 1.115 480 I CA 0.940 61.982 61.300 -0.430 0.000 1.392 480 I CB -0.043 37.556 38.000 -0.669 0.000 1.065 480 I HN 0.149 nan 8.210 nan 0.000 0.418 481 Y N 0.424 120.689 120.300 -0.058 0.000 2.571 481 Y HA 0.370 4.918 4.550 -0.005 0.000 0.275 481 Y C 1.511 177.390 175.900 -0.035 0.000 1.179 481 Y CA -0.157 57.920 58.100 -0.038 0.000 1.242 481 Y CB 0.022 38.459 38.460 -0.037 0.000 1.126 481 Y HN 0.190 nan 8.280 nan 0.000 0.524 482 G N 1.129 109.952 108.800 0.037 0.000 2.198 482 G HA2 -0.332 3.626 3.960 -0.004 0.000 0.257 482 G HA3 -0.332 3.626 3.960 -0.004 0.000 0.257 482 G C 0.957 175.871 174.900 0.023 0.000 1.042 482 G CA 0.229 45.343 45.100 0.025 0.000 0.791 482 G HN 0.493 nan 8.290 nan 0.000 0.502 483 R N -0.473 120.026 120.500 -0.002 0.000 2.508 483 R HA 0.178 4.515 4.340 -0.004 0.000 0.300 483 R C 0.558 176.803 176.300 -0.092 0.000 0.970 483 R CA -0.226 55.860 56.100 -0.023 0.000 1.102 483 R CB 0.787 31.079 30.300 -0.013 0.000 1.246 483 R HN 0.553 nan 8.270 nan 0.000 0.539 484 E N 1.677 121.811 120.200 -0.109 0.000 2.229 484 E HA 0.243 4.590 4.350 -0.004 0.000 0.283 484 E C -1.087 175.456 176.600 -0.095 0.000 1.030 484 E CA -0.205 56.106 56.400 -0.148 0.000 0.836 484 E CB 1.347 30.953 29.700 -0.156 0.000 1.068 484 E HN -0.158 nan 8.360 nan 0.000 0.401 485 V N 0.000 119.857 119.914 -0.094 0.000 2.409 485 V HA 0.000 4.117 4.120 -0.004 0.000 0.244 485 V CA 0.000 62.265 62.300 -0.058 0.000 1.235 485 V CB 0.000 31.805 31.823 -0.029 0.000 1.184 485 V HN 0.000 nan 8.190 nan 0.000 0.556