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 1cnb_1_A DATA FIRST_RESID 5 DATA SEQUENCE WGYGKHNGPE HWHKDFPIAK GERQSPVDID THTAKYDPSL KPLSVSYDQA DATA SEQUENCE TSLRILNNGH AFNVEFDDSQ DKAVLKGGPL DGTYRLIQFC FHWGSLDGQG DATA SEQUENCE SEHTVDKKKY AAELHLVHWN TXKYGDFGKA VQQPDGLAVL GIFLKVGSAK DATA SEQUENCE PGLQKVVDVL DSIKTKGKSA DFTNFDPRGL LPESLDYWTY PGSLTTPPLL DATA SEQUENCE ECVTWIVLKE PISVSSEQVL KFRKLNFNGE GEPEELMVDN WRPAQPLKNR DATA SEQUENCE QIKASF 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 5 W HA 0.000 nan 4.660 nan 0.000 0.303 5 W C 0.000 176.446 176.519 -0.122 0.000 1.175 5 W CA 0.000 57.297 57.345 -0.079 0.000 1.226 5 W CB 0.000 29.230 29.460 -0.384 0.000 1.126 6 G N 0.374 109.262 108.800 0.147 0.000 2.604 6 G HA2 0.513 4.461 3.960 -0.020 0.000 0.242 6 G HA3 0.513 4.461 3.960 -0.020 0.000 0.242 6 G C -2.140 172.712 174.900 -0.079 0.000 1.208 6 G CA -0.432 44.582 45.100 -0.144 0.000 0.912 6 G HN 0.487 nan 8.290 nan 0.000 0.502 7 Y N 0.787 121.050 120.300 -0.062 0.000 2.719 7 Y HA 0.491 5.022 4.550 -0.032 0.000 0.251 7 Y C 1.374 177.201 175.900 -0.121 0.000 1.159 7 Y CA -0.308 57.770 58.100 -0.037 0.000 1.166 7 Y CB 0.958 39.392 38.460 -0.044 0.000 1.219 7 Y HN 0.677 nan 8.280 nan 0.000 0.551 8 G N 0.108 108.895 108.800 -0.022 0.000 2.588 8 G HA2 0.172 4.120 3.960 -0.020 0.000 0.281 8 G HA3 0.172 4.120 3.960 -0.020 0.000 0.281 8 G C 0.767 175.640 174.900 -0.044 0.000 1.236 8 G CA -0.381 44.702 45.100 -0.028 0.000 0.969 8 G HN 0.123 nan 8.290 nan 0.000 0.504 9 K N -1.215 119.138 120.400 -0.080 0.000 2.283 9 K HA -0.024 4.284 4.320 -0.020 0.000 0.202 9 K C 1.696 178.097 176.600 -0.332 0.000 1.048 9 K CA 1.430 57.601 56.287 -0.195 0.000 0.948 9 K CB -0.183 32.133 32.500 -0.305 0.000 0.742 9 K HN 0.636 nan 8.250 nan 0.000 0.458 10 H N -1.419 117.583 119.070 -0.114 0.000 2.705 10 H HA 0.193 4.735 4.556 -0.022 0.000 0.269 10 H C 0.058 175.019 175.328 -0.612 0.000 0.998 10 H CA 0.545 56.394 56.048 -0.330 0.000 1.193 10 H CB 0.397 30.050 29.762 -0.182 0.000 1.485 10 H HN 0.312 nan 8.280 nan 0.000 0.521 11 N N -0.462 118.101 118.700 -0.227 0.000 2.167 11 N HA 0.104 4.832 4.740 -0.020 0.000 0.234 11 N C 0.696 176.299 175.510 0.156 0.000 1.312 11 N CA 0.147 53.150 53.050 -0.078 0.000 0.861 11 N CB -0.061 38.426 38.487 -0.001 0.000 1.217 11 N HN 0.136 nan 8.380 nan 0.000 0.504 12 G N 1.492 110.337 108.800 0.074 0.000 2.683 12 G HA2 0.251 4.199 3.960 -0.020 0.000 0.260 12 G HA3 0.251 4.199 3.960 -0.020 0.000 0.260 12 G C -1.371 173.270 174.900 -0.431 0.000 1.238 12 G CA -0.905 44.170 45.100 -0.041 0.000 0.934 12 G HN -0.054 nan 8.290 nan 0.000 0.534 13 P HA -0.186 nan 4.420 nan 0.000 0.218 13 P C 1.639 178.433 177.300 -0.843 0.000 1.152 13 P CA 1.718 63.842 63.100 -1.628 0.000 0.857 13 P CB 0.143 31.186 31.700 -1.095 0.000 0.787 14 E N -1.668 118.286 120.200 -0.410 0.000 2.511 14 E HA -0.166 4.172 4.350 -0.020 0.000 0.196 14 E C 1.245 177.778 176.600 -0.112 0.000 1.066 14 E CA 1.080 57.342 56.400 -0.230 0.000 0.871 14 E CB -1.037 28.517 29.700 -0.244 0.000 0.863 14 E HN 0.486 nan 8.360 nan 0.000 0.520 15 H N -1.322 117.726 119.070 -0.037 0.000 2.729 15 H HA 0.064 4.610 4.556 -0.018 0.000 0.263 15 H C 1.058 176.448 175.328 0.103 0.000 0.961 15 H CA 0.105 56.170 56.048 0.029 0.000 1.217 15 H CB 0.032 29.831 29.762 0.061 0.000 1.447 15 H HN 0.154 nan 8.280 nan 0.000 0.496 16 W N 2.247 123.627 121.300 0.132 0.000 2.308 16 W HA -0.207 4.442 4.660 -0.017 0.000 0.301 16 W C 2.432 179.022 176.519 0.118 0.000 1.220 16 W CA 1.527 58.953 57.345 0.135 0.000 1.240 16 W CB -1.474 28.019 29.460 0.055 0.000 1.142 16 W HN 0.585 nan 8.180 nan 0.000 0.521 17 H N -0.370 118.865 119.070 0.274 0.000 2.431 17 H HA -0.138 4.407 4.556 -0.019 0.000 0.297 17 H C 1.868 177.253 175.328 0.094 0.000 1.115 17 H CA 2.156 58.295 56.048 0.151 0.000 1.277 17 H CB -0.821 28.983 29.762 0.069 0.000 1.372 17 H HN 0.080 nan 8.280 nan 0.000 0.516 18 K N -0.187 119.978 120.400 -0.392 0.000 2.057 18 K HA -0.115 4.193 4.320 -0.020 0.000 0.207 18 K C 1.345 177.829 176.600 -0.193 0.000 1.049 18 K CA 1.550 57.668 56.287 -0.281 0.000 0.931 18 K CB 0.139 32.470 32.500 -0.281 0.000 0.714 18 K HN 0.426 nan 8.250 nan 0.000 0.440 19 D N -1.030 119.221 120.400 -0.247 0.000 2.379 19 D HA 0.050 4.678 4.640 -0.020 0.000 0.218 19 D C -0.297 175.503 176.300 -0.834 0.000 1.006 19 D CA 0.625 54.270 54.000 -0.592 0.000 0.893 19 D CB 0.548 40.920 40.800 -0.712 0.000 1.019 19 D HN 0.012 nan 8.370 nan 0.000 0.503 20 F N 1.057 120.998 119.950 -0.015 0.000 2.550 20 F HA 0.295 4.808 4.527 -0.022 0.000 0.348 20 F C -1.691 174.132 175.800 0.039 0.000 1.219 20 F CA -1.983 56.006 58.000 -0.019 0.000 1.203 20 F CB 1.599 40.543 39.000 -0.092 0.000 1.436 20 F HN -0.215 nan 8.300 nan 0.000 0.541 21 P HA -0.232 nan 4.420 nan 0.000 0.219 21 P C 1.819 179.194 177.300 0.125 0.000 1.144 21 P CA 1.360 64.533 63.100 0.122 0.000 0.806 21 P CB 0.507 32.247 31.700 0.065 0.000 0.771 22 I N -1.195 119.453 120.570 0.130 0.000 3.176 22 I HA -0.112 4.046 4.170 -0.020 0.000 0.275 22 I C 1.969 178.152 176.117 0.111 0.000 1.298 22 I CA 0.442 61.802 61.300 0.101 0.000 1.445 22 I CB -0.207 37.842 38.000 0.082 0.000 1.075 22 I HN -0.134 nan 8.210 nan 0.000 0.482 23 A N 1.512 124.426 122.820 0.158 0.000 1.986 23 A HA -0.212 4.096 4.320 -0.020 0.000 0.220 23 A C 1.788 179.437 177.584 0.107 0.000 1.171 23 A CA 1.788 53.929 52.037 0.173 0.000 0.640 23 A CB -0.350 18.814 19.000 0.274 0.000 0.811 23 A HN 0.624 nan 8.150 nan 0.000 0.451 24 K N -0.380 120.071 120.400 0.085 0.000 2.861 24 K HA 0.384 4.692 4.320 -0.020 0.000 0.210 24 K C 0.632 177.252 176.600 0.034 0.000 1.112 24 K CA 0.073 56.381 56.287 0.034 0.000 1.076 24 K CB 0.235 32.731 32.500 -0.006 0.000 0.853 24 K HN 0.201 nan 8.250 nan 0.000 0.463 25 G N 1.217 110.048 108.800 0.051 0.000 2.570 25 G HA2 -0.007 3.941 3.960 -0.020 0.000 0.276 25 G HA3 -0.007 3.941 3.960 -0.020 0.000 0.276 25 G C 0.451 175.377 174.900 0.043 0.000 1.346 25 G CA -0.356 44.772 45.100 0.047 0.000 1.034 25 G HN 0.169 nan 8.290 nan 0.000 0.512 26 E N -0.570 119.658 120.200 0.046 0.000 2.385 26 E HA -0.010 4.328 4.350 -0.020 0.000 0.194 26 E C 1.318 177.960 176.600 0.070 0.000 1.013 26 E CA 0.369 56.798 56.400 0.048 0.000 0.866 26 E CB 0.309 30.035 29.700 0.044 0.000 0.832 26 E HN 0.649 nan 8.360 nan 0.000 0.500 27 R N 0.722 121.274 120.500 0.088 0.000 2.718 27 R HA 0.275 4.603 4.340 -0.020 0.000 0.307 27 R C -0.089 176.307 176.300 0.160 0.000 1.244 27 R CA -0.396 55.785 56.100 0.134 0.000 1.348 27 R CB 0.344 30.726 30.300 0.136 0.000 1.304 27 R HN -0.220 nan 8.270 nan 0.000 0.663 28 Q N 0.967 120.844 119.800 0.128 0.000 2.299 28 Q HA 0.351 4.679 4.340 -0.020 0.000 0.246 28 Q C -0.418 175.667 176.000 0.142 0.000 0.935 28 Q CA 0.038 55.915 55.803 0.124 0.000 0.887 28 Q CB 1.984 30.769 28.738 0.078 0.000 1.223 28 Q HN 0.334 nan 8.270 nan 0.000 0.439 29 S N 2.290 118.070 115.700 0.132 0.000 2.599 29 S HA 0.656 5.114 4.470 -0.020 0.000 0.294 29 S C -2.377 172.189 174.600 -0.057 0.000 1.094 29 S CA -1.121 57.102 58.200 0.039 0.000 0.931 29 S CB 2.198 65.431 63.200 0.054 0.000 1.093 29 S HN 0.456 nan 8.310 nan 0.000 0.488 30 P HA 0.553 nan 4.420 nan 0.000 0.282 30 P C -0.918 176.188 177.300 -0.323 0.000 1.287 30 P CA -0.445 62.301 63.100 -0.590 0.000 0.792 30 P CB 0.824 31.992 31.700 -0.888 0.000 1.163 31 V N -3.852 115.866 119.914 -0.327 0.000 3.182 31 V HA 0.593 4.701 4.120 -0.020 0.000 0.308 31 V C -1.138 174.871 176.094 -0.141 0.000 1.240 31 V CA -1.038 61.134 62.300 -0.214 0.000 1.063 31 V CB 1.493 33.131 31.823 -0.309 0.000 1.076 31 V HN 0.471 nan 8.190 nan 0.000 0.446 32 D N 0.425 120.738 120.400 -0.145 0.000 2.198 32 D HA 0.513 5.141 4.640 -0.020 0.000 0.245 32 D C -0.476 175.711 176.300 -0.188 0.000 1.079 32 D CA -0.287 53.637 54.000 -0.127 0.000 0.854 32 D CB 1.098 41.833 40.800 -0.109 0.000 1.148 32 D HN 0.672 nan 8.370 nan 0.000 0.456 33 I N 3.414 123.842 120.570 -0.237 0.000 2.291 33 I HA 0.138 4.296 4.170 -0.020 0.000 0.290 33 I C -0.033 175.881 176.117 -0.339 0.000 1.050 33 I CA -0.547 60.517 61.300 -0.394 0.000 1.245 33 I CB 0.953 38.502 38.000 -0.751 0.000 1.405 33 I HN 0.363 nan 8.210 nan 0.000 0.478 34 D N 5.410 125.664 120.400 -0.243 0.000 2.441 34 D HA 0.025 4.653 4.640 -0.020 0.000 0.221 34 D C 1.458 177.661 176.300 -0.162 0.000 1.156 34 D CA -0.241 53.672 54.000 -0.144 0.000 0.896 34 D CB 1.154 41.911 40.800 -0.072 0.000 1.028 34 D HN 0.658 nan 8.370 nan 0.000 0.509 35 T N 1.099 115.539 114.554 -0.191 0.000 2.929 35 T HA -0.173 4.165 4.350 -0.020 0.000 0.271 35 T C 1.394 175.955 174.700 -0.232 0.000 1.085 35 T CA 1.018 63.013 62.100 -0.176 0.000 1.125 35 T CB -0.224 68.563 68.868 -0.135 0.000 0.874 35 T HN 0.449 nan 8.240 nan 0.000 0.494 36 H N -0.025 119.051 119.070 0.010 0.000 2.525 36 H HA 0.193 4.737 4.556 -0.020 0.000 0.275 36 H C 2.064 177.394 175.328 0.002 0.000 0.984 36 H CA 1.252 57.307 56.048 0.012 0.000 1.264 36 H CB 0.079 29.843 29.762 0.004 0.000 1.432 36 H HN 0.398 nan 8.280 nan 0.000 0.549 37 T N 0.336 114.930 114.554 0.067 0.000 3.037 37 T HA 0.250 4.588 4.350 -0.020 0.000 0.252 37 T C 0.944 175.650 174.700 0.010 0.000 1.073 37 T CA 0.197 62.315 62.100 0.030 0.000 1.091 37 T CB -0.043 68.832 68.868 0.011 0.000 0.935 37 T HN 0.312 nan 8.240 nan 0.000 0.488 38 A N 2.174 124.991 122.820 -0.006 0.000 2.511 38 A HA 0.310 4.618 4.320 -0.020 0.000 0.242 38 A C 0.423 178.024 177.584 0.028 0.000 1.069 38 A CA 0.186 52.232 52.037 0.014 0.000 0.763 38 A CB 0.187 19.216 19.000 0.049 0.000 1.001 38 A HN 0.105 nan 8.150 nan 0.000 0.498 39 K N 2.142 122.560 120.400 0.029 0.000 2.234 39 K HA 0.177 4.485 4.320 -0.020 0.000 0.277 39 K C -1.140 175.455 176.600 -0.009 0.000 1.038 39 K CA -0.350 55.949 56.287 0.020 0.000 0.888 39 K CB 0.868 33.376 32.500 0.012 0.000 1.091 39 K HN 0.700 nan 8.250 nan 0.000 0.467 40 Y N 3.439 123.681 120.300 -0.097 0.000 2.496 40 Y HA 0.037 4.575 4.550 -0.020 0.000 0.334 40 Y C -0.379 175.470 175.900 -0.084 0.000 1.080 40 Y CA -0.178 57.834 58.100 -0.147 0.000 1.355 40 Y CB 0.480 38.846 38.460 -0.157 0.000 1.193 40 Y HN 0.449 nan 8.280 nan 0.000 0.523 41 D N 9.238 129.166 120.400 -0.786 0.000 2.440 41 D HA 0.288 4.916 4.640 -0.020 0.000 0.239 41 D C -2.048 173.764 176.300 -0.814 0.000 1.084 41 D CA -2.697 50.950 54.000 -0.589 0.000 0.843 41 D CB 1.822 42.460 40.800 -0.269 0.000 1.097 41 D HN 0.377 nan 8.370 nan 0.000 0.531 42 P HA -0.090 nan 4.420 nan 0.000 0.223 42 P C 0.765 177.961 177.300 -0.174 0.000 1.151 42 P CA 0.544 63.424 63.100 -0.367 0.000 0.787 42 P CB 0.125 31.780 31.700 -0.074 0.000 0.788 43 S N -1.508 114.099 115.700 -0.154 0.000 2.603 43 S HA 0.071 4.529 4.470 -0.020 0.000 0.220 43 S C 0.760 175.325 174.600 -0.058 0.000 0.967 43 S CA -0.230 57.926 58.200 -0.074 0.000 0.920 43 S CB -0.863 62.306 63.200 -0.052 0.000 0.773 43 S HN -0.052 nan 8.310 nan 0.000 0.529 44 L N 2.930 124.098 121.223 -0.092 0.000 2.361 44 L HA 0.343 4.671 4.340 -0.020 0.000 0.278 44 L C 0.219 177.106 176.870 0.028 0.000 1.113 44 L CA 0.334 55.160 54.840 -0.024 0.000 0.849 44 L CB 0.470 42.487 42.059 -0.070 0.000 1.155 44 L HN 0.136 nan 8.230 nan 0.000 0.452 45 K N 4.975 125.416 120.400 0.069 0.000 2.098 45 K HA 0.468 4.776 4.320 -0.020 0.000 0.257 45 K C -2.282 174.389 176.600 0.118 0.000 0.999 45 K CA -1.630 54.693 56.287 0.059 0.000 0.924 45 K CB 0.121 32.636 32.500 0.025 0.000 1.028 45 K HN 0.319 nan 8.250 nan 0.000 0.466 46 P HA 0.015 nan 4.420 nan 0.000 0.269 46 P C -0.583 176.735 177.300 0.030 0.000 1.215 46 P CA -0.125 63.031 63.100 0.093 0.000 0.780 46 P CB 0.450 32.173 31.700 0.038 0.000 0.898 47 L N 1.161 122.384 121.223 0.000 0.000 2.452 47 L HA 0.273 4.601 4.340 -0.020 0.000 0.267 47 L C 0.822 177.610 176.870 -0.137 0.000 1.188 47 L CA 0.345 55.092 54.840 -0.154 0.000 0.821 47 L CB 0.553 42.469 42.059 -0.239 0.000 1.102 47 L HN 0.361 nan 8.230 nan 0.000 0.470 48 S N 1.758 117.351 115.700 -0.179 0.000 2.774 48 S HA 0.475 4.933 4.470 -0.020 0.000 0.297 48 S C -0.838 173.617 174.600 -0.241 0.000 1.143 48 S CA -0.561 57.538 58.200 -0.168 0.000 1.090 48 S CB 0.864 63.990 63.200 -0.124 0.000 1.019 48 S HN 0.261 nan 8.310 nan 0.000 0.482 49 V N 4.850 124.591 119.914 -0.288 0.000 2.313 49 V HA 0.439 4.548 4.120 -0.020 0.000 0.278 49 V C -0.096 175.743 176.094 -0.425 0.000 1.017 49 V CA -0.567 61.438 62.300 -0.491 0.000 0.823 49 V CB 1.344 32.806 31.823 -0.601 0.000 1.010 49 V HN 0.829 nan 8.190 nan 0.000 0.443 50 S N 5.177 120.672 115.700 -0.343 0.000 2.512 50 S HA 0.450 4.908 4.470 -0.020 0.000 0.291 50 S C -0.231 174.374 174.600 0.009 0.000 1.151 50 S CA -0.354 57.763 58.200 -0.139 0.000 1.120 50 S CB 0.057 63.216 63.200 -0.068 0.000 1.029 50 S HN 0.660 nan 8.310 nan 0.000 0.485 51 Y N 1.305 121.589 120.300 -0.026 0.000 2.557 51 Y HA 0.126 4.665 4.550 -0.017 0.000 0.247 51 Y C 1.767 177.663 175.900 -0.007 0.000 1.164 51 Y CA -1.489 56.598 58.100 -0.021 0.000 1.218 51 Y CB -0.233 38.209 38.460 -0.030 0.000 1.210 51 Y HN 0.556 nan 8.280 nan 0.000 0.529 52 D N -0.182 120.291 120.400 0.122 0.000 2.218 52 D HA -0.224 4.404 4.640 -0.020 0.000 0.204 52 D C 1.206 177.545 176.300 0.066 0.000 0.976 52 D CA 1.022 55.065 54.000 0.071 0.000 0.853 52 D CB 0.121 40.941 40.800 0.033 0.000 0.939 52 D HN 0.278 nan 8.370 nan 0.000 0.481 53 Q N 0.340 120.186 119.800 0.077 0.000 2.204 53 Q HA 0.388 4.716 4.340 -0.020 0.000 0.209 53 Q C -0.302 175.751 176.000 0.090 0.000 0.861 53 Q CA -0.293 55.551 55.803 0.067 0.000 0.971 53 Q CB 0.542 29.312 28.738 0.054 0.000 1.095 53 Q HN 0.341 nan 8.270 nan 0.000 0.486 54 A N -0.101 122.789 122.820 0.116 0.000 2.445 54 A HA 0.457 4.765 4.320 -0.020 0.000 0.242 54 A C -0.239 177.462 177.584 0.195 0.000 1.075 54 A CA 0.147 52.284 52.037 0.167 0.000 0.777 54 A CB 0.405 19.495 19.000 0.150 0.000 1.013 54 A HN 0.278 nan 8.150 nan 0.000 0.493 55 T N 1.947 116.656 114.554 0.259 0.000 2.930 55 T HA 0.487 4.825 4.350 -0.020 0.000 0.313 55 T C -0.079 174.666 174.700 0.076 0.000 1.019 55 T CA -0.303 61.884 62.100 0.146 0.000 1.004 55 T CB 0.823 69.746 68.868 0.092 0.000 0.987 55 T HN 0.878 nan 8.240 nan 0.000 0.456 56 S N 3.069 118.694 115.700 -0.126 0.000 2.585 56 S HA 0.638 5.097 4.470 -0.020 0.000 0.277 56 S C 0.767 175.230 174.600 -0.228 0.000 1.241 56 S CA -0.956 56.953 58.200 -0.485 0.000 1.041 56 S CB 1.187 64.091 63.200 -0.493 0.000 0.987 56 S HN 0.582 nan 8.310 nan 0.000 0.512 57 L N 0.466 121.554 121.223 -0.225 0.000 2.519 57 L HA 0.417 4.745 4.340 -0.020 0.000 0.194 57 L C 0.797 177.644 176.870 -0.039 0.000 1.072 57 L CA -0.087 54.695 54.840 -0.097 0.000 0.845 57 L CB -0.045 41.969 42.059 -0.075 0.000 1.138 57 L HN 0.874 nan 8.230 nan 0.000 0.487 58 R N -0.643 119.817 120.500 -0.067 0.000 2.752 58 R HA 0.577 4.905 4.340 -0.020 0.000 0.277 58 R C -1.573 174.643 176.300 -0.140 0.000 1.024 58 R CA -0.668 55.415 56.100 -0.028 0.000 0.866 58 R CB 1.438 31.710 30.300 -0.047 0.000 1.278 58 R HN -0.029 nan 8.270 nan 0.000 0.473 59 I N 1.791 122.239 120.570 -0.203 0.000 2.545 59 I HA 0.679 4.837 4.170 -0.020 0.000 0.292 59 I C -1.403 174.595 176.117 -0.198 0.000 1.040 59 I CA -1.238 59.872 61.300 -0.317 0.000 1.068 59 I CB 1.697 39.289 38.000 -0.681 0.000 1.251 59 I HN 0.741 nan 8.210 nan 0.000 0.424 60 L N 4.282 125.424 121.223 -0.135 0.000 2.469 60 L HA 0.670 4.998 4.340 -0.020 0.000 0.256 60 L C -1.692 175.148 176.870 -0.049 0.000 1.006 60 L CA -0.919 53.864 54.840 -0.095 0.000 0.832 60 L CB 1.949 43.958 42.059 -0.083 0.000 1.421 60 L HN 0.513 nan 8.230 nan 0.000 0.410 61 N N 1.457 120.124 118.700 -0.054 0.000 2.501 61 N HA 0.200 4.928 4.740 -0.020 0.000 0.245 61 N C -0.290 175.174 175.510 -0.076 0.000 0.974 61 N CA -0.425 52.605 53.050 -0.033 0.000 0.941 61 N CB 0.934 39.402 38.487 -0.033 0.000 1.122 61 N HN 0.858 nan 8.380 nan 0.000 0.507 62 N N 2.937 121.545 118.700 -0.154 0.000 2.336 62 N HA 0.149 4.877 4.740 -0.020 0.000 0.189 62 N C 1.063 176.397 175.510 -0.294 0.000 1.113 62 N CA 0.506 53.406 53.050 -0.250 0.000 0.858 62 N CB 0.143 38.410 38.487 -0.367 0.000 0.970 62 N HN 0.622 nan 8.380 nan 0.000 0.471 63 G N 0.196 108.901 108.800 -0.158 0.000 2.194 63 G HA2 -0.293 3.655 3.960 -0.020 0.000 0.236 63 G HA3 -0.293 3.655 3.960 -0.020 0.000 0.236 63 G C 0.578 175.591 174.900 0.189 0.000 0.987 63 G CA 0.476 45.587 45.100 0.018 0.000 0.635 63 G HN 0.718 nan 8.290 nan 0.000 0.520 64 H N -1.354 117.826 119.070 0.183 0.000 3.622 64 H HA 0.702 5.264 4.556 0.010 0.000 0.259 64 H C 0.712 176.182 175.328 0.236 0.000 1.145 64 H CA 0.840 57.079 56.048 0.318 0.000 1.178 64 H CB 0.274 30.153 29.762 0.195 0.000 1.542 64 H HN 1.542 nan 8.280 nan 0.000 0.586 65 A N 1.085 123.931 122.820 0.043 0.000 2.361 65 A HA 0.453 4.762 4.320 -0.020 0.000 0.297 65 A C -2.054 175.579 177.584 0.080 0.000 1.036 65 A CA -0.658 51.401 52.037 0.037 0.000 0.589 65 A CB 0.228 19.200 19.000 -0.046 0.000 1.418 65 A HN 0.242 nan 8.150 nan 0.000 0.539 66 F N 0.214 120.209 119.950 0.076 0.000 2.520 66 F HA 0.785 5.287 4.527 -0.041 0.000 0.322 66 F C -0.474 175.288 175.800 -0.063 0.000 1.103 66 F CA -0.820 57.146 58.000 -0.057 0.000 0.926 66 F CB 1.466 40.383 39.000 -0.139 0.000 1.154 66 F HN 0.519 nan 8.300 nan 0.000 0.453 67 N N 2.095 120.789 118.700 -0.009 0.000 2.321 67 N HA 0.595 5.323 4.740 -0.020 0.000 0.299 67 N C -1.700 173.666 175.510 -0.239 0.000 1.048 67 N CA -1.032 51.929 53.050 -0.147 0.000 0.836 67 N CB 2.879 41.297 38.487 -0.114 0.000 1.269 67 N HN 0.410 nan 8.380 nan 0.000 0.486 68 V N 2.041 121.664 119.914 -0.484 0.000 2.370 68 V HA 0.231 4.339 4.120 -0.020 0.000 0.283 68 V C -0.097 175.746 176.094 -0.418 0.000 1.023 68 V CA -0.491 61.441 62.300 -0.612 0.000 0.857 68 V CB 1.182 32.402 31.823 -1.006 0.000 0.985 68 V HN 0.662 nan 8.190 nan 0.000 0.443 69 E N 3.729 123.741 120.200 -0.313 0.000 2.222 69 E HA 0.664 5.002 4.350 -0.020 0.000 0.272 69 E C -1.449 174.986 176.600 -0.275 0.000 0.982 69 E CA -0.392 55.918 56.400 -0.150 0.000 0.842 69 E CB 1.886 31.523 29.700 -0.105 0.000 1.144 69 E HN 0.496 nan 8.360 nan 0.000 0.397 70 F N 0.448 120.368 119.950 -0.050 0.000 2.577 70 F HA 0.178 4.694 4.527 -0.020 0.000 0.318 70 F C 0.043 175.853 175.800 0.018 0.000 1.065 70 F CA -1.160 56.834 58.000 -0.009 0.000 0.929 70 F CB 1.331 40.316 39.000 -0.025 0.000 1.237 70 F HN 0.283 nan 8.300 nan 0.000 0.468 71 D N 1.816 122.347 120.400 0.217 0.000 2.344 71 D HA 0.082 4.710 4.640 -0.020 0.000 0.253 71 D C -0.289 176.120 176.300 0.180 0.000 1.255 71 D CA -0.151 53.940 54.000 0.151 0.000 0.894 71 D CB 0.318 41.181 40.800 0.104 0.000 1.067 71 D HN 0.536 nan 8.370 nan 0.000 0.492 72 D N 1.411 121.935 120.400 0.207 0.000 2.892 72 D HA -0.011 4.617 4.640 -0.020 0.000 0.291 72 D C 0.602 177.071 176.300 0.282 0.000 1.341 72 D CA -0.367 53.780 54.000 0.244 0.000 0.844 72 D CB -0.202 40.838 40.800 0.400 0.000 1.093 72 D HN 0.185 nan 8.370 nan 0.000 0.480 73 S N -0.990 114.821 115.700 0.186 0.000 2.501 73 S HA 0.073 4.531 4.470 -0.020 0.000 0.220 73 S C 0.736 175.410 174.600 0.124 0.000 0.997 73 S CA 0.040 58.337 58.200 0.162 0.000 0.919 73 S CB 0.101 63.369 63.200 0.114 0.000 0.778 73 S HN 0.300 nan 8.310 nan 0.000 0.523 74 Q N 0.172 120.027 119.800 0.092 0.000 2.501 74 Q HA 0.386 4.714 4.340 -0.020 0.000 0.288 74 Q C -1.911 174.100 176.000 0.018 0.000 1.051 74 Q CA -0.927 54.906 55.803 0.051 0.000 0.788 74 Q CB 1.146 29.911 28.738 0.045 0.000 1.469 74 Q HN 0.011 nan 8.270 nan 0.000 0.416 75 D N 1.506 121.903 120.400 -0.006 0.000 2.600 75 D HA 0.067 4.695 4.640 -0.020 0.000 0.226 75 D C 0.193 176.496 176.300 0.006 0.000 1.119 75 D CA 0.505 54.490 54.000 -0.026 0.000 1.051 75 D CB 0.332 41.109 40.800 -0.037 0.000 1.106 75 D HN 0.283 nan 8.370 nan 0.000 0.491 76 K N 0.296 120.710 120.400 0.023 0.000 2.190 76 K HA 0.239 4.547 4.320 -0.020 0.000 0.202 76 K C 0.563 177.209 176.600 0.076 0.000 1.045 76 K CA 0.327 56.645 56.287 0.051 0.000 0.976 76 K CB 0.610 33.151 32.500 0.069 0.000 0.849 76 K HN 0.164 nan 8.250 nan 0.000 0.468 77 A N 1.890 124.754 122.820 0.073 0.000 2.323 77 A HA 0.483 4.791 4.320 -0.020 0.000 0.305 77 A C -0.582 177.134 177.584 0.219 0.000 1.275 77 A CA -0.655 51.484 52.037 0.172 0.000 0.804 77 A CB 0.623 19.555 19.000 -0.113 0.000 1.152 77 A HN 0.039 nan 8.150 nan 0.000 0.487 78 V N 0.720 120.778 119.914 0.239 0.000 3.040 78 V HA 0.822 4.930 4.120 -0.020 0.000 0.312 78 V C -0.842 175.264 176.094 0.021 0.000 1.115 78 V CA -1.005 61.377 62.300 0.137 0.000 0.998 78 V CB 1.987 33.820 31.823 0.017 0.000 1.042 78 V HN 0.790 nan 8.190 nan 0.000 0.433 79 L N 3.126 124.329 121.223 -0.033 0.000 2.385 79 L HA 0.770 5.098 4.340 -0.020 0.000 0.273 79 L C -0.610 176.163 176.870 -0.162 0.000 0.990 79 L CA -0.405 54.286 54.840 -0.249 0.000 0.821 79 L CB 1.803 43.504 42.059 -0.597 0.000 1.279 79 L HN 1.158 nan 8.230 nan 0.000 0.412 80 K N 2.845 123.137 120.400 -0.181 0.000 2.507 80 K HA 0.827 5.135 4.320 -0.020 0.000 0.284 80 K C -0.154 176.353 176.600 -0.154 0.000 1.038 80 K CA -0.231 55.985 56.287 -0.117 0.000 0.903 80 K CB 1.676 34.139 32.500 -0.063 0.000 1.531 80 K HN 0.698 nan 8.250 nan 0.000 0.430 81 G N -0.575 108.162 108.800 -0.105 0.000 2.642 81 G HA2 0.173 4.121 3.960 -0.020 0.000 0.231 81 G HA3 0.173 4.121 3.960 -0.020 0.000 0.231 81 G C 0.557 175.378 174.900 -0.131 0.000 1.338 81 G CA 0.466 45.509 45.100 -0.096 0.000 0.883 81 G HN 1.851 nan 8.290 nan 0.000 0.570 82 G N -1.120 107.628 108.800 -0.087 0.000 2.550 82 G HA2 0.014 3.962 3.960 -0.020 0.000 0.277 82 G HA3 0.014 3.962 3.960 -0.020 0.000 0.277 82 G C -0.478 174.415 174.900 -0.012 0.000 1.190 82 G CA 1.461 46.515 45.100 -0.077 0.000 0.971 82 G HN 1.618 nan 8.290 nan 0.000 0.559 83 P HA 0.267 nan 4.420 nan 0.000 0.255 83 P C 0.760 178.028 177.300 -0.053 0.000 1.248 83 P CA 0.193 63.287 63.100 -0.009 0.000 0.807 83 P CB 0.105 31.823 31.700 0.029 0.000 1.150 84 L N 0.716 121.872 121.223 -0.112 0.000 2.371 84 L HA 0.311 4.639 4.340 -0.020 0.000 0.272 84 L C 0.271 177.146 176.870 0.007 0.000 1.124 84 L CA -0.043 54.734 54.840 -0.105 0.000 0.816 84 L CB 0.370 42.265 42.059 -0.274 0.000 1.129 84 L HN -0.218 nan 8.230 nan 0.000 0.448 85 D N 2.505 122.965 120.400 0.100 0.000 2.425 85 D HA 0.545 5.173 4.640 -0.020 0.000 0.240 85 D C 0.328 176.695 176.300 0.111 0.000 1.080 85 D CA 0.356 54.404 54.000 0.079 0.000 0.836 85 D CB 1.906 42.741 40.800 0.058 0.000 1.125 85 D HN 0.761 nan 8.370 nan 0.000 0.525 86 G N 2.003 110.831 108.800 0.047 0.000 2.685 86 G HA2 -0.159 3.789 3.960 -0.020 0.000 0.387 86 G HA3 -0.159 3.789 3.960 -0.020 0.000 0.387 86 G C -0.451 174.476 174.900 0.045 0.000 1.324 86 G CA -0.887 44.207 45.100 -0.011 0.000 0.878 86 G HN 0.404 nan 8.290 nan 0.000 0.527 87 T N 0.797 115.313 114.554 -0.063 0.000 2.799 87 T HA 0.610 4.948 4.350 -0.020 0.000 0.286 87 T C -0.946 173.665 174.700 -0.149 0.000 0.973 87 T CA 0.118 62.190 62.100 -0.046 0.000 1.035 87 T CB 1.145 69.956 68.868 -0.094 0.000 0.932 87 T HN 0.494 nan 8.240 nan 0.000 0.469 88 Y N 1.772 121.974 120.300 -0.163 0.000 2.341 88 Y HA 0.457 4.994 4.550 -0.021 0.000 0.338 88 Y C 0.756 176.561 175.900 -0.157 0.000 0.965 88 Y CA -1.116 56.884 58.100 -0.167 0.000 1.108 88 Y CB 1.278 39.661 38.460 -0.128 0.000 1.180 88 Y HN 0.372 nan 8.280 nan 0.000 0.458 89 R N 2.835 123.162 120.500 -0.288 0.000 2.312 89 R HA 0.376 4.704 4.340 -0.020 0.000 0.311 89 R C -0.936 175.226 176.300 -0.231 0.000 1.004 89 R CA -1.147 54.747 56.100 -0.342 0.000 0.902 89 R CB 1.288 31.155 30.300 -0.721 0.000 1.073 89 R HN 0.548 nan 8.270 nan 0.000 0.457 90 L N 4.253 125.387 121.223 -0.149 0.000 2.534 90 L HA 0.039 4.367 4.340 -0.020 0.000 0.271 90 L C 0.557 177.298 176.870 -0.216 0.000 1.178 90 L CA 0.894 55.463 54.840 -0.452 0.000 0.907 90 L CB 0.340 41.970 42.059 -0.715 0.000 1.164 90 L HN 0.809 nan 8.230 nan 0.000 0.482 91 I N 2.415 122.920 120.570 -0.109 0.000 3.971 91 I HA 0.188 4.346 4.170 -0.020 0.000 0.303 91 I C -0.265 175.902 176.117 0.082 0.000 1.233 91 I CA 0.005 61.362 61.300 0.094 0.000 1.346 91 I CB 0.294 38.440 38.000 0.244 0.000 1.273 91 I HN 0.881 nan 8.210 nan 0.000 0.448 92 Q N 0.323 120.123 119.800 0.000 0.000 2.738 92 Q HA 0.436 4.764 4.340 -0.020 0.000 0.301 92 Q C -1.247 174.796 176.000 0.073 0.000 0.901 92 Q CA -0.743 55.101 55.803 0.067 0.000 0.756 92 Q CB 1.371 30.092 28.738 -0.028 0.000 1.463 92 Q HN 0.162 nan 8.270 nan 0.000 0.432 93 F N -1.031 118.962 119.950 0.073 0.000 2.601 93 F HA 0.925 5.444 4.527 -0.014 0.000 0.309 93 F C -0.805 174.932 175.800 -0.104 0.000 1.089 93 F CA -1.152 56.828 58.000 -0.033 0.000 0.940 93 F CB 1.330 40.295 39.000 -0.058 0.000 1.273 93 F HN 1.236 nan 8.300 nan 0.000 0.450 94 C N 0.902 120.258 119.300 0.094 0.000 3.332 94 C HA 0.902 5.350 4.460 -0.020 0.000 0.329 94 C C -1.760 173.050 174.990 -0.299 0.000 1.434 94 C CA -1.056 57.877 59.018 -0.142 0.000 1.314 94 C CB 1.220 28.910 27.740 -0.084 0.000 1.664 94 C HN 0.916 nan 8.230 nan 0.000 0.457 95 F N -0.206 119.575 119.950 -0.281 0.000 2.611 95 F HA 0.697 5.208 4.527 -0.027 0.000 0.324 95 F C 0.382 176.057 175.800 -0.209 0.000 1.061 95 F CA -0.512 57.455 58.000 -0.055 0.000 0.954 95 F CB 1.294 40.413 39.000 0.198 0.000 1.301 95 F HN 0.614 nan 8.300 nan 0.000 0.482 96 H N 0.184 119.541 119.070 0.478 0.000 2.689 96 H HA 0.339 4.886 4.556 -0.015 0.000 0.346 96 H C -1.538 174.086 175.328 0.493 0.000 1.037 96 H CA -0.905 55.304 56.048 0.268 0.000 1.234 96 H CB 1.917 31.829 29.762 0.250 0.000 1.572 96 H HN 0.830 nan 8.280 nan 0.000 0.524 97 W N 2.050 123.604 121.300 0.424 0.000 3.038 97 W HA 0.726 5.362 4.660 -0.039 0.000 0.347 97 W C -0.734 176.014 176.519 0.381 0.000 1.219 97 W CA -1.313 56.246 57.345 0.356 0.000 1.142 97 W CB 0.585 30.270 29.460 0.374 0.000 1.484 97 W HN 0.670 nan 8.180 nan 0.000 0.586 98 G N -0.298 108.790 108.800 0.481 0.000 3.016 98 G HA2 0.429 4.378 3.960 -0.020 0.000 0.270 98 G HA3 0.429 4.378 3.960 -0.020 0.000 0.270 98 G C 0.277 175.408 174.900 0.386 0.000 1.352 98 G CA -0.398 44.954 45.100 0.419 0.000 1.060 98 G HN 0.894 nan 8.290 nan 0.000 0.538 99 S N -1.407 114.478 115.700 0.309 0.000 2.414 99 S HA 0.174 4.632 4.470 -0.020 0.000 0.227 99 S C 0.737 175.444 174.600 0.178 0.000 1.022 99 S CA 0.481 58.820 58.200 0.232 0.000 0.958 99 S CB -0.192 63.124 63.200 0.195 0.000 0.797 99 S HN 0.205 nan 8.310 nan 0.000 0.493 100 L N 1.399 122.719 121.223 0.161 0.000 2.283 100 L HA 0.536 4.864 4.340 -0.020 0.000 0.259 100 L C 0.350 177.272 176.870 0.087 0.000 1.027 100 L CA -0.524 54.377 54.840 0.102 0.000 0.828 100 L CB 0.891 42.996 42.059 0.078 0.000 1.380 100 L HN -0.043 nan 8.230 nan 0.000 0.425 101 D N 0.823 121.253 120.400 0.050 0.000 2.310 101 D HA -0.044 4.584 4.640 -0.020 0.000 0.212 101 D C 1.668 177.972 176.300 0.005 0.000 0.965 101 D CA 1.073 55.092 54.000 0.031 0.000 0.879 101 D CB 0.250 41.059 40.800 0.015 0.000 0.921 101 D HN 0.826 nan 8.370 nan 0.000 0.510 102 G N 0.031 108.827 108.800 -0.005 0.000 2.920 102 G HA2 -0.025 3.923 3.960 -0.020 0.000 0.208 102 G HA3 -0.025 3.923 3.960 -0.020 0.000 0.208 102 G C 0.495 175.341 174.900 -0.089 0.000 1.159 102 G CA -0.008 45.063 45.100 -0.048 0.000 0.784 102 G HN 0.354 nan 8.290 nan 0.000 0.535 103 Q N -3.230 116.524 119.800 -0.076 0.000 2.511 103 Q HA 0.608 4.936 4.340 -0.020 0.000 0.289 103 Q C 0.155 176.022 176.000 -0.222 0.000 1.021 103 Q CA -0.501 55.169 55.803 -0.222 0.000 0.785 103 Q CB 1.626 30.269 28.738 -0.157 0.000 1.472 103 Q HN 0.391 nan 8.270 nan 0.000 0.411 104 G N 0.630 109.060 108.800 -0.617 0.000 3.134 104 G HA2 -0.205 3.743 3.960 -0.020 0.000 0.195 104 G HA3 -0.205 3.743 3.960 -0.020 0.000 0.195 104 G C 0.184 175.007 174.900 -0.129 0.000 1.054 104 G CA 0.063 44.988 45.100 -0.292 0.000 0.828 104 G HN 1.186 nan 8.290 nan 0.000 0.462 105 S N 0.376 116.038 115.700 -0.064 0.000 2.596 105 S HA 0.583 5.041 4.470 -0.020 0.000 0.260 105 S C 0.861 175.519 174.600 0.096 0.000 1.336 105 S CA 0.829 59.158 58.200 0.216 0.000 0.993 105 S CB 1.929 65.395 63.200 0.443 0.000 0.923 105 S HN 0.397 nan 8.310 nan 0.000 0.567 106 E N 0.120 120.469 120.200 0.248 0.000 2.152 106 E HA 0.076 4.414 4.350 -0.020 0.000 0.195 106 E C -0.128 176.476 176.600 0.006 0.000 0.934 106 E CA 0.275 56.735 56.400 0.100 0.000 0.869 106 E CB -0.100 29.618 29.700 0.030 0.000 0.842 106 E HN 0.765 nan 8.360 nan 0.000 0.472 107 H N 0.585 119.791 119.070 0.226 0.000 2.615 107 H HA 0.162 4.706 4.556 -0.020 0.000 0.363 107 H C 0.017 175.500 175.328 0.257 0.000 1.148 107 H CA 0.407 56.586 56.048 0.218 0.000 1.401 107 H CB 1.053 30.985 29.762 0.284 0.000 1.461 107 H HN 0.013 nan 8.280 nan 0.000 0.588 108 T N -0.934 113.724 114.554 0.174 0.000 2.907 108 T HA 0.589 4.927 4.350 -0.020 0.000 0.292 108 T C -0.908 173.750 174.700 -0.071 0.000 1.043 108 T CA -1.003 61.084 62.100 -0.022 0.000 1.003 108 T CB 1.191 70.004 68.868 -0.091 0.000 1.084 108 T HN 0.274 nan 8.240 nan 0.000 0.483 109 V N 2.828 122.655 119.914 -0.144 0.000 2.326 109 V HA 0.368 4.476 4.120 -0.020 0.000 0.281 109 V C -0.322 175.692 176.094 -0.132 0.000 1.015 109 V CA -0.486 61.718 62.300 -0.161 0.000 0.823 109 V CB 0.624 32.414 31.823 -0.054 0.000 1.009 109 V HN 1.125 nan 8.190 nan 0.000 0.436 110 D N 4.257 124.578 120.400 -0.133 0.000 2.837 110 D HA -0.170 4.458 4.640 -0.020 0.000 0.230 110 D C 1.005 177.257 176.300 -0.081 0.000 1.152 110 D CA 1.016 54.970 54.000 -0.077 0.000 0.736 110 D CB -0.448 40.334 40.800 -0.029 0.000 1.084 110 D HN 0.789 nan 8.370 nan 0.000 0.429 111 K N -2.460 117.878 120.400 -0.102 0.000 3.548 111 K HA -0.231 4.077 4.320 -0.020 0.000 0.296 111 K C 0.458 176.973 176.600 -0.141 0.000 1.324 111 K CA 1.175 57.399 56.287 -0.104 0.000 0.976 111 K CB -1.466 30.988 32.500 -0.076 0.000 1.294 111 K HN 0.580 nan 8.250 nan 0.000 0.464 112 K N 2.266 122.556 120.400 -0.183 0.000 2.276 112 K HA 0.182 4.490 4.320 -0.020 0.000 0.283 112 K C -0.460 175.917 176.600 -0.371 0.000 1.044 112 K CA -0.107 56.010 56.287 -0.285 0.000 0.944 112 K CB 0.603 32.895 32.500 -0.346 0.000 1.012 112 K HN -0.039 nan 8.250 nan 0.000 0.472 113 K N 3.532 123.704 120.400 -0.381 0.000 2.159 113 K HA 0.219 4.527 4.320 -0.020 0.000 0.266 113 K C -0.981 175.364 176.600 -0.425 0.000 0.975 113 K CA -0.667 55.416 56.287 -0.340 0.000 0.865 113 K CB 1.030 33.349 32.500 -0.302 0.000 1.087 113 K HN 0.396 nan 8.250 nan 0.000 0.446 114 Y N -0.053 120.122 120.300 -0.208 0.000 2.458 114 Y HA 0.210 4.747 4.550 -0.021 0.000 0.322 114 Y C 1.444 177.327 175.900 -0.028 0.000 1.259 114 Y CA -0.348 57.692 58.100 -0.099 0.000 1.302 114 Y CB 1.151 39.583 38.460 -0.045 0.000 1.314 114 Y HN 0.747 nan 8.280 nan 0.000 0.509 115 A N 1.110 124.053 122.820 0.205 0.000 1.940 115 A HA 0.252 4.560 4.320 -0.020 0.000 0.219 115 A C 0.911 178.627 177.584 0.220 0.000 1.176 115 A CA 1.950 54.076 52.037 0.148 0.000 0.631 115 A CB -0.600 18.467 19.000 0.111 0.000 0.814 115 A HN 0.807 nan 8.150 nan 0.000 0.446 116 A N -2.150 120.853 122.820 0.305 0.000 2.557 116 A HA 0.688 4.996 4.320 -0.020 0.000 0.292 116 A C -1.005 176.852 177.584 0.455 0.000 1.139 116 A CA -0.142 52.142 52.037 0.412 0.000 0.665 116 A CB 0.768 20.049 19.000 0.469 0.000 1.285 116 A HN 0.237 nan 8.150 nan 0.000 0.433 117 E N -0.336 120.154 120.200 0.483 0.000 2.304 117 E HA 0.485 4.823 4.350 -0.020 0.000 0.277 117 E C -2.158 174.561 176.600 0.198 0.000 0.898 117 E CA -0.605 55.998 56.400 0.338 0.000 0.764 117 E CB 1.837 31.728 29.700 0.319 0.000 1.216 117 E HN 0.707 nan 8.360 nan 0.000 0.419 118 L N 4.713 125.963 121.223 0.046 0.000 2.275 118 L HA 0.442 4.770 4.340 -0.020 0.000 0.288 118 L C -1.501 175.311 176.870 -0.098 0.000 1.046 118 L CA -0.046 54.649 54.840 -0.243 0.000 0.805 118 L CB 0.773 42.650 42.059 -0.304 0.000 1.193 118 L HN 0.608 nan 8.230 nan 0.000 0.426 119 H N 5.190 124.275 119.070 0.025 0.000 2.539 119 H HA 0.516 5.059 4.556 -0.021 0.000 0.332 119 H C -1.050 174.330 175.328 0.085 0.000 1.031 119 H CA -0.842 55.295 56.048 0.149 0.000 1.206 119 H CB 1.493 31.441 29.762 0.310 0.000 1.446 119 H HN 0.477 nan 8.280 nan 0.000 0.496 120 L N 4.313 125.657 121.223 0.202 0.000 2.262 120 L HA 0.260 4.588 4.340 -0.020 0.000 0.288 120 L C -0.474 176.433 176.870 0.062 0.000 1.035 120 L CA -0.602 54.304 54.840 0.110 0.000 0.820 120 L CB 1.099 43.245 42.059 0.146 0.000 1.204 120 L HN 0.394 nan 8.230 nan 0.000 0.424 121 V N 2.776 122.673 119.914 -0.030 0.000 2.465 121 V HA 0.380 4.488 4.120 -0.020 0.000 0.279 121 V C -0.430 175.617 176.094 -0.078 0.000 1.045 121 V CA -0.616 61.705 62.300 0.034 0.000 0.938 121 V CB 0.810 32.690 31.823 0.095 0.000 0.986 121 V HN 0.643 nan 8.190 nan 0.000 0.467 122 H N 3.067 122.228 119.070 0.152 0.000 2.768 122 H HA 0.651 5.196 4.556 -0.018 0.000 0.371 122 H C -0.835 174.728 175.328 0.392 0.000 1.151 122 H CA -0.721 55.435 56.048 0.179 0.000 1.165 122 H CB 1.623 31.453 29.762 0.114 0.000 1.722 122 H HN 0.811 nan 8.280 nan 0.000 0.543 123 W N 1.178 122.717 121.300 0.398 0.000 2.819 123 W HA 0.425 5.073 4.660 -0.021 0.000 0.337 123 W C -0.743 175.772 176.519 -0.006 0.000 1.077 123 W CA -0.908 56.598 57.345 0.267 0.000 1.226 123 W CB 1.035 30.698 29.460 0.338 0.000 1.419 123 W HN 0.455 nan 8.180 nan 0.000 0.502 124 N N 3.406 122.064 118.700 -0.069 0.000 2.417 124 N HA -0.040 4.688 4.740 -0.020 0.000 0.272 124 N C 0.690 176.151 175.510 -0.082 0.000 1.304 124 N CA 0.764 53.504 53.050 -0.517 0.000 0.906 124 N CB 0.787 39.007 38.487 -0.445 0.000 1.135 124 N HN 0.547 nan 8.380 nan 0.000 0.483 128 Y N 1.657 121.997 120.300 0.067 0.000 2.490 128 Y HA 0.334 4.872 4.550 -0.020 0.000 0.281 128 Y C 1.810 177.750 175.900 0.066 0.000 1.174 128 Y CA 0.792 58.924 58.100 0.053 0.000 1.295 128 Y CB 0.671 39.144 38.460 0.021 0.000 1.062 128 Y HN 0.494 nan 8.280 nan 0.000 0.522 129 G N 0.673 109.629 108.800 0.260 0.000 2.674 129 G HA2 -0.397 3.551 3.960 -0.020 0.000 0.236 129 G HA3 -0.397 3.551 3.960 -0.020 0.000 0.236 129 G C 0.064 175.015 174.900 0.085 0.000 1.178 129 G CA 1.017 46.244 45.100 0.212 0.000 0.721 129 G HN 0.541 nan 8.290 nan 0.000 0.515 130 D N -2.236 118.033 120.400 -0.219 0.000 2.610 130 D HA 0.597 5.226 4.640 -0.020 0.000 0.271 130 D C 0.643 176.380 176.300 -0.937 0.000 1.174 130 D CA -0.408 53.161 54.000 -0.718 0.000 0.949 130 D CB 0.047 40.660 40.800 -0.312 0.000 1.430 130 D HN 0.161 nan 8.370 nan 0.000 0.467 131 F N 0.849 120.037 119.950 -1.270 0.000 2.102 131 F HA 0.096 4.613 4.527 -0.017 0.000 0.298 131 F C 2.255 177.822 175.800 -0.389 0.000 1.105 131 F CA 2.391 59.855 58.000 -0.893 0.000 1.239 131 F CB -0.512 38.071 39.000 -0.694 0.000 0.991 131 F HN 0.537 nan 8.300 nan 0.000 0.474 132 G N 0.040 108.669 108.800 -0.285 0.000 2.479 132 G HA2 -0.215 3.733 3.960 -0.020 0.000 0.220 132 G HA3 -0.215 3.733 3.960 -0.020 0.000 0.220 132 G C 1.697 176.439 174.900 -0.263 0.000 1.115 132 G CA 0.692 45.647 45.100 -0.243 0.000 0.757 132 G HN 0.216 nan 8.290 nan 0.000 0.560 133 K N 0.424 120.671 120.400 -0.255 0.000 2.242 133 K HA 0.289 4.597 4.320 -0.020 0.000 0.200 133 K C 2.744 179.152 176.600 -0.320 0.000 1.050 133 K CA 0.818 56.979 56.287 -0.210 0.000 0.981 133 K CB -0.328 32.111 32.500 -0.102 0.000 0.795 133 K HN 0.221 nan 8.250 nan 0.000 0.477 134 A N 1.666 124.290 122.820 -0.326 0.000 1.930 134 A HA -0.098 4.210 4.320 -0.020 0.000 0.217 134 A C 2.061 179.406 177.584 -0.399 0.000 1.175 134 A CA 1.600 53.426 52.037 -0.351 0.000 0.627 134 A CB -0.673 18.316 19.000 -0.019 0.000 0.815 134 A HN 0.131 nan 8.150 nan 0.000 0.443 135 V N -2.605 117.026 119.914 -0.471 0.000 3.541 135 V HA -0.021 4.087 4.120 -0.020 0.000 0.272 135 V C 1.132 177.061 176.094 -0.274 0.000 1.215 135 V CA 1.567 63.630 62.300 -0.395 0.000 1.176 135 V CB -0.974 30.548 31.823 -0.501 0.000 0.854 135 V HN 0.614 nan 8.190 nan 0.000 0.496 136 Q N -0.287 119.335 119.800 -0.296 0.000 2.217 136 Q HA 0.300 4.628 4.340 -0.020 0.000 0.217 136 Q C -0.066 175.778 176.000 -0.261 0.000 0.844 136 Q CA -0.043 55.620 55.803 -0.234 0.000 0.957 136 Q CB 0.645 29.258 28.738 -0.208 0.000 1.127 136 Q HN 0.639 nan 8.270 nan 0.000 0.503 137 Q N -0.023 119.574 119.800 -0.338 0.000 2.377 137 Q HA 0.249 4.577 4.340 -0.020 0.000 0.271 137 Q C -2.106 173.802 176.000 -0.152 0.000 1.077 137 Q CA -2.188 53.420 55.803 -0.324 0.000 0.820 137 Q CB 1.443 29.728 28.738 -0.755 0.000 1.347 137 Q HN -0.127 nan 8.270 nan 0.000 0.444 138 P HA -0.127 nan 4.420 nan 0.000 0.220 138 P C 0.246 177.569 177.300 0.039 0.000 1.148 138 P CA 1.343 64.442 63.100 -0.002 0.000 0.803 138 P CB 0.317 32.029 31.700 0.019 0.000 0.782 139 D N -2.175 118.277 120.400 0.087 0.000 2.623 139 D HA 0.141 4.769 4.640 -0.020 0.000 0.252 139 D C 1.596 178.074 176.300 0.296 0.000 1.294 139 D CA -0.360 53.754 54.000 0.190 0.000 0.824 139 D CB -0.969 39.962 40.800 0.219 0.000 1.070 139 D HN 0.011 nan 8.370 nan 0.000 0.487 140 G N 0.414 109.296 108.800 0.136 0.000 2.408 140 G HA2 0.058 4.006 3.960 -0.020 0.000 0.217 140 G HA3 0.058 4.006 3.960 -0.020 0.000 0.217 140 G C 0.693 175.749 174.900 0.260 0.000 1.150 140 G CA 0.447 45.614 45.100 0.111 0.000 0.776 140 G HN 0.295 nan 8.290 nan 0.000 0.542 141 L N -0.705 120.660 121.223 0.236 0.000 2.301 141 L HA 0.755 5.083 4.340 -0.020 0.000 0.264 141 L C -0.621 176.332 176.870 0.139 0.000 1.016 141 L CA -1.178 53.832 54.840 0.284 0.000 0.821 141 L CB 2.411 44.539 42.059 0.115 0.000 1.346 141 L HN 0.059 nan 8.230 nan 0.000 0.429 142 A N 1.381 124.203 122.820 0.003 0.000 2.375 142 A HA 0.738 5.046 4.320 -0.020 0.000 0.295 142 A C -1.227 176.221 177.584 -0.228 0.000 1.066 142 A CA -0.418 51.396 52.037 -0.372 0.000 0.722 142 A CB 1.544 20.062 19.000 -0.802 0.000 1.206 142 A HN 0.317 nan 8.150 nan 0.000 0.435 143 V N 3.428 123.055 119.914 -0.478 0.000 2.448 143 V HA 0.420 4.528 4.120 -0.020 0.000 0.295 143 V C -0.190 175.719 176.094 -0.309 0.000 1.025 143 V CA -0.485 61.519 62.300 -0.493 0.000 0.859 143 V CB 1.673 32.831 31.823 -1.109 0.000 0.988 143 V HN 0.821 nan 8.190 nan 0.000 0.431 144 L N 4.240 125.442 121.223 -0.035 0.000 2.257 144 L HA 0.694 5.022 4.340 -0.020 0.000 0.290 144 L C 0.660 177.629 176.870 0.165 0.000 1.044 144 L CA -0.097 54.765 54.840 0.037 0.000 0.810 144 L CB 1.058 43.161 42.059 0.074 0.000 1.193 144 L HN 0.842 nan 8.230 nan 0.000 0.425 145 G N 6.113 115.038 108.800 0.208 0.000 2.372 145 G HA2 0.640 4.588 3.960 -0.020 0.000 0.323 145 G HA3 0.640 4.588 3.960 -0.020 0.000 0.323 145 G C -0.759 174.112 174.900 -0.047 0.000 1.152 145 G CA -0.401 44.849 45.100 0.250 0.000 0.906 145 G HN 0.519 nan 8.290 nan 0.000 0.460 146 I N 1.782 122.302 120.570 -0.084 0.000 2.499 146 I HA 0.319 4.477 4.170 -0.020 0.000 0.288 146 I C -0.843 175.188 176.117 -0.144 0.000 1.048 146 I CA -0.680 60.544 61.300 -0.128 0.000 1.062 146 I CB 2.066 40.055 38.000 -0.019 0.000 1.238 146 I HN 0.236 nan 8.210 nan 0.000 0.426 147 F N 5.860 125.800 119.950 -0.018 0.000 2.389 147 F HA 0.431 4.946 4.527 -0.021 0.000 0.337 147 F C -0.069 175.679 175.800 -0.086 0.000 1.112 147 F CA -0.492 57.414 58.000 -0.157 0.000 1.192 147 F CB 0.693 39.292 39.000 -0.668 0.000 1.185 147 F HN 0.159 nan 8.300 nan 0.000 0.552 148 L N 3.268 124.632 121.223 0.235 0.000 2.349 148 L HA 0.427 4.755 4.340 -0.020 0.000 0.278 148 L C -0.290 176.715 176.870 0.225 0.000 0.996 148 L CA -0.764 54.197 54.840 0.201 0.000 0.825 148 L CB 1.661 43.853 42.059 0.222 0.000 1.243 148 L HN 0.596 nan 8.230 nan 0.000 0.412 149 K N 1.917 122.430 120.400 0.189 0.000 2.238 149 K HA 0.858 5.166 4.320 -0.020 0.000 0.239 149 K C -1.100 175.561 176.600 0.101 0.000 0.987 149 K CA -0.944 55.469 56.287 0.210 0.000 0.857 149 K CB 1.967 34.618 32.500 0.252 0.000 1.154 149 K HN 0.155 nan 8.250 nan 0.000 0.439 150 V N 1.216 121.171 119.914 0.068 0.000 2.383 150 V HA 0.563 4.671 4.120 -0.020 0.000 0.275 150 V C 0.422 176.531 176.094 0.025 0.000 1.036 150 V CA 0.306 62.621 62.300 0.024 0.000 0.889 150 V CB 0.296 32.123 31.823 0.006 0.000 0.985 150 V HN 1.105 nan 8.190 nan 0.000 0.459 151 G N 3.374 112.183 108.800 0.016 0.000 2.818 151 G HA2 0.274 4.222 3.960 -0.020 0.000 0.109 151 G HA3 0.274 4.222 3.960 -0.020 0.000 0.109 151 G C -0.384 174.521 174.900 0.008 0.000 1.206 151 G CA -0.206 44.904 45.100 0.015 0.000 1.243 151 G HN 0.536 nan 8.290 nan 0.000 0.609 152 S N 0.704 116.412 115.700 0.013 0.000 2.585 152 S HA 0.589 5.047 4.470 -0.020 0.000 0.273 152 S C 0.760 175.367 174.600 0.010 0.000 1.339 152 S CA 0.203 58.409 58.200 0.011 0.000 1.028 152 S CB 1.231 64.441 63.200 0.015 0.000 0.906 152 S HN 1.205 nan 8.310 nan 0.000 0.528 153 A N 1.626 124.451 122.820 0.008 0.000 2.448 153 A HA 0.411 4.719 4.320 -0.020 0.000 0.239 153 A C 0.223 177.823 177.584 0.027 0.000 1.080 153 A CA -0.054 51.989 52.037 0.010 0.000 0.779 153 A CB 0.008 19.014 19.000 0.010 0.000 1.026 153 A HN 0.593 nan 8.150 nan 0.000 0.499 154 K N 2.515 122.938 120.400 0.038 0.000 2.464 154 K HA 0.446 4.754 4.320 -0.020 0.000 0.252 154 K C -2.249 174.399 176.600 0.080 0.000 1.000 154 K CA -2.149 54.175 56.287 0.063 0.000 0.951 154 K CB 1.314 33.862 32.500 0.081 0.000 1.183 154 K HN 0.277 nan 8.250 nan 0.000 0.445 155 P HA -0.174 nan 4.420 nan 0.000 0.215 155 P C 1.114 178.481 177.300 0.113 0.000 1.163 155 P CA 1.639 64.783 63.100 0.074 0.000 0.894 155 P CB 0.054 31.785 31.700 0.052 0.000 0.791 156 G N -0.678 108.194 108.800 0.120 0.000 2.516 156 G HA2 -0.221 3.727 3.960 -0.020 0.000 0.221 156 G HA3 -0.221 3.727 3.960 -0.020 0.000 0.221 156 G C 1.361 176.458 174.900 0.328 0.000 1.107 156 G CA 0.436 45.635 45.100 0.166 0.000 0.747 156 G HN 0.285 nan 8.290 nan 0.000 0.567 157 L N -0.586 120.808 121.223 0.286 0.000 2.554 157 L HA 0.339 4.667 4.340 -0.020 0.000 0.225 157 L C 2.460 179.484 176.870 0.257 0.000 1.104 157 L CA 0.792 55.829 54.840 0.328 0.000 0.866 157 L CB 0.186 42.395 42.059 0.250 0.000 1.047 157 L HN 0.170 nan 8.230 nan 0.000 0.468 158 Q N 0.200 120.121 119.800 0.202 0.000 2.124 158 Q HA -0.219 4.109 4.340 -0.020 0.000 0.202 158 Q C 2.064 178.162 176.000 0.163 0.000 0.977 158 Q CA 1.823 57.711 55.803 0.140 0.000 0.850 158 Q CB -0.034 28.765 28.738 0.102 0.000 0.901 158 Q HN 0.416 nan 8.270 nan 0.000 0.429 159 K N -0.939 119.613 120.400 0.254 0.000 2.063 159 K HA -0.123 4.185 4.320 -0.020 0.000 0.208 159 K C 1.949 178.712 176.600 0.272 0.000 1.048 159 K CA 1.525 57.984 56.287 0.286 0.000 0.928 159 K CB -0.109 32.642 32.500 0.419 0.000 0.713 159 K HN 0.106 nan 8.250 nan 0.000 0.442 160 V N 0.805 120.843 119.914 0.206 0.000 2.307 160 V HA -0.207 3.901 4.120 -0.020 0.000 0.245 160 V C 2.305 178.301 176.094 -0.163 0.000 1.045 160 V CA 1.317 63.592 62.300 -0.040 0.000 1.024 160 V CB -0.334 31.488 31.823 -0.002 0.000 0.651 160 V HN 0.065 nan 8.190 nan 0.000 0.449 161 V N 0.513 120.405 119.914 -0.038 0.000 2.250 161 V HA -0.335 3.773 4.120 -0.020 0.000 0.250 161 V C 2.274 178.303 176.094 -0.109 0.000 1.060 161 V CA 2.505 64.766 62.300 -0.066 0.000 1.030 161 V CB -0.707 31.131 31.823 0.026 0.000 0.643 161 V HN 0.574 nan 8.190 nan 0.000 0.445 162 D N -0.877 119.497 120.400 -0.043 0.000 2.310 162 D HA -0.094 4.534 4.640 -0.020 0.000 0.212 162 D C 1.755 178.010 176.300 -0.076 0.000 0.965 162 D CA 0.980 54.955 54.000 -0.042 0.000 0.879 162 D CB 0.040 40.846 40.800 0.011 0.000 0.921 162 D HN 0.385 nan 8.370 nan 0.000 0.510 163 V N 0.421 120.265 119.914 -0.118 0.000 3.649 163 V HA 0.036 4.144 4.120 -0.020 0.000 0.275 163 V C 1.987 177.921 176.094 -0.267 0.000 1.281 163 V CA 0.233 62.440 62.300 -0.154 0.000 1.143 163 V CB -0.183 31.561 31.823 -0.133 0.000 0.892 163 V HN 0.115 nan 8.190 nan 0.000 0.441 164 L N -0.307 120.714 121.223 -0.338 0.000 2.042 164 L HA -0.188 4.140 4.340 -0.020 0.000 0.210 164 L C 2.334 179.049 176.870 -0.257 0.000 1.076 164 L CA 1.964 56.559 54.840 -0.407 0.000 0.749 164 L CB -0.677 41.096 42.059 -0.477 0.000 0.893 164 L HN 0.326 nan 8.230 nan 0.000 0.432 165 D N -0.285 120.005 120.400 -0.183 0.000 2.158 165 D HA -0.163 4.465 4.640 -0.020 0.000 0.197 165 D C 2.306 178.538 176.300 -0.114 0.000 0.995 165 D CA 1.476 55.401 54.000 -0.125 0.000 0.846 165 D CB 0.018 40.764 40.800 -0.090 0.000 0.941 165 D HN 0.227 nan 8.370 nan 0.000 0.456 166 S N -0.075 115.550 115.700 -0.126 0.000 2.453 166 S HA -0.039 4.419 4.470 -0.020 0.000 0.231 166 S C 1.626 176.156 174.600 -0.116 0.000 1.005 166 S CA 0.362 58.497 58.200 -0.108 0.000 0.949 166 S CB 0.076 63.213 63.200 -0.106 0.000 0.774 166 S HN 0.484 nan 8.310 nan 0.000 0.510 167 I N -1.854 118.624 120.570 -0.153 0.000 3.083 167 I HA 0.460 4.618 4.170 -0.020 0.000 0.336 167 I C 0.844 176.882 176.117 -0.132 0.000 1.497 167 I CA -0.494 60.721 61.300 -0.141 0.000 0.936 167 I CB 0.409 38.297 38.000 -0.186 0.000 1.671 167 I HN -0.141 nan 8.210 nan 0.000 0.535 168 K N 1.729 122.061 120.400 -0.112 0.000 2.063 168 K HA -0.080 4.228 4.320 -0.020 0.000 0.208 168 K C 0.877 177.443 176.600 -0.057 0.000 1.048 168 K CA 2.048 58.280 56.287 -0.090 0.000 0.928 168 K CB 0.053 32.511 32.500 -0.070 0.000 0.713 168 K HN 0.727 nan 8.250 nan 0.000 0.442 169 T N -1.832 112.695 114.554 -0.045 0.000 2.950 169 T HA 0.236 4.574 4.350 -0.020 0.000 0.288 169 T C -0.603 174.084 174.700 -0.020 0.000 1.035 169 T CA -1.083 61.004 62.100 -0.022 0.000 1.028 169 T CB 1.665 70.526 68.868 -0.011 0.000 1.109 169 T HN 0.063 nan 8.240 nan 0.000 0.514 170 K N 0.322 120.722 120.400 -0.000 0.000 2.473 170 K HA 0.262 4.570 4.320 -0.020 0.000 0.277 170 K C 1.400 177.989 176.600 -0.017 0.000 1.052 170 K CA 1.443 57.728 56.287 -0.003 0.000 1.114 170 K CB -0.820 31.692 32.500 0.019 0.000 0.869 170 K HN 1.100 nan 8.250 nan 0.000 0.481 171 G N 3.248 112.030 108.800 -0.030 0.000 2.232 171 G HA2 -0.205 3.744 3.960 -0.020 0.000 0.226 171 G HA3 -0.205 3.744 3.960 -0.020 0.000 0.226 171 G C -0.292 174.585 174.900 -0.038 0.000 0.996 171 G CA -0.235 44.846 45.100 -0.031 0.000 0.626 171 G HN 0.541 nan 8.290 nan 0.000 0.509 172 K N 1.398 121.771 120.400 -0.044 0.000 2.258 172 K HA 0.592 4.900 4.320 -0.020 0.000 0.264 172 K C 0.500 177.059 176.600 -0.068 0.000 1.007 172 K CA 0.744 56.998 56.287 -0.054 0.000 0.941 172 K CB 1.384 33.846 32.500 -0.063 0.000 0.966 172 K HN 0.973 nan 8.250 nan 0.000 0.480 173 S N -1.124 114.535 115.700 -0.068 0.000 2.570 173 S HA 0.821 5.279 4.470 -0.020 0.000 0.270 173 S C -1.431 173.126 174.600 -0.072 0.000 1.149 173 S CA -1.040 57.112 58.200 -0.079 0.000 0.837 173 S CB 2.087 65.247 63.200 -0.067 0.000 1.124 173 S HN 0.686 nan 8.310 nan 0.000 0.465 174 A N 1.031 123.804 122.820 -0.078 0.000 2.517 174 A HA 0.685 4.993 4.320 -0.020 0.000 0.297 174 A C -1.387 176.192 177.584 -0.008 0.000 1.050 174 A CA -0.803 51.205 52.037 -0.048 0.000 0.694 174 A CB 0.868 19.828 19.000 -0.066 0.000 1.277 174 A HN 0.762 nan 8.150 nan 0.000 0.400 175 D N 0.378 120.788 120.400 0.017 0.000 2.506 175 D HA 0.282 4.910 4.640 -0.020 0.000 0.234 175 D C -0.848 175.537 176.300 0.142 0.000 1.143 175 D CA 1.542 55.567 54.000 0.041 0.000 0.871 175 D CB 0.305 41.117 40.800 0.019 0.000 1.190 175 D HN 0.401 nan 8.370 nan 0.000 0.459 176 F N 1.364 121.255 119.950 -0.099 0.000 3.020 176 F HA 0.086 4.609 4.527 -0.007 0.000 0.389 176 F C -0.313 175.429 175.800 -0.096 0.000 1.265 176 F CA -0.452 57.484 58.000 -0.106 0.000 1.195 176 F CB 0.312 39.214 39.000 -0.163 0.000 2.250 176 F HN 0.169 nan 8.300 nan 0.000 0.627 177 T N -1.107 113.334 114.554 -0.188 0.000 2.881 177 T HA 0.358 4.696 4.350 -0.020 0.000 0.278 177 T C 0.427 175.003 174.700 -0.206 0.000 0.982 177 T CA -0.200 61.800 62.100 -0.166 0.000 0.989 177 T CB 1.232 70.049 68.868 -0.084 0.000 1.058 177 T HN 0.480 nan 8.240 nan 0.000 0.529 178 N N -1.275 117.355 118.700 -0.117 0.000 2.725 178 N HA -0.185 4.543 4.740 -0.020 0.000 0.249 178 N C -1.139 174.316 175.510 -0.091 0.000 1.103 178 N CA 0.502 53.501 53.050 -0.085 0.000 0.707 178 N CB -1.703 36.740 38.487 -0.074 0.000 1.043 178 N HN 0.617 nan 8.380 nan 0.000 0.553 179 F N 1.411 121.223 119.950 -0.230 0.000 2.385 179 F HA 0.343 4.863 4.527 -0.012 0.000 0.360 179 F C -0.000 175.847 175.800 0.078 0.000 1.122 179 F CA -1.296 56.599 58.000 -0.175 0.000 1.090 179 F CB 0.792 39.611 39.000 -0.302 0.000 1.150 179 F HN -0.053 nan 8.300 nan 0.000 0.472 180 D N 8.932 128.902 120.400 -0.716 0.000 2.396 180 D HA 0.254 4.882 4.640 -0.020 0.000 0.225 180 D C -1.669 174.315 176.300 -0.527 0.000 1.121 180 D CA -2.364 51.394 54.000 -0.404 0.000 0.853 180 D CB 1.749 42.395 40.800 -0.257 0.000 1.043 180 D HN 0.295 nan 8.370 nan 0.000 0.500 181 P HA -0.111 nan 4.420 nan 0.000 0.222 181 P C 1.096 178.426 177.300 0.050 0.000 1.147 181 P CA 0.523 63.655 63.100 0.053 0.000 0.790 181 P CB 0.394 32.107 31.700 0.020 0.000 0.780 182 R N -0.219 120.322 120.500 0.069 0.000 2.211 182 R HA -0.064 4.264 4.340 -0.020 0.000 0.240 182 R C 2.475 178.788 176.300 0.022 0.000 1.144 182 R CA 1.352 57.499 56.100 0.078 0.000 0.992 182 R CB -1.092 29.237 30.300 0.048 0.000 0.869 182 R HN 0.271 nan 8.270 nan 0.000 0.462 183 G N 0.106 108.890 108.800 -0.027 0.000 2.598 183 G HA2 -0.099 3.849 3.960 -0.020 0.000 0.215 183 G HA3 -0.099 3.849 3.960 -0.020 0.000 0.215 183 G C 1.139 176.077 174.900 0.062 0.000 1.131 183 G CA 0.134 45.233 45.100 -0.002 0.000 0.785 183 G HN 0.189 nan 8.290 nan 0.000 0.539 184 L N -0.022 121.244 121.223 0.071 0.000 2.640 184 L HA 0.398 4.726 4.340 -0.020 0.000 0.230 184 L C 0.385 177.289 176.870 0.056 0.000 1.123 184 L CA -0.224 54.667 54.840 0.085 0.000 0.900 184 L CB 0.154 42.243 42.059 0.051 0.000 1.146 184 L HN 0.037 nan 8.230 nan 0.000 0.484 185 L N 1.627 122.877 121.223 0.045 0.000 2.350 185 L HA 0.355 4.683 4.340 -0.020 0.000 0.275 185 L C -1.800 175.080 176.870 0.016 0.000 1.099 185 L CA -1.860 52.997 54.840 0.028 0.000 0.808 185 L CB 0.534 42.605 42.059 0.020 0.000 1.149 185 L HN -0.139 nan 8.230 nan 0.000 0.442 186 P HA 0.031 nan 4.420 nan 0.000 0.275 186 P C 0.181 177.472 177.300 -0.016 0.000 1.266 186 P CA -0.420 62.679 63.100 -0.002 0.000 0.793 186 P CB 0.835 32.528 31.700 -0.010 0.000 1.074 187 E N -0.178 120.009 120.200 -0.021 0.000 2.072 187 E HA -0.067 4.271 4.350 -0.020 0.000 0.190 187 E C 0.464 177.038 176.600 -0.044 0.000 0.982 187 E CA 0.580 56.963 56.400 -0.028 0.000 0.803 187 E CB -0.032 29.653 29.700 -0.025 0.000 0.755 187 E HN 0.337 nan 8.360 nan 0.000 0.453 188 S N -0.509 115.154 115.700 -0.061 0.000 2.578 188 S HA 0.331 4.789 4.470 -0.020 0.000 0.283 188 S C 0.316 174.867 174.600 -0.081 0.000 1.195 188 S CA -0.694 57.455 58.200 -0.084 0.000 1.050 188 S CB 1.049 64.169 63.200 -0.134 0.000 1.012 188 S HN 0.329 nan 8.310 nan 0.000 0.511 189 L N 2.643 123.827 121.223 -0.065 0.000 2.965 189 L HA 0.311 4.639 4.340 -0.020 0.000 0.254 189 L C -0.302 176.597 176.870 0.048 0.000 1.220 189 L CA -0.255 54.572 54.840 -0.022 0.000 1.023 189 L CB 0.079 42.125 42.059 -0.021 0.000 1.355 189 L HN 0.515 nan 8.230 nan 0.000 0.545 190 D N 1.240 121.578 120.400 -0.105 0.000 2.455 190 D HA 0.212 4.840 4.640 -0.020 0.000 0.241 190 D C -0.385 175.833 176.300 -0.136 0.000 1.138 190 D CA 0.722 54.587 54.000 -0.225 0.000 0.877 190 D CB 0.761 41.160 40.800 -0.669 0.000 1.187 190 D HN 0.132 nan 8.370 nan 0.000 0.451 191 Y N -1.253 118.987 120.300 -0.099 0.000 2.689 191 Y HA 0.652 5.190 4.550 -0.019 0.000 0.333 191 Y C -1.431 174.456 175.900 -0.021 0.000 1.190 191 Y CA -1.447 56.596 58.100 -0.095 0.000 1.063 191 Y CB 1.120 39.569 38.460 -0.019 0.000 1.294 191 Y HN 0.222 nan 8.280 nan 0.000 0.466 192 W N 0.765 122.316 121.300 0.418 0.000 2.689 192 W HA 0.627 5.274 4.660 -0.021 0.000 0.340 192 W C -0.822 175.924 176.519 0.379 0.000 1.060 192 W CA -0.759 56.762 57.345 0.294 0.000 1.218 192 W CB 2.263 31.869 29.460 0.244 0.000 1.410 192 W HN 0.711 nan 8.180 nan 0.000 0.528 193 T N 2.624 117.512 114.554 0.555 0.000 2.916 193 T HA 0.665 5.003 4.350 -0.020 0.000 0.305 193 T C -1.722 173.233 174.700 0.423 0.000 1.119 193 T CA -0.212 62.146 62.100 0.429 0.000 1.008 193 T CB 1.425 70.504 68.868 0.351 0.000 1.129 193 T HN 0.340 nan 8.240 nan 0.000 0.480 194 Y N 1.789 122.221 120.300 0.220 0.000 2.641 194 Y HA 0.753 5.290 4.550 -0.021 0.000 0.333 194 Y C -3.322 172.709 175.900 0.218 0.000 1.174 194 Y CA -2.395 55.813 58.100 0.179 0.000 1.057 194 Y CB 0.694 39.244 38.460 0.150 0.000 1.322 194 Y HN 0.413 nan 8.280 nan 0.000 0.457 195 P HA 0.547 nan 4.420 nan 0.000 0.293 195 P C -0.488 176.885 177.300 0.122 0.000 1.300 195 P CA 0.341 63.462 63.100 0.036 0.000 0.792 195 P CB 1.868 33.630 31.700 0.103 0.000 0.925 196 G N 1.779 110.643 108.800 0.107 0.000 3.003 196 G HA2 0.658 4.606 3.960 -0.020 0.000 0.243 196 G HA3 0.658 4.606 3.960 -0.020 0.000 0.243 196 G C -0.853 174.213 174.900 0.277 0.000 1.176 196 G CA -0.326 44.959 45.100 0.309 0.000 0.812 196 G HN 0.632 nan 8.290 nan 0.000 0.584 197 S N -1.619 114.309 115.700 0.381 0.000 2.851 197 S HA 0.734 5.192 4.470 -0.020 0.000 0.313 197 S C -0.451 174.367 174.600 0.363 0.000 1.163 197 S CA -0.763 57.599 58.200 0.270 0.000 0.850 197 S CB 0.809 64.116 63.200 0.179 0.000 1.245 197 S HN 0.581 nan 8.310 nan 0.000 0.558 198 L N 1.336 122.670 121.223 0.185 0.000 2.452 198 L HA 0.286 4.614 4.340 -0.020 0.000 0.267 198 L C 1.690 178.682 176.870 0.204 0.000 1.188 198 L CA 0.125 55.074 54.840 0.182 0.000 0.821 198 L CB 0.936 43.030 42.059 0.058 0.000 1.102 198 L HN 1.108 nan 8.230 nan 0.000 0.470 199 T N -3.774 110.931 114.554 0.251 0.000 3.086 199 T HA 0.068 4.406 4.350 -0.020 0.000 0.250 199 T C 0.499 175.315 174.700 0.192 0.000 1.074 199 T CA 0.159 62.396 62.100 0.229 0.000 0.988 199 T CB -0.198 68.802 68.868 0.220 0.000 0.988 199 T HN 0.720 nan 8.240 nan 0.000 0.530 200 T N -0.855 113.683 114.554 -0.026 0.000 2.906 200 T HA 0.644 4.982 4.350 -0.020 0.000 0.295 200 T C -3.424 170.776 174.700 -0.833 0.000 1.061 200 T CA -2.407 59.371 62.100 -0.537 0.000 1.000 200 T CB 1.840 70.515 68.868 -0.321 0.000 1.103 200 T HN -0.224 nan 8.240 nan 0.000 0.486 201 P HA 0.125 nan 4.420 nan 0.000 0.264 201 P C -1.773 174.926 177.300 -1.000 0.000 1.179 201 P CA -0.975 61.091 63.100 -1.723 0.000 0.763 201 P CB -0.023 29.940 31.700 -2.895 0.000 0.806 202 P HA 0.065 nan 4.420 nan 0.000 0.253 202 P C 0.222 177.291 177.300 -0.384 0.000 1.281 202 P CA 0.162 62.877 63.100 -0.642 0.000 0.792 202 P CB -0.179 31.407 31.700 -0.189 0.000 1.193 203 L N -2.259 118.747 121.223 -0.362 0.000 3.781 203 L HA -0.213 4.115 4.340 -0.020 0.000 0.426 203 L C 0.343 177.187 176.870 -0.044 0.000 1.197 203 L CA 0.125 54.876 54.840 -0.149 0.000 0.907 203 L CB -2.153 39.833 42.059 -0.120 0.000 1.812 203 L HN 0.120 nan 8.230 nan 0.000 0.956 204 L N 0.770 121.960 121.223 -0.053 0.000 2.499 204 L HA 0.009 4.338 4.340 -0.020 0.000 0.273 204 L C 1.302 178.175 176.870 0.005 0.000 1.195 204 L CA 0.344 55.167 54.840 -0.029 0.000 0.882 204 L CB 0.207 42.229 42.059 -0.062 0.000 1.133 204 L HN 0.197 nan 8.230 nan 0.000 0.483 205 E N 2.660 122.870 120.200 0.017 0.000 2.261 205 E HA 0.048 4.386 4.350 -0.020 0.000 0.308 205 E C 0.420 177.030 176.600 0.016 0.000 1.400 205 E CA -0.233 56.192 56.400 0.042 0.000 1.542 205 E CB -0.003 29.729 29.700 0.052 0.000 1.369 205 E HN 0.739 nan 8.360 nan 0.000 0.493 206 C N -1.927 117.370 119.300 -0.005 0.000 3.243 206 C HA 0.362 4.810 4.460 -0.020 0.000 0.286 206 C C 0.695 175.668 174.990 -0.027 0.000 1.373 206 C CA -0.668 58.333 59.018 -0.029 0.000 1.749 206 C CB -0.988 26.704 27.740 -0.080 0.000 2.313 206 C HN 0.101 nan 8.230 nan 0.000 0.644 207 V N 1.883 121.772 119.914 -0.043 0.000 2.532 207 V HA 0.458 4.566 4.120 -0.020 0.000 0.295 207 V C 0.175 176.154 176.094 -0.192 0.000 1.041 207 V CA 0.391 62.588 62.300 -0.171 0.000 0.926 207 V CB 1.658 33.275 31.823 -0.342 0.000 0.992 207 V HN 0.415 nan 8.190 nan 0.000 0.457 208 T N 4.012 118.401 114.554 -0.274 0.000 2.853 208 T HA 0.317 4.655 4.350 -0.020 0.000 0.317 208 T C -0.572 173.895 174.700 -0.387 0.000 1.059 208 T CA -0.096 61.855 62.100 -0.248 0.000 0.954 208 T CB 0.027 68.765 68.868 -0.217 0.000 0.994 208 T HN 0.563 nan 8.240 nan 0.000 0.479 209 W N 3.523 124.596 121.300 -0.377 0.000 2.261 209 W HA 0.577 5.223 4.660 -0.024 0.000 0.323 209 W C 0.138 176.539 176.519 -0.198 0.000 1.243 209 W CA -0.713 56.424 57.345 -0.346 0.000 1.210 209 W CB 0.574 29.661 29.460 -0.621 0.000 1.149 209 W HN 0.445 nan 8.180 nan 0.000 0.562 210 I N 4.400 125.045 120.570 0.125 0.000 2.560 210 I HA 0.131 4.289 4.170 -0.020 0.000 0.278 210 I C -0.951 175.258 176.117 0.153 0.000 1.089 210 I CA -0.762 60.579 61.300 0.068 0.000 1.086 210 I CB 0.803 38.670 38.000 -0.221 0.000 1.202 210 I HN -0.080 nan 8.210 nan 0.000 0.471 211 V N 6.392 126.469 119.914 0.272 0.000 2.383 211 V HA 0.389 4.497 4.120 -0.020 0.000 0.275 211 V C 0.403 176.659 176.094 0.270 0.000 1.036 211 V CA -0.562 61.872 62.300 0.223 0.000 0.889 211 V CB 1.355 33.319 31.823 0.235 0.000 0.985 211 V HN 0.470 nan 8.190 nan 0.000 0.459 212 L N 4.061 125.338 121.223 0.090 0.000 2.397 212 L HA 0.317 4.645 4.340 -0.020 0.000 0.271 212 L C 1.637 178.534 176.870 0.044 0.000 1.148 212 L CA -0.161 54.694 54.840 0.025 0.000 0.825 212 L CB 0.592 42.642 42.059 -0.015 0.000 1.117 212 L HN 0.690 nan 8.230 nan 0.000 0.456 213 K N 1.942 122.209 120.400 -0.222 0.000 2.001 213 K HA -0.111 4.197 4.320 -0.020 0.000 0.208 213 K C 0.696 177.283 176.600 -0.022 0.000 1.048 213 K CA 1.086 57.154 56.287 -0.366 0.000 0.932 213 K CB 0.154 32.181 32.500 -0.788 0.000 0.715 213 K HN 0.624 nan 8.250 nan 0.000 0.437 214 E N 1.762 121.907 120.200 -0.091 0.000 2.223 214 E HA 0.141 4.479 4.350 -0.020 0.000 0.282 214 E C -2.417 174.195 176.600 0.021 0.000 1.046 214 E CA -2.563 53.818 56.400 -0.030 0.000 0.857 214 E CB 1.050 30.708 29.700 -0.069 0.000 1.055 214 E HN 0.116 nan 8.360 nan 0.000 0.409 215 P HA 0.204 nan 4.420 nan 0.000 0.278 215 P C -0.659 176.668 177.300 0.045 0.000 1.258 215 P CA -0.325 62.790 63.100 0.026 0.000 0.811 215 P CB 0.583 32.258 31.700 -0.040 0.000 1.063 216 I N -2.122 118.486 120.570 0.063 0.000 2.525 216 I HA 0.681 4.839 4.170 -0.020 0.000 0.301 216 I C -0.180 175.985 176.117 0.081 0.000 0.992 216 I CA -0.889 60.453 61.300 0.070 0.000 1.162 216 I CB 2.085 40.134 38.000 0.082 0.000 1.332 216 I HN 0.234 nan 8.210 nan 0.000 0.458 217 S N 4.960 120.700 115.700 0.067 0.000 2.525 217 S HA 0.823 5.281 4.470 -0.020 0.000 0.290 217 S C -0.312 174.315 174.600 0.045 0.000 1.152 217 S CA -0.506 57.731 58.200 0.060 0.000 1.072 217 S CB 1.643 64.874 63.200 0.051 0.000 1.027 217 S HN 1.027 nan 8.310 nan 0.000 0.500 218 V N 0.113 120.041 119.914 0.024 0.000 2.876 218 V HA 0.885 4.993 4.120 -0.020 0.000 0.312 218 V C 0.098 176.171 176.094 -0.034 0.000 1.085 218 V CA -0.668 61.623 62.300 -0.014 0.000 0.945 218 V CB 1.199 32.983 31.823 -0.065 0.000 1.017 218 V HN 1.181 nan 8.190 nan 0.000 0.428 219 S N 1.501 117.173 115.700 -0.047 0.000 2.632 219 S HA 0.314 4.772 4.470 -0.020 0.000 0.267 219 S C 1.474 176.027 174.600 -0.079 0.000 1.276 219 S CA 0.399 58.572 58.200 -0.045 0.000 0.998 219 S CB 1.329 64.510 63.200 -0.032 0.000 0.953 219 S HN 1.670 nan 8.310 nan 0.000 0.547 220 S N 1.003 116.667 115.700 -0.059 0.000 2.370 220 S HA -0.173 4.285 4.470 -0.020 0.000 0.226 220 S C 1.755 176.304 174.600 -0.086 0.000 1.033 220 S CA 1.614 59.775 58.200 -0.065 0.000 1.011 220 S CB -0.852 62.326 63.200 -0.037 0.000 0.852 220 S HN 0.844 nan 8.310 nan 0.000 0.457 221 E N 0.785 120.943 120.200 -0.071 0.000 2.358 221 E HA -0.096 4.242 4.350 -0.020 0.000 0.195 221 E C 1.975 178.512 176.600 -0.105 0.000 1.010 221 E CA 0.536 56.892 56.400 -0.072 0.000 0.856 221 E CB -0.531 29.141 29.700 -0.046 0.000 0.795 221 E HN 0.706 nan 8.360 nan 0.000 0.504 222 Q N 0.846 120.564 119.800 -0.136 0.000 2.020 222 Q HA -0.034 4.294 4.340 -0.020 0.000 0.198 222 Q C 2.452 178.222 176.000 -0.384 0.000 0.974 222 Q CA 1.272 56.965 55.803 -0.184 0.000 0.829 222 Q CB -0.200 28.441 28.738 -0.161 0.000 0.894 222 Q HN 0.130 nan 8.270 nan 0.000 0.433 223 V N 1.379 121.008 119.914 -0.476 0.000 2.332 223 V HA -0.261 3.848 4.120 -0.020 0.000 0.248 223 V C 2.159 178.000 176.094 -0.422 0.000 1.055 223 V CA 1.485 63.370 62.300 -0.691 0.000 1.038 223 V CB -0.376 31.187 31.823 -0.432 0.000 0.651 223 V HN 0.346 nan 8.190 nan 0.000 0.450 224 L N -0.557 120.533 121.223 -0.221 0.000 2.043 224 L HA -0.276 4.052 4.340 -0.020 0.000 0.212 224 L C 2.577 179.390 176.870 -0.094 0.000 1.075 224 L CA 2.089 56.862 54.840 -0.112 0.000 0.752 224 L CB -0.519 41.496 42.059 -0.072 0.000 0.891 224 L HN 0.294 nan 8.230 nan 0.000 0.432 225 K N -1.072 119.269 120.400 -0.098 0.000 2.280 225 K HA -0.150 4.158 4.320 -0.020 0.000 0.202 225 K C 1.894 178.464 176.600 -0.051 0.000 1.047 225 K CA 1.013 57.263 56.287 -0.063 0.000 0.942 225 K CB -0.062 32.406 32.500 -0.054 0.000 0.739 225 K HN 0.110 nan 8.250 nan 0.000 0.457 226 F N 1.046 120.728 119.950 -0.448 0.000 2.163 226 F HA -0.033 4.490 4.527 -0.007 0.000 0.297 226 F C 1.909 177.414 175.800 -0.493 0.000 1.094 226 F CA 0.950 58.494 58.000 -0.759 0.000 1.290 226 F CB -0.480 37.709 39.000 -1.351 0.000 1.017 226 F HN -0.116 nan 8.300 nan 0.000 0.483 227 R N 0.261 120.733 120.500 -0.047 0.000 2.341 227 R HA -0.103 4.225 4.340 -0.020 0.000 0.213 227 R C 1.522 177.876 176.300 0.089 0.000 1.082 227 R CA 0.688 56.880 56.100 0.153 0.000 1.017 227 R CB -0.256 30.123 30.300 0.133 0.000 0.860 227 R HN 0.267 nan 8.270 nan 0.000 0.473 228 K N -0.036 120.370 120.400 0.010 0.000 2.404 228 K HA 0.067 4.375 4.320 -0.020 0.000 0.194 228 K C -0.112 176.473 176.600 -0.026 0.000 1.023 228 K CA -0.094 56.186 56.287 -0.011 0.000 1.094 228 K CB 0.306 32.784 32.500 -0.038 0.000 0.841 228 K HN -0.054 nan 8.250 nan 0.000 0.523 229 L N 1.334 122.549 121.223 -0.014 0.000 2.472 229 L HA 0.061 4.389 4.340 -0.020 0.000 0.260 229 L C 0.001 176.841 176.870 -0.049 0.000 1.209 229 L CA 0.531 55.355 54.840 -0.027 0.000 0.817 229 L CB 0.347 42.430 42.059 0.040 0.000 1.106 229 L HN 0.073 nan 8.230 nan 0.000 0.479 230 N N 0.268 118.934 118.700 -0.056 0.000 2.269 230 N HA 0.294 5.022 4.740 -0.020 0.000 0.304 230 N C -0.017 175.482 175.510 -0.018 0.000 1.072 230 N CA -0.630 52.391 53.050 -0.048 0.000 0.802 230 N CB 1.523 40.013 38.487 0.005 0.000 1.348 230 N HN 0.328 nan 8.380 nan 0.000 0.484 231 F N 0.650 120.635 119.950 0.058 0.000 2.149 231 F HA -0.039 4.455 4.527 -0.054 0.000 0.294 231 F C 1.744 177.551 175.800 0.012 0.000 1.095 231 F CA 0.337 58.362 58.000 0.041 0.000 1.276 231 F CB -0.283 38.749 39.000 0.053 0.000 1.023 231 F HN 0.506 nan 8.300 nan 0.000 0.480 232 N N 0.943 119.767 118.700 0.207 0.000 2.371 232 N HA 0.119 4.847 4.740 -0.020 0.000 0.243 232 N C 0.349 175.894 175.510 0.060 0.000 1.287 232 N CA 0.418 53.533 53.050 0.108 0.000 0.911 232 N CB 0.622 39.162 38.487 0.089 0.000 1.142 232 N HN 0.133 nan 8.380 nan 0.000 0.451 233 G N -0.700 108.121 108.800 0.036 0.000 2.451 233 G HA2 0.129 4.077 3.960 -0.020 0.000 0.303 233 G HA3 0.129 4.077 3.960 -0.020 0.000 0.303 233 G C -0.482 174.425 174.900 0.012 0.000 1.166 233 G CA -0.622 44.487 45.100 0.015 0.000 0.884 233 G HN 0.748 nan 8.290 nan 0.000 0.514 234 E N -0.113 120.088 120.200 0.002 0.000 2.498 234 E HA 0.309 4.647 4.350 -0.020 0.000 0.252 234 E C 1.251 177.852 176.600 0.001 0.000 1.025 234 E CA 1.101 57.500 56.400 -0.001 0.000 0.938 234 E CB -0.181 29.514 29.700 -0.008 0.000 0.947 234 E HN 1.017 nan 8.360 nan 0.000 0.478 235 G N 3.755 112.557 108.800 0.004 0.000 2.168 235 G HA2 -0.213 3.735 3.960 -0.020 0.000 0.197 235 G HA3 -0.213 3.735 3.960 -0.020 0.000 0.197 235 G C -0.253 174.652 174.900 0.007 0.000 0.997 235 G CA 0.091 45.194 45.100 0.004 0.000 0.658 235 G HN 0.571 nan 8.290 nan 0.000 0.513 236 E N 0.411 120.618 120.200 0.013 0.000 2.299 236 E HA 0.538 4.876 4.350 -0.020 0.000 0.265 236 E C -2.684 173.931 176.600 0.025 0.000 0.911 236 E CA -2.314 54.096 56.400 0.017 0.000 0.789 236 E CB 1.577 31.289 29.700 0.021 0.000 1.246 236 E HN 0.057 nan 8.360 nan 0.000 0.427 237 P HA -0.095 nan 4.420 nan 0.000 0.266 237 P C -0.812 176.517 177.300 0.047 0.000 1.193 237 P CA 0.321 63.441 63.100 0.034 0.000 0.770 237 P CB 0.419 32.139 31.700 0.033 0.000 0.836 238 E N 1.884 122.112 120.200 0.047 0.000 2.152 238 E HA 0.066 4.404 4.350 -0.020 0.000 0.285 238 E C -0.401 176.247 176.600 0.081 0.000 1.043 238 E CA -0.261 56.173 56.400 0.056 0.000 0.839 238 E CB 0.295 30.019 29.700 0.041 0.000 1.069 238 E HN 0.341 nan 8.360 nan 0.000 0.399 239 E N 6.239 126.509 120.200 0.117 0.000 2.207 239 E HA 0.184 4.522 4.350 -0.020 0.000 0.250 239 E C -0.848 175.854 176.600 0.171 0.000 0.890 239 E CA -0.589 55.923 56.400 0.186 0.000 0.749 239 E CB 0.674 30.532 29.700 0.264 0.000 1.193 239 E HN 0.536 nan 8.360 nan 0.000 0.423 240 L N 3.995 125.279 121.223 0.102 0.000 2.456 240 L HA 0.166 4.494 4.340 -0.020 0.000 0.272 240 L C 0.890 177.617 176.870 -0.238 0.000 1.189 240 L CA 0.222 55.059 54.840 -0.005 0.000 0.846 240 L CB 0.491 42.580 42.059 0.050 0.000 1.111 240 L HN 0.594 nan 8.230 nan 0.000 0.475 241 M N 5.732 125.069 119.600 -0.440 0.000 2.383 241 M HA 0.349 4.817 4.480 -0.020 0.000 0.337 241 M C -0.808 175.381 176.300 -0.186 0.000 1.422 241 M CA -0.307 54.436 55.300 -0.927 0.000 1.333 241 M CB -0.020 32.214 32.600 -0.609 0.000 1.488 241 M HN 0.492 nan 8.290 nan 0.000 0.454 242 V N 1.245 121.042 119.914 -0.195 0.000 3.147 242 V HA 0.556 4.664 4.120 -0.020 0.000 0.306 242 V C -0.605 175.497 176.094 0.013 0.000 1.209 242 V CA -0.922 61.399 62.300 0.036 0.000 1.023 242 V CB 2.007 33.967 31.823 0.228 0.000 1.059 242 V HN 0.760 nan 8.190 nan 0.000 0.435 243 D N 2.317 122.755 120.400 0.064 0.000 2.697 243 D HA -0.151 4.477 4.640 -0.020 0.000 0.238 243 D C 0.111 176.191 176.300 -0.366 0.000 1.152 243 D CA 1.387 55.425 54.000 0.064 0.000 0.666 243 D CB -1.023 39.811 40.800 0.057 0.000 1.037 243 D HN 1.063 nan 8.370 nan 0.000 0.423 244 N N 0.307 118.740 118.700 -0.446 0.000 2.714 244 N HA 0.101 4.830 4.740 -0.020 0.000 0.298 244 N C -0.134 175.082 175.510 -0.490 0.000 1.298 244 N CA -0.662 51.731 53.050 -1.094 0.000 1.007 244 N CB -0.347 37.681 38.487 -0.765 0.000 1.318 244 N HN 0.453 nan 8.380 nan 0.000 0.516 245 W N -0.414 120.747 121.300 -0.232 0.000 2.736 245 W HA 0.549 5.197 4.660 -0.020 0.000 0.335 245 W C -0.611 176.049 176.519 0.236 0.000 1.059 245 W CA -1.044 56.357 57.345 0.093 0.000 1.226 245 W CB 0.889 30.395 29.460 0.078 0.000 1.416 245 W HN -0.126 nan 8.180 nan 0.000 0.505 246 R N 4.347 125.105 120.500 0.429 0.000 2.312 246 R HA 0.379 4.707 4.340 -0.020 0.000 0.311 246 R C -2.155 174.301 176.300 0.260 0.000 1.004 246 R CA -1.593 54.635 56.100 0.214 0.000 0.902 246 R CB 1.416 31.836 30.300 0.200 0.000 1.073 246 R HN 0.180 nan 8.270 nan 0.000 0.457 247 P HA 0.044 nan 4.420 nan 0.000 0.271 247 P C -0.829 176.507 177.300 0.059 0.000 1.218 247 P CA -0.209 63.008 63.100 0.194 0.000 0.780 247 P CB 0.877 32.634 31.700 0.094 0.000 0.901 248 A N 3.605 126.450 122.820 0.041 0.000 2.587 248 A HA 0.035 4.343 4.320 -0.020 0.000 0.235 248 A C 0.576 178.132 177.584 -0.046 0.000 1.044 248 A CA 0.339 52.353 52.037 -0.038 0.000 0.754 248 A CB -0.419 18.549 19.000 -0.054 0.000 0.968 248 A HN 0.482 nan 8.150 nan 0.000 0.509 249 Q N 1.200 120.960 119.800 -0.067 0.000 2.241 249 Q HA 0.509 4.837 4.340 -0.020 0.000 0.262 249 Q C -2.544 173.421 176.000 -0.058 0.000 1.014 249 Q CA -2.130 53.643 55.803 -0.051 0.000 0.885 249 Q CB 0.315 29.036 28.738 -0.028 0.000 1.311 249 Q HN 0.511 nan 8.270 nan 0.000 0.461 250 P HA 0.036 nan 4.420 nan 0.000 0.271 250 P C 0.491 177.767 177.300 -0.039 0.000 1.220 250 P CA -0.239 62.835 63.100 -0.042 0.000 0.768 250 P CB 0.534 32.215 31.700 -0.031 0.000 0.848 251 L N 3.718 124.907 121.223 -0.056 0.000 2.056 251 L HA -0.066 4.262 4.340 -0.020 0.000 0.207 251 L C 0.587 177.448 176.870 -0.014 0.000 1.078 251 L CA 1.451 56.256 54.840 -0.059 0.000 0.749 251 L CB -0.995 41.009 42.059 -0.092 0.000 0.901 251 L HN 0.433 nan 8.230 nan 0.000 0.433 252 K N 1.245 121.637 120.400 -0.013 0.000 3.653 252 K HA -0.318 3.990 4.320 -0.020 0.000 0.275 252 K C 0.718 177.325 176.600 0.012 0.000 0.962 252 K CA 0.644 56.932 56.287 0.002 0.000 0.773 252 K CB -1.919 30.588 32.500 0.012 0.000 1.463 252 K HN 0.871 nan 8.250 nan 0.000 0.450 253 N N -2.266 116.438 118.700 0.007 0.000 2.430 253 N HA -0.292 4.437 4.740 -0.020 0.000 0.206 253 N C -0.155 175.370 175.510 0.025 0.000 1.257 253 N CA 1.228 54.287 53.050 0.015 0.000 2.683 253 N CB -0.901 37.598 38.487 0.021 0.000 0.842 253 N HN 0.422 nan 8.380 nan 0.000 0.455 254 R N 2.001 122.524 120.500 0.039 0.000 2.767 254 R HA -0.010 4.318 4.340 -0.020 0.000 0.264 254 R C 0.165 176.493 176.300 0.045 0.000 0.987 254 R CA 1.044 57.184 56.100 0.066 0.000 1.114 254 R CB 0.117 30.482 30.300 0.108 0.000 0.976 254 R HN 0.459 nan 8.270 nan 0.000 0.437 255 Q N 1.693 121.534 119.800 0.069 0.000 2.353 255 Q HA 0.385 4.714 4.340 -0.020 0.000 0.268 255 Q C -1.178 174.877 176.000 0.092 0.000 1.045 255 Q CA -0.673 55.162 55.803 0.054 0.000 0.811 255 Q CB 1.487 30.255 28.738 0.049 0.000 1.305 255 Q HN 0.480 nan 8.270 nan 0.000 0.447 256 I N 3.477 124.082 120.570 0.059 0.000 2.321 256 I HA 0.344 4.502 4.170 -0.020 0.000 0.291 256 I C -0.340 175.850 176.117 0.122 0.000 0.998 256 I CA -0.448 60.916 61.300 0.108 0.000 1.227 256 I CB 1.344 39.342 38.000 -0.004 0.000 1.368 256 I HN 0.372 nan 8.210 nan 0.000 0.466 257 K N 4.614 125.116 120.400 0.171 0.000 2.118 257 K HA 0.822 5.130 4.320 -0.020 0.000 0.254 257 K C -0.650 176.025 176.600 0.126 0.000 0.961 257 K CA -0.684 55.665 56.287 0.103 0.000 0.876 257 K CB 2.090 34.625 32.500 0.059 0.000 1.077 257 K HN 0.661 nan 8.250 nan 0.000 0.440 258 A N 0.595 123.393 122.820 -0.036 0.000 2.342 258 A HA 0.306 4.614 4.320 -0.020 0.000 0.323 258 A C 0.388 177.750 177.584 -0.370 0.000 1.125 258 A CA -0.670 51.209 52.037 -0.263 0.000 0.785 258 A CB 1.025 19.723 19.000 -0.504 0.000 1.221 258 A HN 0.751 nan 8.150 nan 0.000 0.463 259 S N 0.671 116.091 115.700 -0.467 0.000 2.605 259 S HA 0.403 4.861 4.470 -0.020 0.000 0.217 259 S C 0.128 174.788 174.600 0.100 0.000 0.958 259 S CA 0.163 58.115 58.200 -0.414 0.000 0.919 259 S CB -0.887 61.710 63.200 -1.005 0.000 0.780 259 S HN 1.148 nan 8.310 nan 0.000 0.507 260 F N 0.000 119.987 119.950 0.062 0.000 2.286 260 F HA 0.000 4.515 4.527 -0.020 0.000 0.279 260 F CA 0.000 58.049 58.000 0.082 0.000 1.383 260 F CB 0.000 38.934 39.000 -0.111 0.000 1.145 260 F HN 0.000 nan 8.300 nan 0.000 0.574