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 1ydb_1_A DATA FIRST_RESID 5 DATA SEQUENCE WGYGKHNGPE HWHKDFPIAK GERQSPVDID THTAKYDPSL KPLSVSYDQA DATA SEQUENCE TSLRILNNGH AFNVEFDDSQ DKAVLKGGPL DGTYRLIQFH FHWGSLDGQG DATA SEQUENCE SEHTVDKKKY AAELHLVHWN TXKYGDFGKA VQQPDGLAVL GIFLKVGSAK DATA SEQUENCE PGLQKVVDVL DSIKTKGKSA DFTNFDPRGL LPESLDYWTY PGSFTTPPLL 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 0.000 176.421 176.519 -0.163 0.000 1.175 5 W CA 0.000 57.275 57.345 -0.116 0.000 1.226 5 W CB 0.000 29.224 29.460 -0.393 0.000 1.126 6 G N 0.055 108.873 108.800 0.029 0.000 2.510 6 G HA2 0.470 4.424 3.960 -0.011 0.000 0.277 6 G HA3 0.470 4.424 3.960 -0.011 0.000 0.277 6 G C -2.077 172.705 174.900 -0.197 0.000 1.223 6 G CA -0.405 44.491 45.100 -0.341 0.000 0.887 6 G HN 0.495 nan 8.290 nan 0.000 0.485 7 Y N 0.747 121.010 120.300 -0.062 0.000 2.641 7 Y HA 0.459 4.995 4.550 -0.023 0.000 0.248 7 Y C 1.577 177.428 175.900 -0.081 0.000 1.170 7 Y CA -0.074 58.017 58.100 -0.015 0.000 1.201 7 Y CB 1.061 39.506 38.460 -0.025 0.000 1.232 7 Y HN 0.677 nan 8.280 nan 0.000 0.537 8 G N 0.114 108.921 108.800 0.013 0.000 2.543 8 G HA2 0.087 4.041 3.960 -0.011 0.000 0.290 8 G HA3 0.087 4.041 3.960 -0.011 0.000 0.290 8 G C 0.954 175.849 174.900 -0.008 0.000 1.310 8 G CA -0.411 44.694 45.100 0.008 0.000 1.025 8 G HN 0.132 nan 8.290 nan 0.000 0.502 9 K N -1.049 119.321 120.400 -0.050 0.000 2.113 9 K HA -0.172 4.141 4.320 -0.011 0.000 0.208 9 K C 1.877 178.368 176.600 -0.182 0.000 1.047 9 K CA 1.703 57.900 56.287 -0.150 0.000 0.928 9 K CB -0.165 32.166 32.500 -0.282 0.000 0.716 9 K HN 0.666 nan 8.250 nan 0.000 0.446 10 H N -0.973 118.087 119.070 -0.018 0.000 2.563 10 H HA 0.049 4.597 4.556 -0.013 0.000 0.264 10 H C 0.433 175.466 175.328 -0.491 0.000 0.957 10 H CA 0.798 56.722 56.048 -0.207 0.000 1.173 10 H CB 0.371 30.051 29.762 -0.136 0.000 1.420 10 H HN 0.401 nan 8.280 nan 0.000 0.551 11 N N -0.622 118.005 118.700 -0.121 0.000 2.217 11 N HA 0.103 4.836 4.740 -0.011 0.000 0.239 11 N C 0.473 176.100 175.510 0.195 0.000 1.330 11 N CA 0.152 53.183 53.050 -0.031 0.000 0.838 11 N CB -0.028 38.454 38.487 -0.007 0.000 1.287 11 N HN 0.143 nan 8.380 nan 0.000 0.498 12 G N 1.083 109.972 108.800 0.149 0.000 2.525 12 G HA2 0.370 4.323 3.960 -0.011 0.000 0.287 12 G HA3 0.370 4.323 3.960 -0.011 0.000 0.287 12 G C -1.599 173.019 174.900 -0.471 0.000 1.350 12 G CA -1.333 43.757 45.100 -0.018 0.000 1.039 12 G HN -0.103 nan 8.290 nan 0.000 0.513 13 P HA -0.117 nan 4.420 nan 0.000 0.218 13 P C 1.679 178.508 177.300 -0.784 0.000 1.146 13 P CA 1.425 63.525 63.100 -1.666 0.000 0.813 13 P CB 0.198 31.226 31.700 -1.121 0.000 0.778 14 E N -1.639 118.317 120.200 -0.406 0.000 2.427 14 E HA -0.174 4.170 4.350 -0.011 0.000 0.196 14 E C 1.172 177.703 176.600 -0.116 0.000 1.028 14 E CA 1.155 57.416 56.400 -0.232 0.000 0.864 14 E CB -0.989 28.558 29.700 -0.256 0.000 0.813 14 E HN 0.470 nan 8.360 nan 0.000 0.514 15 H N -1.401 117.649 119.070 -0.034 0.000 2.648 15 H HA 0.069 4.619 4.556 -0.010 0.000 0.265 15 H C 0.847 176.255 175.328 0.133 0.000 0.961 15 H CA -0.007 56.069 56.048 0.048 0.000 1.185 15 H CB 0.088 29.893 29.762 0.071 0.000 1.449 15 H HN 0.191 nan 8.280 nan 0.000 0.523 16 W N 1.830 123.218 121.300 0.147 0.000 2.392 16 W HA -0.122 4.532 4.660 -0.010 0.000 0.279 16 W C 2.329 178.927 176.519 0.132 0.000 1.225 16 W CA 1.264 58.701 57.345 0.152 0.000 1.233 16 W CB -1.071 28.448 29.460 0.100 0.000 1.122 16 W HN 0.568 nan 8.180 nan 0.000 0.561 17 H N -0.936 118.310 119.070 0.293 0.000 2.489 17 H HA -0.003 4.547 4.556 -0.010 0.000 0.293 17 H C 1.752 177.144 175.328 0.107 0.000 1.066 17 H CA 1.758 57.914 56.048 0.180 0.000 1.305 17 H CB -0.580 29.241 29.762 0.099 0.000 1.386 17 H HN 0.016 nan 8.280 nan 0.000 0.551 18 K N -0.027 120.096 120.400 -0.462 0.000 2.155 18 K HA -0.073 4.241 4.320 -0.011 0.000 0.203 18 K C 1.045 177.519 176.600 -0.210 0.000 1.052 18 K CA 1.268 57.359 56.287 -0.326 0.000 0.948 18 K CB 0.258 32.569 32.500 -0.314 0.000 0.728 18 K HN 0.416 nan 8.250 nan 0.000 0.448 19 D N -0.748 119.491 120.400 -0.267 0.000 2.355 19 D HA 0.044 4.677 4.640 -0.011 0.000 0.206 19 D C -0.402 175.342 176.300 -0.928 0.000 1.010 19 D CA 0.632 54.272 54.000 -0.601 0.000 0.875 19 D CB 0.525 40.848 40.800 -0.794 0.000 0.966 19 D HN 0.020 nan 8.370 nan 0.000 0.512 20 F N 1.085 121.034 119.950 -0.002 0.000 2.691 20 F HA 0.280 4.799 4.527 -0.012 0.000 0.371 20 F C -1.716 174.117 175.800 0.055 0.000 1.159 20 F CA -1.951 56.048 58.000 -0.001 0.000 1.174 20 F CB 1.823 40.788 39.000 -0.057 0.000 1.419 20 F HN -0.242 nan 8.300 nan 0.000 0.514 21 P HA -0.180 nan 4.420 nan 0.000 0.223 21 P C 1.825 179.209 177.300 0.139 0.000 1.144 21 P CA 0.973 64.153 63.100 0.133 0.000 0.783 21 P CB 0.562 32.309 31.700 0.077 0.000 0.771 22 I N 0.430 121.088 120.570 0.146 0.000 2.850 22 I HA -0.126 4.037 4.170 -0.011 0.000 0.266 22 I C 2.124 178.322 176.117 0.135 0.000 1.257 22 I CA 0.369 61.741 61.300 0.119 0.000 1.465 22 I CB -0.958 37.105 38.000 0.106 0.000 1.091 22 I HN -0.140 nan 8.210 nan 0.000 0.467 23 A N -0.012 122.921 122.820 0.189 0.000 1.986 23 A HA -0.226 4.088 4.320 -0.011 0.000 0.220 23 A C 2.044 179.705 177.584 0.130 0.000 1.171 23 A CA 1.603 53.759 52.037 0.198 0.000 0.640 23 A CB -0.528 18.645 19.000 0.288 0.000 0.811 23 A HN 0.511 nan 8.150 nan 0.000 0.451 24 K N -0.024 120.438 120.400 0.104 0.000 2.570 24 K HA 0.249 4.563 4.320 -0.011 0.000 0.210 24 K C 0.836 177.464 176.600 0.047 0.000 1.048 24 K CA 0.074 56.391 56.287 0.050 0.000 1.167 24 K CB 0.430 32.942 32.500 0.020 0.000 0.892 24 K HN 0.404 nan 8.250 nan 0.000 0.480 25 G N 0.756 109.592 108.800 0.061 0.000 2.535 25 G HA2 0.006 3.960 3.960 -0.011 0.000 0.282 25 G HA3 0.006 3.960 3.960 -0.011 0.000 0.282 25 G C 0.535 175.462 174.900 0.046 0.000 1.350 25 G CA -0.344 44.787 45.100 0.051 0.000 1.039 25 G HN 0.073 nan 8.290 nan 0.000 0.509 26 E N -0.552 119.675 120.200 0.045 0.000 2.385 26 E HA -0.010 4.333 4.350 -0.011 0.000 0.194 26 E C 1.245 177.884 176.600 0.064 0.000 1.013 26 E CA 0.357 56.784 56.400 0.045 0.000 0.866 26 E CB 0.284 30.006 29.700 0.037 0.000 0.832 26 E HN 0.634 nan 8.360 nan 0.000 0.500 27 R N 0.854 121.402 120.500 0.080 0.000 2.782 27 R HA 0.298 4.631 4.340 -0.011 0.000 0.293 27 R C -0.060 176.328 176.300 0.146 0.000 1.333 27 R CA -0.404 55.769 56.100 0.121 0.000 1.479 27 R CB 0.432 30.802 30.300 0.116 0.000 1.306 27 R HN -0.219 nan 8.270 nan 0.000 0.654 28 Q N 0.878 120.754 119.800 0.127 0.000 2.306 28 Q HA 0.383 4.716 4.340 -0.011 0.000 0.241 28 Q C -0.395 175.697 176.000 0.153 0.000 0.948 28 Q CA -0.110 55.773 55.803 0.133 0.000 0.886 28 Q CB 2.094 30.891 28.738 0.098 0.000 1.227 28 Q HN 0.350 nan 8.270 nan 0.000 0.457 29 S N 1.852 117.643 115.700 0.152 0.000 2.638 29 S HA 0.653 5.117 4.470 -0.011 0.000 0.302 29 S C -2.356 172.228 174.600 -0.028 0.000 1.096 29 S CA -1.132 57.102 58.200 0.057 0.000 0.953 29 S CB 2.058 65.297 63.200 0.066 0.000 1.107 29 S HN 0.459 nan 8.310 nan 0.000 0.503 30 P HA 0.465 nan 4.420 nan 0.000 0.279 30 P C -1.000 176.082 177.300 -0.364 0.000 1.282 30 P CA -0.399 62.337 63.100 -0.608 0.000 0.788 30 P CB 0.630 31.823 31.700 -0.845 0.000 1.139 31 V N -4.037 115.627 119.914 -0.418 0.000 3.130 31 V HA 0.529 4.643 4.120 -0.011 0.000 0.310 31 V C -0.715 175.266 176.094 -0.188 0.000 1.158 31 V CA -1.133 60.999 62.300 -0.279 0.000 1.029 31 V CB 1.467 33.032 31.823 -0.431 0.000 1.057 31 V HN 0.422 nan 8.190 nan 0.000 0.436 32 D N 1.247 121.552 120.400 -0.158 0.000 2.348 32 D HA 0.372 5.005 4.640 -0.011 0.000 0.253 32 D C -0.229 175.959 176.300 -0.188 0.000 1.161 32 D CA -0.031 53.892 54.000 -0.128 0.000 0.876 32 D CB 0.719 41.454 40.800 -0.107 0.000 1.160 32 D HN 0.631 nan 8.370 nan 0.000 0.459 33 I N 3.891 124.328 120.570 -0.220 0.000 2.308 33 I HA 0.090 4.253 4.170 -0.011 0.000 0.293 33 I C 0.392 176.310 176.117 -0.331 0.000 1.078 33 I CA -0.336 60.737 61.300 -0.378 0.000 1.292 33 I CB 0.720 38.328 38.000 -0.652 0.000 1.423 33 I HN 0.378 nan 8.210 nan 0.000 0.493 34 D N 5.843 126.100 120.400 -0.239 0.000 2.365 34 D HA 0.022 4.656 4.640 -0.011 0.000 0.237 34 D C 1.358 177.561 176.300 -0.163 0.000 1.190 34 D CA -0.144 53.768 54.000 -0.148 0.000 0.867 34 D CB 1.370 42.126 40.800 -0.073 0.000 1.050 34 D HN 0.659 nan 8.370 nan 0.000 0.491 35 T N 1.354 115.800 114.554 -0.181 0.000 2.977 35 T HA -0.154 4.189 4.350 -0.011 0.000 0.271 35 T C 1.371 175.937 174.700 -0.222 0.000 1.105 35 T CA 0.950 62.952 62.100 -0.164 0.000 1.116 35 T CB -0.123 68.668 68.868 -0.129 0.000 0.878 35 T HN 0.486 nan 8.240 nan 0.000 0.509 36 H N 0.165 119.250 119.070 0.025 0.000 2.563 36 H HA 0.238 4.787 4.556 -0.011 0.000 0.264 36 H C 1.547 176.884 175.328 0.015 0.000 0.957 36 H CA 0.982 57.046 56.048 0.027 0.000 1.173 36 H CB 0.382 30.153 29.762 0.016 0.000 1.420 36 H HN 0.421 nan 8.280 nan 0.000 0.551 37 T N -0.034 114.564 114.554 0.073 0.000 3.001 37 T HA 0.268 4.612 4.350 -0.011 0.000 0.251 37 T C 1.010 175.723 174.700 0.022 0.000 1.040 37 T CA 0.062 62.187 62.100 0.042 0.000 0.985 37 T CB 0.273 69.153 68.868 0.019 0.000 1.011 37 T HN 0.280 nan 8.240 nan 0.000 0.509 38 A N 1.951 124.777 122.820 0.010 0.000 2.462 38 A HA 0.476 4.789 4.320 -0.011 0.000 0.243 38 A C 0.256 177.870 177.584 0.050 0.000 1.076 38 A CA -0.145 51.912 52.037 0.032 0.000 0.773 38 A CB 0.157 19.200 19.000 0.071 0.000 1.010 38 A HN 0.172 nan 8.150 nan 0.000 0.493 39 K N 2.072 122.501 120.400 0.048 0.000 2.262 39 K HA 0.283 4.597 4.320 -0.011 0.000 0.282 39 K C -0.865 175.753 176.600 0.031 0.000 1.066 39 K CA -0.379 55.932 56.287 0.039 0.000 0.901 39 K CB 0.105 32.617 32.500 0.020 0.000 1.089 39 K HN 0.537 nan 8.250 nan 0.000 0.476 40 Y N 3.581 123.828 120.300 -0.088 0.000 2.650 40 Y HA 0.155 4.698 4.550 -0.011 0.000 0.331 40 Y C -0.610 175.238 175.900 -0.087 0.000 1.165 40 Y CA -0.052 57.965 58.100 -0.138 0.000 1.473 40 Y CB 0.361 38.745 38.460 -0.126 0.000 1.224 40 Y HN 0.661 nan 8.280 nan 0.000 0.533 41 D N 9.112 129.133 120.400 -0.632 0.000 2.440 41 D HA 0.286 4.919 4.640 -0.011 0.000 0.239 41 D C -2.111 173.732 176.300 -0.763 0.000 1.084 41 D CA -2.483 51.194 54.000 -0.538 0.000 0.843 41 D CB 1.788 42.444 40.800 -0.241 0.000 1.097 41 D HN 0.383 nan 8.370 nan 0.000 0.531 42 P HA -0.039 nan 4.420 nan 0.000 0.241 42 P C 0.624 177.798 177.300 -0.210 0.000 1.191 42 P CA 0.340 63.145 63.100 -0.492 0.000 0.771 42 P CB 0.235 31.766 31.700 -0.282 0.000 0.929 43 S N -1.562 114.034 115.700 -0.173 0.000 2.575 43 S HA 0.119 4.582 4.470 -0.011 0.000 0.215 43 S C 0.718 175.285 174.600 -0.055 0.000 0.966 43 S CA -0.433 57.716 58.200 -0.086 0.000 0.911 43 S CB -0.726 62.434 63.200 -0.066 0.000 0.780 43 S HN -0.048 nan 8.310 nan 0.000 0.514 44 L N 2.657 123.835 121.223 -0.075 0.000 2.367 44 L HA 0.496 4.830 4.340 -0.011 0.000 0.275 44 L C 0.110 177.005 176.870 0.041 0.000 1.129 44 L CA 0.148 54.989 54.840 0.002 0.000 0.839 44 L CB 0.523 42.562 42.059 -0.034 0.000 1.133 44 L HN 0.009 nan 8.230 nan 0.000 0.453 45 K N 5.326 125.771 120.400 0.075 0.000 2.107 45 K HA 0.445 4.758 4.320 -0.011 0.000 0.251 45 K C -2.287 174.388 176.600 0.126 0.000 1.012 45 K CA -1.574 54.754 56.287 0.067 0.000 0.920 45 K CB 0.251 32.769 32.500 0.029 0.000 1.033 45 K HN 0.332 nan 8.250 nan 0.000 0.478 46 P HA 0.025 nan 4.420 nan 0.000 0.268 46 P C -0.517 176.806 177.300 0.037 0.000 1.208 46 P CA -0.014 63.147 63.100 0.101 0.000 0.777 46 P CB 0.421 32.148 31.700 0.044 0.000 0.875 47 L N 1.204 122.426 121.223 -0.002 0.000 2.436 47 L HA 0.271 4.604 4.340 -0.011 0.000 0.265 47 L C 0.824 177.615 176.870 -0.132 0.000 1.168 47 L CA 0.276 55.022 54.840 -0.156 0.000 0.815 47 L CB 0.616 42.525 42.059 -0.250 0.000 1.109 47 L HN 0.356 nan 8.230 nan 0.000 0.462 48 S N 1.623 117.223 115.700 -0.168 0.000 2.707 48 S HA 0.470 4.934 4.470 -0.011 0.000 0.312 48 S C -0.814 173.656 174.600 -0.216 0.000 1.116 48 S CA -0.548 57.561 58.200 -0.151 0.000 1.078 48 S CB 1.003 64.138 63.200 -0.110 0.000 0.997 48 S HN 0.260 nan 8.310 nan 0.000 0.477 49 V N 5.154 124.906 119.914 -0.269 0.000 2.313 49 V HA 0.434 4.548 4.120 -0.011 0.000 0.278 49 V C -0.258 175.620 176.094 -0.360 0.000 1.017 49 V CA -0.482 61.544 62.300 -0.456 0.000 0.823 49 V CB 1.396 32.866 31.823 -0.590 0.000 1.010 49 V HN 0.874 nan 8.190 nan 0.000 0.443 50 S N 5.554 121.121 115.700 -0.221 0.000 2.505 50 S HA 0.449 4.913 4.470 -0.011 0.000 0.280 50 S C -0.254 174.419 174.600 0.120 0.000 1.197 50 S CA -0.393 57.772 58.200 -0.058 0.000 1.138 50 S CB 0.186 63.374 63.200 -0.021 0.000 1.010 50 S HN 0.643 nan 8.310 nan 0.000 0.480 51 Y N 1.719 122.005 120.300 -0.022 0.000 2.584 51 Y HA 0.128 4.673 4.550 -0.009 0.000 0.254 51 Y C 1.731 177.628 175.900 -0.005 0.000 1.177 51 Y CA -1.507 56.581 58.100 -0.020 0.000 1.216 51 Y CB -0.220 38.221 38.460 -0.030 0.000 1.172 51 Y HN 0.594 nan 8.280 nan 0.000 0.529 52 D N -0.511 119.967 120.400 0.130 0.000 2.264 52 D HA -0.193 4.440 4.640 -0.011 0.000 0.208 52 D C 1.141 177.482 176.300 0.068 0.000 0.966 52 D CA 0.925 54.971 54.000 0.076 0.000 0.864 52 D CB 0.179 41.005 40.800 0.043 0.000 0.933 52 D HN 0.241 nan 8.370 nan 0.000 0.499 53 Q N 0.166 120.012 119.800 0.078 0.000 2.247 53 Q HA 0.374 4.707 4.340 -0.011 0.000 0.204 53 Q C -0.038 176.013 176.000 0.085 0.000 0.872 53 Q CA -0.185 55.658 55.803 0.067 0.000 0.951 53 Q CB 0.655 29.427 28.738 0.058 0.000 1.099 53 Q HN 0.364 nan 8.270 nan 0.000 0.501 54 A N -0.060 122.822 122.820 0.103 0.000 2.498 54 A HA 0.333 4.646 4.320 -0.011 0.000 0.239 54 A C -0.138 177.573 177.584 0.211 0.000 1.068 54 A CA 0.359 52.492 52.037 0.160 0.000 0.766 54 A CB 0.356 19.441 19.000 0.141 0.000 1.003 54 A HN 0.184 nan 8.150 nan 0.000 0.497 55 T N 2.338 117.065 114.554 0.288 0.000 2.963 55 T HA 0.437 4.780 4.350 -0.011 0.000 0.328 55 T C -0.017 174.712 174.700 0.049 0.000 1.048 55 T CA -0.203 61.987 62.100 0.150 0.000 1.033 55 T CB 0.500 69.428 68.868 0.100 0.000 1.010 55 T HN 0.874 nan 8.240 nan 0.000 0.469 56 S N 3.204 118.789 115.700 -0.191 0.000 2.584 56 S HA 0.561 5.024 4.470 -0.011 0.000 0.273 56 S C 0.935 175.384 174.600 -0.253 0.000 1.311 56 S CA -0.894 56.951 58.200 -0.591 0.000 1.034 56 S CB 1.232 64.091 63.200 -0.569 0.000 0.939 56 S HN 0.556 nan 8.310 nan 0.000 0.513 57 L N 0.576 121.659 121.223 -0.234 0.000 2.519 57 L HA 0.382 4.715 4.340 -0.011 0.000 0.194 57 L C 0.786 177.628 176.870 -0.047 0.000 1.072 57 L CA 0.045 54.823 54.840 -0.103 0.000 0.845 57 L CB 0.021 42.035 42.059 -0.075 0.000 1.138 57 L HN 0.855 nan 8.230 nan 0.000 0.487 58 R N -0.703 119.766 120.500 -0.051 0.000 2.712 58 R HA 0.577 4.911 4.340 -0.011 0.000 0.272 58 R C -1.513 174.734 176.300 -0.089 0.000 1.032 58 R CA -0.626 55.469 56.100 -0.008 0.000 0.874 58 R CB 1.551 31.828 30.300 -0.037 0.000 1.256 58 R HN -0.034 nan 8.270 nan 0.000 0.468 59 I N 1.494 121.980 120.570 -0.140 0.000 2.569 59 I HA 0.649 4.813 4.170 -0.011 0.000 0.296 59 I C -1.692 174.328 176.117 -0.162 0.000 1.028 59 I CA -1.502 59.636 61.300 -0.270 0.000 1.082 59 I CB 1.971 39.614 38.000 -0.596 0.000 1.264 59 I HN 0.718 nan 8.210 nan 0.000 0.429 60 L N 7.691 128.845 121.223 -0.114 0.000 2.464 60 L HA 0.529 4.862 4.340 -0.011 0.000 0.266 60 L C -1.472 175.376 176.870 -0.038 0.000 0.965 60 L CA -0.319 54.473 54.840 -0.080 0.000 0.833 60 L CB 1.782 43.789 42.059 -0.085 0.000 1.296 60 L HN 0.610 nan 8.230 nan 0.000 0.405 61 N N 2.641 121.319 118.700 -0.036 0.000 2.414 61 N HA 0.210 4.943 4.740 -0.011 0.000 0.256 61 N C -0.320 175.156 175.510 -0.058 0.000 1.029 61 N CA -0.190 52.855 53.050 -0.007 0.000 0.948 61 N CB 0.908 39.391 38.487 -0.006 0.000 1.102 61 N HN 0.793 nan 8.380 nan 0.000 0.496 62 N N 2.840 121.463 118.700 -0.128 0.000 2.238 62 N HA 0.196 4.930 4.740 -0.011 0.000 0.222 62 N C 0.970 176.355 175.510 -0.209 0.000 1.133 62 N CA 0.160 53.092 53.050 -0.197 0.000 0.854 62 N CB 0.220 38.526 38.487 -0.301 0.000 1.041 62 N HN 0.668 nan 8.380 nan 0.000 0.510 63 G N 0.600 109.350 108.800 -0.085 0.000 2.217 63 G HA2 -0.324 3.629 3.960 -0.011 0.000 0.246 63 G HA3 -0.324 3.629 3.960 -0.011 0.000 0.246 63 G C 0.584 175.607 174.900 0.205 0.000 0.990 63 G CA 0.564 45.690 45.100 0.043 0.000 0.627 63 G HN 0.738 nan 8.290 nan 0.000 0.522 64 H N -1.570 117.606 119.070 0.176 0.000 3.787 64 H HA 0.694 5.258 4.556 0.012 0.000 0.262 64 H C 0.620 176.091 175.328 0.239 0.000 1.181 64 H CA 0.877 57.119 56.048 0.323 0.000 1.159 64 H CB 0.155 30.042 29.762 0.208 0.000 1.563 64 H HN 1.478 nan 8.280 nan 0.000 0.699 65 A N 1.168 123.978 122.820 -0.017 0.000 2.511 65 A HA 0.500 4.814 4.320 -0.011 0.000 0.293 65 A C -1.980 175.633 177.584 0.049 0.000 1.098 65 A CA -0.748 51.320 52.037 0.051 0.000 0.643 65 A CB 0.728 19.723 19.000 -0.009 0.000 1.302 65 A HN 0.241 nan 8.150 nan 0.000 0.446 66 F N 0.206 120.209 119.950 0.087 0.000 2.495 66 F HA 0.846 5.354 4.527 -0.032 0.000 0.327 66 F C -0.560 175.224 175.800 -0.027 0.000 1.103 66 F CA -1.183 56.788 58.000 -0.049 0.000 0.949 66 F CB 1.355 40.277 39.000 -0.130 0.000 1.142 66 F HN 0.307 nan 8.300 nan 0.000 0.457 67 N N 2.058 120.719 118.700 -0.065 0.000 2.362 67 N HA 0.510 5.243 4.740 -0.011 0.000 0.298 67 N C -1.271 174.111 175.510 -0.213 0.000 1.048 67 N CA -0.696 52.272 53.050 -0.136 0.000 0.858 67 N CB 2.446 40.860 38.487 -0.121 0.000 1.218 67 N HN 0.532 nan 8.380 nan 0.000 0.488 68 V N 1.718 121.368 119.914 -0.440 0.000 2.407 68 V HA 0.262 4.376 4.120 -0.011 0.000 0.278 68 V C 0.305 176.193 176.094 -0.343 0.000 1.037 68 V CA -0.542 61.430 62.300 -0.547 0.000 0.900 68 V CB 0.958 32.155 31.823 -1.042 0.000 0.983 68 V HN 0.539 nan 8.190 nan 0.000 0.459 69 E N 3.723 123.768 120.200 -0.259 0.000 2.204 69 E HA 0.593 4.936 4.350 -0.011 0.000 0.276 69 E C -1.434 175.034 176.600 -0.219 0.000 0.974 69 E CA -0.373 55.958 56.400 -0.116 0.000 0.815 69 E CB 1.889 31.533 29.700 -0.093 0.000 1.119 69 E HN 0.490 nan 8.360 nan 0.000 0.393 70 F N 0.722 120.656 119.950 -0.027 0.000 2.561 70 F HA 0.162 4.682 4.527 -0.011 0.000 0.321 70 F C 0.191 176.008 175.800 0.028 0.000 1.065 70 F CA -1.070 56.934 58.000 0.007 0.000 0.934 70 F CB 1.426 40.423 39.000 -0.005 0.000 1.215 70 F HN 0.317 nan 8.300 nan 0.000 0.471 71 D N 1.731 122.253 120.400 0.202 0.000 2.346 71 D HA 0.065 4.698 4.640 -0.011 0.000 0.260 71 D C -0.031 176.381 176.300 0.186 0.000 1.252 71 D CA -0.064 54.026 54.000 0.150 0.000 0.895 71 D CB 0.384 41.247 40.800 0.105 0.000 1.097 71 D HN 0.500 nan 8.370 nan 0.000 0.489 72 D N 1.253 121.780 120.400 0.211 0.000 2.559 72 D HA -0.037 4.596 4.640 -0.011 0.000 0.234 72 D C 0.612 177.076 176.300 0.273 0.000 1.226 72 D CA -0.239 53.915 54.000 0.256 0.000 0.830 72 D CB -0.374 40.685 40.800 0.431 0.000 1.028 72 D HN 0.207 nan 8.370 nan 0.000 0.492 73 S N -1.313 114.499 115.700 0.187 0.000 2.603 73 S HA 0.072 4.535 4.470 -0.011 0.000 0.220 73 S C 0.705 175.382 174.600 0.128 0.000 0.967 73 S CA -0.047 58.252 58.200 0.165 0.000 0.920 73 S CB 0.055 63.323 63.200 0.113 0.000 0.773 73 S HN 0.283 nan 8.310 nan 0.000 0.529 74 Q N -0.035 119.826 119.800 0.102 0.000 2.462 74 Q HA 0.321 4.654 4.340 -0.011 0.000 0.285 74 Q C -1.884 174.135 176.000 0.032 0.000 1.035 74 Q CA -0.844 54.995 55.803 0.061 0.000 0.799 74 Q CB 1.405 30.175 28.738 0.053 0.000 1.452 74 Q HN 0.011 nan 8.270 nan 0.000 0.404 75 D N 1.769 122.171 120.400 0.003 0.000 2.662 75 D HA 0.032 4.666 4.640 -0.011 0.000 0.228 75 D C 0.238 176.545 176.300 0.011 0.000 1.093 75 D CA 0.596 54.585 54.000 -0.019 0.000 1.075 75 D CB 0.333 41.114 40.800 -0.030 0.000 1.122 75 D HN 0.272 nan 8.370 nan 0.000 0.475 76 K N 0.227 120.644 120.400 0.028 0.000 2.099 76 K HA 0.194 4.507 4.320 -0.011 0.000 0.203 76 K C 0.636 177.273 176.600 0.061 0.000 1.047 76 K CA 0.436 56.752 56.287 0.050 0.000 0.963 76 K CB 0.524 33.066 32.500 0.070 0.000 0.759 76 K HN 0.153 nan 8.250 nan 0.000 0.451 77 A N 1.742 124.591 122.820 0.048 0.000 2.340 77 A HA 0.497 4.810 4.320 -0.011 0.000 0.297 77 A C -0.625 177.054 177.584 0.159 0.000 1.195 77 A CA -0.681 51.418 52.037 0.103 0.000 0.769 77 A CB 0.839 19.742 19.000 -0.162 0.000 1.163 77 A HN 0.034 nan 8.150 nan 0.000 0.472 78 V N 0.642 120.689 119.914 0.222 0.000 2.962 78 V HA 0.787 4.901 4.120 -0.011 0.000 0.313 78 V C -0.695 175.455 176.094 0.094 0.000 1.099 78 V CA -0.971 61.420 62.300 0.152 0.000 0.971 78 V CB 1.851 33.692 31.823 0.031 0.000 1.028 78 V HN 0.797 nan 8.190 nan 0.000 0.430 79 L N 3.573 124.806 121.223 0.016 0.000 2.341 79 L HA 0.759 5.093 4.340 -0.011 0.000 0.278 79 L C -0.333 176.453 176.870 -0.141 0.000 1.005 79 L CA -0.394 54.328 54.840 -0.196 0.000 0.818 79 L CB 1.590 43.332 42.059 -0.529 0.000 1.259 79 L HN 1.106 nan 8.230 nan 0.000 0.418 80 K N 2.939 123.246 120.400 -0.154 0.000 2.428 80 K HA 0.812 5.125 4.320 -0.011 0.000 0.279 80 K C -0.195 176.323 176.600 -0.137 0.000 1.041 80 K CA -0.105 56.119 56.287 -0.105 0.000 0.887 80 K CB 1.667 34.139 32.500 -0.046 0.000 1.535 80 K HN 0.688 nan 8.250 nan 0.000 0.417 81 G N -0.664 108.077 108.800 -0.099 0.000 2.632 81 G HA2 0.180 4.133 3.960 -0.011 0.000 0.224 81 G HA3 0.180 4.133 3.960 -0.011 0.000 0.224 81 G C 0.560 175.384 174.900 -0.127 0.000 1.341 81 G CA 0.663 45.710 45.100 -0.089 0.000 0.880 81 G HN 1.801 nan 8.290 nan 0.000 0.566 82 G N -0.821 107.926 108.800 -0.089 0.000 2.583 82 G HA2 -0.036 3.918 3.960 -0.011 0.000 0.292 82 G HA3 -0.036 3.918 3.960 -0.011 0.000 0.292 82 G C -0.410 174.483 174.900 -0.012 0.000 1.203 82 G CA 1.563 46.605 45.100 -0.096 0.000 0.987 82 G HN 1.628 nan 8.290 nan 0.000 0.554 83 P HA 0.274 nan 4.420 nan 0.000 0.257 83 P C 0.529 177.793 177.300 -0.060 0.000 1.281 83 P CA 0.264 63.358 63.100 -0.010 0.000 0.826 83 P CB 0.009 31.725 31.700 0.025 0.000 1.237 84 L N 0.227 121.382 121.223 -0.113 0.000 2.343 84 L HA 0.461 4.795 4.340 -0.011 0.000 0.275 84 L C 0.241 177.115 176.870 0.008 0.000 1.056 84 L CA -0.591 54.191 54.840 -0.097 0.000 0.804 84 L CB 0.778 42.684 42.059 -0.254 0.000 1.203 84 L HN -0.225 nan 8.230 nan 0.000 0.440 85 D N 1.181 121.635 120.400 0.090 0.000 2.408 85 D HA 0.637 5.270 4.640 -0.011 0.000 0.243 85 D C -0.017 176.355 176.300 0.119 0.000 1.075 85 D CA 0.572 54.616 54.000 0.074 0.000 0.832 85 D CB 1.518 42.345 40.800 0.045 0.000 1.162 85 D HN 0.772 nan 8.370 nan 0.000 0.515 86 G N 1.882 110.718 108.800 0.059 0.000 2.592 86 G HA2 -0.016 3.938 3.960 -0.011 0.000 0.684 86 G HA3 -0.016 3.938 3.960 -0.011 0.000 0.684 86 G C -0.605 174.333 174.900 0.064 0.000 1.291 86 G CA -0.613 44.487 45.100 0.001 0.000 0.891 86 G HN 0.530 nan 8.290 nan 0.000 0.544 87 T N 0.728 115.252 114.554 -0.050 0.000 2.829 87 T HA 0.634 4.977 4.350 -0.011 0.000 0.282 87 T C -1.008 173.641 174.700 -0.086 0.000 0.990 87 T CA 0.089 62.177 62.100 -0.019 0.000 1.028 87 T CB 1.118 69.937 68.868 -0.082 0.000 0.951 87 T HN 0.479 nan 8.240 nan 0.000 0.460 88 Y N 1.571 121.773 120.300 -0.162 0.000 2.350 88 Y HA 0.459 5.002 4.550 -0.012 0.000 0.338 88 Y C 0.753 176.552 175.900 -0.169 0.000 0.961 88 Y CA -1.063 56.933 58.100 -0.172 0.000 1.100 88 Y CB 1.290 39.683 38.460 -0.111 0.000 1.179 88 Y HN 0.361 nan 8.280 nan 0.000 0.454 89 R N 2.535 122.842 120.500 -0.322 0.000 2.349 89 R HA 0.356 4.690 4.340 -0.011 0.000 0.299 89 R C -0.931 175.277 176.300 -0.153 0.000 1.027 89 R CA -1.129 54.777 56.100 -0.323 0.000 0.958 89 R CB 1.124 31.012 30.300 -0.687 0.000 1.047 89 R HN 0.534 nan 8.270 nan 0.000 0.468 90 L N 4.520 125.689 121.223 -0.091 0.000 2.477 90 L HA 0.070 4.403 4.340 -0.011 0.000 0.272 90 L C 0.596 177.404 176.870 -0.103 0.000 1.157 90 L CA 0.839 55.482 54.840 -0.328 0.000 0.889 90 L CB 0.412 42.124 42.059 -0.579 0.000 1.158 90 L HN 0.780 nan 8.230 nan 0.000 0.473 91 I N 2.732 123.321 120.570 0.031 0.000 3.616 91 I HA 0.157 4.321 4.170 -0.011 0.000 0.296 91 I C -0.237 175.979 176.117 0.165 0.000 1.226 91 I CA 0.076 61.488 61.300 0.187 0.000 1.394 91 I CB 0.276 38.468 38.000 0.320 0.000 1.171 91 I HN 0.898 nan 8.210 nan 0.000 0.442 92 Q N 0.442 120.310 119.800 0.113 0.000 2.633 92 Q HA 0.400 4.733 4.340 -0.011 0.000 0.289 92 Q C -1.243 174.876 176.000 0.199 0.000 0.940 92 Q CA -0.798 55.107 55.803 0.171 0.000 0.785 92 Q CB 1.403 30.175 28.738 0.057 0.000 1.467 92 Q HN 0.135 nan 8.270 nan 0.000 0.401 93 F N -1.213 118.837 119.950 0.166 0.000 2.613 93 F HA 0.926 5.449 4.527 -0.006 0.000 0.314 93 F C -1.059 174.756 175.800 0.025 0.000 1.075 93 F CA -0.651 57.372 58.000 0.038 0.000 0.945 93 F CB 1.837 40.819 39.000 -0.031 0.000 1.310 93 F HN 0.890 nan 8.300 nan 0.000 0.467 94 H N -0.541 118.597 119.070 0.113 0.000 2.933 94 H HA 0.667 5.219 4.556 -0.007 0.000 0.310 94 H C -2.276 172.924 175.328 -0.214 0.000 1.351 94 H CA -1.328 54.656 56.048 -0.106 0.000 1.137 94 H CB 1.755 31.456 29.762 -0.102 0.000 1.853 94 H HN 0.668 nan 8.280 nan 0.000 0.539 95 F N -0.307 119.551 119.950 -0.153 0.000 2.620 95 F HA 0.472 4.988 4.527 -0.018 0.000 0.320 95 F C 0.037 175.876 175.800 0.065 0.000 1.069 95 F CA -0.631 57.384 58.000 0.026 0.000 0.953 95 F CB 2.054 41.159 39.000 0.174 0.000 1.322 95 F HN 0.418 nan 8.300 nan 0.000 0.479 96 H N 0.382 119.761 119.070 0.515 0.000 2.589 96 H HA 0.358 4.911 4.556 -0.005 0.000 0.351 96 H C -1.445 174.202 175.328 0.531 0.000 1.074 96 H CA -0.857 55.392 56.048 0.335 0.000 1.203 96 H CB 2.031 31.964 29.762 0.285 0.000 1.558 96 H HN 0.811 nan 8.280 nan 0.000 0.522 97 W N 1.648 123.214 121.300 0.444 0.000 3.038 97 W HA 0.707 5.349 4.660 -0.030 0.000 0.347 97 W C -0.726 176.013 176.519 0.366 0.000 1.219 97 W CA -1.360 56.206 57.345 0.369 0.000 1.142 97 W CB 0.549 30.255 29.460 0.410 0.000 1.484 97 W HN 0.671 nan 8.180 nan 0.000 0.586 98 G N -0.307 108.774 108.800 0.469 0.000 2.597 98 G HA2 0.425 4.379 3.960 -0.011 0.000 0.317 98 G HA3 0.425 4.379 3.960 -0.011 0.000 0.317 98 G C 0.188 175.306 174.900 0.364 0.000 1.230 98 G CA -0.448 44.880 45.100 0.378 0.000 0.996 98 G HN 0.879 nan 8.290 nan 0.000 0.490 99 S N -1.230 114.642 115.700 0.287 0.000 2.527 99 S HA 0.243 4.706 4.470 -0.011 0.000 0.222 99 S C 0.565 175.266 174.600 0.169 0.000 0.985 99 S CA 0.231 58.566 58.200 0.224 0.000 0.921 99 S CB -0.127 63.184 63.200 0.184 0.000 0.772 99 S HN 0.201 nan 8.310 nan 0.000 0.529 100 L N 1.415 122.731 121.223 0.155 0.000 2.376 100 L HA 0.495 4.829 4.340 -0.011 0.000 0.258 100 L C -0.042 176.879 176.870 0.084 0.000 1.013 100 L CA -0.402 54.498 54.840 0.100 0.000 0.822 100 L CB 1.420 43.529 42.059 0.083 0.000 1.388 100 L HN -0.041 nan 8.230 nan 0.000 0.413 101 D N 1.043 121.474 120.400 0.050 0.000 2.348 101 D HA -0.027 4.606 4.640 -0.011 0.000 0.216 101 D C 1.505 177.814 176.300 0.016 0.000 0.970 101 D CA 0.898 54.920 54.000 0.037 0.000 0.889 101 D CB 0.393 41.203 40.800 0.017 0.000 0.912 101 D HN 0.813 nan 8.370 nan 0.000 0.524 102 G N 0.279 109.079 108.800 -0.000 0.000 3.233 102 G HA2 0.078 4.032 3.960 -0.011 0.000 0.227 102 G HA3 0.078 4.032 3.960 -0.011 0.000 0.227 102 G C 0.342 175.195 174.900 -0.078 0.000 1.175 102 G CA -0.207 44.867 45.100 -0.044 0.000 0.781 102 G HN 0.309 nan 8.290 nan 0.000 0.542 103 Q N -2.977 116.780 119.800 -0.072 0.000 2.482 103 Q HA 0.631 4.965 4.340 -0.011 0.000 0.286 103 Q C 0.058 175.932 176.000 -0.209 0.000 1.007 103 Q CA -0.553 55.119 55.803 -0.218 0.000 0.801 103 Q CB 1.635 30.292 28.738 -0.135 0.000 1.455 103 Q HN 0.325 nan 8.270 nan 0.000 0.398 104 G N 0.700 109.172 108.800 -0.545 0.000 3.505 104 G HA2 -0.140 3.813 3.960 -0.011 0.000 0.210 104 G HA3 -0.140 3.813 3.960 -0.011 0.000 0.210 104 G C 0.101 174.885 174.900 -0.193 0.000 1.047 104 G CA 0.104 45.035 45.100 -0.282 0.000 0.884 104 G HN 1.111 nan 8.290 nan 0.000 0.434 105 S N 0.457 116.109 115.700 -0.080 0.000 2.600 105 S HA 0.565 5.029 4.470 -0.011 0.000 0.265 105 S C 0.810 175.431 174.600 0.035 0.000 1.325 105 S CA 0.686 58.974 58.200 0.147 0.000 1.002 105 S CB 1.977 65.413 63.200 0.394 0.000 0.921 105 S HN 0.363 nan 8.310 nan 0.000 0.554 106 E N 0.142 120.454 120.200 0.187 0.000 2.132 106 E HA 0.059 4.402 4.350 -0.011 0.000 0.193 106 E C -0.146 176.476 176.600 0.037 0.000 0.951 106 E CA 0.389 56.863 56.400 0.124 0.000 0.843 106 E CB -0.075 29.672 29.700 0.077 0.000 0.807 106 E HN 0.747 nan 8.360 nan 0.000 0.467 107 H N 0.586 119.763 119.070 0.178 0.000 2.551 107 H HA 0.179 4.728 4.556 -0.012 0.000 0.358 107 H C 0.053 175.530 175.328 0.249 0.000 1.151 107 H CA 0.291 56.450 56.048 0.184 0.000 1.374 107 H CB 1.127 31.038 29.762 0.249 0.000 1.473 107 H HN -0.009 nan 8.280 nan 0.000 0.574 108 T N -0.951 113.716 114.554 0.188 0.000 2.916 108 T HA 0.632 4.976 4.350 -0.011 0.000 0.292 108 T C -0.845 173.831 174.700 -0.040 0.000 1.055 108 T CA -0.999 61.119 62.100 0.030 0.000 1.009 108 T CB 1.244 70.082 68.868 -0.049 0.000 1.118 108 T HN 0.271 nan 8.240 nan 0.000 0.497 109 V N 2.243 122.082 119.914 -0.125 0.000 2.407 109 V HA 0.352 4.465 4.120 -0.011 0.000 0.291 109 V C -0.444 175.572 176.094 -0.130 0.000 1.018 109 V CA -0.675 61.527 62.300 -0.163 0.000 0.842 109 V CB 0.915 32.677 31.823 -0.101 0.000 0.996 109 V HN 1.114 nan 8.190 nan 0.000 0.426 110 D N 4.690 125.014 120.400 -0.126 0.000 2.701 110 D HA -0.190 4.443 4.640 -0.011 0.000 0.235 110 D C 1.050 177.304 176.300 -0.076 0.000 1.155 110 D CA 1.030 54.984 54.000 -0.077 0.000 0.649 110 D CB -0.444 40.333 40.800 -0.038 0.000 1.050 110 D HN 0.866 nan 8.370 nan 0.000 0.425 111 K N -2.732 117.614 120.400 -0.090 0.000 3.547 111 K HA -0.249 4.065 4.320 -0.011 0.000 0.309 111 K C 0.545 177.073 176.600 -0.119 0.000 1.324 111 K CA 1.054 57.289 56.287 -0.087 0.000 0.988 111 K CB -1.207 31.253 32.500 -0.065 0.000 1.261 111 K HN 0.498 nan 8.250 nan 0.000 0.444 112 K N 2.592 122.896 120.400 -0.159 0.000 2.383 112 K HA 0.088 4.402 4.320 -0.011 0.000 0.286 112 K C -0.226 176.201 176.600 -0.287 0.000 1.051 112 K CA 0.210 56.346 56.287 -0.251 0.000 0.974 112 K CB 0.482 32.780 32.500 -0.336 0.000 0.968 112 K HN 0.009 nan 8.250 nan 0.000 0.475 113 K N 3.556 123.791 120.400 -0.274 0.000 2.143 113 K HA 0.187 4.500 4.320 -0.011 0.000 0.272 113 K C -0.702 175.742 176.600 -0.261 0.000 1.001 113 K CA -0.526 55.627 56.287 -0.224 0.000 0.915 113 K CB 0.815 33.158 32.500 -0.260 0.000 1.047 113 K HN 0.375 nan 8.250 nan 0.000 0.458 114 Y N -0.381 119.837 120.300 -0.136 0.000 2.596 114 Y HA 0.249 4.792 4.550 -0.012 0.000 0.326 114 Y C 1.333 177.229 175.900 -0.007 0.000 1.167 114 Y CA -0.402 57.666 58.100 -0.054 0.000 1.246 114 Y CB 1.130 39.601 38.460 0.017 0.000 1.347 114 Y HN 0.719 nan 8.280 nan 0.000 0.515 115 A N 0.516 123.474 122.820 0.231 0.000 1.968 115 A HA 0.392 4.706 4.320 -0.011 0.000 0.217 115 A C 0.757 178.480 177.584 0.233 0.000 1.169 115 A CA 1.616 53.748 52.037 0.160 0.000 0.638 115 A CB -0.535 18.536 19.000 0.118 0.000 0.812 115 A HN 0.726 nan 8.150 nan 0.000 0.446 116 A N -1.669 121.334 122.820 0.306 0.000 2.581 116 A HA 0.680 4.994 4.320 -0.011 0.000 0.290 116 A C -1.055 176.772 177.584 0.404 0.000 1.119 116 A CA -0.306 51.979 52.037 0.413 0.000 0.670 116 A CB 0.796 20.101 19.000 0.509 0.000 1.280 116 A HN 0.197 nan 8.150 nan 0.000 0.425 117 E N -0.092 120.355 120.200 0.411 0.000 2.290 117 E HA 0.505 4.848 4.350 -0.011 0.000 0.274 117 E C -1.990 174.658 176.600 0.081 0.000 0.889 117 E CA -0.642 55.888 56.400 0.216 0.000 0.760 117 E CB 1.795 31.581 29.700 0.144 0.000 1.206 117 E HN 0.683 nan 8.360 nan 0.000 0.419 118 L N 4.639 125.824 121.223 -0.064 0.000 2.292 118 L HA 0.408 4.742 4.340 -0.011 0.000 0.284 118 L C -1.423 175.307 176.870 -0.234 0.000 1.065 118 L CA -0.025 54.577 54.840 -0.396 0.000 0.806 118 L CB 0.825 42.632 42.059 -0.420 0.000 1.175 118 L HN 0.627 nan 8.230 nan 0.000 0.431 119 H N 5.438 124.339 119.070 -0.282 0.000 2.539 119 H HA 0.493 5.041 4.556 -0.013 0.000 0.332 119 H C -1.054 174.189 175.328 -0.143 0.000 1.031 119 H CA -0.845 55.113 56.048 -0.151 0.000 1.206 119 H CB 1.414 31.066 29.762 -0.183 0.000 1.446 119 H HN 0.488 nan 8.280 nan 0.000 0.496 120 L N 4.574 125.858 121.223 0.102 0.000 2.277 120 L HA 0.277 4.610 4.340 -0.011 0.000 0.284 120 L C -0.486 176.422 176.870 0.063 0.000 1.028 120 L CA -0.678 54.213 54.840 0.085 0.000 0.835 120 L CB 1.163 43.306 42.059 0.140 0.000 1.215 120 L HN 0.368 nan 8.230 nan 0.000 0.425 121 V N 2.664 122.589 119.914 0.018 0.000 2.432 121 V HA 0.344 4.457 4.120 -0.011 0.000 0.275 121 V C -0.424 175.667 176.094 -0.006 0.000 1.043 121 V CA -0.585 61.790 62.300 0.126 0.000 0.925 121 V CB 0.807 32.788 31.823 0.264 0.000 0.985 121 V HN 0.618 nan 8.190 nan 0.000 0.466 122 H N 3.479 122.678 119.070 0.215 0.000 2.690 122 H HA 0.625 5.175 4.556 -0.009 0.000 0.368 122 H C -0.676 174.890 175.328 0.398 0.000 1.150 122 H CA -0.678 55.507 56.048 0.227 0.000 1.174 122 H CB 1.531 31.373 29.762 0.134 0.000 1.684 122 H HN 0.794 nan 8.280 nan 0.000 0.538 123 W N 1.371 122.905 121.300 0.389 0.000 2.689 123 W HA 0.438 5.091 4.660 -0.012 0.000 0.340 123 W C -0.726 175.800 176.519 0.012 0.000 1.060 123 W CA -0.912 56.579 57.345 0.244 0.000 1.218 123 W CB 1.005 30.609 29.460 0.240 0.000 1.410 123 W HN 0.448 nan 8.180 nan 0.000 0.528 124 N N 3.007 121.656 118.700 -0.084 0.000 2.431 124 N HA 0.021 4.755 4.740 -0.011 0.000 0.265 124 N C 0.502 175.880 175.510 -0.220 0.000 1.184 124 N CA 0.480 53.112 53.050 -0.696 0.000 0.943 124 N CB 0.902 39.017 38.487 -0.621 0.000 1.080 124 N HN 0.529 nan 8.380 nan 0.000 0.477 128 Y N 1.965 122.303 120.300 0.062 0.000 2.461 128 Y HA 0.337 4.880 4.550 -0.011 0.000 0.277 128 Y C 1.843 177.791 175.900 0.081 0.000 1.182 128 Y CA 0.623 58.755 58.100 0.053 0.000 1.276 128 Y CB 0.764 39.235 38.460 0.018 0.000 1.087 128 Y HN 0.490 nan 8.280 nan 0.000 0.519 129 G N 0.612 109.567 108.800 0.259 0.000 3.444 129 G HA2 -0.369 3.584 3.960 -0.011 0.000 0.222 129 G HA3 -0.369 3.584 3.960 -0.011 0.000 0.222 129 G C 0.027 174.987 174.900 0.100 0.000 1.358 129 G CA 0.745 45.962 45.100 0.194 0.000 0.880 129 G HN 0.500 nan 8.290 nan 0.000 0.555 130 D N -1.644 118.661 120.400 -0.159 0.000 2.652 130 D HA 0.612 5.246 4.640 -0.011 0.000 0.285 130 D C 0.704 176.496 176.300 -0.846 0.000 1.173 130 D CA -0.372 53.252 54.000 -0.628 0.000 0.981 130 D CB 0.024 40.651 40.800 -0.288 0.000 1.440 130 D HN 0.240 nan 8.370 nan 0.000 0.485 131 F N 0.527 119.771 119.950 -1.177 0.000 2.171 131 F HA 0.087 4.611 4.527 -0.005 0.000 0.300 131 F C 2.178 177.798 175.800 -0.300 0.000 1.090 131 F CA 2.284 59.819 58.000 -0.776 0.000 1.293 131 F CB -0.307 38.314 39.000 -0.631 0.000 1.013 131 F HN 0.500 nan 8.300 nan 0.000 0.486 132 G N 0.032 108.757 108.800 -0.124 0.000 2.471 132 G HA2 -0.188 3.765 3.960 -0.011 0.000 0.219 132 G HA3 -0.188 3.765 3.960 -0.011 0.000 0.219 132 G C 1.709 176.514 174.900 -0.159 0.000 1.125 132 G CA 0.519 45.570 45.100 -0.083 0.000 0.775 132 G HN 0.190 nan 8.290 nan 0.000 0.548 133 K N 0.669 120.964 120.400 -0.176 0.000 2.166 133 K HA 0.240 4.554 4.320 -0.011 0.000 0.201 133 K C 2.808 179.255 176.600 -0.255 0.000 1.052 133 K CA 0.871 57.067 56.287 -0.151 0.000 0.969 133 K CB -0.541 31.931 32.500 -0.047 0.000 0.761 133 K HN 0.210 nan 8.250 nan 0.000 0.459 134 A N 1.735 124.404 122.820 -0.252 0.000 1.972 134 A HA -0.116 4.198 4.320 -0.011 0.000 0.219 134 A C 2.103 179.445 177.584 -0.403 0.000 1.169 134 A CA 1.722 53.591 52.037 -0.280 0.000 0.635 134 A CB -0.749 18.208 19.000 -0.071 0.000 0.810 134 A HN 0.153 nan 8.150 nan 0.000 0.446 135 V N -2.911 116.733 119.914 -0.450 0.000 3.444 135 V HA -0.038 4.075 4.120 -0.011 0.000 0.271 135 V C 1.237 177.161 176.094 -0.283 0.000 1.188 135 V CA 1.496 63.566 62.300 -0.383 0.000 1.168 135 V CB -0.937 30.701 31.823 -0.308 0.000 0.810 135 V HN 0.613 nan 8.190 nan 0.000 0.500 136 Q N -0.092 119.532 119.800 -0.293 0.000 2.247 136 Q HA 0.281 4.614 4.340 -0.011 0.000 0.204 136 Q C -0.085 175.746 176.000 -0.282 0.000 0.872 136 Q CA -0.003 55.657 55.803 -0.237 0.000 0.951 136 Q CB 0.533 29.151 28.738 -0.199 0.000 1.099 136 Q HN 0.637 nan 8.270 nan 0.000 0.501 137 Q N 0.364 119.941 119.800 -0.372 0.000 2.365 137 Q HA 0.221 4.554 4.340 -0.011 0.000 0.269 137 Q C -1.973 173.892 176.000 -0.224 0.000 1.061 137 Q CA -2.043 53.533 55.803 -0.378 0.000 0.816 137 Q CB 1.670 29.936 28.738 -0.787 0.000 1.325 137 Q HN -0.075 nan 8.270 nan 0.000 0.446 138 P HA -0.135 nan 4.420 nan 0.000 0.222 138 P C 0.064 177.348 177.300 -0.027 0.000 1.147 138 P CA 1.291 64.351 63.100 -0.068 0.000 0.790 138 P CB 0.418 32.100 31.700 -0.031 0.000 0.780 139 D N -1.553 118.861 120.400 0.023 0.000 2.696 139 D HA 0.150 4.783 4.640 -0.011 0.000 0.269 139 D C 1.535 177.970 176.300 0.225 0.000 1.319 139 D CA -0.529 53.548 54.000 0.129 0.000 0.826 139 D CB -0.883 40.026 40.800 0.183 0.000 1.086 139 D HN 0.001 nan 8.370 nan 0.000 0.481 140 G N 0.264 109.099 108.800 0.058 0.000 2.421 140 G HA2 0.101 4.055 3.960 -0.011 0.000 0.217 140 G HA3 0.101 4.055 3.960 -0.011 0.000 0.217 140 G C 0.661 175.675 174.900 0.190 0.000 1.143 140 G CA 0.379 45.512 45.100 0.055 0.000 0.784 140 G HN 0.291 nan 8.290 nan 0.000 0.541 141 L N -0.570 120.753 121.223 0.167 0.000 2.333 141 L HA 0.747 5.081 4.340 -0.011 0.000 0.263 141 L C -0.811 176.110 176.870 0.085 0.000 1.014 141 L CA -1.107 53.865 54.840 0.220 0.000 0.820 141 L CB 2.371 44.459 42.059 0.048 0.000 1.352 141 L HN 0.031 nan 8.230 nan 0.000 0.421 142 A N 1.737 124.561 122.820 0.006 0.000 2.375 142 A HA 0.744 5.057 4.320 -0.011 0.000 0.295 142 A C -1.123 176.333 177.584 -0.214 0.000 1.066 142 A CA -0.430 51.413 52.037 -0.323 0.000 0.722 142 A CB 1.647 20.238 19.000 -0.681 0.000 1.206 142 A HN 0.335 nan 8.150 nan 0.000 0.435 143 V N 3.524 123.157 119.914 -0.469 0.000 2.495 143 V HA 0.415 4.528 4.120 -0.011 0.000 0.298 143 V C -0.155 175.772 176.094 -0.279 0.000 1.031 143 V CA -0.553 61.493 62.300 -0.423 0.000 0.871 143 V CB 1.712 32.907 31.823 -1.047 0.000 0.988 143 V HN 0.828 nan 8.190 nan 0.000 0.432 144 L N 4.174 125.384 121.223 -0.020 0.000 2.264 144 L HA 0.707 5.040 4.340 -0.011 0.000 0.289 144 L C 0.581 177.530 176.870 0.132 0.000 1.044 144 L CA -0.051 54.805 54.840 0.026 0.000 0.807 144 L CB 1.111 43.204 42.059 0.058 0.000 1.192 144 L HN 0.834 nan 8.230 nan 0.000 0.425 145 G N 5.683 114.587 108.800 0.174 0.000 2.379 145 G HA2 0.667 4.620 3.960 -0.011 0.000 0.327 145 G HA3 0.667 4.620 3.960 -0.011 0.000 0.327 145 G C -0.985 173.861 174.900 -0.090 0.000 1.145 145 G CA -0.401 44.820 45.100 0.202 0.000 0.905 145 G HN 0.541 nan 8.290 nan 0.000 0.466 146 I N 1.477 121.961 120.570 -0.143 0.000 2.499 146 I HA 0.308 4.472 4.170 -0.011 0.000 0.288 146 I C -0.815 175.193 176.117 -0.182 0.000 1.048 146 I CA -0.643 60.551 61.300 -0.176 0.000 1.062 146 I CB 2.084 40.050 38.000 -0.056 0.000 1.238 146 I HN 0.271 nan 8.210 nan 0.000 0.426 147 F N 6.073 125.981 119.950 -0.070 0.000 2.418 147 F HA 0.351 4.871 4.527 -0.011 0.000 0.341 147 F C -0.044 175.691 175.800 -0.110 0.000 1.120 147 F CA -0.268 57.605 58.000 -0.211 0.000 1.232 147 F CB 0.458 38.995 39.000 -0.771 0.000 1.175 147 F HN 0.138 nan 8.300 nan 0.000 0.569 148 L N 3.397 124.743 121.223 0.205 0.000 2.341 148 L HA 0.433 4.766 4.340 -0.011 0.000 0.278 148 L C -0.282 176.726 176.870 0.229 0.000 1.005 148 L CA -0.694 54.263 54.840 0.196 0.000 0.818 148 L CB 1.697 43.894 42.059 0.229 0.000 1.259 148 L HN 0.587 nan 8.230 nan 0.000 0.418 149 K N 2.074 122.595 120.400 0.202 0.000 2.208 149 K HA 0.766 5.079 4.320 -0.011 0.000 0.247 149 K C -1.120 175.543 176.600 0.105 0.000 0.953 149 K CA -0.870 55.547 56.287 0.216 0.000 0.837 149 K CB 2.005 34.653 32.500 0.246 0.000 1.131 149 K HN 0.191 nan 8.250 nan 0.000 0.431 150 V N 2.068 122.023 119.914 0.067 0.000 2.488 150 V HA 0.449 4.563 4.120 -0.011 0.000 0.277 150 V C 0.590 176.697 176.094 0.022 0.000 1.046 150 V CA 0.782 63.094 62.300 0.021 0.000 0.986 150 V CB 0.460 32.284 31.823 0.002 0.000 0.989 150 V HN 1.103 nan 8.190 nan 0.000 0.475 151 G N 3.722 112.530 108.800 0.012 0.000 3.078 151 G HA2 0.320 4.273 3.960 -0.011 0.000 0.131 151 G HA3 0.320 4.273 3.960 -0.011 0.000 0.131 151 G C -0.180 174.724 174.900 0.006 0.000 1.219 151 G CA 0.291 45.400 45.100 0.014 0.000 1.319 151 G HN 0.780 nan 8.290 nan 0.000 0.653 152 S N 0.314 116.021 115.700 0.012 0.000 2.632 152 S HA 0.690 5.153 4.470 -0.011 0.000 0.267 152 S C 0.518 175.123 174.600 0.009 0.000 1.276 152 S CA 0.334 58.539 58.200 0.009 0.000 0.998 152 S CB 1.399 64.607 63.200 0.014 0.000 0.953 152 S HN 1.744 nan 8.310 nan 0.000 0.547 153 A N 0.873 123.697 122.820 0.006 0.000 2.462 153 A HA 0.426 4.740 4.320 -0.011 0.000 0.243 153 A C 0.267 177.868 177.584 0.028 0.000 1.076 153 A CA -0.336 51.706 52.037 0.008 0.000 0.773 153 A CB -0.168 18.837 19.000 0.008 0.000 1.010 153 A HN 0.733 nan 8.150 nan 0.000 0.493 154 K N 3.758 124.183 120.400 0.041 0.000 2.267 154 K HA 0.350 4.664 4.320 -0.011 0.000 0.282 154 K C -1.801 174.849 176.600 0.083 0.000 1.078 154 K CA -2.182 54.146 56.287 0.068 0.000 0.903 154 K CB 1.003 33.559 32.500 0.094 0.000 1.111 154 K HN 0.363 nan 8.250 nan 0.000 0.475 155 P HA -0.116 nan 4.420 nan 0.000 0.216 155 P C 1.022 178.395 177.300 0.122 0.000 1.150 155 P CA 1.207 64.355 63.100 0.080 0.000 0.837 155 P CB 0.159 31.894 31.700 0.059 0.000 0.786 156 G N 0.065 108.948 108.800 0.140 0.000 2.470 156 G HA2 -0.198 3.755 3.960 -0.011 0.000 0.220 156 G HA3 -0.198 3.755 3.960 -0.011 0.000 0.220 156 G C 1.387 176.500 174.900 0.356 0.000 1.121 156 G CA 0.214 45.437 45.100 0.205 0.000 0.766 156 G HN 0.249 nan 8.290 nan 0.000 0.553 157 L N -0.070 121.326 121.223 0.289 0.000 2.492 157 L HA 0.251 4.584 4.340 -0.011 0.000 0.223 157 L C 2.480 179.495 176.870 0.241 0.000 1.132 157 L CA 1.058 56.085 54.840 0.312 0.000 0.850 157 L CB -0.034 42.164 42.059 0.231 0.000 0.966 157 L HN 0.180 nan 8.230 nan 0.000 0.454 158 Q N 0.121 120.039 119.800 0.197 0.000 2.124 158 Q HA -0.200 4.133 4.340 -0.011 0.000 0.202 158 Q C 2.092 178.182 176.000 0.150 0.000 0.977 158 Q CA 1.741 57.624 55.803 0.134 0.000 0.850 158 Q CB -0.046 28.753 28.738 0.101 0.000 0.901 158 Q HN 0.452 nan 8.270 nan 0.000 0.429 159 K N -0.993 119.548 120.400 0.236 0.000 2.097 159 K HA -0.104 4.209 4.320 -0.011 0.000 0.206 159 K C 1.924 178.681 176.600 0.261 0.000 1.049 159 K CA 1.371 57.814 56.287 0.261 0.000 0.933 159 K CB -0.051 32.665 32.500 0.360 0.000 0.717 159 K HN 0.078 nan 8.250 nan 0.000 0.442 160 V N 0.647 120.674 119.914 0.187 0.000 2.307 160 V HA -0.201 3.912 4.120 -0.011 0.000 0.245 160 V C 2.214 178.213 176.094 -0.159 0.000 1.045 160 V CA 1.369 63.636 62.300 -0.055 0.000 1.024 160 V CB -0.251 31.579 31.823 0.012 0.000 0.651 160 V HN 0.079 nan 8.190 nan 0.000 0.449 161 V N 0.289 120.174 119.914 -0.048 0.000 2.343 161 V HA -0.263 3.850 4.120 -0.011 0.000 0.247 161 V C 2.264 178.295 176.094 -0.104 0.000 1.051 161 V CA 2.220 64.469 62.300 -0.086 0.000 1.036 161 V CB -0.637 31.179 31.823 -0.013 0.000 0.654 161 V HN 0.580 nan 8.190 nan 0.000 0.451 162 D N -0.728 119.650 120.400 -0.037 0.000 2.219 162 D HA -0.111 4.523 4.640 -0.011 0.000 0.205 162 D C 1.905 178.173 176.300 -0.052 0.000 0.970 162 D CA 1.110 55.094 54.000 -0.027 0.000 0.851 162 D CB 0.028 40.843 40.800 0.025 0.000 0.943 162 D HN 0.377 nan 8.370 nan 0.000 0.488 163 V N 0.552 120.416 119.914 -0.082 0.000 3.406 163 V HA 0.007 4.120 4.120 -0.011 0.000 0.263 163 V C 2.098 178.064 176.094 -0.214 0.000 1.172 163 V CA 0.298 62.533 62.300 -0.108 0.000 1.140 163 V CB -0.131 31.653 31.823 -0.064 0.000 0.784 163 V HN 0.140 nan 8.190 nan 0.000 0.467 164 L N -0.350 120.694 121.223 -0.297 0.000 2.187 164 L HA -0.178 4.156 4.340 -0.011 0.000 0.213 164 L C 2.308 179.035 176.870 -0.238 0.000 1.100 164 L CA 1.824 56.438 54.840 -0.376 0.000 0.765 164 L CB -0.626 41.156 42.059 -0.461 0.000 0.904 164 L HN 0.385 nan 8.230 nan 0.000 0.437 165 D N -0.357 119.946 120.400 -0.162 0.000 2.178 165 D HA -0.125 4.508 4.640 -0.011 0.000 0.201 165 D C 2.179 178.421 176.300 -0.096 0.000 0.980 165 D CA 1.156 55.090 54.000 -0.111 0.000 0.842 165 D CB 0.302 41.055 40.800 -0.078 0.000 0.948 165 D HN 0.242 nan 8.370 nan 0.000 0.472 166 S N 0.257 115.896 115.700 -0.101 0.000 2.447 166 S HA -0.084 4.379 4.470 -0.011 0.000 0.233 166 S C 1.634 176.180 174.600 -0.091 0.000 1.006 166 S CA 0.408 58.559 58.200 -0.082 0.000 0.957 166 S CB 0.041 63.197 63.200 -0.072 0.000 0.773 166 S HN 0.436 nan 8.310 nan 0.000 0.507 167 I N -1.117 119.378 120.570 -0.126 0.000 3.283 167 I HA 0.510 4.673 4.170 -0.011 0.000 0.342 167 I C 0.959 177.015 176.117 -0.102 0.000 1.510 167 I CA -0.547 60.684 61.300 -0.114 0.000 1.006 167 I CB 0.571 38.482 38.000 -0.148 0.000 1.596 167 I HN -0.162 nan 8.210 nan 0.000 0.509 168 K N 1.956 122.306 120.400 -0.084 0.000 2.103 168 K HA -0.032 4.281 4.320 -0.011 0.000 0.207 168 K C 0.749 177.328 176.600 -0.035 0.000 1.048 168 K CA 2.118 58.366 56.287 -0.065 0.000 0.930 168 K CB -0.212 32.257 32.500 -0.052 0.000 0.716 168 K HN 0.684 nan 8.250 nan 0.000 0.444 169 T N -1.699 112.840 114.554 -0.025 0.000 2.950 169 T HA 0.271 4.614 4.350 -0.011 0.000 0.288 169 T C -0.707 173.992 174.700 -0.003 0.000 1.035 169 T CA -1.149 60.949 62.100 -0.003 0.000 1.028 169 T CB 1.406 70.273 68.868 -0.001 0.000 1.109 169 T HN 0.147 nan 8.240 nan 0.000 0.514 170 K N 0.152 120.560 120.400 0.014 0.000 2.472 170 K HA 0.311 4.624 4.320 -0.011 0.000 0.280 170 K C 1.314 177.906 176.600 -0.014 0.000 1.028 170 K CA 1.159 57.448 56.287 0.004 0.000 1.045 170 K CB -0.658 31.853 32.500 0.019 0.000 0.902 170 K HN 1.079 nan 8.250 nan 0.000 0.478 171 G N 3.365 112.149 108.800 -0.027 0.000 2.254 171 G HA2 -0.235 3.718 3.960 -0.011 0.000 0.225 171 G HA3 -0.235 3.718 3.960 -0.011 0.000 0.225 171 G C -0.214 174.665 174.900 -0.034 0.000 1.003 171 G CA -0.126 44.956 45.100 -0.030 0.000 0.622 171 G HN 0.598 nan 8.290 nan 0.000 0.507 172 K N 1.302 121.681 120.400 -0.036 0.000 2.202 172 K HA 0.569 4.882 4.320 -0.011 0.000 0.264 172 K C 0.307 176.875 176.600 -0.054 0.000 1.010 172 K CA 0.605 56.867 56.287 -0.042 0.000 0.940 172 K CB 1.117 33.590 32.500 -0.044 0.000 0.983 172 K HN 0.530 nan 8.250 nan 0.000 0.475 173 S N -0.323 115.345 115.700 -0.054 0.000 2.618 173 S HA 0.833 5.297 4.470 -0.011 0.000 0.277 173 S C -1.382 173.185 174.600 -0.055 0.000 1.138 173 S CA -1.140 57.023 58.200 -0.062 0.000 0.844 173 S CB 2.080 65.248 63.200 -0.053 0.000 1.127 173 S HN 0.668 nan 8.310 nan 0.000 0.474 174 A N 0.686 123.473 122.820 -0.055 0.000 2.549 174 A HA 0.685 4.999 4.320 -0.011 0.000 0.297 174 A C -1.407 176.185 177.584 0.014 0.000 1.061 174 A CA -0.828 51.195 52.037 -0.023 0.000 0.690 174 A CB 0.911 19.894 19.000 -0.028 0.000 1.287 174 A HN 0.772 nan 8.150 nan 0.000 0.402 175 D N 0.464 120.883 120.400 0.031 0.000 2.443 175 D HA 0.307 4.941 4.640 -0.011 0.000 0.239 175 D C -1.150 175.233 176.300 0.139 0.000 1.136 175 D CA 1.322 55.350 54.000 0.047 0.000 0.879 175 D CB 0.740 41.549 40.800 0.016 0.000 1.195 175 D HN 0.355 nan 8.370 nan 0.000 0.443 176 F N 1.800 121.696 119.950 -0.090 0.000 2.971 176 F HA 0.084 4.611 4.527 0.000 0.000 0.373 176 F C -0.203 175.548 175.800 -0.082 0.000 1.288 176 F CA -0.541 57.405 58.000 -0.091 0.000 1.204 176 F CB 0.510 39.423 39.000 -0.144 0.000 1.852 176 F HN 0.106 nan 8.300 nan 0.000 0.624 177 T N -0.831 113.592 114.554 -0.219 0.000 2.927 177 T HA 0.376 4.719 4.350 -0.011 0.000 0.281 177 T C 0.425 174.995 174.700 -0.217 0.000 0.998 177 T CA -0.147 61.847 62.100 -0.177 0.000 1.019 177 T CB 1.356 70.168 68.868 -0.094 0.000 1.061 177 T HN 0.520 nan 8.240 nan 0.000 0.518 178 N N -1.472 117.153 118.700 -0.126 0.000 2.741 178 N HA -0.184 4.550 4.740 -0.011 0.000 0.251 178 N C -0.924 174.535 175.510 -0.086 0.000 1.112 178 N CA 0.598 53.597 53.050 -0.085 0.000 0.750 178 N CB -1.833 36.607 38.487 -0.078 0.000 1.119 178 N HN 0.657 nan 8.380 nan 0.000 0.561 179 F N 1.737 121.551 119.950 -0.227 0.000 2.420 179 F HA 0.327 4.852 4.527 -0.004 0.000 0.352 179 F C 0.306 176.174 175.800 0.114 0.000 1.108 179 F CA -1.038 56.894 58.000 -0.112 0.000 1.162 179 F CB 0.682 39.580 39.000 -0.170 0.000 1.118 179 F HN -0.036 nan 8.300 nan 0.000 0.510 180 D N 8.693 128.645 120.400 -0.747 0.000 2.359 180 D HA 0.255 4.888 4.640 -0.011 0.000 0.230 180 D C -1.766 174.208 176.300 -0.543 0.000 1.118 180 D CA -2.447 51.298 54.000 -0.425 0.000 0.844 180 D CB 1.660 42.312 40.800 -0.247 0.000 1.059 180 D HN 0.318 nan 8.370 nan 0.000 0.493 181 P HA -0.033 nan 4.420 nan 0.000 0.233 181 P C 0.976 178.336 177.300 0.101 0.000 1.167 181 P CA 0.282 63.435 63.100 0.089 0.000 0.770 181 P CB 0.438 32.189 31.700 0.086 0.000 0.837 182 R N -0.127 120.427 120.500 0.090 0.000 2.241 182 R HA 0.002 4.336 4.340 -0.011 0.000 0.224 182 R C 2.357 178.682 176.300 0.041 0.000 1.101 182 R CA 1.168 57.326 56.100 0.098 0.000 0.995 182 R CB -0.859 29.479 30.300 0.065 0.000 0.870 182 R HN 0.235 nan 8.270 nan 0.000 0.463 183 G N 0.138 108.940 108.800 0.003 0.000 2.848 183 G HA2 -0.064 3.889 3.960 -0.011 0.000 0.208 183 G HA3 -0.064 3.889 3.960 -0.011 0.000 0.208 183 G C 1.100 176.058 174.900 0.097 0.000 1.152 183 G CA 0.045 45.168 45.100 0.038 0.000 0.789 183 G HN 0.173 nan 8.290 nan 0.000 0.531 184 L N 0.021 121.306 121.223 0.103 0.000 2.693 184 L HA 0.396 4.729 4.340 -0.011 0.000 0.235 184 L C 0.390 177.297 176.870 0.060 0.000 1.127 184 L CA -0.137 54.765 54.840 0.103 0.000 0.914 184 L CB 0.123 42.219 42.059 0.062 0.000 1.193 184 L HN 0.054 nan 8.230 nan 0.000 0.502 185 L N 1.983 123.235 121.223 0.049 0.000 2.334 185 L HA 0.376 4.710 4.340 -0.011 0.000 0.277 185 L C -1.746 175.133 176.870 0.016 0.000 1.075 185 L CA -1.787 53.067 54.840 0.023 0.000 0.804 185 L CB 0.864 42.925 42.059 0.004 0.000 1.174 185 L HN -0.137 nan 8.230 nan 0.000 0.438 186 P HA 0.003 nan 4.420 nan 0.000 0.275 186 P C 0.180 177.473 177.300 -0.012 0.000 1.270 186 P CA -0.316 62.785 63.100 0.003 0.000 0.791 186 P CB 0.988 32.687 31.700 -0.001 0.000 1.089 187 E N -0.346 119.845 120.200 -0.016 0.000 2.107 187 E HA -0.069 4.274 4.350 -0.011 0.000 0.191 187 E C 0.488 177.066 176.600 -0.038 0.000 0.982 187 E CA 0.590 56.976 56.400 -0.024 0.000 0.809 187 E CB 0.071 29.758 29.700 -0.022 0.000 0.756 187 E HN 0.367 nan 8.360 nan 0.000 0.459 188 S N -0.410 115.260 115.700 -0.051 0.000 2.565 188 S HA 0.330 4.794 4.470 -0.011 0.000 0.290 188 S C 0.272 174.836 174.600 -0.061 0.000 1.150 188 S CA -0.725 57.434 58.200 -0.068 0.000 1.058 188 S CB 1.138 64.272 63.200 -0.110 0.000 1.032 188 S HN 0.279 nan 8.310 nan 0.000 0.510 189 L N 2.703 123.901 121.223 -0.042 0.000 2.872 189 L HA 0.323 4.657 4.340 -0.011 0.000 0.245 189 L C -0.293 176.627 176.870 0.083 0.000 1.211 189 L CA -0.285 54.554 54.840 -0.001 0.000 1.013 189 L CB -0.041 42.012 42.059 -0.010 0.000 1.326 189 L HN 0.545 nan 8.230 nan 0.000 0.525 190 D N 1.295 121.676 120.400 -0.031 0.000 2.443 190 D HA 0.212 4.845 4.640 -0.011 0.000 0.239 190 D C -0.401 175.888 176.300 -0.019 0.000 1.136 190 D CA 0.766 54.716 54.000 -0.084 0.000 0.879 190 D CB 0.654 41.184 40.800 -0.449 0.000 1.195 190 D HN 0.141 nan 8.370 nan 0.000 0.443 191 Y N -1.211 119.092 120.300 0.005 0.000 2.655 191 Y HA 0.650 5.194 4.550 -0.011 0.000 0.336 191 Y C -1.447 174.458 175.900 0.008 0.000 1.154 191 Y CA -1.439 56.653 58.100 -0.013 0.000 1.055 191 Y CB 1.098 39.576 38.460 0.030 0.000 1.295 191 Y HN 0.232 nan 8.280 nan 0.000 0.465 192 W N 0.615 122.143 121.300 0.379 0.000 2.706 192 W HA 0.633 5.286 4.660 -0.012 0.000 0.346 192 W C -0.897 175.851 176.519 0.382 0.000 1.071 192 W CA -0.811 56.689 57.345 0.258 0.000 1.206 192 W CB 2.347 31.943 29.460 0.226 0.000 1.413 192 W HN 0.711 nan 8.180 nan 0.000 0.542 193 T N 2.388 117.275 114.554 0.555 0.000 2.933 193 T HA 0.631 4.974 4.350 -0.011 0.000 0.305 193 T C -1.674 173.273 174.700 0.411 0.000 1.092 193 T CA -0.228 62.128 62.100 0.428 0.000 1.008 193 T CB 1.202 70.284 68.868 0.355 0.000 1.102 193 T HN 0.319 nan 8.240 nan 0.000 0.469 194 Y N 2.261 122.696 120.300 0.224 0.000 2.638 194 Y HA 0.817 5.360 4.550 -0.012 0.000 0.335 194 Y C -3.212 172.810 175.900 0.203 0.000 1.155 194 Y CA -2.749 55.456 58.100 0.175 0.000 1.046 194 Y CB 0.687 39.234 38.460 0.144 0.000 1.303 194 Y HN 0.366 nan 8.280 nan 0.000 0.460 195 P HA 0.496 nan 4.420 nan 0.000 0.286 195 P C -0.488 176.871 177.300 0.098 0.000 1.269 195 P CA 0.380 63.503 63.100 0.038 0.000 0.787 195 P CB 1.910 33.663 31.700 0.088 0.000 0.920 196 G N 1.758 110.611 108.800 0.090 0.000 2.896 196 G HA2 0.643 4.597 3.960 -0.011 0.000 0.247 196 G HA3 0.643 4.597 3.960 -0.011 0.000 0.247 196 G C -1.007 174.031 174.900 0.230 0.000 1.187 196 G CA -0.363 44.892 45.100 0.259 0.000 0.837 196 G HN 0.649 nan 8.290 nan 0.000 0.559 197 S N -1.316 114.598 115.700 0.358 0.000 2.685 197 S HA 0.756 5.219 4.470 -0.011 0.000 0.282 197 S C -1.092 173.758 174.600 0.416 0.000 1.159 197 S CA -0.717 57.620 58.200 0.228 0.000 0.833 197 S CB 1.473 64.776 63.200 0.172 0.000 1.151 197 S HN 0.401 nan 8.310 nan 0.000 0.485 198 F N 1.969 122.039 119.950 0.200 0.000 2.553 198 F HA 0.296 4.823 4.527 -0.001 0.000 0.356 198 F C 2.177 178.107 175.800 0.216 0.000 1.142 198 F CA -0.118 58.004 58.000 0.203 0.000 1.322 198 F CB 0.641 39.678 39.000 0.062 0.000 1.126 198 F HN 0.894 nan 8.300 nan 0.000 0.599 199 T N -3.005 111.833 114.554 0.474 0.000 3.107 199 T HA 0.122 4.466 4.350 -0.011 0.000 0.249 199 T C 0.474 175.320 174.700 0.244 0.000 1.096 199 T CA 0.374 62.677 62.100 0.339 0.000 1.012 199 T CB -0.704 68.358 68.868 0.323 0.000 0.977 199 T HN 0.573 nan 8.240 nan 0.000 0.527 200 T N -0.555 113.986 114.554 -0.022 0.000 2.912 200 T HA 0.618 4.962 4.350 -0.011 0.000 0.288 200 T C -3.295 170.841 174.700 -0.941 0.000 1.030 200 T CA -2.599 59.118 62.100 -0.637 0.000 1.020 200 T CB 1.547 70.073 68.868 -0.570 0.000 1.056 200 T HN -0.214 nan 8.240 nan 0.000 0.480 201 P HA 0.074 nan 4.420 nan 0.000 0.263 201 P C -1.523 175.139 177.300 -1.063 0.000 1.175 201 P CA -0.889 61.161 63.100 -1.751 0.000 0.761 201 P CB 0.090 30.127 31.700 -2.772 0.000 0.794 202 P HA 0.021 nan 4.420 nan 0.000 0.242 202 P C 0.259 177.398 177.300 -0.268 0.000 1.197 202 P CA 0.387 63.147 63.100 -0.566 0.000 0.765 202 P CB -0.034 31.589 31.700 -0.129 0.000 0.936 203 L N -2.826 118.322 121.223 -0.124 0.000 4.001 203 L HA -0.204 4.129 4.340 -0.011 0.000 0.413 203 L C 0.433 177.335 176.870 0.054 0.000 1.185 203 L CA 0.025 54.884 54.840 0.032 0.000 0.963 203 L CB -2.312 39.742 42.059 -0.008 0.000 1.976 203 L HN 0.071 nan 8.230 nan 0.000 0.939 204 L N 0.694 121.925 121.223 0.013 0.000 2.485 204 L HA 0.014 4.348 4.340 -0.011 0.000 0.275 204 L C 1.176 177.928 176.870 -0.197 0.000 1.207 204 L CA 0.501 55.265 54.840 -0.127 0.000 0.855 204 L CB 0.137 42.058 42.059 -0.230 0.000 1.114 204 L HN 0.159 nan 8.230 nan 0.000 0.485 205 E N 2.336 122.462 120.200 -0.123 0.000 2.127 205 E HA 0.158 4.502 4.350 -0.011 0.000 0.262 205 E C -0.279 176.241 176.600 -0.134 0.000 1.144 205 E CA -0.272 56.078 56.400 -0.082 0.000 1.144 205 E CB 0.245 29.936 29.700 -0.015 0.000 1.297 205 E HN 0.635 nan 8.360 nan 0.000 0.469 206 C N 0.956 120.116 119.300 -0.234 0.000 3.525 206 C HA 0.241 4.694 4.460 -0.011 0.000 0.289 206 C C 0.525 175.394 174.990 -0.201 0.000 1.496 206 C CA -0.516 58.360 59.018 -0.236 0.000 1.804 206 C CB -0.336 27.193 27.740 -0.352 0.000 2.708 206 C HN 0.270 nan 8.230 nan 0.000 0.642 207 V N 1.593 121.396 119.914 -0.186 0.000 2.459 207 V HA 0.423 4.536 4.120 -0.011 0.000 0.295 207 V C 0.082 176.050 176.094 -0.210 0.000 1.029 207 V CA 0.263 62.417 62.300 -0.243 0.000 0.874 207 V CB 1.732 33.331 31.823 -0.374 0.000 0.985 207 V HN 0.324 nan 8.190 nan 0.000 0.438 208 T N 4.512 118.918 114.554 -0.247 0.000 2.733 208 T HA 0.332 4.675 4.350 -0.011 0.000 0.294 208 T C -0.599 173.905 174.700 -0.326 0.000 0.956 208 T CA -0.020 61.951 62.100 -0.216 0.000 0.987 208 T CB 0.218 68.966 68.868 -0.199 0.000 0.920 208 T HN 0.571 nan 8.240 nan 0.000 0.470 209 W N 3.602 124.699 121.300 -0.339 0.000 2.365 209 W HA 0.604 5.255 4.660 -0.015 0.000 0.316 209 W C -0.106 176.307 176.519 -0.176 0.000 1.164 209 W CA -0.723 56.445 57.345 -0.295 0.000 1.204 209 W CB 0.684 29.855 29.460 -0.481 0.000 1.213 209 W HN 0.438 nan 8.180 nan 0.000 0.539 210 I N 4.461 125.111 120.570 0.134 0.000 2.476 210 I HA 0.223 4.386 4.170 -0.011 0.000 0.281 210 I C -0.877 175.341 176.117 0.169 0.000 1.040 210 I CA -0.885 60.465 61.300 0.084 0.000 1.094 210 I CB 1.068 38.945 38.000 -0.204 0.000 1.219 210 I HN -0.093 nan 8.210 nan 0.000 0.450 211 V N 7.013 127.094 119.914 0.278 0.000 2.384 211 V HA 0.403 4.517 4.120 -0.011 0.000 0.287 211 V C 0.266 176.538 176.094 0.296 0.000 1.020 211 V CA -0.583 61.837 62.300 0.200 0.000 0.850 211 V CB 1.782 33.713 31.823 0.179 0.000 0.987 211 V HN 0.491 nan 8.190 nan 0.000 0.436 212 L N 4.315 125.612 121.223 0.123 0.000 2.371 212 L HA 0.345 4.678 4.340 -0.011 0.000 0.272 212 L C 1.672 178.632 176.870 0.151 0.000 1.124 212 L CA -0.157 54.742 54.840 0.099 0.000 0.816 212 L CB 0.669 42.740 42.059 0.021 0.000 1.129 212 L HN 0.691 nan 8.230 nan 0.000 0.448 213 K N 2.051 122.395 120.400 -0.093 0.000 2.002 213 K HA -0.131 4.182 4.320 -0.011 0.000 0.209 213 K C 0.659 177.276 176.600 0.029 0.000 1.048 213 K CA 1.239 57.390 56.287 -0.226 0.000 0.930 213 K CB 0.180 32.246 32.500 -0.723 0.000 0.714 213 K HN 0.625 nan 8.250 nan 0.000 0.438 214 E N 1.603 121.783 120.200 -0.033 0.000 2.223 214 E HA 0.155 4.498 4.350 -0.011 0.000 0.282 214 E C -2.448 174.187 176.600 0.059 0.000 1.046 214 E CA -2.440 53.962 56.400 0.004 0.000 0.857 214 E CB 1.194 30.866 29.700 -0.046 0.000 1.055 214 E HN 0.084 nan 8.360 nan 0.000 0.409 215 P HA 0.199 nan 4.420 nan 0.000 0.278 215 P C -0.711 176.628 177.300 0.064 0.000 1.258 215 P CA -0.310 62.825 63.100 0.058 0.000 0.811 215 P CB 0.588 32.292 31.700 0.007 0.000 1.063 216 I N -2.500 118.115 120.570 0.075 0.000 2.525 216 I HA 0.568 4.732 4.170 -0.011 0.000 0.301 216 I C -0.421 175.749 176.117 0.088 0.000 0.992 216 I CA -0.609 60.737 61.300 0.077 0.000 1.162 216 I CB 1.810 39.863 38.000 0.087 0.000 1.332 216 I HN 0.039 nan 8.210 nan 0.000 0.458 217 S N 4.148 119.891 115.700 0.073 0.000 2.525 217 S HA 0.649 5.113 4.470 -0.011 0.000 0.278 217 S C -0.070 174.561 174.600 0.051 0.000 1.234 217 S CA -0.716 57.522 58.200 0.063 0.000 1.058 217 S CB 1.595 64.824 63.200 0.048 0.000 0.983 217 S HN 0.657 nan 8.310 nan 0.000 0.495 218 V N 0.140 120.072 119.914 0.029 0.000 3.001 218 V HA 0.871 4.984 4.120 -0.011 0.000 0.314 218 V C 0.131 176.204 176.094 -0.035 0.000 1.099 218 V CA -1.157 61.137 62.300 -0.010 0.000 0.989 218 V CB 1.544 33.333 31.823 -0.057 0.000 1.040 218 V HN 0.873 nan 8.190 nan 0.000 0.434 219 S N 0.799 116.469 115.700 -0.051 0.000 2.632 219 S HA 0.277 4.740 4.470 -0.011 0.000 0.267 219 S C 1.397 175.945 174.600 -0.088 0.000 1.276 219 S CA 0.404 58.573 58.200 -0.052 0.000 0.998 219 S CB 1.197 64.373 63.200 -0.041 0.000 0.953 219 S HN 1.427 nan 8.310 nan 0.000 0.547 220 S N 0.526 116.186 115.700 -0.067 0.000 2.387 220 S HA -0.171 4.293 4.470 -0.011 0.000 0.230 220 S C 1.534 176.075 174.600 -0.100 0.000 1.035 220 S CA 1.837 59.992 58.200 -0.075 0.000 1.014 220 S CB -0.802 62.371 63.200 -0.045 0.000 0.836 220 S HN 0.780 nan 8.310 nan 0.000 0.466 221 E N 1.008 121.156 120.200 -0.086 0.000 2.107 221 E HA -0.050 4.294 4.350 -0.011 0.000 0.191 221 E C 2.380 178.904 176.600 -0.128 0.000 0.982 221 E CA 1.094 57.442 56.400 -0.086 0.000 0.809 221 E CB -0.265 29.400 29.700 -0.058 0.000 0.756 221 E HN 0.627 nan 8.360 nan 0.000 0.459 222 Q N -0.054 119.654 119.800 -0.154 0.000 2.020 222 Q HA -0.100 4.234 4.340 -0.011 0.000 0.202 222 Q C 2.305 178.035 176.000 -0.450 0.000 0.982 222 Q CA 1.450 57.119 55.803 -0.223 0.000 0.838 222 Q CB -0.261 28.364 28.738 -0.189 0.000 0.899 222 Q HN 0.210 nan 8.270 nan 0.000 0.423 223 V N 0.819 120.419 119.914 -0.523 0.000 2.809 223 V HA -0.159 3.954 4.120 -0.011 0.000 0.256 223 V C 1.892 177.712 176.094 -0.458 0.000 1.080 223 V CA 1.007 62.836 62.300 -0.784 0.000 1.102 223 V CB -0.223 31.293 31.823 -0.511 0.000 0.705 223 V HN 0.335 nan 8.190 nan 0.000 0.475 224 L N -0.280 120.795 121.223 -0.247 0.000 2.083 224 L HA -0.122 4.211 4.340 -0.011 0.000 0.209 224 L C 2.692 179.493 176.870 -0.116 0.000 1.083 224 L CA 1.369 56.131 54.840 -0.130 0.000 0.752 224 L CB -0.501 41.508 42.059 -0.083 0.000 0.899 224 L HN 0.260 nan 8.230 nan 0.000 0.433 225 K N -0.399 119.917 120.400 -0.140 0.000 2.147 225 K HA -0.132 4.181 4.320 -0.011 0.000 0.205 225 K C 1.989 178.546 176.600 -0.072 0.000 1.049 225 K CA 1.261 57.491 56.287 -0.095 0.000 0.936 225 K CB -0.508 31.937 32.500 -0.092 0.000 0.722 225 K HN 0.178 nan 8.250 nan 0.000 0.446 226 F N 1.633 121.316 119.950 -0.444 0.000 2.134 226 F HA -0.087 4.440 4.527 -0.000 0.000 0.299 226 F C 2.117 177.679 175.800 -0.397 0.000 1.097 226 F CA 0.932 58.498 58.000 -0.723 0.000 1.264 226 F CB -0.798 37.336 39.000 -1.443 0.000 1.001 226 F HN 0.019 nan 8.300 nan 0.000 0.479 227 R N 0.252 120.757 120.500 0.007 0.000 2.328 227 R HA -0.088 4.246 4.340 -0.011 0.000 0.207 227 R C 1.605 177.967 176.300 0.104 0.000 1.056 227 R CA 0.593 56.805 56.100 0.186 0.000 1.016 227 R CB -0.257 30.130 30.300 0.144 0.000 0.872 227 R HN 0.305 nan 8.270 nan 0.000 0.471 228 K N -0.059 120.358 120.400 0.028 0.000 2.393 228 K HA 0.071 4.384 4.320 -0.011 0.000 0.193 228 K C 0.209 176.803 176.600 -0.009 0.000 1.026 228 K CA -0.136 56.152 56.287 0.002 0.000 1.064 228 K CB 0.273 32.756 32.500 -0.029 0.000 0.833 228 K HN -0.063 nan 8.250 nan 0.000 0.521 229 L N 1.546 122.771 121.223 0.003 0.000 2.476 229 L HA 0.030 4.364 4.340 -0.011 0.000 0.264 229 L C 0.061 176.916 176.870 -0.025 0.000 1.224 229 L CA 0.664 55.501 54.840 -0.006 0.000 0.821 229 L CB 0.151 42.247 42.059 0.061 0.000 1.101 229 L HN 0.109 nan 8.230 nan 0.000 0.488 230 N N 0.463 119.146 118.700 -0.028 0.000 2.269 230 N HA 0.251 4.985 4.740 -0.011 0.000 0.304 230 N C 0.071 175.593 175.510 0.020 0.000 1.072 230 N CA -0.654 52.383 53.050 -0.022 0.000 0.802 230 N CB 1.533 40.032 38.487 0.020 0.000 1.348 230 N HN 0.318 nan 8.380 nan 0.000 0.484 231 F N 0.656 120.643 119.950 0.061 0.000 2.187 231 F HA -0.035 4.462 4.527 -0.050 0.000 0.295 231 F C 1.701 177.506 175.800 0.008 0.000 1.091 231 F CA 0.364 58.387 58.000 0.040 0.000 1.308 231 F CB -0.285 38.742 39.000 0.045 0.000 1.030 231 F HN 0.500 nan 8.300 nan 0.000 0.487 232 N N 0.795 119.623 118.700 0.213 0.000 2.354 232 N HA 0.150 4.883 4.740 -0.011 0.000 0.246 232 N C 0.427 175.974 175.510 0.062 0.000 1.285 232 N CA 0.382 53.496 53.050 0.106 0.000 0.925 232 N CB 0.608 39.146 38.487 0.085 0.000 1.174 232 N HN 0.116 nan 8.380 nan 0.000 0.478 233 G N -0.774 108.046 108.800 0.033 0.000 2.502 233 G HA2 0.129 4.083 3.960 -0.011 0.000 0.305 233 G HA3 0.129 4.083 3.960 -0.011 0.000 0.305 233 G C -0.426 174.482 174.900 0.013 0.000 1.190 233 G CA -0.598 44.512 45.100 0.016 0.000 0.933 233 G HN 0.715 nan 8.290 nan 0.000 0.503 234 E N -0.603 119.600 120.200 0.005 0.000 2.502 234 E HA 0.244 4.588 4.350 -0.011 0.000 0.261 234 E C 1.411 178.013 176.600 0.003 0.000 0.974 234 E CA 1.256 57.658 56.400 0.002 0.000 0.936 234 E CB 0.125 29.823 29.700 -0.004 0.000 0.926 234 E HN 1.002 nan 8.360 nan 0.000 0.459 235 G N 3.507 112.310 108.800 0.005 0.000 2.184 235 G HA2 -0.313 3.640 3.960 -0.011 0.000 0.264 235 G HA3 -0.313 3.640 3.960 -0.011 0.000 0.264 235 G C 0.166 175.071 174.900 0.008 0.000 0.975 235 G CA 0.618 45.721 45.100 0.005 0.000 0.642 235 G HN 0.572 nan 8.290 nan 0.000 0.536 236 E N 0.626 120.833 120.200 0.013 0.000 2.280 236 E HA 0.526 4.869 4.350 -0.011 0.000 0.261 236 E C -2.106 174.508 176.600 0.023 0.000 1.088 236 E CA -1.943 54.467 56.400 0.016 0.000 0.915 236 E CB 0.759 30.471 29.700 0.020 0.000 1.141 236 E HN 0.095 nan 8.360 nan 0.000 0.433 237 P HA -0.115 nan 4.420 nan 0.000 0.261 237 P C -1.035 176.294 177.300 0.048 0.000 1.173 237 P CA 0.554 63.674 63.100 0.033 0.000 0.760 237 P CB 0.305 32.024 31.700 0.032 0.000 0.783 238 E N 3.008 123.236 120.200 0.048 0.000 2.223 238 E HA 0.065 4.409 4.350 -0.011 0.000 0.282 238 E C -0.655 175.996 176.600 0.084 0.000 1.046 238 E CA -0.243 56.193 56.400 0.059 0.000 0.857 238 E CB 0.346 30.072 29.700 0.042 0.000 1.055 238 E HN 0.369 nan 8.360 nan 0.000 0.409 239 E N 4.746 125.020 120.200 0.123 0.000 2.145 239 E HA 0.245 4.588 4.350 -0.011 0.000 0.262 239 E C -0.616 176.078 176.600 0.158 0.000 0.883 239 E CA -0.512 56.004 56.400 0.194 0.000 0.748 239 E CB 1.417 31.305 29.700 0.314 0.000 1.140 239 E HN 0.494 nan 8.360 nan 0.000 0.417 240 L N 3.176 124.455 121.223 0.093 0.000 2.416 240 L HA 0.207 4.541 4.340 -0.011 0.000 0.272 240 L C 0.561 177.272 176.870 -0.264 0.000 1.161 240 L CA 0.058 54.887 54.840 -0.018 0.000 0.845 240 L CB 0.377 42.460 42.059 0.040 0.000 1.119 240 L HN 0.533 nan 8.230 nan 0.000 0.464 241 M N 5.995 125.299 119.600 -0.493 0.000 2.557 241 M HA 0.328 4.802 4.480 -0.011 0.000 0.328 241 M C -0.853 175.243 176.300 -0.340 0.000 1.423 241 M CA -0.329 54.308 55.300 -1.106 0.000 1.418 241 M CB -0.119 32.078 32.600 -0.673 0.000 1.381 241 M HN 0.465 nan 8.290 nan 0.000 0.467 242 V N 0.829 120.570 119.914 -0.288 0.000 3.114 242 V HA 0.564 4.677 4.120 -0.011 0.000 0.308 242 V C -0.411 175.661 176.094 -0.037 0.000 1.168 242 V CA -0.985 61.289 62.300 -0.043 0.000 1.015 242 V CB 1.918 33.835 31.823 0.157 0.000 1.050 242 V HN 0.724 nan 8.190 nan 0.000 0.433 243 D N 2.300 122.702 120.400 0.004 0.000 2.699 243 D HA -0.147 4.487 4.640 -0.011 0.000 0.239 243 D C 0.168 176.240 176.300 -0.381 0.000 1.136 243 D CA 1.380 55.408 54.000 0.047 0.000 0.668 243 D CB -0.879 39.960 40.800 0.065 0.000 1.060 243 D HN 1.058 nan 8.370 nan 0.000 0.429 244 N N 0.443 118.879 118.700 -0.440 0.000 2.994 244 N HA 0.104 4.837 4.740 -0.011 0.000 0.306 244 N C -0.121 175.043 175.510 -0.577 0.000 1.348 244 N CA -0.602 51.829 53.050 -1.032 0.000 1.109 244 N CB -0.382 37.736 38.487 -0.615 0.000 1.415 244 N HN 0.431 nan 8.380 nan 0.000 0.529 245 W N -0.560 120.571 121.300 -0.281 0.000 2.864 245 W HA 0.547 5.200 4.660 -0.011 0.000 0.343 245 W C -0.560 176.083 176.519 0.206 0.000 1.109 245 W CA -1.055 56.329 57.345 0.064 0.000 1.192 245 W CB 0.827 30.323 29.460 0.060 0.000 1.426 245 W HN -0.123 nan 8.180 nan 0.000 0.529 246 R N 3.627 124.361 120.500 0.391 0.000 2.368 246 R HA 0.396 4.730 4.340 -0.011 0.000 0.302 246 R C -2.101 174.363 176.300 0.274 0.000 1.002 246 R CA -1.562 54.660 56.100 0.205 0.000 0.929 246 R CB 1.392 31.825 30.300 0.221 0.000 1.073 246 R HN 0.152 nan 8.270 nan 0.000 0.464 247 P HA 0.036 nan 4.420 nan 0.000 0.272 247 P C -0.893 176.457 177.300 0.083 0.000 1.230 247 P CA -0.212 63.021 63.100 0.223 0.000 0.788 247 P CB 0.677 32.453 31.700 0.126 0.000 0.949 248 A N 2.652 125.501 122.820 0.049 0.000 2.531 248 A HA 0.111 4.425 4.320 -0.011 0.000 0.236 248 A C 0.478 178.040 177.584 -0.037 0.000 1.062 248 A CA 0.249 52.264 52.037 -0.037 0.000 0.760 248 A CB -0.363 18.606 19.000 -0.053 0.000 0.995 248 A HN 0.467 nan 8.150 nan 0.000 0.501 249 Q N 0.591 120.356 119.800 -0.058 0.000 2.241 249 Q HA 0.497 4.831 4.340 -0.011 0.000 0.262 249 Q C -2.530 173.441 176.000 -0.048 0.000 1.014 249 Q CA -2.171 53.609 55.803 -0.037 0.000 0.885 249 Q CB 0.300 29.032 28.738 -0.011 0.000 1.311 249 Q HN 0.485 nan 8.270 nan 0.000 0.461 250 P HA -0.015 nan 4.420 nan 0.000 0.264 250 P C 0.489 177.767 177.300 -0.036 0.000 1.193 250 P CA -0.131 62.949 63.100 -0.035 0.000 0.763 250 P CB 0.455 32.142 31.700 -0.022 0.000 0.810 251 L N 3.734 124.924 121.223 -0.055 0.000 2.275 251 L HA -0.054 4.280 4.340 -0.011 0.000 0.215 251 L C 0.628 177.490 176.870 -0.013 0.000 1.119 251 L CA 1.179 55.984 54.840 -0.058 0.000 0.790 251 L CB -1.023 40.985 42.059 -0.085 0.000 0.919 251 L HN 0.379 nan 8.230 nan 0.000 0.443 252 K N 1.703 122.098 120.400 -0.009 0.000 3.311 252 K HA -0.301 4.013 4.320 -0.011 0.000 0.270 252 K C 0.158 176.765 176.600 0.013 0.000 0.927 252 K CA 0.838 57.128 56.287 0.004 0.000 0.706 252 K CB -2.273 30.235 32.500 0.015 0.000 1.418 252 K HN 0.927 nan 8.250 nan 0.000 0.459 253 N N -0.974 117.731 118.700 0.008 0.000 2.696 253 N HA -0.267 4.467 4.740 -0.011 0.000 0.256 253 N C -0.862 174.667 175.510 0.032 0.000 1.031 253 N CA 0.807 53.867 53.050 0.016 0.000 0.730 253 N CB -0.395 38.101 38.487 0.015 0.000 0.894 253 N HN 0.451 nan 8.380 nan 0.000 0.544 254 R N 0.143 120.666 120.500 0.037 0.000 2.873 254 R HA 0.456 4.789 4.340 -0.011 0.000 0.264 254 R C -0.734 175.597 176.300 0.052 0.000 1.026 254 R CA -0.737 55.404 56.100 0.068 0.000 1.002 254 R CB 1.460 31.829 30.300 0.114 0.000 1.174 254 R HN 0.439 nan 8.270 nan 0.000 0.488 255 Q N 1.447 121.292 119.800 0.074 0.000 2.337 255 Q HA 0.426 4.759 4.340 -0.011 0.000 0.266 255 Q C -1.324 174.735 176.000 0.099 0.000 1.023 255 Q CA -0.437 55.402 55.803 0.059 0.000 0.829 255 Q CB 1.532 30.300 28.738 0.051 0.000 1.306 255 Q HN 0.512 nan 8.270 nan 0.000 0.449 256 I N 3.833 124.445 120.570 0.071 0.000 2.315 256 I HA 0.318 4.481 4.170 -0.011 0.000 0.291 256 I C -0.170 176.028 176.117 0.135 0.000 1.006 256 I CA -0.593 60.781 61.300 0.123 0.000 1.265 256 I CB 1.144 39.151 38.000 0.011 0.000 1.387 256 I HN 0.470 nan 8.210 nan 0.000 0.475 257 K N 5.085 125.590 120.400 0.174 0.000 2.110 257 K HA 0.768 5.082 4.320 -0.011 0.000 0.263 257 K C -0.534 176.145 176.600 0.131 0.000 0.975 257 K CA -0.574 55.779 56.287 0.110 0.000 0.895 257 K CB 1.983 34.525 32.500 0.071 0.000 1.060 257 K HN 0.676 nan 8.250 nan 0.000 0.448 258 A N 0.732 123.543 122.820 -0.016 0.000 2.350 258 A HA 0.309 4.623 4.320 -0.011 0.000 0.324 258 A C 0.469 177.828 177.584 -0.376 0.000 1.118 258 A CA -0.741 51.130 52.037 -0.277 0.000 0.783 258 A CB 1.047 19.742 19.000 -0.509 0.000 1.236 258 A HN 0.758 nan 8.150 nan 0.000 0.457 259 S N 0.455 115.814 115.700 -0.569 0.000 2.593 259 S HA 0.365 4.828 4.470 -0.011 0.000 0.217 259 S C 0.154 174.781 174.600 0.046 0.000 0.966 259 S CA 0.310 58.285 58.200 -0.376 0.000 0.914 259 S CB -0.962 61.760 63.200 -0.797 0.000 0.776 259 S HN 1.108 nan 8.310 nan 0.000 0.523 260 F N 0.000 119.948 119.950 -0.004 0.000 2.286 260 F HA 0.000 4.520 4.527 -0.012 0.000 0.279 260 F CA 0.000 57.913 58.000 -0.146 0.000 1.383 260 F CB 0.000 38.866 39.000 -0.223 0.000 1.145 260 F HN 0.000 nan 8.300 nan 0.000 0.574