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 1moo_1_A DATA FIRST_RESID 5 DATA SEQUENCE WGYGKHNGPE HWHKDFPIAK GERQSPVDID THTAKYDPSL KPLSVSYDQA DATA SEQUENCE TSLRILNNGA AFNVEFDDSQ DKAVLKGGPL DGTYRLIQFH FHWGSLDGQG DATA SEQUENCE SEHTVDKKKY AAELHLVHWN TXKYGDFGKA VQQPDGLAVL GIFLKVGSAK DATA SEQUENCE PGLQKVVDVL DSIKTKGKSA DFTNFDPRGL LPESLDYWTY PGSLTTPPLL DATA SEQUENCE ECVTWIVLKE PISVSSEQVL KFRKLNFNGE GEPEELMVDN WRPAQPLKNR DATA SEQUENCE QIKASFK 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 0.000 176.441 176.519 -0.131 0.000 1.175 5 W CA 0.000 57.297 57.345 -0.079 0.000 1.226 5 W CB 0.000 29.269 29.460 -0.318 0.000 1.126 6 G N 0.612 109.501 108.800 0.149 0.000 2.604 6 G HA2 0.498 4.463 3.960 0.010 0.000 0.242 6 G HA3 0.498 4.463 3.960 0.010 0.000 0.242 6 G C -1.998 172.840 174.900 -0.103 0.000 1.208 6 G CA -0.381 44.609 45.100 -0.183 0.000 0.912 6 G HN 0.472 nan 8.290 nan 0.000 0.502 7 Y N 0.675 120.942 120.300 -0.056 0.000 2.626 7 Y HA 0.458 5.006 4.550 -0.003 0.000 0.248 7 Y C 1.500 177.332 175.900 -0.113 0.000 1.147 7 Y CA -0.126 57.947 58.100 -0.045 0.000 1.219 7 Y CB 1.105 39.525 38.460 -0.066 0.000 1.279 7 Y HN 0.666 nan 8.280 nan 0.000 0.541 8 G N 0.024 108.813 108.800 -0.017 0.000 2.543 8 G HA2 0.135 4.101 3.960 0.010 0.000 0.290 8 G HA3 0.135 4.101 3.960 0.010 0.000 0.290 8 G C 0.794 175.672 174.900 -0.038 0.000 1.310 8 G CA -0.430 44.658 45.100 -0.020 0.000 1.025 8 G HN 0.159 nan 8.290 nan 0.000 0.502 9 K N -1.326 119.027 120.400 -0.079 0.000 2.103 9 K HA -0.137 4.189 4.320 0.010 0.000 0.207 9 K C 1.875 178.320 176.600 -0.258 0.000 1.048 9 K CA 1.679 57.841 56.287 -0.208 0.000 0.930 9 K CB -0.135 32.136 32.500 -0.381 0.000 0.716 9 K HN 0.652 nan 8.250 nan 0.000 0.444 10 H N -1.452 117.575 119.070 -0.070 0.000 2.575 10 H HA 0.093 4.653 4.556 0.007 0.000 0.267 10 H C 0.269 175.198 175.328 -0.665 0.000 0.966 10 H CA 0.633 56.510 56.048 -0.285 0.000 1.165 10 H CB 0.458 30.124 29.762 -0.160 0.000 1.433 10 H HN 0.373 nan 8.280 nan 0.000 0.544 11 N N -0.649 117.917 118.700 -0.223 0.000 2.167 11 N HA 0.098 4.844 4.740 0.010 0.000 0.234 11 N C 0.603 176.229 175.510 0.194 0.000 1.312 11 N CA 0.203 53.200 53.050 -0.087 0.000 0.861 11 N CB 0.010 38.491 38.487 -0.010 0.000 1.217 11 N HN 0.145 nan 8.380 nan 0.000 0.504 12 G N 1.157 110.028 108.800 0.119 0.000 2.508 12 G HA2 0.340 4.306 3.960 0.010 0.000 0.278 12 G HA3 0.340 4.306 3.960 0.010 0.000 0.278 12 G C -1.538 173.005 174.900 -0.595 0.000 1.389 12 G CA -1.232 43.836 45.100 -0.052 0.000 1.050 12 G HN -0.092 nan 8.290 nan 0.000 0.522 13 P HA -0.110 nan 4.420 nan 0.000 0.217 13 P C 1.475 178.299 177.300 -0.793 0.000 1.148 13 P CA 1.096 63.156 63.100 -1.734 0.000 0.834 13 P CB 0.231 31.257 31.700 -1.123 0.000 0.783 14 E N -1.944 118.000 120.200 -0.427 0.000 2.478 14 E HA -0.128 4.228 4.350 0.010 0.000 0.198 14 E C 1.469 177.975 176.600 -0.155 0.000 1.046 14 E CA 0.860 57.106 56.400 -0.257 0.000 0.870 14 E CB -0.683 28.857 29.700 -0.268 0.000 0.818 14 E HN 0.563 nan 8.360 nan 0.000 0.527 15 H N -1.958 117.096 119.070 -0.026 0.000 2.654 15 H HA 0.025 4.588 4.556 0.011 0.000 0.264 15 H C 1.173 176.621 175.328 0.200 0.000 0.954 15 H CA -0.036 56.069 56.048 0.095 0.000 1.199 15 H CB 0.201 30.025 29.762 0.104 0.000 1.446 15 H HN 0.200 nan 8.280 nan 0.000 0.516 16 W N 1.899 123.309 121.300 0.182 0.000 2.350 16 W HA -0.144 4.523 4.660 0.012 0.000 0.289 16 W C 2.409 179.028 176.519 0.166 0.000 1.215 16 W CA 1.364 58.812 57.345 0.171 0.000 1.236 16 W CB -1.209 28.288 29.460 0.062 0.000 1.130 16 W HN 0.571 nan 8.180 nan 0.000 0.541 17 H N -0.781 118.470 119.070 0.303 0.000 2.489 17 H HA -0.047 4.515 4.556 0.010 0.000 0.295 17 H C 1.823 177.225 175.328 0.122 0.000 1.082 17 H CA 1.889 58.047 56.048 0.185 0.000 1.295 17 H CB -0.562 29.258 29.762 0.096 0.000 1.380 17 H HN 0.035 nan 8.280 nan 0.000 0.548 18 K N -0.023 120.072 120.400 -0.508 0.000 2.057 18 K HA -0.096 4.230 4.320 0.010 0.000 0.206 18 K C 1.161 177.636 176.600 -0.208 0.000 1.050 18 K CA 1.411 57.479 56.287 -0.365 0.000 0.935 18 K CB 0.162 32.481 32.500 -0.302 0.000 0.715 18 K HN 0.340 nan 8.250 nan 0.000 0.439 19 D N -0.812 119.450 120.400 -0.230 0.000 2.305 19 D HA 0.028 4.673 4.640 0.010 0.000 0.206 19 D C -0.351 175.442 176.300 -0.846 0.000 0.974 19 D CA 0.707 54.376 54.000 -0.551 0.000 0.871 19 D CB 0.408 40.747 40.800 -0.768 0.000 0.947 19 D HN 0.023 nan 8.370 nan 0.000 0.516 20 F N 0.319 120.259 119.950 -0.016 0.000 2.660 20 F HA 0.280 4.812 4.527 0.008 0.000 0.352 20 F C -1.719 174.107 175.800 0.043 0.000 1.257 20 F CA -1.885 56.106 58.000 -0.015 0.000 1.200 20 F CB 1.772 40.727 39.000 -0.076 0.000 1.473 20 F HN -0.217 nan 8.300 nan 0.000 0.561 21 P HA -0.169 nan 4.420 nan 0.000 0.221 21 P C 1.931 179.316 177.300 0.142 0.000 1.145 21 P CA 1.201 64.385 63.100 0.140 0.000 0.795 21 P CB 0.590 32.339 31.700 0.081 0.000 0.775 22 I N -0.556 120.096 120.570 0.137 0.000 2.850 22 I HA -0.211 3.965 4.170 0.010 0.000 0.266 22 I C 1.956 178.148 176.117 0.125 0.000 1.257 22 I CA 0.593 61.960 61.300 0.112 0.000 1.465 22 I CB -0.213 37.845 38.000 0.096 0.000 1.091 22 I HN -0.107 nan 8.210 nan 0.000 0.467 23 A N 0.462 123.385 122.820 0.173 0.000 2.032 23 A HA -0.228 4.098 4.320 0.010 0.000 0.221 23 A C 1.991 179.643 177.584 0.114 0.000 1.165 23 A CA 1.508 53.651 52.037 0.177 0.000 0.645 23 A CB -0.337 18.828 19.000 0.276 0.000 0.807 23 A HN 0.466 nan 8.150 nan 0.000 0.453 24 K N -0.158 120.297 120.400 0.091 0.000 2.493 24 K HA 0.234 4.560 4.320 0.010 0.000 0.207 24 K C 0.933 177.556 176.600 0.039 0.000 1.033 24 K CA 0.079 56.388 56.287 0.037 0.000 1.161 24 K CB 0.477 32.977 32.500 0.001 0.000 0.873 24 K HN 0.407 nan 8.250 nan 0.000 0.491 25 G N 0.801 109.636 108.800 0.058 0.000 2.570 25 G HA2 -0.031 3.935 3.960 0.010 0.000 0.276 25 G HA3 -0.031 3.935 3.960 0.010 0.000 0.276 25 G C 0.530 175.460 174.900 0.050 0.000 1.346 25 G CA -0.323 44.810 45.100 0.055 0.000 1.034 25 G HN 0.081 nan 8.290 nan 0.000 0.512 26 E N -0.552 119.680 120.200 0.053 0.000 2.442 26 E HA -0.000 4.355 4.350 0.010 0.000 0.195 26 E C 1.195 177.840 176.600 0.074 0.000 1.030 26 E CA 0.320 56.752 56.400 0.053 0.000 0.869 26 E CB 0.272 30.000 29.700 0.048 0.000 0.857 26 E HN 0.631 nan 8.360 nan 0.000 0.505 27 R N 0.246 120.802 120.500 0.094 0.000 2.593 27 R HA 0.261 4.607 4.340 0.010 0.000 0.258 27 R C -0.180 176.220 176.300 0.166 0.000 1.410 27 R CA -0.404 55.779 56.100 0.138 0.000 1.537 27 R CB 0.260 30.648 30.300 0.146 0.000 1.362 27 R HN -0.235 nan 8.270 nan 0.000 0.734 28 Q N 0.863 120.744 119.800 0.135 0.000 2.260 28 Q HA 0.431 4.777 4.340 0.010 0.000 0.238 28 Q C -0.419 175.671 176.000 0.150 0.000 0.948 28 Q CA -0.203 55.681 55.803 0.136 0.000 0.895 28 Q CB 2.097 30.890 28.738 0.091 0.000 1.218 28 Q HN 0.362 nan 8.270 nan 0.000 0.470 29 S N 1.728 117.512 115.700 0.140 0.000 2.599 29 S HA 0.639 5.115 4.470 0.010 0.000 0.294 29 S C -2.370 172.198 174.600 -0.054 0.000 1.094 29 S CA -1.124 57.098 58.200 0.037 0.000 0.931 29 S CB 2.092 65.327 63.200 0.060 0.000 1.093 29 S HN 0.437 nan 8.310 nan 0.000 0.488 30 P HA 0.468 nan 4.420 nan 0.000 0.279 30 P C -0.925 176.172 177.300 -0.339 0.000 1.282 30 P CA -0.426 62.292 63.100 -0.637 0.000 0.788 30 P CB 0.494 31.650 31.700 -0.906 0.000 1.139 31 V N -4.306 115.393 119.914 -0.357 0.000 3.078 31 V HA 0.536 4.661 4.120 0.010 0.000 0.311 31 V C -0.747 175.264 176.094 -0.137 0.000 1.138 31 V CA -1.134 61.026 62.300 -0.233 0.000 1.007 31 V CB 1.494 33.087 31.823 -0.384 0.000 1.045 31 V HN 0.401 nan 8.190 nan 0.000 0.432 32 D N 1.350 121.672 120.400 -0.129 0.000 2.351 32 D HA 0.377 5.023 4.640 0.010 0.000 0.251 32 D C -0.246 175.950 176.300 -0.173 0.000 1.137 32 D CA 0.009 53.944 54.000 -0.109 0.000 0.879 32 D CB 0.739 41.481 40.800 -0.095 0.000 1.181 32 D HN 0.635 nan 8.370 nan 0.000 0.448 33 I N 3.803 124.250 120.570 -0.205 0.000 2.287 33 I HA 0.106 4.281 4.170 0.010 0.000 0.290 33 I C 0.319 176.230 176.117 -0.344 0.000 1.069 33 I CA -0.417 60.662 61.300 -0.369 0.000 1.237 33 I CB 0.766 38.390 38.000 -0.626 0.000 1.418 33 I HN 0.359 nan 8.210 nan 0.000 0.481 34 D N 5.748 126.004 120.400 -0.241 0.000 2.374 34 D HA 0.014 4.660 4.640 0.010 0.000 0.240 34 D C 1.401 177.608 176.300 -0.155 0.000 1.229 34 D CA -0.047 53.864 54.000 -0.147 0.000 0.895 34 D CB 1.278 42.034 40.800 -0.073 0.000 1.046 34 D HN 0.651 nan 8.370 nan 0.000 0.498 35 T N 1.302 115.747 114.554 -0.182 0.000 2.915 35 T HA -0.158 4.198 4.350 0.010 0.000 0.269 35 T C 1.489 176.115 174.700 -0.123 0.000 1.071 35 T CA 0.923 62.938 62.100 -0.141 0.000 1.132 35 T CB -0.121 68.695 68.868 -0.085 0.000 0.878 35 T HN 0.478 nan 8.240 nan 0.000 0.479 36 H N 0.509 119.602 119.070 0.037 0.000 2.512 36 H HA 0.177 4.739 4.556 0.010 0.000 0.279 36 H C 1.963 177.303 175.328 0.020 0.000 0.999 36 H CA 1.319 57.389 56.048 0.037 0.000 1.283 36 H CB -0.011 29.765 29.762 0.023 0.000 1.421 36 H HN 0.427 nan 8.280 nan 0.000 0.554 37 T N 0.362 114.971 114.554 0.092 0.000 3.051 37 T HA 0.219 4.575 4.350 0.010 0.000 0.255 37 T C 1.131 175.851 174.700 0.034 0.000 1.085 37 T CA 0.256 62.385 62.100 0.049 0.000 1.109 37 T CB 0.028 68.907 68.868 0.018 0.000 0.921 37 T HN 0.309 nan 8.240 nan 0.000 0.488 38 A N 1.842 124.679 122.820 0.028 0.000 2.445 38 A HA 0.436 4.762 4.320 0.010 0.000 0.242 38 A C 0.272 177.892 177.584 0.061 0.000 1.075 38 A CA 0.017 52.089 52.037 0.057 0.000 0.777 38 A CB 0.214 19.287 19.000 0.122 0.000 1.013 38 A HN 0.307 nan 8.150 nan 0.000 0.493 39 K N 1.125 121.555 120.400 0.050 0.000 2.270 39 K HA 0.364 4.690 4.320 0.010 0.000 0.255 39 K C -1.189 175.412 176.600 0.001 0.000 0.936 39 K CA -0.669 55.636 56.287 0.031 0.000 0.809 39 K CB 1.096 33.609 32.500 0.022 0.000 1.131 39 K HN 0.683 nan 8.250 nan 0.000 0.427 40 Y N 2.787 123.013 120.300 -0.124 0.000 2.620 40 Y HA 0.006 4.561 4.550 0.009 0.000 0.330 40 Y C -0.485 175.355 175.900 -0.100 0.000 1.186 40 Y CA 0.377 58.372 58.100 -0.174 0.000 1.467 40 Y CB 0.571 38.929 38.460 -0.170 0.000 1.262 40 Y HN 0.520 nan 8.280 nan 0.000 0.550 41 D N 8.567 128.470 120.400 -0.827 0.000 2.454 41 D HA 0.306 4.952 4.640 0.010 0.000 0.247 41 D C -2.222 173.538 176.300 -0.900 0.000 1.129 41 D CA -2.484 51.130 54.000 -0.643 0.000 0.877 41 D CB 1.622 42.246 40.800 -0.293 0.000 1.082 41 D HN 0.332 nan 8.370 nan 0.000 0.537 42 P HA -0.077 nan 4.420 nan 0.000 0.231 42 P C 1.121 178.296 177.300 -0.207 0.000 1.158 42 P CA 0.586 63.418 63.100 -0.447 0.000 0.763 42 P CB 0.109 31.709 31.700 -0.167 0.000 0.805 43 S N -1.426 114.163 115.700 -0.184 0.000 2.522 43 S HA 0.012 4.488 4.470 0.010 0.000 0.227 43 S C 0.829 175.389 174.600 -0.067 0.000 0.986 43 S CA -0.042 58.103 58.200 -0.091 0.000 0.929 43 S CB -1.108 62.053 63.200 -0.066 0.000 0.769 43 S HN 0.046 nan 8.310 nan 0.000 0.529 44 L N 2.582 123.748 121.223 -0.095 0.000 2.416 44 L HA 0.257 4.603 4.340 0.010 0.000 0.272 44 L C 0.561 177.439 176.870 0.013 0.000 1.161 44 L CA -0.248 54.583 54.840 -0.014 0.000 0.845 44 L CB 0.502 42.558 42.059 -0.004 0.000 1.119 44 L HN 0.152 nan 8.230 nan 0.000 0.464 45 K N 3.296 123.718 120.400 0.036 0.000 2.090 45 K HA 0.410 4.736 4.320 0.010 0.000 0.250 45 K C -2.326 174.308 176.600 0.057 0.000 1.004 45 K CA -1.837 54.468 56.287 0.031 0.000 0.919 45 K CB 0.335 32.841 32.500 0.011 0.000 1.045 45 K HN 0.233 nan 8.250 nan 0.000 0.471 46 P HA -0.006 nan 4.420 nan 0.000 0.266 46 P C -0.491 176.828 177.300 0.032 0.000 1.195 46 P CA -0.359 62.773 63.100 0.053 0.000 0.768 46 P CB 0.312 32.025 31.700 0.021 0.000 0.838 47 L N 2.828 124.082 121.223 0.052 0.000 2.380 47 L HA 0.337 4.683 4.340 0.010 0.000 0.273 47 L C 0.204 177.015 176.870 -0.098 0.000 1.138 47 L CA 0.496 55.299 54.840 -0.062 0.000 0.832 47 L CB 0.500 42.491 42.059 -0.113 0.000 1.124 47 L HN 0.240 nan 8.230 nan 0.000 0.454 48 S N 4.301 119.914 115.700 -0.145 0.000 2.566 48 S HA 0.616 5.091 4.470 0.010 0.000 0.324 48 S C -1.027 173.438 174.600 -0.225 0.000 1.081 48 S CA -0.669 57.441 58.200 -0.149 0.000 1.105 48 S CB 0.649 63.783 63.200 -0.110 0.000 0.981 48 S HN 0.389 nan 8.310 nan 0.000 0.464 49 V N 4.991 124.739 119.914 -0.277 0.000 2.293 49 V HA 0.477 4.603 4.120 0.010 0.000 0.275 49 V C 0.236 176.075 176.094 -0.425 0.000 1.021 49 V CA -0.627 61.389 62.300 -0.474 0.000 0.815 49 V CB 0.954 32.424 31.823 -0.588 0.000 1.025 49 V HN 0.821 nan 8.190 nan 0.000 0.448 50 S N 4.642 120.161 115.700 -0.302 0.000 2.505 50 S HA 0.485 4.960 4.470 0.010 0.000 0.280 50 S C -0.206 174.456 174.600 0.104 0.000 1.197 50 S CA -0.404 57.736 58.200 -0.099 0.000 1.138 50 S CB 0.152 63.325 63.200 -0.046 0.000 1.010 50 S HN 0.581 nan 8.310 nan 0.000 0.480 51 Y N 2.519 122.800 120.300 -0.031 0.000 2.531 51 Y HA 0.195 4.752 4.550 0.012 0.000 0.249 51 Y C 1.847 177.743 175.900 -0.006 0.000 1.168 51 Y CA -0.969 57.116 58.100 -0.025 0.000 1.226 51 Y CB -0.009 38.432 38.460 -0.032 0.000 1.177 51 Y HN 0.713 nan 8.280 nan 0.000 0.527 52 D N -0.676 119.804 120.400 0.133 0.000 2.264 52 D HA -0.150 4.496 4.640 0.010 0.000 0.208 52 D C 0.697 177.039 176.300 0.070 0.000 0.966 52 D CA 1.015 55.062 54.000 0.078 0.000 0.864 52 D CB 0.167 40.992 40.800 0.042 0.000 0.933 52 D HN 0.244 nan 8.370 nan 0.000 0.499 53 Q N 0.408 120.254 119.800 0.078 0.000 2.204 53 Q HA 0.344 4.689 4.340 0.010 0.000 0.209 53 Q C 0.208 176.262 176.000 0.091 0.000 0.861 53 Q CA -0.251 55.593 55.803 0.069 0.000 0.971 53 Q CB 0.944 29.714 28.738 0.054 0.000 1.095 53 Q HN 0.323 nan 8.270 nan 0.000 0.486 54 A N 1.129 124.014 122.820 0.109 0.000 2.540 54 A HA 0.228 4.553 4.320 0.010 0.000 0.239 54 A C 0.101 177.827 177.584 0.236 0.000 1.061 54 A CA 0.524 52.656 52.037 0.158 0.000 0.758 54 A CB 0.233 19.303 19.000 0.117 0.000 0.991 54 A HN 0.098 nan 8.150 nan 0.000 0.502 55 T N 2.644 117.385 114.554 0.312 0.000 2.977 55 T HA 0.432 4.788 4.350 0.010 0.000 0.346 55 T C 0.276 175.062 174.700 0.144 0.000 1.140 55 T CA -0.047 62.172 62.100 0.198 0.000 1.040 55 T CB 0.392 69.332 68.868 0.120 0.000 1.046 55 T HN 0.931 nan 8.240 nan 0.000 0.494 56 S N 3.139 118.796 115.700 -0.071 0.000 2.592 56 S HA 0.518 4.994 4.470 0.010 0.000 0.271 56 S C 0.804 175.256 174.600 -0.246 0.000 1.326 56 S CA -0.779 57.090 58.200 -0.550 0.000 1.024 56 S CB 0.905 63.816 63.200 -0.482 0.000 0.921 56 S HN 0.591 nan 8.310 nan 0.000 0.527 57 L N 0.300 121.375 121.223 -0.247 0.000 2.663 57 L HA 0.492 4.838 4.340 0.010 0.000 0.218 57 L C 1.088 177.928 176.870 -0.050 0.000 1.043 57 L CA -0.006 54.773 54.840 -0.102 0.000 0.876 57 L CB 0.290 42.306 42.059 -0.071 0.000 1.263 57 L HN 0.732 nan 8.230 nan 0.000 0.486 58 R N -0.179 120.283 120.500 -0.064 0.000 2.692 58 R HA 0.528 4.874 4.340 0.010 0.000 0.269 58 R C -2.077 174.169 176.300 -0.091 0.000 1.030 58 R CA -0.555 55.529 56.100 -0.027 0.000 0.882 58 R CB 2.690 32.961 30.300 -0.049 0.000 1.250 58 R HN -0.036 nan 8.270 nan 0.000 0.465 59 I N 3.458 123.952 120.570 -0.127 0.000 2.509 59 I HA 0.477 4.652 4.170 0.010 0.000 0.293 59 I C -1.720 174.308 176.117 -0.148 0.000 1.020 59 I CA -1.117 60.034 61.300 -0.247 0.000 1.088 59 I CB 1.783 39.450 38.000 -0.555 0.000 1.267 59 I HN 0.558 nan 8.210 nan 0.000 0.430 60 L N 8.022 129.190 121.223 -0.092 0.000 2.410 60 L HA 0.516 4.862 4.340 0.010 0.000 0.270 60 L C -1.073 175.807 176.870 0.015 0.000 0.983 60 L CA -0.290 54.524 54.840 -0.044 0.000 0.822 60 L CB 1.656 43.689 42.059 -0.043 0.000 1.285 60 L HN 0.568 nan 8.230 nan 0.000 0.409 61 N N 2.887 121.598 118.700 0.018 0.000 2.406 61 N HA 0.138 4.883 4.740 0.010 0.000 0.251 61 N C -0.152 175.381 175.510 0.038 0.000 1.069 61 N CA -0.143 52.944 53.050 0.062 0.000 0.947 61 N CB 0.664 39.178 38.487 0.044 0.000 1.111 61 N HN 0.773 nan 8.380 nan 0.000 0.497 62 N N 2.974 121.699 118.700 0.042 0.000 2.235 62 N HA 0.162 4.907 4.740 0.010 0.000 0.209 62 N C 1.056 176.574 175.510 0.014 0.000 1.122 62 N CA 0.252 53.312 53.050 0.015 0.000 0.845 62 N CB 0.116 38.604 38.487 0.002 0.000 1.004 62 N HN 0.626 nan 8.380 nan 0.000 0.499 63 G N -1.248 107.585 108.800 0.055 0.000 2.225 63 G HA2 -0.301 3.664 3.960 0.010 0.000 0.254 63 G HA3 -0.301 3.664 3.960 0.010 0.000 0.254 63 G C 0.875 175.880 174.900 0.175 0.000 0.988 63 G CA 0.417 45.567 45.100 0.084 0.000 0.625 63 G HN 0.835 nan 8.290 nan 0.000 0.527 64 A N -0.952 121.951 122.820 0.139 0.000 2.070 64 A HA 0.934 5.259 4.320 0.010 0.000 0.202 64 A C 1.170 178.852 177.584 0.163 0.000 1.277 64 A CA 2.101 54.294 52.037 0.260 0.000 0.872 64 A CB 0.184 19.363 19.000 0.299 0.000 0.933 64 A HN 2.304 nan 8.150 nan 0.000 0.475 65 A N -1.249 121.607 122.820 0.061 0.000 2.506 65 A HA 0.627 4.953 4.320 0.010 0.000 0.305 65 A C -1.387 176.257 177.584 0.100 0.000 1.166 65 A CA -0.328 51.706 52.037 -0.005 0.000 0.638 65 A CB -0.170 18.720 19.000 -0.184 0.000 1.336 65 A HN 1.084 nan 8.150 nan 0.000 0.493 66 F N 0.072 120.099 119.950 0.128 0.000 2.469 66 F HA 0.829 5.349 4.527 -0.012 0.000 0.332 66 F C -0.582 175.211 175.800 -0.011 0.000 1.103 66 F CA -1.157 56.843 58.000 0.000 0.000 0.979 66 F CB 1.258 40.203 39.000 -0.093 0.000 1.137 66 F HN 0.273 nan 8.300 nan 0.000 0.463 67 N N 2.242 120.962 118.700 0.033 0.000 2.392 67 N HA 0.432 5.178 4.740 0.010 0.000 0.283 67 N C -1.230 174.177 175.510 -0.172 0.000 1.003 67 N CA -0.670 52.337 53.050 -0.070 0.000 0.892 67 N CB 2.333 40.785 38.487 -0.059 0.000 1.193 67 N HN 0.541 nan 8.380 nan 0.000 0.487 68 V N 2.340 121.997 119.914 -0.428 0.000 2.385 68 V HA 0.207 4.332 4.120 0.010 0.000 0.269 68 V C 0.407 176.259 176.094 -0.403 0.000 1.043 68 V CA -0.422 61.518 62.300 -0.600 0.000 0.906 68 V CB 0.325 31.454 31.823 -1.156 0.000 0.995 68 V HN 0.528 nan 8.190 nan 0.000 0.467 69 E N 3.998 124.016 120.200 -0.302 0.000 2.214 69 E HA 0.625 4.980 4.350 0.010 0.000 0.274 69 E C -1.324 175.097 176.600 -0.299 0.000 0.977 69 E CA -0.436 55.881 56.400 -0.139 0.000 0.827 69 E CB 1.859 31.502 29.700 -0.094 0.000 1.130 69 E HN 0.495 nan 8.360 nan 0.000 0.394 70 F N 0.533 120.478 119.950 -0.009 0.000 2.538 70 F HA 0.163 4.696 4.527 0.010 0.000 0.325 70 F C 0.262 176.088 175.800 0.043 0.000 1.066 70 F CA -1.114 56.901 58.000 0.026 0.000 0.946 70 F CB 1.241 40.253 39.000 0.019 0.000 1.199 70 F HN 0.302 nan 8.300 nan 0.000 0.473 71 D N 1.748 122.273 120.400 0.208 0.000 2.342 71 D HA 0.041 4.687 4.640 0.010 0.000 0.260 71 D C 0.034 176.454 176.300 0.200 0.000 1.278 71 D CA 0.031 54.130 54.000 0.165 0.000 0.910 71 D CB 0.257 41.128 40.800 0.119 0.000 1.079 71 D HN 0.514 nan 8.370 nan 0.000 0.496 72 D N 1.068 121.602 120.400 0.224 0.000 2.525 72 D HA -0.047 4.599 4.640 0.010 0.000 0.229 72 D C 0.828 177.304 176.300 0.293 0.000 1.202 72 D CA -0.201 53.963 54.000 0.273 0.000 0.828 72 D CB -0.342 40.735 40.800 0.463 0.000 1.008 72 D HN 0.201 nan 8.370 nan 0.000 0.493 73 S N -1.053 114.764 115.700 0.196 0.000 2.562 73 S HA 0.039 4.515 4.470 0.010 0.000 0.221 73 S C 0.669 175.348 174.600 0.132 0.000 0.975 73 S CA -0.034 58.267 58.200 0.168 0.000 0.918 73 S CB -0.083 63.185 63.200 0.114 0.000 0.772 73 S HN 0.308 nan 8.310 nan 0.000 0.531 74 Q N 0.016 119.879 119.800 0.105 0.000 2.501 74 Q HA 0.373 4.718 4.340 0.010 0.000 0.288 74 Q C -1.933 174.085 176.000 0.030 0.000 1.051 74 Q CA -0.976 54.865 55.803 0.063 0.000 0.788 74 Q CB 0.938 29.707 28.738 0.052 0.000 1.469 74 Q HN 0.051 nan 8.270 nan 0.000 0.416 75 D N 1.530 121.929 120.400 -0.000 0.000 2.383 75 D HA 0.103 4.748 4.640 0.010 0.000 0.245 75 D C 0.057 176.358 176.300 0.003 0.000 1.263 75 D CA 0.474 54.457 54.000 -0.029 0.000 0.936 75 D CB 0.670 41.443 40.800 -0.044 0.000 1.053 75 D HN 0.368 nan 8.370 nan 0.000 0.507 76 K N 0.471 120.882 120.400 0.018 0.000 2.474 76 K HA 0.302 4.628 4.320 0.010 0.000 0.202 76 K C 0.233 176.866 176.600 0.056 0.000 1.248 76 K CA -0.041 56.272 56.287 0.043 0.000 0.946 76 K CB 1.219 33.758 32.500 0.066 0.000 1.102 76 K HN 0.220 nan 8.250 nan 0.000 0.541 77 A N 1.741 124.588 122.820 0.045 0.000 2.446 77 A HA 0.558 4.883 4.320 0.010 0.000 0.282 77 A C -0.811 176.855 177.584 0.136 0.000 1.102 77 A CA -0.656 51.440 52.037 0.098 0.000 0.737 77 A CB 0.890 19.835 19.000 -0.093 0.000 1.212 77 A HN -0.010 nan 8.150 nan 0.000 0.434 78 V N 0.155 120.176 119.914 0.178 0.000 3.078 78 V HA 0.908 5.033 4.120 0.010 0.000 0.311 78 V C -1.211 174.891 176.094 0.013 0.000 1.138 78 V CA -0.996 61.359 62.300 0.093 0.000 1.007 78 V CB 1.732 33.549 31.823 -0.009 0.000 1.045 78 V HN 1.001 nan 8.190 nan 0.000 0.432 79 L N 2.385 123.546 121.223 -0.103 0.000 2.346 79 L HA 0.851 5.196 4.340 0.010 0.000 0.276 79 L C -0.297 176.466 176.870 -0.178 0.000 1.006 79 L CA 0.074 54.743 54.840 -0.285 0.000 0.817 79 L CB 1.494 43.149 42.059 -0.673 0.000 1.272 79 L HN 0.962 nan 8.230 nan 0.000 0.421 80 K N 2.809 123.102 120.400 -0.177 0.000 2.522 80 K HA 0.852 5.177 4.320 0.010 0.000 0.275 80 K C -0.417 176.102 176.600 -0.135 0.000 1.006 80 K CA -0.612 55.610 56.287 -0.108 0.000 0.890 80 K CB 1.810 34.269 32.500 -0.068 0.000 1.475 80 K HN 0.905 nan 8.250 nan 0.000 0.441 81 G N 0.052 108.798 108.800 -0.090 0.000 2.642 81 G HA2 0.117 4.083 3.960 0.010 0.000 0.231 81 G HA3 0.117 4.083 3.960 0.010 0.000 0.231 81 G C 0.479 175.319 174.900 -0.101 0.000 1.338 81 G CA -0.005 45.050 45.100 -0.076 0.000 0.883 81 G HN 1.354 nan 8.290 nan 0.000 0.570 82 G N -0.876 107.901 108.800 -0.039 0.000 2.591 82 G HA2 -0.062 3.904 3.960 0.010 0.000 0.298 82 G HA3 -0.062 3.904 3.960 0.010 0.000 0.298 82 G C -0.382 174.528 174.900 0.015 0.000 1.195 82 G CA 1.632 46.742 45.100 0.017 0.000 0.989 82 G HN 1.584 nan 8.290 nan 0.000 0.551 83 P HA 0.252 nan 4.420 nan 0.000 0.249 83 P C 0.705 177.975 177.300 -0.051 0.000 1.229 83 P CA 0.367 63.460 63.100 -0.011 0.000 0.788 83 P CB 0.032 31.730 31.700 -0.003 0.000 1.072 84 L N 0.611 121.774 121.223 -0.100 0.000 2.350 84 L HA 0.334 4.680 4.340 0.010 0.000 0.275 84 L C 0.248 177.129 176.870 0.019 0.000 1.099 84 L CA -0.460 54.332 54.840 -0.081 0.000 0.808 84 L CB 0.480 42.416 42.059 -0.205 0.000 1.149 84 L HN -0.257 nan 8.230 nan 0.000 0.442 85 D N 2.531 122.986 120.400 0.092 0.000 2.280 85 D HA 0.540 5.185 4.640 0.010 0.000 0.236 85 D C 0.521 176.878 176.300 0.096 0.000 1.082 85 D CA 0.435 54.476 54.000 0.069 0.000 0.834 85 D CB 1.788 42.617 40.800 0.047 0.000 1.100 85 D HN 0.775 nan 8.370 nan 0.000 0.486 86 G N 2.244 111.066 108.800 0.036 0.000 2.587 86 G HA2 -0.155 3.811 3.960 0.010 0.000 0.212 86 G HA3 -0.155 3.811 3.960 0.010 0.000 0.212 86 G C -0.577 174.342 174.900 0.031 0.000 1.327 86 G CA -0.720 44.371 45.100 -0.015 0.000 0.898 86 G HN 0.485 nan 8.290 nan 0.000 0.551 87 T N 0.665 115.172 114.554 -0.078 0.000 2.807 87 T HA 0.636 4.992 4.350 0.010 0.000 0.279 87 T C -1.296 173.300 174.700 -0.172 0.000 0.993 87 T CA -0.086 61.978 62.100 -0.060 0.000 0.970 87 T CB 1.325 70.124 68.868 -0.114 0.000 0.950 87 T HN 0.529 nan 8.240 nan 0.000 0.441 88 Y N 1.616 121.800 120.300 -0.194 0.000 2.341 88 Y HA 0.524 5.079 4.550 0.008 0.000 0.338 88 Y C 0.496 176.267 175.900 -0.215 0.000 0.965 88 Y CA -1.117 56.859 58.100 -0.208 0.000 1.108 88 Y CB 1.380 39.748 38.460 -0.153 0.000 1.180 88 Y HN 0.405 nan 8.280 nan 0.000 0.458 89 R N 3.113 123.411 120.500 -0.337 0.000 2.312 89 R HA 0.452 4.798 4.340 0.010 0.000 0.311 89 R C -1.016 175.177 176.300 -0.178 0.000 1.004 89 R CA -1.019 54.859 56.100 -0.371 0.000 0.902 89 R CB 0.734 30.512 30.300 -0.871 0.000 1.073 89 R HN 0.715 nan 8.270 nan 0.000 0.457 90 L N 5.747 126.951 121.223 -0.031 0.000 2.462 90 L HA 0.081 4.427 4.340 0.010 0.000 0.272 90 L C 0.463 177.276 176.870 -0.095 0.000 1.166 90 L CA 0.868 55.562 54.840 -0.242 0.000 0.880 90 L CB 0.658 42.428 42.059 -0.481 0.000 1.142 90 L HN 0.861 nan 8.230 nan 0.000 0.473 91 I N 2.476 123.058 120.570 0.021 0.000 3.718 91 I HA 0.166 4.342 4.170 0.010 0.000 0.297 91 I C -0.311 175.917 176.117 0.185 0.000 1.220 91 I CA 0.032 61.448 61.300 0.195 0.000 1.381 91 I CB 0.313 38.492 38.000 0.298 0.000 1.238 91 I HN 0.887 nan 8.210 nan 0.000 0.448 92 Q N 0.392 120.260 119.800 0.114 0.000 2.578 92 Q HA 0.391 4.736 4.340 0.010 0.000 0.284 92 Q C -1.203 174.889 176.000 0.153 0.000 0.960 92 Q CA -0.805 55.099 55.803 0.169 0.000 0.809 92 Q CB 1.363 30.142 28.738 0.069 0.000 1.462 92 Q HN 0.166 nan 8.270 nan 0.000 0.392 93 F N -1.173 118.859 119.950 0.137 0.000 2.611 93 F HA 0.936 5.473 4.527 0.016 0.000 0.324 93 F C -0.660 175.104 175.800 -0.060 0.000 1.061 93 F CA -0.629 57.341 58.000 -0.050 0.000 0.954 93 F CB 1.910 40.843 39.000 -0.112 0.000 1.301 93 F HN 0.884 nan 8.300 nan 0.000 0.482 94 H N -0.929 118.166 119.070 0.042 0.000 2.948 94 H HA 0.594 5.159 4.556 0.016 0.000 0.315 94 H C -2.304 172.777 175.328 -0.411 0.000 1.360 94 H CA -1.132 54.782 56.048 -0.224 0.000 1.125 94 H CB 1.562 31.199 29.762 -0.208 0.000 1.844 94 H HN 0.656 nan 8.280 nan 0.000 0.529 95 F N -0.060 119.782 119.950 -0.181 0.000 2.598 95 F HA 0.494 5.022 4.527 0.002 0.000 0.327 95 F C 0.263 176.017 175.800 -0.077 0.000 1.057 95 F CA -0.678 57.308 58.000 -0.023 0.000 0.957 95 F CB 1.813 40.885 39.000 0.119 0.000 1.278 95 F HN 0.408 nan 8.300 nan 0.000 0.484 96 H N -0.135 119.214 119.070 0.466 0.000 2.572 96 H HA 0.423 4.987 4.556 0.014 0.000 0.359 96 H C -1.450 174.189 175.328 0.517 0.000 1.134 96 H CA -0.924 55.298 56.048 0.291 0.000 1.187 96 H CB 2.281 32.179 29.762 0.227 0.000 1.597 96 H HN 0.823 nan 8.280 nan 0.000 0.524 97 W N 0.803 122.335 121.300 0.386 0.000 3.025 97 W HA 0.644 5.299 4.660 -0.009 0.000 0.343 97 W C -0.892 175.830 176.519 0.339 0.000 1.246 97 W CA -1.364 56.176 57.345 0.326 0.000 1.178 97 W CB 0.478 30.158 29.460 0.367 0.000 1.463 97 W HN 0.717 nan 8.180 nan 0.000 0.578 98 G N -0.118 108.968 108.800 0.477 0.000 2.521 98 G HA2 0.419 4.385 3.960 0.010 0.000 0.323 98 G HA3 0.419 4.385 3.960 0.010 0.000 0.323 98 G C 0.338 175.467 174.900 0.382 0.000 1.211 98 G CA -0.405 44.929 45.100 0.390 0.000 0.979 98 G HN 0.934 nan 8.290 nan 0.000 0.490 99 S N -1.235 114.645 115.700 0.301 0.000 2.496 99 S HA 0.242 4.718 4.470 0.010 0.000 0.224 99 S C 0.691 175.398 174.600 0.178 0.000 0.996 99 S CA 0.184 58.523 58.200 0.232 0.000 0.927 99 S CB -0.302 63.013 63.200 0.192 0.000 0.774 99 S HN 0.325 nan 8.310 nan 0.000 0.524 100 L N 0.291 121.612 121.223 0.163 0.000 2.409 100 L HA 0.472 4.818 4.340 0.010 0.000 0.255 100 L C -0.136 176.789 176.870 0.091 0.000 1.027 100 L CA -0.909 53.995 54.840 0.107 0.000 0.834 100 L CB 1.537 43.648 42.059 0.087 0.000 1.426 100 L HN -0.199 nan 8.230 nan 0.000 0.411 101 D N 1.004 121.437 120.400 0.056 0.000 2.264 101 D HA -0.075 4.571 4.640 0.010 0.000 0.208 101 D C 1.772 178.081 176.300 0.015 0.000 0.966 101 D CA 1.268 55.292 54.000 0.039 0.000 0.864 101 D CB 0.084 40.895 40.800 0.018 0.000 0.933 101 D HN 0.805 nan 8.370 nan 0.000 0.499 102 G N -0.087 108.715 108.800 0.003 0.000 2.776 102 G HA2 -0.077 3.889 3.960 0.010 0.000 0.209 102 G HA3 -0.077 3.889 3.960 0.010 0.000 0.209 102 G C 0.490 175.347 174.900 -0.071 0.000 1.145 102 G CA 0.201 45.281 45.100 -0.034 0.000 0.791 102 G HN 0.378 nan 8.290 nan 0.000 0.530 103 Q N -3.675 116.083 119.800 -0.069 0.000 2.575 103 Q HA 0.571 4.917 4.340 0.010 0.000 0.290 103 Q C 0.066 175.923 176.000 -0.238 0.000 0.963 103 Q CA -0.501 55.166 55.803 -0.227 0.000 0.783 103 Q CB 1.366 30.010 28.738 -0.157 0.000 1.467 103 Q HN 0.418 nan 8.270 nan 0.000 0.402 104 G N 0.470 108.876 108.800 -0.657 0.000 3.110 104 G HA2 -0.172 3.794 3.960 0.010 0.000 0.205 104 G HA3 -0.172 3.794 3.960 0.010 0.000 0.205 104 G C 0.086 174.817 174.900 -0.282 0.000 1.019 104 G CA 0.072 44.914 45.100 -0.429 0.000 0.826 104 G HN 1.131 nan 8.290 nan 0.000 0.481 105 S N 0.454 116.044 115.700 -0.185 0.000 2.593 105 S HA 0.576 5.052 4.470 0.010 0.000 0.269 105 S C 0.859 175.461 174.600 0.003 0.000 1.334 105 S CA 0.640 58.899 58.200 0.098 0.000 1.015 105 S CB 2.036 65.456 63.200 0.366 0.000 0.912 105 S HN 0.367 nan 8.310 nan 0.000 0.541 106 E N 0.851 121.158 120.200 0.179 0.000 2.065 106 E HA 0.033 4.388 4.350 0.010 0.000 0.191 106 E C -0.056 176.536 176.600 -0.014 0.000 0.960 106 E CA 0.442 56.901 56.400 0.097 0.000 0.824 106 E CB -0.243 29.473 29.700 0.025 0.000 0.793 106 E HN 0.786 nan 8.360 nan 0.000 0.459 107 H N 0.699 119.874 119.070 0.175 0.000 2.757 107 H HA 0.099 4.660 4.556 0.009 0.000 0.370 107 H C 0.143 175.621 175.328 0.251 0.000 1.172 107 H CA 0.579 56.739 56.048 0.187 0.000 1.426 107 H CB 0.775 30.682 29.762 0.242 0.000 1.438 107 H HN 0.062 nan 8.280 nan 0.000 0.612 108 T N -1.285 113.394 114.554 0.208 0.000 2.916 108 T HA 0.622 4.978 4.350 0.010 0.000 0.292 108 T C -0.879 173.802 174.700 -0.031 0.000 1.055 108 T CA -1.031 61.091 62.100 0.036 0.000 1.009 108 T CB 1.274 70.115 68.868 -0.046 0.000 1.118 108 T HN 0.280 nan 8.240 nan 0.000 0.497 109 V N 2.282 122.118 119.914 -0.129 0.000 2.376 109 V HA 0.347 4.473 4.120 0.010 0.000 0.287 109 V C -0.512 175.495 176.094 -0.146 0.000 1.015 109 V CA -0.682 61.514 62.300 -0.175 0.000 0.834 109 V CB 0.847 32.594 31.823 -0.126 0.000 1.001 109 V HN 1.112 nan 8.190 nan 0.000 0.428 110 D N 4.780 125.096 120.400 -0.140 0.000 2.701 110 D HA -0.192 4.454 4.640 0.010 0.000 0.235 110 D C 1.089 177.340 176.300 -0.082 0.000 1.155 110 D CA 1.039 54.988 54.000 -0.085 0.000 0.649 110 D CB -0.431 40.341 40.800 -0.047 0.000 1.050 110 D HN 0.828 nan 8.370 nan 0.000 0.425 111 K N -2.761 117.583 120.400 -0.093 0.000 3.553 111 K HA -0.253 4.073 4.320 0.010 0.000 0.303 111 K C 0.569 177.098 176.600 -0.119 0.000 1.327 111 K CA 1.231 57.466 56.287 -0.086 0.000 0.983 111 K CB -1.365 31.098 32.500 -0.062 0.000 1.275 111 K HN 0.568 nan 8.250 nan 0.000 0.453 112 K N 2.622 122.925 120.400 -0.162 0.000 2.379 112 K HA 0.090 4.416 4.320 0.010 0.000 0.284 112 K C -0.424 176.001 176.600 -0.293 0.000 1.044 112 K CA 0.245 56.382 56.287 -0.249 0.000 0.974 112 K CB 0.442 32.737 32.500 -0.341 0.000 0.962 112 K HN -0.005 nan 8.250 nan 0.000 0.474 113 K N 3.766 123.995 120.400 -0.285 0.000 2.201 113 K HA 0.159 4.485 4.320 0.010 0.000 0.278 113 K C -0.798 175.614 176.600 -0.313 0.000 1.027 113 K CA -0.523 55.607 56.287 -0.262 0.000 0.909 113 K CB 0.797 33.129 32.500 -0.280 0.000 1.062 113 K HN 0.393 nan 8.250 nan 0.000 0.465 114 Y N 0.074 120.268 120.300 -0.177 0.000 2.392 114 Y HA 0.151 4.707 4.550 0.009 0.000 0.323 114 Y C 1.467 177.351 175.900 -0.027 0.000 1.291 114 Y CA -0.143 57.908 58.100 -0.082 0.000 1.345 114 Y CB 1.044 39.499 38.460 -0.008 0.000 1.320 114 Y HN 0.731 nan 8.280 nan 0.000 0.518 115 A N 0.965 123.914 122.820 0.214 0.000 2.015 115 A HA 0.337 4.663 4.320 0.010 0.000 0.219 115 A C 0.775 178.498 177.584 0.232 0.000 1.163 115 A CA 1.624 53.755 52.037 0.156 0.000 0.646 115 A CB -0.549 18.525 19.000 0.124 0.000 0.806 115 A HN 0.762 nan 8.150 nan 0.000 0.448 116 A N -1.808 121.202 122.820 0.316 0.000 2.540 116 A HA 0.656 4.982 4.320 0.010 0.000 0.291 116 A C -1.029 176.818 177.584 0.439 0.000 1.083 116 A CA -0.151 52.140 52.037 0.423 0.000 0.650 116 A CB 0.680 19.971 19.000 0.484 0.000 1.292 116 A HN 0.247 nan 8.150 nan 0.000 0.435 117 E N -0.034 120.441 120.200 0.459 0.000 2.304 117 E HA 0.503 4.859 4.350 0.010 0.000 0.277 117 E C -2.089 174.624 176.600 0.189 0.000 0.898 117 E CA -0.659 55.922 56.400 0.302 0.000 0.764 117 E CB 1.785 31.648 29.700 0.272 0.000 1.216 117 E HN 0.815 nan 8.360 nan 0.000 0.419 118 L N 4.658 125.915 121.223 0.056 0.000 2.289 118 L HA 0.419 4.765 4.340 0.010 0.000 0.285 118 L C -1.456 175.333 176.870 -0.135 0.000 1.049 118 L CA -0.083 54.580 54.840 -0.294 0.000 0.804 118 L CB 0.902 42.786 42.059 -0.292 0.000 1.195 118 L HN 0.620 nan 8.230 nan 0.000 0.428 119 H N 5.755 124.653 119.070 -0.286 0.000 2.638 119 H HA 0.438 4.999 4.556 0.009 0.000 0.317 119 H C -0.986 174.200 175.328 -0.235 0.000 1.006 119 H CA -0.870 55.064 56.048 -0.191 0.000 1.222 119 H CB 1.229 30.880 29.762 -0.186 0.000 1.419 119 H HN 0.494 nan 8.280 nan 0.000 0.489 120 L N 4.647 125.886 121.223 0.026 0.000 2.255 120 L HA 0.241 4.587 4.340 0.010 0.000 0.289 120 L C -0.366 176.439 176.870 -0.108 0.000 1.046 120 L CA -0.634 54.195 54.840 -0.019 0.000 0.816 120 L CB 1.014 43.117 42.059 0.073 0.000 1.197 120 L HN 0.364 nan 8.230 nan 0.000 0.427 121 V N 2.984 122.800 119.914 -0.164 0.000 2.407 121 V HA 0.379 4.505 4.120 0.010 0.000 0.278 121 V C -0.493 175.493 176.094 -0.179 0.000 1.037 121 V CA -0.637 61.632 62.300 -0.053 0.000 0.900 121 V CB 0.938 32.846 31.823 0.141 0.000 0.983 121 V HN 0.648 nan 8.190 nan 0.000 0.459 122 H N 3.365 122.525 119.070 0.149 0.000 2.768 122 H HA 0.646 5.210 4.556 0.012 0.000 0.371 122 H C -0.804 174.738 175.328 0.356 0.000 1.151 122 H CA -0.689 55.464 56.048 0.175 0.000 1.165 122 H CB 1.598 31.410 29.762 0.082 0.000 1.722 122 H HN 0.782 nan 8.280 nan 0.000 0.543 123 W N 1.146 122.664 121.300 0.363 0.000 2.761 123 W HA 0.449 5.114 4.660 0.008 0.000 0.340 123 W C -0.767 175.762 176.519 0.016 0.000 1.072 123 W CA -0.900 56.589 57.345 0.239 0.000 1.215 123 W CB 1.023 30.619 29.460 0.228 0.000 1.420 123 W HN 0.448 nan 8.180 nan 0.000 0.519 124 N N 2.811 121.502 118.700 -0.014 0.000 2.431 124 N HA 0.041 4.787 4.740 0.010 0.000 0.265 124 N C 0.472 175.869 175.510 -0.188 0.000 1.184 124 N CA 0.430 53.097 53.050 -0.639 0.000 0.943 124 N CB 0.988 39.129 38.487 -0.577 0.000 1.080 124 N HN 0.527 nan 8.380 nan 0.000 0.477 128 Y N 1.645 121.992 120.300 0.078 0.000 2.457 128 Y HA 0.350 4.905 4.550 0.009 0.000 0.263 128 Y C 1.828 177.769 175.900 0.069 0.000 1.164 128 Y CA 0.538 58.672 58.100 0.056 0.000 1.274 128 Y CB 0.988 39.459 38.460 0.018 0.000 1.097 128 Y HN 0.442 nan 8.280 nan 0.000 0.523 129 G N 0.683 109.654 108.800 0.285 0.000 2.507 129 G HA2 -0.363 3.603 3.960 0.010 0.000 0.240 129 G HA3 -0.363 3.603 3.960 0.010 0.000 0.240 129 G C -0.012 174.887 174.900 -0.002 0.000 1.119 129 G CA 0.859 46.084 45.100 0.208 0.000 0.664 129 G HN 0.525 nan 8.290 nan 0.000 0.516 130 D N -2.207 118.000 120.400 -0.322 0.000 2.615 130 D HA 0.554 5.200 4.640 0.010 0.000 0.267 130 D C 0.552 176.327 176.300 -0.875 0.000 1.236 130 D CA -0.304 53.193 54.000 -0.838 0.000 0.839 130 D CB -0.053 40.524 40.800 -0.371 0.000 1.380 130 D HN 0.242 nan 8.370 nan 0.000 0.433 131 F N 0.878 120.117 119.950 -1.186 0.000 2.134 131 F HA 0.094 4.630 4.527 0.015 0.000 0.299 131 F C 2.074 177.679 175.800 -0.324 0.000 1.097 131 F CA 2.321 59.887 58.000 -0.723 0.000 1.264 131 F CB -0.259 38.404 39.000 -0.562 0.000 1.001 131 F HN 0.510 nan 8.300 nan 0.000 0.479 132 G N 0.229 108.956 108.800 -0.123 0.000 2.422 132 G HA2 -0.194 3.772 3.960 0.010 0.000 0.218 132 G HA3 -0.194 3.772 3.960 0.010 0.000 0.218 132 G C 1.724 176.512 174.900 -0.187 0.000 1.140 132 G CA 0.475 45.512 45.100 -0.106 0.000 0.775 132 G HN 0.162 nan 8.290 nan 0.000 0.545 133 K N 0.897 121.188 120.400 -0.183 0.000 2.103 133 K HA 0.159 4.485 4.320 0.010 0.000 0.204 133 K C 2.848 179.297 176.600 -0.252 0.000 1.052 133 K CA 0.977 57.165 56.287 -0.165 0.000 0.945 133 K CB -0.632 31.820 32.500 -0.079 0.000 0.722 133 K HN 0.240 nan 8.250 nan 0.000 0.443 134 A N 1.461 124.142 122.820 -0.231 0.000 1.940 134 A HA -0.128 4.198 4.320 0.010 0.000 0.219 134 A C 2.085 179.464 177.584 -0.342 0.000 1.176 134 A CA 1.856 53.759 52.037 -0.223 0.000 0.631 134 A CB -0.712 18.279 19.000 -0.014 0.000 0.814 134 A HN 0.164 nan 8.150 nan 0.000 0.446 135 V N -2.641 117.018 119.914 -0.425 0.000 3.592 135 V HA 0.002 4.128 4.120 0.010 0.000 0.272 135 V C 1.119 177.069 176.094 -0.240 0.000 1.228 135 V CA 1.269 63.356 62.300 -0.354 0.000 1.173 135 V CB -1.030 30.536 31.823 -0.429 0.000 0.873 135 V HN 0.611 nan 8.190 nan 0.000 0.476 136 Q N 0.252 119.899 119.800 -0.256 0.000 2.280 136 Q HA 0.280 4.626 4.340 0.010 0.000 0.201 136 Q C -0.187 175.667 176.000 -0.245 0.000 0.890 136 Q CA 0.020 55.699 55.803 -0.208 0.000 0.947 136 Q CB 0.440 29.067 28.738 -0.185 0.000 1.081 136 Q HN 0.659 nan 8.270 nan 0.000 0.502 137 Q N 0.135 119.750 119.800 -0.309 0.000 2.365 137 Q HA 0.242 4.588 4.340 0.010 0.000 0.269 137 Q C -2.099 173.810 176.000 -0.152 0.000 1.061 137 Q CA -2.261 53.342 55.803 -0.333 0.000 0.816 137 Q CB 1.474 29.753 28.738 -0.764 0.000 1.325 137 Q HN -0.115 nan 8.270 nan 0.000 0.446 138 P HA -0.107 nan 4.420 nan 0.000 0.223 138 P C 0.092 177.415 177.300 0.039 0.000 1.151 138 P CA 1.181 64.277 63.100 -0.006 0.000 0.787 138 P CB 0.344 32.053 31.700 0.015 0.000 0.788 139 D N -1.434 119.020 120.400 0.089 0.000 2.772 139 D HA 0.163 4.808 4.640 0.010 0.000 0.272 139 D C 1.477 177.951 176.300 0.291 0.000 1.314 139 D CA -0.579 53.533 54.000 0.186 0.000 0.835 139 D CB -0.872 40.060 40.800 0.219 0.000 1.080 139 D HN 0.001 nan 8.370 nan 0.000 0.482 140 G N 0.098 108.993 108.800 0.159 0.000 2.430 140 G HA2 0.143 4.109 3.960 0.010 0.000 0.216 140 G HA3 0.143 4.109 3.960 0.010 0.000 0.216 140 G C 0.594 175.652 174.900 0.263 0.000 1.146 140 G CA 0.246 45.446 45.100 0.167 0.000 0.793 140 G HN 0.298 nan 8.290 nan 0.000 0.537 141 L N -0.274 121.095 121.223 0.244 0.000 2.354 141 L HA 0.757 5.103 4.340 0.010 0.000 0.264 141 L C -0.674 176.267 176.870 0.118 0.000 1.008 141 L CA -1.148 53.837 54.840 0.241 0.000 0.819 141 L CB 2.483 44.571 42.059 0.048 0.000 1.339 141 L HN 0.034 nan 8.230 nan 0.000 0.420 142 A N 1.826 124.651 122.820 0.008 0.000 2.381 142 A HA 0.766 5.091 4.320 0.010 0.000 0.299 142 A C -1.212 176.234 177.584 -0.230 0.000 1.049 142 A CA -0.451 51.368 52.037 -0.365 0.000 0.715 142 A CB 1.721 20.225 19.000 -0.826 0.000 1.222 142 A HN 0.333 nan 8.150 nan 0.000 0.428 143 V N 3.150 122.769 119.914 -0.491 0.000 2.409 143 V HA 0.400 4.526 4.120 0.010 0.000 0.291 143 V C -0.557 175.342 176.094 -0.326 0.000 1.020 143 V CA -0.511 61.487 62.300 -0.503 0.000 0.848 143 V CB 1.349 32.475 31.823 -1.161 0.000 0.990 143 V HN 0.812 nan 8.190 nan 0.000 0.430 144 L N 5.257 126.448 121.223 -0.052 0.000 2.260 144 L HA 0.787 5.133 4.340 0.010 0.000 0.289 144 L C 0.578 177.508 176.870 0.100 0.000 1.057 144 L CA 0.421 55.263 54.840 0.002 0.000 0.811 144 L CB 0.704 42.787 42.059 0.040 0.000 1.184 144 L HN 0.710 nan 8.230 nan 0.000 0.429 145 G N 6.336 115.225 108.800 0.149 0.000 2.356 145 G HA2 0.652 4.618 3.960 0.010 0.000 0.322 145 G HA3 0.652 4.618 3.960 0.010 0.000 0.322 145 G C -0.946 173.918 174.900 -0.060 0.000 1.125 145 G CA -0.452 44.766 45.100 0.196 0.000 0.885 145 G HN 0.599 nan 8.290 nan 0.000 0.467 146 I N 1.563 122.073 120.570 -0.101 0.000 2.512 146 I HA 0.280 4.456 4.170 0.010 0.000 0.287 146 I C -0.838 175.185 176.117 -0.157 0.000 1.069 146 I CA -0.656 60.556 61.300 -0.147 0.000 1.056 146 I CB 2.090 40.074 38.000 -0.028 0.000 1.229 146 I HN 0.246 nan 8.210 nan 0.000 0.429 147 F N 5.812 125.731 119.950 -0.051 0.000 2.418 147 F HA 0.345 4.877 4.527 0.009 0.000 0.341 147 F C 0.007 175.746 175.800 -0.102 0.000 1.120 147 F CA -0.261 57.614 58.000 -0.209 0.000 1.232 147 F CB 0.488 38.989 39.000 -0.831 0.000 1.175 147 F HN 0.149 nan 8.300 nan 0.000 0.569 148 L N 3.122 124.483 121.223 0.230 0.000 2.341 148 L HA 0.435 4.781 4.340 0.010 0.000 0.278 148 L C -0.254 176.767 176.870 0.252 0.000 1.005 148 L CA -0.794 54.173 54.840 0.211 0.000 0.818 148 L CB 1.656 43.855 42.059 0.234 0.000 1.259 148 L HN 0.593 nan 8.230 nan 0.000 0.418 149 K N 1.816 122.345 120.400 0.215 0.000 2.221 149 K HA 0.832 5.158 4.320 0.010 0.000 0.243 149 K C -1.194 175.467 176.600 0.103 0.000 0.968 149 K CA -0.906 55.511 56.287 0.217 0.000 0.846 149 K CB 2.033 34.684 32.500 0.252 0.000 1.141 149 K HN 0.176 nan 8.250 nan 0.000 0.434 150 V N 1.536 121.489 119.914 0.066 0.000 2.407 150 V HA 0.535 4.660 4.120 0.010 0.000 0.278 150 V C 0.401 176.506 176.094 0.018 0.000 1.037 150 V CA 0.484 62.795 62.300 0.018 0.000 0.900 150 V CB 0.507 32.329 31.823 -0.000 0.000 0.983 150 V HN 1.117 nan 8.190 nan 0.000 0.459 151 G N 3.477 112.282 108.800 0.008 0.000 3.074 151 G HA2 0.201 4.166 3.960 0.010 0.000 0.127 151 G HA3 0.201 4.166 3.960 0.010 0.000 0.127 151 G C -0.208 174.692 174.900 0.001 0.000 1.216 151 G CA -0.114 44.991 45.100 0.009 0.000 1.390 151 G HN 0.532 nan 8.290 nan 0.000 0.676 152 S N 0.939 116.644 115.700 0.007 0.000 2.585 152 S HA 0.569 5.045 4.470 0.010 0.000 0.273 152 S C 0.725 175.326 174.600 0.001 0.000 1.339 152 S CA 0.207 58.410 58.200 0.004 0.000 1.028 152 S CB 1.199 64.404 63.200 0.010 0.000 0.906 152 S HN 1.161 nan 8.310 nan 0.000 0.528 153 A N 1.923 124.741 122.820 -0.003 0.000 2.445 153 A HA 0.359 4.685 4.320 0.010 0.000 0.242 153 A C 0.214 177.806 177.584 0.014 0.000 1.075 153 A CA -0.124 51.910 52.037 -0.005 0.000 0.777 153 A CB 0.022 19.019 19.000 -0.006 0.000 1.013 153 A HN 0.582 nan 8.150 nan 0.000 0.493 154 K N 2.586 123.000 120.400 0.022 0.000 2.268 154 K HA 0.432 4.757 4.320 0.010 0.000 0.276 154 K C -2.256 174.384 176.600 0.066 0.000 1.080 154 K CA -2.132 54.186 56.287 0.051 0.000 0.910 154 K CB 0.975 33.519 32.500 0.074 0.000 1.163 154 K HN 0.294 nan 8.250 nan 0.000 0.465 155 P HA -0.103 nan 4.420 nan 0.000 0.216 155 P C 0.800 178.164 177.300 0.107 0.000 1.150 155 P CA 1.077 64.217 63.100 0.067 0.000 0.837 155 P CB 0.302 32.029 31.700 0.046 0.000 0.786 156 G N -0.918 107.954 108.800 0.120 0.000 2.776 156 G HA2 -0.140 3.825 3.960 0.010 0.000 0.209 156 G HA3 -0.140 3.825 3.960 0.010 0.000 0.209 156 G C 1.230 176.331 174.900 0.336 0.000 1.145 156 G CA 0.045 45.247 45.100 0.170 0.000 0.791 156 G HN 0.214 nan 8.290 nan 0.000 0.530 157 L N -0.181 121.211 121.223 0.281 0.000 2.375 157 L HA 0.265 4.611 4.340 0.010 0.000 0.215 157 L C 2.492 179.520 176.870 0.264 0.000 1.108 157 L CA 1.085 56.119 54.840 0.323 0.000 0.830 157 L CB 0.028 42.211 42.059 0.207 0.000 0.959 157 L HN 0.203 nan 8.230 nan 0.000 0.457 158 Q N 0.138 120.059 119.800 0.201 0.000 2.124 158 Q HA -0.202 4.144 4.340 0.010 0.000 0.202 158 Q C 2.078 178.181 176.000 0.171 0.000 0.977 158 Q CA 1.753 57.636 55.803 0.134 0.000 0.850 158 Q CB -0.072 28.722 28.738 0.093 0.000 0.901 158 Q HN 0.441 nan 8.270 nan 0.000 0.429 159 K N -0.935 119.632 120.400 0.279 0.000 2.147 159 K HA -0.096 4.230 4.320 0.010 0.000 0.205 159 K C 1.921 178.726 176.600 0.342 0.000 1.049 159 K CA 1.293 57.772 56.287 0.320 0.000 0.936 159 K CB -0.028 32.722 32.500 0.416 0.000 0.722 159 K HN 0.090 nan 8.250 nan 0.000 0.446 160 V N 0.814 120.887 119.914 0.266 0.000 2.307 160 V HA -0.216 3.909 4.120 0.010 0.000 0.245 160 V C 2.259 178.266 176.094 -0.146 0.000 1.045 160 V CA 1.437 63.714 62.300 -0.039 0.000 1.024 160 V CB -0.288 31.555 31.823 0.033 0.000 0.651 160 V HN 0.066 nan 8.190 nan 0.000 0.449 161 V N 0.264 120.166 119.914 -0.021 0.000 2.332 161 V HA -0.273 3.853 4.120 0.010 0.000 0.248 161 V C 2.185 178.226 176.094 -0.088 0.000 1.055 161 V CA 2.241 64.504 62.300 -0.062 0.000 1.038 161 V CB -0.677 31.132 31.823 -0.023 0.000 0.651 161 V HN 0.563 nan 8.190 nan 0.000 0.450 162 D N -0.795 119.592 120.400 -0.022 0.000 2.312 162 D HA -0.072 4.574 4.640 0.010 0.000 0.211 162 D C 1.795 178.072 176.300 -0.039 0.000 0.964 162 D CA 0.780 54.771 54.000 -0.016 0.000 0.877 162 D CB 0.229 41.048 40.800 0.033 0.000 0.924 162 D HN 0.355 nan 8.370 nan 0.000 0.515 163 V N 0.449 120.317 119.914 -0.077 0.000 3.608 163 V HA 0.035 4.160 4.120 0.010 0.000 0.269 163 V C 1.970 177.934 176.094 -0.216 0.000 1.245 163 V CA 0.277 62.510 62.300 -0.111 0.000 1.138 163 V CB -0.095 31.683 31.823 -0.076 0.000 0.841 163 V HN 0.134 nan 8.190 nan 0.000 0.451 164 L N 0.853 121.908 121.223 -0.280 0.000 2.131 164 L HA -0.130 4.215 4.340 0.010 0.000 0.210 164 L C 2.410 179.163 176.870 -0.195 0.000 1.092 164 L CA 1.886 56.526 54.840 -0.333 0.000 0.759 164 L CB -0.772 41.053 42.059 -0.389 0.000 0.903 164 L HN 0.526 nan 8.230 nan 0.000 0.435 165 D N -0.500 119.820 120.400 -0.133 0.000 2.309 165 D HA -0.182 4.464 4.640 0.010 0.000 0.212 165 D C 1.914 178.169 176.300 -0.074 0.000 0.968 165 D CA 1.416 55.364 54.000 -0.086 0.000 0.882 165 D CB -0.113 40.651 40.800 -0.059 0.000 0.918 165 D HN 0.396 nan 8.370 nan 0.000 0.503 166 S N 0.305 115.952 115.700 -0.088 0.000 2.548 166 S HA 0.050 4.526 4.470 0.010 0.000 0.215 166 S C 1.486 176.040 174.600 -0.076 0.000 0.976 166 S CA -0.325 57.834 58.200 -0.068 0.000 0.908 166 S CB -0.745 62.421 63.200 -0.056 0.000 0.781 166 S HN 0.498 nan 8.310 nan 0.000 0.519 167 I N -1.978 118.530 120.570 -0.104 0.000 3.061 167 I HA 0.526 4.702 4.170 0.010 0.000 0.341 167 I C 0.920 176.996 176.117 -0.069 0.000 1.457 167 I CA -0.775 60.472 61.300 -0.089 0.000 0.921 167 I CB 0.550 38.475 38.000 -0.124 0.000 1.845 167 I HN -0.060 nan 8.210 nan 0.000 0.535 168 K N 1.599 121.968 120.400 -0.051 0.000 2.097 168 K HA -0.042 4.284 4.320 0.010 0.000 0.206 168 K C 0.701 177.298 176.600 -0.005 0.000 1.049 168 K CA 1.868 58.135 56.287 -0.032 0.000 0.933 168 K CB 0.118 32.604 32.500 -0.024 0.000 0.717 168 K HN 0.718 nan 8.250 nan 0.000 0.442 169 T N -1.542 113.012 114.554 -0.001 0.000 2.932 169 T HA 0.248 4.604 4.350 0.010 0.000 0.289 169 T C -0.667 174.044 174.700 0.018 0.000 1.039 169 T CA -1.109 61.001 62.100 0.016 0.000 1.024 169 T CB 1.895 70.770 68.868 0.012 0.000 1.090 169 T HN 0.057 nan 8.240 nan 0.000 0.496 170 K N 0.196 120.615 120.400 0.032 0.000 2.511 170 K HA 0.293 4.619 4.320 0.010 0.000 0.280 170 K C 1.395 177.998 176.600 0.006 0.000 1.008 170 K CA 1.362 57.664 56.287 0.025 0.000 1.050 170 K CB -0.624 31.892 32.500 0.026 0.000 0.889 170 K HN 1.142 nan 8.250 nan 0.000 0.484 171 G N 3.110 111.910 108.800 0.000 0.000 2.195 171 G HA2 -0.250 3.715 3.960 0.010 0.000 0.246 171 G HA3 -0.250 3.715 3.960 0.010 0.000 0.246 171 G C -0.309 174.583 174.900 -0.013 0.000 0.984 171 G CA 0.086 45.180 45.100 -0.009 0.000 0.633 171 G HN 0.598 nan 8.290 nan 0.000 0.525 172 K N 1.153 121.545 120.400 -0.013 0.000 2.218 172 K HA 0.565 4.891 4.320 0.010 0.000 0.276 172 K C 0.347 176.928 176.600 -0.033 0.000 1.022 172 K CA 0.462 56.735 56.287 -0.023 0.000 0.946 172 K CB 1.445 33.930 32.500 -0.026 0.000 1.000 172 K HN 0.521 nan 8.250 nan 0.000 0.468 173 S N 0.218 115.896 115.700 -0.037 0.000 2.599 173 S HA 0.842 5.318 4.470 0.010 0.000 0.287 173 S C -1.188 173.385 174.600 -0.046 0.000 1.105 173 S CA -0.940 57.232 58.200 -0.047 0.000 0.899 173 S CB 2.166 65.342 63.200 -0.039 0.000 1.100 173 S HN 0.671 nan 8.310 nan 0.000 0.482 174 A N 0.854 123.644 122.820 -0.050 0.000 2.572 174 A HA 0.645 4.971 4.320 0.010 0.000 0.295 174 A C -0.915 176.678 177.584 0.015 0.000 1.072 174 A CA -0.711 51.313 52.037 -0.022 0.000 0.691 174 A CB 1.264 20.245 19.000 -0.031 0.000 1.291 174 A HN 0.935 nan 8.150 nan 0.000 0.404 175 D N 0.202 120.623 120.400 0.035 0.000 2.488 175 D HA 0.167 4.813 4.640 0.010 0.000 0.238 175 D C -1.301 175.097 176.300 0.162 0.000 1.138 175 D CA 0.921 54.955 54.000 0.057 0.000 0.873 175 D CB 0.297 41.113 40.800 0.028 0.000 1.183 175 D HN 0.322 nan 8.370 nan 0.000 0.458 176 F N 2.940 122.838 119.950 -0.087 0.000 2.664 176 F HA 0.087 4.626 4.527 0.021 0.000 0.353 176 F C -0.128 175.627 175.800 -0.076 0.000 1.498 176 F CA -0.499 57.445 58.000 -0.093 0.000 1.109 176 F CB 0.402 39.306 39.000 -0.159 0.000 1.728 176 F HN 0.142 nan 8.300 nan 0.000 0.580 177 T N -1.500 112.963 114.554 -0.152 0.000 2.882 177 T HA 0.258 4.614 4.350 0.010 0.000 0.287 177 T C 0.620 175.210 174.700 -0.184 0.000 1.014 177 T CA -0.339 61.678 62.100 -0.138 0.000 1.049 177 T CB 1.088 69.913 68.868 -0.072 0.000 1.001 177 T HN 0.406 nan 8.240 nan 0.000 0.525 178 N N -0.625 118.015 118.700 -0.099 0.000 2.747 178 N HA -0.175 4.570 4.740 0.010 0.000 0.249 178 N C -0.850 174.618 175.510 -0.070 0.000 1.107 178 N CA 0.422 53.431 53.050 -0.068 0.000 0.707 178 N CB -1.551 36.894 38.487 -0.070 0.000 1.054 178 N HN 0.741 nan 8.380 nan 0.000 0.555 179 F N 1.822 121.649 119.950 -0.203 0.000 2.404 179 F HA 0.337 4.874 4.527 0.018 0.000 0.345 179 F C 0.360 176.228 175.800 0.112 0.000 1.110 179 F CA -0.847 57.088 58.000 -0.107 0.000 1.130 179 F CB 0.858 39.756 39.000 -0.169 0.000 1.129 179 F HN -0.124 nan 8.300 nan 0.000 0.500 180 D N 8.308 128.211 120.400 -0.829 0.000 2.412 180 D HA 0.279 4.925 4.640 0.010 0.000 0.224 180 D C -1.847 174.139 176.300 -0.522 0.000 1.093 180 D CA -2.423 51.313 54.000 -0.441 0.000 0.850 180 D CB 1.657 42.288 40.800 -0.281 0.000 1.046 180 D HN 0.292 nan 8.370 nan 0.000 0.507 181 P HA -0.034 nan 4.420 nan 0.000 0.234 181 P C 1.040 178.400 177.300 0.099 0.000 1.167 181 P CA 0.257 63.417 63.100 0.101 0.000 0.763 181 P CB 0.417 32.154 31.700 0.062 0.000 0.835 182 R N -0.089 120.468 120.500 0.094 0.000 2.193 182 R HA -0.029 4.317 4.340 0.010 0.000 0.229 182 R C 2.369 178.690 176.300 0.035 0.000 1.110 182 R CA 1.311 57.471 56.100 0.100 0.000 0.988 182 R CB -0.979 29.358 30.300 0.062 0.000 0.871 182 R HN 0.238 nan 8.270 nan 0.000 0.458 183 G N 0.129 108.921 108.800 -0.013 0.000 2.848 183 G HA2 -0.064 3.901 3.960 0.010 0.000 0.208 183 G HA3 -0.064 3.901 3.960 0.010 0.000 0.208 183 G C 1.057 176.004 174.900 0.080 0.000 1.152 183 G CA 0.050 45.157 45.100 0.012 0.000 0.789 183 G HN 0.178 nan 8.290 nan 0.000 0.531 184 L N -0.029 121.248 121.223 0.091 0.000 2.693 184 L HA 0.411 4.757 4.340 0.010 0.000 0.235 184 L C 0.274 177.184 176.870 0.067 0.000 1.127 184 L CA -0.126 54.778 54.840 0.105 0.000 0.914 184 L CB 0.213 42.316 42.059 0.073 0.000 1.193 184 L HN 0.048 nan 8.230 nan 0.000 0.502 185 L N 1.568 122.821 121.223 0.050 0.000 2.322 185 L HA 0.451 4.797 4.340 0.010 0.000 0.279 185 L C -1.919 174.960 176.870 0.015 0.000 1.036 185 L CA -1.811 53.044 54.840 0.025 0.000 0.807 185 L CB 1.217 43.280 42.059 0.006 0.000 1.226 185 L HN -0.148 nan 8.230 nan 0.000 0.433 186 P HA 0.156 nan 4.420 nan 0.000 0.279 186 P C 0.041 177.331 177.300 -0.016 0.000 1.282 186 P CA -0.436 62.665 63.100 0.001 0.000 0.788 186 P CB 1.100 32.799 31.700 -0.002 0.000 1.139 187 E N -0.572 119.616 120.200 -0.020 0.000 2.031 187 E HA -0.083 4.273 4.350 0.010 0.000 0.193 187 E C 0.872 177.446 176.600 -0.043 0.000 0.994 187 E CA 1.114 57.497 56.400 -0.029 0.000 0.800 187 E CB -0.219 29.465 29.700 -0.028 0.000 0.752 187 E HN 0.345 nan 8.360 nan 0.000 0.447 188 S N -0.244 115.422 115.700 -0.057 0.000 2.562 188 S HA 0.216 4.692 4.470 0.010 0.000 0.275 188 S C 0.438 174.997 174.600 -0.068 0.000 1.281 188 S CA -0.530 57.624 58.200 -0.077 0.000 1.045 188 S CB 0.680 63.807 63.200 -0.121 0.000 0.962 188 S HN 0.155 nan 8.310 nan 0.000 0.503 189 L N 2.813 124.006 121.223 -0.049 0.000 2.741 189 L HA 0.288 4.634 4.340 0.010 0.000 0.237 189 L C -0.119 176.786 176.870 0.059 0.000 1.178 189 L CA -0.293 54.544 54.840 -0.005 0.000 0.973 189 L CB -0.080 41.979 42.059 0.001 0.000 1.255 189 L HN 0.543 nan 8.230 nan 0.000 0.498 190 D N 1.298 121.653 120.400 -0.074 0.000 2.488 190 D HA 0.159 4.805 4.640 0.010 0.000 0.238 190 D C -0.433 175.790 176.300 -0.128 0.000 1.138 190 D CA 0.817 54.718 54.000 -0.165 0.000 0.873 190 D CB 0.594 41.072 40.800 -0.535 0.000 1.183 190 D HN 0.131 nan 8.370 nan 0.000 0.458 191 Y N -1.314 118.940 120.300 -0.077 0.000 2.638 191 Y HA 0.601 5.157 4.550 0.010 0.000 0.335 191 Y C -1.481 174.389 175.900 -0.050 0.000 1.155 191 Y CA -1.490 56.554 58.100 -0.093 0.000 1.046 191 Y CB 0.982 39.437 38.460 -0.008 0.000 1.303 191 Y HN 0.228 nan 8.280 nan 0.000 0.460 192 W N 0.883 122.443 121.300 0.433 0.000 2.570 192 W HA 0.641 5.306 4.660 0.008 0.000 0.337 192 W C -0.686 176.078 176.519 0.408 0.000 1.067 192 W CA -0.739 56.802 57.345 0.326 0.000 1.229 192 W CB 2.257 31.875 29.460 0.262 0.000 1.355 192 W HN 0.721 nan 8.180 nan 0.000 0.555 193 T N 2.426 117.327 114.554 0.577 0.000 2.933 193 T HA 0.646 5.002 4.350 0.010 0.000 0.305 193 T C -1.680 173.272 174.700 0.420 0.000 1.092 193 T CA -0.236 62.120 62.100 0.428 0.000 1.008 193 T CB 1.332 70.406 68.868 0.342 0.000 1.102 193 T HN 0.335 nan 8.240 nan 0.000 0.469 194 Y N 1.991 122.426 120.300 0.224 0.000 2.656 194 Y HA 0.790 5.346 4.550 0.009 0.000 0.334 194 Y C -3.272 172.758 175.900 0.217 0.000 1.179 194 Y CA -2.496 55.714 58.100 0.184 0.000 1.050 194 Y CB 0.726 39.278 38.460 0.154 0.000 1.308 194 Y HN 0.400 nan 8.280 nan 0.000 0.456 195 P HA 0.542 nan 4.420 nan 0.000 0.292 195 P C -0.505 176.896 177.300 0.168 0.000 1.287 195 P CA 0.342 63.485 63.100 0.072 0.000 0.800 195 P CB 2.023 33.795 31.700 0.120 0.000 0.945 196 G N 1.604 110.508 108.800 0.174 0.000 2.827 196 G HA2 0.606 4.571 3.960 0.010 0.000 0.202 196 G HA3 0.606 4.571 3.960 0.010 0.000 0.202 196 G C -1.020 174.065 174.900 0.307 0.000 1.185 196 G CA -0.271 45.039 45.100 0.349 0.000 0.920 196 G HN 0.670 nan 8.290 nan 0.000 0.550 197 S N -1.243 114.723 115.700 0.443 0.000 2.697 197 S HA 0.725 5.201 4.470 0.010 0.000 0.289 197 S C -0.393 174.436 174.600 0.383 0.000 1.149 197 S CA -0.755 57.623 58.200 0.297 0.000 0.850 197 S CB 1.130 64.450 63.200 0.200 0.000 1.151 197 S HN 0.670 nan 8.310 nan 0.000 0.491 198 L N 1.477 122.826 121.223 0.209 0.000 2.506 198 L HA 0.211 4.557 4.340 0.010 0.000 0.281 198 L C 1.701 178.706 176.870 0.225 0.000 1.228 198 L CA 0.216 55.182 54.840 0.210 0.000 0.850 198 L CB 0.320 42.424 42.059 0.075 0.000 1.110 198 L HN 1.094 nan 8.230 nan 0.000 0.496 199 T N -3.715 111.007 114.554 0.280 0.000 3.069 199 T HA 0.105 4.460 4.350 0.010 0.000 0.252 199 T C 0.484 175.301 174.700 0.194 0.000 1.053 199 T CA 0.058 62.311 62.100 0.255 0.000 0.964 199 T CB -0.156 68.879 68.868 0.278 0.000 1.005 199 T HN 0.724 nan 8.240 nan 0.000 0.532 200 T N -0.634 113.894 114.554 -0.043 0.000 2.924 200 T HA 0.638 4.993 4.350 0.010 0.000 0.291 200 T C -3.343 170.800 174.700 -0.928 0.000 1.045 200 T CA -2.549 59.194 62.100 -0.594 0.000 1.015 200 T CB 1.509 70.132 68.868 -0.409 0.000 1.103 200 T HN -0.234 nan 8.240 nan 0.000 0.496 201 P HA 0.092 nan 4.420 nan 0.000 0.261 201 P C -1.752 174.938 177.300 -1.017 0.000 1.173 201 P CA -0.757 61.269 63.100 -1.790 0.000 0.760 201 P CB 0.033 30.014 31.700 -2.865 0.000 0.783 202 P HA 0.146 nan 4.420 nan 0.000 0.257 202 P C 0.147 177.232 177.300 -0.358 0.000 1.325 202 P CA 0.060 62.787 63.100 -0.623 0.000 0.850 202 P CB 0.019 31.624 31.700 -0.158 0.000 1.324 203 L N -2.508 118.519 121.223 -0.327 0.000 4.040 203 L HA -0.202 4.144 4.340 0.010 0.000 0.410 203 L C 0.224 177.081 176.870 -0.022 0.000 1.187 203 L CA 0.101 54.863 54.840 -0.130 0.000 0.956 203 L CB -2.183 39.820 42.059 -0.092 0.000 2.022 203 L HN 0.102 nan 8.230 nan 0.000 0.897 204 L N 0.763 121.970 121.223 -0.028 0.000 2.456 204 L HA 0.078 4.424 4.340 0.010 0.000 0.272 204 L C 1.190 178.074 176.870 0.022 0.000 1.189 204 L CA 0.305 55.141 54.840 -0.007 0.000 0.846 204 L CB 0.365 42.400 42.059 -0.040 0.000 1.111 204 L HN 0.145 nan 8.230 nan 0.000 0.475 205 E N 2.531 122.748 120.200 0.028 0.000 1.964 205 E HA 0.095 4.451 4.350 0.010 0.000 0.264 205 E C 0.135 176.748 176.600 0.023 0.000 1.120 205 E CA -0.235 56.195 56.400 0.050 0.000 1.061 205 E CB 0.189 29.924 29.700 0.059 0.000 1.190 205 E HN 0.738 nan 8.360 nan 0.000 0.459 206 C N -0.933 118.372 119.300 0.009 0.000 3.911 206 C HA 0.359 4.825 4.460 0.010 0.000 0.318 206 C C 0.423 175.400 174.990 -0.023 0.000 1.643 206 C CA -0.606 58.399 59.018 -0.022 0.000 1.845 206 C CB -0.808 26.887 27.740 -0.074 0.000 2.981 206 C HN 0.181 nan 8.230 nan 0.000 0.656 207 V N 2.500 122.390 119.914 -0.041 0.000 2.398 207 V HA 0.439 4.565 4.120 0.010 0.000 0.286 207 V C 0.151 176.126 176.094 -0.198 0.000 1.026 207 V CA 0.429 62.618 62.300 -0.184 0.000 0.868 207 V CB 1.610 33.211 31.823 -0.371 0.000 0.982 207 V HN 0.434 nan 8.190 nan 0.000 0.443 208 T N 4.856 119.259 114.554 -0.251 0.000 2.727 208 T HA 0.260 4.616 4.350 0.010 0.000 0.298 208 T C -0.449 174.014 174.700 -0.395 0.000 0.942 208 T CA 0.005 61.952 62.100 -0.255 0.000 0.997 208 T CB -0.004 68.723 68.868 -0.235 0.000 0.917 208 T HN 0.571 nan 8.240 nan 0.000 0.487 209 W N 3.649 124.727 121.300 -0.370 0.000 2.316 209 W HA 0.547 5.210 4.660 0.006 0.000 0.311 209 W C 0.006 176.381 176.519 -0.241 0.000 1.217 209 W CA -0.745 56.383 57.345 -0.361 0.000 1.199 209 W CB 0.553 29.620 29.460 -0.655 0.000 1.202 209 W HN 0.458 nan 8.180 nan 0.000 0.528 210 I N 4.669 125.266 120.570 0.045 0.000 2.448 210 I HA 0.226 4.402 4.170 0.010 0.000 0.281 210 I C -0.854 175.323 176.117 0.101 0.000 1.027 210 I CA -0.883 60.410 61.300 -0.012 0.000 1.111 210 I CB 1.011 38.821 38.000 -0.317 0.000 1.236 210 I HN -0.089 nan 8.210 nan 0.000 0.452 211 V N 6.984 127.034 119.914 0.227 0.000 2.357 211 V HA 0.385 4.511 4.120 0.010 0.000 0.284 211 V C 0.319 176.564 176.094 0.250 0.000 1.018 211 V CA -0.605 61.795 62.300 0.167 0.000 0.841 211 V CB 1.796 33.693 31.823 0.124 0.000 0.991 211 V HN 0.503 nan 8.190 nan 0.000 0.437 212 L N 4.338 125.612 121.223 0.085 0.000 2.426 212 L HA 0.263 4.609 4.340 0.010 0.000 0.271 212 L C 1.682 178.612 176.870 0.100 0.000 1.169 212 L CA 0.012 54.887 54.840 0.059 0.000 0.836 212 L CB 0.583 42.642 42.059 -0.001 0.000 1.112 212 L HN 0.720 nan 8.230 nan 0.000 0.465 213 K N 2.357 122.667 120.400 -0.150 0.000 2.103 213 K HA -0.075 4.251 4.320 0.010 0.000 0.204 213 K C 0.671 177.284 176.600 0.021 0.000 1.052 213 K CA 0.860 57.023 56.287 -0.207 0.000 0.945 213 K CB 0.250 32.280 32.500 -0.783 0.000 0.722 213 K HN 0.617 nan 8.250 nan 0.000 0.443 214 E N 2.487 122.661 120.200 -0.043 0.000 2.152 214 E HA 0.152 4.508 4.350 0.010 0.000 0.285 214 E C -2.362 174.268 176.600 0.050 0.000 1.043 214 E CA -2.773 53.624 56.400 -0.004 0.000 0.839 214 E CB 0.972 30.641 29.700 -0.051 0.000 1.069 214 E HN 0.135 nan 8.360 nan 0.000 0.399 215 P HA 0.105 nan 4.420 nan 0.000 0.274 215 P C -0.194 177.142 177.300 0.061 0.000 1.246 215 P CA -0.159 62.971 63.100 0.050 0.000 0.795 215 P CB 0.592 32.299 31.700 0.011 0.000 1.006 216 I N -2.272 118.342 120.570 0.074 0.000 2.488 216 I HA 0.477 4.653 4.170 0.010 0.000 0.299 216 I C -0.186 175.982 176.117 0.086 0.000 0.984 216 I CA -0.585 60.761 61.300 0.077 0.000 1.250 216 I CB 1.325 39.380 38.000 0.090 0.000 1.389 216 I HN 0.047 nan 8.210 nan 0.000 0.488 217 S N 4.354 120.096 115.700 0.069 0.000 2.480 217 S HA 0.621 5.096 4.470 0.010 0.000 0.286 217 S C -0.104 174.520 174.600 0.039 0.000 1.180 217 S CA -0.686 57.549 58.200 0.058 0.000 1.075 217 S CB 1.516 64.743 63.200 0.045 0.000 0.996 217 S HN 0.635 nan 8.310 nan 0.000 0.487 218 V N 0.793 120.716 119.914 0.016 0.000 3.074 218 V HA 0.896 5.021 4.120 0.010 0.000 0.314 218 V C 0.057 176.120 176.094 -0.052 0.000 1.117 218 V CA -1.130 61.151 62.300 -0.032 0.000 1.014 218 V CB 1.627 33.394 31.823 -0.094 0.000 1.057 218 V HN 0.827 nan 8.190 nan 0.000 0.438 219 S N 0.878 116.532 115.700 -0.076 0.000 2.632 219 S HA 0.338 4.814 4.470 0.010 0.000 0.271 219 S C 1.337 175.874 174.600 -0.104 0.000 1.260 219 S CA 0.129 58.287 58.200 -0.070 0.000 1.010 219 S CB 1.204 64.371 63.200 -0.056 0.000 0.965 219 S HN 1.800 nan 8.310 nan 0.000 0.534 220 S N 1.203 116.858 115.700 -0.076 0.000 2.370 220 S HA -0.204 4.272 4.470 0.010 0.000 0.226 220 S C 1.352 175.887 174.600 -0.107 0.000 1.033 220 S CA 1.446 59.598 58.200 -0.080 0.000 1.011 220 S CB -0.929 62.243 63.200 -0.047 0.000 0.852 220 S HN 0.813 nan 8.310 nan 0.000 0.457 221 E N 1.659 121.803 120.200 -0.093 0.000 2.153 221 E HA -0.086 4.270 4.350 0.010 0.000 0.194 221 E C 2.371 178.882 176.600 -0.150 0.000 0.988 221 E CA 1.278 57.620 56.400 -0.098 0.000 0.811 221 E CB -0.362 29.298 29.700 -0.067 0.000 0.746 221 E HN 0.682 nan 8.360 nan 0.000 0.466 222 Q N -0.032 119.653 119.800 -0.192 0.000 2.020 222 Q HA -0.120 4.226 4.340 0.010 0.000 0.202 222 Q C 2.359 178.033 176.000 -0.542 0.000 0.982 222 Q CA 1.481 57.106 55.803 -0.297 0.000 0.838 222 Q CB -0.264 28.312 28.738 -0.270 0.000 0.899 222 Q HN 0.233 nan 8.270 nan 0.000 0.423 223 V N 0.797 120.373 119.914 -0.562 0.000 2.626 223 V HA -0.180 3.946 4.120 0.010 0.000 0.252 223 V C 1.950 177.793 176.094 -0.419 0.000 1.067 223 V CA 1.121 62.974 62.300 -0.746 0.000 1.081 223 V CB -0.231 31.306 31.823 -0.476 0.000 0.686 223 V HN 0.329 nan 8.190 nan 0.000 0.468 224 L N -0.353 120.728 121.223 -0.236 0.000 2.079 224 L HA -0.218 4.128 4.340 0.010 0.000 0.210 224 L C 2.582 179.389 176.870 -0.106 0.000 1.081 224 L CA 1.965 56.733 54.840 -0.120 0.000 0.752 224 L CB -0.472 41.543 42.059 -0.075 0.000 0.896 224 L HN 0.270 nan 8.230 nan 0.000 0.433 225 K N -0.966 119.347 120.400 -0.144 0.000 2.148 225 K HA -0.120 4.206 4.320 0.010 0.000 0.204 225 K C 1.952 178.525 176.600 -0.045 0.000 1.050 225 K CA 1.008 57.242 56.287 -0.089 0.000 0.942 225 K CB -0.082 32.362 32.500 -0.093 0.000 0.724 225 K HN 0.034 nan 8.250 nan 0.000 0.446 226 F N 1.373 121.074 119.950 -0.415 0.000 2.120 226 F HA -0.174 4.366 4.527 0.021 0.000 0.300 226 F C 1.824 177.419 175.800 -0.342 0.000 1.095 226 F CA 1.331 58.921 58.000 -0.683 0.000 1.249 226 F CB -0.588 37.535 39.000 -1.461 0.000 0.995 226 F HN -0.020 nan 8.300 nan 0.000 0.480 227 R N 0.109 120.630 120.500 0.035 0.000 2.323 227 R HA -0.040 4.305 4.340 0.010 0.000 0.198 227 R C 1.632 178.011 176.300 0.132 0.000 0.988 227 R CA 0.368 56.601 56.100 0.223 0.000 1.041 227 R CB -0.168 30.240 30.300 0.179 0.000 0.926 227 R HN 0.295 nan 8.270 nan 0.000 0.476 228 K N 0.345 120.782 120.400 0.061 0.000 2.400 228 K HA 0.116 4.442 4.320 0.010 0.000 0.194 228 K C 0.529 177.145 176.600 0.025 0.000 1.033 228 K CA 0.098 56.403 56.287 0.030 0.000 1.021 228 K CB 0.261 32.759 32.500 -0.003 0.000 0.808 228 K HN 0.071 nan 8.250 nan 0.000 0.505 229 L N 1.303 122.554 121.223 0.047 0.000 2.474 229 L HA 0.004 4.349 4.340 0.010 0.000 0.259 229 L C 0.123 176.999 176.870 0.009 0.000 1.232 229 L CA 0.196 55.061 54.840 0.040 0.000 0.821 229 L CB 0.226 42.356 42.059 0.118 0.000 1.108 229 L HN 0.145 nan 8.230 nan 0.000 0.495 230 N N -0.549 118.149 118.700 -0.003 0.000 2.269 230 N HA 0.262 5.008 4.740 0.010 0.000 0.304 230 N C -0.097 175.425 175.510 0.020 0.000 1.072 230 N CA -0.701 52.348 53.050 -0.001 0.000 0.802 230 N CB 1.681 40.191 38.487 0.039 0.000 1.348 230 N HN 0.348 nan 8.380 nan 0.000 0.484 231 F N 0.559 120.544 119.950 0.058 0.000 2.259 231 F HA -0.035 4.477 4.527 -0.025 0.000 0.298 231 F C 1.585 177.383 175.800 -0.002 0.000 1.088 231 F CA 0.322 58.337 58.000 0.025 0.000 1.358 231 F CB -0.234 38.780 39.000 0.023 0.000 1.040 231 F HN 0.484 nan 8.300 nan 0.000 0.505 232 N N 0.663 119.477 118.700 0.191 0.000 2.445 232 N HA 0.194 4.940 4.740 0.010 0.000 0.264 232 N C 0.564 176.109 175.510 0.057 0.000 1.227 232 N CA 0.128 53.235 53.050 0.095 0.000 0.963 232 N CB 0.636 39.169 38.487 0.077 0.000 1.188 232 N HN 0.081 nan 8.380 nan 0.000 0.491 233 G N -0.644 108.173 108.800 0.029 0.000 2.636 233 G HA2 0.037 4.003 3.960 0.010 0.000 0.246 233 G HA3 0.037 4.003 3.960 0.010 0.000 0.246 233 G C -0.195 174.714 174.900 0.015 0.000 1.216 233 G CA -0.457 44.653 45.100 0.016 0.000 0.854 233 G HN 0.763 nan 8.290 nan 0.000 0.572 234 E N -0.466 119.739 120.200 0.008 0.000 2.442 234 E HA 0.311 4.666 4.350 0.010 0.000 0.262 234 E C 1.373 177.977 176.600 0.005 0.000 1.004 234 E CA 0.787 57.190 56.400 0.006 0.000 0.928 234 E CB 0.032 29.733 29.700 0.001 0.000 0.937 234 E HN 1.085 nan 8.360 nan 0.000 0.446 235 G N 3.276 112.080 108.800 0.006 0.000 2.162 235 G HA2 -0.301 3.664 3.960 0.010 0.000 0.260 235 G HA3 -0.301 3.664 3.960 0.010 0.000 0.260 235 G C -0.096 174.808 174.900 0.007 0.000 0.976 235 G CA 0.587 45.691 45.100 0.006 0.000 0.655 235 G HN 0.599 nan 8.290 nan 0.000 0.533 236 E N 0.453 120.660 120.200 0.012 0.000 2.232 236 E HA 0.478 4.834 4.350 0.010 0.000 0.265 236 E C -2.340 174.272 176.600 0.021 0.000 1.001 236 E CA -2.141 54.267 56.400 0.014 0.000 0.870 236 E CB 0.935 30.644 29.700 0.015 0.000 1.175 236 E HN 0.094 nan 8.360 nan 0.000 0.407 237 P HA -0.066 nan 4.420 nan 0.000 0.265 237 P C -0.835 176.491 177.300 0.044 0.000 1.193 237 P CA 0.306 63.424 63.100 0.029 0.000 0.765 237 P CB 0.384 32.100 31.700 0.027 0.000 0.823 238 E N 2.580 122.807 120.200 0.046 0.000 2.290 238 E HA 0.064 4.420 4.350 0.010 0.000 0.277 238 E C -0.652 175.998 176.600 0.082 0.000 1.035 238 E CA -0.239 56.196 56.400 0.058 0.000 0.873 238 E CB 0.348 30.076 29.700 0.046 0.000 1.029 238 E HN 0.372 nan 8.360 nan 0.000 0.419 239 E N 4.904 125.175 120.200 0.119 0.000 2.182 239 E HA 0.240 4.596 4.350 0.010 0.000 0.258 239 E C -0.621 176.081 176.600 0.170 0.000 0.879 239 E CA -0.490 56.019 56.400 0.181 0.000 0.754 239 E CB 1.364 31.216 29.700 0.254 0.000 1.162 239 E HN 0.467 nan 8.360 nan 0.000 0.419 240 L N 2.956 124.246 121.223 0.111 0.000 2.490 240 L HA 0.130 4.476 4.340 0.010 0.000 0.274 240 L C 0.620 177.381 176.870 -0.182 0.000 1.201 240 L CA 0.173 55.026 54.840 0.020 0.000 0.869 240 L CB 0.277 42.373 42.059 0.062 0.000 1.123 240 L HN 0.556 nan 8.230 nan 0.000 0.484 241 M N 6.103 125.451 119.600 -0.420 0.000 2.557 241 M HA 0.336 4.822 4.480 0.010 0.000 0.328 241 M C -0.820 175.276 176.300 -0.339 0.000 1.423 241 M CA -0.319 54.359 55.300 -1.036 0.000 1.418 241 M CB -0.126 32.117 32.600 -0.594 0.000 1.381 241 M HN 0.458 nan 8.290 nan 0.000 0.467 242 V N 1.014 120.723 119.914 -0.340 0.000 3.049 242 V HA 0.556 4.682 4.120 0.010 0.000 0.309 242 V C -0.446 175.631 176.094 -0.027 0.000 1.148 242 V CA -0.927 61.344 62.300 -0.048 0.000 0.990 242 V CB 1.959 33.883 31.823 0.169 0.000 1.039 242 V HN 0.745 nan 8.190 nan 0.000 0.430 243 D N 2.307 122.724 120.400 0.029 0.000 2.699 243 D HA -0.154 4.491 4.640 0.010 0.000 0.239 243 D C 0.322 176.441 176.300 -0.302 0.000 1.136 243 D CA 1.376 55.431 54.000 0.093 0.000 0.668 243 D CB -0.858 40.002 40.800 0.101 0.000 1.060 243 D HN 1.084 nan 8.370 nan 0.000 0.429 244 N N 0.346 118.780 118.700 -0.443 0.000 2.802 244 N HA 0.036 4.781 4.740 0.010 0.000 0.288 244 N C -0.099 175.107 175.510 -0.506 0.000 1.268 244 N CA -0.537 51.869 53.050 -1.072 0.000 1.035 244 N CB -0.455 37.552 38.487 -0.799 0.000 1.353 244 N HN 0.443 nan 8.380 nan 0.000 0.522 245 W N -0.492 120.674 121.300 -0.224 0.000 2.736 245 W HA 0.531 5.195 4.660 0.008 0.000 0.335 245 W C -0.482 176.176 176.519 0.231 0.000 1.059 245 W CA -1.119 56.273 57.345 0.077 0.000 1.226 245 W CB 0.693 30.189 29.460 0.060 0.000 1.416 245 W HN -0.148 nan 8.180 nan 0.000 0.505 246 R N 4.401 125.134 120.500 0.388 0.000 2.308 246 R HA 0.352 4.698 4.340 0.010 0.000 0.305 246 R C -2.029 174.414 176.300 0.239 0.000 1.053 246 R CA -1.390 54.819 56.100 0.182 0.000 0.957 246 R CB 1.255 31.676 30.300 0.201 0.000 1.022 246 R HN 0.200 nan 8.270 nan 0.000 0.461 247 P HA 0.068 nan 4.420 nan 0.000 0.274 247 P C -0.963 176.382 177.300 0.075 0.000 1.256 247 P CA -0.344 62.902 63.100 0.242 0.000 0.795 247 P CB 0.565 32.345 31.700 0.133 0.000 1.038 248 A N 1.638 124.488 122.820 0.050 0.000 2.540 248 A HA 0.111 4.437 4.320 0.010 0.000 0.239 248 A C 0.480 178.040 177.584 -0.041 0.000 1.061 248 A CA 0.264 52.280 52.037 -0.036 0.000 0.758 248 A CB -0.463 18.514 19.000 -0.040 0.000 0.991 248 A HN 0.439 nan 8.150 nan 0.000 0.502 249 Q N 0.876 120.639 119.800 -0.061 0.000 2.297 249 Q HA 0.478 4.823 4.340 0.010 0.000 0.269 249 Q C -2.555 173.416 176.000 -0.049 0.000 1.051 249 Q CA -2.076 53.700 55.803 -0.044 0.000 0.869 249 Q CB 0.385 29.111 28.738 -0.020 0.000 1.346 249 Q HN 0.480 nan 8.270 nan 0.000 0.457 250 P HA -0.019 nan 4.420 nan 0.000 0.264 250 P C 0.540 177.820 177.300 -0.034 0.000 1.193 250 P CA -0.090 62.989 63.100 -0.035 0.000 0.763 250 P CB 0.485 32.171 31.700 -0.024 0.000 0.810 251 L N 3.928 125.121 121.223 -0.050 0.000 2.141 251 L HA -0.110 4.236 4.340 0.010 0.000 0.209 251 L C 1.030 177.894 176.870 -0.011 0.000 1.094 251 L CA 1.576 56.383 54.840 -0.054 0.000 0.763 251 L CB -0.761 41.252 42.059 -0.077 0.000 0.908 251 L HN 0.426 nan 8.230 nan 0.000 0.437 252 K N -1.137 119.259 120.400 -0.006 0.000 1.987 252 K HA -0.361 3.964 4.320 0.010 0.000 0.206 252 K C 0.328 176.937 176.600 0.015 0.000 1.587 252 K CA 1.572 57.864 56.287 0.008 0.000 0.589 252 K CB -1.296 31.217 32.500 0.021 0.000 0.682 252 K HN 0.319 nan 8.250 nan 0.000 0.876 253 N N 2.182 120.899 118.700 0.028 0.000 3.331 253 N HA 0.097 4.843 4.740 0.010 0.000 0.303 253 N C -1.124 174.414 175.510 0.047 0.000 1.326 253 N CA 0.125 53.193 53.050 0.031 0.000 1.207 253 N CB 0.079 38.584 38.487 0.031 0.000 1.477 253 N HN 0.225 nan 8.380 nan 0.000 0.541 254 R N 0.308 120.835 120.500 0.045 0.000 2.795 254 R HA 0.401 4.747 4.340 0.010 0.000 0.275 254 R C -0.751 175.579 176.300 0.049 0.000 0.981 254 R CA -0.786 55.355 56.100 0.069 0.000 0.917 254 R CB 1.988 32.353 30.300 0.108 0.000 1.202 254 R HN 0.327 nan 8.270 nan 0.000 0.469 255 Q N 1.755 121.598 119.800 0.072 0.000 2.337 255 Q HA 0.478 4.824 4.340 0.010 0.000 0.266 255 Q C -0.673 175.388 176.000 0.103 0.000 1.023 255 Q CA -0.652 55.188 55.803 0.062 0.000 0.829 255 Q CB 2.615 31.386 28.738 0.054 0.000 1.306 255 Q HN 0.413 nan 8.270 nan 0.000 0.449 256 I N 2.741 123.357 120.570 0.077 0.000 2.331 256 I HA 0.313 4.489 4.170 0.010 0.000 0.292 256 I C -0.176 176.031 176.117 0.150 0.000 0.998 256 I CA -0.829 60.554 61.300 0.137 0.000 1.267 256 I CB 0.792 38.819 38.000 0.045 0.000 1.386 256 I HN 0.224 nan 8.210 nan 0.000 0.476 257 K N 4.997 125.514 120.400 0.195 0.000 2.164 257 K HA 0.714 5.040 4.320 0.010 0.000 0.258 257 K C -0.577 176.113 176.600 0.150 0.000 0.951 257 K CA -0.591 55.770 56.287 0.122 0.000 0.844 257 K CB 2.192 34.735 32.500 0.073 0.000 1.099 257 K HN 0.671 nan 8.250 nan 0.000 0.435 258 A N 0.950 123.766 122.820 -0.006 0.000 2.312 258 A HA 0.322 4.647 4.320 0.010 0.000 0.326 258 A C 0.899 178.264 177.584 -0.365 0.000 1.172 258 A CA -0.396 51.480 52.037 -0.268 0.000 0.821 258 A CB 0.563 19.224 19.000 -0.564 0.000 1.166 258 A HN 0.731 nan 8.150 nan 0.000 0.493 259 S N 0.868 116.256 115.700 -0.519 0.000 2.603 259 S HA 0.262 4.738 4.470 0.010 0.000 0.220 259 S C 0.075 174.698 174.600 0.038 0.000 0.967 259 S CA 0.234 58.188 58.200 -0.412 0.000 0.920 259 S CB -0.789 61.772 63.200 -1.064 0.000 0.773 259 S HN 1.136 nan 8.310 nan 0.000 0.529 260 F N 0.566 120.500 119.950 -0.025 0.000 2.588 260 F HA 0.816 5.348 4.527 0.009 0.000 0.310 260 F C -0.671 175.037 175.800 -0.155 0.000 1.082 260 F CA -1.438 56.493 58.000 -0.114 0.000 0.929 260 F CB 1.280 40.156 39.000 -0.206 0.000 1.254 260 F HN 0.042 nan 8.300 nan 0.000 0.455 261 K N 0.000 120.189 120.400 -0.352 0.000 2.780 261 K HA 0.000 4.326 4.320 0.010 0.000 0.191 261 K CA 0.000 56.029 56.287 -0.431 0.000 0.838 261 K CB 0.000 32.058 32.500 -0.737 0.000 1.064 261 K HN 0.000 nan 8.250 nan 0.000 0.543