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 1heb_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 PGSETTPPLL 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 0.000 176.451 176.519 -0.114 0.000 1.175 5 W CA 0.000 57.302 57.345 -0.071 0.000 1.226 5 W CB 0.000 29.254 29.460 -0.343 0.000 1.126 6 G N 0.698 109.564 108.800 0.110 0.000 2.694 6 G HA2 0.540 4.491 3.960 -0.015 0.000 0.246 6 G HA3 0.540 4.491 3.960 -0.015 0.000 0.246 6 G C -2.047 172.760 174.900 -0.156 0.000 1.205 6 G CA -0.463 44.501 45.100 -0.226 0.000 0.891 6 G HN 0.475 nan 8.290 nan 0.000 0.515 7 Y N 0.635 120.883 120.300 -0.087 0.000 2.707 7 Y HA 0.473 5.006 4.550 -0.028 0.000 0.249 7 Y C 1.396 177.217 175.900 -0.131 0.000 1.166 7 Y CA -0.258 57.804 58.100 -0.064 0.000 1.184 7 Y CB 1.049 39.472 38.460 -0.062 0.000 1.240 7 Y HN 0.656 nan 8.280 nan 0.000 0.547 8 G N 0.000 108.781 108.800 -0.031 0.000 2.547 8 G HA2 0.185 4.136 3.960 -0.015 0.000 0.291 8 G HA3 0.185 4.136 3.960 -0.015 0.000 0.291 8 G C 0.792 175.652 174.900 -0.068 0.000 1.211 8 G CA -0.354 44.724 45.100 -0.037 0.000 0.950 8 G HN 0.051 nan 8.290 nan 0.000 0.504 9 K N -0.763 119.577 120.400 -0.100 0.000 2.103 9 K HA -0.126 4.185 4.320 -0.015 0.000 0.207 9 K C 1.936 178.317 176.600 -0.365 0.000 1.048 9 K CA 1.781 57.938 56.287 -0.217 0.000 0.930 9 K CB -0.427 31.902 32.500 -0.286 0.000 0.716 9 K HN 0.675 nan 8.250 nan 0.000 0.444 10 H N -1.460 117.526 119.070 -0.140 0.000 2.563 10 H HA 0.125 4.670 4.556 -0.017 0.000 0.264 10 H C 0.273 175.258 175.328 -0.572 0.000 0.957 10 H CA 0.906 56.760 56.048 -0.323 0.000 1.173 10 H CB 0.276 29.937 29.762 -0.168 0.000 1.420 10 H HN 0.386 nan 8.280 nan 0.000 0.551 11 N N -0.763 117.792 118.700 -0.242 0.000 2.167 11 N HA 0.087 4.818 4.740 -0.015 0.000 0.234 11 N C 0.678 176.260 175.510 0.120 0.000 1.312 11 N CA 0.208 53.200 53.050 -0.096 0.000 0.861 11 N CB -0.152 38.327 38.487 -0.013 0.000 1.217 11 N HN 0.123 nan 8.380 nan 0.000 0.504 12 G N 1.424 110.238 108.800 0.024 0.000 2.712 12 G HA2 0.216 4.167 3.960 -0.015 0.000 0.258 12 G HA3 0.216 4.167 3.960 -0.015 0.000 0.258 12 G C -1.430 173.192 174.900 -0.464 0.000 1.241 12 G CA -0.854 44.185 45.100 -0.101 0.000 0.923 12 G HN -0.031 nan 8.290 nan 0.000 0.548 13 P HA -0.129 nan 4.420 nan 0.000 0.218 13 P C 1.715 178.578 177.300 -0.728 0.000 1.146 13 P CA 1.467 63.572 63.100 -1.658 0.000 0.813 13 P CB 0.165 31.166 31.700 -1.164 0.000 0.778 14 E N -1.464 118.518 120.200 -0.362 0.000 2.409 14 E HA -0.194 4.147 4.350 -0.015 0.000 0.198 14 E C 1.267 177.786 176.600 -0.136 0.000 1.024 14 E CA 1.311 57.586 56.400 -0.207 0.000 0.861 14 E CB -1.199 28.373 29.700 -0.213 0.000 0.788 14 E HN 0.505 nan 8.360 nan 0.000 0.521 15 H N -1.587 117.472 119.070 -0.018 0.000 2.750 15 H HA 0.070 4.618 4.556 -0.013 0.000 0.263 15 H C 1.075 176.506 175.328 0.172 0.000 0.964 15 H CA -0.011 56.083 56.048 0.076 0.000 1.205 15 H CB 0.088 29.899 29.762 0.081 0.000 1.454 15 H HN 0.157 nan 8.280 nan 0.000 0.503 16 W N 1.974 123.369 121.300 0.158 0.000 2.325 16 W HA -0.182 4.470 4.660 -0.014 0.000 0.299 16 W C 2.471 179.072 176.519 0.136 0.000 1.215 16 W CA 1.507 58.944 57.345 0.154 0.000 1.244 16 W CB -1.367 28.141 29.460 0.079 0.000 1.140 16 W HN 0.569 nan 8.180 nan 0.000 0.523 17 H N -0.486 118.753 119.070 0.280 0.000 2.460 17 H HA -0.120 4.427 4.556 -0.015 0.000 0.297 17 H C 1.884 177.270 175.328 0.097 0.000 1.103 17 H CA 2.112 58.257 56.048 0.163 0.000 1.292 17 H CB -0.714 29.098 29.762 0.083 0.000 1.376 17 H HN 0.063 nan 8.280 nan 0.000 0.531 18 K N 0.064 120.185 120.400 -0.465 0.000 2.057 18 K HA -0.114 4.197 4.320 -0.015 0.000 0.207 18 K C 1.438 177.908 176.600 -0.218 0.000 1.049 18 K CA 1.611 57.688 56.287 -0.349 0.000 0.931 18 K CB 0.123 32.417 32.500 -0.343 0.000 0.714 18 K HN 0.476 nan 8.250 nan 0.000 0.440 19 D N -0.833 119.405 120.400 -0.271 0.000 2.327 19 D HA 0.012 4.643 4.640 -0.015 0.000 0.205 19 D C -0.287 175.457 176.300 -0.926 0.000 0.989 19 D CA 0.757 54.389 54.000 -0.613 0.000 0.873 19 D CB 0.454 40.781 40.800 -0.789 0.000 0.955 19 D HN 0.057 nan 8.370 nan 0.000 0.515 20 F N 0.420 120.353 119.950 -0.027 0.000 2.691 20 F HA 0.281 4.798 4.527 -0.018 0.000 0.371 20 F C -1.876 173.945 175.800 0.035 0.000 1.159 20 F CA -2.049 55.934 58.000 -0.028 0.000 1.174 20 F CB 1.780 40.721 39.000 -0.100 0.000 1.419 20 F HN -0.263 nan 8.300 nan 0.000 0.514 21 P HA -0.183 nan 4.420 nan 0.000 0.222 21 P C 1.855 179.235 177.300 0.133 0.000 1.142 21 P CA 1.232 64.410 63.100 0.130 0.000 0.788 21 P CB 0.506 32.249 31.700 0.073 0.000 0.767 22 I N -0.941 119.712 120.570 0.138 0.000 2.916 22 I HA -0.177 3.984 4.170 -0.015 0.000 0.267 22 I C 1.947 178.133 176.117 0.115 0.000 1.263 22 I CA 0.538 61.902 61.300 0.107 0.000 1.471 22 I CB -0.204 37.847 38.000 0.086 0.000 1.089 22 I HN -0.105 nan 8.210 nan 0.000 0.468 23 A N 1.374 124.293 122.820 0.165 0.000 1.986 23 A HA -0.219 4.092 4.320 -0.015 0.000 0.220 23 A C 1.740 179.389 177.584 0.109 0.000 1.171 23 A CA 1.772 53.912 52.037 0.172 0.000 0.640 23 A CB -0.366 18.794 19.000 0.267 0.000 0.811 23 A HN 0.595 nan 8.150 nan 0.000 0.451 24 K N -0.189 120.264 120.400 0.088 0.000 2.832 24 K HA 0.372 4.683 4.320 -0.015 0.000 0.211 24 K C 0.610 177.233 176.600 0.038 0.000 1.112 24 K CA 0.128 56.437 56.287 0.037 0.000 1.108 24 K CB 0.185 32.682 32.500 -0.006 0.000 0.899 24 K HN 0.210 nan 8.250 nan 0.000 0.464 25 G N 1.622 110.455 108.800 0.055 0.000 2.516 25 G HA2 0.035 3.986 3.960 -0.015 0.000 0.276 25 G HA3 0.035 3.986 3.960 -0.015 0.000 0.276 25 G C 0.199 175.128 174.900 0.047 0.000 1.390 25 G CA -0.348 44.783 45.100 0.052 0.000 1.050 25 G HN 0.270 nan 8.290 nan 0.000 0.519 26 E N -1.136 119.094 120.200 0.050 0.000 2.385 26 E HA 0.069 4.410 4.350 -0.015 0.000 0.194 26 E C 1.276 177.919 176.600 0.072 0.000 1.013 26 E CA 0.408 56.839 56.400 0.051 0.000 0.866 26 E CB 0.121 29.849 29.700 0.047 0.000 0.832 26 E HN 0.573 nan 8.360 nan 0.000 0.500 27 R N 0.394 120.948 120.500 0.090 0.000 2.638 27 R HA 0.269 4.600 4.340 -0.015 0.000 0.269 27 R C -0.524 175.873 176.300 0.161 0.000 1.393 27 R CA -0.510 55.670 56.100 0.134 0.000 1.531 27 R CB 0.240 30.622 30.300 0.138 0.000 1.327 27 R HN -0.135 nan 8.270 nan 0.000 0.709 28 Q N 0.921 120.799 119.800 0.130 0.000 2.306 28 Q HA 0.396 4.727 4.340 -0.015 0.000 0.241 28 Q C -0.433 175.657 176.000 0.151 0.000 0.948 28 Q CA -0.116 55.766 55.803 0.132 0.000 0.886 28 Q CB 2.074 30.865 28.738 0.090 0.000 1.227 28 Q HN 0.353 nan 8.270 nan 0.000 0.457 29 S N 2.052 117.837 115.700 0.142 0.000 2.568 29 S HA 0.646 5.107 4.470 -0.015 0.000 0.293 29 S C -2.372 172.197 174.600 -0.051 0.000 1.089 29 S CA -1.116 57.117 58.200 0.055 0.000 0.945 29 S CB 2.156 65.406 63.200 0.083 0.000 1.077 29 S HN 0.446 nan 8.310 nan 0.000 0.485 30 P HA 0.561 nan 4.420 nan 0.000 0.281 30 P C -0.933 176.166 177.300 -0.334 0.000 1.281 30 P CA -0.485 62.242 63.100 -0.620 0.000 0.811 30 P CB 0.846 31.964 31.700 -0.970 0.000 1.154 31 V N -3.856 115.846 119.914 -0.354 0.000 3.167 31 V HA 0.598 4.709 4.120 -0.015 0.000 0.310 31 V C -0.946 175.058 176.094 -0.149 0.000 1.207 31 V CA -1.062 61.095 62.300 -0.238 0.000 1.059 31 V CB 1.457 33.047 31.823 -0.388 0.000 1.079 31 V HN 0.464 nan 8.190 nan 0.000 0.446 32 D N 0.369 120.678 120.400 -0.152 0.000 2.225 32 D HA 0.501 5.132 4.640 -0.015 0.000 0.248 32 D C -0.478 175.706 176.300 -0.195 0.000 1.096 32 D CA -0.288 53.636 54.000 -0.127 0.000 0.863 32 D CB 1.089 41.825 40.800 -0.108 0.000 1.156 32 D HN 0.663 nan 8.370 nan 0.000 0.450 33 I N 3.364 123.796 120.570 -0.230 0.000 2.297 33 I HA 0.144 4.305 4.170 -0.015 0.000 0.291 33 I C -0.065 175.841 176.117 -0.352 0.000 1.033 33 I CA -0.551 60.506 61.300 -0.405 0.000 1.253 33 I CB 1.018 38.604 38.000 -0.689 0.000 1.396 33 I HN 0.366 nan 8.210 nan 0.000 0.476 34 D N 5.393 125.635 120.400 -0.265 0.000 2.380 34 D HA 0.052 4.683 4.640 -0.015 0.000 0.230 34 D C 1.365 177.556 176.300 -0.180 0.000 1.154 34 D CA -0.275 53.631 54.000 -0.157 0.000 0.859 34 D CB 1.325 42.079 40.800 -0.077 0.000 1.045 34 D HN 0.660 nan 8.370 nan 0.000 0.495 35 T N 1.093 115.521 114.554 -0.211 0.000 2.962 35 T HA -0.156 4.185 4.350 -0.015 0.000 0.270 35 T C 1.332 175.912 174.700 -0.200 0.000 1.088 35 T CA 1.151 63.146 62.100 -0.175 0.000 1.127 35 T CB -0.371 68.425 68.868 -0.119 0.000 0.883 35 T HN 0.485 nan 8.240 nan 0.000 0.493 36 H N -0.107 118.971 119.070 0.013 0.000 2.535 36 H HA 0.236 4.783 4.556 -0.015 0.000 0.273 36 H C 2.080 177.411 175.328 0.005 0.000 0.983 36 H CA 1.164 57.221 56.048 0.016 0.000 1.238 36 H CB 0.270 30.036 29.762 0.007 0.000 1.412 36 H HN 0.310 nan 8.280 nan 0.000 0.562 37 T N -0.172 114.427 114.554 0.075 0.000 3.022 37 T HA 0.298 4.639 4.350 -0.015 0.000 0.250 37 T C 0.920 175.630 174.700 0.018 0.000 1.060 37 T CA 0.237 62.359 62.100 0.037 0.000 1.013 37 T CB -0.022 68.853 68.868 0.011 0.000 0.982 37 T HN 0.351 nan 8.240 nan 0.000 0.508 38 A N 1.981 124.806 122.820 0.008 0.000 2.462 38 A HA 0.385 4.696 4.320 -0.015 0.000 0.243 38 A C 0.396 178.009 177.584 0.048 0.000 1.076 38 A CA 0.047 52.104 52.037 0.034 0.000 0.773 38 A CB 0.239 19.291 19.000 0.088 0.000 1.010 38 A HN -0.005 nan 8.150 nan 0.000 0.493 39 K N 2.162 122.591 120.400 0.047 0.000 2.264 39 K HA 0.157 4.468 4.320 -0.015 0.000 0.277 39 K C -1.047 175.558 176.600 0.008 0.000 1.067 39 K CA -0.360 55.947 56.287 0.033 0.000 0.900 39 K CB 0.555 33.065 32.500 0.016 0.000 1.124 39 K HN 0.648 nan 8.250 nan 0.000 0.469 40 Y N 3.492 123.740 120.300 -0.086 0.000 2.677 40 Y HA -0.011 4.530 4.550 -0.015 0.000 0.335 40 Y C -0.266 175.587 175.900 -0.079 0.000 1.162 40 Y CA -0.189 57.833 58.100 -0.131 0.000 1.483 40 Y CB 0.231 38.615 38.460 -0.127 0.000 1.209 40 Y HN 0.438 nan 8.280 nan 0.000 0.528 41 D N 9.292 129.224 120.400 -0.779 0.000 2.440 41 D HA 0.288 4.919 4.640 -0.015 0.000 0.239 41 D C -2.185 173.622 176.300 -0.822 0.000 1.084 41 D CA -2.653 50.989 54.000 -0.596 0.000 0.843 41 D CB 1.855 42.499 40.800 -0.260 0.000 1.097 41 D HN 0.354 nan 8.370 nan 0.000 0.531 42 P HA -0.059 nan 4.420 nan 0.000 0.237 42 P C 0.842 178.029 177.300 -0.188 0.000 1.178 42 P CA 0.444 63.286 63.100 -0.432 0.000 0.766 42 P CB 0.145 31.768 31.700 -0.128 0.000 0.876 43 S N -1.682 113.915 115.700 -0.171 0.000 2.593 43 S HA 0.077 4.538 4.470 -0.015 0.000 0.217 43 S C 0.754 175.319 174.600 -0.058 0.000 0.966 43 S CA -0.241 57.909 58.200 -0.083 0.000 0.914 43 S CB -0.745 62.416 63.200 -0.064 0.000 0.776 43 S HN -0.090 nan 8.310 nan 0.000 0.523 44 L N 2.871 124.044 121.223 -0.083 0.000 2.319 44 L HA 0.432 4.763 4.340 -0.015 0.000 0.280 44 L C 0.190 177.076 176.870 0.027 0.000 1.099 44 L CA 0.232 55.066 54.840 -0.011 0.000 0.828 44 L CB 0.669 42.706 42.059 -0.038 0.000 1.150 44 L HN 0.162 nan 8.230 nan 0.000 0.442 45 K N 5.458 125.898 120.400 0.066 0.000 2.098 45 K HA 0.433 4.744 4.320 -0.015 0.000 0.257 45 K C -2.212 174.457 176.600 0.116 0.000 0.999 45 K CA -1.528 54.793 56.287 0.057 0.000 0.924 45 K CB 0.413 32.927 32.500 0.023 0.000 1.028 45 K HN 0.401 nan 8.250 nan 0.000 0.466 46 P HA 0.013 nan 4.420 nan 0.000 0.272 46 P C -0.537 176.785 177.300 0.037 0.000 1.223 46 P CA -0.085 63.074 63.100 0.097 0.000 0.784 46 P CB 0.544 32.270 31.700 0.044 0.000 0.923 47 L N 1.294 122.522 121.223 0.008 0.000 2.439 47 L HA 0.196 4.527 4.340 -0.015 0.000 0.269 47 L C 1.099 177.890 176.870 -0.131 0.000 1.179 47 L CA 0.339 55.094 54.840 -0.143 0.000 0.828 47 L CB 0.464 42.394 42.059 -0.216 0.000 1.106 47 L HN 0.430 nan 8.230 nan 0.000 0.467 48 S N 2.172 117.767 115.700 -0.174 0.000 2.733 48 S HA 0.510 4.971 4.470 -0.015 0.000 0.307 48 S C -0.859 173.598 174.600 -0.238 0.000 1.127 48 S CA -0.633 57.468 58.200 -0.164 0.000 1.097 48 S CB 0.915 64.042 63.200 -0.122 0.000 1.003 48 S HN 0.257 nan 8.310 nan 0.000 0.477 49 V N 4.882 124.625 119.914 -0.285 0.000 2.347 49 V HA 0.491 4.602 4.120 -0.015 0.000 0.280 49 V C -0.104 175.750 176.094 -0.399 0.000 1.021 49 V CA -0.542 61.471 62.300 -0.480 0.000 0.847 49 V CB 1.536 32.981 31.823 -0.630 0.000 0.990 49 V HN 0.863 nan 8.190 nan 0.000 0.444 50 S N 5.109 120.615 115.700 -0.322 0.000 2.516 50 S HA 0.457 4.918 4.470 -0.015 0.000 0.268 50 S C -0.361 174.268 174.600 0.047 0.000 1.251 50 S CA -0.353 57.771 58.200 -0.127 0.000 1.153 50 S CB 0.142 63.309 63.200 -0.056 0.000 1.009 50 S HN 0.660 nan 8.310 nan 0.000 0.479 51 Y N 1.556 121.837 120.300 -0.032 0.000 2.584 51 Y HA 0.124 4.667 4.550 -0.012 0.000 0.254 51 Y C 1.841 177.734 175.900 -0.012 0.000 1.177 51 Y CA -1.523 56.559 58.100 -0.029 0.000 1.216 51 Y CB -0.245 38.189 38.460 -0.043 0.000 1.172 51 Y HN 0.586 nan 8.280 nan 0.000 0.529 52 D N -0.258 120.218 120.400 0.126 0.000 2.182 52 D HA -0.232 4.399 4.640 -0.015 0.000 0.201 52 D C 1.183 177.524 176.300 0.068 0.000 0.986 52 D CA 1.135 55.178 54.000 0.071 0.000 0.847 52 D CB 0.155 40.976 40.800 0.035 0.000 0.942 52 D HN 0.258 nan 8.370 nan 0.000 0.467 53 Q N 0.355 120.202 119.800 0.079 0.000 2.188 53 Q HA 0.380 4.711 4.340 -0.015 0.000 0.212 53 Q C -0.294 175.762 176.000 0.094 0.000 0.846 53 Q CA -0.272 55.574 55.803 0.071 0.000 0.989 53 Q CB 0.593 29.365 28.738 0.057 0.000 1.114 53 Q HN 0.355 nan 8.270 nan 0.000 0.488 54 A N -0.037 122.852 122.820 0.115 0.000 2.531 54 A HA 0.296 4.607 4.320 -0.015 0.000 0.236 54 A C -0.126 177.584 177.584 0.210 0.000 1.062 54 A CA 0.460 52.594 52.037 0.161 0.000 0.760 54 A CB 0.273 19.346 19.000 0.121 0.000 0.995 54 A HN 0.237 nan 8.150 nan 0.000 0.501 55 T N 2.393 117.117 114.554 0.283 0.000 2.991 55 T HA 0.426 4.767 4.350 -0.015 0.000 0.347 55 T C 0.133 174.908 174.700 0.125 0.000 1.122 55 T CA -0.029 62.176 62.100 0.176 0.000 1.062 55 T CB 0.409 69.346 68.868 0.115 0.000 1.043 55 T HN 0.949 nan 8.240 nan 0.000 0.491 56 S N 3.441 119.112 115.700 -0.048 0.000 2.565 56 S HA 0.501 4.962 4.470 -0.015 0.000 0.276 56 S C 0.848 175.320 174.600 -0.214 0.000 1.326 56 S CA -0.755 57.191 58.200 -0.423 0.000 1.045 56 S CB 0.866 63.814 63.200 -0.419 0.000 0.918 56 S HN 0.565 nan 8.310 nan 0.000 0.505 57 L N 1.343 122.436 121.223 -0.217 0.000 2.519 57 L HA 0.404 4.735 4.340 -0.015 0.000 0.194 57 L C 0.833 177.679 176.870 -0.040 0.000 1.072 57 L CA -0.029 54.753 54.840 -0.096 0.000 0.845 57 L CB -0.007 42.006 42.059 -0.078 0.000 1.138 57 L HN 0.853 nan 8.230 nan 0.000 0.487 58 R N -0.812 119.656 120.500 -0.053 0.000 2.741 58 R HA 0.610 4.941 4.340 -0.015 0.000 0.274 58 R C -1.419 174.822 176.300 -0.098 0.000 1.029 58 R CA -0.685 55.413 56.100 -0.003 0.000 0.880 58 R CB 1.571 31.847 30.300 -0.040 0.000 1.264 58 R HN -0.048 nan 8.270 nan 0.000 0.465 59 I N 1.337 121.807 120.570 -0.166 0.000 2.582 59 I HA 0.681 4.842 4.170 -0.015 0.000 0.292 59 I C -1.721 174.279 176.117 -0.195 0.000 1.066 59 I CA -1.346 59.767 61.300 -0.312 0.000 1.053 59 I CB 1.899 39.486 38.000 -0.688 0.000 1.241 59 I HN 0.764 nan 8.210 nan 0.000 0.421 60 L N 4.627 125.768 121.223 -0.135 0.000 2.466 60 L HA 0.641 4.972 4.340 -0.015 0.000 0.258 60 L C -1.488 175.353 176.870 -0.049 0.000 0.973 60 L CA -0.780 54.003 54.840 -0.095 0.000 0.826 60 L CB 1.778 43.786 42.059 -0.085 0.000 1.372 60 L HN 0.518 nan 8.230 nan 0.000 0.409 61 N N 1.978 120.648 118.700 -0.050 0.000 2.420 61 N HA 0.196 4.927 4.740 -0.015 0.000 0.249 61 N C -0.274 175.194 175.510 -0.070 0.000 1.033 61 N CA -0.338 52.697 53.050 -0.025 0.000 0.944 61 N CB 0.888 39.362 38.487 -0.022 0.000 1.113 61 N HN 0.886 nan 8.380 nan 0.000 0.502 62 N N 2.967 121.579 118.700 -0.146 0.000 2.268 62 N HA 0.165 4.896 4.740 -0.015 0.000 0.204 62 N C 1.028 176.401 175.510 -0.228 0.000 1.124 62 N CA 0.223 53.141 53.050 -0.220 0.000 0.838 62 N CB 0.033 38.331 38.487 -0.314 0.000 0.994 62 N HN 0.642 nan 8.380 nan 0.000 0.489 63 G N 0.588 109.324 108.800 -0.106 0.000 2.205 63 G HA2 -0.349 3.602 3.960 -0.015 0.000 0.261 63 G HA3 -0.349 3.602 3.960 -0.015 0.000 0.261 63 G C 0.671 175.679 174.900 0.180 0.000 0.980 63 G CA 0.722 45.843 45.100 0.035 0.000 0.632 63 G HN 0.754 nan 8.290 nan 0.000 0.533 64 H N -1.676 117.481 119.070 0.145 0.000 3.457 64 H HA 0.705 5.265 4.556 0.007 0.000 0.255 64 H C 0.780 176.219 175.328 0.186 0.000 1.082 64 H CA 0.931 57.138 56.048 0.264 0.000 1.189 64 H CB 0.335 30.197 29.762 0.166 0.000 1.511 64 H HN 1.446 nan 8.280 nan 0.000 0.527 65 A N 1.151 123.941 122.820 -0.051 0.000 2.438 65 A HA 0.465 4.776 4.320 -0.015 0.000 0.301 65 A C -2.010 175.598 177.584 0.040 0.000 1.101 65 A CA -0.632 51.404 52.037 -0.002 0.000 0.621 65 A CB 0.372 19.316 19.000 -0.094 0.000 1.350 65 A HN 0.245 nan 8.150 nan 0.000 0.496 66 F N 0.379 120.382 119.950 0.087 0.000 2.482 66 F HA 0.749 5.255 4.527 -0.036 0.000 0.331 66 F C -0.456 175.335 175.800 -0.014 0.000 1.115 66 F CA -0.843 57.132 58.000 -0.042 0.000 0.955 66 F CB 1.203 40.123 39.000 -0.132 0.000 1.136 66 F HN 0.486 nan 8.300 nan 0.000 0.452 67 N N 2.502 121.188 118.700 -0.023 0.000 2.400 67 N HA 0.555 5.286 4.740 -0.015 0.000 0.288 67 N C -1.588 173.798 175.510 -0.206 0.000 1.024 67 N CA -0.952 52.040 53.050 -0.097 0.000 0.894 67 N CB 2.612 41.056 38.487 -0.072 0.000 1.173 67 N HN 0.432 nan 8.380 nan 0.000 0.487 68 V N 2.403 122.060 119.914 -0.428 0.000 2.347 68 V HA 0.219 4.330 4.120 -0.015 0.000 0.280 68 V C -0.100 175.751 176.094 -0.405 0.000 1.021 68 V CA -0.506 61.452 62.300 -0.570 0.000 0.847 68 V CB 1.039 32.270 31.823 -0.986 0.000 0.990 68 V HN 0.657 nan 8.190 nan 0.000 0.444 69 E N 3.948 123.954 120.200 -0.323 0.000 2.214 69 E HA 0.664 5.005 4.350 -0.015 0.000 0.274 69 E C -1.421 174.955 176.600 -0.373 0.000 0.977 69 E CA -0.430 55.866 56.400 -0.174 0.000 0.827 69 E CB 1.919 31.553 29.700 -0.110 0.000 1.130 69 E HN 0.493 nan 8.360 nan 0.000 0.394 70 F N 0.490 120.431 119.950 -0.015 0.000 2.561 70 F HA 0.174 4.693 4.527 -0.014 0.000 0.321 70 F C 0.119 175.942 175.800 0.040 0.000 1.065 70 F CA -1.150 56.861 58.000 0.018 0.000 0.934 70 F CB 1.340 40.344 39.000 0.007 0.000 1.215 70 F HN 0.301 nan 8.300 nan 0.000 0.471 71 D N 1.726 122.253 120.400 0.212 0.000 2.338 71 D HA 0.073 4.704 4.640 -0.015 0.000 0.255 71 D C -0.130 176.287 176.300 0.195 0.000 1.237 71 D CA -0.107 53.987 54.000 0.157 0.000 0.883 71 D CB 0.458 41.324 40.800 0.110 0.000 1.087 71 D HN 0.547 nan 8.370 nan 0.000 0.485 72 D N 1.158 121.690 120.400 0.220 0.000 2.670 72 D HA -0.028 4.603 4.640 -0.015 0.000 0.255 72 D C 0.674 177.149 176.300 0.291 0.000 1.286 72 D CA -0.294 53.872 54.000 0.277 0.000 0.830 72 D CB -0.338 40.743 40.800 0.469 0.000 1.065 72 D HN 0.189 nan 8.370 nan 0.000 0.486 73 S N -1.234 114.582 115.700 0.193 0.000 2.562 73 S HA 0.080 4.541 4.470 -0.015 0.000 0.221 73 S C 0.722 175.399 174.600 0.129 0.000 0.975 73 S CA -0.016 58.283 58.200 0.164 0.000 0.918 73 S CB 0.089 63.356 63.200 0.112 0.000 0.772 73 S HN 0.283 nan 8.310 nan 0.000 0.531 74 Q N 0.045 119.909 119.800 0.107 0.000 2.462 74 Q HA 0.307 4.638 4.340 -0.015 0.000 0.285 74 Q C -1.914 174.108 176.000 0.037 0.000 1.035 74 Q CA -0.876 54.966 55.803 0.065 0.000 0.799 74 Q CB 1.363 30.134 28.738 0.054 0.000 1.452 74 Q HN 0.043 nan 8.270 nan 0.000 0.404 75 D N 1.908 122.312 120.400 0.005 0.000 2.597 75 D HA 0.032 4.663 4.640 -0.015 0.000 0.228 75 D C 0.345 176.654 176.300 0.014 0.000 1.120 75 D CA 0.567 54.557 54.000 -0.018 0.000 1.083 75 D CB 0.344 41.121 40.800 -0.037 0.000 1.116 75 D HN 0.261 nan 8.370 nan 0.000 0.487 76 K N 0.289 120.711 120.400 0.037 0.000 2.099 76 K HA 0.164 4.475 4.320 -0.015 0.000 0.203 76 K C 0.638 177.284 176.600 0.077 0.000 1.047 76 K CA 0.483 56.806 56.287 0.060 0.000 0.963 76 K CB 0.504 33.052 32.500 0.081 0.000 0.759 76 K HN 0.169 nan 8.250 nan 0.000 0.451 77 A N 1.754 124.621 122.820 0.078 0.000 2.340 77 A HA 0.489 4.800 4.320 -0.015 0.000 0.297 77 A C -0.550 177.147 177.584 0.189 0.000 1.195 77 A CA -0.691 51.442 52.037 0.160 0.000 0.769 77 A CB 0.859 19.843 19.000 -0.026 0.000 1.163 77 A HN 0.031 nan 8.150 nan 0.000 0.472 78 V N 0.479 120.516 119.914 0.204 0.000 3.102 78 V HA 0.810 4.921 4.120 -0.015 0.000 0.312 78 V C -0.774 175.339 176.094 0.032 0.000 1.135 78 V CA -1.011 61.361 62.300 0.121 0.000 1.022 78 V CB 1.978 33.807 31.823 0.010 0.000 1.056 78 V HN 0.804 nan 8.190 nan 0.000 0.436 79 L N 2.665 123.855 121.223 -0.055 0.000 2.362 79 L HA 0.752 5.083 4.340 -0.015 0.000 0.275 79 L C -0.518 176.238 176.870 -0.190 0.000 0.998 79 L CA -0.396 54.285 54.840 -0.266 0.000 0.820 79 L CB 1.762 43.438 42.059 -0.638 0.000 1.270 79 L HN 1.139 nan 8.230 nan 0.000 0.415 80 K N 2.753 123.037 120.400 -0.195 0.000 2.428 80 K HA 0.844 5.155 4.320 -0.015 0.000 0.279 80 K C -0.144 176.359 176.600 -0.161 0.000 1.041 80 K CA -0.245 55.961 56.287 -0.134 0.000 0.887 80 K CB 1.712 34.169 32.500 -0.072 0.000 1.535 80 K HN 0.670 nan 8.250 nan 0.000 0.417 81 G N -0.639 108.094 108.800 -0.112 0.000 2.632 81 G HA2 0.187 4.138 3.960 -0.015 0.000 0.224 81 G HA3 0.187 4.138 3.960 -0.015 0.000 0.224 81 G C 0.536 175.359 174.900 -0.127 0.000 1.341 81 G CA 0.376 45.418 45.100 -0.097 0.000 0.880 81 G HN 1.801 nan 8.290 nan 0.000 0.566 82 G N -0.967 107.784 108.800 -0.082 0.000 2.566 82 G HA2 0.026 3.977 3.960 -0.015 0.000 0.280 82 G HA3 0.026 3.977 3.960 -0.015 0.000 0.280 82 G C -0.483 174.404 174.900 -0.021 0.000 1.225 82 G CA 1.354 46.412 45.100 -0.070 0.000 0.966 82 G HN 1.607 nan 8.290 nan 0.000 0.560 83 P HA 0.244 nan 4.420 nan 0.000 0.253 83 P C 0.726 177.990 177.300 -0.061 0.000 1.260 83 P CA 0.257 63.351 63.100 -0.009 0.000 0.800 83 P CB -0.033 31.686 31.700 0.032 0.000 1.162 84 L N 0.147 121.296 121.223 -0.123 0.000 2.439 84 L HA 0.411 4.742 4.340 -0.015 0.000 0.259 84 L C 0.366 177.234 176.870 -0.002 0.000 1.129 84 L CA -0.373 54.403 54.840 -0.107 0.000 0.803 84 L CB 0.435 42.336 42.059 -0.264 0.000 1.161 84 L HN -0.221 nan 8.230 nan 0.000 0.462 85 D N 1.159 121.612 120.400 0.087 0.000 2.549 85 D HA 0.542 5.173 4.640 -0.015 0.000 0.251 85 D C 0.125 176.487 176.300 0.102 0.000 1.153 85 D CA 0.265 54.304 54.000 0.066 0.000 0.861 85 D CB 1.970 42.797 40.800 0.044 0.000 1.207 85 D HN 0.771 nan 8.370 nan 0.000 0.543 86 G N 1.811 110.637 108.800 0.043 0.000 2.685 86 G HA2 -0.147 3.804 3.960 -0.015 0.000 0.387 86 G HA3 -0.147 3.804 3.960 -0.015 0.000 0.387 86 G C -0.486 174.445 174.900 0.050 0.000 1.324 86 G CA -0.902 44.191 45.100 -0.011 0.000 0.878 86 G HN 0.414 nan 8.290 nan 0.000 0.527 87 T N 0.687 115.208 114.554 -0.054 0.000 2.837 87 T HA 0.618 4.959 4.350 -0.015 0.000 0.285 87 T C -0.955 173.666 174.700 -0.133 0.000 0.984 87 T CA 0.120 62.193 62.100 -0.045 0.000 1.049 87 T CB 1.215 70.021 68.868 -0.104 0.000 0.947 87 T HN 0.509 nan 8.240 nan 0.000 0.472 88 Y N 1.603 121.788 120.300 -0.193 0.000 2.350 88 Y HA 0.472 5.012 4.550 -0.016 0.000 0.338 88 Y C 0.647 176.442 175.900 -0.176 0.000 0.961 88 Y CA -1.169 56.809 58.100 -0.204 0.000 1.100 88 Y CB 1.377 39.745 38.460 -0.152 0.000 1.179 88 Y HN 0.394 nan 8.280 nan 0.000 0.454 89 R N 2.732 123.061 120.500 -0.285 0.000 2.346 89 R HA 0.440 4.771 4.340 -0.015 0.000 0.311 89 R C -0.948 175.285 176.300 -0.112 0.000 0.983 89 R CA -1.180 54.764 56.100 -0.260 0.000 0.880 89 R CB 1.514 31.492 30.300 -0.536 0.000 1.100 89 R HN 0.547 nan 8.270 nan 0.000 0.453 90 L N 3.451 124.656 121.223 -0.030 0.000 2.490 90 L HA 0.043 4.374 4.340 -0.015 0.000 0.274 90 L C 0.521 177.360 176.870 -0.051 0.000 1.201 90 L CA 0.923 55.579 54.840 -0.307 0.000 0.869 90 L CB 0.455 42.180 42.059 -0.556 0.000 1.123 90 L HN 0.831 nan 8.230 nan 0.000 0.484 91 I N 1.627 122.220 120.570 0.038 0.000 4.197 91 I HA 0.197 4.358 4.170 -0.015 0.000 0.307 91 I C -0.472 175.766 176.117 0.201 0.000 1.236 91 I CA 0.046 61.472 61.300 0.210 0.000 1.321 91 I CB 0.296 38.483 38.000 0.311 0.000 1.309 91 I HN 0.906 nan 8.210 nan 0.000 0.450 92 Q N 0.304 120.186 119.800 0.137 0.000 2.829 92 Q HA 0.370 4.701 4.340 -0.015 0.000 0.296 92 Q C -1.309 174.781 176.000 0.149 0.000 0.893 92 Q CA -0.801 55.112 55.803 0.183 0.000 0.772 92 Q CB 1.215 29.999 28.738 0.077 0.000 1.489 92 Q HN 0.138 nan 8.270 nan 0.000 0.420 93 F N -1.306 118.721 119.950 0.128 0.000 2.613 93 F HA 0.945 5.467 4.527 -0.009 0.000 0.314 93 F C -0.860 174.873 175.800 -0.112 0.000 1.075 93 F CA -0.593 57.349 58.000 -0.096 0.000 0.945 93 F CB 1.949 40.876 39.000 -0.123 0.000 1.310 93 F HN 0.897 nan 8.300 nan 0.000 0.467 94 H N -0.749 118.372 119.070 0.084 0.000 2.948 94 H HA 0.616 5.167 4.556 -0.008 0.000 0.315 94 H C -2.330 172.842 175.328 -0.260 0.000 1.360 94 H CA -1.078 54.888 56.048 -0.137 0.000 1.125 94 H CB 1.706 31.402 29.762 -0.109 0.000 1.844 94 H HN 0.661 nan 8.280 nan 0.000 0.529 95 F N -0.099 119.872 119.950 0.036 0.000 2.611 95 F HA 0.496 5.010 4.527 -0.022 0.000 0.324 95 F C 0.149 176.018 175.800 0.114 0.000 1.061 95 F CA -0.687 57.422 58.000 0.181 0.000 0.954 95 F CB 1.909 41.155 39.000 0.410 0.000 1.301 95 F HN 0.424 nan 8.300 nan 0.000 0.482 96 H N 0.068 119.508 119.070 0.617 0.000 2.589 96 H HA 0.369 4.920 4.556 -0.009 0.000 0.351 96 H C -1.561 174.110 175.328 0.571 0.000 1.074 96 H CA -0.922 55.356 56.048 0.384 0.000 1.203 96 H CB 2.149 32.099 29.762 0.314 0.000 1.558 96 H HN 0.818 nan 8.280 nan 0.000 0.522 97 W N 1.579 123.140 121.300 0.436 0.000 3.075 97 W HA 0.680 5.320 4.660 -0.034 0.000 0.334 97 W C -0.905 175.841 176.519 0.377 0.000 1.243 97 W CA -1.314 56.239 57.345 0.348 0.000 1.170 97 W CB 0.604 30.270 29.460 0.343 0.000 1.452 97 W HN 0.700 nan 8.180 nan 0.000 0.572 98 G N -0.146 108.939 108.800 0.476 0.000 2.667 98 G HA2 0.430 4.381 3.960 -0.015 0.000 0.310 98 G HA3 0.430 4.381 3.960 -0.015 0.000 0.310 98 G C 0.295 175.429 174.900 0.390 0.000 1.259 98 G CA -0.430 44.919 45.100 0.414 0.000 1.019 98 G HN 0.930 nan 8.290 nan 0.000 0.496 99 S N -1.312 114.573 115.700 0.308 0.000 2.470 99 S HA 0.201 4.662 4.470 -0.015 0.000 0.225 99 S C 0.716 175.425 174.600 0.181 0.000 1.006 99 S CA 0.321 58.661 58.200 0.235 0.000 0.934 99 S CB -0.171 63.146 63.200 0.195 0.000 0.778 99 S HN 0.227 nan 8.310 nan 0.000 0.517 100 L N 1.389 122.713 121.223 0.168 0.000 2.350 100 L HA 0.507 4.838 4.340 -0.015 0.000 0.260 100 L C 0.079 177.005 176.870 0.094 0.000 1.015 100 L CA -0.447 54.459 54.840 0.109 0.000 0.821 100 L CB 1.178 43.291 42.059 0.091 0.000 1.370 100 L HN -0.037 nan 8.230 nan 0.000 0.416 101 D N 1.260 121.695 120.400 0.059 0.000 2.309 101 D HA -0.069 4.562 4.640 -0.015 0.000 0.212 101 D C 1.698 178.008 176.300 0.015 0.000 0.968 101 D CA 1.149 55.172 54.000 0.039 0.000 0.882 101 D CB 0.263 41.075 40.800 0.020 0.000 0.918 101 D HN 0.851 nan 8.370 nan 0.000 0.503 102 G N -0.104 108.699 108.800 0.004 0.000 2.920 102 G HA2 -0.019 3.932 3.960 -0.015 0.000 0.208 102 G HA3 -0.019 3.932 3.960 -0.015 0.000 0.208 102 G C 0.498 175.351 174.900 -0.078 0.000 1.159 102 G CA -0.002 45.075 45.100 -0.039 0.000 0.784 102 G HN 0.364 nan 8.290 nan 0.000 0.535 103 Q N -3.383 116.378 119.800 -0.065 0.000 2.590 103 Q HA 0.611 4.942 4.340 -0.015 0.000 0.295 103 Q C 0.125 175.997 176.000 -0.214 0.000 0.973 103 Q CA -0.522 55.147 55.803 -0.224 0.000 0.768 103 Q CB 1.537 30.198 28.738 -0.129 0.000 1.479 103 Q HN 0.374 nan 8.270 nan 0.000 0.419 104 G N 0.551 108.984 108.800 -0.611 0.000 3.345 104 G HA2 -0.180 3.771 3.960 -0.015 0.000 0.199 104 G HA3 -0.180 3.771 3.960 -0.015 0.000 0.199 104 G C 0.109 174.898 174.900 -0.184 0.000 1.057 104 G CA 0.065 44.989 45.100 -0.293 0.000 0.865 104 G HN 1.158 nan 8.290 nan 0.000 0.449 105 S N 0.547 116.191 115.700 -0.093 0.000 2.593 105 S HA 0.583 5.044 4.470 -0.015 0.000 0.269 105 S C 0.867 175.486 174.600 0.033 0.000 1.334 105 S CA 0.697 58.990 58.200 0.155 0.000 1.015 105 S CB 1.992 65.459 63.200 0.446 0.000 0.912 105 S HN 0.390 nan 8.310 nan 0.000 0.541 106 E N 0.624 120.931 120.200 0.178 0.000 2.079 106 E HA 0.033 4.374 4.350 -0.015 0.000 0.191 106 E C -0.089 176.502 176.600 -0.015 0.000 0.961 106 E CA 0.464 56.911 56.400 0.077 0.000 0.823 106 E CB -0.201 29.504 29.700 0.008 0.000 0.789 106 E HN 0.775 nan 8.360 nan 0.000 0.459 107 H N 0.736 119.916 119.070 0.184 0.000 2.707 107 H HA 0.119 4.665 4.556 -0.016 0.000 0.359 107 H C 0.078 175.563 175.328 0.260 0.000 1.113 107 H CA 0.479 56.646 56.048 0.198 0.000 1.422 107 H CB 0.899 30.818 29.762 0.261 0.000 1.443 107 H HN 0.030 nan 8.280 nan 0.000 0.591 108 T N -0.828 113.842 114.554 0.194 0.000 2.916 108 T HA 0.615 4.956 4.350 -0.015 0.000 0.292 108 T C -0.836 173.833 174.700 -0.051 0.000 1.055 108 T CA -1.013 61.098 62.100 0.019 0.000 1.009 108 T CB 1.280 70.110 68.868 -0.063 0.000 1.118 108 T HN 0.273 nan 8.240 nan 0.000 0.497 109 V N 2.484 122.314 119.914 -0.141 0.000 2.376 109 V HA 0.360 4.471 4.120 -0.015 0.000 0.287 109 V C -0.472 175.533 176.094 -0.149 0.000 1.015 109 V CA -0.622 61.567 62.300 -0.185 0.000 0.834 109 V CB 0.802 32.548 31.823 -0.129 0.000 1.001 109 V HN 1.117 nan 8.190 nan 0.000 0.428 110 D N 4.590 124.903 120.400 -0.146 0.000 2.708 110 D HA -0.178 4.453 4.640 -0.015 0.000 0.236 110 D C 1.061 177.309 176.300 -0.087 0.000 1.146 110 D CA 0.992 54.938 54.000 -0.089 0.000 0.662 110 D CB -0.445 40.330 40.800 -0.043 0.000 1.059 110 D HN 0.819 nan 8.370 nan 0.000 0.428 111 K N -2.672 117.667 120.400 -0.102 0.000 3.547 111 K HA -0.248 4.063 4.320 -0.015 0.000 0.309 111 K C 0.551 177.068 176.600 -0.138 0.000 1.324 111 K CA 1.223 57.449 56.287 -0.101 0.000 0.988 111 K CB -1.215 31.240 32.500 -0.074 0.000 1.261 111 K HN 0.560 nan 8.250 nan 0.000 0.444 112 K N 2.278 122.566 120.400 -0.186 0.000 2.298 112 K HA 0.148 4.459 4.320 -0.015 0.000 0.280 112 K C -0.397 175.992 176.600 -0.352 0.000 1.032 112 K CA 0.055 56.167 56.287 -0.293 0.000 0.958 112 K CB 0.564 32.841 32.500 -0.372 0.000 0.978 112 K HN -0.029 nan 8.250 nan 0.000 0.472 113 K N 3.449 123.632 120.400 -0.360 0.000 2.182 113 K HA 0.222 4.533 4.320 -0.015 0.000 0.262 113 K C -1.016 175.358 176.600 -0.377 0.000 0.957 113 K CA -0.651 55.453 56.287 -0.305 0.000 0.842 113 K CB 1.056 33.386 32.500 -0.284 0.000 1.099 113 K HN 0.396 nan 8.250 nan 0.000 0.438 114 Y N -0.179 120.038 120.300 -0.139 0.000 2.519 114 Y HA 0.221 4.762 4.550 -0.016 0.000 0.324 114 Y C 1.345 177.243 175.900 -0.002 0.000 1.214 114 Y CA -0.349 57.724 58.100 -0.046 0.000 1.260 114 Y CB 1.287 39.769 38.460 0.035 0.000 1.311 114 Y HN 0.742 nan 8.280 nan 0.000 0.505 115 A N 0.993 123.942 122.820 0.215 0.000 2.015 115 A HA 0.341 4.652 4.320 -0.015 0.000 0.219 115 A C 0.796 178.510 177.584 0.218 0.000 1.163 115 A CA 1.673 53.801 52.037 0.152 0.000 0.646 115 A CB -0.535 18.529 19.000 0.107 0.000 0.806 115 A HN 0.770 nan 8.150 nan 0.000 0.448 116 A N -1.787 121.211 122.820 0.297 0.000 2.564 116 A HA 0.666 4.977 4.320 -0.015 0.000 0.291 116 A C -1.044 176.787 177.584 0.412 0.000 1.102 116 A CA -0.243 52.033 52.037 0.399 0.000 0.660 116 A CB 0.699 19.945 19.000 0.410 0.000 1.283 116 A HN 0.213 nan 8.150 nan 0.000 0.430 117 E N -0.151 120.306 120.200 0.428 0.000 2.290 117 E HA 0.526 4.867 4.350 -0.015 0.000 0.274 117 E C -2.055 174.633 176.600 0.147 0.000 0.889 117 E CA -0.633 55.917 56.400 0.251 0.000 0.760 117 E CB 1.840 31.652 29.700 0.186 0.000 1.206 117 E HN 0.745 nan 8.360 nan 0.000 0.419 118 L N 4.600 125.818 121.223 -0.008 0.000 2.295 118 L HA 0.455 4.786 4.340 -0.015 0.000 0.285 118 L C -1.572 175.196 176.870 -0.171 0.000 1.035 118 L CA -0.152 54.522 54.840 -0.275 0.000 0.806 118 L CB 1.015 42.880 42.059 -0.324 0.000 1.214 118 L HN 0.644 nan 8.230 nan 0.000 0.426 119 H N 5.416 124.367 119.070 -0.198 0.000 2.589 119 H HA 0.503 5.049 4.556 -0.017 0.000 0.335 119 H C -1.062 174.145 175.328 -0.202 0.000 1.019 119 H CA -0.855 55.120 56.048 -0.121 0.000 1.213 119 H CB 1.528 31.266 29.762 -0.040 0.000 1.472 119 H HN 0.496 nan 8.280 nan 0.000 0.508 120 L N 4.545 125.801 121.223 0.055 0.000 2.264 120 L HA 0.269 4.600 4.340 -0.015 0.000 0.287 120 L C -0.457 176.397 176.870 -0.027 0.000 1.039 120 L CA -0.689 54.156 54.840 0.010 0.000 0.829 120 L CB 1.059 43.161 42.059 0.073 0.000 1.211 120 L HN 0.366 nan 8.230 nan 0.000 0.427 121 V N 2.638 122.509 119.914 -0.071 0.000 2.465 121 V HA 0.347 4.458 4.120 -0.015 0.000 0.279 121 V C -0.391 175.651 176.094 -0.086 0.000 1.045 121 V CA -0.567 61.750 62.300 0.030 0.000 0.938 121 V CB 0.766 32.694 31.823 0.176 0.000 0.986 121 V HN 0.625 nan 8.190 nan 0.000 0.467 122 H N 3.149 122.321 119.070 0.170 0.000 2.768 122 H HA 0.642 5.190 4.556 -0.013 0.000 0.371 122 H C -0.805 174.752 175.328 0.382 0.000 1.151 122 H CA -0.729 55.445 56.048 0.210 0.000 1.165 122 H CB 1.610 31.445 29.762 0.121 0.000 1.722 122 H HN 0.802 nan 8.280 nan 0.000 0.543 123 W N 1.309 122.831 121.300 0.371 0.000 2.702 123 W HA 0.418 5.069 4.660 -0.016 0.000 0.331 123 W C -0.716 175.799 176.519 -0.006 0.000 1.049 123 W CA -0.927 56.552 57.345 0.225 0.000 1.230 123 W CB 0.927 30.527 29.460 0.234 0.000 1.408 123 W HN 0.469 nan 8.180 nan 0.000 0.492 124 N N 3.563 122.174 118.700 -0.148 0.000 2.417 124 N HA -0.049 4.682 4.740 -0.015 0.000 0.272 124 N C 0.719 176.116 175.510 -0.188 0.000 1.304 124 N CA 0.774 53.438 53.050 -0.643 0.000 0.906 124 N CB 0.786 38.950 38.487 -0.538 0.000 1.135 124 N HN 0.555 nan 8.380 nan 0.000 0.483 128 Y N 2.110 122.453 120.300 0.071 0.000 2.490 128 Y HA 0.320 4.861 4.550 -0.015 0.000 0.281 128 Y C 1.887 177.850 175.900 0.104 0.000 1.174 128 Y CA 0.576 58.719 58.100 0.072 0.000 1.295 128 Y CB 0.357 38.834 38.460 0.029 0.000 1.062 128 Y HN 0.442 nan 8.280 nan 0.000 0.522 129 G N 0.732 109.707 108.800 0.293 0.000 2.530 129 G HA2 -0.395 3.556 3.960 -0.015 0.000 0.247 129 G HA3 -0.395 3.556 3.960 -0.015 0.000 0.247 129 G C -0.019 174.949 174.900 0.114 0.000 1.067 129 G CA 1.120 46.365 45.100 0.243 0.000 0.650 129 G HN 0.565 nan 8.290 nan 0.000 0.531 130 D N -2.622 117.666 120.400 -0.187 0.000 2.599 130 D HA 0.535 5.166 4.640 -0.015 0.000 0.252 130 D C 0.546 176.318 176.300 -0.880 0.000 1.232 130 D CA -0.297 53.281 54.000 -0.703 0.000 0.819 130 D CB -0.034 40.583 40.800 -0.305 0.000 1.401 130 D HN 0.217 nan 8.370 nan 0.000 0.429 131 F N 1.147 120.343 119.950 -1.257 0.000 2.095 131 F HA 0.034 4.556 4.527 -0.009 0.000 0.298 131 F C 2.157 177.751 175.800 -0.343 0.000 1.104 131 F CA 2.457 59.961 58.000 -0.827 0.000 1.232 131 F CB -0.420 38.195 39.000 -0.642 0.000 0.987 131 F HN 0.527 nan 8.300 nan 0.000 0.475 132 G N 0.182 108.877 108.800 -0.175 0.000 2.450 132 G HA2 -0.230 3.721 3.960 -0.015 0.000 0.220 132 G HA3 -0.230 3.721 3.960 -0.015 0.000 0.220 132 G C 1.715 176.497 174.900 -0.197 0.000 1.130 132 G CA 0.742 45.764 45.100 -0.130 0.000 0.760 132 G HN 0.213 nan 8.290 nan 0.000 0.557 133 K N 0.549 120.832 120.400 -0.194 0.000 2.211 133 K HA 0.283 4.594 4.320 -0.015 0.000 0.201 133 K C 2.822 179.264 176.600 -0.264 0.000 1.052 133 K CA 0.803 56.993 56.287 -0.160 0.000 0.973 133 K CB -0.439 32.027 32.500 -0.057 0.000 0.766 133 K HN 0.224 nan 8.250 nan 0.000 0.466 134 A N 1.629 124.297 122.820 -0.254 0.000 1.908 134 A HA -0.142 4.169 4.320 -0.015 0.000 0.218 134 A C 2.028 179.384 177.584 -0.380 0.000 1.181 134 A CA 2.049 53.933 52.037 -0.255 0.000 0.627 134 A CB -0.844 18.087 19.000 -0.115 0.000 0.818 134 A HN 0.150 nan 8.150 nan 0.000 0.445 135 V N -2.635 117.011 119.914 -0.448 0.000 3.611 135 V HA 0.027 4.138 4.120 -0.015 0.000 0.281 135 V C 1.007 176.947 176.094 -0.256 0.000 1.247 135 V CA 1.439 63.519 62.300 -0.366 0.000 1.198 135 V CB -1.028 30.532 31.823 -0.438 0.000 0.977 135 V HN 0.616 nan 8.190 nan 0.000 0.445 136 Q N -0.345 119.284 119.800 -0.285 0.000 2.217 136 Q HA 0.314 4.645 4.340 -0.015 0.000 0.217 136 Q C -0.082 175.763 176.000 -0.259 0.000 0.844 136 Q CA -0.078 55.589 55.803 -0.228 0.000 0.957 136 Q CB 0.711 29.331 28.738 -0.197 0.000 1.127 136 Q HN 0.632 nan 8.270 nan 0.000 0.503 137 Q N 0.393 119.986 119.800 -0.344 0.000 2.377 137 Q HA 0.244 4.575 4.340 -0.015 0.000 0.271 137 Q C -2.012 173.889 176.000 -0.165 0.000 1.077 137 Q CA -2.107 53.493 55.803 -0.337 0.000 0.820 137 Q CB 1.549 29.803 28.738 -0.806 0.000 1.347 137 Q HN -0.099 nan 8.270 nan 0.000 0.444 138 P HA -0.105 nan 4.420 nan 0.000 0.226 138 P C 0.078 177.397 177.300 0.032 0.000 1.153 138 P CA 1.196 64.291 63.100 -0.009 0.000 0.777 138 P CB 0.416 32.124 31.700 0.013 0.000 0.794 139 D N -1.740 118.701 120.400 0.069 0.000 2.650 139 D HA 0.139 4.770 4.640 -0.015 0.000 0.265 139 D C 1.551 178.010 176.300 0.265 0.000 1.339 139 D CA -0.461 53.642 54.000 0.172 0.000 0.816 139 D CB -0.937 39.991 40.800 0.213 0.000 1.091 139 D HN -0.010 nan 8.370 nan 0.000 0.483 140 G N 0.340 109.207 108.800 0.111 0.000 2.422 140 G HA2 0.082 4.033 3.960 -0.015 0.000 0.218 140 G HA3 0.082 4.033 3.960 -0.015 0.000 0.218 140 G C 0.653 175.686 174.900 0.221 0.000 1.140 140 G CA 0.429 45.590 45.100 0.102 0.000 0.775 140 G HN 0.294 nan 8.290 nan 0.000 0.545 141 L N -0.614 120.733 121.223 0.207 0.000 2.301 141 L HA 0.769 5.100 4.340 -0.015 0.000 0.264 141 L C -0.530 176.423 176.870 0.139 0.000 1.016 141 L CA -1.167 53.821 54.840 0.247 0.000 0.821 141 L CB 2.448 44.540 42.059 0.055 0.000 1.346 141 L HN 0.038 nan 8.230 nan 0.000 0.429 142 A N 1.371 124.221 122.820 0.050 0.000 2.408 142 A HA 0.759 5.070 4.320 -0.015 0.000 0.295 142 A C -1.331 176.128 177.584 -0.208 0.000 1.040 142 A CA -0.432 51.413 52.037 -0.321 0.000 0.707 142 A CB 1.669 20.202 19.000 -0.777 0.000 1.235 142 A HN 0.319 nan 8.150 nan 0.000 0.418 143 V N 3.516 123.143 119.914 -0.478 0.000 2.444 143 V HA 0.409 4.520 4.120 -0.015 0.000 0.294 143 V C -0.188 175.741 176.094 -0.275 0.000 1.022 143 V CA -0.525 61.497 62.300 -0.463 0.000 0.850 143 V CB 1.620 32.833 31.823 -1.018 0.000 0.992 143 V HN 0.836 nan 8.190 nan 0.000 0.426 144 L N 4.263 125.468 121.223 -0.030 0.000 2.265 144 L HA 0.722 5.053 4.340 -0.015 0.000 0.288 144 L C 0.596 177.543 176.870 0.128 0.000 1.058 144 L CA 0.010 54.861 54.840 0.019 0.000 0.809 144 L CB 1.195 43.291 42.059 0.062 0.000 1.179 144 L HN 0.836 nan 8.230 nan 0.000 0.429 145 G N 5.922 114.819 108.800 0.163 0.000 2.416 145 G HA2 0.649 4.600 3.960 -0.015 0.000 0.324 145 G HA3 0.649 4.600 3.960 -0.015 0.000 0.324 145 G C -0.943 173.906 174.900 -0.085 0.000 1.194 145 G CA -0.415 44.803 45.100 0.197 0.000 0.922 145 G HN 0.550 nan 8.290 nan 0.000 0.467 146 I N 1.714 122.199 120.570 -0.140 0.000 2.447 146 I HA 0.324 4.485 4.170 -0.015 0.000 0.287 146 I C -0.780 175.212 176.117 -0.209 0.000 1.023 146 I CA -0.656 60.538 61.300 -0.177 0.000 1.083 146 I CB 1.983 39.952 38.000 -0.052 0.000 1.245 146 I HN 0.262 nan 8.210 nan 0.000 0.434 147 F N 5.991 125.911 119.950 -0.049 0.000 2.389 147 F HA 0.399 4.917 4.527 -0.015 0.000 0.337 147 F C -0.057 175.684 175.800 -0.098 0.000 1.112 147 F CA -0.406 57.485 58.000 -0.181 0.000 1.192 147 F CB 0.559 39.089 39.000 -0.783 0.000 1.185 147 F HN 0.154 nan 8.300 nan 0.000 0.552 148 L N 3.017 124.368 121.223 0.213 0.000 2.333 148 L HA 0.443 4.774 4.340 -0.015 0.000 0.280 148 L C -0.463 176.535 176.870 0.214 0.000 1.004 148 L CA -0.683 54.265 54.840 0.181 0.000 0.820 148 L CB 1.723 43.894 42.059 0.186 0.000 1.247 148 L HN 0.597 nan 8.230 nan 0.000 0.416 149 K N 2.023 122.528 120.400 0.174 0.000 2.259 149 K HA 0.774 5.085 4.320 -0.015 0.000 0.249 149 K C -1.149 175.507 176.600 0.093 0.000 0.942 149 K CA -0.905 55.502 56.287 0.199 0.000 0.816 149 K CB 2.045 34.688 32.500 0.239 0.000 1.155 149 K HN 0.149 nan 8.250 nan 0.000 0.428 150 V N 2.513 122.465 119.914 0.064 0.000 2.427 150 V HA 0.412 4.523 4.120 -0.015 0.000 0.268 150 V C 0.547 176.654 176.094 0.021 0.000 1.046 150 V CA 0.776 63.087 62.300 0.019 0.000 0.970 150 V CB 0.173 31.998 31.823 0.005 0.000 1.001 150 V HN 1.080 nan 8.190 nan 0.000 0.476 151 G N 3.785 112.592 108.800 0.013 0.000 3.206 151 G HA2 0.269 4.220 3.960 -0.015 0.000 0.146 151 G HA3 0.269 4.220 3.960 -0.015 0.000 0.146 151 G C -0.298 174.606 174.900 0.006 0.000 1.214 151 G CA -0.179 44.930 45.100 0.014 0.000 1.297 151 G HN 0.518 nan 8.290 nan 0.000 0.659 152 S N 0.713 116.420 115.700 0.011 0.000 2.592 152 S HA 0.616 5.077 4.470 -0.015 0.000 0.271 152 S C 0.656 175.260 174.600 0.008 0.000 1.326 152 S CA 0.164 58.369 58.200 0.009 0.000 1.024 152 S CB 1.297 64.504 63.200 0.013 0.000 0.921 152 S HN 1.091 nan 8.310 nan 0.000 0.527 153 A N 1.877 124.701 122.820 0.006 0.000 2.445 153 A HA 0.375 4.686 4.320 -0.015 0.000 0.242 153 A C 0.174 177.772 177.584 0.023 0.000 1.075 153 A CA -0.068 51.973 52.037 0.007 0.000 0.777 153 A CB 0.001 19.006 19.000 0.008 0.000 1.013 153 A HN 0.608 nan 8.150 nan 0.000 0.493 154 K N 2.882 123.303 120.400 0.034 0.000 2.334 154 K HA 0.460 4.771 4.320 -0.015 0.000 0.265 154 K C -2.283 174.364 176.600 0.078 0.000 1.039 154 K CA -2.060 54.263 56.287 0.060 0.000 0.920 154 K CB 1.191 33.738 32.500 0.078 0.000 1.160 154 K HN 0.286 nan 8.250 nan 0.000 0.451 155 P HA -0.191 nan 4.420 nan 0.000 0.214 155 P C 0.930 178.299 177.300 0.115 0.000 1.169 155 P CA 1.630 64.773 63.100 0.073 0.000 0.908 155 P CB 0.152 31.883 31.700 0.051 0.000 0.791 156 G N -1.062 107.813 108.800 0.124 0.000 2.527 156 G HA2 -0.210 3.741 3.960 -0.015 0.000 0.219 156 G HA3 -0.210 3.741 3.960 -0.015 0.000 0.219 156 G C 1.336 176.445 174.900 0.348 0.000 1.117 156 G CA 0.339 45.540 45.100 0.169 0.000 0.759 156 G HN 0.245 nan 8.290 nan 0.000 0.556 157 L N -0.559 120.842 121.223 0.297 0.000 2.416 157 L HA 0.314 4.645 4.340 -0.015 0.000 0.216 157 L C 2.522 179.561 176.870 0.281 0.000 1.098 157 L CA 1.053 56.097 54.840 0.341 0.000 0.840 157 L CB -0.049 42.156 42.059 0.243 0.000 0.981 157 L HN 0.169 nan 8.230 nan 0.000 0.462 158 Q N 0.332 120.260 119.800 0.213 0.000 2.152 158 Q HA -0.254 4.077 4.340 -0.015 0.000 0.206 158 Q C 2.116 178.221 176.000 0.175 0.000 0.985 158 Q CA 1.912 57.806 55.803 0.153 0.000 0.863 158 Q CB -0.117 28.687 28.738 0.109 0.000 0.904 158 Q HN 0.443 nan 8.270 nan 0.000 0.422 159 K N -1.089 119.477 120.400 0.277 0.000 2.103 159 K HA -0.115 4.196 4.320 -0.015 0.000 0.207 159 K C 1.909 178.686 176.600 0.295 0.000 1.048 159 K CA 1.372 57.839 56.287 0.301 0.000 0.930 159 K CB -0.037 32.713 32.500 0.417 0.000 0.716 159 K HN 0.101 nan 8.250 nan 0.000 0.444 160 V N 0.634 120.690 119.914 0.236 0.000 2.323 160 V HA -0.207 3.904 4.120 -0.015 0.000 0.244 160 V C 2.246 178.250 176.094 -0.150 0.000 1.041 160 V CA 1.327 63.623 62.300 -0.006 0.000 1.025 160 V CB -0.234 31.620 31.823 0.052 0.000 0.656 160 V HN 0.065 nan 8.190 nan 0.000 0.451 161 V N 0.452 120.348 119.914 -0.030 0.000 2.252 161 V HA -0.312 3.799 4.120 -0.015 0.000 0.249 161 V C 2.280 178.309 176.094 -0.108 0.000 1.056 161 V CA 2.408 64.666 62.300 -0.069 0.000 1.022 161 V CB -0.732 31.106 31.823 0.024 0.000 0.641 161 V HN 0.573 nan 8.190 nan 0.000 0.445 162 D N -0.671 119.706 120.400 -0.039 0.000 2.218 162 D HA -0.115 4.516 4.640 -0.015 0.000 0.204 162 D C 1.898 178.156 176.300 -0.069 0.000 0.976 162 D CA 1.192 55.172 54.000 -0.033 0.000 0.853 162 D CB -0.102 40.708 40.800 0.017 0.000 0.939 162 D HN 0.393 nan 8.370 nan 0.000 0.481 163 V N 0.505 120.354 119.914 -0.108 0.000 3.406 163 V HA -0.005 4.106 4.120 -0.015 0.000 0.263 163 V C 2.037 177.973 176.094 -0.262 0.000 1.172 163 V CA 0.345 62.555 62.300 -0.149 0.000 1.140 163 V CB -0.197 31.541 31.823 -0.140 0.000 0.784 163 V HN 0.130 nan 8.190 nan 0.000 0.467 164 L N -0.336 120.682 121.223 -0.342 0.000 2.127 164 L HA -0.160 4.171 4.340 -0.015 0.000 0.211 164 L C 2.322 179.035 176.870 -0.261 0.000 1.089 164 L CA 1.788 56.379 54.840 -0.415 0.000 0.757 164 L CB -0.757 40.997 42.059 -0.508 0.000 0.899 164 L HN 0.334 nan 8.230 nan 0.000 0.434 165 D N -0.217 120.075 120.400 -0.180 0.000 2.149 165 D HA -0.153 4.478 4.640 -0.015 0.000 0.198 165 D C 2.273 178.505 176.300 -0.112 0.000 0.990 165 D CA 1.359 55.285 54.000 -0.123 0.000 0.839 165 D CB 0.073 40.821 40.800 -0.086 0.000 0.948 165 D HN 0.200 nan 8.370 nan 0.000 0.460 166 S N 0.005 115.631 115.700 -0.123 0.000 2.489 166 S HA -0.003 4.458 4.470 -0.015 0.000 0.228 166 S C 1.540 176.071 174.600 -0.114 0.000 0.995 166 S CA 0.152 58.290 58.200 -0.103 0.000 0.934 166 S CB 0.123 63.266 63.200 -0.095 0.000 0.771 166 S HN 0.426 nan 8.310 nan 0.000 0.522 167 I N -1.718 118.761 120.570 -0.152 0.000 2.979 167 I HA 0.457 4.618 4.170 -0.015 0.000 0.337 167 I C 0.825 176.864 176.117 -0.129 0.000 1.453 167 I CA -0.510 60.705 61.300 -0.142 0.000 0.891 167 I CB 0.425 38.316 38.000 -0.182 0.000 1.887 167 I HN -0.155 nan 8.210 nan 0.000 0.546 168 K N 1.696 122.034 120.400 -0.104 0.000 2.002 168 K HA -0.063 4.248 4.320 -0.015 0.000 0.209 168 K C 0.967 177.538 176.600 -0.049 0.000 1.048 168 K CA 2.056 58.294 56.287 -0.081 0.000 0.930 168 K CB 0.035 32.497 32.500 -0.063 0.000 0.714 168 K HN 0.706 nan 8.250 nan 0.000 0.438 169 T N -1.308 113.224 114.554 -0.036 0.000 2.936 169 T HA 0.225 4.566 4.350 -0.015 0.000 0.282 169 T C -0.414 174.278 174.700 -0.014 0.000 1.003 169 T CA -1.038 61.054 62.100 -0.014 0.000 1.005 169 T CB 1.675 70.538 68.868 -0.008 0.000 1.097 169 T HN 0.118 nan 8.240 nan 0.000 0.532 170 K N -0.001 120.401 120.400 0.003 0.000 2.484 170 K HA 0.324 4.635 4.320 -0.015 0.000 0.280 170 K C 1.372 177.961 176.600 -0.018 0.000 1.013 170 K CA 1.159 57.444 56.287 -0.003 0.000 1.029 170 K CB -0.601 31.906 32.500 0.013 0.000 0.902 170 K HN 1.088 nan 8.250 nan 0.000 0.481 171 G N 3.101 111.883 108.800 -0.030 0.000 2.254 171 G HA2 -0.197 3.754 3.960 -0.015 0.000 0.225 171 G HA3 -0.197 3.754 3.960 -0.015 0.000 0.225 171 G C -0.389 174.488 174.900 -0.038 0.000 1.003 171 G CA -0.218 44.864 45.100 -0.031 0.000 0.622 171 G HN 0.550 nan 8.290 nan 0.000 0.507 172 K N 1.541 121.915 120.400 -0.043 0.000 2.270 172 K HA 0.599 4.910 4.320 -0.015 0.000 0.276 172 K C 0.469 177.029 176.600 -0.066 0.000 1.023 172 K CA 0.639 56.895 56.287 -0.052 0.000 0.955 172 K CB 1.495 33.960 32.500 -0.058 0.000 0.975 172 K HN 0.903 nan 8.250 nan 0.000 0.471 173 S N -0.597 115.063 115.700 -0.066 0.000 2.588 173 S HA 0.852 5.313 4.470 -0.015 0.000 0.275 173 S C -1.283 173.275 174.600 -0.070 0.000 1.130 173 S CA -0.977 57.178 58.200 -0.076 0.000 0.855 173 S CB 2.211 65.373 63.200 -0.064 0.000 1.116 173 S HN 0.647 nan 8.310 nan 0.000 0.472 174 A N 1.152 123.927 122.820 -0.074 0.000 2.520 174 A HA 0.675 4.986 4.320 -0.015 0.000 0.298 174 A C -1.256 176.332 177.584 0.006 0.000 1.051 174 A CA -0.790 51.223 52.037 -0.040 0.000 0.690 174 A CB 0.926 19.894 19.000 -0.052 0.000 1.281 174 A HN 0.784 nan 8.150 nan 0.000 0.402 175 D N 0.360 120.776 120.400 0.026 0.000 2.506 175 D HA 0.253 4.884 4.640 -0.015 0.000 0.234 175 D C -0.926 175.463 176.300 0.148 0.000 1.143 175 D CA 1.486 55.514 54.000 0.047 0.000 0.871 175 D CB 0.366 41.179 40.800 0.021 0.000 1.190 175 D HN 0.373 nan 8.370 nan 0.000 0.459 176 F N 1.563 121.459 119.950 -0.090 0.000 2.824 176 F HA 0.085 4.611 4.527 -0.002 0.000 0.368 176 F C -0.207 175.547 175.800 -0.078 0.000 1.398 176 F CA -0.483 57.459 58.000 -0.096 0.000 1.142 176 F CB 0.341 39.249 39.000 -0.153 0.000 1.997 176 F HN 0.132 nan 8.300 nan 0.000 0.598 177 T N -1.402 113.039 114.554 -0.188 0.000 2.927 177 T HA 0.384 4.725 4.350 -0.015 0.000 0.281 177 T C 0.324 174.903 174.700 -0.202 0.000 0.998 177 T CA -0.244 61.755 62.100 -0.168 0.000 1.019 177 T CB 1.256 70.076 68.868 -0.080 0.000 1.061 177 T HN 0.452 nan 8.240 nan 0.000 0.518 178 N N -1.190 117.444 118.700 -0.110 0.000 2.754 178 N HA -0.178 4.553 4.740 -0.015 0.000 0.248 178 N C -1.170 174.306 175.510 -0.058 0.000 1.093 178 N CA 0.435 53.445 53.050 -0.066 0.000 0.699 178 N CB -1.869 36.581 38.487 -0.061 0.000 1.016 178 N HN 0.632 nan 8.380 nan 0.000 0.552 179 F N 1.353 121.188 119.950 -0.191 0.000 2.410 179 F HA 0.386 4.908 4.527 -0.007 0.000 0.349 179 F C 0.047 175.915 175.800 0.114 0.000 1.117 179 F CA -1.133 56.803 58.000 -0.107 0.000 1.104 179 F CB 0.887 39.785 39.000 -0.170 0.000 1.122 179 F HN -0.018 nan 8.300 nan 0.000 0.483 180 D N 8.588 128.594 120.400 -0.656 0.000 2.373 180 D HA 0.310 4.941 4.640 -0.015 0.000 0.227 180 D C -1.881 174.110 176.300 -0.516 0.000 1.091 180 D CA -2.522 51.265 54.000 -0.354 0.000 0.840 180 D CB 1.894 42.559 40.800 -0.225 0.000 1.060 180 D HN 0.253 nan 8.370 nan 0.000 0.502 181 P HA -0.052 nan 4.420 nan 0.000 0.222 181 P C 1.115 178.437 177.300 0.036 0.000 1.147 181 P CA 0.540 63.663 63.100 0.038 0.000 0.790 181 P CB 0.338 31.996 31.700 -0.070 0.000 0.780 182 R N -0.328 120.205 120.500 0.056 0.000 2.200 182 R HA -0.039 4.292 4.340 -0.015 0.000 0.234 182 R C 2.401 178.707 176.300 0.011 0.000 1.127 182 R CA 1.318 57.465 56.100 0.078 0.000 0.989 182 R CB -1.119 29.212 30.300 0.053 0.000 0.869 182 R HN 0.245 nan 8.270 nan 0.000 0.459 183 G N 0.360 109.130 108.800 -0.049 0.000 2.679 183 G HA2 -0.118 3.833 3.960 -0.015 0.000 0.212 183 G HA3 -0.118 3.833 3.960 -0.015 0.000 0.212 183 G C 1.183 176.114 174.900 0.050 0.000 1.137 183 G CA 0.171 45.258 45.100 -0.020 0.000 0.787 183 G HN 0.187 nan 8.290 nan 0.000 0.534 184 L N 0.008 121.268 121.223 0.061 0.000 2.640 184 L HA 0.379 4.710 4.340 -0.015 0.000 0.230 184 L C 0.454 177.352 176.870 0.047 0.000 1.123 184 L CA -0.199 54.687 54.840 0.076 0.000 0.900 184 L CB 0.047 42.120 42.059 0.024 0.000 1.146 184 L HN 0.059 nan 8.230 nan 0.000 0.484 185 L N 1.875 123.120 121.223 0.037 0.000 2.350 185 L HA 0.350 4.681 4.340 -0.015 0.000 0.275 185 L C -1.730 175.146 176.870 0.010 0.000 1.099 185 L CA -1.819 53.032 54.840 0.019 0.000 0.808 185 L CB 0.543 42.608 42.059 0.010 0.000 1.149 185 L HN -0.131 nan 8.230 nan 0.000 0.442 186 P HA 0.001 nan 4.420 nan 0.000 0.274 186 P C 0.183 177.472 177.300 -0.019 0.000 1.260 186 P CA -0.303 62.794 63.100 -0.006 0.000 0.793 186 P CB 0.978 32.672 31.700 -0.010 0.000 1.048 187 E N -0.130 120.056 120.200 -0.024 0.000 2.072 187 E HA -0.075 4.266 4.350 -0.015 0.000 0.191 187 E C 0.554 177.126 176.600 -0.046 0.000 0.985 187 E CA 0.568 56.949 56.400 -0.032 0.000 0.801 187 E CB -0.019 29.663 29.700 -0.030 0.000 0.750 187 E HN 0.390 nan 8.360 nan 0.000 0.452 188 S N -0.525 115.137 115.700 -0.063 0.000 2.578 188 S HA 0.299 4.760 4.470 -0.015 0.000 0.283 188 S C 0.405 174.957 174.600 -0.081 0.000 1.195 188 S CA -0.700 57.449 58.200 -0.084 0.000 1.050 188 S CB 1.107 64.230 63.200 -0.128 0.000 1.012 188 S HN 0.310 nan 8.310 nan 0.000 0.511 189 L N 2.547 123.731 121.223 -0.064 0.000 2.818 189 L HA 0.309 4.640 4.340 -0.015 0.000 0.243 189 L C -0.193 176.701 176.870 0.040 0.000 1.185 189 L CA -0.262 54.566 54.840 -0.021 0.000 0.988 189 L CB -0.030 42.016 42.059 -0.023 0.000 1.292 189 L HN 0.535 nan 8.230 nan 0.000 0.519 190 D N 1.238 121.573 120.400 -0.107 0.000 2.443 190 D HA 0.202 4.833 4.640 -0.015 0.000 0.239 190 D C -0.434 175.763 176.300 -0.172 0.000 1.136 190 D CA 0.768 54.632 54.000 -0.227 0.000 0.879 190 D CB 0.660 41.089 40.800 -0.619 0.000 1.195 190 D HN 0.124 nan 8.370 nan 0.000 0.443 191 Y N -1.447 118.789 120.300 -0.107 0.000 2.670 191 Y HA 0.615 5.157 4.550 -0.015 0.000 0.334 191 Y C -1.425 174.496 175.900 0.034 0.000 1.185 191 Y CA -1.462 56.598 58.100 -0.067 0.000 1.053 191 Y CB 1.060 39.523 38.460 0.004 0.000 1.298 191 Y HN 0.232 nan 8.280 nan 0.000 0.459 192 W N 0.821 122.386 121.300 0.442 0.000 2.627 192 W HA 0.634 5.284 4.660 -0.016 0.000 0.339 192 W C -0.700 176.065 176.519 0.410 0.000 1.058 192 W CA -0.726 56.810 57.345 0.319 0.000 1.223 192 W CB 2.319 31.935 29.460 0.259 0.000 1.389 192 W HN 0.726 nan 8.180 nan 0.000 0.541 193 T N 2.154 117.053 114.554 0.576 0.000 2.916 193 T HA 0.687 5.028 4.350 -0.015 0.000 0.305 193 T C -1.803 173.160 174.700 0.437 0.000 1.119 193 T CA -0.233 62.132 62.100 0.443 0.000 1.008 193 T CB 1.560 70.642 68.868 0.357 0.000 1.129 193 T HN 0.340 nan 8.240 nan 0.000 0.480 194 Y N 1.375 121.814 120.300 0.232 0.000 2.573 194 Y HA 0.670 5.211 4.550 -0.016 0.000 0.328 194 Y C -3.326 172.713 175.900 0.232 0.000 1.170 194 Y CA -2.397 55.817 58.100 0.191 0.000 1.078 194 Y CB 0.497 39.051 38.460 0.157 0.000 1.341 194 Y HN 0.433 nan 8.280 nan 0.000 0.459 195 P HA 0.502 nan 4.420 nan 0.000 0.282 195 P C -0.250 177.153 177.300 0.173 0.000 1.274 195 P CA 0.550 63.709 63.100 0.097 0.000 0.770 195 P CB 1.588 33.364 31.700 0.127 0.000 0.867 196 G N 1.651 110.537 108.800 0.143 0.000 2.976 196 G HA2 0.666 4.617 3.960 -0.015 0.000 0.276 196 G HA3 0.666 4.617 3.960 -0.015 0.000 0.276 196 G C -1.041 174.032 174.900 0.289 0.000 1.207 196 G CA -0.404 44.882 45.100 0.309 0.000 0.803 196 G HN 0.629 nan 8.290 nan 0.000 0.572 197 S N -1.341 114.608 115.700 0.414 0.000 2.697 197 S HA 0.651 5.112 4.470 -0.015 0.000 0.289 197 S C -0.783 174.051 174.600 0.390 0.000 1.149 197 S CA -0.595 57.783 58.200 0.296 0.000 0.850 197 S CB 2.044 65.362 63.200 0.196 0.000 1.151 197 S HN 0.578 nan 8.310 nan 0.000 0.491 198 E N 0.570 120.897 120.200 0.212 0.000 2.408 198 E HA 0.246 4.587 4.350 -0.015 0.000 0.259 198 E C 0.685 177.431 176.600 0.243 0.000 1.110 198 E CA 0.409 56.942 56.400 0.221 0.000 0.929 198 E CB 0.501 30.257 29.700 0.093 0.000 0.971 198 E HN 0.786 nan 8.360 nan 0.000 0.438 199 T N -2.406 112.330 114.554 0.303 0.000 3.105 199 T HA 0.071 4.412 4.350 -0.015 0.000 0.253 199 T C 0.349 175.192 174.700 0.238 0.000 1.047 199 T CA -0.143 62.125 62.100 0.281 0.000 0.944 199 T CB -0.113 68.928 68.868 0.288 0.000 1.016 199 T HN 0.469 nan 8.240 nan 0.000 0.544 200 T N -1.174 113.362 114.554 -0.030 0.000 2.903 200 T HA 0.637 4.978 4.350 -0.015 0.000 0.299 200 T C -3.394 170.762 174.700 -0.906 0.000 1.093 200 T CA -2.353 59.420 62.100 -0.545 0.000 1.002 200 T CB 1.661 70.324 68.868 -0.342 0.000 1.127 200 T HN -0.239 nan 8.240 nan 0.000 0.488 201 P HA 0.065 nan 4.420 nan 0.000 0.266 201 P C -1.791 174.890 177.300 -1.031 0.000 1.180 201 P CA -0.715 61.327 63.100 -1.764 0.000 0.765 201 P CB -0.085 29.905 31.700 -2.850 0.000 0.806 202 P HA -0.018 nan 4.420 nan 0.000 0.242 202 P C 0.256 177.290 177.300 -0.443 0.000 1.198 202 P CA 0.429 63.123 63.100 -0.677 0.000 0.756 202 P CB -0.344 31.213 31.700 -0.237 0.000 0.911 203 L N -2.958 118.031 121.223 -0.390 0.000 3.781 203 L HA -0.213 4.118 4.340 -0.015 0.000 0.426 203 L C 0.208 177.045 176.870 -0.056 0.000 1.197 203 L CA 0.037 54.772 54.840 -0.176 0.000 0.907 203 L CB -2.108 39.867 42.059 -0.140 0.000 1.812 203 L HN 0.126 nan 8.230 nan 0.000 0.956 204 L N 0.756 121.941 121.223 -0.062 0.000 2.453 204 L HA 0.034 4.365 4.340 -0.015 0.000 0.272 204 L C 1.312 178.187 176.870 0.009 0.000 1.182 204 L CA 0.277 55.097 54.840 -0.032 0.000 0.858 204 L CB 0.300 42.323 42.059 -0.061 0.000 1.120 204 L HN 0.196 nan 8.230 nan 0.000 0.474 205 E N 2.606 122.816 120.200 0.016 0.000 2.261 205 E HA 0.081 4.422 4.350 -0.015 0.000 0.308 205 E C -0.031 176.579 176.600 0.017 0.000 1.400 205 E CA -0.233 56.193 56.400 0.043 0.000 1.542 205 E CB 0.027 29.758 29.700 0.051 0.000 1.369 205 E HN 0.642 nan 8.360 nan 0.000 0.493 206 C N 0.372 119.669 119.300 -0.005 0.000 3.385 206 C HA 0.211 4.662 4.460 -0.015 0.000 0.288 206 C C 0.671 175.645 174.990 -0.027 0.000 1.429 206 C CA -0.535 58.464 59.018 -0.031 0.000 1.778 206 C CB -0.386 27.301 27.740 -0.089 0.000 2.503 206 C HN 0.216 nan 8.230 nan 0.000 0.646 207 V N 1.634 121.524 119.914 -0.041 0.000 2.427 207 V HA 0.377 4.488 4.120 -0.015 0.000 0.286 207 V C 0.171 176.154 176.094 -0.184 0.000 1.034 207 V CA 0.291 62.490 62.300 -0.168 0.000 0.893 207 V CB 1.541 33.144 31.823 -0.367 0.000 0.982 207 V HN 0.314 nan 8.190 nan 0.000 0.452 208 T N 4.657 119.062 114.554 -0.247 0.000 2.738 208 T HA 0.312 4.653 4.350 -0.015 0.000 0.298 208 T C -0.606 173.867 174.700 -0.378 0.000 0.962 208 T CA -0.009 61.955 62.100 -0.227 0.000 0.972 208 T CB 0.093 68.839 68.868 -0.205 0.000 0.928 208 T HN 0.575 nan 8.240 nan 0.000 0.474 209 W N 3.764 124.855 121.300 -0.349 0.000 2.351 209 W HA 0.582 5.231 4.660 -0.019 0.000 0.311 209 W C -0.103 176.300 176.519 -0.193 0.000 1.168 209 W CA -0.765 56.374 57.345 -0.343 0.000 1.200 209 W CB 0.569 29.670 29.460 -0.600 0.000 1.221 209 W HN 0.454 nan 8.180 nan 0.000 0.519 210 I N 4.724 125.333 120.570 0.064 0.000 2.466 210 I HA 0.201 4.362 4.170 -0.015 0.000 0.279 210 I C -0.766 175.432 176.117 0.136 0.000 1.033 210 I CA -0.813 60.503 61.300 0.026 0.000 1.123 210 I CB 0.847 38.694 38.000 -0.254 0.000 1.237 210 I HN -0.064 nan 8.210 nan 0.000 0.460 211 V N 6.529 126.600 119.914 0.262 0.000 2.350 211 V HA 0.318 4.429 4.120 -0.015 0.000 0.276 211 V C 0.254 176.523 176.094 0.292 0.000 1.028 211 V CA -0.781 61.649 62.300 0.216 0.000 0.860 211 V CB 1.263 33.209 31.823 0.205 0.000 0.990 211 V HN 0.381 nan 8.190 nan 0.000 0.453 212 L N 4.590 125.889 121.223 0.126 0.000 2.453 212 L HA 0.220 4.551 4.340 -0.015 0.000 0.272 212 L C 1.556 178.503 176.870 0.128 0.000 1.182 212 L CA 0.543 55.427 54.840 0.074 0.000 0.858 212 L CB -0.079 41.984 42.059 0.006 0.000 1.120 212 L HN 0.760 nan 8.230 nan 0.000 0.474 213 K N 2.533 122.851 120.400 -0.137 0.000 2.097 213 K HA -0.086 4.225 4.320 -0.015 0.000 0.205 213 K C 0.606 177.209 176.600 0.004 0.000 1.050 213 K CA 0.897 57.043 56.287 -0.235 0.000 0.938 213 K CB 0.318 32.282 32.500 -0.894 0.000 0.718 213 K HN 0.666 nan 8.250 nan 0.000 0.442 214 E N 1.984 122.148 120.200 -0.060 0.000 2.167 214 E HA 0.183 4.524 4.350 -0.015 0.000 0.284 214 E C -2.450 174.173 176.600 0.038 0.000 1.016 214 E CA -2.869 53.522 56.400 -0.016 0.000 0.817 214 E CB 1.126 30.788 29.700 -0.064 0.000 1.080 214 E HN 0.104 nan 8.360 nan 0.000 0.397 215 P HA 0.204 nan 4.420 nan 0.000 0.279 215 P C -0.429 176.898 177.300 0.044 0.000 1.252 215 P CA -0.310 62.812 63.100 0.035 0.000 0.811 215 P CB 0.648 32.317 31.700 -0.052 0.000 1.035 216 I N -1.613 118.992 120.570 0.058 0.000 2.577 216 I HA 0.673 4.834 4.170 -0.015 0.000 0.305 216 I C -0.062 176.098 176.117 0.071 0.000 0.986 216 I CA -0.895 60.442 61.300 0.062 0.000 1.189 216 I CB 1.889 39.932 38.000 0.072 0.000 1.355 216 I HN 0.273 nan 8.210 nan 0.000 0.476 217 S N 4.387 120.122 115.700 0.058 0.000 2.509 217 S HA 0.813 5.274 4.470 -0.015 0.000 0.297 217 S C -0.362 174.258 174.600 0.034 0.000 1.118 217 S CA -0.514 57.716 58.200 0.051 0.000 1.074 217 S CB 1.698 64.924 63.200 0.043 0.000 1.038 217 S HN 1.084 nan 8.310 nan 0.000 0.498 218 V N -0.007 119.912 119.914 0.009 0.000 2.962 218 V HA 0.900 5.011 4.120 -0.015 0.000 0.313 218 V C -0.029 176.038 176.094 -0.046 0.000 1.099 218 V CA -0.606 61.675 62.300 -0.032 0.000 0.971 218 V CB 1.390 33.156 31.823 -0.095 0.000 1.028 218 V HN 1.229 nan 8.190 nan 0.000 0.430 219 S N 1.749 117.416 115.700 -0.056 0.000 2.617 219 S HA 0.328 4.789 4.470 -0.015 0.000 0.269 219 S C 1.322 175.875 174.600 -0.078 0.000 1.292 219 S CA 0.409 58.580 58.200 -0.048 0.000 1.010 219 S CB 1.284 64.464 63.200 -0.033 0.000 0.944 219 S HN 1.421 nan 8.310 nan 0.000 0.536 220 S N 1.151 116.817 115.700 -0.056 0.000 2.374 220 S HA -0.168 4.293 4.470 -0.015 0.000 0.227 220 S C 1.922 176.476 174.600 -0.076 0.000 1.037 220 S CA 1.726 59.891 58.200 -0.059 0.000 1.024 220 S CB -0.794 62.387 63.200 -0.032 0.000 0.861 220 S HN 0.843 nan 8.310 nan 0.000 0.456 221 E N 1.081 121.243 120.200 -0.063 0.000 2.153 221 E HA -0.185 4.156 4.350 -0.015 0.000 0.194 221 E C 2.048 178.594 176.600 -0.091 0.000 0.988 221 E CA 0.999 57.363 56.400 -0.061 0.000 0.811 221 E CB -0.783 28.893 29.700 -0.039 0.000 0.746 221 E HN 0.676 nan 8.360 nan 0.000 0.466 222 Q N 0.614 120.342 119.800 -0.120 0.000 2.046 222 Q HA -0.056 4.275 4.340 -0.015 0.000 0.200 222 Q C 2.433 178.218 176.000 -0.360 0.000 0.975 222 Q CA 1.448 57.147 55.803 -0.174 0.000 0.836 222 Q CB -0.164 28.475 28.738 -0.166 0.000 0.896 222 Q HN 0.181 nan 8.270 nan 0.000 0.428 223 V N 0.996 120.655 119.914 -0.425 0.000 2.515 223 V HA -0.209 3.902 4.120 -0.015 0.000 0.250 223 V C 2.017 177.923 176.094 -0.315 0.000 1.058 223 V CA 1.199 63.148 62.300 -0.584 0.000 1.064 223 V CB -0.296 31.290 31.823 -0.396 0.000 0.675 223 V HN 0.340 nan 8.190 nan 0.000 0.461 224 L N -0.142 120.983 121.223 -0.163 0.000 2.013 224 L HA -0.268 4.063 4.340 -0.015 0.000 0.212 224 L C 2.666 179.502 176.870 -0.057 0.000 1.073 224 L CA 2.333 57.129 54.840 -0.074 0.000 0.753 224 L CB -0.708 41.322 42.059 -0.047 0.000 0.890 224 L HN 0.321 nan 8.230 nan 0.000 0.432 225 K N -0.788 119.576 120.400 -0.060 0.000 2.147 225 K HA -0.169 4.142 4.320 -0.015 0.000 0.205 225 K C 2.045 178.615 176.600 -0.050 0.000 1.049 225 K CA 1.196 57.455 56.287 -0.047 0.000 0.936 225 K CB -0.273 32.196 32.500 -0.052 0.000 0.722 225 K HN 0.102 nan 8.250 nan 0.000 0.446 226 F N 1.736 121.432 119.950 -0.424 0.000 2.134 226 F HA -0.102 4.423 4.527 -0.002 0.000 0.299 226 F C 2.059 177.617 175.800 -0.404 0.000 1.097 226 F CA 1.155 58.720 58.000 -0.725 0.000 1.264 226 F CB -0.541 37.671 39.000 -1.313 0.000 1.001 226 F HN -0.063 nan 8.300 nan 0.000 0.479 227 R N 0.159 120.667 120.500 0.013 0.000 2.357 227 R HA -0.079 4.252 4.340 -0.015 0.000 0.202 227 R C 1.391 177.757 176.300 0.110 0.000 1.047 227 R CA 0.602 56.817 56.100 0.192 0.000 1.034 227 R CB -0.307 30.097 30.300 0.173 0.000 0.875 227 R HN 0.290 nan 8.270 nan 0.000 0.473 228 K N -0.010 120.409 120.400 0.033 0.000 2.358 228 K HA 0.105 4.416 4.320 -0.015 0.000 0.197 228 K C -0.136 176.455 176.600 -0.016 0.000 1.025 228 K CA -0.197 56.091 56.287 0.002 0.000 1.104 228 K CB 0.399 32.882 32.500 -0.028 0.000 0.855 228 K HN -0.074 nan 8.250 nan 0.000 0.531 229 L N 1.364 122.587 121.223 -0.001 0.000 2.453 229 L HA 0.133 4.464 4.340 -0.015 0.000 0.261 229 L C -0.097 176.756 176.870 -0.029 0.000 1.179 229 L CA 0.284 55.116 54.840 -0.013 0.000 0.813 229 L CB 0.640 42.724 42.059 0.041 0.000 1.110 229 L HN 0.072 nan 8.230 nan 0.000 0.466 230 N N 1.018 119.696 118.700 -0.036 0.000 2.314 230 N HA 0.255 4.986 4.740 -0.015 0.000 0.304 230 N C 0.070 175.584 175.510 0.008 0.000 1.073 230 N CA -0.626 52.408 53.050 -0.026 0.000 0.822 230 N CB 1.470 39.965 38.487 0.013 0.000 1.280 230 N HN 0.354 nan 8.380 nan 0.000 0.489 231 F N 0.773 120.754 119.950 0.052 0.000 2.163 231 F HA -0.063 4.434 4.527 -0.051 0.000 0.297 231 F C 1.752 177.554 175.800 0.003 0.000 1.094 231 F CA 0.427 58.446 58.000 0.032 0.000 1.290 231 F CB -0.312 38.711 39.000 0.038 0.000 1.017 231 F HN 0.511 nan 8.300 nan 0.000 0.483 232 N N 0.937 119.754 118.700 0.195 0.000 2.371 232 N HA 0.092 4.823 4.740 -0.015 0.000 0.243 232 N C 0.387 175.930 175.510 0.055 0.000 1.287 232 N CA 0.465 53.574 53.050 0.097 0.000 0.911 232 N CB 0.528 39.062 38.487 0.079 0.000 1.142 232 N HN 0.128 nan 8.380 nan 0.000 0.451 233 G N -0.672 108.146 108.800 0.030 0.000 2.476 233 G HA2 0.137 4.088 3.960 -0.015 0.000 0.286 233 G HA3 0.137 4.088 3.960 -0.015 0.000 0.286 233 G C -0.404 174.501 174.900 0.008 0.000 1.177 233 G CA -0.603 44.504 45.100 0.011 0.000 0.870 233 G HN 0.762 nan 8.290 nan 0.000 0.528 234 E N -0.214 119.986 120.200 -0.000 0.000 2.529 234 E HA 0.289 4.630 4.350 -0.015 0.000 0.259 234 E C 1.345 177.945 176.600 -0.001 0.000 0.966 234 E CA 1.085 57.483 56.400 -0.003 0.000 0.937 234 E CB -0.022 29.672 29.700 -0.009 0.000 0.923 234 E HN 1.090 nan 8.360 nan 0.000 0.468 235 G N 3.491 112.291 108.800 0.001 0.000 2.157 235 G HA2 -0.270 3.681 3.960 -0.015 0.000 0.248 235 G HA3 -0.270 3.681 3.960 -0.015 0.000 0.248 235 G C -0.204 174.698 174.900 0.004 0.000 0.979 235 G CA 0.410 45.511 45.100 0.001 0.000 0.650 235 G HN 0.586 nan 8.290 nan 0.000 0.529 236 E N 0.277 120.482 120.200 0.009 0.000 2.281 236 E HA 0.520 4.861 4.350 -0.015 0.000 0.262 236 E C -2.596 174.016 176.600 0.019 0.000 0.933 236 E CA -2.395 54.012 56.400 0.012 0.000 0.809 236 E CB 1.277 30.985 29.700 0.014 0.000 1.242 236 E HN 0.057 nan 8.360 nan 0.000 0.418 237 P HA -0.113 nan 4.420 nan 0.000 0.261 237 P C -0.801 176.523 177.300 0.041 0.000 1.173 237 P CA 0.480 63.596 63.100 0.027 0.000 0.760 237 P CB 0.321 32.037 31.700 0.026 0.000 0.783 238 E N 2.440 122.665 120.200 0.042 0.000 2.223 238 E HA 0.064 4.405 4.350 -0.015 0.000 0.282 238 E C -0.459 176.186 176.600 0.075 0.000 1.046 238 E CA -0.320 56.111 56.400 0.051 0.000 0.857 238 E CB 0.378 30.100 29.700 0.037 0.000 1.055 238 E HN 0.367 nan 8.360 nan 0.000 0.409 239 E N 5.769 126.033 120.200 0.106 0.000 2.182 239 E HA 0.202 4.543 4.350 -0.015 0.000 0.258 239 E C -0.751 175.939 176.600 0.150 0.000 0.879 239 E CA -0.622 55.882 56.400 0.173 0.000 0.754 239 E CB 0.788 30.642 29.700 0.257 0.000 1.162 239 E HN 0.567 nan 8.360 nan 0.000 0.419 240 L N 4.145 125.426 121.223 0.096 0.000 2.485 240 L HA 0.152 4.483 4.340 -0.015 0.000 0.275 240 L C 0.762 177.486 176.870 -0.243 0.000 1.207 240 L CA 0.315 55.150 54.840 -0.008 0.000 0.855 240 L CB 0.482 42.567 42.059 0.043 0.000 1.114 240 L HN 0.603 nan 8.230 nan 0.000 0.485 241 M N 5.745 125.075 119.600 -0.449 0.000 2.435 241 M HA 0.410 4.881 4.480 -0.015 0.000 0.344 241 M C -0.949 175.157 176.300 -0.324 0.000 1.329 241 M CA -0.431 54.236 55.300 -1.055 0.000 1.320 241 M CB 0.081 32.282 32.600 -0.666 0.000 1.309 241 M HN 0.456 nan 8.290 nan 0.000 0.451 242 V N 0.898 120.615 119.914 -0.328 0.000 3.147 242 V HA 0.541 4.652 4.120 -0.015 0.000 0.306 242 V C -0.400 175.672 176.094 -0.036 0.000 1.209 242 V CA -0.911 61.358 62.300 -0.052 0.000 1.023 242 V CB 1.918 33.830 31.823 0.149 0.000 1.059 242 V HN 0.759 nan 8.190 nan 0.000 0.435 243 D N 2.201 122.610 120.400 0.016 0.000 2.708 243 D HA -0.161 4.470 4.640 -0.015 0.000 0.236 243 D C 0.432 176.499 176.300 -0.389 0.000 1.146 243 D CA 1.396 55.411 54.000 0.024 0.000 0.662 243 D CB -0.779 40.021 40.800 -0.001 0.000 1.059 243 D HN 1.074 nan 8.370 nan 0.000 0.428 244 N N 0.379 118.799 118.700 -0.465 0.000 2.652 244 N HA -0.004 4.727 4.740 -0.015 0.000 0.259 244 N C 0.122 175.303 175.510 -0.548 0.000 1.240 244 N CA -0.385 52.016 53.050 -1.082 0.000 0.951 244 N CB -0.552 37.498 38.487 -0.728 0.000 1.281 244 N HN 0.474 nan 8.380 nan 0.000 0.507 245 W N -0.589 120.575 121.300 -0.226 0.000 2.706 245 W HA 0.560 5.210 4.660 -0.016 0.000 0.346 245 W C -0.492 176.185 176.519 0.263 0.000 1.071 245 W CA -1.137 56.287 57.345 0.132 0.000 1.206 245 W CB 0.773 30.293 29.460 0.100 0.000 1.413 245 W HN -0.168 nan 8.180 nan 0.000 0.542 246 R N 2.917 123.706 120.500 0.481 0.000 2.407 246 R HA 0.433 4.764 4.340 -0.015 0.000 0.303 246 R C -2.293 174.188 176.300 0.302 0.000 0.981 246 R CA -1.663 54.590 56.100 0.256 0.000 0.905 246 R CB 1.541 31.969 30.300 0.214 0.000 1.099 246 R HN 0.112 nan 8.270 nan 0.000 0.459 247 P HA 0.047 nan 4.420 nan 0.000 0.272 247 P C -0.965 176.380 177.300 0.075 0.000 1.230 247 P CA -0.226 63.008 63.100 0.224 0.000 0.788 247 P CB 0.613 32.382 31.700 0.115 0.000 0.949 248 A N 2.453 125.299 122.820 0.043 0.000 2.483 248 A HA 0.171 4.482 4.320 -0.015 0.000 0.238 248 A C 0.288 177.848 177.584 -0.040 0.000 1.070 248 A CA 0.205 52.218 52.037 -0.040 0.000 0.770 248 A CB -0.343 18.625 19.000 -0.052 0.000 1.008 248 A HN 0.454 nan 8.150 nan 0.000 0.497 249 Q N 0.805 120.570 119.800 -0.058 0.000 2.297 249 Q HA 0.508 4.839 4.340 -0.015 0.000 0.269 249 Q C -2.571 173.398 176.000 -0.051 0.000 1.051 249 Q CA -2.126 53.653 55.803 -0.041 0.000 0.869 249 Q CB 0.578 29.306 28.738 -0.017 0.000 1.346 249 Q HN 0.534 nan 8.270 nan 0.000 0.457 250 P HA -0.015 nan 4.420 nan 0.000 0.265 250 P C 0.540 177.817 177.300 -0.038 0.000 1.193 250 P CA -0.198 62.880 63.100 -0.037 0.000 0.765 250 P CB 0.586 32.271 31.700 -0.025 0.000 0.823 251 L N 3.476 124.666 121.223 -0.055 0.000 2.109 251 L HA -0.020 4.311 4.340 -0.015 0.000 0.207 251 L C 0.667 177.527 176.870 -0.016 0.000 1.086 251 L CA 1.269 56.072 54.840 -0.062 0.000 0.760 251 L CB -1.149 40.854 42.059 -0.094 0.000 0.910 251 L HN 0.421 nan 8.230 nan 0.000 0.437 252 K N 1.562 121.955 120.400 -0.011 0.000 3.451 252 K HA -0.323 3.988 4.320 -0.015 0.000 0.273 252 K C 0.729 177.337 176.600 0.013 0.000 0.944 252 K CA 0.687 56.975 56.287 0.003 0.000 0.734 252 K CB -1.958 30.550 32.500 0.014 0.000 1.437 252 K HN 0.881 nan 8.250 nan 0.000 0.454 253 N N -2.490 116.215 118.700 0.008 0.000 2.723 253 N HA -0.283 4.448 4.740 -0.015 0.000 0.203 253 N C -0.113 175.412 175.510 0.026 0.000 1.197 253 N CA 1.091 54.151 53.050 0.016 0.000 1.848 253 N CB -0.833 37.667 38.487 0.020 0.000 0.911 253 N HN 0.397 nan 8.380 nan 0.000 0.520 254 R N 1.722 122.245 120.500 0.038 0.000 2.862 254 R HA 0.017 4.347 4.340 -0.015 0.000 0.267 254 R C 0.112 176.439 176.300 0.045 0.000 0.995 254 R CA 1.003 57.142 56.100 0.065 0.000 1.140 254 R CB 0.110 30.473 30.300 0.106 0.000 1.031 254 R HN 0.448 nan 8.270 nan 0.000 0.459 255 Q N 1.535 121.376 119.800 0.069 0.000 2.321 255 Q HA 0.339 4.670 4.340 -0.015 0.000 0.270 255 Q C -1.239 174.817 176.000 0.095 0.000 1.032 255 Q CA -0.589 55.247 55.803 0.055 0.000 0.784 255 Q CB 1.436 30.204 28.738 0.049 0.000 1.264 255 Q HN 0.474 nan 8.270 nan 0.000 0.448 256 I N 3.795 124.403 120.570 0.064 0.000 2.342 256 I HA 0.298 4.459 4.170 -0.015 0.000 0.291 256 I C -0.180 176.022 176.117 0.142 0.000 1.010 256 I CA -0.276 61.098 61.300 0.124 0.000 1.308 256 I CB 1.032 39.047 38.000 0.025 0.000 1.400 256 I HN 0.368 nan 8.210 nan 0.000 0.488 257 K N 4.952 125.465 120.400 0.188 0.000 2.156 257 K HA 0.835 5.146 4.320 -0.015 0.000 0.250 257 K C -0.714 175.979 176.600 0.155 0.000 0.955 257 K CA -0.804 55.553 56.287 0.116 0.000 0.855 257 K CB 2.141 34.679 32.500 0.064 0.000 1.101 257 K HN 0.649 nan 8.250 nan 0.000 0.434 258 A N 0.500 123.314 122.820 -0.009 0.000 2.355 258 A HA 0.319 4.630 4.320 -0.015 0.000 0.324 258 A C 0.466 177.842 177.584 -0.347 0.000 1.117 258 A CA -0.673 51.213 52.037 -0.252 0.000 0.785 258 A CB 1.091 19.737 19.000 -0.590 0.000 1.254 258 A HN 0.753 nan 8.150 nan 0.000 0.453 259 S N 0.368 115.790 115.700 -0.463 0.000 2.605 259 S HA 0.418 4.879 4.470 -0.015 0.000 0.217 259 S C 0.106 174.741 174.600 0.057 0.000 0.958 259 S CA 0.258 58.233 58.200 -0.375 0.000 0.919 259 S CB -0.913 61.774 63.200 -0.855 0.000 0.780 259 S HN 1.257 nan 8.310 nan 0.000 0.507 260 F N 0.000 119.931 119.950 -0.032 0.000 2.286 260 F HA 0.000 4.518 4.527 -0.015 0.000 0.279 260 F CA 0.000 57.996 58.000 -0.007 0.000 1.383 260 F CB 0.000 38.896 39.000 -0.173 0.000 1.145 260 F HN 0.000 nan 8.300 nan 0.000 0.574