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 1lrh_1_A DATA FIRST_RESID 1 DATA SEQUENCE ScVRDNSLVR DISQMPQSSY GIEGLSHITV AGALNHGMKE VEVWLQTISP DATA SEQUENCE GQRTPIHRHS CEEVFTVLKG KGTLLMGSSS LKYPGQPQEI PFFQNTTFSI DATA SEQUENCE PVNDPHQVWN SDEHEDLQVL VIISRPPAKI FLYDDWSMPH TAAVLKFPFV DATA SEQUENCE WDEDcFEAAK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.634 174.600 0.056 0.000 1.055 1 S CA 0.000 58.223 58.200 0.038 0.000 1.107 1 S CB 0.000 63.215 63.200 0.025 0.000 0.593 2 c N 2.667 121.292 118.600 0.042 0.000 2.576 2 c HA 0.704 5.274 4.570 0.000 0.000 0.401 2 c C 0.014 174.125 174.090 0.034 0.000 1.314 2 c CA 0.127 56.482 56.329 0.043 0.000 1.855 2 c CB -1.076 41.448 42.510 0.024 0.000 2.537 2 c HN 0.682 nan 8.230 nan 0.000 0.578 3 V N 8.884 128.822 119.914 0.039 0.000 2.334 3 V HA 0.456 4.576 4.120 0.000 0.000 0.281 3 V C 0.276 176.360 176.094 -0.016 0.000 1.016 3 V CA -0.287 62.030 62.300 0.027 0.000 0.832 3 V CB 0.753 32.608 31.823 0.054 0.000 0.999 3 V HN 0.843 nan 8.190 nan 0.000 0.439 4 R N 2.888 123.376 120.500 -0.021 0.000 2.407 4 R HA 0.538 4.878 4.340 0.000 0.000 0.303 4 R C -1.048 175.255 176.300 0.005 0.000 0.981 4 R CA -0.635 55.434 56.100 -0.050 0.000 0.905 4 R CB 1.666 31.953 30.300 -0.022 0.000 1.099 4 R HN 0.621 nan 8.270 nan 0.000 0.459 5 D N 1.752 122.179 120.400 0.045 0.000 2.476 5 D HA 0.143 4.783 4.640 0.000 0.000 0.251 5 D C -0.316 176.087 176.300 0.172 0.000 1.291 5 D CA -0.452 53.632 54.000 0.139 0.000 0.939 5 D CB 0.983 41.908 40.800 0.208 0.000 1.221 5 D HN 0.367 nan 8.370 nan 0.000 0.567 6 N N 1.349 120.107 118.700 0.097 0.000 2.370 6 N HA 0.018 4.758 4.740 0.000 0.000 0.198 6 N C -0.057 175.491 175.510 0.063 0.000 1.156 6 N CA -0.024 53.074 53.050 0.080 0.000 0.839 6 N CB 0.410 38.927 38.487 0.050 0.000 0.989 6 N HN 0.205 nan 8.380 nan 0.000 0.468 7 S N 1.138 116.875 115.700 0.062 0.000 2.576 7 S HA 0.077 4.548 4.470 0.000 0.000 0.276 7 S C 1.431 176.043 174.600 0.019 0.000 1.339 7 S CA -0.573 57.648 58.200 0.035 0.000 1.039 7 S CB 1.446 64.665 63.200 0.031 0.000 0.902 7 S HN 0.106 nan 8.310 nan 0.000 0.516 8 L N 4.304 125.531 121.223 0.007 0.000 1.988 8 L HA 0.123 4.464 4.340 0.000 0.000 0.207 8 L C 0.414 177.272 176.870 -0.021 0.000 1.071 8 L CA 1.882 56.718 54.840 -0.007 0.000 0.744 8 L CB -0.290 41.766 42.059 -0.004 0.000 0.893 8 L HN 0.495 nan 8.230 nan 0.000 0.433 9 V N 1.733 121.637 119.914 -0.016 0.000 2.370 9 V HA 0.429 4.549 4.120 0.000 0.000 0.283 9 V C 0.000 176.082 176.094 -0.021 0.000 1.023 9 V CA -0.554 61.732 62.300 -0.024 0.000 0.857 9 V CB 1.260 33.073 31.823 -0.017 0.000 0.985 9 V HN 0.256 nan 8.190 nan 0.000 0.443 10 R N 2.267 122.747 120.500 -0.034 0.000 2.670 10 R HA 0.424 4.764 4.340 0.000 0.000 0.289 10 R C -1.093 175.194 176.300 -0.022 0.000 0.965 10 R CA -0.903 55.183 56.100 -0.023 0.000 0.899 10 R CB 2.041 32.316 30.300 -0.041 0.000 1.173 10 R HN 0.687 nan 8.270 nan 0.000 0.456 11 D N 2.977 123.373 120.400 -0.007 0.000 2.316 11 D HA 0.087 4.727 4.640 0.000 0.000 0.245 11 D C 1.042 177.340 176.300 -0.004 0.000 1.171 11 D CA -0.094 53.902 54.000 -0.007 0.000 0.856 11 D CB 0.831 41.631 40.800 -0.000 0.000 1.090 11 D HN 0.499 nan 8.370 nan 0.000 0.476 12 I N 2.398 122.961 120.570 -0.012 0.000 2.361 12 I HA -0.280 3.890 4.170 0.000 0.000 0.251 12 I C 2.173 178.291 176.117 0.001 0.000 1.133 12 I CA 1.065 62.359 61.300 -0.011 0.000 1.413 12 I CB -0.192 37.794 38.000 -0.023 0.000 1.073 12 I HN 0.415 nan 8.210 nan 0.000 0.424 13 S N -0.047 115.654 115.700 0.001 0.000 2.547 13 S HA -0.103 4.368 4.470 0.000 0.000 0.235 13 S C 1.579 176.186 174.600 0.011 0.000 0.980 13 S CA 0.572 58.775 58.200 0.005 0.000 0.941 13 S CB -0.069 63.134 63.200 0.004 0.000 0.763 13 S HN 0.431 nan 8.310 nan 0.000 0.532 14 Q N 0.229 120.038 119.800 0.015 0.000 2.247 14 Q HA 0.413 4.753 4.340 0.000 0.000 0.211 14 Q C -0.217 175.804 176.000 0.034 0.000 0.861 14 Q CA 0.129 55.945 55.803 0.021 0.000 0.949 14 Q CB 0.082 28.832 28.738 0.019 0.000 1.115 14 Q HN 0.625 nan 8.270 nan 0.000 0.507 15 M N 3.353 122.978 119.600 0.042 0.000 2.120 15 M HA 0.241 4.722 4.480 0.000 0.000 0.354 15 M C -2.134 174.203 176.300 0.061 0.000 1.287 15 M CA -1.628 53.713 55.300 0.068 0.000 1.103 15 M CB 0.938 33.587 32.600 0.083 0.000 1.623 15 M HN -0.235 nan 8.290 nan 0.000 0.471 16 P HA 0.008 nan 4.420 nan 0.000 0.271 16 P C -1.397 175.936 177.300 0.056 0.000 1.226 16 P CA -0.058 63.070 63.100 0.048 0.000 0.765 16 P CB 0.276 31.999 31.700 0.040 0.000 0.835 17 Q N 1.535 121.349 119.800 0.024 0.000 2.193 17 Q HA 0.717 5.057 4.340 0.000 0.000 0.246 17 Q C -0.614 175.344 176.000 -0.070 0.000 0.959 17 Q CA -0.838 54.980 55.803 0.024 0.000 0.904 17 Q CB 1.507 30.259 28.738 0.023 0.000 1.238 17 Q HN 0.364 nan 8.270 nan 0.000 0.469 18 S N -0.444 115.177 115.700 -0.133 0.000 2.587 18 S HA 0.249 4.719 4.470 0.000 0.000 0.269 18 S C -0.054 174.421 174.600 -0.208 0.000 1.154 18 S CA -0.048 57.949 58.200 -0.338 0.000 0.824 18 S CB 1.322 64.033 63.200 -0.816 0.000 1.118 18 S HN 0.793 nan 8.310 nan 0.000 0.462 19 S N 1.124 116.733 115.700 -0.151 0.000 2.496 19 S HA 0.125 4.595 4.470 0.000 0.000 0.224 19 S C 0.408 175.061 174.600 0.089 0.000 0.996 19 S CA 0.676 58.888 58.200 0.021 0.000 0.927 19 S CB -0.898 62.314 63.200 0.019 0.000 0.774 19 S HN 1.090 nan 8.310 nan 0.000 0.524 20 Y N 1.639 121.952 120.300 0.022 0.000 3.491 20 Y HA -0.169 4.381 4.550 0.000 0.000 0.215 20 Y C 1.473 177.326 175.900 -0.079 0.000 1.219 20 Y CA 0.540 58.615 58.100 -0.041 0.000 1.485 20 Y CB -2.199 36.217 38.460 -0.074 0.000 1.450 20 Y HN 0.614 nan 8.280 nan 0.000 0.603 21 G N -0.662 108.146 108.800 0.013 0.000 2.162 21 G HA2 -0.333 3.627 3.960 0.000 0.000 0.260 21 G HA3 -0.333 3.627 3.960 0.000 0.000 0.260 21 G C 0.120 175.022 174.900 0.003 0.000 0.976 21 G CA 0.107 45.202 45.100 -0.008 0.000 0.655 21 G HN 0.554 nan 8.290 nan 0.000 0.533 22 I N 1.903 122.499 120.570 0.042 0.000 2.291 22 I HA 0.227 4.397 4.170 0.000 0.000 0.290 22 I C 0.131 176.295 176.117 0.079 0.000 1.050 22 I CA -0.857 60.481 61.300 0.064 0.000 1.245 22 I CB 0.869 38.935 38.000 0.111 0.000 1.405 22 I HN -0.003 nan 8.210 nan 0.000 0.478 23 E N 5.225 125.462 120.200 0.062 0.000 2.417 23 E HA 0.077 4.428 4.350 0.000 0.000 0.261 23 E C 1.179 177.833 176.600 0.090 0.000 1.000 23 E CA 0.627 57.066 56.400 0.064 0.000 0.919 23 E CB 0.709 30.439 29.700 0.050 0.000 0.955 23 E HN 0.944 nan 8.360 nan 0.000 0.455 24 G N 2.039 110.890 108.800 0.085 0.000 2.179 24 G HA2 -0.299 3.661 3.960 0.000 0.000 0.260 24 G HA3 -0.299 3.661 3.960 0.000 0.000 0.260 24 G C 0.025 175.000 174.900 0.124 0.000 0.977 24 G CA 0.428 45.589 45.100 0.101 0.000 0.641 24 G HN 0.419 nan 8.290 nan 0.000 0.533 25 L N 1.131 122.435 121.223 0.135 0.000 2.357 25 L HA 0.853 5.193 4.340 0.000 0.000 0.273 25 L C 0.150 177.107 176.870 0.145 0.000 1.080 25 L CA -0.118 54.824 54.840 0.170 0.000 0.803 25 L CB 2.079 44.272 42.059 0.223 0.000 1.174 25 L HN 0.250 nan 8.230 nan 0.000 0.443 26 S N 3.556 119.349 115.700 0.155 0.000 2.779 26 S HA 0.407 4.877 4.470 0.000 0.000 0.293 26 S C -1.411 173.290 174.600 0.168 0.000 1.150 26 S CA -0.561 57.715 58.200 0.127 0.000 1.057 26 S CB -0.039 63.209 63.200 0.080 0.000 1.021 26 S HN 0.824 nan 8.310 nan 0.000 0.485 27 H N 5.033 124.165 119.070 0.104 0.000 2.572 27 H HA 0.637 5.193 4.556 0.000 0.000 0.359 27 H C -1.369 174.012 175.328 0.089 0.000 1.134 27 H CA -0.575 55.516 56.048 0.072 0.000 1.187 27 H CB 1.236 31.079 29.762 0.134 0.000 1.597 27 H HN 0.588 nan 8.280 nan 0.000 0.524 28 I N 3.431 123.709 120.570 -0.487 0.000 2.499 28 I HA 0.059 4.229 4.170 0.000 0.000 0.288 28 I C -0.068 175.791 176.117 -0.431 0.000 1.048 28 I CA -0.561 60.597 61.300 -0.235 0.000 1.062 28 I CB 2.247 40.191 38.000 -0.093 0.000 1.238 28 I HN 0.500 nan 8.210 nan 0.000 0.426 29 T N 5.615 120.134 114.554 -0.057 0.000 2.738 29 T HA 0.120 4.470 4.350 0.000 0.000 0.294 29 T C 1.292 176.108 174.700 0.193 0.000 0.914 29 T CA -0.258 61.943 62.100 0.168 0.000 1.052 29 T CB 1.004 70.079 68.868 0.344 0.000 0.897 29 T HN 0.328 nan 8.240 nan 0.000 0.522 30 V N 2.506 122.469 119.914 0.081 0.000 2.379 30 V HA 0.142 4.262 4.120 0.000 0.000 0.245 30 V C 1.209 177.226 176.094 -0.128 0.000 1.044 30 V CA 1.348 63.637 62.300 -0.019 0.000 1.036 30 V CB -0.344 31.439 31.823 -0.067 0.000 0.664 30 V HN 0.971 nan 8.190 nan 0.000 0.453 31 A N -0.987 121.813 122.820 -0.034 0.000 2.509 31 A HA 0.729 5.049 4.320 0.000 0.000 0.282 31 A C -0.285 177.422 177.584 0.204 0.000 1.054 31 A CA 0.270 52.263 52.037 -0.074 0.000 0.820 31 A CB 1.034 19.958 19.000 -0.126 0.000 1.333 31 A HN 0.426 nan 8.150 nan 0.000 0.409 32 G N -0.325 108.781 108.800 0.510 0.000 2.766 32 G HA2 0.730 4.690 3.960 0.000 0.000 0.288 32 G HA3 0.730 4.690 3.960 0.000 0.000 0.288 32 G C 0.705 175.732 174.900 0.212 0.000 1.408 32 G CA 0.222 45.496 45.100 0.290 0.000 0.852 32 G HN 1.465 nan 8.290 nan 0.000 0.487 33 A N -0.504 122.420 122.820 0.174 0.000 1.824 33 A HA 0.063 4.383 4.320 0.000 0.000 0.215 33 A C 2.341 179.992 177.584 0.112 0.000 1.209 33 A CA 1.714 53.835 52.037 0.139 0.000 0.614 33 A CB -0.927 18.169 19.000 0.160 0.000 0.852 33 A HN 0.541 nan 8.150 nan 0.000 0.447 34 L N -0.814 120.483 121.223 0.123 0.000 2.093 34 L HA -0.168 4.173 4.340 0.000 0.000 0.208 34 L C 2.282 179.145 176.870 -0.012 0.000 1.085 34 L CA 1.603 56.489 54.840 0.075 0.000 0.755 34 L CB -0.637 41.488 42.059 0.110 0.000 0.904 34 L HN 0.461 nan 8.230 nan 0.000 0.435 35 N N -0.924 117.723 118.700 -0.089 0.000 2.250 35 N HA -0.114 4.626 4.740 0.000 0.000 0.181 35 N C 1.073 176.261 175.510 -0.536 0.000 1.017 35 N CA 1.070 53.898 53.050 -0.371 0.000 0.866 35 N CB 0.037 38.171 38.487 -0.588 0.000 0.985 35 N HN 0.433 nan 8.380 nan 0.000 0.429 36 H N -2.791 116.322 119.070 0.071 0.000 3.233 36 H HA 0.412 4.968 4.556 0.000 0.000 0.263 36 H C 0.930 176.283 175.328 0.041 0.000 1.168 36 H CA 0.215 56.292 56.048 0.049 0.000 1.159 36 H CB 1.215 31.002 29.762 0.041 0.000 1.593 36 H HN 0.172 nan 8.280 nan 0.000 0.580 37 G N 0.800 109.666 108.800 0.109 0.000 2.175 37 G HA2 -0.282 3.678 3.960 0.000 0.000 0.244 37 G HA3 -0.282 3.678 3.960 0.000 0.000 0.244 37 G C 0.288 175.237 174.900 0.081 0.000 0.982 37 G CA -0.048 45.102 45.100 0.083 0.000 0.641 37 G HN 0.038 nan 8.290 nan 0.000 0.527 38 M N -0.252 119.407 119.600 0.099 0.000 2.252 38 M HA 0.251 4.732 4.480 0.000 0.000 0.329 38 M C 1.411 177.744 176.300 0.055 0.000 1.101 38 M CA 0.967 56.307 55.300 0.067 0.000 1.117 38 M CB 0.370 33.009 32.600 0.065 0.000 1.563 38 M HN 0.268 nan 8.290 nan 0.000 0.445 39 K N 0.737 121.157 120.400 0.033 0.000 2.474 39 K HA 0.139 4.459 4.320 0.000 0.000 0.204 39 K C 0.968 177.578 176.600 0.016 0.000 1.220 39 K CA 0.255 56.560 56.287 0.030 0.000 0.966 39 K CB 0.945 33.459 32.500 0.024 0.000 1.049 39 K HN 0.625 nan 8.250 nan 0.000 0.554 40 E N 0.379 120.578 120.200 -0.001 0.000 2.391 40 E HA 0.046 4.396 4.350 0.000 0.000 0.206 40 E C 0.035 176.610 176.600 -0.041 0.000 0.851 40 E CA 0.146 56.535 56.400 -0.017 0.000 1.059 40 E CB 1.434 31.122 29.700 -0.020 0.000 1.065 40 E HN 0.005 nan 8.360 nan 0.000 0.512 41 V N -0.667 119.217 119.914 -0.050 0.000 3.078 41 V HA 0.637 4.758 4.120 0.000 0.000 0.311 41 V C -0.981 175.052 176.094 -0.102 0.000 1.138 41 V CA -1.013 61.230 62.300 -0.096 0.000 1.007 41 V CB 2.244 33.998 31.823 -0.114 0.000 1.045 41 V HN 0.101 nan 8.190 nan 0.000 0.432 42 E N 1.309 121.394 120.200 -0.191 0.000 2.331 42 E HA 0.737 5.087 4.350 0.000 0.000 0.275 42 E C -2.165 174.177 176.600 -0.431 0.000 0.895 42 E CA -0.733 55.547 56.400 -0.201 0.000 0.753 42 E CB 2.719 32.358 29.700 -0.101 0.000 1.216 42 E HN 0.719 nan 8.360 nan 0.000 0.434 43 V N 4.063 123.775 119.914 -0.338 0.000 2.487 43 V HA 0.522 4.642 4.120 0.000 0.000 0.298 43 V C -0.773 175.183 176.094 -0.230 0.000 1.028 43 V CA -0.723 61.358 62.300 -0.364 0.000 0.860 43 V CB 0.973 32.674 31.823 -0.203 0.000 0.991 43 V HN 0.587 nan 8.190 nan 0.000 0.427 44 W N 4.228 125.382 121.300 -0.243 0.000 2.719 44 W HA 0.768 5.428 4.660 0.000 0.000 0.352 44 W C -0.777 175.548 176.519 -0.324 0.000 1.085 44 W CA -1.517 55.615 57.345 -0.356 0.000 1.187 44 W CB 1.846 31.047 29.460 -0.430 0.000 1.417 44 W HN 0.392 nan 8.180 nan 0.000 0.557 45 L N 1.961 123.103 121.223 -0.135 0.000 2.349 45 L HA 0.463 4.803 4.340 0.000 0.000 0.278 45 L C -0.656 176.146 176.870 -0.114 0.000 0.996 45 L CA -0.353 54.430 54.840 -0.096 0.000 0.825 45 L CB 1.333 43.342 42.059 -0.084 0.000 1.243 45 L HN 0.422 nan 8.230 nan 0.000 0.412 46 Q N 3.067 122.866 119.800 -0.001 0.000 2.347 46 Q HA 0.599 4.939 4.340 0.000 0.000 0.271 46 Q C -1.168 174.901 176.000 0.114 0.000 1.064 46 Q CA -0.743 55.099 55.803 0.065 0.000 0.800 46 Q CB 2.556 31.386 28.738 0.152 0.000 1.304 46 Q HN 0.592 nan 8.270 nan 0.000 0.438 47 T N 2.803 117.429 114.554 0.120 0.000 2.792 47 T HA 0.570 4.920 4.350 0.000 0.000 0.280 47 T C -0.458 174.335 174.700 0.156 0.000 0.990 47 T CA -0.392 61.784 62.100 0.128 0.000 0.960 47 T CB 0.511 69.434 68.868 0.092 0.000 0.939 47 T HN 0.344 nan 8.240 nan 0.000 0.439 48 I N 3.058 123.735 120.570 0.179 0.000 2.404 48 I HA 0.353 4.523 4.170 0.000 0.000 0.293 48 I C 0.936 177.147 176.117 0.155 0.000 0.992 48 I CA -0.843 60.570 61.300 0.189 0.000 1.149 48 I CB 1.839 39.986 38.000 0.245 0.000 1.315 48 I HN 0.637 nan 8.210 nan 0.000 0.446 49 S N 5.798 121.580 115.700 0.137 0.000 2.600 49 S HA 0.364 4.835 4.470 0.000 0.000 0.265 49 S C -2.565 172.105 174.600 0.117 0.000 1.325 49 S CA -1.187 57.078 58.200 0.109 0.000 1.002 49 S CB 0.354 63.610 63.200 0.093 0.000 0.921 49 S HN 0.300 nan 8.310 nan 0.000 0.554 50 P HA 0.255 nan 4.420 nan 0.000 0.263 50 P C 1.072 178.449 177.300 0.129 0.000 1.195 50 P CA 1.406 64.559 63.100 0.088 0.000 0.762 50 P CB 0.229 31.967 31.700 0.063 0.000 0.799 51 G N 1.656 110.560 108.800 0.172 0.000 2.268 51 G HA2 -0.204 3.756 3.960 0.000 0.000 0.240 51 G HA3 -0.204 3.756 3.960 0.000 0.000 0.240 51 G C 0.223 175.358 174.900 0.392 0.000 1.010 51 G CA -0.319 44.964 45.100 0.306 0.000 0.618 51 G HN 0.494 nan 8.290 nan 0.000 0.516 52 Q N 0.504 120.486 119.800 0.303 0.000 2.312 52 Q HA 0.748 5.088 4.340 0.000 0.000 0.236 52 Q C 0.696 176.919 176.000 0.372 0.000 0.965 52 Q CA 0.169 56.137 55.803 0.275 0.000 0.894 52 Q CB 0.843 29.702 28.738 0.203 0.000 1.225 52 Q HN 0.661 nan 8.270 nan 0.000 0.478 53 R N -0.541 120.125 120.500 0.276 0.000 2.740 53 R HA 0.431 4.771 4.340 0.000 0.000 0.273 53 R C -0.304 176.147 176.300 0.252 0.000 0.998 53 R CA -0.609 55.666 56.100 0.292 0.000 0.900 53 R CB 1.573 31.965 30.300 0.154 0.000 1.223 53 R HN 0.764 nan 8.270 nan 0.000 0.466 54 T N -0.520 114.212 114.554 0.296 0.000 2.788 54 T HA 0.360 4.710 4.350 0.000 0.000 0.287 54 T C -2.009 172.820 174.700 0.215 0.000 1.007 54 T CA -1.414 60.858 62.100 0.286 0.000 1.005 54 T CB 0.738 69.842 68.868 0.393 0.000 1.012 54 T HN 0.255 nan 8.240 nan 0.000 0.530 55 P HA 0.272 nan 4.420 nan 0.000 0.272 55 P C -0.231 177.170 177.300 0.168 0.000 1.240 55 P CA -0.562 62.615 63.100 0.128 0.000 0.791 55 P CB 0.293 32.066 31.700 0.122 0.000 0.978 56 I N 3.034 123.589 120.570 -0.025 0.000 2.517 56 I HA 0.130 4.300 4.170 0.000 0.000 0.285 56 I C 1.170 177.308 176.117 0.034 0.000 1.106 56 I CA 0.395 61.549 61.300 -0.245 0.000 1.402 56 I CB -0.316 37.253 38.000 -0.719 0.000 1.399 56 I HN 0.504 nan 8.210 nan 0.000 0.535 57 H N 6.196 125.162 119.070 -0.173 0.000 2.933 57 H HA 0.727 5.283 4.556 0.000 0.000 0.310 57 H C -1.313 173.988 175.328 -0.044 0.000 1.351 57 H CA -1.352 54.722 56.048 0.043 0.000 1.137 57 H CB 1.416 31.164 29.762 -0.023 0.000 1.853 57 H HN 0.611 nan 8.280 nan 0.000 0.539 58 R N 0.120 120.730 120.500 0.184 0.000 2.836 58 R HA 0.624 4.965 4.340 0.000 0.000 0.269 58 R C -1.770 174.573 176.300 0.071 0.000 1.010 58 R CA -0.956 55.157 56.100 0.021 0.000 0.930 58 R CB 2.113 32.512 30.300 0.165 0.000 1.218 58 R HN 0.852 nan 8.270 nan 0.000 0.473 59 H N -2.175 117.114 119.070 0.365 0.000 3.086 59 H HA 0.293 4.850 4.556 0.000 0.000 0.353 59 H C -1.369 174.083 175.328 0.207 0.000 1.134 59 H CA -1.058 55.178 56.048 0.314 0.000 1.248 59 H CB 1.552 31.498 29.762 0.307 0.000 1.878 59 H HN 0.567 nan 8.280 nan 0.000 0.527 60 S N 1.834 117.729 115.700 0.325 0.000 4.175 60 S HA 0.442 4.912 4.470 0.000 0.000 0.193 60 S C -0.198 174.492 174.600 0.151 0.000 1.373 60 S CA 0.236 58.551 58.200 0.191 0.000 0.908 60 S CB -1.913 61.369 63.200 0.136 0.000 1.547 60 S HN 0.805 nan 8.310 nan 0.000 0.440 61 C N 1.012 120.415 119.300 0.170 0.000 3.275 61 C HA 0.587 5.047 4.460 0.000 0.000 0.340 61 C C -0.609 174.418 174.990 0.061 0.000 1.366 61 C CA -1.311 57.748 59.018 0.068 0.000 1.227 61 C CB 0.596 28.334 27.740 -0.003 0.000 1.512 61 C HN 0.528 nan 8.230 nan 0.000 0.461 62 E N 0.603 120.798 120.200 -0.008 0.000 2.349 62 E HA 0.518 4.868 4.350 0.000 0.000 0.262 62 E C -0.573 175.977 176.600 -0.082 0.000 1.088 62 E CA -0.013 56.377 56.400 -0.017 0.000 0.899 62 E CB 1.083 30.759 29.700 -0.040 0.000 1.044 62 E HN 0.702 nan 8.360 nan 0.000 0.420 63 E N 1.392 121.559 120.200 -0.055 0.000 2.287 63 E HA 0.304 4.654 4.350 0.000 0.000 0.274 63 E C -1.921 174.617 176.600 -0.102 0.000 0.896 63 E CA -0.442 55.879 56.400 -0.131 0.000 0.788 63 E CB 1.547 31.237 29.700 -0.017 0.000 1.244 63 E HN 0.154 nan 8.360 nan 0.000 0.408 64 V N 5.047 124.812 119.914 -0.249 0.000 2.487 64 V HA 0.504 4.624 4.120 0.000 0.000 0.298 64 V C -0.809 175.051 176.094 -0.389 0.000 1.028 64 V CA -0.627 61.551 62.300 -0.204 0.000 0.860 64 V CB 1.145 32.858 31.823 -0.184 0.000 0.991 64 V HN 0.568 nan 8.190 nan 0.000 0.427 65 F N 2.399 122.061 119.950 -0.480 0.000 2.443 65 F HA 0.661 5.188 4.527 0.000 0.000 0.335 65 F C 0.642 176.067 175.800 -0.626 0.000 1.104 65 F CA -0.466 57.150 58.000 -0.639 0.000 1.013 65 F CB 2.231 40.438 39.000 -1.322 0.000 1.136 65 F HN 0.507 nan 8.300 nan 0.000 0.470 66 T N 0.123 114.531 114.554 -0.243 0.000 2.840 66 T HA 0.610 4.960 4.350 0.000 0.000 0.287 66 T C -0.930 173.696 174.700 -0.124 0.000 0.991 66 T CA -0.831 61.152 62.100 -0.195 0.000 0.964 66 T CB 0.870 69.654 68.868 -0.140 0.000 0.954 66 T HN 0.263 nan 8.240 nan 0.000 0.438 67 V N 5.964 125.813 119.914 -0.108 0.000 2.389 67 V HA 0.210 4.330 4.120 0.000 0.000 0.264 67 V C 1.307 177.419 176.094 0.030 0.000 1.049 67 V CA -0.388 61.908 62.300 -0.006 0.000 0.932 67 V CB 0.093 31.951 31.823 0.058 0.000 1.011 67 V HN 0.915 nan 8.190 nan 0.000 0.475 68 L N 3.346 124.595 121.223 0.043 0.000 2.168 68 L HA 0.217 4.557 4.340 0.000 0.000 0.203 68 L C 0.897 177.807 176.870 0.066 0.000 1.078 68 L CA 1.067 55.931 54.840 0.040 0.000 0.780 68 L CB -0.047 42.029 42.059 0.027 0.000 0.939 68 L HN 0.531 nan 8.230 nan 0.000 0.451 69 K N -0.936 119.518 120.400 0.092 0.000 2.508 69 K HA 0.565 4.885 4.320 0.000 0.000 0.260 69 K C -0.282 176.401 176.600 0.138 0.000 0.949 69 K CA -0.145 56.203 56.287 0.102 0.000 0.834 69 K CB 2.585 35.135 32.500 0.083 0.000 1.365 69 K HN 0.089 nan 8.250 nan 0.000 0.437 70 G N 1.544 110.426 108.800 0.138 0.000 2.632 70 G HA2 -0.232 3.728 3.960 0.000 0.000 0.224 70 G HA3 -0.232 3.728 3.960 0.000 0.000 0.224 70 G C -1.192 173.824 174.900 0.192 0.000 1.341 70 G CA -0.405 44.782 45.100 0.145 0.000 0.880 70 G HN 0.523 nan 8.290 nan 0.000 0.566 71 K N -1.250 119.243 120.400 0.154 0.000 2.556 71 K HA 0.826 5.146 4.320 0.000 0.000 0.289 71 K C 0.204 176.719 176.600 -0.141 0.000 1.040 71 K CA -0.308 56.045 56.287 0.109 0.000 0.894 71 K CB 1.656 34.179 32.500 0.037 0.000 1.547 71 K HN 2.068 nan 8.250 nan 0.000 0.417 72 G N -0.445 107.962 108.800 -0.655 0.000 2.335 72 G HA2 0.425 4.385 3.960 0.000 0.000 0.291 72 G HA3 0.425 4.385 3.960 0.000 0.000 0.291 72 G C -1.667 172.393 174.900 -1.400 0.000 1.261 72 G CA -0.605 43.928 45.100 -0.945 0.000 0.871 72 G HN 0.393 nan 8.290 nan 0.000 0.491 73 T N 0.576 114.546 114.554 -0.973 0.000 2.879 73 T HA 0.530 4.880 4.350 0.000 0.000 0.290 73 T C -1.071 173.610 174.700 -0.033 0.000 0.993 73 T CA -0.315 61.491 62.100 -0.491 0.000 0.975 73 T CB 1.713 70.488 68.868 -0.154 0.000 0.981 73 T HN 0.750 nan 8.240 nan 0.000 0.439 74 L N 4.679 125.922 121.223 0.032 0.000 2.276 74 L HA 0.598 4.938 4.340 0.000 0.000 0.286 74 L C -1.155 175.751 176.870 0.059 0.000 1.061 74 L CA -0.369 54.507 54.840 0.059 0.000 0.807 74 L CB 0.300 42.191 42.059 -0.281 0.000 1.177 74 L HN 0.584 nan 8.230 nan 0.000 0.429 75 L N 6.536 127.849 121.223 0.149 0.000 2.287 75 L HA 0.503 4.843 4.340 0.000 0.000 0.287 75 L C -0.561 176.393 176.870 0.141 0.000 1.022 75 L CA -0.429 54.466 54.840 0.091 0.000 0.814 75 L CB 1.484 43.637 42.059 0.157 0.000 1.217 75 L HN 0.571 nan 8.230 nan 0.000 0.420 76 M N 2.460 122.048 119.600 -0.021 0.000 2.393 76 M HA 0.512 4.992 4.480 0.000 0.000 0.316 76 M C 0.239 176.530 176.300 -0.016 0.000 1.087 76 M CA -0.331 55.004 55.300 0.059 0.000 0.937 76 M CB 1.831 34.436 32.600 0.008 0.000 1.668 76 M HN 0.589 nan 8.290 nan 0.000 0.438 77 G N 0.723 109.614 108.800 0.152 0.000 2.705 77 G HA2 0.544 4.504 3.960 0.000 0.000 0.299 77 G HA3 0.544 4.504 3.960 0.000 0.000 0.299 77 G C -0.962 173.973 174.900 0.058 0.000 1.315 77 G CA -0.419 44.750 45.100 0.115 0.000 1.045 77 G HN 0.609 nan 8.290 nan 0.000 0.517 78 S N -1.467 114.258 115.700 0.041 0.000 2.525 78 S HA 0.380 4.850 4.470 0.000 0.000 0.278 78 S C 1.335 175.973 174.600 0.063 0.000 1.234 78 S CA 0.168 58.377 58.200 0.015 0.000 1.058 78 S CB 1.235 64.403 63.200 -0.053 0.000 0.983 78 S HN 0.998 nan 8.310 nan 0.000 0.495 79 S N 2.674 118.364 115.700 -0.017 0.000 2.556 79 S HA 0.039 4.509 4.470 0.000 0.000 0.216 79 S C 1.515 176.073 174.600 -0.070 0.000 0.970 79 S CA 0.452 58.578 58.200 -0.124 0.000 0.912 79 S CB -0.185 62.932 63.200 -0.138 0.000 0.790 79 S HN 0.758 nan 8.310 nan 0.000 0.504 80 S N 1.633 117.323 115.700 -0.016 0.000 2.427 80 S HA 0.318 4.788 4.470 0.000 0.000 0.224 80 S C 0.874 175.480 174.600 0.011 0.000 1.047 80 S CA -0.416 57.778 58.200 -0.010 0.000 0.953 80 S CB -0.797 62.390 63.200 -0.021 0.000 0.824 80 S HN 0.456 nan 8.310 nan 0.000 0.502 81 L N 1.564 122.769 121.223 -0.029 0.000 2.456 81 L HA 0.146 4.486 4.340 0.000 0.000 0.266 81 L C 1.659 178.546 176.870 0.029 0.000 1.258 81 L CA -0.232 54.540 54.840 -0.112 0.000 0.823 81 L CB 0.218 42.004 42.059 -0.455 0.000 1.100 81 L HN 0.185 nan 8.230 nan 0.000 0.531 82 K N 0.403 120.812 120.400 0.016 0.000 2.459 82 K HA 0.035 4.356 4.320 0.000 0.000 0.193 82 K C -0.641 175.918 176.600 -0.069 0.000 1.030 82 K CA 0.479 56.851 56.287 0.142 0.000 1.026 82 K CB 0.038 32.649 32.500 0.185 0.000 0.809 82 K HN 0.485 nan 8.250 nan 0.000 0.504 83 Y N -3.600 116.525 120.300 -0.291 0.000 2.588 83 Y HA 0.376 4.926 4.550 0.000 0.000 0.343 83 Y C -2.539 173.224 175.900 -0.227 0.000 1.065 83 Y CA -3.077 54.756 58.100 -0.445 0.000 1.038 83 Y CB 0.689 39.062 38.460 -0.146 0.000 1.297 83 Y HN -0.268 nan 8.280 nan 0.000 0.467 84 P HA 0.055 nan 4.420 nan 0.000 0.215 84 P C 0.392 177.724 177.300 0.052 0.000 1.157 84 P CA 2.638 65.786 63.100 0.080 0.000 0.868 84 P CB -0.068 31.703 31.700 0.119 0.000 0.788 85 G N -1.178 107.749 108.800 0.212 0.000 2.795 85 G HA2 -0.180 3.780 3.960 0.000 0.000 0.664 85 G HA3 -0.180 3.780 3.960 0.000 0.000 0.664 85 G C -0.828 174.125 174.900 0.088 0.000 1.381 85 G CA -0.719 44.493 45.100 0.186 0.000 0.853 85 G HN 0.365 nan 8.290 nan 0.000 0.545 86 Q N 0.879 120.683 119.800 0.006 0.000 2.283 86 Q HA 0.395 4.735 4.340 0.000 0.000 0.301 86 Q C -1.288 174.494 176.000 -0.363 0.000 1.063 86 Q CA 0.120 55.809 55.803 -0.190 0.000 0.952 86 Q CB 0.547 29.213 28.738 -0.120 0.000 1.166 86 Q HN 0.587 nan 8.270 nan 0.000 0.381 87 P HA 0.125 nan 4.420 nan 0.000 0.284 87 P C -1.148 175.908 177.300 -0.407 0.000 1.258 87 P CA -0.470 62.182 63.100 -0.746 0.000 0.824 87 P CB 0.967 31.753 31.700 -1.524 0.000 1.038 88 Q N 0.852 120.488 119.800 -0.273 0.000 2.327 88 Q HA 0.207 4.547 4.340 0.000 0.000 0.254 88 Q C -0.119 175.797 176.000 -0.141 0.000 0.952 88 Q CA 0.058 55.764 55.803 -0.161 0.000 0.884 88 Q CB 0.840 29.515 28.738 -0.105 0.000 1.224 88 Q HN 0.386 nan 8.270 nan 0.000 0.422 89 E N 2.629 122.775 120.200 -0.091 0.000 2.145 89 E HA 0.371 4.721 4.350 0.000 0.000 0.270 89 E C -1.065 175.513 176.600 -0.037 0.000 0.906 89 E CA -0.479 55.896 56.400 -0.041 0.000 0.761 89 E CB 1.107 30.809 29.700 0.004 0.000 1.116 89 E HN 0.353 nan 8.360 nan 0.000 0.408 90 I N 4.752 125.297 120.570 -0.042 0.000 2.411 90 I HA 0.239 4.409 4.170 0.000 0.000 0.284 90 I C -2.394 173.683 176.117 -0.066 0.000 1.012 90 I CA -2.447 58.826 61.300 -0.045 0.000 1.119 90 I CB 1.300 39.267 38.000 -0.053 0.000 1.261 90 I HN 0.241 nan 8.210 nan 0.000 0.448 91 P HA 0.230 nan 4.420 nan 0.000 0.268 91 P C -0.947 176.347 177.300 -0.010 0.000 1.205 91 P CA 0.076 63.103 63.100 -0.122 0.000 0.771 91 P CB 0.287 31.970 31.700 -0.028 0.000 0.858 92 F N 1.205 121.159 119.950 0.005 0.000 2.643 92 F HA 0.834 5.361 4.527 0.000 0.000 0.314 92 F C -1.044 174.829 175.800 0.122 0.000 1.096 92 F CA -1.750 56.232 58.000 -0.030 0.000 0.953 92 F CB 0.901 39.833 39.000 -0.112 0.000 1.345 92 F HN 0.318 nan 8.300 nan 0.000 0.468 93 F N -1.606 118.567 119.950 0.371 0.000 2.869 93 F HA 0.528 5.055 4.527 0.000 0.000 0.325 93 F C -0.518 175.420 175.800 0.231 0.000 1.184 93 F CA -1.642 56.492 58.000 0.223 0.000 0.951 93 F CB 0.844 39.897 39.000 0.089 0.000 1.421 93 F HN 0.792 nan 8.300 nan 0.000 0.501 94 Q N 1.427 121.453 119.800 0.377 0.000 2.283 94 Q HA 0.067 4.408 4.340 0.000 0.000 0.301 94 Q C -0.089 176.001 176.000 0.151 0.000 1.063 94 Q CA 0.906 56.845 55.803 0.227 0.000 0.952 94 Q CB 0.042 28.899 28.738 0.200 0.000 1.166 94 Q HN 0.801 nan 8.270 nan 0.000 0.381 95 N N 1.370 120.107 118.700 0.062 0.000 2.818 95 N HA -0.140 4.600 4.740 0.000 0.000 0.250 95 N C -1.338 174.130 175.510 -0.071 0.000 1.108 95 N CA 1.302 54.362 53.050 0.016 0.000 0.745 95 N CB -1.179 37.346 38.487 0.064 0.000 1.104 95 N HN 0.779 nan 8.380 nan 0.000 0.557 96 T N -4.247 110.222 114.554 -0.141 0.000 2.949 96 T HA 0.725 5.075 4.350 0.000 0.000 0.287 96 T C 0.241 174.871 174.700 -0.118 0.000 1.034 96 T CA -0.372 61.611 62.100 -0.196 0.000 1.018 96 T CB 2.713 71.375 68.868 -0.343 0.000 1.135 96 T HN 0.085 nan 8.240 nan 0.000 0.532 97 T N 0.872 115.378 114.554 -0.080 0.000 2.900 97 T HA 0.728 5.078 4.350 0.000 0.000 0.295 97 T C -1.885 172.815 174.700 -0.000 0.000 1.044 97 T CA -0.903 61.118 62.100 -0.131 0.000 0.995 97 T CB 0.644 69.449 68.868 -0.105 0.000 1.072 97 T HN 0.680 nan 8.240 nan 0.000 0.473 98 F N 0.714 120.632 119.950 -0.052 0.000 2.596 98 F HA 0.751 5.278 4.527 0.000 0.000 0.311 98 F C -0.415 175.412 175.800 0.045 0.000 1.116 98 F CA -1.123 56.852 58.000 -0.040 0.000 0.957 98 F CB 1.397 40.328 39.000 -0.115 0.000 1.250 98 F HN 0.447 nan 8.300 nan 0.000 0.444 99 S N 3.484 119.294 115.700 0.184 0.000 2.454 99 S HA 0.722 5.193 4.470 0.000 0.000 0.306 99 S C -0.853 173.827 174.600 0.133 0.000 1.100 99 S CA -0.650 57.620 58.200 0.117 0.000 1.087 99 S CB 0.577 63.802 63.200 0.043 0.000 1.019 99 S HN 0.568 nan 8.310 nan 0.000 0.480 100 I N 5.854 126.499 120.570 0.124 0.000 2.315 100 I HA 0.358 4.528 4.170 0.000 0.000 0.291 100 I C -2.109 174.017 176.117 0.015 0.000 1.006 100 I CA -2.576 58.739 61.300 0.024 0.000 1.265 100 I CB 0.533 38.463 38.000 -0.117 0.000 1.387 100 I HN 0.471 nan 8.210 nan 0.000 0.475 101 P HA -0.016 nan 4.420 nan 0.000 0.265 101 P C -0.076 177.240 177.300 0.027 0.000 1.187 101 P CA -0.163 62.944 63.100 0.012 0.000 0.766 101 P CB 0.348 32.049 31.700 0.002 0.000 0.820 102 V N 4.331 124.269 119.914 0.040 0.000 2.584 102 V HA -0.128 3.992 4.120 0.000 0.000 0.303 102 V C 1.390 177.512 176.094 0.048 0.000 1.035 102 V CA 1.006 63.346 62.300 0.068 0.000 1.172 102 V CB -1.355 30.497 31.823 0.049 0.000 0.896 102 V HN 0.789 nan 8.190 nan 0.000 0.486 103 N N 1.127 119.876 118.700 0.082 0.000 2.900 103 N HA -0.163 4.577 4.740 0.000 0.000 0.240 103 N C -0.187 175.323 175.510 -0.000 0.000 0.953 103 N CA 0.916 53.986 53.050 0.033 0.000 0.950 103 N CB -0.452 38.023 38.487 -0.019 0.000 1.102 103 N HN 0.795 nan 8.380 nan 0.000 0.593 104 D N 0.818 121.227 120.400 0.015 0.000 2.345 104 D HA 0.192 4.832 4.640 0.000 0.000 0.247 104 D C -2.161 174.209 176.300 0.117 0.000 1.108 104 D CA -1.209 52.805 54.000 0.024 0.000 0.894 104 D CB 0.656 41.466 40.800 0.018 0.000 1.203 104 D HN 0.076 nan 8.370 nan 0.000 0.430 105 P HA 0.138 nan 4.420 nan 0.000 0.276 105 P C -0.633 176.758 177.300 0.151 0.000 1.230 105 P CA 0.052 63.141 63.100 -0.018 0.000 0.776 105 P CB 0.795 32.343 31.700 -0.254 0.000 0.888 106 H N 0.980 119.967 119.070 -0.138 0.000 2.990 106 H HA 0.563 5.119 4.556 0.000 0.000 0.336 106 H C -1.746 173.588 175.328 0.010 0.000 1.306 106 H CA -0.887 55.183 56.048 0.036 0.000 1.118 106 H CB 1.749 31.521 29.762 0.017 0.000 1.856 106 H HN 0.474 nan 8.280 nan 0.000 0.538 107 Q N 1.344 121.306 119.800 0.271 0.000 2.340 107 Q HA 0.524 4.864 4.340 0.000 0.000 0.276 107 Q C -1.965 174.250 176.000 0.359 0.000 1.048 107 Q CA -0.866 55.095 55.803 0.262 0.000 0.832 107 Q CB 3.216 32.125 28.738 0.285 0.000 1.373 107 Q HN 0.502 nan 8.270 nan 0.000 0.409 108 V N 3.278 123.428 119.914 0.392 0.000 2.435 108 V HA 0.538 4.658 4.120 0.000 0.000 0.290 108 V C -1.001 175.381 176.094 0.480 0.000 1.030 108 V CA -0.556 61.992 62.300 0.413 0.000 0.881 108 V CB 1.259 33.313 31.823 0.386 0.000 0.983 108 V HN 0.766 nan 8.190 nan 0.000 0.445 109 W N 5.422 126.855 121.300 0.221 0.000 2.739 109 W HA 0.495 5.155 4.660 0.000 0.000 0.331 109 W C -0.350 176.236 176.519 0.112 0.000 1.049 109 W CA -1.513 55.924 57.345 0.153 0.000 1.234 109 W CB 1.421 30.941 29.460 0.100 0.000 1.404 109 W HN 0.547 nan 8.180 nan 0.000 0.477 110 N N 3.217 122.045 118.700 0.214 0.000 2.663 110 N HA 0.018 4.758 4.740 0.000 0.000 0.250 110 N C 0.701 175.928 175.510 -0.472 0.000 1.129 110 N CA 0.449 53.462 53.050 -0.062 0.000 0.995 110 N CB 0.552 39.102 38.487 0.105 0.000 1.324 110 N HN 0.370 nan 8.380 nan 0.000 0.512 111 S N 0.661 115.745 115.700 -1.026 0.000 2.603 111 S HA 0.001 4.471 4.470 0.000 0.000 0.220 111 S C 0.447 174.735 174.600 -0.521 0.000 0.967 111 S CA -0.387 57.035 58.200 -1.295 0.000 0.920 111 S CB -0.017 62.005 63.200 -1.962 0.000 0.773 111 S HN 0.535 nan 8.310 nan 0.000 0.529 112 D N 1.301 121.519 120.400 -0.304 0.000 2.302 112 D HA 0.236 4.876 4.640 0.000 0.000 0.248 112 D C 0.752 177.032 176.300 -0.033 0.000 1.094 112 D CA -0.205 53.719 54.000 -0.127 0.000 0.897 112 D CB 0.988 41.754 40.800 -0.057 0.000 1.200 112 D HN 0.188 nan 8.370 nan 0.000 0.429 113 E N 0.861 121.073 120.200 0.020 0.000 2.415 113 E HA -0.057 4.294 4.350 0.000 0.000 0.197 113 E C 1.024 177.688 176.600 0.106 0.000 1.007 113 E CA 0.047 56.485 56.400 0.063 0.000 0.890 113 E CB 0.336 30.076 29.700 0.067 0.000 0.891 113 E HN 0.571 nan 8.360 nan 0.000 0.496 114 H N 0.971 120.038 119.070 -0.004 0.000 2.486 114 H HA 0.064 4.621 4.556 0.000 0.000 0.287 114 H C 0.288 175.625 175.328 0.015 0.000 1.010 114 H CA 0.791 56.842 56.048 0.005 0.000 1.324 114 H CB 0.821 30.582 29.762 -0.002 0.000 1.446 114 H HN 0.154 nan 8.280 nan 0.000 0.537 115 E N 0.506 120.737 120.200 0.053 0.000 2.413 115 E HA 0.179 4.529 4.350 0.000 0.000 0.277 115 E C -1.360 175.267 176.600 0.045 0.000 0.958 115 E CA -1.012 55.395 56.400 0.012 0.000 0.779 115 E CB 1.738 31.469 29.700 0.052 0.000 1.278 115 E HN -0.083 nan 8.360 nan 0.000 0.456 116 D N 1.087 121.514 120.400 0.044 0.000 2.400 116 D HA 0.155 4.795 4.640 0.000 0.000 0.238 116 D C -0.552 175.807 176.300 0.097 0.000 1.157 116 D CA -0.033 54.010 54.000 0.070 0.000 0.889 116 D CB 0.858 41.696 40.800 0.063 0.000 1.199 116 D HN 0.320 nan 8.370 nan 0.000 0.436 117 L N 1.758 123.057 121.223 0.128 0.000 2.296 117 L HA 0.312 4.652 4.340 0.000 0.000 0.286 117 L C -0.685 176.287 176.870 0.169 0.000 1.023 117 L CA -0.260 54.683 54.840 0.171 0.000 0.812 117 L CB 1.346 43.541 42.059 0.225 0.000 1.223 117 L HN 0.265 nan 8.230 nan 0.000 0.421 118 Q N 4.214 124.104 119.800 0.151 0.000 2.333 118 Q HA 0.749 5.089 4.340 0.000 0.000 0.267 118 Q C -1.585 174.488 176.000 0.121 0.000 1.012 118 Q CA -0.822 55.056 55.803 0.124 0.000 0.824 118 Q CB 2.038 30.826 28.738 0.083 0.000 1.290 118 Q HN 0.705 nan 8.270 nan 0.000 0.449 119 V N 1.402 121.389 119.914 0.123 0.000 2.876 119 V HA 0.662 4.782 4.120 0.000 0.000 0.312 119 V C -1.330 174.783 176.094 0.031 0.000 1.085 119 V CA -1.148 61.212 62.300 0.100 0.000 0.945 119 V CB 1.738 33.700 31.823 0.232 0.000 1.017 119 V HN 0.727 nan 8.190 nan 0.000 0.428 120 L N 4.149 125.346 121.223 -0.043 0.000 2.282 120 L HA 0.801 5.142 4.340 0.000 0.000 0.288 120 L C -0.447 176.296 176.870 -0.213 0.000 1.033 120 L CA 0.045 54.822 54.840 -0.106 0.000 0.807 120 L CB 1.474 43.466 42.059 -0.112 0.000 1.209 120 L HN 0.700 nan 8.230 nan 0.000 0.423 121 V N 6.161 125.908 119.914 -0.278 0.000 2.604 121 V HA 0.546 4.667 4.120 0.000 0.000 0.305 121 V C -0.390 175.349 176.094 -0.592 0.000 1.043 121 V CA -0.547 61.434 62.300 -0.531 0.000 0.888 121 V CB 1.797 33.310 31.823 -0.517 0.000 0.995 121 V HN 0.553 nan 8.190 nan 0.000 0.429 122 I N 5.435 125.647 120.570 -0.597 0.000 2.465 122 I HA 0.602 4.772 4.170 0.000 0.000 0.291 122 I C -0.285 175.492 176.117 -0.567 0.000 1.014 122 I CA -0.255 60.723 61.300 -0.537 0.000 1.093 122 I CB 1.812 39.604 38.000 -0.346 0.000 1.267 122 I HN 0.630 nan 8.210 nan 0.000 0.431 123 I N 1.970 122.175 120.570 -0.609 0.000 2.740 123 I HA 0.817 4.987 4.170 0.000 0.000 0.303 123 I C 0.104 176.054 176.117 -0.279 0.000 1.044 123 I CA -0.579 60.444 61.300 -0.461 0.000 1.064 123 I CB 2.151 39.822 38.000 -0.548 0.000 1.249 123 I HN 0.575 nan 8.210 nan 0.000 0.433 124 S N 2.889 118.479 115.700 -0.182 0.000 2.672 124 S HA 0.566 5.036 4.470 0.000 0.000 0.276 124 S C 0.260 174.819 174.600 -0.069 0.000 1.207 124 S CA -0.715 57.419 58.200 -0.109 0.000 1.002 124 S CB 1.090 64.245 63.200 -0.074 0.000 0.998 124 S HN 0.859 nan 8.310 nan 0.000 0.542 125 R N -0.734 119.744 120.500 -0.036 0.000 3.336 125 R HA -0.097 4.244 4.340 0.000 0.000 0.260 125 R C -2.427 173.882 176.300 0.016 0.000 1.032 125 R CA 0.541 56.637 56.100 -0.007 0.000 0.693 125 R CB -2.337 27.962 30.300 -0.001 0.000 1.134 125 R HN 0.650 nan 8.270 nan 0.000 0.433 126 P HA 0.213 nan 4.420 nan 0.000 0.274 126 P C -2.179 175.199 177.300 0.129 0.000 1.237 126 P CA -1.089 62.066 63.100 0.091 0.000 0.793 126 P CB 0.586 32.336 31.700 0.082 0.000 0.977 127 P HA 0.225 nan 4.420 nan 0.000 0.278 127 P C -0.575 176.901 177.300 0.294 0.000 1.266 127 P CA -0.504 62.783 63.100 0.311 0.000 0.807 127 P CB 0.490 32.435 31.700 0.409 0.000 1.094 128 A N 2.030 125.080 122.820 0.384 0.000 2.540 128 A HA 0.180 4.500 4.320 0.000 0.000 0.239 128 A C 0.248 177.977 177.584 0.241 0.000 1.061 128 A CA 0.242 52.466 52.037 0.311 0.000 0.758 128 A CB -0.436 18.840 19.000 0.460 0.000 0.991 128 A HN 0.315 nan 8.150 nan 0.000 0.502 129 K N 3.262 123.746 120.400 0.141 0.000 2.419 129 K HA 0.427 4.747 4.320 0.000 0.000 0.244 129 K C -0.980 175.684 176.600 0.107 0.000 1.045 129 K CA 0.172 56.480 56.287 0.036 0.000 1.004 129 K CB 0.573 33.039 32.500 -0.058 0.000 1.376 129 K HN 0.601 nan 8.250 nan 0.000 0.460 130 I N 2.955 123.535 120.570 0.016 0.000 2.321 130 I HA 0.307 4.477 4.170 0.000 0.000 0.291 130 I C -0.291 175.808 176.117 -0.030 0.000 0.998 130 I CA -0.849 60.468 61.300 0.029 0.000 1.227 130 I CB 0.540 38.319 38.000 -0.367 0.000 1.368 130 I HN 0.219 nan 8.210 nan 0.000 0.466 131 F N 6.550 126.546 119.950 0.076 0.000 2.410 131 F HA 0.452 4.979 4.527 0.000 0.000 0.349 131 F C 0.094 175.905 175.800 0.019 0.000 1.117 131 F CA -0.404 57.601 58.000 0.009 0.000 1.104 131 F CB 1.060 40.035 39.000 -0.042 0.000 1.122 131 F HN 0.171 nan 8.300 nan 0.000 0.483 132 L N 4.255 125.547 121.223 0.114 0.000 2.325 132 L HA 0.413 4.754 4.340 0.000 0.000 0.279 132 L C -1.008 175.853 176.870 -0.014 0.000 1.054 132 L CA -0.896 54.011 54.840 0.112 0.000 0.804 132 L CB 0.965 43.071 42.059 0.079 0.000 1.200 132 L HN 0.473 nan 8.230 nan 0.000 0.436 133 Y N -0.226 120.074 120.300 -0.000 0.000 2.387 133 Y HA 0.141 4.691 4.550 0.000 0.000 0.336 133 Y C 0.737 176.576 175.900 -0.100 0.000 1.067 133 Y CA -0.990 57.075 58.100 -0.058 0.000 1.114 133 Y CB 1.276 39.656 38.460 -0.134 0.000 1.208 133 Y HN 0.677 nan 8.280 nan 0.000 0.458 134 D N -1.383 119.050 120.400 0.055 0.000 2.289 134 D HA 0.031 4.671 4.640 0.000 0.000 0.207 134 D C -0.112 176.157 176.300 -0.051 0.000 0.966 134 D CA 0.888 54.885 54.000 -0.004 0.000 0.868 134 D CB 0.516 41.313 40.800 -0.005 0.000 0.943 134 D HN 0.513 nan 8.370 nan 0.000 0.514 135 D N -2.903 117.455 120.400 -0.070 0.000 2.710 135 D HA 0.165 4.805 4.640 0.000 0.000 0.276 135 D C -0.807 175.386 176.300 -0.178 0.000 1.267 135 D CA -0.883 53.030 54.000 -0.145 0.000 0.772 135 D CB -0.120 40.675 40.800 -0.009 0.000 1.299 135 D HN -0.084 nan 8.370 nan 0.000 0.421 136 W N 0.693 122.002 121.300 0.014 0.000 2.421 136 W HA -0.048 4.613 4.660 0.000 0.000 0.270 136 W C 2.233 178.798 176.519 0.078 0.000 1.233 136 W CA 1.089 58.434 57.345 0.000 0.000 1.226 136 W CB -0.260 29.198 29.460 -0.004 0.000 1.121 136 W HN 0.425 nan 8.180 nan 0.000 0.579 137 S N -0.592 115.243 115.700 0.226 0.000 2.522 137 S HA -0.003 4.467 4.470 0.000 0.000 0.227 137 S C 0.927 175.563 174.600 0.061 0.000 0.986 137 S CA -0.036 58.224 58.200 0.100 0.000 0.929 137 S CB -0.459 62.733 63.200 -0.013 0.000 0.769 137 S HN 0.247 nan 8.310 nan 0.000 0.529 138 M N 3.006 122.682 119.600 0.125 0.000 2.219 138 M HA 0.297 4.778 4.480 0.000 0.000 0.353 138 M C -2.764 173.637 176.300 0.168 0.000 1.304 138 M CA -2.077 53.300 55.300 0.128 0.000 1.115 138 M CB 0.696 33.398 32.600 0.170 0.000 1.664 138 M HN -0.083 nan 8.290 nan 0.000 0.459 139 P HA 0.062 nan 4.420 nan 0.000 0.269 139 P C -0.570 176.755 177.300 0.041 0.000 1.209 139 P CA 0.235 63.358 63.100 0.040 0.000 0.776 139 P CB 0.363 32.083 31.700 0.033 0.000 0.876 140 H N 0.011 119.208 119.070 0.212 0.000 2.387 140 H HA -0.141 4.415 4.556 0.000 0.000 0.299 140 H C 1.730 177.023 175.328 -0.058 0.000 1.099 140 H CA 2.104 58.226 56.048 0.123 0.000 1.315 140 H CB -0.622 29.202 29.762 0.104 0.000 1.380 140 H HN 0.486 nan 8.280 nan 0.000 0.513 141 T N -1.892 112.710 114.554 0.080 0.000 3.007 141 T HA 0.023 4.373 4.350 0.000 0.000 0.270 141 T C 1.948 176.645 174.700 -0.005 0.000 1.107 141 T CA 0.779 62.890 62.100 0.019 0.000 1.118 141 T CB -0.047 68.841 68.868 0.033 0.000 0.889 141 T HN 0.416 nan 8.240 nan 0.000 0.506 142 A N 0.787 123.594 122.820 -0.021 0.000 2.303 142 A HA 0.772 5.093 4.320 0.000 0.000 0.217 142 A C 1.426 178.967 177.584 -0.072 0.000 1.205 142 A CA 0.099 52.118 52.037 -0.030 0.000 0.875 142 A CB -0.426 18.562 19.000 -0.021 0.000 0.910 142 A HN 0.707 nan 8.150 nan 0.000 0.501 143 A N 0.024 122.736 122.820 -0.181 0.000 2.498 143 A HA 0.474 4.794 4.320 0.000 0.000 0.239 143 A C 0.003 177.612 177.584 0.041 0.000 1.068 143 A CA 0.164 52.025 52.037 -0.293 0.000 0.766 143 A CB 0.082 18.596 19.000 -0.810 0.000 1.003 143 A HN 0.439 nan 8.150 nan 0.000 0.497 144 V N 3.625 123.555 119.914 0.027 0.000 2.398 144 V HA 0.269 4.389 4.120 0.000 0.000 0.286 144 V C 0.039 176.083 176.094 -0.083 0.000 1.026 144 V CA -0.607 61.715 62.300 0.036 0.000 0.868 144 V CB 1.248 33.057 31.823 -0.023 0.000 0.982 144 V HN 0.831 nan 8.190 nan 0.000 0.443 145 L N 5.226 126.263 121.223 -0.309 0.000 2.410 145 L HA 0.319 4.659 4.340 0.000 0.000 0.273 145 L C 0.262 176.954 176.870 -0.296 0.000 1.144 145 L CA 0.514 54.916 54.840 -0.730 0.000 0.863 145 L CB 0.322 41.830 42.059 -0.918 0.000 1.140 145 L HN 0.700 nan 8.230 nan 0.000 0.463 146 K N 5.873 126.163 120.400 -0.183 0.000 2.419 146 K HA 0.313 4.633 4.320 0.000 0.000 0.244 146 K C -1.747 174.841 176.600 -0.020 0.000 1.045 146 K CA -0.454 55.783 56.287 -0.084 0.000 1.004 146 K CB 0.238 32.715 32.500 -0.038 0.000 1.376 146 K HN 0.550 nan 8.250 nan 0.000 0.460 147 F N 5.338 125.134 119.950 -0.257 0.000 2.539 147 F HA 0.508 5.035 4.527 0.000 0.000 0.318 147 F C -2.215 173.303 175.800 -0.470 0.000 1.135 147 F CA -2.137 55.682 58.000 -0.301 0.000 0.915 147 F CB 1.186 40.034 39.000 -0.254 0.000 1.176 147 F HN 0.398 nan 8.300 nan 0.000 0.440 148 P HA 0.151 nan 4.420 nan 0.000 0.272 148 P C -0.621 176.297 177.300 -0.636 0.000 1.230 148 P CA -0.094 62.144 63.100 -1.436 0.000 0.788 148 P CB 0.778 31.695 31.700 -1.305 0.000 0.949 149 F N 1.206 120.776 119.950 -0.633 0.000 2.426 149 F HA -0.013 4.514 4.527 0.000 0.000 0.309 149 F C 2.021 177.290 175.800 -0.884 0.000 1.246 149 F CA -0.184 57.354 58.000 -0.771 0.000 1.229 149 F CB 0.481 38.872 39.000 -1.015 0.000 1.255 149 F HN 0.183 nan 8.300 nan 0.000 0.558 150 V N 0.670 119.700 119.914 -1.473 0.000 2.392 150 V HA -0.256 3.864 4.120 0.000 0.000 0.249 150 V C 1.470 177.003 176.094 -0.934 0.000 1.059 150 V CA 1.910 63.606 62.300 -1.006 0.000 1.051 150 V CB -1.616 29.699 31.823 -0.846 0.000 0.658 150 V HN 0.901 nan 8.190 nan 0.000 0.455 151 W N 0.363 121.087 121.300 -0.959 0.000 3.077 151 W HA 0.377 5.037 4.660 0.000 0.000 0.245 151 W C 1.266 177.435 176.519 -0.584 0.000 1.316 151 W CA 0.261 56.821 57.345 -1.308 0.000 1.537 151 W CB -0.781 27.825 29.460 -1.424 0.000 1.131 151 W HN 0.190 nan 8.180 nan 0.000 0.695 152 D N 0.266 120.483 120.400 -0.306 0.000 2.449 152 D HA -0.049 4.591 4.640 0.000 0.000 0.210 152 D C 1.573 177.780 176.300 -0.155 0.000 1.094 152 D CA 0.310 54.243 54.000 -0.111 0.000 0.846 152 D CB 0.003 40.760 40.800 -0.071 0.000 1.003 152 D HN 0.280 nan 8.370 nan 0.000 0.504 153 E N 0.955 120.997 120.200 -0.263 0.000 2.070 153 E HA -0.197 4.154 4.350 0.000 0.000 0.197 153 E C 1.114 177.691 176.600 -0.038 0.000 1.004 153 E CA 1.279 57.562 56.400 -0.195 0.000 0.805 153 E CB 0.258 29.825 29.700 -0.221 0.000 0.744 153 E HN 0.114 nan 8.360 nan 0.000 0.451 154 D N -0.372 120.019 120.400 -0.014 0.000 2.104 154 D HA -0.157 4.483 4.640 0.000 0.000 0.194 154 D C 1.993 178.316 176.300 0.039 0.000 0.994 154 D CA 0.981 54.997 54.000 0.028 0.000 0.830 154 D CB -0.510 40.324 40.800 0.057 0.000 0.959 154 D HN 0.269 nan 8.370 nan 0.000 0.452 155 c N 0.077 118.706 118.600 0.047 0.000 2.440 155 c HA -0.051 4.519 4.570 0.000 0.000 0.278 155 c C 2.482 176.608 174.090 0.060 0.000 1.295 155 c CA -0.293 56.063 56.329 0.044 0.000 1.738 155 c CB -1.186 41.350 42.510 0.043 0.000 1.987 155 c HN 0.267 nan 8.230 nan 0.000 0.492 156 F N 2.182 122.083 119.950 -0.082 0.000 2.134 156 F HA -0.137 4.391 4.527 0.000 0.000 0.299 156 F C 2.425 178.177 175.800 -0.080 0.000 1.097 156 F CA 1.763 59.703 58.000 -0.100 0.000 1.264 156 F CB -0.240 38.635 39.000 -0.208 0.000 1.001 156 F HN 0.160 nan 8.300 nan 0.000 0.479 157 E N 0.500 120.779 120.200 0.131 0.000 2.106 157 E HA -0.146 4.204 4.350 0.000 0.000 0.192 157 E C 2.403 178.978 176.600 -0.042 0.000 0.984 157 E CA 1.049 57.468 56.400 0.033 0.000 0.806 157 E CB -0.806 28.929 29.700 0.058 0.000 0.750 157 E HN 0.496 nan 8.360 nan 0.000 0.458 158 A N 1.602 124.406 122.820 -0.028 0.000 1.933 158 A HA -0.079 4.241 4.320 0.000 0.000 0.218 158 A C 2.436 179.980 177.584 -0.067 0.000 1.175 158 A CA 1.872 53.887 52.037 -0.036 0.000 0.628 158 A CB -0.547 18.444 19.000 -0.015 0.000 0.814 158 A HN 0.257 nan 8.150 nan 0.000 0.444 159 A N -0.153 122.604 122.820 -0.104 0.000 1.978 159 A HA -0.100 4.220 4.320 0.000 0.000 0.220 159 A C 1.484 178.980 177.584 -0.147 0.000 1.170 159 A CA 1.458 53.416 52.037 -0.131 0.000 0.636 159 A CB -0.334 18.557 19.000 -0.181 0.000 0.810 159 A HN 0.597 nan 8.150 nan 0.000 0.448 160 K N 0.000 120.294 120.400 -0.177 0.000 2.780 160 K HA 0.000 4.320 4.320 0.000 0.000 0.191 160 K CA 0.000 56.203 56.287 -0.141 0.000 0.838 160 K CB 0.000 32.417 32.500 -0.138 0.000 1.064 160 K HN 0.000 nan 8.250 nan 0.000 0.543