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 2fca_1_B DATA FIRST_RESID 11 DATA SEQUENCE DFLAENADIA ISNPADYKGK WNTVFGNDNP IHIEVGTGKG QFISGMAKQN DATA SEQUENCE PDINYIGIEL FKSVIVTAVQ KVKDSEAQNV KLLNIDADTL TDVFEPGEVK DATA SEQUENCE RVYLNFSDPW PKKRHEKRRL TYSHFLKKYE EVMGKGGSIH FKTDNRGLFE DATA SEQUENCE YSLKSFSEYG LLLTYVSLDL HNSNLEGNIM TEYEEKFSAL GQPIYRAEVE DATA SEQUENCE WRT 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 11 D HA 0.000 nan 4.640 nan 0.000 0.175 11 D C 0.000 176.386 176.300 0.144 0.000 2.045 11 D CA 0.000 54.064 54.000 0.107 0.000 0.868 11 D CB 0.000 40.849 40.800 0.082 0.000 0.688 12 F N 2.077 122.043 119.950 0.027 0.000 2.325 12 F HA 0.027 4.554 4.527 0.001 0.000 0.299 12 F C 1.571 177.390 175.800 0.032 0.000 1.090 12 F CA 0.888 58.904 58.000 0.028 0.000 1.392 12 F CB 0.181 39.198 39.000 0.029 0.000 1.053 12 F HN 0.325 nan 8.300 nan 0.000 0.521 13 L N 0.151 121.361 121.223 -0.022 0.000 2.291 13 L HA 0.088 4.428 4.340 0.001 0.000 0.214 13 L C 2.508 179.320 176.870 -0.097 0.000 1.120 13 L CA 1.493 56.275 54.840 -0.096 0.000 0.799 13 L CB -1.348 40.728 42.059 0.029 0.000 0.925 13 L HN 0.215 nan 8.230 nan 0.000 0.446 14 A N -1.232 121.556 122.820 -0.053 0.000 1.930 14 A HA -0.115 4.205 4.320 0.001 0.000 0.215 14 A C 2.151 179.697 177.584 -0.064 0.000 1.176 14 A CA 0.992 53.007 52.037 -0.037 0.000 0.632 14 A CB -0.290 18.708 19.000 -0.004 0.000 0.819 14 A HN 0.441 nan 8.150 nan 0.000 0.445 15 E N -0.027 120.115 120.200 -0.095 0.000 2.358 15 E HA -0.023 4.327 4.350 0.001 0.000 0.195 15 E C 0.047 176.555 176.600 -0.153 0.000 1.010 15 E CA 0.322 56.662 56.400 -0.099 0.000 0.856 15 E CB 0.033 29.692 29.700 -0.068 0.000 0.795 15 E HN 0.481 nan 8.360 nan 0.000 0.504 16 N N -0.029 118.532 118.700 -0.232 0.000 2.541 16 N HA 0.160 4.900 4.740 0.001 0.000 0.297 16 N C 0.150 175.577 175.510 -0.138 0.000 1.503 16 N CA 0.024 52.938 53.050 -0.225 0.000 0.919 16 N CB 1.393 39.641 38.487 -0.399 0.000 1.305 16 N HN 0.003 nan 8.380 nan 0.000 0.501 17 A N 0.689 123.455 122.820 -0.091 0.000 2.216 17 A HA -0.131 4.190 4.320 0.001 0.000 0.214 17 A C 1.762 179.323 177.584 -0.038 0.000 1.160 17 A CA 0.903 52.911 52.037 -0.048 0.000 0.725 17 A CB -0.076 18.906 19.000 -0.030 0.000 0.784 17 A HN 0.352 nan 8.150 nan 0.000 0.472 18 D N -0.304 120.066 120.400 -0.050 0.000 2.289 18 D HA -0.037 4.603 4.640 0.001 0.000 0.207 18 D C 1.552 177.828 176.300 -0.041 0.000 0.966 18 D CA 0.675 54.645 54.000 -0.051 0.000 0.868 18 D CB -0.132 40.640 40.800 -0.047 0.000 0.943 18 D HN 0.545 nan 8.370 nan 0.000 0.514 19 I N 0.699 121.252 120.570 -0.028 0.000 2.899 19 I HA 0.104 4.274 4.170 0.001 0.000 0.257 19 I C 1.181 177.316 176.117 0.030 0.000 1.115 19 I CA 0.094 61.397 61.300 0.004 0.000 1.451 19 I CB 0.058 38.058 38.000 -0.000 0.000 1.251 19 I HN -0.102 nan 8.210 nan 0.000 0.456 20 A N 2.044 124.871 122.820 0.011 0.000 2.415 20 A HA 0.500 4.821 4.320 0.001 0.000 0.309 20 A C -0.546 177.071 177.584 0.056 0.000 1.356 20 A CA -0.177 51.884 52.037 0.041 0.000 0.998 20 A CB -0.601 18.409 19.000 0.017 0.000 1.145 20 A HN 0.199 nan 8.150 nan 0.000 0.545 21 I N 3.076 123.711 120.570 0.109 0.000 2.337 21 I HA 0.081 4.251 4.170 0.001 0.000 0.291 21 I C 1.603 177.800 176.117 0.134 0.000 1.046 21 I CA 0.607 61.990 61.300 0.139 0.000 1.324 21 I CB 1.593 39.732 38.000 0.232 0.000 1.409 21 I HN 0.704 nan 8.210 nan 0.000 0.494 22 S N 3.718 119.473 115.700 0.092 0.000 2.527 22 S HA -0.009 4.461 4.470 0.001 0.000 0.222 22 S C 0.640 175.268 174.600 0.047 0.000 0.985 22 S CA 0.289 58.527 58.200 0.063 0.000 0.921 22 S CB -0.709 62.513 63.200 0.037 0.000 0.772 22 S HN 0.797 nan 8.310 nan 0.000 0.529 23 N N 0.525 119.257 118.700 0.052 0.000 2.757 23 N HA 0.349 5.089 4.740 0.001 0.000 0.296 23 N C -2.034 173.443 175.510 -0.055 0.000 1.874 23 N CA -1.709 51.319 53.050 -0.037 0.000 0.885 23 N CB 1.207 39.620 38.487 -0.122 0.000 1.242 23 N HN 0.086 nan 8.380 nan 0.000 0.488 24 P HA -0.154 nan 4.420 nan 0.000 0.220 24 P C 1.230 178.567 177.300 0.062 0.000 1.148 24 P CA 0.915 64.158 63.100 0.238 0.000 0.803 24 P CB 0.313 32.215 31.700 0.337 0.000 0.782 25 A N 0.584 123.374 122.820 -0.050 0.000 2.019 25 A HA -0.160 4.160 4.320 0.001 0.000 0.219 25 A C 1.853 179.323 177.584 -0.191 0.000 1.164 25 A CA 1.678 53.665 52.037 -0.084 0.000 0.644 25 A CB -1.096 17.863 19.000 -0.067 0.000 0.805 25 A HN 0.067 nan 8.150 nan 0.000 0.449 26 D N -1.388 118.778 120.400 -0.391 0.000 2.269 26 D HA -0.074 4.566 4.640 0.001 0.000 0.208 26 D C 0.603 176.511 176.300 -0.654 0.000 0.963 26 D CA 1.016 54.673 54.000 -0.573 0.000 0.864 26 D CB -0.244 40.057 40.800 -0.831 0.000 0.936 26 D HN 0.735 nan 8.370 nan 0.000 0.505 27 Y N 0.211 120.301 120.300 -0.350 0.000 2.524 27 Y HA 0.157 4.708 4.550 0.001 0.000 0.266 27 Y C 0.858 176.519 175.900 -0.398 0.000 1.180 27 Y CA -0.614 57.133 58.100 -0.588 0.000 1.244 27 Y CB 0.207 37.881 38.460 -1.309 0.000 1.125 27 Y HN -0.309 nan 8.280 nan 0.000 0.524 28 K N 1.112 121.496 120.400 -0.026 0.000 2.436 28 K HA 0.165 4.485 4.320 0.001 0.000 0.282 28 K C 1.195 177.878 176.600 0.138 0.000 1.044 28 K CA 1.162 57.530 56.287 0.134 0.000 1.028 28 K CB -0.048 32.497 32.500 0.075 0.000 0.919 28 K HN 0.563 nan 8.250 nan 0.000 0.474 29 G N 3.946 112.897 108.800 0.253 0.000 2.205 29 G HA2 -0.232 3.728 3.960 0.001 0.000 0.261 29 G HA3 -0.232 3.728 3.960 0.001 0.000 0.261 29 G C 0.318 175.318 174.900 0.166 0.000 0.980 29 G CA 0.316 45.532 45.100 0.194 0.000 0.632 29 G HN 0.633 nan 8.290 nan 0.000 0.533 30 K N -0.838 119.646 120.400 0.140 0.000 2.564 30 K HA 0.270 4.591 4.320 0.001 0.000 0.205 30 K C 1.081 177.723 176.600 0.069 0.000 1.053 30 K CA -0.567 55.770 56.287 0.083 0.000 1.072 30 K CB -0.079 32.438 32.500 0.027 0.000 0.822 30 K HN 0.477 nan 8.250 nan 0.000 0.497 31 W N 2.581 123.991 121.300 0.184 0.000 2.421 31 W HA -0.141 4.519 4.660 0.001 0.000 0.270 31 W C 1.641 178.296 176.519 0.227 0.000 1.233 31 W CA 1.395 58.862 57.345 0.204 0.000 1.226 31 W CB -0.352 29.326 29.460 0.364 0.000 1.121 31 W HN 0.418 nan 8.180 nan 0.000 0.579 32 N N -0.598 118.317 118.700 0.359 0.000 2.453 32 N HA -0.155 4.586 4.740 0.001 0.000 0.183 32 N C 1.506 177.116 175.510 0.166 0.000 1.041 32 N CA 1.555 54.766 53.050 0.269 0.000 0.900 32 N CB -0.713 37.877 38.487 0.172 0.000 0.961 32 N HN 0.084 nan 8.380 nan 0.000 0.443 33 T N -2.410 112.190 114.554 0.076 0.000 3.043 33 T HA 0.091 4.441 4.350 0.001 0.000 0.263 33 T C 1.859 176.499 174.700 -0.099 0.000 1.094 33 T CA 0.326 62.421 62.100 -0.008 0.000 1.127 33 T CB -0.273 68.577 68.868 -0.029 0.000 0.905 33 T HN 0.056 nan 8.240 nan 0.000 0.490 34 V N 0.132 119.930 119.914 -0.193 0.000 2.346 34 V HA 0.097 4.218 4.120 0.001 0.000 0.244 34 V C 2.230 178.160 176.094 -0.273 0.000 1.037 34 V CA 1.330 63.384 62.300 -0.411 0.000 1.029 34 V CB -0.771 30.611 31.823 -0.736 0.000 0.663 34 V HN 0.424 nan 8.190 nan 0.000 0.454 35 F N 0.637 120.610 119.950 0.038 0.000 2.293 35 F HA 0.315 4.842 4.527 0.001 0.000 0.297 35 F C 2.027 177.837 175.800 0.017 0.000 1.089 35 F CA 1.089 59.118 58.000 0.049 0.000 1.377 35 F CB -0.253 38.794 39.000 0.079 0.000 1.051 35 F HN 0.314 nan 8.300 nan 0.000 0.511 36 G N 0.900 109.813 108.800 0.188 0.000 2.132 36 G HA2 -0.255 3.706 3.960 0.001 0.000 0.234 36 G HA3 -0.255 3.706 3.960 0.001 0.000 0.234 36 G C -0.296 174.661 174.900 0.095 0.000 0.989 36 G CA 0.145 45.306 45.100 0.103 0.000 0.676 36 G HN 0.529 nan 8.290 nan 0.000 0.522 37 N N -1.293 117.479 118.700 0.120 0.000 2.825 37 N HA 0.383 5.124 4.740 0.001 0.000 0.253 37 N C -1.342 174.202 175.510 0.056 0.000 1.426 37 N CA -0.873 52.215 53.050 0.064 0.000 0.851 37 N CB 0.955 39.462 38.487 0.034 0.000 1.470 37 N HN -0.180 nan 8.380 nan 0.000 0.517 38 D N -0.009 120.402 120.400 0.019 0.000 2.395 38 D HA 0.151 4.792 4.640 0.001 0.000 0.226 38 D C -0.455 175.819 176.300 -0.043 0.000 1.146 38 D CA -0.016 53.987 54.000 0.007 0.000 0.830 38 D CB -0.286 40.519 40.800 0.009 0.000 0.958 38 D HN 0.322 nan 8.370 nan 0.000 0.501 39 N N 1.725 120.373 118.700 -0.087 0.000 2.441 39 N HA 0.090 4.831 4.740 0.001 0.000 0.251 39 N C -2.365 173.015 175.510 -0.216 0.000 1.242 39 N CA -0.735 52.217 53.050 -0.163 0.000 0.898 39 N CB -0.016 38.337 38.487 -0.223 0.000 1.100 39 N HN -0.029 nan 8.380 nan 0.000 0.443 40 P HA 0.152 nan 4.420 nan 0.000 0.268 40 P C -0.295 176.774 177.300 -0.385 0.000 1.205 40 P CA 0.215 63.169 63.100 -0.243 0.000 0.771 40 P CB 0.519 32.096 31.700 -0.205 0.000 0.858 41 I N 3.518 123.932 120.570 -0.260 0.000 2.312 41 I HA 0.236 4.406 4.170 0.001 0.000 0.290 41 I C 0.537 176.563 176.117 -0.151 0.000 1.008 41 I CA -0.282 60.829 61.300 -0.315 0.000 1.226 41 I CB 0.366 38.212 38.000 -0.257 0.000 1.371 41 I HN 0.330 nan 8.210 nan 0.000 0.468 42 H N 6.855 125.681 119.070 -0.407 0.000 2.466 42 H HA 0.566 5.123 4.556 0.001 0.000 0.338 42 H C -0.398 174.882 175.328 -0.079 0.000 1.091 42 H CA -0.946 54.953 56.048 -0.250 0.000 1.207 42 H CB 2.206 31.846 29.762 -0.204 0.000 1.466 42 H HN 0.526 nan 8.280 nan 0.000 0.493 43 I N -0.356 120.247 120.570 0.055 0.000 2.863 43 I HA 0.552 4.723 4.170 0.001 0.000 0.311 43 I C -0.610 175.652 176.117 0.241 0.000 1.026 43 I CA -0.835 60.523 61.300 0.097 0.000 1.077 43 I CB 2.445 40.399 38.000 -0.077 0.000 1.262 43 I HN 0.530 nan 8.210 nan 0.000 0.461 44 E N 3.120 123.466 120.200 0.244 0.000 2.246 44 E HA 0.495 4.845 4.350 0.001 0.000 0.266 44 E C -1.846 174.861 176.600 0.179 0.000 0.880 44 E CA -0.776 55.779 56.400 0.259 0.000 0.762 44 E CB 2.594 32.487 29.700 0.321 0.000 1.180 44 E HN 0.601 nan 8.360 nan 0.000 0.416 45 V N 3.387 123.383 119.914 0.137 0.000 2.350 45 V HA 0.541 4.662 4.120 0.001 0.000 0.276 45 V C 0.612 176.785 176.094 0.131 0.000 1.028 45 V CA 0.312 62.691 62.300 0.132 0.000 0.860 45 V CB 0.949 32.846 31.823 0.123 0.000 0.990 45 V HN 0.968 nan 8.190 nan 0.000 0.453 46 G N 3.565 112.448 108.800 0.137 0.000 2.638 46 G HA2 -0.205 3.756 3.960 0.001 0.000 0.269 46 G HA3 -0.205 3.756 3.960 0.001 0.000 0.269 46 G C 0.435 175.421 174.900 0.144 0.000 1.141 46 G CA 0.115 45.299 45.100 0.140 0.000 1.081 46 G HN 0.693 nan 8.290 nan 0.000 0.527 47 T N -0.105 114.542 114.554 0.154 0.000 2.821 47 T HA 0.301 4.651 4.350 0.001 0.000 0.267 47 T C 2.475 177.264 174.700 0.149 0.000 1.046 47 T CA 2.349 64.546 62.100 0.163 0.000 1.139 47 T CB -0.499 68.468 68.868 0.165 0.000 0.871 47 T HN 2.334 nan 8.240 nan 0.000 0.454 48 G N 1.490 110.375 108.800 0.141 0.000 2.550 48 G HA2 -0.346 3.614 3.960 0.001 0.000 0.277 48 G HA3 -0.346 3.614 3.960 0.001 0.000 0.277 48 G C 0.597 175.564 174.900 0.113 0.000 1.190 48 G CA 0.416 45.588 45.100 0.120 0.000 0.971 48 G HN 0.412 nan 8.290 nan 0.000 0.559 49 K N 2.002 122.458 120.400 0.092 0.000 2.525 49 K HA 0.290 4.611 4.320 0.001 0.000 0.192 49 K C 1.806 178.461 176.600 0.092 0.000 1.029 49 K CA 0.981 57.318 56.287 0.084 0.000 1.029 49 K CB -0.217 32.319 32.500 0.061 0.000 0.814 49 K HN 1.963 nan 8.250 nan 0.000 0.503 50 G N 2.187 111.053 108.800 0.110 0.000 2.160 50 G HA2 -0.355 3.605 3.960 0.001 0.000 0.251 50 G HA3 -0.355 3.605 3.960 0.001 0.000 0.251 50 G C 0.622 175.573 174.900 0.084 0.000 1.008 50 G CA 0.749 45.913 45.100 0.107 0.000 0.724 50 G HN 0.473 nan 8.290 nan 0.000 0.514 51 Q N -1.191 118.667 119.800 0.097 0.000 2.119 51 Q HA -0.011 4.329 4.340 0.001 0.000 0.201 51 Q C 2.131 178.166 176.000 0.058 0.000 0.972 51 Q CA 1.588 57.432 55.803 0.068 0.000 0.847 51 Q CB -0.110 28.675 28.738 0.078 0.000 0.903 51 Q HN 0.763 nan 8.270 nan 0.000 0.433 52 F N 0.463 120.403 119.950 -0.018 0.000 2.051 52 F HA -0.237 4.290 4.527 0.001 0.000 0.296 52 F C 2.001 177.703 175.800 -0.164 0.000 1.122 52 F CA 1.493 59.457 58.000 -0.060 0.000 1.201 52 F CB -0.255 38.739 39.000 -0.009 0.000 0.978 52 F HN 0.144 nan 8.300 nan 0.000 0.472 53 I N -0.202 120.310 120.570 -0.096 0.000 2.226 53 I HA -0.293 3.877 4.170 0.001 0.000 0.245 53 I C 2.363 178.252 176.117 -0.379 0.000 1.100 53 I CA 1.775 62.910 61.300 -0.275 0.000 1.374 53 I CB -0.503 37.497 38.000 -0.000 0.000 1.057 53 I HN 0.133 nan 8.210 nan 0.000 0.413 54 S N 0.260 115.838 115.700 -0.204 0.000 2.368 54 S HA -0.067 4.403 4.470 0.001 0.000 0.224 54 S C 2.019 176.483 174.600 -0.226 0.000 1.029 54 S CA 1.113 59.215 58.200 -0.163 0.000 0.988 54 S CB -0.899 62.261 63.200 -0.067 0.000 0.838 54 S HN 0.683 nan 8.310 nan 0.000 0.462 55 G N 1.547 110.191 108.800 -0.260 0.000 2.408 55 G HA2 -0.141 3.820 3.960 0.001 0.000 0.217 55 G HA3 -0.141 3.820 3.960 0.001 0.000 0.217 55 G C 1.338 176.013 174.900 -0.375 0.000 1.150 55 G CA 0.631 45.573 45.100 -0.262 0.000 0.776 55 G HN 0.295 nan 8.290 nan 0.000 0.542 56 M N 1.082 120.299 119.600 -0.637 0.000 2.229 56 M HA 0.123 4.604 4.480 0.001 0.000 0.264 56 M C 2.944 178.850 176.300 -0.656 0.000 1.063 56 M CA 1.036 55.876 55.300 -0.767 0.000 1.114 56 M CB -0.964 30.873 32.600 -1.272 0.000 1.387 56 M HN 0.323 nan 8.290 nan 0.000 0.420 57 A N 0.227 122.665 122.820 -0.636 0.000 1.898 57 A HA -0.144 4.176 4.320 0.001 0.000 0.216 57 A C 2.236 179.759 177.584 -0.102 0.000 1.181 57 A CA 1.348 53.215 52.037 -0.283 0.000 0.620 57 A CB -0.338 18.550 19.000 -0.187 0.000 0.819 57 A HN 0.281 nan 8.150 nan 0.000 0.442 58 K N -0.443 119.880 120.400 -0.129 0.000 2.155 58 K HA -0.107 4.214 4.320 0.001 0.000 0.203 58 K C 2.112 178.675 176.600 -0.061 0.000 1.052 58 K CA 1.377 57.619 56.287 -0.074 0.000 0.948 58 K CB -0.280 32.176 32.500 -0.074 0.000 0.728 58 K HN 0.745 nan 8.250 nan 0.000 0.448 59 Q N 0.633 120.380 119.800 -0.089 0.000 2.137 59 Q HA -0.028 4.312 4.340 0.001 0.000 0.198 59 Q C -0.203 175.786 176.000 -0.019 0.000 0.960 59 Q CA 0.786 56.554 55.803 -0.059 0.000 0.847 59 Q CB 0.425 29.112 28.738 -0.085 0.000 0.915 59 Q HN 0.176 nan 8.270 nan 0.000 0.448 60 N N 0.757 119.464 118.700 0.011 0.000 2.851 60 N HA 0.186 4.926 4.740 0.001 0.000 0.248 60 N C -2.433 173.114 175.510 0.061 0.000 1.221 60 N CA -1.097 51.985 53.050 0.053 0.000 0.847 60 N CB 1.710 40.269 38.487 0.119 0.000 1.150 60 N HN 0.131 nan 8.380 nan 0.000 0.507 61 P HA -0.026 nan 4.420 nan 0.000 0.223 61 P C 0.305 177.588 177.300 -0.027 0.000 1.151 61 P CA 1.024 64.129 63.100 0.007 0.000 0.787 61 P CB 0.402 32.102 31.700 -0.000 0.000 0.788 62 D N -0.854 119.513 120.400 -0.054 0.000 2.336 62 D HA 0.151 4.791 4.640 0.001 0.000 0.228 62 D C 0.515 176.701 176.300 -0.190 0.000 1.120 62 D CA 0.371 54.313 54.000 -0.097 0.000 0.839 62 D CB 0.220 40.977 40.800 -0.072 0.000 0.932 62 D HN 0.259 nan 8.370 nan 0.000 0.509 63 I N 0.494 120.912 120.570 -0.254 0.000 2.545 63 I HA 0.182 4.352 4.170 0.001 0.000 0.292 63 I C -0.193 175.557 176.117 -0.611 0.000 1.040 63 I CA -0.766 60.216 61.300 -0.531 0.000 1.068 63 I CB 2.080 39.633 38.000 -0.747 0.000 1.251 63 I HN -0.349 nan 8.210 nan 0.000 0.424 64 N N 5.131 123.365 118.700 -0.776 0.000 2.434 64 N HA 0.406 5.146 4.740 0.001 0.000 0.272 64 N C -1.600 173.442 175.510 -0.781 0.000 1.040 64 N CA -0.443 52.056 53.050 -0.917 0.000 0.956 64 N CB 0.942 38.529 38.487 -1.499 0.000 1.108 64 N HN 0.358 nan 8.380 nan 0.000 0.481 65 Y N 1.805 121.955 120.300 -0.250 0.000 2.377 65 Y HA 0.513 5.063 4.550 0.001 0.000 0.339 65 Y C -0.016 175.954 175.900 0.116 0.000 1.011 65 Y CA -0.755 57.321 58.100 -0.041 0.000 1.093 65 Y CB 1.358 39.806 38.460 -0.021 0.000 1.201 65 Y HN 0.264 nan 8.280 nan 0.000 0.455 66 I N 2.747 123.468 120.570 0.252 0.000 2.439 66 I HA 0.475 4.645 4.170 0.001 0.000 0.285 66 I C 0.056 176.297 176.117 0.207 0.000 1.021 66 I CA -0.627 60.800 61.300 0.212 0.000 1.091 66 I CB 1.871 39.930 38.000 0.100 0.000 1.242 66 I HN 0.779 nan 8.210 nan 0.000 0.439 67 G N 7.115 116.036 108.800 0.200 0.000 2.372 67 G HA2 0.714 4.675 3.960 0.001 0.000 0.323 67 G HA3 0.714 4.675 3.960 0.001 0.000 0.323 67 G C -0.677 174.326 174.900 0.172 0.000 1.152 67 G CA -0.508 44.707 45.100 0.191 0.000 0.906 67 G HN 0.669 nan 8.290 nan 0.000 0.460 68 I N -0.639 120.034 120.570 0.171 0.000 2.441 68 I HA 0.925 5.095 4.170 0.001 0.000 0.295 68 I C -1.000 175.201 176.117 0.141 0.000 0.994 68 I CA -1.048 60.345 61.300 0.155 0.000 1.144 68 I CB 2.506 40.606 38.000 0.167 0.000 1.314 68 I HN 0.368 nan 8.210 nan 0.000 0.445 69 E N 4.679 124.952 120.200 0.123 0.000 2.304 69 E HA 0.362 4.713 4.350 0.001 0.000 0.277 69 E C -0.751 175.890 176.600 0.068 0.000 0.898 69 E CA -0.624 55.849 56.400 0.121 0.000 0.764 69 E CB 2.085 31.874 29.700 0.148 0.000 1.216 69 E HN 0.849 nan 8.360 nan 0.000 0.419 70 L N 2.592 123.818 121.223 0.004 0.000 2.109 70 L HA 0.198 4.538 4.340 0.001 0.000 0.207 70 L C 0.204 176.870 176.870 -0.340 0.000 1.086 70 L CA 0.718 55.426 54.840 -0.219 0.000 0.760 70 L CB 0.077 41.880 42.059 -0.427 0.000 0.910 70 L HN 0.504 nan 8.230 nan 0.000 0.437 71 F N -0.349 119.644 119.950 0.070 0.000 2.411 71 F HA 0.158 4.685 4.527 0.001 0.000 0.355 71 F C 1.170 177.011 175.800 0.068 0.000 1.117 71 F CA -0.714 57.323 58.000 0.063 0.000 1.139 71 F CB 1.015 40.046 39.000 0.052 0.000 1.120 71 F HN -0.292 nan 8.300 nan 0.000 0.493 72 K N 0.600 121.131 120.400 0.219 0.000 2.057 72 K HA -0.117 4.203 4.320 0.001 0.000 0.207 72 K C 1.925 178.628 176.600 0.171 0.000 1.049 72 K CA 1.306 57.691 56.287 0.164 0.000 0.931 72 K CB -0.514 32.065 32.500 0.132 0.000 0.714 72 K HN 0.473 nan 8.250 nan 0.000 0.440 73 S N -0.013 115.795 115.700 0.179 0.000 2.442 73 S HA -0.088 4.383 4.470 0.001 0.000 0.236 73 S C 1.829 176.492 174.600 0.105 0.000 1.007 73 S CA 1.127 59.401 58.200 0.123 0.000 0.965 73 S CB -0.082 63.174 63.200 0.093 0.000 0.773 73 S HN 0.177 nan 8.310 nan 0.000 0.504 74 V N 0.249 120.248 119.914 0.142 0.000 3.523 74 V HA 0.336 4.456 4.120 0.001 0.000 0.255 74 V C 1.374 177.549 176.094 0.135 0.000 1.226 74 V CA 0.103 62.474 62.300 0.117 0.000 1.092 74 V CB 0.079 31.966 31.823 0.107 0.000 0.817 74 V HN 0.467 nan 8.190 nan 0.000 0.458 75 I N -0.436 120.229 120.570 0.158 0.000 2.830 75 I HA -0.107 4.064 4.170 0.001 0.000 0.263 75 I C 2.053 178.272 176.117 0.171 0.000 1.230 75 I CA 0.982 62.375 61.300 0.154 0.000 1.480 75 I CB 0.270 38.357 38.000 0.146 0.000 1.095 75 I HN 0.185 nan 8.210 nan 0.000 0.455 76 V N 0.672 120.701 119.914 0.192 0.000 2.407 76 V HA -0.285 3.836 4.120 0.001 0.000 0.248 76 V C 2.328 178.576 176.094 0.255 0.000 1.055 76 V CA 2.486 64.955 62.300 0.281 0.000 1.049 76 V CB -0.717 31.233 31.823 0.211 0.000 0.662 76 V HN 0.487 nan 8.190 nan 0.000 0.455 77 T N -0.092 114.550 114.554 0.146 0.000 2.942 77 T HA 0.006 4.357 4.350 0.001 0.000 0.265 77 T C 2.008 176.782 174.700 0.122 0.000 1.062 77 T CA 1.151 63.315 62.100 0.107 0.000 1.139 77 T CB -0.223 68.683 68.868 0.064 0.000 0.883 77 T HN 0.542 nan 8.240 nan 0.000 0.468 78 A N 1.773 124.670 122.820 0.130 0.000 1.898 78 A HA -0.027 4.293 4.320 0.001 0.000 0.216 78 A C 2.629 180.284 177.584 0.119 0.000 1.181 78 A CA 1.629 53.736 52.037 0.117 0.000 0.620 78 A CB -0.972 18.101 19.000 0.121 0.000 0.819 78 A HN 0.476 nan 8.150 nan 0.000 0.442 79 V N -2.228 117.774 119.914 0.146 0.000 2.515 79 V HA -0.214 3.907 4.120 0.001 0.000 0.250 79 V C 2.302 178.481 176.094 0.142 0.000 1.058 79 V CA 2.436 64.807 62.300 0.118 0.000 1.064 79 V CB -1.007 30.855 31.823 0.065 0.000 0.675 79 V HN 0.489 nan 8.190 nan 0.000 0.461 80 Q N 1.045 120.977 119.800 0.221 0.000 2.119 80 Q HA -0.099 4.242 4.340 0.001 0.000 0.201 80 Q C 2.191 178.263 176.000 0.119 0.000 0.972 80 Q CA 1.857 57.791 55.803 0.217 0.000 0.847 80 Q CB -0.403 28.458 28.738 0.205 0.000 0.903 80 Q HN 0.697 nan 8.270 nan 0.000 0.433 81 K N -1.063 119.393 120.400 0.092 0.000 2.217 81 K HA -0.004 4.316 4.320 0.001 0.000 0.202 81 K C 1.588 178.214 176.600 0.043 0.000 1.051 81 K CA 1.075 57.397 56.287 0.057 0.000 0.952 81 K CB 0.302 32.830 32.500 0.047 0.000 0.736 81 K HN 0.086 nan 8.250 nan 0.000 0.453 82 V N 1.001 120.948 119.914 0.054 0.000 3.235 82 V HA -0.063 4.057 4.120 0.001 0.000 0.259 82 V C 1.978 178.097 176.094 0.042 0.000 1.133 82 V CA 1.053 63.379 62.300 0.043 0.000 1.128 82 V CB -0.095 31.760 31.823 0.053 0.000 0.757 82 V HN 0.210 nan 8.190 nan 0.000 0.469 83 K N -0.120 120.313 120.400 0.055 0.000 2.262 83 K HA -0.071 4.249 4.320 0.001 0.000 0.200 83 K C 1.514 178.143 176.600 0.049 0.000 1.049 83 K CA 0.755 57.073 56.287 0.051 0.000 0.979 83 K CB 0.141 32.685 32.500 0.074 0.000 0.773 83 K HN 0.371 nan 8.250 nan 0.000 0.474 84 D N 0.970 121.399 120.400 0.049 0.000 2.084 84 D HA -0.095 4.546 4.640 0.001 0.000 0.199 84 D C 0.567 176.881 176.300 0.024 0.000 0.981 84 D CA 1.017 55.038 54.000 0.036 0.000 0.841 84 D CB -0.253 40.566 40.800 0.033 0.000 0.997 84 D HN 0.177 nan 8.370 nan 0.000 0.454 85 S N 0.865 116.575 115.700 0.018 0.000 2.489 85 S HA 0.131 4.602 4.470 0.001 0.000 0.277 85 S C 0.964 175.572 174.600 0.014 0.000 1.230 85 S CA -0.661 57.544 58.200 0.009 0.000 1.053 85 S CB 1.328 64.526 63.200 -0.004 0.000 0.955 85 S HN 0.285 nan 8.310 nan 0.000 0.488 86 E N 2.456 122.664 120.200 0.014 0.000 2.448 86 E HA -0.100 4.251 4.350 0.001 0.000 0.203 86 E C 0.751 177.366 176.600 0.025 0.000 1.046 86 E CA 0.557 56.968 56.400 0.018 0.000 0.871 86 E CB -0.577 29.132 29.700 0.015 0.000 0.790 86 E HN 0.837 nan 8.360 nan 0.000 0.545 87 A N 1.843 124.677 122.820 0.024 0.000 2.558 87 A HA -0.134 4.186 4.320 0.001 0.000 0.262 87 A C 0.861 178.484 177.584 0.065 0.000 1.049 87 A CA 0.280 52.339 52.037 0.037 0.000 0.804 87 A CB 0.135 19.148 19.000 0.022 0.000 0.957 87 A HN 0.262 nan 8.150 nan 0.000 0.520 88 Q N 1.583 121.430 119.800 0.079 0.000 2.319 88 Q HA -0.023 4.317 4.340 0.001 0.000 0.202 88 Q C 0.517 176.635 176.000 0.197 0.000 0.896 88 Q CA 0.364 56.232 55.803 0.109 0.000 0.942 88 Q CB 0.145 28.934 28.738 0.085 0.000 1.083 88 Q HN 1.016 nan 8.270 nan 0.000 0.510 89 N N -0.528 118.288 118.700 0.194 0.000 2.279 89 N HA 0.050 4.790 4.740 0.001 0.000 0.226 89 N C -0.441 175.278 175.510 0.349 0.000 1.126 89 N CA -0.042 53.156 53.050 0.247 0.000 0.846 89 N CB 0.689 39.236 38.487 0.099 0.000 1.050 89 N HN -0.195 nan 8.380 nan 0.000 0.502 90 V N 0.656 120.782 119.914 0.353 0.000 2.577 90 V HA 0.381 4.502 4.120 0.001 0.000 0.303 90 V C -0.657 175.606 176.094 0.281 0.000 1.042 90 V CA -0.799 61.696 62.300 0.326 0.000 0.872 90 V CB 2.173 34.098 31.823 0.170 0.000 0.998 90 V HN 0.030 nan 8.190 nan 0.000 0.423 91 K N 4.636 125.220 120.400 0.306 0.000 2.259 91 K HA 0.773 5.093 4.320 0.001 0.000 0.249 91 K C -1.222 175.485 176.600 0.178 0.000 0.942 91 K CA -0.629 55.772 56.287 0.190 0.000 0.816 91 K CB 2.793 35.388 32.500 0.157 0.000 1.155 91 K HN 0.489 nan 8.250 nan 0.000 0.428 92 L N 2.843 124.154 121.223 0.146 0.000 2.362 92 L HA 0.541 4.881 4.340 0.001 0.000 0.275 92 L C -0.674 176.281 176.870 0.142 0.000 0.998 92 L CA -0.739 54.186 54.840 0.140 0.000 0.820 92 L CB 1.340 43.472 42.059 0.122 0.000 1.270 92 L HN 0.270 nan 8.230 nan 0.000 0.415 93 L N 2.579 123.888 121.223 0.144 0.000 2.346 93 L HA 0.449 4.790 4.340 0.001 0.000 0.276 93 L C 0.120 177.060 176.870 0.116 0.000 1.006 93 L CA -0.459 54.465 54.840 0.140 0.000 0.817 93 L CB 1.871 44.020 42.059 0.149 0.000 1.272 93 L HN 0.613 nan 8.230 nan 0.000 0.421 94 N N 4.665 123.423 118.700 0.097 0.000 3.322 94 N HA 0.320 5.061 4.740 0.001 0.000 0.290 94 N C -0.865 174.677 175.510 0.053 0.000 1.297 94 N CA -0.195 52.898 53.050 0.072 0.000 1.167 94 N CB 0.287 38.814 38.487 0.066 0.000 1.434 94 N HN 0.601 nan 8.380 nan 0.000 0.526 95 I N -2.802 117.806 120.570 0.063 0.000 3.239 95 I HA 0.576 4.746 4.170 0.001 0.000 0.314 95 I C -0.687 175.465 176.117 0.057 0.000 1.126 95 I CA -1.085 60.249 61.300 0.057 0.000 0.973 95 I CB 1.683 39.730 38.000 0.078 0.000 1.252 95 I HN -0.146 nan 8.210 nan 0.000 0.463 96 D N 0.913 121.351 120.400 0.064 0.000 2.340 96 D HA 0.515 5.156 4.640 0.001 0.000 0.251 96 D C 0.814 177.206 176.300 0.155 0.000 1.080 96 D CA -0.079 53.971 54.000 0.084 0.000 0.971 96 D CB 2.196 43.043 40.800 0.077 0.000 1.137 96 D HN 0.718 nan 8.370 nan 0.000 0.475 97 A N 1.880 124.819 122.820 0.198 0.000 2.015 97 A HA -0.137 4.184 4.320 0.001 0.000 0.219 97 A C 1.537 179.348 177.584 0.378 0.000 1.163 97 A CA 1.155 53.371 52.037 0.299 0.000 0.646 97 A CB -0.153 18.990 19.000 0.239 0.000 0.806 97 A HN 0.554 nan 8.150 nan 0.000 0.448 98 D N -0.311 120.301 120.400 0.353 0.000 2.269 98 D HA -0.072 4.569 4.640 0.001 0.000 0.208 98 D C 1.593 177.997 176.300 0.174 0.000 0.963 98 D CA 1.714 55.876 54.000 0.269 0.000 0.864 98 D CB -0.160 40.774 40.800 0.223 0.000 0.936 98 D HN 0.607 nan 8.370 nan 0.000 0.505 99 T N -1.824 112.825 114.554 0.158 0.000 3.163 99 T HA 0.195 4.545 4.350 0.001 0.000 0.252 99 T C 2.030 176.803 174.700 0.122 0.000 1.056 99 T CA -0.191 61.977 62.100 0.113 0.000 0.947 99 T CB -0.101 68.815 68.868 0.081 0.000 1.016 99 T HN 0.039 nan 8.240 nan 0.000 0.554 100 L N 1.958 123.296 121.223 0.191 0.000 2.141 100 L HA -0.049 4.291 4.340 0.001 0.000 0.209 100 L C 3.046 180.063 176.870 0.245 0.000 1.094 100 L CA 1.607 56.609 54.840 0.269 0.000 0.763 100 L CB -0.841 41.448 42.059 0.384 0.000 0.908 100 L HN 0.495 nan 8.230 nan 0.000 0.437 101 T N -5.081 109.579 114.554 0.176 0.000 3.072 101 T HA -0.092 4.259 4.350 0.001 0.000 0.266 101 T C 1.194 175.951 174.700 0.094 0.000 1.127 101 T CA 0.779 62.962 62.100 0.137 0.000 1.107 101 T CB -0.190 68.731 68.868 0.088 0.000 0.910 101 T HN 0.185 nan 8.240 nan 0.000 0.513 102 D N 0.432 120.872 120.400 0.066 0.000 2.354 102 D HA 0.179 4.819 4.640 0.001 0.000 0.209 102 D C 1.824 178.126 176.300 0.005 0.000 1.015 102 D CA 0.209 54.228 54.000 0.033 0.000 0.867 102 D CB 0.551 41.365 40.800 0.025 0.000 0.933 102 D HN 0.363 nan 8.370 nan 0.000 0.520 103 V N -0.555 119.330 119.914 -0.048 0.000 3.212 103 V HA 0.192 4.312 4.120 0.001 0.000 0.244 103 V C 0.233 176.155 176.094 -0.286 0.000 1.151 103 V CA 0.486 62.659 62.300 -0.211 0.000 1.119 103 V CB 0.308 31.843 31.823 -0.480 0.000 0.838 103 V HN -0.077 nan 8.190 nan 0.000 0.470 104 F N -0.185 119.893 119.950 0.213 0.000 2.563 104 F HA 0.668 5.196 4.527 0.001 0.000 0.316 104 F C 0.079 175.955 175.800 0.128 0.000 1.076 104 F CA -0.920 57.190 58.000 0.183 0.000 0.921 104 F CB 1.718 40.767 39.000 0.082 0.000 1.209 104 F HN -0.200 nan 8.300 nan 0.000 0.462 105 E N 2.577 122.978 120.200 0.334 0.000 2.319 105 E HA 0.373 4.724 4.350 0.001 0.000 0.268 105 E C -2.594 174.089 176.600 0.138 0.000 1.050 105 E CA -2.247 54.267 56.400 0.190 0.000 0.878 105 E CB 0.851 30.651 29.700 0.167 0.000 1.066 105 E HN 0.104 nan 8.360 nan 0.000 0.406 106 P HA 0.103 nan 4.420 nan 0.000 0.262 106 P C 0.025 177.324 177.300 -0.002 0.000 1.199 106 P CA 1.200 64.311 63.100 0.019 0.000 0.763 106 P CB 0.627 32.328 31.700 0.002 0.000 0.790 107 G N 2.986 111.759 108.800 -0.045 0.000 2.175 107 G HA2 -0.287 3.673 3.960 0.001 0.000 0.244 107 G HA3 -0.287 3.673 3.960 0.001 0.000 0.244 107 G C 1.023 175.900 174.900 -0.039 0.000 0.982 107 G CA 0.225 45.290 45.100 -0.060 0.000 0.641 107 G HN 0.536 nan 8.290 nan 0.000 0.527 108 E N -0.436 119.764 120.200 0.001 0.000 2.285 108 E HA 0.238 4.589 4.350 0.001 0.000 0.194 108 E C 0.759 177.294 176.600 -0.108 0.000 0.997 108 E CA 0.747 57.166 56.400 0.032 0.000 0.845 108 E CB 0.131 29.953 29.700 0.204 0.000 0.782 108 E HN 0.363 nan 8.360 nan 0.000 0.491 109 V N 1.107 120.886 119.914 -0.226 0.000 2.483 109 V HA 0.146 4.267 4.120 0.001 0.000 0.295 109 V C 0.314 176.269 176.094 -0.232 0.000 1.035 109 V CA -0.346 61.749 62.300 -0.342 0.000 0.896 109 V CB 1.740 33.246 31.823 -0.528 0.000 0.986 109 V HN -0.008 nan 8.190 nan 0.000 0.447 110 K N 2.071 122.358 120.400 -0.189 0.000 2.360 110 K HA 0.358 4.679 4.320 0.001 0.000 0.196 110 K C 0.488 176.897 176.600 -0.318 0.000 1.049 110 K CA 0.246 56.431 56.287 -0.170 0.000 1.049 110 K CB 0.458 32.935 32.500 -0.039 0.000 0.881 110 K HN 0.579 nan 8.250 nan 0.000 0.542 111 R N -0.413 119.832 120.500 -0.426 0.000 2.634 111 R HA 0.356 4.697 4.340 0.001 0.000 0.263 111 R C -2.085 173.929 176.300 -0.477 0.000 1.060 111 R CA -0.601 55.134 56.100 -0.607 0.000 0.898 111 R CB 1.700 31.289 30.300 -1.185 0.000 1.253 111 R HN -0.089 nan 8.270 nan 0.000 0.461 112 V N 4.511 124.140 119.914 -0.474 0.000 2.487 112 V HA 0.560 4.680 4.120 0.001 0.000 0.298 112 V C -1.683 174.194 176.094 -0.362 0.000 1.028 112 V CA -0.414 61.659 62.300 -0.378 0.000 0.860 112 V CB 1.431 32.927 31.823 -0.544 0.000 0.991 112 V HN 0.714 nan 8.190 nan 0.000 0.427 113 Y N 6.284 126.547 120.300 -0.063 0.000 2.330 113 Y HA 0.680 5.230 4.550 0.001 0.000 0.336 113 Y C 0.075 175.980 175.900 0.009 0.000 1.036 113 Y CA -0.620 57.502 58.100 0.037 0.000 1.125 113 Y CB 1.844 40.415 38.460 0.184 0.000 1.194 113 Y HN 0.500 nan 8.280 nan 0.000 0.469 114 L N 5.009 126.371 121.223 0.232 0.000 2.372 114 L HA 0.476 4.817 4.340 0.001 0.000 0.273 114 L C -0.975 176.035 176.870 0.233 0.000 0.989 114 L CA -0.618 54.375 54.840 0.255 0.000 0.841 114 L CB 1.116 43.381 42.059 0.343 0.000 1.225 114 L HN 0.640 nan 8.230 nan 0.000 0.414 115 N N 4.109 122.850 118.700 0.068 0.000 2.399 115 N HA 0.375 5.115 4.740 0.001 0.000 0.280 115 N C -0.258 175.339 175.510 0.144 0.000 1.008 115 N CA -0.557 52.454 53.050 -0.066 0.000 0.894 115 N CB 1.650 40.021 38.487 -0.194 0.000 1.273 115 N HN 0.480 nan 8.380 nan 0.000 0.486 116 F N -0.584 119.395 119.950 0.048 0.000 3.048 116 F HA -0.280 4.248 4.527 0.001 0.000 0.269 116 F C 0.625 176.467 175.800 0.069 0.000 0.960 116 F CA 0.196 58.229 58.000 0.054 0.000 0.909 116 F CB -2.185 36.835 39.000 0.033 0.000 0.837 116 F HN 0.203 nan 8.300 nan 0.000 0.768 117 S N -0.080 115.788 115.700 0.279 0.000 2.563 117 S HA 0.030 4.501 4.470 0.001 0.000 0.284 117 S C 0.453 175.153 174.600 0.166 0.000 1.331 117 S CA -0.740 57.605 58.200 0.242 0.000 1.047 117 S CB 0.380 63.765 63.200 0.307 0.000 0.859 117 S HN 0.171 nan 8.310 nan 0.000 0.514 118 D N 3.957 124.411 120.400 0.090 0.000 2.451 118 D HA 0.041 4.681 4.640 0.001 0.000 0.254 118 D C -0.984 175.296 176.300 -0.033 0.000 1.204 118 D CA -1.139 52.803 54.000 -0.098 0.000 0.896 118 D CB 0.596 41.269 40.800 -0.212 0.000 1.136 118 D HN 0.303 nan 8.370 nan 0.000 0.499 119 P HA -0.159 nan 4.420 nan 0.000 0.218 119 P C -0.016 177.339 177.300 0.092 0.000 1.149 119 P CA 0.357 63.474 63.100 0.029 0.000 0.817 119 P CB 0.028 31.733 31.700 0.008 0.000 0.785 120 W N -0.126 121.165 121.300 -0.016 0.000 6.905 120 W HA -0.124 4.537 4.660 0.001 0.000 0.419 120 W C -1.115 175.378 176.519 -0.044 0.000 1.653 120 W CA -0.245 57.086 57.345 -0.023 0.000 1.131 120 W CB -2.388 27.052 29.460 -0.034 0.000 2.876 120 W HN 0.265 nan 8.180 nan 0.000 1.563 121 P HA -0.203 nan 4.420 nan 0.000 0.218 121 P C 0.429 177.756 177.300 0.045 0.000 1.146 121 P CA 1.490 64.620 63.100 0.051 0.000 0.813 121 P CB 0.207 31.925 31.700 0.030 0.000 0.778 122 K N 0.776 121.234 120.400 0.096 0.000 2.412 122 K HA 0.035 4.355 4.320 0.001 0.000 0.281 122 K C 1.559 178.150 176.600 -0.015 0.000 1.027 122 K CA -0.306 56.008 56.287 0.046 0.000 0.989 122 K CB 0.635 33.180 32.500 0.075 0.000 0.935 122 K HN -0.089 nan 8.250 nan 0.000 0.475 123 K N 2.798 123.164 120.400 -0.056 0.000 2.113 123 K HA -0.230 4.091 4.320 0.001 0.000 0.208 123 K C 1.828 178.343 176.600 -0.141 0.000 1.047 123 K CA 1.705 57.939 56.287 -0.088 0.000 0.928 123 K CB -0.240 32.222 32.500 -0.063 0.000 0.716 123 K HN 0.635 nan 8.250 nan 0.000 0.446 124 R N 0.297 120.678 120.500 -0.198 0.000 2.189 124 R HA -0.073 4.267 4.340 0.001 0.000 0.223 124 R C 0.730 176.806 176.300 -0.373 0.000 1.092 124 R CA 1.434 57.348 56.100 -0.309 0.000 0.989 124 R CB -0.500 29.553 30.300 -0.413 0.000 0.876 124 R HN 0.387 nan 8.270 nan 0.000 0.457 125 H N -0.027 118.956 119.070 -0.146 0.000 2.488 125 H HA 0.156 4.712 4.556 0.001 0.000 0.294 125 H C 0.836 175.990 175.328 -0.289 0.000 1.088 125 H CA -0.349 55.552 56.048 -0.244 0.000 1.086 125 H CB 0.685 30.345 29.762 -0.169 0.000 1.569 125 H HN 0.383 nan 8.280 nan 0.000 0.548 126 E N 1.708 121.765 120.200 -0.238 0.000 2.106 126 E HA -0.164 4.186 4.350 0.001 0.000 0.192 126 E C 1.295 177.550 176.600 -0.576 0.000 0.984 126 E CA 0.873 57.042 56.400 -0.385 0.000 0.806 126 E CB 0.248 29.726 29.700 -0.371 0.000 0.750 126 E HN 0.437 nan 8.360 nan 0.000 0.458 127 K N 0.058 120.038 120.400 -0.699 0.000 2.281 127 K HA -0.111 4.209 4.320 0.001 0.000 0.203 127 K C 2.104 178.538 176.600 -0.278 0.000 1.046 127 K CA 0.953 56.752 56.287 -0.814 0.000 0.938 127 K CB -0.009 32.167 32.500 -0.540 0.000 0.737 127 K HN 0.093 nan 8.250 nan 0.000 0.458 128 R N 0.638 120.951 120.500 -0.313 0.000 2.246 128 R HA 0.064 4.404 4.340 0.001 0.000 0.199 128 R C 0.279 176.509 176.300 -0.116 0.000 0.984 128 R CA 0.072 55.965 56.100 -0.345 0.000 1.015 128 R CB 0.142 29.738 30.300 -1.173 0.000 0.930 128 R HN 0.072 nan 8.270 nan 0.000 0.475 129 R N 1.444 121.958 120.500 0.023 0.000 2.449 129 R HA 0.028 4.369 4.340 0.001 0.000 0.296 129 R C 0.947 177.360 176.300 0.189 0.000 1.047 129 R CA -0.103 56.098 56.100 0.169 0.000 1.018 129 R CB 0.462 30.831 30.300 0.116 0.000 0.962 129 R HN 0.100 nan 8.270 nan 0.000 0.428 130 L N 2.158 123.403 121.223 0.036 0.000 2.642 130 L HA -0.117 4.224 4.340 0.001 0.000 0.236 130 L C 1.628 178.619 176.870 0.201 0.000 1.169 130 L CA 1.150 55.952 54.840 -0.064 0.000 0.851 130 L CB -0.375 41.661 42.059 -0.039 0.000 0.968 130 L HN 0.807 nan 8.230 nan 0.000 0.453 131 T N -5.520 109.145 114.554 0.184 0.000 3.054 131 T HA 0.026 4.377 4.350 0.001 0.000 0.255 131 T C 0.332 175.162 174.700 0.217 0.000 1.035 131 T CA -0.358 61.813 62.100 0.119 0.000 0.941 131 T CB -0.222 68.475 68.868 -0.285 0.000 1.026 131 T HN 0.081 nan 8.240 nan 0.000 0.533 132 Y N 3.248 123.713 120.300 0.276 0.000 2.457 132 Y HA 0.343 4.893 4.550 0.001 0.000 0.341 132 Y C 1.786 177.761 175.900 0.125 0.000 1.240 132 Y CA -0.315 57.950 58.100 0.274 0.000 1.437 132 Y CB 1.068 39.704 38.460 0.294 0.000 1.328 132 Y HN 0.184 nan 8.280 nan 0.000 0.588 133 S N 2.655 118.002 115.700 -0.588 0.000 2.392 133 S HA -0.341 4.130 4.470 0.001 0.000 0.232 133 S C 2.001 176.338 174.600 -0.438 0.000 1.041 133 S CA 1.896 59.791 58.200 -0.508 0.000 1.026 133 S CB -0.909 62.049 63.200 -0.403 0.000 0.845 133 S HN 0.959 nan 8.310 nan 0.000 0.465 134 H N 0.782 119.470 119.070 -0.636 0.000 2.353 134 H HA -0.066 4.491 4.556 0.001 0.000 0.300 134 H C 1.565 176.585 175.328 -0.512 0.000 1.090 134 H CA 1.927 57.705 56.048 -0.449 0.000 1.327 134 H CB -0.330 29.205 29.762 -0.378 0.000 1.383 134 H HN 0.555 nan 8.280 nan 0.000 0.508 135 F N -0.167 119.725 119.950 -0.096 0.000 2.367 135 F HA -0.070 4.458 4.527 0.001 0.000 0.298 135 F C 2.371 177.596 175.800 -0.958 0.000 1.094 135 F CA 0.064 57.798 58.000 -0.442 0.000 1.409 135 F CB -0.273 38.565 39.000 -0.269 0.000 1.064 135 F HN 0.113 nan 8.300 nan 0.000 0.528 136 L N 0.296 121.239 121.223 -0.467 0.000 2.201 136 L HA -0.131 4.209 4.340 0.001 0.000 0.212 136 L C 2.316 178.966 176.870 -0.366 0.000 1.105 136 L CA 1.504 56.058 54.840 -0.477 0.000 0.775 136 L CB -0.986 40.566 42.059 -0.846 0.000 0.913 136 L HN 0.072 nan 8.230 nan 0.000 0.440 137 K N -0.869 119.344 120.400 -0.313 0.000 2.076 137 K HA -0.115 4.205 4.320 0.001 0.000 0.204 137 K C 2.002 178.545 176.600 -0.095 0.000 1.051 137 K CA 0.704 56.958 56.287 -0.054 0.000 0.949 137 K CB 0.213 32.656 32.500 -0.095 0.000 0.726 137 K HN 0.021 nan 8.250 nan 0.000 0.443 138 K N 0.147 120.405 120.400 -0.237 0.000 2.097 138 K HA -0.143 4.178 4.320 0.001 0.000 0.205 138 K C 2.041 178.664 176.600 0.038 0.000 1.050 138 K CA 1.484 57.699 56.287 -0.119 0.000 0.938 138 K CB -0.453 31.989 32.500 -0.096 0.000 0.718 138 K HN 0.419 nan 8.250 nan 0.000 0.442 139 Y N 0.993 121.346 120.300 0.089 0.000 2.242 139 Y HA -0.133 4.417 4.550 0.001 0.000 0.291 139 Y C 2.612 178.453 175.900 -0.099 0.000 1.137 139 Y CA 0.613 58.740 58.100 0.046 0.000 1.181 139 Y CB -0.013 38.529 38.460 0.137 0.000 0.989 139 Y HN 0.234 nan 8.280 nan 0.000 0.527 140 E N 1.091 121.336 120.200 0.075 0.000 2.106 140 E HA -0.205 4.146 4.350 0.001 0.000 0.192 140 E C 1.512 178.030 176.600 -0.137 0.000 0.984 140 E CA 1.031 57.326 56.400 -0.176 0.000 0.806 140 E CB 0.015 29.817 29.700 0.170 0.000 0.750 140 E HN 0.536 nan 8.360 nan 0.000 0.458 141 E N -0.209 119.977 120.200 -0.023 0.000 2.338 141 E HA -0.129 4.222 4.350 0.001 0.000 0.197 141 E C 1.864 178.471 176.600 0.012 0.000 1.007 141 E CA 1.032 57.428 56.400 -0.007 0.000 0.849 141 E CB 0.408 30.115 29.700 0.011 0.000 0.774 141 E HN 0.319 nan 8.360 nan 0.000 0.506 142 V N -3.363 116.558 119.914 0.011 0.000 3.621 142 V HA 0.177 4.297 4.120 0.001 0.000 0.263 142 V C 1.535 177.573 176.094 -0.093 0.000 1.272 142 V CA 0.340 62.657 62.300 0.028 0.000 1.080 142 V CB 0.191 32.079 31.823 0.109 0.000 0.816 142 V HN 0.122 nan 8.190 nan 0.000 0.451 143 M N 0.394 119.882 119.600 -0.186 0.000 2.379 143 M HA 0.511 4.991 4.480 0.001 0.000 0.265 143 M C 1.464 177.577 176.300 -0.312 0.000 1.095 143 M CA 0.867 55.999 55.300 -0.280 0.000 1.075 143 M CB 0.908 33.269 32.600 -0.397 0.000 1.443 143 M HN 0.616 nan 8.290 nan 0.000 0.519 144 G N 2.168 110.782 108.800 -0.309 0.000 2.531 144 G HA2 -0.331 3.630 3.960 0.001 0.000 0.274 144 G HA3 -0.331 3.630 3.960 0.001 0.000 0.274 144 G C 0.233 174.849 174.900 -0.473 0.000 1.159 144 G CA 0.445 45.379 45.100 -0.277 0.000 0.969 144 G HN 0.376 nan 8.290 nan 0.000 0.554 145 K N 0.825 121.034 120.400 -0.319 0.000 2.402 145 K HA 0.442 4.763 4.320 0.001 0.000 0.204 145 K C 1.890 178.409 176.600 -0.134 0.000 1.056 145 K CA 0.907 57.029 56.287 -0.276 0.000 1.069 145 K CB 0.797 33.266 32.500 -0.053 0.000 0.888 145 K HN 0.711 nan 8.250 nan 0.000 0.546 146 G N 0.062 108.765 108.800 -0.162 0.000 3.189 146 G HA2 0.167 4.127 3.960 0.001 0.000 0.225 146 G HA3 0.167 4.127 3.960 0.001 0.000 0.225 146 G C 0.495 175.341 174.900 -0.089 0.000 1.159 146 G CA -0.005 45.045 45.100 -0.083 0.000 0.763 146 G HN 0.275 nan 8.290 nan 0.000 0.549 147 G N -0.178 108.523 108.800 -0.165 0.000 2.642 147 G HA2 0.580 4.540 3.960 0.001 0.000 0.291 147 G HA3 0.580 4.540 3.960 0.001 0.000 0.291 147 G C -0.395 174.525 174.900 0.034 0.000 1.345 147 G CA 0.121 45.135 45.100 -0.143 0.000 1.043 147 G HN 0.770 nan 8.290 nan 0.000 0.528 148 S N -1.747 113.947 115.700 -0.010 0.000 2.579 148 S HA 0.687 5.158 4.470 0.001 0.000 0.272 148 S C -1.093 173.503 174.600 -0.007 0.000 1.141 148 S CA -0.808 57.448 58.200 0.092 0.000 0.843 148 S CB 1.696 64.936 63.200 0.065 0.000 1.122 148 S HN 0.559 nan 8.310 nan 0.000 0.468 149 I N 2.048 122.624 120.570 0.010 0.000 2.389 149 I HA 0.379 4.549 4.170 0.001 0.000 0.288 149 I C -0.378 175.751 176.117 0.020 0.000 0.999 149 I CA -0.522 60.722 61.300 -0.094 0.000 1.129 149 I CB 1.328 39.217 38.000 -0.185 0.000 1.288 149 I HN 0.658 nan 8.210 nan 0.000 0.444 150 H N 6.694 125.624 119.070 -0.234 0.000 2.581 150 H HA 0.362 4.918 4.556 0.001 0.000 0.308 150 H C -1.363 174.057 175.328 0.154 0.000 1.040 150 H CA -0.516 55.481 56.048 -0.084 0.000 1.231 150 H CB 1.908 31.527 29.762 -0.237 0.000 1.396 150 H HN 0.496 nan 8.280 nan 0.000 0.467 151 F N 4.718 124.764 119.950 0.159 0.000 2.507 151 F HA 0.357 4.884 4.527 0.001 0.000 0.325 151 F C -1.099 174.826 175.800 0.208 0.000 1.116 151 F CA -0.923 57.199 58.000 0.204 0.000 0.930 151 F CB 1.249 40.450 39.000 0.336 0.000 1.146 151 F HN 0.434 nan 8.300 nan 0.000 0.447 152 K N 3.922 124.037 120.400 -0.475 0.000 2.468 152 K HA 0.733 5.054 4.320 0.001 0.000 0.252 152 K C -1.626 174.311 176.600 -1.106 0.000 0.932 152 K CA -0.702 55.175 56.287 -0.683 0.000 0.794 152 K CB 2.311 34.575 32.500 -0.394 0.000 1.241 152 K HN 0.644 nan 8.250 nan 0.000 0.428 153 T N -0.124 113.856 114.554 -0.957 0.000 2.769 153 T HA 0.196 4.546 4.350 0.001 0.000 0.306 153 T C -0.995 173.566 174.700 -0.231 0.000 1.400 153 T CA -0.459 61.198 62.100 -0.739 0.000 1.007 153 T CB 1.469 70.129 68.868 -0.347 0.000 1.392 153 T HN 0.829 nan 8.240 nan 0.000 0.500 154 D N 0.871 121.369 120.400 0.164 0.000 2.407 154 D HA 0.051 4.691 4.640 0.001 0.000 0.208 154 D C 0.303 176.792 176.300 0.315 0.000 1.083 154 D CA -0.222 53.938 54.000 0.267 0.000 0.844 154 D CB 0.030 41.103 40.800 0.454 0.000 0.967 154 D HN 0.374 nan 8.370 nan 0.000 0.506 155 N N 1.814 120.685 118.700 0.285 0.000 2.415 155 N HA 0.034 4.775 4.740 0.001 0.000 0.246 155 N C 0.984 176.640 175.510 0.243 0.000 1.078 155 N CA -0.197 52.997 53.050 0.240 0.000 0.942 155 N CB 1.089 39.687 38.487 0.185 0.000 1.140 155 N HN 0.045 nan 8.380 nan 0.000 0.501 156 R N 2.791 123.420 120.500 0.215 0.000 2.080 156 R HA -0.132 4.208 4.340 0.001 0.000 0.236 156 R C 1.728 178.057 176.300 0.049 0.000 1.137 156 R CA 1.991 58.115 56.100 0.040 0.000 0.943 156 R CB -0.580 29.776 30.300 0.093 0.000 0.846 156 R HN 0.685 nan 8.270 nan 0.000 0.431 157 G N 1.099 109.955 108.800 0.094 0.000 2.446 157 G HA2 -0.275 3.686 3.960 0.001 0.000 0.217 157 G HA3 -0.275 3.686 3.960 0.001 0.000 0.217 157 G C 1.365 176.356 174.900 0.152 0.000 1.168 157 G CA 0.628 45.787 45.100 0.099 0.000 0.771 157 G HN 0.286 nan 8.290 nan 0.000 0.551 158 L N -0.711 120.629 121.223 0.195 0.000 2.056 158 L HA 0.181 4.521 4.340 0.001 0.000 0.207 158 L C 2.436 179.513 176.870 0.346 0.000 1.078 158 L CA 1.501 56.509 54.840 0.280 0.000 0.749 158 L CB -0.574 41.678 42.059 0.322 0.000 0.901 158 L HN 0.189 nan 8.230 nan 0.000 0.433 159 F N 0.560 120.599 119.950 0.148 0.000 2.146 159 F HA -0.170 4.357 4.527 0.001 0.000 0.298 159 F C 2.354 178.147 175.800 -0.011 0.000 1.096 159 F CA 1.831 59.894 58.000 0.106 0.000 1.275 159 F CB -0.130 38.779 39.000 -0.152 0.000 1.008 159 F HN 0.210 nan 8.300 nan 0.000 0.480 160 E N -1.253 118.968 120.200 0.035 0.000 2.077 160 E HA -0.286 4.064 4.350 0.001 0.000 0.193 160 E C 2.003 178.540 176.600 -0.104 0.000 0.989 160 E CA 1.594 57.961 56.400 -0.054 0.000 0.800 160 E CB -0.517 29.187 29.700 0.007 0.000 0.746 160 E HN 0.593 nan 8.360 nan 0.000 0.452 161 Y N 1.439 121.672 120.300 -0.111 0.000 2.145 161 Y HA -0.235 4.316 4.550 0.001 0.000 0.286 161 Y C 2.382 178.116 175.900 -0.276 0.000 1.145 161 Y CA 1.772 59.795 58.100 -0.128 0.000 1.148 161 Y CB -0.329 38.097 38.460 -0.055 0.000 0.981 161 Y HN -0.103 nan 8.280 nan 0.000 0.507 162 S N 0.828 116.237 115.700 -0.486 0.000 2.370 162 S HA -0.212 4.259 4.470 0.001 0.000 0.226 162 S C 2.072 175.889 174.600 -1.306 0.000 1.033 162 S CA 1.699 59.297 58.200 -1.004 0.000 1.011 162 S CB -0.664 62.038 63.200 -0.830 0.000 0.852 162 S HN 0.487 nan 8.310 nan 0.000 0.457 163 L N 0.942 121.681 121.223 -0.806 0.000 2.083 163 L HA -0.127 4.214 4.340 0.001 0.000 0.209 163 L C 2.443 179.101 176.870 -0.353 0.000 1.083 163 L CA 1.261 55.809 54.840 -0.486 0.000 0.752 163 L CB -0.406 41.423 42.059 -0.383 0.000 0.899 163 L HN 0.279 nan 8.230 nan 0.000 0.433 164 K N -0.920 119.239 120.400 -0.401 0.000 2.103 164 K HA -0.118 4.203 4.320 0.001 0.000 0.204 164 K C 2.383 178.772 176.600 -0.351 0.000 1.052 164 K CA 1.312 57.416 56.287 -0.306 0.000 0.945 164 K CB -0.120 32.219 32.500 -0.267 0.000 0.722 164 K HN 0.084 nan 8.250 nan 0.000 0.443 165 S N 0.303 115.639 115.700 -0.607 0.000 2.368 165 S HA -0.095 4.375 4.470 0.001 0.000 0.224 165 S C 1.737 176.201 174.600 -0.226 0.000 1.029 165 S CA 0.934 58.819 58.200 -0.526 0.000 0.988 165 S CB -0.169 62.535 63.200 -0.826 0.000 0.838 165 S HN 0.145 nan 8.310 nan 0.000 0.462 166 F N 1.618 121.413 119.950 -0.258 0.000 2.134 166 F HA 0.053 4.580 4.527 0.001 0.000 0.299 166 F C 2.999 178.707 175.800 -0.154 0.000 1.097 166 F CA 0.894 58.766 58.000 -0.212 0.000 1.264 166 F CB -1.456 37.411 39.000 -0.222 0.000 1.001 166 F HN 0.238 nan 8.300 nan 0.000 0.479 167 S N -0.600 115.121 115.700 0.035 0.000 2.355 167 S HA -0.205 4.265 4.470 0.001 0.000 0.222 167 S C 2.141 176.723 174.600 -0.030 0.000 1.031 167 S CA 1.355 59.544 58.200 -0.017 0.000 0.993 167 S CB -0.326 62.845 63.200 -0.049 0.000 0.859 167 S HN 0.471 nan 8.310 nan 0.000 0.453 168 E N -0.965 119.210 120.200 -0.041 0.000 2.110 168 E HA -0.202 4.149 4.350 0.001 0.000 0.193 168 E C 1.757 178.349 176.600 -0.013 0.000 0.988 168 E CA 1.282 57.661 56.400 -0.036 0.000 0.804 168 E CB -0.285 29.386 29.700 -0.048 0.000 0.745 168 E HN 0.757 nan 8.360 nan 0.000 0.458 169 Y N -0.575 119.656 120.300 -0.114 0.000 2.352 169 Y HA -0.038 4.512 4.550 0.001 0.000 0.292 169 Y C 1.283 177.098 175.900 -0.142 0.000 1.136 169 Y CA 1.456 59.482 58.100 -0.123 0.000 1.227 169 Y CB 0.470 38.851 38.460 -0.131 0.000 0.991 169 Y HN 0.215 nan 8.280 nan 0.000 0.545 170 G N -0.022 108.733 108.800 -0.075 0.000 2.138 170 G HA2 -0.216 3.744 3.960 0.001 0.000 0.193 170 G HA3 -0.216 3.744 3.960 0.001 0.000 0.193 170 G C -0.178 174.627 174.900 -0.158 0.000 0.998 170 G CA 0.033 45.053 45.100 -0.133 0.000 0.668 170 G HN 0.245 nan 8.290 nan 0.000 0.516 171 L N 0.210 121.331 121.223 -0.170 0.000 2.453 171 L HA 0.557 4.897 4.340 0.001 0.000 0.261 171 L C 1.004 177.769 176.870 -0.174 0.000 1.179 171 L CA -0.725 53.938 54.840 -0.295 0.000 0.813 171 L CB 1.012 42.804 42.059 -0.445 0.000 1.110 171 L HN 0.092 nan 8.230 nan 0.000 0.466 172 L N 2.994 124.118 121.223 -0.166 0.000 2.272 172 L HA 0.313 4.654 4.340 0.001 0.000 0.289 172 L C -0.582 176.236 176.870 -0.087 0.000 1.032 172 L CA -0.831 53.956 54.840 -0.088 0.000 0.810 172 L CB 1.587 43.618 42.059 -0.046 0.000 1.205 172 L HN 0.426 nan 8.230 nan 0.000 0.422 173 L N 5.018 126.211 121.223 -0.050 0.000 2.295 173 L HA 0.190 4.530 4.340 0.001 0.000 0.288 173 L C 1.175 178.049 176.870 0.006 0.000 1.079 173 L CA 0.338 55.164 54.840 -0.023 0.000 0.830 173 L CB 1.068 43.133 42.059 0.009 0.000 1.200 173 L HN 0.739 nan 8.230 nan 0.000 0.438 174 T N 1.761 116.328 114.554 0.021 0.000 3.037 174 T HA 0.146 4.496 4.350 0.001 0.000 0.251 174 T C 0.106 174.883 174.700 0.127 0.000 1.079 174 T CA 0.266 62.399 62.100 0.055 0.000 1.067 174 T CB -0.181 68.716 68.868 0.047 0.000 0.948 174 T HN 0.438 nan 8.240 nan 0.000 0.496 175 Y N 0.020 120.308 120.300 -0.021 0.000 2.482 175 Y HA 0.579 5.129 4.550 0.001 0.000 0.334 175 Y C -2.066 173.862 175.900 0.047 0.000 1.091 175 Y CA -1.306 56.793 58.100 -0.002 0.000 1.027 175 Y CB 2.154 40.589 38.460 -0.043 0.000 1.306 175 Y HN 0.008 nan 8.280 nan 0.000 0.446 176 V N 5.166 124.863 119.914 -0.361 0.000 2.752 176 V HA 0.662 4.783 4.120 0.001 0.000 0.302 176 V C -1.849 174.031 176.094 -0.357 0.000 1.133 176 V CA -0.082 62.141 62.300 -0.129 0.000 0.919 176 V CB 1.977 33.845 31.823 0.076 0.000 1.026 176 V HN 0.811 nan 8.190 nan 0.000 0.429 177 S N 5.808 121.414 115.700 -0.157 0.000 2.561 177 S HA 0.612 5.082 4.470 0.001 0.000 0.303 177 S C 0.109 174.688 174.600 -0.034 0.000 1.110 177 S CA -0.626 57.493 58.200 -0.135 0.000 1.034 177 S CB 1.592 64.753 63.200 -0.065 0.000 1.010 177 S HN 0.751 nan 8.310 nan 0.000 0.482 178 L N 3.108 124.330 121.223 -0.003 0.000 2.628 178 L HA 0.466 4.806 4.340 0.001 0.000 0.229 178 L C 0.035 176.848 176.870 -0.094 0.000 1.137 178 L CA 0.144 55.036 54.840 0.088 0.000 0.909 178 L CB 0.129 42.284 42.059 0.159 0.000 1.137 178 L HN 0.551 nan 8.230 nan 0.000 0.470 179 D N -0.355 119.951 120.400 -0.156 0.000 2.881 179 D HA 0.041 4.681 4.640 0.001 0.000 0.238 179 D C 0.441 176.659 176.300 -0.137 0.000 1.368 179 D CA -0.257 53.622 54.000 -0.203 0.000 0.871 179 D CB 0.531 41.260 40.800 -0.119 0.000 1.516 179 D HN -0.125 nan 8.370 nan 0.000 0.544 180 L N 2.588 123.703 121.223 -0.180 0.000 2.043 180 L HA -0.142 4.198 4.340 0.001 0.000 0.212 180 L C 1.789 178.688 176.870 0.048 0.000 1.075 180 L CA 2.067 56.868 54.840 -0.066 0.000 0.752 180 L CB -0.453 41.544 42.059 -0.104 0.000 0.891 180 L HN 0.434 nan 8.230 nan 0.000 0.432 181 H N -0.149 118.877 119.070 -0.073 0.000 2.421 181 H HA -0.042 4.515 4.556 0.001 0.000 0.298 181 H C 1.018 176.314 175.328 -0.054 0.000 1.087 181 H CA 1.334 57.339 56.048 -0.071 0.000 1.330 181 H CB -0.669 29.023 29.762 -0.117 0.000 1.388 181 H HN 0.670 nan 8.280 nan 0.000 0.526 182 N N -0.257 118.482 118.700 0.065 0.000 2.538 182 N HA 0.168 4.908 4.740 0.001 0.000 0.291 182 N C -0.484 175.039 175.510 0.022 0.000 1.323 182 N CA -0.267 52.798 53.050 0.026 0.000 0.934 182 N CB 1.020 39.509 38.487 0.004 0.000 1.255 182 N HN -0.110 nan 8.380 nan 0.000 0.509 183 S N -0.584 115.141 115.700 0.042 0.000 2.894 183 S HA 0.395 4.865 4.470 0.001 0.000 0.298 183 S C -0.503 174.138 174.600 0.069 0.000 1.054 183 S CA -0.967 57.262 58.200 0.048 0.000 0.903 183 S CB 0.342 63.578 63.200 0.060 0.000 1.356 183 S HN 0.234 nan 8.310 nan 0.000 0.626 184 N N 2.190 120.949 118.700 0.098 0.000 2.406 184 N HA 0.262 5.002 4.740 0.001 0.000 0.251 184 N C -1.060 174.513 175.510 0.106 0.000 1.069 184 N CA 0.086 53.194 53.050 0.097 0.000 0.947 184 N CB 0.198 38.752 38.487 0.113 0.000 1.111 184 N HN 0.367 nan 8.380 nan 0.000 0.497 185 L N 3.164 124.432 121.223 0.076 0.000 2.423 185 L HA 0.122 4.463 4.340 0.001 0.000 0.249 185 L C 1.613 178.516 176.870 0.054 0.000 1.276 185 L CA -0.279 54.603 54.840 0.071 0.000 1.199 185 L CB 0.093 42.180 42.059 0.047 0.000 1.407 185 L HN 0.321 nan 8.230 nan 0.000 0.410 186 E N 2.043 122.279 120.200 0.059 0.000 2.147 186 E HA -0.172 4.179 4.350 0.001 0.000 0.199 186 E C 1.301 177.923 176.600 0.037 0.000 1.005 186 E CA 1.213 57.641 56.400 0.046 0.000 0.810 186 E CB 0.169 29.893 29.700 0.040 0.000 0.736 186 E HN 0.775 nan 8.360 nan 0.000 0.460 187 G N 1.733 110.558 108.800 0.040 0.000 3.181 187 G HA2 -0.090 3.870 3.960 0.001 0.000 0.230 187 G HA3 -0.090 3.870 3.960 0.001 0.000 0.230 187 G C -0.656 174.264 174.900 0.034 0.000 2.154 187 G CA -0.270 44.846 45.100 0.026 0.000 1.020 187 G HN 0.296 nan 8.290 nan 0.000 0.494 188 N N 0.075 118.813 118.700 0.063 0.000 2.472 188 N HA 0.629 5.369 4.740 0.001 0.000 0.277 188 N C -0.146 175.418 175.510 0.089 0.000 1.081 188 N CA -0.647 52.467 53.050 0.105 0.000 0.973 188 N CB 1.406 39.989 38.487 0.160 0.000 1.105 188 N HN 0.019 nan 8.380 nan 0.000 0.470 189 I N 1.990 122.601 120.570 0.068 0.000 2.365 189 I HA 0.196 4.366 4.170 0.001 0.000 0.291 189 I C 0.456 176.725 176.117 0.253 0.000 1.004 189 I CA -0.327 60.993 61.300 0.033 0.000 1.311 189 I CB 1.229 39.094 38.000 -0.225 0.000 1.401 189 I HN 0.564 nan 8.210 nan 0.000 0.491 190 M N 4.611 124.331 119.600 0.200 0.000 2.288 190 M HA 0.324 4.804 4.480 0.001 0.000 0.334 190 M C 0.593 177.051 176.300 0.264 0.000 1.150 190 M CA -0.547 54.905 55.300 0.253 0.000 1.118 190 M CB 1.182 33.872 32.600 0.149 0.000 1.501 190 M HN 0.730 nan 8.290 nan 0.000 0.462 191 T N -1.409 113.309 114.554 0.272 0.000 2.814 191 T HA 0.245 4.595 4.350 0.001 0.000 0.284 191 T C 0.761 175.522 174.700 0.103 0.000 0.998 191 T CA -0.625 61.600 62.100 0.208 0.000 0.935 191 T CB 0.701 69.678 68.868 0.183 0.000 1.167 191 T HN 0.627 nan 8.240 nan 0.000 0.545 192 E N -0.532 119.718 120.200 0.084 0.000 2.106 192 E HA -0.016 4.334 4.350 0.001 0.000 0.192 192 E C 1.619 178.253 176.600 0.057 0.000 0.984 192 E CA 1.009 57.446 56.400 0.060 0.000 0.806 192 E CB -0.530 29.205 29.700 0.058 0.000 0.750 192 E HN 0.697 nan 8.360 nan 0.000 0.458 193 Y N 1.316 121.533 120.300 -0.139 0.000 2.263 193 Y HA -0.082 4.468 4.550 0.001 0.000 0.292 193 Y C 2.131 177.966 175.900 -0.108 0.000 1.130 193 Y CA 1.561 59.537 58.100 -0.206 0.000 1.179 193 Y CB 0.131 38.343 38.460 -0.414 0.000 0.998 193 Y HN 0.040 nan 8.280 nan 0.000 0.532 194 E N 0.003 120.086 120.200 -0.195 0.000 2.072 194 E HA -0.209 4.141 4.350 0.001 0.000 0.190 194 E C 1.761 178.348 176.600 -0.022 0.000 0.982 194 E CA 1.070 57.426 56.400 -0.073 0.000 0.803 194 E CB -0.106 29.653 29.700 0.098 0.000 0.755 194 E HN 0.567 nan 8.360 nan 0.000 0.453 195 E N -0.063 120.132 120.200 -0.009 0.000 2.502 195 E HA -0.086 4.265 4.350 0.001 0.000 0.194 195 E C 1.626 178.200 176.600 -0.045 0.000 1.062 195 E CA 0.196 56.579 56.400 -0.029 0.000 0.867 195 E CB 0.283 29.981 29.700 -0.004 0.000 0.888 195 E HN 0.058 nan 8.360 nan 0.000 0.510 196 K N 0.050 120.428 120.400 -0.036 0.000 2.172 196 K HA 0.008 4.328 4.320 0.001 0.000 0.203 196 K C 0.645 177.241 176.600 -0.007 0.000 1.040 196 K CA 0.084 56.360 56.287 -0.019 0.000 0.974 196 K CB 0.092 32.592 32.500 0.000 0.000 0.857 196 K HN 0.022 nan 8.250 nan 0.000 0.464 197 F N 2.389 122.182 119.950 -0.261 0.000 2.370 197 F HA 0.316 4.844 4.527 0.001 0.000 0.319 197 F C 0.036 175.745 175.800 -0.152 0.000 1.129 197 F CA -1.039 56.817 58.000 -0.239 0.000 1.109 197 F CB 0.312 39.086 39.000 -0.377 0.000 1.262 197 F HN 0.140 nan 8.300 nan 0.000 0.534 198 S N 1.207 116.672 115.700 -0.392 0.000 2.890 198 S HA 0.031 4.501 4.470 0.001 0.000 0.349 198 S C 0.580 174.906 174.600 -0.457 0.000 1.211 198 S CA -0.121 57.841 58.200 -0.397 0.000 0.988 198 S CB -0.290 62.774 63.200 -0.227 0.000 0.666 198 S HN 1.508 nan 8.310 nan 0.000 0.472 199 A N 3.091 125.763 122.820 -0.246 0.000 2.167 199 A HA 0.465 4.785 4.320 0.001 0.000 0.208 199 A C 1.249 178.774 177.584 -0.098 0.000 1.198 199 A CA -0.037 51.891 52.037 -0.182 0.000 0.863 199 A CB 0.067 18.929 19.000 -0.231 0.000 0.904 199 A HN 0.832 nan 8.150 nan 0.000 0.484 200 L N -0.514 120.646 121.223 -0.105 0.000 3.193 200 L HA 0.386 4.726 4.340 0.001 0.000 0.305 200 L C 1.004 177.836 176.870 -0.063 0.000 1.299 200 L CA -0.035 54.764 54.840 -0.070 0.000 0.904 200 L CB 0.907 42.931 42.059 -0.058 0.000 1.331 200 L HN 0.402 nan 8.230 nan 0.000 0.588 201 G N -0.736 108.014 108.800 -0.083 0.000 2.543 201 G HA2 0.176 4.136 3.960 0.001 0.000 0.202 201 G HA3 0.176 4.136 3.960 0.001 0.000 0.202 201 G C -0.342 174.545 174.900 -0.021 0.000 1.897 201 G CA -0.037 45.038 45.100 -0.041 0.000 0.726 201 G HN 0.146 nan 8.290 nan 0.000 0.804 202 Q N 2.180 121.995 119.800 0.024 0.000 2.267 202 Q HA 0.410 4.750 4.340 0.001 0.000 0.255 202 Q C -2.269 173.704 176.000 -0.045 0.000 0.923 202 Q CA -1.643 54.206 55.803 0.076 0.000 0.925 202 Q CB 1.734 30.636 28.738 0.274 0.000 1.195 202 Q HN 0.286 nan 8.270 nan 0.000 0.417 203 P HA 0.112 nan 4.420 nan 0.000 0.271 203 P C -0.792 176.141 177.300 -0.611 0.000 1.216 203 P CA 0.045 62.910 63.100 -0.392 0.000 0.776 203 P CB 0.855 32.288 31.700 -0.446 0.000 0.881 204 I N 3.236 123.438 120.570 -0.614 0.000 2.354 204 I HA 0.249 4.419 4.170 0.001 0.000 0.292 204 I C 0.007 175.700 176.117 -0.706 0.000 0.989 204 I CA -0.915 60.050 61.300 -0.558 0.000 1.188 204 I CB 0.679 38.438 38.000 -0.402 0.000 1.342 204 I HN 0.288 nan 8.210 nan 0.000 0.457 205 Y N 5.605 125.604 120.300 -0.501 0.000 2.334 205 Y HA 0.639 5.190 4.550 0.001 0.000 0.328 205 Y C 0.249 175.692 175.900 -0.762 0.000 1.130 205 Y CA -0.602 56.982 58.100 -0.860 0.000 1.163 205 Y CB 1.214 38.671 38.460 -1.672 0.000 1.207 205 Y HN 0.450 nan 8.280 nan 0.000 0.471 206 R N 1.595 121.927 120.500 -0.281 0.000 2.604 206 R HA 0.866 5.207 4.340 0.001 0.000 0.281 206 R C -1.875 174.701 176.300 0.459 0.000 1.020 206 R CA -0.725 55.432 56.100 0.095 0.000 0.899 206 R CB 1.586 31.986 30.300 0.168 0.000 1.205 206 R HN 0.834 nan 8.270 nan 0.000 0.450 207 A N 3.132 126.275 122.820 0.539 0.000 2.515 207 A HA 0.519 4.840 4.320 0.001 0.000 0.298 207 A C -1.488 176.236 177.584 0.235 0.000 1.059 207 A CA -0.736 51.596 52.037 0.492 0.000 0.698 207 A CB 1.896 21.230 19.000 0.556 0.000 1.289 207 A HN 0.759 nan 8.150 nan 0.000 0.404 208 E N 0.857 121.121 120.200 0.106 0.000 2.185 208 E HA 0.516 4.866 4.350 0.001 0.000 0.261 208 E C -0.950 175.584 176.600 -0.110 0.000 0.879 208 E CA -0.758 55.558 56.400 -0.140 0.000 0.756 208 E CB 2.236 31.741 29.700 -0.325 0.000 1.152 208 E HN 0.664 nan 8.360 nan 0.000 0.416 209 V N 0.298 120.078 119.914 -0.224 0.000 2.769 209 V HA 0.694 4.814 4.120 0.001 0.000 0.312 209 V C -0.404 175.575 176.094 -0.192 0.000 1.061 209 V CA -0.858 61.259 62.300 -0.305 0.000 0.931 209 V CB 1.723 33.132 31.823 -0.691 0.000 1.010 209 V HN 0.787 nan 8.190 nan 0.000 0.433 210 E N 2.510 122.631 120.200 -0.132 0.000 2.433 210 E HA 0.468 4.818 4.350 0.001 0.000 0.273 210 E C -1.414 175.197 176.600 0.018 0.000 0.950 210 E CA -1.070 55.374 56.400 0.073 0.000 0.796 210 E CB 2.016 31.789 29.700 0.122 0.000 1.330 210 E HN 0.709 nan 8.360 nan 0.000 0.455 211 W N 1.045 122.336 121.300 -0.016 0.000 2.261 211 W HA 0.305 4.965 4.660 0.001 0.000 0.323 211 W C 0.390 176.909 176.519 -0.001 0.000 1.243 211 W CA -0.555 56.795 57.345 0.009 0.000 1.210 211 W CB 1.363 30.836 29.460 0.021 0.000 1.149 211 W HN 0.338 nan 8.180 nan 0.000 0.562 212 R N 1.315 121.899 120.500 0.141 0.000 2.441 212 R HA 0.312 4.652 4.340 0.001 0.000 0.284 212 R C 0.419 176.778 176.300 0.098 0.000 1.070 212 R CA 0.064 56.213 56.100 0.081 0.000 1.047 212 R CB 0.983 31.297 30.300 0.023 0.000 1.016 212 R HN 0.381 nan 8.270 nan 0.000 0.477 213 T N 0.000 114.595 114.554 0.068 0.000 3.816 213 T HA 0.000 4.350 4.350 0.001 0.000 0.228 213 T CA 0.000 62.132 62.100 0.054 0.000 1.349 213 T CB 0.000 68.898 68.868 0.049 0.000 0.612 213 T HN 0.000 nan 8.240 nan 0.000 0.658