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 2e11_1_C DATA FIRST_RESID 1 DATA SEQUENCE MHDLRISLVQ GSTRWHDPAG NRDYYGALLE PLAGQSDLVI LPETFTSGFS DATA SEQUENCE NEAIDKAEDM DGPTVAWIRT QAARLGAAIT GSVQLRTEHG VFNRLLWATP DATA SEQUENCE DGALQYYDKR HLFRFGNEHL RYAAGRERLC VEWKGWRINP QVCYDLRFPV DATA SEQUENCE FCRNRFDVER PGQLDFDLQL FVANWPSARA YAWKTLLRAR AIENLCFVAA DATA SEQUENCE VNRVGVDGNQ LHYAGDSAVI DFLGQPQVEI REQEQVVTTT ISAAALAEHR DATA SEQUENCE ARFPAMLDGD SFVLG 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.178 176.300 -0.203 0.000 1.140 1 M CA 0.000 55.150 55.300 -0.250 0.000 0.988 1 M CB 0.000 32.415 32.600 -0.308 0.000 1.302 2 H N 0.890 119.998 119.070 0.063 0.000 2.509 2 H HA 0.418 4.975 4.556 0.000 0.000 0.360 2 H C -0.774 174.741 175.328 0.311 0.000 1.398 2 H CA 0.367 56.487 56.048 0.121 0.000 1.429 2 H CB 0.586 30.388 29.762 0.068 0.000 1.611 2 H HN 0.581 nan 8.280 nan 0.000 0.606 3 D N 0.655 121.287 120.400 0.387 0.000 2.339 3 D HA 0.137 4.777 4.640 0.000 0.000 0.245 3 D C -0.084 176.302 176.300 0.143 0.000 1.115 3 D CA -0.349 53.843 54.000 0.320 0.000 0.917 3 D CB 1.123 42.026 40.800 0.171 0.000 1.192 3 D HN 0.096 nan 8.370 nan 0.000 0.428 4 L N 1.565 122.698 121.223 -0.151 0.000 2.322 4 L HA 0.354 4.694 4.340 0.000 0.000 0.281 4 L C -0.337 176.355 176.870 -0.296 0.000 1.014 4 L CA -0.485 54.120 54.840 -0.393 0.000 0.815 4 L CB 1.093 42.516 42.059 -1.059 0.000 1.247 4 L HN 0.206 nan 8.230 nan 0.000 0.421 5 R N 6.002 126.398 120.500 -0.173 0.000 2.229 5 R HA 0.602 4.943 4.340 0.000 0.000 0.328 5 R C -1.030 175.199 176.300 -0.119 0.000 1.009 5 R CA -0.285 55.740 56.100 -0.125 0.000 0.864 5 R CB 0.876 31.133 30.300 -0.072 0.000 1.085 5 R HN 0.564 nan 8.270 nan 0.000 0.453 6 I N 1.503 121.997 120.570 -0.126 0.000 2.436 6 I HA 0.236 4.406 4.170 0.000 0.000 0.289 6 I C -0.327 175.748 176.117 -0.069 0.000 1.010 6 I CA -0.542 60.696 61.300 -0.103 0.000 1.098 6 I CB 2.306 40.228 38.000 -0.129 0.000 1.266 6 I HN 0.508 nan 8.210 nan 0.000 0.434 7 S N 6.978 122.643 115.700 -0.058 0.000 2.433 7 S HA 0.574 5.044 4.470 0.000 0.000 0.310 7 S C -0.328 174.255 174.600 -0.028 0.000 1.097 7 S CA -0.654 57.520 58.200 -0.043 0.000 1.103 7 S CB 1.002 64.171 63.200 -0.051 0.000 0.992 7 S HN 0.345 nan 8.310 nan 0.000 0.469 8 L N 3.148 124.369 121.223 -0.004 0.000 2.276 8 L HA 0.478 4.819 4.340 0.000 0.000 0.286 8 L C -0.583 176.304 176.870 0.028 0.000 1.061 8 L CA -0.734 54.120 54.840 0.023 0.000 0.807 8 L CB 0.829 42.915 42.059 0.045 0.000 1.177 8 L HN 0.339 nan 8.230 nan 0.000 0.429 9 V N 3.638 123.575 119.914 0.038 0.000 2.239 9 V HA 0.144 4.264 4.120 0.000 0.000 0.267 9 V C 0.211 176.387 176.094 0.136 0.000 1.056 9 V CA -0.400 61.941 62.300 0.069 0.000 0.830 9 V CB 0.894 32.753 31.823 0.060 0.000 1.090 9 V HN 0.785 nan 8.190 nan 0.000 0.459 10 Q N 3.225 123.096 119.800 0.118 0.000 2.472 10 Q HA 0.493 4.833 4.340 0.000 0.000 0.227 10 Q C 0.439 176.541 176.000 0.169 0.000 1.156 10 Q CA -0.211 55.673 55.803 0.136 0.000 0.924 10 Q CB 0.697 29.494 28.738 0.099 0.000 1.354 10 Q HN 0.798 nan 8.270 nan 0.000 0.525 11 G N 0.911 109.887 108.800 0.293 0.000 2.461 11 G HA2 0.270 4.230 3.960 0.000 0.000 0.329 11 G HA3 0.270 4.230 3.960 0.000 0.000 0.329 11 G C -0.976 174.100 174.900 0.293 0.000 1.170 11 G CA -0.660 44.635 45.100 0.325 0.000 0.935 11 G HN 0.441 nan 8.290 nan 0.000 0.492 12 S N 0.341 116.190 115.700 0.248 0.000 2.835 12 S HA 0.355 4.825 4.470 0.000 0.000 0.286 12 S C 0.637 175.210 174.600 -0.045 0.000 1.194 12 S CA -0.605 57.634 58.200 0.066 0.000 1.031 12 S CB -0.799 62.403 63.200 0.002 0.000 1.216 12 S HN 0.565 nan 8.310 nan 0.000 0.502 13 T N 5.220 119.854 114.554 0.134 0.000 2.905 13 T HA 0.070 4.421 4.350 0.000 0.000 0.299 13 T C 0.467 175.199 174.700 0.052 0.000 1.024 13 T CA 0.185 62.399 62.100 0.190 0.000 1.151 13 T CB -0.007 69.027 68.868 0.276 0.000 0.987 13 T HN 0.464 nan 8.240 nan 0.000 0.535 14 R N 2.082 122.574 120.500 -0.013 0.000 2.442 14 R HA 0.120 4.460 4.340 0.000 0.000 0.291 14 R C 0.001 176.377 176.300 0.127 0.000 1.069 14 R CA -0.429 55.667 56.100 -0.006 0.000 1.022 14 R CB 0.310 30.567 30.300 -0.071 0.000 0.976 14 R HN 0.687 nan 8.270 nan 0.000 0.443 15 W N 5.077 126.332 121.300 -0.075 0.000 2.368 15 W HA -0.011 4.649 4.660 0.000 0.000 0.316 15 W C -0.165 176.337 176.519 -0.028 0.000 1.375 15 W CA 0.072 57.350 57.345 -0.111 0.000 1.261 15 W CB 0.236 29.583 29.460 -0.188 0.000 1.298 15 W HN 0.827 nan 8.180 nan 0.000 0.539 16 H N 3.072 121.837 119.070 -0.508 0.000 2.626 16 H HA -0.257 4.299 4.556 0.000 0.000 0.317 16 H C -0.517 174.689 175.328 -0.204 0.000 1.140 16 H CA 0.734 56.510 56.048 -0.454 0.000 1.134 16 H CB -0.817 28.628 29.762 -0.527 0.000 1.486 16 H HN 0.240 nan 8.280 nan 0.000 0.417 17 D N -0.622 119.759 120.400 -0.032 0.000 2.621 17 D HA 0.180 4.821 4.640 0.000 0.000 0.274 17 D C -1.871 174.399 176.300 -0.049 0.000 1.215 17 D CA -2.142 51.843 54.000 -0.026 0.000 0.810 17 D CB 0.938 41.739 40.800 0.002 0.000 1.248 17 D HN 0.027 nan 8.370 nan 0.000 0.517 18 P HA -0.136 nan 4.420 nan 0.000 0.215 18 P C 1.260 178.491 177.300 -0.114 0.000 1.157 18 P CA 1.611 64.636 63.100 -0.125 0.000 0.874 18 P CB 0.325 31.939 31.700 -0.144 0.000 0.790 19 A N -0.255 122.517 122.820 -0.079 0.000 1.902 19 A HA -0.096 4.224 4.320 0.000 0.000 0.217 19 A C 2.521 180.084 177.584 -0.035 0.000 1.181 19 A CA 2.135 54.136 52.037 -0.062 0.000 0.623 19 A CB -1.924 17.057 19.000 -0.031 0.000 0.818 19 A HN 0.280 nan 8.150 nan 0.000 0.443 20 G N -0.177 108.615 108.800 -0.014 0.000 2.440 20 G HA2 -0.282 3.678 3.960 0.000 0.000 0.218 20 G HA3 -0.282 3.678 3.960 0.000 0.000 0.218 20 G C 1.473 176.405 174.900 0.054 0.000 1.154 20 G CA 1.064 46.172 45.100 0.014 0.000 0.767 20 G HN 0.530 nan 8.290 nan 0.000 0.552 21 N N 0.483 119.215 118.700 0.053 0.000 2.188 21 N HA -0.033 4.708 4.740 0.000 0.000 0.184 21 N C 2.384 177.985 175.510 0.151 0.000 1.018 21 N CA 0.551 53.719 53.050 0.197 0.000 0.858 21 N CB -0.266 38.362 38.487 0.236 0.000 0.989 21 N HN 0.332 nan 8.380 nan 0.000 0.426 22 R N 0.731 121.133 120.500 -0.164 0.000 2.081 22 R HA -0.091 4.249 4.340 0.000 0.000 0.235 22 R C 1.269 177.555 176.300 -0.022 0.000 1.131 22 R CA 1.194 56.957 56.100 -0.561 0.000 0.960 22 R CB -0.140 29.661 30.300 -0.833 0.000 0.856 22 R HN 0.200 nan 8.270 nan 0.000 0.436 23 D N -0.268 120.175 120.400 0.071 0.000 2.117 23 D HA -0.180 4.460 4.640 0.000 0.000 0.198 23 D C 1.595 178.003 176.300 0.180 0.000 0.982 23 D CA 1.125 55.217 54.000 0.153 0.000 0.828 23 D CB -0.321 40.544 40.800 0.107 0.000 0.967 23 D HN 0.268 nan 8.370 nan 0.000 0.464 24 Y N -0.148 120.163 120.300 0.018 0.000 2.133 24 Y HA -0.271 4.279 4.550 0.000 0.000 0.287 24 Y C 2.156 178.003 175.900 -0.088 0.000 1.134 24 Y CA 1.511 59.565 58.100 -0.076 0.000 1.133 24 Y CB -0.411 37.939 38.460 -0.183 0.000 0.987 24 Y HN -0.052 nan 8.280 nan 0.000 0.502 25 Y N 0.146 120.431 120.300 -0.026 0.000 2.242 25 Y HA -0.100 4.450 4.550 0.000 0.000 0.291 25 Y C 2.690 178.669 175.900 0.132 0.000 1.137 25 Y CA 1.050 59.117 58.100 -0.054 0.000 1.181 25 Y CB -0.871 37.641 38.460 0.087 0.000 0.989 25 Y HN 0.270 nan 8.280 nan 0.000 0.527 26 G N -0.107 108.989 108.800 0.493 0.000 2.469 26 G HA2 -0.329 3.632 3.960 0.000 0.000 0.219 26 G HA3 -0.329 3.632 3.960 0.000 0.000 0.219 26 G C 1.875 176.856 174.900 0.135 0.000 1.150 26 G CA 1.126 46.465 45.100 0.399 0.000 0.763 26 G HN 0.475 nan 8.290 nan 0.000 0.561 27 A N 0.346 123.205 122.820 0.064 0.000 1.930 27 A HA 0.188 4.508 4.320 0.000 0.000 0.217 27 A C 2.424 179.972 177.584 -0.060 0.000 1.175 27 A CA 1.103 53.138 52.037 -0.004 0.000 0.627 27 A CB -0.309 18.685 19.000 -0.010 0.000 0.815 27 A HN 0.358 nan 8.150 nan 0.000 0.443 28 L N -0.528 120.614 121.223 -0.135 0.000 2.141 28 L HA -0.127 4.213 4.340 0.000 0.000 0.209 28 L C 2.309 179.144 176.870 -0.058 0.000 1.094 28 L CA 0.793 55.552 54.840 -0.135 0.000 0.763 28 L CB -0.449 41.475 42.059 -0.226 0.000 0.908 28 L HN 0.371 nan 8.230 nan 0.000 0.437 29 L N -0.706 120.503 121.223 -0.024 0.000 2.270 29 L HA -0.114 4.226 4.340 0.000 0.000 0.210 29 L C 2.426 179.265 176.870 -0.052 0.000 1.104 29 L CA 0.626 55.441 54.840 -0.041 0.000 0.804 29 L CB -0.484 41.538 42.059 -0.061 0.000 0.937 29 L HN 0.334 nan 8.230 nan 0.000 0.450 30 E N 1.346 121.524 120.200 -0.036 0.000 2.086 30 E HA -0.240 4.111 4.350 0.000 0.000 0.205 30 E C -0.661 175.917 176.600 -0.037 0.000 1.027 30 E CA 2.006 58.385 56.400 -0.035 0.000 0.830 30 E CB -0.588 29.102 29.700 -0.018 0.000 0.751 30 E HN 0.328 nan 8.360 nan 0.000 0.456 31 P HA -0.103 nan 4.420 nan 0.000 0.230 31 P C 0.986 178.265 177.300 -0.035 0.000 1.158 31 P CA 0.896 63.979 63.100 -0.030 0.000 0.769 31 P CB -0.057 31.628 31.700 -0.026 0.000 0.807 32 L N -1.096 120.101 121.223 -0.044 0.000 2.554 32 L HA 0.153 4.493 4.340 0.000 0.000 0.226 32 L C 1.249 178.088 176.870 -0.051 0.000 1.137 32 L CA -0.332 54.479 54.840 -0.048 0.000 0.863 32 L CB -0.720 41.303 42.059 -0.059 0.000 0.985 32 L HN -0.136 nan 8.230 nan 0.000 0.451 33 A N 0.566 123.355 122.820 -0.051 0.000 2.548 33 A HA 0.343 4.663 4.320 0.000 0.000 0.247 33 A C 1.517 179.079 177.584 -0.037 0.000 1.067 33 A CA 0.752 52.760 52.037 -0.050 0.000 0.757 33 A CB -0.357 18.614 19.000 -0.049 0.000 0.996 33 A HN 0.588 nan 8.150 nan 0.000 0.504 34 G N 1.452 110.232 108.800 -0.033 0.000 2.212 34 G HA2 -0.273 3.687 3.960 0.000 0.000 0.266 34 G HA3 -0.273 3.687 3.960 0.000 0.000 0.266 34 G C 0.674 175.558 174.900 -0.026 0.000 0.978 34 G CA 0.740 45.825 45.100 -0.025 0.000 0.632 34 G HN 0.755 nan 8.290 nan 0.000 0.537 35 Q N -0.302 119.480 119.800 -0.030 0.000 2.319 35 Q HA 0.410 4.750 4.340 0.000 0.000 0.209 35 Q C 0.904 176.884 176.000 -0.033 0.000 0.884 35 Q CA 1.042 56.826 55.803 -0.031 0.000 0.938 35 Q CB 1.110 29.829 28.738 -0.031 0.000 1.098 35 Q HN 0.592 nan 8.270 nan 0.000 0.517 36 S N -0.436 115.246 115.700 -0.030 0.000 2.556 36 S HA 0.365 4.835 4.470 0.000 0.000 0.271 36 S C -0.701 173.903 174.600 0.006 0.000 1.135 36 S CA -0.555 57.628 58.200 -0.029 0.000 0.858 36 S CB 1.290 64.462 63.200 -0.046 0.000 1.114 36 S HN -0.081 nan 8.310 nan 0.000 0.468 37 D N 0.924 121.343 120.400 0.030 0.000 2.388 37 D HA 0.226 4.866 4.640 0.000 0.000 0.208 37 D C -0.316 176.121 176.300 0.228 0.000 1.035 37 D CA 0.403 54.506 54.000 0.173 0.000 0.875 37 D CB 0.592 41.462 40.800 0.117 0.000 0.984 37 D HN 0.294 nan 8.370 nan 0.000 0.508 38 L N 1.119 122.360 121.223 0.031 0.000 2.528 38 L HA 0.342 4.682 4.340 0.000 0.000 0.267 38 L C -1.665 175.129 176.870 -0.126 0.000 0.961 38 L CA -0.725 54.066 54.840 -0.082 0.000 0.866 38 L CB 2.081 44.144 42.059 0.006 0.000 1.248 38 L HN -0.355 nan 8.230 nan 0.000 0.404 39 V N 6.478 126.269 119.914 -0.205 0.000 2.417 39 V HA 0.544 4.664 4.120 0.000 0.000 0.291 39 V C 0.004 175.994 176.094 -0.174 0.000 1.024 39 V CA -0.326 61.873 62.300 -0.168 0.000 0.861 39 V CB 1.621 33.333 31.823 -0.185 0.000 0.985 39 V HN 0.619 nan 8.190 nan 0.000 0.436 40 I N 6.242 126.749 120.570 -0.104 0.000 2.382 40 I HA 0.452 4.622 4.170 0.000 0.000 0.286 40 I C -0.390 175.679 176.117 -0.080 0.000 1.002 40 I CA -0.321 60.938 61.300 -0.068 0.000 1.135 40 I CB 1.431 39.436 38.000 0.009 0.000 1.288 40 I HN 0.360 nan 8.210 nan 0.000 0.448 41 L N 7.221 128.348 121.223 -0.159 0.000 2.387 41 L HA 0.563 4.903 4.340 0.000 0.000 0.266 41 L C -2.247 174.573 176.870 -0.084 0.000 1.059 41 L CA -1.900 52.782 54.840 -0.264 0.000 0.801 41 L CB 0.740 42.366 42.059 -0.723 0.000 1.223 41 L HN 0.254 nan 8.230 nan 0.000 0.456 42 P HA -0.004 nan 4.420 nan 0.000 0.271 42 P C -0.806 176.596 177.300 0.169 0.000 1.244 42 P CA -0.437 62.711 63.100 0.080 0.000 0.793 42 P CB 0.390 32.144 31.700 0.089 0.000 0.984 43 E N 0.639 120.937 120.200 0.163 0.000 2.415 43 E HA 0.017 4.367 4.350 0.000 0.000 0.262 43 E C -0.226 176.475 176.600 0.168 0.000 1.038 43 E CA 0.355 56.865 56.400 0.185 0.000 0.921 43 E CB -0.232 29.558 29.700 0.151 0.000 0.950 43 E HN 0.698 nan 8.360 nan 0.000 0.438 44 T N 2.269 116.900 114.554 0.128 0.000 3.473 44 T HA -0.249 4.101 4.350 0.000 0.000 0.403 44 T C 0.339 175.015 174.700 -0.041 0.000 0.768 44 T CA 1.185 63.285 62.100 0.001 0.000 2.009 44 T CB -2.518 66.391 68.868 0.068 0.000 1.715 44 T HN 0.557 nan 8.240 nan 0.000 0.666 45 F N -0.258 119.665 119.950 -0.045 0.000 2.748 45 F HA 0.233 4.760 4.527 0.000 0.000 0.299 45 F C 1.806 177.592 175.800 -0.023 0.000 1.154 45 F CA 0.208 58.145 58.000 -0.105 0.000 1.446 45 F CB -0.723 38.023 39.000 -0.424 0.000 1.112 45 F HN 0.464 nan 8.300 nan 0.000 0.584 46 T N -4.843 109.411 114.554 -0.501 0.000 3.037 46 T HA 0.185 4.535 4.350 0.000 0.000 0.251 46 T C 1.610 176.211 174.700 -0.165 0.000 1.079 46 T CA 0.704 62.611 62.100 -0.321 0.000 1.067 46 T CB 0.009 68.588 68.868 -0.482 0.000 0.948 46 T HN 0.246 nan 8.240 nan 0.000 0.496 47 S N -0.425 115.184 115.700 -0.151 0.000 2.593 47 S HA 0.583 5.053 4.470 0.000 0.000 0.235 47 S C 0.855 175.367 174.600 -0.146 0.000 1.059 47 S CA 0.438 58.548 58.200 -0.149 0.000 0.953 47 S CB 0.214 63.304 63.200 -0.184 0.000 0.897 47 S HN 1.131 nan 8.310 nan 0.000 0.507 48 G N 1.299 110.087 108.800 -0.020 0.000 2.730 48 G HA2 -0.205 3.755 3.960 0.000 0.000 0.686 48 G HA3 -0.205 3.755 3.960 0.000 0.000 0.686 48 G C -0.655 174.312 174.900 0.111 0.000 1.343 48 G CA -0.584 44.584 45.100 0.114 0.000 0.826 48 G HN 0.393 nan 8.290 nan 0.000 0.582 49 F N 1.869 121.900 119.950 0.136 0.000 2.439 49 F HA 0.586 5.113 4.527 0.000 0.000 0.356 49 F C 0.658 176.605 175.800 0.245 0.000 1.161 49 F CA 0.661 58.738 58.000 0.128 0.000 1.151 49 F CB 0.632 39.709 39.000 0.128 0.000 1.222 49 F HN 0.766 nan 8.300 nan 0.000 0.558 50 S N 5.085 120.619 115.700 -0.275 0.000 2.572 50 S HA 0.284 4.754 4.470 0.000 0.000 0.274 50 S C 0.271 174.829 174.600 -0.070 0.000 1.150 50 S CA -0.926 57.236 58.200 -0.063 0.000 0.944 50 S CB 0.928 64.054 63.200 -0.123 0.000 1.071 50 S HN 0.681 nan 8.310 nan 0.000 0.479 51 N N 2.894 121.607 118.700 0.022 0.000 2.331 51 N HA -0.014 4.726 4.740 0.000 0.000 0.180 51 N C 1.092 176.574 175.510 -0.046 0.000 1.019 51 N CA 0.977 54.058 53.050 0.052 0.000 0.881 51 N CB -0.004 38.501 38.487 0.031 0.000 0.972 51 N HN 0.742 nan 8.380 nan 0.000 0.435 52 E N 0.610 120.798 120.200 -0.020 0.000 2.274 52 E HA 0.043 4.394 4.350 0.000 0.000 0.194 52 E C 1.629 178.079 176.600 -0.250 0.000 0.996 52 E CA 0.598 56.937 56.400 -0.102 0.000 0.840 52 E CB 0.023 29.721 29.700 -0.003 0.000 0.772 52 E HN 0.297 nan 8.360 nan 0.000 0.491 53 A N 0.991 123.655 122.820 -0.260 0.000 2.168 53 A HA -0.078 4.242 4.320 0.000 0.000 0.215 53 A C 2.035 179.506 177.584 -0.188 0.000 1.152 53 A CA 0.350 52.193 52.037 -0.324 0.000 0.716 53 A CB -0.508 18.327 19.000 -0.274 0.000 0.794 53 A HN 0.319 nan 8.150 nan 0.000 0.465 54 I N -0.313 120.150 120.570 -0.178 0.000 2.226 54 I HA -0.255 3.916 4.170 0.000 0.000 0.245 54 I C 1.531 177.518 176.117 -0.216 0.000 1.100 54 I CA 1.884 63.029 61.300 -0.257 0.000 1.374 54 I CB -0.141 37.484 38.000 -0.625 0.000 1.057 54 I HN 0.273 nan 8.210 nan 0.000 0.413 55 D N 1.085 121.358 120.400 -0.211 0.000 2.144 55 D HA -0.188 4.453 4.640 0.000 0.000 0.199 55 D C 1.454 177.665 176.300 -0.148 0.000 0.984 55 D CA 1.367 55.264 54.000 -0.172 0.000 0.834 55 D CB -0.114 40.590 40.800 -0.160 0.000 0.955 55 D HN 0.461 nan 8.370 nan 0.000 0.465 56 K N 0.398 120.701 120.400 -0.163 0.000 2.498 56 K HA 0.368 4.688 4.320 0.000 0.000 0.207 56 K C 0.112 176.635 176.600 -0.127 0.000 1.033 56 K CA -0.328 55.875 56.287 -0.141 0.000 1.138 56 K CB 1.275 33.679 32.500 -0.159 0.000 0.860 56 K HN -0.048 nan 8.250 nan 0.000 0.490 57 A N 1.901 124.652 122.820 -0.115 0.000 2.511 57 A HA 0.012 4.332 4.320 0.000 0.000 0.242 57 A C 0.097 177.637 177.584 -0.072 0.000 1.069 57 A CA 0.046 52.031 52.037 -0.087 0.000 0.763 57 A CB 0.144 19.114 19.000 -0.050 0.000 1.001 57 A HN 0.303 nan 8.150 nan 0.000 0.498 58 E N 0.558 120.715 120.200 -0.071 0.000 2.392 58 E HA 0.281 4.632 4.350 0.000 0.000 0.256 58 E C -0.449 176.130 176.600 -0.036 0.000 1.145 58 E CA 0.011 56.378 56.400 -0.056 0.000 0.929 58 E CB 0.481 30.144 29.700 -0.061 0.000 0.998 58 E HN 0.831 nan 8.360 nan 0.000 0.442 59 D N -0.257 120.127 120.400 -0.026 0.000 2.592 59 D HA 0.111 4.751 4.640 0.000 0.000 0.259 59 D C 0.702 176.992 176.300 -0.016 0.000 1.144 59 D CA -0.621 53.369 54.000 -0.017 0.000 1.080 59 D CB 0.399 41.191 40.800 -0.013 0.000 1.225 59 D HN 0.170 nan 8.370 nan 0.000 0.619 60 M N -0.035 119.553 119.600 -0.020 0.000 2.446 60 M HA -0.051 4.429 4.480 0.000 0.000 0.263 60 M C 0.149 176.452 176.300 0.004 0.000 1.066 60 M CA 1.007 56.295 55.300 -0.020 0.000 1.087 60 M CB -0.717 31.858 32.600 -0.041 0.000 1.406 60 M HN 0.428 nan 8.290 nan 0.000 0.459 61 D N 0.152 120.555 120.400 0.005 0.000 2.328 61 D HA 0.150 4.791 4.640 0.000 0.000 0.221 61 D C 1.146 177.455 176.300 0.015 0.000 1.072 61 D CA 0.196 54.204 54.000 0.013 0.000 0.850 61 D CB 0.168 40.974 40.800 0.009 0.000 0.922 61 D HN 0.252 nan 8.370 nan 0.000 0.516 62 G N 1.675 110.482 108.800 0.012 0.000 2.580 62 G HA2 0.209 4.169 3.960 0.000 0.000 0.278 62 G HA3 0.209 4.169 3.960 0.000 0.000 0.278 62 G C -1.291 173.629 174.900 0.033 0.000 1.212 62 G CA -0.830 44.276 45.100 0.010 0.000 0.939 62 G HN -0.106 nan 8.290 nan 0.000 0.513 63 P HA -0.081 nan 4.420 nan 0.000 0.218 63 P C 1.696 179.065 177.300 0.115 0.000 1.149 63 P CA 1.352 64.491 63.100 0.064 0.000 0.817 63 P CB 0.073 31.792 31.700 0.032 0.000 0.785 64 T N 0.189 114.781 114.554 0.064 0.000 2.777 64 T HA -0.064 4.286 4.350 0.000 0.000 0.266 64 T C 2.020 176.868 174.700 0.248 0.000 1.040 64 T CA 1.173 63.341 62.100 0.113 0.000 1.141 64 T CB -0.910 67.930 68.868 -0.046 0.000 0.868 64 T HN -0.114 nan 8.240 nan 0.000 0.444 65 V N 1.757 121.760 119.914 0.148 0.000 2.343 65 V HA -0.175 3.945 4.120 0.000 0.000 0.247 65 V C 2.883 179.068 176.094 0.151 0.000 1.051 65 V CA 1.686 64.072 62.300 0.144 0.000 1.036 65 V CB -1.187 30.684 31.823 0.079 0.000 0.654 65 V HN 0.530 nan 8.190 nan 0.000 0.451 66 A N -0.966 121.939 122.820 0.142 0.000 1.902 66 A HA -0.293 4.027 4.320 0.000 0.000 0.217 66 A C 1.971 179.653 177.584 0.164 0.000 1.181 66 A CA 2.022 54.133 52.037 0.124 0.000 0.623 66 A CB -0.919 18.145 19.000 0.108 0.000 0.818 66 A HN 0.764 nan 8.150 nan 0.000 0.443 67 W N 0.152 121.474 121.300 0.037 0.000 2.358 67 W HA -0.132 4.528 4.660 0.000 0.000 0.303 67 W C 1.799 178.338 176.519 0.033 0.000 1.208 67 W CA 1.663 59.035 57.345 0.045 0.000 1.274 67 W CB -0.159 29.349 29.460 0.079 0.000 1.138 67 W HN 0.314 nan 8.180 nan 0.000 0.515 68 I N 0.872 121.599 120.570 0.261 0.000 2.315 68 I HA -0.267 3.903 4.170 0.000 0.000 0.248 68 I C 2.431 178.442 176.117 -0.177 0.000 1.117 68 I CA 1.433 62.717 61.300 -0.027 0.000 1.404 68 I CB -0.294 37.847 38.000 0.235 0.000 1.071 68 I HN -0.014 nan 8.210 nan 0.000 0.419 69 R N -0.382 120.072 120.500 -0.076 0.000 2.092 69 R HA -0.127 4.213 4.340 0.000 0.000 0.231 69 R C 2.154 178.362 176.300 -0.152 0.000 1.119 69 R CA 1.949 57.988 56.100 -0.101 0.000 0.970 69 R CB -0.663 29.617 30.300 -0.033 0.000 0.864 69 R HN 0.345 nan 8.270 nan 0.000 0.440 70 T N 1.091 115.545 114.554 -0.168 0.000 2.746 70 T HA -0.128 4.222 4.350 0.000 0.000 0.267 70 T C 1.819 176.344 174.700 -0.291 0.000 1.039 70 T CA 0.999 62.983 62.100 -0.193 0.000 1.142 70 T CB -0.078 68.694 68.868 -0.160 0.000 0.866 70 T HN 0.183 nan 8.240 nan 0.000 0.444 71 Q N 0.871 120.382 119.800 -0.483 0.000 2.061 71 Q HA -0.031 4.309 4.340 0.000 0.000 0.204 71 Q C 2.752 178.544 176.000 -0.348 0.000 0.984 71 Q CA 1.642 57.135 55.803 -0.516 0.000 0.846 71 Q CB -0.828 27.412 28.738 -0.831 0.000 0.902 71 Q HN 0.576 nan 8.270 nan 0.000 0.421 72 A N 1.158 123.783 122.820 -0.325 0.000 1.883 72 A HA -0.162 4.158 4.320 0.000 0.000 0.217 72 A C 2.345 179.816 177.584 -0.188 0.000 1.186 72 A CA 2.277 54.147 52.037 -0.277 0.000 0.624 72 A CB -0.760 18.057 19.000 -0.304 0.000 0.822 72 A HN 0.391 nan 8.150 nan 0.000 0.444 73 A N -0.649 122.077 122.820 -0.157 0.000 1.873 73 A HA -0.141 4.179 4.320 0.000 0.000 0.215 73 A C 2.285 179.813 177.584 -0.093 0.000 1.186 73 A CA 1.665 53.642 52.037 -0.099 0.000 0.616 73 A CB -0.511 18.440 19.000 -0.082 0.000 0.823 73 A HN 0.542 nan 8.150 nan 0.000 0.442 74 R N -0.246 120.180 120.500 -0.124 0.000 2.081 74 R HA -0.047 4.293 4.340 0.000 0.000 0.235 74 R C 1.747 177.989 176.300 -0.097 0.000 1.131 74 R CA 1.594 57.630 56.100 -0.107 0.000 0.960 74 R CB -0.303 29.917 30.300 -0.132 0.000 0.856 74 R HN 0.545 nan 8.270 nan 0.000 0.436 75 L N -1.047 120.102 121.223 -0.123 0.000 2.375 75 L HA 0.192 4.532 4.340 0.000 0.000 0.215 75 L C 1.311 178.143 176.870 -0.063 0.000 1.108 75 L CA 0.635 55.415 54.840 -0.101 0.000 0.830 75 L CB -0.069 41.909 42.059 -0.135 0.000 0.959 75 L HN 0.560 nan 8.230 nan 0.000 0.457 76 G N 0.702 109.470 108.800 -0.053 0.000 2.160 76 G HA2 -0.179 3.781 3.960 0.000 0.000 0.244 76 G HA3 -0.179 3.781 3.960 0.000 0.000 0.244 76 G C 0.108 175.042 174.900 0.057 0.000 1.022 76 G CA 0.223 45.328 45.100 0.008 0.000 0.741 76 G HN 0.586 nan 8.290 nan 0.000 0.508 77 A N -0.889 121.916 122.820 -0.026 0.000 2.454 77 A HA 1.047 5.367 4.320 0.000 0.000 0.302 77 A C 0.388 177.790 177.584 -0.304 0.000 1.079 77 A CA 0.397 52.415 52.037 -0.033 0.000 0.731 77 A CB 1.340 20.289 19.000 -0.084 0.000 1.299 77 A HN 2.065 nan 8.150 nan 0.000 0.413 78 A N 1.397 123.872 122.820 -0.575 0.000 2.462 78 A HA 0.548 4.869 4.320 0.000 0.000 0.243 78 A C -0.124 176.966 177.584 -0.823 0.000 1.076 78 A CA 0.178 51.541 52.037 -1.125 0.000 0.773 78 A CB -0.242 17.638 19.000 -1.866 0.000 1.010 78 A HN 0.656 nan 8.150 nan 0.000 0.493 79 I N 1.308 121.394 120.570 -0.808 0.000 2.509 79 I HA 0.594 4.764 4.170 0.000 0.000 0.293 79 I C 0.281 176.086 176.117 -0.519 0.000 1.020 79 I CA -0.084 60.886 61.300 -0.550 0.000 1.088 79 I CB 1.303 39.056 38.000 -0.412 0.000 1.267 79 I HN 0.633 nan 8.210 nan 0.000 0.430 80 T N 2.868 117.226 114.554 -0.327 0.000 2.900 80 T HA 0.887 5.237 4.350 0.000 0.000 0.303 80 T C -0.533 174.145 174.700 -0.036 0.000 1.142 80 T CA -0.307 61.731 62.100 -0.103 0.000 1.007 80 T CB 2.076 70.982 68.868 0.064 0.000 1.156 80 T HN 1.140 nan 8.240 nan 0.000 0.490 81 G N 1.292 110.167 108.800 0.124 0.000 2.316 81 G HA2 0.491 4.452 3.960 0.000 0.000 0.296 81 G HA3 0.491 4.452 3.960 0.000 0.000 0.296 81 G C -1.094 174.034 174.900 0.379 0.000 1.399 81 G CA 0.025 45.252 45.100 0.211 0.000 0.833 81 G HN 1.188 nan 8.290 nan 0.000 0.565 82 S N -1.622 114.318 115.700 0.401 0.000 2.600 82 S HA 0.896 5.367 4.470 0.000 0.000 0.300 82 S C -0.834 173.798 174.600 0.054 0.000 1.087 82 S CA -0.652 57.696 58.200 0.247 0.000 0.965 82 S CB 2.156 65.480 63.200 0.206 0.000 1.089 82 S HN 1.516 nan 8.310 nan 0.000 0.496 83 V N 1.550 121.447 119.914 -0.030 0.000 2.888 83 V HA 0.418 4.538 4.120 0.000 0.000 0.309 83 V C -1.087 174.962 176.094 -0.076 0.000 1.114 83 V CA -0.964 61.230 62.300 -0.177 0.000 0.940 83 V CB 2.018 33.696 31.823 -0.241 0.000 1.021 83 V HN 0.962 nan 8.190 nan 0.000 0.426 84 Q N 3.626 123.371 119.800 -0.091 0.000 2.255 84 Q HA 0.423 4.764 4.340 0.000 0.000 0.280 84 Q C -0.787 175.214 176.000 0.000 0.000 1.068 84 Q CA 0.550 56.344 55.803 -0.016 0.000 0.911 84 Q CB 0.544 29.299 28.738 0.028 0.000 1.157 84 Q HN 0.418 nan 8.270 nan 0.000 0.380 85 L N 2.864 124.122 121.223 0.059 0.000 2.439 85 L HA 0.477 4.817 4.340 0.000 0.000 0.270 85 L C -0.991 175.932 176.870 0.088 0.000 0.972 85 L CA -0.557 54.311 54.840 0.047 0.000 0.836 85 L CB 1.914 43.991 42.059 0.030 0.000 1.255 85 L HN 0.697 nan 8.230 nan 0.000 0.404 86 R N 2.413 122.933 120.500 0.035 0.000 2.357 86 R HA 0.591 4.932 4.340 0.000 0.000 0.296 86 R C -0.207 176.127 176.300 0.058 0.000 1.052 86 R CA 0.035 56.149 56.100 0.022 0.000 0.988 86 R CB 1.164 31.450 30.300 -0.023 0.000 1.025 86 R HN 0.825 nan 8.270 nan 0.000 0.469 87 T N -0.391 114.223 114.554 0.100 0.000 2.724 87 T HA 0.161 4.511 4.350 0.000 0.000 0.274 87 T C 0.932 175.680 174.700 0.080 0.000 0.984 87 T CA -0.386 61.787 62.100 0.122 0.000 1.024 87 T CB 1.191 70.214 68.868 0.258 0.000 1.320 87 T HN 0.624 nan 8.240 nan 0.000 0.555 88 E N -0.266 119.979 120.200 0.075 0.000 2.209 88 E HA -0.228 4.122 4.350 0.000 0.000 0.196 88 E C 1.612 178.204 176.600 -0.014 0.000 0.993 88 E CA 1.684 58.090 56.400 0.011 0.000 0.819 88 E CB -0.586 29.102 29.700 -0.019 0.000 0.745 88 E HN 0.713 nan 8.360 nan 0.000 0.477 89 H N -0.040 119.068 119.070 0.063 0.000 2.448 89 H HA 0.280 4.836 4.556 0.000 0.000 0.292 89 H C 1.039 176.297 175.328 -0.117 0.000 1.035 89 H CA 1.378 57.443 56.048 0.029 0.000 1.349 89 H CB 0.577 30.446 29.762 0.178 0.000 1.425 89 H HN 0.350 nan 8.280 nan 0.000 0.539 90 G N -0.668 108.092 108.800 -0.066 0.000 2.339 90 G HA2 0.054 4.014 3.960 0.000 0.000 0.275 90 G HA3 0.054 4.014 3.960 0.000 0.000 0.275 90 G C -1.622 173.078 174.900 -0.333 0.000 1.323 90 G CA -0.297 44.664 45.100 -0.231 0.000 0.927 90 G HN 0.063 nan 8.290 nan 0.000 0.486 91 V N 0.939 120.642 119.914 -0.352 0.000 2.370 91 V HA 0.683 4.803 4.120 0.000 0.000 0.283 91 V C -0.590 175.405 176.094 -0.166 0.000 1.023 91 V CA -0.396 61.798 62.300 -0.177 0.000 0.857 91 V CB 0.779 32.552 31.823 -0.084 0.000 0.985 91 V HN 0.520 nan 8.190 nan 0.000 0.443 92 F N 2.356 122.369 119.950 0.105 0.000 2.440 92 F HA 0.449 4.976 4.527 0.000 0.000 0.328 92 F C 0.786 176.587 175.800 0.002 0.000 1.070 92 F CA -0.793 57.240 58.000 0.055 0.000 1.011 92 F CB 0.998 39.989 39.000 -0.016 0.000 1.226 92 F HN 0.375 nan 8.300 nan 0.000 0.491 93 N N 2.447 121.231 118.700 0.139 0.000 2.555 93 N HA 0.093 4.833 4.740 0.000 0.000 0.244 93 N C -0.870 174.683 175.510 0.071 0.000 1.114 93 N CA -0.191 52.877 53.050 0.031 0.000 0.963 93 N CB 0.095 38.585 38.487 0.005 0.000 1.276 93 N HN 0.580 nan 8.380 nan 0.000 0.510 94 R N 4.137 124.684 120.500 0.078 0.000 2.215 94 R HA 0.293 4.633 4.340 0.000 0.000 0.336 94 R C -0.386 175.996 176.300 0.135 0.000 0.996 94 R CA -0.668 55.474 56.100 0.070 0.000 0.847 94 R CB 0.641 30.955 30.300 0.023 0.000 1.127 94 R HN 0.487 nan 8.270 nan 0.000 0.465 95 L N 5.905 127.249 121.223 0.201 0.000 2.410 95 L HA 0.293 4.634 4.340 0.000 0.000 0.273 95 L C -1.162 175.897 176.870 0.315 0.000 1.152 95 L CA -0.141 54.875 54.840 0.294 0.000 0.855 95 L CB 0.512 42.813 42.059 0.403 0.000 1.129 95 L HN 0.617 nan 8.230 nan 0.000 0.463 96 L N 5.664 127.066 121.223 0.297 0.000 2.317 96 L HA 0.384 4.725 4.340 0.000 0.000 0.281 96 L C -0.896 176.151 176.870 0.296 0.000 1.024 96 L CA -0.410 54.602 54.840 0.288 0.000 0.810 96 L CB 1.653 43.852 42.059 0.232 0.000 1.240 96 L HN 0.699 nan 8.230 nan 0.000 0.427 97 W N 4.189 125.529 121.300 0.066 0.000 2.391 97 W HA 0.690 5.350 4.660 0.000 0.000 0.312 97 W C -1.295 175.181 176.519 -0.072 0.000 1.003 97 W CA -0.800 56.527 57.345 -0.030 0.000 1.375 97 W CB 1.662 31.095 29.460 -0.045 0.000 1.253 97 W HN 0.519 nan 8.180 nan 0.000 0.416 98 A N 4.122 126.691 122.820 -0.417 0.000 2.303 98 A HA 0.715 5.035 4.320 0.000 0.000 0.320 98 A C -0.081 177.160 177.584 -0.572 0.000 1.192 98 A CA -0.321 51.521 52.037 -0.325 0.000 0.821 98 A CB 1.020 19.893 19.000 -0.211 0.000 1.188 98 A HN 0.456 nan 8.150 nan 0.000 0.492 99 T N 0.410 114.715 114.554 -0.416 0.000 2.940 99 T HA 0.592 4.943 4.350 0.000 0.000 0.288 99 T C -2.265 172.283 174.700 -0.253 0.000 1.033 99 T CA -1.923 59.872 62.100 -0.508 0.000 1.033 99 T CB 1.485 70.086 68.868 -0.445 0.000 1.079 99 T HN 0.197 nan 8.240 nan 0.000 0.496 100 P HA -0.129 nan 4.420 nan 0.000 0.217 100 P C 1.098 178.385 177.300 -0.021 0.000 1.148 100 P CA 1.224 64.285 63.100 -0.065 0.000 0.828 100 P CB -0.095 31.624 31.700 0.033 0.000 0.783 101 D N -1.768 118.645 120.400 0.021 0.000 2.378 101 D HA -0.011 4.629 4.640 0.000 0.000 0.222 101 D C 1.486 177.796 176.300 0.016 0.000 0.980 101 D CA 1.132 55.154 54.000 0.037 0.000 0.907 101 D CB -0.999 39.849 40.800 0.079 0.000 0.899 101 D HN 0.278 nan 8.370 nan 0.000 0.527 102 G N -0.639 108.154 108.800 -0.011 0.000 2.195 102 G HA2 -0.146 3.815 3.960 0.000 0.000 0.224 102 G HA3 -0.146 3.815 3.960 0.000 0.000 0.224 102 G C 0.531 175.437 174.900 0.010 0.000 0.990 102 G CA 0.215 45.310 45.100 -0.008 0.000 0.639 102 G HN 0.823 nan 8.290 nan 0.000 0.514 103 A N -0.329 122.505 122.820 0.023 0.000 2.466 103 A HA 0.709 5.029 4.320 0.000 0.000 0.238 103 A C -0.113 177.504 177.584 0.055 0.000 1.074 103 A CA 0.984 53.053 52.037 0.053 0.000 0.774 103 A CB 0.914 19.962 19.000 0.081 0.000 1.015 103 A HN 1.641 nan 8.150 nan 0.000 0.498 104 L N 0.839 122.122 121.223 0.099 0.000 2.505 104 L HA 0.439 4.779 4.340 0.000 0.000 0.266 104 L C -0.550 176.432 176.870 0.187 0.000 0.954 104 L CA 0.119 55.043 54.840 0.140 0.000 0.852 104 L CB 1.866 44.003 42.059 0.130 0.000 1.282 104 L HN 0.902 nan 8.230 nan 0.000 0.403 105 Q N 3.244 123.185 119.800 0.234 0.000 2.416 105 Q HA 0.688 5.028 4.340 0.000 0.000 0.279 105 Q C -1.757 174.389 176.000 0.244 0.000 1.101 105 Q CA -0.769 55.118 55.803 0.140 0.000 0.830 105 Q CB 2.970 31.730 28.738 0.038 0.000 1.402 105 Q HN 0.644 nan 8.270 nan 0.000 0.445 106 Y N -1.971 118.398 120.300 0.115 0.000 2.655 106 Y HA 0.687 5.237 4.550 0.000 0.000 0.336 106 Y C -1.896 174.094 175.900 0.150 0.000 1.154 106 Y CA -1.377 56.802 58.100 0.131 0.000 1.055 106 Y CB 1.406 39.909 38.460 0.072 0.000 1.295 106 Y HN 0.674 nan 8.280 nan 0.000 0.465 107 Y N 1.373 121.807 120.300 0.224 0.000 2.361 107 Y HA 0.470 5.020 4.550 0.000 0.000 0.328 107 Y C -1.765 174.237 175.900 0.169 0.000 1.044 107 Y CA -0.942 57.232 58.100 0.124 0.000 1.085 107 Y CB 1.491 39.996 38.460 0.074 0.000 1.194 107 Y HN 0.740 nan 8.280 nan 0.000 0.438 108 D N 6.478 126.579 120.400 -0.499 0.000 2.295 108 D HA 0.101 4.741 4.640 0.000 0.000 0.248 108 D C -0.529 175.246 176.300 -0.874 0.000 1.154 108 D CA -0.229 53.466 54.000 -0.509 0.000 0.857 108 D CB 1.539 42.053 40.800 -0.476 0.000 1.117 108 D HN 0.557 nan 8.370 nan 0.000 0.468 109 K N 2.209 122.264 120.400 -0.576 0.000 2.477 109 K HA -0.156 4.164 4.320 0.000 0.000 0.275 109 K C 1.234 177.726 176.600 -0.180 0.000 1.054 109 K CA 0.232 56.341 56.287 -0.297 0.000 1.135 109 K CB 0.641 33.173 32.500 0.054 0.000 0.854 109 K HN 0.342 nan 8.250 nan 0.000 0.484 110 R N 3.117 123.530 120.500 -0.145 0.000 2.075 110 R HA -0.057 4.283 4.340 0.000 0.000 0.226 110 R C -0.021 175.986 176.300 -0.489 0.000 1.114 110 R CA 1.222 57.074 56.100 -0.413 0.000 0.972 110 R CB 0.103 29.864 30.300 -0.898 0.000 0.869 110 R HN 0.690 nan 8.270 nan 0.000 0.437 111 H N 0.359 119.378 119.070 -0.084 0.000 2.661 111 H HA 0.279 4.835 4.556 0.000 0.000 0.290 111 H C -0.867 174.651 175.328 0.317 0.000 1.082 111 H CA -0.555 55.458 56.048 -0.058 0.000 1.234 111 H CB 1.014 30.486 29.762 -0.484 0.000 1.387 111 H HN 0.038 nan 8.280 nan 0.000 0.476 112 L N 2.611 124.039 121.223 0.341 0.000 2.397 112 L HA 0.083 4.423 4.340 0.000 0.000 0.271 112 L C 0.254 177.335 176.870 0.350 0.000 1.148 112 L CA -0.570 54.482 54.840 0.353 0.000 0.825 112 L CB 0.416 42.640 42.059 0.275 0.000 1.117 112 L HN 0.542 nan 8.230 nan 0.000 0.456 113 F N 3.491 123.489 119.950 0.080 0.000 2.556 113 F HA 0.094 4.621 4.527 0.000 0.000 0.344 113 F C 1.461 177.143 175.800 -0.196 0.000 1.255 113 F CA -0.058 57.730 58.000 -0.353 0.000 1.091 113 F CB -0.142 38.753 39.000 -0.176 0.000 1.325 113 F HN 0.436 nan 8.300 nan 0.000 0.627 114 R N 3.596 123.743 120.500 -0.588 0.000 2.081 114 R HA -0.228 4.112 4.340 0.000 0.000 0.235 114 R C 1.989 177.957 176.300 -0.555 0.000 1.131 114 R CA 1.889 57.622 56.100 -0.612 0.000 0.960 114 R CB -0.529 29.465 30.300 -0.509 0.000 0.856 114 R HN 0.613 nan 8.270 nan 0.000 0.436 115 F N 0.051 119.372 119.950 -1.048 0.000 2.269 115 F HA 0.006 4.533 4.527 0.000 0.000 0.301 115 F C 1.581 176.993 175.800 -0.645 0.000 1.082 115 F CA 1.720 59.210 58.000 -0.849 0.000 1.360 115 F CB -0.088 38.363 39.000 -0.915 0.000 1.041 115 F HN 0.116 nan 8.300 nan 0.000 0.512 116 G N -0.804 107.570 108.800 -0.711 0.000 3.337 116 G HA2 0.008 3.968 3.960 0.000 0.000 0.246 116 G HA3 0.008 3.968 3.960 0.000 0.000 0.246 116 G C 0.215 175.164 174.900 0.082 0.000 1.131 116 G CA 0.173 45.245 45.100 -0.045 0.000 0.773 116 G HN 0.304 nan 8.290 nan 0.000 0.544 117 N N 0.175 118.893 118.700 0.030 0.000 2.741 117 N HA -0.177 4.563 4.740 0.000 0.000 0.251 117 N C 1.138 176.778 175.510 0.217 0.000 1.112 117 N CA 1.162 54.311 53.050 0.164 0.000 0.750 117 N CB -1.005 37.495 38.487 0.023 0.000 1.119 117 N HN 0.703 nan 8.380 nan 0.000 0.561 118 E N 0.086 120.479 120.200 0.321 0.000 2.153 118 E HA -0.207 4.143 4.350 0.000 0.000 0.194 118 E C 1.667 178.480 176.600 0.355 0.000 0.988 118 E CA 1.548 58.158 56.400 0.351 0.000 0.811 118 E CB -0.068 29.882 29.700 0.417 0.000 0.746 118 E HN 0.845 nan 8.360 nan 0.000 0.466 119 H N -1.092 118.058 119.070 0.133 0.000 2.546 119 H HA 0.017 4.574 4.556 0.000 0.000 0.277 119 H C 1.943 177.301 175.328 0.050 0.000 1.004 119 H CA 0.516 56.622 56.048 0.098 0.000 1.231 119 H CB -0.109 29.696 29.762 0.071 0.000 1.382 119 H HN 0.150 nan 8.280 nan 0.000 0.580 120 L N 0.052 121.026 121.223 -0.415 0.000 2.027 120 L HA -0.024 4.316 4.340 0.000 0.000 0.206 120 L C 2.494 179.237 176.870 -0.211 0.000 1.074 120 L CA 1.420 56.027 54.840 -0.388 0.000 0.745 120 L CB -0.201 41.658 42.059 -0.334 0.000 0.898 120 L HN 0.322 nan 8.230 nan 0.000 0.433 121 R N -2.206 118.182 120.500 -0.186 0.000 2.342 121 R HA 0.156 4.496 4.340 0.000 0.000 0.204 121 R C 0.054 176.170 176.300 -0.307 0.000 0.882 121 R CA -0.158 55.780 56.100 -0.270 0.000 1.041 121 R CB 0.347 30.426 30.300 -0.368 0.000 1.188 121 R HN 0.139 nan 8.270 nan 0.000 0.598 122 Y N 1.032 121.263 120.300 -0.115 0.000 2.314 122 Y HA 0.252 4.802 4.550 0.000 0.000 0.334 122 Y C 0.752 176.563 175.900 -0.148 0.000 1.266 122 Y CA -0.574 57.447 58.100 -0.131 0.000 1.391 122 Y CB 0.619 39.039 38.460 -0.066 0.000 1.306 122 Y HN 0.019 nan 8.280 nan 0.000 0.558 123 A N 1.594 124.350 122.820 -0.106 0.000 2.310 123 A HA 0.740 5.060 4.320 0.000 0.000 0.299 123 A C -0.418 177.165 177.584 -0.002 0.000 1.147 123 A CA -0.383 51.510 52.037 -0.239 0.000 0.818 123 A CB 0.048 18.552 19.000 -0.827 0.000 1.096 123 A HN 0.803 nan 8.150 nan 0.000 0.495 124 A N 1.755 124.629 122.820 0.091 0.000 2.304 124 A HA 0.706 5.026 4.320 0.000 0.000 0.301 124 A C 0.764 178.458 177.584 0.182 0.000 1.132 124 A CA 0.111 52.224 52.037 0.127 0.000 0.819 124 A CB 0.421 19.443 19.000 0.036 0.000 1.094 124 A HN 1.543 nan 8.150 nan 0.000 0.492 125 G N -0.606 108.225 108.800 0.053 0.000 2.543 125 G HA2 0.464 4.425 3.960 0.000 0.000 0.290 125 G HA3 0.464 4.425 3.960 0.000 0.000 0.290 125 G C 0.422 175.278 174.900 -0.074 0.000 1.310 125 G CA -0.044 45.025 45.100 -0.052 0.000 1.025 125 G HN 0.825 nan 8.290 nan 0.000 0.502 126 R N -2.066 118.421 120.500 -0.021 0.000 3.062 126 R HA 0.198 4.539 4.340 0.000 0.000 0.161 126 R C 0.232 176.658 176.300 0.210 0.000 0.778 126 R CA -0.117 55.998 56.100 0.025 0.000 1.168 126 R CB -0.101 30.217 30.300 0.029 0.000 1.618 126 R HN 0.443 nan 8.270 nan 0.000 0.566 127 E N 1.447 121.769 120.200 0.203 0.000 2.398 127 E HA 0.107 4.457 4.350 0.000 0.000 0.263 127 E C -0.832 176.027 176.600 0.432 0.000 1.046 127 E CA 0.143 56.690 56.400 0.245 0.000 0.908 127 E CB 0.718 30.484 29.700 0.111 0.000 0.963 127 E HN 0.121 nan 8.360 nan 0.000 0.431 128 R N 3.084 123.727 120.500 0.239 0.000 2.368 128 R HA 0.371 4.711 4.340 0.000 0.000 0.302 128 R C -0.990 175.246 176.300 -0.107 0.000 1.002 128 R CA -0.839 55.257 56.100 -0.007 0.000 0.929 128 R CB 0.526 30.552 30.300 -0.457 0.000 1.073 128 R HN 0.401 nan 8.270 nan 0.000 0.464 129 L N 5.206 126.288 121.223 -0.236 0.000 2.264 129 L HA 0.390 4.731 4.340 0.000 0.000 0.289 129 L C -1.440 175.237 176.870 -0.321 0.000 1.044 129 L CA -0.105 54.597 54.840 -0.231 0.000 0.807 129 L CB 1.020 42.971 42.059 -0.181 0.000 1.192 129 L HN 0.676 nan 8.230 nan 0.000 0.425 130 C N 5.081 124.229 119.300 -0.254 0.000 2.408 130 C HA 0.798 5.258 4.460 0.000 0.000 0.321 130 C C -0.095 174.740 174.990 -0.258 0.000 1.245 130 C CA -0.908 57.957 59.018 -0.255 0.000 1.523 130 C CB 1.245 28.908 27.740 -0.128 0.000 2.178 130 C HN 0.738 nan 8.230 nan 0.000 0.488 131 V N 0.765 120.467 119.914 -0.354 0.000 2.864 131 V HA 0.707 4.828 4.120 0.000 0.000 0.314 131 V C -0.706 175.304 176.094 -0.141 0.000 1.073 131 V CA -0.461 61.626 62.300 -0.354 0.000 0.956 131 V CB 1.919 33.240 31.823 -0.837 0.000 1.023 131 V HN 0.798 nan 8.190 nan 0.000 0.435 132 E N 3.400 123.608 120.200 0.014 0.000 2.166 132 E HA 0.353 4.703 4.350 0.000 0.000 0.275 132 E C -1.472 175.350 176.600 0.370 0.000 0.941 132 E CA -0.180 56.310 56.400 0.150 0.000 0.784 132 E CB 2.504 32.266 29.700 0.103 0.000 1.115 132 E HN 0.927 nan 8.360 nan 0.000 0.399 133 W N 3.972 125.384 121.300 0.186 0.000 3.326 133 W HA 0.087 4.747 4.660 0.000 0.000 0.333 133 W C -0.521 176.164 176.519 0.276 0.000 1.108 133 W CA -0.687 56.816 57.345 0.263 0.000 1.245 133 W CB 0.867 30.590 29.460 0.438 0.000 1.331 133 W HN 0.448 nan 8.180 nan 0.000 0.464 134 K N 3.440 123.525 120.400 -0.525 0.000 3.016 134 K HA -0.218 4.102 4.320 0.000 0.000 0.262 134 K C 0.772 177.408 176.600 0.061 0.000 1.043 134 K CA 1.669 57.739 56.287 -0.361 0.000 0.761 134 K CB -1.699 30.507 32.500 -0.491 0.000 1.230 134 K HN 1.287 nan 8.250 nan 0.000 0.485 135 G N -1.411 107.419 108.800 0.051 0.000 2.179 135 G HA2 -0.301 3.659 3.960 0.000 0.000 0.260 135 G HA3 -0.301 3.659 3.960 0.000 0.000 0.260 135 G C -0.175 174.717 174.900 -0.013 0.000 0.977 135 G CA 0.503 45.609 45.100 0.010 0.000 0.641 135 G HN 0.260 nan 8.290 nan 0.000 0.533 136 W N 0.712 122.026 121.300 0.025 0.000 2.390 136 W HA 0.743 5.403 4.660 0.000 0.000 0.312 136 W C 0.807 177.378 176.519 0.087 0.000 1.123 136 W CA -0.924 56.465 57.345 0.073 0.000 1.202 136 W CB 0.771 30.295 29.460 0.107 0.000 1.251 136 W HN 0.169 nan 8.180 nan 0.000 0.511 137 R N 3.711 124.355 120.500 0.241 0.000 2.254 137 R HA 0.616 4.956 4.340 0.000 0.000 0.318 137 R C -0.916 175.517 176.300 0.222 0.000 1.031 137 R CA -0.243 55.962 56.100 0.176 0.000 0.905 137 R CB 0.353 30.721 30.300 0.113 0.000 1.050 137 R HN 0.547 nan 8.270 nan 0.000 0.456 138 I N 3.509 124.108 120.570 0.048 0.000 2.498 138 I HA 0.222 4.393 4.170 0.000 0.000 0.290 138 I C -0.557 175.360 176.117 -0.332 0.000 1.032 138 I CA -0.690 60.563 61.300 -0.079 0.000 1.073 138 I CB 2.093 40.024 38.000 -0.116 0.000 1.251 138 I HN 0.614 nan 8.210 nan 0.000 0.426 139 N N 7.903 126.299 118.700 -0.506 0.000 2.621 139 N HA 0.389 5.129 4.740 0.000 0.000 0.237 139 N C -2.789 172.343 175.510 -0.630 0.000 0.997 139 N CA -1.472 51.151 53.050 -0.712 0.000 0.918 139 N CB 1.536 39.261 38.487 -1.269 0.000 1.122 139 N HN 0.205 nan 8.380 nan 0.000 0.510 140 P HA 0.219 nan 4.420 nan 0.000 0.287 140 P C -0.925 176.114 177.300 -0.435 0.000 1.281 140 P CA -0.093 62.793 63.100 -0.356 0.000 0.781 140 P CB 1.349 32.973 31.700 -0.126 0.000 0.903 141 Q N 0.975 120.536 119.800 -0.398 0.000 2.633 141 Q HA 0.668 5.008 4.340 0.000 0.000 0.292 141 Q C -1.102 175.057 176.000 0.264 0.000 1.089 141 Q CA -1.243 54.472 55.803 -0.145 0.000 0.811 141 Q CB 2.196 30.849 28.738 -0.141 0.000 1.472 141 Q HN 0.102 nan 8.270 nan 0.000 0.464 142 V N 0.596 120.842 119.914 0.555 0.000 2.443 142 V HA 0.152 4.272 4.120 0.000 0.000 0.293 142 V C 0.617 177.052 176.094 0.569 0.000 1.021 142 V CA -0.553 62.064 62.300 0.530 0.000 0.848 142 V CB 0.875 32.973 31.823 0.458 0.000 0.998 142 V HN 1.121 nan 8.190 nan 0.000 0.424 143 C N 4.307 123.949 119.300 0.570 0.000 5.875 143 C HA -0.397 4.064 4.460 0.000 0.000 0.327 143 C C 2.155 177.536 174.990 0.652 0.000 2.430 143 C CA 2.436 61.783 59.018 0.549 0.000 2.195 143 C CB -1.708 26.149 27.740 0.194 0.000 3.235 143 C HN 1.017 nan 8.230 nan 0.000 0.265 144 Y N 1.689 122.156 120.300 0.278 0.000 2.241 144 Y HA -0.223 4.328 4.550 0.000 0.000 0.286 144 Y C 2.177 178.410 175.900 0.555 0.000 1.166 144 Y CA 1.875 60.171 58.100 0.327 0.000 1.203 144 Y CB -0.381 38.289 38.460 0.350 0.000 0.977 144 Y HN 0.631 nan 8.280 nan 0.000 0.529 145 D N 0.501 121.257 120.400 0.593 0.000 2.203 145 D HA -0.243 4.397 4.640 0.000 0.000 0.199 145 D C 2.030 178.637 176.300 0.511 0.000 0.997 145 D CA 1.324 55.684 54.000 0.600 0.000 0.863 145 D CB -0.482 40.764 40.800 0.744 0.000 0.928 145 D HN 0.387 nan 8.370 nan 0.000 0.458 146 L N 1.025 122.478 121.223 0.383 0.000 2.189 146 L HA -0.148 4.193 4.340 0.000 0.000 0.214 146 L C 1.747 178.575 176.870 -0.070 0.000 1.097 146 L CA 1.587 56.374 54.840 -0.089 0.000 0.764 146 L CB -0.196 41.636 42.059 -0.377 0.000 0.900 146 L HN -0.106 nan 8.230 nan 0.000 0.436 147 R N -1.539 118.910 120.500 -0.085 0.000 2.319 147 R HA 0.066 4.406 4.340 0.000 0.000 0.204 147 R C -0.419 175.325 176.300 -0.927 0.000 0.954 147 R CA 0.049 55.852 56.100 -0.495 0.000 1.066 147 R CB -0.153 29.752 30.300 -0.658 0.000 0.991 147 R HN 0.231 nan 8.270 nan 0.000 0.486 148 F N 0.857 120.703 119.950 -0.175 0.000 2.564 148 F HA 0.289 4.816 4.527 0.000 0.000 0.361 148 F C -1.530 174.285 175.800 0.025 0.000 1.161 148 F CA -2.437 55.462 58.000 -0.168 0.000 1.198 148 F CB 1.694 40.376 39.000 -0.529 0.000 1.424 148 F HN -0.156 nan 8.300 nan 0.000 0.517 149 P HA -0.114 nan 4.420 nan 0.000 0.221 149 P C 1.526 178.903 177.300 0.130 0.000 1.150 149 P CA 1.020 64.178 63.100 0.096 0.000 0.800 149 P CB 0.549 32.256 31.700 0.012 0.000 0.787 150 V N -0.625 119.360 119.914 0.118 0.000 2.379 150 V HA -0.178 3.942 4.120 0.000 0.000 0.245 150 V C 2.423 178.671 176.094 0.256 0.000 1.044 150 V CA 1.502 63.820 62.300 0.030 0.000 1.036 150 V CB -1.463 30.313 31.823 -0.079 0.000 0.664 150 V HN -0.041 nan 8.190 nan 0.000 0.453 151 F N 0.013 120.106 119.950 0.238 0.000 2.293 151 F HA -0.171 4.356 4.527 0.000 0.000 0.300 151 F C 2.173 178.144 175.800 0.285 0.000 1.086 151 F CA 1.434 59.615 58.000 0.303 0.000 1.375 151 F CB -0.069 39.179 39.000 0.413 0.000 1.045 151 F HN 0.136 nan 8.300 nan 0.000 0.516 152 C N 0.068 119.574 119.300 0.343 0.000 2.562 152 C HA 0.133 4.593 4.460 0.000 0.000 0.266 152 C C 1.093 176.274 174.990 0.317 0.000 1.382 152 C CA -0.404 58.788 59.018 0.289 0.000 1.742 152 C CB -1.820 26.135 27.740 0.359 0.000 1.812 152 C HN 0.092 nan 8.230 nan 0.000 0.559 153 R N 2.538 123.207 120.500 0.283 0.000 2.449 153 R HA 0.050 4.390 4.340 0.000 0.000 0.296 153 R C -0.029 176.431 176.300 0.268 0.000 1.047 153 R CA 0.324 56.595 56.100 0.284 0.000 1.018 153 R CB -0.343 30.143 30.300 0.311 0.000 0.962 153 R HN 0.447 nan 8.270 nan 0.000 0.428 154 N N 3.780 122.531 118.700 0.086 0.000 2.448 154 N HA 0.065 4.805 4.740 0.000 0.000 0.250 154 N C -0.597 174.830 175.510 -0.138 0.000 1.136 154 N CA -0.309 52.516 53.050 -0.375 0.000 0.953 154 N CB 0.356 38.447 38.487 -0.661 0.000 1.251 154 N HN 0.334 nan 8.380 nan 0.000 0.502 155 R N 1.917 122.368 120.500 -0.082 0.000 2.560 155 R HA 0.222 4.563 4.340 0.000 0.000 0.270 155 R C -0.612 175.681 176.300 -0.011 0.000 1.074 155 R CA -0.320 55.774 56.100 -0.011 0.000 1.140 155 R CB 1.089 31.340 30.300 -0.081 0.000 1.073 155 R HN 0.413 nan 8.270 nan 0.000 0.527 156 F N 1.488 121.374 119.950 -0.106 0.000 2.436 156 F HA 0.123 4.650 4.527 0.000 0.000 0.340 156 F C 0.113 175.853 175.800 -0.099 0.000 1.113 156 F CA -0.339 57.596 58.000 -0.108 0.000 1.022 156 F CB 1.038 39.983 39.000 -0.091 0.000 1.128 156 F HN 0.718 nan 8.300 nan 0.000 0.466 157 D N 3.469 123.347 120.400 -0.870 0.000 2.800 157 D HA -0.174 4.466 4.640 0.000 0.000 0.232 157 D C -0.418 175.692 176.300 -0.318 0.000 1.137 157 D CA 1.096 54.697 54.000 -0.666 0.000 0.718 157 D CB -0.835 39.569 40.800 -0.659 0.000 1.084 157 D HN 0.255 nan 8.370 nan 0.000 0.432 158 V N -0.458 119.301 119.914 -0.258 0.000 3.430 158 V HA 0.131 4.252 4.120 0.000 0.000 0.211 158 V C 2.142 178.141 176.094 -0.158 0.000 1.173 158 V CA 0.775 62.965 62.300 -0.184 0.000 1.310 158 V CB -0.373 31.345 31.823 -0.175 0.000 1.361 158 V HN 0.149 nan 8.190 nan 0.000 0.512 159 E N 0.478 120.593 120.200 -0.141 0.000 2.152 159 E HA -0.006 4.344 4.350 0.000 0.000 0.192 159 E C 0.568 177.098 176.600 -0.116 0.000 0.983 159 E CA 0.673 57.009 56.400 -0.107 0.000 0.818 159 E CB 0.186 29.843 29.700 -0.072 0.000 0.758 159 E HN 0.378 nan 8.360 nan 0.000 0.467 160 R N 1.112 121.518 120.500 -0.156 0.000 2.561 160 R HA 0.277 4.617 4.340 0.000 0.000 0.297 160 R C -2.668 173.491 176.300 -0.235 0.000 0.969 160 R CA -2.250 53.752 56.100 -0.163 0.000 0.879 160 R CB 1.735 31.951 30.300 -0.140 0.000 1.178 160 R HN -0.077 nan 8.270 nan 0.000 0.445 161 P HA -0.011 nan 4.420 nan 0.000 0.271 161 P C 0.501 177.633 177.300 -0.281 0.000 1.226 161 P CA 0.522 63.486 63.100 -0.227 0.000 0.765 161 P CB 0.850 32.461 31.700 -0.148 0.000 0.835 162 G N 2.610 111.148 108.800 -0.436 0.000 2.203 162 G HA2 -0.261 3.700 3.960 0.000 0.000 0.263 162 G HA3 -0.261 3.700 3.960 0.000 0.000 0.263 162 G C -0.088 174.546 174.900 -0.443 0.000 1.012 162 G CA 0.251 45.080 45.100 -0.451 0.000 0.749 162 G HN 0.651 nan 8.290 nan 0.000 0.512 163 Q N -1.555 117.890 119.800 -0.592 0.000 2.544 163 Q HA 0.726 5.066 4.340 0.000 0.000 0.291 163 Q C 0.268 176.120 176.000 -0.248 0.000 1.068 163 Q CA -1.173 54.487 55.803 -0.238 0.000 0.785 163 Q CB 1.560 30.208 28.738 -0.149 0.000 1.481 163 Q HN 0.207 nan 8.270 nan 0.000 0.430 164 L N 1.361 122.589 121.223 0.008 0.000 2.473 164 L HA -0.005 4.336 4.340 0.000 0.000 0.268 164 L C 0.746 177.506 176.870 -0.184 0.000 1.215 164 L CA -0.112 54.688 54.840 -0.067 0.000 0.823 164 L CB 0.319 42.318 42.059 -0.101 0.000 1.099 164 L HN 0.704 nan 8.230 nan 0.000 0.483 165 D N 0.901 121.145 120.400 -0.259 0.000 2.158 165 D HA -0.122 4.518 4.640 0.000 0.000 0.197 165 D C -0.076 176.205 176.300 -0.031 0.000 0.995 165 D CA 1.754 55.653 54.000 -0.167 0.000 0.846 165 D CB 0.002 40.738 40.800 -0.107 0.000 0.941 165 D HN 0.332 nan 8.370 nan 0.000 0.456 166 F N -2.503 117.444 119.950 -0.004 0.000 2.685 166 F HA 0.465 4.992 4.527 0.000 0.000 0.315 166 F C 0.125 175.970 175.800 0.076 0.000 1.126 166 F CA -1.079 56.932 58.000 0.019 0.000 0.950 166 F CB 0.936 39.935 39.000 -0.002 0.000 1.360 166 F HN -0.425 nan 8.300 nan 0.000 0.469 167 D N 0.294 120.948 120.400 0.423 0.000 2.454 167 D HA 0.202 4.842 4.640 0.000 0.000 0.219 167 D C -0.513 176.178 176.300 0.651 0.000 1.081 167 D CA 0.801 55.042 54.000 0.402 0.000 0.867 167 D CB 1.571 42.513 40.800 0.236 0.000 1.054 167 D HN 0.369 nan 8.370 nan 0.000 0.500 168 L N 0.899 122.489 121.223 0.611 0.000 2.464 168 L HA 0.368 4.708 4.340 0.000 0.000 0.266 168 L C -1.502 175.472 176.870 0.174 0.000 0.965 168 L CA -0.469 54.645 54.840 0.456 0.000 0.833 168 L CB 2.487 44.765 42.059 0.366 0.000 1.296 168 L HN -0.270 nan 8.230 nan 0.000 0.405 169 Q N 4.144 123.994 119.800 0.085 0.000 2.337 169 Q HA 0.773 5.114 4.340 0.000 0.000 0.266 169 Q C -1.910 173.949 176.000 -0.235 0.000 1.023 169 Q CA -0.677 54.970 55.803 -0.259 0.000 0.829 169 Q CB 1.739 30.364 28.738 -0.188 0.000 1.306 169 Q HN 0.803 nan 8.270 nan 0.000 0.449 170 L N 3.346 124.305 121.223 -0.440 0.000 2.354 170 L HA 0.641 4.981 4.340 0.000 0.000 0.269 170 L C -1.127 175.390 176.870 -0.589 0.000 1.005 170 L CA -0.871 53.801 54.840 -0.280 0.000 0.819 170 L CB 1.471 43.474 42.059 -0.092 0.000 1.311 170 L HN 0.621 nan 8.230 nan 0.000 0.423 171 F N 1.553 121.555 119.950 0.087 0.000 2.539 171 F HA 0.530 5.057 4.527 0.000 0.000 0.318 171 F C -0.026 175.945 175.800 0.285 0.000 1.135 171 F CA -1.007 57.103 58.000 0.184 0.000 0.915 171 F CB 2.159 41.248 39.000 0.149 0.000 1.176 171 F HN 0.127 nan 8.300 nan 0.000 0.440 172 V N 0.823 120.993 119.914 0.426 0.000 2.483 172 V HA 1.015 5.135 4.120 0.000 0.000 0.295 172 V C -0.538 175.760 176.094 0.339 0.000 1.035 172 V CA -0.573 61.932 62.300 0.342 0.000 0.896 172 V CB 1.040 33.010 31.823 0.245 0.000 0.986 172 V HN 1.025 nan 8.190 nan 0.000 0.447 173 A N 3.597 126.546 122.820 0.215 0.000 2.609 173 A HA 0.756 5.077 4.320 0.000 0.000 0.291 173 A C -0.820 176.722 177.584 -0.071 0.000 1.096 173 A CA -0.864 51.228 52.037 0.091 0.000 0.684 173 A CB 1.758 20.775 19.000 0.029 0.000 1.282 173 A HN 0.845 nan 8.150 nan 0.000 0.412 174 N N 1.695 120.306 118.700 -0.149 0.000 2.804 174 N HA 0.146 4.886 4.740 0.000 0.000 0.251 174 N C -1.721 173.783 175.510 -0.011 0.000 1.250 174 N CA -0.040 52.881 53.050 -0.214 0.000 0.820 174 N CB 1.027 39.355 38.487 -0.265 0.000 1.156 174 N HN 0.706 nan 8.380 nan 0.000 0.512 175 W N 3.822 125.004 121.300 -0.196 0.000 2.294 175 W HA 0.382 5.042 4.660 0.000 0.000 0.314 175 W C -2.788 173.659 176.519 -0.120 0.000 1.044 175 W CA -1.799 55.389 57.345 -0.261 0.000 1.284 175 W CB 1.210 30.328 29.460 -0.571 0.000 1.231 175 W HN 0.211 nan 8.180 nan 0.000 0.419 176 P HA -0.040 nan 4.420 nan 0.000 0.269 176 P C 1.011 178.289 177.300 -0.036 0.000 1.209 176 P CA 0.648 63.559 63.100 -0.316 0.000 0.776 176 P CB 0.812 32.332 31.700 -0.300 0.000 0.876 177 S N 1.832 117.482 115.700 -0.083 0.000 2.442 177 S HA -0.178 4.292 4.470 0.000 0.000 0.236 177 S C 1.870 176.539 174.600 0.115 0.000 1.007 177 S CA 0.947 59.195 58.200 0.080 0.000 0.965 177 S CB -1.266 62.059 63.200 0.209 0.000 0.773 177 S HN 0.471 nan 8.310 nan 0.000 0.504 178 A N 2.165 125.024 122.820 0.066 0.000 1.978 178 A HA -0.023 4.297 4.320 0.000 0.000 0.220 178 A C 2.141 179.789 177.584 0.108 0.000 1.170 178 A CA 1.215 53.291 52.037 0.066 0.000 0.636 178 A CB -0.365 18.653 19.000 0.031 0.000 0.810 178 A HN 0.615 nan 8.150 nan 0.000 0.448 179 R N -1.413 119.189 120.500 0.171 0.000 2.652 179 R HA 0.400 4.740 4.340 0.000 0.000 0.372 179 R C 1.494 178.103 176.300 0.516 0.000 1.104 179 R CA 0.414 56.696 56.100 0.303 0.000 1.072 179 R CB 0.218 30.645 30.300 0.212 0.000 1.367 179 R HN 0.393 nan 8.270 nan 0.000 0.577 180 A N 0.580 123.605 122.820 0.342 0.000 1.940 180 A HA -0.258 4.062 4.320 0.000 0.000 0.219 180 A C 1.781 179.508 177.584 0.239 0.000 1.176 180 A CA 1.238 53.427 52.037 0.253 0.000 0.631 180 A CB -0.471 18.638 19.000 0.181 0.000 0.814 180 A HN 0.529 nan 8.150 nan 0.000 0.446 181 Y N 0.690 121.069 120.300 0.132 0.000 2.165 181 Y HA -0.171 4.379 4.550 0.000 0.000 0.286 181 Y C 2.614 178.549 175.900 0.058 0.000 1.155 181 Y CA 1.402 59.547 58.100 0.076 0.000 1.164 181 Y CB -0.526 37.971 38.460 0.061 0.000 0.978 181 Y HN 0.318 nan 8.280 nan 0.000 0.513 182 A N 1.054 123.979 122.820 0.175 0.000 1.877 182 A HA -0.230 4.091 4.320 0.000 0.000 0.216 182 A C 2.300 179.796 177.584 -0.146 0.000 1.186 182 A CA 1.469 53.557 52.037 0.084 0.000 0.620 182 A CB -1.763 17.471 19.000 0.391 0.000 0.822 182 A HN 0.868 nan 8.150 nan 0.000 0.443 183 W N 1.167 122.138 121.300 -0.548 0.000 2.317 183 W HA -0.232 4.428 4.660 0.000 0.000 0.318 183 W C 1.816 177.943 176.519 -0.654 0.000 1.227 183 W CA 2.255 58.909 57.345 -1.152 0.000 1.269 183 W CB -0.354 28.194 29.460 -1.520 0.000 1.155 183 W HN 0.321 nan 8.180 nan 0.000 0.484 184 K N -0.319 119.845 120.400 -0.393 0.000 2.026 184 K HA -0.155 4.166 4.320 0.000 0.000 0.208 184 K C 2.054 178.370 176.600 -0.472 0.000 1.048 184 K CA 2.361 58.394 56.287 -0.422 0.000 0.929 184 K CB -0.663 31.725 32.500 -0.188 0.000 0.713 184 K HN 0.068 nan 8.250 nan 0.000 0.439 185 T N 1.989 116.240 114.554 -0.504 0.000 2.737 185 T HA -0.069 4.281 4.350 0.000 0.000 0.265 185 T C 1.905 176.376 174.700 -0.381 0.000 1.038 185 T CA 0.982 62.802 62.100 -0.467 0.000 1.144 185 T CB -0.161 68.339 68.868 -0.613 0.000 0.866 185 T HN 0.095 nan 8.240 nan 0.000 0.434 186 L N 0.484 121.461 121.223 -0.410 0.000 2.046 186 L HA -0.038 4.302 4.340 0.000 0.000 0.208 186 L C 2.487 179.089 176.870 -0.447 0.000 1.077 186 L CA 1.025 55.637 54.840 -0.379 0.000 0.747 186 L CB -0.647 41.189 42.059 -0.372 0.000 0.896 186 L HN 0.256 nan 8.230 nan 0.000 0.432 187 L N -0.540 120.308 121.223 -0.625 0.000 2.012 187 L HA -0.244 4.097 4.340 0.000 0.000 0.210 187 L C 2.832 179.510 176.870 -0.320 0.000 1.073 187 L CA 1.453 55.949 54.840 -0.573 0.000 0.748 187 L CB -0.499 41.111 42.059 -0.750 0.000 0.891 187 L HN 0.210 nan 8.230 nan 0.000 0.431 188 R N -0.210 120.106 120.500 -0.306 0.000 2.081 188 R HA -0.116 4.224 4.340 0.000 0.000 0.235 188 R C 2.457 178.662 176.300 -0.158 0.000 1.131 188 R CA 1.324 57.297 56.100 -0.211 0.000 0.960 188 R CB -0.525 29.649 30.300 -0.210 0.000 0.856 188 R HN 0.362 nan 8.270 nan 0.000 0.436 189 A N 1.150 123.870 122.820 -0.167 0.000 1.902 189 A HA -0.139 4.182 4.320 0.000 0.000 0.217 189 A C 1.965 179.514 177.584 -0.058 0.000 1.181 189 A CA 1.125 53.097 52.037 -0.109 0.000 0.623 189 A CB -0.266 18.663 19.000 -0.119 0.000 0.818 189 A HN 0.092 nan 8.150 nan 0.000 0.443 190 R N -0.246 120.216 120.500 -0.063 0.000 2.081 190 R HA -0.102 4.239 4.340 0.000 0.000 0.235 190 R C 2.439 178.792 176.300 0.088 0.000 1.131 190 R CA 1.467 57.592 56.100 0.041 0.000 0.960 190 R CB -1.256 29.097 30.300 0.088 0.000 0.856 190 R HN 0.531 nan 8.270 nan 0.000 0.436 191 A N 1.214 124.059 122.820 0.041 0.000 1.908 191 A HA -0.137 4.183 4.320 0.000 0.000 0.218 191 A C 2.353 179.962 177.584 0.042 0.000 1.181 191 A CA 1.319 53.386 52.037 0.049 0.000 0.627 191 A CB -0.514 18.466 19.000 -0.033 0.000 0.818 191 A HN 0.200 nan 8.150 nan 0.000 0.445 192 I N 0.158 120.729 120.570 0.001 0.000 2.163 192 I HA -0.271 3.899 4.170 0.000 0.000 0.240 192 I C 2.700 178.865 176.117 0.081 0.000 1.081 192 I CA 1.813 63.123 61.300 0.017 0.000 1.353 192 I CB -0.469 37.516 38.000 -0.025 0.000 1.054 192 I HN 0.639 nan 8.210 nan 0.000 0.407 193 E N 0.488 120.728 120.200 0.067 0.000 2.152 193 E HA -0.171 4.179 4.350 0.000 0.000 0.192 193 E C 1.160 177.819 176.600 0.097 0.000 0.983 193 E CA 1.025 57.474 56.400 0.082 0.000 0.818 193 E CB -0.281 29.455 29.700 0.060 0.000 0.758 193 E HN 0.436 nan 8.360 nan 0.000 0.467 194 N N 0.869 119.637 118.700 0.113 0.000 2.280 194 N HA 0.076 4.816 4.740 0.000 0.000 0.192 194 N C -0.236 175.329 175.510 0.092 0.000 1.109 194 N CA 0.066 53.176 53.050 0.099 0.000 0.855 194 N CB 0.437 39.035 38.487 0.184 0.000 0.974 194 N HN 0.090 nan 8.380 nan 0.000 0.482 195 L N 0.157 121.468 121.223 0.147 0.000 3.762 195 L HA -0.234 4.106 4.340 0.000 0.000 0.460 195 L C 0.085 177.071 176.870 0.192 0.000 1.255 195 L CA 0.569 55.535 54.840 0.209 0.000 0.783 195 L CB -3.208 38.944 42.059 0.155 0.000 1.600 195 L HN 0.386 nan 8.230 nan 0.000 0.862 196 C N -3.906 115.519 119.300 0.208 0.000 3.291 196 C HA 0.753 5.214 4.460 0.000 0.000 0.316 196 C C 0.361 175.489 174.990 0.229 0.000 1.391 196 C CA -1.602 57.579 59.018 0.271 0.000 1.394 196 C CB 1.634 29.589 27.740 0.358 0.000 1.744 196 C HN 0.141 nan 8.230 nan 0.000 0.461 197 F N 0.857 121.024 119.950 0.362 0.000 2.410 197 F HA 0.585 5.112 4.527 0.000 0.000 0.334 197 F C 0.617 176.527 175.800 0.183 0.000 1.134 197 F CA 0.158 58.306 58.000 0.247 0.000 1.227 197 F CB 1.184 40.341 39.000 0.262 0.000 1.194 197 F HN 0.494 nan 8.300 nan 0.000 0.571 198 V N 2.113 122.211 119.914 0.306 0.000 2.588 198 V HA 0.768 4.889 4.120 0.000 0.000 0.304 198 V C -0.648 175.535 176.094 0.149 0.000 1.042 198 V CA -0.871 61.549 62.300 0.200 0.000 0.877 198 V CB 1.627 33.538 31.823 0.146 0.000 0.996 198 V HN 0.883 nan 8.190 nan 0.000 0.425 199 A N 3.794 126.685 122.820 0.118 0.000 2.343 199 A HA 1.008 5.328 4.320 0.000 0.000 0.316 199 A C -0.405 177.255 177.584 0.126 0.000 1.104 199 A CA -0.224 51.867 52.037 0.089 0.000 0.768 199 A CB 1.700 20.730 19.000 0.051 0.000 1.213 199 A HN 1.534 nan 8.150 nan 0.000 0.456 200 A N 1.577 124.483 122.820 0.144 0.000 2.455 200 A HA 0.712 5.032 4.320 0.000 0.000 0.300 200 A C -1.326 176.457 177.584 0.331 0.000 1.040 200 A CA -0.429 51.763 52.037 0.259 0.000 0.697 200 A CB 1.537 20.589 19.000 0.086 0.000 1.265 200 A HN 1.295 nan 8.150 nan 0.000 0.407 201 V N 2.532 122.671 119.914 0.376 0.000 2.531 201 V HA 0.549 4.669 4.120 0.000 0.000 0.301 201 V C -0.579 175.651 176.094 0.227 0.000 1.034 201 V CA -0.669 61.791 62.300 0.267 0.000 0.865 201 V CB 1.861 33.776 31.823 0.154 0.000 0.995 201 V HN 0.931 nan 8.190 nan 0.000 0.424 202 N N 3.229 121.987 118.700 0.096 0.000 2.240 202 N HA 0.542 5.282 4.740 0.000 0.000 0.302 202 N C -0.260 175.219 175.510 -0.052 0.000 1.106 202 N CA -0.906 52.065 53.050 -0.132 0.000 0.778 202 N CB 2.100 40.268 38.487 -0.532 0.000 1.431 202 N HN 0.763 nan 8.380 nan 0.000 0.479 203 R N 0.469 120.915 120.500 -0.090 0.000 2.738 203 R HA 0.586 4.927 4.340 0.000 0.000 0.275 203 R C 0.043 176.324 176.300 -0.031 0.000 1.121 203 R CA -0.637 55.434 56.100 -0.048 0.000 1.207 203 R CB 0.060 30.271 30.300 -0.148 0.000 1.141 203 R HN 0.260 nan 8.270 nan 0.000 0.571 204 V N -3.369 116.556 119.914 0.019 0.000 3.181 204 V HA 0.897 5.017 4.120 0.000 0.000 0.314 204 V C 0.581 176.706 176.094 0.051 0.000 1.173 204 V CA -0.245 62.076 62.300 0.034 0.000 1.052 204 V CB 0.648 32.503 31.823 0.053 0.000 1.123 204 V HN 1.292 nan 8.190 nan 0.000 0.454 205 G N -0.367 108.463 108.800 0.050 0.000 2.660 205 G HA2 0.068 4.028 3.960 0.000 0.000 0.215 205 G HA3 0.068 4.028 3.960 0.000 0.000 0.215 205 G C -0.837 174.161 174.900 0.164 0.000 1.345 205 G CA -0.247 44.911 45.100 0.097 0.000 0.877 205 G HN 1.773 nan 8.290 nan 0.000 0.549 206 V N 1.951 121.952 119.914 0.144 0.000 2.540 206 V HA 0.596 4.716 4.120 0.000 0.000 0.302 206 V C 0.169 176.297 176.094 0.056 0.000 1.035 206 V CA 0.129 62.511 62.300 0.137 0.000 0.873 206 V CB 1.621 33.491 31.823 0.077 0.000 0.992 206 V HN 1.197 nan 8.190 nan 0.000 0.428 207 D N 3.247 123.682 120.400 0.057 0.000 2.451 207 D HA 0.279 4.920 4.640 0.000 0.000 0.259 207 D C 1.475 177.374 176.300 -0.669 0.000 1.201 207 D CA 0.094 53.979 54.000 -0.191 0.000 1.028 207 D CB 0.973 41.767 40.800 -0.011 0.000 1.095 207 D HN 0.509 nan 8.370 nan 0.000 0.539 208 G N -0.779 106.979 108.800 -1.737 0.000 2.479 208 G HA2 -0.251 3.709 3.960 0.000 0.000 0.220 208 G HA3 -0.251 3.709 3.960 0.000 0.000 0.220 208 G C 0.892 175.198 174.900 -0.990 0.000 1.115 208 G CA 0.304 44.232 45.100 -1.952 0.000 0.757 208 G HN 0.495 nan 8.290 nan 0.000 0.560 209 N N 0.492 118.716 118.700 -0.793 0.000 2.279 209 N HA 0.101 4.841 4.740 0.000 0.000 0.226 209 N C 0.468 175.864 175.510 -0.190 0.000 1.126 209 N CA -0.002 52.856 53.050 -0.320 0.000 0.846 209 N CB 0.515 38.914 38.487 -0.147 0.000 1.050 209 N HN 0.143 nan 8.380 nan 0.000 0.502 210 Q N -0.851 118.821 119.800 -0.213 0.000 2.460 210 Q HA -0.179 4.161 4.340 0.000 0.000 0.248 210 Q C -0.363 175.597 176.000 -0.066 0.000 0.847 210 Q CA 0.658 56.392 55.803 -0.114 0.000 1.214 210 Q CB -2.093 26.593 28.738 -0.087 0.000 1.523 210 Q HN 0.490 nan 8.270 nan 0.000 0.602 211 L N 1.395 122.577 121.223 -0.068 0.000 2.367 211 L HA 0.264 4.605 4.340 0.000 0.000 0.275 211 L C 0.767 177.529 176.870 -0.180 0.000 1.129 211 L CA -0.309 54.458 54.840 -0.123 0.000 0.839 211 L CB 0.427 42.400 42.059 -0.144 0.000 1.133 211 L HN 0.101 nan 8.230 nan 0.000 0.453 212 H N 2.914 121.799 119.070 -0.308 0.000 2.502 212 H HA 0.391 4.947 4.556 0.000 0.000 0.327 212 H C -1.486 173.570 175.328 -0.454 0.000 1.099 212 H CA -0.211 55.704 56.048 -0.221 0.000 1.323 212 H CB 0.741 30.439 29.762 -0.106 0.000 1.450 212 H HN 0.290 nan 8.280 nan 0.000 0.502 213 Y N 2.653 122.556 120.300 -0.662 0.000 2.376 213 Y HA 0.453 5.003 4.550 0.000 0.000 0.340 213 Y C 0.525 176.038 175.900 -0.644 0.000 0.965 213 Y CA -0.491 57.326 58.100 -0.473 0.000 1.078 213 Y CB 2.257 40.578 38.460 -0.232 0.000 1.193 213 Y HN 0.832 nan 8.280 nan 0.000 0.452 214 A N 1.992 124.683 122.820 -0.214 0.000 2.308 214 A HA 0.499 4.820 4.320 0.000 0.000 0.217 214 A C 1.685 179.269 177.584 -0.001 0.000 1.216 214 A CA 0.713 52.717 52.037 -0.056 0.000 0.864 214 A CB -0.739 18.308 19.000 0.078 0.000 0.902 214 A HN 1.268 nan 8.150 nan 0.000 0.499 215 G N 0.442 109.224 108.800 -0.031 0.000 2.950 215 G HA2 -0.370 3.591 3.960 0.000 0.000 0.299 215 G HA3 -0.370 3.591 3.960 0.000 0.000 0.299 215 G C 0.206 175.108 174.900 0.003 0.000 1.310 215 G CA 0.459 45.552 45.100 -0.012 0.000 0.994 215 G HN 0.801 nan 8.290 nan 0.000 0.575 216 D N 0.496 120.960 120.400 0.107 0.000 2.870 216 D HA -0.142 4.498 4.640 0.000 0.000 0.228 216 D C 0.618 177.138 176.300 0.367 0.000 1.147 216 D CA 1.408 55.542 54.000 0.225 0.000 0.757 216 D CB -1.674 39.307 40.800 0.302 0.000 1.091 216 D HN 0.817 nan 8.370 nan 0.000 0.429 217 S N -0.191 115.658 115.700 0.249 0.000 2.572 217 S HA 0.562 5.032 4.470 0.000 0.000 0.279 217 S C 0.604 175.302 174.600 0.162 0.000 1.341 217 S CA 0.298 58.652 58.200 0.257 0.000 1.043 217 S CB 1.877 65.181 63.200 0.175 0.000 0.887 217 S HN 0.586 nan 8.310 nan 0.000 0.516 218 A N 1.967 124.863 122.820 0.127 0.000 2.608 218 A HA 0.674 4.994 4.320 0.000 0.000 0.292 218 A C -1.485 176.125 177.584 0.042 0.000 1.066 218 A CA -0.654 51.416 52.037 0.055 0.000 0.676 218 A CB 1.111 20.114 19.000 0.006 0.000 1.277 218 A HN 0.574 nan 8.150 nan 0.000 0.413 219 V N 1.520 121.452 119.914 0.031 0.000 2.409 219 V HA 0.540 4.660 4.120 0.000 0.000 0.291 219 V C -0.636 175.490 176.094 0.053 0.000 1.020 219 V CA -0.120 62.209 62.300 0.048 0.000 0.848 219 V CB 1.158 32.998 31.823 0.028 0.000 0.990 219 V HN 0.655 nan 8.190 nan 0.000 0.430 220 I N 4.509 125.124 120.570 0.075 0.000 2.509 220 I HA 0.426 4.596 4.170 0.000 0.000 0.293 220 I C -0.239 175.885 176.117 0.012 0.000 1.020 220 I CA -0.618 60.681 61.300 -0.002 0.000 1.088 220 I CB 2.147 40.106 38.000 -0.067 0.000 1.267 220 I HN 0.751 nan 8.210 nan 0.000 0.430 221 D N 4.569 124.846 120.400 -0.204 0.000 2.433 221 D HA 0.051 4.691 4.640 0.000 0.000 0.255 221 D C 0.753 176.574 176.300 -0.799 0.000 1.226 221 D CA -0.356 53.227 54.000 -0.694 0.000 1.015 221 D CB 0.374 40.630 40.800 -0.907 0.000 1.091 221 D HN 0.468 nan 8.370 nan 0.000 0.527 222 F N -2.144 117.398 119.950 -0.680 0.000 2.722 222 F HA 0.180 4.707 4.527 0.000 0.000 0.298 222 F C 1.319 176.848 175.800 -0.452 0.000 1.175 222 F CA 0.034 57.746 58.000 -0.479 0.000 1.462 222 F CB -0.708 37.995 39.000 -0.495 0.000 1.111 222 F HN 0.101 nan 8.300 nan 0.000 0.592 223 L N 0.566 121.395 121.223 -0.655 0.000 2.607 223 L HA 0.410 4.750 4.340 0.000 0.000 0.228 223 L C 1.717 178.420 176.870 -0.279 0.000 1.123 223 L CA 0.463 55.063 54.840 -0.400 0.000 0.890 223 L CB -0.258 41.553 42.059 -0.414 0.000 1.103 223 L HN 0.465 nan 8.230 nan 0.000 0.468 224 G N -0.366 108.269 108.800 -0.276 0.000 2.143 224 G HA2 -0.225 3.735 3.960 0.000 0.000 0.249 224 G HA3 -0.225 3.735 3.960 0.000 0.000 0.249 224 G C 0.189 174.971 174.900 -0.197 0.000 0.981 224 G CA -0.242 44.738 45.100 -0.199 0.000 0.665 224 G HN 0.305 nan 8.290 nan 0.000 0.528 225 Q N 0.878 120.535 119.800 -0.238 0.000 2.278 225 Q HA 0.382 4.722 4.340 0.000 0.000 0.257 225 Q C -2.255 173.651 176.000 -0.157 0.000 0.928 225 Q CA -1.833 53.858 55.803 -0.187 0.000 0.932 225 Q CB 2.180 30.799 28.738 -0.200 0.000 1.221 225 Q HN 0.333 nan 8.270 nan 0.000 0.434 226 P HA -0.017 nan 4.420 nan 0.000 0.269 226 P C -0.088 177.182 177.300 -0.050 0.000 1.209 226 P CA 0.201 63.259 63.100 -0.070 0.000 0.776 226 P CB 1.162 32.830 31.700 -0.055 0.000 0.876 227 Q N 2.151 121.941 119.800 -0.017 0.000 2.387 227 Q HA 0.118 4.458 4.340 0.000 0.000 0.212 227 Q C 0.257 176.258 176.000 0.002 0.000 0.925 227 Q CA 0.545 56.348 55.803 0.000 0.000 0.901 227 Q CB 0.560 29.322 28.738 0.040 0.000 1.020 227 Q HN 0.418 nan 8.270 nan 0.000 0.545 228 V N -1.380 118.537 119.914 0.006 0.000 2.841 228 V HA 0.698 4.818 4.120 0.000 0.000 0.310 228 V C -1.299 174.804 176.094 0.015 0.000 1.090 228 V CA -0.901 61.404 62.300 0.009 0.000 0.930 228 V CB 1.804 33.633 31.823 0.010 0.000 1.014 228 V HN 0.233 nan 8.190 nan 0.000 0.425 229 E N 3.291 123.503 120.200 0.020 0.000 2.308 229 E HA 0.757 5.107 4.350 0.000 0.000 0.275 229 E C -1.474 175.152 176.600 0.044 0.000 0.890 229 E CA -0.881 55.539 56.400 0.034 0.000 0.754 229 E CB 2.549 32.263 29.700 0.024 0.000 1.207 229 E HN 1.024 nan 8.360 nan 0.000 0.426 230 I N 0.650 121.257 120.570 0.062 0.000 2.730 230 I HA 0.739 4.910 4.170 0.000 0.000 0.298 230 I C -0.945 175.218 176.117 0.076 0.000 1.089 230 I CA -1.002 60.334 61.300 0.061 0.000 1.041 230 I CB 2.066 40.100 38.000 0.057 0.000 1.235 230 I HN 0.618 nan 8.210 nan 0.000 0.423 231 R N 2.282 122.823 120.500 0.069 0.000 2.734 231 R HA 0.586 4.926 4.340 0.000 0.000 0.271 231 R C -0.037 176.307 176.300 0.073 0.000 1.021 231 R CA -0.441 55.703 56.100 0.075 0.000 0.893 231 R CB 1.380 31.729 30.300 0.081 0.000 1.244 231 R HN 0.781 nan 8.270 nan 0.000 0.464 232 E N -0.630 119.617 120.200 0.079 0.000 4.908 232 E HA -0.228 4.122 4.350 0.000 0.000 0.164 232 E C -0.688 175.966 176.600 0.089 0.000 1.196 232 E CA 2.424 58.883 56.400 0.098 0.000 2.347 232 E CB -0.750 29.017 29.700 0.112 0.000 1.786 232 E HN 0.696 nan 8.360 nan 0.000 0.456 233 Q N 0.911 120.757 119.800 0.076 0.000 2.205 233 Q HA 0.308 4.648 4.340 0.000 0.000 0.249 233 Q C -0.201 175.843 176.000 0.073 0.000 0.948 233 Q CA -0.076 55.769 55.803 0.071 0.000 0.895 233 Q CB 1.171 29.945 28.738 0.060 0.000 1.249 233 Q HN 0.459 nan 8.270 nan 0.000 0.458 234 E N 1.515 121.763 120.200 0.079 0.000 2.415 234 E HA 0.027 4.377 4.350 0.000 0.000 0.263 234 E C -0.917 175.719 176.600 0.060 0.000 0.995 234 E CA 0.257 56.710 56.400 0.089 0.000 0.915 234 E CB 0.545 30.317 29.700 0.120 0.000 0.951 234 E HN 0.417 nan 8.360 nan 0.000 0.449 235 Q N 2.841 122.673 119.800 0.053 0.000 2.438 235 Q HA 0.362 4.702 4.340 0.000 0.000 0.272 235 Q C -2.258 173.761 176.000 0.031 0.000 0.994 235 Q CA -0.674 55.151 55.803 0.037 0.000 0.887 235 Q CB 2.053 30.818 28.738 0.044 0.000 1.432 235 Q HN 0.364 nan 8.270 nan 0.000 0.392 236 V N 3.084 123.007 119.914 0.015 0.000 2.604 236 V HA 0.891 5.011 4.120 0.000 0.000 0.305 236 V C -0.980 175.118 176.094 0.007 0.000 1.043 236 V CA -0.748 61.557 62.300 0.009 0.000 0.888 236 V CB 1.802 33.620 31.823 -0.009 0.000 0.995 236 V HN 0.634 nan 8.190 nan 0.000 0.429 237 V N 3.681 123.599 119.914 0.006 0.000 2.925 237 V HA 0.734 4.854 4.120 0.000 0.000 0.311 237 V C -0.474 175.614 176.094 -0.010 0.000 1.104 237 V CA 0.030 62.330 62.300 0.001 0.000 0.954 237 V CB 2.942 34.770 31.823 0.009 0.000 1.022 237 V HN 0.975 nan 8.190 nan 0.000 0.427 238 T N 4.103 118.646 114.554 -0.018 0.000 2.807 238 T HA 0.627 4.977 4.350 0.000 0.000 0.279 238 T C -0.572 174.109 174.700 -0.032 0.000 0.993 238 T CA -0.258 61.824 62.100 -0.030 0.000 0.970 238 T CB 1.442 70.290 68.868 -0.034 0.000 0.950 238 T HN 0.873 nan 8.240 nan 0.000 0.441 239 T N 1.592 116.118 114.554 -0.047 0.000 2.896 239 T HA 0.637 4.987 4.350 0.000 0.000 0.297 239 T C -0.916 173.733 174.700 -0.085 0.000 1.108 239 T CA -0.425 61.644 62.100 -0.051 0.000 1.004 239 T CB 1.585 70.430 68.868 -0.039 0.000 1.159 239 T HN 0.509 nan 8.240 nan 0.000 0.499 240 T N 3.558 118.064 114.554 -0.080 0.000 2.797 240 T HA 0.608 4.958 4.350 0.000 0.000 0.279 240 T C -0.049 174.560 174.700 -0.151 0.000 0.991 240 T CA -0.557 61.476 62.100 -0.112 0.000 0.979 240 T CB 0.305 69.139 68.868 -0.056 0.000 0.943 240 T HN 0.630 nan 8.240 nan 0.000 0.444 241 I N -0.002 120.386 120.570 -0.304 0.000 2.437 241 I HA 0.709 4.879 4.170 0.000 0.000 0.298 241 I C 0.207 176.235 176.117 -0.149 0.000 0.984 241 I CA -0.733 60.279 61.300 -0.479 0.000 1.214 241 I CB 1.756 39.001 38.000 -1.257 0.000 1.365 241 I HN 0.473 nan 8.210 nan 0.000 0.469 242 S N 4.275 120.050 115.700 0.126 0.000 2.416 242 S HA 0.505 4.975 4.470 0.000 0.000 0.287 242 S C 1.113 176.030 174.600 0.530 0.000 1.139 242 S CA -0.020 58.390 58.200 0.350 0.000 1.058 242 S CB 1.003 64.415 63.200 0.354 0.000 0.967 242 S HN 0.877 nan 8.310 nan 0.000 0.495 243 A N 5.657 128.752 122.820 0.459 0.000 1.883 243 A HA 0.040 4.360 4.320 0.000 0.000 0.217 243 A C 2.368 179.998 177.584 0.078 0.000 1.186 243 A CA 1.874 54.007 52.037 0.158 0.000 0.624 243 A CB -1.300 17.686 19.000 -0.023 0.000 0.822 243 A HN 1.172 nan 8.150 nan 0.000 0.444 244 A N -0.302 122.579 122.820 0.103 0.000 1.933 244 A HA 0.181 4.501 4.320 0.000 0.000 0.218 244 A C 2.488 180.105 177.584 0.056 0.000 1.175 244 A CA 2.028 54.095 52.037 0.050 0.000 0.628 244 A CB -0.953 18.081 19.000 0.057 0.000 0.814 244 A HN 1.067 nan 8.150 nan 0.000 0.444 245 A N -0.412 122.502 122.820 0.156 0.000 1.933 245 A HA -0.034 4.286 4.320 0.000 0.000 0.218 245 A C 2.184 179.642 177.584 -0.210 0.000 1.175 245 A CA 1.399 53.524 52.037 0.146 0.000 0.628 245 A CB -0.551 18.709 19.000 0.433 0.000 0.814 245 A HN 0.501 nan 8.150 nan 0.000 0.444 246 L N -0.723 120.437 121.223 -0.106 0.000 2.017 246 L HA -0.205 4.135 4.340 0.000 0.000 0.208 246 L C 2.950 179.642 176.870 -0.297 0.000 1.073 246 L CA 1.624 56.239 54.840 -0.376 0.000 0.745 246 L CB -0.568 41.547 42.059 0.093 0.000 0.894 246 L HN 0.450 nan 8.230 nan 0.000 0.432 247 A N -0.492 122.233 122.820 -0.157 0.000 1.902 247 A HA -0.287 4.033 4.320 0.000 0.000 0.217 247 A C 2.195 179.701 177.584 -0.130 0.000 1.181 247 A CA 1.861 53.818 52.037 -0.134 0.000 0.623 247 A CB -0.642 18.295 19.000 -0.105 0.000 0.818 247 A HN 0.591 nan 8.150 nan 0.000 0.443 248 E N -0.928 119.203 120.200 -0.114 0.000 2.085 248 E HA -0.291 4.059 4.350 0.000 0.000 0.194 248 E C 1.970 178.515 176.600 -0.091 0.000 0.994 248 E CA 1.347 57.700 56.400 -0.077 0.000 0.801 248 E CB -0.429 29.254 29.700 -0.029 0.000 0.743 248 E HN 0.844 nan 8.360 nan 0.000 0.453 249 H N 0.551 119.435 119.070 -0.311 0.000 2.353 249 H HA -0.047 4.509 4.556 0.000 0.000 0.300 249 H C 2.126 177.366 175.328 -0.148 0.000 1.090 249 H CA 1.500 57.374 56.048 -0.290 0.000 1.327 249 H CB 0.196 29.532 29.762 -0.711 0.000 1.383 249 H HN 0.109 nan 8.280 nan 0.000 0.508 250 R N 0.034 120.373 120.500 -0.268 0.000 2.115 250 R HA -0.037 4.303 4.340 0.000 0.000 0.230 250 R C 2.541 178.724 176.300 -0.195 0.000 1.111 250 R CA 0.879 56.838 56.100 -0.236 0.000 0.976 250 R CB -0.065 30.149 30.300 -0.144 0.000 0.870 250 R HN 0.281 nan 8.270 nan 0.000 0.445 251 A N 1.059 123.789 122.820 -0.150 0.000 1.929 251 A HA -0.096 4.224 4.320 0.000 0.000 0.216 251 A C 1.992 179.511 177.584 -0.109 0.000 1.176 251 A CA 0.912 52.881 52.037 -0.114 0.000 0.628 251 A CB -0.136 18.815 19.000 -0.082 0.000 0.816 251 A HN 0.181 nan 8.150 nan 0.000 0.444 252 R N -2.845 117.596 120.500 -0.097 0.000 2.100 252 R HA 0.129 4.470 4.340 0.000 0.000 0.220 252 R C -0.381 175.915 176.300 -0.006 0.000 1.091 252 R CA 0.611 56.688 56.100 -0.038 0.000 0.986 252 R CB 0.040 30.347 30.300 0.013 0.000 0.888 252 R HN 0.431 nan 8.270 nan 0.000 0.444 253 F N 3.273 123.047 119.950 -0.294 0.000 2.443 253 F HA 0.334 4.861 4.527 0.000 0.000 0.369 253 F C -2.148 173.472 175.800 -0.299 0.000 1.090 253 F CA -3.006 54.821 58.000 -0.288 0.000 1.129 253 F CB 1.569 40.355 39.000 -0.357 0.000 1.367 253 F HN -0.184 nan 8.300 nan 0.000 0.465 254 P HA 0.170 nan 4.420 nan 0.000 0.228 254 P C 0.564 177.587 177.300 -0.462 0.000 1.764 254 P CA 0.249 63.105 63.100 -0.406 0.000 0.929 254 P CB 0.335 31.837 31.700 -0.330 0.000 1.675 255 A N 1.534 124.059 122.820 -0.491 0.000 2.067 255 A HA -0.165 4.156 4.320 0.000 0.000 0.219 255 A C 2.068 179.490 177.584 -0.269 0.000 1.158 255 A CA 1.213 53.026 52.037 -0.373 0.000 0.661 255 A CB -1.012 17.867 19.000 -0.200 0.000 0.801 255 A HN 0.387 nan 8.150 nan 0.000 0.452 256 M N -1.091 118.326 119.600 -0.306 0.000 2.202 256 M HA -0.085 4.395 4.480 0.000 0.000 0.262 256 M C 1.509 177.454 176.300 -0.591 0.000 1.063 256 M CA 1.744 56.822 55.300 -0.369 0.000 1.097 256 M CB -0.794 31.571 32.600 -0.391 0.000 1.382 256 M HN 0.249 nan 8.290 nan 0.000 0.413 257 L N 0.279 121.126 121.223 -0.626 0.000 2.465 257 L HA -0.053 4.287 4.340 0.000 0.000 0.224 257 L C 1.246 177.948 176.870 -0.279 0.000 1.145 257 L CA 0.467 54.970 54.840 -0.561 0.000 0.834 257 L CB -0.572 41.221 42.059 -0.443 0.000 0.944 257 L HN 0.349 nan 8.230 nan 0.000 0.451 258 D N -0.007 120.259 120.400 -0.224 0.000 2.379 258 D HA 0.088 4.728 4.640 0.000 0.000 0.208 258 D C 1.183 177.447 176.300 -0.060 0.000 1.065 258 D CA 0.211 54.134 54.000 -0.128 0.000 0.848 258 D CB 0.391 41.109 40.800 -0.137 0.000 0.949 258 D HN 0.177 nan 8.370 nan 0.000 0.509 259 G N 0.861 109.635 108.800 -0.044 0.000 2.554 259 G HA2 0.046 4.006 3.960 0.000 0.000 0.238 259 G HA3 0.046 4.006 3.960 0.000 0.000 0.238 259 G C 0.009 174.953 174.900 0.073 0.000 1.259 259 G CA -0.238 44.882 45.100 0.033 0.000 0.843 259 G HN -0.076 nan 8.290 nan 0.000 0.582 260 D N 0.276 120.748 120.400 0.119 0.000 2.210 260 D HA 0.266 4.906 4.640 0.000 0.000 0.249 260 D C 0.242 176.678 176.300 0.227 0.000 1.062 260 D CA 0.082 54.169 54.000 0.145 0.000 0.891 260 D CB 1.553 42.434 40.800 0.135 0.000 1.186 260 D HN 0.174 nan 8.370 nan 0.000 0.432 261 S N 1.156 116.945 115.700 0.148 0.000 2.564 261 S HA 0.472 4.942 4.470 0.000 0.000 0.278 261 S C -0.141 174.585 174.600 0.211 0.000 1.333 261 S CA -0.389 57.865 58.200 0.090 0.000 1.048 261 S CB 0.117 63.333 63.200 0.027 0.000 0.900 261 S HN 0.410 nan 8.310 nan 0.000 0.505 262 F N -0.150 119.820 119.950 0.034 0.000 2.713 262 F HA 0.776 5.303 4.527 0.000 0.000 0.311 262 F C -1.230 174.596 175.800 0.043 0.000 1.141 262 F CA -1.339 56.686 58.000 0.042 0.000 0.939 262 F CB 1.076 40.108 39.000 0.054 0.000 1.325 262 F HN 0.334 nan 8.300 nan 0.000 0.453 263 V N 3.856 123.901 119.914 0.218 0.000 2.531 263 V HA 0.505 4.625 4.120 0.000 0.000 0.301 263 V C -0.838 175.418 176.094 0.271 0.000 1.034 263 V CA -0.796 61.575 62.300 0.120 0.000 0.865 263 V CB 1.685 33.546 31.823 0.063 0.000 0.995 263 V HN 0.896 nan 8.190 nan 0.000 0.424 264 L N 6.314 127.703 121.223 0.276 0.000 2.456 264 L HA 0.417 4.758 4.340 0.000 0.000 0.272 264 L C 1.279 178.258 176.870 0.182 0.000 1.189 264 L CA 0.729 55.741 54.840 0.286 0.000 0.846 264 L CB 0.927 43.170 42.059 0.307 0.000 1.111 264 L HN 0.846 nan 8.230 nan 0.000 0.475 265 G N 0.000 108.897 108.800 0.162 0.000 5.446 265 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 265 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 265 G CA 0.000 45.169 45.100 0.115 0.000 0.502 265 G HN 0.000 nan 8.290 nan 0.000 0.925