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 2pvr_1_A DATA FIRST_RESID 2 DATA SEQUENCE SGPVPSRARV YTDVNTHRPR EYWDYESHVV EWGNQDDYQL VRKLGRGKYS DATA SEQUENCE EVFEAINITN NEKVVVKILK PVKKKKIKRE IKILENLRGG PNIITLADIV DATA SEQUENCE KDPVSRTPAL VFEHVNNTDF KQLYQTLTDY DIRFYMYEIL KALDYCHSMG DATA SEQUENCE IMHRDVKPHN VMIDHEHRKL RLIDWGLAEF YHPGQEYNVR VASRYFKGPE DATA SEQUENCE LLVDYQMYDY SLDMWSLGCM LASMIFRKEP FFHGHDNYDQ LVRIAKVLGT DATA SEQUENCE EDLYDYIDKY NIELDPRFND ILGRHSRKRW ERFVHSENQH LVSPEALDFL DATA SEQUENCE DKLLRYDHQS RLTAREAMEH PYFYTVVK 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.615 174.600 0.024 0.000 1.055 2 S CA 0.000 58.210 58.200 0.017 0.000 1.107 2 S CB 0.000 63.211 63.200 0.018 0.000 0.593 3 G N 2.790 111.608 108.800 0.030 0.000 2.795 3 G HA2 -0.048 3.909 3.960 -0.005 0.000 0.664 3 G HA3 -0.048 3.909 3.960 -0.005 0.000 0.664 3 G C -3.157 171.783 174.900 0.066 0.000 1.381 3 G CA -0.474 44.649 45.100 0.040 0.000 0.853 3 G HN 0.449 nan 8.290 nan 0.000 0.545 4 P HA 0.423 nan 4.420 nan 0.000 0.272 4 P C 0.286 177.700 177.300 0.191 0.000 1.223 4 P CA -0.332 62.872 63.100 0.174 0.000 0.784 4 P CB 0.866 32.711 31.700 0.241 0.000 0.923 5 V N 4.747 124.805 119.914 0.240 0.000 2.555 5 V HA 0.146 4.263 4.120 -0.005 0.000 0.286 5 V C -1.449 174.867 176.094 0.369 0.000 1.044 5 V CA -1.162 61.269 62.300 0.218 0.000 1.026 5 V CB 0.362 32.257 31.823 0.119 0.000 0.981 5 V HN 0.663 nan 8.190 nan 0.000 0.480 6 P HA 0.211 nan 4.420 nan 0.000 0.272 6 P C -0.641 176.895 177.300 0.393 0.000 1.240 6 P CA -0.167 63.105 63.100 0.287 0.000 0.791 6 P CB 1.113 32.907 31.700 0.156 0.000 0.978 7 S N -0.090 115.852 115.700 0.404 0.000 2.546 7 S HA 0.662 5.129 4.470 -0.005 0.000 0.274 7 S C -0.916 173.886 174.600 0.337 0.000 1.121 7 S CA -0.835 57.633 58.200 0.447 0.000 0.887 7 S CB 1.139 64.726 63.200 0.645 0.000 1.094 7 S HN 0.633 nan 8.310 nan 0.000 0.474 8 R N 1.751 122.434 120.500 0.304 0.000 2.808 8 R HA 0.823 5.160 4.340 -0.005 0.000 0.272 8 R C -0.446 175.993 176.300 0.232 0.000 0.995 8 R CA -0.991 55.291 56.100 0.304 0.000 0.917 8 R CB 1.118 31.576 30.300 0.263 0.000 1.217 8 R HN 0.648 nan 8.270 nan 0.000 0.471 9 A N 1.553 124.460 122.820 0.144 0.000 2.531 9 A HA 0.116 4.433 4.320 -0.005 0.000 0.236 9 A C 0.544 178.189 177.584 0.100 0.000 1.062 9 A CA -0.205 51.832 52.037 -0.001 0.000 0.760 9 A CB 0.140 18.975 19.000 -0.276 0.000 0.995 9 A HN 0.856 nan 8.150 nan 0.000 0.501 10 R N 0.249 120.796 120.500 0.079 0.000 2.297 10 R HA 0.156 4.493 4.340 -0.005 0.000 0.197 10 R C 0.012 176.318 176.300 0.009 0.000 0.943 10 R CA 0.874 57.008 56.100 0.058 0.000 1.038 10 R CB -0.136 30.192 30.300 0.048 0.000 0.957 10 R HN 0.704 nan 8.270 nan 0.000 0.484 11 V N -4.611 115.299 119.914 -0.007 0.000 3.007 11 V HA 0.332 4.449 4.120 -0.005 0.000 0.311 11 V C -0.718 175.354 176.094 -0.036 0.000 1.120 11 V CA -1.395 60.788 62.300 -0.194 0.000 0.980 11 V CB 1.354 32.888 31.823 -0.482 0.000 1.033 11 V HN 0.340 nan 8.190 nan 0.000 0.429 12 Y N 0.325 120.686 120.300 0.101 0.000 3.491 12 Y HA -0.256 4.291 4.550 -0.005 0.000 0.215 12 Y C 1.579 177.679 175.900 0.332 0.000 1.219 12 Y CA 1.006 59.191 58.100 0.142 0.000 1.485 12 Y CB -2.961 35.475 38.460 -0.040 0.000 1.450 12 Y HN 0.895 nan 8.280 nan 0.000 0.603 13 T N -1.214 113.564 114.554 0.373 0.000 2.746 13 T HA -0.144 4.203 4.350 -0.005 0.000 0.267 13 T C 1.078 176.023 174.700 0.408 0.000 1.039 13 T CA 1.760 64.112 62.100 0.421 0.000 1.142 13 T CB -0.008 69.025 68.868 0.275 0.000 0.866 13 T HN 0.436 nan 8.240 nan 0.000 0.444 14 D N 1.034 121.625 120.400 0.318 0.000 2.538 14 D HA 0.183 4.820 4.640 -0.005 0.000 0.231 14 D C 1.917 178.410 176.300 0.321 0.000 1.229 14 D CA 0.056 54.217 54.000 0.268 0.000 0.828 14 D CB 0.441 41.413 40.800 0.287 0.000 1.035 14 D HN 0.361 nan 8.370 nan 0.000 0.495 15 V N -0.999 119.100 119.914 0.307 0.000 2.343 15 V HA -0.196 3.921 4.120 -0.005 0.000 0.247 15 V C 1.725 177.932 176.094 0.189 0.000 1.051 15 V CA 1.324 63.771 62.300 0.245 0.000 1.036 15 V CB -0.431 31.511 31.823 0.197 0.000 0.654 15 V HN 0.045 nan 8.190 nan 0.000 0.451 16 N N 1.275 120.070 118.700 0.159 0.000 2.331 16 N HA -0.097 4.640 4.740 -0.005 0.000 0.180 16 N C 2.099 177.661 175.510 0.088 0.000 1.019 16 N CA 2.045 55.177 53.050 0.136 0.000 0.881 16 N CB -0.429 38.034 38.487 -0.040 0.000 0.972 16 N HN 0.843 nan 8.380 nan 0.000 0.435 17 T N -2.103 112.449 114.554 -0.003 0.000 2.962 17 T HA -0.081 4.266 4.350 -0.005 0.000 0.270 17 T C 1.068 175.675 174.700 -0.156 0.000 1.088 17 T CA 1.073 63.105 62.100 -0.114 0.000 1.127 17 T CB -0.384 68.349 68.868 -0.226 0.000 0.883 17 T HN 0.289 nan 8.240 nan 0.000 0.493 18 H N 0.227 119.359 119.070 0.103 0.000 2.519 18 H HA 0.412 4.965 4.556 -0.005 0.000 0.289 18 H C 0.693 176.070 175.328 0.081 0.000 1.040 18 H CA -0.488 55.611 56.048 0.085 0.000 1.165 18 H CB 0.277 30.073 29.762 0.056 0.000 1.462 18 H HN 0.067 nan 8.280 nan 0.000 0.555 19 R N 1.115 121.742 120.500 0.213 0.000 2.573 19 R HA 0.299 4.636 4.340 -0.005 0.000 0.272 19 R C -2.434 173.983 176.300 0.195 0.000 1.009 19 R CA -2.168 54.029 56.100 0.162 0.000 1.059 19 R CB 0.138 30.542 30.300 0.173 0.000 1.112 19 R HN 0.087 nan 8.270 nan 0.000 0.517 20 P HA 0.081 nan 4.420 nan 0.000 0.267 20 P C 0.503 177.743 177.300 -0.100 0.000 1.200 20 P CA -0.079 63.040 63.100 0.031 0.000 0.772 20 P CB 0.551 32.258 31.700 0.013 0.000 0.855 21 R N 2.063 122.424 120.500 -0.232 0.000 2.133 21 R HA -0.253 4.084 4.340 -0.005 0.000 0.247 21 R C 1.317 177.027 176.300 -0.983 0.000 1.151 21 R CA 1.950 57.598 56.100 -0.754 0.000 0.971 21 R CB -0.288 29.720 30.300 -0.487 0.000 0.866 21 R HN 0.416 nan 8.270 nan 0.000 0.447 22 E N -0.648 119.278 120.200 -0.457 0.000 2.153 22 E HA -0.216 4.131 4.350 -0.005 0.000 0.194 22 E C 1.484 177.928 176.600 -0.260 0.000 0.988 22 E CA 1.369 57.583 56.400 -0.310 0.000 0.811 22 E CB -0.417 29.204 29.700 -0.132 0.000 0.746 22 E HN 0.492 nan 8.360 nan 0.000 0.466 23 Y N 0.388 120.506 120.300 -0.304 0.000 2.128 23 Y HA -0.237 4.310 4.550 -0.005 0.000 0.284 23 Y C 1.732 177.539 175.900 -0.155 0.000 1.154 23 Y CA 2.053 60.086 58.100 -0.111 0.000 1.149 23 Y CB -0.026 38.466 38.460 0.053 0.000 0.976 23 Y HN 0.278 nan 8.280 nan 0.000 0.505 24 W N -1.508 119.677 121.300 -0.191 0.000 2.915 24 W HA 0.237 4.894 4.660 -0.005 0.000 0.276 24 W C 0.070 176.216 176.519 -0.622 0.000 1.215 24 W CA 0.275 57.105 57.345 -0.859 0.000 1.514 24 W CB -0.600 28.620 29.460 -0.399 0.000 1.017 24 W HN 0.011 nan 8.180 nan 0.000 0.598 25 D N 2.528 122.509 120.400 -0.698 0.000 2.600 25 D HA -0.040 4.597 4.640 -0.005 0.000 0.226 25 D C 1.190 177.287 176.300 -0.338 0.000 1.119 25 D CA -0.399 53.279 54.000 -0.537 0.000 1.051 25 D CB -0.665 39.638 40.800 -0.829 0.000 1.106 25 D HN 0.298 nan 8.370 nan 0.000 0.491 26 Y N 0.223 120.429 120.300 -0.156 0.000 2.497 26 Y HA 0.007 4.554 4.550 -0.005 0.000 0.292 26 Y C 1.544 177.459 175.900 0.025 0.000 1.137 26 Y CA 0.593 58.663 58.100 -0.049 0.000 1.285 26 Y CB -0.467 38.032 38.460 0.064 0.000 0.991 26 Y HN 0.164 nan 8.280 nan 0.000 0.556 27 E N 0.904 120.885 120.200 -0.365 0.000 2.150 27 E HA -0.150 4.196 4.350 -0.005 0.000 0.193 27 E C 2.175 178.736 176.600 -0.065 0.000 0.985 27 E CA 1.502 57.796 56.400 -0.177 0.000 0.814 27 E CB -0.147 29.389 29.700 -0.274 0.000 0.752 27 E HN 0.660 nan 8.360 nan 0.000 0.466 28 S N -0.003 115.638 115.700 -0.098 0.000 2.527 28 S HA -0.090 4.377 4.470 -0.005 0.000 0.222 28 S C 0.695 175.286 174.600 -0.015 0.000 0.985 28 S CA -0.118 58.040 58.200 -0.070 0.000 0.921 28 S CB -0.271 62.857 63.200 -0.121 0.000 0.772 28 S HN 0.260 nan 8.310 nan 0.000 0.529 29 H N 1.746 120.773 119.070 -0.071 0.000 3.070 29 H HA 0.333 4.885 4.556 -0.005 0.000 0.313 29 H C -0.707 174.590 175.328 -0.052 0.000 0.997 29 H CA 0.127 56.140 56.048 -0.058 0.000 1.438 29 H CB 0.395 30.140 29.762 -0.027 0.000 1.455 29 H HN 0.055 nan 8.280 nan 0.000 0.575 30 V N 7.481 127.061 119.914 -0.557 0.000 2.348 30 V HA 0.099 4.216 4.120 -0.005 0.000 0.270 30 V C -0.062 175.571 176.094 -0.769 0.000 1.037 30 V CA -0.793 61.230 62.300 -0.462 0.000 0.872 30 V CB 1.132 32.814 31.823 -0.235 0.000 1.002 30 V HN 0.607 nan 8.190 nan 0.000 0.464 31 V N 5.234 124.751 119.914 -0.661 0.000 2.585 31 V HA 0.060 4.177 4.120 -0.005 0.000 0.296 31 V C 0.603 176.236 176.094 -0.769 0.000 1.035 31 V CA -0.059 61.770 62.300 -0.785 0.000 1.084 31 V CB 0.589 31.761 31.823 -1.085 0.000 0.953 31 V HN 0.887 nan 8.190 nan 0.000 0.483 32 E N 4.368 124.233 120.200 -0.557 0.000 2.089 32 E HA 0.231 4.578 4.350 -0.005 0.000 0.284 32 E C -1.141 175.252 176.600 -0.346 0.000 1.023 32 E CA -0.184 56.011 56.400 -0.340 0.000 0.819 32 E CB 0.743 30.348 29.700 -0.158 0.000 1.076 32 E HN 0.616 nan 8.360 nan 0.000 0.396 33 W N 2.081 123.374 121.300 -0.012 0.000 2.316 33 W HA 0.408 5.065 4.660 -0.005 0.000 0.311 33 W C 0.976 177.505 176.519 0.016 0.000 1.217 33 W CA -0.606 56.740 57.345 0.002 0.000 1.199 33 W CB 0.986 30.445 29.460 -0.001 0.000 1.202 33 W HN 0.549 nan 8.180 nan 0.000 0.528 34 G N 1.602 110.560 108.800 0.265 0.000 2.531 34 G HA2 0.202 4.159 3.960 -0.005 0.000 0.281 34 G HA3 0.202 4.159 3.960 -0.005 0.000 0.281 34 G C -0.858 174.162 174.900 0.199 0.000 1.382 34 G CA -0.882 44.338 45.100 0.200 0.000 1.045 34 G HN 0.414 nan 8.290 nan 0.000 0.533 35 N N -0.059 118.732 118.700 0.153 0.000 2.457 35 N HA 0.283 5.020 4.740 -0.005 0.000 0.250 35 N C 1.303 176.889 175.510 0.128 0.000 0.982 35 N CA -0.443 52.665 53.050 0.096 0.000 0.941 35 N CB 1.865 40.366 38.487 0.023 0.000 1.120 35 N HN 0.575 nan 8.380 nan 0.000 0.505 36 Q N 1.805 121.685 119.800 0.134 0.000 2.181 36 Q HA -0.197 4.140 4.340 -0.005 0.000 0.205 36 Q C 0.683 176.750 176.000 0.112 0.000 0.980 36 Q CA 1.733 57.641 55.803 0.175 0.000 0.862 36 Q CB -0.208 28.585 28.738 0.092 0.000 0.905 36 Q HN 0.600 nan 8.270 nan 0.000 0.429 37 D N 0.194 120.604 120.400 0.017 0.000 2.350 37 D HA -0.177 4.460 4.640 -0.005 0.000 0.216 37 D C 0.412 176.639 176.300 -0.121 0.000 0.968 37 D CA 0.886 54.866 54.000 -0.033 0.000 0.894 37 D CB -0.227 40.553 40.800 -0.034 0.000 0.909 37 D HN 0.277 nan 8.370 nan 0.000 0.520 38 D N -0.358 119.884 120.400 -0.263 0.000 2.310 38 D HA -0.080 4.557 4.640 -0.005 0.000 0.212 38 D C -0.195 175.693 176.300 -0.688 0.000 0.965 38 D CA 0.701 54.362 54.000 -0.565 0.000 0.879 38 D CB -0.104 40.148 40.800 -0.913 0.000 0.921 38 D HN 0.391 nan 8.370 nan 0.000 0.510 39 Y N 0.206 120.506 120.300 0.000 0.000 2.364 39 Y HA 0.404 4.951 4.550 -0.005 0.000 0.340 39 Y C 0.418 176.309 175.900 -0.015 0.000 0.975 39 Y CA -0.901 57.199 58.100 -0.000 0.000 1.089 39 Y CB 1.433 39.897 38.460 0.007 0.000 1.192 39 Y HN -0.348 nan 8.280 nan 0.000 0.454 40 Q N 3.978 123.847 119.800 0.114 0.000 2.341 40 Q HA 0.421 4.758 4.340 -0.005 0.000 0.268 40 Q C -1.068 174.964 176.000 0.053 0.000 1.013 40 Q CA -0.646 55.188 55.803 0.051 0.000 0.798 40 Q CB 1.596 30.349 28.738 0.026 0.000 1.253 40 Q HN 0.811 nan 8.270 nan 0.000 0.457 41 L N 3.108 124.332 121.223 0.002 0.000 2.453 41 L HA 0.102 4.439 4.340 -0.005 0.000 0.272 41 L C 1.120 178.018 176.870 0.047 0.000 1.182 41 L CA -0.185 54.649 54.840 -0.011 0.000 0.858 41 L CB 0.562 42.500 42.059 -0.202 0.000 1.120 41 L HN 0.452 nan 8.230 nan 0.000 0.474 42 V N 2.101 122.078 119.914 0.105 0.000 2.911 42 V HA 0.174 4.291 4.120 -0.005 0.000 0.237 42 V C 0.342 176.512 176.094 0.127 0.000 1.156 42 V CA 0.488 62.845 62.300 0.095 0.000 1.180 42 V CB 0.218 32.088 31.823 0.078 0.000 0.932 42 V HN 0.977 nan 8.190 nan 0.000 0.483 43 R N 0.370 120.981 120.500 0.185 0.000 2.692 43 R HA 0.490 4.827 4.340 -0.005 0.000 0.269 43 R C -1.095 175.343 176.300 0.231 0.000 1.030 43 R CA -0.807 55.406 56.100 0.188 0.000 0.882 43 R CB 1.846 32.207 30.300 0.101 0.000 1.250 43 R HN 0.010 nan 8.270 nan 0.000 0.465 44 K N 2.109 122.580 120.400 0.117 0.000 2.258 44 K HA 0.240 4.557 4.320 -0.005 0.000 0.284 44 K C 0.211 176.709 176.600 -0.170 0.000 1.051 44 K CA -0.393 55.750 56.287 -0.240 0.000 0.923 44 K CB 0.867 33.180 32.500 -0.310 0.000 1.046 44 K HN 0.678 nan 8.250 nan 0.000 0.474 45 L N 2.639 123.735 121.223 -0.211 0.000 2.416 45 L HA 0.300 4.637 4.340 -0.005 0.000 0.216 45 L C 1.007 177.795 176.870 -0.137 0.000 1.098 45 L CA 0.182 54.953 54.840 -0.113 0.000 0.840 45 L CB 0.333 42.355 42.059 -0.060 0.000 0.981 45 L HN 0.947 nan 8.230 nan 0.000 0.462 46 G N 0.593 109.267 108.800 -0.209 0.000 2.341 46 G HA2 0.301 4.258 3.960 -0.005 0.000 0.293 46 G HA3 0.301 4.258 3.960 -0.005 0.000 0.293 46 G C -1.755 173.030 174.900 -0.191 0.000 1.298 46 G CA -0.842 44.157 45.100 -0.170 0.000 0.868 46 G HN 0.127 nan 8.290 nan 0.000 0.540 47 R N -0.568 119.851 120.500 -0.135 0.000 2.594 47 R HA 0.741 5.078 4.340 -0.005 0.000 0.265 47 R C -0.022 176.225 176.300 -0.088 0.000 1.070 47 R CA -0.268 55.768 56.100 -0.106 0.000 0.909 47 R CB 1.327 31.570 30.300 -0.094 0.000 1.243 47 R HN 1.527 nan 8.270 nan 0.000 0.455 48 G N 1.355 110.110 108.800 -0.075 0.000 2.990 48 G HA2 0.232 4.189 3.960 -0.005 0.000 0.208 48 G HA3 0.232 4.189 3.960 -0.005 0.000 0.208 48 G C -0.092 174.722 174.900 -0.143 0.000 1.334 48 G CA -0.787 44.255 45.100 -0.096 0.000 1.024 48 G HN 0.558 nan 8.290 nan 0.000 0.574 49 K N -1.219 119.016 120.400 -0.276 0.000 2.097 49 K HA -0.060 4.257 4.320 -0.005 0.000 0.206 49 K C 1.648 177.960 176.600 -0.480 0.000 1.049 49 K CA 1.653 57.623 56.287 -0.529 0.000 0.933 49 K CB -0.153 31.705 32.500 -1.070 0.000 0.717 49 K HN 0.465 nan 8.250 nan 0.000 0.442 50 Y N -0.578 119.730 120.300 0.014 0.000 2.445 50 Y HA 0.174 4.721 4.550 -0.005 0.000 0.247 50 Y C 0.442 176.368 175.900 0.044 0.000 1.129 50 Y CA -0.470 57.648 58.100 0.030 0.000 1.251 50 Y CB 0.843 39.321 38.460 0.030 0.000 1.176 50 Y HN -0.062 nan 8.280 nan 0.000 0.522 51 S N -1.253 114.531 115.700 0.141 0.000 2.611 51 S HA 0.490 4.957 4.470 -0.005 0.000 0.268 51 S C -1.408 173.231 174.600 0.064 0.000 1.156 51 S CA -1.096 57.180 58.200 0.126 0.000 0.817 51 S CB 2.573 65.865 63.200 0.154 0.000 1.122 51 S HN 0.099 nan 8.310 nan 0.000 0.466 52 E N 0.448 120.701 120.200 0.088 0.000 2.183 52 E HA 0.671 5.018 4.350 -0.005 0.000 0.271 52 E C -1.528 175.049 176.600 -0.039 0.000 0.919 52 E CA -0.880 55.513 56.400 -0.011 0.000 0.781 52 E CB 1.803 31.549 29.700 0.077 0.000 1.140 52 E HN 0.572 nan 8.360 nan 0.000 0.402 53 V N 4.967 124.717 119.914 -0.272 0.000 2.459 53 V HA 0.504 4.621 4.120 -0.005 0.000 0.295 53 V C -0.865 174.987 176.094 -0.403 0.000 1.029 53 V CA -0.579 61.629 62.300 -0.153 0.000 0.874 53 V CB 0.897 32.669 31.823 -0.086 0.000 0.985 53 V HN 0.561 nan 8.190 nan 0.000 0.438 54 F N 1.580 121.569 119.950 0.065 0.000 2.565 54 F HA 0.468 4.992 4.527 -0.005 0.000 0.313 54 F C 0.247 176.094 175.800 0.077 0.000 1.091 54 F CA -0.727 57.311 58.000 0.063 0.000 0.915 54 F CB 1.838 40.873 39.000 0.060 0.000 1.208 54 F HN 0.529 nan 8.300 nan 0.000 0.453 55 E N 2.099 122.445 120.200 0.244 0.000 2.338 55 E HA 0.638 4.985 4.350 -0.005 0.000 0.272 55 E C -1.028 175.686 176.600 0.191 0.000 1.029 55 E CA -0.218 56.296 56.400 0.190 0.000 0.872 55 E CB 0.958 30.736 29.700 0.131 0.000 1.015 55 E HN 0.765 nan 8.360 nan 0.000 0.417 56 A N 4.478 127.389 122.820 0.152 0.000 2.552 56 A HA 0.697 5.014 4.320 -0.005 0.000 0.288 56 A C -1.197 176.455 177.584 0.112 0.000 1.193 56 A CA -0.821 51.295 52.037 0.132 0.000 0.713 56 A CB 1.172 20.259 19.000 0.144 0.000 1.305 56 A HN 0.638 nan 8.150 nan 0.000 0.424 57 I N 0.875 121.517 120.570 0.120 0.000 2.545 57 I HA 0.281 4.448 4.170 -0.005 0.000 0.292 57 I C -0.209 176.000 176.117 0.153 0.000 1.040 57 I CA -0.387 60.974 61.300 0.103 0.000 1.068 57 I CB 2.124 40.154 38.000 0.050 0.000 1.251 57 I HN 0.813 nan 8.210 nan 0.000 0.424 58 N N 6.455 125.249 118.700 0.158 0.000 2.439 58 N HA 0.197 4.934 4.740 -0.005 0.000 0.243 58 N C 1.266 176.755 175.510 -0.035 0.000 1.088 58 N CA -0.379 52.713 53.050 0.071 0.000 0.940 58 N CB 0.680 39.263 38.487 0.160 0.000 1.180 58 N HN 0.678 nan 8.380 nan 0.000 0.505 59 I N 0.754 121.271 120.570 -0.089 0.000 3.083 59 I HA -0.063 4.104 4.170 -0.005 0.000 0.273 59 I C 0.804 176.879 176.117 -0.071 0.000 1.297 59 I CA 0.634 61.894 61.300 -0.065 0.000 1.452 59 I CB -0.153 37.809 38.000 -0.063 0.000 1.078 59 I HN 0.340 nan 8.210 nan 0.000 0.484 60 T N 1.858 116.352 114.554 -0.099 0.000 3.035 60 T HA 0.019 4.366 4.350 -0.005 0.000 0.259 60 T C 1.342 176.019 174.700 -0.038 0.000 1.078 60 T CA 1.266 63.321 62.100 -0.075 0.000 1.132 60 T CB -0.264 68.543 68.868 -0.102 0.000 0.900 60 T HN 0.651 nan 8.240 nan 0.000 0.480 61 N N 0.192 118.878 118.700 -0.023 0.000 2.159 61 N HA 0.155 4.892 4.740 -0.005 0.000 0.217 61 N C 0.274 175.788 175.510 0.006 0.000 1.223 61 N CA -0.038 53.011 53.050 -0.001 0.000 0.896 61 N CB -0.524 37.972 38.487 0.015 0.000 1.064 61 N HN 0.300 nan 8.380 nan 0.000 0.518 62 N N -0.441 118.260 118.700 0.002 0.000 2.828 62 N HA -0.174 4.563 4.740 -0.005 0.000 0.248 62 N C -1.295 174.226 175.510 0.018 0.000 1.044 62 N CA 0.778 53.833 53.050 0.007 0.000 0.851 62 N CB -0.386 38.103 38.487 0.004 0.000 1.136 62 N HN 0.330 nan 8.380 nan 0.000 0.572 63 E N 0.963 121.183 120.200 0.034 0.000 2.343 63 E HA 0.174 4.521 4.350 -0.005 0.000 0.269 63 E C 0.081 176.711 176.600 0.050 0.000 1.047 63 E CA -0.123 56.303 56.400 0.044 0.000 0.874 63 E CB 0.785 30.525 29.700 0.066 0.000 1.033 63 E HN 0.194 nan 8.360 nan 0.000 0.409 64 K N 0.992 121.398 120.400 0.009 0.000 2.326 64 K HA 0.263 4.580 4.320 -0.005 0.000 0.275 64 K C 0.203 176.857 176.600 0.089 0.000 1.018 64 K CA -0.269 56.001 56.287 -0.029 0.000 0.962 64 K CB 0.794 33.116 32.500 -0.296 0.000 0.953 64 K HN 0.319 nan 8.250 nan 0.000 0.475 65 V N -1.273 118.719 119.914 0.130 0.000 3.167 65 V HA 0.600 4.717 4.120 -0.005 0.000 0.310 65 V C -0.767 175.450 176.094 0.206 0.000 1.207 65 V CA -1.084 61.328 62.300 0.185 0.000 1.059 65 V CB 1.999 33.909 31.823 0.144 0.000 1.079 65 V HN 0.368 nan 8.190 nan 0.000 0.446 66 V N 1.064 121.120 119.914 0.235 0.000 2.448 66 V HA 0.609 4.726 4.120 -0.005 0.000 0.295 66 V C -0.428 175.827 176.094 0.268 0.000 1.025 66 V CA -0.450 62.003 62.300 0.255 0.000 0.859 66 V CB 1.683 33.652 31.823 0.242 0.000 0.988 66 V HN 0.764 nan 8.190 nan 0.000 0.431 67 V N 4.886 124.945 119.914 0.241 0.000 2.384 67 V HA 0.451 4.568 4.120 -0.005 0.000 0.287 67 V C -0.044 176.237 176.094 0.312 0.000 1.020 67 V CA -0.830 61.592 62.300 0.203 0.000 0.850 67 V CB 1.590 33.479 31.823 0.110 0.000 0.987 67 V HN 0.851 nan 8.190 nan 0.000 0.436 68 K N 5.833 126.417 120.400 0.306 0.000 2.316 68 K HA 0.561 4.878 4.320 -0.005 0.000 0.267 68 K C -0.867 175.876 176.600 0.239 0.000 1.025 68 K CA -0.485 55.979 56.287 0.294 0.000 0.896 68 K CB 0.763 33.477 32.500 0.357 0.000 1.124 68 K HN 0.659 nan 8.250 nan 0.000 0.451 69 I N 6.633 127.361 120.570 0.262 0.000 2.312 69 I HA 0.144 4.311 4.170 -0.005 0.000 0.291 69 I C -0.087 176.140 176.117 0.183 0.000 1.031 69 I CA -0.699 60.727 61.300 0.210 0.000 1.293 69 I CB 0.760 38.899 38.000 0.231 0.000 1.403 69 I HN 0.451 nan 8.210 nan 0.000 0.484 70 L N 7.191 128.510 121.223 0.160 0.000 2.331 70 L HA 0.290 4.627 4.340 -0.005 0.000 0.278 70 L C 0.462 177.416 176.870 0.141 0.000 1.106 70 L CA -0.540 54.393 54.840 0.155 0.000 0.824 70 L CB 0.267 42.414 42.059 0.145 0.000 1.142 70 L HN 0.530 nan 8.230 nan 0.000 0.443 71 K N 4.031 124.519 120.400 0.147 0.000 2.258 71 K HA 0.173 4.490 4.320 -0.005 0.000 0.264 71 K C -1.959 174.715 176.600 0.122 0.000 1.007 71 K CA -1.343 55.020 56.287 0.126 0.000 0.941 71 K CB 0.389 32.961 32.500 0.121 0.000 0.966 71 K HN 0.370 nan 8.250 nan 0.000 0.480 72 P HA 0.041 nan 4.420 nan 0.000 0.230 72 P C -1.064 176.292 177.300 0.093 0.000 1.791 72 P CA 0.151 63.304 63.100 0.088 0.000 1.020 72 P CB 0.091 31.831 31.700 0.067 0.000 1.977 73 V N 1.407 121.391 119.914 0.116 0.000 3.077 73 V HA 0.285 4.401 4.120 -0.005 0.000 0.299 73 V C -0.647 175.523 176.094 0.126 0.000 1.276 73 V CA -0.991 61.383 62.300 0.125 0.000 0.993 73 V CB 1.831 33.745 31.823 0.150 0.000 1.076 73 V HN 0.258 nan 8.190 nan 0.000 0.434 74 K N 3.469 123.930 120.400 0.102 0.000 3.689 74 K HA -0.226 4.091 4.320 -0.005 0.000 0.276 74 K C 0.730 177.357 176.600 0.045 0.000 0.932 74 K CA 0.951 57.277 56.287 0.065 0.000 0.758 74 K CB -0.804 31.718 32.500 0.038 0.000 1.500 74 K HN 0.724 nan 8.250 nan 0.000 0.448 75 K N 0.878 121.320 120.400 0.070 0.000 2.288 75 K HA -0.109 4.208 4.320 -0.005 0.000 0.201 75 K C 1.828 178.488 176.600 0.099 0.000 1.048 75 K CA 1.006 57.342 56.287 0.082 0.000 0.956 75 K CB 0.022 32.575 32.500 0.088 0.000 0.746 75 K HN 0.263 nan 8.250 nan 0.000 0.461 76 K N 1.464 121.929 120.400 0.109 0.000 2.103 76 K HA -0.178 4.139 4.320 -0.005 0.000 0.207 76 K C 1.468 178.155 176.600 0.145 0.000 1.048 76 K CA 1.477 57.873 56.287 0.181 0.000 0.930 76 K CB 0.130 32.740 32.500 0.185 0.000 0.716 76 K HN 0.043 nan 8.250 nan 0.000 0.444 77 K N -0.029 120.389 120.400 0.030 0.000 2.211 77 K HA -0.129 4.188 4.320 -0.005 0.000 0.203 77 K C 1.898 178.467 176.600 -0.052 0.000 1.050 77 K CA 0.987 57.232 56.287 -0.070 0.000 0.945 77 K CB -0.066 32.333 32.500 -0.169 0.000 0.732 77 K HN 0.073 nan 8.250 nan 0.000 0.451 78 I N 1.728 122.308 120.570 0.017 0.000 2.163 78 I HA -0.225 3.942 4.170 -0.005 0.000 0.240 78 I C 2.037 178.187 176.117 0.055 0.000 1.081 78 I CA 1.556 62.884 61.300 0.046 0.000 1.353 78 I CB -0.269 37.784 38.000 0.090 0.000 1.054 78 I HN 0.000 nan 8.210 nan 0.000 0.407 79 K N -0.192 120.274 120.400 0.110 0.000 2.211 79 K HA -0.132 4.185 4.320 -0.005 0.000 0.203 79 K C 2.301 178.951 176.600 0.083 0.000 1.050 79 K CA 0.777 57.163 56.287 0.164 0.000 0.945 79 K CB -0.079 32.590 32.500 0.282 0.000 0.732 79 K HN 0.209 nan 8.250 nan 0.000 0.451 80 R N 1.501 121.931 120.500 -0.116 0.000 2.066 80 R HA -0.164 4.173 4.340 -0.005 0.000 0.232 80 R C 2.132 178.295 176.300 -0.229 0.000 1.131 80 R CA 1.668 57.455 56.100 -0.523 0.000 0.955 80 R CB -0.000 29.793 30.300 -0.845 0.000 0.851 80 R HN 0.191 nan 8.270 nan 0.000 0.432 81 E N 0.210 120.331 120.200 -0.132 0.000 2.047 81 E HA -0.183 4.164 4.350 -0.005 0.000 0.191 81 E C 1.971 178.537 176.600 -0.056 0.000 0.987 81 E CA 1.152 57.517 56.400 -0.058 0.000 0.799 81 E CB 0.051 29.756 29.700 0.007 0.000 0.752 81 E HN 0.265 nan 8.360 nan 0.000 0.449 82 I N 1.385 121.925 120.570 -0.051 0.000 2.151 82 I HA -0.265 3.902 4.170 -0.005 0.000 0.243 82 I C 2.500 178.516 176.117 -0.168 0.000 1.080 82 I CA 1.433 62.685 61.300 -0.080 0.000 1.339 82 I CB -1.010 36.968 38.000 -0.035 0.000 1.039 82 I HN 0.120 nan 8.210 nan 0.000 0.409 83 K N 1.343 121.622 120.400 -0.203 0.000 2.057 83 K HA -0.085 4.232 4.320 -0.005 0.000 0.207 83 K C 1.984 178.458 176.600 -0.210 0.000 1.049 83 K CA 1.313 57.423 56.287 -0.296 0.000 0.931 83 K CB -0.385 32.028 32.500 -0.145 0.000 0.714 83 K HN 0.263 nan 8.250 nan 0.000 0.440 84 I N 0.233 120.683 120.570 -0.201 0.000 2.202 84 I HA -0.272 3.895 4.170 -0.005 0.000 0.242 84 I C 2.047 177.957 176.117 -0.346 0.000 1.091 84 I CA 1.028 62.133 61.300 -0.327 0.000 1.368 84 I CB -0.207 37.581 38.000 -0.353 0.000 1.058 84 I HN 0.116 nan 8.210 nan 0.000 0.410 85 L N 0.307 121.363 121.223 -0.279 0.000 2.042 85 L HA -0.251 4.086 4.340 -0.005 0.000 0.210 85 L C 2.506 179.247 176.870 -0.215 0.000 1.076 85 L CA 1.580 56.258 54.840 -0.270 0.000 0.749 85 L CB -0.574 41.413 42.059 -0.122 0.000 0.893 85 L HN 0.293 nan 8.230 nan 0.000 0.432 86 E N -0.308 119.778 120.200 -0.190 0.000 2.072 86 E HA -0.167 4.180 4.350 -0.005 0.000 0.190 86 E C 1.915 178.442 176.600 -0.122 0.000 0.982 86 E CA 0.893 57.205 56.400 -0.147 0.000 0.803 86 E CB -0.070 29.537 29.700 -0.155 0.000 0.755 86 E HN 0.465 nan 8.360 nan 0.000 0.453 87 N N 0.736 119.335 118.700 -0.167 0.000 2.166 87 N HA -0.110 4.627 4.740 -0.005 0.000 0.186 87 N C 1.650 177.144 175.510 -0.026 0.000 1.019 87 N CA 0.922 53.908 53.050 -0.105 0.000 0.856 87 N CB -0.038 38.280 38.487 -0.281 0.000 0.993 87 N HN 0.167 nan 8.380 nan 0.000 0.426 88 L N 0.032 121.179 121.223 -0.125 0.000 2.592 88 L HA 0.159 4.496 4.340 -0.005 0.000 0.227 88 L C 0.968 177.833 176.870 -0.009 0.000 1.127 88 L CA -0.222 54.589 54.840 -0.050 0.000 0.884 88 L CB 0.076 41.936 42.059 -0.332 0.000 1.065 88 L HN 0.025 nan 8.230 nan 0.000 0.457 89 R N 0.876 121.341 120.500 -0.058 0.000 2.538 89 R HA 0.139 4.476 4.340 -0.005 0.000 0.282 89 R C 1.130 177.408 176.300 -0.037 0.000 1.009 89 R CA 1.145 57.212 56.100 -0.056 0.000 1.063 89 R CB 0.274 30.543 30.300 -0.052 0.000 0.945 89 R HN 0.296 nan 8.270 nan 0.000 0.414 90 G N 2.373 111.133 108.800 -0.067 0.000 2.199 90 G HA2 -0.255 3.702 3.960 -0.005 0.000 0.254 90 G HA3 -0.255 3.702 3.960 -0.005 0.000 0.254 90 G C 0.378 175.148 174.900 -0.216 0.000 0.982 90 G CA -0.027 45.016 45.100 -0.096 0.000 0.632 90 G HN 0.965 nan 8.290 nan 0.000 0.529 91 G N 0.685 109.288 108.800 -0.328 0.000 2.569 91 G HA2 0.552 4.509 3.960 -0.005 0.000 0.249 91 G HA3 0.552 4.509 3.960 -0.005 0.000 0.249 91 G C -1.759 172.826 174.900 -0.524 0.000 1.216 91 G CA -0.413 44.161 45.100 -0.876 0.000 0.845 91 G HN 0.236 nan 8.290 nan 0.000 0.568 92 P HA 0.042 nan 4.420 nan 0.000 0.262 92 P C -0.153 177.058 177.300 -0.147 0.000 1.199 92 P CA -0.040 62.900 63.100 -0.266 0.000 0.763 92 P CB 0.416 31.973 31.700 -0.239 0.000 0.790 93 N N 0.490 119.141 118.700 -0.081 0.000 2.708 93 N HA -0.139 4.598 4.740 -0.005 0.000 0.251 93 N C -0.233 175.302 175.510 0.042 0.000 1.123 93 N CA 0.950 53.990 53.050 -0.016 0.000 0.739 93 N CB -1.337 37.136 38.487 -0.024 0.000 1.113 93 N HN 0.409 nan 8.380 nan 0.000 0.561 94 I N 0.964 121.550 120.570 0.025 0.000 2.365 94 I HA 0.254 4.421 4.170 -0.005 0.000 0.291 94 I C 1.287 177.453 176.117 0.083 0.000 1.004 94 I CA -1.199 60.156 61.300 0.091 0.000 1.311 94 I CB 0.637 38.615 38.000 -0.036 0.000 1.401 94 I HN -0.003 nan 8.210 nan 0.000 0.491 95 I N 5.805 126.484 120.570 0.182 0.000 2.775 95 I HA -0.053 4.114 4.170 -0.005 0.000 0.290 95 I C 0.529 176.735 176.117 0.150 0.000 1.203 95 I CA 0.922 62.324 61.300 0.169 0.000 1.433 95 I CB 0.473 38.592 38.000 0.198 0.000 1.354 95 I HN 0.553 nan 8.210 nan 0.000 0.579 96 T N 8.778 123.420 114.554 0.147 0.000 2.749 96 T HA 0.275 4.622 4.350 -0.005 0.000 0.295 96 T C -0.277 174.505 174.700 0.137 0.000 0.936 96 T CA -0.380 61.780 62.100 0.100 0.000 1.060 96 T CB 0.338 69.242 68.868 0.060 0.000 0.904 96 T HN 0.451 nan 8.240 nan 0.000 0.500 97 L N 4.226 125.462 121.223 0.021 0.000 2.385 97 L HA 0.463 4.800 4.340 -0.005 0.000 0.281 97 L C 1.157 177.947 176.870 -0.133 0.000 1.106 97 L CA 0.141 54.869 54.840 -0.187 0.000 0.856 97 L CB -0.042 41.871 42.059 -0.242 0.000 1.186 97 L HN 0.759 nan 8.230 nan 0.000 0.453 98 A N 3.450 126.190 122.820 -0.134 0.000 1.975 98 A HA 0.133 4.450 4.320 -0.005 0.000 0.215 98 A C 0.590 178.139 177.584 -0.058 0.000 1.170 98 A CA 0.787 52.792 52.037 -0.053 0.000 0.656 98 A CB -0.159 18.844 19.000 0.005 0.000 0.821 98 A HN 0.723 nan 8.150 nan 0.000 0.449 99 D N -2.465 117.846 120.400 -0.149 0.000 2.653 99 D HA 0.532 5.169 4.640 -0.005 0.000 0.258 99 D C -1.811 174.385 176.300 -0.173 0.000 1.252 99 D CA -0.307 53.634 54.000 -0.099 0.000 0.777 99 D CB 1.289 42.094 40.800 0.008 0.000 1.339 99 D HN 0.044 nan 8.370 nan 0.000 0.422 100 I N 1.376 121.894 120.570 -0.086 0.000 2.499 100 I HA 0.485 4.652 4.170 -0.005 0.000 0.288 100 I C -0.281 175.922 176.117 0.144 0.000 1.048 100 I CA -0.983 60.282 61.300 -0.058 0.000 1.062 100 I CB 1.929 39.821 38.000 -0.179 0.000 1.238 100 I HN 0.189 nan 8.210 nan 0.000 0.426 101 V N 2.011 122.056 119.914 0.217 0.000 3.040 101 V HA 0.594 4.711 4.120 -0.005 0.000 0.312 101 V C -0.702 175.568 176.094 0.293 0.000 1.115 101 V CA -1.063 61.424 62.300 0.311 0.000 0.998 101 V CB 2.084 34.035 31.823 0.212 0.000 1.042 101 V HN 0.607 nan 8.190 nan 0.000 0.433 102 K N 1.891 122.369 120.400 0.130 0.000 2.276 102 K HA 0.352 4.669 4.320 -0.005 0.000 0.285 102 K C -0.727 175.864 176.600 -0.014 0.000 1.062 102 K CA -0.209 56.045 56.287 -0.056 0.000 0.918 102 K CB 1.010 33.308 32.500 -0.337 0.000 1.055 102 K HN 0.941 nan 8.250 nan 0.000 0.477 103 D N 4.126 124.530 120.400 0.007 0.000 2.390 103 D HA 0.023 4.660 4.640 -0.005 0.000 0.249 103 D C -1.259 175.026 176.300 -0.026 0.000 1.144 103 D CA -1.719 52.279 54.000 -0.003 0.000 0.880 103 D CB 1.043 41.846 40.800 0.005 0.000 1.182 103 D HN 0.224 nan 8.370 nan 0.000 0.451 104 P HA -0.128 nan 4.420 nan 0.000 0.221 104 P C 1.172 178.455 177.300 -0.028 0.000 1.150 104 P CA 0.525 63.604 63.100 -0.035 0.000 0.800 104 P CB 0.317 31.999 31.700 -0.030 0.000 0.787 105 V N 0.921 120.821 119.914 -0.023 0.000 2.379 105 V HA -0.110 4.007 4.120 -0.005 0.000 0.243 105 V C 2.850 178.944 176.094 -0.000 0.000 1.035 105 V CA 2.280 64.573 62.300 -0.012 0.000 1.035 105 V CB -1.317 30.498 31.823 -0.013 0.000 0.673 105 V HN 0.276 nan 8.190 nan 0.000 0.457 106 S N -0.420 115.284 115.700 0.007 0.000 2.470 106 S HA -0.063 4.404 4.470 -0.005 0.000 0.225 106 S C 1.305 175.913 174.600 0.013 0.000 1.006 106 S CA 0.506 58.721 58.200 0.024 0.000 0.934 106 S CB -0.205 63.024 63.200 0.048 0.000 0.778 106 S HN 0.494 nan 8.310 nan 0.000 0.517 107 R N 1.112 121.606 120.500 -0.009 0.000 3.875 107 R HA -0.129 4.208 4.340 -0.005 0.000 0.321 107 R C -0.001 176.284 176.300 -0.024 0.000 1.196 107 R CA 1.180 57.260 56.100 -0.033 0.000 0.868 107 R CB -2.760 27.521 30.300 -0.031 0.000 1.333 107 R HN 0.820 nan 8.270 nan 0.000 0.522 108 T N -3.657 110.904 114.554 0.012 0.000 2.930 108 T HA 0.700 5.047 4.350 -0.005 0.000 0.290 108 T C -2.769 171.989 174.700 0.096 0.000 1.052 108 T CA -2.392 59.742 62.100 0.056 0.000 1.017 108 T CB 2.699 71.617 68.868 0.082 0.000 1.137 108 T HN -0.260 nan 8.240 nan 0.000 0.511 109 P HA 0.429 nan 4.420 nan 0.000 0.268 109 P C -1.225 176.183 177.300 0.180 0.000 1.205 109 P CA -0.220 63.048 63.100 0.280 0.000 0.771 109 P CB 0.333 32.220 31.700 0.311 0.000 0.858 110 A N 4.084 127.001 122.820 0.162 0.000 2.335 110 A HA 0.543 4.860 4.320 -0.005 0.000 0.304 110 A C -0.690 176.905 177.584 0.017 0.000 1.118 110 A CA -0.715 51.378 52.037 0.094 0.000 0.757 110 A CB 0.498 19.536 19.000 0.064 0.000 1.188 110 A HN 0.439 nan 8.150 nan 0.000 0.460 111 L N 2.872 124.088 121.223 -0.012 0.000 2.292 111 L HA 0.471 4.808 4.340 -0.005 0.000 0.284 111 L C -0.596 176.069 176.870 -0.342 0.000 1.065 111 L CA -0.770 53.934 54.840 -0.228 0.000 0.806 111 L CB 1.418 43.327 42.059 -0.250 0.000 1.175 111 L HN 0.407 nan 8.230 nan 0.000 0.431 112 V N 3.920 123.529 119.914 -0.509 0.000 2.384 112 V HA 0.428 4.545 4.120 -0.005 0.000 0.287 112 V C -0.277 175.529 176.094 -0.480 0.000 1.020 112 V CA -0.355 61.688 62.300 -0.429 0.000 0.850 112 V CB 1.183 32.646 31.823 -0.599 0.000 0.987 112 V HN 0.394 nan 8.190 nan 0.000 0.436 113 F N 1.976 121.908 119.950 -0.029 0.000 2.523 113 F HA 0.499 5.023 4.527 -0.005 0.000 0.329 113 F C 0.784 176.608 175.800 0.040 0.000 1.061 113 F CA -1.044 56.965 58.000 0.014 0.000 0.967 113 F CB 1.217 40.240 39.000 0.037 0.000 1.218 113 F HN 0.622 nan 8.300 nan 0.000 0.480 114 E N 0.024 120.380 120.200 0.259 0.000 2.415 114 E HA 0.034 4.381 4.350 -0.005 0.000 0.262 114 E C -0.965 175.758 176.600 0.204 0.000 1.038 114 E CA -0.475 56.038 56.400 0.189 0.000 0.921 114 E CB 0.618 30.398 29.700 0.134 0.000 0.950 114 E HN 0.683 nan 8.360 nan 0.000 0.438 115 H N 1.834 120.965 119.070 0.101 0.000 2.652 115 H HA 0.338 4.891 4.556 -0.005 0.000 0.349 115 H C -1.134 174.228 175.328 0.058 0.000 1.099 115 H CA -0.368 55.729 56.048 0.081 0.000 1.417 115 H CB 0.947 30.753 29.762 0.072 0.000 1.457 115 H HN 0.287 nan 8.280 nan 0.000 0.568 116 V N 5.052 124.600 119.914 -0.610 0.000 2.638 116 V HA 0.100 4.217 4.120 -0.005 0.000 0.306 116 V C -0.021 175.734 176.094 -0.564 0.000 1.052 116 V CA -1.156 60.886 62.300 -0.431 0.000 0.885 116 V CB 1.635 33.350 31.823 -0.180 0.000 0.999 116 V HN 0.831 nan 8.190 nan 0.000 0.424 117 N N 4.508 123.050 118.700 -0.263 0.000 3.050 117 N HA 0.054 4.791 4.740 -0.005 0.000 0.289 117 N C 0.105 175.618 175.510 0.006 0.000 1.209 117 N CA 0.268 53.286 53.050 -0.053 0.000 1.154 117 N CB -0.269 38.288 38.487 0.117 0.000 1.444 117 N HN 0.813 nan 8.380 nan 0.000 0.529 118 N N 0.535 119.215 118.700 -0.033 0.000 2.444 118 N HA 0.120 4.857 4.740 -0.005 0.000 0.255 118 N C -0.820 174.708 175.510 0.028 0.000 1.255 118 N CA 0.426 53.474 53.050 -0.003 0.000 0.933 118 N CB 0.681 39.154 38.487 -0.024 0.000 1.143 118 N HN 0.166 nan 8.380 nan 0.000 0.453 119 T N 1.368 115.937 114.554 0.025 0.000 2.863 119 T HA 0.158 4.505 4.350 -0.005 0.000 0.285 119 T C -1.296 173.402 174.700 -0.003 0.000 1.009 119 T CA -0.667 61.445 62.100 0.019 0.000 0.989 119 T CB 1.104 69.988 68.868 0.027 0.000 1.004 119 T HN 0.418 nan 8.240 nan 0.000 0.455 120 D N 2.314 122.703 120.400 -0.019 0.000 2.662 120 D HA -0.019 4.618 4.640 -0.005 0.000 0.233 120 D C 1.173 177.375 176.300 -0.163 0.000 1.129 120 D CA 0.229 54.190 54.000 -0.065 0.000 0.851 120 D CB 0.064 40.798 40.800 -0.110 0.000 1.152 120 D HN 0.607 nan 8.370 nan 0.000 0.507 121 F N 2.209 121.979 119.950 -0.301 0.000 2.216 121 F HA -0.149 4.375 4.527 -0.005 0.000 0.300 121 F C 1.618 177.065 175.800 -0.588 0.000 1.085 121 F CA 0.902 58.505 58.000 -0.661 0.000 1.326 121 F CB -0.274 38.125 39.000 -1.000 0.000 1.027 121 F HN 0.108 nan 8.300 nan 0.000 0.497 122 K N 0.340 119.983 120.400 -1.261 0.000 2.063 122 K HA -0.245 4.072 4.320 -0.005 0.000 0.208 122 K C 2.294 178.678 176.600 -0.359 0.000 1.048 122 K CA 1.929 57.710 56.287 -0.843 0.000 0.928 122 K CB -0.420 31.633 32.500 -0.745 0.000 0.713 122 K HN 0.513 nan 8.250 nan 0.000 0.442 123 Q N 0.636 120.275 119.800 -0.268 0.000 2.083 123 Q HA -0.125 4.212 4.340 -0.005 0.000 0.198 123 Q C 2.161 178.124 176.000 -0.061 0.000 0.969 123 Q CA 0.868 56.597 55.803 -0.123 0.000 0.838 123 Q CB 0.064 28.750 28.738 -0.088 0.000 0.900 123 Q HN 0.165 nan 8.270 nan 0.000 0.436 124 L N -0.108 121.076 121.223 -0.064 0.000 2.027 124 L HA -0.158 4.179 4.340 -0.005 0.000 0.206 124 L C 1.898 178.865 176.870 0.162 0.000 1.074 124 L CA 1.690 56.538 54.840 0.014 0.000 0.745 124 L CB -0.716 41.348 42.059 0.008 0.000 0.898 124 L HN 0.281 nan 8.230 nan 0.000 0.433 125 Y N -0.281 119.998 120.300 -0.035 0.000 2.274 125 Y HA -0.182 4.365 4.550 -0.005 0.000 0.290 125 Y C 2.644 178.549 175.900 0.008 0.000 1.145 125 Y CA 0.690 58.792 58.100 0.003 0.000 1.203 125 Y CB -0.945 37.554 38.460 0.064 0.000 0.984 125 Y HN 0.334 nan 8.280 nan 0.000 0.533 126 Q N -0.482 119.410 119.800 0.152 0.000 2.234 126 Q HA -0.127 4.210 4.340 -0.005 0.000 0.206 126 Q C 2.117 178.176 176.000 0.097 0.000 0.980 126 Q CA 1.921 57.783 55.803 0.099 0.000 0.869 126 Q CB -0.825 27.941 28.738 0.047 0.000 0.912 126 Q HN 0.669 nan 8.270 nan 0.000 0.436 127 T N -3.299 111.308 114.554 0.088 0.000 3.044 127 T HA 0.210 4.557 4.350 -0.005 0.000 0.250 127 T C 0.965 175.728 174.700 0.105 0.000 1.081 127 T CA -0.224 61.928 62.100 0.087 0.000 1.040 127 T CB 0.029 68.940 68.868 0.071 0.000 0.962 127 T HN -0.007 nan 8.240 nan 0.000 0.506 128 L N 3.862 125.141 121.223 0.093 0.000 2.410 128 L HA 0.293 4.630 4.340 -0.005 0.000 0.273 128 L C 1.199 178.143 176.870 0.123 0.000 1.152 128 L CA -0.588 54.312 54.840 0.100 0.000 0.855 128 L CB 0.573 42.660 42.059 0.048 0.000 1.129 128 L HN 0.367 nan 8.230 nan 0.000 0.463 129 T N -2.036 112.608 114.554 0.149 0.000 2.788 129 T HA 0.021 4.368 4.350 -0.005 0.000 0.287 129 T C 0.847 175.611 174.700 0.106 0.000 1.007 129 T CA -0.554 61.639 62.100 0.155 0.000 1.005 129 T CB 1.295 70.255 68.868 0.155 0.000 1.012 129 T HN 0.663 nan 8.240 nan 0.000 0.530 130 D N -0.458 119.999 120.400 0.095 0.000 2.116 130 D HA -0.231 4.406 4.640 -0.005 0.000 0.193 130 D C 1.617 177.924 176.300 0.012 0.000 0.998 130 D CA 1.685 55.699 54.000 0.024 0.000 0.836 130 D CB -0.543 40.274 40.800 0.028 0.000 0.951 130 D HN 0.698 nan 8.370 nan 0.000 0.449 131 Y N 0.913 121.186 120.300 -0.045 0.000 2.165 131 Y HA -0.178 4.369 4.550 -0.005 0.000 0.286 131 Y C 1.846 177.720 175.900 -0.042 0.000 1.155 131 Y CA 2.137 60.195 58.100 -0.071 0.000 1.164 131 Y CB -0.320 38.098 38.460 -0.070 0.000 0.978 131 Y HN -0.036 nan 8.280 nan 0.000 0.513 132 D N 0.075 120.505 120.400 0.050 0.000 2.144 132 D HA -0.179 4.458 4.640 -0.005 0.000 0.199 132 D C 2.300 178.634 176.300 0.056 0.000 0.984 132 D CA 1.654 55.665 54.000 0.018 0.000 0.834 132 D CB -0.320 40.605 40.800 0.208 0.000 0.955 132 D HN 0.450 nan 8.370 nan 0.000 0.465 133 I N 0.742 121.333 120.570 0.035 0.000 2.179 133 I HA -0.263 3.904 4.170 -0.005 0.000 0.242 133 I C 2.476 178.616 176.117 0.038 0.000 1.088 133 I CA 1.074 62.395 61.300 0.035 0.000 1.357 133 I CB -0.148 37.842 38.000 -0.017 0.000 1.051 133 I HN -0.062 nan 8.210 nan 0.000 0.409 134 R N 0.093 120.503 120.500 -0.151 0.000 2.083 134 R HA -0.210 4.127 4.340 -0.005 0.000 0.237 134 R C 2.378 178.656 176.300 -0.037 0.000 1.137 134 R CA 1.868 57.795 56.100 -0.290 0.000 0.951 134 R CB -0.683 29.184 30.300 -0.722 0.000 0.851 134 R HN 0.266 nan 8.270 nan 0.000 0.434 135 F N 0.522 120.239 119.950 -0.389 0.000 2.075 135 F HA -0.245 4.279 4.527 -0.005 0.000 0.297 135 F C 1.791 177.481 175.800 -0.183 0.000 1.113 135 F CA 1.497 59.258 58.000 -0.398 0.000 1.218 135 F CB -0.235 38.381 39.000 -0.640 0.000 0.984 135 F HN -0.075 nan 8.300 nan 0.000 0.472 136 Y N -0.623 119.771 120.300 0.156 0.000 2.314 136 Y HA -0.162 4.385 4.550 -0.005 0.000 0.293 136 Y C 2.446 178.334 175.900 -0.019 0.000 1.129 136 Y CA 0.822 58.961 58.100 0.065 0.000 1.201 136 Y CB -0.724 37.810 38.460 0.123 0.000 0.999 136 Y HN 0.066 nan 8.280 nan 0.000 0.541 137 M N -1.558 118.159 119.600 0.195 0.000 2.117 137 M HA -0.284 4.193 4.480 -0.005 0.000 0.262 137 M C 2.011 178.333 176.300 0.037 0.000 1.065 137 M CA 1.698 57.123 55.300 0.208 0.000 1.114 137 M CB -1.302 31.589 32.600 0.484 0.000 1.361 137 M HN 0.373 nan 8.290 nan 0.000 0.408 138 Y N 1.628 121.783 120.300 -0.242 0.000 2.181 138 Y HA -0.222 4.325 4.550 -0.005 0.000 0.288 138 Y C 2.303 177.949 175.900 -0.424 0.000 1.146 138 Y CA 1.642 59.365 58.100 -0.628 0.000 1.164 138 Y CB -0.050 37.972 38.460 -0.730 0.000 0.982 138 Y HN 0.243 nan 8.280 nan 0.000 0.515 139 E N 0.265 120.300 120.200 -0.274 0.000 2.077 139 E HA -0.211 4.136 4.350 -0.005 0.000 0.193 139 E C 2.316 178.809 176.600 -0.179 0.000 0.989 139 E CA 1.669 57.932 56.400 -0.230 0.000 0.800 139 E CB -0.483 29.139 29.700 -0.131 0.000 0.746 139 E HN 0.595 nan 8.360 nan 0.000 0.452 140 I N 0.789 121.281 120.570 -0.131 0.000 2.226 140 I HA -0.255 3.912 4.170 -0.005 0.000 0.245 140 I C 2.469 178.477 176.117 -0.181 0.000 1.100 140 I CA 0.764 61.988 61.300 -0.127 0.000 1.374 140 I CB -0.265 37.677 38.000 -0.096 0.000 1.057 140 I HN 0.030 nan 8.210 nan 0.000 0.413 141 L N 0.498 121.570 121.223 -0.252 0.000 2.083 141 L HA -0.222 4.115 4.340 -0.005 0.000 0.209 141 L C 2.573 179.250 176.870 -0.321 0.000 1.083 141 L CA 1.424 56.087 54.840 -0.295 0.000 0.752 141 L CB -0.519 41.287 42.059 -0.422 0.000 0.899 141 L HN 0.188 nan 8.230 nan 0.000 0.433 142 K N -0.054 120.115 120.400 -0.384 0.000 2.063 142 K HA -0.207 4.110 4.320 -0.005 0.000 0.208 142 K C 2.223 178.739 176.600 -0.140 0.000 1.048 142 K CA 1.551 57.670 56.287 -0.280 0.000 0.928 142 K CB -0.300 32.036 32.500 -0.273 0.000 0.713 142 K HN 0.318 nan 8.250 nan 0.000 0.442 143 A N 1.362 124.116 122.820 -0.110 0.000 1.873 143 A HA -0.119 4.197 4.320 -0.005 0.000 0.215 143 A C 2.148 179.719 177.584 -0.023 0.000 1.186 143 A CA 1.221 53.255 52.037 -0.005 0.000 0.616 143 A CB -0.588 18.425 19.000 0.022 0.000 0.823 143 A HN 0.147 nan 8.150 nan 0.000 0.442 144 L N -0.757 120.368 121.223 -0.163 0.000 2.056 144 L HA -0.167 4.170 4.340 -0.005 0.000 0.207 144 L C 2.411 178.962 176.870 -0.532 0.000 1.078 144 L CA 1.738 56.344 54.840 -0.390 0.000 0.749 144 L CB -0.580 41.270 42.059 -0.349 0.000 0.901 144 L HN 0.447 nan 8.230 nan 0.000 0.433 145 D N -0.831 119.417 120.400 -0.253 0.000 2.144 145 D HA -0.265 4.372 4.640 -0.005 0.000 0.199 145 D C 2.040 178.245 176.300 -0.158 0.000 0.984 145 D CA 1.091 55.011 54.000 -0.134 0.000 0.834 145 D CB -0.002 40.775 40.800 -0.039 0.000 0.955 145 D HN 0.267 nan 8.370 nan 0.000 0.465 146 Y N 0.920 121.091 120.300 -0.215 0.000 2.089 146 Y HA -0.230 4.317 4.550 -0.005 0.000 0.282 146 Y C 2.680 178.457 175.900 -0.206 0.000 1.139 146 Y CA 2.017 60.003 58.100 -0.190 0.000 1.123 146 Y CB -0.929 37.449 38.460 -0.136 0.000 0.980 146 Y HN 0.358 nan 8.280 nan 0.000 0.493 147 C N -0.173 119.010 119.300 -0.195 0.000 2.425 147 C HA -0.187 4.270 4.460 -0.005 0.000 0.277 147 C C 2.447 177.322 174.990 -0.191 0.000 1.280 147 C CA 1.557 60.463 59.018 -0.186 0.000 1.744 147 C CB -1.894 25.937 27.740 0.151 0.000 1.989 147 C HN 0.656 nan 8.230 nan 0.000 0.491 148 H N 2.079 120.956 119.070 -0.322 0.000 2.353 148 H HA -0.115 4.438 4.556 -0.005 0.000 0.300 148 H C 2.704 177.375 175.328 -1.095 0.000 1.090 148 H CA 1.685 57.313 56.048 -0.700 0.000 1.327 148 H CB -0.098 29.285 29.762 -0.630 0.000 1.383 148 H HN 0.740 nan 8.280 nan 0.000 0.508 149 S N 0.561 115.543 115.700 -1.196 0.000 2.442 149 S HA -0.121 4.346 4.470 -0.005 0.000 0.236 149 S C 1.743 175.914 174.600 -0.715 0.000 1.007 149 S CA 0.933 58.209 58.200 -1.540 0.000 0.965 149 S CB -0.009 62.590 63.200 -1.002 0.000 0.773 149 S HN 0.265 nan 8.310 nan 0.000 0.504 150 M N 0.836 120.123 119.600 -0.522 0.000 2.431 150 M HA 0.301 4.778 4.480 -0.005 0.000 0.237 150 M C 1.453 177.781 176.300 0.046 0.000 1.130 150 M CA 0.592 55.741 55.300 -0.252 0.000 1.002 150 M CB -0.711 31.676 32.600 -0.355 0.000 1.524 150 M HN 0.622 nan 8.290 nan 0.000 0.482 151 G N 2.075 110.907 108.800 0.053 0.000 2.160 151 G HA2 -0.235 3.722 3.960 -0.005 0.000 0.244 151 G HA3 -0.235 3.722 3.960 -0.005 0.000 0.244 151 G C -0.048 175.085 174.900 0.388 0.000 1.022 151 G CA -0.083 45.227 45.100 0.351 0.000 0.741 151 G HN 0.482 nan 8.290 nan 0.000 0.508 152 I N 0.679 121.425 120.570 0.292 0.000 2.498 152 I HA 0.586 4.753 4.170 -0.005 0.000 0.290 152 I C 0.613 176.977 176.117 0.411 0.000 1.032 152 I CA -1.182 60.221 61.300 0.171 0.000 1.073 152 I CB 1.795 39.756 38.000 -0.065 0.000 1.251 152 I HN 0.251 nan 8.210 nan 0.000 0.426 153 M N 3.855 123.632 119.600 0.295 0.000 2.336 153 M HA 0.419 4.896 4.480 -0.005 0.000 0.342 153 M C 0.565 177.008 176.300 0.239 0.000 1.128 153 M CA -0.510 54.989 55.300 0.332 0.000 1.016 153 M CB 1.870 34.552 32.600 0.137 0.000 1.665 153 M HN 0.607 nan 8.290 nan 0.000 0.445 154 H N 3.835 122.993 119.070 0.146 0.000 2.343 154 H HA 0.079 4.632 4.556 -0.005 0.000 0.303 154 H C 0.398 175.662 175.328 -0.106 0.000 1.068 154 H CA 2.190 58.183 56.048 -0.092 0.000 1.359 154 H CB 0.437 29.978 29.762 -0.368 0.000 1.402 154 H HN 0.928 nan 8.280 nan 0.000 0.515 155 R N -0.343 120.222 120.500 0.108 0.000 3.954 155 R HA -0.181 4.156 4.340 -0.005 0.000 0.422 155 R C -0.571 175.755 176.300 0.044 0.000 1.091 155 R CA 1.125 57.251 56.100 0.043 0.000 1.168 155 R CB -1.718 28.586 30.300 0.007 0.000 1.752 155 R HN 0.335 nan 8.270 nan 0.000 0.547 156 D N 0.184 120.692 120.400 0.180 0.000 3.078 156 D HA 0.164 4.801 4.640 -0.005 0.000 0.363 156 D C -0.797 175.514 176.300 0.019 0.000 1.391 156 D CA -0.158 53.894 54.000 0.086 0.000 0.754 156 D CB 0.820 41.611 40.800 -0.014 0.000 1.238 156 D HN -0.023 nan 8.370 nan 0.000 0.500 157 V N 2.725 122.581 119.914 -0.097 0.000 2.446 157 V HA 0.297 4.414 4.120 -0.005 0.000 0.276 157 V C 0.428 176.242 176.094 -0.467 0.000 1.030 157 V CA 0.516 62.601 62.300 -0.358 0.000 1.033 157 V CB 0.405 32.057 31.823 -0.286 0.000 0.993 157 V HN 0.318 nan 8.190 nan 0.000 0.477 158 K N 4.172 124.202 120.400 -0.617 0.000 2.615 158 K HA 0.491 4.808 4.320 -0.005 0.000 0.291 158 K C -2.923 173.245 176.600 -0.720 0.000 1.017 158 K CA -1.558 54.105 56.287 -1.040 0.000 0.882 158 K CB 1.357 33.149 32.500 -1.180 0.000 1.522 158 K HN 0.059 nan 8.250 nan 0.000 0.412 159 P HA -0.147 nan 4.420 nan 0.000 0.215 159 P C 0.672 177.554 177.300 -0.696 0.000 1.153 159 P CA 1.426 64.040 63.100 -0.811 0.000 0.853 159 P CB -0.091 30.640 31.700 -1.615 0.000 0.788 160 H N -1.757 116.915 119.070 -0.663 0.000 2.456 160 H HA -0.024 4.528 4.556 -0.005 0.000 0.296 160 H C 0.866 176.044 175.328 -0.248 0.000 1.079 160 H CA 0.589 56.440 56.048 -0.328 0.000 1.322 160 H CB -0.163 29.473 29.762 -0.209 0.000 1.388 160 H HN 0.072 nan 8.280 nan 0.000 0.538 161 N N 0.276 118.867 118.700 -0.181 0.000 2.268 161 N HA 0.061 4.798 4.740 -0.005 0.000 0.204 161 N C -0.998 174.378 175.510 -0.222 0.000 1.124 161 N CA 0.169 53.102 53.050 -0.195 0.000 0.838 161 N CB 1.201 39.556 38.487 -0.219 0.000 0.994 161 N HN -0.018 nan 8.380 nan 0.000 0.489 162 V N 2.112 121.909 119.914 -0.194 0.000 2.376 162 V HA 0.348 4.465 4.120 -0.005 0.000 0.287 162 V C -0.240 175.795 176.094 -0.097 0.000 1.015 162 V CA -0.574 61.635 62.300 -0.151 0.000 0.834 162 V CB 1.655 33.388 31.823 -0.150 0.000 1.001 162 V HN 0.059 nan 8.190 nan 0.000 0.428 163 M N 6.228 125.781 119.600 -0.078 0.000 2.108 163 M HA 0.531 5.008 4.480 -0.005 0.000 0.354 163 M C -0.581 175.689 176.300 -0.050 0.000 1.229 163 M CA -0.030 55.233 55.300 -0.061 0.000 1.081 163 M CB 0.999 33.557 32.600 -0.070 0.000 1.606 163 M HN 0.401 nan 8.290 nan 0.000 0.467 164 I N 2.527 123.064 120.570 -0.055 0.000 2.382 164 I HA 0.172 4.339 4.170 -0.005 0.000 0.286 164 I C -0.059 176.071 176.117 0.022 0.000 1.002 164 I CA -0.672 60.587 61.300 -0.068 0.000 1.135 164 I CB 1.764 39.609 38.000 -0.259 0.000 1.288 164 I HN 0.474 nan 8.210 nan 0.000 0.448 165 D N 5.039 125.496 120.400 0.095 0.000 2.453 165 D HA 0.025 4.662 4.640 -0.005 0.000 0.223 165 D C 1.001 177.464 176.300 0.271 0.000 1.183 165 D CA 0.151 54.255 54.000 0.174 0.000 0.933 165 D CB 0.424 41.329 40.800 0.174 0.000 1.038 165 D HN 0.434 nan 8.370 nan 0.000 0.513 166 H N 2.760 121.908 119.070 0.130 0.000 2.462 166 H HA -0.021 4.532 4.556 -0.005 0.000 0.292 166 H C 1.547 176.956 175.328 0.134 0.000 1.049 166 H CA 1.681 57.833 56.048 0.173 0.000 1.334 166 H CB 0.408 30.242 29.762 0.121 0.000 1.404 166 H HN 0.557 nan 8.280 nan 0.000 0.544 167 E N -0.706 119.538 120.200 0.074 0.000 2.051 167 E HA -0.194 4.153 4.350 -0.005 0.000 0.192 167 E C 0.924 177.368 176.600 -0.260 0.000 0.991 167 E CA 1.370 57.691 56.400 -0.131 0.000 0.799 167 E CB 0.033 29.668 29.700 -0.108 0.000 0.748 167 E HN 0.694 nan 8.360 nan 0.000 0.449 168 H N -0.644 118.458 119.070 0.054 0.000 2.529 168 H HA 0.293 4.846 4.556 -0.005 0.000 0.277 168 H C -0.280 175.111 175.328 0.104 0.000 1.004 168 H CA 0.057 56.142 56.048 0.062 0.000 1.167 168 H CB 0.595 30.401 29.762 0.072 0.000 1.445 168 H HN 0.011 nan 8.280 nan 0.000 0.554 169 R N 0.486 121.125 120.500 0.232 0.000 3.422 169 R HA -0.192 4.145 4.340 -0.005 0.000 0.267 169 R C -0.318 176.266 176.300 0.474 0.000 1.074 169 R CA 0.492 56.788 56.100 0.327 0.000 0.718 169 R CB -2.063 28.269 30.300 0.054 0.000 1.157 169 R HN 0.504 nan 8.270 nan 0.000 0.440 170 K N 0.748 121.391 120.400 0.405 0.000 2.324 170 K HA 0.650 4.967 4.320 -0.005 0.000 0.253 170 K C -0.963 175.780 176.600 0.238 0.000 0.932 170 K CA -0.803 55.656 56.287 0.286 0.000 0.799 170 K CB 1.631 34.247 32.500 0.193 0.000 1.154 170 K HN 0.147 nan 8.250 nan 0.000 0.425 171 L N 3.208 124.540 121.223 0.181 0.000 2.422 171 L HA 0.632 4.969 4.340 -0.005 0.000 0.264 171 L C -1.493 175.408 176.870 0.052 0.000 0.984 171 L CA -0.670 54.234 54.840 0.106 0.000 0.819 171 L CB 1.804 43.952 42.059 0.149 0.000 1.330 171 L HN 0.687 nan 8.230 nan 0.000 0.410 172 R N 3.982 124.495 120.500 0.020 0.000 2.621 172 R HA 0.475 4.812 4.340 -0.005 0.000 0.284 172 R C -1.530 174.777 176.300 0.012 0.000 0.998 172 R CA -0.863 55.255 56.100 0.030 0.000 0.895 172 R CB 2.074 32.393 30.300 0.032 0.000 1.195 172 R HN 0.546 nan 8.270 nan 0.000 0.450 173 L N 4.981 126.240 121.223 0.060 0.000 2.281 173 L HA 0.477 4.814 4.340 -0.005 0.000 0.285 173 L C -0.061 176.903 176.870 0.157 0.000 1.074 173 L CA -0.091 54.751 54.840 0.003 0.000 0.817 173 L CB 0.293 42.342 42.059 -0.016 0.000 1.168 173 L HN 0.671 nan 8.230 nan 0.000 0.434 174 I N 0.085 120.627 120.570 -0.047 0.000 3.436 174 I HA 0.656 4.823 4.170 -0.005 0.000 0.300 174 I C -0.728 175.281 176.117 -0.180 0.000 1.131 174 I CA -0.943 60.348 61.300 -0.015 0.000 1.001 174 I CB 1.437 39.361 38.000 -0.126 0.000 1.305 174 I HN 0.470 nan 8.210 nan 0.000 0.494 175 D N 1.595 121.920 120.400 -0.125 0.000 3.133 175 D HA -0.194 4.443 4.640 -0.005 0.000 0.239 175 D C -0.977 175.142 176.300 -0.302 0.000 1.136 175 D CA 1.015 54.929 54.000 -0.143 0.000 0.898 175 D CB -0.827 39.892 40.800 -0.134 0.000 0.959 175 D HN 0.677 nan 8.370 nan 0.000 0.415 176 W N 0.045 121.267 121.300 -0.129 0.000 3.438 176 W HA 0.397 5.054 4.660 -0.005 0.000 0.322 176 W C 2.087 178.471 176.519 -0.224 0.000 1.261 176 W CA 0.061 57.257 57.345 -0.248 0.000 1.788 176 W CB 0.117 29.503 29.460 -0.124 0.000 1.065 176 W HN 0.402 nan 8.180 nan 0.000 0.715 177 G N -0.058 108.715 108.800 -0.044 0.000 2.534 177 G HA2 -0.122 3.835 3.960 -0.005 0.000 0.217 177 G HA3 -0.122 3.835 3.960 -0.005 0.000 0.217 177 G C 1.195 176.008 174.900 -0.144 0.000 1.128 177 G CA 0.437 45.494 45.100 -0.071 0.000 0.784 177 G HN 0.276 nan 8.290 nan 0.000 0.542 178 L N 0.458 121.572 121.223 -0.180 0.000 2.607 178 L HA 0.363 4.700 4.340 -0.005 0.000 0.228 178 L C 1.540 178.321 176.870 -0.147 0.000 1.123 178 L CA -0.464 54.285 54.840 -0.152 0.000 0.890 178 L CB 0.102 42.087 42.059 -0.123 0.000 1.103 178 L HN 0.188 nan 8.230 nan 0.000 0.468 179 A N 0.433 123.151 122.820 -0.171 0.000 2.386 179 A HA 0.409 4.726 4.320 -0.005 0.000 0.248 179 A C 0.103 177.632 177.584 -0.092 0.000 1.082 179 A CA 0.127 52.101 52.037 -0.105 0.000 0.789 179 A CB 0.619 19.655 19.000 0.060 0.000 1.025 179 A HN 0.135 nan 8.150 nan 0.000 0.490 180 E N -0.048 120.107 120.200 -0.075 0.000 2.408 180 E HA 0.441 4.788 4.350 -0.005 0.000 0.275 180 E C -1.554 175.008 176.600 -0.063 0.000 0.935 180 E CA -0.431 55.956 56.400 -0.023 0.000 0.775 180 E CB 1.479 31.223 29.700 0.073 0.000 1.277 180 E HN 0.473 nan 8.360 nan 0.000 0.455 181 F N 1.522 121.555 119.950 0.138 0.000 2.456 181 F HA 0.099 4.623 4.527 -0.005 0.000 0.358 181 F C 0.531 176.325 175.800 -0.010 0.000 1.095 181 F CA -0.279 57.775 58.000 0.089 0.000 1.216 181 F CB 0.283 39.365 39.000 0.137 0.000 1.125 181 F HN 0.307 nan 8.300 nan 0.000 0.549 182 Y N 4.904 125.183 120.300 -0.036 0.000 2.393 182 Y HA 0.233 4.779 4.550 -0.005 0.000 0.338 182 Y C -0.484 175.272 175.900 -0.240 0.000 1.029 182 Y CA -0.532 57.468 58.100 -0.166 0.000 1.239 182 Y CB -0.128 38.054 38.460 -0.464 0.000 1.170 182 Y HN 0.419 nan 8.280 nan 0.000 0.515 183 H N 7.439 126.117 119.070 -0.653 0.000 2.658 183 H HA 0.276 4.829 4.556 -0.005 0.000 0.337 183 H C -2.529 172.273 175.328 -0.877 0.000 1.009 183 H CA -2.152 53.506 56.048 -0.651 0.000 1.231 183 H CB 1.605 31.124 29.762 -0.404 0.000 1.508 183 H HN 0.536 nan 8.280 nan 0.000 0.517 184 P HA -0.003 nan 4.420 nan 0.000 0.262 184 P C 1.118 178.317 177.300 -0.168 0.000 1.182 184 P CA 1.202 64.127 63.100 -0.292 0.000 0.761 184 P CB 0.520 32.197 31.700 -0.038 0.000 0.795 185 G N 1.620 110.373 108.800 -0.078 0.000 2.225 185 G HA2 -0.288 3.669 3.960 -0.005 0.000 0.254 185 G HA3 -0.288 3.669 3.960 -0.005 0.000 0.254 185 G C 0.267 175.071 174.900 -0.160 0.000 0.988 185 G CA 0.004 45.057 45.100 -0.079 0.000 0.625 185 G HN 0.662 nan 8.290 nan 0.000 0.527 186 Q N 1.065 120.720 119.800 -0.242 0.000 2.314 186 Q HA 0.469 4.806 4.340 -0.005 0.000 0.258 186 Q C -0.075 175.609 176.000 -0.526 0.000 0.954 186 Q CA -0.063 55.484 55.803 -0.427 0.000 0.890 186 Q CB 0.328 28.714 28.738 -0.586 0.000 1.210 186 Q HN 0.540 nan 8.270 nan 0.000 0.410 187 E N 3.001 122.894 120.200 -0.513 0.000 2.200 187 E HA 0.189 4.536 4.350 -0.005 0.000 0.283 187 E C -1.298 174.965 176.600 -0.562 0.000 1.015 187 E CA -0.242 55.899 56.400 -0.431 0.000 0.819 187 E CB 0.858 30.395 29.700 -0.272 0.000 1.081 187 E HN 0.474 nan 8.360 nan 0.000 0.397 188 Y N 0.983 121.101 120.300 -0.304 0.000 2.567 188 Y HA 0.178 4.725 4.550 -0.005 0.000 0.333 188 Y C 0.681 176.552 175.900 -0.048 0.000 1.106 188 Y CA -1.104 56.848 58.100 -0.247 0.000 1.157 188 Y CB 0.979 39.082 38.460 -0.595 0.000 1.277 188 Y HN 0.411 nan 8.280 nan 0.000 0.490 189 N N 0.838 119.674 118.700 0.227 0.000 2.483 189 N HA 0.014 4.751 4.740 -0.005 0.000 0.264 189 N C 0.681 176.372 175.510 0.302 0.000 1.197 189 N CA 0.177 53.349 53.050 0.203 0.000 0.927 189 N CB 1.468 40.051 38.487 0.160 0.000 1.065 189 N HN 0.652 nan 8.380 nan 0.000 0.461 190 V N 2.094 122.136 119.914 0.213 0.000 3.306 190 V HA 0.168 4.285 4.120 -0.005 0.000 0.264 190 V C 0.898 177.030 176.094 0.062 0.000 1.149 190 V CA 0.702 63.093 62.300 0.151 0.000 1.143 190 V CB -0.350 31.535 31.823 0.103 0.000 0.767 190 V HN 0.459 nan 8.190 nan 0.000 0.476 191 R N 1.843 122.390 120.500 0.078 0.000 4.164 191 R HA 0.468 4.805 4.340 -0.005 0.000 0.195 191 R C -0.331 176.006 176.300 0.061 0.000 1.712 191 R CA 0.246 56.378 56.100 0.053 0.000 1.457 191 R CB 0.314 30.650 30.300 0.060 0.000 1.387 191 R HN 0.658 nan 8.270 nan 0.000 0.785 192 V N -2.876 117.059 119.914 0.035 0.000 3.156 192 V HA 0.934 5.051 4.120 -0.005 0.000 0.310 192 V C -0.123 175.974 176.094 0.006 0.000 1.234 192 V CA -0.817 61.501 62.300 0.030 0.000 1.065 192 V CB 1.542 33.389 31.823 0.040 0.000 1.088 192 V HN 0.595 nan 8.190 nan 0.000 0.451 193 A N 0.598 123.428 122.820 0.017 0.000 3.277 193 A HA 0.067 4.384 4.320 -0.005 0.000 0.654 193 A C 0.178 177.801 177.584 0.066 0.000 0.495 193 A CA 0.509 52.574 52.037 0.047 0.000 0.233 193 A CB -2.214 16.824 19.000 0.063 0.000 3.774 193 A HN 2.186 nan 8.150 nan 0.000 0.535 194 S N 0.711 116.484 115.700 0.122 0.000 2.585 194 S HA 0.500 4.967 4.470 -0.005 0.000 0.277 194 S C 1.455 176.133 174.600 0.130 0.000 1.241 194 S CA 0.001 58.272 58.200 0.119 0.000 1.041 194 S CB 1.586 64.885 63.200 0.164 0.000 0.987 194 S HN 0.900 nan 8.310 nan 0.000 0.512 195 R N 0.819 121.292 120.500 -0.046 0.000 2.191 195 R HA -0.246 4.091 4.340 -0.005 0.000 0.248 195 R C 1.053 177.344 176.300 -0.014 0.000 1.127 195 R CA 2.208 58.235 56.100 -0.122 0.000 0.943 195 R CB -0.578 29.522 30.300 -0.332 0.000 0.891 195 R HN 0.753 nan 8.270 nan 0.000 0.439 196 Y N -1.138 119.178 120.300 0.026 0.000 2.497 196 Y HA -0.087 4.460 4.550 -0.005 0.000 0.292 196 Y C 1.446 177.106 175.900 -0.400 0.000 1.137 196 Y CA 0.666 58.640 58.100 -0.209 0.000 1.285 196 Y CB -0.097 38.125 38.460 -0.397 0.000 0.991 196 Y HN 0.102 nan 8.280 nan 0.000 0.556 197 F N -0.663 119.459 119.950 0.286 0.000 2.682 197 F HA 0.233 4.757 4.527 -0.005 0.000 0.308 197 F C 0.756 176.719 175.800 0.271 0.000 1.093 197 F CA -0.805 57.353 58.000 0.264 0.000 1.244 197 F CB 0.010 39.092 39.000 0.137 0.000 1.052 197 F HN -0.350 nan 8.300 nan 0.000 0.573 198 K N 1.340 121.897 120.400 0.262 0.000 2.412 198 K HA 0.291 4.608 4.320 -0.005 0.000 0.281 198 K C 0.806 177.341 176.600 -0.107 0.000 1.027 198 K CA -0.110 56.222 56.287 0.074 0.000 0.989 198 K CB 0.458 32.951 32.500 -0.013 0.000 0.935 198 K HN 0.199 nan 8.250 nan 0.000 0.475 199 G N 3.381 111.987 108.800 -0.324 0.000 2.569 199 G HA2 0.092 4.049 3.960 -0.005 0.000 0.249 199 G HA3 0.092 4.049 3.960 -0.005 0.000 0.249 199 G C -1.715 172.743 174.900 -0.737 0.000 1.216 199 G CA -1.366 43.178 45.100 -0.927 0.000 0.845 199 G HN 0.364 nan 8.290 nan 0.000 0.568 200 P HA -0.168 nan 4.420 nan 0.000 0.216 200 P C 1.893 179.102 177.300 -0.151 0.000 1.150 200 P CA 1.536 64.359 63.100 -0.462 0.000 0.843 200 P CB 0.180 31.619 31.700 -0.435 0.000 0.787 201 E N 0.517 120.645 120.200 -0.121 0.000 2.097 201 E HA -0.186 4.161 4.350 -0.005 0.000 0.196 201 E C 1.957 178.543 176.600 -0.024 0.000 1.000 201 E CA 1.368 57.780 56.400 0.019 0.000 0.804 201 E CB -1.451 28.220 29.700 -0.048 0.000 0.740 201 E HN 0.282 nan 8.360 nan 0.000 0.454 202 L N 0.387 121.516 121.223 -0.157 0.000 2.056 202 L HA -0.090 4.247 4.340 -0.005 0.000 0.207 202 L C 2.890 179.727 176.870 -0.055 0.000 1.078 202 L CA 0.900 55.666 54.840 -0.123 0.000 0.749 202 L CB -0.532 41.414 42.059 -0.189 0.000 0.901 202 L HN 0.056 nan 8.230 nan 0.000 0.433 203 L N -0.005 121.168 121.223 -0.083 0.000 2.291 203 L HA -0.089 4.248 4.340 -0.005 0.000 0.214 203 L C 2.047 178.939 176.870 0.036 0.000 1.120 203 L CA 0.624 55.442 54.840 -0.035 0.000 0.799 203 L CB -0.337 41.673 42.059 -0.082 0.000 0.925 203 L HN 0.282 nan 8.230 nan 0.000 0.446 204 V N -5.075 114.846 119.914 0.012 0.000 3.483 204 V HA 0.211 4.328 4.120 -0.005 0.000 0.301 204 V C 0.434 176.582 176.094 0.089 0.000 1.389 204 V CA -0.008 62.311 62.300 0.032 0.000 1.101 204 V CB -0.048 31.747 31.823 -0.048 0.000 0.971 204 V HN 0.405 nan 8.190 nan 0.000 0.434 205 D N 0.128 120.585 120.400 0.096 0.000 2.775 205 D HA -0.266 4.371 4.640 -0.005 0.000 0.235 205 D C -0.587 175.781 176.300 0.114 0.000 1.120 205 D CA 0.763 54.823 54.000 0.100 0.000 0.708 205 D CB -1.814 39.049 40.800 0.105 0.000 1.084 205 D HN 0.822 nan 8.370 nan 0.000 0.434 206 Y N 0.820 121.121 120.300 0.001 0.000 2.425 206 Y HA 0.374 4.921 4.550 -0.006 0.000 0.347 206 Y C 1.485 177.435 175.900 0.082 0.000 0.976 206 Y CA 0.008 58.099 58.100 -0.015 0.000 1.190 206 Y CB 0.795 39.183 38.460 -0.120 0.000 1.136 206 Y HN 0.039 nan 8.280 nan 0.000 0.517 207 Q N 4.083 123.635 119.800 -0.413 0.000 2.398 207 Q HA 0.049 4.386 4.340 -0.005 0.000 0.204 207 Q C 0.617 176.433 176.000 -0.307 0.000 0.932 207 Q CA 0.443 56.133 55.803 -0.187 0.000 0.916 207 Q CB 0.405 29.034 28.738 -0.181 0.000 1.024 207 Q HN 0.720 nan 8.270 nan 0.000 0.504 208 M N 1.803 121.042 119.600 -0.602 0.000 3.568 208 M HA 0.154 4.631 4.480 -0.005 0.000 0.213 208 M C -1.096 175.219 176.300 0.025 0.000 1.256 208 M CA -0.487 54.645 55.300 -0.280 0.000 1.418 208 M CB 0.133 32.584 32.600 -0.249 0.000 1.102 208 M HN 0.007 nan 8.290 nan 0.000 0.599 209 Y N -1.224 119.106 120.300 0.051 0.000 2.496 209 Y HA 0.830 5.376 4.550 -0.006 0.000 0.325 209 Y C -0.410 175.472 175.900 -0.031 0.000 1.271 209 Y CA -1.072 56.992 58.100 -0.060 0.000 1.368 209 Y CB 0.388 38.769 38.460 -0.132 0.000 1.415 209 Y HN 0.467 nan 8.280 nan 0.000 0.527 210 D N -2.975 117.488 120.400 0.106 0.000 2.921 210 D HA 0.177 4.814 4.640 -0.005 0.000 0.329 210 D C 0.086 176.219 176.300 -0.278 0.000 1.293 210 D CA -0.775 53.024 54.000 -0.334 0.000 0.964 210 D CB 0.077 40.486 40.800 -0.651 0.000 1.435 210 D HN 0.369 nan 8.370 nan 0.000 0.548 211 Y N 0.262 120.340 120.300 -0.370 0.000 2.219 211 Y HA -0.190 4.358 4.550 -0.005 0.000 0.283 211 Y C 2.656 178.375 175.900 -0.301 0.000 1.191 211 Y CA 1.664 59.451 58.100 -0.522 0.000 1.199 211 Y CB -1.293 36.589 38.460 -0.964 0.000 0.972 211 Y HN 0.454 nan 8.280 nan 0.000 0.527 212 S N -0.048 115.660 115.700 0.012 0.000 2.440 212 S HA -0.219 4.248 4.470 -0.005 0.000 0.238 212 S C 1.964 176.637 174.600 0.122 0.000 1.010 212 S CA 1.105 59.364 58.200 0.098 0.000 0.972 212 S CB -0.927 62.364 63.200 0.152 0.000 0.774 212 S HN 0.417 nan 8.310 nan 0.000 0.501 213 L N 2.646 123.911 121.223 0.070 0.000 2.043 213 L HA -0.151 4.186 4.340 -0.005 0.000 0.212 213 L C 1.635 178.581 176.870 0.127 0.000 1.075 213 L CA 2.179 57.040 54.840 0.036 0.000 0.752 213 L CB -0.927 41.066 42.059 -0.110 0.000 0.891 213 L HN 0.136 nan 8.230 nan 0.000 0.432 214 D N -1.004 119.484 120.400 0.146 0.000 2.218 214 D HA -0.154 4.483 4.640 -0.005 0.000 0.204 214 D C 2.157 178.545 176.300 0.148 0.000 0.976 214 D CA 1.125 55.226 54.000 0.169 0.000 0.853 214 D CB -0.073 40.898 40.800 0.284 0.000 0.939 214 D HN 0.358 nan 8.370 nan 0.000 0.481 215 M N -0.711 118.989 119.600 0.166 0.000 2.254 215 M HA -0.079 4.398 4.480 -0.005 0.000 0.265 215 M C 2.087 178.423 176.300 0.060 0.000 1.066 215 M CA 0.559 55.921 55.300 0.103 0.000 1.123 215 M CB -1.062 31.607 32.600 0.115 0.000 1.388 215 M HN 0.283 nan 8.290 nan 0.000 0.425 216 W N 1.564 122.853 121.300 -0.017 0.000 2.355 216 W HA -0.172 4.486 4.660 -0.004 0.000 0.309 216 W C 1.984 178.513 176.519 0.018 0.000 1.206 216 W CA 1.857 59.188 57.345 -0.024 0.000 1.284 216 W CB -0.512 28.932 29.460 -0.027 0.000 1.145 216 W HN 0.205 nan 8.180 nan 0.000 0.502 217 S N 1.442 117.292 115.700 0.251 0.000 2.370 217 S HA -0.255 4.212 4.470 -0.005 0.000 0.226 217 S C 1.746 176.381 174.600 0.059 0.000 1.033 217 S CA 1.709 60.049 58.200 0.233 0.000 1.011 217 S CB -0.905 62.411 63.200 0.193 0.000 0.852 217 S HN 0.275 nan 8.310 nan 0.000 0.457 218 L N 1.951 123.148 121.223 -0.044 0.000 2.083 218 L HA 0.027 4.364 4.340 -0.005 0.000 0.209 218 L C 2.289 179.015 176.870 -0.239 0.000 1.083 218 L CA 1.849 56.618 54.840 -0.117 0.000 0.752 218 L CB -1.227 40.776 42.059 -0.093 0.000 0.899 218 L HN 0.316 nan 8.230 nan 0.000 0.433 219 G N -1.355 107.223 108.800 -0.371 0.000 2.442 219 G HA2 -0.279 3.678 3.960 -0.005 0.000 0.219 219 G HA3 -0.279 3.678 3.960 -0.005 0.000 0.219 219 G C 1.578 176.146 174.900 -0.553 0.000 1.141 219 G CA 1.027 45.780 45.100 -0.579 0.000 0.763 219 G HN 0.536 nan 8.290 nan 0.000 0.554 220 C N 0.427 119.481 119.300 -0.411 0.000 2.425 220 C HA 0.054 4.511 4.460 -0.005 0.000 0.277 220 C C 2.997 177.918 174.990 -0.116 0.000 1.280 220 C CA 0.969 59.839 59.018 -0.246 0.000 1.744 220 C CB -0.858 26.853 27.740 -0.048 0.000 1.989 220 C HN 0.462 nan 8.230 nan 0.000 0.491 221 M N -0.065 119.544 119.600 0.015 0.000 2.086 221 M HA -0.154 4.323 4.480 -0.005 0.000 0.261 221 M C 2.256 178.452 176.300 -0.173 0.000 1.067 221 M CA 1.596 56.911 55.300 0.025 0.000 1.116 221 M CB -0.637 31.953 32.600 -0.016 0.000 1.348 221 M HN 0.329 nan 8.290 nan 0.000 0.407 222 L N 0.868 121.909 121.223 -0.302 0.000 2.012 222 L HA -0.140 4.197 4.340 -0.005 0.000 0.210 222 L C 2.582 179.105 176.870 -0.578 0.000 1.073 222 L CA 2.274 56.861 54.840 -0.420 0.000 0.748 222 L CB -0.928 40.815 42.059 -0.527 0.000 0.891 222 L HN 0.230 nan 8.230 nan 0.000 0.431 223 A N -1.604 120.787 122.820 -0.714 0.000 1.908 223 A HA -0.268 4.049 4.320 -0.005 0.000 0.218 223 A C 2.547 179.811 177.584 -0.533 0.000 1.181 223 A CA 2.156 53.630 52.037 -0.939 0.000 0.627 223 A CB -1.248 16.884 19.000 -1.445 0.000 0.818 223 A HN 0.560 nan 8.150 nan 0.000 0.445 224 S N -1.183 114.349 115.700 -0.279 0.000 2.382 224 S HA -0.134 4.333 4.470 -0.005 0.000 0.228 224 S C 2.085 176.656 174.600 -0.047 0.000 1.027 224 S CA 1.714 59.889 58.200 -0.041 0.000 0.991 224 S CB -0.408 62.830 63.200 0.064 0.000 0.823 224 S HN 0.541 nan 8.310 nan 0.000 0.469 225 M N 0.989 120.493 119.600 -0.160 0.000 2.123 225 M HA 0.049 4.526 4.480 -0.005 0.000 0.263 225 M C 2.232 178.390 176.300 -0.236 0.000 1.069 225 M CA 1.545 56.733 55.300 -0.186 0.000 1.133 225 M CB -0.509 31.915 32.600 -0.293 0.000 1.356 225 M HN 0.535 nan 8.290 nan 0.000 0.415 226 I N -2.571 117.749 120.570 -0.417 0.000 2.439 226 I HA -0.145 4.022 4.170 -0.005 0.000 0.251 226 I C 1.306 177.146 176.117 -0.462 0.000 1.139 226 I CA 1.440 62.426 61.300 -0.523 0.000 1.438 226 I CB -0.391 37.153 38.000 -0.761 0.000 1.085 226 I HN 0.052 nan 8.210 nan 0.000 0.427 227 F N 1.441 121.275 119.950 -0.193 0.000 2.776 227 F HA 0.364 4.888 4.527 -0.005 0.000 0.300 227 F C 0.898 176.686 175.800 -0.021 0.000 1.116 227 F CA -0.551 57.378 58.000 -0.119 0.000 1.375 227 F CB -0.556 38.422 39.000 -0.038 0.000 1.109 227 F HN 0.003 nan 8.300 nan 0.000 0.585 228 R N 1.361 121.935 120.500 0.124 0.000 3.127 228 R HA -0.235 4.101 4.340 -0.005 0.000 0.247 228 R C -0.165 176.242 176.300 0.178 0.000 0.896 228 R CA 0.528 56.715 56.100 0.144 0.000 0.624 228 R CB -1.306 29.091 30.300 0.162 0.000 1.154 228 R HN 0.317 nan 8.270 nan 0.000 0.474 229 K N 1.104 121.600 120.400 0.160 0.000 2.613 229 K HA 0.219 4.536 4.320 -0.005 0.000 0.248 229 K C -1.242 175.376 176.600 0.031 0.000 0.959 229 K CA -0.543 55.805 56.287 0.101 0.000 0.855 229 K CB 1.421 34.013 32.500 0.152 0.000 1.143 229 K HN 0.223 nan 8.250 nan 0.000 0.437 230 E N 6.265 126.437 120.200 -0.046 0.000 2.186 230 E HA 0.339 4.686 4.350 -0.005 0.000 0.255 230 E C -2.216 174.228 176.600 -0.261 0.000 0.881 230 E CA -2.009 54.355 56.400 -0.060 0.000 0.752 230 E CB 1.146 30.866 29.700 0.034 0.000 1.176 230 E HN 0.458 nan 8.360 nan 0.000 0.421 231 P HA 0.116 nan 4.420 nan 0.000 0.278 231 P C 0.237 177.365 177.300 -0.287 0.000 1.266 231 P CA -0.489 62.406 63.100 -0.342 0.000 0.807 231 P CB 0.807 32.092 31.700 -0.690 0.000 1.094 232 F N 0.172 119.891 119.950 -0.385 0.000 2.128 232 F HA 0.093 4.617 4.527 -0.005 0.000 0.295 232 F C 0.619 176.107 175.800 -0.520 0.000 1.100 232 F CA 0.921 58.621 58.000 -0.499 0.000 1.260 232 F CB -0.204 38.371 39.000 -0.707 0.000 1.009 232 F HN 0.010 nan 8.300 nan 0.000 0.476 233 F N 0.698 120.545 119.950 -0.173 0.000 2.308 233 F HA 0.228 4.753 4.527 -0.005 0.000 0.370 233 F C 0.279 176.001 175.800 -0.130 0.000 1.100 233 F CA -0.709 57.197 58.000 -0.156 0.000 1.108 233 F CB -0.113 38.907 39.000 0.034 0.000 1.293 233 F HN -0.013 nan 8.300 nan 0.000 0.478 234 H N 2.821 121.803 119.070 -0.147 0.000 2.508 234 H HA 0.366 4.920 4.556 -0.004 0.000 0.224 234 H C 0.479 175.751 175.328 -0.093 0.000 1.723 234 H CA -0.524 55.351 56.048 -0.288 0.000 1.251 234 H CB 0.092 29.660 29.762 -0.322 0.000 1.627 234 H HN 0.796 nan 8.280 nan 0.000 0.543 235 G N 1.356 110.226 108.800 0.116 0.000 2.432 235 G HA2 -0.033 3.924 3.960 -0.005 0.000 0.257 235 G HA3 -0.033 3.924 3.960 -0.005 0.000 0.257 235 G C 0.556 175.437 174.900 -0.032 0.000 1.238 235 G CA -0.446 44.658 45.100 0.007 0.000 0.838 235 G HN 0.721 nan 8.290 nan 0.000 0.547 236 H N 0.956 120.032 119.070 0.010 0.000 2.462 236 H HA 0.012 4.565 4.556 -0.004 0.000 0.292 236 H C 0.417 175.756 175.328 0.018 0.000 1.049 236 H CA 1.552 57.599 56.048 -0.002 0.000 1.334 236 H CB 0.453 30.212 29.762 -0.005 0.000 1.404 236 H HN 0.784 nan 8.280 nan 0.000 0.544 237 D N -2.049 118.430 120.400 0.133 0.000 2.779 237 D HA 0.015 4.652 4.640 -0.005 0.000 0.331 237 D C 0.388 176.668 176.300 -0.033 0.000 1.331 237 D CA -0.716 53.311 54.000 0.045 0.000 0.866 237 D CB -0.023 40.832 40.800 0.091 0.000 1.409 237 D HN -0.322 nan 8.370 nan 0.000 0.486 238 N N -1.108 117.468 118.700 -0.205 0.000 2.381 238 N HA -0.053 4.684 4.740 -0.005 0.000 0.182 238 N C 1.062 176.407 175.510 -0.276 0.000 1.025 238 N CA 1.045 53.913 53.050 -0.303 0.000 0.888 238 N CB -0.332 37.884 38.487 -0.452 0.000 0.965 238 N HN 0.401 nan 8.380 nan 0.000 0.438 239 Y N 0.533 120.877 120.300 0.073 0.000 2.201 239 Y HA -0.004 4.545 4.550 -0.002 0.000 0.292 239 Y C 2.226 178.241 175.900 0.191 0.000 1.119 239 Y CA 0.555 58.697 58.100 0.070 0.000 1.127 239 Y CB -0.748 37.559 38.460 -0.256 0.000 1.019 239 Y HN 0.001 nan 8.280 nan 0.000 0.514 240 D N -0.146 120.406 120.400 0.252 0.000 2.218 240 D HA -0.200 4.437 4.640 -0.005 0.000 0.204 240 D C 2.069 178.454 176.300 0.142 0.000 0.976 240 D CA 0.936 55.058 54.000 0.204 0.000 0.853 240 D CB 0.019 40.945 40.800 0.210 0.000 0.939 240 D HN 0.167 nan 8.370 nan 0.000 0.481 241 Q N -0.242 119.626 119.800 0.114 0.000 2.096 241 Q HA -0.123 4.214 4.340 -0.005 0.000 0.204 241 Q C 1.926 177.954 176.000 0.046 0.000 0.982 241 Q CA 1.112 56.964 55.803 0.081 0.000 0.850 241 Q CB -0.572 28.198 28.738 0.054 0.000 0.901 241 Q HN 0.399 nan 8.270 nan 0.000 0.422 242 L N -0.766 120.511 121.223 0.091 0.000 2.093 242 L HA -0.078 4.259 4.340 -0.005 0.000 0.208 242 L C 2.031 178.915 176.870 0.024 0.000 1.085 242 L CA 1.293 56.141 54.840 0.014 0.000 0.755 242 L CB -0.516 41.523 42.059 -0.033 0.000 0.904 242 L HN 0.148 nan 8.230 nan 0.000 0.435 243 V N -0.347 119.645 119.914 0.129 0.000 2.343 243 V HA -0.231 3.886 4.120 -0.005 0.000 0.247 243 V C 2.750 178.844 176.094 0.000 0.000 1.051 243 V CA 1.436 63.793 62.300 0.095 0.000 1.036 243 V CB -0.822 31.102 31.823 0.169 0.000 0.654 243 V HN 0.394 nan 8.190 nan 0.000 0.451 244 R N 0.017 120.527 120.500 0.017 0.000 2.096 244 R HA -0.021 4.316 4.340 -0.005 0.000 0.235 244 R C 2.128 178.448 176.300 0.034 0.000 1.127 244 R CA 1.473 57.588 56.100 0.026 0.000 0.968 244 R CB -0.898 29.449 30.300 0.079 0.000 0.861 244 R HN 0.482 nan 8.270 nan 0.000 0.440 245 I N 0.598 121.089 120.570 -0.132 0.000 2.202 245 I HA -0.224 3.943 4.170 -0.005 0.000 0.242 245 I C 2.439 178.529 176.117 -0.045 0.000 1.091 245 I CA 1.375 62.474 61.300 -0.334 0.000 1.368 245 I CB -0.496 37.238 38.000 -0.444 0.000 1.058 245 I HN 0.073 nan 8.210 nan 0.000 0.410 246 A N 0.756 123.585 122.820 0.015 0.000 1.978 246 A HA -0.226 4.091 4.320 -0.005 0.000 0.220 246 A C 2.237 179.800 177.584 -0.035 0.000 1.170 246 A CA 1.591 53.675 52.037 0.079 0.000 0.636 246 A CB -0.492 18.536 19.000 0.047 0.000 0.810 246 A HN 0.362 nan 8.150 nan 0.000 0.448 247 K N -0.693 119.583 120.400 -0.207 0.000 2.362 247 K HA 0.012 4.329 4.320 -0.005 0.000 0.200 247 K C 1.491 178.077 176.600 -0.023 0.000 1.046 247 K CA 1.157 57.259 56.287 -0.308 0.000 0.952 247 K CB -0.036 32.276 32.500 -0.313 0.000 0.753 247 K HN 0.402 nan 8.250 nan 0.000 0.466 248 V N 0.452 120.413 119.914 0.079 0.000 2.627 248 V HA -0.039 4.078 4.120 -0.005 0.000 0.239 248 V C 1.790 177.890 176.094 0.009 0.000 1.077 248 V CA 0.749 63.130 62.300 0.135 0.000 1.103 248 V CB -0.043 31.967 31.823 0.312 0.000 0.802 248 V HN 0.181 nan 8.190 nan 0.000 0.482 249 L N 0.369 121.607 121.223 0.025 0.000 2.509 249 L HA 0.433 4.770 4.340 -0.005 0.000 0.222 249 L C 1.080 178.026 176.870 0.127 0.000 1.123 249 L CA 0.834 55.656 54.840 -0.029 0.000 0.856 249 L CB -0.439 41.431 42.059 -0.314 0.000 0.985 249 L HN 0.580 nan 8.230 nan 0.000 0.456 250 G N 0.060 108.964 108.800 0.174 0.000 2.712 250 G HA2 -0.244 3.713 3.960 -0.005 0.000 0.686 250 G HA3 -0.244 3.713 3.960 -0.005 0.000 0.686 250 G C 0.529 175.569 174.900 0.233 0.000 1.321 250 G CA -0.154 45.068 45.100 0.204 0.000 0.813 250 G HN 0.172 nan 8.290 nan 0.000 0.599 251 T N -1.833 112.832 114.554 0.185 0.000 2.978 251 T HA 0.114 4.461 4.350 -0.005 0.000 0.262 251 T C 1.733 176.488 174.700 0.092 0.000 1.063 251 T CA 1.735 63.885 62.100 0.083 0.000 1.140 251 T CB 0.070 69.039 68.868 0.169 0.000 0.886 251 T HN 0.514 nan 8.240 nan 0.000 0.470 252 E N 1.812 122.106 120.200 0.157 0.000 2.072 252 E HA -0.111 4.236 4.350 -0.005 0.000 0.191 252 E C 1.922 178.593 176.600 0.117 0.000 0.985 252 E CA 1.142 57.642 56.400 0.166 0.000 0.801 252 E CB -0.383 29.390 29.700 0.122 0.000 0.750 252 E HN 0.519 nan 8.360 nan 0.000 0.452 253 D N 0.620 121.094 120.400 0.124 0.000 2.178 253 D HA -0.128 4.509 4.640 -0.005 0.000 0.201 253 D C 2.028 178.272 176.300 -0.094 0.000 0.980 253 D CA 0.340 54.425 54.000 0.142 0.000 0.842 253 D CB -0.191 40.799 40.800 0.316 0.000 0.948 253 D HN 0.087 nan 8.370 nan 0.000 0.472 254 L N -0.174 120.769 121.223 -0.467 0.000 2.017 254 L HA -0.184 4.153 4.340 -0.005 0.000 0.208 254 L C 1.935 178.545 176.870 -0.434 0.000 1.073 254 L CA 1.664 55.931 54.840 -0.956 0.000 0.745 254 L CB -0.851 40.592 42.059 -1.028 0.000 0.894 254 L HN -0.024 nan 8.230 nan 0.000 0.432 255 Y N 0.178 120.379 120.300 -0.164 0.000 2.293 255 Y HA -0.190 4.357 4.550 -0.006 0.000 0.291 255 Y C 2.442 178.308 175.900 -0.056 0.000 1.137 255 Y CA 1.415 59.459 58.100 -0.093 0.000 1.202 255 Y CB -0.717 37.708 38.460 -0.059 0.000 0.990 255 Y HN 0.298 nan 8.280 nan 0.000 0.537 256 D N -1.312 119.149 120.400 0.102 0.000 2.117 256 D HA -0.214 4.423 4.640 -0.005 0.000 0.197 256 D C 1.966 178.318 176.300 0.088 0.000 0.987 256 D CA 1.189 55.236 54.000 0.080 0.000 0.829 256 D CB -0.683 40.166 40.800 0.081 0.000 0.961 256 D HN 0.320 nan 8.370 nan 0.000 0.460 257 Y N 2.172 122.439 120.300 -0.056 0.000 2.097 257 Y HA -0.201 4.346 4.550 -0.005 0.000 0.282 257 Y C 2.215 178.136 175.900 0.034 0.000 1.152 257 Y CA 1.457 59.552 58.100 -0.009 0.000 1.136 257 Y CB -0.702 37.703 38.460 -0.092 0.000 0.975 257 Y HN 0.056 nan 8.280 nan 0.000 0.498 258 I N -1.606 118.878 120.570 -0.144 0.000 2.286 258 I HA -0.167 4.000 4.170 -0.005 0.000 0.248 258 I C 2.116 178.184 176.117 -0.083 0.000 1.115 258 I CA 2.224 63.405 61.300 -0.197 0.000 1.392 258 I CB -0.764 37.162 38.000 -0.124 0.000 1.065 258 I HN 0.198 nan 8.210 nan 0.000 0.418 259 D N 1.643 122.027 120.400 -0.027 0.000 2.097 259 D HA -0.287 4.350 4.640 -0.005 0.000 0.195 259 D C 2.265 178.514 176.300 -0.085 0.000 0.989 259 D CA 1.838 55.822 54.000 -0.028 0.000 0.827 259 D CB -0.142 40.656 40.800 -0.004 0.000 0.966 259 D HN 0.398 nan 8.370 nan 0.000 0.456 260 K N -1.151 119.164 120.400 -0.141 0.000 2.074 260 K HA -0.203 4.114 4.320 -0.005 0.000 0.209 260 K C 1.095 177.410 176.600 -0.475 0.000 1.048 260 K CA 1.260 57.357 56.287 -0.317 0.000 0.926 260 K CB -0.225 32.023 32.500 -0.420 0.000 0.713 260 K HN 0.308 nan 8.250 nan 0.000 0.444 261 Y N 0.591 120.779 120.300 -0.187 0.000 2.468 261 Y HA 0.175 4.722 4.550 -0.005 0.000 0.268 261 Y C -0.092 175.769 175.900 -0.064 0.000 1.177 261 Y CA -0.322 57.673 58.100 -0.176 0.000 1.265 261 Y CB 0.165 38.339 38.460 -0.477 0.000 1.103 261 Y HN 0.159 nan 8.280 nan 0.000 0.522 262 N N 0.493 119.204 118.700 0.018 0.000 2.721 262 N HA -0.219 4.518 4.740 -0.005 0.000 0.249 262 N C -0.825 174.724 175.510 0.064 0.000 1.072 262 N CA 0.740 53.811 53.050 0.036 0.000 0.710 262 N CB -1.650 36.862 38.487 0.042 0.000 0.993 262 N HN 0.376 nan 8.380 nan 0.000 0.547 263 I N 0.036 120.633 120.570 0.045 0.000 2.499 263 I HA 0.186 4.353 4.170 -0.005 0.000 0.296 263 I C 0.812 176.950 176.117 0.036 0.000 0.992 263 I CA -0.396 60.935 61.300 0.051 0.000 1.297 263 I CB 1.305 39.295 38.000 -0.016 0.000 1.410 263 I HN 0.066 nan 8.210 nan 0.000 0.507 264 E N 5.774 126.007 120.200 0.055 0.000 2.145 264 E HA 0.386 4.733 4.350 -0.005 0.000 0.270 264 E C -1.089 175.559 176.600 0.082 0.000 0.906 264 E CA -0.740 55.699 56.400 0.064 0.000 0.761 264 E CB 1.378 31.116 29.700 0.063 0.000 1.116 264 E HN 0.488 nan 8.360 nan 0.000 0.408 265 L N 3.489 124.768 121.223 0.094 0.000 2.453 265 L HA 0.027 4.364 4.340 -0.005 0.000 0.272 265 L C 0.597 177.597 176.870 0.217 0.000 1.182 265 L CA -0.087 54.834 54.840 0.135 0.000 0.858 265 L CB 0.413 42.539 42.059 0.111 0.000 1.120 265 L HN 0.650 nan 8.230 nan 0.000 0.474 266 D N 6.091 126.673 120.400 0.305 0.000 2.752 266 D HA -0.083 4.554 4.640 -0.005 0.000 0.225 266 D C -1.399 175.031 176.300 0.218 0.000 1.104 266 D CA -0.882 53.266 54.000 0.247 0.000 0.832 266 D CB 1.096 42.058 40.800 0.270 0.000 1.161 266 D HN 0.286 nan 8.370 nan 0.000 0.505 267 P HA -0.152 nan 4.420 nan 0.000 0.228 267 P C 1.176 178.487 177.300 0.020 0.000 1.151 267 P CA 0.771 63.915 63.100 0.073 0.000 0.770 267 P CB -0.042 31.678 31.700 0.032 0.000 0.786 268 R N -0.927 119.517 120.500 -0.094 0.000 2.189 268 R HA -0.063 4.274 4.340 -0.005 0.000 0.223 268 R C 1.636 177.811 176.300 -0.208 0.000 1.092 268 R CA 0.974 56.938 56.100 -0.225 0.000 0.989 268 R CB -1.251 28.779 30.300 -0.449 0.000 0.876 268 R HN 0.033 nan 8.270 nan 0.000 0.457 269 F N 2.084 122.033 119.950 -0.003 0.000 2.293 269 F HA -0.035 4.491 4.527 -0.002 0.000 0.300 269 F C 1.781 177.619 175.800 0.064 0.000 1.086 269 F CA 0.871 58.897 58.000 0.044 0.000 1.375 269 F CB -0.405 38.633 39.000 0.064 0.000 1.045 269 F HN 0.069 nan 8.300 nan 0.000 0.516 270 N N 0.263 119.093 118.700 0.216 0.000 2.132 270 N HA -0.193 4.544 4.740 -0.005 0.000 0.191 270 N C 1.206 176.786 175.510 0.117 0.000 1.015 270 N CA 1.712 54.856 53.050 0.157 0.000 0.864 270 N CB -0.422 38.122 38.487 0.095 0.000 1.006 270 N HN 0.283 nan 8.380 nan 0.000 0.430 271 D N -0.337 120.111 120.400 0.080 0.000 2.360 271 D HA 0.127 4.764 4.640 -0.005 0.000 0.210 271 D C 1.764 178.110 176.300 0.077 0.000 1.047 271 D CA 0.096 54.131 54.000 0.058 0.000 0.854 271 D CB 0.578 41.390 40.800 0.020 0.000 0.936 271 D HN 0.491 nan 8.370 nan 0.000 0.514 272 I N -3.068 117.571 120.570 0.114 0.000 4.139 272 I HA 0.128 4.295 4.170 -0.005 0.000 0.320 272 I C 1.664 177.912 176.117 0.218 0.000 1.290 272 I CA -0.129 61.255 61.300 0.140 0.000 1.253 272 I CB 0.234 38.298 38.000 0.107 0.000 1.122 272 I HN -0.221 nan 8.210 nan 0.000 0.421 273 L N 2.332 123.713 121.223 0.263 0.000 2.109 273 L HA 0.358 4.695 4.340 -0.005 0.000 0.207 273 L C 1.447 178.484 176.870 0.279 0.000 1.086 273 L CA 1.840 56.844 54.840 0.274 0.000 0.760 273 L CB -1.020 41.181 42.059 0.235 0.000 0.910 273 L HN 0.612 nan 8.230 nan 0.000 0.437 274 G N -0.081 108.831 108.800 0.186 0.000 2.641 274 G HA2 -0.299 3.658 3.960 -0.005 0.000 0.254 274 G HA3 -0.299 3.658 3.960 -0.005 0.000 0.254 274 G C -0.150 174.733 174.900 -0.029 0.000 1.315 274 G CA 0.034 45.165 45.100 0.053 0.000 0.907 274 G HN 0.407 nan 8.290 nan 0.000 0.572 275 R N 0.299 120.632 120.500 -0.278 0.000 2.480 275 R HA 0.553 4.890 4.340 -0.005 0.000 0.306 275 R C -0.963 175.033 176.300 -0.507 0.000 0.958 275 R CA -0.788 55.180 56.100 -0.219 0.000 0.861 275 R CB 1.682 31.926 30.300 -0.094 0.000 1.171 275 R HN 0.645 nan 8.270 nan 0.000 0.445 276 H N 0.471 119.584 119.070 0.071 0.000 2.679 276 H HA 0.194 4.747 4.556 -0.006 0.000 0.360 276 H C -0.188 175.171 175.328 0.052 0.000 1.105 276 H CA -0.619 55.463 56.048 0.056 0.000 1.196 276 H CB 2.278 32.077 29.762 0.062 0.000 1.636 276 H HN 0.685 nan 8.280 nan 0.000 0.531 277 S N 2.407 118.189 115.700 0.136 0.000 2.603 277 S HA 0.264 4.731 4.470 -0.005 0.000 0.268 277 S C 0.527 175.174 174.600 0.079 0.000 1.317 277 S CA -0.891 57.359 58.200 0.084 0.000 1.012 277 S CB 1.647 64.871 63.200 0.040 0.000 0.926 277 S HN 0.592 nan 8.310 nan 0.000 0.539 278 R N 1.112 121.641 120.500 0.048 0.000 2.537 278 R HA 0.158 4.495 4.340 -0.005 0.000 0.280 278 R C -0.296 175.967 176.300 -0.062 0.000 1.058 278 R CA -0.094 56.004 56.100 -0.003 0.000 1.057 278 R CB 0.331 30.628 30.300 -0.004 0.000 0.973 278 R HN 0.515 nan 8.270 nan 0.000 0.438 279 K N 3.715 124.038 120.400 -0.129 0.000 2.098 279 K HA 0.279 4.596 4.320 -0.005 0.000 0.261 279 K C -0.085 176.348 176.600 -0.279 0.000 0.987 279 K CA -0.541 55.639 56.287 -0.180 0.000 0.916 279 K CB 1.124 33.517 32.500 -0.178 0.000 1.039 279 K HN 0.574 nan 8.250 nan 0.000 0.455 280 R N 0.541 120.912 120.500 -0.216 0.000 2.441 280 R HA 0.110 4.447 4.340 -0.005 0.000 0.284 280 R C 0.838 177.053 176.300 -0.141 0.000 1.070 280 R CA -0.158 55.837 56.100 -0.176 0.000 1.047 280 R CB 0.390 30.651 30.300 -0.066 0.000 1.016 280 R HN 0.672 nan 8.270 nan 0.000 0.477 281 W N 1.228 122.605 121.300 0.129 0.000 2.387 281 W HA -0.153 4.504 4.660 -0.005 0.000 0.272 281 W C 1.554 178.153 176.519 0.133 0.000 1.224 281 W CA 0.538 58.023 57.345 0.234 0.000 1.210 281 W CB 0.068 29.656 29.460 0.213 0.000 1.125 281 W HN 0.662 nan 8.180 nan 0.000 0.572 282 E N 0.067 120.390 120.200 0.205 0.000 2.267 282 E HA -0.203 4.144 4.350 -0.005 0.000 0.197 282 E C 1.919 178.467 176.600 -0.086 0.000 0.998 282 E CA 0.869 57.316 56.400 0.078 0.000 0.830 282 E CB -0.342 29.385 29.700 0.045 0.000 0.751 282 E HN 0.206 nan 8.360 nan 0.000 0.491 283 R N -0.394 119.945 120.500 -0.269 0.000 2.159 283 R HA -0.138 4.199 4.340 -0.005 0.000 0.237 283 R C 0.727 176.630 176.300 -0.663 0.000 1.131 283 R CA 1.143 56.909 56.100 -0.556 0.000 0.982 283 R CB -0.099 29.664 30.300 -0.896 0.000 0.868 283 R HN 0.220 nan 8.270 nan 0.000 0.453 284 F N -0.469 119.320 119.950 -0.269 0.000 2.727 284 F HA 0.189 4.712 4.527 -0.005 0.000 0.302 284 F C 0.348 175.889 175.800 -0.432 0.000 1.097 284 F CA -0.331 57.393 58.000 -0.460 0.000 1.330 284 F CB 0.498 38.908 39.000 -0.983 0.000 1.084 284 F HN -0.280 nan 8.300 nan 0.000 0.578 285 V N 1.475 121.324 119.914 -0.108 0.000 2.546 285 V HA 0.294 4.411 4.120 -0.005 0.000 0.284 285 V C -0.278 175.788 176.094 -0.047 0.000 1.050 285 V CA -0.416 61.852 62.300 -0.052 0.000 0.981 285 V CB 0.463 32.330 31.823 0.073 0.000 0.990 285 V HN 0.392 nan 8.190 nan 0.000 0.474 286 H N 0.547 119.680 119.070 0.104 0.000 2.966 286 H HA 0.433 4.986 4.556 -0.005 0.000 0.330 286 H C 1.036 176.418 175.328 0.091 0.000 1.292 286 H CA -0.268 55.824 56.048 0.074 0.000 1.127 286 H CB 0.953 30.749 29.762 0.057 0.000 1.863 286 H HN 0.297 nan 8.280 nan 0.000 0.543 287 S N -0.578 115.295 115.700 0.288 0.000 2.407 287 S HA -0.259 4.208 4.470 -0.005 0.000 0.235 287 S C 1.084 175.836 174.600 0.254 0.000 1.036 287 S CA 2.205 60.525 58.200 0.200 0.000 1.013 287 S CB -0.368 62.906 63.200 0.125 0.000 0.820 287 S HN 0.659 nan 8.310 nan 0.000 0.476 288 E N 1.146 121.588 120.200 0.402 0.000 2.385 288 E HA 0.072 4.419 4.350 -0.005 0.000 0.194 288 E C 1.418 178.255 176.600 0.395 0.000 1.013 288 E CA 0.857 57.471 56.400 0.356 0.000 0.866 288 E CB -0.035 29.826 29.700 0.268 0.000 0.832 288 E HN 0.898 nan 8.360 nan 0.000 0.500 289 N N -1.173 117.694 118.700 0.279 0.000 2.171 289 N HA -0.007 4.730 4.740 -0.005 0.000 0.212 289 N C 1.130 176.612 175.510 -0.045 0.000 1.184 289 N CA 0.069 53.142 53.050 0.038 0.000 0.888 289 N CB -0.073 38.357 38.487 -0.094 0.000 1.038 289 N HN -0.042 nan 8.380 nan 0.000 0.517 290 Q N 0.235 120.091 119.800 0.094 0.000 2.181 290 Q HA -0.191 4.146 4.340 -0.005 0.000 0.205 290 Q C 1.494 177.525 176.000 0.052 0.000 0.980 290 Q CA 1.833 57.680 55.803 0.073 0.000 0.862 290 Q CB -0.359 28.446 28.738 0.112 0.000 0.905 290 Q HN 0.722 nan 8.270 nan 0.000 0.429 291 H N -0.705 118.385 119.070 0.033 0.000 2.521 291 H HA -0.040 4.513 4.556 -0.005 0.000 0.286 291 H C 1.346 176.683 175.328 0.015 0.000 1.034 291 H CA 0.811 56.875 56.048 0.026 0.000 1.278 291 H CB -0.084 29.697 29.762 0.031 0.000 1.386 291 H HN 0.288 nan 8.280 nan 0.000 0.567 292 L N 0.948 121.885 121.223 -0.478 0.000 2.585 292 L HA 0.222 4.559 4.340 -0.005 0.000 0.226 292 L C 0.147 176.892 176.870 -0.209 0.000 1.113 292 L CA -0.168 54.462 54.840 -0.349 0.000 0.876 292 L CB 0.739 42.534 42.059 -0.441 0.000 1.072 292 L HN -0.031 nan 8.230 nan 0.000 0.468 293 V N 0.016 119.840 119.914 -0.149 0.000 2.483 293 V HA 0.549 4.666 4.120 -0.005 0.000 0.295 293 V C 0.056 176.126 176.094 -0.040 0.000 1.035 293 V CA -0.390 61.843 62.300 -0.113 0.000 0.896 293 V CB 1.734 33.538 31.823 -0.033 0.000 0.986 293 V HN 0.338 nan 8.190 nan 0.000 0.447 294 S N 3.646 119.322 115.700 -0.041 0.000 2.607 294 S HA 0.601 5.068 4.470 -0.005 0.000 0.273 294 S C -2.519 172.074 174.600 -0.011 0.000 1.148 294 S CA -1.373 56.825 58.200 -0.003 0.000 0.833 294 S CB 2.133 65.345 63.200 0.022 0.000 1.130 294 S HN 0.346 nan 8.310 nan 0.000 0.470 295 P HA -0.081 nan 4.420 nan 0.000 0.216 295 P C 0.943 178.245 177.300 0.004 0.000 1.153 295 P CA 1.440 64.549 63.100 0.016 0.000 0.858 295 P CB 0.004 31.720 31.700 0.026 0.000 0.789 296 E N -0.328 119.883 120.200 0.018 0.000 2.085 296 E HA -0.163 4.184 4.350 -0.005 0.000 0.194 296 E C 2.147 178.702 176.600 -0.074 0.000 0.994 296 E CA 1.607 58.046 56.400 0.064 0.000 0.801 296 E CB -1.169 28.578 29.700 0.078 0.000 0.743 296 E HN 0.150 nan 8.360 nan 0.000 0.453 297 A N 0.724 123.434 122.820 -0.184 0.000 1.883 297 A HA -0.178 4.139 4.320 -0.005 0.000 0.217 297 A C 2.229 179.476 177.584 -0.563 0.000 1.186 297 A CA 1.341 53.019 52.037 -0.598 0.000 0.624 297 A CB -0.771 17.978 19.000 -0.417 0.000 0.822 297 A HN 0.196 nan 8.150 nan 0.000 0.444 298 L N -0.818 120.195 121.223 -0.348 0.000 2.046 298 L HA -0.200 4.137 4.340 -0.005 0.000 0.208 298 L C 2.431 179.105 176.870 -0.328 0.000 1.077 298 L CA 1.901 56.538 54.840 -0.339 0.000 0.747 298 L CB -0.664 41.356 42.059 -0.064 0.000 0.896 298 L HN 0.487 nan 8.230 nan 0.000 0.432 299 D N -0.202 120.106 120.400 -0.153 0.000 2.117 299 D HA -0.253 4.384 4.640 -0.005 0.000 0.198 299 D C 1.998 178.197 176.300 -0.168 0.000 0.982 299 D CA 0.989 54.963 54.000 -0.044 0.000 0.828 299 D CB 0.002 40.880 40.800 0.131 0.000 0.967 299 D HN 0.176 nan 8.370 nan 0.000 0.464 300 F N 0.695 120.251 119.950 -0.657 0.000 2.102 300 F HA -0.068 4.456 4.527 -0.005 0.000 0.298 300 F C 1.929 177.309 175.800 -0.700 0.000 1.105 300 F CA 0.874 58.270 58.000 -1.006 0.000 1.239 300 F CB -0.972 37.196 39.000 -1.387 0.000 0.991 300 F HN 0.078 nan 8.300 nan 0.000 0.474 301 L N 1.033 121.691 121.223 -0.941 0.000 2.013 301 L HA -0.255 4.082 4.340 -0.005 0.000 0.212 301 L C 2.047 178.406 176.870 -0.852 0.000 1.073 301 L CA 2.540 56.731 54.840 -1.081 0.000 0.753 301 L CB -1.337 39.967 42.059 -1.259 0.000 0.890 301 L HN 0.288 nan 8.230 nan 0.000 0.432 302 D N -0.960 119.051 120.400 -0.648 0.000 2.221 302 D HA -0.210 4.427 4.640 -0.005 0.000 0.204 302 D C 1.965 178.204 176.300 -0.101 0.000 0.982 302 D CA 1.328 55.223 54.000 -0.175 0.000 0.857 302 D CB 0.049 40.893 40.800 0.073 0.000 0.934 302 D HN 0.367 nan 8.370 nan 0.000 0.475 303 K N -0.818 119.469 120.400 -0.189 0.000 2.400 303 K HA 0.128 4.445 4.320 -0.005 0.000 0.194 303 K C 1.722 178.233 176.600 -0.148 0.000 1.033 303 K CA 0.114 56.344 56.287 -0.095 0.000 1.021 303 K CB 0.454 32.949 32.500 -0.008 0.000 0.808 303 K HN 0.239 nan 8.250 nan 0.000 0.505 304 L N 0.247 121.270 121.223 -0.334 0.000 2.200 304 L HA 0.068 4.405 4.340 -0.005 0.000 0.200 304 L C 0.880 177.605 176.870 -0.241 0.000 1.072 304 L CA 0.376 55.018 54.840 -0.330 0.000 0.787 304 L CB 0.078 41.782 42.059 -0.591 0.000 0.957 304 L HN 0.062 nan 8.230 nan 0.000 0.459 305 L N 2.432 123.460 121.223 -0.326 0.000 2.423 305 L HA 0.197 4.534 4.340 -0.005 0.000 0.249 305 L C -0.286 176.623 176.870 0.064 0.000 1.276 305 L CA -0.043 54.613 54.840 -0.306 0.000 1.199 305 L CB -0.392 41.431 42.059 -0.394 0.000 1.407 305 L HN 0.163 nan 8.230 nan 0.000 0.410 306 R N 0.590 121.202 120.500 0.188 0.000 2.562 306 R HA 0.221 4.558 4.340 -0.005 0.000 0.298 306 R C 0.195 176.548 176.300 0.088 0.000 0.961 306 R CA -0.763 55.405 56.100 0.112 0.000 0.881 306 R CB 1.529 31.874 30.300 0.074 0.000 1.159 306 R HN 0.175 nan 8.270 nan 0.000 0.450 307 Y N 0.409 120.662 120.300 -0.079 0.000 2.097 307 Y HA -0.219 4.328 4.550 -0.005 0.000 0.282 307 Y C 1.189 176.543 175.900 -0.910 0.000 1.152 307 Y CA 1.478 59.249 58.100 -0.547 0.000 1.136 307 Y CB -0.103 38.036 38.460 -0.536 0.000 0.975 307 Y HN 0.478 nan 8.280 nan 0.000 0.498 308 D N 0.422 120.625 120.400 -0.328 0.000 2.342 308 D HA -0.069 4.568 4.640 -0.005 0.000 0.260 308 D C 1.382 177.623 176.300 -0.098 0.000 1.278 308 D CA 0.117 54.022 54.000 -0.158 0.000 0.910 308 D CB 0.039 40.899 40.800 0.101 0.000 1.079 308 D HN 0.470 nan 8.370 nan 0.000 0.496 309 H N 2.902 121.960 119.070 -0.020 0.000 2.422 309 H HA -0.161 4.392 4.556 -0.005 0.000 0.298 309 H C 0.947 176.326 175.328 0.086 0.000 1.098 309 H CA 1.010 57.076 56.048 0.029 0.000 1.315 309 H CB -0.055 29.722 29.762 0.024 0.000 1.382 309 H HN 0.533 nan 8.280 nan 0.000 0.523 310 Q N 1.005 120.643 119.800 -0.270 0.000 2.291 310 Q HA -0.081 4.256 4.340 -0.005 0.000 0.205 310 Q C 2.311 178.320 176.000 0.014 0.000 0.970 310 Q CA 1.683 57.448 55.803 -0.063 0.000 0.876 310 Q CB 0.102 28.812 28.738 -0.046 0.000 0.935 310 Q HN 0.659 nan 8.270 nan 0.000 0.455 311 S N -0.473 115.237 115.700 0.016 0.000 2.548 311 S HA 0.100 4.567 4.470 -0.005 0.000 0.215 311 S C 0.580 175.212 174.600 0.053 0.000 0.976 311 S CA -0.399 57.826 58.200 0.041 0.000 0.908 311 S CB 0.215 63.442 63.200 0.046 0.000 0.781 311 S HN 0.118 nan 8.310 nan 0.000 0.519 312 R N 0.950 121.488 120.500 0.064 0.000 2.539 312 R HA 0.395 4.732 4.340 -0.005 0.000 0.275 312 R C -0.226 176.116 176.300 0.070 0.000 1.077 312 R CA -0.457 55.683 56.100 0.067 0.000 1.097 312 R CB 0.419 30.776 30.300 0.096 0.000 1.018 312 R HN 0.319 nan 8.270 nan 0.000 0.483 313 L N 2.146 123.409 121.223 0.066 0.000 2.525 313 L HA -0.014 4.323 4.340 -0.005 0.000 0.278 313 L C 1.240 178.174 176.870 0.107 0.000 1.218 313 L CA 0.134 55.034 54.840 0.100 0.000 0.878 313 L CB 0.075 42.223 42.059 0.148 0.000 1.127 313 L HN 0.771 nan 8.230 nan 0.000 0.492 314 T N -0.067 114.550 114.554 0.105 0.000 2.813 314 T HA 0.269 4.616 4.350 -0.005 0.000 0.297 314 T C 1.248 176.033 174.700 0.141 0.000 1.036 314 T CA -0.224 61.945 62.100 0.115 0.000 1.044 314 T CB 1.346 70.254 68.868 0.065 0.000 0.993 314 T HN 0.656 nan 8.240 nan 0.000 0.535 315 A N 1.244 124.168 122.820 0.173 0.000 1.908 315 A HA -0.096 4.221 4.320 -0.005 0.000 0.218 315 A C 2.477 180.095 177.584 0.056 0.000 1.181 315 A CA 1.893 53.998 52.037 0.113 0.000 0.627 315 A CB -0.904 18.145 19.000 0.080 0.000 0.818 315 A HN 0.846 nan 8.150 nan 0.000 0.445 316 R N 0.065 120.608 120.500 0.071 0.000 2.075 316 R HA -0.080 4.257 4.340 -0.005 0.000 0.232 316 R C 2.023 178.361 176.300 0.062 0.000 1.126 316 R CA 1.929 58.056 56.100 0.044 0.000 0.963 316 R CB -0.497 29.835 30.300 0.053 0.000 0.858 316 R HN 0.710 nan 8.270 nan 0.000 0.435 317 E N -0.530 119.720 120.200 0.084 0.000 2.085 317 E HA -0.207 4.140 4.350 -0.005 0.000 0.194 317 E C 1.900 178.605 176.600 0.174 0.000 0.994 317 E CA 1.264 57.733 56.400 0.115 0.000 0.801 317 E CB -0.207 29.561 29.700 0.114 0.000 0.743 317 E HN 0.458 nan 8.360 nan 0.000 0.453 318 A N 1.124 124.068 122.820 0.206 0.000 1.908 318 A HA -0.221 4.096 4.320 -0.005 0.000 0.218 318 A C 2.145 179.856 177.584 0.211 0.000 1.181 318 A CA 1.637 53.866 52.037 0.321 0.000 0.627 318 A CB -0.522 18.717 19.000 0.399 0.000 0.818 318 A HN 0.165 nan 8.150 nan 0.000 0.445 319 M N -0.509 119.123 119.600 0.053 0.000 2.374 319 M HA -0.097 4.380 4.480 -0.005 0.000 0.264 319 M C 1.333 177.761 176.300 0.213 0.000 1.067 319 M CA 0.929 56.217 55.300 -0.019 0.000 1.103 319 M CB -0.228 32.261 32.600 -0.186 0.000 1.402 319 M HN 0.303 nan 8.290 nan 0.000 0.444 320 E N -0.542 119.770 120.200 0.187 0.000 2.482 320 E HA -0.033 4.314 4.350 -0.005 0.000 0.196 320 E C 0.465 177.168 176.600 0.172 0.000 1.047 320 E CA 0.356 56.872 56.400 0.192 0.000 0.869 320 E CB -0.345 29.436 29.700 0.136 0.000 0.836 320 E HN 0.469 nan 8.360 nan 0.000 0.520 321 H N 1.286 120.400 119.070 0.073 0.000 2.732 321 H HA 0.033 4.586 4.556 -0.005 0.000 0.351 321 H C -1.662 173.398 175.328 -0.447 0.000 1.090 321 H CA -1.599 54.359 56.048 -0.148 0.000 1.431 321 H CB 1.558 31.151 29.762 -0.283 0.000 1.447 321 H HN -0.245 nan 8.280 nan 0.000 0.582 322 P HA -0.210 nan 4.420 nan 0.000 0.219 322 P C 1.068 177.933 177.300 -0.724 0.000 1.144 322 P CA 1.134 63.318 63.100 -1.526 0.000 0.806 322 P CB -0.220 30.902 31.700 -0.963 0.000 0.771 323 Y N -0.683 119.363 120.300 -0.423 0.000 2.256 323 Y HA -0.173 4.374 4.550 -0.005 0.000 0.288 323 Y C 1.473 176.962 175.900 -0.685 0.000 1.155 323 Y CA 1.441 59.184 58.100 -0.596 0.000 1.203 323 Y CB -0.825 37.067 38.460 -0.946 0.000 0.980 323 Y HN -0.098 nan 8.280 nan 0.000 0.530 324 F N -2.289 117.500 119.950 -0.268 0.000 2.765 324 F HA 0.050 4.574 4.527 -0.005 0.000 0.302 324 F C 1.357 177.073 175.800 -0.140 0.000 1.111 324 F CA -0.402 57.421 58.000 -0.294 0.000 1.359 324 F CB -0.721 38.152 39.000 -0.212 0.000 1.097 324 F HN 0.001 nan 8.300 nan 0.000 0.577 325 Y N -0.232 120.029 120.300 -0.064 0.000 2.274 325 Y HA -0.212 4.335 4.550 -0.005 0.000 0.290 325 Y C 2.717 178.577 175.900 -0.066 0.000 1.145 325 Y CA 1.153 59.216 58.100 -0.062 0.000 1.203 325 Y CB -1.494 36.934 38.460 -0.054 0.000 0.984 325 Y HN 0.054 nan 8.280 nan 0.000 0.533 326 T N -0.364 114.235 114.554 0.075 0.000 3.055 326 T HA 0.045 4.392 4.350 -0.005 0.000 0.265 326 T C 0.511 175.286 174.700 0.125 0.000 1.111 326 T CA 0.103 62.247 62.100 0.073 0.000 1.118 326 T CB -0.554 68.346 68.868 0.053 0.000 0.909 326 T HN -0.119 nan 8.240 nan 0.000 0.501 327 V N 3.125 123.033 119.914 -0.009 0.000 2.455 327 V HA 0.233 4.350 4.120 -0.005 0.000 0.273 327 V C 0.418 176.506 176.094 -0.010 0.000 1.045 327 V CA -0.712 61.552 62.300 -0.060 0.000 0.976 327 V CB 1.148 32.806 31.823 -0.276 0.000 0.993 327 V HN 0.088 nan 8.190 nan 0.000 0.475 328 V N 7.189 127.185 119.914 0.136 0.000 2.540 328 V HA 0.107 4.224 4.120 -0.005 0.000 0.297 328 V C 0.685 176.777 176.094 -0.004 0.000 1.024 328 V CA -0.030 62.313 62.300 0.071 0.000 1.105 328 V CB 0.341 32.231 31.823 0.112 0.000 0.938 328 V HN 0.784 nan 8.190 nan 0.000 0.482 329 K N 0.000 120.372 120.400 -0.046 0.000 2.780 329 K HA 0.000 4.317 4.320 -0.005 0.000 0.191 329 K CA 0.000 56.253 56.287 -0.057 0.000 0.838 329 K CB 0.000 32.455 32.500 -0.075 0.000 1.064 329 K HN 0.000 nan 8.250 nan 0.000 0.543