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 3f07_1_A DATA FIRST_RESID 13 DATA SEQUENCE SLVPVYIYSP EYVSMCDSLA KIPKRASMVH SLIEAYALHK QMRIVKPKVA DATA SEQUENCE SMEEMATFHT DAYLQHLQKV SQEGDDDHPD SIEYGLGYDC PATEGIFDYA DATA SEQUENCE AAIGGATITA AQCLIDGMCK VAINWSGGWH HAKKDEASGF CYLNDAVLGI DATA SEQUENCE LRLRRKFERI LYVDLDLHHG DGVEDAFSFT SKVMTVSLHK FSPGFFPGTG DATA SEQUENCE DVSDVGLGKG RYYSVNVPIQ DGIQDEKYYQ ICESVLKEVY QAFNPKAVVL DATA SEQUENCE QLGADTIAGD PMCSFNMTPV GIGKCLKYIL QWQLATLILG GGGYNLANTA DATA SEQUENCE RCWTYLTGVI LGKTLSSEIP DHEFFTAYGP DYVLEITPSC RPDRNEPHRI DATA SEQUENCE QQILNYIKGN LKHVVI 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 13 S HA 0.000 nan 4.470 nan 0.000 0.327 13 S C 0.000 174.606 174.600 0.010 0.000 1.055 13 S CA 0.000 58.207 58.200 0.011 0.000 1.107 13 S CB 0.000 63.206 63.200 0.010 0.000 0.593 14 L N 1.067 122.294 121.223 0.006 0.000 2.616 14 L HA 0.444 4.783 4.340 -0.001 0.000 0.229 14 L C 0.590 177.459 176.870 -0.001 0.000 1.110 14 L CA 0.431 55.272 54.840 0.002 0.000 0.884 14 L CB 0.109 42.168 42.059 0.001 0.000 1.115 14 L HN 0.430 nan 8.230 nan 0.000 0.481 15 V N 2.133 122.049 119.914 0.003 0.000 2.530 15 V HA 0.330 4.449 4.120 -0.001 0.000 0.282 15 V C -2.038 174.060 176.094 0.007 0.000 1.048 15 V CA -1.674 60.628 62.300 0.004 0.000 0.997 15 V CB 1.280 33.109 31.823 0.010 0.000 0.987 15 V HN 0.048 nan 8.190 nan 0.000 0.477 16 P HA 0.179 nan 4.420 nan 0.000 0.271 16 P C -1.018 176.302 177.300 0.033 0.000 1.218 16 P CA -0.053 63.049 63.100 0.004 0.000 0.780 16 P CB 0.688 32.383 31.700 -0.007 0.000 0.901 17 V N 4.195 124.126 119.914 0.027 0.000 2.383 17 V HA 0.105 4.224 4.120 -0.001 0.000 0.275 17 V C -0.440 175.712 176.094 0.095 0.000 1.036 17 V CA -0.235 62.094 62.300 0.049 0.000 0.889 17 V CB 0.215 32.041 31.823 0.005 0.000 0.985 17 V HN 0.418 nan 8.190 nan 0.000 0.459 18 Y N 6.579 126.877 120.300 -0.002 0.000 2.841 18 Y HA 0.519 5.069 4.550 -0.001 0.000 0.329 18 Y C 0.010 175.942 175.900 0.052 0.000 1.062 18 Y CA -1.705 56.407 58.100 0.020 0.000 1.281 18 Y CB 0.383 38.899 38.460 0.092 0.000 1.147 18 Y HN 0.551 nan 8.280 nan 0.000 0.521 19 I N 6.985 127.416 120.570 -0.232 0.000 2.845 19 I HA -0.047 4.122 4.170 -0.001 0.000 0.290 19 I C -0.487 175.367 176.117 -0.438 0.000 1.202 19 I CA 0.909 62.024 61.300 -0.309 0.000 1.406 19 I CB -0.916 36.897 38.000 -0.312 0.000 1.383 19 I HN 0.581 nan 8.210 nan 0.000 0.549 20 Y N 5.378 125.412 120.300 -0.443 0.000 2.624 20 Y HA 0.645 5.194 4.550 -0.001 0.000 0.334 20 Y C -0.918 174.872 175.900 -0.183 0.000 1.155 20 Y CA -1.009 56.871 58.100 -0.365 0.000 1.046 20 Y CB 1.698 39.856 38.460 -0.503 0.000 1.316 20 Y HN 0.464 nan 8.280 nan 0.000 0.457 21 S N 6.004 120.674 115.700 -1.717 0.000 2.581 21 S HA 0.297 4.766 4.470 -0.001 0.000 0.306 21 S C -2.722 171.279 174.600 -0.999 0.000 1.080 21 S CA -0.551 56.962 58.200 -1.145 0.000 0.925 21 S CB 1.462 64.383 63.200 -0.465 0.000 1.128 21 S HN 0.494 nan 8.310 nan 0.000 0.451 22 P HA -0.169 nan 4.420 nan 0.000 0.217 22 P C 0.887 178.137 177.300 -0.083 0.000 1.148 22 P CA 1.536 64.556 63.100 -0.133 0.000 0.834 22 P CB 0.185 31.930 31.700 0.076 0.000 0.783 23 E N -0.797 119.342 120.200 -0.102 0.000 2.031 23 E HA -0.188 4.161 4.350 -0.001 0.000 0.193 23 E C 2.154 178.739 176.600 -0.025 0.000 0.994 23 E CA 1.031 57.407 56.400 -0.041 0.000 0.800 23 E CB -1.494 28.183 29.700 -0.039 0.000 0.752 23 E HN 0.281 nan 8.360 nan 0.000 0.447 24 Y N 1.008 121.179 120.300 -0.214 0.000 2.128 24 Y HA -0.246 4.303 4.550 -0.001 0.000 0.284 24 Y C 2.093 177.899 175.900 -0.157 0.000 1.154 24 Y CA 1.222 59.193 58.100 -0.214 0.000 1.149 24 Y CB -0.512 37.771 38.460 -0.293 0.000 0.976 24 Y HN -0.116 nan 8.280 nan 0.000 0.505 25 V N -0.705 119.087 119.914 -0.203 0.000 2.332 25 V HA -0.322 3.797 4.120 -0.001 0.000 0.248 25 V C 2.455 178.490 176.094 -0.098 0.000 1.055 25 V CA 2.128 64.332 62.300 -0.160 0.000 1.038 25 V CB -1.041 30.820 31.823 0.064 0.000 0.651 25 V HN 0.395 nan 8.190 nan 0.000 0.450 26 S N -0.427 115.251 115.700 -0.036 0.000 2.368 26 S HA -0.253 4.216 4.470 -0.001 0.000 0.225 26 S C 1.922 176.517 174.600 -0.008 0.000 1.030 26 S CA 2.094 60.302 58.200 0.013 0.000 0.999 26 S CB -0.421 62.800 63.200 0.034 0.000 0.844 26 S HN 0.529 nan 8.310 nan 0.000 0.459 27 M N 1.686 121.248 119.600 -0.062 0.000 2.073 27 M HA -0.127 4.352 4.480 -0.001 0.000 0.258 27 M C 2.059 178.314 176.300 -0.075 0.000 1.070 27 M CA 1.618 56.884 55.300 -0.056 0.000 1.103 27 M CB -1.054 31.484 32.600 -0.103 0.000 1.321 27 M HN 0.373 nan 8.290 nan 0.000 0.405 28 C N 0.557 119.692 119.300 -0.275 0.000 2.419 28 C HA -0.108 4.351 4.460 -0.001 0.000 0.281 28 C C 2.148 177.178 174.990 0.066 0.000 1.336 28 C CA 0.825 59.699 59.018 -0.240 0.000 1.770 28 C CB -1.566 25.906 27.740 -0.447 0.000 1.929 28 C HN 0.562 nan 8.230 nan 0.000 0.509 29 D N 1.163 121.593 120.400 0.050 0.000 2.178 29 D HA -0.086 4.553 4.640 -0.001 0.000 0.202 29 D C 2.269 178.663 176.300 0.156 0.000 0.974 29 D CA 1.695 55.757 54.000 0.104 0.000 0.841 29 D CB -0.394 40.462 40.800 0.092 0.000 0.953 29 D HN 0.620 nan 8.370 nan 0.000 0.478 30 S N 0.045 115.856 115.700 0.185 0.000 2.595 30 S HA -0.096 4.373 4.470 -0.001 0.000 0.235 30 S C 0.857 175.571 174.600 0.190 0.000 0.974 30 S CA -0.286 58.021 58.200 0.179 0.000 0.942 30 S CB -0.367 62.936 63.200 0.172 0.000 0.766 30 S HN 0.132 nan 8.310 nan 0.000 0.536 31 L N 2.144 123.544 121.223 0.294 0.000 2.410 31 L HA 0.566 4.905 4.340 -0.001 0.000 0.273 31 L C 1.227 178.199 176.870 0.169 0.000 1.144 31 L CA -0.036 54.934 54.840 0.217 0.000 0.863 31 L CB -0.147 42.169 42.059 0.427 0.000 1.140 31 L HN 0.190 nan 8.230 nan 0.000 0.463 32 A N 5.062 127.961 122.820 0.132 0.000 1.862 32 A HA -0.287 4.032 4.320 -0.001 0.000 0.217 32 A C 2.066 179.719 177.584 0.115 0.000 1.251 32 A CA 2.118 54.231 52.037 0.126 0.000 0.673 32 A CB -0.813 18.271 19.000 0.140 0.000 0.843 32 A HN 0.883 nan 8.150 nan 0.000 0.458 33 K N -0.016 120.446 120.400 0.103 0.000 2.293 33 K HA -0.128 4.191 4.320 -0.001 0.000 0.204 33 K C 0.720 177.345 176.600 0.042 0.000 1.045 33 K CA 1.668 57.930 56.287 -0.042 0.000 0.933 33 K CB -0.503 31.676 32.500 -0.535 0.000 0.736 33 K HN 0.761 nan 8.250 nan 0.000 0.463 34 I N -2.408 118.225 120.570 0.106 0.000 2.926 34 I HA 0.379 4.548 4.170 -0.001 0.000 0.295 34 I C -2.724 173.453 176.117 0.101 0.000 1.463 34 I CA -2.240 59.122 61.300 0.104 0.000 0.892 34 I CB 1.448 39.515 38.000 0.112 0.000 1.874 34 I HN -0.224 nan 8.210 nan 0.000 0.620 35 P HA 0.039 nan 4.420 nan 0.000 0.267 35 P C 0.087 177.427 177.300 0.066 0.000 1.205 35 P CA 0.388 63.541 63.100 0.088 0.000 0.765 35 P CB 1.105 32.854 31.700 0.082 0.000 0.828 36 K N 1.069 121.515 120.400 0.078 0.000 3.529 36 K HA -0.221 4.099 4.320 -0.001 0.000 0.313 36 K C 1.509 178.076 176.600 -0.056 0.000 1.316 36 K CA 1.149 57.470 56.287 0.057 0.000 0.988 36 K CB -1.490 31.083 32.500 0.120 0.000 1.252 36 K HN 0.584 nan 8.250 nan 0.000 0.438 37 R N 0.733 121.214 120.500 -0.032 0.000 2.073 37 R HA -0.070 4.269 4.340 -0.001 0.000 0.234 37 R C 2.190 178.465 176.300 -0.041 0.000 1.134 37 R CA 1.811 57.866 56.100 -0.075 0.000 0.952 37 R CB -0.210 30.066 30.300 -0.040 0.000 0.850 37 R HN 0.303 nan 8.270 nan 0.000 0.433 38 A N 0.157 122.988 122.820 0.019 0.000 1.917 38 A HA -0.192 4.127 4.320 -0.001 0.000 0.219 38 A C 2.241 179.875 177.584 0.084 0.000 1.182 38 A CA 2.145 54.213 52.037 0.053 0.000 0.633 38 A CB -0.637 18.345 19.000 -0.030 0.000 0.819 38 A HN 0.436 nan 8.150 nan 0.000 0.448 39 S N -0.690 115.038 115.700 0.047 0.000 2.355 39 S HA -0.138 4.332 4.470 -0.001 0.000 0.222 39 S C 2.035 176.598 174.600 -0.061 0.000 1.031 39 S CA 1.681 59.946 58.200 0.109 0.000 0.993 39 S CB -0.397 62.921 63.200 0.197 0.000 0.859 39 S HN 0.576 nan 8.310 nan 0.000 0.453 40 M N 0.659 119.980 119.600 -0.465 0.000 2.144 40 M HA -0.130 4.350 4.480 -0.001 0.000 0.260 40 M C 2.069 178.298 176.300 -0.119 0.000 1.067 40 M CA 1.246 56.158 55.300 -0.646 0.000 1.095 40 M CB -0.590 31.649 32.600 -0.601 0.000 1.365 40 M HN 0.185 nan 8.290 nan 0.000 0.406 41 V N -0.931 118.969 119.914 -0.024 0.000 2.283 41 V HA -0.269 3.850 4.120 -0.001 0.000 0.243 41 V C 2.250 178.423 176.094 0.131 0.000 1.039 41 V CA 2.298 64.634 62.300 0.061 0.000 1.016 41 V CB -0.903 31.003 31.823 0.140 0.000 0.650 41 V HN 0.469 nan 8.190 nan 0.000 0.449 42 H N 0.055 119.205 119.070 0.133 0.000 2.352 42 H HA -0.159 4.397 4.556 -0.001 0.000 0.299 42 H C 2.546 177.909 175.328 0.058 0.000 1.097 42 H CA 2.018 58.160 56.048 0.156 0.000 1.311 42 H CB -0.323 29.556 29.762 0.195 0.000 1.377 42 H HN 0.330 nan 8.280 nan 0.000 0.504 43 S N -0.827 114.917 115.700 0.073 0.000 2.374 43 S HA -0.147 4.322 4.470 -0.001 0.000 0.227 43 S C 2.088 176.641 174.600 -0.079 0.000 1.037 43 S CA 1.371 59.631 58.200 0.100 0.000 1.024 43 S CB -0.518 62.992 63.200 0.516 0.000 0.861 43 S HN 0.425 nan 8.310 nan 0.000 0.456 44 L N 1.215 122.369 121.223 -0.116 0.000 2.156 44 L HA 0.246 4.585 4.340 -0.001 0.000 0.208 44 L C 1.895 178.666 176.870 -0.166 0.000 1.095 44 L CA 1.430 56.098 54.840 -0.286 0.000 0.770 44 L CB -0.483 41.467 42.059 -0.183 0.000 0.914 44 L HN 0.376 nan 8.230 nan 0.000 0.439 45 I N -0.718 119.747 120.570 -0.175 0.000 2.493 45 I HA -0.235 3.935 4.170 -0.001 0.000 0.254 45 I C 2.355 178.276 176.117 -0.327 0.000 1.160 45 I CA 1.164 62.344 61.300 -0.201 0.000 1.445 45 I CB -0.131 37.753 38.000 -0.193 0.000 1.086 45 I HN 0.403 nan 8.210 nan 0.000 0.433 46 E N 1.098 121.000 120.200 -0.497 0.000 2.112 46 E HA -0.139 4.210 4.350 -0.001 0.000 0.190 46 E C 2.294 178.643 176.600 -0.419 0.000 0.979 46 E CA 0.939 56.877 56.400 -0.768 0.000 0.814 46 E CB 0.037 29.276 29.700 -0.768 0.000 0.762 46 E HN 0.440 nan 8.360 nan 0.000 0.460 47 A N -0.155 122.505 122.820 -0.268 0.000 2.019 47 A HA -0.147 4.172 4.320 -0.001 0.000 0.219 47 A C 1.273 178.730 177.584 -0.211 0.000 1.164 47 A CA 0.978 52.887 52.037 -0.214 0.000 0.644 47 A CB -0.468 18.340 19.000 -0.319 0.000 0.805 47 A HN 0.390 nan 8.150 nan 0.000 0.449 48 Y N -1.006 119.172 120.300 -0.203 0.000 2.468 48 Y HA 0.419 4.968 4.550 -0.001 0.000 0.268 48 Y C 1.407 177.253 175.900 -0.090 0.000 1.177 48 Y CA -0.102 57.921 58.100 -0.128 0.000 1.265 48 Y CB -0.212 38.173 38.460 -0.125 0.000 1.103 48 Y HN 0.407 nan 8.280 nan 0.000 0.522 49 A N 0.437 123.254 122.820 -0.004 0.000 2.364 49 A HA -0.256 4.063 4.320 -0.001 0.000 0.288 49 A C 0.920 178.630 177.584 0.209 0.000 1.433 49 A CA 1.005 53.110 52.037 0.113 0.000 0.757 49 A CB -1.902 17.195 19.000 0.162 0.000 1.098 49 A HN 0.664 nan 8.150 nan 0.000 0.380 50 L N -0.809 120.477 121.223 0.105 0.000 2.307 50 L HA -0.020 4.319 4.340 -0.001 0.000 0.211 50 L C 2.365 179.295 176.870 0.101 0.000 1.099 50 L CA 1.116 55.990 54.840 0.057 0.000 0.816 50 L CB -0.549 41.479 42.059 -0.053 0.000 0.952 50 L HN 0.927 nan 8.230 nan 0.000 0.455 51 H N -0.331 118.660 119.070 -0.132 0.000 2.390 51 H HA -0.174 4.381 4.556 -0.001 0.000 0.298 51 H C 1.797 177.116 175.328 -0.014 0.000 1.106 51 H CA 1.073 57.062 56.048 -0.097 0.000 1.297 51 H CB -0.304 29.431 29.762 -0.045 0.000 1.375 51 H HN 0.232 nan 8.280 nan 0.000 0.509 52 K N 0.599 120.946 120.400 -0.087 0.000 2.211 52 K HA -0.129 4.190 4.320 -0.001 0.000 0.204 52 K C 1.695 178.268 176.600 -0.045 0.000 1.047 52 K CA 1.471 57.654 56.287 -0.174 0.000 0.935 52 K CB 0.004 32.428 32.500 -0.127 0.000 0.728 52 K HN 0.585 nan 8.250 nan 0.000 0.452 53 Q N -0.265 119.537 119.800 0.003 0.000 2.280 53 Q HA 0.191 4.530 4.340 -0.001 0.000 0.202 53 Q C 0.150 176.155 176.000 0.008 0.000 0.903 53 Q CA 0.066 55.870 55.803 0.003 0.000 0.948 53 Q CB 0.366 29.106 28.738 0.004 0.000 1.058 53 Q HN 0.253 nan 8.270 nan 0.000 0.493 54 M N -0.534 119.080 119.600 0.023 0.000 2.719 54 M HA 0.424 4.904 4.480 -0.001 0.000 0.291 54 M C -0.544 175.802 176.300 0.077 0.000 1.264 54 M CA -0.853 54.478 55.300 0.051 0.000 0.811 54 M CB 2.380 35.020 32.600 0.066 0.000 1.756 54 M HN -0.186 nan 8.290 nan 0.000 0.464 55 R N 1.542 122.098 120.500 0.094 0.000 2.215 55 R HA 0.491 4.830 4.340 -0.001 0.000 0.337 55 R C -1.452 174.927 176.300 0.132 0.000 1.010 55 R CA -0.592 55.560 56.100 0.087 0.000 0.871 55 R CB 0.277 30.609 30.300 0.053 0.000 1.134 55 R HN 0.477 nan 8.270 nan 0.000 0.477 56 I N 3.960 124.624 120.570 0.158 0.000 2.696 56 I HA 0.104 4.273 4.170 -0.001 0.000 0.284 56 I C -0.079 176.091 176.117 0.088 0.000 1.129 56 I CA 0.087 61.503 61.300 0.192 0.000 1.410 56 I CB 1.313 39.470 38.000 0.261 0.000 1.399 56 I HN 0.196 nan 8.210 nan 0.000 0.579 57 V N 5.165 125.097 119.914 0.030 0.000 2.733 57 V HA 0.335 4.454 4.120 -0.001 0.000 0.306 57 V C -0.226 175.797 176.094 -0.119 0.000 1.084 57 V CA -1.230 61.046 62.300 -0.040 0.000 0.905 57 V CB 1.898 33.688 31.823 -0.056 0.000 1.010 57 V HN 0.569 nan 8.190 nan 0.000 0.424 58 K N 4.046 124.372 120.400 -0.123 0.000 2.276 58 K HA 0.391 4.711 4.320 -0.001 0.000 0.283 58 K C -2.569 173.893 176.600 -0.230 0.000 1.044 58 K CA -1.496 54.678 56.287 -0.189 0.000 0.944 58 K CB 1.056 33.471 32.500 -0.140 0.000 1.012 58 K HN 0.374 nan 8.250 nan 0.000 0.472 59 P HA 0.049 nan 4.420 nan 0.000 0.271 59 P C -1.006 176.141 177.300 -0.255 0.000 1.233 59 P CA -0.197 62.663 63.100 -0.400 0.000 0.764 59 P CB 0.456 31.711 31.700 -0.742 0.000 0.825 60 K N 3.548 123.833 120.400 -0.191 0.000 2.111 60 K HA 0.159 4.478 4.320 -0.001 0.000 0.249 60 K C -0.440 176.092 176.600 -0.113 0.000 1.157 60 K CA -0.293 55.919 56.287 -0.125 0.000 1.048 60 K CB -0.814 31.632 32.500 -0.091 0.000 1.498 60 K HN 0.190 nan 8.250 nan 0.000 0.344 61 V N 2.907 122.754 119.914 -0.113 0.000 2.800 61 V HA -0.215 3.904 4.120 -0.001 0.000 0.299 61 V C 0.743 176.795 176.094 -0.069 0.000 1.151 61 V CA 0.441 62.684 62.300 -0.094 0.000 1.297 61 V CB -0.696 31.087 31.823 -0.068 0.000 0.835 61 V HN 0.773 nan 8.190 nan 0.000 0.484 62 A N 5.711 128.489 122.820 -0.071 0.000 2.567 62 A HA 0.377 4.696 4.320 -0.001 0.000 0.240 62 A C 0.915 178.488 177.584 -0.018 0.000 1.053 62 A CA 0.521 52.537 52.037 -0.036 0.000 0.755 62 A CB 0.026 19.013 19.000 -0.022 0.000 0.978 62 A HN 1.330 nan 8.150 nan 0.000 0.507 63 S N 2.719 118.427 115.700 0.014 0.000 2.603 63 S HA 0.273 4.742 4.470 -0.001 0.000 0.268 63 S C 1.076 175.722 174.600 0.076 0.000 1.317 63 S CA 0.214 58.439 58.200 0.041 0.000 1.012 63 S CB 0.537 63.760 63.200 0.039 0.000 0.926 63 S HN 0.916 nan 8.310 nan 0.000 0.539 64 M N 1.099 120.768 119.600 0.116 0.000 2.106 64 M HA -0.124 4.355 4.480 -0.001 0.000 0.259 64 M C 1.958 178.338 176.300 0.133 0.000 1.068 64 M CA 2.205 57.606 55.300 0.168 0.000 1.100 64 M CB -1.065 31.632 32.600 0.162 0.000 1.351 64 M HN 0.970 nan 8.290 nan 0.000 0.404 65 E N -0.530 119.728 120.200 0.096 0.000 2.106 65 E HA -0.206 4.143 4.350 -0.001 0.000 0.192 65 E C 1.778 178.432 176.600 0.091 0.000 0.984 65 E CA 1.418 57.868 56.400 0.084 0.000 0.806 65 E CB -0.106 29.630 29.700 0.061 0.000 0.750 65 E HN 0.717 nan 8.360 nan 0.000 0.458 66 E N 0.122 120.373 120.200 0.085 0.000 2.047 66 E HA -0.172 4.177 4.350 -0.001 0.000 0.191 66 E C 2.186 178.863 176.600 0.129 0.000 0.987 66 E CA 1.311 57.764 56.400 0.087 0.000 0.799 66 E CB -0.091 29.646 29.700 0.061 0.000 0.752 66 E HN 0.365 nan 8.360 nan 0.000 0.449 67 M N 0.472 120.162 119.600 0.150 0.000 2.213 67 M HA -0.116 4.363 4.480 -0.001 0.000 0.263 67 M C 2.279 178.750 176.300 0.285 0.000 1.062 67 M CA 1.161 56.602 55.300 0.235 0.000 1.105 67 M CB -0.176 32.552 32.600 0.214 0.000 1.385 67 M HN 0.066 nan 8.290 nan 0.000 0.417 68 A N 0.270 123.216 122.820 0.210 0.000 2.239 68 A HA -0.061 4.258 4.320 -0.001 0.000 0.209 68 A C 2.021 179.691 177.584 0.144 0.000 1.171 68 A CA 1.480 53.627 52.037 0.183 0.000 0.768 68 A CB -1.085 17.997 19.000 0.135 0.000 0.790 68 A HN 0.607 nan 8.150 nan 0.000 0.478 69 T N -5.007 109.641 114.554 0.155 0.000 3.118 69 T HA 0.050 4.399 4.350 -0.001 0.000 0.260 69 T C 0.954 175.755 174.700 0.169 0.000 1.139 69 T CA 1.296 63.475 62.100 0.132 0.000 1.085 69 T CB -0.277 68.664 68.868 0.123 0.000 0.934 69 T HN 0.510 nan 8.240 nan 0.000 0.518 70 F N 0.279 120.221 119.950 -0.015 0.000 2.764 70 F HA 0.371 4.897 4.527 -0.001 0.000 0.342 70 F C 0.181 175.876 175.800 -0.175 0.000 0.873 70 F CA -0.785 57.128 58.000 -0.144 0.000 1.086 70 F CB 0.669 39.520 39.000 -0.249 0.000 0.937 70 F HN 0.095 nan 8.300 nan 0.000 0.623 71 H N 1.708 120.730 119.070 -0.080 0.000 2.467 71 H HA 0.340 4.895 4.556 -0.002 0.000 0.331 71 H C 0.271 175.607 175.328 0.013 0.000 1.120 71 H CA 0.306 56.294 56.048 -0.100 0.000 1.270 71 H CB 1.450 31.343 29.762 0.218 0.000 1.466 71 H HN 0.119 nan 8.280 nan 0.000 0.504 72 T N -0.260 114.387 114.554 0.154 0.000 2.926 72 T HA -0.025 4.324 4.350 -0.001 0.000 0.307 72 T C 0.790 175.606 174.700 0.192 0.000 1.059 72 T CA -0.484 61.699 62.100 0.139 0.000 1.122 72 T CB 0.636 69.587 68.868 0.138 0.000 0.972 72 T HN 0.397 nan 8.240 nan 0.000 0.545 73 D N 1.996 122.471 120.400 0.126 0.000 2.117 73 D HA -0.012 4.628 4.640 -0.001 0.000 0.197 73 D C 2.381 178.733 176.300 0.086 0.000 0.987 73 D CA 1.693 55.752 54.000 0.099 0.000 0.829 73 D CB -0.580 40.258 40.800 0.062 0.000 0.961 73 D HN 0.760 nan 8.370 nan 0.000 0.460 74 A N 0.131 123.016 122.820 0.108 0.000 1.903 74 A HA -0.287 4.032 4.320 -0.001 0.000 0.219 74 A C 2.158 179.786 177.584 0.074 0.000 1.191 74 A CA 1.722 53.822 52.037 0.104 0.000 0.638 74 A CB -1.147 17.963 19.000 0.184 0.000 0.823 74 A HN 0.413 nan 8.150 nan 0.000 0.451 75 Y N 0.289 120.637 120.300 0.079 0.000 2.109 75 Y HA -0.100 4.449 4.550 -0.002 0.000 0.285 75 Y C 2.036 177.931 175.900 -0.008 0.000 1.131 75 Y CA 1.713 59.837 58.100 0.040 0.000 1.121 75 Y CB -0.585 37.997 38.460 0.203 0.000 0.987 75 Y HN 0.198 nan 8.280 nan 0.000 0.495 76 L N 0.172 121.325 121.223 -0.116 0.000 2.081 76 L HA -0.321 4.018 4.340 -0.001 0.000 0.212 76 L C 2.503 179.247 176.870 -0.210 0.000 1.080 76 L CA 1.846 56.614 54.840 -0.118 0.000 0.754 76 L CB -0.647 41.496 42.059 0.139 0.000 0.893 76 L HN 0.385 nan 8.230 nan 0.000 0.433 77 Q N -1.335 118.357 119.800 -0.180 0.000 2.049 77 Q HA -0.228 4.111 4.340 -0.001 0.000 0.198 77 Q C 2.188 178.040 176.000 -0.248 0.000 0.971 77 Q CA 1.461 57.133 55.803 -0.218 0.000 0.833 77 Q CB -0.288 28.379 28.738 -0.117 0.000 0.896 77 Q HN 0.608 nan 8.270 nan 0.000 0.434 78 H N 0.745 119.585 119.070 -0.383 0.000 2.387 78 H HA -0.085 4.470 4.556 -0.001 0.000 0.299 78 H C 2.144 177.236 175.328 -0.393 0.000 1.090 78 H CA 0.831 56.636 56.048 -0.405 0.000 1.332 78 H CB 0.111 29.454 29.762 -0.697 0.000 1.386 78 H HN 0.217 nan 8.280 nan 0.000 0.516 79 L N 0.669 121.539 121.223 -0.588 0.000 2.131 79 L HA -0.195 4.145 4.340 -0.001 0.000 0.210 79 L C 2.709 179.354 176.870 -0.376 0.000 1.092 79 L CA 1.324 55.844 54.840 -0.533 0.000 0.759 79 L CB -0.255 41.487 42.059 -0.527 0.000 0.903 79 L HN 0.409 nan 8.230 nan 0.000 0.435 80 Q N -0.054 119.441 119.800 -0.508 0.000 1.990 80 Q HA -0.240 4.099 4.340 -0.001 0.000 0.200 80 Q C 2.093 177.848 176.000 -0.408 0.000 0.980 80 Q CA 1.775 57.149 55.803 -0.716 0.000 0.832 80 Q CB 0.059 28.201 28.738 -0.994 0.000 0.897 80 Q HN 0.432 nan 8.270 nan 0.000 0.427 81 K N 0.068 120.278 120.400 -0.318 0.000 1.990 81 K HA -0.248 4.071 4.320 -0.001 0.000 0.225 81 K C 2.123 178.575 176.600 -0.247 0.000 1.053 81 K CA 2.381 58.538 56.287 -0.215 0.000 0.982 81 K CB -1.125 31.315 32.500 -0.099 0.000 0.734 81 K HN 0.344 nan 8.250 nan 0.000 0.448 82 V N -0.491 119.226 119.914 -0.330 0.000 2.363 82 V HA -0.305 3.814 4.120 -0.001 0.000 0.254 82 V C 2.293 178.243 176.094 -0.241 0.000 1.074 82 V CA 2.510 64.605 62.300 -0.341 0.000 1.069 82 V CB -0.893 30.673 31.823 -0.428 0.000 0.659 82 V HN 0.411 nan 8.190 nan 0.000 0.455 83 S N 0.080 115.651 115.700 -0.216 0.000 2.402 83 S HA -0.163 4.307 4.470 -0.001 0.000 0.229 83 S C 1.667 176.209 174.600 -0.097 0.000 1.021 83 S CA 1.517 59.640 58.200 -0.130 0.000 0.974 83 S CB -0.484 62.693 63.200 -0.038 0.000 0.800 83 S HN 0.868 nan 8.310 nan 0.000 0.484 84 Q N 0.608 120.336 119.800 -0.120 0.000 2.579 84 Q HA 0.402 4.741 4.340 -0.001 0.000 0.344 84 Q C 0.130 176.076 176.000 -0.090 0.000 0.997 84 Q CA -0.132 55.617 55.803 -0.089 0.000 0.991 84 Q CB 0.445 29.126 28.738 -0.094 0.000 1.279 84 Q HN 0.525 nan 8.270 nan 0.000 0.420 85 E N -1.674 118.469 120.200 -0.095 0.000 2.159 85 E HA 0.244 4.593 4.350 -0.001 0.000 0.122 85 E C -0.243 176.303 176.600 -0.090 0.000 2.220 85 E CA 0.014 56.357 56.400 -0.094 0.000 1.302 85 E CB 0.071 29.695 29.700 -0.128 0.000 1.260 85 E HN 0.154 nan 8.360 nan 0.000 0.848 86 G N 1.130 109.863 108.800 -0.112 0.000 5.540 86 G HA2 0.119 4.078 3.960 -0.001 0.000 0.197 86 G HA3 0.119 4.078 3.960 -0.001 0.000 0.197 86 G C -0.755 174.079 174.900 -0.110 0.000 0.747 86 G CA 0.116 45.159 45.100 -0.095 0.000 0.706 86 G HN 0.417 nan 8.290 nan 0.000 0.292 87 D N 2.187 122.476 120.400 -0.184 0.000 2.904 87 D HA -0.139 4.500 4.640 -0.001 0.000 0.231 87 D C -0.290 175.944 176.300 -0.109 0.000 1.185 87 D CA 1.124 54.995 54.000 -0.216 0.000 0.783 87 D CB -0.521 40.211 40.800 -0.113 0.000 0.961 87 D HN 0.597 nan 8.370 nan 0.000 0.409 88 D N 1.727 122.056 120.400 -0.118 0.000 2.357 88 D HA 0.056 4.695 4.640 -0.001 0.000 0.265 88 D C 1.023 177.368 176.300 0.075 0.000 1.334 88 D CA 0.035 54.027 54.000 -0.014 0.000 0.984 88 D CB 1.011 41.804 40.800 -0.012 0.000 1.077 88 D HN 0.373 nan 8.370 nan 0.000 0.514 89 D N 1.470 121.918 120.400 0.080 0.000 4.376 89 D HA -0.260 4.379 4.640 -0.001 0.000 0.184 89 D C 0.030 176.443 176.300 0.188 0.000 0.937 89 D CA 1.313 55.380 54.000 0.111 0.000 2.091 89 D CB -1.584 39.277 40.800 0.101 0.000 1.128 89 D HN 0.832 nan 8.370 nan 0.000 0.422 90 H N 1.220 120.321 119.070 0.052 0.000 2.097 90 H HA -0.128 4.427 4.556 -0.001 0.000 0.304 90 H C -1.706 173.672 175.328 0.083 0.000 0.833 90 H CA 0.510 56.608 56.048 0.082 0.000 1.006 90 H CB -0.104 29.742 29.762 0.140 0.000 1.562 90 H HN 0.289 nan 8.280 nan 0.000 0.290 91 P HA -0.083 nan 4.420 nan 0.000 0.245 91 P C 0.662 177.990 177.300 0.048 0.000 1.212 91 P CA 1.161 64.295 63.100 0.058 0.000 0.774 91 P CB 0.052 31.765 31.700 0.022 0.000 0.999 92 D N -0.609 119.810 120.400 0.032 0.000 2.349 92 D HA -0.099 4.540 4.640 -0.001 0.000 0.215 92 D C 1.905 178.329 176.300 0.206 0.000 1.016 92 D CA 0.424 54.444 54.000 0.034 0.000 0.870 92 D CB -0.378 40.364 40.800 -0.098 0.000 0.917 92 D HN 0.069 nan 8.370 nan 0.000 0.524 93 S N 1.657 117.533 115.700 0.294 0.000 2.377 93 S HA -0.325 4.144 4.470 -0.001 0.000 0.224 93 S C 1.937 176.708 174.600 0.285 0.000 1.042 93 S CA 1.290 59.726 58.200 0.392 0.000 1.086 93 S CB -1.008 62.350 63.200 0.263 0.000 0.995 93 S HN 0.278 nan 8.310 nan 0.000 0.428 94 I N 2.855 123.516 120.570 0.150 0.000 2.300 94 I HA -0.186 3.983 4.170 -0.001 0.000 0.252 94 I C 2.632 178.769 176.117 0.034 0.000 1.119 94 I CA 1.827 63.175 61.300 0.080 0.000 1.384 94 I CB -0.938 37.085 38.000 0.037 0.000 1.062 94 I HN 0.342 nan 8.210 nan 0.000 0.426 95 E N 0.043 120.238 120.200 -0.010 0.000 2.265 95 E HA -0.186 4.163 4.350 -0.001 0.000 0.196 95 E C 1.301 177.661 176.600 -0.400 0.000 0.996 95 E CA 1.465 57.725 56.400 -0.233 0.000 0.832 95 E CB -0.111 29.380 29.700 -0.348 0.000 0.756 95 E HN 0.671 nan 8.360 nan 0.000 0.491 96 Y N -2.173 118.231 120.300 0.174 0.000 2.500 96 Y HA 0.374 4.923 4.550 -0.002 0.000 0.246 96 Y C 1.464 177.489 175.900 0.208 0.000 1.146 96 Y CA 0.165 58.421 58.100 0.260 0.000 1.230 96 Y CB 1.338 40.128 38.460 0.550 0.000 1.214 96 Y HN 0.123 nan 8.280 nan 0.000 0.526 97 G N -0.174 108.757 108.800 0.218 0.000 2.217 97 G HA2 -0.234 3.725 3.960 -0.001 0.000 0.246 97 G HA3 -0.234 3.725 3.960 -0.001 0.000 0.246 97 G C -0.133 174.846 174.900 0.132 0.000 0.990 97 G CA -0.279 44.901 45.100 0.135 0.000 0.627 97 G HN 0.038 nan 8.290 nan 0.000 0.522 98 L N 1.597 122.946 121.223 0.211 0.000 2.500 98 L HA 0.564 4.903 4.340 -0.001 0.000 0.272 98 L C 1.282 178.207 176.870 0.091 0.000 1.149 98 L CA 1.687 56.617 54.840 0.150 0.000 0.897 98 L CB -0.102 42.041 42.059 0.139 0.000 1.178 98 L HN 0.562 nan 8.230 nan 0.000 0.473 99 G N 3.032 111.850 108.800 0.029 0.000 3.454 99 G HA2 -0.010 3.949 3.960 -0.001 0.000 0.162 99 G HA3 -0.010 3.949 3.960 -0.001 0.000 0.162 99 G C 0.095 175.007 174.900 0.021 0.000 1.223 99 G CA 0.201 45.320 45.100 0.031 0.000 1.394 99 G HN 0.362 nan 8.290 nan 0.000 0.709 100 Y N 0.896 121.123 120.300 -0.122 0.000 2.382 100 Y HA 0.318 4.867 4.550 -0.001 0.000 0.292 100 Y C 1.641 177.355 175.900 -0.310 0.000 1.151 100 Y CA 1.702 59.714 58.100 -0.147 0.000 1.198 100 Y CB 0.394 38.786 38.460 -0.113 0.000 1.195 100 Y HN 0.204 nan 8.280 nan 0.000 0.530 101 D N -0.159 119.822 120.400 -0.697 0.000 2.358 101 D HA 0.016 4.655 4.640 -0.001 0.000 0.241 101 D C -0.290 175.221 176.300 -1.315 0.000 1.094 101 D CA 0.656 53.935 54.000 -1.203 0.000 0.907 101 D CB -0.405 39.935 40.800 -0.767 0.000 0.893 101 D HN 0.169 nan 8.370 nan 0.000 0.528 102 C N 1.563 120.399 119.300 -0.774 0.000 3.079 102 C HA 0.121 4.581 4.460 -0.001 0.000 0.246 102 C C -2.474 172.513 174.990 -0.004 0.000 1.025 102 C CA -1.184 57.557 59.018 -0.462 0.000 1.081 102 C CB 0.686 28.248 27.740 -0.297 0.000 1.757 102 C HN 0.083 nan 8.230 nan 0.000 0.646 103 P HA 0.151 nan 4.420 nan 0.000 0.266 103 P C 0.131 177.438 177.300 0.012 0.000 1.215 103 P CA 0.804 63.907 63.100 0.006 0.000 0.763 103 P CB 0.814 32.512 31.700 -0.003 0.000 0.806 104 A N 3.345 126.141 122.820 -0.041 0.000 3.033 104 A HA 0.200 4.519 4.320 -0.001 0.000 0.250 104 A C 1.214 178.700 177.584 -0.163 0.000 1.633 104 A CA -0.112 51.832 52.037 -0.154 0.000 1.290 104 A CB -1.379 17.544 19.000 -0.129 0.000 1.048 104 A HN 0.612 nan 8.150 nan 0.000 0.648 105 T N -1.352 113.110 114.554 -0.154 0.000 2.640 105 T HA 0.131 4.480 4.350 -0.001 0.000 0.316 105 T C 0.312 174.933 174.700 -0.131 0.000 1.036 105 T CA 0.066 62.100 62.100 -0.110 0.000 1.009 105 T CB 0.268 69.091 68.868 -0.075 0.000 1.017 105 T HN 0.648 nan 8.240 nan 0.000 0.530 106 E N -0.446 119.704 120.200 -0.083 0.000 2.383 106 E HA 0.392 4.742 4.350 -0.001 0.000 0.264 106 E C 1.249 177.821 176.600 -0.047 0.000 1.050 106 E CA 0.266 56.625 56.400 -0.067 0.000 0.896 106 E CB -0.295 29.381 29.700 -0.040 0.000 0.982 106 E HN 1.164 nan 8.360 nan 0.000 0.424 107 G N 4.024 112.808 108.800 -0.027 0.000 2.258 107 G HA2 -0.274 3.685 3.960 -0.001 0.000 0.274 107 G HA3 -0.274 3.685 3.960 -0.001 0.000 0.274 107 G C 0.613 175.539 174.900 0.044 0.000 1.021 107 G CA 0.827 45.943 45.100 0.026 0.000 0.798 107 G HN 0.699 nan 8.290 nan 0.000 0.507 108 I N -3.942 116.605 120.570 -0.038 0.000 2.716 108 I HA 0.235 4.404 4.170 -0.001 0.000 0.259 108 I C 2.209 178.362 176.117 0.060 0.000 1.172 108 I CA 0.740 61.989 61.300 -0.085 0.000 1.478 108 I CB -0.396 37.327 38.000 -0.463 0.000 1.104 108 I HN 0.080 nan 8.210 nan 0.000 0.439 109 F N 3.375 123.275 119.950 -0.084 0.000 2.065 109 F HA -0.269 4.257 4.527 -0.002 0.000 0.298 109 F C 2.151 177.976 175.800 0.043 0.000 1.112 109 F CA 2.006 59.978 58.000 -0.048 0.000 1.212 109 F CB -0.461 38.485 39.000 -0.089 0.000 0.975 109 F HN 0.107 nan 8.300 nan 0.000 0.476 110 D N -1.013 119.424 120.400 0.062 0.000 2.182 110 D HA -0.265 4.375 4.640 -0.001 0.000 0.201 110 D C 2.049 178.349 176.300 -0.001 0.000 0.986 110 D CA 1.615 55.607 54.000 -0.013 0.000 0.847 110 D CB -0.900 39.948 40.800 0.080 0.000 0.942 110 D HN 0.469 nan 8.370 nan 0.000 0.467 111 Y N 2.036 122.312 120.300 -0.041 0.000 2.070 111 Y HA -0.257 4.292 4.550 -0.002 0.000 0.280 111 Y C 2.468 178.380 175.900 0.021 0.000 1.148 111 Y CA 2.216 60.324 58.100 0.013 0.000 1.125 111 Y CB -0.383 38.110 38.460 0.055 0.000 0.975 111 Y HN -0.037 nan 8.280 nan 0.000 0.492 112 A N 0.948 123.938 122.820 0.283 0.000 1.842 112 A HA -0.274 4.045 4.320 -0.001 0.000 0.217 112 A C 2.459 180.022 177.584 -0.034 0.000 1.206 112 A CA 2.737 54.889 52.037 0.192 0.000 0.630 112 A CB -1.851 17.222 19.000 0.121 0.000 0.839 112 A HN 0.751 nan 8.150 nan 0.000 0.447 113 A N -0.443 122.230 122.820 -0.246 0.000 1.940 113 A HA -0.041 4.278 4.320 -0.001 0.000 0.221 113 A C 2.532 180.039 177.584 -0.128 0.000 1.190 113 A CA 3.002 54.888 52.037 -0.253 0.000 0.647 113 A CB -1.241 17.496 19.000 -0.438 0.000 0.821 113 A HN 1.354 nan 8.150 nan 0.000 0.457 114 A N -0.320 122.441 122.820 -0.098 0.000 1.865 114 A HA -0.110 4.209 4.320 -0.001 0.000 0.217 114 A C 2.187 179.781 177.584 0.016 0.000 1.191 114 A CA 1.652 53.672 52.037 -0.028 0.000 0.623 114 A CB -0.593 18.419 19.000 0.019 0.000 0.826 114 A HN 0.531 nan 8.150 nan 0.000 0.444 115 I N -0.607 119.969 120.570 0.010 0.000 2.133 115 I HA -0.174 3.995 4.170 -0.001 0.000 0.238 115 I C 2.795 178.885 176.117 -0.046 0.000 1.074 115 I CA 1.172 62.480 61.300 0.013 0.000 1.342 115 I CB -0.882 37.021 38.000 -0.163 0.000 1.053 115 I HN 0.406 nan 8.210 nan 0.000 0.404 116 G N 0.541 109.334 108.800 -0.011 0.000 2.469 116 G HA2 -0.239 3.720 3.960 -0.001 0.000 0.220 116 G HA3 -0.239 3.720 3.960 -0.001 0.000 0.220 116 G C 1.656 176.534 174.900 -0.036 0.000 1.136 116 G CA 1.014 46.123 45.100 0.015 0.000 0.759 116 G HN 0.527 nan 8.290 nan 0.000 0.562 117 G N 1.088 109.842 108.800 -0.077 0.000 2.414 117 G HA2 0.054 4.014 3.960 -0.001 0.000 0.215 117 G HA3 0.054 4.014 3.960 -0.001 0.000 0.215 117 G C 2.101 176.899 174.900 -0.171 0.000 1.188 117 G CA 1.577 46.611 45.100 -0.109 0.000 0.783 117 G HN 0.661 nan 8.290 nan 0.000 0.537 118 A N 0.399 123.054 122.820 -0.275 0.000 1.884 118 A HA -0.147 4.173 4.320 -0.001 0.000 0.219 118 A C 2.519 179.960 177.584 -0.238 0.000 1.197 118 A CA 2.835 54.638 52.037 -0.391 0.000 0.637 118 A CB -1.293 17.316 19.000 -0.652 0.000 0.827 118 A HN 0.316 nan 8.150 nan 0.000 0.450 119 T N 0.094 114.549 114.554 -0.164 0.000 2.759 119 T HA -0.101 4.248 4.350 -0.001 0.000 0.269 119 T C 1.761 176.410 174.700 -0.085 0.000 1.042 119 T CA 1.529 63.559 62.100 -0.117 0.000 1.140 119 T CB -0.427 68.396 68.868 -0.075 0.000 0.864 119 T HN 0.437 nan 8.240 nan 0.000 0.455 120 I N 0.880 121.407 120.570 -0.071 0.000 2.252 120 I HA -0.165 4.004 4.170 -0.001 0.000 0.245 120 I C 2.713 178.797 176.117 -0.056 0.000 1.102 120 I CA 1.039 62.313 61.300 -0.042 0.000 1.385 120 I CB -0.600 37.384 38.000 -0.027 0.000 1.064 120 I HN 0.227 nan 8.210 nan 0.000 0.414 121 T N 0.873 115.370 114.554 -0.095 0.000 2.652 121 T HA -0.220 4.129 4.350 -0.001 0.000 0.267 121 T C 2.107 176.757 174.700 -0.084 0.000 1.039 121 T CA 1.627 63.668 62.100 -0.099 0.000 1.153 121 T CB -0.416 68.361 68.868 -0.152 0.000 0.863 121 T HN 0.485 nan 8.240 nan 0.000 0.428 122 A N 1.610 124.366 122.820 -0.107 0.000 1.903 122 A HA -0.074 4.246 4.320 -0.001 0.000 0.219 122 A C 2.644 180.198 177.584 -0.050 0.000 1.191 122 A CA 2.351 54.332 52.037 -0.094 0.000 0.638 122 A CB -1.271 17.654 19.000 -0.126 0.000 0.823 122 A HN 0.555 nan 8.150 nan 0.000 0.451 123 A N -1.979 120.821 122.820 -0.033 0.000 1.933 123 A HA -0.175 4.144 4.320 -0.001 0.000 0.218 123 A C 2.159 179.767 177.584 0.039 0.000 1.175 123 A CA 1.796 53.842 52.037 0.014 0.000 0.628 123 A CB -0.450 18.564 19.000 0.022 0.000 0.814 123 A HN 0.485 nan 8.150 nan 0.000 0.444 124 Q N -0.119 119.686 119.800 0.009 0.000 2.020 124 Q HA -0.172 4.167 4.340 -0.001 0.000 0.202 124 Q C 2.402 178.413 176.000 0.018 0.000 0.982 124 Q CA 1.912 57.721 55.803 0.011 0.000 0.838 124 Q CB -0.996 27.734 28.738 -0.012 0.000 0.899 124 Q HN 0.743 nan 8.270 nan 0.000 0.423 125 C N 0.353 119.655 119.300 0.003 0.000 2.401 125 C HA -0.149 4.310 4.460 -0.001 0.000 0.276 125 C C 2.878 177.890 174.990 0.037 0.000 1.233 125 C CA 0.541 59.564 59.018 0.008 0.000 1.753 125 C CB -1.426 26.307 27.740 -0.012 0.000 2.029 125 C HN 0.431 nan 8.230 nan 0.000 0.478 126 L N 0.263 121.518 121.223 0.053 0.000 2.046 126 L HA -0.160 4.179 4.340 -0.001 0.000 0.208 126 L C 2.550 179.545 176.870 0.209 0.000 1.077 126 L CA 1.517 56.419 54.840 0.103 0.000 0.747 126 L CB -0.480 41.629 42.059 0.082 0.000 0.896 126 L HN 0.358 nan 8.230 nan 0.000 0.432 127 I N -0.234 120.451 120.570 0.191 0.000 2.142 127 I HA -0.289 3.880 4.170 -0.001 0.000 0.240 127 I C 1.213 177.356 176.117 0.043 0.000 1.078 127 I CA 1.259 62.633 61.300 0.123 0.000 1.343 127 I CB -0.305 37.721 38.000 0.043 0.000 1.046 127 I HN 0.268 nan 8.210 nan 0.000 0.405 128 D N 1.296 121.716 120.400 0.034 0.000 2.355 128 D HA 0.031 4.670 4.640 -0.001 0.000 0.253 128 D C 1.526 177.842 176.300 0.027 0.000 1.187 128 D CA 0.841 54.850 54.000 0.015 0.000 0.900 128 D CB -0.322 40.482 40.800 0.007 0.000 0.915 128 D HN 0.506 nan 8.370 nan 0.000 0.516 129 G N 1.613 110.446 108.800 0.054 0.000 2.225 129 G HA2 -0.426 3.533 3.960 -0.001 0.000 0.272 129 G HA3 -0.426 3.533 3.960 -0.001 0.000 0.272 129 G C 0.982 175.906 174.900 0.039 0.000 0.996 129 G CA 0.927 46.061 45.100 0.056 0.000 0.710 129 G HN 0.453 nan 8.290 nan 0.000 0.522 130 M N -0.283 119.335 119.600 0.031 0.000 2.446 130 M HA 0.161 4.640 4.480 -0.001 0.000 0.263 130 M C 1.275 177.586 176.300 0.020 0.000 1.066 130 M CA 1.946 57.259 55.300 0.020 0.000 1.087 130 M CB -0.184 32.424 32.600 0.014 0.000 1.406 130 M HN 1.018 nan 8.290 nan 0.000 0.459 131 C N -3.229 116.086 119.300 0.025 0.000 3.216 131 C HA 0.417 4.876 4.460 -0.001 0.000 0.346 131 C C 0.378 175.379 174.990 0.018 0.000 1.384 131 C CA -1.142 57.886 59.018 0.016 0.000 1.208 131 C CB 1.151 28.895 27.740 0.006 0.000 1.483 131 C HN 0.188 nan 8.230 nan 0.000 0.453 132 K N -0.057 120.345 120.400 0.003 0.000 2.354 132 K HA 0.385 4.704 4.320 -0.001 0.000 0.194 132 K C -0.218 176.363 176.600 -0.032 0.000 1.045 132 K CA 0.638 56.922 56.287 -0.006 0.000 1.026 132 K CB 0.925 33.422 32.500 -0.005 0.000 0.866 132 K HN 0.634 nan 8.250 nan 0.000 0.530 133 V N 1.108 121.001 119.914 -0.036 0.000 2.569 133 V HA 0.492 4.611 4.120 -0.001 0.000 0.301 133 V C -1.073 174.982 176.094 -0.065 0.000 1.044 133 V CA -1.199 61.064 62.300 -0.061 0.000 0.874 133 V CB 1.685 33.467 31.823 -0.069 0.000 1.002 133 V HN 0.099 nan 8.190 nan 0.000 0.424 134 A N 6.174 128.939 122.820 -0.091 0.000 2.331 134 A HA 0.952 5.272 4.320 -0.001 0.000 0.320 134 A C -0.855 176.620 177.584 -0.181 0.000 1.138 134 A CA -0.508 51.468 52.037 -0.101 0.000 0.790 134 A CB 0.918 19.867 19.000 -0.085 0.000 1.206 134 A HN 0.765 nan 8.150 nan 0.000 0.470 135 I N 1.759 122.214 120.570 -0.192 0.000 2.530 135 I HA 0.447 4.616 4.170 -0.001 0.000 0.297 135 I C -0.338 175.562 176.117 -0.362 0.000 1.011 135 I CA -0.670 60.408 61.300 -0.371 0.000 1.107 135 I CB 2.285 40.064 38.000 -0.368 0.000 1.285 135 I HN 0.683 nan 8.210 nan 0.000 0.436 136 N N 4.290 122.685 118.700 -0.508 0.000 2.732 136 N HA 0.204 4.943 4.740 -0.001 0.000 0.247 136 N C -0.452 174.844 175.510 -0.356 0.000 1.305 136 N CA -0.606 52.246 53.050 -0.329 0.000 0.762 136 N CB 0.473 38.816 38.487 -0.239 0.000 1.361 136 N HN 0.587 nan 8.380 nan 0.000 0.545 137 W N 1.410 122.591 121.300 -0.198 0.000 2.525 137 W HA 0.009 4.668 4.660 -0.001 0.000 0.259 137 W C 1.811 178.086 176.519 -0.407 0.000 1.253 137 W CA 0.100 57.167 57.345 -0.463 0.000 1.262 137 W CB 0.310 29.558 29.460 -0.354 0.000 1.122 137 W HN 0.401 nan 8.180 nan 0.000 0.607 138 S N -0.121 115.552 115.700 -0.045 0.000 2.387 138 S HA 0.020 4.490 4.470 -0.001 0.000 0.226 138 S C 1.638 175.969 174.600 -0.447 0.000 1.026 138 S CA 0.793 58.866 58.200 -0.212 0.000 0.972 138 S CB -0.811 62.242 63.200 -0.245 0.000 0.814 138 S HN 0.261 nan 8.310 nan 0.000 0.477 139 G N -0.276 108.337 108.800 -0.312 0.000 2.583 139 G HA2 0.400 4.359 3.960 -0.001 0.000 0.275 139 G HA3 0.400 4.359 3.960 -0.001 0.000 0.275 139 G C 0.836 175.581 174.900 -0.259 0.000 1.342 139 G CA 0.121 45.028 45.100 -0.322 0.000 1.030 139 G HN 0.938 nan 8.290 nan 0.000 0.520 140 G N -2.729 106.042 108.800 -0.049 0.000 2.154 140 G HA2 -0.197 3.762 3.960 -0.001 0.000 0.186 140 G HA3 -0.197 3.762 3.960 -0.001 0.000 0.186 140 G C 0.372 175.500 174.900 0.380 0.000 1.000 140 G CA 0.055 45.220 45.100 0.107 0.000 0.664 140 G HN 0.606 nan 8.290 nan 0.000 0.513 141 W N 2.508 123.850 121.300 0.069 0.000 1.319 141 W HA 0.279 4.938 4.660 -0.002 0.000 0.506 141 W C 1.763 178.393 176.519 0.185 0.000 0.626 141 W CA -0.147 57.281 57.345 0.138 0.000 2.268 141 W CB -0.395 29.183 29.460 0.197 0.000 1.536 141 W HN 0.661 nan 8.180 nan 0.000 0.199 142 H N -2.071 117.116 119.070 0.196 0.000 2.559 142 H HA -0.089 4.466 4.556 -0.001 0.000 0.273 142 H C 1.284 176.586 175.328 -0.044 0.000 1.000 142 H CA 0.524 56.586 56.048 0.023 0.000 1.195 142 H CB 0.192 29.970 29.762 0.027 0.000 1.368 142 H HN 0.351 nan 8.280 nan 0.000 0.592 143 H N 1.362 120.592 119.070 0.266 0.000 2.486 143 H HA 0.309 4.864 4.556 -0.002 0.000 0.287 143 H C 1.256 176.658 175.328 0.123 0.000 1.010 143 H CA 0.464 56.563 56.048 0.085 0.000 1.324 143 H CB -0.175 29.663 29.762 0.127 0.000 1.446 143 H HN 0.463 nan 8.280 nan 0.000 0.537 144 A N 3.121 126.119 122.820 0.297 0.000 2.580 144 A HA -0.000 4.319 4.320 -0.001 0.000 0.244 144 A C 0.540 178.346 177.584 0.369 0.000 1.045 144 A CA 0.242 52.470 52.037 0.318 0.000 0.761 144 A CB 0.116 19.378 19.000 0.437 0.000 0.962 144 A HN 0.077 nan 8.150 nan 0.000 0.512 145 K N 1.899 122.446 120.400 0.245 0.000 2.098 145 K HA 0.166 4.485 4.320 -0.001 0.000 0.244 145 K C 1.363 178.007 176.600 0.074 0.000 1.014 145 K CA -0.361 56.035 56.287 0.180 0.000 0.917 145 K CB 0.828 33.349 32.500 0.035 0.000 1.072 145 K HN 0.778 nan 8.250 nan 0.000 0.477 146 K N 0.363 120.602 120.400 -0.268 0.000 2.362 146 K HA -0.174 4.145 4.320 -0.001 0.000 0.202 146 K C -0.290 176.154 176.600 -0.261 0.000 1.045 146 K CA 1.669 57.453 56.287 -0.839 0.000 0.936 146 K CB -0.261 31.758 32.500 -0.802 0.000 0.747 146 K HN 0.573 nan 8.250 nan 0.000 0.467 147 D N -0.376 119.887 120.400 -0.228 0.000 3.361 147 D HA 0.145 4.784 4.640 -0.001 0.000 0.246 147 D C -1.288 174.783 176.300 -0.382 0.000 1.395 147 D CA -0.448 53.372 54.000 -0.300 0.000 0.839 147 D CB -0.258 40.549 40.800 0.013 0.000 1.469 147 D HN 0.355 nan 8.370 nan 0.000 0.636 148 E N 0.543 120.322 120.200 -0.702 0.000 3.969 148 E HA 0.420 4.770 4.350 -0.001 0.000 0.392 148 E C -1.301 175.205 176.600 -0.157 0.000 1.040 148 E CA -0.529 55.715 56.400 -0.260 0.000 0.784 148 E CB 0.517 30.150 29.700 -0.112 0.000 1.278 148 E HN 0.386 nan 8.360 nan 0.000 0.515 149 A N 2.702 125.551 122.820 0.048 0.000 2.409 149 A HA 0.593 4.912 4.320 -0.001 0.000 0.246 149 A C 0.062 177.658 177.584 0.020 0.000 1.099 149 A CA 0.613 52.720 52.037 0.117 0.000 0.789 149 A CB 1.056 20.208 19.000 0.254 0.000 1.053 149 A HN 0.520 nan 8.150 nan 0.000 0.503 150 S N -1.060 114.620 115.700 -0.033 0.000 2.563 150 S HA 0.492 4.961 4.470 -0.001 0.000 0.279 150 S C 0.018 174.568 174.600 -0.085 0.000 1.155 150 S CA 0.555 58.742 58.200 -0.021 0.000 0.928 150 S CB 0.497 63.759 63.200 0.104 0.000 1.107 150 S HN 2.654 nan 8.310 nan 0.000 0.462 151 G N 3.388 112.016 108.800 -0.287 0.000 2.357 151 G HA2 -0.234 3.725 3.960 -0.001 0.000 0.282 151 G HA3 -0.234 3.725 3.960 -0.001 0.000 0.282 151 G C 0.376 175.181 174.900 -0.157 0.000 0.910 151 G CA 0.693 45.549 45.100 -0.406 0.000 1.267 151 G HN 1.581 nan 8.290 nan 0.000 0.476 152 F N -3.671 115.964 119.950 -0.526 0.000 3.034 152 F HA -0.253 4.273 4.527 -0.001 0.000 0.286 152 F C 1.342 176.511 175.800 -1.052 0.000 0.804 152 F CA 0.518 58.067 58.000 -0.751 0.000 1.161 152 F CB -1.999 36.660 39.000 -0.568 0.000 1.317 152 F HN 0.543 nan 8.300 nan 0.000 0.453 153 C N 0.712 119.625 119.300 -0.644 0.000 2.301 153 C HA 0.439 4.898 4.460 -0.001 0.000 0.313 153 C C 1.381 176.275 174.990 -0.158 0.000 1.121 153 C CA -0.610 58.125 59.018 -0.472 0.000 1.507 153 C CB -0.826 26.868 27.740 -0.076 0.000 1.975 153 C HN 0.387 nan 8.230 nan 0.000 0.425 154 Y N 1.237 121.654 120.300 0.196 0.000 2.517 154 Y HA 0.317 4.866 4.550 -0.002 0.000 0.281 154 Y C 0.841 176.935 175.900 0.323 0.000 1.125 154 Y CA 0.173 58.434 58.100 0.267 0.000 1.283 154 Y CB 0.152 38.747 38.460 0.225 0.000 1.042 154 Y HN 0.420 nan 8.280 nan 0.000 0.547 155 L N 0.741 122.285 121.223 0.534 0.000 2.472 155 L HA 0.384 4.723 4.340 -0.001 0.000 0.260 155 L C -1.374 175.866 176.870 0.616 0.000 0.963 155 L CA -0.466 54.668 54.840 0.490 0.000 0.829 155 L CB 2.050 44.348 42.059 0.398 0.000 1.348 155 L HN 0.009 nan 8.230 nan 0.000 0.408 156 N N 3.393 122.550 118.700 0.761 0.000 2.949 156 N HA 0.058 4.797 4.740 -0.001 0.000 0.243 156 N C 0.791 176.446 175.510 0.243 0.000 1.113 156 N CA -0.190 53.119 53.050 0.431 0.000 0.980 156 N CB 0.665 39.303 38.487 0.252 0.000 1.256 156 N HN 0.643 nan 8.380 nan 0.000 0.508 157 D N 1.859 122.404 120.400 0.241 0.000 2.144 157 D HA -0.195 4.444 4.640 -0.001 0.000 0.199 157 D C 1.389 177.711 176.300 0.038 0.000 0.984 157 D CA 0.723 54.794 54.000 0.118 0.000 0.834 157 D CB -0.116 40.725 40.800 0.067 0.000 0.955 157 D HN 0.356 nan 8.370 nan 0.000 0.465 158 A N 1.313 124.156 122.820 0.038 0.000 1.884 158 A HA -0.171 4.148 4.320 -0.001 0.000 0.219 158 A C 2.728 180.232 177.584 -0.133 0.000 1.197 158 A CA 2.316 54.326 52.037 -0.044 0.000 0.637 158 A CB -1.076 17.887 19.000 -0.062 0.000 0.827 158 A HN 0.218 nan 8.150 nan 0.000 0.450 159 V N 0.069 119.872 119.914 -0.185 0.000 2.261 159 V HA -0.269 3.851 4.120 -0.001 0.000 0.246 159 V C 2.593 178.644 176.094 -0.072 0.000 1.047 159 V CA 1.981 64.166 62.300 -0.191 0.000 1.015 159 V CB -0.809 30.565 31.823 -0.748 0.000 0.642 159 V HN 0.583 nan 8.190 nan 0.000 0.446 160 L N 0.327 121.509 121.223 -0.068 0.000 2.021 160 L HA -0.202 4.137 4.340 -0.001 0.000 0.215 160 L C 2.642 179.533 176.870 0.034 0.000 1.074 160 L CA 2.032 56.888 54.840 0.027 0.000 0.760 160 L CB -1.291 40.812 42.059 0.073 0.000 0.889 160 L HN 0.507 nan 8.230 nan 0.000 0.433 161 G N 0.086 108.892 108.800 0.010 0.000 2.440 161 G HA2 -0.227 3.732 3.960 -0.001 0.000 0.218 161 G HA3 -0.227 3.732 3.960 -0.001 0.000 0.218 161 G C 1.563 176.477 174.900 0.023 0.000 1.154 161 G CA 0.776 45.881 45.100 0.007 0.000 0.767 161 G HN 0.321 nan 8.290 nan 0.000 0.552 162 I N 0.317 120.889 120.570 0.005 0.000 2.226 162 I HA -0.133 4.037 4.170 -0.001 0.000 0.245 162 I C 2.722 178.891 176.117 0.087 0.000 1.100 162 I CA 0.617 61.910 61.300 -0.011 0.000 1.374 162 I CB -0.250 37.638 38.000 -0.187 0.000 1.057 162 I HN 0.146 nan 8.210 nan 0.000 0.413 163 L N 0.290 121.601 121.223 0.147 0.000 1.994 163 L HA -0.225 4.115 4.340 -0.001 0.000 0.208 163 L C 2.805 179.741 176.870 0.109 0.000 1.071 163 L CA 1.311 56.246 54.840 0.158 0.000 0.745 163 L CB -0.665 41.478 42.059 0.139 0.000 0.892 163 L HN 0.208 nan 8.230 nan 0.000 0.431 164 R N 0.511 121.061 120.500 0.084 0.000 2.105 164 R HA -0.199 4.141 4.340 -0.001 0.000 0.239 164 R C 2.013 178.364 176.300 0.085 0.000 1.135 164 R CA 1.664 57.805 56.100 0.068 0.000 0.967 164 R CB -0.785 29.544 30.300 0.049 0.000 0.861 164 R HN 0.143 nan 8.270 nan 0.000 0.442 165 L N 0.745 122.035 121.223 0.112 0.000 2.056 165 L HA 0.048 4.387 4.340 -0.001 0.000 0.207 165 L C 2.256 179.260 176.870 0.223 0.000 1.078 165 L CA 1.714 56.672 54.840 0.197 0.000 0.749 165 L CB -0.656 41.503 42.059 0.167 0.000 0.901 165 L HN 0.196 nan 8.230 nan 0.000 0.433 166 R N -0.911 119.683 120.500 0.157 0.000 2.355 166 R HA -0.144 4.195 4.340 -0.001 0.000 0.219 166 R C 2.211 178.555 176.300 0.074 0.000 1.107 166 R CA 0.562 56.744 56.100 0.137 0.000 1.021 166 R CB -0.089 30.290 30.300 0.131 0.000 0.852 166 R HN 0.355 nan 8.270 nan 0.000 0.475 167 R N -0.128 120.399 120.500 0.045 0.000 2.081 167 R HA -0.148 4.192 4.340 -0.001 0.000 0.235 167 R C 2.121 178.368 176.300 -0.090 0.000 1.131 167 R CA 1.507 57.601 56.100 -0.011 0.000 0.960 167 R CB 0.031 30.324 30.300 -0.011 0.000 0.856 167 R HN 0.070 nan 8.270 nan 0.000 0.436 168 K N -0.836 119.449 120.400 -0.193 0.000 2.287 168 K HA 0.079 4.399 4.320 -0.001 0.000 0.199 168 K C -0.457 175.814 176.600 -0.549 0.000 1.061 168 K CA 0.145 56.156 56.287 -0.460 0.000 0.976 168 K CB 0.462 32.490 32.500 -0.786 0.000 0.898 168 K HN -0.124 nan 8.250 nan 0.000 0.492 169 F N 1.574 121.531 119.950 0.011 0.000 2.421 169 F HA 0.221 4.747 4.527 -0.001 0.000 0.337 169 F C 1.270 177.075 175.800 0.008 0.000 1.105 169 F CA -0.924 57.081 58.000 0.010 0.000 1.049 169 F CB 1.690 40.701 39.000 0.019 0.000 1.139 169 F HN -0.009 nan 8.300 nan 0.000 0.479 170 E N 2.343 122.638 120.200 0.158 0.000 2.005 170 E HA -0.013 4.336 4.350 -0.001 0.000 0.191 170 E C 0.164 176.807 176.600 0.072 0.000 0.987 170 E CA 1.376 57.820 56.400 0.073 0.000 0.814 170 E CB 0.195 29.904 29.700 0.016 0.000 0.772 170 E HN 0.504 nan 8.360 nan 0.000 0.453 171 R N 0.270 120.790 120.500 0.033 0.000 2.294 171 R HA 0.500 4.839 4.340 -0.001 0.000 0.319 171 R C -0.576 175.832 176.300 0.180 0.000 0.984 171 R CA -0.338 55.776 56.100 0.023 0.000 0.861 171 R CB 1.300 31.378 30.300 -0.369 0.000 1.104 171 R HN 0.222 nan 8.270 nan 0.000 0.451 172 I N 3.825 124.554 120.570 0.266 0.000 2.474 172 I HA 0.273 4.442 4.170 -0.001 0.000 0.294 172 I C -0.945 175.291 176.117 0.198 0.000 1.005 172 I CA -1.163 60.248 61.300 0.184 0.000 1.113 172 I CB 1.954 39.990 38.000 0.061 0.000 1.289 172 I HN 0.282 nan 8.210 nan 0.000 0.436 173 L N 7.473 128.779 121.223 0.138 0.000 2.296 173 L HA 0.417 4.756 4.340 -0.001 0.000 0.286 173 L C -1.398 175.507 176.870 0.057 0.000 1.023 173 L CA -0.310 54.543 54.840 0.022 0.000 0.812 173 L CB 1.100 43.177 42.059 0.030 0.000 1.223 173 L HN 0.478 nan 8.230 nan 0.000 0.421 174 Y N 5.297 125.531 120.300 -0.110 0.000 2.356 174 Y HA 0.659 5.208 4.550 -0.001 0.000 0.334 174 Y C -1.162 174.727 175.900 -0.018 0.000 0.958 174 Y CA -0.818 57.236 58.100 -0.076 0.000 1.196 174 Y CB 1.341 39.724 38.460 -0.128 0.000 1.137 174 Y HN 0.387 nan 8.280 nan 0.000 0.485 175 V N 6.183 125.820 119.914 -0.461 0.000 2.347 175 V HA 0.198 4.317 4.120 -0.001 0.000 0.280 175 V C -0.718 175.051 176.094 -0.542 0.000 1.021 175 V CA -0.634 61.453 62.300 -0.354 0.000 0.847 175 V CB 1.274 33.038 31.823 -0.098 0.000 0.990 175 V HN 0.687 nan 8.190 nan 0.000 0.444 176 D N 4.577 124.719 120.400 -0.429 0.000 2.427 176 D HA 0.375 5.014 4.640 -0.001 0.000 0.226 176 D C 0.372 176.722 176.300 0.083 0.000 1.076 176 D CA -0.195 53.677 54.000 -0.214 0.000 0.849 176 D CB 1.525 42.289 40.800 -0.059 0.000 1.052 176 D HN 0.439 nan 8.370 nan 0.000 0.515 177 L N 2.704 124.008 121.223 0.135 0.000 2.700 177 L HA 0.223 4.562 4.340 -0.001 0.000 0.234 177 L C 0.777 177.829 176.870 0.304 0.000 1.156 177 L CA -0.336 54.667 54.840 0.271 0.000 0.946 177 L CB 0.040 42.262 42.059 0.272 0.000 1.216 177 L HN 0.317 nan 8.230 nan 0.000 0.493 178 D N -0.164 120.411 120.400 0.291 0.000 2.363 178 D HA -0.029 4.610 4.640 -0.001 0.000 0.240 178 D C 1.116 177.602 176.300 0.310 0.000 1.236 178 D CA -0.194 53.989 54.000 0.305 0.000 0.927 178 D CB 1.141 42.145 40.800 0.340 0.000 1.150 178 D HN -0.090 nan 8.370 nan 0.000 0.458 179 L N 1.671 123.003 121.223 0.182 0.000 2.046 179 L HA -0.001 4.338 4.340 -0.001 0.000 0.208 179 L C 0.245 177.158 176.870 0.072 0.000 1.077 179 L CA 1.769 56.551 54.840 -0.096 0.000 0.747 179 L CB -0.764 41.109 42.059 -0.310 0.000 0.896 179 L HN 0.490 nan 8.230 nan 0.000 0.432 180 H N -1.047 118.299 119.070 0.460 0.000 2.547 180 H HA 0.190 4.745 4.556 -0.001 0.000 0.362 180 H C -0.039 175.492 175.328 0.338 0.000 1.181 180 H CA -0.140 56.184 56.048 0.460 0.000 1.376 180 H CB 0.179 30.246 29.762 0.508 0.000 1.488 180 H HN 0.181 nan 8.280 nan 0.000 0.583 181 H N 1.100 120.211 119.070 0.068 0.000 2.764 181 H HA 0.066 4.621 4.556 -0.002 0.000 0.341 181 H C 0.329 175.512 175.328 -0.241 0.000 1.072 181 H CA -0.225 55.571 56.048 -0.420 0.000 1.444 181 H CB 0.598 29.846 29.762 -0.857 0.000 1.458 181 H HN 0.920 nan 8.280 nan 0.000 0.572 182 G N 5.127 113.516 108.800 -0.686 0.000 3.213 182 G HA2 -0.072 3.887 3.960 -0.001 0.000 0.263 182 G HA3 -0.072 3.887 3.960 -0.001 0.000 0.263 182 G C 0.934 175.463 174.900 -0.618 0.000 0.829 182 G CA -0.113 44.655 45.100 -0.553 0.000 1.983 182 G HN 0.814 nan 8.290 nan 0.000 0.616 183 D N 1.728 121.815 120.400 -0.522 0.000 2.088 183 D HA -0.171 4.468 4.640 -0.001 0.000 0.191 183 D C 2.355 178.636 176.300 -0.033 0.000 0.992 183 D CA 1.412 55.335 54.000 -0.129 0.000 0.831 183 D CB -1.005 39.839 40.800 0.074 0.000 0.973 183 D HN 0.272 nan 8.370 nan 0.000 0.447 184 G N 0.813 109.621 108.800 0.013 0.000 2.574 184 G HA2 -0.297 3.662 3.960 -0.001 0.000 0.220 184 G HA3 -0.297 3.662 3.960 -0.001 0.000 0.220 184 G C 1.967 176.883 174.900 0.026 0.000 1.173 184 G CA 2.328 47.474 45.100 0.077 0.000 0.772 184 G HN 0.338 nan 8.290 nan 0.000 0.585 185 V N 0.994 120.880 119.914 -0.047 0.000 2.343 185 V HA -0.164 3.956 4.120 -0.001 0.000 0.247 185 V C 2.554 178.683 176.094 0.059 0.000 1.051 185 V CA 2.309 64.544 62.300 -0.108 0.000 1.036 185 V CB -0.527 31.044 31.823 -0.421 0.000 0.654 185 V HN 0.673 nan 8.190 nan 0.000 0.451 186 E N 0.501 120.725 120.200 0.040 0.000 2.051 186 E HA -0.279 4.070 4.350 -0.001 0.000 0.192 186 E C 1.822 178.502 176.600 0.134 0.000 0.991 186 E CA 1.817 58.280 56.400 0.106 0.000 0.799 186 E CB -0.149 29.583 29.700 0.054 0.000 0.748 186 E HN 0.622 nan 8.360 nan 0.000 0.449 187 D N 0.751 121.210 120.400 0.097 0.000 2.092 187 D HA -0.182 4.457 4.640 -0.001 0.000 0.193 187 D C 1.987 178.343 176.300 0.093 0.000 0.994 187 D CA 1.588 55.648 54.000 0.101 0.000 0.828 187 D CB -0.733 40.127 40.800 0.100 0.000 0.963 187 D HN 0.353 nan 8.370 nan 0.000 0.450 188 A N 0.409 123.249 122.820 0.032 0.000 1.940 188 A HA -0.218 4.101 4.320 -0.001 0.000 0.221 188 A C 1.448 178.778 177.584 -0.424 0.000 1.190 188 A CA 1.483 53.397 52.037 -0.205 0.000 0.647 188 A CB -0.870 17.801 19.000 -0.547 0.000 0.821 188 A HN 0.287 nan 8.150 nan 0.000 0.457 189 F N -0.384 119.600 119.950 0.057 0.000 2.772 189 F HA 0.182 4.708 4.527 -0.001 0.000 0.302 189 F C 1.937 177.788 175.800 0.085 0.000 1.136 189 F CA 0.266 58.311 58.000 0.074 0.000 1.322 189 F CB -0.019 39.005 39.000 0.040 0.000 0.967 189 F HN 0.226 nan 8.300 nan 0.000 0.513 190 S N -0.793 115.022 115.700 0.191 0.000 2.423 190 S HA -0.140 4.329 4.470 -0.001 0.000 0.231 190 S C 1.442 175.999 174.600 -0.072 0.000 1.014 190 S CA 1.008 59.231 58.200 0.039 0.000 0.965 190 S CB -0.663 62.490 63.200 -0.078 0.000 0.785 190 S HN 0.341 nan 8.310 nan 0.000 0.495 191 F N 1.730 121.721 119.950 0.069 0.000 2.727 191 F HA 0.383 4.910 4.527 0.000 0.000 0.302 191 F C 1.374 177.194 175.800 0.032 0.000 1.097 191 F CA 0.012 58.037 58.000 0.042 0.000 1.330 191 F CB 0.342 39.352 39.000 0.018 0.000 1.084 191 F HN 0.195 nan 8.300 nan 0.000 0.578 192 T N -1.448 113.225 114.554 0.199 0.000 2.949 192 T HA 0.345 4.694 4.350 -0.001 0.000 0.287 192 T C 0.953 175.626 174.700 -0.046 0.000 1.034 192 T CA -0.118 62.044 62.100 0.103 0.000 1.018 192 T CB 1.418 70.387 68.868 0.168 0.000 1.135 192 T HN 0.030 nan 8.240 nan 0.000 0.532 193 S N 0.968 116.536 115.700 -0.220 0.000 2.559 193 S HA 0.242 4.711 4.470 -0.001 0.000 0.226 193 S C 1.247 175.777 174.600 -0.116 0.000 1.000 193 S CA -0.559 57.251 58.200 -0.649 0.000 0.948 193 S CB 0.102 62.696 63.200 -1.011 0.000 0.870 193 S HN 0.582 nan 8.310 nan 0.000 0.497 194 K N 1.354 121.774 120.400 0.034 0.000 2.296 194 K HA 0.259 4.578 4.320 -0.001 0.000 0.200 194 K C 0.178 176.923 176.600 0.241 0.000 1.048 194 K CA 0.432 56.787 56.287 0.114 0.000 0.966 194 K CB -0.077 32.486 32.500 0.105 0.000 0.754 194 K HN 0.357 nan 8.250 nan 0.000 0.466 195 V N 1.977 122.036 119.914 0.242 0.000 2.531 195 V HA 0.356 4.475 4.120 -0.001 0.000 0.301 195 V C -0.686 175.493 176.094 0.141 0.000 1.034 195 V CA -0.748 61.631 62.300 0.132 0.000 0.865 195 V CB 1.949 33.610 31.823 -0.270 0.000 0.995 195 V HN 0.102 nan 8.190 nan 0.000 0.424 196 M N 4.821 124.397 119.600 -0.040 0.000 2.294 196 M HA 0.646 5.126 4.480 -0.001 0.000 0.335 196 M C -0.194 176.024 176.300 -0.136 0.000 1.079 196 M CA -0.187 54.981 55.300 -0.219 0.000 0.982 196 M CB 1.909 33.931 32.600 -0.963 0.000 1.651 196 M HN 0.807 nan 8.290 nan 0.000 0.437 197 T N 2.568 117.118 114.554 -0.007 0.000 2.770 197 T HA 0.668 5.017 4.350 -0.001 0.000 0.283 197 T C -0.777 173.954 174.700 0.052 0.000 0.988 197 T CA -0.768 61.393 62.100 0.102 0.000 0.957 197 T CB 0.812 69.804 68.868 0.207 0.000 0.930 197 T HN 0.432 nan 8.240 nan 0.000 0.443 198 V N 2.985 122.905 119.914 0.010 0.000 2.417 198 V HA 0.747 4.867 4.120 -0.001 0.000 0.291 198 V C 0.194 176.304 176.094 0.027 0.000 1.024 198 V CA -0.798 61.508 62.300 0.010 0.000 0.861 198 V CB 1.328 33.142 31.823 -0.014 0.000 0.985 198 V HN 1.032 nan 8.190 nan 0.000 0.436 199 S N 5.843 121.618 115.700 0.124 0.000 2.707 199 S HA 0.681 5.150 4.470 -0.001 0.000 0.303 199 S C -0.965 173.834 174.600 0.333 0.000 1.132 199 S CA -0.603 57.744 58.200 0.245 0.000 1.046 199 S CB 0.658 64.031 63.200 0.289 0.000 1.004 199 S HN 0.603 nan 8.310 nan 0.000 0.483 200 L N 7.306 128.685 121.223 0.260 0.000 2.295 200 L HA 0.689 5.028 4.340 -0.001 0.000 0.285 200 L C -0.000 177.079 176.870 0.349 0.000 1.035 200 L CA -0.598 54.318 54.840 0.128 0.000 0.806 200 L CB 0.984 43.084 42.059 0.068 0.000 1.214 200 L HN 0.828 nan 8.230 nan 0.000 0.426 201 H N 1.432 120.732 119.070 0.383 0.000 2.969 201 H HA 0.188 4.743 4.556 -0.001 0.000 0.304 201 H C -1.624 174.002 175.328 0.497 0.000 1.400 201 H CA -1.103 55.197 56.048 0.420 0.000 1.182 201 H CB 1.770 31.750 29.762 0.364 0.000 1.865 201 H HN 0.449 nan 8.280 nan 0.000 0.512 202 K N 1.360 122.018 120.400 0.430 0.000 2.339 202 K HA 0.264 4.583 4.320 -0.001 0.000 0.286 202 K C -1.455 175.459 176.600 0.522 0.000 1.050 202 K CA -0.344 56.128 56.287 0.308 0.000 0.956 202 K CB 0.381 32.648 32.500 -0.388 0.000 0.990 202 K HN 0.340 nan 8.250 nan 0.000 0.475 203 F N 3.971 124.069 119.950 0.247 0.000 2.460 203 F HA 0.438 4.965 4.527 -0.001 0.000 0.341 203 F C -0.924 174.968 175.800 0.153 0.000 1.130 203 F CA -0.470 57.690 58.000 0.267 0.000 0.962 203 F CB 1.350 40.476 39.000 0.210 0.000 1.171 203 F HN 0.566 nan 8.300 nan 0.000 0.436 204 S N 5.894 121.504 115.700 -0.149 0.000 2.588 204 S HA 0.659 5.129 4.470 -0.001 0.000 0.269 204 S C -3.150 171.357 174.600 -0.154 0.000 1.157 204 S CA -1.304 56.737 58.200 -0.264 0.000 0.824 204 S CB 1.782 64.927 63.200 -0.092 0.000 1.126 204 S HN 0.316 nan 8.310 nan 0.000 0.464 205 P HA 0.327 nan 4.420 nan 0.000 0.265 205 P C 0.762 178.094 177.300 0.054 0.000 1.222 205 P CA 1.431 64.501 63.100 -0.050 0.000 0.767 205 P CB 0.295 31.960 31.700 -0.057 0.000 0.801 206 G N 3.399 112.254 108.800 0.091 0.000 2.284 206 G HA2 -0.291 3.668 3.960 -0.001 0.000 0.230 206 G HA3 -0.291 3.668 3.960 -0.001 0.000 0.230 206 G C 0.138 175.163 174.900 0.208 0.000 1.021 206 G CA -0.532 44.644 45.100 0.127 0.000 0.619 206 G HN 0.525 nan 8.290 nan 0.000 0.510 207 F N 2.498 122.510 119.950 0.103 0.000 2.506 207 F HA 0.555 5.081 4.527 -0.001 0.000 0.371 207 F C 0.765 176.713 175.800 0.248 0.000 1.078 207 F CA -1.045 57.062 58.000 0.179 0.000 1.195 207 F CB 0.135 39.229 39.000 0.157 0.000 1.099 207 F HN 0.208 nan 8.300 nan 0.000 0.548 208 F N 9.821 129.523 119.950 -0.412 0.000 2.518 208 F HA 0.247 4.774 4.527 -0.002 0.000 0.359 208 F C -1.480 174.165 175.800 -0.258 0.000 1.118 208 F CA -2.081 55.733 58.000 -0.310 0.000 1.287 208 F CB 0.611 39.400 39.000 -0.351 0.000 1.132 208 F HN 0.383 nan 8.300 nan 0.000 0.587 209 P HA 0.125 nan 4.420 nan 0.000 0.249 209 P C 0.780 177.890 177.300 -0.316 0.000 1.229 209 P CA 1.157 63.569 63.100 -1.146 0.000 0.788 209 P CB 0.169 31.167 31.700 -1.170 0.000 1.072 210 G N 0.523 109.278 108.800 -0.074 0.000 2.155 210 G HA2 -0.242 3.717 3.960 -0.001 0.000 0.257 210 G HA3 -0.242 3.717 3.960 -0.001 0.000 0.257 210 G C 0.361 175.353 174.900 0.154 0.000 0.983 210 G CA 0.712 45.928 45.100 0.193 0.000 0.676 210 G HN 0.651 nan 8.290 nan 0.000 0.528 211 T N -2.985 111.468 114.554 -0.168 0.000 2.910 211 T HA 0.709 5.059 4.350 -0.001 0.000 0.279 211 T C 1.210 175.348 174.700 -0.937 0.000 0.989 211 T CA 0.302 62.162 62.100 -0.401 0.000 0.968 211 T CB 1.770 70.446 68.868 -0.321 0.000 1.135 211 T HN 2.131 nan 8.240 nan 0.000 0.562 212 G N 1.397 109.628 108.800 -0.949 0.000 2.415 212 G HA2 -0.151 3.809 3.960 -0.001 0.000 0.283 212 G HA3 -0.151 3.809 3.960 -0.001 0.000 0.283 212 G C -0.135 174.230 174.900 -0.890 0.000 1.014 212 G CA 0.112 44.625 45.100 -0.978 0.000 1.323 212 G HN 1.031 nan 8.290 nan 0.000 0.502 213 D N -0.890 118.987 120.400 -0.872 0.000 2.223 213 D HA 0.131 4.770 4.640 -0.001 0.000 0.250 213 D C 1.708 177.831 176.300 -0.294 0.000 1.287 213 D CA 0.300 53.916 54.000 -0.638 0.000 0.977 213 D CB 0.943 41.596 40.800 -0.245 0.000 1.177 213 D HN 0.402 nan 8.370 nan 0.000 0.536 214 V N 0.375 120.158 119.914 -0.219 0.000 3.235 214 V HA -0.104 4.015 4.120 -0.001 0.000 0.259 214 V C 1.995 177.890 176.094 -0.332 0.000 1.133 214 V CA 1.910 64.054 62.300 -0.259 0.000 1.128 214 V CB -0.249 31.365 31.823 -0.348 0.000 0.757 214 V HN 0.579 nan 8.190 nan 0.000 0.469 215 S N -0.721 114.811 115.700 -0.279 0.000 2.561 215 S HA -0.029 4.441 4.470 -0.001 0.000 0.225 215 S C 0.845 175.423 174.600 -0.038 0.000 0.977 215 S CA 0.291 58.415 58.200 -0.127 0.000 0.926 215 S CB -0.372 62.789 63.200 -0.064 0.000 0.769 215 S HN 0.659 nan 8.310 nan 0.000 0.533 216 D N 2.001 122.347 120.400 -0.089 0.000 2.339 216 D HA 0.237 4.876 4.640 -0.001 0.000 0.256 216 D C 0.951 177.236 176.300 -0.025 0.000 1.214 216 D CA -0.078 53.876 54.000 -0.076 0.000 0.877 216 D CB 1.526 42.251 40.800 -0.124 0.000 1.111 216 D HN 0.174 nan 8.370 nan 0.000 0.478 217 V N 1.292 121.177 119.914 -0.048 0.000 3.497 217 V HA 0.592 4.711 4.120 -0.001 0.000 0.272 217 V C 0.919 176.963 176.094 -0.083 0.000 1.474 217 V CA 0.434 62.705 62.300 -0.047 0.000 1.025 217 V CB -0.228 31.530 31.823 -0.108 0.000 0.820 217 V HN 0.801 nan 8.190 nan 0.000 0.437 218 G N 0.442 109.162 108.800 -0.133 0.000 2.423 218 G HA2 0.160 4.120 3.960 -0.001 0.000 0.684 218 G HA3 0.160 4.120 3.960 -0.001 0.000 0.684 218 G C -1.447 173.275 174.900 -0.296 0.000 1.309 218 G CA -0.434 44.563 45.100 -0.171 0.000 0.950 218 G HN 0.469 nan 8.290 nan 0.000 0.587 219 L N 0.483 121.416 121.223 -0.483 0.000 2.333 219 L HA 0.772 5.111 4.340 -0.001 0.000 0.263 219 L C 1.487 178.178 176.870 -0.298 0.000 1.014 219 L CA -0.143 54.370 54.840 -0.544 0.000 0.820 219 L CB 1.347 42.776 42.059 -1.050 0.000 1.352 219 L HN 2.347 nan 8.230 nan 0.000 0.421 220 G N 1.761 110.544 108.800 -0.028 0.000 2.611 220 G HA2 -0.339 3.620 3.960 -0.001 0.000 0.301 220 G HA3 -0.339 3.620 3.960 -0.001 0.000 0.301 220 G C 0.561 175.518 174.900 0.095 0.000 1.233 220 G CA 0.582 45.766 45.100 0.140 0.000 0.993 220 G HN 0.860 nan 8.290 nan 0.000 0.553 221 K N 2.077 122.551 120.400 0.125 0.000 2.522 221 K HA 0.238 4.557 4.320 -0.001 0.000 0.194 221 K C 1.556 178.165 176.600 0.015 0.000 1.026 221 K CA 1.299 57.631 56.287 0.076 0.000 1.119 221 K CB 0.222 32.751 32.500 0.048 0.000 0.856 221 K HN 1.033 nan 8.250 nan 0.000 0.513 222 G N 1.103 109.935 108.800 0.053 0.000 3.324 222 G HA2 0.025 3.984 3.960 -0.001 0.000 0.251 222 G HA3 0.025 3.984 3.960 -0.001 0.000 0.251 222 G C 0.120 175.116 174.900 0.160 0.000 1.072 222 G CA -0.548 44.590 45.100 0.065 0.000 0.787 222 G HN 0.238 nan 8.290 nan 0.000 0.537 223 R N -0.078 120.484 120.500 0.104 0.000 2.537 223 R HA 0.273 4.612 4.340 -0.001 0.000 0.280 223 R C 0.048 176.400 176.300 0.088 0.000 1.058 223 R CA -0.134 55.908 56.100 -0.096 0.000 1.057 223 R CB -0.080 30.065 30.300 -0.259 0.000 0.973 223 R HN 0.306 nan 8.270 nan 0.000 0.438 224 Y N 1.280 121.609 120.300 0.049 0.000 4.841 224 Y HA -0.294 4.255 4.550 -0.001 0.000 0.242 224 Y C -0.540 175.222 175.900 -0.230 0.000 1.002 224 Y CA 0.833 58.875 58.100 -0.097 0.000 2.011 224 Y CB -2.381 35.976 38.460 -0.172 0.000 1.554 224 Y HN 0.694 nan 8.280 nan 0.000 0.618 225 Y N -1.106 119.261 120.300 0.111 0.000 2.681 225 Y HA 0.554 5.104 4.550 -0.001 0.000 0.267 225 Y C 0.409 176.330 175.900 0.035 0.000 1.166 225 Y CA -0.047 58.108 58.100 0.091 0.000 1.209 225 Y CB 1.031 39.570 38.460 0.132 0.000 1.161 225 Y HN -0.037 nan 8.280 nan 0.000 0.534 226 S N 0.687 116.449 115.700 0.104 0.000 2.776 226 S HA 0.403 4.872 4.470 -0.001 0.000 0.284 226 S C -1.196 173.442 174.600 0.063 0.000 1.160 226 S CA -0.640 57.610 58.200 0.083 0.000 1.051 226 S CB 1.637 64.883 63.200 0.077 0.000 1.037 226 S HN -0.017 nan 8.310 nan 0.000 0.485 227 V N 4.564 124.511 119.914 0.055 0.000 2.417 227 V HA 0.635 4.754 4.120 -0.001 0.000 0.291 227 V C -1.243 174.907 176.094 0.093 0.000 1.024 227 V CA -0.459 61.876 62.300 0.058 0.000 0.861 227 V CB 1.364 33.201 31.823 0.023 0.000 0.985 227 V HN 0.841 nan 8.190 nan 0.000 0.436 228 N N 4.988 123.744 118.700 0.092 0.000 2.399 228 N HA 0.432 5.172 4.740 -0.001 0.000 0.284 228 N C -1.225 174.295 175.510 0.017 0.000 1.025 228 N CA -0.331 52.813 53.050 0.157 0.000 0.885 228 N CB 2.245 40.852 38.487 0.201 0.000 1.339 228 N HN 0.501 nan 8.380 nan 0.000 0.487 229 V N 3.797 123.672 119.914 -0.066 0.000 2.277 229 V HA 0.277 4.397 4.120 -0.001 0.000 0.269 229 V C -2.017 173.898 176.094 -0.299 0.000 1.036 229 V CA -1.561 60.646 62.300 -0.156 0.000 0.821 229 V CB 1.027 32.762 31.823 -0.146 0.000 1.052 229 V HN 0.478 nan 8.190 nan 0.000 0.462 230 P HA 0.282 nan 4.420 nan 0.000 0.276 230 P C -0.615 176.679 177.300 -0.010 0.000 1.264 230 P CA 0.086 63.140 63.100 -0.077 0.000 0.769 230 P CB 1.155 32.964 31.700 0.181 0.000 0.840 231 I N 2.740 123.332 120.570 0.037 0.000 2.924 231 I HA 0.443 4.612 4.170 -0.001 0.000 0.316 231 I C 0.806 176.984 176.117 0.102 0.000 1.014 231 I CA -0.985 60.319 61.300 0.007 0.000 1.106 231 I CB 1.038 38.959 38.000 -0.132 0.000 1.311 231 I HN 0.308 nan 8.210 nan 0.000 0.502 232 Q N 0.886 120.682 119.800 -0.007 0.000 2.359 232 Q HA 0.356 4.695 4.340 -0.001 0.000 0.275 232 Q C -1.211 174.811 176.000 0.036 0.000 1.082 232 Q CA -0.873 54.950 55.803 0.033 0.000 0.849 232 Q CB 1.441 30.170 28.738 -0.015 0.000 1.377 232 Q HN 0.477 nan 8.270 nan 0.000 0.452 233 D N -0.337 120.106 120.400 0.072 0.000 2.443 233 D HA 0.293 4.932 4.640 -0.001 0.000 0.234 233 D C 1.113 177.427 176.300 0.024 0.000 1.172 233 D CA 1.941 56.000 54.000 0.098 0.000 0.878 233 D CB 0.257 41.077 40.800 0.034 0.000 1.204 233 D HN 0.744 nan 8.370 nan 0.000 0.453 234 G N 0.470 109.297 108.800 0.046 0.000 2.234 234 G HA2 -0.319 3.640 3.960 -0.001 0.000 0.260 234 G HA3 -0.319 3.640 3.960 -0.001 0.000 0.260 234 G C 0.508 175.375 174.900 -0.056 0.000 0.987 234 G CA 0.060 45.157 45.100 -0.005 0.000 0.625 234 G HN 0.590 nan 8.290 nan 0.000 0.532 235 I N 1.924 122.403 120.570 -0.151 0.000 2.845 235 I HA 0.344 4.513 4.170 -0.001 0.000 0.296 235 I C 0.586 176.633 176.117 -0.116 0.000 1.216 235 I CA 0.639 61.820 61.300 -0.198 0.000 1.438 235 I CB 0.456 38.199 38.000 -0.429 0.000 1.342 235 I HN 0.459 nan 8.210 nan 0.000 0.577 236 Q N 4.198 123.963 119.800 -0.058 0.000 2.418 236 Q HA 0.293 4.632 4.340 -0.001 0.000 0.276 236 Q C 0.460 176.463 176.000 0.005 0.000 1.081 236 Q CA -0.653 55.129 55.803 -0.035 0.000 0.864 236 Q CB 1.005 29.724 28.738 -0.032 0.000 1.384 236 Q HN 0.633 nan 8.270 nan 0.000 0.467 237 D N 0.491 120.883 120.400 -0.013 0.000 2.172 237 D HA -0.240 4.399 4.640 -0.001 0.000 0.196 237 D C 1.269 177.616 176.300 0.078 0.000 0.999 237 D CA 1.265 55.277 54.000 0.021 0.000 0.856 237 D CB 0.238 41.023 40.800 -0.025 0.000 0.934 237 D HN 0.369 nan 8.370 nan 0.000 0.453 238 E N 0.955 121.178 120.200 0.038 0.000 2.002 238 E HA -0.192 4.157 4.350 -0.001 0.000 0.205 238 E C 1.949 178.595 176.600 0.077 0.000 1.020 238 E CA 1.184 57.610 56.400 0.042 0.000 0.856 238 E CB -0.163 29.542 29.700 0.008 0.000 0.788 238 E HN 0.267 nan 8.360 nan 0.000 0.477 239 K N -0.485 119.940 120.400 0.041 0.000 2.063 239 K HA -0.194 4.126 4.320 -0.001 0.000 0.208 239 K C 2.339 178.958 176.600 0.031 0.000 1.048 239 K CA 1.345 57.641 56.287 0.014 0.000 0.928 239 K CB -0.492 31.989 32.500 -0.032 0.000 0.713 239 K HN 0.190 nan 8.250 nan 0.000 0.442 240 Y N 0.499 120.763 120.300 -0.059 0.000 2.102 240 Y HA -0.394 4.156 4.550 -0.001 0.000 0.280 240 Y C 2.370 178.264 175.900 -0.011 0.000 1.178 240 Y CA 1.959 60.023 58.100 -0.060 0.000 1.146 240 Y CB -0.387 38.044 38.460 -0.047 0.000 0.968 240 Y HN 0.117 nan 8.280 nan 0.000 0.504 241 Y N 0.970 121.357 120.300 0.146 0.000 2.181 241 Y HA -0.292 4.257 4.550 -0.001 0.000 0.288 241 Y C 2.452 178.301 175.900 -0.085 0.000 1.146 241 Y CA 2.106 60.231 58.100 0.042 0.000 1.164 241 Y CB -0.654 37.825 38.460 0.031 0.000 0.982 241 Y HN 0.272 nan 8.280 nan 0.000 0.515 242 Q N 0.019 119.805 119.800 -0.023 0.000 2.014 242 Q HA -0.257 4.082 4.340 -0.001 0.000 0.207 242 Q C 2.341 178.202 176.000 -0.231 0.000 0.993 242 Q CA 2.539 58.269 55.803 -0.121 0.000 0.850 242 Q CB -0.422 28.290 28.738 -0.043 0.000 0.916 242 Q HN 0.546 nan 8.270 nan 0.000 0.417 243 I N 0.049 120.488 120.570 -0.218 0.000 2.127 243 I HA -0.360 3.809 4.170 -0.001 0.000 0.241 243 I C 2.802 178.730 176.117 -0.315 0.000 1.075 243 I CA 0.962 62.111 61.300 -0.252 0.000 1.334 243 I CB -0.450 37.374 38.000 -0.293 0.000 1.040 243 I HN 0.435 nan 8.210 nan 0.000 0.405 244 C N 0.899 119.950 119.300 -0.415 0.000 2.473 244 C HA -0.188 4.271 4.460 -0.001 0.000 0.279 244 C C 2.881 177.614 174.990 -0.428 0.000 1.250 244 C CA 1.279 60.062 59.018 -0.393 0.000 1.713 244 C CB -0.973 26.550 27.740 -0.361 0.000 2.066 244 C HN 0.521 nan 8.230 nan 0.000 0.474 245 E N 0.088 119.852 120.200 -0.727 0.000 2.267 245 E HA -0.176 4.173 4.350 -0.001 0.000 0.197 245 E C 2.198 178.454 176.600 -0.574 0.000 0.998 245 E CA 1.245 57.058 56.400 -0.977 0.000 0.830 245 E CB -0.197 28.600 29.700 -1.506 0.000 0.751 245 E HN 0.725 nan 8.360 nan 0.000 0.491 246 S N -0.359 115.118 115.700 -0.371 0.000 2.335 246 S HA -0.114 4.355 4.470 -0.001 0.000 0.216 246 S C 2.117 176.652 174.600 -0.107 0.000 1.032 246 S CA 1.439 59.522 58.200 -0.195 0.000 1.000 246 S CB -0.391 62.715 63.200 -0.156 0.000 0.928 246 S HN 0.166 nan 8.310 nan 0.000 0.434 247 V N 2.552 122.401 119.914 -0.108 0.000 2.255 247 V HA -0.170 3.949 4.120 -0.001 0.000 0.247 247 V C 2.568 178.686 176.094 0.041 0.000 1.051 247 V CA 2.113 64.390 62.300 -0.038 0.000 1.018 247 V CB -0.925 30.863 31.823 -0.058 0.000 0.641 247 V HN 0.509 nan 8.190 nan 0.000 0.445 248 L N -0.250 121.008 121.223 0.058 0.000 2.261 248 L HA -0.227 4.112 4.340 -0.001 0.000 0.216 248 L C 2.554 179.709 176.870 0.475 0.000 1.114 248 L CA 1.680 56.699 54.840 0.299 0.000 0.777 248 L CB -0.565 41.699 42.059 0.341 0.000 0.910 248 L HN 0.388 nan 8.230 nan 0.000 0.440 249 K N -0.036 120.537 120.400 0.290 0.000 2.007 249 K HA -0.153 4.167 4.320 -0.001 0.000 0.206 249 K C 2.012 178.769 176.600 0.261 0.000 1.047 249 K CA 1.067 57.566 56.287 0.353 0.000 0.937 249 K CB 0.143 32.754 32.500 0.185 0.000 0.718 249 K HN 0.196 nan 8.250 nan 0.000 0.438 250 E N 0.767 121.055 120.200 0.147 0.000 2.023 250 E HA -0.180 4.169 4.350 -0.001 0.000 0.196 250 E C 2.225 178.884 176.600 0.098 0.000 1.003 250 E CA 1.270 57.726 56.400 0.092 0.000 0.809 250 E CB -0.746 28.982 29.700 0.046 0.000 0.755 250 E HN 0.134 nan 8.360 nan 0.000 0.449 251 V N 1.323 121.301 119.914 0.106 0.000 2.278 251 V HA -0.302 3.817 4.120 -0.001 0.000 0.251 251 V C 2.308 178.473 176.094 0.119 0.000 1.062 251 V CA 2.134 64.483 62.300 0.081 0.000 1.038 251 V CB -0.743 31.119 31.823 0.064 0.000 0.646 251 V HN 0.201 nan 8.190 nan 0.000 0.447 252 Y N 0.921 121.201 120.300 -0.034 0.000 2.097 252 Y HA -0.285 4.265 4.550 -0.001 0.000 0.282 252 Y C 2.691 178.516 175.900 -0.124 0.000 1.152 252 Y CA 2.032 59.991 58.100 -0.234 0.000 1.136 252 Y CB -0.648 37.604 38.460 -0.346 0.000 0.975 252 Y HN 0.336 nan 8.280 nan 0.000 0.498 253 Q N -0.474 119.291 119.800 -0.058 0.000 2.014 253 Q HA -0.219 4.120 4.340 -0.001 0.000 0.207 253 Q C 2.344 178.267 176.000 -0.128 0.000 0.993 253 Q CA 1.914 57.637 55.803 -0.134 0.000 0.850 253 Q CB -0.543 28.190 28.738 -0.008 0.000 0.916 253 Q HN 0.553 nan 8.270 nan 0.000 0.417 254 A N -1.011 121.788 122.820 -0.036 0.000 2.206 254 A HA -0.053 4.266 4.320 -0.001 0.000 0.211 254 A C 1.419 179.038 177.584 0.058 0.000 1.158 254 A CA 0.586 52.619 52.037 -0.006 0.000 0.761 254 A CB -0.133 18.869 19.000 0.004 0.000 0.801 254 A HN 0.412 nan 8.150 nan 0.000 0.473 255 F N -0.430 119.439 119.950 -0.135 0.000 2.577 255 F HA 0.241 4.767 4.527 -0.002 0.000 0.276 255 F C 0.607 176.319 175.800 -0.146 0.000 1.032 255 F CA 0.411 58.357 58.000 -0.090 0.000 1.297 255 F CB 0.125 39.091 39.000 -0.056 0.000 1.061 255 F HN 0.379 nan 8.300 nan 0.000 0.680 256 N N 1.715 120.275 118.700 -0.234 0.000 2.614 256 N HA -0.138 4.602 4.740 -0.001 0.000 0.276 256 N C -2.675 172.679 175.510 -0.260 0.000 1.119 256 N CA -0.343 52.470 53.050 -0.395 0.000 0.742 256 N CB -0.283 37.988 38.487 -0.359 0.000 0.900 256 N HN 0.032 nan 8.380 nan 0.000 0.549 257 P HA 0.089 nan 4.420 nan 0.000 0.273 257 P C 0.340 177.643 177.300 0.006 0.000 1.250 257 P CA -0.299 62.857 63.100 0.094 0.000 0.793 257 P CB 0.627 32.463 31.700 0.228 0.000 1.011 258 K N -0.523 119.892 120.400 0.025 0.000 2.399 258 K HA 0.456 4.775 4.320 -0.001 0.000 0.196 258 K C 0.484 176.965 176.600 -0.199 0.000 1.117 258 K CA 0.414 56.712 56.287 0.019 0.000 0.965 258 K CB 0.587 33.195 32.500 0.181 0.000 0.983 258 K HN 0.496 nan 8.250 nan 0.000 0.531 259 A N 0.475 123.158 122.820 -0.228 0.000 2.602 259 A HA 0.695 5.014 4.320 -0.001 0.000 0.290 259 A C -1.420 176.095 177.584 -0.114 0.000 1.114 259 A CA -0.569 51.229 52.037 -0.397 0.000 0.683 259 A CB 1.806 20.315 19.000 -0.818 0.000 1.281 259 A HN -0.142 nan 8.150 nan 0.000 0.416 260 V N 0.308 120.169 119.914 -0.088 0.000 2.733 260 V HA 0.513 4.632 4.120 -0.001 0.000 0.306 260 V C -0.963 175.130 176.094 -0.002 0.000 1.084 260 V CA -0.535 61.775 62.300 0.016 0.000 0.905 260 V CB 1.894 33.782 31.823 0.109 0.000 1.010 260 V HN 0.759 nan 8.190 nan 0.000 0.424 261 V N 5.715 125.656 119.914 0.045 0.000 2.334 261 V HA 0.459 4.578 4.120 -0.001 0.000 0.281 261 V C -0.523 175.605 176.094 0.058 0.000 1.016 261 V CA -0.448 61.897 62.300 0.075 0.000 0.832 261 V CB 1.457 33.378 31.823 0.163 0.000 0.999 261 V HN 0.637 nan 8.190 nan 0.000 0.439 262 L N 5.114 126.322 121.223 -0.024 0.000 2.276 262 L HA 0.506 4.845 4.340 -0.001 0.000 0.286 262 L C -0.120 176.710 176.870 -0.066 0.000 1.024 262 L CA 0.286 55.077 54.840 -0.082 0.000 0.826 262 L CB 1.417 43.438 42.059 -0.064 0.000 1.211 262 L HN 0.631 nan 8.230 nan 0.000 0.422 263 Q N 5.220 124.972 119.800 -0.080 0.000 2.274 263 Q HA 0.326 4.665 4.340 -0.001 0.000 0.256 263 Q C -0.909 175.130 176.000 0.065 0.000 0.927 263 Q CA -0.215 55.596 55.803 0.014 0.000 0.939 263 Q CB 1.265 30.059 28.738 0.092 0.000 1.201 263 Q HN 0.835 nan 8.270 nan 0.000 0.426 264 L N 3.567 124.868 121.223 0.130 0.000 3.141 264 L HA 0.337 4.676 4.340 -0.001 0.000 0.263 264 L C 0.888 178.037 176.870 0.466 0.000 1.312 264 L CA -0.645 54.360 54.840 0.275 0.000 1.012 264 L CB 0.755 43.015 42.059 0.335 0.000 1.408 264 L HN 0.669 nan 8.230 nan 0.000 0.559 265 G N 0.325 109.350 108.800 0.375 0.000 2.138 265 G HA2 0.115 4.074 3.960 -0.001 0.000 0.244 265 G HA3 0.115 4.074 3.960 -0.001 0.000 0.244 265 G C 0.923 176.026 174.900 0.338 0.000 1.166 265 G CA 0.382 45.745 45.100 0.438 0.000 0.902 265 G HN 0.509 nan 8.290 nan 0.000 0.460 266 A N 2.350 125.290 122.820 0.200 0.000 2.302 266 A HA 0.146 4.465 4.320 -0.001 0.000 0.219 266 A C 1.681 179.221 177.584 -0.073 0.000 1.243 266 A CA 0.814 52.808 52.037 -0.071 0.000 0.856 266 A CB -0.001 18.687 19.000 -0.520 0.000 0.893 266 A HN 0.698 nan 8.150 nan 0.000 0.491 267 D N -0.362 120.055 120.400 0.028 0.000 2.338 267 D HA -0.103 4.537 4.640 -0.001 0.000 0.239 267 D C 1.190 177.514 176.300 0.039 0.000 1.095 267 D CA 1.253 55.309 54.000 0.093 0.000 0.888 267 D CB -0.745 40.237 40.800 0.303 0.000 0.899 267 D HN 0.407 nan 8.370 nan 0.000 0.525 268 T N -2.767 111.800 114.554 0.022 0.000 3.015 268 T HA 0.175 4.524 4.350 -0.001 0.000 0.250 268 T C 0.848 175.581 174.700 0.056 0.000 1.057 268 T CA -0.466 61.652 62.100 0.030 0.000 1.066 268 T CB -0.114 68.834 68.868 0.132 0.000 0.959 268 T HN -0.094 nan 8.240 nan 0.000 0.488 269 I N 3.073 123.640 120.570 -0.006 0.000 2.692 269 I HA 0.413 4.582 4.170 -0.001 0.000 0.284 269 I C 1.101 177.202 176.117 -0.026 0.000 1.159 269 I CA -0.491 60.786 61.300 -0.039 0.000 1.423 269 I CB 0.234 38.177 38.000 -0.096 0.000 1.380 269 I HN 0.388 nan 8.210 nan 0.000 0.580 270 A N 4.631 127.434 122.820 -0.030 0.000 2.561 270 A HA 0.423 4.742 4.320 -0.001 0.000 0.234 270 A C 1.367 178.927 177.584 -0.041 0.000 1.055 270 A CA 0.500 52.523 52.037 -0.024 0.000 0.756 270 A CB -0.648 18.331 19.000 -0.035 0.000 0.986 270 A HN 1.478 nan 8.150 nan 0.000 0.505 271 G N 1.439 110.222 108.800 -0.029 0.000 2.217 271 G HA2 -0.243 3.716 3.960 -0.001 0.000 0.246 271 G HA3 -0.243 3.716 3.960 -0.001 0.000 0.246 271 G C 0.078 174.960 174.900 -0.029 0.000 0.990 271 G CA 0.610 45.687 45.100 -0.039 0.000 0.627 271 G HN 1.119 nan 8.290 nan 0.000 0.522 272 D N 0.979 121.371 120.400 -0.014 0.000 2.382 272 D HA 0.479 5.119 4.640 -0.001 0.000 0.245 272 D C -0.208 176.114 176.300 0.038 0.000 1.120 272 D CA -1.183 52.828 54.000 0.019 0.000 0.890 272 D CB 1.154 41.983 40.800 0.047 0.000 1.201 272 D HN 0.059 nan 8.370 nan 0.000 0.433 273 P HA -0.227 nan 4.420 nan 0.000 0.217 273 P C 1.325 178.651 177.300 0.042 0.000 1.151 273 P CA 1.200 64.316 63.100 0.026 0.000 0.849 273 P CB 0.073 31.775 31.700 0.003 0.000 0.787 274 M N -2.008 117.639 119.600 0.077 0.000 2.426 274 M HA -0.128 4.352 4.480 -0.001 0.000 0.261 274 M C 0.547 176.892 176.300 0.076 0.000 1.068 274 M CA 0.698 56.069 55.300 0.117 0.000 1.066 274 M CB -2.019 30.683 32.600 0.170 0.000 1.399 274 M HN -0.047 nan 8.290 nan 0.000 0.449 275 C N 1.337 120.664 119.300 0.044 0.000 2.955 275 C HA -0.173 4.286 4.460 -0.001 0.000 0.234 275 C C 1.742 176.739 174.990 0.012 0.000 1.398 275 C CA 0.449 59.483 59.018 0.027 0.000 2.269 275 C CB -2.654 25.101 27.740 0.024 0.000 1.470 275 C HN 0.601 nan 8.230 nan 0.000 0.438 276 S N -1.572 114.128 115.700 0.000 0.000 3.334 276 S HA 0.379 4.848 4.470 -0.001 0.000 0.224 276 S C 0.484 175.225 174.600 0.235 0.000 0.959 276 S CA -0.028 58.166 58.200 -0.009 0.000 0.815 276 S CB 0.037 63.069 63.200 -0.280 0.000 0.861 276 S HN 0.589 nan 8.310 nan 0.000 0.596 277 F N 2.038 121.962 119.950 -0.043 0.000 2.368 277 F HA 0.395 4.921 4.527 -0.001 0.000 0.308 277 F C 0.877 176.657 175.800 -0.034 0.000 1.198 277 F CA -0.589 57.395 58.000 -0.025 0.000 1.130 277 F CB 0.454 39.450 39.000 -0.007 0.000 1.300 277 F HN 0.162 nan 8.300 nan 0.000 0.537 278 N N 1.428 120.213 118.700 0.141 0.000 2.610 278 N HA 0.159 4.898 4.740 -0.001 0.000 0.307 278 N C -1.001 174.507 175.510 -0.003 0.000 1.813 278 N CA -0.124 52.951 53.050 0.043 0.000 0.901 278 N CB 0.160 38.654 38.487 0.012 0.000 1.354 278 N HN 0.333 nan 8.380 nan 0.000 0.491 279 M N 0.205 119.804 119.600 -0.002 0.000 2.368 279 M HA 0.383 4.862 4.480 -0.001 0.000 0.311 279 M C 0.573 176.826 176.300 -0.078 0.000 1.168 279 M CA -0.288 54.968 55.300 -0.073 0.000 1.044 279 M CB 1.106 33.623 32.600 -0.138 0.000 1.506 279 M HN 0.312 nan 8.290 nan 0.000 0.475 280 T N -2.079 112.414 114.554 -0.101 0.000 2.893 280 T HA 0.503 4.853 4.350 -0.001 0.000 0.293 280 T C -2.133 172.493 174.700 -0.122 0.000 1.027 280 T CA -1.672 60.356 62.100 -0.120 0.000 0.988 280 T CB 2.117 70.903 68.868 -0.137 0.000 1.043 280 T HN 0.433 nan 8.240 nan 0.000 0.461 281 P HA -0.155 nan 4.420 nan 0.000 0.220 281 P C 1.561 178.868 177.300 0.013 0.000 1.142 281 P CA 0.651 63.724 63.100 -0.046 0.000 0.801 281 P CB -0.104 31.553 31.700 -0.071 0.000 0.764 282 V N 0.335 120.129 119.914 -0.200 0.000 2.358 282 V HA -0.139 3.980 4.120 -0.001 0.000 0.246 282 V C 2.880 179.009 176.094 0.059 0.000 1.047 282 V CA 2.377 64.632 62.300 -0.074 0.000 1.035 282 V CB -1.778 29.934 31.823 -0.185 0.000 0.658 282 V HN 0.182 nan 8.190 nan 0.000 0.452 283 G N 0.509 109.303 108.800 -0.010 0.000 2.484 283 G HA2 -0.203 3.756 3.960 -0.001 0.000 0.215 283 G HA3 -0.203 3.756 3.960 -0.001 0.000 0.215 283 G C 1.465 176.410 174.900 0.075 0.000 1.219 283 G CA 0.972 46.078 45.100 0.010 0.000 0.791 283 G HN 0.327 nan 8.290 nan 0.000 0.550 284 I N 2.255 122.843 120.570 0.029 0.000 2.185 284 I HA -0.192 3.978 4.170 -0.001 0.000 0.246 284 I C 3.026 179.238 176.117 0.159 0.000 1.088 284 I CA 1.458 62.810 61.300 0.086 0.000 1.347 284 I CB -1.663 36.387 38.000 0.083 0.000 1.041 284 I HN 0.249 nan 8.210 nan 0.000 0.415 285 G N 1.017 109.928 108.800 0.186 0.000 2.476 285 G HA2 -0.279 3.680 3.960 -0.001 0.000 0.218 285 G HA3 -0.279 3.680 3.960 -0.001 0.000 0.218 285 G C 1.784 176.741 174.900 0.094 0.000 1.164 285 G CA 0.725 45.920 45.100 0.159 0.000 0.768 285 G HN 0.377 nan 8.290 nan 0.000 0.560 286 K N -0.403 120.040 120.400 0.072 0.000 2.103 286 K HA -0.105 4.214 4.320 -0.001 0.000 0.207 286 K C 2.615 179.379 176.600 0.273 0.000 1.048 286 K CA 1.235 57.511 56.287 -0.018 0.000 0.930 286 K CB -0.375 31.867 32.500 -0.429 0.000 0.716 286 K HN 0.374 nan 8.250 nan 0.000 0.444 287 C N 0.610 120.127 119.300 0.360 0.000 2.446 287 C HA -0.065 4.394 4.460 -0.001 0.000 0.277 287 C C 2.523 177.606 174.990 0.155 0.000 1.275 287 C CA 0.056 59.268 59.018 0.323 0.000 1.727 287 C CB -0.739 27.172 27.740 0.286 0.000 2.010 287 C HN 0.448 nan 8.230 nan 0.000 0.486 288 L N 1.648 122.935 121.223 0.106 0.000 1.989 288 L HA -0.143 4.196 4.340 -0.001 0.000 0.211 288 L C 2.439 179.281 176.870 -0.048 0.000 1.071 288 L CA 1.933 56.785 54.840 0.019 0.000 0.749 288 L CB -0.785 41.294 42.059 0.033 0.000 0.890 288 L HN 0.253 nan 8.230 nan 0.000 0.431 289 K N -1.646 118.746 120.400 -0.015 0.000 2.032 289 K HA -0.273 4.046 4.320 -0.001 0.000 0.209 289 K C 2.191 178.727 176.600 -0.107 0.000 1.048 289 K CA 2.105 58.359 56.287 -0.055 0.000 0.927 289 K CB -0.601 31.886 32.500 -0.023 0.000 0.712 289 K HN 0.377 nan 8.250 nan 0.000 0.441 290 Y N 1.577 121.787 120.300 -0.150 0.000 2.165 290 Y HA -0.234 4.316 4.550 -0.002 0.000 0.286 290 Y C 1.815 177.268 175.900 -0.745 0.000 1.155 290 Y CA 1.433 59.357 58.100 -0.294 0.000 1.164 290 Y CB -0.088 38.279 38.460 -0.155 0.000 0.978 290 Y HN 0.010 nan 8.280 nan 0.000 0.513 291 I N -0.808 119.330 120.570 -0.719 0.000 2.233 291 I HA -0.311 3.859 4.170 -0.001 0.000 0.243 291 I C 2.292 177.941 176.117 -0.780 0.000 1.093 291 I CA 1.149 61.755 61.300 -1.157 0.000 1.380 291 I CB -0.489 37.186 38.000 -0.542 0.000 1.067 291 I HN 0.205 nan 8.210 nan 0.000 0.413 292 L N 0.624 121.602 121.223 -0.409 0.000 2.081 292 L HA -0.285 4.054 4.340 -0.001 0.000 0.212 292 L C 2.752 179.479 176.870 -0.238 0.000 1.080 292 L CA 1.425 56.122 54.840 -0.238 0.000 0.754 292 L CB -0.733 41.228 42.059 -0.163 0.000 0.893 292 L HN 0.424 nan 8.230 nan 0.000 0.433 293 Q N -0.146 119.442 119.800 -0.353 0.000 2.248 293 Q HA -0.249 4.091 4.340 -0.001 0.000 0.208 293 Q C 1.787 177.685 176.000 -0.170 0.000 0.984 293 Q CA 1.575 57.213 55.803 -0.275 0.000 0.875 293 Q CB -0.207 28.327 28.738 -0.340 0.000 0.910 293 Q HN 0.569 nan 8.270 nan 0.000 0.433 294 W N 0.928 122.042 121.300 -0.310 0.000 2.611 294 W HA -0.001 4.659 4.660 -0.001 0.000 0.251 294 W C 0.715 177.155 176.519 -0.132 0.000 1.265 294 W CA 0.647 57.813 57.345 -0.298 0.000 1.295 294 W CB -0.526 28.672 29.460 -0.437 0.000 1.129 294 W HN 0.390 nan 8.180 nan 0.000 0.630 295 Q N -0.765 119.082 119.800 0.078 0.000 2.407 295 Q HA -0.225 4.115 4.340 -0.001 0.000 0.277 295 Q C 0.028 176.064 176.000 0.059 0.000 1.161 295 Q CA 0.417 56.248 55.803 0.046 0.000 0.924 295 Q CB -1.920 26.839 28.738 0.035 0.000 1.318 295 Q HN 0.236 nan 8.270 nan 0.000 0.513 296 L N -0.636 120.636 121.223 0.081 0.000 2.431 296 L HA 0.633 4.973 4.340 -0.001 0.000 0.260 296 L C 0.789 177.630 176.870 -0.047 0.000 1.098 296 L CA -0.519 54.337 54.840 0.026 0.000 0.800 296 L CB 0.501 42.589 42.059 0.048 0.000 1.210 296 L HN 0.178 nan 8.230 nan 0.000 0.465 297 A N 0.605 123.329 122.820 -0.160 0.000 2.477 297 A HA 0.451 4.770 4.320 -0.001 0.000 0.246 297 A C -0.170 177.312 177.584 -0.169 0.000 1.078 297 A CA 0.170 52.098 52.037 -0.182 0.000 0.770 297 A CB -0.210 18.595 19.000 -0.326 0.000 1.011 297 A HN 0.663 nan 8.150 nan 0.000 0.494 298 T N 2.910 117.401 114.554 -0.106 0.000 2.881 298 T HA 0.483 4.832 4.350 -0.001 0.000 0.290 298 T C -0.685 173.955 174.700 -0.099 0.000 1.000 298 T CA -0.279 61.767 62.100 -0.089 0.000 0.978 298 T CB 1.110 69.937 68.868 -0.068 0.000 0.997 298 T HN 0.572 nan 8.240 nan 0.000 0.443 299 L N 4.174 125.339 121.223 -0.096 0.000 2.276 299 L HA 0.592 4.931 4.340 -0.001 0.000 0.286 299 L C -1.221 175.559 176.870 -0.150 0.000 1.024 299 L CA -0.924 53.847 54.840 -0.114 0.000 0.826 299 L CB 0.456 42.467 42.059 -0.079 0.000 1.211 299 L HN 0.556 nan 8.230 nan 0.000 0.422 300 I N 5.433 125.853 120.570 -0.250 0.000 2.396 300 I HA 0.388 4.557 4.170 -0.001 0.000 0.292 300 I C -0.195 175.645 176.117 -0.461 0.000 0.999 300 I CA 0.138 61.217 61.300 -0.369 0.000 1.310 300 I CB 1.444 39.108 38.000 -0.559 0.000 1.404 300 I HN 0.446 nan 8.210 nan 0.000 0.496 301 L N 4.276 125.278 121.223 -0.368 0.000 2.371 301 L HA 0.663 5.002 4.340 -0.001 0.000 0.262 301 L C 0.796 177.503 176.870 -0.272 0.000 1.006 301 L CA -0.662 53.992 54.840 -0.310 0.000 0.818 301 L CB 1.874 43.862 42.059 -0.118 0.000 1.354 301 L HN 0.716 nan 8.230 nan 0.000 0.415 302 G N -0.257 108.361 108.800 -0.304 0.000 3.142 302 G HA2 0.628 4.587 3.960 -0.001 0.000 0.178 302 G HA3 0.628 4.587 3.960 -0.001 0.000 0.178 302 G C 0.341 175.289 174.900 0.080 0.000 1.941 302 G CA 0.385 45.210 45.100 -0.459 0.000 0.902 302 G HN 1.045 nan 8.290 nan 0.000 0.517 303 G N -1.607 107.365 108.800 0.288 0.000 2.395 303 G HA2 0.432 4.391 3.960 -0.001 0.000 0.201 303 G HA3 0.432 4.391 3.960 -0.001 0.000 0.201 303 G C 0.626 175.840 174.900 0.524 0.000 1.206 303 G CA 0.148 45.526 45.100 0.463 0.000 1.210 303 G HN 1.614 nan 8.290 nan 0.000 0.557 304 G N -0.372 108.614 108.800 0.310 0.000 2.720 304 G HA2 0.646 4.605 3.960 -0.001 0.000 0.237 304 G HA3 0.646 4.605 3.960 -0.001 0.000 0.237 304 G C 0.748 175.542 174.900 -0.177 0.000 1.239 304 G CA 1.389 46.520 45.100 0.052 0.000 0.847 304 G HN 2.390 nan 8.290 nan 0.000 0.593 305 G N -0.631 107.739 108.800 -0.718 0.000 2.163 305 G HA2 0.277 4.237 3.960 -0.001 0.000 0.191 305 G HA3 0.277 4.237 3.960 -0.001 0.000 0.191 305 G C -0.687 173.751 174.900 -0.770 0.000 1.517 305 G CA -0.534 44.212 45.100 -0.590 0.000 1.024 305 G HN 0.714 nan 8.290 nan 0.000 0.664 306 Y N 1.001 121.229 120.300 -0.120 0.000 2.666 306 Y HA 0.342 4.891 4.550 -0.002 0.000 0.260 306 Y C 1.146 176.974 175.900 -0.120 0.000 1.089 306 Y CA -0.611 57.425 58.100 -0.107 0.000 1.246 306 Y CB 1.241 39.652 38.460 -0.081 0.000 1.353 306 Y HN 0.500 nan 8.280 nan 0.000 0.558 307 N N 2.320 120.995 118.700 -0.042 0.000 2.949 307 N HA 0.147 4.886 4.740 -0.001 0.000 0.243 307 N C 0.913 176.314 175.510 -0.183 0.000 1.113 307 N CA 0.173 53.168 53.050 -0.092 0.000 0.980 307 N CB 0.232 38.660 38.487 -0.100 0.000 1.256 307 N HN 0.335 nan 8.380 nan 0.000 0.508 308 L N 1.662 122.778 121.223 -0.177 0.000 1.991 308 L HA -0.321 4.018 4.340 -0.001 0.000 0.221 308 L C 2.343 179.025 176.870 -0.313 0.000 1.079 308 L CA 2.139 56.836 54.840 -0.238 0.000 0.778 308 L CB -1.254 40.692 42.059 -0.187 0.000 0.893 308 L HN 0.461 nan 8.230 nan 0.000 0.437 309 A N 0.482 123.079 122.820 -0.372 0.000 1.870 309 A HA -0.311 4.008 4.320 -0.001 0.000 0.219 309 A C 2.040 179.420 177.584 -0.340 0.000 1.224 309 A CA 2.636 54.325 52.037 -0.581 0.000 0.650 309 A CB -0.931 17.696 19.000 -0.621 0.000 0.836 309 A HN 0.502 nan 8.150 nan 0.000 0.454 310 N N -0.614 117.925 118.700 -0.268 0.000 2.061 310 N HA -0.120 4.619 4.740 -0.001 0.000 0.193 310 N C 1.778 177.104 175.510 -0.307 0.000 1.030 310 N CA 2.044 54.960 53.050 -0.222 0.000 0.856 310 N CB -0.979 37.389 38.487 -0.198 0.000 1.023 310 N HN 0.551 nan 8.380 nan 0.000 0.424 311 T N 0.568 114.873 114.554 -0.415 0.000 2.699 311 T HA -0.165 4.184 4.350 -0.001 0.000 0.268 311 T C 1.860 176.144 174.700 -0.694 0.000 1.036 311 T CA 1.524 63.197 62.100 -0.713 0.000 1.147 311 T CB -0.492 67.898 68.868 -0.798 0.000 0.862 311 T HN 0.389 nan 8.240 nan 0.000 0.446 312 A N 2.088 124.679 122.820 -0.382 0.000 1.858 312 A HA -0.152 4.168 4.320 -0.001 0.000 0.216 312 A C 2.355 179.857 177.584 -0.136 0.000 1.190 312 A CA 1.609 53.532 52.037 -0.190 0.000 0.617 312 A CB -0.564 18.442 19.000 0.010 0.000 0.827 312 A HN 0.500 nan 8.150 nan 0.000 0.443 313 R N -0.844 119.627 120.500 -0.049 0.000 2.096 313 R HA -0.220 4.120 4.340 -0.001 0.000 0.240 313 R C 2.397 178.630 176.300 -0.111 0.000 1.139 313 R CA 1.537 57.606 56.100 -0.051 0.000 0.952 313 R CB -1.434 28.852 30.300 -0.023 0.000 0.854 313 R HN 0.659 nan 8.270 nan 0.000 0.436 314 C N 0.466 119.652 119.300 -0.190 0.000 2.418 314 C HA -0.137 4.322 4.460 -0.001 0.000 0.280 314 C C 2.436 177.392 174.990 -0.056 0.000 1.223 314 C CA 0.628 59.559 59.018 -0.145 0.000 1.736 314 C CB -1.126 26.441 27.740 -0.288 0.000 2.056 314 C HN 0.633 nan 8.230 nan 0.000 0.459 315 W N 0.885 121.928 121.300 -0.428 0.000 2.374 315 W HA -0.006 4.653 4.660 -0.001 0.000 0.288 315 W C 2.604 178.753 176.519 -0.616 0.000 1.218 315 W CA 1.618 58.433 57.345 -0.883 0.000 1.245 315 W CB -1.831 26.710 29.460 -1.532 0.000 1.126 315 W HN 0.398 nan 8.180 nan 0.000 0.545 316 T N -0.341 114.106 114.554 -0.178 0.000 2.737 316 T HA -0.260 4.089 4.350 -0.001 0.000 0.265 316 T C 1.504 176.114 174.700 -0.149 0.000 1.038 316 T CA 1.615 63.608 62.100 -0.177 0.000 1.144 316 T CB -0.875 67.857 68.868 -0.226 0.000 0.866 316 T HN 0.132 nan 8.240 nan 0.000 0.434 317 Y N 2.087 122.254 120.300 -0.222 0.000 2.165 317 Y HA -0.120 4.429 4.550 -0.001 0.000 0.286 317 Y C 1.956 177.803 175.900 -0.087 0.000 1.155 317 Y CA 1.100 59.090 58.100 -0.184 0.000 1.164 317 Y CB -0.667 37.704 38.460 -0.148 0.000 0.978 317 Y HN 0.128 nan 8.280 nan 0.000 0.513 318 L N -0.835 120.313 121.223 -0.125 0.000 2.046 318 L HA -0.244 4.096 4.340 -0.001 0.000 0.208 318 L C 2.345 179.197 176.870 -0.031 0.000 1.077 318 L CA 1.874 56.653 54.840 -0.101 0.000 0.747 318 L CB -1.053 41.118 42.059 0.188 0.000 0.896 318 L HN 0.212 nan 8.230 nan 0.000 0.432 319 T N -0.215 114.386 114.554 0.078 0.000 2.759 319 T HA -0.157 4.192 4.350 -0.001 0.000 0.269 319 T C 1.842 176.500 174.700 -0.070 0.000 1.042 319 T CA 1.364 63.525 62.100 0.102 0.000 1.140 319 T CB -0.592 68.338 68.868 0.103 0.000 0.864 319 T HN 0.586 nan 8.240 nan 0.000 0.455 320 G N 1.264 109.960 108.800 -0.174 0.000 2.459 320 G HA2 -0.203 3.756 3.960 -0.001 0.000 0.217 320 G HA3 -0.203 3.756 3.960 -0.001 0.000 0.217 320 G C 1.710 176.478 174.900 -0.220 0.000 1.183 320 G CA 1.038 46.014 45.100 -0.206 0.000 0.776 320 G HN 0.437 nan 8.290 nan 0.000 0.552 321 V N 1.444 121.151 119.914 -0.345 0.000 2.282 321 V HA -0.225 3.895 4.120 -0.001 0.000 0.249 321 V C 2.780 178.782 176.094 -0.154 0.000 1.057 321 V CA 1.768 63.896 62.300 -0.287 0.000 1.032 321 V CB -0.476 31.139 31.823 -0.347 0.000 0.645 321 V HN 0.414 nan 8.190 nan 0.000 0.447 322 I N -0.556 119.947 120.570 -0.111 0.000 2.530 322 I HA -0.216 3.953 4.170 -0.001 0.000 0.257 322 I C 1.772 177.849 176.117 -0.066 0.000 1.179 322 I CA 1.467 62.723 61.300 -0.073 0.000 1.440 322 I CB -0.135 37.839 38.000 -0.043 0.000 1.087 322 I HN 0.303 nan 8.210 nan 0.000 0.440 323 L N 0.013 121.193 121.223 -0.072 0.000 2.667 323 L HA 0.287 4.626 4.340 -0.001 0.000 0.232 323 L C 1.425 178.262 176.870 -0.055 0.000 1.138 323 L CA 0.135 54.942 54.840 -0.055 0.000 0.921 323 L CB -0.016 42.014 42.059 -0.048 0.000 1.180 323 L HN 0.372 nan 8.230 nan 0.000 0.487 324 G N 0.835 109.592 108.800 -0.073 0.000 2.258 324 G HA2 -0.261 3.698 3.960 -0.001 0.000 0.274 324 G HA3 -0.261 3.698 3.960 -0.001 0.000 0.274 324 G C 0.217 175.085 174.900 -0.053 0.000 1.021 324 G CA 0.352 45.414 45.100 -0.064 0.000 0.798 324 G HN 0.189 nan 8.290 nan 0.000 0.507 325 K N 0.189 120.550 120.400 -0.064 0.000 2.123 325 K HA 0.606 4.925 4.320 -0.001 0.000 0.259 325 K C 0.087 176.660 176.600 -0.045 0.000 0.960 325 K CA -0.335 55.926 56.287 -0.042 0.000 0.872 325 K CB 1.471 33.950 32.500 -0.034 0.000 1.079 325 K HN 0.073 nan 8.250 nan 0.000 0.440 326 T N 3.512 118.063 114.554 -0.005 0.000 2.756 326 T HA 0.360 4.709 4.350 -0.001 0.000 0.290 326 T C 0.074 174.805 174.700 0.051 0.000 0.985 326 T CA -0.766 61.347 62.100 0.022 0.000 0.955 326 T CB 0.471 69.358 68.868 0.031 0.000 0.930 326 T HN 0.090 nan 8.240 nan 0.000 0.451 327 L N 2.923 124.180 121.223 0.057 0.000 2.399 327 L HA 0.551 4.890 4.340 -0.001 0.000 0.265 327 L C 1.089 178.072 176.870 0.189 0.000 1.089 327 L CA -0.628 54.287 54.840 0.125 0.000 0.802 327 L CB 0.608 42.574 42.059 -0.156 0.000 1.180 327 L HN 0.722 nan 8.230 nan 0.000 0.454 328 S N -0.362 115.527 115.700 0.314 0.000 2.616 328 S HA 0.311 4.780 4.470 -0.001 0.000 0.277 328 S C 1.049 175.772 174.600 0.204 0.000 1.234 328 S CA -0.535 57.776 58.200 0.185 0.000 1.028 328 S CB 1.486 64.751 63.200 0.108 0.000 0.988 328 S HN 0.517 nan 8.310 nan 0.000 0.522 329 S N 0.921 116.689 115.700 0.112 0.000 2.368 329 S HA -0.058 4.411 4.470 -0.001 0.000 0.225 329 S C 0.653 175.318 174.600 0.108 0.000 1.030 329 S CA 0.907 59.161 58.200 0.091 0.000 0.999 329 S CB -0.499 62.730 63.200 0.049 0.000 0.844 329 S HN 0.763 nan 8.310 nan 0.000 0.459 330 E N 1.968 122.219 120.200 0.085 0.000 2.752 330 E HA -0.044 4.305 4.350 -0.001 0.000 0.241 330 E C -0.262 176.371 176.600 0.055 0.000 1.016 330 E CA 0.247 56.694 56.400 0.079 0.000 0.952 330 E CB -0.004 29.723 29.700 0.045 0.000 0.921 330 E HN 0.240 nan 8.360 nan 0.000 0.515 331 I N 6.519 127.143 120.570 0.090 0.000 2.505 331 I HA 0.032 4.201 4.170 -0.001 0.000 0.287 331 I C -1.918 174.250 176.117 0.086 0.000 1.104 331 I CA -2.026 59.278 61.300 0.006 0.000 1.387 331 I CB -0.191 37.719 38.000 -0.149 0.000 1.404 331 I HN 0.053 nan 8.210 nan 0.000 0.528 332 P HA -0.017 nan 4.420 nan 0.000 0.264 332 P C -0.282 177.153 177.300 0.226 0.000 1.193 332 P CA -0.045 62.993 63.100 -0.102 0.000 0.763 332 P CB 0.404 31.861 31.700 -0.406 0.000 0.810 333 D N 2.967 123.473 120.400 0.177 0.000 2.488 333 D HA 0.037 4.676 4.640 -0.001 0.000 0.238 333 D C 0.257 176.724 176.300 0.279 0.000 1.138 333 D CA 0.890 54.991 54.000 0.169 0.000 0.873 333 D CB 0.311 40.985 40.800 -0.209 0.000 1.183 333 D HN 0.476 nan 8.370 nan 0.000 0.458 334 H N 0.702 119.865 119.070 0.154 0.000 2.883 334 H HA 0.175 4.730 4.556 -0.001 0.000 0.277 334 H C 0.405 175.804 175.328 0.119 0.000 1.451 334 H CA -0.733 55.378 56.048 0.104 0.000 1.157 334 H CB 0.407 30.234 29.762 0.109 0.000 1.851 334 H HN 0.490 nan 8.280 nan 0.000 0.566 335 E N 0.041 120.232 120.200 -0.016 0.000 2.187 335 E HA -0.154 4.196 4.350 -0.001 0.000 0.199 335 E C -0.017 176.222 176.600 -0.601 0.000 1.004 335 E CA 1.845 58.075 56.400 -0.284 0.000 0.813 335 E CB -0.063 29.477 29.700 -0.266 0.000 0.736 335 E HN 0.392 nan 8.360 nan 0.000 0.468 336 F N -1.252 118.449 119.950 -0.415 0.000 2.683 336 F HA 0.190 4.716 4.527 -0.001 0.000 0.306 336 F C 1.005 176.724 175.800 -0.135 0.000 1.102 336 F CA -0.631 57.260 58.000 -0.181 0.000 1.244 336 F CB -0.102 38.952 39.000 0.090 0.000 1.029 336 F HN -0.022 nan 8.300 nan 0.000 0.545 337 F N 1.405 121.122 119.950 -0.388 0.000 2.063 337 F HA -0.421 4.105 4.527 -0.001 0.000 0.297 337 F C 2.748 178.736 175.800 0.313 0.000 1.099 337 F CA 2.513 60.513 58.000 -0.001 0.000 1.220 337 F CB -0.666 38.292 39.000 -0.070 0.000 0.972 337 F HN 0.115 nan 8.300 nan 0.000 0.487 338 T N -0.178 114.606 114.554 0.384 0.000 2.649 338 T HA -0.341 4.008 4.350 -0.001 0.000 0.268 338 T C 2.067 176.943 174.700 0.294 0.000 1.036 338 T CA 2.089 64.399 62.100 0.350 0.000 1.157 338 T CB -0.838 68.155 68.868 0.208 0.000 0.861 338 T HN 0.460 nan 8.240 nan 0.000 0.445 339 A N -0.291 122.651 122.820 0.205 0.000 2.032 339 A HA -0.038 4.281 4.320 -0.001 0.000 0.221 339 A C 1.468 178.920 177.584 -0.221 0.000 1.165 339 A CA 1.435 53.464 52.037 -0.012 0.000 0.645 339 A CB -0.885 18.060 19.000 -0.091 0.000 0.807 339 A HN 0.761 nan 8.150 nan 0.000 0.453 340 Y N 0.627 120.884 120.300 -0.071 0.000 2.627 340 Y HA 0.373 4.923 4.550 -0.001 0.000 0.339 340 Y C 1.583 177.111 175.900 -0.621 0.000 1.137 340 Y CA -0.798 57.162 58.100 -0.233 0.000 1.361 340 Y CB -0.898 37.451 38.460 -0.185 0.000 1.180 340 Y HN 0.230 nan 8.280 nan 0.000 0.512 341 G N 1.716 110.232 108.800 -0.473 0.000 2.636 341 G HA2 0.210 4.169 3.960 -0.001 0.000 0.246 341 G HA3 0.210 4.169 3.960 -0.001 0.000 0.246 341 G C -1.415 173.176 174.900 -0.516 0.000 1.216 341 G CA -0.822 43.802 45.100 -0.794 0.000 0.854 341 G HN 0.178 nan 8.290 nan 0.000 0.572 342 P HA 0.218 nan 4.420 nan 0.000 0.282 342 P C -0.088 176.976 177.300 -0.394 0.000 1.373 342 P CA 0.149 63.013 63.100 -0.394 0.000 1.001 342 P CB 1.119 32.754 31.700 -0.107 0.000 1.489 343 D N -0.751 119.367 120.400 -0.469 0.000 2.423 343 D HA 0.030 4.669 4.640 -0.001 0.000 0.208 343 D C -0.028 176.247 176.300 -0.042 0.000 1.068 343 D CA 0.005 53.915 54.000 -0.151 0.000 0.860 343 D CB -0.079 40.667 40.800 -0.090 0.000 0.992 343 D HN 0.027 nan 8.370 nan 0.000 0.504 344 Y N 0.253 120.544 120.300 -0.015 0.000 3.037 344 Y HA -0.255 4.294 4.550 -0.001 0.000 0.204 344 Y C 0.158 176.039 175.900 -0.032 0.000 1.275 344 Y CA -0.203 57.847 58.100 -0.084 0.000 1.066 344 Y CB -2.312 36.081 38.460 -0.111 0.000 1.305 344 Y HN -0.115 nan 8.280 nan 0.000 0.499 345 V N -3.270 116.664 119.914 0.032 0.000 3.001 345 V HA 0.608 4.727 4.120 -0.001 0.000 0.314 345 V C 0.597 176.702 176.094 0.017 0.000 1.099 345 V CA -1.155 61.167 62.300 0.037 0.000 0.989 345 V CB 1.925 33.758 31.823 0.017 0.000 1.040 345 V HN 0.079 nan 8.190 nan 0.000 0.434 346 L N 0.718 121.953 121.223 0.021 0.000 2.095 346 L HA 0.276 4.615 4.340 -0.001 0.000 0.204 346 L C 1.282 178.103 176.870 -0.082 0.000 1.080 346 L CA 1.462 56.293 54.840 -0.015 0.000 0.759 346 L CB -0.668 41.386 42.059 -0.008 0.000 0.914 346 L HN 0.926 nan 8.230 nan 0.000 0.439 347 E N 0.159 120.301 120.200 -0.095 0.000 2.436 347 E HA 0.171 4.520 4.350 -0.001 0.000 0.262 347 E C -0.448 176.080 176.600 -0.120 0.000 1.063 347 E CA 0.719 57.035 56.400 -0.140 0.000 0.944 347 E CB 0.370 30.002 29.700 -0.113 0.000 0.950 347 E HN 0.214 nan 8.360 nan 0.000 0.444 348 I N 1.379 121.864 120.570 -0.142 0.000 2.509 348 I HA 0.245 4.414 4.170 -0.001 0.000 0.293 348 I C -0.452 175.602 176.117 -0.105 0.000 1.020 348 I CA -0.721 60.508 61.300 -0.118 0.000 1.088 348 I CB 2.198 40.120 38.000 -0.130 0.000 1.267 348 I HN 0.310 nan 8.210 nan 0.000 0.430 349 T N 6.274 120.778 114.554 -0.084 0.000 2.771 349 T HA 0.354 4.703 4.350 -0.001 0.000 0.281 349 T C -2.369 172.294 174.700 -0.061 0.000 0.982 349 T CA -1.160 60.898 62.100 -0.071 0.000 0.978 349 T CB 1.171 70.004 68.868 -0.059 0.000 0.930 349 T HN 0.385 nan 8.240 nan 0.000 0.447 350 P HA 0.077 nan 4.420 nan 0.000 0.264 350 P C 0.279 177.558 177.300 -0.036 0.000 1.193 350 P CA -0.196 62.878 63.100 -0.044 0.000 0.763 350 P CB 0.444 32.118 31.700 -0.043 0.000 0.810 351 S N 2.504 118.187 115.700 -0.029 0.000 2.612 351 S HA 0.013 4.482 4.470 -0.001 0.000 0.253 351 S C 0.453 175.041 174.600 -0.020 0.000 1.346 351 S CA -0.627 57.559 58.200 -0.024 0.000 0.976 351 S CB 0.060 63.249 63.200 -0.017 0.000 0.949 351 S HN 0.693 nan 8.310 nan 0.000 0.584 352 C N 2.648 121.937 119.300 -0.018 0.000 2.364 352 C HA 0.541 5.000 4.460 -0.001 0.000 0.405 352 C C 0.298 175.281 174.990 -0.013 0.000 1.122 352 C CA -0.758 58.250 59.018 -0.017 0.000 1.601 352 C CB -2.343 25.387 27.740 -0.017 0.000 1.601 352 C HN 0.858 nan 8.230 nan 0.000 0.509 353 R N 3.066 123.559 120.500 -0.012 0.000 2.803 353 R HA 0.826 5.165 4.340 -0.001 0.000 0.276 353 R C -2.823 173.470 176.300 -0.012 0.000 0.978 353 R CA -1.342 54.753 56.100 -0.009 0.000 0.939 353 R CB 0.611 30.910 30.300 -0.003 0.000 1.179 353 R HN 0.284 nan 8.270 nan 0.000 0.472 354 P HA 0.068 nan 4.420 nan 0.000 0.277 354 P C -1.146 176.142 177.300 -0.021 0.000 1.240 354 P CA -0.268 62.822 63.100 -0.018 0.000 0.798 354 P CB 0.915 32.605 31.700 -0.017 0.000 0.979 355 D N 1.536 121.919 120.400 -0.029 0.000 2.468 355 D HA 0.070 4.709 4.640 -0.001 0.000 0.218 355 D C 0.656 176.931 176.300 -0.043 0.000 1.155 355 D CA -0.368 53.608 54.000 -0.040 0.000 0.924 355 D CB 0.111 40.883 40.800 -0.048 0.000 1.029 355 D HN 0.127 nan 8.370 nan 0.000 0.515 356 R N 2.851 123.329 120.500 -0.037 0.000 2.386 356 R HA 0.069 4.409 4.340 -0.001 0.000 0.216 356 R C -0.044 176.233 176.300 -0.039 0.000 1.119 356 R CA -0.010 56.071 56.100 -0.032 0.000 1.158 356 R CB -0.289 29.996 30.300 -0.024 0.000 1.057 356 R HN 0.340 nan 8.270 nan 0.000 0.489 357 N N 2.346 121.014 118.700 -0.053 0.000 2.918 357 N HA -0.022 4.717 4.740 -0.001 0.000 0.247 357 N C -0.514 174.964 175.510 -0.054 0.000 1.117 357 N CA -0.055 52.958 53.050 -0.060 0.000 1.005 357 N CB 0.942 39.376 38.487 -0.089 0.000 1.297 357 N HN 0.155 nan 8.380 nan 0.000 0.513 358 E N 3.621 123.798 120.200 -0.038 0.000 2.498 358 E HA -0.012 4.338 4.350 -0.001 0.000 0.252 358 E C -1.387 175.185 176.600 -0.046 0.000 1.025 358 E CA -1.061 55.316 56.400 -0.038 0.000 0.938 358 E CB 0.732 30.430 29.700 -0.002 0.000 0.947 358 E HN 0.321 nan 8.360 nan 0.000 0.478 359 P HA -0.207 nan 4.420 nan 0.000 0.222 359 P C 0.452 177.718 177.300 -0.056 0.000 1.142 359 P CA 1.221 64.262 63.100 -0.100 0.000 0.788 359 P CB 0.180 31.792 31.700 -0.147 0.000 0.767 360 H N 0.182 119.243 119.070 -0.016 0.000 2.284 360 H HA -0.017 4.538 4.556 -0.001 0.000 0.304 360 H C 2.217 177.540 175.328 -0.008 0.000 1.069 360 H CA 1.391 57.433 56.048 -0.009 0.000 1.327 360 H CB -0.697 29.061 29.762 -0.006 0.000 1.387 360 H HN -0.018 nan 8.280 nan 0.000 0.498 361 R N 1.318 121.900 120.500 0.137 0.000 2.139 361 R HA -0.110 4.230 4.340 -0.001 0.000 0.243 361 R C 2.047 178.366 176.300 0.032 0.000 1.145 361 R CA 0.946 57.084 56.100 0.063 0.000 0.976 361 R CB -0.807 29.515 30.300 0.038 0.000 0.866 361 R HN 0.237 nan 8.270 nan 0.000 0.449 362 I N 0.301 120.881 120.570 0.017 0.000 2.133 362 I HA -0.177 3.992 4.170 -0.001 0.000 0.238 362 I C 2.186 178.304 176.117 0.001 0.000 1.074 362 I CA 1.320 62.612 61.300 -0.013 0.000 1.342 362 I CB -1.389 36.587 38.000 -0.040 0.000 1.053 362 I HN 0.260 nan 8.210 nan 0.000 0.404 363 Q N 1.151 120.962 119.800 0.020 0.000 2.135 363 Q HA -0.250 4.089 4.340 -0.001 0.000 0.204 363 Q C 2.203 178.229 176.000 0.043 0.000 0.981 363 Q CA 1.751 57.571 55.803 0.028 0.000 0.856 363 Q CB -0.444 28.323 28.738 0.047 0.000 0.902 363 Q HN 0.464 nan 8.270 nan 0.000 0.425 364 Q N -0.644 119.189 119.800 0.056 0.000 2.096 364 Q HA -0.170 4.169 4.340 -0.001 0.000 0.204 364 Q C 1.963 178.014 176.000 0.085 0.000 0.982 364 Q CA 1.741 57.584 55.803 0.066 0.000 0.850 364 Q CB -0.139 28.634 28.738 0.058 0.000 0.901 364 Q HN 0.527 nan 8.270 nan 0.000 0.422 365 I N 0.023 120.622 120.570 0.049 0.000 2.233 365 I HA -0.268 3.901 4.170 -0.001 0.000 0.243 365 I C 1.822 177.980 176.117 0.067 0.000 1.093 365 I CA 0.650 61.973 61.300 0.038 0.000 1.380 365 I CB -0.149 37.838 38.000 -0.022 0.000 1.067 365 I HN 0.221 nan 8.210 nan 0.000 0.413 366 L N 0.960 122.201 121.223 0.030 0.000 2.353 366 L HA -0.182 4.157 4.340 -0.001 0.000 0.220 366 L C 1.976 178.873 176.870 0.044 0.000 1.133 366 L CA 1.360 56.212 54.840 0.019 0.000 0.798 366 L CB -0.893 41.158 42.059 -0.012 0.000 0.922 366 L HN 0.299 nan 8.230 nan 0.000 0.445 367 N N -1.749 116.993 118.700 0.069 0.000 2.258 367 N HA -0.145 4.595 4.740 -0.001 0.000 0.183 367 N C 1.839 177.400 175.510 0.084 0.000 1.029 367 N CA 0.811 53.896 53.050 0.058 0.000 0.857 367 N CB -0.517 38.000 38.487 0.051 0.000 1.008 367 N HN 0.300 nan 8.380 nan 0.000 0.433 368 Y N 2.198 122.498 120.300 0.001 0.000 2.139 368 Y HA -0.239 4.310 4.550 -0.002 0.000 0.282 368 Y C 2.125 178.025 175.900 -0.000 0.000 1.179 368 Y CA 1.627 59.731 58.100 0.006 0.000 1.161 368 Y CB -0.211 38.255 38.460 0.011 0.000 0.970 368 Y HN -0.013 nan 8.280 nan 0.000 0.511 369 I N 0.626 121.360 120.570 0.274 0.000 2.094 369 I HA -0.343 3.826 4.170 -0.001 0.000 0.234 369 I C 2.476 178.624 176.117 0.052 0.000 1.063 369 I CA 2.019 63.419 61.300 0.167 0.000 1.328 369 I CB -0.664 37.395 38.000 0.098 0.000 1.058 369 I HN 0.209 nan 8.210 nan 0.000 0.400 370 K N 1.674 122.091 120.400 0.030 0.000 2.173 370 K HA -0.155 4.164 4.320 -0.001 0.000 0.207 370 K C 2.002 178.590 176.600 -0.021 0.000 1.046 370 K CA 1.803 58.091 56.287 0.002 0.000 0.929 370 K CB -0.995 31.508 32.500 0.004 0.000 0.720 370 K HN 0.373 nan 8.250 nan 0.000 0.453 371 G N 1.067 109.846 108.800 -0.034 0.000 2.418 371 G HA2 -0.257 3.702 3.960 -0.001 0.000 0.217 371 G HA3 -0.257 3.702 3.960 -0.001 0.000 0.217 371 G C 1.148 176.000 174.900 -0.080 0.000 1.158 371 G CA 1.050 46.113 45.100 -0.062 0.000 0.771 371 G HN 0.518 nan 8.290 nan 0.000 0.545 372 N N -0.012 118.588 118.700 -0.166 0.000 2.270 372 N HA 0.060 4.799 4.740 -0.001 0.000 0.181 372 N C 1.945 177.285 175.510 -0.283 0.000 1.016 372 N CA 0.128 52.958 53.050 -0.366 0.000 0.870 372 N CB -0.085 38.340 38.487 -0.104 0.000 0.979 372 N HN 0.207 nan 8.380 nan 0.000 0.431 373 L N 0.785 121.941 121.223 -0.112 0.000 2.622 373 L HA -0.047 4.292 4.340 -0.001 0.000 0.233 373 L C 2.173 179.004 176.870 -0.065 0.000 1.156 373 L CA 0.450 55.238 54.840 -0.087 0.000 0.866 373 L CB -0.004 42.031 42.059 -0.039 0.000 0.980 373 L HN 0.063 nan 8.230 nan 0.000 0.448 374 K N -0.208 120.170 120.400 -0.036 0.000 2.076 374 K HA -0.132 4.187 4.320 -0.001 0.000 0.204 374 K C 1.974 178.534 176.600 -0.066 0.000 1.051 374 K CA 1.420 57.682 56.287 -0.042 0.000 0.949 374 K CB -0.040 32.426 32.500 -0.057 0.000 0.726 374 K HN 0.237 nan 8.250 nan 0.000 0.443 375 H N -0.416 118.471 119.070 -0.305 0.000 2.353 375 H HA -0.070 4.486 4.556 -0.002 0.000 0.300 375 H C 1.843 177.078 175.328 -0.155 0.000 1.090 375 H CA 1.621 57.495 56.048 -0.290 0.000 1.327 375 H CB -0.636 28.760 29.762 -0.610 0.000 1.383 375 H HN -0.035 nan 8.280 nan 0.000 0.508 376 V N 0.213 120.103 119.914 -0.040 0.000 2.439 376 V HA -0.255 3.865 4.120 -0.001 0.000 0.253 376 V C 2.408 178.523 176.094 0.036 0.000 1.074 376 V CA 1.597 63.873 62.300 -0.039 0.000 1.076 376 V CB -1.018 30.701 31.823 -0.174 0.000 0.664 376 V HN 0.247 nan 8.190 nan 0.000 0.461 377 V N -0.234 119.677 119.914 -0.004 0.000 2.270 377 V HA -0.109 4.010 4.120 -0.001 0.000 0.245 377 V C 1.388 177.483 176.094 0.001 0.000 1.043 377 V CA 1.381 63.675 62.300 -0.009 0.000 1.014 377 V CB -0.321 31.481 31.823 -0.035 0.000 0.645 377 V HN 0.393 nan 8.190 nan 0.000 0.447 378 I N 0.000 120.560 120.570 -0.017 0.000 2.984 378 I HA 0.000 4.169 4.170 -0.001 0.000 0.288 378 I CA 0.000 61.289 61.300 -0.018 0.000 1.566 378 I CB 0.000 37.950 38.000 -0.083 0.000 1.214 378 I HN 0.000 nan 8.210 nan 0.000 0.494