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 1uf4_1_B DATA FIRST_RESID 1 DATA SEQUENCE TRQMILAVGQ QGPIARAETR EQVVVRLLDM LTKAASRGAN FIVFPELALT DATA SEQUENCE TFFPRWHFTD EAELDSFYET EMPGPVVRPL FEKAAELGIG FNLGYAELVV DATA SEQUENCE EGGVKRRFNT SILVDKSGKI VGKYRKIHLP GHKEYEAYRP FQHLEKRYFE DATA SEQUENCE PGDLGFPVYD VDAAKMGMFI ANDRRWPEAW RVMGLRGAEI ICGGYNTPTH DATA SEQUENCE NPPVPQHDHL TSFHHLLSMQ AGSYQNGAWS AAAGKAGMEE NCMLLGHSCI DATA SEQUENCE VAPTGEIVAL TTTLEDEVIT AAVDLDRCRE LREHIFNFKQ HRQPQHYGLI DATA SEQUENCE AEL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.704 174.700 0.007 0.000 1.109 1 T CA 0.000 62.104 62.100 0.007 0.000 1.349 1 T CB 0.000 68.875 68.868 0.012 0.000 0.612 2 R N 1.179 121.678 120.500 -0.002 0.000 3.246 2 R HA -0.147 4.194 4.340 0.000 0.000 0.260 2 R C -0.257 176.028 176.300 -0.025 0.000 1.034 2 R CA 0.632 56.727 56.100 -0.009 0.000 0.691 2 R CB -1.270 29.034 30.300 0.007 0.000 1.186 2 R HN 0.694 nan 8.270 nan 0.000 0.416 3 Q N 0.467 120.244 119.800 -0.038 0.000 2.399 3 Q HA 0.812 5.152 4.340 0.000 0.000 0.276 3 Q C 0.057 176.006 176.000 -0.085 0.000 1.098 3 Q CA -0.937 54.825 55.803 -0.067 0.000 0.827 3 Q CB 2.504 31.216 28.738 -0.044 0.000 1.386 3 Q HN 0.342 nan 8.270 nan 0.000 0.443 4 M N -1.097 118.426 119.600 -0.129 0.000 2.833 4 M HA 0.554 5.034 4.480 0.000 0.000 0.270 4 M C -1.868 174.351 176.300 -0.135 0.000 1.209 4 M CA -1.036 54.197 55.300 -0.112 0.000 0.826 4 M CB 1.535 34.065 32.600 -0.117 0.000 1.657 4 M HN 0.349 nan 8.290 nan 0.000 0.492 5 I N 2.962 123.481 120.570 -0.086 0.000 2.382 5 I HA 0.453 4.623 4.170 0.000 0.000 0.286 5 I C -1.083 175.003 176.117 -0.051 0.000 1.002 5 I CA -0.559 60.695 61.300 -0.077 0.000 1.135 5 I CB 1.261 39.238 38.000 -0.039 0.000 1.288 5 I HN 0.677 nan 8.210 nan 0.000 0.448 6 L N 6.563 127.741 121.223 -0.075 0.000 2.307 6 L HA 0.820 5.160 4.340 0.000 0.000 0.282 6 L C -0.045 176.834 176.870 0.015 0.000 1.051 6 L CA 0.071 54.904 54.840 -0.012 0.000 0.804 6 L CB 1.391 43.416 42.059 -0.057 0.000 1.197 6 L HN 0.718 nan 8.230 nan 0.000 0.431 7 A N 4.311 127.152 122.820 0.034 0.000 2.423 7 A HA 0.858 5.178 4.320 0.000 0.000 0.304 7 A C -1.505 176.070 177.584 -0.015 0.000 1.104 7 A CA -0.591 51.447 52.037 0.001 0.000 0.757 7 A CB 1.814 20.791 19.000 -0.038 0.000 1.313 7 A HN 0.493 nan 8.150 nan 0.000 0.423 8 V N 0.513 120.423 119.914 -0.006 0.000 2.588 8 V HA 0.656 4.776 4.120 0.000 0.000 0.304 8 V C 0.528 176.615 176.094 -0.012 0.000 1.042 8 V CA -0.053 62.243 62.300 -0.006 0.000 0.877 8 V CB 2.027 33.900 31.823 0.083 0.000 0.996 8 V HN 1.257 nan 8.190 nan 0.000 0.425 9 G N 3.458 112.232 108.800 -0.043 0.000 2.873 9 G HA2 0.405 4.365 3.960 0.000 0.000 0.340 9 G HA3 0.405 4.365 3.960 0.000 0.000 0.340 9 G C -0.307 174.711 174.900 0.197 0.000 1.171 9 G CA -0.314 44.864 45.100 0.131 0.000 1.113 9 G HN 0.667 nan 8.290 nan 0.000 0.471 10 Q N 1.911 121.776 119.800 0.108 0.000 2.332 10 Q HA 0.198 4.539 4.340 0.000 0.000 0.263 10 Q C -0.266 175.761 176.000 0.045 0.000 0.979 10 Q CA 0.061 55.898 55.803 0.056 0.000 0.885 10 Q CB 0.889 29.652 28.738 0.043 0.000 1.218 10 Q HN 0.532 nan 8.270 nan 0.000 0.405 11 Q N 1.671 121.472 119.800 0.002 0.000 2.235 11 Q HA 0.499 4.839 4.340 0.000 0.000 0.256 11 Q C -0.115 175.871 176.000 -0.023 0.000 0.951 11 Q CA -0.502 55.293 55.803 -0.013 0.000 0.890 11 Q CB 1.847 30.568 28.738 -0.029 0.000 1.279 11 Q HN 0.858 nan 8.270 nan 0.000 0.444 12 G N 1.774 110.566 108.800 -0.013 0.000 2.525 12 G HA2 0.413 4.374 3.960 0.000 0.000 0.287 12 G HA3 0.413 4.374 3.960 0.000 0.000 0.287 12 G C -2.529 172.366 174.900 -0.008 0.000 1.350 12 G CA -1.209 43.886 45.100 -0.010 0.000 1.039 12 G HN 0.344 nan 8.290 nan 0.000 0.513 13 P HA 0.199 nan 4.420 nan 0.000 0.269 13 P C -0.541 176.781 177.300 0.037 0.000 1.217 13 P CA 0.277 63.387 63.100 0.016 0.000 0.783 13 P CB 0.698 32.411 31.700 0.022 0.000 0.898 14 I N 1.004 121.615 120.570 0.067 0.000 2.448 14 I HA 0.371 4.541 4.170 0.000 0.000 0.281 14 I C 0.240 176.447 176.117 0.150 0.000 1.027 14 I CA -0.923 60.434 61.300 0.096 0.000 1.111 14 I CB 1.524 39.588 38.000 0.107 0.000 1.236 14 I HN 0.326 nan 8.210 nan 0.000 0.452 15 A N 5.771 128.676 122.820 0.142 0.000 2.425 15 A HA 0.240 4.560 4.320 0.000 0.000 0.242 15 A C 1.462 179.195 177.584 0.249 0.000 1.077 15 A CA -0.082 52.065 52.037 0.183 0.000 0.781 15 A CB 0.356 19.433 19.000 0.130 0.000 1.020 15 A HN 0.921 nan 8.150 nan 0.000 0.494 16 R N 1.050 121.747 120.500 0.328 0.000 2.105 16 R HA -0.182 4.158 4.340 0.000 0.000 0.239 16 R C 1.760 178.202 176.300 0.238 0.000 1.135 16 R CA 1.892 58.233 56.100 0.401 0.000 0.967 16 R CB -0.274 30.226 30.300 0.332 0.000 0.861 16 R HN 0.801 nan 8.270 nan 0.000 0.442 17 A N 0.201 123.107 122.820 0.144 0.000 2.208 17 A HA -0.010 4.311 4.320 0.000 0.000 0.209 17 A C 0.549 178.170 177.584 0.062 0.000 1.161 17 A CA -0.117 51.965 52.037 0.075 0.000 0.782 17 A CB -0.134 18.895 19.000 0.049 0.000 0.816 17 A HN 0.449 nan 8.150 nan 0.000 0.477 18 E N 1.663 121.916 120.200 0.089 0.000 2.366 18 E HA 0.227 4.577 4.350 0.000 0.000 0.266 18 E C 0.378 177.006 176.600 0.047 0.000 1.015 18 E CA 0.164 56.602 56.400 0.063 0.000 0.906 18 E CB 0.484 30.230 29.700 0.077 0.000 0.979 18 E HN 0.450 nan 8.360 nan 0.000 0.443 19 T N 1.791 116.355 114.554 0.017 0.000 2.874 19 T HA 0.242 4.592 4.350 0.000 0.000 0.281 19 T C 1.065 175.763 174.700 -0.004 0.000 0.994 19 T CA -0.566 61.532 62.100 -0.003 0.000 1.015 19 T CB 1.325 70.182 68.868 -0.017 0.000 1.028 19 T HN 0.571 nan 8.240 nan 0.000 0.523 20 R N 0.616 121.108 120.500 -0.014 0.000 2.096 20 R HA -0.082 4.258 4.340 0.000 0.000 0.235 20 R C 2.471 178.752 176.300 -0.031 0.000 1.127 20 R CA 1.571 57.661 56.100 -0.018 0.000 0.968 20 R CB -0.178 30.108 30.300 -0.023 0.000 0.861 20 R HN 0.775 nan 8.270 nan 0.000 0.440 21 E N 1.247 121.429 120.200 -0.030 0.000 2.085 21 E HA -0.253 4.097 4.350 0.000 0.000 0.194 21 E C 1.863 178.442 176.600 -0.034 0.000 0.994 21 E CA 1.359 57.740 56.400 -0.032 0.000 0.801 21 E CB -0.365 29.319 29.700 -0.027 0.000 0.743 21 E HN 0.515 nan 8.360 nan 0.000 0.453 22 Q N 0.667 120.451 119.800 -0.027 0.000 2.119 22 Q HA -0.058 4.282 4.340 0.000 0.000 0.201 22 Q C 2.510 178.487 176.000 -0.038 0.000 0.972 22 Q CA 1.307 57.095 55.803 -0.025 0.000 0.847 22 Q CB -0.050 28.682 28.738 -0.011 0.000 0.903 22 Q HN 0.115 nan 8.270 nan 0.000 0.433 23 V N 0.222 120.112 119.914 -0.040 0.000 2.358 23 V HA -0.212 3.908 4.120 0.000 0.000 0.246 23 V C 2.202 178.225 176.094 -0.118 0.000 1.047 23 V CA 1.313 63.574 62.300 -0.066 0.000 1.035 23 V CB -0.401 31.394 31.823 -0.047 0.000 0.658 23 V HN 0.184 nan 8.190 nan 0.000 0.452 24 V N -0.283 119.565 119.914 -0.109 0.000 2.407 24 V HA -0.224 3.896 4.120 0.000 0.000 0.248 24 V C 2.433 178.449 176.094 -0.130 0.000 1.055 24 V CA 1.792 64.008 62.300 -0.140 0.000 1.049 24 V CB -0.403 31.363 31.823 -0.094 0.000 0.662 24 V HN 0.418 nan 8.190 nan 0.000 0.455 25 V N -0.172 119.690 119.914 -0.087 0.000 2.407 25 V HA -0.274 3.846 4.120 0.000 0.000 0.248 25 V C 2.583 178.628 176.094 -0.081 0.000 1.055 25 V CA 2.125 64.384 62.300 -0.069 0.000 1.049 25 V CB -0.726 31.070 31.823 -0.045 0.000 0.662 25 V HN 0.494 nan 8.190 nan 0.000 0.455 26 R N -0.528 119.915 120.500 -0.095 0.000 2.075 26 R HA -0.054 4.286 4.340 0.000 0.000 0.232 26 R C 2.276 178.484 176.300 -0.153 0.000 1.126 26 R CA 1.285 57.327 56.100 -0.098 0.000 0.963 26 R CB -0.363 29.883 30.300 -0.089 0.000 0.858 26 R HN 0.405 nan 8.270 nan 0.000 0.435 27 L N 0.487 121.550 121.223 -0.266 0.000 2.093 27 L HA -0.163 4.177 4.340 0.000 0.000 0.208 27 L C 2.325 179.037 176.870 -0.263 0.000 1.085 27 L CA 1.052 55.606 54.840 -0.476 0.000 0.755 27 L CB -0.353 41.255 42.059 -0.750 0.000 0.904 27 L HN 0.200 nan 8.230 nan 0.000 0.435 28 L N -0.269 120.847 121.223 -0.178 0.000 2.046 28 L HA -0.261 4.079 4.340 0.000 0.000 0.208 28 L C 2.274 179.121 176.870 -0.038 0.000 1.077 28 L CA 1.481 56.266 54.840 -0.091 0.000 0.747 28 L CB -0.488 41.529 42.059 -0.070 0.000 0.896 28 L HN 0.312 nan 8.230 nan 0.000 0.432 29 D N -0.146 120.231 120.400 -0.040 0.000 2.123 29 D HA -0.223 4.417 4.640 0.000 0.000 0.196 29 D C 2.287 178.597 176.300 0.015 0.000 0.992 29 D CA 1.559 55.552 54.000 -0.012 0.000 0.833 29 D CB 0.071 40.860 40.800 -0.017 0.000 0.954 29 D HN 0.178 nan 8.370 nan 0.000 0.455 30 M N -0.359 119.262 119.600 0.036 0.000 2.156 30 M HA -0.032 4.448 4.480 0.000 0.000 0.264 30 M C 2.424 178.789 176.300 0.108 0.000 1.067 30 M CA 0.657 56.013 55.300 0.093 0.000 1.131 30 M CB -0.297 32.411 32.600 0.180 0.000 1.368 30 M HN 0.145 nan 8.290 nan 0.000 0.416 31 L N 0.110 121.424 121.223 0.152 0.000 2.042 31 L HA -0.208 4.132 4.340 0.000 0.000 0.210 31 L C 2.271 179.164 176.870 0.038 0.000 1.076 31 L CA 1.499 56.403 54.840 0.106 0.000 0.749 31 L CB -0.356 41.774 42.059 0.118 0.000 0.893 31 L HN 0.262 nan 8.230 nan 0.000 0.432 32 T N -0.371 114.201 114.554 0.030 0.000 2.737 32 T HA -0.183 4.167 4.350 0.000 0.000 0.265 32 T C 1.850 176.560 174.700 0.017 0.000 1.038 32 T CA 1.571 63.681 62.100 0.018 0.000 1.144 32 T CB -0.093 68.782 68.868 0.012 0.000 0.866 32 T HN 0.326 nan 8.240 nan 0.000 0.434 33 K N 1.105 121.517 120.400 0.021 0.000 2.063 33 K HA -0.027 4.294 4.320 0.000 0.000 0.208 33 K C 2.674 179.283 176.600 0.015 0.000 1.048 33 K CA 1.229 57.528 56.287 0.019 0.000 0.928 33 K CB -0.330 32.184 32.500 0.024 0.000 0.713 33 K HN 0.278 nan 8.250 nan 0.000 0.442 34 A N 1.553 124.381 122.820 0.014 0.000 1.883 34 A HA -0.189 4.131 4.320 0.000 0.000 0.217 34 A C 2.390 179.973 177.584 -0.001 0.000 1.186 34 A CA 2.075 54.112 52.037 -0.000 0.000 0.624 34 A CB -0.837 18.148 19.000 -0.025 0.000 0.822 34 A HN 0.363 nan 8.150 nan 0.000 0.444 35 A N 0.220 123.040 122.820 0.001 0.000 1.908 35 A HA -0.122 4.198 4.320 0.000 0.000 0.218 35 A C 2.500 180.088 177.584 0.006 0.000 1.181 35 A CA 2.463 54.502 52.037 0.003 0.000 0.627 35 A CB -1.069 17.936 19.000 0.007 0.000 0.818 35 A HN 1.157 nan 8.150 nan 0.000 0.445 36 S N -0.509 115.195 115.700 0.008 0.000 2.469 36 S HA -0.116 4.354 4.470 0.000 0.000 0.238 36 S C 1.619 176.224 174.600 0.008 0.000 0.998 36 S CA 1.224 59.429 58.200 0.008 0.000 0.957 36 S CB -0.342 62.864 63.200 0.010 0.000 0.764 36 S HN 0.593 nan 8.310 nan 0.000 0.514 37 R N 0.252 120.756 120.500 0.007 0.000 2.388 37 R HA 0.321 4.661 4.340 0.000 0.000 0.247 37 R C 1.405 177.707 176.300 0.003 0.000 0.931 37 R CA 0.402 56.506 56.100 0.007 0.000 1.082 37 R CB 0.082 30.388 30.300 0.009 0.000 1.135 37 R HN 0.569 nan 8.270 nan 0.000 0.525 38 G N 0.346 109.147 108.800 0.002 0.000 2.157 38 G HA2 -0.315 3.645 3.960 0.000 0.000 0.248 38 G HA3 -0.315 3.645 3.960 0.000 0.000 0.248 38 G C 0.241 175.139 174.900 -0.004 0.000 0.979 38 G CA -0.002 45.097 45.100 -0.001 0.000 0.650 38 G HN 0.479 nan 8.290 nan 0.000 0.529 39 A N -0.218 122.600 122.820 -0.004 0.000 2.477 39 A HA 0.615 4.935 4.320 0.000 0.000 0.246 39 A C 0.954 178.541 177.584 0.005 0.000 1.078 39 A CA 0.927 52.962 52.037 -0.004 0.000 0.770 39 A CB 0.173 19.166 19.000 -0.011 0.000 1.011 39 A HN 0.453 nan 8.150 nan 0.000 0.494 40 N N -0.143 118.572 118.700 0.025 0.000 2.254 40 N HA 0.293 5.033 4.740 0.000 0.000 0.190 40 N C -0.858 174.727 175.510 0.125 0.000 1.107 40 N CA 0.336 53.416 53.050 0.051 0.000 0.869 40 N CB 0.521 39.032 38.487 0.040 0.000 0.983 40 N HN 0.586 nan 8.380 nan 0.000 0.487 41 F N 0.402 120.310 119.950 -0.070 0.000 2.635 41 F HA 0.488 5.015 4.527 0.000 0.000 0.314 41 F C -1.915 173.816 175.800 -0.115 0.000 1.119 41 F CA -1.122 56.828 58.000 -0.083 0.000 1.000 41 F CB 1.547 40.493 39.000 -0.090 0.000 1.278 41 F HN -0.255 nan 8.300 nan 0.000 0.446 42 I N 6.270 126.485 120.570 -0.592 0.000 2.498 42 I HA 0.617 4.787 4.170 0.000 0.000 0.290 42 I C -1.562 174.139 176.117 -0.693 0.000 1.032 42 I CA -0.855 60.141 61.300 -0.507 0.000 1.073 42 I CB 1.734 39.377 38.000 -0.595 0.000 1.251 42 I HN 0.356 nan 8.210 nan 0.000 0.426 43 V N 8.033 127.732 119.914 -0.357 0.000 2.383 43 V HA 0.375 4.495 4.120 0.000 0.000 0.275 43 V C -0.185 175.731 176.094 -0.297 0.000 1.036 43 V CA -0.096 62.083 62.300 -0.202 0.000 0.889 43 V CB 0.861 32.709 31.823 0.042 0.000 0.985 43 V HN 0.491 nan 8.190 nan 0.000 0.459 44 F N 5.266 125.221 119.950 0.009 0.000 2.457 44 F HA 0.546 5.073 4.527 0.000 0.000 0.330 44 F C -1.845 173.949 175.800 -0.010 0.000 1.069 44 F CA -2.587 55.398 58.000 -0.026 0.000 1.009 44 F CB 1.571 40.530 39.000 -0.069 0.000 1.276 44 F HN 0.328 nan 8.300 nan 0.000 0.492 45 P HA 0.003 nan 4.420 nan 0.000 0.274 45 P C -1.133 176.226 177.300 0.097 0.000 1.260 45 P CA -0.469 62.669 63.100 0.063 0.000 0.793 45 P CB 0.401 32.089 31.700 -0.020 0.000 1.048 46 E N 1.339 121.590 120.200 0.085 0.000 2.373 46 E HA 0.069 4.420 4.350 0.000 0.000 0.267 46 E C -0.164 176.516 176.600 0.132 0.000 1.032 46 E CA -0.365 56.105 56.400 0.116 0.000 0.889 46 E CB -0.222 29.574 29.700 0.161 0.000 0.984 46 E HN 0.339 nan 8.360 nan 0.000 0.425 47 L N 2.659 123.959 121.223 0.128 0.000 3.879 47 L HA -0.300 4.041 4.340 0.000 0.000 0.481 47 L C 0.844 177.818 176.870 0.175 0.000 1.232 47 L CA 0.388 55.332 54.840 0.173 0.000 0.736 47 L CB -1.515 40.652 42.059 0.181 0.000 1.511 47 L HN 0.674 nan 8.230 nan 0.000 0.830 48 A N 0.152 123.059 122.820 0.144 0.000 2.238 48 A HA 0.250 4.570 4.320 0.000 0.000 0.208 48 A C 1.717 179.330 177.584 0.049 0.000 1.177 48 A CA 0.564 52.646 52.037 0.075 0.000 0.804 48 A CB -0.015 19.003 19.000 0.029 0.000 0.823 48 A HN 0.636 nan 8.150 nan 0.000 0.482 49 L N -0.412 120.880 121.223 0.114 0.000 2.616 49 L HA 0.157 4.497 4.340 0.000 0.000 0.229 49 L C 1.017 177.968 176.870 0.134 0.000 1.110 49 L CA 0.718 55.611 54.840 0.088 0.000 0.884 49 L CB 0.100 42.216 42.059 0.096 0.000 1.115 49 L HN 0.526 nan 8.230 nan 0.000 0.481 50 T N -5.798 108.882 114.554 0.211 0.000 2.754 50 T HA 0.250 4.600 4.350 0.000 0.000 0.296 50 T C -0.157 174.732 174.700 0.315 0.000 1.205 50 T CA -0.494 61.789 62.100 0.304 0.000 1.009 50 T CB 2.069 71.236 68.868 0.498 0.000 1.368 50 T HN -0.185 nan 8.240 nan 0.000 0.509 51 T N -0.077 114.712 114.554 0.392 0.000 2.766 51 T HA 0.367 4.717 4.350 0.000 0.000 0.295 51 T C -0.538 174.325 174.700 0.272 0.000 1.024 51 T CA -0.515 61.778 62.100 0.322 0.000 1.018 51 T CB -0.260 68.857 68.868 0.414 0.000 1.002 51 T HN 0.483 nan 8.240 nan 0.000 0.532 52 F N 5.179 125.106 119.950 -0.039 0.000 2.619 52 F HA 0.247 4.774 4.527 0.000 0.000 0.350 52 F C 0.820 176.397 175.800 -0.372 0.000 1.259 52 F CA -1.631 56.249 58.000 -0.200 0.000 1.204 52 F CB -0.875 38.003 39.000 -0.204 0.000 1.556 52 F HN 0.623 nan 8.300 nan 0.000 0.650 53 F N 3.232 122.869 119.950 -0.522 0.000 2.408 53 F HA 0.123 4.650 4.527 0.000 0.000 0.300 53 F C -1.330 174.300 175.800 -0.283 0.000 1.090 53 F CA -0.265 57.416 58.000 -0.531 0.000 1.427 53 F CB -2.246 36.077 39.000 -1.130 0.000 1.070 53 F HN 0.196 nan 8.300 nan 0.000 0.549 54 P HA -0.157 nan 4.420 nan 0.000 0.228 54 P C 0.989 178.257 177.300 -0.052 0.000 1.151 54 P CA 1.490 64.355 63.100 -0.392 0.000 0.770 54 P CB -0.238 30.954 31.700 -0.847 0.000 0.786 55 R N -2.314 118.080 120.500 -0.178 0.000 2.276 55 R HA -0.010 4.330 4.340 0.000 0.000 0.203 55 R C 0.245 176.504 176.300 -0.070 0.000 1.017 55 R CA 0.488 56.530 56.100 -0.097 0.000 1.010 55 R CB -0.223 29.863 30.300 -0.356 0.000 0.900 55 R HN 0.102 nan 8.270 nan 0.000 0.469 56 W N 1.101 122.588 121.300 0.311 0.000 2.666 56 W HA 0.256 4.916 4.660 0.000 0.000 0.334 56 W C -0.615 176.076 176.519 0.286 0.000 1.051 56 W CA -1.854 55.594 57.345 0.172 0.000 1.224 56 W CB 0.710 30.069 29.460 -0.169 0.000 1.405 56 W HN -0.002 nan 8.180 nan 0.000 0.513 57 H N 1.560 120.836 119.070 0.343 0.000 2.620 57 H HA 0.372 4.928 4.556 0.000 0.000 0.313 57 H C -1.296 174.126 175.328 0.157 0.000 1.075 57 H CA 0.093 56.351 56.048 0.350 0.000 1.397 57 H CB 0.326 30.215 29.762 0.212 0.000 1.446 57 H HN 0.077 nan 8.280 nan 0.000 0.493 58 F N 2.678 122.547 119.950 -0.135 0.000 2.450 58 F HA 0.216 4.743 4.527 0.000 0.000 0.332 58 F C 1.486 177.098 175.800 -0.312 0.000 1.093 58 F CA -0.247 57.660 58.000 -0.155 0.000 1.003 58 F CB 2.176 41.118 39.000 -0.097 0.000 1.151 58 F HN 0.722 nan 8.300 nan 0.000 0.474 59 T N -3.148 111.403 114.554 -0.005 0.000 3.000 59 T HA 0.103 4.453 4.350 0.000 0.000 0.248 59 T C 0.136 174.857 174.700 0.035 0.000 1.034 59 T CA 0.030 62.130 62.100 0.001 0.000 1.060 59 T CB -0.193 68.691 68.868 0.027 0.000 0.983 59 T HN 0.393 nan 8.240 nan 0.000 0.482 60 D N 1.603 122.047 120.400 0.073 0.000 2.396 60 D HA 0.242 4.882 4.640 0.000 0.000 0.225 60 D C 1.064 177.378 176.300 0.023 0.000 1.121 60 D CA -0.307 53.722 54.000 0.048 0.000 0.853 60 D CB 1.240 42.074 40.800 0.056 0.000 1.043 60 D HN 0.326 nan 8.370 nan 0.000 0.500 61 E N 3.093 123.275 120.200 -0.030 0.000 2.204 61 E HA -0.221 4.129 4.350 0.000 0.000 0.195 61 E C 1.605 178.130 176.600 -0.126 0.000 0.990 61 E CA 1.014 57.357 56.400 -0.095 0.000 0.821 61 E CB 0.141 29.785 29.700 -0.093 0.000 0.750 61 E HN 0.583 nan 8.360 nan 0.000 0.477 62 A N 0.873 123.643 122.820 -0.084 0.000 1.930 62 A HA -0.198 4.122 4.320 0.000 0.000 0.217 62 A C 2.047 179.568 177.584 -0.105 0.000 1.175 62 A CA 1.483 53.464 52.037 -0.094 0.000 0.627 62 A CB -0.423 18.538 19.000 -0.065 0.000 0.815 62 A HN 0.377 nan 8.150 nan 0.000 0.443 63 E N -0.745 119.423 120.200 -0.053 0.000 2.107 63 E HA -0.152 4.198 4.350 0.000 0.000 0.191 63 E C 1.883 178.405 176.600 -0.130 0.000 0.982 63 E CA 1.037 57.430 56.400 -0.012 0.000 0.809 63 E CB -0.116 29.700 29.700 0.193 0.000 0.756 63 E HN 0.461 nan 8.360 nan 0.000 0.459 64 L N 1.467 122.512 121.223 -0.296 0.000 2.056 64 L HA -0.155 4.185 4.340 0.000 0.000 0.207 64 L C 1.437 178.104 176.870 -0.339 0.000 1.078 64 L CA 1.938 56.399 54.840 -0.631 0.000 0.749 64 L CB -0.394 41.272 42.059 -0.654 0.000 0.901 64 L HN 0.022 nan 8.230 nan 0.000 0.433 65 D N -0.643 119.575 120.400 -0.303 0.000 2.144 65 D HA -0.176 4.464 4.640 0.000 0.000 0.199 65 D C 2.462 178.704 176.300 -0.097 0.000 0.984 65 D CA 1.483 55.326 54.000 -0.262 0.000 0.834 65 D CB -0.297 40.353 40.800 -0.251 0.000 0.955 65 D HN 0.579 nan 8.370 nan 0.000 0.465 66 S N -0.102 115.483 115.700 -0.193 0.000 2.420 66 S HA -0.207 4.263 4.470 0.000 0.000 0.237 66 S C 1.803 176.206 174.600 -0.329 0.000 1.023 66 S CA 0.733 58.768 58.200 -0.275 0.000 0.991 66 S CB -0.913 62.045 63.200 -0.402 0.000 0.792 66 S HN 0.233 nan 8.310 nan 0.000 0.488 67 F N 0.560 120.352 119.950 -0.264 0.000 2.802 67 F HA 0.336 4.863 4.527 0.000 0.000 0.300 67 F C 0.409 176.033 175.800 -0.294 0.000 1.168 67 F CA -0.289 57.461 58.000 -0.415 0.000 1.433 67 F CB -0.189 38.089 39.000 -1.203 0.000 1.115 67 F HN 0.147 nan 8.300 nan 0.000 0.582 68 Y N 0.190 120.434 120.300 -0.092 0.000 2.457 68 Y HA 0.398 4.948 4.550 0.000 0.000 0.333 68 Y C 0.392 176.330 175.900 0.064 0.000 1.119 68 Y CA -1.788 56.343 58.100 0.052 0.000 1.143 68 Y CB 0.619 39.093 38.460 0.023 0.000 1.230 68 Y HN -0.209 nan 8.280 nan 0.000 0.469 69 E N 0.370 120.751 120.200 0.301 0.000 2.216 69 E HA 0.218 4.568 4.350 0.000 0.000 0.279 69 E C 0.390 177.089 176.600 0.165 0.000 0.997 69 E CA -0.120 56.378 56.400 0.162 0.000 0.817 69 E CB 1.319 31.057 29.700 0.063 0.000 1.096 69 E HN 0.763 nan 8.360 nan 0.000 0.393 70 T N -1.338 113.261 114.554 0.075 0.000 3.001 70 T HA 0.227 4.577 4.350 0.000 0.000 0.251 70 T C 0.362 175.082 174.700 0.034 0.000 1.040 70 T CA -0.051 62.087 62.100 0.063 0.000 0.985 70 T CB 0.529 69.412 68.868 0.025 0.000 1.011 70 T HN 0.285 nan 8.240 nan 0.000 0.509 71 E N 0.448 120.645 120.200 -0.005 0.000 2.367 71 E HA 0.639 4.989 4.350 0.000 0.000 0.273 71 E C -1.763 174.772 176.600 -0.110 0.000 0.903 71 E CA -0.979 55.394 56.400 -0.046 0.000 0.764 71 E CB 2.267 31.928 29.700 -0.065 0.000 1.252 71 E HN 0.072 nan 8.360 nan 0.000 0.446 72 M N 3.410 122.935 119.600 -0.125 0.000 2.213 72 M HA 0.290 4.770 4.480 0.000 0.000 0.243 72 M C -2.903 173.255 176.300 -0.235 0.000 0.979 72 M CA -1.924 53.263 55.300 -0.189 0.000 1.037 72 M CB 1.340 33.831 32.600 -0.181 0.000 2.200 72 M HN 0.215 nan 8.290 nan 0.000 0.465 73 P HA 0.675 nan 4.420 nan 0.000 0.282 73 P C -0.214 176.935 177.300 -0.250 0.000 1.259 73 P CA -0.268 62.578 63.100 -0.422 0.000 0.826 73 P CB 1.561 32.730 31.700 -0.884 0.000 1.064 74 G N 0.774 109.480 108.800 -0.158 0.000 2.613 74 G HA2 0.415 4.376 3.960 0.000 0.000 0.303 74 G HA3 0.415 4.376 3.960 0.000 0.000 0.303 74 G C -1.948 172.898 174.900 -0.090 0.000 1.312 74 G CA -1.407 43.628 45.100 -0.109 0.000 1.036 74 G HN 0.203 nan 8.290 nan 0.000 0.513 75 P HA -0.067 nan 4.420 nan 0.000 0.216 75 P C 1.938 179.216 177.300 -0.037 0.000 1.150 75 P CA 0.561 63.631 63.100 -0.050 0.000 0.837 75 P CB 0.160 31.834 31.700 -0.042 0.000 0.786 76 V N -0.909 118.983 119.914 -0.037 0.000 2.453 76 V HA -0.132 3.989 4.120 0.000 0.000 0.247 76 V C 2.255 178.340 176.094 -0.016 0.000 1.048 76 V CA 1.595 63.878 62.300 -0.029 0.000 1.049 76 V CB -0.927 30.875 31.823 -0.034 0.000 0.672 76 V HN -0.029 nan 8.190 nan 0.000 0.457 77 V N -0.192 119.718 119.914 -0.006 0.000 3.052 77 V HA -0.032 4.088 4.120 0.000 0.000 0.254 77 V C 2.448 178.635 176.094 0.156 0.000 1.100 77 V CA 1.121 63.453 62.300 0.054 0.000 1.112 77 V CB -0.646 31.221 31.823 0.073 0.000 0.738 77 V HN 0.439 nan 8.190 nan 0.000 0.469 78 R N 1.611 122.144 120.500 0.054 0.000 2.113 78 R HA -0.189 4.151 4.340 0.000 0.000 0.244 78 R C -0.301 176.097 176.300 0.162 0.000 1.142 78 R CA 2.368 58.499 56.100 0.052 0.000 0.953 78 R CB -1.731 28.544 30.300 -0.040 0.000 0.860 78 R HN 0.370 nan 8.270 nan 0.000 0.438 79 P HA -0.163 nan 4.420 nan 0.000 0.217 79 P C 1.093 178.449 177.300 0.093 0.000 1.148 79 P CA 0.978 64.121 63.100 0.072 0.000 0.828 79 P CB -0.081 31.633 31.700 0.024 0.000 0.783 80 L N -1.715 119.567 121.223 0.098 0.000 2.017 80 L HA -0.121 4.220 4.340 0.000 0.000 0.208 80 L C 2.053 178.985 176.870 0.103 0.000 1.073 80 L CA 1.879 56.711 54.840 -0.015 0.000 0.745 80 L CB -1.348 40.583 42.059 -0.213 0.000 0.894 80 L HN -0.143 nan 8.230 nan 0.000 0.432 81 F N 0.318 120.349 119.950 0.135 0.000 2.171 81 F HA -0.178 4.349 4.527 0.000 0.000 0.300 81 F C 2.478 178.360 175.800 0.136 0.000 1.090 81 F CA 1.633 59.775 58.000 0.237 0.000 1.293 81 F CB -0.665 38.434 39.000 0.165 0.000 1.013 81 F HN 0.201 nan 8.300 nan 0.000 0.486 82 E N -0.135 120.227 120.200 0.271 0.000 2.077 82 E HA -0.239 4.111 4.350 0.000 0.000 0.193 82 E C 2.083 178.750 176.600 0.111 0.000 0.989 82 E CA 1.159 57.651 56.400 0.152 0.000 0.800 82 E CB -0.138 29.622 29.700 0.101 0.000 0.746 82 E HN 0.093 nan 8.360 nan 0.000 0.452 83 K N 1.004 121.461 120.400 0.096 0.000 2.057 83 K HA -0.104 4.216 4.320 0.000 0.000 0.207 83 K C 1.839 178.484 176.600 0.075 0.000 1.049 83 K CA 1.296 57.621 56.287 0.063 0.000 0.931 83 K CB -0.448 32.073 32.500 0.035 0.000 0.714 83 K HN 0.120 nan 8.250 nan 0.000 0.440 84 A N 0.564 123.453 122.820 0.115 0.000 1.873 84 A HA -0.179 4.141 4.320 0.000 0.000 0.218 84 A C 2.387 180.018 177.584 0.079 0.000 1.193 84 A CA 2.494 54.605 52.037 0.124 0.000 0.629 84 A CB -1.280 17.854 19.000 0.223 0.000 0.826 84 A HN 0.397 nan 8.150 nan 0.000 0.447 85 A N -0.739 122.135 122.820 0.090 0.000 1.902 85 A HA -0.196 4.124 4.320 0.000 0.000 0.217 85 A C 2.066 179.680 177.584 0.050 0.000 1.181 85 A CA 1.887 53.964 52.037 0.065 0.000 0.623 85 A CB -0.601 18.445 19.000 0.078 0.000 0.818 85 A HN 0.699 nan 8.150 nan 0.000 0.443 86 E N -0.121 120.110 120.200 0.052 0.000 2.023 86 E HA -0.174 4.176 4.350 0.000 0.000 0.196 86 E C 1.692 178.310 176.600 0.031 0.000 1.003 86 E CA 1.419 57.842 56.400 0.038 0.000 0.809 86 E CB -0.217 29.505 29.700 0.037 0.000 0.755 86 E HN 0.612 nan 8.360 nan 0.000 0.449 87 L N -0.303 120.939 121.223 0.032 0.000 2.599 87 L HA 0.134 4.474 4.340 0.000 0.000 0.230 87 L C 1.182 178.065 176.870 0.022 0.000 1.141 87 L CA 0.349 55.203 54.840 0.024 0.000 0.877 87 L CB -0.069 42.004 42.059 0.023 0.000 1.009 87 L HN 0.421 nan 8.230 nan 0.000 0.447 88 G N 1.898 110.714 108.800 0.026 0.000 2.298 88 G HA2 -0.301 3.660 3.960 0.000 0.000 0.287 88 G HA3 -0.301 3.660 3.960 0.000 0.000 0.287 88 G C -0.230 174.682 174.900 0.021 0.000 1.075 88 G CA 0.379 45.493 45.100 0.023 0.000 0.960 88 G HN 0.379 nan 8.290 nan 0.000 0.502 89 I N 0.565 121.145 120.570 0.018 0.000 2.500 89 I HA 0.660 4.830 4.170 0.000 0.000 0.286 89 I C 0.697 176.788 176.117 -0.042 0.000 1.063 89 I CA -0.414 60.885 61.300 -0.001 0.000 1.062 89 I CB 1.095 39.087 38.000 -0.015 0.000 1.223 89 I HN 0.237 nan 8.210 nan 0.000 0.435 90 G N 5.588 114.339 108.800 -0.082 0.000 2.621 90 G HA2 0.544 4.504 3.960 0.000 0.000 0.271 90 G HA3 0.544 4.504 3.960 0.000 0.000 0.271 90 G C -1.019 173.357 174.900 -0.873 0.000 1.236 90 G CA -0.278 44.648 45.100 -0.289 0.000 0.958 90 G HN 0.706 nan 8.290 nan 0.000 0.512 91 F N -2.214 117.073 119.950 -1.106 0.000 2.713 91 F HA 0.584 5.111 4.527 0.000 0.000 0.311 91 F C -1.295 174.128 175.800 -0.628 0.000 1.141 91 F CA -1.821 55.412 58.000 -1.280 0.000 0.939 91 F CB 1.705 40.323 39.000 -0.637 0.000 1.325 91 F HN 0.419 nan 8.300 nan 0.000 0.453 92 N N 2.032 120.713 118.700 -0.032 0.000 2.479 92 N HA 0.484 5.224 4.740 0.000 0.000 0.261 92 N C -2.223 173.498 175.510 0.352 0.000 0.979 92 N CA -0.311 52.884 53.050 0.241 0.000 0.930 92 N CB 1.650 40.292 38.487 0.259 0.000 1.172 92 N HN 0.885 nan 8.380 nan 0.000 0.499 93 L N 2.950 124.445 121.223 0.452 0.000 2.313 93 L HA 0.790 5.130 4.340 0.000 0.000 0.283 93 L C 0.162 177.249 176.870 0.362 0.000 1.013 93 L CA -0.474 54.628 54.840 0.436 0.000 0.816 93 L CB 1.539 43.880 42.059 0.470 0.000 1.236 93 L HN 0.561 nan 8.230 nan 0.000 0.419 94 G N 3.949 112.912 108.800 0.272 0.000 2.371 94 G HA2 0.579 4.540 3.960 0.000 0.000 0.326 94 G HA3 0.579 4.540 3.960 0.000 0.000 0.326 94 G C -1.686 173.362 174.900 0.246 0.000 1.127 94 G CA -0.237 44.959 45.100 0.160 0.000 0.885 94 G HN 0.799 nan 8.290 nan 0.000 0.477 95 Y N -1.223 119.138 120.300 0.101 0.000 2.713 95 Y HA 0.727 5.277 4.550 0.000 0.000 0.335 95 Y C -0.297 175.668 175.900 0.109 0.000 1.222 95 Y CA -1.807 56.361 58.100 0.112 0.000 1.061 95 Y CB 0.885 39.420 38.460 0.125 0.000 1.314 95 Y HN 0.829 nan 8.280 nan 0.000 0.453 96 A N 1.589 124.582 122.820 0.287 0.000 2.309 96 A HA 0.460 4.780 4.320 0.000 0.000 0.290 96 A C -0.376 177.456 177.584 0.414 0.000 1.206 96 A CA -0.347 51.820 52.037 0.215 0.000 0.850 96 A CB 0.208 19.188 19.000 -0.034 0.000 1.118 96 A HN 0.717 nan 8.150 nan 0.000 0.523 97 E N 2.551 123.012 120.200 0.434 0.000 2.156 97 E HA 0.496 4.846 4.350 0.000 0.000 0.279 97 E C -1.613 175.327 176.600 0.566 0.000 0.965 97 E CA -0.645 56.071 56.400 0.528 0.000 0.789 97 E CB 1.025 30.959 29.700 0.390 0.000 1.098 97 E HN 0.547 nan 8.360 nan 0.000 0.397 98 L N 6.017 127.497 121.223 0.429 0.000 2.325 98 L HA 0.582 4.922 4.340 0.000 0.000 0.281 98 L C -1.743 175.219 176.870 0.153 0.000 1.004 98 L CA -0.751 54.212 54.840 0.204 0.000 0.823 98 L CB 1.648 43.733 42.059 0.042 0.000 1.236 98 L HN 0.423 nan 8.230 nan 0.000 0.415 99 V N 6.092 126.074 119.914 0.113 0.000 2.733 99 V HA 0.585 4.705 4.120 0.000 0.000 0.306 99 V C -1.276 174.847 176.094 0.047 0.000 1.084 99 V CA -0.487 61.878 62.300 0.109 0.000 0.905 99 V CB 2.546 34.487 31.823 0.196 0.000 1.010 99 V HN 0.496 nan 8.190 nan 0.000 0.424 100 V N 6.763 126.693 119.914 0.026 0.000 2.364 100 V HA 0.586 4.707 4.120 0.000 0.000 0.272 100 V C -0.110 175.995 176.094 0.019 0.000 1.036 100 V CA -0.274 62.028 62.300 0.003 0.000 0.880 100 V CB 1.120 32.936 31.823 -0.012 0.000 0.991 100 V HN 0.952 nan 8.190 nan 0.000 0.460 101 E N 2.987 123.197 120.200 0.018 0.000 2.290 101 E HA 0.523 4.873 4.350 0.000 0.000 0.274 101 E C 0.563 177.170 176.600 0.013 0.000 0.889 101 E CA -0.539 55.877 56.400 0.026 0.000 0.760 101 E CB 1.990 31.720 29.700 0.051 0.000 1.206 101 E HN 0.894 nan 8.360 nan 0.000 0.419 102 G N 1.998 110.805 108.800 0.010 0.000 2.356 102 G HA2 -0.236 3.724 3.960 0.000 0.000 0.296 102 G HA3 -0.236 3.724 3.960 0.000 0.000 0.296 102 G C 0.915 175.814 174.900 -0.003 0.000 1.022 102 G CA 0.880 45.983 45.100 0.005 0.000 0.961 102 G HN 1.257 nan 8.290 nan 0.000 0.510 103 G N -3.293 105.503 108.800 -0.007 0.000 2.155 103 G HA2 -0.021 3.939 3.960 0.000 0.000 0.257 103 G HA3 -0.021 3.939 3.960 0.000 0.000 0.257 103 G C 0.330 175.217 174.900 -0.022 0.000 0.983 103 G CA 0.645 45.736 45.100 -0.014 0.000 0.676 103 G HN 1.673 nan 8.290 nan 0.000 0.528 104 V N 0.398 120.298 119.914 -0.023 0.000 2.495 104 V HA 0.430 4.551 4.120 0.000 0.000 0.298 104 V C 0.437 176.499 176.094 -0.053 0.000 1.031 104 V CA -0.893 61.385 62.300 -0.038 0.000 0.871 104 V CB 1.851 33.653 31.823 -0.035 0.000 0.988 104 V HN 0.253 nan 8.190 nan 0.000 0.432 105 K N 5.295 125.649 120.400 -0.078 0.000 2.219 105 K HA 0.373 4.693 4.320 0.000 0.000 0.280 105 K C -0.124 176.389 176.600 -0.144 0.000 1.104 105 K CA -0.250 55.974 56.287 -0.105 0.000 0.925 105 K CB 0.454 32.874 32.500 -0.133 0.000 1.261 105 K HN 0.530 nan 8.250 nan 0.000 0.445 106 R N 2.796 123.210 120.500 -0.144 0.000 2.308 106 R HA 0.251 4.592 4.340 0.000 0.000 0.305 106 R C -0.117 175.988 176.300 -0.325 0.000 1.053 106 R CA -0.322 55.603 56.100 -0.292 0.000 0.957 106 R CB 0.931 31.058 30.300 -0.289 0.000 1.022 106 R HN 0.316 nan 8.270 nan 0.000 0.461 107 R N 3.223 123.489 120.500 -0.390 0.000 2.360 107 R HA 0.360 4.700 4.340 0.000 0.000 0.318 107 R C -1.009 175.298 176.300 0.011 0.000 0.950 107 R CA -0.380 55.692 56.100 -0.048 0.000 0.837 107 R CB 1.113 31.441 30.300 0.046 0.000 1.165 107 R HN 0.408 nan 8.270 nan 0.000 0.458 108 F N 0.718 120.919 119.950 0.418 0.000 2.561 108 F HA 0.320 4.847 4.527 0.000 0.000 0.321 108 F C 0.582 176.339 175.800 -0.071 0.000 1.065 108 F CA -1.134 56.976 58.000 0.183 0.000 0.934 108 F CB 1.606 40.599 39.000 -0.013 0.000 1.215 108 F HN 0.323 nan 8.300 nan 0.000 0.471 109 N N 1.704 120.162 118.700 -0.403 0.000 2.500 109 N HA 0.244 4.984 4.740 0.000 0.000 0.236 109 N C -1.090 174.176 175.510 -0.406 0.000 1.022 109 N CA 0.138 52.678 53.050 -0.850 0.000 0.935 109 N CB 0.761 38.551 38.487 -1.161 0.000 1.147 109 N HN 0.631 nan 8.380 nan 0.000 0.512 110 T N 0.958 115.276 114.554 -0.394 0.000 2.950 110 T HA 0.627 4.977 4.350 0.000 0.000 0.288 110 T C -0.324 174.133 174.700 -0.405 0.000 1.035 110 T CA -0.689 61.144 62.100 -0.445 0.000 1.028 110 T CB 1.259 69.786 68.868 -0.568 0.000 1.109 110 T HN 0.537 nan 8.240 nan 0.000 0.514 111 S N 0.705 116.278 115.700 -0.210 0.000 2.536 111 S HA 0.768 5.238 4.470 0.000 0.000 0.271 111 S C -0.991 173.653 174.600 0.073 0.000 1.134 111 S CA -1.034 57.157 58.200 -0.014 0.000 0.897 111 S CB 0.785 64.036 63.200 0.084 0.000 1.094 111 S HN 0.884 nan 8.310 nan 0.000 0.473 112 I N -0.301 120.370 120.570 0.167 0.000 2.828 112 I HA 0.695 4.865 4.170 0.000 0.000 0.302 112 I C -1.528 174.641 176.117 0.086 0.000 1.101 112 I CA -1.562 59.818 61.300 0.133 0.000 1.031 112 I CB 1.844 39.982 38.000 0.231 0.000 1.231 112 I HN 0.606 nan 8.210 nan 0.000 0.427 113 L N 4.970 126.181 121.223 -0.020 0.000 2.296 113 L HA 0.644 4.984 4.340 0.000 0.000 0.286 113 L C -0.717 176.063 176.870 -0.151 0.000 1.023 113 L CA -0.975 53.855 54.840 -0.016 0.000 0.812 113 L CB 1.870 43.923 42.059 -0.010 0.000 1.223 113 L HN 0.408 nan 8.230 nan 0.000 0.421 114 V N 1.703 121.405 119.914 -0.352 0.000 2.495 114 V HA 0.251 4.371 4.120 0.000 0.000 0.298 114 V C -0.351 175.581 176.094 -0.269 0.000 1.031 114 V CA -0.889 61.126 62.300 -0.475 0.000 0.871 114 V CB 1.905 33.015 31.823 -1.188 0.000 0.988 114 V HN 0.809 nan 8.190 nan 0.000 0.432 115 D N 3.718 124.049 120.400 -0.114 0.000 2.414 115 D HA 0.108 4.748 4.640 0.000 0.000 0.251 115 D C 0.905 177.185 176.300 -0.034 0.000 1.252 115 D CA -0.717 53.276 54.000 -0.012 0.000 0.999 115 D CB 0.539 41.340 40.800 0.000 0.000 1.093 115 D HN 0.619 nan 8.370 nan 0.000 0.515 116 K N -0.940 119.472 120.400 0.020 0.000 2.611 116 K HA 0.054 4.374 4.320 0.000 0.000 0.193 116 K C 0.429 177.038 176.600 0.014 0.000 1.026 116 K CA 0.159 56.456 56.287 0.016 0.000 1.063 116 K CB -0.180 32.341 32.500 0.035 0.000 0.839 116 K HN 0.133 nan 8.250 nan 0.000 0.505 117 S N 0.028 115.734 115.700 0.009 0.000 2.559 117 S HA 0.209 4.680 4.470 0.000 0.000 0.226 117 S C 1.047 175.671 174.600 0.040 0.000 1.000 117 S CA 0.120 58.334 58.200 0.023 0.000 0.948 117 S CB 0.902 64.114 63.200 0.019 0.000 0.870 117 S HN 0.710 nan 8.310 nan 0.000 0.497 118 G N 2.242 111.060 108.800 0.030 0.000 2.157 118 G HA2 -0.263 3.697 3.960 0.000 0.000 0.248 118 G HA3 -0.263 3.697 3.960 0.000 0.000 0.248 118 G C -0.002 174.985 174.900 0.145 0.000 0.979 118 G CA 0.245 45.406 45.100 0.102 0.000 0.650 118 G HN 0.477 nan 8.290 nan 0.000 0.529 119 K N 0.729 121.161 120.400 0.053 0.000 2.183 119 K HA 0.612 4.932 4.320 0.000 0.000 0.274 119 K C 0.653 177.263 176.600 0.017 0.000 1.009 119 K CA -1.002 55.315 56.287 0.051 0.000 0.888 119 K CB 0.379 32.891 32.500 0.020 0.000 1.078 119 K HN 0.190 nan 8.250 nan 0.000 0.459 120 I N 5.313 125.917 120.570 0.058 0.000 2.505 120 I HA -0.082 4.088 4.170 0.000 0.000 0.287 120 I C 1.081 177.165 176.117 -0.055 0.000 1.104 120 I CA -0.244 61.068 61.300 0.020 0.000 1.387 120 I CB 0.993 39.038 38.000 0.075 0.000 1.404 120 I HN 0.538 nan 8.210 nan 0.000 0.528 121 V N 5.821 125.663 119.914 -0.120 0.000 2.992 121 V HA 0.250 4.370 4.120 0.000 0.000 0.250 121 V C 0.981 176.844 176.094 -0.385 0.000 1.090 121 V CA 0.968 63.170 62.300 -0.163 0.000 1.101 121 V CB 0.103 31.855 31.823 -0.117 0.000 0.743 121 V HN 0.952 nan 8.190 nan 0.000 0.468 122 G N -0.576 107.882 108.800 -0.570 0.000 2.547 122 G HA2 0.527 4.487 3.960 0.000 0.000 0.291 122 G HA3 0.527 4.487 3.960 0.000 0.000 0.291 122 G C -1.673 172.875 174.900 -0.586 0.000 1.471 122 G CA -0.546 43.868 45.100 -1.144 0.000 0.798 122 G HN 0.033 nan 8.290 nan 0.000 0.504 123 K N -0.872 119.338 120.400 -0.316 0.000 2.395 123 K HA 0.759 5.079 4.320 0.000 0.000 0.247 123 K C -2.033 174.674 176.600 0.178 0.000 0.973 123 K CA -1.017 55.257 56.287 -0.022 0.000 0.828 123 K CB 2.539 35.025 32.500 -0.024 0.000 1.272 123 K HN 0.607 nan 8.250 nan 0.000 0.439 124 Y N 1.207 121.493 120.300 -0.024 0.000 2.513 124 Y HA 0.457 5.007 4.550 0.000 0.000 0.340 124 Y C -1.712 174.107 175.900 -0.135 0.000 1.055 124 Y CA -0.772 57.304 58.100 -0.039 0.000 1.020 124 Y CB 1.792 40.267 38.460 0.026 0.000 1.301 124 Y HN 0.583 nan 8.280 nan 0.000 0.453 125 R N 4.365 124.158 120.500 -1.178 0.000 2.439 125 R HA 0.328 4.668 4.340 0.000 0.000 0.310 125 R C -0.989 174.635 176.300 -1.126 0.000 0.955 125 R CA -1.161 54.380 56.100 -0.930 0.000 0.853 125 R CB 1.758 31.610 30.300 -0.747 0.000 1.171 125 R HN 0.631 nan 8.270 nan 0.000 0.449 126 K N 3.106 123.101 120.400 -0.674 0.000 2.477 126 K HA -0.121 4.199 4.320 0.000 0.000 0.275 126 K C 0.526 177.004 176.600 -0.203 0.000 1.054 126 K CA 0.530 56.652 56.287 -0.274 0.000 1.135 126 K CB 0.389 32.824 32.500 -0.109 0.000 0.854 126 K HN 0.606 nan 8.250 nan 0.000 0.484 127 I N 2.971 123.479 120.570 -0.103 0.000 2.867 127 I HA -0.073 4.097 4.170 0.000 0.000 0.265 127 I C 0.123 176.050 176.117 -0.317 0.000 1.162 127 I CA 0.137 61.282 61.300 -0.258 0.000 1.471 127 I CB 0.054 37.792 38.000 -0.436 0.000 1.123 127 I HN 0.584 nan 8.210 nan 0.000 0.440 128 H N 2.171 121.268 119.070 0.045 0.000 2.724 128 H HA 0.414 4.970 4.556 0.000 0.000 0.278 128 H C -0.605 174.779 175.328 0.093 0.000 1.159 128 H CA -0.276 55.755 56.048 -0.030 0.000 1.254 128 H CB 0.274 29.934 29.762 -0.169 0.000 1.412 128 H HN 0.048 nan 8.280 nan 0.000 0.488 129 L N 6.111 127.414 121.223 0.133 0.000 2.283 129 L HA 0.284 4.624 4.340 0.000 0.000 0.287 129 L C -1.904 175.064 176.870 0.164 0.000 1.073 129 L CA -1.868 53.057 54.840 0.142 0.000 0.822 129 L CB 0.518 42.640 42.059 0.105 0.000 1.186 129 L HN 0.436 nan 8.230 nan 0.000 0.436 130 P HA 0.420 nan 4.420 nan 0.000 0.282 130 P C 0.352 177.712 177.300 0.099 0.000 1.287 130 P CA 0.218 63.470 63.100 0.253 0.000 0.792 130 P CB 1.513 33.463 31.700 0.415 0.000 1.163 131 G N -0.062 108.898 108.800 0.266 0.000 2.488 131 G HA2 -0.108 3.852 3.960 0.000 0.000 0.237 131 G HA3 -0.108 3.852 3.960 0.000 0.000 0.237 131 G C -0.731 174.324 174.900 0.257 0.000 1.209 131 G CA 0.313 45.584 45.100 0.285 0.000 0.929 131 G HN 1.115 nan 8.290 nan 0.000 0.578 132 H N -1.830 117.251 119.070 0.019 0.000 2.960 132 H HA 0.838 5.394 4.556 0.000 0.000 0.338 132 H C 0.799 176.109 175.328 -0.030 0.000 1.261 132 H CA -0.253 55.805 56.048 0.016 0.000 1.136 132 H CB 1.961 31.745 29.762 0.038 0.000 1.875 132 H HN 0.644 nan 8.280 nan 0.000 0.550 133 K N -0.727 119.685 120.400 0.021 0.000 2.335 133 K HA 0.114 4.434 4.320 0.000 0.000 0.195 133 K C -0.358 176.247 176.600 0.009 0.000 1.058 133 K CA 0.333 56.592 56.287 -0.047 0.000 0.988 133 K CB 0.594 33.101 32.500 0.011 0.000 0.880 133 K HN 0.554 nan 8.250 nan 0.000 0.513 134 E N 0.307 120.592 120.200 0.141 0.000 2.212 134 E HA 0.034 4.384 4.350 0.000 0.000 0.268 134 E C -1.365 175.413 176.600 0.297 0.000 0.902 134 E CA -0.918 55.594 56.400 0.186 0.000 0.779 134 E CB 1.062 30.848 29.700 0.142 0.000 1.172 134 E HN 0.076 nan 8.360 nan 0.000 0.409 135 Y N 1.986 122.343 120.300 0.094 0.000 2.895 135 Y HA -0.122 4.428 4.550 0.000 0.000 0.334 135 Y C -0.129 175.819 175.900 0.080 0.000 1.261 135 Y CA 0.843 58.983 58.100 0.067 0.000 1.560 135 Y CB 0.439 38.749 38.460 -0.251 0.000 1.253 135 Y HN 0.302 nan 8.280 nan 0.000 0.582 136 E N 5.441 125.195 120.200 -0.744 0.000 2.165 136 E HA 0.443 4.793 4.350 0.000 0.000 0.266 136 E C 0.180 176.221 176.600 -0.932 0.000 0.889 136 E CA -0.148 55.855 56.400 -0.662 0.000 0.756 136 E CB 1.662 31.062 29.700 -0.499 0.000 1.131 136 E HN 0.848 nan 8.360 nan 0.000 0.411 137 A N 3.238 125.708 122.820 -0.583 0.000 1.933 137 A HA -0.230 4.090 4.320 0.000 0.000 0.218 137 A C 1.855 179.348 177.584 -0.153 0.000 1.175 137 A CA 1.418 53.288 52.037 -0.278 0.000 0.628 137 A CB -0.747 18.252 19.000 -0.001 0.000 0.814 137 A HN 0.787 nan 8.150 nan 0.000 0.444 138 Y N -0.111 120.073 120.300 -0.193 0.000 2.574 138 Y HA 0.161 4.711 4.550 0.000 0.000 0.294 138 Y C 0.804 176.613 175.900 -0.151 0.000 1.142 138 Y CA -0.009 58.008 58.100 -0.137 0.000 1.314 138 Y CB -0.392 37.989 38.460 -0.131 0.000 0.991 138 Y HN 0.125 nan 8.280 nan 0.000 0.555 139 R N 2.632 122.581 120.500 -0.919 0.000 2.349 139 R HA 0.174 4.514 4.340 0.000 0.000 0.299 139 R C -1.657 174.417 176.300 -0.377 0.000 1.027 139 R CA -1.598 54.013 56.100 -0.815 0.000 0.958 139 R CB 0.499 30.286 30.300 -0.855 0.000 1.047 139 R HN 0.124 nan 8.270 nan 0.000 0.468 140 P HA -0.057 nan 4.420 nan 0.000 0.231 140 P C -0.515 176.842 177.300 0.095 0.000 1.168 140 P CA 0.932 63.990 63.100 -0.070 0.000 0.779 140 P CB 0.219 31.910 31.700 -0.014 0.000 0.844 141 F N -2.332 117.648 119.950 0.050 0.000 2.635 141 F HA 0.538 5.065 4.527 0.000 0.000 0.314 141 F C -0.498 175.352 175.800 0.083 0.000 1.119 141 F CA -1.634 56.416 58.000 0.083 0.000 1.000 141 F CB 0.301 39.339 39.000 0.062 0.000 1.278 141 F HN -0.383 nan 8.300 nan 0.000 0.446 142 Q N 1.288 121.309 119.800 0.368 0.000 2.407 142 Q HA 0.237 4.577 4.340 0.000 0.000 0.214 142 Q C -0.856 175.437 176.000 0.488 0.000 1.043 142 Q CA -0.123 55.911 55.803 0.384 0.000 0.983 142 Q CB 0.692 29.654 28.738 0.373 0.000 1.211 142 Q HN 0.933 nan 8.270 nan 0.000 0.564 143 H N -0.122 119.109 119.070 0.268 0.000 2.806 143 H HA 0.269 4.825 4.556 0.000 0.000 0.218 143 H C -0.830 174.378 175.328 -0.200 0.000 1.392 143 H CA -0.036 56.118 56.048 0.176 0.000 1.358 143 H CB -0.796 29.157 29.762 0.318 0.000 1.944 143 H HN 0.417 nan 8.280 nan 0.000 0.530 144 L N 1.619 122.598 121.223 -0.408 0.000 2.855 144 L HA 0.117 4.457 4.340 0.000 0.000 0.245 144 L C 1.677 178.153 176.870 -0.656 0.000 1.276 144 L CA 0.202 54.613 54.840 -0.714 0.000 1.118 144 L CB -0.067 41.490 42.059 -0.837 0.000 1.444 144 L HN 0.514 nan 8.230 nan 0.000 0.440 145 E N 0.578 120.510 120.200 -0.446 0.000 2.085 145 E HA -0.233 4.117 4.350 0.000 0.000 0.194 145 E C 1.717 178.274 176.600 -0.071 0.000 0.994 145 E CA 1.186 57.498 56.400 -0.145 0.000 0.801 145 E CB 0.071 29.737 29.700 -0.057 0.000 0.743 145 E HN 0.519 nan 8.360 nan 0.000 0.453 146 K N 0.384 120.703 120.400 -0.136 0.000 2.280 146 K HA -0.145 4.175 4.320 0.000 0.000 0.202 146 K C 2.187 178.728 176.600 -0.098 0.000 1.047 146 K CA 0.723 56.974 56.287 -0.060 0.000 0.942 146 K CB -0.038 32.438 32.500 -0.039 0.000 0.739 146 K HN -0.008 nan 8.250 nan 0.000 0.457 147 R N -0.076 120.275 120.500 -0.248 0.000 2.090 147 R HA -0.020 4.320 4.340 0.000 0.000 0.219 147 R C 1.423 177.651 176.300 -0.121 0.000 1.100 147 R CA 0.878 56.832 56.100 -0.242 0.000 0.991 147 R CB 0.126 30.162 30.300 -0.440 0.000 0.893 147 R HN 0.274 nan 8.270 nan 0.000 0.443 148 Y N -1.051 119.112 120.300 -0.228 0.000 2.511 148 Y HA 0.181 4.731 4.550 0.000 0.000 0.279 148 Y C -0.129 175.389 175.900 -0.638 0.000 1.157 148 Y CA -0.593 57.253 58.100 -0.424 0.000 1.300 148 Y CB 0.484 38.611 38.460 -0.554 0.000 1.052 148 Y HN -0.087 nan 8.280 nan 0.000 0.529 149 F N 0.030 120.069 119.950 0.149 0.000 2.626 149 F HA 0.315 4.842 4.527 0.000 0.000 0.311 149 F C -0.476 175.314 175.800 -0.017 0.000 1.088 149 F CA -1.515 56.527 58.000 0.070 0.000 0.949 149 F CB 1.686 40.732 39.000 0.077 0.000 1.322 149 F HN -0.203 nan 8.300 nan 0.000 0.461 150 E N 0.767 121.044 120.200 0.129 0.000 2.227 150 E HA 0.587 4.937 4.350 0.000 0.000 0.268 150 E C -3.034 173.629 176.600 0.105 0.000 0.907 150 E CA -2.535 53.884 56.400 0.032 0.000 0.786 150 E CB 1.782 31.421 29.700 -0.101 0.000 1.191 150 E HN 0.101 nan 8.360 nan 0.000 0.411 151 P HA 0.029 nan 4.420 nan 0.000 0.264 151 P C 0.136 177.482 177.300 0.076 0.000 1.183 151 P CA 0.381 63.495 63.100 0.022 0.000 0.763 151 P CB 0.531 32.204 31.700 -0.045 0.000 0.807 152 G N 2.592 111.363 108.800 -0.048 0.000 2.670 152 G HA2 0.040 4.000 3.960 0.000 0.000 0.233 152 G HA3 0.040 4.000 3.960 0.000 0.000 0.233 152 G C 0.273 175.077 174.900 -0.161 0.000 1.251 152 G CA -0.264 44.727 45.100 -0.181 0.000 0.849 152 G HN 0.624 nan 8.290 nan 0.000 0.588 153 D N 0.399 120.667 120.400 -0.219 0.000 2.571 153 D HA 0.053 4.693 4.640 0.000 0.000 0.239 153 D C 1.141 177.342 176.300 -0.166 0.000 1.267 153 D CA -0.166 53.755 54.000 -0.133 0.000 0.823 153 D CB -0.020 40.766 40.800 -0.023 0.000 1.056 153 D HN 0.337 nan 8.370 nan 0.000 0.494 154 L N -0.265 120.828 121.223 -0.216 0.000 2.858 154 L HA 0.413 4.753 4.340 0.000 0.000 0.251 154 L C 1.297 178.104 176.870 -0.105 0.000 1.149 154 L CA 0.073 54.835 54.840 -0.130 0.000 0.955 154 L CB 0.434 42.433 42.059 -0.099 0.000 1.289 154 L HN 0.259 nan 8.230 nan 0.000 0.542 155 G N 0.982 109.660 108.800 -0.204 0.000 2.601 155 G HA2 -0.315 3.645 3.960 0.000 0.000 0.252 155 G HA3 -0.315 3.645 3.960 0.000 0.000 0.252 155 G C -0.428 174.288 174.900 -0.306 0.000 1.294 155 G CA -0.259 44.673 45.100 -0.280 0.000 0.912 155 G HN 0.090 nan 8.290 nan 0.000 0.574 156 F N 2.815 122.813 119.950 0.081 0.000 2.334 156 F HA 0.428 4.955 4.527 0.000 0.000 0.343 156 F C -1.295 174.459 175.800 -0.077 0.000 1.136 156 F CA -1.259 56.742 58.000 0.000 0.000 1.237 156 F CB 1.383 40.360 39.000 -0.039 0.000 1.525 156 F HN 0.288 nan 8.300 nan 0.000 0.528 157 P HA 0.197 nan 4.420 nan 0.000 0.274 157 P C -0.630 176.493 177.300 -0.295 0.000 1.237 157 P CA -0.147 62.826 63.100 -0.211 0.000 0.793 157 P CB 2.473 33.952 31.700 -0.367 0.000 0.977 158 V N 2.490 122.160 119.914 -0.407 0.000 2.483 158 V HA 0.327 4.447 4.120 0.000 0.000 0.297 158 V C -0.598 175.274 176.094 -0.369 0.000 1.027 158 V CA -0.404 61.736 62.300 -0.266 0.000 0.855 158 V CB 0.960 32.712 31.823 -0.118 0.000 0.995 158 V HN 0.435 nan 8.190 nan 0.000 0.424 159 Y N 1.218 121.504 120.300 -0.023 0.000 2.528 159 Y HA 0.562 5.112 4.550 0.000 0.000 0.335 159 Y C 0.159 176.036 175.900 -0.039 0.000 1.093 159 Y CA -1.189 56.898 58.100 -0.023 0.000 1.134 159 Y CB 1.163 39.612 38.460 -0.018 0.000 1.253 159 Y HN 0.498 nan 8.280 nan 0.000 0.478 160 D N 1.407 121.897 120.400 0.150 0.000 2.295 160 D HA 0.379 5.019 4.640 0.000 0.000 0.248 160 D C -1.065 175.260 176.300 0.041 0.000 1.154 160 D CA 0.078 54.114 54.000 0.060 0.000 0.857 160 D CB 1.414 42.241 40.800 0.045 0.000 1.117 160 D HN 0.159 nan 8.370 nan 0.000 0.468 161 V N 3.544 123.450 119.914 -0.014 0.000 2.398 161 V HA 0.112 4.232 4.120 0.000 0.000 0.282 161 V C -0.458 175.604 176.094 -0.052 0.000 1.014 161 V CA -0.895 61.378 62.300 -0.045 0.000 0.838 161 V CB 1.371 33.118 31.823 -0.127 0.000 1.018 161 V HN 0.552 nan 8.190 nan 0.000 0.432 162 D N 4.731 125.120 120.400 -0.018 0.000 2.697 162 D HA -0.257 4.383 4.640 0.000 0.000 0.235 162 D C 1.101 177.386 176.300 -0.025 0.000 1.167 162 D CA 1.210 55.203 54.000 -0.012 0.000 0.656 162 D CB -0.642 40.159 40.800 0.001 0.000 1.025 162 D HN 1.504 nan 8.370 nan 0.000 0.419 163 A N -1.989 120.820 122.820 -0.019 0.000 2.860 163 A HA -0.032 4.289 4.320 0.000 0.000 0.267 163 A C 0.686 178.251 177.584 -0.032 0.000 1.421 163 A CA 1.677 53.703 52.037 -0.018 0.000 0.831 163 A CB -1.554 17.438 19.000 -0.014 0.000 1.041 163 A HN 1.588 nan 8.150 nan 0.000 0.623 164 A N -0.061 122.729 122.820 -0.050 0.000 2.359 164 A HA 0.650 4.970 4.320 0.000 0.000 0.303 164 A C -0.121 177.429 177.584 -0.058 0.000 1.066 164 A CA -0.694 51.302 52.037 -0.068 0.000 0.730 164 A CB 0.870 19.792 19.000 -0.129 0.000 1.211 164 A HN 0.322 nan 8.150 nan 0.000 0.439 165 K N 2.997 123.379 120.400 -0.030 0.000 2.338 165 K HA 0.353 4.673 4.320 0.000 0.000 0.290 165 K C -0.577 176.005 176.600 -0.030 0.000 1.069 165 K CA 0.536 56.813 56.287 -0.017 0.000 0.941 165 K CB 0.420 32.918 32.500 -0.003 0.000 1.023 165 K HN 0.758 nan 8.250 nan 0.000 0.477 166 M N 1.301 120.879 119.600 -0.036 0.000 2.383 166 M HA 0.402 4.882 4.480 0.000 0.000 0.325 166 M C 0.479 176.774 176.300 -0.008 0.000 1.092 166 M CA -0.680 54.584 55.300 -0.059 0.000 0.961 166 M CB 2.369 34.871 32.600 -0.163 0.000 1.672 166 M HN 0.609 nan 8.290 nan 0.000 0.438 167 G N 2.868 111.646 108.800 -0.038 0.000 2.473 167 G HA2 0.848 4.808 3.960 0.000 0.000 0.321 167 G HA3 0.848 4.808 3.960 0.000 0.000 0.321 167 G C -1.188 173.648 174.900 -0.106 0.000 1.200 167 G CA -0.704 44.362 45.100 -0.056 0.000 0.963 167 G HN 0.618 nan 8.290 nan 0.000 0.483 168 M N 0.757 120.254 119.600 -0.172 0.000 2.465 168 M HA 0.567 5.047 4.480 0.000 0.000 0.316 168 M C -1.093 174.912 176.300 -0.491 0.000 1.121 168 M CA -0.680 54.447 55.300 -0.290 0.000 0.934 168 M CB 2.383 34.903 32.600 -0.133 0.000 1.692 168 M HN 0.605 nan 8.290 nan 0.000 0.444 169 F N 0.981 120.751 119.950 -0.301 0.000 2.620 169 F HA 0.898 5.425 4.527 0.000 0.000 0.320 169 F C -1.653 174.213 175.800 0.110 0.000 1.069 169 F CA -1.333 56.549 58.000 -0.197 0.000 0.953 169 F CB 1.124 39.972 39.000 -0.252 0.000 1.322 169 F HN 0.428 nan 8.300 nan 0.000 0.479 170 I N 2.580 123.518 120.570 0.614 0.000 2.468 170 I HA 0.547 4.717 4.170 0.000 0.000 0.285 170 I C 0.603 177.050 176.117 0.550 0.000 1.039 170 I CA -0.565 61.017 61.300 0.471 0.000 1.074 170 I CB 1.393 39.596 38.000 0.339 0.000 1.228 170 I HN 1.186 nan 8.210 nan 0.000 0.436 171 A N 6.061 129.225 122.820 0.573 0.000 5.172 171 A HA -0.381 3.939 4.320 0.000 0.000 0.351 171 A C 1.916 179.731 177.584 0.385 0.000 1.659 171 A CA 2.291 54.620 52.037 0.486 0.000 0.696 171 A CB -1.443 17.783 19.000 0.377 0.000 1.492 171 A HN 0.902 nan 8.150 nan 0.000 0.407 172 N N -0.078 118.833 118.700 0.351 0.000 2.247 172 N HA -0.243 4.498 4.740 0.000 0.000 0.189 172 N C 1.183 176.937 175.510 0.407 0.000 1.009 172 N CA 2.068 55.323 53.050 0.341 0.000 0.872 172 N CB -0.502 38.229 38.487 0.407 0.000 0.980 172 N HN 0.628 nan 8.380 nan 0.000 0.436 173 D N 0.925 121.604 120.400 0.465 0.000 2.158 173 D HA -0.216 4.424 4.640 0.000 0.000 0.197 173 D C 2.021 178.466 176.300 0.242 0.000 0.995 173 D CA 0.958 55.250 54.000 0.486 0.000 0.846 173 D CB -0.316 40.813 40.800 0.549 0.000 0.941 173 D HN 0.632 nan 8.370 nan 0.000 0.456 174 R N 0.994 121.491 120.500 -0.006 0.000 2.211 174 R HA -0.079 4.261 4.340 0.000 0.000 0.240 174 R C 1.705 178.076 176.300 0.119 0.000 1.144 174 R CA 1.019 57.025 56.100 -0.157 0.000 0.992 174 R CB -0.366 29.638 30.300 -0.494 0.000 0.869 174 R HN 0.150 nan 8.270 nan 0.000 0.462 175 R N -0.361 120.114 120.500 -0.042 0.000 2.275 175 R HA 0.038 4.378 4.340 0.000 0.000 0.199 175 R C -0.342 175.663 176.300 -0.492 0.000 0.989 175 R CA 0.417 56.335 56.100 -0.303 0.000 1.016 175 R CB 0.106 30.150 30.300 -0.426 0.000 0.918 175 R HN 0.183 nan 8.270 nan 0.000 0.473 176 W N 2.118 123.346 121.300 -0.120 0.000 2.314 176 W HA 0.271 4.931 4.660 0.000 0.000 0.310 176 W C -1.544 174.944 176.519 -0.052 0.000 1.075 176 W CA -2.493 54.744 57.345 -0.180 0.000 1.253 176 W CB 0.982 30.166 29.460 -0.459 0.000 1.238 176 W HN -0.140 nan 8.180 nan 0.000 0.440 177 P HA -0.217 nan 4.420 nan 0.000 0.219 177 P C 0.761 178.081 177.300 0.033 0.000 1.146 177 P CA 1.709 64.806 63.100 -0.005 0.000 0.808 177 P CB 0.545 32.171 31.700 -0.123 0.000 0.779 178 E N 0.507 120.736 120.200 0.049 0.000 2.077 178 E HA -0.126 4.224 4.350 0.000 0.000 0.193 178 E C 2.332 178.789 176.600 -0.238 0.000 0.989 178 E CA 1.624 58.001 56.400 -0.038 0.000 0.800 178 E CB -1.042 28.686 29.700 0.047 0.000 0.746 178 E HN 0.214 nan 8.360 nan 0.000 0.452 179 A N 0.188 122.818 122.820 -0.317 0.000 1.858 179 A HA -0.179 4.141 4.320 0.000 0.000 0.216 179 A C 1.881 179.191 177.584 -0.457 0.000 1.190 179 A CA 1.446 52.984 52.037 -0.833 0.000 0.617 179 A CB -1.137 17.592 19.000 -0.451 0.000 0.827 179 A HN 0.372 nan 8.150 nan 0.000 0.443 180 W N -0.582 120.560 121.300 -0.265 0.000 2.335 180 W HA -0.141 4.519 4.660 0.000 0.000 0.311 180 W C 2.514 178.944 176.519 -0.148 0.000 1.213 180 W CA 1.799 59.042 57.345 -0.170 0.000 1.274 180 W CB -0.332 29.033 29.460 -0.158 0.000 1.148 180 W HN 0.265 nan 8.180 nan 0.000 0.498 181 R N 0.579 121.115 120.500 0.061 0.000 2.081 181 R HA -0.128 4.212 4.340 0.000 0.000 0.235 181 R C 1.930 178.217 176.300 -0.022 0.000 1.131 181 R CA 1.772 57.860 56.100 -0.020 0.000 0.960 181 R CB -1.186 29.039 30.300 -0.124 0.000 0.856 181 R HN 0.089 nan 8.270 nan 0.000 0.436 182 V N 0.638 120.502 119.914 -0.082 0.000 2.287 182 V HA -0.310 3.810 4.120 0.000 0.000 0.248 182 V C 2.330 178.432 176.094 0.014 0.000 1.053 182 V CA 2.335 64.617 62.300 -0.030 0.000 1.027 182 V CB -0.417 31.384 31.823 -0.036 0.000 0.646 182 V HN 0.367 nan 8.190 nan 0.000 0.447 183 M N -0.163 119.425 119.600 -0.020 0.000 2.254 183 M HA -0.028 4.452 4.480 0.000 0.000 0.265 183 M C 2.232 178.562 176.300 0.051 0.000 1.066 183 M CA 1.727 57.029 55.300 0.003 0.000 1.123 183 M CB -0.741 31.828 32.600 -0.052 0.000 1.388 183 M HN 0.495 nan 8.290 nan 0.000 0.425 184 G N 0.630 109.491 108.800 0.101 0.000 2.418 184 G HA2 -0.161 3.799 3.960 0.000 0.000 0.217 184 G HA3 -0.161 3.799 3.960 0.000 0.000 0.217 184 G C 1.474 176.510 174.900 0.227 0.000 1.158 184 G CA 0.482 45.689 45.100 0.178 0.000 0.771 184 G HN 0.338 nan 8.290 nan 0.000 0.545 185 L N -0.243 121.120 121.223 0.233 0.000 2.191 185 L HA 0.006 4.346 4.340 0.000 0.000 0.212 185 L C 2.877 179.824 176.870 0.128 0.000 1.103 185 L CA 0.691 55.672 54.840 0.234 0.000 0.769 185 L CB -0.165 41.973 42.059 0.132 0.000 0.908 185 L HN 0.143 nan 8.230 nan 0.000 0.438 186 R N -0.072 120.474 120.500 0.077 0.000 2.313 186 R HA 0.077 4.417 4.340 0.000 0.000 0.199 186 R C 1.179 177.491 176.300 0.020 0.000 0.958 186 R CA 0.596 56.716 56.100 0.034 0.000 1.047 186 R CB 0.097 30.399 30.300 0.004 0.000 0.955 186 R HN 0.444 nan 8.270 nan 0.000 0.481 187 G N 0.634 109.453 108.800 0.031 0.000 2.132 187 G HA2 -0.300 3.661 3.960 0.000 0.000 0.234 187 G HA3 -0.300 3.661 3.960 0.000 0.000 0.234 187 G C 0.201 175.107 174.900 0.010 0.000 0.989 187 G CA -0.026 45.078 45.100 0.006 0.000 0.676 187 G HN 0.490 nan 8.290 nan 0.000 0.522 188 A N -0.336 122.497 122.820 0.021 0.000 2.546 188 A HA 0.548 4.868 4.320 0.000 0.000 0.243 188 A C 1.083 178.701 177.584 0.057 0.000 1.063 188 A CA 1.338 53.390 52.037 0.026 0.000 0.757 188 A CB 0.197 19.210 19.000 0.022 0.000 0.991 188 A HN 0.585 nan 8.150 nan 0.000 0.503 189 E N 1.426 121.665 120.200 0.066 0.000 2.307 189 E HA 0.214 4.564 4.350 0.000 0.000 0.195 189 E C -0.349 176.376 176.600 0.210 0.000 0.975 189 E CA 0.500 56.980 56.400 0.134 0.000 0.878 189 E CB 0.336 30.104 29.700 0.113 0.000 0.845 189 E HN 0.733 nan 8.360 nan 0.000 0.488 190 I N 1.645 122.284 120.570 0.116 0.000 2.499 190 I HA 0.351 4.521 4.170 0.000 0.000 0.288 190 I C -0.900 175.253 176.117 0.061 0.000 1.048 190 I CA -0.638 60.735 61.300 0.122 0.000 1.062 190 I CB 2.181 40.175 38.000 -0.009 0.000 1.238 190 I HN -0.113 nan 8.210 nan 0.000 0.426 191 I N 6.404 127.040 120.570 0.110 0.000 2.410 191 I HA 0.450 4.620 4.170 0.000 0.000 0.286 191 I C -0.395 175.775 176.117 0.087 0.000 1.009 191 I CA -0.423 60.888 61.300 0.019 0.000 1.111 191 I CB 1.450 39.392 38.000 -0.097 0.000 1.262 191 I HN 0.692 nan 8.210 nan 0.000 0.443 192 C N 3.240 122.499 119.300 -0.069 0.000 3.236 192 C HA 1.072 5.532 4.460 0.000 0.000 0.312 192 C C 0.009 174.456 174.990 -0.904 0.000 1.374 192 C CA -0.459 58.433 59.018 -0.210 0.000 1.455 192 C CB 1.133 28.848 27.740 -0.042 0.000 1.834 192 C HN 1.001 nan 8.230 nan 0.000 0.460 193 G N -0.513 107.687 108.800 -0.999 0.000 2.342 193 G HA2 0.731 4.691 3.960 0.000 0.000 0.297 193 G HA3 0.731 4.691 3.960 0.000 0.000 0.297 193 G C -0.759 174.001 174.900 -0.234 0.000 1.313 193 G CA 0.158 44.696 45.100 -0.936 0.000 0.830 193 G HN 1.783 nan 8.290 nan 0.000 0.506 194 G N -1.793 107.009 108.800 0.004 0.000 3.013 194 G HA2 0.980 4.940 3.960 0.000 0.000 0.278 194 G HA3 0.980 4.940 3.960 0.000 0.000 0.278 194 G C -1.196 173.923 174.900 0.366 0.000 1.353 194 G CA -0.313 44.890 45.100 0.173 0.000 1.043 194 G HN 1.848 nan 8.290 nan 0.000 0.523 195 Y N -2.497 117.889 120.300 0.143 0.000 2.662 195 Y HA 0.598 5.148 4.550 0.000 0.000 0.334 195 Y C -1.429 174.464 175.900 -0.012 0.000 1.185 195 Y CA -1.573 56.591 58.100 0.106 0.000 1.074 195 Y CB 1.146 39.686 38.460 0.132 0.000 1.330 195 Y HN 0.367 nan 8.280 nan 0.000 0.458 196 N N 1.746 120.490 118.700 0.073 0.000 2.617 196 N HA 0.318 5.059 4.740 0.000 0.000 0.263 196 N C -1.566 173.827 175.510 -0.194 0.000 1.074 196 N CA -0.484 52.429 53.050 -0.229 0.000 0.841 196 N CB 2.090 40.166 38.487 -0.685 0.000 1.221 196 N HN 0.721 nan 8.380 nan 0.000 0.529 197 T N 2.442 116.979 114.554 -0.029 0.000 2.977 197 T HA 0.340 4.690 4.350 0.000 0.000 0.346 197 T C -2.574 172.067 174.700 -0.099 0.000 1.140 197 T CA -1.282 60.784 62.100 -0.056 0.000 1.040 197 T CB 1.678 70.540 68.868 -0.009 0.000 1.046 197 T HN 0.108 nan 8.240 nan 0.000 0.494 198 P HA 0.088 nan 4.420 nan 0.000 0.266 198 P C 1.177 178.487 177.300 0.016 0.000 1.195 198 P CA -0.145 62.886 63.100 -0.116 0.000 0.768 198 P CB 0.421 32.047 31.700 -0.123 0.000 0.838 199 T N -1.396 113.186 114.554 0.047 0.000 3.160 199 T HA -0.040 4.311 4.350 0.000 0.000 0.257 199 T C 0.417 175.230 174.700 0.190 0.000 1.147 199 T CA 0.681 62.835 62.100 0.090 0.000 1.064 199 T CB -0.769 68.136 68.868 0.062 0.000 0.949 199 T HN 0.437 nan 8.240 nan 0.000 0.526 200 H N 0.993 120.148 119.070 0.142 0.000 2.529 200 H HA 0.630 5.186 4.556 0.000 0.000 0.348 200 H C -1.321 174.125 175.328 0.197 0.000 1.079 200 H CA -1.316 54.843 56.048 0.184 0.000 1.198 200 H CB 1.259 31.173 29.762 0.253 0.000 1.521 200 H HN 0.102 nan 8.280 nan 0.000 0.514 201 N N 5.881 124.325 118.700 -0.427 0.000 2.569 201 N HA 0.292 5.032 4.740 0.000 0.000 0.254 201 N C -2.235 172.934 175.510 -0.569 0.000 1.004 201 N CA -2.194 50.641 53.050 -0.359 0.000 0.904 201 N CB 1.781 40.214 38.487 -0.090 0.000 1.165 201 N HN 0.367 nan 8.380 nan 0.000 0.513 202 P HA -0.132 nan 4.420 nan 0.000 0.216 202 P C -1.462 175.825 177.300 -0.022 0.000 1.157 202 P CA 1.550 64.417 63.100 -0.389 0.000 0.880 202 P CB -0.390 30.998 31.700 -0.520 0.000 0.791 203 P HA -0.069 nan 4.420 nan 0.000 0.215 203 P C 0.131 177.407 177.300 -0.041 0.000 1.157 203 P CA 1.376 64.517 63.100 0.069 0.000 0.863 203 P CB -0.029 31.705 31.700 0.056 0.000 0.787 204 V N 0.711 120.570 119.914 -0.092 0.000 2.384 204 V HA 0.154 4.274 4.120 0.000 0.000 0.257 204 V C -1.591 174.417 176.094 -0.143 0.000 0.969 204 V CA -1.053 61.139 62.300 -0.181 0.000 0.910 204 V CB 1.021 32.647 31.823 -0.329 0.000 1.150 204 V HN 0.113 nan 8.190 nan 0.000 0.481 205 P HA -0.213 nan 4.420 nan 0.000 0.221 205 P C 1.293 178.659 177.300 0.110 0.000 1.145 205 P CA 1.105 64.235 63.100 0.049 0.000 0.795 205 P CB 0.341 32.123 31.700 0.137 0.000 0.775 206 Q N -0.467 119.360 119.800 0.045 0.000 2.515 206 Q HA -0.136 4.205 4.340 0.000 0.000 0.212 206 Q C 0.764 176.963 176.000 0.333 0.000 0.970 206 Q CA 1.111 57.005 55.803 0.152 0.000 0.941 206 Q CB -1.181 27.605 28.738 0.079 0.000 0.998 206 Q HN 0.547 nan 8.270 nan 0.000 0.518 207 H N -0.413 118.725 119.070 0.114 0.000 2.755 207 H HA 0.104 4.660 4.556 0.000 0.000 0.273 207 H C 0.551 175.868 175.328 -0.018 0.000 1.055 207 H CA -0.380 55.674 56.048 0.010 0.000 1.191 207 H CB 0.819 30.629 29.762 0.081 0.000 1.536 207 H HN 0.185 nan 8.280 nan 0.000 0.529 208 D N 0.969 121.507 120.400 0.231 0.000 2.133 208 D HA -0.191 4.449 4.640 0.000 0.000 0.195 208 D C 1.987 178.379 176.300 0.155 0.000 0.997 208 D CA 1.348 55.470 54.000 0.204 0.000 0.840 208 D CB -0.343 40.616 40.800 0.265 0.000 0.947 208 D HN 0.692 nan 8.370 nan 0.000 0.452 209 H N -0.277 118.833 119.070 0.068 0.000 2.563 209 H HA 0.074 4.631 4.556 0.000 0.000 0.272 209 H C 1.420 176.745 175.328 -0.006 0.000 1.005 209 H CA 0.307 56.372 56.048 0.028 0.000 1.171 209 H CB -0.494 29.275 29.762 0.012 0.000 1.351 209 H HN 0.208 nan 8.280 nan 0.000 0.602 210 L N 0.462 121.470 121.223 -0.358 0.000 2.959 210 L HA 0.130 4.470 4.340 0.000 0.000 0.259 210 L C 1.522 178.267 176.870 -0.208 0.000 1.185 210 L CA -0.024 54.582 54.840 -0.390 0.000 0.998 210 L CB 0.425 42.053 42.059 -0.719 0.000 1.337 210 L HN 0.075 nan 8.230 nan 0.000 0.555 211 T N -0.608 113.920 114.554 -0.044 0.000 2.684 211 T HA -0.230 4.120 4.350 0.000 0.000 0.267 211 T C 2.077 176.830 174.700 0.088 0.000 1.036 211 T CA 2.159 64.284 62.100 0.042 0.000 1.148 211 T CB -0.006 68.896 68.868 0.057 0.000 0.863 211 T HN 0.318 nan 8.240 nan 0.000 0.436 212 S N 0.498 116.273 115.700 0.125 0.000 2.348 212 S HA -0.113 4.357 4.470 0.000 0.000 0.221 212 S C 1.790 176.515 174.600 0.208 0.000 1.033 212 S CA 1.186 59.538 58.200 0.253 0.000 1.010 212 S CB -0.667 62.743 63.200 0.349 0.000 0.891 212 S HN 0.417 nan 8.310 nan 0.000 0.442 213 F N 2.165 122.100 119.950 -0.026 0.000 2.063 213 F HA -0.209 4.318 4.527 0.000 0.000 0.298 213 F C 2.105 177.875 175.800 -0.051 0.000 1.109 213 F CA 2.547 60.489 58.000 -0.096 0.000 1.212 213 F CB -1.168 37.700 39.000 -0.219 0.000 0.973 213 F HN 0.443 nan 8.300 nan 0.000 0.480 214 H N -2.644 116.293 119.070 -0.223 0.000 2.387 214 H HA -0.198 4.358 4.556 0.000 0.000 0.299 214 H C 2.142 177.304 175.328 -0.276 0.000 1.090 214 H CA 1.194 57.026 56.048 -0.360 0.000 1.332 214 H CB -0.275 29.380 29.762 -0.178 0.000 1.386 214 H HN 0.471 nan 8.280 nan 0.000 0.516 215 H N 0.952 119.957 119.070 -0.107 0.000 2.299 215 H HA -0.081 4.475 4.556 0.000 0.000 0.302 215 H C 2.110 177.329 175.328 -0.182 0.000 1.078 215 H CA 1.591 57.540 56.048 -0.165 0.000 1.323 215 H CB -0.424 29.246 29.762 -0.154 0.000 1.381 215 H HN 0.202 nan 8.280 nan 0.000 0.498 216 L N -0.317 120.656 121.223 -0.417 0.000 2.141 216 L HA -0.095 4.246 4.340 0.000 0.000 0.209 216 L C 2.498 179.133 176.870 -0.391 0.000 1.094 216 L CA 0.808 55.381 54.840 -0.445 0.000 0.763 216 L CB -0.446 41.465 42.059 -0.248 0.000 0.908 216 L HN 0.299 nan 8.230 nan 0.000 0.437 217 L N -0.441 120.512 121.223 -0.450 0.000 2.046 217 L HA -0.181 4.159 4.340 0.000 0.000 0.208 217 L C 2.555 179.170 176.870 -0.426 0.000 1.077 217 L CA 1.803 56.348 54.840 -0.492 0.000 0.747 217 L CB -0.481 41.133 42.059 -0.743 0.000 0.896 217 L HN 0.076 nan 8.230 nan 0.000 0.432 218 S N -0.816 114.639 115.700 -0.408 0.000 2.383 218 S HA -0.126 4.344 4.470 0.000 0.000 0.227 218 S C 1.888 176.200 174.600 -0.480 0.000 1.026 218 S CA 1.566 59.522 58.200 -0.408 0.000 0.981 218 S CB -0.251 62.775 63.200 -0.290 0.000 0.818 218 S HN 0.379 nan 8.310 nan 0.000 0.472 219 M N 1.502 120.880 119.600 -0.371 0.000 2.099 219 M HA -0.028 4.452 4.480 0.000 0.000 0.262 219 M C 2.209 178.297 176.300 -0.354 0.000 1.067 219 M CA 1.385 56.530 55.300 -0.258 0.000 1.124 219 M CB -1.504 30.997 32.600 -0.166 0.000 1.353 219 M HN 0.351 nan 8.290 nan 0.000 0.410 220 Q N -0.048 119.564 119.800 -0.312 0.000 2.020 220 Q HA -0.079 4.261 4.340 0.000 0.000 0.202 220 Q C 2.248 178.085 176.000 -0.271 0.000 0.982 220 Q CA 1.799 57.455 55.803 -0.245 0.000 0.838 220 Q CB -0.344 28.267 28.738 -0.212 0.000 0.899 220 Q HN 0.568 nan 8.270 nan 0.000 0.423 221 A N 0.963 123.578 122.820 -0.342 0.000 1.933 221 A HA -0.123 4.197 4.320 0.000 0.000 0.218 221 A C 2.262 179.545 177.584 -0.502 0.000 1.175 221 A CA 1.677 53.533 52.037 -0.302 0.000 0.628 221 A CB -1.187 17.617 19.000 -0.328 0.000 0.814 221 A HN 0.491 nan 8.150 nan 0.000 0.444 222 G N -0.909 107.281 108.800 -1.016 0.000 2.421 222 G HA2 -0.140 3.820 3.960 0.000 0.000 0.216 222 G HA3 -0.140 3.820 3.960 0.000 0.000 0.216 222 G C 1.865 176.268 174.900 -0.828 0.000 1.171 222 G CA 1.272 45.344 45.100 -1.713 0.000 0.775 222 G HN 0.470 nan 8.290 nan 0.000 0.543 223 S N -0.276 115.096 115.700 -0.546 0.000 2.351 223 S HA -0.157 4.313 4.470 0.000 0.000 0.220 223 S C 1.987 176.583 174.600 -0.007 0.000 1.035 223 S CA 1.429 59.597 58.200 -0.054 0.000 1.031 223 S CB -0.502 62.694 63.200 -0.007 0.000 0.928 223 S HN 0.492 nan 8.310 nan 0.000 0.433 224 Y N 2.403 122.621 120.300 -0.137 0.000 2.053 224 Y HA -0.228 4.322 4.550 0.000 0.000 0.277 224 Y C 2.241 178.241 175.900 0.166 0.000 1.159 224 Y CA 1.936 60.029 58.100 -0.011 0.000 1.125 224 Y CB -0.874 37.566 38.460 -0.034 0.000 0.969 224 Y HN 0.327 nan 8.280 nan 0.000 0.492 225 Q N -0.406 119.220 119.800 -0.290 0.000 2.437 225 Q HA -0.106 4.234 4.340 0.000 0.000 0.210 225 Q C 0.916 176.640 176.000 -0.459 0.000 0.972 225 Q CA 1.010 56.427 55.803 -0.644 0.000 0.903 225 Q CB -0.063 28.342 28.738 -0.555 0.000 0.967 225 Q HN 0.572 nan 8.270 nan 0.000 0.486 226 N N -0.742 117.889 118.700 -0.115 0.000 2.171 226 N HA 0.071 4.811 4.740 0.000 0.000 0.212 226 N C 0.273 175.812 175.510 0.048 0.000 1.184 226 N CA 0.646 53.733 53.050 0.062 0.000 0.888 226 N CB 1.539 40.123 38.487 0.162 0.000 1.038 226 N HN 0.244 nan 8.380 nan 0.000 0.517 227 G N 1.471 110.305 108.800 0.057 0.000 2.356 227 G HA2 -0.202 3.758 3.960 0.000 0.000 0.296 227 G HA3 -0.202 3.758 3.960 0.000 0.000 0.296 227 G C -0.051 174.847 174.900 -0.002 0.000 1.022 227 G CA 0.668 45.782 45.100 0.025 0.000 0.961 227 G HN 0.537 nan 8.290 nan 0.000 0.510 228 A N -0.887 121.957 122.820 0.040 0.000 2.374 228 A HA 0.769 5.089 4.320 0.000 0.000 0.317 228 A C -0.084 177.564 177.584 0.107 0.000 1.094 228 A CA -0.877 51.224 52.037 0.106 0.000 0.765 228 A CB 1.106 20.229 19.000 0.206 0.000 1.268 228 A HN 0.552 nan 8.150 nan 0.000 0.438 229 W N 1.319 122.687 121.300 0.114 0.000 2.126 229 W HA 0.466 5.126 4.660 0.000 0.000 0.346 229 W C 0.937 177.558 176.519 0.169 0.000 1.279 229 W CA 1.270 58.683 57.345 0.114 0.000 1.259 229 W CB 1.043 30.544 29.460 0.068 0.000 1.133 229 W HN 0.925 nan 8.180 nan 0.000 0.592 230 S N 0.631 116.598 115.700 0.445 0.000 2.625 230 S HA 0.929 5.399 4.470 0.000 0.000 0.271 230 S C -1.109 173.710 174.600 0.364 0.000 1.161 230 S CA -0.841 57.608 58.200 0.415 0.000 0.820 230 S CB 1.883 65.428 63.200 0.575 0.000 1.137 230 S HN 1.161 nan 8.310 nan 0.000 0.470 231 A N 0.050 123.091 122.820 0.369 0.000 2.577 231 A HA 0.898 5.218 4.320 0.000 0.000 0.297 231 A C -0.879 176.947 177.584 0.404 0.000 1.060 231 A CA -0.315 51.915 52.037 0.322 0.000 0.697 231 A CB 0.989 20.125 19.000 0.226 0.000 1.281 231 A HN 2.151 nan 8.150 nan 0.000 0.402 232 A N 0.925 124.016 122.820 0.452 0.000 2.353 232 A HA 0.838 5.159 4.320 0.000 0.000 0.299 232 A C -0.147 177.752 177.584 0.527 0.000 1.089 232 A CA 0.156 52.572 52.037 0.632 0.000 0.736 232 A CB 1.074 20.578 19.000 0.841 0.000 1.195 232 A HN 2.409 nan 8.150 nan 0.000 0.447 233 A N 2.171 125.179 122.820 0.315 0.000 2.256 233 A HA 0.729 5.049 4.320 0.000 0.000 0.317 233 A C 0.499 177.883 177.584 -0.334 0.000 1.318 233 A CA 0.166 52.246 52.037 0.073 0.000 0.894 233 A CB 0.323 19.364 19.000 0.068 0.000 1.165 233 A HN 1.598 nan 8.150 nan 0.000 0.525 234 G N 0.937 109.306 108.800 -0.717 0.000 2.461 234 G HA2 0.531 4.491 3.960 0.000 0.000 0.329 234 G HA3 0.531 4.491 3.960 0.000 0.000 0.329 234 G C -0.430 174.163 174.900 -0.511 0.000 1.170 234 G CA -0.718 43.547 45.100 -1.391 0.000 0.935 234 G HN 0.767 nan 8.290 nan 0.000 0.492 235 K N 0.307 120.472 120.400 -0.393 0.000 2.316 235 K HA 0.653 4.973 4.320 0.000 0.000 0.267 235 K C 0.033 176.536 176.600 -0.161 0.000 1.025 235 K CA -0.453 55.727 56.287 -0.179 0.000 0.896 235 K CB 0.937 33.375 32.500 -0.104 0.000 1.124 235 K HN 0.590 nan 8.250 nan 0.000 0.451 236 A N 3.060 125.816 122.820 -0.106 0.000 2.373 236 A HA 0.954 5.274 4.320 0.000 0.000 0.291 236 A C 0.126 177.679 177.584 -0.051 0.000 1.171 236 A CA -0.285 51.706 52.037 -0.075 0.000 0.922 236 A CB 0.732 19.703 19.000 -0.048 0.000 1.400 236 A HN 1.075 nan 8.150 nan 0.000 0.474 237 G N -2.013 106.761 108.800 -0.044 0.000 2.661 237 G HA2 0.296 4.256 3.960 0.000 0.000 0.685 237 G HA3 0.296 4.256 3.960 0.000 0.000 0.685 237 G C -0.302 174.577 174.900 -0.035 0.000 1.298 237 G CA -0.032 45.051 45.100 -0.030 0.000 0.855 237 G HN 1.852 nan 8.290 nan 0.000 0.560 238 M N 1.364 120.953 119.600 -0.019 0.000 2.455 238 M HA 0.455 4.936 4.480 0.000 0.000 0.331 238 M C 0.335 176.633 176.300 -0.003 0.000 1.481 238 M CA 0.024 55.314 55.300 -0.016 0.000 1.362 238 M CB -0.215 32.386 32.600 0.001 0.000 1.564 238 M HN 0.518 nan 8.290 nan 0.000 0.458 239 E N 4.117 124.303 120.200 -0.023 0.000 2.113 239 E HA 0.167 4.517 4.350 0.000 0.000 0.273 239 E C -0.555 176.068 176.600 0.038 0.000 0.924 239 E CA -0.171 56.237 56.400 0.013 0.000 0.764 239 E CB 0.530 30.226 29.700 -0.006 0.000 1.104 239 E HN 0.579 nan 8.360 nan 0.000 0.406 240 E N 4.216 124.488 120.200 0.119 0.000 2.252 240 E HA -0.288 4.062 4.350 0.000 0.000 0.218 240 E C -0.470 176.219 176.600 0.148 0.000 1.253 240 E CA 0.870 57.395 56.400 0.208 0.000 0.705 240 E CB -1.621 28.314 29.700 0.392 0.000 1.172 240 E HN 0.882 nan 8.360 nan 0.000 0.369 241 N N -2.975 115.778 118.700 0.090 0.000 2.828 241 N HA -0.231 4.509 4.740 0.000 0.000 0.248 241 N C -0.113 175.406 175.510 0.014 0.000 1.044 241 N CA 1.362 54.454 53.050 0.070 0.000 0.851 241 N CB -1.728 36.830 38.487 0.119 0.000 1.136 241 N HN 0.541 nan 8.380 nan 0.000 0.572 242 C N 1.415 120.669 119.300 -0.078 0.000 2.346 242 C HA 0.642 5.102 4.460 0.000 0.000 0.326 242 C C 0.467 175.343 174.990 -0.190 0.000 1.224 242 C CA -1.038 57.837 59.018 -0.239 0.000 1.408 242 C CB 0.427 27.816 27.740 -0.585 0.000 2.089 242 C HN 0.310 nan 8.230 nan 0.000 0.456 243 M N 6.766 126.292 119.600 -0.124 0.000 2.188 243 M HA 0.509 4.989 4.480 0.000 0.000 0.354 243 M C -1.033 175.199 176.300 -0.114 0.000 1.342 243 M CA 0.229 55.480 55.300 -0.082 0.000 1.117 243 M CB 0.213 32.797 32.600 -0.025 0.000 1.670 243 M HN 0.631 nan 8.290 nan 0.000 0.466 244 L N 5.332 126.490 121.223 -0.109 0.000 2.325 244 L HA 0.501 4.841 4.340 0.000 0.000 0.278 244 L C -0.558 176.276 176.870 -0.060 0.000 1.023 244 L CA -1.378 53.392 54.840 -0.117 0.000 0.811 244 L CB 1.526 43.492 42.059 -0.153 0.000 1.249 244 L HN 0.628 nan 8.230 nan 0.000 0.431 245 L N 1.558 122.766 121.223 -0.025 0.000 2.453 245 L HA 0.346 4.686 4.340 0.000 0.000 0.272 245 L C 0.662 177.564 176.870 0.054 0.000 1.182 245 L CA 0.728 55.575 54.840 0.011 0.000 0.858 245 L CB 1.027 43.097 42.059 0.019 0.000 1.120 245 L HN 0.678 nan 8.230 nan 0.000 0.474 246 G N 1.650 110.458 108.800 0.014 0.000 3.329 246 G HA2 0.135 4.095 3.960 0.000 0.000 0.180 246 G HA3 0.135 4.095 3.960 0.000 0.000 0.180 246 G C -0.149 174.890 174.900 0.232 0.000 1.640 246 G CA 0.005 45.141 45.100 0.060 0.000 1.018 246 G HN 0.916 nan 8.290 nan 0.000 0.581 247 H N -0.715 118.462 119.070 0.178 0.000 2.692 247 H HA -0.137 4.419 4.556 0.000 0.000 0.316 247 H C -0.008 175.550 175.328 0.384 0.000 1.176 247 H CA -0.141 56.053 56.048 0.243 0.000 1.142 247 H CB -1.279 28.641 29.762 0.263 0.000 1.475 247 H HN 0.224 nan 8.280 nan 0.000 0.423 248 S N 0.427 116.383 115.700 0.428 0.000 2.562 248 S HA 0.338 4.808 4.470 0.000 0.000 0.281 248 S C 0.617 175.421 174.600 0.340 0.000 1.333 248 S CA 0.077 58.531 58.200 0.423 0.000 1.052 248 S CB 1.040 64.378 63.200 0.229 0.000 0.884 248 S HN 0.570 nan 8.310 nan 0.000 0.506 249 C N 2.032 121.538 119.300 0.343 0.000 3.291 249 C HA 0.807 5.267 4.460 0.000 0.000 0.316 249 C C -1.081 174.042 174.990 0.221 0.000 1.391 249 C CA -1.098 58.058 59.018 0.229 0.000 1.394 249 C CB -0.034 27.803 27.740 0.162 0.000 1.744 249 C HN 0.748 nan 8.230 nan 0.000 0.461 250 I N 1.454 122.134 120.570 0.183 0.000 2.533 250 I HA 0.653 4.823 4.170 0.000 0.000 0.290 250 I C -0.812 175.431 176.117 0.211 0.000 1.056 250 I CA -0.586 60.842 61.300 0.214 0.000 1.057 250 I CB 2.065 40.181 38.000 0.193 0.000 1.240 250 I HN 0.598 nan 8.210 nan 0.000 0.423 251 V N 4.431 124.495 119.914 0.250 0.000 2.735 251 V HA 0.686 4.806 4.120 0.000 0.000 0.310 251 V C 0.305 176.502 176.094 0.172 0.000 1.061 251 V CA -0.651 61.750 62.300 0.168 0.000 0.913 251 V CB 1.819 33.701 31.823 0.097 0.000 1.005 251 V HN 0.851 nan 8.190 nan 0.000 0.428 252 A N 5.078 127.860 122.820 -0.062 0.000 2.272 252 A HA 0.649 4.969 4.320 0.000 0.000 0.275 252 A C -1.747 175.513 177.584 -0.541 0.000 1.096 252 A CA -1.370 50.278 52.037 -0.647 0.000 0.822 252 A CB 0.109 18.739 19.000 -0.616 0.000 1.088 252 A HN 0.698 nan 8.150 nan 0.000 0.495 253 P HA -0.091 nan 4.420 nan 0.000 0.228 253 P C 1.171 178.387 177.300 -0.139 0.000 1.151 253 P CA 1.843 64.713 63.100 -0.383 0.000 0.770 253 P CB -0.037 31.399 31.700 -0.440 0.000 0.786 254 T N -5.758 108.687 114.554 -0.180 0.000 3.088 254 T HA 0.266 4.616 4.350 0.000 0.000 0.259 254 T C 1.660 176.328 174.700 -0.053 0.000 1.122 254 T CA 0.606 62.675 62.100 -0.053 0.000 1.095 254 T CB -0.690 68.098 68.868 -0.133 0.000 0.930 254 T HN 0.211 nan 8.240 nan 0.000 0.508 255 G N 1.162 109.918 108.800 -0.073 0.000 2.175 255 G HA2 -0.224 3.736 3.960 0.000 0.000 0.244 255 G HA3 -0.224 3.736 3.960 0.000 0.000 0.244 255 G C -0.215 174.614 174.900 -0.118 0.000 0.982 255 G CA -0.110 44.939 45.100 -0.085 0.000 0.641 255 G HN 0.625 nan 8.290 nan 0.000 0.527 256 E N 0.093 120.221 120.200 -0.120 0.000 2.360 256 E HA 0.453 4.803 4.350 0.000 0.000 0.269 256 E C 0.542 177.112 176.600 -0.049 0.000 1.022 256 E CA -0.313 56.031 56.400 -0.092 0.000 0.887 256 E CB 1.014 30.662 29.700 -0.087 0.000 0.990 256 E HN 0.393 nan 8.360 nan 0.000 0.426 257 I N 3.794 124.342 120.570 -0.036 0.000 2.337 257 I HA -0.032 4.138 4.170 0.000 0.000 0.291 257 I C 1.259 177.396 176.117 0.033 0.000 1.046 257 I CA -0.184 61.115 61.300 -0.001 0.000 1.324 257 I CB 0.827 38.810 38.000 -0.029 0.000 1.409 257 I HN 0.472 nan 8.210 nan 0.000 0.494 258 V N 3.215 123.180 119.914 0.086 0.000 3.307 258 V HA 0.480 4.600 4.120 0.000 0.000 0.253 258 V C 0.718 176.869 176.094 0.095 0.000 1.149 258 V CA 0.375 62.740 62.300 0.108 0.000 1.112 258 V CB -0.036 31.902 31.823 0.191 0.000 0.777 258 V HN 0.695 nan 8.190 nan 0.000 0.464 259 A N 0.402 123.280 122.820 0.096 0.000 2.520 259 A HA 0.850 5.170 4.320 0.000 0.000 0.298 259 A C -1.622 176.015 177.584 0.089 0.000 1.051 259 A CA -0.468 51.621 52.037 0.087 0.000 0.690 259 A CB 2.247 21.304 19.000 0.095 0.000 1.281 259 A HN 0.597 nan 8.150 nan 0.000 0.402 260 L N 1.763 123.035 121.223 0.083 0.000 2.505 260 L HA 0.666 5.006 4.340 0.000 0.000 0.266 260 L C 0.324 177.269 176.870 0.124 0.000 0.954 260 L CA 0.177 55.075 54.840 0.097 0.000 0.852 260 L CB 2.258 44.338 42.059 0.034 0.000 1.282 260 L HN 0.982 nan 8.230 nan 0.000 0.403 261 T N -0.246 114.408 114.554 0.166 0.000 2.898 261 T HA 0.379 4.729 4.350 0.000 0.000 0.301 261 T C 0.859 175.673 174.700 0.189 0.000 1.049 261 T CA 0.247 62.440 62.100 0.156 0.000 1.095 261 T CB 0.930 69.888 68.868 0.150 0.000 0.976 261 T HN 0.807 nan 8.240 nan 0.000 0.539 262 T N -2.466 112.169 114.554 0.135 0.000 2.959 262 T HA 0.235 4.585 4.350 0.000 0.000 0.254 262 T C 1.111 175.859 174.700 0.080 0.000 1.003 262 T CA 0.250 62.427 62.100 0.127 0.000 0.950 262 T CB -0.233 68.694 68.868 0.098 0.000 1.090 262 T HN 0.937 nan 8.240 nan 0.000 0.503 263 T N 0.189 114.783 114.554 0.065 0.000 2.880 263 T HA 0.674 5.024 4.350 0.000 0.000 0.279 263 T C 0.414 175.131 174.700 0.028 0.000 0.990 263 T CA -0.989 61.134 62.100 0.039 0.000 0.938 263 T CB 0.920 69.809 68.868 0.035 0.000 1.206 263 T HN 0.146 nan 8.240 nan 0.000 0.573 264 L N 0.150 121.381 121.223 0.013 0.000 3.289 264 L HA 0.449 4.789 4.340 0.000 0.000 0.291 264 L C 0.276 177.147 176.870 0.002 0.000 1.279 264 L CA -0.339 54.501 54.840 0.000 0.000 1.025 264 L CB 0.007 42.060 42.059 -0.011 0.000 1.413 264 L HN 0.697 nan 8.230 nan 0.000 0.593 265 E N -0.758 119.449 120.200 0.011 0.000 2.396 265 E HA 0.288 4.638 4.350 0.000 0.000 0.251 265 E C -0.932 175.677 176.600 0.015 0.000 0.949 265 E CA -1.113 55.293 56.400 0.011 0.000 0.834 265 E CB 1.124 30.832 29.700 0.014 0.000 1.309 265 E HN -0.054 nan 8.360 nan 0.000 0.405 266 D N 1.859 122.267 120.400 0.013 0.000 2.487 266 D HA 0.047 4.687 4.640 0.000 0.000 0.243 266 D C -0.554 175.766 176.300 0.033 0.000 1.154 266 D CA 1.033 55.045 54.000 0.020 0.000 0.876 266 D CB 0.484 41.290 40.800 0.010 0.000 1.161 266 D HN 0.271 nan 8.370 nan 0.000 0.478 267 E N 1.054 121.283 120.200 0.048 0.000 2.335 267 E HA 0.359 4.709 4.350 0.000 0.000 0.280 267 E C -1.699 174.939 176.600 0.065 0.000 0.918 267 E CA -0.716 55.716 56.400 0.053 0.000 0.765 267 E CB 1.775 31.508 29.700 0.055 0.000 1.218 267 E HN 0.069 nan 8.360 nan 0.000 0.425 268 V N 5.414 125.362 119.914 0.057 0.000 2.435 268 V HA 0.516 4.637 4.120 0.000 0.000 0.290 268 V C 0.206 176.330 176.094 0.049 0.000 1.030 268 V CA -0.536 61.795 62.300 0.052 0.000 0.881 268 V CB 1.070 32.919 31.823 0.043 0.000 0.983 268 V HN 0.531 nan 8.190 nan 0.000 0.445 269 I N 2.156 122.757 120.570 0.052 0.000 2.846 269 I HA 1.012 5.182 4.170 0.000 0.000 0.307 269 I C -0.169 175.975 176.117 0.045 0.000 1.053 269 I CA -0.481 60.853 61.300 0.056 0.000 1.050 269 I CB 2.675 40.722 38.000 0.078 0.000 1.239 269 I HN 0.670 nan 8.210 nan 0.000 0.439 270 T N 0.753 115.333 114.554 0.043 0.000 2.843 270 T HA 0.901 5.251 4.350 0.000 0.000 0.302 270 T C -0.950 173.770 174.700 0.034 0.000 1.232 270 T CA -0.615 61.503 62.100 0.030 0.000 1.009 270 T CB 1.840 70.717 68.868 0.015 0.000 1.254 270 T HN 1.463 nan 8.240 nan 0.000 0.504 271 A N 0.547 123.375 122.820 0.013 0.000 2.566 271 A HA 0.875 5.195 4.320 0.000 0.000 0.297 271 A C -0.273 177.271 177.584 -0.066 0.000 1.059 271 A CA -0.563 51.480 52.037 0.011 0.000 0.691 271 A CB 1.063 20.104 19.000 0.068 0.000 1.282 271 A HN 1.792 nan 8.150 nan 0.000 0.401 272 A N 0.993 123.778 122.820 -0.059 0.000 2.450 272 A HA 0.576 4.896 4.320 0.000 0.000 0.255 272 A C -0.241 177.160 177.584 -0.305 0.000 1.096 272 A CA -0.070 51.895 52.037 -0.120 0.000 0.778 272 A CB 0.035 19.008 19.000 -0.045 0.000 1.031 272 A HN 1.446 nan 8.150 nan 0.000 0.494 273 V N 3.581 123.203 119.914 -0.486 0.000 2.409 273 V HA 0.291 4.411 4.120 0.000 0.000 0.291 273 V C -0.680 175.061 176.094 -0.589 0.000 1.020 273 V CA -0.588 61.075 62.300 -1.062 0.000 0.848 273 V CB 1.776 32.894 31.823 -1.175 0.000 0.990 273 V HN 0.938 nan 8.190 nan 0.000 0.430 274 D N 4.327 124.543 120.400 -0.306 0.000 2.454 274 D HA 0.327 4.968 4.640 0.000 0.000 0.225 274 D C 0.970 177.412 176.300 0.237 0.000 1.081 274 D CA -0.311 53.722 54.000 0.055 0.000 0.864 274 D CB 1.534 42.458 40.800 0.206 0.000 1.040 274 D HN 0.421 nan 8.370 nan 0.000 0.517 275 L N 2.370 123.641 121.223 0.080 0.000 2.261 275 L HA -0.119 4.221 4.340 0.000 0.000 0.216 275 L C 1.390 178.379 176.870 0.197 0.000 1.114 275 L CA 0.759 55.695 54.840 0.160 0.000 0.777 275 L CB -0.015 42.069 42.059 0.042 0.000 0.910 275 L HN 0.353 nan 8.230 nan 0.000 0.440 276 D N -0.113 120.381 120.400 0.157 0.000 2.277 276 D HA -0.119 4.521 4.640 0.000 0.000 0.208 276 D C 2.170 178.553 176.300 0.138 0.000 0.962 276 D CA 0.554 54.626 54.000 0.119 0.000 0.865 276 D CB 0.072 40.922 40.800 0.084 0.000 0.939 276 D HN 0.124 nan 8.370 nan 0.000 0.510 277 R N 0.281 120.908 120.500 0.212 0.000 2.249 277 R HA -0.091 4.249 4.340 0.000 0.000 0.230 277 R C 2.030 178.357 176.300 0.045 0.000 1.121 277 R CA 0.587 56.772 56.100 0.142 0.000 0.997 277 R CB -0.455 29.971 30.300 0.209 0.000 0.867 277 R HN 0.146 nan 8.270 nan 0.000 0.465 278 C N -0.464 118.887 119.300 0.086 0.000 2.422 278 C HA -0.051 4.409 4.460 0.000 0.000 0.279 278 C C 2.237 177.235 174.990 0.014 0.000 1.305 278 C CA 0.643 59.672 59.018 0.019 0.000 1.757 278 C CB -0.812 26.967 27.740 0.065 0.000 1.962 278 C HN 0.523 nan 8.230 nan 0.000 0.499 279 R N 1.101 121.625 120.500 0.040 0.000 2.127 279 R HA -0.157 4.184 4.340 0.000 0.000 0.238 279 R C 1.955 178.327 176.300 0.119 0.000 1.134 279 R CA 1.357 57.489 56.100 0.054 0.000 0.975 279 R CB -0.416 29.922 30.300 0.064 0.000 0.865 279 R HN 0.683 nan 8.270 nan 0.000 0.447 280 E N 0.171 120.416 120.200 0.075 0.000 2.219 280 E HA -0.189 4.161 4.350 0.000 0.000 0.198 280 E C 1.553 178.190 176.600 0.061 0.000 0.998 280 E CA 0.825 57.248 56.400 0.038 0.000 0.818 280 E CB 0.084 29.755 29.700 -0.048 0.000 0.741 280 E HN 0.228 nan 8.360 nan 0.000 0.477 281 L N -0.319 120.932 121.223 0.047 0.000 2.347 281 L HA 0.079 4.419 4.340 0.000 0.000 0.196 281 L C 2.007 178.917 176.870 0.067 0.000 1.072 281 L CA 0.660 55.518 54.840 0.031 0.000 0.817 281 L CB -0.789 41.300 42.059 0.052 0.000 1.029 281 L HN -0.014 nan 8.230 nan 0.000 0.478 282 R N 0.790 121.289 120.500 -0.001 0.000 2.328 282 R HA -0.063 4.277 4.340 0.000 0.000 0.207 282 R C 1.000 177.236 176.300 -0.107 0.000 1.056 282 R CA 0.477 56.503 56.100 -0.124 0.000 1.016 282 R CB -0.190 29.994 30.300 -0.194 0.000 0.872 282 R HN 0.504 nan 8.270 nan 0.000 0.471 283 E N -1.490 118.682 120.200 -0.045 0.000 2.583 283 E HA 0.103 4.453 4.350 0.000 0.000 0.213 283 E C -0.120 176.212 176.600 -0.445 0.000 0.989 283 E CA -0.012 56.267 56.400 -0.202 0.000 0.991 283 E CB 0.513 30.091 29.700 -0.203 0.000 1.040 283 E HN 0.365 nan 8.360 nan 0.000 0.481 284 H N -0.881 118.193 119.070 0.006 0.000 5.303 284 H HA 0.238 4.794 4.556 0.000 0.000 0.124 284 H C 1.236 176.637 175.328 0.122 0.000 1.316 284 H CA -0.472 55.599 56.048 0.039 0.000 0.217 284 H CB -0.022 29.732 29.762 -0.013 0.000 1.678 284 H HN -0.121 nan 8.280 nan 0.000 0.189 285 I N 0.330 120.976 120.570 0.126 0.000 2.300 285 I HA -0.242 3.929 4.170 0.000 0.000 0.252 285 I C 0.094 176.251 176.117 0.067 0.000 1.119 285 I CA 1.733 62.980 61.300 -0.088 0.000 1.384 285 I CB 0.089 37.815 38.000 -0.458 0.000 1.062 285 I HN 0.248 nan 8.210 nan 0.000 0.426 286 F N 0.294 120.344 119.950 0.166 0.000 2.928 286 F HA 0.232 4.759 4.527 0.000 0.000 0.337 286 F C 0.444 176.331 175.800 0.146 0.000 1.259 286 F CA -0.865 57.257 58.000 0.203 0.000 1.267 286 F CB -0.029 39.016 39.000 0.075 0.000 0.986 286 F HN -0.001 nan 8.300 nan 0.000 0.507 287 N N 1.857 120.765 118.700 0.347 0.000 2.448 287 N HA 0.044 4.785 4.740 0.000 0.000 0.250 287 N C 1.028 176.668 175.510 0.218 0.000 1.136 287 N CA 0.219 53.309 53.050 0.067 0.000 0.953 287 N CB 0.044 38.456 38.487 -0.125 0.000 1.251 287 N HN 0.349 nan 8.380 nan 0.000 0.502 288 F N 2.768 122.754 119.950 0.059 0.000 2.043 288 F HA -0.352 4.175 4.527 0.000 0.000 0.297 288 F C 2.287 178.096 175.800 0.016 0.000 1.121 288 F CA 1.254 59.288 58.000 0.056 0.000 1.199 288 F CB -0.058 38.964 39.000 0.037 0.000 0.968 288 F HN 0.516 nan 8.300 nan 0.000 0.478 289 K N 0.042 120.550 120.400 0.180 0.000 2.089 289 K HA -0.251 4.069 4.320 0.000 0.000 0.210 289 K C 1.603 178.206 176.600 0.004 0.000 1.048 289 K CA 1.636 57.964 56.287 0.069 0.000 0.926 289 K CB -0.499 32.014 32.500 0.021 0.000 0.714 289 K HN 0.273 nan 8.250 nan 0.000 0.448 290 Q N -0.057 119.684 119.800 -0.098 0.000 2.389 290 Q HA -0.016 4.324 4.340 0.000 0.000 0.204 290 Q C 1.172 177.055 176.000 -0.196 0.000 0.944 290 Q CA 1.371 57.036 55.803 -0.229 0.000 0.908 290 Q CB 0.182 28.649 28.738 -0.451 0.000 1.002 290 Q HN 0.748 nan 8.270 nan 0.000 0.493 291 H N -1.173 117.975 119.070 0.129 0.000 2.735 291 H HA 0.254 4.810 4.556 0.000 0.000 0.250 291 H C 0.144 175.547 175.328 0.125 0.000 0.948 291 H CA -0.540 55.587 56.048 0.131 0.000 1.137 291 H CB 0.813 30.679 29.762 0.173 0.000 1.440 291 H HN -0.095 nan 8.280 nan 0.000 0.444 292 R N 2.267 122.913 120.500 0.244 0.000 2.585 292 R HA 0.022 4.362 4.340 0.000 0.000 0.275 292 R C -0.373 175.986 176.300 0.098 0.000 1.018 292 R CA 0.287 56.501 56.100 0.189 0.000 1.072 292 R CB 0.404 30.768 30.300 0.108 0.000 0.953 292 R HN 0.261 nan 8.270 nan 0.000 0.419 293 Q N 3.361 123.168 119.800 0.011 0.000 2.788 293 Q HA 0.178 4.519 4.340 0.000 0.000 0.285 293 Q C -2.021 173.470 176.000 -0.847 0.000 1.063 293 Q CA -1.866 53.806 55.803 -0.218 0.000 0.958 293 Q CB 1.388 30.154 28.738 0.046 0.000 1.211 293 Q HN 0.419 nan 8.270 nan 0.000 0.478 294 P HA -0.229 nan 4.420 nan 0.000 0.218 294 P C 1.394 178.382 177.300 -0.519 0.000 1.146 294 P CA 1.266 64.015 63.100 -0.585 0.000 0.813 294 P CB 0.336 31.945 31.700 -0.152 0.000 0.778 295 Q N -1.246 118.251 119.800 -0.506 0.000 2.364 295 Q HA -0.198 4.142 4.340 0.000 0.000 0.209 295 Q C 0.888 176.552 176.000 -0.560 0.000 0.977 295 Q CA 1.571 57.082 55.803 -0.488 0.000 0.885 295 Q CB -1.090 27.320 28.738 -0.546 0.000 0.941 295 Q HN 0.477 nan 8.270 nan 0.000 0.464 296 H N -1.135 117.706 119.070 -0.381 0.000 2.586 296 H HA 0.120 4.676 4.556 0.000 0.000 0.273 296 H C 0.274 175.571 175.328 -0.051 0.000 0.997 296 H CA 0.036 55.951 56.048 -0.221 0.000 1.177 296 H CB 0.411 30.060 29.762 -0.190 0.000 1.471 296 H HN 0.272 nan 8.280 nan 0.000 0.538 297 Y N -0.208 120.119 120.300 0.044 0.000 2.458 297 Y HA 0.263 4.813 4.550 0.000 0.000 0.256 297 Y C 2.386 178.290 175.900 0.006 0.000 1.159 297 Y CA -0.338 57.772 58.100 0.016 0.000 1.261 297 Y CB -0.391 38.059 38.460 -0.017 0.000 1.119 297 Y HN 0.128 nan 8.280 nan 0.000 0.524 298 G N 1.030 109.896 108.800 0.110 0.000 2.545 298 G HA2 -0.338 3.622 3.960 0.000 0.000 0.222 298 G HA3 -0.338 3.622 3.960 0.000 0.000 0.222 298 G C 1.715 176.657 174.900 0.071 0.000 1.126 298 G CA 1.344 46.483 45.100 0.066 0.000 0.754 298 G HN 0.405 nan 8.290 nan 0.000 0.583 299 L N 0.746 122.017 121.223 0.080 0.000 2.191 299 L HA 0.059 4.399 4.340 0.000 0.000 0.212 299 L C 2.635 179.545 176.870 0.066 0.000 1.103 299 L CA 1.154 56.034 54.840 0.066 0.000 0.769 299 L CB -0.246 41.852 42.059 0.065 0.000 0.908 299 L HN 0.331 nan 8.230 nan 0.000 0.438 300 I N -0.637 119.979 120.570 0.076 0.000 2.286 300 I HA -0.243 3.927 4.170 0.000 0.000 0.248 300 I C 2.208 178.363 176.117 0.062 0.000 1.115 300 I CA 1.197 62.534 61.300 0.062 0.000 1.392 300 I CB -0.538 37.487 38.000 0.041 0.000 1.065 300 I HN 0.340 nan 8.210 nan 0.000 0.418 301 A N -0.115 122.743 122.820 0.064 0.000 2.275 301 A HA 0.074 4.394 4.320 0.000 0.000 0.212 301 A C 0.769 178.382 177.584 0.048 0.000 1.201 301 A CA -0.081 51.990 52.037 0.057 0.000 0.843 301 A CB -0.345 18.688 19.000 0.055 0.000 0.873 301 A HN 0.311 nan 8.150 nan 0.000 0.492 302 E N 0.288 120.516 120.200 0.046 0.000 2.373 302 E HA 0.326 4.676 4.350 0.000 0.000 0.267 302 E C -0.445 176.177 176.600 0.037 0.000 1.032 302 E CA -0.191 56.232 56.400 0.038 0.000 0.889 302 E CB 0.772 30.495 29.700 0.037 0.000 0.984 302 E HN 0.421 nan 8.360 nan 0.000 0.425 303 L N 0.000 121.241 121.223 0.030 0.000 2.949 303 L HA 0.000 4.340 4.340 0.000 0.000 0.249 303 L CA 0.000 54.856 54.840 0.026 0.000 0.813 303 L CB 0.000 42.071 42.059 0.020 0.000 0.961 303 L HN 0.000 nan 8.230 nan 0.000 0.502