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 1z03_1_E DATA FIRST_RESID 16 DATA SEQUENCE ISDARANNAK TQSQYQPYKD AAWGFINHWY PALFTHELEE DQVQGIQICG DATA SEQUENCE VPIVLRRVNG KVFALKDQCL HRGVRLSEKP TCFTKSTISC WYHGFTFDLE DATA SEQUENCE TGKLVTIVAN PEDKLIGTTG VTTYPVHEVN GMIFVFVRED DFPDEDVPPL DATA SEQUENCE AHDLPFRFPE RSEQFPHPLW PSSPSVLDDN AVVHGMHRTG FGNWRIACEN DATA SEQUENCE GFDNAHILVH KDNTIVHAMD WVLPLGLLPT SDDCIAVVED DDGPKGMMQW DATA SEQUENCE LFTDKWAPVL ENQELGLKVE GLKGRHYRTS VVLPGVLMVE NWPEEHVVQY DATA SEQUENCE EWYVPITDDT HEYWEILVRV CPTDEDRKKF QYRYDHMYKP LCLHGFNDSD DATA SEQUENCE LYAREAMQNF YYDGTGWDDE QLVATDISPI TWRKLASRWN RGIAKPGRGV DATA SEQUENCE AGAVKDTSLI FKQTADGKRP GYKVEQI 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.134 176.117 0.028 0.000 1.063 16 I CA 0.000 61.320 61.300 0.033 0.000 1.566 16 I CB 0.000 38.023 38.000 0.038 0.000 1.214 17 S N 2.819 118.536 115.700 0.029 0.000 2.584 17 S HA 0.226 4.696 4.470 0.000 0.000 0.273 17 S C 0.631 175.249 174.600 0.030 0.000 1.311 17 S CA -0.231 57.984 58.200 0.026 0.000 1.034 17 S CB 0.874 64.088 63.200 0.024 0.000 0.939 17 S HN 0.557 nan 8.310 nan 0.000 0.513 18 D N 3.097 123.512 120.400 0.026 0.000 2.363 18 D HA 0.149 4.789 4.640 0.000 0.000 0.226 18 D C 1.382 177.699 176.300 0.029 0.000 1.020 18 D CA 0.608 54.624 54.000 0.026 0.000 0.892 18 D CB -0.103 40.709 40.800 0.021 0.000 0.900 18 D HN 0.528 nan 8.370 nan 0.000 0.531 19 A N 0.785 123.623 122.820 0.029 0.000 2.275 19 A HA 0.026 4.346 4.320 0.000 0.000 0.212 19 A C 1.054 178.661 177.584 0.039 0.000 1.201 19 A CA -0.307 51.749 52.037 0.030 0.000 0.843 19 A CB -0.282 18.733 19.000 0.025 0.000 0.873 19 A HN 0.205 nan 8.150 nan 0.000 0.492 20 R N -1.135 119.392 120.500 0.045 0.000 2.594 20 R HA 0.551 4.891 4.340 0.000 0.000 0.272 20 R C 0.887 177.227 176.300 0.067 0.000 1.074 20 R CA 0.310 56.445 56.100 0.059 0.000 1.105 20 R CB 0.596 30.936 30.300 0.067 0.000 1.008 20 R HN -0.030 nan 8.270 nan 0.000 0.472 21 A N 2.864 125.731 122.820 0.080 0.000 1.969 21 A HA -0.192 4.129 4.320 0.000 0.000 0.218 21 A C 0.830 178.481 177.584 0.111 0.000 1.169 21 A CA 1.253 53.343 52.037 0.090 0.000 0.635 21 A CB -0.897 18.162 19.000 0.098 0.000 0.810 21 A HN 0.966 nan 8.150 nan 0.000 0.445 22 N N 1.396 120.175 118.700 0.132 0.000 3.124 22 N HA 0.081 4.821 4.740 0.000 0.000 0.284 22 N C -0.164 175.411 175.510 0.108 0.000 1.209 22 N CA -0.311 52.837 53.050 0.164 0.000 1.149 22 N CB -0.226 38.407 38.487 0.242 0.000 1.434 22 N HN 0.662 nan 8.380 nan 0.000 0.529 23 N N 0.284 119.028 118.700 0.073 0.000 2.347 23 N HA 0.095 4.835 4.740 0.000 0.000 0.253 23 N C 1.020 176.539 175.510 0.015 0.000 1.274 23 N CA -0.485 52.590 53.050 0.043 0.000 0.941 23 N CB 0.677 39.185 38.487 0.034 0.000 1.200 23 N HN 0.250 nan 8.380 nan 0.000 0.514 24 A N 0.467 123.289 122.820 0.003 0.000 1.892 24 A HA -0.247 4.073 4.320 0.000 0.000 0.218 24 A C 2.197 179.753 177.584 -0.046 0.000 1.188 24 A CA 1.506 53.531 52.037 -0.020 0.000 0.631 24 A CB -0.745 18.249 19.000 -0.011 0.000 0.822 24 A HN 0.774 nan 8.150 nan 0.000 0.447 25 K N -0.558 119.824 120.400 -0.029 0.000 2.032 25 K HA -0.134 4.186 4.320 0.000 0.000 0.209 25 K C 2.061 178.625 176.600 -0.060 0.000 1.048 25 K CA 2.209 58.475 56.287 -0.035 0.000 0.927 25 K CB -0.926 31.568 32.500 -0.010 0.000 0.712 25 K HN 0.482 nan 8.250 nan 0.000 0.441 26 T N 2.039 116.569 114.554 -0.041 0.000 2.674 26 T HA -0.147 4.203 4.350 0.000 0.000 0.265 26 T C 1.978 176.513 174.700 -0.275 0.000 1.039 26 T CA 1.547 63.623 62.100 -0.041 0.000 1.150 26 T CB -0.172 68.737 68.868 0.069 0.000 0.864 26 T HN 0.403 nan 8.240 nan 0.000 0.427 27 Q N 1.126 120.718 119.800 -0.347 0.000 2.181 27 Q HA -0.113 4.227 4.340 0.000 0.000 0.205 27 Q C 2.653 178.251 176.000 -0.670 0.000 0.980 27 Q CA 1.668 57.017 55.803 -0.757 0.000 0.862 27 Q CB -0.398 28.178 28.738 -0.269 0.000 0.905 27 Q HN 0.669 nan 8.270 nan 0.000 0.429 28 S N 0.250 115.757 115.700 -0.323 0.000 2.474 28 S HA -0.139 4.331 4.470 0.000 0.000 0.235 28 S C 1.595 176.084 174.600 -0.185 0.000 0.997 28 S CA 0.736 58.816 58.200 -0.200 0.000 0.949 28 S CB -0.051 63.083 63.200 -0.109 0.000 0.766 28 S HN 0.359 nan 8.310 nan 0.000 0.517 29 Q N 0.157 119.816 119.800 -0.235 0.000 2.425 29 Q HA 0.084 4.424 4.340 0.000 0.000 0.204 29 Q C -0.197 175.803 176.000 -0.001 0.000 0.933 29 Q CA 0.455 56.201 55.803 -0.095 0.000 0.939 29 Q CB 0.014 28.738 28.738 -0.024 0.000 1.044 29 Q HN 1.052 nan 8.270 nan 0.000 0.513 30 Y N -2.835 117.472 120.300 0.011 0.000 2.629 30 Y HA 0.422 4.972 4.550 0.000 0.000 0.282 30 Y C 1.065 176.991 175.900 0.045 0.000 0.994 30 Y CA -0.789 57.318 58.100 0.011 0.000 1.126 30 Y CB -0.396 38.043 38.460 -0.036 0.000 1.187 30 Y HN -0.185 nan 8.280 nan 0.000 0.600 31 Q N 2.345 122.196 119.800 0.085 0.000 2.079 31 Q HA 0.070 4.410 4.340 0.000 0.000 0.200 31 Q C -1.003 175.049 176.000 0.086 0.000 0.974 31 Q CA 1.670 57.508 55.803 0.058 0.000 0.840 31 Q CB -0.944 27.794 28.738 -0.000 0.000 0.898 31 Q HN 0.373 nan 8.270 nan 0.000 0.430 32 P HA -0.153 nan 4.420 nan 0.000 0.218 32 P C 0.570 177.997 177.300 0.212 0.000 1.148 32 P CA 1.093 64.281 63.100 0.147 0.000 0.822 32 P CB -0.233 31.554 31.700 0.146 0.000 0.784 33 Y N 1.151 121.510 120.300 0.098 0.000 2.163 33 Y HA -0.184 4.366 4.550 0.000 0.000 0.288 33 Y C 2.032 177.769 175.900 -0.271 0.000 1.136 33 Y CA 1.711 59.823 58.100 0.020 0.000 1.147 33 Y CB -0.351 38.082 38.460 -0.044 0.000 0.987 33 Y HN -0.206 nan 8.280 nan 0.000 0.509 34 K N -0.252 120.053 120.400 -0.158 0.000 2.211 34 K HA -0.180 4.140 4.320 0.000 0.000 0.204 34 K C 0.995 177.334 176.600 -0.434 0.000 1.047 34 K CA 1.540 57.507 56.287 -0.533 0.000 0.935 34 K CB -0.131 32.225 32.500 -0.240 0.000 0.728 34 K HN 0.381 nan 8.250 nan 0.000 0.452 35 D N -0.126 120.153 120.400 -0.203 0.000 2.340 35 D HA 0.007 4.647 4.640 0.000 0.000 0.220 35 D C 0.381 176.622 176.300 -0.098 0.000 1.039 35 D CA 0.327 54.258 54.000 -0.114 0.000 0.866 35 D CB 0.407 41.195 40.800 -0.020 0.000 0.913 35 D HN 0.102 nan 8.370 nan 0.000 0.523 36 A N 0.383 123.076 122.820 -0.211 0.000 3.163 36 A HA 0.552 4.872 4.320 0.000 0.000 0.283 36 A C 1.786 179.298 177.584 -0.120 0.000 1.412 36 A CA 0.120 52.033 52.037 -0.208 0.000 1.053 36 A CB -0.231 18.436 19.000 -0.555 0.000 1.082 36 A HN 0.080 nan 8.150 nan 0.000 0.639 37 A N -0.383 122.396 122.820 -0.068 0.000 1.940 37 A HA -0.149 4.171 4.320 0.000 0.000 0.219 37 A C 1.445 179.087 177.584 0.097 0.000 1.176 37 A CA 1.256 53.272 52.037 -0.035 0.000 0.631 37 A CB -0.609 18.357 19.000 -0.056 0.000 0.814 37 A HN 0.797 nan 8.150 nan 0.000 0.446 38 W N -0.564 120.771 121.300 0.058 0.000 3.180 38 W HA 0.413 5.073 4.660 0.000 0.000 0.254 38 W C 1.252 177.713 176.519 -0.097 0.000 1.318 38 W CA 1.100 58.459 57.345 0.023 0.000 1.608 38 W CB -0.345 29.109 29.460 -0.011 0.000 1.124 38 W HN 0.691 nan 8.180 nan 0.000 0.694 39 G N -0.247 108.579 108.800 0.043 0.000 2.663 39 G HA2 -0.196 3.764 3.960 0.000 0.000 0.686 39 G HA3 -0.196 3.764 3.960 0.000 0.000 0.686 39 G C -0.954 173.769 174.900 -0.296 0.000 1.288 39 G CA -1.352 43.488 45.100 -0.432 0.000 0.836 39 G HN -0.037 nan 8.290 nan 0.000 0.584 40 F N 0.120 120.008 119.950 -0.103 0.000 2.411 40 F HA 0.618 5.145 4.527 0.000 0.000 0.355 40 F C 1.182 177.051 175.800 0.116 0.000 1.117 40 F CA -0.650 57.370 58.000 0.033 0.000 1.139 40 F CB 1.355 40.319 39.000 -0.060 0.000 1.120 40 F HN 0.569 nan 8.300 nan 0.000 0.493 41 I N 3.337 124.084 120.570 0.296 0.000 2.918 41 I HA 0.296 4.466 4.170 0.000 0.000 0.316 41 I C -0.033 176.091 176.117 0.011 0.000 1.001 41 I CA -0.406 60.967 61.300 0.121 0.000 1.142 41 I CB 0.950 38.967 38.000 0.029 0.000 1.356 41 I HN 0.823 nan 8.210 nan 0.000 0.524 42 N N 2.012 120.477 118.700 -0.391 0.000 2.814 42 N HA -0.189 4.551 4.740 0.000 0.000 0.247 42 N C -1.347 173.542 175.510 -1.035 0.000 1.089 42 N CA 0.249 52.729 53.050 -0.951 0.000 0.682 42 N CB -1.333 36.758 38.487 -0.659 0.000 0.970 42 N HN 0.560 nan 8.380 nan 0.000 0.554 43 H N -1.775 116.738 119.070 -0.927 0.000 2.980 43 H HA 0.454 5.010 4.556 0.000 0.000 0.367 43 H C -0.951 174.022 175.328 -0.591 0.000 1.206 43 H CA -0.457 55.279 56.048 -0.520 0.000 1.126 43 H CB 0.749 30.294 29.762 -0.362 0.000 1.838 43 H HN 0.150 nan 8.280 nan 0.000 0.552 44 W N 1.885 123.142 121.300 -0.072 0.000 2.316 44 W HA 0.410 5.070 4.660 0.000 0.000 0.311 44 W C -0.834 175.525 176.519 -0.266 0.000 1.217 44 W CA 0.053 57.392 57.345 -0.010 0.000 1.199 44 W CB 0.454 29.934 29.460 0.034 0.000 1.202 44 W HN 0.389 nan 8.180 nan 0.000 0.528 45 Y N 3.099 123.538 120.300 0.233 0.000 2.524 45 Y HA 0.371 4.921 4.550 0.000 0.000 0.347 45 Y C -1.971 173.731 175.900 -0.331 0.000 1.005 45 Y CA -2.952 55.109 58.100 -0.065 0.000 1.025 45 Y CB 2.016 40.371 38.460 -0.176 0.000 1.275 45 Y HN 0.135 nan 8.280 nan 0.000 0.460 46 P HA 0.188 nan 4.420 nan 0.000 0.276 46 P C -0.520 176.114 177.300 -1.110 0.000 1.235 46 P CA 0.245 62.292 63.100 -1.754 0.000 0.772 46 P CB 1.967 31.742 31.700 -3.208 0.000 0.871 47 A N 4.700 127.121 122.820 -0.666 0.000 1.938 47 A HA 0.350 4.670 4.320 0.000 0.000 0.207 47 A C 0.743 178.343 177.584 0.026 0.000 1.292 47 A CA 0.854 52.783 52.037 -0.180 0.000 0.700 47 A CB -0.063 18.872 19.000 -0.108 0.000 0.947 47 A HN 0.524 nan 8.150 nan 0.000 0.476 48 L N -2.055 119.129 121.223 -0.065 0.000 2.568 48 L HA 0.482 4.822 4.340 0.000 0.000 0.257 48 L C -1.320 175.518 176.870 -0.053 0.000 1.024 48 L CA -0.862 53.995 54.840 0.028 0.000 0.854 48 L CB 2.023 44.099 42.059 0.028 0.000 1.460 48 L HN 0.303 nan 8.230 nan 0.000 0.409 49 F N -0.345 119.605 119.950 0.000 0.000 2.380 49 F HA 0.166 4.693 4.527 0.000 0.000 0.325 49 F C 1.685 177.336 175.800 -0.248 0.000 1.136 49 F CA -0.042 57.850 58.000 -0.180 0.000 1.171 49 F CB 1.499 40.193 39.000 -0.510 0.000 1.230 49 F HN 0.521 nan 8.300 nan 0.000 0.554 50 T N -0.185 114.410 114.554 0.069 0.000 2.720 50 T HA -0.277 4.073 4.350 0.000 0.000 0.268 50 T C 1.668 176.397 174.700 0.048 0.000 1.037 50 T CA 2.172 64.302 62.100 0.051 0.000 1.144 50 T CB -0.638 68.282 68.868 0.087 0.000 0.864 50 T HN 0.688 nan 8.240 nan 0.000 0.444 51 H N 0.918 120.071 119.070 0.138 0.000 2.560 51 H HA 0.150 4.706 4.556 0.000 0.000 0.283 51 H C 1.632 177.019 175.328 0.098 0.000 1.028 51 H CA 0.953 57.054 56.048 0.088 0.000 1.221 51 H CB -0.463 29.323 29.762 0.040 0.000 1.363 51 H HN 0.410 nan 8.280 nan 0.000 0.594 52 E N -0.231 119.969 120.200 -0.001 0.000 2.478 52 E HA 0.127 4.477 4.350 0.000 0.000 0.194 52 E C -0.478 176.168 176.600 0.076 0.000 1.045 52 E CA -0.028 56.425 56.400 0.089 0.000 0.868 52 E CB 0.467 30.207 29.700 0.067 0.000 0.885 52 E HN 0.274 nan 8.360 nan 0.000 0.505 53 L N 1.585 122.847 121.223 0.065 0.000 2.471 53 L HA 0.254 4.594 4.340 0.000 0.000 0.263 53 L C -0.773 176.137 176.870 0.067 0.000 0.985 53 L CA -0.217 54.658 54.840 0.060 0.000 0.868 53 L CB 1.313 43.401 42.059 0.049 0.000 1.203 53 L HN -0.190 nan 8.230 nan 0.000 0.429 54 E N 1.268 121.508 120.200 0.066 0.000 2.292 54 E HA 0.264 4.614 4.350 0.000 0.000 0.258 54 E C -0.686 175.951 176.600 0.060 0.000 1.115 54 E CA -0.913 55.525 56.400 0.064 0.000 0.929 54 E CB 0.902 30.638 29.700 0.060 0.000 1.161 54 E HN 0.457 nan 8.360 nan 0.000 0.453 55 E N 1.180 121.414 120.200 0.058 0.000 2.558 55 E HA -0.151 4.199 4.350 0.000 0.000 0.255 55 E C -0.693 175.939 176.600 0.054 0.000 0.968 55 E CA 0.633 57.068 56.400 0.059 0.000 0.939 55 E CB -0.095 29.637 29.700 0.053 0.000 0.921 55 E HN 0.453 nan 8.360 nan 0.000 0.477 56 D N 1.690 122.126 120.400 0.061 0.000 3.028 56 D HA -0.229 4.411 4.640 0.000 0.000 0.207 56 D C -0.517 175.807 176.300 0.040 0.000 1.100 56 D CA 1.275 55.304 54.000 0.048 0.000 0.995 56 D CB -0.980 39.842 40.800 0.036 0.000 1.108 56 D HN 0.711 nan 8.370 nan 0.000 0.421 57 Q N 0.141 119.969 119.800 0.047 0.000 2.259 57 Q HA 0.482 4.822 4.340 0.000 0.000 0.246 57 Q C -0.739 175.285 176.000 0.041 0.000 0.920 57 Q CA -0.392 55.434 55.803 0.038 0.000 0.895 57 Q CB 1.382 30.145 28.738 0.042 0.000 1.220 57 Q HN 0.023 nan 8.270 nan 0.000 0.439 58 V N 3.345 123.276 119.914 0.027 0.000 2.540 58 V HA 0.398 4.518 4.120 0.000 0.000 0.302 58 V C -0.928 175.174 176.094 0.013 0.000 1.035 58 V CA -0.641 61.676 62.300 0.028 0.000 0.873 58 V CB 1.762 33.599 31.823 0.024 0.000 0.992 58 V HN 0.817 nan 8.190 nan 0.000 0.428 59 Q N 2.406 122.211 119.800 0.009 0.000 2.315 59 Q HA 0.711 5.052 4.340 0.000 0.000 0.273 59 Q C -0.488 175.484 176.000 -0.047 0.000 1.053 59 Q CA -0.139 55.652 55.803 -0.020 0.000 0.817 59 Q CB 2.272 31.000 28.738 -0.017 0.000 1.326 59 Q HN 0.920 nan 8.270 nan 0.000 0.423 60 G N 3.410 112.165 108.800 -0.076 0.000 2.388 60 G HA2 0.730 4.690 3.960 0.000 0.000 0.330 60 G HA3 0.730 4.690 3.960 0.000 0.000 0.330 60 G C -0.637 174.131 174.900 -0.220 0.000 1.142 60 G CA -0.506 44.529 45.100 -0.107 0.000 0.908 60 G HN 0.778 nan 8.290 nan 0.000 0.473 61 I N -1.897 118.505 120.570 -0.280 0.000 3.467 61 I HA 0.786 4.956 4.170 0.000 0.000 0.314 61 I C -1.286 174.642 176.117 -0.316 0.000 1.177 61 I CA -1.356 59.634 61.300 -0.516 0.000 0.943 61 I CB 2.503 40.084 38.000 -0.699 0.000 1.338 61 I HN 0.468 nan 8.210 nan 0.000 0.482 62 Q N 1.576 121.214 119.800 -0.270 0.000 2.268 62 Q HA 0.671 5.011 4.340 0.000 0.000 0.266 62 Q C -2.161 173.842 176.000 0.005 0.000 1.006 62 Q CA -0.534 55.215 55.803 -0.090 0.000 0.824 62 Q CB 2.729 31.453 28.738 -0.024 0.000 1.306 62 Q HN 0.712 nan 8.270 nan 0.000 0.424 63 I N 2.438 122.950 120.570 -0.096 0.000 2.569 63 I HA 0.303 4.473 4.170 0.000 0.000 0.290 63 I C -0.059 175.931 176.117 -0.213 0.000 1.088 63 I CA -0.920 60.269 61.300 -0.185 0.000 1.047 63 I CB 2.086 39.904 38.000 -0.303 0.000 1.237 63 I HN 0.892 nan 8.210 nan 0.000 0.421 64 C N 4.904 124.074 119.300 -0.218 0.000 4.356 64 C HA -0.161 4.299 4.460 0.000 0.000 0.296 64 C C 1.604 176.659 174.990 0.107 0.000 1.424 64 C CA 0.797 59.755 59.018 -0.100 0.000 2.000 64 C CB -2.439 25.194 27.740 -0.178 0.000 1.262 64 C HN 1.359 nan 8.230 nan 0.000 0.789 65 G N -2.009 106.911 108.800 0.200 0.000 2.205 65 G HA2 -0.218 3.742 3.960 0.000 0.000 0.261 65 G HA3 -0.218 3.742 3.960 0.000 0.000 0.261 65 G C -0.006 174.931 174.900 0.062 0.000 0.980 65 G CA 0.286 45.563 45.100 0.295 0.000 0.632 65 G HN 1.363 nan 8.290 nan 0.000 0.533 66 V N 2.708 122.605 119.914 -0.028 0.000 2.432 66 V HA 0.450 4.570 4.120 0.000 0.000 0.271 66 V C -1.746 174.276 176.094 -0.121 0.000 1.046 66 V CA -1.483 60.763 62.300 -0.089 0.000 0.945 66 V CB 1.411 33.137 31.823 -0.162 0.000 0.992 66 V HN 0.148 nan 8.190 nan 0.000 0.471 67 P HA 0.432 nan 4.420 nan 0.000 0.282 67 P C -0.691 176.535 177.300 -0.124 0.000 1.262 67 P CA 0.061 63.111 63.100 -0.084 0.000 0.773 67 P CB 0.576 32.254 31.700 -0.037 0.000 0.879 68 I N 2.748 123.222 120.570 -0.160 0.000 2.545 68 I HA 0.460 4.630 4.170 0.000 0.000 0.292 68 I C -0.488 175.574 176.117 -0.091 0.000 1.040 68 I CA -1.182 60.018 61.300 -0.166 0.000 1.068 68 I CB 2.646 40.464 38.000 -0.304 0.000 1.251 68 I HN 0.058 nan 8.210 nan 0.000 0.424 69 V N 7.227 127.129 119.914 -0.019 0.000 2.540 69 V HA 0.614 4.734 4.120 0.000 0.000 0.302 69 V C -1.154 174.968 176.094 0.047 0.000 1.035 69 V CA -0.364 61.939 62.300 0.006 0.000 0.873 69 V CB 1.887 33.728 31.823 0.030 0.000 0.992 69 V HN 0.509 nan 8.190 nan 0.000 0.428 70 L N 6.659 127.906 121.223 0.041 0.000 2.342 70 L HA 0.755 5.095 4.340 0.000 0.000 0.271 70 L C -0.127 176.799 176.870 0.094 0.000 1.008 70 L CA -0.360 54.529 54.840 0.081 0.000 0.818 70 L CB 1.815 43.906 42.059 0.053 0.000 1.296 70 L HN 0.686 nan 8.230 nan 0.000 0.427 71 R N 1.631 122.220 120.500 0.148 0.000 2.604 71 R HA 0.517 4.857 4.340 0.000 0.000 0.281 71 R C -1.256 175.170 176.300 0.210 0.000 1.020 71 R CA -0.791 55.397 56.100 0.147 0.000 0.899 71 R CB 1.772 32.148 30.300 0.127 0.000 1.205 71 R HN 0.690 nan 8.270 nan 0.000 0.450 72 R N 3.824 124.417 120.500 0.155 0.000 2.255 72 R HA 0.439 4.779 4.340 0.000 0.000 0.326 72 R C -1.474 174.928 176.300 0.169 0.000 0.986 72 R CA -0.419 55.778 56.100 0.161 0.000 0.847 72 R CB 1.384 31.744 30.300 0.100 0.000 1.111 72 R HN 0.312 nan 8.270 nan 0.000 0.452 73 V N 5.648 125.707 119.914 0.241 0.000 2.483 73 V HA 0.211 4.331 4.120 0.000 0.000 0.297 73 V C -0.342 175.862 176.094 0.184 0.000 1.027 73 V CA -0.987 61.429 62.300 0.193 0.000 0.855 73 V CB 1.658 33.588 31.823 0.179 0.000 0.995 73 V HN 0.991 nan 8.190 nan 0.000 0.424 74 N N 4.031 122.802 118.700 0.118 0.000 2.740 74 N HA -0.223 4.518 4.740 0.000 0.000 0.248 74 N C 1.213 176.774 175.510 0.085 0.000 1.062 74 N CA 1.577 54.684 53.050 0.095 0.000 0.704 74 N CB -1.059 37.487 38.487 0.099 0.000 0.968 74 N HN 1.558 nan 8.380 nan 0.000 0.547 75 G N -0.946 107.902 108.800 0.079 0.000 2.304 75 G HA2 -0.385 3.575 3.960 0.000 0.000 0.252 75 G HA3 -0.385 3.575 3.960 0.000 0.000 0.252 75 G C 0.069 174.993 174.900 0.040 0.000 1.014 75 G CA 0.940 46.074 45.100 0.057 0.000 0.619 75 G HN 0.662 nan 8.290 nan 0.000 0.525 76 K N 0.730 121.160 120.400 0.049 0.000 2.172 76 K HA 0.602 4.922 4.320 0.000 0.000 0.276 76 K C 0.031 176.585 176.600 -0.077 0.000 1.013 76 K CA -0.607 55.644 56.287 -0.060 0.000 0.913 76 K CB 1.349 33.766 32.500 -0.139 0.000 1.055 76 K HN 0.036 nan 8.250 nan 0.000 0.461 77 V N 5.284 125.096 119.914 -0.171 0.000 2.439 77 V HA 0.399 4.519 4.120 0.000 0.000 0.282 77 V C -0.629 175.310 176.094 -0.259 0.000 1.039 77 V CA -0.516 61.738 62.300 -0.076 0.000 0.913 77 V CB 0.587 32.406 31.823 -0.008 0.000 0.983 77 V HN 0.587 nan 8.190 nan 0.000 0.460 78 F N 2.174 122.167 119.950 0.072 0.000 2.546 78 F HA 0.822 5.350 4.527 0.000 0.000 0.320 78 F C 0.302 176.157 175.800 0.091 0.000 1.076 78 F CA -0.651 57.399 58.000 0.082 0.000 0.928 78 F CB 2.081 41.125 39.000 0.073 0.000 1.189 78 F HN 0.544 nan 8.300 nan 0.000 0.465 79 A N 3.264 126.261 122.820 0.295 0.000 2.359 79 A HA 0.882 5.202 4.320 0.000 0.000 0.303 79 A C -1.677 176.094 177.584 0.312 0.000 1.066 79 A CA -0.453 51.736 52.037 0.253 0.000 0.730 79 A CB 0.966 20.101 19.000 0.224 0.000 1.211 79 A HN 0.612 nan 8.150 nan 0.000 0.439 80 L N 0.569 121.953 121.223 0.269 0.000 2.277 80 L HA 0.564 4.904 4.340 0.000 0.000 0.254 80 L C 0.297 177.343 176.870 0.294 0.000 1.044 80 L CA -0.621 54.361 54.840 0.236 0.000 0.842 80 L CB 1.494 43.600 42.059 0.078 0.000 1.422 80 L HN 0.742 nan 8.230 nan 0.000 0.422 81 K N 0.672 121.235 120.400 0.272 0.000 2.368 81 K HA 0.037 4.357 4.320 0.000 0.000 0.282 81 K C -0.478 176.136 176.600 0.022 0.000 1.035 81 K CA -0.180 56.233 56.287 0.210 0.000 0.973 81 K CB 0.435 33.028 32.500 0.154 0.000 0.957 81 K HN 0.500 nan 8.250 nan 0.000 0.474 82 D N 4.358 124.760 120.400 0.003 0.000 2.934 82 D HA -0.011 4.629 4.640 0.000 0.000 0.237 82 D C -0.981 175.310 176.300 -0.014 0.000 1.158 82 D CA 0.466 54.460 54.000 -0.010 0.000 0.971 82 D CB -0.119 40.673 40.800 -0.014 0.000 1.123 82 D HN 0.452 nan 8.370 nan 0.000 0.467 83 Q N 1.698 121.467 119.800 -0.053 0.000 2.406 83 Q HA 0.169 4.509 4.340 0.000 0.000 0.244 83 Q C -1.302 174.633 176.000 -0.108 0.000 0.884 83 Q CA -0.685 55.086 55.803 -0.053 0.000 0.813 83 Q CB 0.887 29.603 28.738 -0.038 0.000 1.368 83 Q HN 0.283 nan 8.270 nan 0.000 0.439 84 C N 4.940 124.196 119.300 -0.072 0.000 2.634 84 C HA 0.095 4.555 4.460 0.000 0.000 0.418 84 C C 1.839 176.817 174.990 -0.020 0.000 1.373 84 C CA -0.237 58.762 59.018 -0.032 0.000 1.756 84 C CB -0.772 26.978 27.740 0.017 0.000 2.589 84 C HN 0.901 nan 8.230 nan 0.000 0.602 85 L N 4.573 125.842 121.223 0.077 0.000 2.465 85 L HA 0.068 4.408 4.340 0.000 0.000 0.224 85 L C 2.191 179.074 176.870 0.021 0.000 1.145 85 L CA 1.639 56.529 54.840 0.082 0.000 0.834 85 L CB -1.495 40.684 42.059 0.199 0.000 0.944 85 L HN 0.921 nan 8.230 nan 0.000 0.451 86 H N 1.537 120.412 119.070 -0.326 0.000 2.267 86 H HA 0.070 4.626 4.556 0.000 0.000 0.302 86 H C 0.864 175.996 175.328 -0.328 0.000 1.056 86 H CA 1.596 57.278 56.048 -0.611 0.000 1.269 86 H CB 0.365 29.267 29.762 -1.434 0.000 1.385 86 H HN 0.317 nan 8.280 nan 0.000 0.501 87 R N -0.722 119.495 120.500 -0.473 0.000 2.659 87 R HA 0.154 4.494 4.340 0.000 0.000 0.418 87 R C 0.490 176.692 176.300 -0.162 0.000 1.076 87 R CA 0.406 56.270 56.100 -0.394 0.000 1.093 87 R CB 1.425 31.395 30.300 -0.550 0.000 1.400 87 R HN 0.643 nan 8.270 nan 0.000 0.583 88 G N 1.558 110.291 108.800 -0.112 0.000 2.168 88 G HA2 -0.306 3.654 3.960 0.000 0.000 0.257 88 G HA3 -0.306 3.654 3.960 0.000 0.000 0.257 88 G C 0.400 175.293 174.900 -0.012 0.000 0.997 88 G CA 0.554 45.623 45.100 -0.051 0.000 0.708 88 G HN 0.292 nan 8.290 nan 0.000 0.520 89 V N -2.834 117.072 119.914 -0.013 0.000 3.003 89 V HA 0.685 4.805 4.120 0.000 0.000 0.305 89 V C 0.881 177.018 176.094 0.071 0.000 1.078 89 V CA -1.133 61.192 62.300 0.041 0.000 1.083 89 V CB 0.937 32.722 31.823 -0.063 0.000 1.039 89 V HN 0.347 nan 8.190 nan 0.000 0.481 90 R N 2.329 122.936 120.500 0.177 0.000 2.298 90 R HA 0.396 4.736 4.340 0.000 0.000 0.310 90 R C 0.986 177.474 176.300 0.313 0.000 1.068 90 R CA -0.359 55.844 56.100 0.172 0.000 0.957 90 R CB 0.929 31.311 30.300 0.136 0.000 1.003 90 R HN 0.768 nan 8.270 nan 0.000 0.454 91 L N 1.638 122.986 121.223 0.208 0.000 2.201 91 L HA -0.172 4.168 4.340 0.000 0.000 0.212 91 L C 2.243 179.291 176.870 0.298 0.000 1.105 91 L CA 1.311 56.317 54.840 0.276 0.000 0.775 91 L CB -0.339 41.810 42.059 0.150 0.000 0.913 91 L HN 0.688 nan 8.230 nan 0.000 0.440 92 S N -1.189 114.615 115.700 0.175 0.000 2.522 92 S HA -0.078 4.392 4.470 0.000 0.000 0.227 92 S C 1.574 176.193 174.600 0.032 0.000 0.986 92 S CA 0.321 58.572 58.200 0.084 0.000 0.929 92 S CB -0.133 63.083 63.200 0.027 0.000 0.769 92 S HN 0.461 nan 8.310 nan 0.000 0.529 93 E N 1.219 121.455 120.200 0.060 0.000 2.106 93 E HA 0.025 4.375 4.350 0.000 0.000 0.192 93 E C 0.875 177.258 176.600 -0.362 0.000 0.984 93 E CA 0.748 57.071 56.400 -0.128 0.000 0.806 93 E CB 0.060 29.699 29.700 -0.101 0.000 0.750 93 E HN 0.445 nan 8.360 nan 0.000 0.458 94 K N 1.014 121.095 120.400 -0.531 0.000 2.752 94 K HA 0.224 4.544 4.320 0.000 0.000 0.199 94 K C -2.849 173.648 176.600 -0.171 0.000 1.069 94 K CA -2.172 53.782 56.287 -0.556 0.000 1.033 94 K CB 1.356 33.211 32.500 -1.075 0.000 1.229 94 K HN -0.210 nan 8.250 nan 0.000 0.572 95 P HA -0.091 nan 4.420 nan 0.000 0.255 95 P C -1.177 176.108 177.300 -0.024 0.000 1.161 95 P CA 0.687 63.785 63.100 -0.003 0.000 0.768 95 P CB 0.486 32.171 31.700 -0.026 0.000 0.746 96 T N 3.905 118.449 114.554 -0.017 0.000 3.008 96 T HA 0.327 4.677 4.350 0.000 0.000 0.328 96 T C -0.851 173.634 174.700 -0.357 0.000 1.020 96 T CA -0.199 61.783 62.100 -0.196 0.000 1.043 96 T CB 0.167 68.986 68.868 -0.081 0.000 1.010 96 T HN 0.267 nan 8.240 nan 0.000 0.466 97 C N 2.911 121.963 119.300 -0.414 0.000 2.346 97 C HA 0.481 4.941 4.460 0.000 0.000 0.326 97 C C 1.068 175.835 174.990 -0.372 0.000 1.224 97 C CA -0.812 58.016 59.018 -0.316 0.000 1.408 97 C CB -0.568 27.104 27.740 -0.114 0.000 2.089 97 C HN 0.988 nan 8.230 nan 0.000 0.456 98 F N 1.328 121.302 119.950 0.040 0.000 2.698 98 F HA 0.122 4.649 4.527 0.000 0.000 0.295 98 F C 1.708 177.517 175.800 0.015 0.000 1.124 98 F CA 0.304 58.320 58.000 0.027 0.000 1.426 98 F CB 0.219 39.231 39.000 0.021 0.000 1.120 98 F HN 0.648 nan 8.300 nan 0.000 0.583 99 T N -3.827 110.813 114.554 0.143 0.000 2.865 99 T HA 0.306 4.656 4.350 0.000 0.000 0.294 99 T C 0.576 175.294 174.700 0.030 0.000 1.119 99 T CA -0.932 61.217 62.100 0.082 0.000 1.007 99 T CB 2.122 71.033 68.868 0.071 0.000 1.225 99 T HN -0.274 nan 8.240 nan 0.000 0.515 100 K N 0.747 121.158 120.400 0.018 0.000 2.362 100 K HA 0.016 4.336 4.320 0.000 0.000 0.200 100 K C 1.831 178.398 176.600 -0.055 0.000 1.046 100 K CA 1.282 57.569 56.287 -0.001 0.000 0.952 100 K CB -0.163 32.348 32.500 0.018 0.000 0.753 100 K HN 0.779 nan 8.250 nan 0.000 0.466 101 S N -0.580 115.083 115.700 -0.061 0.000 2.554 101 S HA 0.055 4.525 4.470 0.000 0.000 0.226 101 S C 0.609 175.135 174.600 -0.123 0.000 0.980 101 S CA -0.409 57.716 58.200 -0.126 0.000 0.939 101 S CB 0.054 63.211 63.200 -0.072 0.000 0.832 101 S HN 0.218 nan 8.310 nan 0.000 0.486 102 T N -0.974 113.541 114.554 -0.066 0.000 2.778 102 T HA 0.765 5.115 4.350 0.000 0.000 0.293 102 T C -1.060 173.647 174.700 0.012 0.000 1.144 102 T CA -0.889 61.203 62.100 -0.013 0.000 1.010 102 T CB 1.575 70.464 68.868 0.035 0.000 1.325 102 T HN 0.371 nan 8.240 nan 0.000 0.515 103 I N 0.491 121.112 120.570 0.084 0.000 2.644 103 I HA 0.619 4.789 4.170 0.000 0.000 0.291 103 I C -1.271 174.966 176.117 0.200 0.000 1.180 103 I CA -0.372 60.989 61.300 0.103 0.000 1.040 103 I CB 2.085 40.153 38.000 0.114 0.000 1.255 103 I HN 0.857 nan 8.210 nan 0.000 0.422 104 S N 5.372 121.156 115.700 0.140 0.000 2.607 104 S HA 0.424 4.894 4.470 0.000 0.000 0.303 104 S C -0.952 173.790 174.600 0.238 0.000 1.086 104 S CA -0.557 57.769 58.200 0.211 0.000 0.995 104 S CB 1.767 65.117 63.200 0.249 0.000 1.084 104 S HN 0.741 nan 8.310 nan 0.000 0.507 105 C N 4.379 123.833 119.300 0.257 0.000 2.415 105 C HA 0.363 4.823 4.460 0.000 0.000 0.369 105 C C 1.780 176.802 174.990 0.054 0.000 1.279 105 C CA -0.799 58.276 59.018 0.096 0.000 1.886 105 C CB -1.028 26.762 27.740 0.082 0.000 2.468 105 C HN 1.036 nan 8.230 nan 0.000 0.553 106 W N 4.079 125.473 121.300 0.156 0.000 2.611 106 W HA -0.054 4.606 4.660 0.000 0.000 0.251 106 W C 1.408 178.021 176.519 0.156 0.000 1.265 106 W CA 0.292 57.711 57.345 0.123 0.000 1.295 106 W CB -1.294 28.191 29.460 0.041 0.000 1.129 106 W HN 0.914 nan 8.180 nan 0.000 0.630 107 Y N 1.354 121.348 120.300 -0.510 0.000 2.170 107 Y HA -0.150 4.400 4.550 0.000 0.000 0.280 107 Y C 1.697 177.333 175.900 -0.440 0.000 1.097 107 Y CA 1.790 59.566 58.100 -0.540 0.000 1.087 107 Y CB -0.334 37.599 38.460 -0.877 0.000 1.016 107 Y HN -0.097 nan 8.280 nan 0.000 0.485 108 H N -1.189 117.923 119.070 0.070 0.000 2.592 108 H HA 0.282 4.838 4.556 0.000 0.000 0.279 108 H C 0.975 176.381 175.328 0.130 0.000 1.089 108 H CA 0.461 56.534 56.048 0.041 0.000 1.150 108 H CB 0.893 30.606 29.762 -0.082 0.000 1.575 108 H HN 0.572 nan 8.280 nan 0.000 0.547 109 G N 0.444 109.388 108.800 0.240 0.000 2.143 109 G HA2 -0.312 3.648 3.960 0.000 0.000 0.249 109 G HA3 -0.312 3.648 3.960 0.000 0.000 0.249 109 G C -0.166 174.862 174.900 0.213 0.000 0.981 109 G CA -0.395 44.844 45.100 0.231 0.000 0.665 109 G HN 0.198 nan 8.290 nan 0.000 0.528 110 F N 1.921 121.829 119.950 -0.070 0.000 2.608 110 F HA 0.421 4.948 4.527 0.000 0.000 0.380 110 F C 1.263 176.817 175.800 -0.409 0.000 1.083 110 F CA 0.595 58.434 58.000 -0.267 0.000 1.266 110 F CB 0.826 39.703 39.000 -0.204 0.000 1.076 110 F HN -0.020 nan 8.300 nan 0.000 0.574 111 T N 5.485 119.754 114.554 -0.475 0.000 2.807 111 T HA 0.608 4.958 4.350 0.000 0.000 0.279 111 T C -0.827 173.497 174.700 -0.627 0.000 0.993 111 T CA -0.414 61.468 62.100 -0.364 0.000 0.970 111 T CB 0.543 69.346 68.868 -0.108 0.000 0.950 111 T HN 0.129 nan 8.240 nan 0.000 0.441 112 F N 1.013 121.004 119.950 0.068 0.000 2.522 112 F HA 0.445 4.972 4.527 0.000 0.000 0.324 112 F C 0.476 176.279 175.800 0.006 0.000 1.077 112 F CA -1.477 56.548 58.000 0.041 0.000 0.944 112 F CB 1.076 40.111 39.000 0.059 0.000 1.175 112 F HN 0.417 nan 8.300 nan 0.000 0.468 113 D N 1.917 122.414 120.400 0.162 0.000 2.343 113 D HA 0.195 4.835 4.640 0.000 0.000 0.255 113 D C 0.990 177.308 176.300 0.029 0.000 1.187 113 D CA 0.135 54.168 54.000 0.054 0.000 0.875 113 D CB 0.877 41.699 40.800 0.037 0.000 1.136 113 D HN 0.539 nan 8.370 nan 0.000 0.469 114 L N 2.850 124.013 121.223 -0.099 0.000 2.079 114 L HA -0.132 4.208 4.340 0.000 0.000 0.210 114 L C 2.068 178.880 176.870 -0.098 0.000 1.081 114 L CA 1.113 55.821 54.840 -0.219 0.000 0.752 114 L CB -0.301 41.335 42.059 -0.705 0.000 0.896 114 L HN 0.545 nan 8.230 nan 0.000 0.433 115 E N -0.041 120.118 120.200 -0.069 0.000 2.076 115 E HA -0.160 4.190 4.350 0.000 0.000 0.190 115 E C 1.990 178.661 176.600 0.119 0.000 0.979 115 E CA 1.854 58.337 56.400 0.139 0.000 0.807 115 E CB 0.090 29.860 29.700 0.117 0.000 0.761 115 E HN 0.454 nan 8.360 nan 0.000 0.454 116 T N -4.648 109.948 114.554 0.070 0.000 2.990 116 T HA 0.329 4.679 4.350 0.000 0.000 0.250 116 T C 1.576 176.311 174.700 0.059 0.000 1.041 116 T CA 0.470 62.605 62.100 0.059 0.000 1.010 116 T CB 0.480 69.377 68.868 0.047 0.000 1.003 116 T HN 0.321 nan 8.240 nan 0.000 0.499 117 G N 1.836 110.685 108.800 0.082 0.000 2.184 117 G HA2 -0.308 3.652 3.960 0.000 0.000 0.264 117 G HA3 -0.308 3.652 3.960 0.000 0.000 0.264 117 G C 0.015 175.032 174.900 0.195 0.000 0.975 117 G CA 0.455 45.619 45.100 0.107 0.000 0.642 117 G HN 0.860 nan 8.290 nan 0.000 0.536 118 K N 0.185 120.675 120.400 0.150 0.000 2.382 118 K HA 0.403 4.723 4.320 0.000 0.000 0.275 118 K C 0.498 177.201 176.600 0.172 0.000 1.009 118 K CA -0.801 55.572 56.287 0.144 0.000 0.970 118 K CB 0.290 32.830 32.500 0.066 0.000 0.934 118 K HN 0.247 nan 8.250 nan 0.000 0.479 119 L N 7.045 128.349 121.223 0.134 0.000 2.454 119 L HA 0.026 4.366 4.340 0.000 0.000 0.284 119 L C 0.673 177.459 176.870 -0.139 0.000 1.139 119 L CA 0.276 55.068 54.840 -0.081 0.000 0.911 119 L CB 0.592 42.609 42.059 -0.070 0.000 1.262 119 L HN 0.604 nan 8.230 nan 0.000 0.453 120 V N 1.614 121.433 119.914 -0.159 0.000 2.788 120 V HA 0.264 4.384 4.120 0.000 0.000 0.251 120 V C 0.924 176.918 176.094 -0.167 0.000 1.068 120 V CA 1.222 63.448 62.300 -0.123 0.000 1.090 120 V CB -0.473 31.305 31.823 -0.075 0.000 0.710 120 V HN 0.873 nan 8.190 nan 0.000 0.467 121 T N -1.095 113.311 114.554 -0.248 0.000 2.663 121 T HA 0.571 4.921 4.350 0.000 0.000 0.305 121 T C -2.138 172.349 174.700 -0.355 0.000 1.660 121 T CA -0.415 61.531 62.100 -0.257 0.000 0.976 121 T CB 1.469 70.236 68.868 -0.167 0.000 1.705 121 T HN 0.213 nan 8.240 nan 0.000 0.494 122 I N 2.729 123.108 120.570 -0.319 0.000 2.500 122 I HA 0.308 4.478 4.170 0.000 0.000 0.286 122 I C 1.580 177.592 176.117 -0.175 0.000 1.063 122 I CA -0.893 60.214 61.300 -0.323 0.000 1.062 122 I CB 2.077 39.792 38.000 -0.475 0.000 1.223 122 I HN 0.529 nan 8.210 nan 0.000 0.435 123 V N 4.623 124.476 119.914 -0.102 0.000 2.242 123 V HA -0.378 3.742 4.120 0.000 0.000 0.257 123 V C 1.843 177.874 176.094 -0.104 0.000 1.073 123 V CA 2.815 65.050 62.300 -0.108 0.000 1.058 123 V CB -0.556 31.224 31.823 -0.072 0.000 0.664 123 V HN 0.931 nan 8.190 nan 0.000 0.451 124 A N -0.791 121.988 122.820 -0.068 0.000 2.610 124 A HA 0.411 4.731 4.320 0.000 0.000 0.286 124 A C 0.663 178.207 177.584 -0.067 0.000 1.306 124 A CA 0.358 52.360 52.037 -0.058 0.000 0.942 124 A CB -0.294 18.692 19.000 -0.023 0.000 1.112 124 A HN 0.544 nan 8.150 nan 0.000 0.527 125 N N -0.018 118.621 118.700 -0.102 0.000 2.635 125 N HA 0.124 4.864 4.740 0.000 0.000 0.252 125 N C -2.361 173.057 175.510 -0.153 0.000 1.589 125 N CA -0.839 52.141 53.050 -0.117 0.000 0.828 125 N CB 0.877 39.289 38.487 -0.125 0.000 1.403 125 N HN 0.035 nan 8.380 nan 0.000 0.518 126 P HA -0.053 nan 4.420 nan 0.000 0.231 126 P C -0.060 177.166 177.300 -0.123 0.000 1.158 126 P CA 1.122 64.141 63.100 -0.134 0.000 0.763 126 P CB 0.425 32.061 31.700 -0.107 0.000 0.805 127 E N -0.788 119.346 120.200 -0.111 0.000 2.583 127 E HA 0.064 4.414 4.350 0.000 0.000 0.213 127 E C 0.353 176.894 176.600 -0.099 0.000 0.989 127 E CA -0.394 55.950 56.400 -0.094 0.000 0.991 127 E CB 0.212 29.870 29.700 -0.070 0.000 1.040 127 E HN 0.274 nan 8.360 nan 0.000 0.481 128 D N 2.352 122.675 120.400 -0.129 0.000 2.488 128 D HA -0.068 4.573 4.640 0.000 0.000 0.238 128 D C 1.081 177.314 176.300 -0.112 0.000 1.138 128 D CA 0.409 54.334 54.000 -0.125 0.000 0.873 128 D CB 1.006 41.700 40.800 -0.177 0.000 1.183 128 D HN 0.136 nan 8.370 nan 0.000 0.458 129 K N 2.925 123.278 120.400 -0.078 0.000 2.362 129 K HA -0.157 4.163 4.320 0.000 0.000 0.200 129 K C 1.893 178.456 176.600 -0.061 0.000 1.046 129 K CA 0.517 56.768 56.287 -0.061 0.000 0.952 129 K CB -0.024 32.452 32.500 -0.040 0.000 0.753 129 K HN 0.274 nan 8.250 nan 0.000 0.466 130 L N 1.761 122.939 121.223 -0.075 0.000 2.217 130 L HA 0.140 4.480 4.340 0.000 0.000 0.211 130 L C 0.645 177.460 176.870 -0.092 0.000 1.107 130 L CA 0.821 55.626 54.840 -0.058 0.000 0.783 130 L CB -0.081 41.956 42.059 -0.036 0.000 0.919 130 L HN 0.161 nan 8.230 nan 0.000 0.442 131 I N 0.626 121.103 120.570 -0.156 0.000 2.826 131 I HA 0.039 4.209 4.170 0.000 0.000 0.295 131 I C 1.662 177.721 176.117 -0.097 0.000 1.213 131 I CA 0.981 62.178 61.300 -0.171 0.000 1.436 131 I CB -0.255 37.626 38.000 -0.198 0.000 1.348 131 I HN 0.492 nan 8.210 nan 0.000 0.570 132 G N 3.893 112.647 108.800 -0.077 0.000 2.212 132 G HA2 -0.360 3.600 3.960 0.000 0.000 0.266 132 G HA3 -0.360 3.600 3.960 0.000 0.000 0.266 132 G C 0.886 175.777 174.900 -0.014 0.000 0.978 132 G CA 0.783 45.859 45.100 -0.039 0.000 0.632 132 G HN 0.775 nan 8.290 nan 0.000 0.537 133 T N -3.009 111.539 114.554 -0.011 0.000 3.107 133 T HA 0.501 4.852 4.350 0.000 0.000 0.249 133 T C 0.742 175.460 174.700 0.029 0.000 1.096 133 T CA 1.678 63.782 62.100 0.006 0.000 1.012 133 T CB 0.739 69.608 68.868 0.002 0.000 0.977 133 T HN 1.319 nan 8.240 nan 0.000 0.527 134 T N -1.499 113.084 114.554 0.049 0.000 2.658 134 T HA 0.616 4.966 4.350 0.000 0.000 0.306 134 T C -1.199 173.578 174.700 0.128 0.000 1.544 134 T CA 0.158 62.306 62.100 0.082 0.000 0.991 134 T CB 1.147 70.074 68.868 0.099 0.000 1.774 134 T HN 0.812 nan 8.240 nan 0.000 0.479 135 G N -0.254 108.644 108.800 0.163 0.000 2.320 135 G HA2 0.530 4.490 3.960 0.000 0.000 0.296 135 G HA3 0.530 4.490 3.960 0.000 0.000 0.296 135 G C -1.030 173.942 174.900 0.120 0.000 1.306 135 G CA 0.155 45.398 45.100 0.239 0.000 0.836 135 G HN 1.593 nan 8.290 nan 0.000 0.517 136 V N -1.914 118.011 119.914 0.018 0.000 2.834 136 V HA 0.848 4.968 4.120 0.000 0.000 0.313 136 V C 0.542 176.582 176.094 -0.090 0.000 1.060 136 V CA -0.473 61.758 62.300 -0.116 0.000 0.989 136 V CB 1.200 32.814 31.823 -0.348 0.000 1.041 136 V HN 0.947 nan 8.190 nan 0.000 0.459 137 T N 3.244 117.730 114.554 -0.112 0.000 2.940 137 T HA 0.399 4.749 4.350 0.000 0.000 0.309 137 T C 0.463 174.938 174.700 -0.374 0.000 1.056 137 T CA 0.524 62.482 62.100 -0.236 0.000 1.137 137 T CB 0.350 69.048 68.868 -0.282 0.000 0.976 137 T HN 1.222 nan 8.240 nan 0.000 0.547 138 T N 0.207 114.502 114.554 -0.431 0.000 2.918 138 T HA 0.646 4.996 4.350 0.000 0.000 0.286 138 T C -1.238 173.094 174.700 -0.613 0.000 1.026 138 T CA -0.867 61.038 62.100 -0.325 0.000 1.031 138 T CB 0.765 69.588 68.868 -0.075 0.000 1.046 138 T HN 0.479 nan 8.240 nan 0.000 0.479 139 Y N 0.693 121.029 120.300 0.060 0.000 2.338 139 Y HA 0.477 5.027 4.550 0.000 0.000 0.333 139 Y C -2.534 173.399 175.900 0.056 0.000 0.968 139 Y CA -2.688 55.437 58.100 0.041 0.000 1.123 139 Y CB 1.682 40.143 38.460 0.001 0.000 1.165 139 Y HN 0.506 nan 8.280 nan 0.000 0.452 140 P HA 0.029 nan 4.420 nan 0.000 0.264 140 P C -0.832 176.607 177.300 0.232 0.000 1.183 140 P CA 0.138 63.314 63.100 0.126 0.000 0.763 140 P CB 0.694 32.396 31.700 0.003 0.000 0.807 141 V N 3.953 124.039 119.914 0.286 0.000 2.680 141 V HA 0.374 4.494 4.120 0.000 0.000 0.309 141 V C -0.349 175.978 176.094 0.387 0.000 1.052 141 V CA -0.295 62.211 62.300 0.344 0.000 0.908 141 V CB 1.820 33.725 31.823 0.137 0.000 1.001 141 V HN 0.598 nan 8.190 nan 0.000 0.431 142 H N 3.487 122.738 119.070 0.301 0.000 3.177 142 H HA 0.387 4.943 4.556 0.000 0.000 0.314 142 H C -0.748 174.638 175.328 0.096 0.000 1.059 142 H CA -0.400 55.686 56.048 0.062 0.000 1.515 142 H CB 1.292 30.877 29.762 -0.296 0.000 1.672 142 H HN 0.812 nan 8.280 nan 0.000 0.514 143 E N 4.080 124.443 120.200 0.271 0.000 2.197 143 E HA 0.514 4.864 4.350 0.000 0.000 0.281 143 E C -1.296 175.440 176.600 0.227 0.000 0.995 143 E CA -0.732 55.789 56.400 0.202 0.000 0.808 143 E CB 1.405 31.158 29.700 0.088 0.000 1.093 143 E HN 0.280 nan 8.360 nan 0.000 0.394 144 V N 5.424 125.461 119.914 0.204 0.000 2.852 144 V HA 0.204 4.324 4.120 0.000 0.000 0.300 144 V C -1.248 174.924 176.094 0.131 0.000 1.205 144 V CA -0.715 61.680 62.300 0.158 0.000 0.940 144 V CB 1.822 33.731 31.823 0.143 0.000 1.047 144 V HN 0.962 nan 8.190 nan 0.000 0.429 145 N N 4.640 123.400 118.700 0.100 0.000 2.699 145 N HA -0.205 4.535 4.740 0.000 0.000 0.256 145 N C 1.085 176.661 175.510 0.110 0.000 0.993 145 N CA 1.974 55.080 53.050 0.094 0.000 0.759 145 N CB -0.969 37.573 38.487 0.091 0.000 0.906 145 N HN 1.940 nan 8.380 nan 0.000 0.541 146 G N -1.582 107.283 108.800 0.108 0.000 2.176 146 G HA2 -0.329 3.631 3.960 0.000 0.000 0.253 146 G HA3 -0.329 3.631 3.960 0.000 0.000 0.253 146 G C 0.069 175.074 174.900 0.174 0.000 0.979 146 G CA 0.639 45.820 45.100 0.136 0.000 0.641 146 G HN 0.440 nan 8.290 nan 0.000 0.530 147 M N 0.333 119.989 119.600 0.095 0.000 2.393 147 M HA 0.600 5.080 4.480 0.000 0.000 0.316 147 M C -0.294 175.903 176.300 -0.171 0.000 1.087 147 M CA -0.687 54.549 55.300 -0.106 0.000 0.937 147 M CB 2.276 34.698 32.600 -0.297 0.000 1.668 147 M HN 0.028 nan 8.290 nan 0.000 0.438 148 I N 3.175 123.560 120.570 -0.307 0.000 2.330 148 I HA 0.344 4.514 4.170 0.000 0.000 0.286 148 I C -1.107 174.803 176.117 -0.344 0.000 1.025 148 I CA -0.292 60.905 61.300 -0.172 0.000 1.197 148 I CB 0.472 38.421 38.000 -0.084 0.000 1.358 148 I HN 0.494 nan 8.210 nan 0.000 0.467 149 F N 5.498 125.402 119.950 -0.077 0.000 2.397 149 F HA 0.570 5.097 4.527 0.000 0.000 0.331 149 F C 0.210 176.173 175.800 0.272 0.000 1.090 149 F CA -0.657 57.333 58.000 -0.017 0.000 1.065 149 F CB 1.640 40.599 39.000 -0.068 0.000 1.184 149 F HN 0.008 nan 8.300 nan 0.000 0.499 150 V N 3.222 123.396 119.914 0.434 0.000 2.709 150 V HA 0.253 4.373 4.120 0.000 0.000 0.308 150 V C -1.060 175.102 176.094 0.113 0.000 1.062 150 V CA -0.970 61.502 62.300 0.286 0.000 0.901 150 V CB 2.021 33.894 31.823 0.084 0.000 1.003 150 V HN 0.521 nan 8.190 nan 0.000 0.425 151 F N 5.315 124.968 119.950 -0.494 0.000 2.423 151 F HA 0.485 5.012 4.527 0.000 0.000 0.356 151 F C 0.164 175.795 175.800 -0.282 0.000 1.170 151 F CA -0.413 57.066 58.000 -0.868 0.000 1.163 151 F CB 0.740 38.841 39.000 -1.499 0.000 1.318 151 F HN 0.283 nan 8.300 nan 0.000 0.569 152 V N 7.681 127.317 119.914 -0.463 0.000 2.405 152 V HA 0.327 4.447 4.120 0.000 0.000 0.264 152 V C 0.073 175.890 176.094 -0.460 0.000 1.048 152 V CA -0.234 61.882 62.300 -0.306 0.000 0.966 152 V CB 0.048 31.738 31.823 -0.221 0.000 1.015 152 V HN 0.766 nan 8.190 nan 0.000 0.477 153 R N 3.048 123.461 120.500 -0.145 0.000 2.888 153 R HA 0.710 5.050 4.340 0.000 0.000 0.264 153 R C -0.700 175.623 176.300 0.038 0.000 1.045 153 R CA -1.037 54.931 56.100 -0.221 0.000 0.962 153 R CB 1.897 32.084 30.300 -0.189 0.000 1.210 153 R HN 0.524 nan 8.270 nan 0.000 0.479 154 E N 0.449 120.673 120.200 0.039 0.000 2.392 154 E HA 0.000 4.351 4.350 0.000 0.000 0.259 154 E C -0.117 176.549 176.600 0.110 0.000 1.108 154 E CA -0.491 55.964 56.400 0.092 0.000 0.916 154 E CB 0.607 30.376 29.700 0.115 0.000 0.989 154 E HN 0.529 nan 8.360 nan 0.000 0.432 155 D N 1.383 121.825 120.400 0.071 0.000 2.182 155 D HA -0.165 4.475 4.640 0.000 0.000 0.201 155 D C 1.023 177.352 176.300 0.048 0.000 0.986 155 D CA 1.325 55.347 54.000 0.036 0.000 0.847 155 D CB -0.136 40.676 40.800 0.021 0.000 0.942 155 D HN 0.477 nan 8.370 nan 0.000 0.467 156 D N -0.939 119.507 120.400 0.077 0.000 2.369 156 D HA -0.076 4.564 4.640 0.000 0.000 0.211 156 D C 0.213 176.567 176.300 0.089 0.000 1.077 156 D CA -0.588 53.449 54.000 0.062 0.000 0.842 156 D CB -0.963 39.860 40.800 0.037 0.000 0.947 156 D HN 0.061 nan 8.370 nan 0.000 0.509 157 F N 2.463 122.425 119.950 0.019 0.000 2.533 157 F HA 0.274 4.801 4.527 0.000 0.000 0.378 157 F C -2.010 173.809 175.800 0.031 0.000 1.070 157 F CA -2.119 55.908 58.000 0.045 0.000 1.172 157 F CB 0.449 39.506 39.000 0.094 0.000 1.085 157 F HN -0.212 nan 8.300 nan 0.000 0.552 158 P HA 0.031 nan 4.420 nan 0.000 0.268 158 P C -0.026 177.244 177.300 -0.049 0.000 1.205 158 P CA 0.003 62.999 63.100 -0.172 0.000 0.771 158 P CB 0.736 32.284 31.700 -0.253 0.000 0.858 159 D N 1.652 122.056 120.400 0.006 0.000 2.117 159 D HA -0.152 4.488 4.640 0.000 0.000 0.197 159 D C 1.409 177.706 176.300 -0.005 0.000 0.987 159 D CA 1.479 55.497 54.000 0.030 0.000 0.829 159 D CB -0.303 40.505 40.800 0.013 0.000 0.961 159 D HN 0.483 nan 8.370 nan 0.000 0.460 160 E N 0.565 120.741 120.200 -0.040 0.000 2.219 160 E HA -0.135 4.215 4.350 0.000 0.000 0.198 160 E C 1.036 177.604 176.600 -0.053 0.000 0.998 160 E CA 0.979 57.351 56.400 -0.047 0.000 0.818 160 E CB -0.079 29.587 29.700 -0.058 0.000 0.741 160 E HN 0.284 nan 8.360 nan 0.000 0.477 161 D N -0.476 119.869 120.400 -0.092 0.000 2.339 161 D HA 0.023 4.663 4.640 0.000 0.000 0.217 161 D C -0.303 176.089 176.300 0.154 0.000 1.050 161 D CA 0.049 54.006 54.000 -0.071 0.000 0.856 161 D CB 0.326 40.878 40.800 -0.414 0.000 0.922 161 D HN -0.033 nan 8.370 nan 0.000 0.518 162 V N 4.482 124.453 119.914 0.096 0.000 2.485 162 V HA 0.081 4.201 4.120 0.000 0.000 0.287 162 V C -1.516 174.472 176.094 -0.176 0.000 1.022 162 V CA -0.738 61.417 62.300 -0.241 0.000 1.067 162 V CB 0.394 31.978 31.823 -0.397 0.000 0.967 162 V HN 0.082 nan 8.190 nan 0.000 0.479 163 P HA 0.426 nan 4.420 nan 0.000 0.278 163 P C -2.862 174.446 177.300 0.013 0.000 1.266 163 P CA -2.159 60.923 63.100 -0.030 0.000 0.807 163 P CB 0.417 32.186 31.700 0.115 0.000 1.094 164 P HA 0.065 nan 4.420 nan 0.000 0.271 164 P C 1.056 178.094 177.300 -0.437 0.000 1.216 164 P CA -0.330 62.571 63.100 -0.331 0.000 0.776 164 P CB 0.256 31.663 31.700 -0.490 0.000 0.881 165 L N 4.037 124.753 121.223 -0.845 0.000 2.089 165 L HA -0.247 4.093 4.340 0.000 0.000 0.213 165 L C 2.061 178.488 176.870 -0.738 0.000 1.079 165 L CA 2.455 56.432 54.840 -1.438 0.000 0.758 165 L CB -1.520 39.484 42.059 -1.758 0.000 0.891 165 L HN 0.441 nan 8.230 nan 0.000 0.433 166 A N -1.556 120.961 122.820 -0.505 0.000 2.024 166 A HA -0.268 4.052 4.320 0.000 0.000 0.220 166 A C 2.102 179.635 177.584 -0.085 0.000 1.164 166 A CA 1.861 53.727 52.037 -0.286 0.000 0.643 166 A CB -1.165 17.727 19.000 -0.181 0.000 0.806 166 A HN 0.788 nan 8.150 nan 0.000 0.451 167 H N -1.489 117.483 119.070 -0.164 0.000 2.521 167 H HA -0.050 4.506 4.556 0.000 0.000 0.286 167 H C 0.315 175.611 175.328 -0.053 0.000 1.034 167 H CA 0.690 56.693 56.048 -0.076 0.000 1.278 167 H CB 0.272 30.037 29.762 0.006 0.000 1.386 167 H HN 0.386 nan 8.280 nan 0.000 0.567 168 D N 0.313 120.748 120.400 0.058 0.000 2.501 168 D HA 0.220 4.860 4.640 0.000 0.000 0.226 168 D C -0.329 175.924 176.300 -0.079 0.000 1.198 168 D CA 0.146 54.187 54.000 0.067 0.000 0.830 168 D CB 0.637 41.592 40.800 0.258 0.000 1.014 168 D HN 0.209 nan 8.370 nan 0.000 0.496 169 L N 0.302 121.407 121.223 -0.197 0.000 2.354 169 L HA 0.478 4.818 4.340 0.000 0.000 0.264 169 L C -2.291 174.377 176.870 -0.336 0.000 1.008 169 L CA -2.269 52.406 54.840 -0.276 0.000 0.819 169 L CB 2.348 44.192 42.059 -0.358 0.000 1.339 169 L HN -0.316 nan 8.230 nan 0.000 0.420 170 P HA -0.037 nan 4.420 nan 0.000 0.269 170 P C -0.782 176.334 177.300 -0.307 0.000 1.211 170 P CA 0.024 62.908 63.100 -0.359 0.000 0.781 170 P CB 0.245 31.904 31.700 -0.069 0.000 0.877 171 F N 0.526 120.439 119.950 -0.061 0.000 2.607 171 F HA 0.043 4.570 4.527 0.000 0.000 0.374 171 F C 1.724 177.437 175.800 -0.145 0.000 1.104 171 F CA 0.385 58.320 58.000 -0.109 0.000 1.296 171 F CB 0.016 38.931 39.000 -0.142 0.000 1.085 171 F HN 0.032 nan 8.300 nan 0.000 0.584 172 R N 2.801 123.284 120.500 -0.028 0.000 2.457 172 R HA 0.592 4.932 4.340 0.000 0.000 0.284 172 R C -1.344 174.798 176.300 -0.263 0.000 1.024 172 R CA -0.694 55.381 56.100 -0.042 0.000 1.025 172 R CB 1.009 31.309 30.300 -0.000 0.000 1.063 172 R HN 0.429 nan 8.270 nan 0.000 0.493 173 F N 1.468 121.512 119.950 0.156 0.000 2.577 173 F HA 0.342 4.870 4.527 0.000 0.000 0.318 173 F C -1.183 174.695 175.800 0.130 0.000 1.065 173 F CA -2.187 55.909 58.000 0.161 0.000 0.929 173 F CB 1.631 40.711 39.000 0.133 0.000 1.237 173 F HN 0.418 nan 8.300 nan 0.000 0.468 174 P HA -0.101 nan 4.420 nan 0.000 0.242 174 P C 1.038 178.456 177.300 0.197 0.000 1.197 174 P CA 0.857 64.160 63.100 0.339 0.000 0.765 174 P CB 0.142 31.984 31.700 0.237 0.000 0.936 175 E N 1.692 121.949 120.200 0.096 0.000 2.108 175 E HA -0.219 4.131 4.350 0.000 0.000 0.203 175 E C 1.246 177.826 176.600 -0.033 0.000 1.022 175 E CA 1.279 57.689 56.400 0.016 0.000 0.823 175 E CB -0.058 29.636 29.700 -0.010 0.000 0.744 175 E HN 0.236 nan 8.360 nan 0.000 0.456 176 R N -0.004 120.416 120.500 -0.134 0.000 2.552 176 R HA 0.218 4.558 4.340 0.000 0.000 0.314 176 R C 1.623 177.942 176.300 0.031 0.000 1.041 176 R CA 0.086 56.075 56.100 -0.185 0.000 1.076 176 R CB 0.665 30.794 30.300 -0.285 0.000 1.290 176 R HN 0.045 nan 8.270 nan 0.000 0.563 177 S N 1.594 117.472 115.700 0.297 0.000 2.399 177 S HA -0.186 4.284 4.470 0.000 0.000 0.231 177 S C 2.317 177.044 174.600 0.211 0.000 1.022 177 S CA 1.872 60.389 58.200 0.527 0.000 0.983 177 S CB 0.112 63.576 63.200 0.440 0.000 0.803 177 S HN 0.690 nan 8.310 nan 0.000 0.480 178 E N 1.300 121.537 120.200 0.062 0.000 2.072 178 E HA -0.149 4.201 4.350 0.000 0.000 0.191 178 E C 1.805 178.365 176.600 -0.067 0.000 0.985 178 E CA 1.386 57.775 56.400 -0.018 0.000 0.801 178 E CB -0.885 28.787 29.700 -0.046 0.000 0.750 178 E HN 0.686 nan 8.360 nan 0.000 0.452 179 Q N -1.723 117.957 119.800 -0.200 0.000 2.079 179 Q HA 0.008 4.348 4.340 0.000 0.000 0.200 179 Q C -0.179 175.571 176.000 -0.417 0.000 0.974 179 Q CA 1.047 56.566 55.803 -0.474 0.000 0.840 179 Q CB 0.028 28.225 28.738 -0.901 0.000 0.898 179 Q HN 0.592 nan 8.270 nan 0.000 0.430 180 F N 1.073 121.197 119.950 0.290 0.000 2.449 180 F HA 0.429 4.956 4.527 0.000 0.000 0.344 180 F C -2.253 173.863 175.800 0.526 0.000 1.180 180 F CA -2.678 55.616 58.000 0.490 0.000 1.209 180 F CB 1.227 40.439 39.000 0.354 0.000 1.440 180 F HN -0.061 nan 8.300 nan 0.000 0.526 181 P HA -0.036 nan 4.420 nan 0.000 0.264 181 P C -0.664 176.689 177.300 0.087 0.000 1.183 181 P CA 0.447 63.637 63.100 0.149 0.000 0.763 181 P CB 0.141 31.853 31.700 0.018 0.000 0.807 182 H N 2.042 120.984 119.070 -0.215 0.000 2.514 182 H HA 0.305 4.861 4.556 0.000 0.000 0.226 182 H C -2.221 172.655 175.328 -0.754 0.000 1.421 182 H CA -2.126 53.491 56.048 -0.718 0.000 1.394 182 H CB 0.082 29.278 29.762 -0.943 0.000 1.701 182 H HN 0.212 nan 8.280 nan 0.000 0.515 183 P HA -0.139 nan 4.420 nan 0.000 0.222 183 P C 0.839 177.909 177.300 -0.383 0.000 1.147 183 P CA 0.739 63.599 63.100 -0.401 0.000 0.790 183 P CB 0.638 32.175 31.700 -0.272 0.000 0.780 184 L N -2.153 118.739 121.223 -0.552 0.000 2.591 184 L HA 0.154 4.494 4.340 0.000 0.000 0.228 184 L C 0.402 177.222 176.870 -0.083 0.000 1.133 184 L CA -0.172 54.445 54.840 -0.371 0.000 0.880 184 L CB -0.493 41.301 42.059 -0.441 0.000 1.033 184 L HN 0.111 nan 8.230 nan 0.000 0.450 185 W N -2.094 119.160 121.300 -0.077 0.000 3.275 185 W HA 0.511 5.171 4.660 0.000 0.000 0.306 185 W C -3.107 173.420 176.519 0.014 0.000 1.259 185 W CA -2.127 55.169 57.345 -0.082 0.000 1.194 185 W CB -0.344 29.025 29.460 -0.151 0.000 1.375 185 W HN -0.388 nan 8.180 nan 0.000 0.564 186 P HA 0.130 nan 4.420 nan 0.000 0.272 186 P C -0.028 177.387 177.300 0.192 0.000 1.230 186 P CA 0.095 63.291 63.100 0.159 0.000 0.788 186 P CB 1.006 32.713 31.700 0.013 0.000 0.949 187 S N 0.505 116.326 115.700 0.202 0.000 2.552 187 S HA 0.097 4.567 4.470 0.000 0.000 0.289 187 S C 0.508 175.120 174.600 0.021 0.000 1.304 187 S CA -0.026 58.189 58.200 0.026 0.000 1.063 187 S CB -0.346 63.001 63.200 0.245 0.000 0.848 187 S HN 0.358 nan 8.310 nan 0.000 0.499 188 S N 4.921 120.562 115.700 -0.099 0.000 2.545 188 S HA 0.337 4.807 4.470 0.000 0.000 0.275 188 S C -1.826 172.861 174.600 0.145 0.000 1.299 188 S CA -0.938 57.255 58.200 -0.013 0.000 1.048 188 S CB 0.487 63.625 63.200 -0.104 0.000 0.938 188 S HN 0.552 nan 8.310 nan 0.000 0.496 189 P HA 0.266 nan 4.420 nan 0.000 0.276 189 P C -0.634 176.817 177.300 0.253 0.000 1.252 189 P CA -0.499 62.701 63.100 0.166 0.000 0.802 189 P CB 1.013 32.776 31.700 0.105 0.000 1.035 190 S N -0.388 115.431 115.700 0.198 0.000 2.578 190 S HA 0.242 4.712 4.470 0.000 0.000 0.301 190 S C 1.225 175.881 174.600 0.094 0.000 1.091 190 S CA -0.844 57.453 58.200 0.160 0.000 1.032 190 S CB 0.850 64.088 63.200 0.063 0.000 1.064 190 S HN 0.138 nan 8.310 nan 0.000 0.508 191 V N 4.270 124.193 119.914 0.015 0.000 2.720 191 V HA -0.115 4.005 4.120 0.000 0.000 0.256 191 V C 1.907 178.002 176.094 0.002 0.000 1.082 191 V CA 1.691 64.019 62.300 0.047 0.000 1.101 191 V CB -0.773 31.086 31.823 0.060 0.000 0.693 191 V HN 0.760 nan 8.190 nan 0.000 0.479 192 L N -1.005 120.182 121.223 -0.060 0.000 2.341 192 L HA 0.055 4.395 4.340 0.000 0.000 0.214 192 L C 0.661 177.525 176.870 -0.011 0.000 1.115 192 L CA 0.189 54.986 54.840 -0.071 0.000 0.820 192 L CB -0.366 41.614 42.059 -0.131 0.000 0.944 192 L HN 0.306 nan 8.230 nan 0.000 0.452 193 D N 0.929 121.340 120.400 0.018 0.000 2.423 193 D HA 0.015 4.655 4.640 0.000 0.000 0.238 193 D C -0.201 176.119 176.300 0.033 0.000 1.142 193 D CA 0.223 54.243 54.000 0.033 0.000 0.884 193 D CB 0.549 41.383 40.800 0.055 0.000 1.199 193 D HN -0.060 nan 8.370 nan 0.000 0.438 194 D N 0.731 121.148 120.400 0.028 0.000 2.424 194 D HA 0.050 4.690 4.640 0.000 0.000 0.244 194 D C 0.706 177.023 176.300 0.028 0.000 1.134 194 D CA 0.300 54.316 54.000 0.027 0.000 0.881 194 D CB 0.118 40.931 40.800 0.022 0.000 1.191 194 D HN 0.400 nan 8.370 nan 0.000 0.445 195 N N -0.652 118.066 118.700 0.031 0.000 2.828 195 N HA -0.218 4.522 4.740 0.000 0.000 0.248 195 N C -0.511 175.017 175.510 0.030 0.000 1.044 195 N CA 0.493 53.561 53.050 0.030 0.000 0.851 195 N CB -0.622 37.878 38.487 0.022 0.000 1.136 195 N HN 0.487 nan 8.380 nan 0.000 0.572 196 A N 0.593 123.436 122.820 0.039 0.000 2.440 196 A HA 0.522 4.842 4.320 0.000 0.000 0.251 196 A C 0.439 178.059 177.584 0.060 0.000 1.089 196 A CA 0.074 52.139 52.037 0.046 0.000 0.779 196 A CB 0.669 19.711 19.000 0.070 0.000 1.022 196 A HN 0.073 nan 8.150 nan 0.000 0.492 197 V N 3.385 123.340 119.914 0.068 0.000 2.513 197 V HA 0.437 4.557 4.120 0.000 0.000 0.299 197 V C -0.157 176.013 176.094 0.125 0.000 1.035 197 V CA -0.513 61.838 62.300 0.086 0.000 0.889 197 V CB 1.726 33.648 31.823 0.165 0.000 0.988 197 V HN 0.652 nan 8.190 nan 0.000 0.440 198 V N 4.360 124.258 119.914 -0.025 0.000 2.459 198 V HA 0.580 4.700 4.120 0.000 0.000 0.295 198 V C -0.709 175.176 176.094 -0.349 0.000 1.029 198 V CA -0.560 61.742 62.300 0.003 0.000 0.874 198 V CB 1.585 33.505 31.823 0.160 0.000 0.985 198 V HN 0.839 nan 8.190 nan 0.000 0.438 199 H N 2.509 121.496 119.070 -0.138 0.000 2.782 199 H HA 0.807 5.363 4.556 0.000 0.000 0.347 199 H C 0.261 175.326 175.328 -0.437 0.000 1.038 199 H CA 0.272 55.935 56.048 -0.642 0.000 1.255 199 H CB 2.119 31.017 29.762 -1.441 0.000 1.623 199 H HN 0.958 nan 8.280 nan 0.000 0.525 200 G N 1.455 110.128 108.800 -0.212 0.000 2.399 200 G HA2 0.414 4.374 3.960 0.000 0.000 0.256 200 G HA3 0.414 4.374 3.960 0.000 0.000 0.256 200 G C -1.413 173.533 174.900 0.076 0.000 1.236 200 G CA -0.276 44.886 45.100 0.103 0.000 0.914 200 G HN 0.594 nan 8.290 nan 0.000 0.482 201 M N -1.020 118.706 119.600 0.211 0.000 2.833 201 M HA 0.715 5.195 4.480 0.000 0.000 0.270 201 M C -1.490 174.765 176.300 -0.076 0.000 1.209 201 M CA -1.035 54.338 55.300 0.122 0.000 0.826 201 M CB 2.170 34.752 32.600 -0.030 0.000 1.657 201 M HN 1.173 nan 8.290 nan 0.000 0.492 202 H N -0.874 117.973 119.070 -0.371 0.000 2.806 202 H HA 0.912 5.468 4.556 0.000 0.000 0.367 202 H C -1.687 173.356 175.328 -0.475 0.000 1.136 202 H CA -0.875 54.691 56.048 -0.804 0.000 1.178 202 H CB 1.513 30.047 29.762 -2.046 0.000 1.718 202 H HN 0.930 nan 8.280 nan 0.000 0.540 203 R N 0.887 121.226 120.500 -0.267 0.000 2.740 203 R HA 0.559 4.899 4.340 0.000 0.000 0.273 203 R C -1.338 174.835 176.300 -0.210 0.000 0.998 203 R CA -1.109 54.884 56.100 -0.178 0.000 0.900 203 R CB 1.189 31.444 30.300 -0.075 0.000 1.223 203 R HN 0.554 nan 8.270 nan 0.000 0.466 204 T N 1.271 115.665 114.554 -0.268 0.000 2.870 204 T HA 0.322 4.672 4.350 0.000 0.000 0.300 204 T C 0.350 174.554 174.700 -0.826 0.000 0.989 204 T CA 0.206 62.017 62.100 -0.482 0.000 1.139 204 T CB 0.949 69.574 68.868 -0.405 0.000 0.920 204 T HN 0.666 nan 8.240 nan 0.000 0.537 205 G N 1.844 110.040 108.800 -1.007 0.000 2.371 205 G HA2 0.598 4.558 3.960 0.000 0.000 0.326 205 G HA3 0.598 4.558 3.960 0.000 0.000 0.326 205 G C -0.889 173.377 174.900 -1.057 0.000 1.127 205 G CA -0.781 43.660 45.100 -1.098 0.000 0.885 205 G HN 0.633 nan 8.290 nan 0.000 0.477 206 F N 1.660 121.514 119.950 -0.160 0.000 2.350 206 F HA 0.637 5.164 4.527 0.000 0.000 0.365 206 F C 0.927 176.737 175.800 0.017 0.000 1.122 206 F CA 0.183 58.140 58.000 -0.072 0.000 1.139 206 F CB 1.532 40.491 39.000 -0.069 0.000 1.220 206 F HN 0.876 nan 8.300 nan 0.000 0.499 207 G N 2.359 111.251 108.800 0.153 0.000 2.326 207 G HA2 -0.019 3.941 3.960 0.000 0.000 0.413 207 G HA3 -0.019 3.941 3.960 0.000 0.000 0.413 207 G C -1.698 173.319 174.900 0.195 0.000 1.444 207 G CA -1.458 43.728 45.100 0.144 0.000 1.002 207 G HN 0.631 nan 8.290 nan 0.000 0.649 208 N N 0.512 119.277 118.700 0.109 0.000 2.454 208 N HA 0.166 4.906 4.740 0.000 0.000 0.254 208 N C 1.799 177.270 175.510 -0.065 0.000 1.228 208 N CA 0.533 53.623 53.050 0.066 0.000 0.900 208 N CB 0.302 38.819 38.487 0.051 0.000 1.089 208 N HN 0.743 nan 8.380 nan 0.000 0.449 209 W N 4.247 125.468 121.300 -0.130 0.000 2.374 209 W HA -0.118 4.542 4.660 0.000 0.000 0.288 209 W C 0.943 177.346 176.519 -0.193 0.000 1.218 209 W CA 0.489 57.686 57.345 -0.246 0.000 1.245 209 W CB -0.558 28.869 29.460 -0.055 0.000 1.126 209 W HN 0.551 nan 8.180 nan 0.000 0.545 210 R N 0.343 120.076 120.500 -1.278 0.000 2.081 210 R HA -0.158 4.182 4.340 0.000 0.000 0.235 210 R C 2.338 178.374 176.300 -0.440 0.000 1.131 210 R CA 1.958 57.403 56.100 -1.092 0.000 0.960 210 R CB -0.452 29.190 30.300 -1.097 0.000 0.856 210 R HN 0.107 nan 8.270 nan 0.000 0.436 211 I N 0.687 121.023 120.570 -0.391 0.000 2.315 211 I HA -0.165 4.005 4.170 0.000 0.000 0.248 211 I C 2.427 178.301 176.117 -0.404 0.000 1.117 211 I CA 1.183 62.245 61.300 -0.398 0.000 1.404 211 I CB -1.308 36.470 38.000 -0.370 0.000 1.071 211 I HN 0.161 nan 8.210 nan 0.000 0.419 212 A N -0.126 122.433 122.820 -0.436 0.000 1.898 212 A HA -0.247 4.073 4.320 0.000 0.000 0.216 212 A C 2.649 179.764 177.584 -0.783 0.000 1.181 212 A CA 1.646 53.395 52.037 -0.480 0.000 0.620 212 A CB -1.277 17.378 19.000 -0.574 0.000 0.819 212 A HN 0.528 nan 8.150 nan 0.000 0.442 213 C N 0.209 118.964 119.300 -0.909 0.000 2.432 213 C HA -0.116 4.344 4.460 0.000 0.000 0.277 213 C C 2.505 177.025 174.990 -0.782 0.000 1.249 213 C CA 1.563 59.856 59.018 -1.208 0.000 1.725 213 C CB -1.383 26.117 27.740 -0.399 0.000 2.028 213 C HN 0.693 nan 8.230 nan 0.000 0.477 214 E N 0.415 120.266 120.200 -0.581 0.000 2.333 214 E HA -0.198 4.152 4.350 0.000 0.000 0.198 214 E C 1.983 177.990 176.600 -0.988 0.000 1.007 214 E CA 0.923 56.865 56.400 -0.763 0.000 0.845 214 E CB -0.414 29.048 29.700 -0.397 0.000 0.766 214 E HN 0.729 nan 8.360 nan 0.000 0.507 215 N N 1.318 119.566 118.700 -0.753 0.000 2.058 215 N HA -0.142 4.598 4.740 0.000 0.000 0.191 215 N C 2.069 177.022 175.510 -0.929 0.000 1.037 215 N CA 1.622 54.221 53.050 -0.751 0.000 0.848 215 N CB -0.347 37.807 38.487 -0.554 0.000 1.021 215 N HN 0.162 nan 8.380 nan 0.000 0.422 216 G N 0.508 108.934 108.800 -0.624 0.000 2.503 216 G HA2 -0.253 3.707 3.960 0.000 0.000 0.221 216 G HA3 -0.253 3.707 3.960 0.000 0.000 0.221 216 G C 1.108 175.874 174.900 -0.223 0.000 1.131 216 G CA 1.181 46.087 45.100 -0.323 0.000 0.756 216 G HN 0.569 nan 8.290 nan 0.000 0.572 217 F N -0.329 119.472 119.950 -0.247 0.000 2.684 217 F HA 0.450 4.977 4.527 0.000 0.000 0.298 217 F C -0.115 175.605 175.800 -0.133 0.000 1.120 217 F CA -1.568 56.325 58.000 -0.179 0.000 1.332 217 F CB 0.061 38.940 39.000 -0.203 0.000 0.986 217 F HN -0.139 nan 8.300 nan 0.000 0.524 218 D N 1.850 122.039 120.400 -0.351 0.000 2.313 218 D HA 0.072 4.712 4.640 0.000 0.000 0.239 218 D C 0.352 176.717 176.300 0.108 0.000 1.142 218 D CA -0.022 53.885 54.000 -0.155 0.000 0.847 218 D CB 0.635 41.282 40.800 -0.255 0.000 1.082 218 D HN 0.197 nan 8.370 nan 0.000 0.480 219 N N 2.533 121.242 118.700 0.015 0.000 2.521 219 N HA -0.026 4.714 4.740 0.000 0.000 0.188 219 N C 0.832 176.377 175.510 0.058 0.000 1.146 219 N CA 0.111 53.157 53.050 -0.007 0.000 0.893 219 N CB 0.648 39.006 38.487 -0.216 0.000 0.975 219 N HN 0.447 nan 8.380 nan 0.000 0.451 220 A N 0.299 123.170 122.820 0.085 0.000 2.197 220 A HA -0.038 4.282 4.320 0.000 0.000 0.210 220 A C 1.777 179.376 177.584 0.026 0.000 1.180 220 A CA 0.024 52.100 52.037 0.065 0.000 0.846 220 A CB -0.494 18.553 19.000 0.078 0.000 0.884 220 A HN 0.407 nan 8.150 nan 0.000 0.487 221 H N 1.294 120.337 119.070 -0.044 0.000 2.524 221 H HA -0.041 4.515 4.556 0.000 0.000 0.282 221 H C 1.576 176.868 175.328 -0.060 0.000 1.016 221 H CA 1.238 57.239 56.048 -0.078 0.000 1.270 221 H CB -0.603 29.083 29.762 -0.127 0.000 1.394 221 H HN 0.575 nan 8.280 nan 0.000 0.568 222 I N -0.728 119.443 120.570 -0.664 0.000 2.908 222 I HA -0.179 3.991 4.170 0.000 0.000 0.271 222 I C 2.184 178.196 176.117 -0.176 0.000 1.275 222 I CA 0.587 61.630 61.300 -0.429 0.000 1.446 222 I CB -0.623 37.290 38.000 -0.145 0.000 1.092 222 I HN 0.097 nan 8.210 nan 0.000 0.482 223 L N 1.816 122.946 121.223 -0.155 0.000 2.131 223 L HA -0.114 4.226 4.340 0.000 0.000 0.210 223 L C 2.417 179.211 176.870 -0.126 0.000 1.092 223 L CA 1.666 56.458 54.840 -0.080 0.000 0.759 223 L CB -0.408 41.620 42.059 -0.052 0.000 0.903 223 L HN 0.304 nan 8.230 nan 0.000 0.435 224 V N -2.977 116.784 119.914 -0.256 0.000 2.867 224 V HA -0.214 3.906 4.120 0.000 0.000 0.260 224 V C 1.887 177.720 176.094 -0.434 0.000 1.099 224 V CA 1.599 63.694 62.300 -0.341 0.000 1.122 224 V CB -1.481 30.087 31.823 -0.425 0.000 0.708 224 V HN 0.541 nan 8.190 nan 0.000 0.490 225 H N 1.148 120.119 119.070 -0.165 0.000 2.586 225 H HA 0.163 4.719 4.556 0.000 0.000 0.273 225 H C 2.054 177.399 175.328 0.028 0.000 0.997 225 H CA 0.682 56.635 56.048 -0.159 0.000 1.177 225 H CB 0.215 29.788 29.762 -0.314 0.000 1.471 225 H HN 0.663 nan 8.280 nan 0.000 0.538 226 K N 0.757 121.225 120.400 0.114 0.000 2.127 226 K HA -0.169 4.151 4.320 0.000 0.000 0.208 226 K C 0.296 177.057 176.600 0.268 0.000 1.047 226 K CA 2.042 58.422 56.287 0.156 0.000 0.927 226 K CB 0.057 32.615 32.500 0.098 0.000 0.716 226 K HN 0.003 nan 8.250 nan 0.000 0.450 227 D N 0.335 120.862 120.400 0.211 0.000 2.369 227 D HA 0.071 4.711 4.640 0.000 0.000 0.211 227 D C -0.430 176.013 176.300 0.238 0.000 1.077 227 D CA -0.127 54.009 54.000 0.226 0.000 0.842 227 D CB -0.072 40.769 40.800 0.068 0.000 0.947 227 D HN 0.161 nan 8.370 nan 0.000 0.509 228 N N 0.714 119.573 118.700 0.265 0.000 2.458 228 N HA -0.018 4.722 4.740 0.000 0.000 0.258 228 N C 1.346 177.024 175.510 0.281 0.000 1.219 228 N CA 0.355 53.560 53.050 0.258 0.000 0.902 228 N CB 0.935 39.627 38.487 0.341 0.000 1.076 228 N HN -0.075 nan 8.380 nan 0.000 0.455 229 T N 1.741 116.405 114.554 0.183 0.000 2.699 229 T HA -0.176 4.174 4.350 0.000 0.000 0.268 229 T C 1.865 176.594 174.700 0.049 0.000 1.036 229 T CA 0.794 62.967 62.100 0.121 0.000 1.147 229 T CB -0.147 68.756 68.868 0.058 0.000 0.862 229 T HN 0.569 nan 8.240 nan 0.000 0.446 230 I N 1.020 121.588 120.570 -0.003 0.000 2.361 230 I HA -0.163 4.007 4.170 0.000 0.000 0.251 230 I C 2.168 177.974 176.117 -0.519 0.000 1.133 230 I CA 0.976 62.118 61.300 -0.263 0.000 1.413 230 I CB -0.070 37.757 38.000 -0.287 0.000 1.073 230 I HN 0.059 nan 8.210 nan 0.000 0.424 231 V N 0.715 120.499 119.914 -0.215 0.000 2.343 231 V HA -0.323 3.797 4.120 0.000 0.000 0.247 231 V C 2.098 177.970 176.094 -0.369 0.000 1.051 231 V CA 2.344 64.512 62.300 -0.220 0.000 1.036 231 V CB -1.068 30.751 31.823 -0.007 0.000 0.654 231 V HN 0.534 nan 8.190 nan 0.000 0.451 232 H N -0.504 118.517 119.070 -0.082 0.000 2.525 232 H HA 0.313 4.869 4.556 0.000 0.000 0.275 232 H C 2.098 177.358 175.328 -0.113 0.000 0.984 232 H CA 0.922 56.933 56.048 -0.061 0.000 1.264 232 H CB -0.153 29.598 29.762 -0.019 0.000 1.432 232 H HN 0.422 nan 8.280 nan 0.000 0.549 233 A N 0.728 123.497 122.820 -0.086 0.000 1.930 233 A HA -0.041 4.279 4.320 0.000 0.000 0.215 233 A C 1.850 179.310 177.584 -0.207 0.000 1.176 233 A CA 1.015 52.978 52.037 -0.123 0.000 0.632 233 A CB -0.051 18.867 19.000 -0.137 0.000 0.819 233 A HN 0.204 nan 8.150 nan 0.000 0.445 234 M N -1.179 118.172 119.600 -0.414 0.000 2.556 234 M HA 0.063 4.543 4.480 0.000 0.000 0.245 234 M C 0.458 176.597 176.300 -0.269 0.000 1.128 234 M CA 0.876 55.878 55.300 -0.497 0.000 1.069 234 M CB -0.872 30.976 32.600 -1.253 0.000 1.469 234 M HN 0.506 nan 8.290 nan 0.000 0.494 235 D N 0.300 120.589 120.400 -0.186 0.000 2.751 235 D HA -0.182 4.459 4.640 0.000 0.000 0.233 235 D C -0.643 175.715 176.300 0.097 0.000 1.149 235 D CA 0.374 54.355 54.000 -0.030 0.000 0.682 235 D CB -0.455 40.353 40.800 0.012 0.000 1.068 235 D HN 0.225 nan 8.370 nan 0.000 0.429 236 W N -0.677 120.587 121.300 -0.060 0.000 2.042 236 W HA 0.326 4.986 4.660 0.000 0.000 0.358 236 W C 0.953 177.460 176.519 -0.020 0.000 1.325 236 W CA -0.526 56.790 57.345 -0.047 0.000 1.311 236 W CB 0.060 29.489 29.460 -0.052 0.000 1.210 236 W HN -0.132 nan 8.180 nan 0.000 0.620 237 V N 3.980 124.039 119.914 0.243 0.000 2.204 237 V HA 0.120 4.240 4.120 0.000 0.000 0.264 237 V C -0.428 175.766 176.094 0.167 0.000 1.106 237 V CA -0.695 61.698 62.300 0.154 0.000 0.947 237 V CB 0.039 31.926 31.823 0.107 0.000 1.164 237 V HN 0.230 nan 8.190 nan 0.000 0.461 238 L N 7.948 129.290 121.223 0.198 0.000 2.259 238 L HA 0.610 4.951 4.340 0.000 0.000 0.288 238 L C -1.835 175.128 176.870 0.156 0.000 1.051 238 L CA -1.652 53.318 54.840 0.215 0.000 0.824 238 L CB 1.305 43.536 42.059 0.287 0.000 1.206 238 L HN 0.300 nan 8.230 nan 0.000 0.429 239 P HA 0.064 nan 4.420 nan 0.000 0.272 239 P C 0.975 178.325 177.300 0.083 0.000 1.230 239 P CA -0.296 62.859 63.100 0.092 0.000 0.788 239 P CB 1.032 32.772 31.700 0.067 0.000 0.949 240 L N -0.311 120.951 121.223 0.065 0.000 2.127 240 L HA 0.022 4.362 4.340 0.000 0.000 0.211 240 L C 1.496 178.390 176.870 0.040 0.000 1.089 240 L CA 1.805 56.676 54.840 0.051 0.000 0.757 240 L CB -0.889 41.197 42.059 0.045 0.000 0.899 240 L HN 0.645 nan 8.230 nan 0.000 0.434 241 G N -1.196 107.635 108.800 0.052 0.000 2.451 241 G HA2 0.494 4.454 3.960 0.000 0.000 0.292 241 G HA3 0.494 4.454 3.960 0.000 0.000 0.292 241 G C -1.807 173.142 174.900 0.082 0.000 1.427 241 G CA -0.793 44.341 45.100 0.057 0.000 0.792 241 G HN -0.109 nan 8.290 nan 0.000 0.498 242 L N -0.083 121.213 121.223 0.121 0.000 2.362 242 L HA 0.693 5.033 4.340 0.000 0.000 0.271 242 L C -0.566 176.527 176.870 0.371 0.000 1.002 242 L CA -0.887 54.078 54.840 0.208 0.000 0.818 242 L CB 2.134 44.291 42.059 0.164 0.000 1.298 242 L HN 0.307 nan 8.230 nan 0.000 0.420 243 L N 3.882 125.310 121.223 0.341 0.000 2.346 243 L HA 0.552 4.892 4.340 0.000 0.000 0.276 243 L C -2.300 174.562 176.870 -0.013 0.000 1.006 243 L CA -1.780 53.187 54.840 0.211 0.000 0.817 243 L CB 2.645 44.755 42.059 0.085 0.000 1.272 243 L HN 0.313 nan 8.230 nan 0.000 0.421 244 P HA 0.106 nan 4.420 nan 0.000 0.280 244 P C 0.041 177.095 177.300 -0.410 0.000 1.244 244 P CA -0.254 62.298 63.100 -0.913 0.000 0.784 244 P CB 1.402 32.560 31.700 -0.903 0.000 0.913 245 T N -1.543 112.788 114.554 -0.371 0.000 2.985 245 T HA 0.189 4.539 4.350 0.000 0.000 0.254 245 T C 0.681 175.290 174.700 -0.151 0.000 1.021 245 T CA 0.064 62.051 62.100 -0.188 0.000 0.957 245 T CB -0.195 68.599 68.868 -0.124 0.000 1.047 245 T HN 0.554 nan 8.240 nan 0.000 0.511 246 S N -0.269 115.319 115.700 -0.186 0.000 2.651 246 S HA 0.533 5.003 4.470 0.000 0.000 0.279 246 S C -0.538 174.006 174.600 -0.094 0.000 1.148 246 S CA -0.678 57.456 58.200 -0.109 0.000 0.837 246 S CB 1.660 64.813 63.200 -0.078 0.000 1.138 246 S HN -0.120 nan 8.310 nan 0.000 0.478 247 D N 0.897 121.275 120.400 -0.037 0.000 2.312 247 D HA 0.032 4.672 4.640 0.000 0.000 0.211 247 D C 0.577 176.902 176.300 0.042 0.000 0.964 247 D CA 1.179 55.179 54.000 -0.001 0.000 0.877 247 D CB -0.126 40.683 40.800 0.015 0.000 0.924 247 D HN 0.752 nan 8.370 nan 0.000 0.515 248 D N -0.267 120.165 120.400 0.052 0.000 2.427 248 D HA -0.040 4.600 4.640 0.000 0.000 0.224 248 D C 1.659 178.107 176.300 0.247 0.000 1.157 248 D CA -0.193 53.889 54.000 0.137 0.000 0.828 248 D CB -1.303 39.561 40.800 0.106 0.000 0.974 248 D HN 0.225 nan 8.370 nan 0.000 0.498 249 C N -0.434 118.953 119.300 0.146 0.000 2.422 249 C HA 0.217 4.677 4.460 0.000 0.000 0.286 249 C C 0.851 176.182 174.990 0.568 0.000 1.412 249 C CA -0.475 58.660 59.018 0.196 0.000 1.786 249 C CB -1.397 26.087 27.740 -0.427 0.000 1.835 249 C HN 0.319 nan 8.230 nan 0.000 0.533 250 I N 0.856 121.673 120.570 0.411 0.000 2.498 250 I HA 0.565 4.735 4.170 0.000 0.000 0.290 250 I C -0.051 176.209 176.117 0.238 0.000 1.032 250 I CA -0.486 60.985 61.300 0.285 0.000 1.073 250 I CB 1.758 39.917 38.000 0.265 0.000 1.251 250 I HN 0.128 nan 8.210 nan 0.000 0.426 251 A N 6.357 129.233 122.820 0.094 0.000 2.260 251 A HA 0.700 5.020 4.320 0.000 0.000 0.314 251 A C -0.562 177.078 177.584 0.094 0.000 1.257 251 A CA -0.467 51.686 52.037 0.193 0.000 0.871 251 A CB 0.826 20.013 19.000 0.312 0.000 1.166 251 A HN 0.443 nan 8.150 nan 0.000 0.522 252 V N 3.713 123.704 119.914 0.130 0.000 2.407 252 V HA 0.355 4.475 4.120 0.000 0.000 0.278 252 V C -0.072 176.079 176.094 0.095 0.000 1.037 252 V CA -0.332 62.035 62.300 0.112 0.000 0.900 252 V CB 1.264 33.165 31.823 0.129 0.000 0.983 252 V HN 0.602 nan 8.190 nan 0.000 0.459 253 V N 5.383 125.351 119.914 0.090 0.000 2.417 253 V HA 0.505 4.625 4.120 0.000 0.000 0.291 253 V C 0.279 176.332 176.094 -0.068 0.000 1.024 253 V CA -0.442 61.891 62.300 0.056 0.000 0.861 253 V CB 1.604 33.501 31.823 0.123 0.000 0.985 253 V HN 1.057 nan 8.190 nan 0.000 0.436 254 E N 1.259 121.339 120.200 -0.200 0.000 3.918 254 E HA 0.277 4.627 4.350 0.000 0.000 0.183 254 E C -1.204 175.070 176.600 -0.543 0.000 1.021 254 E CA -0.614 55.432 56.400 -0.591 0.000 1.431 254 E CB 0.436 29.705 29.700 -0.718 0.000 1.140 254 E HN 0.643 nan 8.360 nan 0.000 0.435 255 D N 2.724 122.943 120.400 -0.301 0.000 2.304 255 D HA -0.023 4.617 4.640 0.000 0.000 0.250 255 D C 1.196 177.341 176.300 -0.258 0.000 1.107 255 D CA -0.199 53.676 54.000 -0.209 0.000 0.885 255 D CB 1.167 41.897 40.800 -0.116 0.000 1.192 255 D HN 0.182 nan 8.370 nan 0.000 0.436 256 D N 1.559 121.860 120.400 -0.166 0.000 2.160 256 D HA -0.280 4.360 4.640 0.000 0.000 0.189 256 D C 0.405 176.583 176.300 -0.204 0.000 1.003 256 D CA 1.140 55.067 54.000 -0.120 0.000 0.846 256 D CB -0.190 40.606 40.800 -0.008 0.000 0.949 256 D HN 0.368 nan 8.370 nan 0.000 0.446 257 D N 0.914 121.221 120.400 -0.154 0.000 2.422 257 D HA 0.421 5.061 4.640 0.000 0.000 0.227 257 D C 0.378 176.521 176.300 -0.262 0.000 1.190 257 D CA 0.472 54.368 54.000 -0.173 0.000 0.905 257 D CB 0.405 41.207 40.800 0.003 0.000 1.034 257 D HN 0.463 nan 8.370 nan 0.000 0.507 258 G N 3.528 111.941 108.800 -0.645 0.000 2.351 258 G HA2 -0.017 3.943 3.960 0.000 0.000 0.353 258 G HA3 -0.017 3.943 3.960 0.000 0.000 0.353 258 G C -3.150 171.543 174.900 -0.346 0.000 1.358 258 G CA -1.094 43.815 45.100 -0.319 0.000 0.995 258 G HN 0.265 nan 8.290 nan 0.000 0.611 259 P HA 0.331 nan 4.420 nan 0.000 0.272 259 P C -0.754 176.447 177.300 -0.165 0.000 1.223 259 P CA -0.078 62.890 63.100 -0.220 0.000 0.784 259 P CB 0.503 31.913 31.700 -0.485 0.000 0.923 260 K N 2.043 122.347 120.400 -0.160 0.000 2.367 260 K HA 0.715 5.035 4.320 0.000 0.000 0.263 260 K C 0.317 176.903 176.600 -0.023 0.000 1.000 260 K CA -0.296 55.890 56.287 -0.169 0.000 0.891 260 K CB 1.505 33.868 32.500 -0.228 0.000 1.117 260 K HN 0.778 nan 8.250 nan 0.000 0.443 261 G N 1.523 110.382 108.800 0.097 0.000 2.510 261 G HA2 0.525 4.485 3.960 0.000 0.000 0.277 261 G HA3 0.525 4.485 3.960 0.000 0.000 0.277 261 G C -1.424 173.617 174.900 0.235 0.000 1.223 261 G CA -0.753 44.449 45.100 0.170 0.000 0.887 261 G HN 0.446 nan 8.290 nan 0.000 0.485 262 M N -1.595 118.109 119.600 0.173 0.000 2.531 262 M HA 0.886 5.366 4.480 0.000 0.000 0.286 262 M C -1.414 174.838 176.300 -0.080 0.000 1.232 262 M CA -1.064 54.267 55.300 0.053 0.000 0.877 262 M CB 2.553 35.171 32.600 0.029 0.000 1.726 262 M HN 0.599 nan 8.290 nan 0.000 0.463 263 M N 2.655 122.077 119.600 -0.297 0.000 2.190 263 M HA 0.434 4.914 4.480 0.000 0.000 0.312 263 M C -1.568 174.413 176.300 -0.532 0.000 0.990 263 M CA 0.015 54.977 55.300 -0.563 0.000 0.927 263 M CB 2.185 34.081 32.600 -1.174 0.000 1.571 263 M HN 0.758 nan 8.290 nan 0.000 0.427 264 Q N 3.905 123.495 119.800 -0.349 0.000 2.274 264 Q HA 0.211 4.551 4.340 0.000 0.000 0.256 264 Q C -1.104 174.816 176.000 -0.134 0.000 0.927 264 Q CA 0.026 55.732 55.803 -0.162 0.000 0.939 264 Q CB 0.841 29.474 28.738 -0.176 0.000 1.201 264 Q HN 0.806 nan 8.270 nan 0.000 0.426 265 W N 4.229 125.740 121.300 0.353 0.000 1.303 265 W HA 0.166 4.826 4.660 0.000 0.000 0.478 265 W C -0.214 176.540 176.519 0.391 0.000 0.604 265 W CA -0.476 57.078 57.345 0.349 0.000 2.319 265 W CB -0.218 29.438 29.460 0.326 0.000 1.443 265 W HN 0.351 nan 8.180 nan 0.000 0.249 266 L N 1.516 122.944 121.223 0.341 0.000 2.461 266 L HA 0.120 4.460 4.340 0.000 0.000 0.272 266 L C 0.546 177.715 176.870 0.498 0.000 1.197 266 L CA -0.521 54.453 54.840 0.223 0.000 0.836 266 L CB -0.056 42.032 42.059 0.049 0.000 1.105 266 L HN 0.244 nan 8.230 nan 0.000 0.477 267 F N -0.220 119.838 119.950 0.179 0.000 3.071 267 F HA -0.230 4.297 4.527 0.000 0.000 0.295 267 F C 0.549 176.451 175.800 0.170 0.000 0.919 267 F CA 0.908 59.016 58.000 0.181 0.000 1.050 267 F CB -2.034 37.105 39.000 0.232 0.000 1.040 267 F HN 0.767 nan 8.300 nan 0.000 0.692 268 T N -5.412 109.297 114.554 0.257 0.000 2.754 268 T HA 0.497 4.847 4.350 0.000 0.000 0.296 268 T C 0.608 175.387 174.700 0.132 0.000 1.205 268 T CA -0.316 61.892 62.100 0.180 0.000 1.009 268 T CB 1.732 70.719 68.868 0.198 0.000 1.368 268 T HN -0.186 nan 8.240 nan 0.000 0.509 269 D N 0.080 120.519 120.400 0.065 0.000 2.264 269 D HA 0.012 4.652 4.640 0.000 0.000 0.208 269 D C 1.570 177.883 176.300 0.021 0.000 0.966 269 D CA 0.817 54.836 54.000 0.032 0.000 0.864 269 D CB -0.153 40.644 40.800 -0.006 0.000 0.933 269 D HN 0.599 nan 8.370 nan 0.000 0.499 270 K N -0.765 119.661 120.400 0.043 0.000 2.360 270 K HA -0.079 4.241 4.320 0.000 0.000 0.201 270 K C -0.089 176.358 176.600 -0.255 0.000 1.046 270 K CA 0.574 56.826 56.287 -0.058 0.000 0.945 270 K CB 0.039 32.577 32.500 0.063 0.000 0.750 270 K HN 0.215 nan 8.250 nan 0.000 0.464 271 W N 0.497 121.832 121.300 0.058 0.000 2.631 271 W HA 0.388 5.048 4.660 0.000 0.000 0.321 271 W C -1.083 175.413 176.519 -0.037 0.000 1.004 271 W CA -0.789 56.569 57.345 0.021 0.000 1.291 271 W CB 1.260 30.733 29.460 0.021 0.000 1.300 271 W HN -0.167 nan 8.180 nan 0.000 0.422 272 A N 6.056 128.965 122.820 0.148 0.000 2.289 272 A HA 0.701 5.021 4.320 0.000 0.000 0.298 272 A C -2.200 175.430 177.584 0.076 0.000 1.208 272 A CA -1.475 50.607 52.037 0.074 0.000 0.845 272 A CB 0.221 19.243 19.000 0.036 0.000 1.125 272 A HN 0.301 nan 8.150 nan 0.000 0.517 273 P HA 0.281 nan 4.420 nan 0.000 0.278 273 P C -0.764 176.556 177.300 0.034 0.000 1.238 273 P CA -0.150 62.955 63.100 0.008 0.000 0.794 273 P CB 1.364 33.033 31.700 -0.051 0.000 0.955 274 V N 4.493 124.434 119.914 0.045 0.000 2.304 274 V HA 0.090 4.210 4.120 0.000 0.000 0.278 274 V C 1.025 177.148 176.094 0.048 0.000 1.018 274 V CA -0.146 62.182 62.300 0.046 0.000 0.814 274 V CB 0.833 32.688 31.823 0.052 0.000 1.021 274 V HN 0.382 nan 8.190 nan 0.000 0.440 275 L N 3.565 124.816 121.223 0.046 0.000 2.607 275 L HA 0.450 4.790 4.340 0.000 0.000 0.228 275 L C 0.705 177.605 176.870 0.050 0.000 1.123 275 L CA 0.791 55.663 54.840 0.053 0.000 0.890 275 L CB -0.181 41.910 42.059 0.054 0.000 1.103 275 L HN 0.734 nan 8.230 nan 0.000 0.468 276 E N -0.231 119.995 120.200 0.044 0.000 2.388 276 E HA 0.256 4.606 4.350 0.000 0.000 0.280 276 E C -1.329 175.291 176.600 0.034 0.000 1.019 276 E CA -0.526 55.897 56.400 0.040 0.000 0.806 276 E CB 1.372 31.095 29.700 0.038 0.000 1.246 276 E HN 0.044 nan 8.360 nan 0.000 0.443 277 N N 2.369 121.087 118.700 0.031 0.000 2.685 277 N HA 0.095 4.835 4.740 0.000 0.000 0.252 277 N C 0.121 175.645 175.510 0.023 0.000 1.261 277 N CA 0.062 53.127 53.050 0.026 0.000 0.768 277 N CB 0.771 39.273 38.487 0.025 0.000 1.304 277 N HN 0.431 nan 8.380 nan 0.000 0.536 278 Q N 0.594 120.407 119.800 0.022 0.000 2.152 278 Q HA -0.256 4.085 4.340 0.000 0.000 0.206 278 Q C 1.366 177.376 176.000 0.016 0.000 0.985 278 Q CA 1.516 57.331 55.803 0.020 0.000 0.863 278 Q CB 0.043 28.792 28.738 0.018 0.000 0.904 278 Q HN 0.671 nan 8.270 nan 0.000 0.422 279 E N 0.605 120.814 120.200 0.015 0.000 2.209 279 E HA -0.170 4.180 4.350 0.000 0.000 0.196 279 E C 1.111 177.718 176.600 0.011 0.000 0.993 279 E CA 0.766 57.173 56.400 0.012 0.000 0.819 279 E CB 0.141 29.848 29.700 0.011 0.000 0.745 279 E HN 0.356 nan 8.360 nan 0.000 0.477 280 L N -0.972 120.258 121.223 0.013 0.000 2.808 280 L HA 0.322 4.662 4.340 0.000 0.000 0.246 280 L C 1.030 177.909 176.870 0.014 0.000 1.153 280 L CA 0.150 54.997 54.840 0.011 0.000 0.956 280 L CB 0.776 42.842 42.059 0.012 0.000 1.270 280 L HN 0.274 nan 8.230 nan 0.000 0.528 281 G N 1.468 110.278 108.800 0.016 0.000 2.221 281 G HA2 -0.273 3.687 3.960 0.000 0.000 0.265 281 G HA3 -0.273 3.687 3.960 0.000 0.000 0.265 281 G C -0.092 174.823 174.900 0.024 0.000 1.041 281 G CA 0.121 45.231 45.100 0.018 0.000 0.807 281 G HN 0.254 nan 8.290 nan 0.000 0.502 282 L N -0.730 120.509 121.223 0.028 0.000 2.325 282 L HA 0.817 5.157 4.340 0.000 0.000 0.278 282 L C 0.312 177.206 176.870 0.041 0.000 1.023 282 L CA -0.886 53.976 54.840 0.036 0.000 0.811 282 L CB 2.223 44.303 42.059 0.035 0.000 1.249 282 L HN 0.170 nan 8.230 nan 0.000 0.431 283 K N 2.149 122.579 120.400 0.051 0.000 2.606 283 K HA 0.306 4.626 4.320 0.000 0.000 0.259 283 K C -1.615 175.026 176.600 0.067 0.000 1.001 283 K CA -0.572 55.747 56.287 0.054 0.000 0.881 283 K CB 1.938 34.467 32.500 0.047 0.000 1.288 283 K HN 0.299 nan 8.250 nan 0.000 0.452 284 V N 4.693 124.649 119.914 0.069 0.000 2.403 284 V HA 0.086 4.206 4.120 0.000 0.000 0.265 284 V C 0.055 176.193 176.094 0.075 0.000 1.034 284 V CA 0.102 62.449 62.300 0.078 0.000 1.036 284 V CB 0.620 32.491 31.823 0.081 0.000 1.032 284 V HN 0.626 nan 8.190 nan 0.000 0.478 285 E N 4.754 125.002 120.200 0.079 0.000 2.079 285 E HA 0.527 4.877 4.350 0.000 0.000 0.252 285 E C 0.331 176.975 176.600 0.074 0.000 0.992 285 E CA -0.027 56.417 56.400 0.074 0.000 0.829 285 E CB 1.791 31.537 29.700 0.076 0.000 1.158 285 E HN 0.779 nan 8.360 nan 0.000 0.435 286 G N 1.183 110.029 108.800 0.076 0.000 2.706 286 G HA2 0.484 4.444 3.960 0.000 0.000 0.297 286 G HA3 0.484 4.444 3.960 0.000 0.000 0.297 286 G C 0.114 175.065 174.900 0.084 0.000 1.403 286 G CA -0.550 44.600 45.100 0.084 0.000 0.954 286 G HN 0.366 nan 8.290 nan 0.000 0.500 287 L N -0.391 120.883 121.223 0.085 0.000 2.840 287 L HA 0.321 4.661 4.340 0.000 0.000 0.249 287 L C 1.014 177.935 176.870 0.085 0.000 1.119 287 L CA -0.127 54.759 54.840 0.077 0.000 0.930 287 L CB 0.504 42.601 42.059 0.064 0.000 1.295 287 L HN 0.368 nan 8.230 nan 0.000 0.534 288 K N 2.237 122.704 120.400 0.113 0.000 2.292 288 K HA 0.302 4.622 4.320 0.000 0.000 0.290 288 K C 0.466 177.119 176.600 0.088 0.000 1.083 288 K CA -0.117 56.249 56.287 0.132 0.000 0.918 288 K CB 0.689 33.323 32.500 0.222 0.000 1.089 288 K HN 0.069 nan 8.250 nan 0.000 0.473 289 G N 3.281 112.083 108.800 0.002 0.000 2.432 289 G HA2 0.123 4.084 3.960 0.000 0.000 0.239 289 G HA3 0.123 4.084 3.960 0.000 0.000 0.239 289 G C -0.700 173.989 174.900 -0.351 0.000 1.291 289 G CA -0.339 44.667 45.100 -0.157 0.000 0.863 289 G HN 0.592 nan 8.290 nan 0.000 0.560 290 R N 0.927 121.138 120.500 -0.482 0.000 2.467 290 R HA 0.261 4.601 4.340 0.000 0.000 0.299 290 R C -0.791 175.210 176.300 -0.498 0.000 1.120 290 R CA -0.601 55.159 56.100 -0.566 0.000 0.940 290 R CB 0.110 29.977 30.300 -0.721 0.000 1.161 290 R HN 0.651 nan 8.270 nan 0.000 0.506 291 H N 4.466 123.291 119.070 -0.409 0.000 2.467 291 H HA 0.376 4.932 4.556 0.000 0.000 0.326 291 H C -0.586 174.216 175.328 -0.878 0.000 1.094 291 H CA -0.237 55.218 56.048 -0.989 0.000 1.253 291 H CB 1.206 30.610 29.762 -0.597 0.000 1.439 291 H HN 0.656 nan 8.280 nan 0.000 0.479 292 Y N -0.301 119.379 120.300 -1.034 0.000 2.713 292 Y HA 0.600 5.150 4.550 0.000 0.000 0.335 292 Y C -1.259 174.288 175.900 -0.589 0.000 1.222 292 Y CA -1.359 56.229 58.100 -0.853 0.000 1.061 292 Y CB 1.733 40.014 38.460 -0.297 0.000 1.314 292 Y HN 0.532 nan 8.280 nan 0.000 0.453 293 R N 1.095 121.394 120.500 -0.335 0.000 2.535 293 R HA 0.611 4.951 4.340 0.000 0.000 0.274 293 R C -1.681 174.589 176.300 -0.049 0.000 1.090 293 R CA -0.402 55.644 56.100 -0.089 0.000 0.930 293 R CB 1.994 32.351 30.300 0.095 0.000 1.223 293 R HN 1.061 nan 8.270 nan 0.000 0.441 294 T N 0.263 114.801 114.554 -0.027 0.000 2.895 294 T HA 0.726 5.076 4.350 0.000 0.000 0.283 294 T C -0.299 174.336 174.700 -0.108 0.000 1.014 294 T CA -0.616 61.447 62.100 -0.061 0.000 1.037 294 T CB 1.647 70.507 68.868 -0.015 0.000 1.006 294 T HN 0.596 nan 8.240 nan 0.000 0.468 295 S N 0.454 116.081 115.700 -0.123 0.000 2.579 295 S HA 0.778 5.248 4.470 0.000 0.000 0.272 295 S C -1.275 173.183 174.600 -0.237 0.000 1.141 295 S CA -0.870 57.233 58.200 -0.163 0.000 0.843 295 S CB 1.729 64.888 63.200 -0.068 0.000 1.122 295 S HN 1.307 nan 8.310 nan 0.000 0.468 296 V N 1.406 121.117 119.914 -0.340 0.000 2.888 296 V HA 0.880 5.000 4.120 0.000 0.000 0.309 296 V C -1.069 174.858 176.094 -0.279 0.000 1.114 296 V CA -0.138 61.884 62.300 -0.463 0.000 0.940 296 V CB 1.689 32.891 31.823 -1.034 0.000 1.021 296 V HN 1.698 nan 8.190 nan 0.000 0.426 297 V N 4.100 123.877 119.914 -0.229 0.000 3.040 297 V HA 0.680 4.800 4.120 0.000 0.000 0.312 297 V C -0.413 175.760 176.094 0.131 0.000 1.115 297 V CA -1.101 61.153 62.300 -0.077 0.000 0.998 297 V CB 1.886 33.503 31.823 -0.343 0.000 1.042 297 V HN 0.888 nan 8.190 nan 0.000 0.433 298 L N 3.313 124.688 121.223 0.253 0.000 2.483 298 L HA 0.301 4.641 4.340 0.000 0.000 0.276 298 L C -1.171 175.763 176.870 0.108 0.000 1.213 298 L CA -1.045 53.952 54.840 0.262 0.000 0.843 298 L CB 1.119 43.269 42.059 0.151 0.000 1.107 298 L HN 0.610 nan 8.230 nan 0.000 0.487 299 P HA 0.049 nan 4.420 nan 0.000 0.249 299 P C 0.363 177.921 177.300 0.429 0.000 1.241 299 P CA 0.564 63.644 63.100 -0.033 0.000 0.781 299 P CB 0.455 31.888 31.700 -0.445 0.000 1.088 300 G N -0.837 108.210 108.800 0.413 0.000 2.614 300 G HA2 0.019 3.979 3.960 0.000 0.000 0.223 300 G HA3 0.019 3.979 3.960 0.000 0.000 0.223 300 G C -0.864 174.129 174.900 0.155 0.000 1.171 300 G CA -0.727 44.585 45.100 0.354 0.000 0.938 300 G HN 0.080 nan 8.290 nan 0.000 0.561 301 V N 1.177 121.027 119.914 -0.106 0.000 2.409 301 V HA 0.731 4.851 4.120 0.000 0.000 0.291 301 V C 0.370 176.285 176.094 -0.299 0.000 1.020 301 V CA -1.038 61.044 62.300 -0.364 0.000 0.848 301 V CB 1.631 33.130 31.823 -0.540 0.000 0.990 301 V HN 0.641 nan 8.190 nan 0.000 0.430 302 L N 5.454 126.554 121.223 -0.205 0.000 2.334 302 L HA 0.727 5.067 4.340 0.000 0.000 0.277 302 L C -0.323 176.485 176.870 -0.105 0.000 1.075 302 L CA 0.003 54.780 54.840 -0.105 0.000 0.804 302 L CB 1.291 43.391 42.059 0.069 0.000 1.174 302 L HN 0.832 nan 8.230 nan 0.000 0.438 303 M N 5.471 125.013 119.600 -0.096 0.000 2.259 303 M HA 0.556 5.036 4.480 0.000 0.000 0.304 303 M C -1.834 174.349 176.300 -0.196 0.000 1.019 303 M CA -0.646 54.574 55.300 -0.133 0.000 0.922 303 M CB 1.697 34.315 32.600 0.030 0.000 1.600 303 M HN 0.359 nan 8.290 nan 0.000 0.433 304 V N 4.584 124.319 119.914 -0.299 0.000 2.284 304 V HA 0.332 4.452 4.120 0.000 0.000 0.274 304 V C -0.337 175.588 176.094 -0.282 0.000 1.023 304 V CA -0.676 61.463 62.300 -0.269 0.000 0.808 304 V CB 0.904 32.505 31.823 -0.371 0.000 1.035 304 V HN 0.876 nan 8.190 nan 0.000 0.445 305 E N 3.073 123.088 120.200 -0.308 0.000 2.392 305 E HA 0.151 4.501 4.350 0.000 0.000 0.264 305 E C 0.590 176.834 176.600 -0.593 0.000 1.024 305 E CA -0.070 56.064 56.400 -0.444 0.000 0.903 305 E CB 0.149 29.555 29.700 -0.490 0.000 0.963 305 E HN 0.675 nan 8.360 nan 0.000 0.432 306 N N 1.520 119.889 118.700 -0.552 0.000 2.740 306 N HA -0.173 4.567 4.740 0.000 0.000 0.248 306 N C -1.950 173.373 175.510 -0.311 0.000 1.062 306 N CA 0.598 53.340 53.050 -0.513 0.000 0.704 306 N CB -0.432 37.523 38.487 -0.887 0.000 0.968 306 N HN 0.545 nan 8.380 nan 0.000 0.547 307 W N 0.488 121.536 121.300 -0.420 0.000 2.957 307 W HA 0.432 5.092 4.660 0.000 0.000 0.336 307 W C -2.412 173.897 176.519 -0.350 0.000 1.087 307 W CA -1.707 55.396 57.345 -0.403 0.000 1.235 307 W CB 1.733 30.931 29.460 -0.438 0.000 1.399 307 W HN -0.041 nan 8.180 nan 0.000 0.480 308 P HA 0.084 nan 4.420 nan 0.000 0.255 308 P C -0.368 176.544 177.300 -0.646 0.000 1.248 308 P CA 1.014 63.367 63.100 -1.244 0.000 0.807 308 P CB 1.327 32.475 31.700 -0.921 0.000 1.150 309 E N -0.532 119.448 120.200 -0.366 0.000 2.446 309 E HA 0.266 4.616 4.350 0.000 0.000 0.276 309 E C -0.694 175.809 176.600 -0.162 0.000 0.969 309 E CA -0.947 55.346 56.400 -0.179 0.000 0.800 309 E CB 1.448 31.161 29.700 0.021 0.000 1.341 309 E HN -0.029 nan 8.360 nan 0.000 0.460 310 E N 0.526 120.647 120.200 -0.133 0.000 2.442 310 E HA -0.024 4.327 4.350 0.000 0.000 0.262 310 E C -0.517 175.979 176.600 -0.174 0.000 1.004 310 E CA 0.824 57.086 56.400 -0.231 0.000 0.928 310 E CB 0.087 29.607 29.700 -0.300 0.000 0.937 310 E HN 0.597 nan 8.360 nan 0.000 0.446 311 H N -1.901 117.148 119.070 -0.036 0.000 3.642 311 H HA -0.172 4.384 4.556 0.000 0.000 0.185 311 H C -0.627 174.641 175.328 -0.100 0.000 0.992 311 H CA 0.556 56.576 56.048 -0.047 0.000 1.216 311 H CB -1.100 28.643 29.762 -0.031 0.000 1.055 311 H HN 0.153 nan 8.280 nan 0.000 0.351 312 V N 0.800 120.688 119.914 -0.044 0.000 2.628 312 V HA 0.636 4.757 4.120 0.000 0.000 0.306 312 V C -0.120 175.889 176.094 -0.140 0.000 1.045 312 V CA -0.369 61.873 62.300 -0.096 0.000 0.905 312 V CB 2.083 33.837 31.823 -0.116 0.000 0.997 312 V HN 0.078 nan 8.190 nan 0.000 0.436 313 V N 3.956 123.788 119.914 -0.137 0.000 2.876 313 V HA 0.608 4.729 4.120 0.000 0.000 0.312 313 V C -0.867 175.064 176.094 -0.271 0.000 1.085 313 V CA -0.390 61.760 62.300 -0.249 0.000 0.945 313 V CB 2.138 33.749 31.823 -0.353 0.000 1.017 313 V HN 1.026 nan 8.190 nan 0.000 0.428 314 Q N 3.593 123.202 119.800 -0.318 0.000 2.316 314 Q HA 0.560 4.900 4.340 0.000 0.000 0.264 314 Q C -2.096 173.657 176.000 -0.411 0.000 0.987 314 Q CA -0.516 55.156 55.803 -0.218 0.000 0.852 314 Q CB 1.806 30.517 28.738 -0.046 0.000 1.287 314 Q HN 0.787 nan 8.270 nan 0.000 0.448 315 Y N 1.446 121.733 120.300 -0.023 0.000 2.446 315 Y HA 0.448 4.998 4.550 0.000 0.000 0.345 315 Y C -0.359 175.435 175.900 -0.175 0.000 0.984 315 Y CA -0.809 57.173 58.100 -0.196 0.000 1.058 315 Y CB 2.212 40.507 38.460 -0.274 0.000 1.220 315 Y HN 0.535 nan 8.280 nan 0.000 0.455 316 E N 2.587 122.680 120.200 -0.178 0.000 2.314 316 E HA 0.329 4.679 4.350 0.000 0.000 0.272 316 E C -1.502 174.847 176.600 -0.419 0.000 0.884 316 E CA -0.881 55.422 56.400 -0.162 0.000 0.753 316 E CB 2.577 32.244 29.700 -0.055 0.000 1.213 316 E HN 0.488 nan 8.360 nan 0.000 0.432 317 W N 1.118 122.203 121.300 -0.358 0.000 2.882 317 W HA 0.384 5.044 4.660 0.000 0.000 0.345 317 W C -0.952 175.281 176.519 -0.477 0.000 1.125 317 W CA -0.654 56.518 57.345 -0.289 0.000 1.167 317 W CB 1.654 30.989 29.460 -0.207 0.000 1.431 317 W HN 0.597 nan 8.180 nan 0.000 0.543 318 Y N 0.664 121.291 120.300 0.546 0.000 2.592 318 Y HA 0.260 4.810 4.550 0.000 0.000 0.354 318 Y C 0.100 176.230 175.900 0.383 0.000 1.063 318 Y CA -0.757 57.639 58.100 0.494 0.000 1.205 318 Y CB 0.195 38.864 38.460 0.348 0.000 1.106 318 Y HN -0.143 nan 8.280 nan 0.000 0.649 319 V N 4.730 124.860 119.914 0.359 0.000 2.439 319 V HA 0.168 4.288 4.120 0.000 0.000 0.271 319 V C -1.942 174.123 176.094 -0.048 0.000 1.040 319 V CA -1.788 60.535 62.300 0.038 0.000 1.002 319 V CB 0.416 32.187 31.823 -0.087 0.000 1.000 319 V HN 0.345 nan 8.190 nan 0.000 0.477 320 P HA 0.243 nan 4.420 nan 0.000 0.271 320 P C 0.449 177.662 177.300 -0.144 0.000 1.216 320 P CA 0.148 63.134 63.100 -0.190 0.000 0.771 320 P CB 1.516 32.928 31.700 -0.479 0.000 0.864 321 I N 1.182 121.733 120.570 -0.032 0.000 2.900 321 I HA 0.035 4.205 4.170 0.000 0.000 0.251 321 I C 1.531 177.658 176.117 0.016 0.000 1.102 321 I CA 0.990 62.297 61.300 0.013 0.000 1.457 321 I CB -0.079 37.954 38.000 0.054 0.000 1.285 321 I HN 0.416 nan 8.210 nan 0.000 0.459 322 T N -2.659 111.836 114.554 -0.098 0.000 2.633 322 T HA 0.166 4.516 4.350 0.000 0.000 0.262 322 T C 0.301 174.589 174.700 -0.688 0.000 0.920 322 T CA -0.234 61.628 62.100 -0.395 0.000 1.062 322 T CB 1.029 69.698 68.868 -0.331 0.000 1.390 322 T HN 0.226 nan 8.240 nan 0.000 0.549 323 D N -0.179 119.429 120.400 -1.319 0.000 2.355 323 D HA 0.017 4.657 4.640 0.000 0.000 0.218 323 D C 0.613 176.768 176.300 -0.241 0.000 1.004 323 D CA 0.515 53.995 54.000 -0.866 0.000 0.880 323 D CB -0.228 39.854 40.800 -1.197 0.000 0.911 323 D HN 0.722 nan 8.370 nan 0.000 0.528 324 D N -0.329 119.935 120.400 -0.226 0.000 2.582 324 D HA 0.042 4.682 4.640 0.000 0.000 0.246 324 D C -0.204 176.072 176.300 -0.040 0.000 1.334 324 D CA -0.253 53.677 54.000 -0.116 0.000 0.805 324 D CB -0.148 40.453 40.800 -0.332 0.000 1.087 324 D HN 0.110 nan 8.370 nan 0.000 0.499 325 T N -2.250 112.292 114.554 -0.021 0.000 2.900 325 T HA 0.627 4.977 4.350 0.000 0.000 0.303 325 T C -0.752 173.987 174.700 0.065 0.000 1.142 325 T CA -0.812 61.275 62.100 -0.023 0.000 1.007 325 T CB 2.539 71.357 68.868 -0.083 0.000 1.156 325 T HN 0.336 nan 8.240 nan 0.000 0.490 326 H N -0.082 118.944 119.070 -0.072 0.000 3.017 326 H HA 0.692 5.248 4.556 0.000 0.000 0.346 326 H C -1.682 173.598 175.328 -0.080 0.000 1.286 326 H CA -0.748 55.294 56.048 -0.011 0.000 1.120 326 H CB 1.830 31.684 29.762 0.153 0.000 1.860 326 H HN 0.659 nan 8.280 nan 0.000 0.542 327 E N 1.408 121.574 120.200 -0.057 0.000 2.081 327 E HA 0.187 4.537 4.350 0.000 0.000 0.276 327 E C -1.631 175.063 176.600 0.156 0.000 0.950 327 E CA -0.720 55.549 56.400 -0.218 0.000 0.776 327 E CB 0.283 29.610 29.700 -0.622 0.000 1.094 327 E HN 0.425 nan 8.360 nan 0.000 0.402 328 Y N 5.018 125.298 120.300 -0.034 0.000 2.404 328 Y HA 0.389 4.939 4.550 0.000 0.000 0.344 328 Y C -1.315 174.611 175.900 0.042 0.000 0.995 328 Y CA -0.970 57.201 58.100 0.118 0.000 1.201 328 Y CB 0.268 38.788 38.460 0.100 0.000 1.151 328 Y HN 0.483 nan 8.280 nan 0.000 0.517 329 W N 5.470 126.558 121.300 -0.354 0.000 2.520 329 W HA 0.541 5.201 4.660 0.000 0.000 0.323 329 W C -0.552 175.698 176.519 -0.448 0.000 1.062 329 W CA -0.797 56.377 57.345 -0.285 0.000 1.215 329 W CB 1.311 30.751 29.460 -0.033 0.000 1.340 329 W HN 0.492 nan 8.180 nan 0.000 0.516 330 E N 4.509 124.658 120.200 -0.086 0.000 2.302 330 E HA 0.447 4.797 4.350 0.000 0.000 0.263 330 E C -1.236 175.490 176.600 0.210 0.000 0.897 330 E CA -0.429 55.938 56.400 -0.056 0.000 0.809 330 E CB 0.968 30.503 29.700 -0.274 0.000 1.270 330 E HN 0.569 nan 8.360 nan 0.000 0.410 331 I N 1.056 121.816 120.570 0.317 0.000 2.969 331 I HA 0.589 4.759 4.170 0.000 0.000 0.307 331 I C -1.595 174.699 176.117 0.296 0.000 1.149 331 I CA -1.194 60.323 61.300 0.362 0.000 1.008 331 I CB 1.944 40.259 38.000 0.525 0.000 1.232 331 I HN 0.346 nan 8.210 nan 0.000 0.435 332 L N 4.669 126.057 121.223 0.274 0.000 2.346 332 L HA 0.734 5.074 4.340 0.000 0.000 0.276 332 L C -0.817 176.282 176.870 0.381 0.000 1.006 332 L CA -1.035 53.963 54.840 0.263 0.000 0.817 332 L CB 2.097 44.310 42.059 0.257 0.000 1.272 332 L HN 0.423 nan 8.230 nan 0.000 0.421 333 V N 3.077 123.164 119.914 0.288 0.000 2.680 333 V HA 0.649 4.769 4.120 0.000 0.000 0.309 333 V C -0.462 175.630 176.094 -0.003 0.000 1.052 333 V CA -0.705 61.745 62.300 0.249 0.000 0.908 333 V CB 2.270 34.278 31.823 0.307 0.000 1.001 333 V HN 0.776 nan 8.190 nan 0.000 0.431 334 R N 2.343 122.698 120.500 -0.241 0.000 2.566 334 R HA 0.614 4.954 4.340 0.000 0.000 0.271 334 R C -1.934 174.192 176.300 -0.290 0.000 1.071 334 R CA -0.524 55.300 56.100 -0.460 0.000 0.915 334 R CB 2.247 31.854 30.300 -1.156 0.000 1.228 334 R HN 0.515 nan 8.270 nan 0.000 0.449 335 V N 4.002 123.827 119.914 -0.149 0.000 2.470 335 V HA 0.169 4.289 4.120 0.000 0.000 0.276 335 V C -0.287 175.752 176.094 -0.093 0.000 1.040 335 V CA -0.070 62.185 62.300 -0.075 0.000 1.008 335 V CB 0.857 32.663 31.823 -0.029 0.000 0.990 335 V HN 0.728 nan 8.190 nan 0.000 0.477 336 C N 8.339 127.615 119.300 -0.040 0.000 2.409 336 C HA 0.342 4.802 4.460 0.000 0.000 0.297 336 C C -0.559 174.443 174.990 0.019 0.000 1.083 336 C CA -0.900 58.117 59.018 -0.002 0.000 1.515 336 C CB 0.965 28.743 27.740 0.065 0.000 1.869 336 C HN 0.727 nan 8.230 nan 0.000 0.413 337 P HA -0.050 nan 4.420 nan 0.000 0.221 337 P C 0.581 177.894 177.300 0.022 0.000 1.150 337 P CA 1.477 64.585 63.100 0.013 0.000 0.800 337 P CB 0.184 31.885 31.700 0.002 0.000 0.787 338 T N -4.318 110.252 114.554 0.027 0.000 2.932 338 T HA 0.308 4.658 4.350 0.000 0.000 0.289 338 T C 0.779 175.507 174.700 0.047 0.000 1.039 338 T CA -0.606 61.514 62.100 0.032 0.000 1.024 338 T CB 1.774 70.656 68.868 0.025 0.000 1.090 338 T HN -0.306 nan 8.240 nan 0.000 0.496 339 D N 0.175 120.602 120.400 0.045 0.000 2.149 339 D HA -0.154 4.486 4.640 0.000 0.000 0.198 339 D C 1.740 178.078 176.300 0.062 0.000 0.990 339 D CA 1.417 55.450 54.000 0.055 0.000 0.839 339 D CB -0.027 40.799 40.800 0.044 0.000 0.948 339 D HN 0.790 nan 8.370 nan 0.000 0.460 340 E N 0.669 120.899 120.200 0.049 0.000 2.106 340 E HA -0.142 4.208 4.350 0.000 0.000 0.192 340 E C 1.480 178.121 176.600 0.068 0.000 0.984 340 E CA 1.453 57.882 56.400 0.048 0.000 0.806 340 E CB -0.280 29.438 29.700 0.030 0.000 0.750 340 E HN 0.223 nan 8.360 nan 0.000 0.458 341 D N -0.043 120.399 120.400 0.069 0.000 2.117 341 D HA -0.098 4.542 4.640 0.000 0.000 0.198 341 D C 2.022 178.417 176.300 0.159 0.000 0.982 341 D CA 0.873 54.925 54.000 0.087 0.000 0.828 341 D CB -0.188 40.642 40.800 0.050 0.000 0.967 341 D HN 0.232 nan 8.370 nan 0.000 0.464 342 R N 0.804 121.399 120.500 0.159 0.000 2.081 342 R HA -0.052 4.288 4.340 0.000 0.000 0.235 342 R C 2.252 178.702 176.300 0.250 0.000 1.131 342 R CA 0.925 57.163 56.100 0.231 0.000 0.960 342 R CB -0.062 30.340 30.300 0.169 0.000 0.856 342 R HN 0.190 nan 8.270 nan 0.000 0.436 343 K N 0.458 120.962 120.400 0.172 0.000 2.097 343 K HA -0.083 4.237 4.320 0.000 0.000 0.206 343 K C 2.044 178.759 176.600 0.191 0.000 1.049 343 K CA 0.904 57.284 56.287 0.156 0.000 0.933 343 K CB 0.051 32.611 32.500 0.100 0.000 0.717 343 K HN -0.006 nan 8.250 nan 0.000 0.442 344 K N 0.519 121.031 120.400 0.186 0.000 2.026 344 K HA -0.123 4.197 4.320 0.000 0.000 0.208 344 K C 1.997 178.791 176.600 0.324 0.000 1.048 344 K CA 1.100 57.507 56.287 0.199 0.000 0.929 344 K CB -0.439 32.152 32.500 0.152 0.000 0.713 344 K HN 0.105 nan 8.250 nan 0.000 0.439 345 F N 2.578 122.637 119.950 0.183 0.000 2.146 345 F HA -0.179 4.348 4.527 0.000 0.000 0.298 345 F C 2.548 178.489 175.800 0.235 0.000 1.096 345 F CA 1.468 59.615 58.000 0.246 0.000 1.275 345 F CB -0.524 38.637 39.000 0.268 0.000 1.008 345 F HN 0.052 nan 8.300 nan 0.000 0.480 346 Q N -0.647 119.231 119.800 0.132 0.000 2.084 346 Q HA -0.270 4.070 4.340 0.000 0.000 0.202 346 Q C 2.184 178.133 176.000 -0.086 0.000 0.978 346 Q CA 2.160 57.873 55.803 -0.150 0.000 0.844 346 Q CB -1.027 27.716 28.738 0.009 0.000 0.898 346 Q HN 0.583 nan 8.270 nan 0.000 0.426 347 Y N 0.128 120.410 120.300 -0.030 0.000 2.200 347 Y HA -0.145 4.405 4.550 0.000 0.000 0.290 347 Y C 2.362 178.235 175.900 -0.044 0.000 1.137 347 Y CA 1.999 60.108 58.100 0.015 0.000 1.163 347 Y CB -0.045 38.461 38.460 0.078 0.000 0.988 347 Y HN 0.075 nan 8.280 nan 0.000 0.518 348 R N -1.197 119.351 120.500 0.080 0.000 2.115 348 R HA -0.205 4.135 4.340 0.000 0.000 0.230 348 R C 2.137 178.106 176.300 -0.551 0.000 1.111 348 R CA 1.520 57.489 56.100 -0.218 0.000 0.976 348 R CB -0.633 29.543 30.300 -0.207 0.000 0.870 348 R HN 0.530 nan 8.270 nan 0.000 0.445 349 Y N 1.424 121.441 120.300 -0.472 0.000 2.133 349 Y HA -0.197 4.353 4.550 0.000 0.000 0.287 349 Y C 1.600 177.266 175.900 -0.390 0.000 1.134 349 Y CA 1.933 59.823 58.100 -0.350 0.000 1.133 349 Y CB -0.283 37.863 38.460 -0.524 0.000 0.987 349 Y HN 0.080 nan 8.280 nan 0.000 0.502 350 D N -0.849 119.215 120.400 -0.560 0.000 2.123 350 D HA -0.187 4.453 4.640 0.000 0.000 0.196 350 D C 1.519 177.273 176.300 -0.910 0.000 0.992 350 D CA 1.894 55.425 54.000 -0.782 0.000 0.833 350 D CB -0.369 39.910 40.800 -0.868 0.000 0.954 350 D HN 0.557 nan 8.370 nan 0.000 0.455 351 H N -1.766 116.995 119.070 -0.515 0.000 2.594 351 H HA 0.261 4.817 4.556 0.000 0.000 0.279 351 H C 1.406 176.535 175.328 -0.332 0.000 1.042 351 H CA 0.092 55.876 56.048 -0.439 0.000 1.177 351 H CB 1.101 30.509 29.762 -0.589 0.000 1.524 351 H HN 0.106 nan 8.280 nan 0.000 0.537 352 M N -1.200 118.215 119.600 -0.307 0.000 1.808 352 M HA -0.031 4.449 4.480 0.000 0.000 0.178 352 M C 1.038 177.257 176.300 -0.136 0.000 1.561 352 M CA 0.418 55.577 55.300 -0.235 0.000 0.862 352 M CB -0.207 32.205 32.600 -0.313 0.000 1.567 352 M HN -0.052 nan 8.290 nan 0.000 0.599 353 Y N 1.566 121.782 120.300 -0.140 0.000 2.114 353 Y HA -0.137 4.413 4.550 0.000 0.000 0.284 353 Y C 2.477 178.258 175.900 -0.199 0.000 1.143 353 Y CA 1.859 59.900 58.100 -0.098 0.000 1.135 353 Y CB -1.314 37.178 38.460 0.055 0.000 0.980 353 Y HN 0.287 nan 8.280 nan 0.000 0.499 354 K N 0.262 120.427 120.400 -0.391 0.000 2.009 354 K HA -0.161 4.159 4.320 0.000 0.000 0.210 354 K C -0.685 175.860 176.600 -0.091 0.000 1.049 354 K CA 1.911 57.934 56.287 -0.440 0.000 0.929 354 K CB -1.130 30.840 32.500 -0.884 0.000 0.714 354 K HN 0.210 nan 8.250 nan 0.000 0.440 355 P HA -0.126 nan 4.420 nan 0.000 0.218 355 P C 1.366 178.712 177.300 0.077 0.000 1.152 355 P CA 1.357 64.466 63.100 0.016 0.000 0.826 355 P CB 0.094 31.757 31.700 -0.063 0.000 0.790 356 L N -1.732 119.523 121.223 0.053 0.000 2.354 356 L HA 0.063 4.403 4.340 0.000 0.000 0.212 356 L C 2.532 179.511 176.870 0.182 0.000 1.091 356 L CA 0.704 55.598 54.840 0.090 0.000 0.828 356 L CB -0.343 41.725 42.059 0.015 0.000 0.973 356 L HN 0.040 nan 8.230 nan 0.000 0.461 357 C N -0.865 118.550 119.300 0.191 0.000 2.742 357 C HA 0.091 4.551 4.460 0.000 0.000 0.284 357 C C 2.491 177.667 174.990 0.310 0.000 1.481 357 C CA -0.344 58.838 59.018 0.273 0.000 1.809 357 C CB -0.439 27.430 27.740 0.215 0.000 1.991 357 C HN 0.296 nan 8.230 nan 0.000 0.660 358 L N 0.347 121.685 121.223 0.193 0.000 2.083 358 L HA -0.084 4.256 4.340 0.000 0.000 0.209 358 L C 0.861 177.758 176.870 0.045 0.000 1.083 358 L CA 1.409 56.313 54.840 0.107 0.000 0.752 358 L CB -0.788 41.270 42.059 -0.003 0.000 0.899 358 L HN 0.549 nan 8.230 nan 0.000 0.433 359 H N -1.343 117.828 119.070 0.169 0.000 2.533 359 H HA 0.426 4.982 4.556 0.000 0.000 0.343 359 H C 0.753 176.190 175.328 0.182 0.000 1.160 359 H CA 0.362 56.502 56.048 0.153 0.000 1.218 359 H CB 1.810 31.619 29.762 0.078 0.000 1.566 359 H HN 0.148 nan 8.280 nan 0.000 0.522 360 G N 2.255 111.249 108.800 0.325 0.000 5.259 360 G HA2 -0.375 3.585 3.960 0.000 0.000 0.288 360 G HA3 -0.375 3.585 3.960 0.000 0.000 0.288 360 G C 1.074 176.162 174.900 0.314 0.000 1.534 360 G CA 0.651 45.909 45.100 0.263 0.000 1.031 360 G HN 0.537 nan 8.290 nan 0.000 0.724 361 F N 2.675 122.764 119.950 0.233 0.000 2.051 361 F HA 0.063 4.590 4.527 0.000 0.000 0.296 361 F C 2.502 178.506 175.800 0.340 0.000 1.122 361 F CA 2.701 60.865 58.000 0.274 0.000 1.201 361 F CB -0.375 38.770 39.000 0.242 0.000 0.978 361 F HN 0.351 nan 8.300 nan 0.000 0.472 362 N N -0.208 118.776 118.700 0.472 0.000 2.494 362 N HA -0.123 4.617 4.740 0.000 0.000 0.182 362 N C 1.028 176.697 175.510 0.266 0.000 1.076 362 N CA 0.718 53.992 53.050 0.373 0.000 0.908 362 N CB -0.112 38.625 38.487 0.417 0.000 0.967 362 N HN 0.226 nan 8.380 nan 0.000 0.449 363 D N -0.102 120.463 120.400 0.276 0.000 2.178 363 D HA -0.050 4.590 4.640 0.000 0.000 0.201 363 D C 1.643 178.105 176.300 0.270 0.000 0.980 363 D CA 0.831 54.996 54.000 0.275 0.000 0.842 363 D CB -0.121 40.889 40.800 0.350 0.000 0.948 363 D HN 0.093 nan 8.370 nan 0.000 0.472 364 S N 0.567 116.381 115.700 0.190 0.000 2.399 364 S HA -0.127 4.343 4.470 0.000 0.000 0.231 364 S C 1.384 176.004 174.600 0.033 0.000 1.022 364 S CA 0.850 59.106 58.200 0.092 0.000 0.983 364 S CB -0.049 63.081 63.200 -0.116 0.000 0.803 364 S HN 0.294 nan 8.310 nan 0.000 0.480 365 D N 1.275 121.686 120.400 0.019 0.000 2.183 365 D HA 0.006 4.646 4.640 0.000 0.000 0.203 365 D C 1.920 178.155 176.300 -0.109 0.000 0.969 365 D CA 0.388 54.366 54.000 -0.038 0.000 0.842 365 D CB -0.238 40.571 40.800 0.015 0.000 0.957 365 D HN 0.285 nan 8.370 nan 0.000 0.484 366 L N 0.151 121.289 121.223 -0.142 0.000 1.971 366 L HA -0.264 4.076 4.340 0.000 0.000 0.215 366 L C 2.400 179.059 176.870 -0.351 0.000 1.072 366 L CA 1.584 56.228 54.840 -0.326 0.000 0.758 366 L CB -0.353 41.419 42.059 -0.478 0.000 0.889 366 L HN 0.095 nan 8.230 nan 0.000 0.433 367 Y N -0.980 119.315 120.300 -0.008 0.000 2.373 367 Y HA -0.107 4.443 4.550 0.000 0.000 0.293 367 Y C 2.468 178.351 175.900 -0.030 0.000 1.129 367 Y CA 0.713 58.809 58.100 -0.006 0.000 1.226 367 Y CB -0.677 37.778 38.460 -0.007 0.000 1.000 367 Y HN 0.219 nan 8.280 nan 0.000 0.549 368 A N 0.780 123.634 122.820 0.056 0.000 1.898 368 A HA -0.190 4.130 4.320 0.000 0.000 0.216 368 A C 2.224 179.782 177.584 -0.044 0.000 1.181 368 A CA 1.595 53.627 52.037 -0.008 0.000 0.620 368 A CB -0.510 18.460 19.000 -0.050 0.000 0.819 368 A HN 0.402 nan 8.150 nan 0.000 0.442 369 R N -0.485 119.964 120.500 -0.085 0.000 2.073 369 R HA -0.113 4.227 4.340 0.000 0.000 0.234 369 R C 2.231 178.506 176.300 -0.041 0.000 1.134 369 R CA 1.523 57.559 56.100 -0.107 0.000 0.952 369 R CB -0.360 29.855 30.300 -0.143 0.000 0.850 369 R HN 0.666 nan 8.270 nan 0.000 0.433 370 E N 0.538 120.733 120.200 -0.009 0.000 2.058 370 E HA -0.198 4.152 4.350 0.000 0.000 0.194 370 E C 2.027 178.659 176.600 0.054 0.000 0.997 370 E CA 1.209 57.635 56.400 0.043 0.000 0.801 370 E CB -0.108 29.628 29.700 0.060 0.000 0.746 370 E HN 0.389 nan 8.360 nan 0.000 0.450 371 A N 0.668 123.517 122.820 0.049 0.000 2.076 371 A HA -0.195 4.125 4.320 0.000 0.000 0.220 371 A C 2.013 179.623 177.584 0.043 0.000 1.160 371 A CA 1.440 53.502 52.037 0.042 0.000 0.653 371 A CB -0.404 18.613 19.000 0.029 0.000 0.801 371 A HN 0.317 nan 8.150 nan 0.000 0.455 372 M N -1.448 118.182 119.600 0.050 0.000 2.501 372 M HA -0.032 4.448 4.480 0.000 0.000 0.261 372 M C 1.750 178.180 176.300 0.217 0.000 1.129 372 M CA 0.527 55.896 55.300 0.114 0.000 1.126 372 M CB 0.032 32.666 32.600 0.057 0.000 1.359 372 M HN 0.322 nan 8.290 nan 0.000 0.471 373 Q N 0.933 120.816 119.800 0.138 0.000 2.077 373 Q HA -0.218 4.122 4.340 0.000 0.000 0.206 373 Q C 1.426 177.556 176.000 0.217 0.000 0.989 373 Q CA 2.147 58.048 55.803 0.164 0.000 0.853 373 Q CB -1.043 27.760 28.738 0.108 0.000 0.907 373 Q HN 0.709 nan 8.270 nan 0.000 0.418 374 N N -0.175 118.627 118.700 0.171 0.000 2.205 374 N HA -0.164 4.576 4.740 0.000 0.000 0.186 374 N C 1.531 177.151 175.510 0.183 0.000 1.015 374 N CA 0.672 53.819 53.050 0.163 0.000 0.862 374 N CB -0.210 38.345 38.487 0.114 0.000 0.986 374 N HN 0.090 nan 8.380 nan 0.000 0.429 375 F N 0.280 120.212 119.950 -0.029 0.000 2.234 375 F HA -0.095 4.432 4.527 0.000 0.000 0.299 375 F C 1.080 176.645 175.800 -0.392 0.000 1.087 375 F CA 1.149 59.014 58.000 -0.226 0.000 1.340 375 F CB -0.108 38.688 39.000 -0.339 0.000 1.031 375 F HN 0.068 nan 8.300 nan 0.000 0.500 376 Y N -3.061 117.136 120.300 -0.172 0.000 2.507 376 Y HA 0.003 4.553 4.550 0.000 0.000 0.263 376 Y C 2.092 177.957 175.900 -0.058 0.000 1.093 376 Y CA 0.514 58.390 58.100 -0.372 0.000 1.285 376 Y CB -0.955 37.151 38.460 -0.590 0.000 1.115 376 Y HN 0.057 nan 8.280 nan 0.000 0.533 377 Y N 2.196 122.564 120.300 0.114 0.000 2.114 377 Y HA -0.306 4.244 4.550 0.000 0.000 0.282 377 Y C 1.907 177.872 175.900 0.107 0.000 1.165 377 Y CA 2.003 60.177 58.100 0.123 0.000 1.148 377 Y CB -0.115 38.394 38.460 0.081 0.000 0.972 377 Y HN 0.292 nan 8.280 nan 0.000 0.504 378 D N -1.391 118.986 120.400 -0.038 0.000 2.336 378 D HA 0.112 4.752 4.640 0.000 0.000 0.229 378 D C 1.679 177.932 176.300 -0.079 0.000 1.061 378 D CA 0.900 54.843 54.000 -0.095 0.000 0.875 378 D CB -0.185 40.623 40.800 0.013 0.000 0.904 378 D HN 0.512 nan 8.370 nan 0.000 0.525 379 G N -0.630 108.153 108.800 -0.027 0.000 2.234 379 G HA2 -0.377 3.583 3.960 0.000 0.000 0.235 379 G HA3 -0.377 3.583 3.960 0.000 0.000 0.235 379 G C 1.328 176.200 174.900 -0.046 0.000 0.997 379 G CA 0.473 45.628 45.100 0.091 0.000 0.623 379 G HN 0.340 nan 8.290 nan 0.000 0.514 380 T N 1.027 115.446 114.554 -0.226 0.000 2.624 380 T HA -0.087 4.263 4.350 0.000 0.000 0.268 380 T C 2.548 176.786 174.700 -0.770 0.000 1.041 380 T CA 2.679 64.540 62.100 -0.399 0.000 1.159 380 T CB -0.894 67.732 68.868 -0.403 0.000 0.863 380 T HN 1.165 nan 8.240 nan 0.000 0.434 381 G N -0.103 107.846 108.800 -1.420 0.000 2.442 381 G HA2 -0.208 3.752 3.960 0.000 0.000 0.219 381 G HA3 -0.208 3.752 3.960 0.000 0.000 0.219 381 G C 1.224 175.566 174.900 -0.931 0.000 1.141 381 G CA 0.564 44.383 45.100 -2.135 0.000 0.763 381 G HN 0.631 nan 8.290 nan 0.000 0.554 382 W N 0.676 121.871 121.300 -0.175 0.000 2.468 382 W HA 0.102 4.762 4.660 0.000 0.000 0.262 382 W C 1.784 178.343 176.519 0.068 0.000 1.241 382 W CA 0.605 58.024 57.345 0.123 0.000 1.232 382 W CB 0.266 29.807 29.460 0.135 0.000 1.124 382 W HN 0.152 nan 8.180 nan 0.000 0.597 383 D N -1.603 118.848 120.400 0.084 0.000 2.597 383 D HA -0.055 4.585 4.640 0.000 0.000 0.261 383 D C 1.123 177.429 176.300 0.009 0.000 1.023 383 D CA 0.922 54.959 54.000 0.063 0.000 0.927 383 D CB -0.430 40.388 40.800 0.029 0.000 1.168 383 D HN -0.022 nan 8.370 nan 0.000 0.491 384 D N 1.211 121.551 120.400 -0.099 0.000 2.339 384 D HA 0.002 4.642 4.640 0.000 0.000 0.217 384 D C 0.375 176.747 176.300 0.121 0.000 1.050 384 D CA 0.090 54.086 54.000 -0.008 0.000 0.856 384 D CB 0.041 40.835 40.800 -0.010 0.000 0.922 384 D HN 0.462 nan 8.370 nan 0.000 0.518 385 E N 0.765 121.018 120.200 0.088 0.000 2.415 385 E HA 0.038 4.388 4.350 0.000 0.000 0.262 385 E C -0.315 176.384 176.600 0.165 0.000 1.038 385 E CA 0.088 56.635 56.400 0.245 0.000 0.921 385 E CB 0.488 30.331 29.700 0.238 0.000 0.950 385 E HN 0.044 nan 8.360 nan 0.000 0.438 386 Q N 3.117 122.997 119.800 0.133 0.000 2.571 386 Q HA 0.292 4.632 4.340 0.000 0.000 0.243 386 Q C -0.501 175.551 176.000 0.087 0.000 1.055 386 Q CA -0.324 55.535 55.803 0.093 0.000 0.815 386 Q CB 0.930 29.705 28.738 0.061 0.000 1.151 386 Q HN 0.490 nan 8.270 nan 0.000 0.519 387 L N 1.624 122.911 121.223 0.107 0.000 2.464 387 L HA 0.452 4.792 4.340 0.000 0.000 0.264 387 L C 0.614 177.535 176.870 0.084 0.000 1.199 387 L CA -0.504 54.396 54.840 0.101 0.000 0.818 387 L CB 0.330 42.465 42.059 0.127 0.000 1.102 387 L HN 0.268 nan 8.230 nan 0.000 0.473 388 V N -1.760 118.202 119.914 0.080 0.000 3.105 388 V HA 0.623 4.743 4.120 0.000 0.000 0.311 388 V C 0.859 177.002 176.094 0.081 0.000 1.282 388 V CA -0.135 62.207 62.300 0.071 0.000 1.065 388 V CB 0.930 32.788 31.823 0.058 0.000 1.136 388 V HN 0.790 nan 8.190 nan 0.000 0.469 389 A N 0.422 123.284 122.820 0.069 0.000 1.903 389 A HA -0.189 4.131 4.320 0.000 0.000 0.219 389 A C 2.135 179.782 177.584 0.105 0.000 1.191 389 A CA 3.481 55.559 52.037 0.067 0.000 0.638 389 A CB -1.652 17.374 19.000 0.042 0.000 0.823 389 A HN 1.646 nan 8.150 nan 0.000 0.451 390 T N -2.534 112.100 114.554 0.133 0.000 3.007 390 T HA -0.084 4.266 4.350 0.000 0.000 0.270 390 T C 0.854 175.682 174.700 0.213 0.000 1.107 390 T CA 1.262 63.491 62.100 0.215 0.000 1.118 390 T CB -0.356 68.627 68.868 0.192 0.000 0.889 390 T HN 0.411 nan 8.240 nan 0.000 0.506 391 D N 0.676 121.167 120.400 0.152 0.000 2.352 391 D HA 0.119 4.759 4.640 0.000 0.000 0.232 391 D C 1.546 177.948 176.300 0.170 0.000 1.055 391 D CA -0.034 54.048 54.000 0.138 0.000 0.891 391 D CB -0.107 40.758 40.800 0.108 0.000 0.897 391 D HN 0.387 nan 8.370 nan 0.000 0.529 392 I N 0.379 121.070 120.570 0.202 0.000 2.454 392 I HA -0.225 3.945 4.170 0.000 0.000 0.254 392 I C 1.864 178.142 176.117 0.269 0.000 1.156 392 I CA 1.152 62.576 61.300 0.208 0.000 1.433 392 I CB 0.010 38.118 38.000 0.182 0.000 1.082 392 I HN -0.205 nan 8.210 nan 0.000 0.432 393 S N 1.895 117.793 115.700 0.330 0.000 2.335 393 S HA -0.023 4.447 4.470 0.000 0.000 0.216 393 S C -0.388 174.484 174.600 0.452 0.000 1.032 393 S CA 1.681 60.120 58.200 0.397 0.000 1.000 393 S CB -1.489 61.943 63.200 0.387 0.000 0.928 393 S HN 0.439 nan 8.310 nan 0.000 0.434 394 P HA -0.043 nan 4.420 nan 0.000 0.217 394 P C 1.388 178.805 177.300 0.196 0.000 1.150 394 P CA 1.067 64.351 63.100 0.306 0.000 0.832 394 P CB -0.233 31.493 31.700 0.044 0.000 0.787 395 I N -0.123 120.519 120.570 0.119 0.000 2.208 395 I HA -0.212 3.958 4.170 0.000 0.000 0.245 395 I C 2.332 178.501 176.117 0.088 0.000 1.097 395 I CA 1.847 63.179 61.300 0.053 0.000 1.363 395 I CB -1.271 36.822 38.000 0.155 0.000 1.051 395 I HN 0.000 nan 8.210 nan 0.000 0.413 396 T N 0.464 115.119 114.554 0.169 0.000 2.788 396 T HA -0.224 4.126 4.350 0.000 0.000 0.268 396 T C 1.530 176.320 174.700 0.151 0.000 1.044 396 T CA 1.372 63.571 62.100 0.165 0.000 1.139 396 T CB -0.384 68.600 68.868 0.194 0.000 0.867 396 T HN 0.592 nan 8.240 nan 0.000 0.454 397 W N 2.594 123.891 121.300 -0.006 0.000 2.358 397 W HA -0.131 4.529 4.660 0.000 0.000 0.303 397 W C 1.959 178.395 176.519 -0.138 0.000 1.208 397 W CA 0.782 58.085 57.345 -0.070 0.000 1.274 397 W CB -0.325 29.105 29.460 -0.051 0.000 1.138 397 W HN 0.177 nan 8.180 nan 0.000 0.515 398 R N 0.573 120.703 120.500 -0.617 0.000 2.096 398 R HA -0.151 4.189 4.340 0.000 0.000 0.235 398 R C 2.386 178.416 176.300 -0.450 0.000 1.127 398 R CA 1.911 57.374 56.100 -1.062 0.000 0.968 398 R CB -0.376 29.204 30.300 -1.200 0.000 0.861 398 R HN 0.185 nan 8.270 nan 0.000 0.440 399 K N 0.644 120.954 120.400 -0.150 0.000 2.025 399 K HA -0.136 4.184 4.320 0.000 0.000 0.207 399 K C 2.180 178.767 176.600 -0.022 0.000 1.049 399 K CA 1.453 57.748 56.287 0.013 0.000 0.933 399 K CB -0.283 32.274 32.500 0.095 0.000 0.714 399 K HN 0.129 nan 8.250 nan 0.000 0.438 400 L N -0.769 120.442 121.223 -0.019 0.000 2.093 400 L HA 0.055 4.395 4.340 0.000 0.000 0.208 400 L C 2.273 179.133 176.870 -0.016 0.000 1.085 400 L CA 1.712 56.610 54.840 0.097 0.000 0.755 400 L CB -0.817 41.333 42.059 0.152 0.000 0.904 400 L HN -0.037 nan 8.230 nan 0.000 0.435 401 A N 0.063 122.674 122.820 -0.349 0.000 1.902 401 A HA -0.144 4.176 4.320 0.000 0.000 0.217 401 A C 2.425 179.821 177.584 -0.313 0.000 1.181 401 A CA 1.980 53.722 52.037 -0.493 0.000 0.623 401 A CB -1.080 17.438 19.000 -0.804 0.000 0.818 401 A HN 0.560 nan 8.150 nan 0.000 0.443 402 S N -0.530 115.095 115.700 -0.125 0.000 2.382 402 S HA -0.156 4.314 4.470 0.000 0.000 0.228 402 S C 2.083 176.613 174.600 -0.117 0.000 1.027 402 S CA 1.486 59.673 58.200 -0.021 0.000 0.991 402 S CB -0.275 62.962 63.200 0.063 0.000 0.823 402 S HN 0.601 nan 8.310 nan 0.000 0.469 403 R N -0.740 119.664 120.500 -0.159 0.000 2.075 403 R HA -0.000 4.340 4.340 0.000 0.000 0.226 403 R C 1.349 177.296 176.300 -0.588 0.000 1.114 403 R CA 1.187 57.070 56.100 -0.363 0.000 0.972 403 R CB -0.118 29.950 30.300 -0.388 0.000 0.869 403 R HN 0.459 nan 8.270 nan 0.000 0.437 404 W N 1.369 122.606 121.300 -0.104 0.000 3.220 404 W HA 0.115 4.775 4.660 0.000 0.000 0.328 404 W C 0.098 176.566 176.519 -0.085 0.000 1.205 404 W CA -0.886 56.416 57.345 -0.071 0.000 1.773 404 W CB -0.170 29.269 29.460 -0.035 0.000 1.086 404 W HN 0.075 nan 8.180 nan 0.000 0.622 405 N N 0.858 119.490 118.700 -0.114 0.000 2.416 405 N HA -0.003 4.737 4.740 0.000 0.000 0.246 405 N C 0.647 176.220 175.510 0.106 0.000 1.260 405 N CA 0.087 53.042 53.050 -0.158 0.000 0.897 405 N CB 0.545 38.451 38.487 -0.967 0.000 1.110 405 N HN 0.058 nan 8.380 nan 0.000 0.439 406 R N 0.588 121.252 120.500 0.274 0.000 2.356 406 R HA 0.266 4.607 4.340 0.000 0.000 0.234 406 R C 0.028 176.412 176.300 0.141 0.000 0.929 406 R CA 0.058 56.212 56.100 0.091 0.000 1.084 406 R CB -0.271 29.934 30.300 -0.158 0.000 1.105 406 R HN 0.816 nan 8.270 nan 0.000 0.515 407 G N 0.802 109.726 108.800 0.206 0.000 2.318 407 G HA2 0.077 4.037 3.960 0.000 0.000 0.302 407 G HA3 0.077 4.037 3.960 0.000 0.000 0.302 407 G C -1.240 173.848 174.900 0.314 0.000 1.633 407 G CA -1.023 44.202 45.100 0.208 0.000 0.965 407 G HN 0.037 nan 8.290 nan 0.000 0.698 408 I N 1.795 122.514 120.570 0.249 0.000 2.321 408 I HA 0.539 4.709 4.170 0.000 0.000 0.291 408 I C 1.069 177.264 176.117 0.130 0.000 0.998 408 I CA -0.711 60.734 61.300 0.242 0.000 1.227 408 I CB 1.741 39.859 38.000 0.196 0.000 1.368 408 I HN 0.826 nan 8.210 nan 0.000 0.466 409 A N 6.870 129.755 122.820 0.108 0.000 2.477 409 A HA 0.257 4.577 4.320 0.000 0.000 0.246 409 A C 0.072 177.651 177.584 -0.007 0.000 1.078 409 A CA -0.049 52.018 52.037 0.050 0.000 0.770 409 A CB 0.111 19.151 19.000 0.067 0.000 1.011 409 A HN 0.713 nan 8.150 nan 0.000 0.494 410 K N 2.246 122.583 120.400 -0.106 0.000 2.098 410 K HA 0.417 4.737 4.320 0.000 0.000 0.257 410 K C -2.514 173.749 176.600 -0.562 0.000 0.999 410 K CA -1.464 54.690 56.287 -0.222 0.000 0.924 410 K CB 0.343 32.746 32.500 -0.163 0.000 1.028 410 K HN 0.430 nan 8.250 nan 0.000 0.466 411 P HA -0.028 nan 4.420 nan 0.000 0.267 411 P C -0.433 176.194 177.300 -1.123 0.000 1.200 411 P CA -0.071 62.085 63.100 -1.572 0.000 0.772 411 P CB 0.509 31.773 31.700 -0.726 0.000 0.855 412 G N 2.981 110.898 108.800 -1.470 0.000 2.441 412 G HA2 0.300 4.260 3.960 0.000 0.000 0.243 412 G HA3 0.300 4.260 3.960 0.000 0.000 0.243 412 G C -0.391 174.325 174.900 -0.307 0.000 1.281 412 G CA -0.326 44.418 45.100 -0.593 0.000 0.854 412 G HN 0.301 nan 8.290 nan 0.000 0.560 413 R N 0.875 121.268 120.500 -0.178 0.000 2.575 413 R HA 0.504 4.844 4.340 0.000 0.000 0.293 413 R C 0.587 176.854 176.300 -0.055 0.000 0.983 413 R CA -0.404 55.637 56.100 -0.099 0.000 0.887 413 R CB 1.409 31.651 30.300 -0.097 0.000 1.184 413 R HN 1.314 nan 8.270 nan 0.000 0.445 414 G N 0.845 109.630 108.800 -0.025 0.000 2.225 414 G HA2 -0.275 3.685 3.960 0.000 0.000 0.267 414 G HA3 -0.275 3.685 3.960 0.000 0.000 0.267 414 G C 0.032 174.929 174.900 -0.004 0.000 1.024 414 G CA 0.775 45.868 45.100 -0.012 0.000 0.784 414 G HN 0.645 nan 8.290 nan 0.000 0.507 415 V N -4.448 115.469 119.914 0.005 0.000 3.160 415 V HA 0.964 5.084 4.120 0.000 0.000 0.310 415 V C 0.538 176.660 176.094 0.046 0.000 1.181 415 V CA -0.853 61.458 62.300 0.019 0.000 1.047 415 V CB 1.403 33.231 31.823 0.008 0.000 1.068 415 V HN 1.817 nan 8.190 nan 0.000 0.441 416 A N 0.624 123.474 122.820 0.050 0.000 2.520 416 A HA 0.561 4.881 4.320 0.000 0.000 0.245 416 A C 1.516 179.162 177.584 0.103 0.000 1.072 416 A CA 0.858 52.932 52.037 0.061 0.000 0.761 416 A CB -0.651 18.375 19.000 0.044 0.000 1.004 416 A HN 2.889 nan 8.150 nan 0.000 0.499 417 G N 0.867 109.734 108.800 0.112 0.000 2.213 417 G HA2 -0.036 3.924 3.960 0.000 0.000 0.236 417 G HA3 -0.036 3.924 3.960 0.000 0.000 0.236 417 G C 1.244 176.318 174.900 0.290 0.000 0.991 417 G CA 1.009 46.217 45.100 0.179 0.000 0.629 417 G HN 1.930 nan 8.290 nan 0.000 0.517 418 A N -0.614 122.329 122.820 0.205 0.000 1.933 418 A HA 0.494 4.814 4.320 0.000 0.000 0.218 418 A C 1.203 178.887 177.584 0.166 0.000 1.175 418 A CA 2.039 54.177 52.037 0.169 0.000 0.628 418 A CB 0.060 19.093 19.000 0.055 0.000 0.814 418 A HN 1.176 nan 8.150 nan 0.000 0.444 419 V N 0.016 120.005 119.914 0.124 0.000 2.487 419 V HA 0.216 4.336 4.120 0.000 0.000 0.298 419 V C 0.413 176.554 176.094 0.079 0.000 1.028 419 V CA -0.683 61.679 62.300 0.102 0.000 0.860 419 V CB 1.758 33.627 31.823 0.078 0.000 0.991 419 V HN 0.421 nan 8.190 nan 0.000 0.427 420 K N 1.723 122.165 120.400 0.069 0.000 2.314 420 K HA 0.031 4.351 4.320 0.000 0.000 0.198 420 K C 0.304 176.866 176.600 -0.063 0.000 1.045 420 K CA 0.820 57.111 56.287 0.008 0.000 0.988 420 K CB 0.221 32.726 32.500 0.009 0.000 0.783 420 K HN 0.861 nan 8.250 nan 0.000 0.484 421 D N 1.151 121.550 120.400 -0.001 0.000 2.894 421 D HA -0.022 4.618 4.640 0.000 0.000 0.273 421 D C 0.093 176.478 176.300 0.142 0.000 1.328 421 D CA -0.379 53.628 54.000 0.013 0.000 0.845 421 D CB -0.235 40.691 40.800 0.210 0.000 1.072 421 D HN -0.056 nan 8.370 nan 0.000 0.484 422 T N -2.888 111.697 114.554 0.051 0.000 2.860 422 T HA 0.191 4.541 4.350 0.000 0.000 0.299 422 T C 1.591 176.418 174.700 0.212 0.000 1.045 422 T CA 0.010 62.181 62.100 0.118 0.000 1.071 422 T CB 1.510 70.417 68.868 0.065 0.000 0.985 422 T HN 0.083 nan 8.240 nan 0.000 0.537 423 S N 1.505 117.334 115.700 0.216 0.000 2.419 423 S HA -0.078 4.392 4.470 0.000 0.000 0.233 423 S C 1.987 176.691 174.600 0.174 0.000 1.016 423 S CA 0.559 58.903 58.200 0.240 0.000 0.974 423 S CB -0.860 62.422 63.200 0.136 0.000 0.786 423 S HN 0.651 nan 8.310 nan 0.000 0.492 424 L N 0.518 121.803 121.223 0.103 0.000 2.056 424 L HA 0.054 4.394 4.340 0.000 0.000 0.207 424 L C 2.533 179.422 176.870 0.032 0.000 1.078 424 L CA 1.228 56.105 54.840 0.062 0.000 0.749 424 L CB -0.416 41.670 42.059 0.044 0.000 0.901 424 L HN 0.319 nan 8.230 nan 0.000 0.433 425 I N -1.343 119.217 120.570 -0.017 0.000 2.315 425 I HA -0.283 3.887 4.170 0.000 0.000 0.248 425 I C 2.151 178.170 176.117 -0.164 0.000 1.117 425 I CA 1.340 62.566 61.300 -0.124 0.000 1.404 425 I CB -0.153 37.712 38.000 -0.226 0.000 1.071 425 I HN 0.111 nan 8.210 nan 0.000 0.419 426 F N 1.011 120.969 119.950 0.013 0.000 2.259 426 F HA -0.178 4.349 4.527 0.000 0.000 0.298 426 F C 2.589 178.391 175.800 0.005 0.000 1.088 426 F CA 1.228 59.232 58.000 0.007 0.000 1.358 426 F CB -0.203 38.801 39.000 0.008 0.000 1.040 426 F HN -0.066 nan 8.300 nan 0.000 0.505 427 K N 0.632 121.134 120.400 0.169 0.000 2.002 427 K HA -0.228 4.092 4.320 0.000 0.000 0.209 427 K C 1.925 178.559 176.600 0.058 0.000 1.048 427 K CA 1.746 58.092 56.287 0.098 0.000 0.930 427 K CB -0.247 32.295 32.500 0.071 0.000 0.714 427 K HN 0.311 nan 8.250 nan 0.000 0.438 428 Q N -0.183 119.636 119.800 0.033 0.000 2.084 428 Q HA -0.123 4.217 4.340 0.000 0.000 0.202 428 Q C 2.072 178.077 176.000 0.009 0.000 0.978 428 Q CA 2.201 58.011 55.803 0.012 0.000 0.844 428 Q CB -0.150 28.586 28.738 -0.004 0.000 0.898 428 Q HN 0.389 nan 8.270 nan 0.000 0.426 429 T N 0.935 115.491 114.554 0.003 0.000 2.746 429 T HA -0.138 4.212 4.350 0.000 0.000 0.267 429 T C 1.947 176.666 174.700 0.032 0.000 1.039 429 T CA 1.151 63.252 62.100 0.001 0.000 1.142 429 T CB -0.303 68.554 68.868 -0.019 0.000 0.866 429 T HN 0.401 nan 8.240 nan 0.000 0.444 430 A N 2.103 124.961 122.820 0.063 0.000 1.908 430 A HA -0.148 4.172 4.320 0.000 0.000 0.218 430 A C 1.932 179.533 177.584 0.029 0.000 1.181 430 A CA 1.650 53.721 52.037 0.056 0.000 0.627 430 A CB -0.611 18.430 19.000 0.067 0.000 0.818 430 A HN 0.333 nan 8.150 nan 0.000 0.445 431 D N -1.196 119.218 120.400 0.024 0.000 2.378 431 D HA 0.223 4.863 4.640 0.000 0.000 0.227 431 D C 1.376 177.680 176.300 0.006 0.000 1.012 431 D CA 1.222 55.229 54.000 0.012 0.000 0.905 431 D CB -0.172 40.634 40.800 0.010 0.000 0.895 431 D HN 0.667 nan 8.370 nan 0.000 0.532 432 G N 0.556 109.358 108.800 0.004 0.000 2.157 432 G HA2 -0.295 3.665 3.960 0.000 0.000 0.239 432 G HA3 -0.295 3.665 3.960 0.000 0.000 0.239 432 G C 0.141 175.037 174.900 -0.007 0.000 0.982 432 G CA -0.270 44.827 45.100 -0.004 0.000 0.650 432 G HN 0.335 nan 8.290 nan 0.000 0.527 433 K N 1.139 121.538 120.400 -0.003 0.000 2.262 433 K HA 0.498 4.818 4.320 0.000 0.000 0.282 433 K C 0.911 177.510 176.600 -0.001 0.000 1.066 433 K CA -0.593 55.696 56.287 0.003 0.000 0.901 433 K CB 1.085 33.590 32.500 0.007 0.000 1.089 433 K HN 0.302 nan 8.250 nan 0.000 0.476 434 R N 2.356 122.863 120.500 0.012 0.000 2.637 434 R HA 0.177 4.517 4.340 0.000 0.000 0.269 434 R C -2.090 174.272 176.300 0.104 0.000 1.089 434 R CA -1.630 54.479 56.100 0.015 0.000 1.177 434 R CB -0.266 30.050 30.300 0.026 0.000 1.091 434 R HN 0.373 nan 8.270 nan 0.000 0.540 435 P HA 0.038 nan 4.420 nan 0.000 0.266 435 P C -0.448 176.977 177.300 0.208 0.000 1.195 435 P CA 0.247 63.456 63.100 0.181 0.000 0.768 435 P CB 0.808 32.656 31.700 0.247 0.000 0.838 436 G N 0.134 109.000 108.800 0.110 0.000 3.166 436 G HA2 0.371 4.331 3.960 0.000 0.000 0.267 436 G HA3 0.371 4.331 3.960 0.000 0.000 0.267 436 G C -1.182 173.796 174.900 0.129 0.000 1.256 436 G CA -0.092 45.068 45.100 0.100 0.000 0.859 436 G HN 0.464 nan 8.290 nan 0.000 0.590 437 Y N -0.361 119.924 120.300 -0.025 0.000 3.087 437 Y HA 0.455 5.005 4.550 0.000 0.000 0.227 437 Y C 0.679 176.571 175.900 -0.014 0.000 1.015 437 Y CA 0.186 58.269 58.100 -0.029 0.000 1.399 437 Y CB 0.281 38.721 38.460 -0.032 0.000 1.483 437 Y HN 0.246 nan 8.280 nan 0.000 0.420 438 K N 2.278 122.617 120.400 -0.102 0.000 2.339 438 K HA 0.378 4.698 4.320 0.000 0.000 0.286 438 K C -0.684 175.851 176.600 -0.108 0.000 1.050 438 K CA -0.366 55.803 56.287 -0.196 0.000 0.956 438 K CB 1.623 34.099 32.500 -0.040 0.000 0.990 438 K HN -0.016 nan 8.250 nan 0.000 0.475 439 V N 3.461 123.297 119.914 -0.130 0.000 2.585 439 V HA -0.047 4.073 4.120 0.000 0.000 0.296 439 V C 0.693 176.753 176.094 -0.055 0.000 1.035 439 V CA 0.063 62.318 62.300 -0.075 0.000 1.084 439 V CB 0.596 32.378 31.823 -0.068 0.000 0.953 439 V HN 0.742 nan 8.190 nan 0.000 0.483 440 E N 4.398 124.572 120.200 -0.043 0.000 2.338 440 E HA 0.204 4.554 4.350 0.000 0.000 0.272 440 E C -0.168 176.393 176.600 -0.066 0.000 1.029 440 E CA -0.317 56.057 56.400 -0.044 0.000 0.872 440 E CB 0.713 30.392 29.700 -0.034 0.000 1.015 440 E HN 0.707 nan 8.360 nan 0.000 0.417 441 Q N 2.786 122.541 119.800 -0.075 0.000 2.166 441 Q HA 0.542 4.882 4.340 0.000 0.000 0.226 441 Q C 0.096 176.013 176.000 -0.138 0.000 0.989 441 Q CA -0.787 54.948 55.803 -0.113 0.000 0.966 441 Q CB 1.175 29.854 28.738 -0.099 0.000 1.173 441 Q HN 0.593 nan 8.270 nan 0.000 0.509 442 I N 0.000 120.453 120.570 -0.195 0.000 2.984 442 I HA 0.000 4.170 4.170 0.000 0.000 0.288 442 I CA 0.000 61.178 61.300 -0.204 0.000 1.566 442 I CB 0.000 37.922 38.000 -0.129 0.000 1.214 442 I HN 0.000 nan 8.210 nan 0.000 0.494