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 3l2f_1_N DATA FIRST_RESID 9 DATA SEQUENCE FVKNRVGHSK PWESGKFKAA DNFPDLSKHN NVMASQLTKE LYEKYWDKVT DATA SEQUENCE PNGVTFDKCI QTGVDNPGNK FYGKKTGCVF GDEYSYECYK EFFDKCIEEI DATA SEQUENCE HHFKPSDKHP APDLDHNKLV GGVFEDKYVK SCRIRCGRSV KGVCLPPAMS DATA SEQUENCE RAERRLVEKV VSDALGGLKG DLAGKYYPLT TMNEKDQEQL IEDHFLFEKP DATA SEQUENCE TGALLTTSGC ARDWPDGRGI WHNNEKNFLV WINEEDHIRV ISMQKGGDLK DATA SEQUENCE AVFSRFARGL LEVERLMKEC GHGLMHNDRL GYICTCPTNM GTVVRASVHL DATA SEQUENCE RLAFLEKHPR FDEMLGKLRL GKRGTGGESS LATDSTYDIS NWARLGKSER DATA SEQUENCE ELVQVLVDGV NLLIACDKKL EAGQSIDDMI PK 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 9 F HA 0.000 nan 4.527 nan 0.000 0.279 9 F C 0.000 175.814 175.800 0.024 0.000 0.967 9 F CA 0.000 58.011 58.000 0.018 0.000 1.383 9 F CB 0.000 39.010 39.000 0.017 0.000 1.145 10 V N 3.198 123.094 119.914 -0.031 0.000 2.231 10 V HA -0.373 3.747 4.120 -0.000 0.000 0.248 10 V C 2.086 178.124 176.094 -0.093 0.000 1.054 10 V CA 2.918 65.139 62.300 -0.132 0.000 1.015 10 V CB -0.899 30.901 31.823 -0.039 0.000 0.638 10 V HN 0.452 nan 8.190 nan 0.000 0.444 11 K N 0.343 120.735 120.400 -0.014 0.000 2.439 11 K HA -0.052 4.268 4.320 -0.000 0.000 0.197 11 K C 1.183 177.805 176.600 0.036 0.000 1.041 11 K CA 1.409 57.710 56.287 0.022 0.000 0.970 11 K CB -0.313 32.218 32.500 0.051 0.000 0.773 11 K HN 0.452 nan 8.250 nan 0.000 0.479 12 N N 1.613 120.322 118.700 0.014 0.000 2.270 12 N HA -0.010 4.730 4.740 -0.000 0.000 0.198 12 N C 1.184 176.672 175.510 -0.038 0.000 1.117 12 N CA 0.011 53.075 53.050 0.023 0.000 0.845 12 N CB 0.241 38.774 38.487 0.077 0.000 0.980 12 N HN 0.326 nan 8.380 nan 0.000 0.486 13 R N 1.265 121.692 120.500 -0.122 0.000 2.190 13 R HA -0.184 4.156 4.340 -0.000 0.000 0.255 13 R C 1.277 177.509 176.300 -0.115 0.000 1.143 13 R CA 1.771 57.757 56.100 -0.189 0.000 0.965 13 R CB -0.399 29.812 30.300 -0.148 0.000 0.889 13 R HN -0.048 nan 8.270 nan 0.000 0.448 14 V N -0.003 119.864 119.914 -0.077 0.000 2.594 14 V HA -0.067 4.053 4.120 -0.000 0.000 0.253 14 V C 1.676 177.609 176.094 -0.270 0.000 1.069 14 V CA 1.649 63.866 62.300 -0.138 0.000 1.082 14 V CB -0.808 30.970 31.823 -0.075 0.000 0.680 14 V HN 0.805 nan 8.190 nan 0.000 0.469 15 G N -0.467 108.253 108.800 -0.134 0.000 2.147 15 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.244 15 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.244 15 G C -0.041 174.867 174.900 0.013 0.000 1.005 15 G CA 0.456 45.515 45.100 -0.068 0.000 0.713 15 G HN 0.653 nan 8.290 nan 0.000 0.515 16 H N -0.365 118.716 119.070 0.019 0.000 2.771 16 H HA 0.622 5.178 4.556 -0.000 0.000 0.367 16 H C 0.723 176.020 175.328 -0.052 0.000 1.172 16 H CA -0.614 55.432 56.048 -0.003 0.000 1.186 16 H CB 1.533 31.302 29.762 0.011 0.000 1.790 16 H HN 0.351 nan 8.280 nan 0.000 0.556 17 S N 0.920 116.659 115.700 0.064 0.000 2.576 17 S HA 0.076 4.546 4.470 -0.000 0.000 0.272 17 S C -0.192 174.275 174.600 -0.221 0.000 1.352 17 S CA -0.558 57.599 58.200 -0.071 0.000 1.021 17 S CB 0.550 63.715 63.200 -0.058 0.000 0.887 17 S HN 0.545 nan 8.310 nan 0.000 0.542 18 K N 1.862 121.990 120.400 -0.454 0.000 2.499 18 K HA 0.256 4.576 4.320 -0.000 0.000 0.215 18 K C -2.224 173.804 176.600 -0.952 0.000 1.041 18 K CA -1.987 53.627 56.287 -1.123 0.000 1.031 18 K CB 1.034 32.617 32.500 -1.528 0.000 1.479 18 K HN 0.442 nan 8.250 nan 0.000 0.518 19 P HA -0.171 nan 4.420 nan 0.000 0.231 19 P C 0.292 177.680 177.300 0.147 0.000 1.154 19 P CA 0.998 64.108 63.100 0.016 0.000 0.762 19 P CB -0.094 31.695 31.700 0.148 0.000 0.790 20 W N 1.240 122.410 121.300 -0.217 0.000 2.762 20 W HA 0.162 4.822 4.660 0.000 0.000 0.265 20 W C 1.891 178.315 176.519 -0.158 0.000 1.263 20 W CA 0.445 57.509 57.345 -0.469 0.000 1.411 20 W CB -1.038 27.627 29.460 -1.325 0.000 1.065 20 W HN 0.004 nan 8.180 nan 0.000 0.609 21 E N 0.586 120.539 120.200 -0.413 0.000 2.033 21 E HA -0.107 4.243 4.350 -0.000 0.000 0.189 21 E C 2.090 178.669 176.600 -0.035 0.000 0.979 21 E CA 1.493 57.804 56.400 -0.148 0.000 0.802 21 E CB -0.962 28.567 29.700 -0.286 0.000 0.763 21 E HN 0.115 nan 8.360 nan 0.000 0.449 22 S N -0.597 115.072 115.700 -0.053 0.000 2.447 22 S HA 0.066 4.536 4.470 -0.000 0.000 0.233 22 S C 1.411 176.019 174.600 0.013 0.000 1.006 22 S CA 1.073 59.266 58.200 -0.012 0.000 0.957 22 S CB -0.355 62.834 63.200 -0.017 0.000 0.773 22 S HN 0.698 nan 8.310 nan 0.000 0.507 23 G N 1.257 110.090 108.800 0.056 0.000 2.141 23 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.231 23 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.231 23 G C 0.473 175.382 174.900 0.016 0.000 0.984 23 G CA 0.436 45.584 45.100 0.079 0.000 0.660 23 G HN 0.638 nan 8.290 nan 0.000 0.525 24 K N -0.744 119.588 120.400 -0.113 0.000 2.387 24 K HA 0.573 4.893 4.320 -0.000 0.000 0.198 24 K C -0.086 176.213 176.600 -0.501 0.000 1.022 24 K CA -0.186 55.898 56.287 -0.338 0.000 1.128 24 K CB 0.284 32.468 32.500 -0.526 0.000 0.853 24 K HN 0.217 nan 8.250 nan 0.000 0.523 25 F N 1.936 121.986 119.950 0.166 0.000 2.551 25 F HA 0.400 4.927 4.527 -0.000 0.000 0.316 25 F C -0.315 175.670 175.800 0.309 0.000 1.089 25 F CA -1.182 56.952 58.000 0.223 0.000 0.915 25 F CB 1.907 41.072 39.000 0.275 0.000 1.186 25 F HN -0.214 nan 8.300 nan 0.000 0.456 26 K N 0.992 121.624 120.400 0.385 0.000 2.095 26 K HA 0.742 5.062 4.320 -0.000 0.000 0.252 26 K C 0.769 177.309 176.600 -0.100 0.000 0.977 26 K CA -0.474 55.942 56.287 0.215 0.000 0.900 26 K CB 1.198 33.753 32.500 0.091 0.000 1.060 26 K HN 0.613 nan 8.250 nan 0.000 0.449 27 A N 1.900 124.378 122.820 -0.570 0.000 1.870 27 A HA -0.319 4.001 4.320 -0.000 0.000 0.219 27 A C 2.308 179.619 177.584 -0.455 0.000 1.224 27 A CA 2.758 53.967 52.037 -1.380 0.000 0.650 27 A CB -1.484 16.850 19.000 -1.109 0.000 0.836 27 A HN 0.880 nan 8.150 nan 0.000 0.454 28 A N -0.670 122.017 122.820 -0.222 0.000 2.032 28 A HA -0.245 4.075 4.320 -0.000 0.000 0.221 28 A C 1.671 179.238 177.584 -0.028 0.000 1.165 28 A CA 2.074 54.049 52.037 -0.103 0.000 0.645 28 A CB -0.708 18.224 19.000 -0.114 0.000 0.807 28 A HN 0.558 nan 8.150 nan 0.000 0.453 29 D N -0.784 119.621 120.400 0.008 0.000 2.219 29 D HA -0.097 4.543 4.640 -0.000 0.000 0.205 29 D C 1.333 177.647 176.300 0.023 0.000 0.970 29 D CA 1.232 55.282 54.000 0.084 0.000 0.851 29 D CB -0.203 40.758 40.800 0.270 0.000 0.943 29 D HN 0.500 nan 8.370 nan 0.000 0.488 30 N N -0.834 117.875 118.700 0.016 0.000 2.205 30 N HA 0.001 4.741 4.740 -0.000 0.000 0.201 30 N C -0.424 175.021 175.510 -0.108 0.000 1.128 30 N CA -0.368 52.706 53.050 0.041 0.000 0.867 30 N CB 0.053 38.719 38.487 0.299 0.000 0.996 30 N HN -0.079 nan 8.380 nan 0.000 0.503 31 F N 3.277 123.013 119.950 -0.358 0.000 2.608 31 F HA 0.166 4.693 4.527 0.000 0.000 0.380 31 F C -1.652 173.887 175.800 -0.435 0.000 1.083 31 F CA -1.798 55.821 58.000 -0.636 0.000 1.266 31 F CB 0.302 39.044 39.000 -0.430 0.000 1.076 31 F HN 0.106 nan 8.300 nan 0.000 0.574 32 P HA 0.003 nan 4.420 nan 0.000 0.271 32 P C -1.156 175.804 177.300 -0.567 0.000 1.216 32 P CA -0.201 62.465 63.100 -0.722 0.000 0.771 32 P CB 0.745 31.977 31.700 -0.781 0.000 0.864 33 D N 3.143 123.373 120.400 -0.284 0.000 2.374 33 D HA 0.100 4.740 4.640 -0.000 0.000 0.240 33 D C 0.328 176.468 176.300 -0.268 0.000 1.229 33 D CA -0.078 53.828 54.000 -0.158 0.000 0.895 33 D CB -0.246 40.513 40.800 -0.068 0.000 1.046 33 D HN 0.240 nan 8.370 nan 0.000 0.498 34 L N 2.813 123.860 121.223 -0.292 0.000 3.017 34 L HA 0.167 4.506 4.340 -0.000 0.000 0.255 34 L C 1.881 178.693 176.870 -0.097 0.000 1.247 34 L CA -0.347 54.194 54.840 -0.499 0.000 1.038 34 L CB 0.069 41.848 42.059 -0.466 0.000 1.380 34 L HN 0.216 nan 8.230 nan 0.000 0.548 35 S N 0.731 116.436 115.700 0.008 0.000 2.380 35 S HA -0.187 4.283 4.470 -0.000 0.000 0.229 35 S C 1.692 176.361 174.600 0.115 0.000 1.043 35 S CA 1.640 59.878 58.200 0.063 0.000 1.038 35 S CB -0.074 63.154 63.200 0.048 0.000 0.872 35 S HN 0.478 nan 8.310 nan 0.000 0.456 36 K N 0.217 120.743 120.400 0.209 0.000 2.387 36 K HA 0.151 4.471 4.320 -0.000 0.000 0.198 36 K C -0.544 176.135 176.600 0.132 0.000 1.022 36 K CA -0.019 56.352 56.287 0.140 0.000 1.128 36 K CB 0.248 32.787 32.500 0.066 0.000 0.853 36 K HN 0.368 nan 8.250 nan 0.000 0.523 37 H N 0.479 119.546 119.070 -0.004 0.000 2.511 37 H HA 0.184 4.740 4.556 -0.000 0.000 0.346 37 H C -0.314 175.020 175.328 0.011 0.000 1.128 37 H CA -0.482 55.565 56.048 -0.002 0.000 1.342 37 H CB 0.824 30.579 29.762 -0.011 0.000 1.470 37 H HN -0.109 nan 8.280 nan 0.000 0.546 38 N N 2.214 120.963 118.700 0.082 0.000 2.762 38 N HA 0.114 4.854 4.740 -0.000 0.000 0.252 38 N C -1.662 173.889 175.510 0.069 0.000 1.269 38 N CA -0.682 52.406 53.050 0.064 0.000 0.799 38 N CB -0.051 38.452 38.487 0.027 0.000 1.173 38 N HN 0.860 nan 8.380 nan 0.000 0.516 39 N N -1.372 117.386 118.700 0.097 0.000 3.020 39 N HA 0.250 4.990 4.740 -0.000 0.000 0.248 39 N C 0.027 175.602 175.510 0.108 0.000 1.480 39 N CA -0.856 52.253 53.050 0.098 0.000 0.874 39 N CB 0.558 39.103 38.487 0.098 0.000 1.433 39 N HN -0.203 nan 8.380 nan 0.000 0.530 40 V N -0.261 119.718 119.914 0.108 0.000 2.407 40 V HA -0.192 3.928 4.120 -0.000 0.000 0.248 40 V C 2.269 178.442 176.094 0.130 0.000 1.055 40 V CA 1.759 64.124 62.300 0.107 0.000 1.049 40 V CB -0.783 31.094 31.823 0.090 0.000 0.662 40 V HN 0.774 nan 8.190 nan 0.000 0.455 41 M N 0.786 120.482 119.600 0.160 0.000 2.099 41 M HA -0.103 4.377 4.480 -0.000 0.000 0.262 41 M C 2.165 178.596 176.300 0.218 0.000 1.067 41 M CA 2.513 57.975 55.300 0.269 0.000 1.124 41 M CB -0.812 31.928 32.600 0.234 0.000 1.353 41 M HN 0.329 nan 8.290 nan 0.000 0.410 42 A N -0.695 122.204 122.820 0.132 0.000 2.125 42 A HA -0.081 4.239 4.320 -0.000 0.000 0.219 42 A C 2.189 179.843 177.584 0.117 0.000 1.156 42 A CA 1.899 53.989 52.037 0.089 0.000 0.671 42 A CB -0.584 18.475 19.000 0.097 0.000 0.794 42 A HN 0.632 nan 8.150 nan 0.000 0.459 43 S N -0.446 115.336 115.700 0.136 0.000 2.387 43 S HA -0.053 4.417 4.470 -0.000 0.000 0.221 43 S C 1.769 176.463 174.600 0.158 0.000 1.041 43 S CA 0.873 59.149 58.200 0.127 0.000 0.959 43 S CB -0.120 63.144 63.200 0.108 0.000 0.843 43 S HN 0.642 nan 8.310 nan 0.000 0.488 44 Q N 0.583 120.505 119.800 0.202 0.000 2.403 44 Q HA 0.285 4.625 4.340 -0.000 0.000 0.203 44 Q C 0.039 176.278 176.000 0.399 0.000 0.932 44 Q CA -0.033 55.913 55.803 0.238 0.000 0.945 44 Q CB -0.409 28.411 28.738 0.138 0.000 1.045 44 Q HN 0.344 nan 8.270 nan 0.000 0.511 45 L N 2.117 123.582 121.223 0.403 0.000 2.326 45 L HA 0.345 4.685 4.340 -0.000 0.000 0.278 45 L C -0.043 176.996 176.870 0.281 0.000 1.092 45 L CA 0.278 55.327 54.840 0.349 0.000 0.810 45 L CB 1.181 43.336 42.059 0.160 0.000 1.153 45 L HN 0.126 nan 8.230 nan 0.000 0.439 46 T N 0.392 115.118 114.554 0.287 0.000 2.865 46 T HA 0.433 4.783 4.350 -0.000 0.000 0.294 46 T C 0.708 175.541 174.700 0.222 0.000 1.119 46 T CA -0.807 61.421 62.100 0.214 0.000 1.007 46 T CB 1.211 70.148 68.868 0.116 0.000 1.225 46 T HN 0.598 nan 8.240 nan 0.000 0.515 47 K N 0.118 120.477 120.400 -0.068 0.000 2.209 47 K HA -0.093 4.227 4.320 -0.000 0.000 0.204 47 K C 2.038 178.611 176.600 -0.045 0.000 1.048 47 K CA 1.326 57.460 56.287 -0.255 0.000 0.940 47 K CB -0.003 32.183 32.500 -0.525 0.000 0.729 47 K HN 0.746 nan 8.250 nan 0.000 0.451 48 E N 1.200 121.381 120.200 -0.031 0.000 2.072 48 E HA -0.131 4.219 4.350 -0.000 0.000 0.190 48 E C 1.930 178.495 176.600 -0.057 0.000 0.982 48 E CA 0.650 57.022 56.400 -0.045 0.000 0.803 48 E CB 0.094 29.770 29.700 -0.040 0.000 0.755 48 E HN 0.226 nan 8.360 nan 0.000 0.453 49 L N 0.138 121.361 121.223 0.001 0.000 2.201 49 L HA -0.151 4.189 4.340 -0.000 0.000 0.212 49 L C 2.397 179.193 176.870 -0.123 0.000 1.105 49 L CA 0.830 55.622 54.840 -0.080 0.000 0.775 49 L CB -0.407 41.721 42.059 0.115 0.000 0.913 49 L HN 0.234 nan 8.230 nan 0.000 0.440 50 Y N 0.761 121.041 120.300 -0.035 0.000 2.130 50 Y HA -0.240 4.310 4.550 -0.000 0.000 0.287 50 Y C 2.747 178.593 175.900 -0.090 0.000 1.124 50 Y CA 1.625 59.740 58.100 0.025 0.000 1.118 50 Y CB -0.077 38.506 38.460 0.205 0.000 0.994 50 Y HN 0.068 nan 8.280 nan 0.000 0.497 51 E N 1.066 121.193 120.200 -0.122 0.000 2.171 51 E HA -0.291 4.059 4.350 -0.000 0.000 0.197 51 E C 2.046 178.615 176.600 -0.052 0.000 0.997 51 E CA 1.592 57.857 56.400 -0.225 0.000 0.810 51 E CB -0.193 29.425 29.700 -0.137 0.000 0.738 51 E HN 0.538 nan 8.360 nan 0.000 0.467 52 K N -0.937 119.351 120.400 -0.188 0.000 1.991 52 K HA -0.115 4.205 4.320 -0.000 0.000 0.207 52 K C 1.836 178.253 176.600 -0.305 0.000 1.045 52 K CA 1.303 57.400 56.287 -0.318 0.000 0.937 52 K CB -0.182 31.960 32.500 -0.596 0.000 0.720 52 K HN 0.171 nan 8.250 nan 0.000 0.438 53 Y N -0.284 119.788 120.300 -0.381 0.000 2.457 53 Y HA -0.015 4.535 4.550 0.000 0.000 0.263 53 Y C 1.573 177.119 175.900 -0.590 0.000 1.164 53 Y CA -0.661 57.077 58.100 -0.604 0.000 1.274 53 Y CB 0.326 38.007 38.460 -1.299 0.000 1.097 53 Y HN 0.411 nan 8.280 nan 0.000 0.523 54 W N 1.603 122.522 121.300 -0.635 0.000 2.519 54 W HA -0.064 4.596 4.660 0.000 0.000 0.266 54 W C 0.319 176.337 176.519 -0.836 0.000 1.253 54 W CA 1.275 58.205 57.345 -0.691 0.000 1.274 54 W CB -0.598 28.252 29.460 -1.016 0.000 1.114 54 W HN 0.279 nan 8.180 nan 0.000 0.596 55 D N 0.189 119.856 120.400 -1.221 0.000 2.431 55 D HA 0.099 4.739 4.640 -0.000 0.000 0.213 55 D C 0.000 175.680 176.300 -1.034 0.000 1.130 55 D CA -0.122 52.768 54.000 -1.850 0.000 0.834 55 D CB -0.352 39.587 40.800 -1.434 0.000 0.985 55 D HN 0.084 nan 8.370 nan 0.000 0.504 56 K N 1.062 121.142 120.400 -0.535 0.000 2.265 56 K HA 0.460 4.780 4.320 -0.000 0.000 0.267 56 K C -1.378 175.210 176.600 -0.020 0.000 0.994 56 K CA -0.633 55.546 56.287 -0.180 0.000 0.860 56 K CB 1.682 34.195 32.500 0.022 0.000 1.099 56 K HN -0.180 nan 8.250 nan 0.000 0.448 57 V N 3.474 123.374 119.914 -0.024 0.000 2.555 57 V HA 0.244 4.364 4.120 -0.000 0.000 0.302 57 V C 0.309 176.417 176.094 0.023 0.000 1.038 57 V CA -0.847 61.489 62.300 0.059 0.000 0.887 57 V CB 1.730 33.596 31.823 0.072 0.000 0.991 57 V HN 1.001 nan 8.190 nan 0.000 0.434 58 T N 2.489 117.074 114.554 0.050 0.000 2.868 58 T HA 0.236 4.586 4.350 -0.000 0.000 0.292 58 T C -1.641 173.003 174.700 -0.094 0.000 1.028 58 T CA -1.390 60.682 62.100 -0.046 0.000 1.059 58 T CB 1.148 70.037 68.868 0.035 0.000 0.991 58 T HN 0.456 nan 8.240 nan 0.000 0.531 59 P HA -0.110 nan 4.420 nan 0.000 0.218 59 P C 1.263 178.486 177.300 -0.129 0.000 1.146 59 P CA 1.044 63.985 63.100 -0.265 0.000 0.820 59 P CB -0.005 31.354 31.700 -0.568 0.000 0.778 60 N N -1.982 116.682 118.700 -0.060 0.000 2.446 60 N HA 0.013 4.753 4.740 -0.000 0.000 0.179 60 N C 1.334 176.840 175.510 -0.008 0.000 1.054 60 N CA 1.380 54.432 53.050 0.003 0.000 0.905 60 N CB 0.159 38.696 38.487 0.083 0.000 0.973 60 N HN 0.186 nan 8.380 nan 0.000 0.448 61 G N 0.156 108.964 108.800 0.012 0.000 2.168 61 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.197 61 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.197 61 G C -0.058 174.887 174.900 0.075 0.000 0.997 61 G CA -0.237 44.878 45.100 0.025 0.000 0.658 61 G HN 0.118 nan 8.290 nan 0.000 0.513 62 V N 2.385 122.365 119.914 0.110 0.000 2.614 62 V HA 0.567 4.687 4.120 -0.000 0.000 0.291 62 V C 1.302 177.537 176.094 0.235 0.000 1.049 62 V CA 0.673 63.076 62.300 0.171 0.000 1.038 62 V CB 1.171 33.122 31.823 0.214 0.000 0.980 62 V HN 0.717 nan 8.190 nan 0.000 0.481 63 T N 1.279 115.969 114.554 0.226 0.000 2.923 63 T HA 0.402 4.752 4.350 -0.000 0.000 0.281 63 T C 0.638 175.422 174.700 0.139 0.000 0.995 63 T CA -0.354 61.871 62.100 0.208 0.000 0.985 63 T CB 0.988 69.996 68.868 0.234 0.000 1.114 63 T HN 0.326 nan 8.240 nan 0.000 0.548 64 F N 0.568 120.345 119.950 -0.289 0.000 2.234 64 F HA 0.095 4.622 4.527 -0.000 0.000 0.296 64 F C 1.873 177.532 175.800 -0.236 0.000 1.089 64 F CA 1.050 58.671 58.000 -0.631 0.000 1.343 64 F CB -0.484 38.066 39.000 -0.751 0.000 1.040 64 F HN 0.559 nan 8.300 nan 0.000 0.498 65 D N 0.156 120.531 120.400 -0.042 0.000 2.264 65 D HA -0.139 4.501 4.640 -0.000 0.000 0.208 65 D C 2.184 178.472 176.300 -0.021 0.000 0.966 65 D CA 0.553 54.540 54.000 -0.021 0.000 0.864 65 D CB -0.114 40.797 40.800 0.185 0.000 0.933 65 D HN 0.176 nan 8.370 nan 0.000 0.499 66 K N 0.674 121.094 120.400 0.034 0.000 2.097 66 K HA -0.061 4.259 4.320 -0.000 0.000 0.205 66 K C 2.038 178.656 176.600 0.029 0.000 1.050 66 K CA 0.378 56.701 56.287 0.060 0.000 0.938 66 K CB -0.398 32.165 32.500 0.105 0.000 0.718 66 K HN 0.170 nan 8.250 nan 0.000 0.442 67 C N 0.545 119.833 119.300 -0.021 0.000 2.476 67 C HA -0.048 4.412 4.460 -0.000 0.000 0.278 67 C C 2.500 177.419 174.990 -0.118 0.000 1.274 67 C CA 0.673 59.696 59.018 0.008 0.000 1.713 67 C CB -0.704 27.065 27.740 0.049 0.000 2.039 67 C HN 0.603 nan 8.230 nan 0.000 0.484 68 I N -0.385 119.969 120.570 -0.360 0.000 3.793 68 I HA 0.065 4.235 4.170 -0.000 0.000 0.315 68 I C 2.176 178.193 176.117 -0.168 0.000 1.275 68 I CA 0.644 61.749 61.300 -0.324 0.000 1.214 68 I CB -0.533 37.101 38.000 -0.609 0.000 1.018 68 I HN 0.147 nan 8.210 nan 0.000 0.439 69 Q N 1.897 121.635 119.800 -0.103 0.000 1.935 69 Q HA -0.272 4.068 4.340 -0.000 0.000 0.212 69 Q C 2.344 178.333 176.000 -0.020 0.000 1.008 69 Q CA 3.417 59.196 55.803 -0.040 0.000 0.868 69 Q CB -1.153 27.593 28.738 0.014 0.000 0.946 69 Q HN 0.542 nan 8.270 nan 0.000 0.418 70 T N -0.905 113.650 114.554 0.002 0.000 2.684 70 T HA -0.251 4.099 4.350 -0.000 0.000 0.267 70 T C 1.636 176.350 174.700 0.023 0.000 1.032 70 T CA 2.329 64.438 62.100 0.015 0.000 1.155 70 T CB -0.949 67.932 68.868 0.021 0.000 0.857 70 T HN 0.583 nan 8.240 nan 0.000 0.457 71 G N 0.233 109.044 108.800 0.019 0.000 2.446 71 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.217 71 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.217 71 G C 1.739 176.695 174.900 0.094 0.000 1.168 71 G CA 1.132 46.263 45.100 0.051 0.000 0.771 71 G HN 0.526 nan 8.290 nan 0.000 0.551 72 V N 1.543 121.461 119.914 0.006 0.000 2.469 72 V HA -0.162 3.958 4.120 -0.000 0.000 0.251 72 V C 2.370 178.550 176.094 0.143 0.000 1.064 72 V CA 2.190 64.486 62.300 -0.007 0.000 1.066 72 V CB -0.378 31.376 31.823 -0.115 0.000 0.667 72 V HN 0.294 nan 8.190 nan 0.000 0.461 73 D N -0.531 119.914 120.400 0.074 0.000 2.213 73 D HA -0.011 4.629 4.640 -0.000 0.000 0.205 73 D C 0.862 177.173 176.300 0.019 0.000 0.961 73 D CA 0.659 54.687 54.000 0.048 0.000 0.853 73 D CB -0.177 40.634 40.800 0.019 0.000 0.967 73 D HN 0.410 nan 8.370 nan 0.000 0.496 74 N N 1.879 120.590 118.700 0.017 0.000 2.816 74 N HA 0.121 4.861 4.740 -0.000 0.000 0.236 74 N C -1.822 173.607 175.510 -0.134 0.000 1.076 74 N CA -1.008 52.014 53.050 -0.046 0.000 0.902 74 N CB 2.218 40.700 38.487 -0.007 0.000 1.149 74 N HN 0.042 nan 8.380 nan 0.000 0.506 75 P HA -0.073 nan 4.420 nan 0.000 0.215 75 P C 0.778 177.915 177.300 -0.271 0.000 1.157 75 P CA 1.156 63.829 63.100 -0.712 0.000 0.863 75 P CB 0.762 32.028 31.700 -0.724 0.000 0.787 76 G N -1.233 107.463 108.800 -0.174 0.000 3.222 76 G HA2 0.488 4.447 3.960 -0.000 0.000 0.263 76 G HA3 0.488 4.447 3.960 -0.000 0.000 0.263 76 G C -1.521 173.342 174.900 -0.061 0.000 1.312 76 G CA -0.273 44.770 45.100 -0.094 0.000 0.934 76 G HN 0.148 nan 8.290 nan 0.000 0.577 77 N N -1.103 117.565 118.700 -0.053 0.000 2.425 77 N HA 0.274 5.014 4.740 -0.000 0.000 0.289 77 N C -0.043 175.391 175.510 -0.127 0.000 1.074 77 N CA -0.562 52.461 53.050 -0.045 0.000 0.905 77 N CB 2.309 40.822 38.487 0.043 0.000 1.586 77 N HN 0.345 nan 8.380 nan 0.000 0.490 78 K N 1.602 121.819 120.400 -0.305 0.000 2.487 78 K HA 0.182 4.502 4.320 -0.000 0.000 0.192 78 K C -0.262 175.982 176.600 -0.594 0.000 1.027 78 K CA 0.565 56.567 56.287 -0.475 0.000 1.054 78 K CB 0.151 32.259 32.500 -0.653 0.000 0.824 78 K HN 0.333 nan 8.250 nan 0.000 0.510 79 F N -0.815 119.084 119.950 -0.085 0.000 2.780 79 F HA 0.315 4.842 4.527 -0.000 0.000 0.394 79 F C 0.296 176.055 175.800 -0.069 0.000 1.244 79 F CA -1.549 56.339 58.000 -0.186 0.000 1.133 79 F CB 0.061 38.956 39.000 -0.174 0.000 1.528 79 F HN -0.199 nan 8.300 nan 0.000 0.496 80 Y N 0.465 120.935 120.300 0.283 0.000 2.359 80 Y HA 0.466 5.016 4.550 0.000 0.000 0.334 80 Y C 0.750 176.727 175.900 0.128 0.000 1.058 80 Y CA -0.110 58.082 58.100 0.154 0.000 1.244 80 Y CB 0.308 38.848 38.460 0.134 0.000 1.187 80 Y HN 0.725 nan 8.280 nan 0.000 0.510 81 G N 2.598 111.538 108.800 0.233 0.000 2.662 81 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.686 81 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.686 81 G C -1.284 173.698 174.900 0.137 0.000 1.271 81 G CA -1.100 44.087 45.100 0.145 0.000 0.816 81 G HN 0.667 nan 8.290 nan 0.000 0.608 82 K N 0.931 121.394 120.400 0.106 0.000 2.312 82 K HA 0.312 4.632 4.320 -0.000 0.000 0.287 82 K C 0.772 177.479 176.600 0.179 0.000 1.062 82 K CA -0.642 55.713 56.287 0.114 0.000 0.934 82 K CB 0.292 32.834 32.500 0.070 0.000 1.027 82 K HN 0.379 nan 8.250 nan 0.000 0.478 83 K N 2.043 122.523 120.400 0.132 0.000 2.180 83 K HA 0.040 4.360 4.320 -0.000 0.000 0.251 83 K C 1.028 177.691 176.600 0.105 0.000 1.014 83 K CA -0.007 56.350 56.287 0.117 0.000 0.913 83 K CB 0.895 33.446 32.500 0.085 0.000 1.008 83 K HN 0.628 nan 8.250 nan 0.000 0.490 84 T N -0.141 114.455 114.554 0.070 0.000 2.735 84 T HA -0.006 4.344 4.350 -0.000 0.000 0.256 84 T C 1.188 175.929 174.700 0.069 0.000 1.042 84 T CA 1.413 63.544 62.100 0.052 0.000 1.147 84 T CB -0.266 68.598 68.868 -0.006 0.000 0.865 84 T HN 0.833 nan 8.240 nan 0.000 0.421 85 G N 0.768 109.603 108.800 0.058 0.000 2.175 85 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.244 85 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.244 85 G C 0.323 175.262 174.900 0.065 0.000 0.982 85 G CA 0.098 45.238 45.100 0.066 0.000 0.641 85 G HN 1.105 nan 8.290 nan 0.000 0.527 86 C N -1.192 118.154 119.300 0.076 0.000 3.173 86 C HA 0.967 5.427 4.460 -0.000 0.000 0.310 86 C C -0.052 174.985 174.990 0.079 0.000 1.306 86 C CA -0.612 58.467 59.018 0.103 0.000 1.426 86 C CB 1.700 29.570 27.740 0.217 0.000 1.800 86 C HN 1.740 nan 8.230 nan 0.000 0.470 87 V N -1.711 118.273 119.914 0.117 0.000 3.007 87 V HA 0.715 4.835 4.120 -0.000 0.000 0.311 87 V C -0.605 175.603 176.094 0.189 0.000 1.120 87 V CA -0.789 61.524 62.300 0.021 0.000 0.980 87 V CB 1.391 33.232 31.823 0.030 0.000 1.033 87 V HN 0.931 nan 8.190 nan 0.000 0.429 88 F N 1.471 121.522 119.950 0.168 0.000 2.418 88 F HA 0.616 5.143 4.527 -0.000 0.000 0.341 88 F C 1.614 177.489 175.800 0.125 0.000 1.120 88 F CA 0.245 58.321 58.000 0.127 0.000 1.232 88 F CB 1.377 40.341 39.000 -0.060 0.000 1.175 88 F HN 0.771 nan 8.300 nan 0.000 0.569 89 G N 0.221 109.236 108.800 0.358 0.000 3.062 89 G HA2 0.209 4.169 3.960 -0.000 0.000 0.228 89 G HA3 0.209 4.169 3.960 -0.000 0.000 0.228 89 G C -0.643 174.367 174.900 0.183 0.000 1.094 89 G CA 0.228 45.467 45.100 0.231 0.000 0.782 89 G HN 0.709 nan 8.290 nan 0.000 0.541 90 D N -1.987 118.520 120.400 0.179 0.000 2.804 90 D HA -0.040 4.600 4.640 -0.000 0.000 0.309 90 D C 0.320 176.618 176.300 -0.003 0.000 1.311 90 D CA -0.597 53.471 54.000 0.113 0.000 0.765 90 D CB 0.247 41.149 40.800 0.170 0.000 1.293 90 D HN -0.068 nan 8.370 nan 0.000 0.434 91 E N -1.197 118.918 120.200 -0.142 0.000 2.401 91 E HA -0.122 4.228 4.350 -0.000 0.000 0.199 91 E C 0.412 176.704 176.600 -0.513 0.000 1.023 91 E CA 0.961 57.137 56.400 -0.373 0.000 0.859 91 E CB -0.116 29.289 29.700 -0.492 0.000 0.780 91 E HN 0.435 nan 8.360 nan 0.000 0.523 92 Y N -1.235 119.012 120.300 -0.088 0.000 2.462 92 Y HA 0.182 4.732 4.550 -0.000 0.000 0.261 92 Y C 2.265 178.050 175.900 -0.192 0.000 1.146 92 Y CA 0.061 58.085 58.100 -0.127 0.000 1.283 92 Y CB 0.579 38.979 38.460 -0.100 0.000 1.090 92 Y HN 0.004 nan 8.280 nan 0.000 0.526 93 S N -0.330 115.352 115.700 -0.031 0.000 2.402 93 S HA -0.218 4.252 4.470 -0.000 0.000 0.229 93 S C 1.730 176.314 174.600 -0.026 0.000 1.021 93 S CA 1.132 59.355 58.200 0.038 0.000 0.974 93 S CB -0.456 62.959 63.200 0.358 0.000 0.800 93 S HN 0.644 nan 8.310 nan 0.000 0.484 94 Y N 1.974 121.960 120.300 -0.523 0.000 2.200 94 Y HA -0.081 4.469 4.550 -0.000 0.000 0.290 94 Y C 2.336 178.154 175.900 -0.136 0.000 1.137 94 Y CA 1.502 59.300 58.100 -0.503 0.000 1.163 94 Y CB -0.071 37.897 38.460 -0.820 0.000 0.988 94 Y HN 0.214 nan 8.280 nan 0.000 0.518 95 E N -0.935 119.046 120.200 -0.365 0.000 2.107 95 E HA -0.206 4.144 4.350 -0.000 0.000 0.191 95 E C 2.231 178.628 176.600 -0.338 0.000 0.982 95 E CA 1.008 57.194 56.400 -0.357 0.000 0.809 95 E CB -0.267 29.336 29.700 -0.162 0.000 0.756 95 E HN 0.487 nan 8.360 nan 0.000 0.459 96 C N -0.163 118.868 119.300 -0.448 0.000 2.435 96 C HA -0.115 4.345 4.460 -0.000 0.000 0.279 96 C C 1.058 175.496 174.990 -0.921 0.000 1.321 96 C CA 0.579 59.178 59.018 -0.699 0.000 1.752 96 C CB -0.529 26.581 27.740 -1.050 0.000 1.959 96 C HN 0.385 nan 8.230 nan 0.000 0.500 97 Y N -0.601 119.456 120.300 -0.405 0.000 2.516 97 Y HA 0.257 4.807 4.550 -0.000 0.000 0.341 97 Y C 1.368 177.150 175.900 -0.197 0.000 0.912 97 Y CA -0.332 57.154 58.100 -1.023 0.000 1.167 97 Y CB -0.321 37.786 38.460 -0.589 0.000 1.195 97 Y HN 0.082 nan 8.280 nan 0.000 0.610 98 K N 1.372 121.734 120.400 -0.063 0.000 2.097 98 K HA -0.185 4.135 4.320 -0.000 0.000 0.205 98 K C 1.752 178.489 176.600 0.228 0.000 1.050 98 K CA 1.494 57.749 56.287 -0.053 0.000 0.938 98 K CB 0.233 32.540 32.500 -0.322 0.000 0.718 98 K HN 0.569 nan 8.250 nan 0.000 0.442 99 E N -0.387 120.037 120.200 0.374 0.000 2.153 99 E HA -0.195 4.155 4.350 -0.000 0.000 0.194 99 E C 1.730 178.572 176.600 0.404 0.000 0.988 99 E CA 0.952 57.562 56.400 0.350 0.000 0.811 99 E CB -0.093 29.782 29.700 0.292 0.000 0.746 99 E HN 0.349 nan 8.360 nan 0.000 0.466 100 F N -0.191 119.998 119.950 0.399 0.000 2.187 100 F HA -0.046 4.481 4.527 -0.000 0.000 0.295 100 F C 1.590 177.547 175.800 0.262 0.000 1.091 100 F CA 0.865 59.042 58.000 0.296 0.000 1.308 100 F CB -0.311 38.888 39.000 0.332 0.000 1.030 100 F HN -0.044 nan 8.300 nan 0.000 0.487 101 F N 1.248 121.292 119.950 0.157 0.000 2.234 101 F HA -0.135 4.392 4.527 -0.000 0.000 0.299 101 F C 2.305 178.204 175.800 0.164 0.000 1.087 101 F CA 1.488 59.554 58.000 0.111 0.000 1.340 101 F CB -0.834 38.488 39.000 0.536 0.000 1.031 101 F HN -0.005 nan 8.300 nan 0.000 0.500 102 D N 0.058 120.708 120.400 0.416 0.000 2.178 102 D HA -0.121 4.519 4.640 -0.000 0.000 0.202 102 D C 2.044 178.479 176.300 0.225 0.000 0.974 102 D CA 0.913 55.126 54.000 0.355 0.000 0.841 102 D CB -0.174 40.816 40.800 0.316 0.000 0.953 102 D HN 0.322 nan 8.370 nan 0.000 0.478 103 K N 0.090 120.572 120.400 0.136 0.000 2.217 103 K HA -0.030 4.290 4.320 -0.000 0.000 0.202 103 K C 2.232 178.865 176.600 0.056 0.000 1.051 103 K CA 0.540 56.884 56.287 0.095 0.000 0.952 103 K CB -0.036 32.518 32.500 0.090 0.000 0.736 103 K HN 0.199 nan 8.250 nan 0.000 0.453 104 C N 1.030 120.317 119.300 -0.023 0.000 2.486 104 C HA 0.086 4.546 4.460 -0.000 0.000 0.279 104 C C 2.583 177.631 174.990 0.098 0.000 1.302 104 C CA -0.018 58.995 59.018 -0.008 0.000 1.720 104 C CB -0.601 27.073 27.740 -0.110 0.000 2.030 104 C HN 0.360 nan 8.230 nan 0.000 0.490 105 I N 1.145 121.828 120.570 0.189 0.000 2.361 105 I HA -0.206 3.964 4.170 -0.000 0.000 0.251 105 I C 2.664 178.964 176.117 0.306 0.000 1.133 105 I CA 1.595 63.058 61.300 0.273 0.000 1.413 105 I CB -0.534 37.661 38.000 0.324 0.000 1.073 105 I HN 0.481 nan 8.210 nan 0.000 0.424 106 E N 0.902 121.262 120.200 0.266 0.000 2.112 106 E HA -0.221 4.129 4.350 -0.000 0.000 0.190 106 E C 2.138 178.901 176.600 0.273 0.000 0.979 106 E CA 0.620 57.190 56.400 0.283 0.000 0.814 106 E CB 0.125 29.959 29.700 0.222 0.000 0.762 106 E HN 0.414 nan 8.360 nan 0.000 0.460 107 E N 0.455 120.771 120.200 0.194 0.000 2.106 107 E HA -0.166 4.184 4.350 -0.000 0.000 0.192 107 E C 2.028 178.715 176.600 0.145 0.000 0.984 107 E CA 0.876 57.385 56.400 0.181 0.000 0.806 107 E CB 0.049 29.827 29.700 0.130 0.000 0.750 107 E HN 0.318 nan 8.360 nan 0.000 0.458 108 I N 0.388 120.998 120.570 0.067 0.000 2.141 108 I HA -0.222 3.948 4.170 -0.000 0.000 0.236 108 I C 2.265 178.323 176.117 -0.099 0.000 1.071 108 I CA 1.021 62.306 61.300 -0.025 0.000 1.345 108 I CB -0.455 37.284 38.000 -0.436 0.000 1.066 108 I HN 0.167 nan 8.210 nan 0.000 0.406 109 H N -0.345 118.787 119.070 0.103 0.000 2.563 109 H HA 0.075 4.631 4.556 -0.000 0.000 0.264 109 H C 0.017 175.454 175.328 0.183 0.000 0.957 109 H CA 0.384 56.484 56.048 0.086 0.000 1.173 109 H CB 0.093 29.889 29.762 0.056 0.000 1.420 109 H HN 0.364 nan 8.280 nan 0.000 0.551 110 H N -1.330 117.922 119.070 0.303 0.000 2.826 110 H HA -0.183 4.373 4.556 0.000 0.000 0.306 110 H C -0.767 174.734 175.328 0.288 0.000 1.235 110 H CA 0.448 56.639 56.048 0.237 0.000 1.150 110 H CB -2.618 27.255 29.762 0.184 0.000 1.409 110 H HN 0.259 nan 8.280 nan 0.000 0.420 111 F N 0.820 120.928 119.950 0.262 0.000 2.482 111 F HA 0.493 5.020 4.527 0.000 0.000 0.331 111 F C 0.135 176.025 175.800 0.151 0.000 1.115 111 F CA -0.676 57.431 58.000 0.180 0.000 0.955 111 F CB 0.985 40.077 39.000 0.154 0.000 1.136 111 F HN -0.098 nan 8.300 nan 0.000 0.452 112 K N 5.824 126.053 120.400 -0.284 0.000 2.185 112 K HA 0.378 4.698 4.320 -0.000 0.000 0.240 112 K C -2.148 174.350 176.600 -0.170 0.000 0.983 112 K CA -1.753 54.458 56.287 -0.127 0.000 0.873 112 K CB 1.516 33.958 32.500 -0.096 0.000 1.118 112 K HN 0.265 nan 8.250 nan 0.000 0.441 113 P HA -0.102 nan 4.420 nan 0.000 0.230 113 P C 0.651 177.950 177.300 -0.001 0.000 1.158 113 P CA 1.006 64.144 63.100 0.063 0.000 0.769 113 P CB 0.221 31.979 31.700 0.097 0.000 0.807 114 S N -3.167 112.488 115.700 -0.075 0.000 2.503 114 S HA 0.075 4.545 4.470 -0.000 0.000 0.215 114 S C 0.778 175.292 174.600 -0.144 0.000 1.003 114 S CA -0.161 57.995 58.200 -0.075 0.000 0.910 114 S CB -0.461 62.704 63.200 -0.058 0.000 0.790 114 S HN 0.001 nan 8.310 nan 0.000 0.514 115 D N 2.164 122.362 120.400 -0.336 0.000 2.339 115 D HA 0.362 5.002 4.640 -0.000 0.000 0.245 115 D C -0.343 175.791 176.300 -0.275 0.000 1.115 115 D CA 0.268 53.968 54.000 -0.499 0.000 0.917 115 D CB 0.871 40.987 40.800 -1.140 0.000 1.192 115 D HN 0.214 nan 8.370 nan 0.000 0.428 116 K N 0.724 121.115 120.400 -0.016 0.000 2.378 116 K HA 0.165 4.485 4.320 -0.000 0.000 0.252 116 K C -0.859 175.962 176.600 0.368 0.000 0.931 116 K CA -0.755 55.669 56.287 0.227 0.000 0.794 116 K CB 1.353 33.913 32.500 0.101 0.000 1.181 116 K HN 0.369 nan 8.250 nan 0.000 0.425 117 H N 4.584 123.825 119.070 0.286 0.000 2.886 117 H HA 0.162 4.718 4.556 -0.000 0.000 0.329 117 H C -1.943 173.428 175.328 0.072 0.000 1.044 117 H CA -0.957 55.167 56.048 0.127 0.000 1.456 117 H CB 0.682 30.399 29.762 -0.076 0.000 1.464 117 H HN 0.406 nan 8.280 nan 0.000 0.573 118 P HA 0.141 nan 4.420 nan 0.000 0.280 118 P C -0.908 176.201 177.300 -0.319 0.000 1.278 118 P CA -0.482 62.447 63.100 -0.285 0.000 0.787 118 P CB 0.436 31.999 31.700 -0.228 0.000 1.163 119 A N -0.158 122.572 122.820 -0.150 0.000 2.295 119 A HA 0.598 4.918 4.320 -0.000 0.000 0.318 119 A C -2.230 175.329 177.584 -0.040 0.000 1.134 119 A CA -1.585 50.409 52.037 -0.072 0.000 0.827 119 A CB -1.088 17.894 19.000 -0.030 0.000 1.136 119 A HN 0.371 nan 8.150 nan 0.000 0.493 120 P HA 0.176 nan 4.420 nan 0.000 0.263 120 P C -1.065 176.275 177.300 0.066 0.000 1.175 120 P CA 0.600 63.745 63.100 0.075 0.000 0.761 120 P CB 0.362 32.114 31.700 0.087 0.000 0.794 121 D N 2.450 122.916 120.400 0.110 0.000 2.402 121 D HA 0.205 4.845 4.640 -0.000 0.000 0.252 121 D C -0.296 176.113 176.300 0.182 0.000 1.294 121 D CA -0.302 53.764 54.000 0.110 0.000 0.948 121 D CB 0.288 41.147 40.800 0.099 0.000 1.202 121 D HN 0.149 nan 8.370 nan 0.000 0.561 122 L N 2.105 123.386 121.223 0.096 0.000 2.910 122 L HA 0.305 4.645 4.340 -0.000 0.000 0.252 122 L C 0.572 177.330 176.870 -0.187 0.000 1.195 122 L CA -0.244 54.600 54.840 0.006 0.000 1.003 122 L CB 0.402 42.448 42.059 -0.021 0.000 1.328 122 L HN 0.285 nan 8.230 nan 0.000 0.540 123 D N 0.922 121.281 120.400 -0.067 0.000 2.508 123 D HA -0.017 4.623 4.640 -0.000 0.000 0.224 123 D C 1.495 177.705 176.300 -0.151 0.000 1.171 123 D CA -0.142 53.779 54.000 -0.132 0.000 1.006 123 D CB 0.526 41.279 40.800 -0.080 0.000 1.073 123 D HN 0.422 nan 8.370 nan 0.000 0.513 124 H N 1.580 120.501 119.070 -0.248 0.000 2.518 124 H HA -0.067 4.489 4.556 0.000 0.000 0.292 124 H C 1.050 176.398 175.328 0.033 0.000 1.068 124 H CA 1.058 57.035 56.048 -0.119 0.000 1.275 124 H CB 0.110 29.735 29.762 -0.227 0.000 1.375 124 H HN 0.150 nan 8.280 nan 0.000 0.563 125 N N 0.877 119.275 118.700 -0.503 0.000 2.216 125 N HA -0.090 4.650 4.740 -0.000 0.000 0.183 125 N C 1.263 176.727 175.510 -0.076 0.000 1.017 125 N CA 0.914 53.799 53.050 -0.275 0.000 0.861 125 N CB -0.014 38.280 38.487 -0.322 0.000 0.986 125 N HN 0.379 nan 8.380 nan 0.000 0.428 126 K N 0.815 121.186 120.400 -0.048 0.000 2.574 126 K HA -0.025 4.295 4.320 -0.000 0.000 0.193 126 K C 0.317 176.949 176.600 0.053 0.000 1.035 126 K CA -0.092 56.200 56.287 0.008 0.000 0.982 126 K CB -0.507 32.004 32.500 0.019 0.000 0.795 126 K HN 0.148 nan 8.250 nan 0.000 0.491 127 L N 1.762 123.038 121.223 0.089 0.000 2.385 127 L HA 0.042 4.382 4.340 -0.000 0.000 0.281 127 L C -0.395 176.513 176.870 0.063 0.000 1.106 127 L CA -0.105 54.803 54.840 0.114 0.000 0.856 127 L CB 0.792 42.969 42.059 0.196 0.000 1.186 127 L HN -0.242 nan 8.230 nan 0.000 0.453 128 V N 7.752 127.695 119.914 0.049 0.000 2.403 128 V HA 0.530 4.650 4.120 -0.000 0.000 0.265 128 V C 1.086 177.190 176.094 0.018 0.000 1.034 128 V CA 0.843 63.160 62.300 0.029 0.000 1.036 128 V CB -0.724 31.117 31.823 0.030 0.000 1.032 128 V HN 1.141 nan 8.190 nan 0.000 0.478 129 G N 4.323 113.118 108.800 -0.008 0.000 2.484 129 G HA2 0.319 4.279 3.960 -0.000 0.000 0.225 129 G HA3 0.319 4.279 3.960 -0.000 0.000 0.225 129 G C 0.674 175.493 174.900 -0.134 0.000 1.250 129 G CA -0.208 44.857 45.100 -0.059 0.000 0.926 129 G HN 2.069 nan 8.290 nan 0.000 0.581 130 G N -2.955 105.645 108.800 -0.332 0.000 2.144 130 G HA2 0.190 4.150 3.960 -0.000 0.000 0.218 130 G HA3 0.190 4.150 3.960 -0.000 0.000 0.218 130 G C 0.124 174.592 174.900 -0.720 0.000 0.988 130 G CA 0.845 45.627 45.100 -0.530 0.000 0.659 130 G HN 1.983 nan 8.290 nan 0.000 0.522 131 V N 1.533 121.033 119.914 -0.690 0.000 2.327 131 V HA 0.565 4.685 4.120 -0.000 0.000 0.272 131 V C 0.126 176.004 176.094 -0.360 0.000 1.019 131 V CA -0.926 61.113 62.300 -0.435 0.000 0.814 131 V CB 0.095 31.813 31.823 -0.175 0.000 1.040 131 V HN 0.282 nan 8.190 nan 0.000 0.440 132 F N 0.710 120.683 119.950 0.039 0.000 2.370 132 F HA 0.451 4.978 4.527 -0.000 0.000 0.319 132 F C 1.139 176.973 175.800 0.056 0.000 1.129 132 F CA -0.937 57.085 58.000 0.037 0.000 1.109 132 F CB 0.702 39.730 39.000 0.046 0.000 1.262 132 F HN 0.341 nan 8.300 nan 0.000 0.534 133 E N 0.535 120.900 120.200 0.276 0.000 2.366 133 E HA -0.063 4.287 4.350 -0.000 0.000 0.266 133 E C 0.051 176.805 176.600 0.257 0.000 1.015 133 E CA 0.058 56.595 56.400 0.228 0.000 0.906 133 E CB 0.556 30.405 29.700 0.248 0.000 0.979 133 E HN 0.614 nan 8.360 nan 0.000 0.443 134 D N 3.629 124.139 120.400 0.183 0.000 2.221 134 D HA -0.226 4.414 4.640 -0.000 0.000 0.204 134 D C 1.710 178.088 176.300 0.130 0.000 0.982 134 D CA 1.301 55.389 54.000 0.146 0.000 0.857 134 D CB 0.200 41.061 40.800 0.101 0.000 0.934 134 D HN 0.370 nan 8.370 nan 0.000 0.475 135 K N -1.292 119.194 120.400 0.144 0.000 2.147 135 K HA -0.190 4.130 4.320 -0.000 0.000 0.205 135 K C 1.141 177.695 176.600 -0.076 0.000 1.049 135 K CA 1.112 57.422 56.287 0.039 0.000 0.936 135 K CB -0.052 32.474 32.500 0.044 0.000 0.722 135 K HN 0.303 nan 8.250 nan 0.000 0.446 136 Y N -0.356 119.977 120.300 0.055 0.000 2.396 136 Y HA 0.121 4.671 4.550 0.000 0.000 0.292 136 Y C 0.607 176.527 175.900 0.034 0.000 1.128 136 Y CA -0.114 58.007 58.100 0.036 0.000 1.194 136 Y CB 0.598 39.066 38.460 0.012 0.000 1.124 136 Y HN -0.287 nan 8.280 nan 0.000 0.543 137 V N 2.330 122.371 119.914 0.212 0.000 2.398 137 V HA 0.227 4.346 4.120 -0.000 0.000 0.286 137 V C 0.331 176.509 176.094 0.139 0.000 1.026 137 V CA -0.805 61.586 62.300 0.151 0.000 0.868 137 V CB 1.661 33.581 31.823 0.163 0.000 0.982 137 V HN 0.174 nan 8.190 nan 0.000 0.443 138 K N 2.229 122.698 120.400 0.114 0.000 2.367 138 K HA 0.268 4.588 4.320 -0.000 0.000 0.195 138 K C 0.440 177.058 176.600 0.030 0.000 1.060 138 K CA 0.409 56.743 56.287 0.078 0.000 1.022 138 K CB 0.919 33.465 32.500 0.076 0.000 0.894 138 K HN 0.784 nan 8.250 nan 0.000 0.540 139 S N -0.630 115.083 115.700 0.021 0.000 2.578 139 S HA 0.481 4.951 4.470 -0.000 0.000 0.272 139 S C -0.998 173.602 174.600 -0.000 0.000 1.145 139 S CA -1.038 57.136 58.200 -0.043 0.000 0.835 139 S CB 1.413 64.481 63.200 -0.220 0.000 1.104 139 S HN 0.095 nan 8.310 nan 0.000 0.458 140 C N 1.289 120.601 119.300 0.020 0.000 2.547 140 C HA 0.933 5.393 4.460 -0.000 0.000 0.313 140 C C -0.283 174.725 174.990 0.029 0.000 1.191 140 C CA -0.540 58.513 59.018 0.059 0.000 1.474 140 C CB 1.555 29.369 27.740 0.123 0.000 2.081 140 C HN 1.061 nan 8.230 nan 0.000 0.476 141 R N 2.590 123.096 120.500 0.010 0.000 2.566 141 R HA 0.750 5.090 4.340 -0.000 0.000 0.271 141 R C -2.179 174.078 176.300 -0.071 0.000 1.071 141 R CA -0.478 55.617 56.100 -0.010 0.000 0.915 141 R CB 1.038 31.323 30.300 -0.024 0.000 1.228 141 R HN 0.820 nan 8.270 nan 0.000 0.449 142 I N 4.890 125.390 120.570 -0.117 0.000 2.439 142 I HA 0.401 4.571 4.170 -0.000 0.000 0.283 142 I C -0.045 175.833 176.117 -0.397 0.000 1.023 142 I CA -0.753 60.337 61.300 -0.350 0.000 1.100 142 I CB 1.638 39.288 38.000 -0.584 0.000 1.238 142 I HN 0.503 nan 8.210 nan 0.000 0.445 143 R N 6.299 126.612 120.500 -0.313 0.000 2.674 143 R HA 0.865 5.205 4.340 -0.000 0.000 0.266 143 R C -1.130 175.127 176.300 -0.072 0.000 1.016 143 R CA -0.234 55.766 56.100 -0.166 0.000 1.062 143 R CB 2.051 32.236 30.300 -0.192 0.000 1.142 143 R HN 0.825 nan 8.270 nan 0.000 0.517 144 C N -0.076 119.280 119.300 0.093 0.000 3.082 144 C HA 0.815 5.275 4.460 -0.000 0.000 0.324 144 C C -0.067 174.914 174.990 -0.014 0.000 1.210 144 C CA -0.618 58.457 59.018 0.095 0.000 1.366 144 C CB 1.098 29.018 27.740 0.300 0.000 1.756 144 C HN 0.934 nan 8.230 nan 0.000 0.485 145 G N 2.310 111.083 108.800 -0.045 0.000 2.417 145 G HA2 0.843 4.803 3.960 -0.000 0.000 0.334 145 G HA3 0.843 4.803 3.960 -0.000 0.000 0.334 145 G C -1.106 173.735 174.900 -0.099 0.000 1.150 145 G CA -0.520 44.538 45.100 -0.070 0.000 0.923 145 G HN 0.918 nan 8.290 nan 0.000 0.485 146 R N -0.409 120.031 120.500 -0.099 0.000 2.680 146 R HA 0.642 4.982 4.340 -0.000 0.000 0.269 146 R C -1.180 175.104 176.300 -0.026 0.000 1.026 146 R CA -0.704 55.315 56.100 -0.136 0.000 0.889 146 R CB 1.909 32.072 30.300 -0.227 0.000 1.241 146 R HN 0.586 nan 8.270 nan 0.000 0.463 147 S N -0.064 115.656 115.700 0.034 0.000 2.599 147 S HA 0.548 5.018 4.470 -0.000 0.000 0.287 147 S C -0.565 174.143 174.600 0.180 0.000 1.105 147 S CA -0.791 57.536 58.200 0.213 0.000 0.899 147 S CB 2.508 65.794 63.200 0.143 0.000 1.100 147 S HN 0.255 nan 8.310 nan 0.000 0.482 148 V N 2.210 122.247 119.914 0.204 0.000 2.432 148 V HA 0.340 4.460 4.120 -0.000 0.000 0.275 148 V C 0.449 176.566 176.094 0.037 0.000 1.043 148 V CA -0.577 61.726 62.300 0.005 0.000 0.925 148 V CB 0.941 32.648 31.823 -0.194 0.000 0.985 148 V HN 0.752 nan 8.190 nan 0.000 0.466 149 K N 2.833 123.255 120.400 0.038 0.000 2.350 149 K HA 0.445 4.765 4.320 -0.000 0.000 0.279 149 K C 1.160 177.770 176.600 0.017 0.000 1.027 149 K CA 0.924 57.226 56.287 0.026 0.000 0.969 149 K CB 0.512 33.029 32.500 0.028 0.000 0.954 149 K HN 1.046 nan 8.250 nan 0.000 0.474 150 G N 1.731 110.536 108.800 0.008 0.000 2.213 150 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.236 150 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.236 150 G C -0.319 174.606 174.900 0.043 0.000 0.991 150 G CA 0.037 45.155 45.100 0.030 0.000 0.629 150 G HN 0.497 nan 8.290 nan 0.000 0.517 151 V N 1.083 121.018 119.914 0.036 0.000 2.630 151 V HA 0.597 4.717 4.120 -0.000 0.000 0.305 151 V C 1.383 177.544 176.094 0.111 0.000 1.046 151 V CA -0.772 61.557 62.300 0.049 0.000 0.934 151 V CB 1.509 33.313 31.823 -0.032 0.000 1.003 151 V HN 0.439 nan 8.190 nan 0.000 0.451 152 C N 3.310 122.681 119.300 0.118 0.000 2.705 152 C HA 0.355 4.815 4.460 -0.000 0.000 0.365 152 C C 0.662 175.765 174.990 0.189 0.000 1.353 152 C CA -0.404 58.695 59.018 0.135 0.000 2.339 152 C CB -0.444 27.361 27.740 0.109 0.000 2.576 152 C HN 0.670 nan 8.230 nan 0.000 0.716 153 L N 2.015 123.312 121.223 0.124 0.000 2.431 153 L HA 0.285 4.625 4.340 -0.000 0.000 0.260 153 L C -1.344 175.542 176.870 0.027 0.000 1.098 153 L CA -1.211 53.640 54.840 0.019 0.000 0.800 153 L CB 0.346 42.403 42.059 -0.004 0.000 1.210 153 L HN 0.406 nan 8.230 nan 0.000 0.465 154 P HA -0.153 nan 4.420 nan 0.000 0.216 154 P C -1.586 175.745 177.300 0.051 0.000 1.154 154 P CA 1.608 64.717 63.100 0.016 0.000 0.865 154 P CB -0.765 30.921 31.700 -0.023 0.000 0.789 155 P HA -0.153 nan 4.420 nan 0.000 0.216 155 P C 0.914 178.254 177.300 0.067 0.000 1.153 155 P CA 2.300 65.436 63.100 0.061 0.000 0.858 155 P CB -0.531 31.211 31.700 0.070 0.000 0.789 156 A N -1.803 121.062 122.820 0.075 0.000 2.538 156 A HA 0.342 4.662 4.320 -0.000 0.000 0.269 156 A C 0.835 178.455 177.584 0.061 0.000 1.231 156 A CA -0.341 51.736 52.037 0.067 0.000 0.948 156 A CB -0.952 18.099 19.000 0.085 0.000 1.110 156 A HN 0.193 nan 8.150 nan 0.000 0.529 157 M N 0.091 119.736 119.600 0.075 0.000 2.359 157 M HA 0.651 5.131 4.480 -0.000 0.000 0.322 157 M C 0.078 176.415 176.300 0.061 0.000 1.166 157 M CA -0.261 55.087 55.300 0.080 0.000 1.067 157 M CB 1.278 33.955 32.600 0.128 0.000 1.523 157 M HN 0.175 nan 8.290 nan 0.000 0.467 158 S N 1.662 117.392 115.700 0.049 0.000 2.713 158 S HA 0.479 4.949 4.470 -0.000 0.000 0.283 158 S C 0.643 175.272 174.600 0.049 0.000 1.161 158 S CA -0.914 57.313 58.200 0.046 0.000 0.999 158 S CB 1.655 64.878 63.200 0.038 0.000 1.039 158 S HN 0.919 nan 8.310 nan 0.000 0.548 159 R N 0.465 120.995 120.500 0.051 0.000 2.105 159 R HA -0.081 4.259 4.340 -0.000 0.000 0.239 159 R C 2.496 178.816 176.300 0.032 0.000 1.135 159 R CA 1.438 57.564 56.100 0.044 0.000 0.967 159 R CB -1.025 29.304 30.300 0.048 0.000 0.861 159 R HN 0.799 nan 8.270 nan 0.000 0.442 160 A N 1.425 124.267 122.820 0.036 0.000 1.902 160 A HA -0.202 4.118 4.320 -0.000 0.000 0.217 160 A C 1.901 179.491 177.584 0.010 0.000 1.181 160 A CA 1.447 53.500 52.037 0.027 0.000 0.623 160 A CB -0.318 18.705 19.000 0.039 0.000 0.818 160 A HN 0.313 nan 8.150 nan 0.000 0.443 161 E N -1.043 119.165 120.200 0.012 0.000 2.150 161 E HA -0.147 4.203 4.350 -0.000 0.000 0.193 161 E C 2.243 178.824 176.600 -0.030 0.000 0.985 161 E CA 0.935 57.330 56.400 -0.009 0.000 0.814 161 E CB -0.094 29.614 29.700 0.014 0.000 0.752 161 E HN 0.586 nan 8.360 nan 0.000 0.466 162 R N 0.785 121.285 120.500 -0.000 0.000 2.119 162 R HA -0.008 4.332 4.340 -0.000 0.000 0.222 162 R C 1.885 178.171 176.300 -0.023 0.000 1.088 162 R CA 0.803 56.903 56.100 0.000 0.000 0.984 162 R CB 0.172 30.489 30.300 0.028 0.000 0.884 162 R HN -0.010 nan 8.270 nan 0.000 0.447 163 R N -0.064 120.425 120.500 -0.018 0.000 2.236 163 R HA -0.041 4.299 4.340 -0.000 0.000 0.208 163 R C 1.938 178.208 176.300 -0.048 0.000 1.036 163 R CA 0.356 56.443 56.100 -0.022 0.000 1.001 163 R CB -0.093 30.204 30.300 -0.005 0.000 0.896 163 R HN 0.133 nan 8.270 nan 0.000 0.464 164 L N 0.151 121.335 121.223 -0.066 0.000 2.023 164 L HA -0.069 4.271 4.340 -0.000 0.000 0.205 164 L C 1.955 178.724 176.870 -0.169 0.000 1.073 164 L CA 1.541 56.319 54.840 -0.102 0.000 0.745 164 L CB -0.389 41.614 42.059 -0.094 0.000 0.900 164 L HN -0.114 nan 8.230 nan 0.000 0.435 165 V N 0.131 119.932 119.914 -0.189 0.000 2.295 165 V HA -0.319 3.801 4.120 -0.000 0.000 0.246 165 V C 2.591 178.568 176.094 -0.196 0.000 1.049 165 V CA 2.010 64.161 62.300 -0.249 0.000 1.024 165 V CB -0.644 31.003 31.823 -0.294 0.000 0.648 165 V HN 0.654 nan 8.190 nan 0.000 0.447 166 E N 0.071 120.194 120.200 -0.130 0.000 2.058 166 E HA -0.299 4.051 4.350 -0.000 0.000 0.194 166 E C 2.375 178.866 176.600 -0.183 0.000 0.997 166 E CA 1.603 57.928 56.400 -0.124 0.000 0.801 166 E CB -0.180 29.504 29.700 -0.027 0.000 0.746 166 E HN 0.351 nan 8.360 nan 0.000 0.450 167 K N 0.551 120.869 120.400 -0.136 0.000 1.978 167 K HA -0.140 4.180 4.320 -0.000 0.000 0.214 167 K C 2.253 178.746 176.600 -0.177 0.000 1.049 167 K CA 1.502 57.713 56.287 -0.126 0.000 0.939 167 K CB -0.778 31.669 32.500 -0.087 0.000 0.721 167 K HN 0.148 nan 8.250 nan 0.000 0.441 168 V N 1.198 120.974 119.914 -0.230 0.000 2.252 168 V HA -0.266 3.854 4.120 -0.000 0.000 0.249 168 V C 2.542 178.476 176.094 -0.267 0.000 1.056 168 V CA 1.968 64.080 62.300 -0.314 0.000 1.022 168 V CB -0.469 30.980 31.823 -0.623 0.000 0.641 168 V HN 0.103 nan 8.190 nan 0.000 0.445 169 V N 0.825 120.574 119.914 -0.276 0.000 2.594 169 V HA -0.197 3.923 4.120 -0.000 0.000 0.253 169 V C 2.555 178.463 176.094 -0.310 0.000 1.069 169 V CA 2.094 64.238 62.300 -0.260 0.000 1.082 169 V CB -0.774 30.914 31.823 -0.225 0.000 0.680 169 V HN 0.772 nan 8.190 nan 0.000 0.469 170 S N -0.608 114.883 115.700 -0.348 0.000 2.425 170 S HA -0.131 4.339 4.470 -0.000 0.000 0.225 170 S C 1.609 176.080 174.600 -0.215 0.000 1.024 170 S CA 0.893 58.850 58.200 -0.405 0.000 0.951 170 S CB -0.312 62.508 63.200 -0.634 0.000 0.796 170 S HN 0.479 nan 8.310 nan 0.000 0.498 171 D N 2.561 122.863 120.400 -0.162 0.000 2.144 171 D HA 0.091 4.731 4.640 -0.000 0.000 0.199 171 D C 2.226 178.472 176.300 -0.090 0.000 0.984 171 D CA 1.402 55.349 54.000 -0.088 0.000 0.834 171 D CB -0.603 40.160 40.800 -0.061 0.000 0.955 171 D HN 0.540 nan 8.370 nan 0.000 0.465 172 A N 0.523 123.263 122.820 -0.134 0.000 1.877 172 A HA -0.112 4.208 4.320 -0.000 0.000 0.216 172 A C 2.202 179.675 177.584 -0.186 0.000 1.186 172 A CA 0.933 52.887 52.037 -0.137 0.000 0.620 172 A CB -0.821 18.088 19.000 -0.152 0.000 0.822 172 A HN 0.262 nan 8.150 nan 0.000 0.443 173 L N -0.240 120.792 121.223 -0.319 0.000 2.633 173 L HA -0.014 4.326 4.340 -0.000 0.000 0.235 173 L C 2.356 179.166 176.870 -0.100 0.000 1.163 173 L CA 0.421 54.942 54.840 -0.531 0.000 0.859 173 L CB -0.502 40.731 42.059 -1.377 0.000 0.973 173 L HN 0.476 nan 8.230 nan 0.000 0.451 174 G N -0.269 108.548 108.800 0.027 0.000 2.623 174 G HA2 -0.065 3.895 3.960 -0.000 0.000 0.214 174 G HA3 -0.065 3.895 3.960 -0.000 0.000 0.214 174 G C 1.491 176.443 174.900 0.086 0.000 1.138 174 G CA 0.519 45.702 45.100 0.137 0.000 0.794 174 G HN 0.456 nan 8.290 nan 0.000 0.535 175 G N 0.241 109.053 108.800 0.020 0.000 2.813 175 G HA2 0.196 4.156 3.960 -0.000 0.000 0.209 175 G HA3 0.196 4.156 3.960 -0.000 0.000 0.209 175 G C 0.617 175.526 174.900 0.015 0.000 1.150 175 G CA -0.454 44.650 45.100 0.007 0.000 0.785 175 G HN 0.359 nan 8.290 nan 0.000 0.535 176 L N 1.459 122.707 121.223 0.043 0.000 2.477 176 L HA 0.224 4.564 4.340 -0.000 0.000 0.272 176 L C 0.425 177.358 176.870 0.103 0.000 1.157 176 L CA 0.296 55.177 54.840 0.068 0.000 0.889 176 L CB 0.704 42.847 42.059 0.141 0.000 1.158 176 L HN 0.062 nan 8.230 nan 0.000 0.473 177 K N 2.226 122.653 120.400 0.045 0.000 2.280 177 K HA 0.758 5.078 4.320 -0.000 0.000 0.234 177 K C 0.434 177.049 176.600 0.026 0.000 1.028 177 K CA -0.277 56.033 56.287 0.039 0.000 0.882 177 K CB 1.727 34.235 32.500 0.014 0.000 1.194 177 K HN 0.682 nan 8.250 nan 0.000 0.458 178 G N 1.761 110.574 108.800 0.022 0.000 2.552 178 G HA2 -0.332 3.628 3.960 -0.000 0.000 0.265 178 G HA3 -0.332 3.628 3.960 -0.000 0.000 0.265 178 G C 0.381 175.293 174.900 0.020 0.000 1.234 178 G CA 0.557 45.663 45.100 0.011 0.000 0.944 178 G HN 0.908 nan 8.290 nan 0.000 0.568 179 D N 0.624 121.027 120.400 0.006 0.000 2.403 179 D HA -0.025 4.615 4.640 -0.000 0.000 0.227 179 D C 2.079 178.400 176.300 0.035 0.000 0.995 179 D CA 1.410 55.419 54.000 0.015 0.000 0.928 179 D CB -0.075 40.726 40.800 0.002 0.000 0.887 179 D HN 0.502 nan 8.370 nan 0.000 0.529 180 L N -0.405 120.841 121.223 0.038 0.000 2.672 180 L HA 0.324 4.664 4.340 -0.000 0.000 0.236 180 L C 1.439 178.482 176.870 0.287 0.000 1.092 180 L CA -0.218 54.680 54.840 0.097 0.000 0.887 180 L CB -0.033 41.978 42.059 -0.081 0.000 1.168 180 L HN -0.058 nan 8.230 nan 0.000 0.502 181 A N 0.553 123.486 122.820 0.189 0.000 2.536 181 A HA 0.447 4.767 4.320 -0.000 0.000 0.234 181 A C 0.613 178.291 177.584 0.158 0.000 1.076 181 A CA 1.062 53.234 52.037 0.224 0.000 0.769 181 A CB -0.097 18.971 19.000 0.113 0.000 1.020 181 A HN 0.338 nan 8.150 nan 0.000 0.508 182 G N -0.125 108.725 108.800 0.083 0.000 2.490 182 G HA2 0.536 4.496 3.960 -0.000 0.000 0.308 182 G HA3 0.536 4.496 3.960 -0.000 0.000 0.308 182 G C -1.216 173.356 174.900 -0.546 0.000 1.286 182 G CA -0.225 44.586 45.100 -0.483 0.000 0.825 182 G HN 0.840 nan 8.290 nan 0.000 0.479 183 K N -0.946 118.868 120.400 -0.976 0.000 2.477 183 K HA 0.568 4.888 4.320 -0.000 0.000 0.255 183 K C -1.893 174.076 176.600 -1.052 0.000 0.952 183 K CA -0.821 55.002 56.287 -0.773 0.000 0.826 183 K CB 2.638 34.769 32.500 -0.615 0.000 1.331 183 K HN 0.512 nan 8.250 nan 0.000 0.437 184 Y N 2.248 122.107 120.300 -0.735 0.000 2.334 184 Y HA 0.388 4.938 4.550 -0.000 0.000 0.328 184 Y C -1.648 173.797 175.900 -0.759 0.000 1.130 184 Y CA -0.555 57.285 58.100 -0.434 0.000 1.163 184 Y CB 0.790 39.265 38.460 0.026 0.000 1.207 184 Y HN 0.451 nan 8.280 nan 0.000 0.471 185 Y N 6.661 126.621 120.300 -0.566 0.000 2.332 185 Y HA 0.394 4.944 4.550 -0.000 0.000 0.326 185 Y C -2.486 172.973 175.900 -0.736 0.000 0.978 185 Y CA -2.612 55.146 58.100 -0.569 0.000 1.205 185 Y CB 1.410 39.694 38.460 -0.294 0.000 1.131 185 Y HN 0.466 nan 8.280 nan 0.000 0.462 186 P HA 0.087 nan 4.420 nan 0.000 0.286 186 P C 0.290 177.485 177.300 -0.175 0.000 1.269 186 P CA -0.422 62.438 63.100 -0.400 0.000 0.787 186 P CB 1.989 33.518 31.700 -0.285 0.000 0.920 187 L N 3.455 124.600 121.223 -0.130 0.000 2.127 187 L HA -0.157 4.183 4.340 -0.000 0.000 0.211 187 L C 2.669 179.492 176.870 -0.079 0.000 1.089 187 L CA 2.524 57.299 54.840 -0.108 0.000 0.757 187 L CB -2.113 39.857 42.059 -0.148 0.000 0.899 187 L HN 0.466 nan 8.230 nan 0.000 0.434 188 T N -4.375 110.131 114.554 -0.081 0.000 2.803 188 T HA -0.191 4.159 4.350 -0.000 0.000 0.269 188 T C 1.508 176.189 174.700 -0.031 0.000 1.052 188 T CA 1.830 63.902 62.100 -0.047 0.000 1.136 188 T CB -0.775 68.070 68.868 -0.038 0.000 0.864 188 T HN 0.463 nan 8.240 nan 0.000 0.467 189 T N -1.551 112.978 114.554 -0.042 0.000 3.040 189 T HA 0.409 4.759 4.350 -0.000 0.000 0.250 189 T C 0.599 175.282 174.700 -0.030 0.000 1.058 189 T CA -0.496 61.587 62.100 -0.029 0.000 0.988 189 T CB -0.238 68.613 68.868 -0.028 0.000 0.993 189 T HN 0.420 nan 8.240 nan 0.000 0.519 190 M N 4.342 123.917 119.600 -0.042 0.000 2.200 190 M HA 0.246 4.726 4.480 -0.000 0.000 0.355 190 M C 0.195 176.472 176.300 -0.038 0.000 1.283 190 M CA -0.606 54.665 55.300 -0.048 0.000 1.124 190 M CB 0.618 33.176 32.600 -0.071 0.000 1.625 190 M HN 0.265 nan 8.290 nan 0.000 0.463 191 N N 3.899 122.575 118.700 -0.039 0.000 2.413 191 N HA 0.089 4.829 4.740 -0.000 0.000 0.266 191 N C -0.062 175.428 175.510 -0.034 0.000 1.238 191 N CA -0.254 52.778 53.050 -0.030 0.000 0.972 191 N CB 0.532 39.002 38.487 -0.027 0.000 1.210 191 N HN 0.750 nan 8.380 nan 0.000 0.547 192 E N 0.211 120.396 120.200 -0.025 0.000 2.072 192 E HA -0.128 4.222 4.350 -0.000 0.000 0.191 192 E C 1.554 178.131 176.600 -0.037 0.000 0.985 192 E CA 1.261 57.645 56.400 -0.027 0.000 0.801 192 E CB 0.069 29.758 29.700 -0.018 0.000 0.750 192 E HN 0.583 nan 8.360 nan 0.000 0.452 193 K N 0.714 121.092 120.400 -0.037 0.000 2.032 193 K HA -0.162 4.158 4.320 -0.000 0.000 0.209 193 K C 1.867 178.437 176.600 -0.051 0.000 1.048 193 K CA 1.569 57.832 56.287 -0.040 0.000 0.927 193 K CB -0.013 32.466 32.500 -0.035 0.000 0.712 193 K HN 0.060 nan 8.250 nan 0.000 0.441 194 D N 0.523 120.887 120.400 -0.059 0.000 2.078 194 D HA -0.212 4.428 4.640 -0.000 0.000 0.193 194 D C 1.996 178.246 176.300 -0.083 0.000 0.990 194 D CA 1.203 55.157 54.000 -0.077 0.000 0.827 194 D CB -0.355 40.387 40.800 -0.097 0.000 0.975 194 D HN 0.254 nan 8.370 nan 0.000 0.451 195 Q N 0.886 120.634 119.800 -0.087 0.000 2.118 195 Q HA -0.260 4.080 4.340 -0.000 0.000 0.211 195 Q C 1.763 177.705 176.000 -0.096 0.000 0.998 195 Q CA 1.991 57.733 55.803 -0.101 0.000 0.872 195 Q CB -0.066 28.623 28.738 -0.082 0.000 0.925 195 Q HN 0.330 nan 8.270 nan 0.000 0.414 196 E N -0.439 119.716 120.200 -0.075 0.000 2.152 196 E HA -0.217 4.133 4.350 -0.000 0.000 0.192 196 E C 2.008 178.562 176.600 -0.076 0.000 0.983 196 E CA 1.026 57.381 56.400 -0.074 0.000 0.818 196 E CB 0.026 29.690 29.700 -0.059 0.000 0.758 196 E HN 0.385 nan 8.360 nan 0.000 0.467 197 Q N 0.989 120.750 119.800 -0.064 0.000 2.046 197 Q HA -0.085 4.255 4.340 -0.000 0.000 0.200 197 Q C 1.978 177.957 176.000 -0.034 0.000 0.975 197 Q CA 1.172 56.944 55.803 -0.052 0.000 0.836 197 Q CB -0.100 28.615 28.738 -0.039 0.000 0.896 197 Q HN 0.261 nan 8.270 nan 0.000 0.428 198 L N -0.138 121.072 121.223 -0.021 0.000 2.201 198 L HA -0.129 4.211 4.340 -0.000 0.000 0.212 198 L C 2.155 179.027 176.870 0.004 0.000 1.105 198 L CA 0.784 55.659 54.840 0.058 0.000 0.775 198 L CB -0.254 41.812 42.059 0.011 0.000 0.913 198 L HN 0.363 nan 8.230 nan 0.000 0.440 199 I N -0.464 120.053 120.570 -0.088 0.000 2.193 199 I HA -0.273 3.897 4.170 -0.000 0.000 0.240 199 I C 2.540 178.537 176.117 -0.201 0.000 1.084 199 I CA 1.152 62.375 61.300 -0.128 0.000 1.365 199 I CB -0.199 37.721 38.000 -0.132 0.000 1.064 199 I HN 0.269 nan 8.210 nan 0.000 0.410 200 E N 0.861 120.939 120.200 -0.203 0.000 2.204 200 E HA -0.264 4.086 4.350 -0.000 0.000 0.195 200 E C 1.085 177.401 176.600 -0.472 0.000 0.990 200 E CA 1.324 57.555 56.400 -0.282 0.000 0.821 200 E CB 0.098 29.697 29.700 -0.168 0.000 0.750 200 E HN 0.406 nan 8.360 nan 0.000 0.477 201 D N -0.681 119.493 120.400 -0.378 0.000 2.355 201 D HA -0.053 4.587 4.640 -0.000 0.000 0.218 201 D C -0.081 175.740 176.300 -0.800 0.000 1.004 201 D CA 0.544 54.271 54.000 -0.455 0.000 0.880 201 D CB 0.210 40.930 40.800 -0.133 0.000 0.911 201 D HN 0.287 nan 8.370 nan 0.000 0.528 202 H N -2.577 116.212 119.070 -0.467 0.000 3.172 202 H HA -0.155 4.401 4.556 0.000 0.000 0.217 202 H C 0.465 175.585 175.328 -0.348 0.000 1.165 202 H CA 0.436 56.249 56.048 -0.391 0.000 1.119 202 H CB -1.855 27.659 29.762 -0.412 0.000 1.177 202 H HN 0.206 nan 8.280 nan 0.000 0.310 203 F N 0.147 120.192 119.950 0.158 0.000 2.315 203 F HA 0.201 4.728 4.527 0.000 0.000 0.284 203 F C 1.384 177.390 175.800 0.343 0.000 1.049 203 F CA 0.108 58.238 58.000 0.216 0.000 1.323 203 F CB 0.160 39.216 39.000 0.092 0.000 1.113 203 F HN 0.033 nan 8.300 nan 0.000 0.544 204 L N 1.446 122.827 121.223 0.263 0.000 2.307 204 L HA 0.386 4.726 4.340 -0.000 0.000 0.282 204 L C -0.297 176.371 176.870 -0.338 0.000 1.051 204 L CA -1.401 53.374 54.840 -0.107 0.000 0.804 204 L CB 0.162 42.062 42.059 -0.265 0.000 1.197 204 L HN 0.088 nan 8.230 nan 0.000 0.431 205 F N 1.722 121.160 119.950 -0.853 0.000 2.563 205 F HA 0.337 4.864 4.527 -0.000 0.000 0.363 205 F C 0.722 176.327 175.800 -0.324 0.000 1.123 205 F CA -0.755 56.716 58.000 -0.882 0.000 1.307 205 F CB -0.449 37.609 39.000 -1.569 0.000 1.115 205 F HN 0.754 nan 8.300 nan 0.000 0.592 206 E N 2.601 122.785 120.200 -0.027 0.000 2.455 206 E HA 0.103 4.453 4.350 -0.000 0.000 0.259 206 E C -0.599 175.988 176.600 -0.022 0.000 1.245 206 E CA -0.815 55.557 56.400 -0.047 0.000 1.013 206 E CB 0.373 30.055 29.700 -0.031 0.000 0.978 206 E HN 0.682 nan 8.360 nan 0.000 0.479 207 K N 0.772 121.128 120.400 -0.073 0.000 2.440 207 K HA 0.050 4.370 4.320 -0.000 0.000 0.270 207 K C -1.973 174.473 176.600 -0.257 0.000 0.980 207 K CA -1.131 55.083 56.287 -0.122 0.000 0.953 207 K CB -0.025 32.410 32.500 -0.109 0.000 0.925 207 K HN 0.432 nan 8.250 nan 0.000 0.497 208 P HA 0.018 nan 4.420 nan 0.000 0.226 208 P C -0.168 176.903 177.300 -0.382 0.000 1.783 208 P CA 0.123 62.789 63.100 -0.724 0.000 0.980 208 P CB -0.471 30.352 31.700 -1.463 0.000 1.967 209 T N -3.651 110.770 114.554 -0.221 0.000 3.084 209 T HA 0.273 4.623 4.350 -0.000 0.000 0.270 209 T C 0.931 175.589 174.700 -0.070 0.000 1.008 209 T CA -0.387 61.636 62.100 -0.128 0.000 0.900 209 T CB -0.035 68.781 68.868 -0.088 0.000 1.084 209 T HN 0.174 nan 8.240 nan 0.000 0.538 210 G N 0.596 109.351 108.800 -0.075 0.000 2.361 210 G HA2 0.500 4.460 3.960 -0.000 0.000 0.260 210 G HA3 0.500 4.460 3.960 -0.000 0.000 0.260 210 G C 1.122 176.015 174.900 -0.012 0.000 1.261 210 G CA -0.194 44.893 45.100 -0.021 0.000 0.897 210 G HN 0.377 nan 8.290 nan 0.000 0.499 211 A N 3.050 125.883 122.820 0.021 0.000 1.917 211 A HA -0.133 4.187 4.320 -0.000 0.000 0.219 211 A C 2.257 179.848 177.584 0.012 0.000 1.182 211 A CA 1.851 53.897 52.037 0.015 0.000 0.633 211 A CB -0.342 18.675 19.000 0.028 0.000 0.819 211 A HN 1.027 nan 8.150 nan 0.000 0.448 212 L N -1.071 120.164 121.223 0.020 0.000 2.109 212 L HA -0.017 4.323 4.340 -0.000 0.000 0.207 212 L C 2.160 179.037 176.870 0.011 0.000 1.086 212 L CA 1.922 56.773 54.840 0.018 0.000 0.760 212 L CB -0.508 41.565 42.059 0.022 0.000 0.910 212 L HN 0.280 nan 8.230 nan 0.000 0.437 213 L N -0.231 120.993 121.223 0.001 0.000 2.046 213 L HA -0.155 4.185 4.340 -0.000 0.000 0.208 213 L C 2.514 179.377 176.870 -0.012 0.000 1.077 213 L CA 2.521 57.357 54.840 -0.007 0.000 0.747 213 L CB -0.949 41.086 42.059 -0.040 0.000 0.896 213 L HN 0.655 nan 8.230 nan 0.000 0.432 214 T N -5.131 109.407 114.554 -0.027 0.000 2.937 214 T HA -0.099 4.251 4.350 -0.000 0.000 0.260 214 T C 1.736 176.438 174.700 0.005 0.000 1.051 214 T CA 1.100 63.186 62.100 -0.024 0.000 1.141 214 T CB -1.086 67.756 68.868 -0.043 0.000 0.879 214 T HN 0.494 nan 8.240 nan 0.000 0.459 215 T N 0.674 115.233 114.554 0.009 0.000 3.055 215 T HA 0.033 4.383 4.350 -0.000 0.000 0.265 215 T C 2.149 176.867 174.700 0.030 0.000 1.111 215 T CA 0.983 63.095 62.100 0.020 0.000 1.118 215 T CB -0.533 68.344 68.868 0.016 0.000 0.909 215 T HN 0.549 nan 8.240 nan 0.000 0.501 216 S N 0.343 116.061 115.700 0.030 0.000 2.524 216 S HA 0.450 4.920 4.470 -0.000 0.000 0.216 216 S C 1.850 176.478 174.600 0.047 0.000 0.987 216 S CA 0.410 58.632 58.200 0.037 0.000 0.909 216 S CB -0.467 62.751 63.200 0.031 0.000 0.781 216 S HN 1.244 nan 8.310 nan 0.000 0.521 217 G N -0.189 108.640 108.800 0.048 0.000 2.144 217 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.218 217 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.218 217 G C 0.528 175.471 174.900 0.072 0.000 0.988 217 G CA -0.066 45.069 45.100 0.058 0.000 0.659 217 G HN 0.570 nan 8.290 nan 0.000 0.522 218 C N 0.781 120.123 119.300 0.070 0.000 2.626 218 C HA 0.637 5.097 4.460 -0.000 0.000 0.266 218 C C 2.133 177.226 174.990 0.173 0.000 1.317 218 C CA 0.964 60.040 59.018 0.098 0.000 1.716 218 C CB -0.701 27.081 27.740 0.071 0.000 1.819 218 C HN 1.073 nan 8.230 nan 0.000 0.578 219 A N -0.024 122.886 122.820 0.150 0.000 2.616 219 A HA 0.357 4.677 4.320 -0.000 0.000 0.294 219 A C 0.300 178.021 177.584 0.229 0.000 1.091 219 A CA -0.335 51.837 52.037 0.225 0.000 0.971 219 A CB -0.100 18.880 19.000 -0.034 0.000 1.222 219 A HN 0.543 nan 8.150 nan 0.000 0.521 220 R N 1.283 121.897 120.500 0.190 0.000 2.438 220 R HA 0.300 4.640 4.340 -0.000 0.000 0.287 220 R C -0.257 176.153 176.300 0.184 0.000 1.077 220 R CA 0.249 56.443 56.100 0.156 0.000 1.034 220 R CB 0.245 30.611 30.300 0.110 0.000 0.993 220 R HN 0.427 nan 8.270 nan 0.000 0.459 221 D N -0.029 120.471 120.400 0.166 0.000 2.946 221 D HA -0.248 4.392 4.640 -0.000 0.000 0.202 221 D C -0.290 176.119 176.300 0.182 0.000 1.068 221 D CA 0.839 54.924 54.000 0.142 0.000 1.011 221 D CB -0.917 39.941 40.800 0.097 0.000 1.105 221 D HN 0.580 nan 8.370 nan 0.000 0.425 222 W N 3.198 124.525 121.300 0.045 0.000 2.377 222 W HA 0.044 4.704 4.660 -0.000 0.000 0.341 222 W C -1.486 175.060 176.519 0.044 0.000 1.240 222 W CA 0.126 57.502 57.345 0.051 0.000 1.311 222 W CB 0.143 29.633 29.460 0.051 0.000 1.175 222 W HN 0.003 nan 8.180 nan 0.000 0.571 223 P HA -0.000 nan 4.420 nan 0.000 0.259 223 P C -0.367 176.712 177.300 -0.368 0.000 1.530 223 P CA -0.068 62.661 63.100 -0.618 0.000 1.022 223 P CB -0.097 31.400 31.700 -0.338 0.000 1.514 224 D N 1.133 121.441 120.400 -0.152 0.000 2.434 224 D HA 0.235 4.875 4.640 -0.000 0.000 0.252 224 D C 1.597 177.840 176.300 -0.095 0.000 1.185 224 D CA 1.755 55.707 54.000 -0.080 0.000 0.886 224 D CB -0.134 40.660 40.800 -0.010 0.000 1.148 224 D HN 0.294 nan 8.370 nan 0.000 0.483 225 G N 3.382 112.144 108.800 -0.063 0.000 2.179 225 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.260 225 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.260 225 G C 0.386 175.265 174.900 -0.034 0.000 0.977 225 G CA 0.107 45.191 45.100 -0.027 0.000 0.641 225 G HN 0.574 nan 8.290 nan 0.000 0.533 226 R N 0.159 120.580 120.500 -0.132 0.000 2.407 226 R HA 0.723 5.063 4.340 -0.000 0.000 0.303 226 R C 0.663 176.989 176.300 0.043 0.000 0.981 226 R CA 0.724 56.748 56.100 -0.127 0.000 0.905 226 R CB 1.801 31.789 30.300 -0.520 0.000 1.099 226 R HN 0.815 nan 8.270 nan 0.000 0.459 227 G N 1.002 109.958 108.800 0.260 0.000 2.550 227 G HA2 0.504 4.464 3.960 -0.000 0.000 0.293 227 G HA3 0.504 4.464 3.960 -0.000 0.000 0.293 227 G C -1.778 173.435 174.900 0.522 0.000 1.402 227 G CA -0.569 44.703 45.100 0.286 0.000 0.784 227 G HN 0.515 nan 8.290 nan 0.000 0.482 228 I N -0.652 120.173 120.570 0.425 0.000 2.647 228 I HA 0.755 4.925 4.170 -0.000 0.000 0.295 228 I C -1.895 174.573 176.117 0.584 0.000 1.078 228 I CA -1.359 60.270 61.300 0.549 0.000 1.048 228 I CB 2.303 40.541 38.000 0.396 0.000 1.239 228 I HN 0.724 nan 8.210 nan 0.000 0.421 229 W N 8.089 129.621 121.300 0.387 0.000 2.600 229 W HA 0.589 5.249 4.660 -0.000 0.000 0.325 229 W C -1.439 175.196 176.519 0.193 0.000 1.034 229 W CA -0.123 57.360 57.345 0.229 0.000 1.226 229 W CB 0.905 30.471 29.460 0.176 0.000 1.379 229 W HN 0.652 nan 8.180 nan 0.000 0.466 230 H N 2.125 121.010 119.070 -0.308 0.000 3.012 230 H HA 0.509 5.065 4.556 -0.000 0.000 0.367 230 H C -0.659 174.305 175.328 -0.607 0.000 1.211 230 H CA -1.312 54.575 56.048 -0.268 0.000 1.139 230 H CB 0.549 30.296 29.762 -0.025 0.000 1.838 230 H HN 0.411 nan 8.280 nan 0.000 0.550 231 N N 0.913 119.581 118.700 -0.053 0.000 2.408 231 N HA 0.051 4.791 4.740 -0.000 0.000 0.260 231 N C 0.197 175.758 175.510 0.085 0.000 1.242 231 N CA -0.484 52.551 53.050 -0.024 0.000 0.959 231 N CB 0.305 38.886 38.487 0.157 0.000 1.201 231 N HN 0.700 nan 8.380 nan 0.000 0.511 232 N N 0.531 119.253 118.700 0.036 0.000 2.137 232 N HA -0.197 4.543 4.740 -0.000 0.000 0.190 232 N C 0.851 176.349 175.510 -0.020 0.000 1.017 232 N CA 1.470 54.535 53.050 0.024 0.000 0.859 232 N CB -0.231 38.263 38.487 0.012 0.000 1.002 232 N HN 0.720 nan 8.380 nan 0.000 0.428 233 E N 0.627 120.823 120.200 -0.007 0.000 2.208 233 E HA -0.005 4.345 4.350 -0.000 0.000 0.193 233 E C -0.017 176.519 176.600 -0.107 0.000 0.988 233 E CA 0.285 56.669 56.400 -0.027 0.000 0.828 233 E CB -0.031 29.683 29.700 0.024 0.000 0.763 233 E HN 0.274 nan 8.360 nan 0.000 0.478 234 K N 0.632 120.950 120.400 -0.136 0.000 3.167 234 K HA -0.148 4.172 4.320 -0.000 0.000 0.272 234 K C -0.114 176.411 176.600 -0.124 0.000 1.137 234 K CA 0.670 56.762 56.287 -0.326 0.000 0.800 234 K CB -1.457 30.549 32.500 -0.823 0.000 1.253 234 K HN 0.259 nan 8.250 nan 0.000 0.497 235 N N 0.366 119.112 118.700 0.076 0.000 2.200 235 N HA 0.125 4.865 4.740 -0.000 0.000 0.224 235 N C -0.486 175.207 175.510 0.306 0.000 1.179 235 N CA -0.272 52.888 53.050 0.182 0.000 0.877 235 N CB 0.385 38.966 38.487 0.156 0.000 1.072 235 N HN 0.224 nan 8.380 nan 0.000 0.519 236 F N 0.789 120.834 119.950 0.158 0.000 2.588 236 F HA 0.653 5.180 4.527 -0.000 0.000 0.318 236 F C -2.116 173.877 175.800 0.322 0.000 1.155 236 F CA -0.896 57.239 58.000 0.226 0.000 0.967 236 F CB 1.099 40.230 39.000 0.217 0.000 1.236 236 F HN -0.144 nan 8.300 nan 0.000 0.455 237 L N 5.503 126.527 121.223 -0.332 0.000 2.568 237 L HA 0.855 5.195 4.340 -0.000 0.000 0.257 237 L C -1.355 175.458 176.870 -0.094 0.000 1.024 237 L CA -1.114 53.753 54.840 0.044 0.000 0.854 237 L CB 1.944 44.145 42.059 0.236 0.000 1.460 237 L HN 0.363 nan 8.230 nan 0.000 0.409 238 V N -0.568 119.499 119.914 0.255 0.000 2.733 238 V HA 0.523 4.643 4.120 -0.000 0.000 0.306 238 V C -1.334 175.055 176.094 0.492 0.000 1.084 238 V CA -0.468 61.935 62.300 0.171 0.000 0.905 238 V CB 2.106 33.954 31.823 0.041 0.000 1.010 238 V HN 0.580 nan 8.190 nan 0.000 0.424 239 W N 4.076 125.498 121.300 0.203 0.000 2.448 239 W HA 0.756 5.416 4.660 -0.000 0.000 0.339 239 W C -0.232 176.366 176.519 0.133 0.000 1.124 239 W CA -1.405 56.104 57.345 0.273 0.000 1.262 239 W CB 0.798 30.387 29.460 0.214 0.000 1.251 239 W HN 0.299 nan 8.180 nan 0.000 0.597 240 I N 3.492 124.288 120.570 0.378 0.000 2.466 240 I HA 0.114 4.284 4.170 -0.000 0.000 0.289 240 I C -0.105 176.051 176.117 0.064 0.000 1.026 240 I CA -0.950 60.459 61.300 0.183 0.000 1.078 240 I CB 1.546 39.647 38.000 0.169 0.000 1.249 240 I HN 0.407 nan 8.210 nan 0.000 0.429 241 N N 3.341 122.067 118.700 0.043 0.000 2.735 241 N HA -0.195 4.545 4.740 -0.000 0.000 0.248 241 N C 0.465 175.916 175.510 -0.099 0.000 1.083 241 N CA 1.004 54.062 53.050 0.013 0.000 0.703 241 N CB -0.748 37.748 38.487 0.015 0.000 1.005 241 N HN 0.743 nan 8.380 nan 0.000 0.550 242 E N 0.742 120.824 120.200 -0.197 0.000 3.280 242 E HA 0.052 4.402 4.350 -0.000 0.000 0.487 242 E C 1.209 177.797 176.600 -0.021 0.000 0.261 242 E CA -0.123 56.147 56.400 -0.218 0.000 2.810 242 E CB 0.147 29.425 29.700 -0.703 0.000 2.284 242 E HN 0.344 nan 8.360 nan 0.000 0.409 243 E N -0.131 120.067 120.200 -0.004 0.000 2.110 243 E HA -0.142 4.208 4.350 -0.000 0.000 0.193 243 E C -0.309 176.269 176.600 -0.037 0.000 0.988 243 E CA 1.065 57.473 56.400 0.013 0.000 0.804 243 E CB 0.205 29.926 29.700 0.036 0.000 0.745 243 E HN 0.175 nan 8.360 nan 0.000 0.458 244 D N -2.377 117.999 120.400 -0.041 0.000 2.490 244 D HA 0.158 4.798 4.640 -0.000 0.000 0.232 244 D C 0.292 176.555 176.300 -0.062 0.000 1.053 244 D CA -0.469 53.464 54.000 -0.110 0.000 0.914 244 D CB 1.106 41.864 40.800 -0.070 0.000 1.431 244 D HN 0.142 nan 8.370 nan 0.000 0.483 245 H N 0.203 119.268 119.070 -0.009 0.000 2.290 245 H HA -0.009 4.547 4.556 0.000 0.000 0.298 245 H C 0.406 175.720 175.328 -0.024 0.000 1.087 245 H CA 0.985 57.018 56.048 -0.025 0.000 1.291 245 H CB 0.274 30.013 29.762 -0.039 0.000 1.369 245 H HN 0.213 nan 8.280 nan 0.000 0.492 246 I N 0.781 121.407 120.570 0.092 0.000 2.465 246 I HA 0.336 4.506 4.170 -0.000 0.000 0.291 246 I C -0.428 175.679 176.117 -0.016 0.000 1.014 246 I CA -0.731 60.581 61.300 0.021 0.000 1.093 246 I CB 2.031 40.013 38.000 -0.031 0.000 1.267 246 I HN 0.061 nan 8.210 nan 0.000 0.431 247 R N 5.107 125.590 120.500 -0.029 0.000 2.502 247 R HA 0.567 4.907 4.340 -0.000 0.000 0.300 247 R C -1.407 174.779 176.300 -0.189 0.000 0.984 247 R CA -0.818 55.193 56.100 -0.149 0.000 0.882 247 R CB 2.454 32.563 30.300 -0.318 0.000 1.180 247 R HN 0.325 nan 8.270 nan 0.000 0.444 248 V N 5.713 125.542 119.914 -0.142 0.000 2.370 248 V HA 0.514 4.634 4.120 -0.000 0.000 0.279 248 V C 0.297 176.349 176.094 -0.069 0.000 1.029 248 V CA -0.508 61.701 62.300 -0.152 0.000 0.870 248 V CB 1.611 33.386 31.823 -0.081 0.000 0.984 248 V HN 0.558 nan 8.190 nan 0.000 0.451 249 I N 3.585 124.032 120.570 -0.204 0.000 2.509 249 I HA 0.493 4.663 4.170 -0.000 0.000 0.293 249 I C -0.132 176.014 176.117 0.049 0.000 1.020 249 I CA -0.244 61.007 61.300 -0.081 0.000 1.088 249 I CB 2.215 40.101 38.000 -0.190 0.000 1.267 249 I HN 0.560 nan 8.210 nan 0.000 0.430 250 S N 7.875 123.707 115.700 0.220 0.000 2.502 250 S HA 0.900 5.370 4.470 -0.000 0.000 0.304 250 S C -0.709 174.007 174.600 0.193 0.000 1.097 250 S CA -0.599 57.788 58.200 0.311 0.000 1.045 250 S CB 0.798 64.274 63.200 0.460 0.000 1.019 250 S HN 0.600 nan 8.310 nan 0.000 0.481 251 M N 3.472 123.194 119.600 0.203 0.000 2.426 251 M HA 0.528 5.008 4.480 -0.000 0.000 0.289 251 M C -1.700 174.698 176.300 0.163 0.000 1.168 251 M CA -0.845 54.548 55.300 0.155 0.000 0.933 251 M CB 1.798 34.480 32.600 0.137 0.000 1.750 251 M HN 0.624 nan 8.290 nan 0.000 0.494 252 Q N 0.919 120.787 119.800 0.114 0.000 2.511 252 Q HA 0.644 4.984 4.340 -0.000 0.000 0.289 252 Q C -1.743 174.295 176.000 0.062 0.000 1.021 252 Q CA -1.228 54.638 55.803 0.105 0.000 0.785 252 Q CB 2.803 31.599 28.738 0.097 0.000 1.472 252 Q HN 0.806 nan 8.270 nan 0.000 0.411 253 K N 0.201 120.637 120.400 0.060 0.000 2.132 253 K HA 0.589 4.909 4.320 -0.000 0.000 0.240 253 K C 0.404 177.038 176.600 0.056 0.000 1.036 253 K CA 0.729 57.039 56.287 0.038 0.000 0.888 253 K CB 0.163 32.688 32.500 0.043 0.000 1.071 253 K HN 0.955 nan 8.250 nan 0.000 0.502 254 G N -0.742 108.094 108.800 0.061 0.000 2.741 254 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.222 254 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.222 254 G C 0.312 175.281 174.900 0.115 0.000 1.364 254 G CA -0.432 44.717 45.100 0.082 0.000 0.866 254 G HN 0.758 nan 8.290 nan 0.000 0.555 255 G N -1.106 107.779 108.800 0.142 0.000 3.690 255 G HA2 0.417 4.377 3.960 -0.000 0.000 0.283 255 G HA3 0.417 4.377 3.960 -0.000 0.000 0.283 255 G C 0.283 175.253 174.900 0.117 0.000 1.057 255 G CA 0.945 46.183 45.100 0.230 0.000 0.821 255 G HN 0.680 nan 8.290 nan 0.000 0.526 256 D N 1.349 121.787 120.400 0.063 0.000 2.845 256 D HA 0.114 4.754 4.640 -0.000 0.000 0.235 256 D C 1.788 178.104 176.300 0.027 0.000 1.158 256 D CA -0.319 53.685 54.000 0.006 0.000 0.990 256 D CB 0.011 40.824 40.800 0.021 0.000 1.094 256 D HN 0.141 nan 8.370 nan 0.000 0.486 257 L N 1.189 122.425 121.223 0.020 0.000 2.051 257 L HA -0.244 4.096 4.340 -0.000 0.000 0.214 257 L C 2.340 179.262 176.870 0.087 0.000 1.076 257 L CA 1.450 56.331 54.840 0.069 0.000 0.758 257 L CB -0.045 42.075 42.059 0.102 0.000 0.890 257 L HN 0.216 nan 8.230 nan 0.000 0.433 258 K N -0.437 119.993 120.400 0.049 0.000 2.063 258 K HA -0.228 4.092 4.320 -0.000 0.000 0.208 258 K C 1.981 178.651 176.600 0.116 0.000 1.048 258 K CA 1.537 57.904 56.287 0.134 0.000 0.928 258 K CB -0.147 32.404 32.500 0.086 0.000 0.713 258 K HN 0.409 nan 8.250 nan 0.000 0.442 259 A N 0.383 123.235 122.820 0.054 0.000 1.902 259 A HA -0.111 4.209 4.320 -0.000 0.000 0.217 259 A C 2.197 179.809 177.584 0.045 0.000 1.181 259 A CA 1.688 53.734 52.037 0.014 0.000 0.623 259 A CB -0.575 18.438 19.000 0.021 0.000 0.818 259 A HN 0.184 nan 8.150 nan 0.000 0.443 260 V N -1.202 118.777 119.914 0.109 0.000 2.626 260 V HA -0.181 3.939 4.120 -0.000 0.000 0.252 260 V C 2.219 178.480 176.094 0.277 0.000 1.067 260 V CA 1.811 64.211 62.300 0.165 0.000 1.081 260 V CB -0.872 31.035 31.823 0.142 0.000 0.686 260 V HN 0.619 nan 8.190 nan 0.000 0.468 261 F N 0.943 120.936 119.950 0.072 0.000 2.187 261 F HA -0.040 4.487 4.527 -0.000 0.000 0.295 261 F C 2.671 178.551 175.800 0.133 0.000 1.091 261 F CA 1.322 59.409 58.000 0.144 0.000 1.308 261 F CB -0.720 38.360 39.000 0.132 0.000 1.030 261 F HN 0.148 nan 8.300 nan 0.000 0.487 262 S N 0.339 115.942 115.700 -0.163 0.000 2.359 262 S HA -0.258 4.212 4.470 -0.000 0.000 0.224 262 S C 2.460 176.941 174.600 -0.198 0.000 1.035 262 S CA 1.636 59.511 58.200 -0.542 0.000 1.018 262 S CB -0.485 62.056 63.200 -1.100 0.000 0.876 262 S HN 0.494 nan 8.310 nan 0.000 0.448 263 R N -0.993 119.476 120.500 -0.050 0.000 2.092 263 R HA -0.057 4.283 4.340 -0.000 0.000 0.231 263 R C 2.219 178.584 176.300 0.107 0.000 1.119 263 R CA 1.544 57.648 56.100 0.006 0.000 0.970 263 R CB -0.520 29.827 30.300 0.078 0.000 0.864 263 R HN 0.580 nan 8.270 nan 0.000 0.440 264 F N 1.011 121.039 119.950 0.130 0.000 2.075 264 F HA -0.114 4.413 4.527 0.000 0.000 0.297 264 F C 2.066 177.951 175.800 0.141 0.000 1.113 264 F CA 1.694 59.834 58.000 0.232 0.000 1.218 264 F CB -0.531 38.649 39.000 0.301 0.000 0.984 264 F HN 0.045 nan 8.300 nan 0.000 0.472 265 A N 0.479 123.286 122.820 -0.023 0.000 2.019 265 A HA -0.143 4.177 4.320 -0.000 0.000 0.219 265 A C 2.400 179.857 177.584 -0.211 0.000 1.164 265 A CA 1.507 53.418 52.037 -0.210 0.000 0.644 265 A CB -0.758 18.107 19.000 -0.225 0.000 0.805 265 A HN 0.493 nan 8.150 nan 0.000 0.449 266 R N -1.076 119.317 120.500 -0.178 0.000 2.055 266 R HA -0.064 4.276 4.340 -0.000 0.000 0.226 266 R C 2.399 178.548 176.300 -0.252 0.000 1.135 266 R CA 1.191 57.180 56.100 -0.186 0.000 0.959 266 R CB -0.538 29.658 30.300 -0.174 0.000 0.854 266 R HN 0.500 nan 8.270 nan 0.000 0.431 267 G N 1.022 109.601 108.800 -0.369 0.000 2.422 267 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.218 267 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.218 267 G C 1.325 176.112 174.900 -0.189 0.000 1.140 267 G CA 0.340 45.111 45.100 -0.548 0.000 0.775 267 G HN 0.254 nan 8.290 nan 0.000 0.545 268 L N 0.375 121.485 121.223 -0.189 0.000 2.017 268 L HA 0.114 4.454 4.340 -0.000 0.000 0.208 268 L C 2.607 179.370 176.870 -0.177 0.000 1.073 268 L CA 1.448 56.153 54.840 -0.226 0.000 0.745 268 L CB -0.459 41.273 42.059 -0.546 0.000 0.894 268 L HN 0.178 nan 8.230 nan 0.000 0.432 269 L N -0.530 120.589 121.223 -0.174 0.000 2.046 269 L HA -0.164 4.176 4.340 -0.000 0.000 0.208 269 L C 2.674 179.478 176.870 -0.111 0.000 1.077 269 L CA 1.107 55.873 54.840 -0.123 0.000 0.747 269 L CB -0.689 41.306 42.059 -0.107 0.000 0.896 269 L HN 0.320 nan 8.230 nan 0.000 0.432 270 E N -0.274 119.849 120.200 -0.128 0.000 2.204 270 E HA -0.165 4.185 4.350 -0.000 0.000 0.195 270 E C 2.202 178.737 176.600 -0.109 0.000 0.990 270 E CA 1.100 57.430 56.400 -0.118 0.000 0.821 270 E CB 0.029 29.642 29.700 -0.146 0.000 0.750 270 E HN 0.337 nan 8.360 nan 0.000 0.477 271 V N 0.658 120.508 119.914 -0.107 0.000 2.500 271 V HA -0.114 4.006 4.120 -0.000 0.000 0.243 271 V C 2.064 178.092 176.094 -0.109 0.000 1.039 271 V CA 1.023 63.253 62.300 -0.116 0.000 1.053 271 V CB -0.278 31.483 31.823 -0.103 0.000 0.695 271 V HN 0.162 nan 8.190 nan 0.000 0.463 272 E N 0.119 120.255 120.200 -0.106 0.000 2.209 272 E HA -0.254 4.096 4.350 -0.000 0.000 0.196 272 E C 2.374 178.934 176.600 -0.067 0.000 0.993 272 E CA 1.135 57.481 56.400 -0.089 0.000 0.819 272 E CB -0.085 29.566 29.700 -0.083 0.000 0.745 272 E HN 0.423 nan 8.360 nan 0.000 0.477 273 R N 0.704 121.162 120.500 -0.070 0.000 2.062 273 R HA -0.056 4.284 4.340 -0.000 0.000 0.226 273 R C 2.328 178.594 176.300 -0.057 0.000 1.125 273 R CA 0.638 56.702 56.100 -0.060 0.000 0.966 273 R CB -0.111 30.152 30.300 -0.062 0.000 0.861 273 R HN 0.132 nan 8.270 nan 0.000 0.433 274 L N 0.540 121.722 121.223 -0.069 0.000 2.083 274 L HA -0.177 4.163 4.340 -0.000 0.000 0.209 274 L C 2.656 179.498 176.870 -0.046 0.000 1.083 274 L CA 0.912 55.713 54.840 -0.065 0.000 0.752 274 L CB -0.266 41.739 42.059 -0.090 0.000 0.899 274 L HN 0.259 nan 8.230 nan 0.000 0.433 275 M N -0.387 119.182 119.600 -0.051 0.000 2.086 275 M HA -0.234 4.246 4.480 -0.000 0.000 0.261 275 M C 2.298 178.614 176.300 0.027 0.000 1.067 275 M CA 1.713 57.006 55.300 -0.012 0.000 1.116 275 M CB -0.888 31.686 32.600 -0.044 0.000 1.348 275 M HN 0.129 nan 8.290 nan 0.000 0.407 276 K N 0.087 120.478 120.400 -0.014 0.000 2.147 276 K HA -0.179 4.141 4.320 -0.000 0.000 0.205 276 K C 1.857 178.427 176.600 -0.050 0.000 1.049 276 K CA 1.181 57.451 56.287 -0.028 0.000 0.936 276 K CB -0.025 32.455 32.500 -0.035 0.000 0.722 276 K HN 0.320 nan 8.250 nan 0.000 0.446 277 E N -0.497 119.679 120.200 -0.041 0.000 2.347 277 E HA -0.138 4.212 4.350 -0.000 0.000 0.196 277 E C 0.794 177.361 176.600 -0.055 0.000 1.008 277 E CA 0.626 56.997 56.400 -0.048 0.000 0.852 277 E CB 0.171 29.846 29.700 -0.041 0.000 0.783 277 E HN 0.368 nan 8.360 nan 0.000 0.505 278 C N -0.506 118.772 119.300 -0.037 0.000 2.791 278 C HA 0.367 4.827 4.460 -0.000 0.000 0.270 278 C C 1.411 176.179 174.990 -0.371 0.000 1.257 278 C CA 0.323 59.320 59.018 -0.036 0.000 1.699 278 C CB -0.284 27.566 27.740 0.183 0.000 1.904 278 C HN 0.646 nan 8.230 nan 0.000 0.603 279 G N 0.460 108.999 108.800 -0.435 0.000 2.154 279 G HA2 -0.133 3.827 3.960 -0.000 0.000 0.186 279 G HA3 -0.133 3.827 3.960 -0.000 0.000 0.186 279 G C -0.454 174.038 174.900 -0.680 0.000 1.000 279 G CA -0.273 44.484 45.100 -0.572 0.000 0.664 279 G HN 0.682 nan 8.290 nan 0.000 0.513 280 H N -0.276 118.768 119.070 -0.044 0.000 2.658 280 H HA 0.625 5.181 4.556 -0.000 0.000 0.337 280 H C 0.701 176.005 175.328 -0.040 0.000 1.009 280 H CA -0.053 55.968 56.048 -0.045 0.000 1.231 280 H CB 1.649 31.374 29.762 -0.062 0.000 1.508 280 H HN 0.443 nan 8.280 nan 0.000 0.517 281 G N 1.896 110.737 108.800 0.068 0.000 2.535 281 G HA2 0.530 4.490 3.960 -0.000 0.000 0.303 281 G HA3 0.530 4.490 3.960 -0.000 0.000 0.303 281 G C -0.681 174.256 174.900 0.061 0.000 1.237 281 G CA -0.861 44.267 45.100 0.046 0.000 0.986 281 G HN 0.470 nan 8.290 nan 0.000 0.494 282 L N 0.125 121.398 121.223 0.085 0.000 2.331 282 L HA 0.427 4.767 4.340 -0.000 0.000 0.275 282 L C 0.470 177.458 176.870 0.197 0.000 1.022 282 L CA -0.753 54.158 54.840 0.117 0.000 0.812 282 L CB 2.109 44.216 42.059 0.081 0.000 1.257 282 L HN 0.458 nan 8.230 nan 0.000 0.435 283 M N 3.318 123.021 119.600 0.171 0.000 2.307 283 M HA 0.112 4.592 4.480 -0.000 0.000 0.346 283 M C -0.999 175.444 176.300 0.239 0.000 1.552 283 M CA 0.467 55.849 55.300 0.137 0.000 1.116 283 M CB -0.201 32.443 32.600 0.074 0.000 1.889 283 M HN 0.570 nan 8.290 nan 0.000 0.460 284 H N 3.339 122.417 119.070 0.013 0.000 2.974 284 H HA 0.478 5.034 4.556 0.000 0.000 0.366 284 H C -1.825 173.412 175.328 -0.151 0.000 1.155 284 H CA -0.812 55.179 56.048 -0.095 0.000 1.186 284 H CB 1.309 30.968 29.762 -0.172 0.000 1.799 284 H HN 0.735 nan 8.280 nan 0.000 0.541 285 N N 2.104 120.309 118.700 -0.826 0.000 2.314 285 N HA 0.140 4.880 4.740 -0.000 0.000 0.304 285 N C 0.187 175.337 175.510 -0.601 0.000 1.073 285 N CA -0.465 52.259 53.050 -0.543 0.000 0.822 285 N CB 1.925 40.169 38.487 -0.405 0.000 1.280 285 N HN 0.797 nan 8.380 nan 0.000 0.489 286 D N 1.086 121.334 120.400 -0.253 0.000 2.178 286 D HA -0.014 4.626 4.640 -0.000 0.000 0.202 286 D C 1.420 177.671 176.300 -0.082 0.000 0.974 286 D CA 1.368 55.297 54.000 -0.119 0.000 0.841 286 D CB 0.396 41.179 40.800 -0.028 0.000 0.953 286 D HN 0.452 nan 8.370 nan 0.000 0.478 287 R N -0.909 119.545 120.500 -0.077 0.000 2.146 287 R HA 0.209 4.549 4.340 -0.000 0.000 0.206 287 R C 1.728 178.028 176.300 0.000 0.000 1.049 287 R CA 0.284 56.400 56.100 0.026 0.000 1.029 287 R CB 0.242 30.588 30.300 0.077 0.000 0.949 287 R HN 0.230 nan 8.270 nan 0.000 0.471 288 L N -0.841 120.260 121.223 -0.203 0.000 2.590 288 L HA 0.305 4.645 4.340 -0.000 0.000 0.227 288 L C 1.179 177.758 176.870 -0.484 0.000 1.099 288 L CA 0.390 54.997 54.840 -0.389 0.000 0.872 288 L CB 0.712 42.476 42.059 -0.492 0.000 1.088 288 L HN 0.425 nan 8.230 nan 0.000 0.479 289 G N -0.406 108.103 108.800 -0.484 0.000 2.596 289 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.258 289 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.258 289 G C -0.601 173.920 174.900 -0.633 0.000 1.207 289 G CA -0.348 44.429 45.100 -0.540 0.000 0.954 289 G HN -0.042 nan 8.290 nan 0.000 0.551 290 Y N 0.516 120.711 120.300 -0.175 0.000 2.352 290 Y HA 0.748 5.298 4.550 0.000 0.000 0.326 290 Y C 0.885 176.696 175.900 -0.149 0.000 1.166 290 Y CA -0.558 57.501 58.100 -0.069 0.000 1.182 290 Y CB 1.290 39.764 38.460 0.023 0.000 1.216 290 Y HN 0.503 nan 8.280 nan 0.000 0.474 291 I N 2.644 123.275 120.570 0.101 0.000 2.418 291 I HA 0.366 4.536 4.170 -0.000 0.000 0.287 291 I C -0.684 175.463 176.117 0.050 0.000 1.008 291 I CA -0.011 61.294 61.300 0.008 0.000 1.104 291 I CB 0.927 38.868 38.000 -0.099 0.000 1.264 291 I HN 0.594 nan 8.210 nan 0.000 0.438 292 C N 2.444 121.779 119.300 0.059 0.000 3.082 292 C HA 0.359 4.819 4.460 -0.000 0.000 0.384 292 C C 2.099 177.118 174.990 0.048 0.000 1.832 292 C CA -0.196 58.833 59.018 0.019 0.000 1.605 292 C CB 1.809 29.531 27.740 -0.030 0.000 2.303 292 C HN 0.834 nan 8.230 nan 0.000 0.473 293 T N -0.308 114.226 114.554 -0.033 0.000 2.708 293 T HA -0.128 4.222 4.350 -0.000 0.000 0.266 293 T C 0.565 175.176 174.700 -0.148 0.000 1.037 293 T CA 1.275 63.345 62.100 -0.050 0.000 1.146 293 T CB -0.105 68.728 68.868 -0.058 0.000 0.865 293 T HN 0.734 nan 8.240 nan 0.000 0.435 294 C N 2.240 121.445 119.300 -0.158 0.000 2.319 294 C HA 0.420 4.880 4.460 -0.000 0.000 0.335 294 C C -1.398 173.427 174.990 -0.276 0.000 1.274 294 C CA -2.190 56.699 59.018 -0.215 0.000 1.806 294 C CB 1.176 28.836 27.740 -0.133 0.000 2.329 294 C HN 0.293 nan 8.230 nan 0.000 0.524 295 P HA -0.113 nan 4.420 nan 0.000 0.221 295 P C 1.505 178.773 177.300 -0.052 0.000 1.145 295 P CA 1.966 64.905 63.100 -0.268 0.000 0.795 295 P CB -0.058 31.513 31.700 -0.214 0.000 0.775 296 T N -5.173 109.295 114.554 -0.143 0.000 3.035 296 T HA -0.018 4.332 4.350 -0.000 0.000 0.268 296 T C 0.928 175.572 174.700 -0.093 0.000 1.109 296 T CA 0.660 62.634 62.100 -0.211 0.000 1.119 296 T CB -0.736 67.891 68.868 -0.401 0.000 0.900 296 T HN -0.068 nan 8.240 nan 0.000 0.503 297 N N 1.493 120.133 118.700 -0.100 0.000 3.105 297 N HA 0.495 5.235 4.740 -0.000 0.000 0.256 297 N C -0.892 174.564 175.510 -0.090 0.000 1.174 297 N CA -0.000 52.993 53.050 -0.095 0.000 1.030 297 N CB 0.594 39.026 38.487 -0.092 0.000 1.305 297 N HN 0.507 nan 8.380 nan 0.000 0.509 298 M N -1.355 118.156 119.600 -0.150 0.000 2.704 298 M HA 0.443 4.923 4.480 -0.000 0.000 0.284 298 M C 0.974 177.043 176.300 -0.386 0.000 1.275 298 M CA -0.551 54.600 55.300 -0.247 0.000 0.811 298 M CB 2.188 34.595 32.600 -0.321 0.000 1.741 298 M HN 0.487 nan 8.290 nan 0.000 0.458 299 G N 0.704 109.208 108.800 -0.493 0.000 2.846 299 G HA2 -0.389 3.571 3.960 -0.000 0.000 0.317 299 G HA3 -0.389 3.571 3.960 -0.000 0.000 0.317 299 G C 0.716 175.409 174.900 -0.344 0.000 1.210 299 G CA 1.502 46.113 45.100 -0.815 0.000 0.972 299 G HN 0.921 nan 8.290 nan 0.000 0.567 300 T N -1.165 113.273 114.554 -0.192 0.000 3.014 300 T HA 0.279 4.629 4.350 -0.000 0.000 0.263 300 T C 1.833 176.584 174.700 0.085 0.000 1.078 300 T CA 2.078 64.247 62.100 0.114 0.000 1.135 300 T CB -0.088 68.886 68.868 0.176 0.000 0.895 300 T HN 2.139 nan 8.240 nan 0.000 0.480 301 V N -0.405 119.494 119.914 -0.025 0.000 2.956 301 V HA -0.185 3.935 4.120 -0.000 0.000 0.165 301 V C 0.698 176.784 176.094 -0.013 0.000 0.450 301 V CA 0.661 62.943 62.300 -0.031 0.000 1.165 301 V CB -2.991 28.823 31.823 -0.015 0.000 1.346 301 V HN 0.552 nan 8.190 nan 0.000 1.106 302 V N 0.927 120.845 119.914 0.006 0.000 2.649 302 V HA 0.529 4.649 4.120 -0.000 0.000 0.292 302 V C 0.605 176.640 176.094 -0.099 0.000 1.055 302 V CA 0.449 62.730 62.300 -0.033 0.000 1.023 302 V CB 1.616 33.436 31.823 -0.005 0.000 0.992 302 V HN 0.683 nan 8.190 nan 0.000 0.480 303 R N 4.144 124.554 120.500 -0.151 0.000 2.539 303 R HA 0.685 5.025 4.340 -0.000 0.000 0.295 303 R C -0.786 175.415 176.300 -0.166 0.000 1.138 303 R CA -0.351 55.669 56.100 -0.134 0.000 0.936 303 R CB 1.191 31.427 30.300 -0.106 0.000 1.182 303 R HN 0.761 nan 8.270 nan 0.000 0.459 304 A N 2.633 125.355 122.820 -0.163 0.000 2.310 304 A HA 0.631 4.951 4.320 -0.000 0.000 0.299 304 A C -0.433 177.112 177.584 -0.066 0.000 1.147 304 A CA -0.242 51.698 52.037 -0.163 0.000 0.818 304 A CB 1.056 19.933 19.000 -0.205 0.000 1.096 304 A HN 0.878 nan 8.150 nan 0.000 0.495 305 S N 0.675 116.355 115.700 -0.034 0.000 2.541 305 S HA 0.725 5.195 4.470 -0.000 0.000 0.271 305 S C -0.631 174.002 174.600 0.057 0.000 1.133 305 S CA -0.068 58.146 58.200 0.024 0.000 0.876 305 S CB 1.110 64.338 63.200 0.046 0.000 1.105 305 S HN 1.950 nan 8.310 nan 0.000 0.470 306 V N -0.215 119.745 119.914 0.076 0.000 2.919 306 V HA 0.628 4.748 4.120 -0.000 0.000 0.316 306 V C -0.562 175.644 176.094 0.187 0.000 1.077 306 V CA -0.822 61.536 62.300 0.097 0.000 0.977 306 V CB 1.421 33.248 31.823 0.006 0.000 1.039 306 V HN 1.059 nan 8.190 nan 0.000 0.441 307 H N 2.909 121.974 119.070 -0.008 0.000 2.690 307 H HA 0.469 5.025 4.556 0.000 0.000 0.289 307 H C -0.892 174.452 175.328 0.026 0.000 1.089 307 H CA -0.346 55.701 56.048 -0.003 0.000 1.299 307 H CB 1.536 31.263 29.762 -0.059 0.000 1.405 307 H HN 0.540 nan 8.280 nan 0.000 0.463 308 L N 4.888 126.175 121.223 0.106 0.000 2.280 308 L HA 0.304 4.644 4.340 -0.000 0.000 0.287 308 L C 0.092 177.035 176.870 0.123 0.000 1.023 308 L CA -0.814 54.086 54.840 0.099 0.000 0.819 308 L CB 0.858 42.959 42.059 0.069 0.000 1.212 308 L HN 0.476 nan 8.230 nan 0.000 0.420 309 R N 5.353 125.907 120.500 0.089 0.000 2.220 309 R HA 0.333 4.673 4.340 -0.000 0.000 0.340 309 R C -0.986 175.351 176.300 0.062 0.000 1.076 309 R CA -0.189 55.944 56.100 0.054 0.000 0.920 309 R CB 0.357 30.649 30.300 -0.013 0.000 1.062 309 R HN 0.694 nan 8.270 nan 0.000 0.469 310 L N 5.285 126.562 121.223 0.091 0.000 2.843 310 L HA 0.315 4.655 4.340 -0.000 0.000 0.234 310 L C 1.203 178.089 176.870 0.028 0.000 1.264 310 L CA -0.323 54.544 54.840 0.046 0.000 1.052 310 L CB 1.044 43.038 42.059 -0.108 0.000 1.372 310 L HN 0.897 nan 8.230 nan 0.000 0.466 311 A N 0.440 123.290 122.820 0.050 0.000 2.042 311 A HA -0.199 4.121 4.320 -0.000 0.000 0.222 311 A C 1.576 178.986 177.584 -0.289 0.000 1.167 311 A CA 2.004 53.971 52.037 -0.116 0.000 0.649 311 A CB -0.268 18.631 19.000 -0.168 0.000 0.809 311 A HN 0.542 nan 8.150 nan 0.000 0.457 312 F N -2.442 117.466 119.950 -0.070 0.000 2.536 312 F HA 0.253 4.780 4.527 -0.000 0.000 0.278 312 F C 1.771 177.504 175.800 -0.112 0.000 0.945 312 F CA 0.319 58.282 58.000 -0.062 0.000 1.244 312 F CB -0.621 38.358 39.000 -0.035 0.000 1.118 312 F HN 0.096 nan 8.300 nan 0.000 0.725 313 L N 1.122 122.355 121.223 0.017 0.000 2.187 313 L HA -0.210 4.130 4.340 -0.000 0.000 0.213 313 L C 2.370 178.942 176.870 -0.496 0.000 1.100 313 L CA 1.600 56.315 54.840 -0.209 0.000 0.765 313 L CB -0.527 41.349 42.059 -0.305 0.000 0.904 313 L HN 0.318 nan 8.230 nan 0.000 0.437 314 E N -1.068 118.799 120.200 -0.555 0.000 2.204 314 E HA -0.264 4.087 4.350 -0.000 0.000 0.194 314 E C 1.693 178.240 176.600 -0.087 0.000 0.989 314 E CA 0.983 57.073 56.400 -0.516 0.000 0.824 314 E CB -0.167 29.423 29.700 -0.184 0.000 0.756 314 E HN 0.291 nan 8.360 nan 0.000 0.477 315 K N 0.433 120.805 120.400 -0.046 0.000 2.486 315 K HA 0.025 4.345 4.320 -0.000 0.000 0.194 315 K C 0.319 176.958 176.600 0.066 0.000 1.033 315 K CA 0.348 56.645 56.287 0.017 0.000 1.004 315 K CB -0.005 32.493 32.500 -0.002 0.000 0.798 315 K HN 0.250 nan 8.250 nan 0.000 0.495 316 H N 1.196 120.265 119.070 -0.001 0.000 2.594 316 H HA 0.101 4.657 4.556 -0.000 0.000 0.304 316 H C -1.878 173.497 175.328 0.078 0.000 1.068 316 H CA -2.218 53.851 56.048 0.035 0.000 1.308 316 H CB 1.420 31.197 29.762 0.024 0.000 1.409 316 H HN -0.092 nan 8.280 nan 0.000 0.460 317 P HA -0.156 nan 4.420 nan 0.000 0.221 317 P C 0.604 177.917 177.300 0.021 0.000 1.141 317 P CA 1.156 64.189 63.100 -0.113 0.000 0.794 317 P CB 0.201 31.777 31.700 -0.208 0.000 0.764 318 R N -2.479 118.149 120.500 0.212 0.000 2.432 318 R HA 0.139 4.479 4.340 -0.000 0.000 0.260 318 R C 1.773 178.224 176.300 0.251 0.000 0.935 318 R CA -0.397 55.849 56.100 0.243 0.000 1.080 318 R CB -0.513 29.965 30.300 0.297 0.000 1.155 318 R HN 0.055 nan 8.270 nan 0.000 0.531 319 F N 2.566 122.590 119.950 0.125 0.000 2.120 319 F HA -0.251 4.276 4.527 -0.000 0.000 0.300 319 F C 1.207 176.958 175.800 -0.082 0.000 1.095 319 F CA 1.726 59.721 58.000 -0.009 0.000 1.249 319 F CB -0.040 38.935 39.000 -0.041 0.000 0.995 319 F HN -0.058 nan 8.300 nan 0.000 0.480 320 D N -0.230 119.999 120.400 -0.285 0.000 2.234 320 D HA -0.128 4.512 4.640 -0.000 0.000 0.205 320 D C 2.232 178.375 176.300 -0.262 0.000 0.962 320 D CA 1.136 54.877 54.000 -0.432 0.000 0.855 320 D CB -0.375 40.246 40.800 -0.297 0.000 0.951 320 D HN 0.565 nan 8.370 nan 0.000 0.500 321 E N -0.097 120.023 120.200 -0.133 0.000 2.216 321 E HA -0.095 4.255 4.350 -0.000 0.000 0.192 321 E C 1.903 178.455 176.600 -0.081 0.000 0.988 321 E CA 0.233 56.579 56.400 -0.090 0.000 0.834 321 E CB 0.057 29.736 29.700 -0.035 0.000 0.772 321 E HN 0.196 nan 8.360 nan 0.000 0.479 322 M N 0.402 119.963 119.600 -0.066 0.000 2.098 322 M HA -0.111 4.369 4.480 -0.000 0.000 0.262 322 M C 2.203 178.448 176.300 -0.092 0.000 1.072 322 M CA 1.116 56.388 55.300 -0.046 0.000 1.133 322 M CB 0.007 32.613 32.600 0.010 0.000 1.344 322 M HN 0.164 nan 8.290 nan 0.000 0.414 323 L N -0.387 120.732 121.223 -0.173 0.000 2.021 323 L HA -0.215 4.125 4.340 -0.000 0.000 0.215 323 L C 2.522 179.282 176.870 -0.183 0.000 1.074 323 L CA 1.648 56.362 54.840 -0.210 0.000 0.760 323 L CB -1.421 40.401 42.059 -0.395 0.000 0.889 323 L HN 0.510 nan 8.230 nan 0.000 0.433 324 G N -0.688 107.985 108.800 -0.211 0.000 2.422 324 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.218 324 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.218 324 G C 1.683 176.499 174.900 -0.140 0.000 1.140 324 G CA 0.322 45.290 45.100 -0.220 0.000 0.775 324 G HN 0.302 nan 8.290 nan 0.000 0.545 325 K N -0.311 120.034 120.400 -0.092 0.000 2.296 325 K HA 0.205 4.525 4.320 -0.000 0.000 0.200 325 K C 1.797 178.383 176.600 -0.024 0.000 1.048 325 K CA 0.196 56.456 56.287 -0.044 0.000 0.966 325 K CB -0.050 32.431 32.500 -0.032 0.000 0.754 325 K HN 0.281 nan 8.250 nan 0.000 0.466 326 L N 0.956 122.157 121.223 -0.037 0.000 2.627 326 L HA 0.119 4.459 4.340 -0.000 0.000 0.232 326 L C -0.184 176.688 176.870 0.003 0.000 1.150 326 L CA -0.182 54.651 54.840 -0.013 0.000 0.917 326 L CB -0.028 42.019 42.059 -0.019 0.000 1.104 326 L HN 0.103 nan 8.230 nan 0.000 0.445 327 R N 0.226 120.720 120.500 -0.011 0.000 3.516 327 R HA -0.162 4.178 4.340 -0.000 0.000 0.271 327 R C -0.593 175.753 176.300 0.077 0.000 1.098 327 R CA 0.756 56.871 56.100 0.025 0.000 0.732 327 R CB -2.708 27.644 30.300 0.087 0.000 1.152 327 R HN 0.367 nan 8.270 nan 0.000 0.455 328 L N -0.521 120.710 121.223 0.013 0.000 2.317 328 L HA 0.624 4.964 4.340 -0.000 0.000 0.281 328 L C 1.249 178.150 176.870 0.052 0.000 1.024 328 L CA -0.663 54.208 54.840 0.050 0.000 0.810 328 L CB 1.968 44.025 42.059 -0.002 0.000 1.240 328 L HN 0.123 nan 8.230 nan 0.000 0.427 329 G N 1.428 110.345 108.800 0.196 0.000 2.356 329 G HA2 0.339 4.299 3.960 -0.000 0.000 0.298 329 G HA3 0.339 4.299 3.960 -0.000 0.000 0.298 329 G C -0.844 174.126 174.900 0.117 0.000 1.145 329 G CA -0.428 44.830 45.100 0.264 0.000 0.850 329 G HN 0.573 nan 8.290 nan 0.000 0.487 330 K N 2.054 122.484 120.400 0.050 0.000 2.183 330 K HA 0.520 4.840 4.320 -0.000 0.000 0.274 330 K C 0.105 176.836 176.600 0.219 0.000 1.009 330 K CA -0.475 55.828 56.287 0.027 0.000 0.888 330 K CB 0.737 33.105 32.500 -0.220 0.000 1.078 330 K HN 0.577 nan 8.250 nan 0.000 0.459 331 R N 1.445 122.120 120.500 0.292 0.000 2.885 331 R HA 0.427 4.767 4.340 -0.000 0.000 0.260 331 R C -0.149 176.404 176.300 0.422 0.000 1.107 331 R CA -1.093 55.231 56.100 0.373 0.000 0.978 331 R CB 1.513 31.927 30.300 0.190 0.000 1.227 331 R HN 0.758 nan 8.270 nan 0.000 0.473 332 G N -0.735 108.205 108.800 0.235 0.000 2.532 332 G HA2 0.183 4.143 3.960 -0.000 0.000 0.291 332 G HA3 0.183 4.143 3.960 -0.000 0.000 0.291 332 G C 0.298 175.166 174.900 -0.052 0.000 1.349 332 G CA -0.293 44.865 45.100 0.097 0.000 1.038 332 G HN 0.425 nan 8.290 nan 0.000 0.518 333 T N -0.389 114.088 114.554 -0.129 0.000 3.067 333 T HA 0.091 4.441 4.350 -0.000 0.000 0.261 333 T C 1.917 176.704 174.700 0.145 0.000 1.110 333 T CA 1.208 63.200 62.100 -0.180 0.000 1.113 333 T CB 0.050 68.830 68.868 -0.146 0.000 0.917 333 T HN 0.564 nan 8.240 nan 0.000 0.499 334 G N 0.021 108.878 108.800 0.095 0.000 3.393 334 G HA2 0.543 4.503 3.960 -0.000 0.000 0.255 334 G HA3 0.543 4.503 3.960 -0.000 0.000 0.255 334 G C 0.577 175.537 174.900 0.101 0.000 1.097 334 G CA 0.116 45.303 45.100 0.146 0.000 0.780 334 G HN 0.740 nan 8.290 nan 0.000 0.540 335 G N 0.366 109.218 108.800 0.085 0.000 2.422 335 G HA2 -0.132 3.828 3.960 -0.000 0.000 0.607 335 G HA3 -0.132 3.828 3.960 -0.000 0.000 0.607 335 G C 0.618 175.498 174.900 -0.033 0.000 1.270 335 G CA 0.323 45.464 45.100 0.067 0.000 0.992 335 G HN 0.364 nan 8.290 nan 0.000 0.499 336 E N -0.511 119.676 120.200 -0.022 0.000 2.118 336 E HA -0.081 4.269 4.350 -0.000 0.000 0.195 336 E C 1.574 178.016 176.600 -0.264 0.000 0.992 336 E CA 1.937 58.304 56.400 -0.055 0.000 0.804 336 E CB -0.252 29.453 29.700 0.009 0.000 0.741 336 E HN 1.124 nan 8.360 nan 0.000 0.458 337 S N 0.775 116.218 115.700 -0.428 0.000 3.334 337 S HA 0.387 4.857 4.470 -0.000 0.000 0.188 337 S C -0.482 173.252 174.600 -1.444 0.000 1.404 337 S CA -0.245 57.313 58.200 -1.069 0.000 1.040 337 S CB 0.292 63.203 63.200 -0.481 0.000 1.352 337 S HN 0.355 nan 8.310 nan 0.000 0.501 338 S N 1.131 116.034 115.700 -1.329 0.000 2.615 338 S HA 0.670 5.140 4.470 -0.000 0.000 0.268 338 S C -0.953 173.391 174.600 -0.427 0.000 1.146 338 S CA -1.145 56.647 58.200 -0.681 0.000 0.818 338 S CB 0.512 63.524 63.200 -0.314 0.000 1.111 338 S HN 0.398 nan 8.310 nan 0.000 0.465 339 L N 0.618 121.727 121.223 -0.189 0.000 2.421 339 L HA 0.863 5.203 4.340 -0.000 0.000 0.267 339 L C 0.632 177.469 176.870 -0.055 0.000 1.036 339 L CA -1.230 53.515 54.840 -0.158 0.000 0.829 339 L CB 1.046 43.082 42.059 -0.039 0.000 1.437 339 L HN 1.003 nan 8.230 nan 0.000 0.488 340 A N 0.382 123.201 122.820 -0.000 0.000 2.366 340 A HA 0.508 4.828 4.320 -0.000 0.000 0.272 340 A C -0.055 177.408 177.584 -0.201 0.000 1.135 340 A CA -0.169 51.681 52.037 -0.312 0.000 0.804 340 A CB 0.012 18.459 19.000 -0.921 0.000 1.064 340 A HN 0.642 nan 8.150 nan 0.000 0.499 341 T N 0.020 114.457 114.554 -0.195 0.000 2.792 341 T HA 0.491 4.841 4.350 -0.000 0.000 0.280 341 T C -0.310 174.324 174.700 -0.111 0.000 0.990 341 T CA -0.159 61.875 62.100 -0.111 0.000 0.960 341 T CB 1.164 69.996 68.868 -0.061 0.000 0.939 341 T HN 0.811 nan 8.240 nan 0.000 0.439 342 D N 2.513 122.864 120.400 -0.082 0.000 2.737 342 D HA -0.217 4.423 4.640 -0.000 0.000 0.238 342 D C 0.471 176.721 176.300 -0.083 0.000 1.157 342 D CA 1.332 55.291 54.000 -0.069 0.000 0.694 342 D CB -1.656 39.116 40.800 -0.047 0.000 1.021 342 D HN 0.947 nan 8.370 nan 0.000 0.420 343 S N -0.878 114.764 115.700 -0.097 0.000 3.473 343 S HA -0.228 4.242 4.470 -0.000 0.000 0.339 343 S C 0.295 174.878 174.600 -0.027 0.000 1.148 343 S CA 1.368 59.547 58.200 -0.036 0.000 0.969 343 S CB -1.091 62.099 63.200 -0.016 0.000 0.936 343 S HN 0.620 nan 8.310 nan 0.000 0.530 344 T N 1.247 115.673 114.554 -0.215 0.000 2.792 344 T HA 0.646 4.996 4.350 -0.000 0.000 0.280 344 T C -0.640 173.835 174.700 -0.376 0.000 0.990 344 T CA -0.328 61.680 62.100 -0.153 0.000 0.960 344 T CB 0.879 69.683 68.868 -0.108 0.000 0.939 344 T HN 0.189 nan 8.240 nan 0.000 0.439 345 Y N 0.841 121.077 120.300 -0.106 0.000 2.524 345 Y HA 0.456 5.006 4.550 0.000 0.000 0.344 345 Y C 0.186 175.965 175.900 -0.202 0.000 1.012 345 Y CA -1.465 56.576 58.100 -0.098 0.000 1.068 345 Y CB 1.198 39.673 38.460 0.026 0.000 1.249 345 Y HN 0.498 nan 8.280 nan 0.000 0.468 346 D N 2.604 122.996 120.400 -0.013 0.000 2.380 346 D HA 0.217 4.857 4.640 -0.000 0.000 0.230 346 D C -1.007 175.365 176.300 0.119 0.000 1.154 346 D CA 0.033 54.056 54.000 0.038 0.000 0.859 346 D CB 0.209 41.046 40.800 0.063 0.000 1.045 346 D HN 0.281 nan 8.370 nan 0.000 0.495 347 I N 2.999 123.629 120.570 0.101 0.000 2.404 347 I HA 0.368 4.538 4.170 -0.000 0.000 0.293 347 I C 0.309 176.458 176.117 0.053 0.000 0.992 347 I CA -0.580 60.763 61.300 0.070 0.000 1.149 347 I CB 0.970 38.995 38.000 0.043 0.000 1.315 347 I HN 0.485 nan 8.210 nan 0.000 0.446 348 S N 5.022 120.755 115.700 0.056 0.000 2.588 348 S HA 0.431 4.901 4.470 -0.000 0.000 0.269 348 S C -0.876 173.763 174.600 0.064 0.000 1.157 348 S CA -1.131 57.096 58.200 0.045 0.000 0.824 348 S CB 1.934 65.159 63.200 0.041 0.000 1.126 348 S HN 0.648 nan 8.310 nan 0.000 0.464 349 N N 1.403 120.126 118.700 0.038 0.000 2.458 349 N HA -0.081 4.659 4.740 -0.000 0.000 0.258 349 N C 0.465 176.043 175.510 0.113 0.000 1.219 349 N CA -0.444 52.647 53.050 0.068 0.000 0.902 349 N CB 0.617 39.120 38.487 0.026 0.000 1.076 349 N HN 0.940 nan 8.380 nan 0.000 0.455 350 W N 2.339 123.623 121.300 -0.027 0.000 2.526 350 W HA 0.179 4.839 4.660 0.000 0.000 0.294 350 W C -0.045 176.463 176.519 -0.018 0.000 1.181 350 W CA 0.745 58.067 57.345 -0.038 0.000 1.373 350 W CB 0.087 29.508 29.460 -0.066 0.000 1.112 350 W HN 0.611 nan 8.180 nan 0.000 0.545 351 A N 1.363 124.232 122.820 0.082 0.000 2.264 351 A HA 0.503 4.823 4.320 -0.000 0.000 0.304 351 A C 0.702 178.319 177.584 0.056 0.000 1.100 351 A CA -0.319 51.773 52.037 0.091 0.000 0.839 351 A CB 0.808 19.943 19.000 0.226 0.000 1.121 351 A HN 0.373 nan 8.150 nan 0.000 0.496 352 R N 0.061 120.598 120.500 0.061 0.000 2.636 352 R HA 0.256 4.596 4.340 -0.000 0.000 0.259 352 R C -0.687 175.422 176.300 -0.318 0.000 0.970 352 R CA -0.263 55.773 56.100 -0.106 0.000 1.107 352 R CB 0.319 30.547 30.300 -0.119 0.000 1.687 352 R HN 0.525 nan 8.270 nan 0.000 0.527 353 L N 1.257 122.108 121.223 -0.620 0.000 2.287 353 L HA 0.471 4.811 4.340 -0.000 0.000 0.287 353 L C 0.296 176.982 176.870 -0.306 0.000 1.022 353 L CA 0.278 54.618 54.840 -0.833 0.000 0.814 353 L CB 1.560 42.735 42.059 -1.473 0.000 1.217 353 L HN 0.532 nan 8.230 nan 0.000 0.420 354 G N 3.701 112.593 108.800 0.153 0.000 2.336 354 G HA2 -0.158 3.802 3.960 -0.000 0.000 0.194 354 G HA3 -0.158 3.802 3.960 -0.000 0.000 0.194 354 G C -0.047 175.031 174.900 0.295 0.000 0.999 354 G CA -0.462 44.899 45.100 0.434 0.000 0.669 354 G HN 0.506 nan 8.290 nan 0.000 0.482 355 K N 0.519 121.071 120.400 0.254 0.000 2.482 355 K HA 0.660 4.980 4.320 -0.000 0.000 0.257 355 K C 0.046 176.733 176.600 0.146 0.000 0.969 355 K CA -0.192 56.176 56.287 0.135 0.000 0.842 355 K CB 2.101 34.677 32.500 0.125 0.000 1.359 355 K HN 0.371 nan 8.250 nan 0.000 0.441 356 S N 0.110 115.846 115.700 0.061 0.000 2.669 356 S HA 0.125 4.595 4.470 -0.000 0.000 0.270 356 S C 0.822 175.507 174.600 0.142 0.000 1.225 356 S CA -0.386 57.866 58.200 0.087 0.000 0.991 356 S CB 1.052 64.283 63.200 0.052 0.000 0.987 356 S HN 0.596 nan 8.310 nan 0.000 0.552 357 E N 0.795 121.114 120.200 0.199 0.000 2.086 357 E HA -0.184 4.166 4.350 -0.000 0.000 0.200 357 E C 2.088 178.773 176.600 0.141 0.000 1.012 357 E CA 1.548 58.077 56.400 0.216 0.000 0.812 357 E CB -0.220 29.734 29.700 0.424 0.000 0.743 357 E HN 0.637 nan 8.360 nan 0.000 0.453 358 R N 0.677 121.327 120.500 0.250 0.000 2.092 358 R HA -0.130 4.210 4.340 -0.000 0.000 0.231 358 R C 1.953 178.312 176.300 0.098 0.000 1.119 358 R CA 1.392 57.633 56.100 0.235 0.000 0.970 358 R CB -0.030 30.436 30.300 0.276 0.000 0.864 358 R HN 0.255 nan 8.270 nan 0.000 0.440 359 E N 0.322 120.575 120.200 0.088 0.000 2.077 359 E HA -0.171 4.179 4.350 -0.000 0.000 0.193 359 E C 2.105 178.731 176.600 0.042 0.000 0.989 359 E CA 1.261 57.699 56.400 0.064 0.000 0.800 359 E CB -0.010 29.732 29.700 0.070 0.000 0.746 359 E HN 0.316 nan 8.360 nan 0.000 0.452 360 L N 0.277 121.519 121.223 0.030 0.000 1.994 360 L HA -0.183 4.157 4.340 -0.000 0.000 0.208 360 L C 2.505 179.341 176.870 -0.057 0.000 1.071 360 L CA 0.858 55.698 54.840 0.000 0.000 0.745 360 L CB -0.607 41.450 42.059 -0.003 0.000 0.892 360 L HN 0.079 nan 8.230 nan 0.000 0.431 361 V N -0.203 119.618 119.914 -0.154 0.000 2.392 361 V HA -0.326 3.794 4.120 -0.000 0.000 0.249 361 V C 2.479 178.523 176.094 -0.083 0.000 1.059 361 V CA 1.973 64.134 62.300 -0.233 0.000 1.051 361 V CB -0.563 30.892 31.823 -0.614 0.000 0.658 361 V HN 0.462 nan 8.190 nan 0.000 0.455 362 Q N 0.313 120.097 119.800 -0.027 0.000 1.993 362 Q HA -0.176 4.164 4.340 -0.000 0.000 0.202 362 Q C 2.139 178.164 176.000 0.041 0.000 0.984 362 Q CA 2.490 58.310 55.803 0.029 0.000 0.837 362 Q CB -0.723 28.042 28.738 0.045 0.000 0.902 362 Q HN 0.408 nan 8.270 nan 0.000 0.423 363 V N 0.982 120.917 119.914 0.035 0.000 2.277 363 V HA -0.361 3.759 4.120 -0.000 0.000 0.255 363 V C 2.357 178.476 176.094 0.042 0.000 1.074 363 V CA 2.264 64.589 62.300 0.042 0.000 1.058 363 V CB -0.865 30.987 31.823 0.047 0.000 0.656 363 V HN 0.502 nan 8.190 nan 0.000 0.449 364 L N -0.465 120.779 121.223 0.034 0.000 1.994 364 L HA -0.168 4.172 4.340 -0.000 0.000 0.208 364 L C 2.501 179.417 176.870 0.076 0.000 1.071 364 L CA 1.923 56.786 54.840 0.038 0.000 0.745 364 L CB -0.278 41.796 42.059 0.025 0.000 0.892 364 L HN 0.240 nan 8.230 nan 0.000 0.431 365 V N 0.290 120.295 119.914 0.151 0.000 2.282 365 V HA -0.360 3.760 4.120 -0.000 0.000 0.249 365 V C 2.130 178.323 176.094 0.164 0.000 1.057 365 V CA 2.281 64.745 62.300 0.273 0.000 1.032 365 V CB -0.695 31.256 31.823 0.214 0.000 0.645 365 V HN 0.490 nan 8.190 nan 0.000 0.447 366 D N 0.291 120.748 120.400 0.095 0.000 2.178 366 D HA -0.079 4.561 4.640 -0.000 0.000 0.201 366 D C 2.142 178.464 176.300 0.036 0.000 0.980 366 D CA 1.475 55.512 54.000 0.062 0.000 0.842 366 D CB -0.520 40.309 40.800 0.048 0.000 0.948 366 D HN 0.478 nan 8.370 nan 0.000 0.472 367 G N 0.104 108.919 108.800 0.025 0.000 2.395 367 G HA2 -0.146 3.814 3.960 -0.000 0.000 0.214 367 G HA3 -0.146 3.814 3.960 -0.000 0.000 0.214 367 G C 1.786 176.668 174.900 -0.030 0.000 1.177 367 G CA 0.316 45.416 45.100 -0.000 0.000 0.794 367 G HN 0.217 nan 8.290 nan 0.000 0.532 368 V N 1.430 121.305 119.914 -0.064 0.000 2.515 368 V HA -0.163 3.957 4.120 -0.000 0.000 0.250 368 V C 2.682 178.682 176.094 -0.156 0.000 1.058 368 V CA 1.698 63.891 62.300 -0.178 0.000 1.064 368 V CB -0.440 31.126 31.823 -0.428 0.000 0.675 368 V HN 0.271 nan 8.190 nan 0.000 0.461 369 N N 0.094 118.772 118.700 -0.037 0.000 2.043 369 N HA -0.167 4.573 4.740 -0.000 0.000 0.193 369 N C 1.635 177.116 175.510 -0.047 0.000 1.037 369 N CA 1.477 54.530 53.050 0.004 0.000 0.851 369 N CB -0.608 37.919 38.487 0.068 0.000 1.027 369 N HN 0.345 nan 8.380 nan 0.000 0.422 370 L N 1.312 122.513 121.223 -0.035 0.000 1.970 370 L HA -0.079 4.261 4.340 -0.000 0.000 0.212 370 L C 2.090 178.922 176.870 -0.064 0.000 1.071 370 L CA 1.430 56.244 54.840 -0.043 0.000 0.751 370 L CB -1.012 41.031 42.059 -0.026 0.000 0.889 370 L HN 0.170 nan 8.230 nan 0.000 0.432 371 L N -0.910 120.278 121.223 -0.058 0.000 2.051 371 L HA -0.311 4.029 4.340 -0.000 0.000 0.214 371 L C 2.546 179.368 176.870 -0.080 0.000 1.076 371 L CA 1.804 56.612 54.840 -0.053 0.000 0.758 371 L CB -0.609 41.433 42.059 -0.027 0.000 0.890 371 L HN 0.333 nan 8.230 nan 0.000 0.433 372 I N -0.417 120.075 120.570 -0.130 0.000 2.286 372 I HA -0.271 3.899 4.170 -0.000 0.000 0.248 372 I C 2.748 178.721 176.117 -0.241 0.000 1.115 372 I CA 1.096 62.254 61.300 -0.236 0.000 1.392 372 I CB -0.459 37.288 38.000 -0.422 0.000 1.065 372 I HN 0.228 nan 8.210 nan 0.000 0.418 373 A N -0.057 122.661 122.820 -0.171 0.000 1.929 373 A HA -0.185 4.135 4.320 -0.000 0.000 0.216 373 A C 2.420 179.939 177.584 -0.108 0.000 1.176 373 A CA 1.491 53.447 52.037 -0.135 0.000 0.628 373 A CB -1.026 17.915 19.000 -0.097 0.000 0.816 373 A HN 0.529 nan 8.150 nan 0.000 0.444 374 C N -0.852 118.388 119.300 -0.099 0.000 2.440 374 C HA -0.064 4.396 4.460 -0.000 0.000 0.278 374 C C 2.361 177.291 174.990 -0.100 0.000 1.295 374 C CA 1.139 60.095 59.018 -0.104 0.000 1.738 374 C CB -1.299 26.368 27.740 -0.120 0.000 1.987 374 C HN 0.760 nan 8.230 nan 0.000 0.492 375 D N 0.323 120.679 120.400 -0.073 0.000 2.219 375 D HA -0.106 4.534 4.640 -0.000 0.000 0.205 375 D C 2.223 178.464 176.300 -0.099 0.000 0.970 375 D CA 1.006 54.989 54.000 -0.029 0.000 0.851 375 D CB -0.003 40.858 40.800 0.101 0.000 0.943 375 D HN 0.424 nan 8.370 nan 0.000 0.488 376 K N 0.003 120.352 120.400 -0.085 0.000 2.057 376 K HA -0.089 4.231 4.320 -0.000 0.000 0.206 376 K C 2.080 178.592 176.600 -0.147 0.000 1.050 376 K CA 0.757 56.981 56.287 -0.106 0.000 0.935 376 K CB 0.126 32.569 32.500 -0.095 0.000 0.715 376 K HN 0.039 nan 8.250 nan 0.000 0.439 377 K N 1.078 121.407 120.400 -0.119 0.000 2.002 377 K HA -0.109 4.211 4.320 -0.000 0.000 0.209 377 K C 2.212 178.744 176.600 -0.114 0.000 1.048 377 K CA 1.137 57.365 56.287 -0.099 0.000 0.930 377 K CB -0.451 32.003 32.500 -0.077 0.000 0.714 377 K HN 0.164 nan 8.250 nan 0.000 0.438 378 L N 1.028 122.178 121.223 -0.122 0.000 2.012 378 L HA -0.215 4.125 4.340 -0.000 0.000 0.210 378 L C 2.569 179.305 176.870 -0.222 0.000 1.073 378 L CA 1.404 56.194 54.840 -0.084 0.000 0.748 378 L CB -0.517 41.551 42.059 0.014 0.000 0.891 378 L HN 0.329 nan 8.230 nan 0.000 0.431 379 E N 0.068 119.919 120.200 -0.582 0.000 2.130 379 E HA -0.237 4.113 4.350 -0.000 0.000 0.196 379 E C 1.513 177.929 176.600 -0.306 0.000 0.998 379 E CA 1.246 57.132 56.400 -0.858 0.000 0.806 379 E CB -0.020 29.171 29.700 -0.849 0.000 0.738 379 E HN 0.481 nan 8.360 nan 0.000 0.459 380 A N 0.219 122.925 122.820 -0.190 0.000 2.579 380 A HA 0.350 4.670 4.320 -0.000 0.000 0.273 380 A C 0.850 178.406 177.584 -0.047 0.000 1.363 380 A CA 0.441 52.423 52.037 -0.091 0.000 0.953 380 A CB -0.526 18.429 19.000 -0.075 0.000 1.034 380 A HN 0.267 nan 8.150 nan 0.000 0.536 381 G N -0.251 108.530 108.800 -0.030 0.000 2.334 381 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.279 381 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.279 381 G C -0.124 174.777 174.900 0.002 0.000 0.918 381 G CA 1.023 46.127 45.100 0.008 0.000 1.314 381 G HN 0.826 nan 8.290 nan 0.000 0.463 382 Q N -0.853 118.945 119.800 -0.004 0.000 2.544 382 Q HA 0.700 5.040 4.340 -0.000 0.000 0.291 382 Q C 0.007 176.010 176.000 0.006 0.000 1.068 382 Q CA -0.348 55.452 55.803 -0.005 0.000 0.785 382 Q CB 1.682 30.406 28.738 -0.025 0.000 1.481 382 Q HN 0.730 nan 8.270 nan 0.000 0.430 383 S N 0.945 116.649 115.700 0.007 0.000 2.442 383 S HA 0.416 4.886 4.470 -0.000 0.000 0.297 383 S C 0.523 175.118 174.600 -0.007 0.000 1.131 383 S CA -0.697 57.515 58.200 0.019 0.000 1.092 383 S CB 0.425 63.642 63.200 0.027 0.000 0.998 383 S HN 0.695 nan 8.310 nan 0.000 0.478 384 I N -0.795 119.760 120.570 -0.026 0.000 3.976 384 I HA 0.275 4.445 4.170 -0.000 0.000 0.337 384 I C 1.247 177.336 176.117 -0.046 0.000 1.359 384 I CA -0.129 61.128 61.300 -0.072 0.000 1.098 384 I CB 0.015 37.914 38.000 -0.169 0.000 1.027 384 I HN 0.645 nan 8.210 nan 0.000 0.394 385 D N 3.176 123.582 120.400 0.009 0.000 2.228 385 D HA -0.267 4.373 4.640 -0.000 0.000 0.203 385 D C 1.386 177.692 176.300 0.010 0.000 0.988 385 D CA 1.951 55.971 54.000 0.033 0.000 0.864 385 D CB 0.040 40.871 40.800 0.051 0.000 0.928 385 D HN 0.709 nan 8.370 nan 0.000 0.469 386 D N -0.820 119.579 120.400 -0.003 0.000 2.346 386 D HA -0.083 4.557 4.640 -0.000 0.000 0.206 386 D C 2.006 178.297 176.300 -0.014 0.000 1.001 386 D CA 0.049 54.046 54.000 -0.005 0.000 0.871 386 D CB -0.161 40.636 40.800 -0.005 0.000 0.943 386 D HN 0.309 nan 8.370 nan 0.000 0.518 387 M N 0.726 120.311 119.600 -0.026 0.000 2.349 387 M HA 0.151 4.631 4.480 -0.000 0.000 0.266 387 M C 1.253 177.536 176.300 -0.028 0.000 1.076 387 M CA 0.334 55.615 55.300 -0.032 0.000 1.126 387 M CB -0.079 32.490 32.600 -0.052 0.000 1.392 387 M HN -0.108 nan 8.290 nan 0.000 0.440 388 I N 2.887 123.441 120.570 -0.026 0.000 2.598 388 I HA 0.039 4.209 4.170 -0.000 0.000 0.284 388 I C -1.857 174.255 176.117 -0.008 0.000 1.140 388 I CA -1.641 59.649 61.300 -0.017 0.000 1.420 388 I CB -0.024 37.973 38.000 -0.005 0.000 1.387 388 I HN -0.110 nan 8.210 nan 0.000 0.553 389 P HA -0.005 nan 4.420 nan 0.000 0.263 389 P C -0.523 176.776 177.300 -0.002 0.000 1.175 389 P CA 0.029 63.126 63.100 -0.004 0.000 0.761 389 P CB 0.456 32.153 31.700 -0.005 0.000 0.794 390 K N 0.000 120.400 120.400 -0.000 0.000 2.780 390 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 390 K CA 0.000 56.287 56.287 0.001 0.000 0.838 390 K CB 0.000 32.501 32.500 0.001 0.000 1.064 390 K HN 0.000 nan 8.250 nan 0.000 0.543