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 3ce6_1_D DATA FIRST_RESID 11 DATA SEQUENCE LTPDVRNGID FKIADLSLAD FGRKELRIAE HEMPGLMSLR REYAEVQPLK DATA SEQUENCE GARISGSLHM TVQTAVLIET LTALGAEVRW ASCNIFSTQD HAAAAVVVGP DATA SEQUENCE HGTPDEPKGV PVFAWKGETL EEYWWAAEQM LTWPDPDKPA NMILDDGGDA DATA SEQUENCE TMLVLRGMQY EKAGVVPPAE EDDPAEWKVF LNLLRTRFET DKDKWTKIAE DATA SEQUENCE SVKGVTEETT TGVLRLYQFA AAGDLAFPAI NVNDSVTKSK FDNKYGTRHS DATA SEQUENCE LIDGINRGTD ALIGGKKVLI CGYGDVGKGC AEAMKGQGAR VSVTEIDPIN DATA SEQUENCE ALQAMMEGFD VVTVEEAIGD ADIVVTATGN KDIIMLEHIK AMKDHAILGN DATA SEQUENCE IGHFDNEIDM AGLERSGATR VNVKPQVDLW TFGDTGRSII VLSEGRLLNL DATA SEQUENCE GNATGHPSFV MSNSFANQTI AQIELWTKND EYDNEVYRLP KHLDEKVARI DATA SEQUENCE HVEALGGHLT KLTKEQAEYL GVDVEGPYKP DHYRY 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 11 L HA 0.000 nan 4.340 nan 0.000 0.249 11 L C 0.000 176.700 176.870 -0.283 0.000 1.165 11 L CA 0.000 54.530 54.840 -0.517 0.000 0.813 11 L CB 0.000 41.431 42.059 -1.047 0.000 0.961 12 T N -1.328 113.176 114.554 -0.083 0.000 2.906 12 T HA 0.756 5.104 4.350 -0.005 0.000 0.295 12 T C -2.927 171.937 174.700 0.272 0.000 1.061 12 T CA -2.068 60.152 62.100 0.200 0.000 1.000 12 T CB 2.056 70.986 68.868 0.104 0.000 1.103 12 T HN 0.193 nan 8.240 nan 0.000 0.486 13 P HA 0.346 nan 4.420 nan 0.000 0.272 13 P C -0.666 176.639 177.300 0.008 0.000 1.223 13 P CA -0.259 63.030 63.100 0.316 0.000 0.784 13 P CB 0.368 32.268 31.700 0.334 0.000 0.923 14 D N 0.230 120.477 120.400 -0.254 0.000 2.283 14 D HA 0.360 4.997 4.640 -0.005 0.000 0.248 14 D C -0.460 175.490 176.300 -0.582 0.000 1.072 14 D CA 0.041 53.737 54.000 -0.508 0.000 0.929 14 D CB 0.967 41.244 40.800 -0.872 0.000 1.182 14 D HN -0.035 nan 8.370 nan 0.000 0.433 15 V N 2.080 121.812 119.914 -0.302 0.000 2.623 15 V HA 0.507 4.624 4.120 -0.005 0.000 0.304 15 V C -0.188 175.946 176.094 0.066 0.000 1.054 15 V CA -0.760 61.490 62.300 -0.083 0.000 0.882 15 V CB 2.213 34.026 31.823 -0.016 0.000 1.002 15 V HN 0.406 nan 8.190 nan 0.000 0.424 16 R N 3.393 124.033 120.500 0.233 0.000 2.515 16 R HA 0.393 4.730 4.340 -0.005 0.000 0.278 16 R C 0.061 176.454 176.300 0.155 0.000 1.107 16 R CA -0.609 55.622 56.100 0.218 0.000 0.945 16 R CB 1.093 31.586 30.300 0.322 0.000 1.219 16 R HN 0.784 nan 8.270 nan 0.000 0.434 17 N N 2.130 120.884 118.700 0.089 0.000 2.710 17 N HA -0.220 4.517 4.740 -0.005 0.000 0.249 17 N C 0.442 175.988 175.510 0.060 0.000 1.059 17 N CA 2.004 55.090 53.050 0.059 0.000 0.720 17 N CB -0.854 37.657 38.487 0.039 0.000 0.983 17 N HN 1.048 nan 8.380 nan 0.000 0.544 18 G N -1.848 106.993 108.800 0.069 0.000 2.159 18 G HA2 -0.291 3.666 3.960 -0.005 0.000 0.256 18 G HA3 -0.291 3.666 3.960 -0.005 0.000 0.256 18 G C 0.128 175.072 174.900 0.074 0.000 0.977 18 G CA 0.401 45.537 45.100 0.061 0.000 0.652 18 G HN 0.547 nan 8.290 nan 0.000 0.531 19 I N 2.212 122.851 120.570 0.115 0.000 2.378 19 I HA 0.356 4.523 4.170 -0.005 0.000 0.291 19 I C -0.404 175.863 176.117 0.250 0.000 0.992 19 I CA -1.109 60.280 61.300 0.149 0.000 1.154 19 I CB 1.439 39.507 38.000 0.113 0.000 1.315 19 I HN 0.174 nan 8.210 nan 0.000 0.448 20 D N 7.123 127.624 120.400 0.168 0.000 2.210 20 D HA 0.579 5.216 4.640 -0.005 0.000 0.249 20 D C -0.620 175.733 176.300 0.090 0.000 1.062 20 D CA -0.200 53.872 54.000 0.120 0.000 0.891 20 D CB 1.579 42.485 40.800 0.177 0.000 1.186 20 D HN 0.393 nan 8.370 nan 0.000 0.432 21 F N -1.969 117.915 119.950 -0.110 0.000 2.770 21 F HA 0.623 5.148 4.527 -0.004 0.000 0.313 21 F C -1.620 174.110 175.800 -0.116 0.000 1.154 21 F CA -1.286 56.389 58.000 -0.542 0.000 0.923 21 F CB 1.541 40.333 39.000 -0.347 0.000 1.301 21 F HN 0.202 nan 8.300 nan 0.000 0.449 22 K N 3.031 123.485 120.400 0.090 0.000 2.668 22 K HA 0.726 5.043 4.320 -0.005 0.000 0.246 22 K C -1.530 175.341 176.600 0.452 0.000 0.976 22 K CA -0.377 56.128 56.287 0.363 0.000 0.902 22 K CB 1.279 34.237 32.500 0.764 0.000 1.172 22 K HN 0.854 nan 8.250 nan 0.000 0.452 23 I N -0.349 120.429 120.570 0.346 0.000 3.264 23 I HA 0.715 4.882 4.170 -0.005 0.000 0.315 23 I C 0.602 176.797 176.117 0.129 0.000 1.154 23 I CA -1.057 60.432 61.300 0.316 0.000 0.962 23 I CB 2.011 40.152 38.000 0.234 0.000 1.265 23 I HN 0.426 nan 8.210 nan 0.000 0.463 24 A N 0.929 123.849 122.820 0.166 0.000 1.858 24 A HA -0.043 4.274 4.320 -0.005 0.000 0.216 24 A C 0.587 178.200 177.584 0.049 0.000 1.190 24 A CA 2.241 54.315 52.037 0.062 0.000 0.617 24 A CB -0.462 18.631 19.000 0.155 0.000 0.827 24 A HN 0.892 nan 8.150 nan 0.000 0.443 25 D N -2.394 118.055 120.400 0.082 0.000 2.548 25 D HA 0.292 4.930 4.640 -0.005 0.000 0.214 25 D C 0.344 176.676 176.300 0.052 0.000 1.345 25 D CA -0.407 53.631 54.000 0.065 0.000 0.945 25 D CB 0.172 41.011 40.800 0.065 0.000 1.499 25 D HN 0.022 nan 8.370 nan 0.000 0.579 26 L N 2.031 123.272 121.223 0.031 0.000 2.191 26 L HA -0.132 4.205 4.340 -0.005 0.000 0.212 26 L C 2.299 179.168 176.870 -0.002 0.000 1.103 26 L CA 1.593 56.418 54.840 -0.026 0.000 0.769 26 L CB -0.296 41.733 42.059 -0.050 0.000 0.908 26 L HN 0.480 nan 8.230 nan 0.000 0.438 27 S N -0.468 115.249 115.700 0.028 0.000 2.507 27 S HA -0.096 4.371 4.470 -0.005 0.000 0.235 27 S C 1.668 176.311 174.600 0.071 0.000 0.988 27 S CA 0.609 58.833 58.200 0.039 0.000 0.944 27 S CB -0.474 62.749 63.200 0.039 0.000 0.762 27 S HN 0.450 nan 8.310 nan 0.000 0.526 28 L N 0.584 121.862 121.223 0.092 0.000 2.599 28 L HA 0.222 4.560 4.340 -0.005 0.000 0.230 28 L C 2.767 179.724 176.870 0.146 0.000 1.141 28 L CA 0.460 55.402 54.840 0.170 0.000 0.877 28 L CB -0.587 41.595 42.059 0.205 0.000 1.009 28 L HN 0.450 nan 8.230 nan 0.000 0.447 29 A N -0.051 122.803 122.820 0.057 0.000 1.902 29 A HA -0.240 4.077 4.320 -0.005 0.000 0.217 29 A C 2.055 179.657 177.584 0.030 0.000 1.181 29 A CA 1.730 53.767 52.037 0.001 0.000 0.623 29 A CB -0.358 18.614 19.000 -0.047 0.000 0.818 29 A HN 0.338 nan 8.150 nan 0.000 0.443 30 D N -1.048 119.397 120.400 0.074 0.000 2.106 30 D HA -0.175 4.462 4.640 -0.005 0.000 0.191 30 D C 1.705 178.115 176.300 0.183 0.000 0.997 30 D CA 1.602 55.662 54.000 0.099 0.000 0.834 30 D CB -0.298 40.560 40.800 0.097 0.000 0.956 30 D HN 0.367 nan 8.370 nan 0.000 0.448 31 F N 1.612 121.596 119.950 0.057 0.000 2.095 31 F HA -0.083 4.439 4.527 -0.009 0.000 0.298 31 F C 2.246 178.141 175.800 0.159 0.000 1.104 31 F CA 1.990 60.051 58.000 0.102 0.000 1.232 31 F CB -0.949 38.113 39.000 0.103 0.000 0.987 31 F HN -0.060 nan 8.300 nan 0.000 0.475 32 G N -0.177 108.579 108.800 -0.072 0.000 2.422 32 G HA2 -0.330 3.627 3.960 -0.005 0.000 0.218 32 G HA3 -0.330 3.627 3.960 -0.005 0.000 0.218 32 G C 1.771 176.535 174.900 -0.226 0.000 1.146 32 G CA 0.895 45.782 45.100 -0.355 0.000 0.769 32 G HN 0.330 nan 8.290 nan 0.000 0.547 33 R N 0.837 121.279 120.500 -0.096 0.000 2.092 33 R HA 0.067 4.404 4.340 -0.005 0.000 0.231 33 R C 2.374 178.659 176.300 -0.024 0.000 1.119 33 R CA 1.457 57.514 56.100 -0.073 0.000 0.970 33 R CB -0.426 29.847 30.300 -0.044 0.000 0.864 33 R HN 0.343 nan 8.270 nan 0.000 0.440 34 K N 0.159 120.583 120.400 0.042 0.000 2.057 34 K HA -0.106 4.211 4.320 -0.005 0.000 0.207 34 K C 1.953 178.588 176.600 0.060 0.000 1.049 34 K CA 1.779 58.116 56.287 0.084 0.000 0.931 34 K CB -0.060 32.541 32.500 0.169 0.000 0.714 34 K HN 0.313 nan 8.250 nan 0.000 0.440 35 E N 0.530 120.737 120.200 0.012 0.000 2.106 35 E HA -0.174 4.173 4.350 -0.005 0.000 0.192 35 E C 1.936 178.506 176.600 -0.050 0.000 0.984 35 E CA 0.789 57.176 56.400 -0.021 0.000 0.806 35 E CB -0.041 29.616 29.700 -0.072 0.000 0.750 35 E HN 0.102 nan 8.360 nan 0.000 0.458 36 L N 0.993 122.153 121.223 -0.104 0.000 2.046 36 L HA -0.178 4.159 4.340 -0.005 0.000 0.208 36 L C 2.361 179.214 176.870 -0.028 0.000 1.077 36 L CA 1.625 56.409 54.840 -0.092 0.000 0.747 36 L CB -0.497 41.481 42.059 -0.134 0.000 0.896 36 L HN 0.002 nan 8.230 nan 0.000 0.432 37 R N -0.720 119.782 120.500 0.003 0.000 2.096 37 R HA -0.101 4.236 4.340 -0.005 0.000 0.235 37 R C 2.298 178.694 176.300 0.159 0.000 1.127 37 R CA 1.342 57.477 56.100 0.059 0.000 0.968 37 R CB -0.425 29.916 30.300 0.068 0.000 0.861 37 R HN 0.341 nan 8.270 nan 0.000 0.440 38 I N 0.363 121.012 120.570 0.132 0.000 2.315 38 I HA -0.215 3.952 4.170 -0.005 0.000 0.248 38 I C 2.564 178.776 176.117 0.158 0.000 1.117 38 I CA 1.000 62.397 61.300 0.162 0.000 1.404 38 I CB -0.348 37.710 38.000 0.097 0.000 1.071 38 I HN 0.166 nan 8.210 nan 0.000 0.419 39 A N 0.539 123.411 122.820 0.087 0.000 1.940 39 A HA -0.242 4.075 4.320 -0.005 0.000 0.219 39 A C 2.176 179.795 177.584 0.058 0.000 1.176 39 A CA 1.730 53.806 52.037 0.065 0.000 0.631 39 A CB -0.590 18.421 19.000 0.019 0.000 0.814 39 A HN 0.439 nan 8.150 nan 0.000 0.446 40 E N -1.167 119.045 120.200 0.020 0.000 2.118 40 E HA -0.234 4.113 4.350 -0.005 0.000 0.195 40 E C 1.785 178.334 176.600 -0.085 0.000 0.992 40 E CA 1.485 57.852 56.400 -0.055 0.000 0.804 40 E CB -0.266 29.361 29.700 -0.122 0.000 0.741 40 E HN 0.841 nan 8.360 nan 0.000 0.458 41 H N 0.068 119.161 119.070 0.038 0.000 2.457 41 H HA -0.000 4.559 4.556 0.006 0.000 0.294 41 H C 1.426 176.815 175.328 0.102 0.000 1.064 41 H CA 0.857 56.939 56.048 0.056 0.000 1.330 41 H CB 0.328 30.121 29.762 0.051 0.000 1.395 41 H HN 0.014 nan 8.280 nan 0.000 0.541 42 E N -0.091 120.241 120.200 0.220 0.000 2.479 42 E HA 0.087 4.434 4.350 -0.005 0.000 0.193 42 E C -0.105 176.610 176.600 0.191 0.000 1.049 42 E CA 0.287 56.854 56.400 0.278 0.000 0.870 42 E CB 0.425 30.267 29.700 0.237 0.000 0.944 42 E HN 0.532 nan 8.360 nan 0.000 0.492 43 M N 1.425 121.063 119.600 0.065 0.000 2.746 43 M HA 0.177 4.654 4.480 -0.005 0.000 0.209 43 M C -1.934 174.326 176.300 -0.067 0.000 1.077 43 M CA -1.405 53.883 55.300 -0.020 0.000 0.695 43 M CB 1.549 34.153 32.600 0.006 0.000 1.416 43 M HN -0.228 nan 8.290 nan 0.000 0.459 44 P HA -0.075 nan 4.420 nan 0.000 0.222 44 P C 1.362 178.516 177.300 -0.242 0.000 1.147 44 P CA 1.276 64.270 63.100 -0.177 0.000 0.790 44 P CB 0.179 31.764 31.700 -0.191 0.000 0.780 45 G N 0.994 109.626 108.800 -0.281 0.000 2.433 45 G HA2 -0.202 3.756 3.960 -0.005 0.000 0.216 45 G HA3 -0.202 3.756 3.960 -0.005 0.000 0.216 45 G C 1.674 176.558 174.900 -0.026 0.000 1.186 45 G CA 0.511 45.533 45.100 -0.130 0.000 0.779 45 G HN 0.219 nan 8.290 nan 0.000 0.543 46 L N -0.035 121.188 121.223 -0.001 0.000 2.056 46 L HA -0.050 4.287 4.340 -0.005 0.000 0.207 46 L C 3.061 179.922 176.870 -0.014 0.000 1.078 46 L CA 0.739 55.584 54.840 0.009 0.000 0.749 46 L CB -0.384 41.687 42.059 0.020 0.000 0.901 46 L HN 0.153 nan 8.230 nan 0.000 0.433 47 M N -0.794 118.782 119.600 -0.039 0.000 2.229 47 M HA -0.134 4.343 4.480 -0.005 0.000 0.264 47 M C 2.560 178.841 176.300 -0.031 0.000 1.063 47 M CA 1.384 56.656 55.300 -0.046 0.000 1.114 47 M CB -1.387 31.170 32.600 -0.073 0.000 1.387 47 M HN 0.193 nan 8.290 nan 0.000 0.420 48 S N 0.508 116.185 115.700 -0.039 0.000 2.383 48 S HA -0.033 4.434 4.470 -0.005 0.000 0.227 48 S C 1.985 176.597 174.600 0.020 0.000 1.026 48 S CA 0.834 59.018 58.200 -0.027 0.000 0.981 48 S CB -0.059 63.108 63.200 -0.055 0.000 0.818 48 S HN 0.455 nan 8.310 nan 0.000 0.472 49 L N 0.641 121.895 121.223 0.051 0.000 2.109 49 L HA 0.029 4.366 4.340 -0.005 0.000 0.207 49 L C 2.921 179.881 176.870 0.150 0.000 1.086 49 L CA 0.985 55.912 54.840 0.145 0.000 0.760 49 L CB -0.381 41.753 42.059 0.125 0.000 0.910 49 L HN 0.249 nan 8.230 nan 0.000 0.437 50 R N -0.187 120.353 120.500 0.066 0.000 2.081 50 R HA -0.148 4.189 4.340 -0.005 0.000 0.235 50 R C 2.443 178.777 176.300 0.056 0.000 1.131 50 R CA 1.398 57.528 56.100 0.050 0.000 0.960 50 R CB -0.231 30.073 30.300 0.006 0.000 0.856 50 R HN 0.343 nan 8.270 nan 0.000 0.436 51 R N 0.204 120.721 120.500 0.030 0.000 2.073 51 R HA -0.126 4.211 4.340 -0.005 0.000 0.229 51 R C 2.294 178.591 176.300 -0.004 0.000 1.120 51 R CA 1.322 57.427 56.100 0.008 0.000 0.967 51 R CB -0.176 30.118 30.300 -0.010 0.000 0.862 51 R HN 0.338 nan 8.270 nan 0.000 0.436 52 E N -0.005 120.188 120.200 -0.012 0.000 2.077 52 E HA -0.192 4.155 4.350 -0.005 0.000 0.193 52 E C 0.677 177.157 176.600 -0.200 0.000 0.989 52 E CA 1.236 57.555 56.400 -0.134 0.000 0.800 52 E CB 0.112 29.695 29.700 -0.194 0.000 0.746 52 E HN 0.389 nan 8.360 nan 0.000 0.452 53 Y N -0.837 119.466 120.300 0.006 0.000 2.507 53 Y HA 0.373 4.920 4.550 -0.005 0.000 0.254 53 Y C 1.698 177.604 175.900 0.010 0.000 1.171 53 Y CA 0.146 58.253 58.100 0.012 0.000 1.238 53 Y CB 0.450 38.920 38.460 0.017 0.000 1.148 53 Y HN 0.148 nan 8.280 nan 0.000 0.525 54 A N 0.340 123.227 122.820 0.113 0.000 1.917 54 A HA -0.265 4.052 4.320 -0.005 0.000 0.219 54 A C 2.111 179.732 177.584 0.062 0.000 1.182 54 A CA 2.254 54.334 52.037 0.071 0.000 0.633 54 A CB -0.342 18.681 19.000 0.038 0.000 0.819 54 A HN 0.501 nan 8.150 nan 0.000 0.448 55 E N -0.771 119.458 120.200 0.048 0.000 2.112 55 E HA -0.053 4.294 4.350 -0.005 0.000 0.190 55 E C 1.953 178.587 176.600 0.057 0.000 0.979 55 E CA 0.955 57.378 56.400 0.039 0.000 0.814 55 E CB 0.008 29.718 29.700 0.017 0.000 0.762 55 E HN 0.371 nan 8.360 nan 0.000 0.460 56 V N 0.695 120.660 119.914 0.085 0.000 2.427 56 V HA -0.183 3.934 4.120 -0.005 0.000 0.248 56 V C 0.507 176.674 176.094 0.123 0.000 1.051 56 V CA 0.936 63.304 62.300 0.114 0.000 1.048 56 V CB -0.271 31.666 31.823 0.190 0.000 0.666 56 V HN 0.385 nan 8.190 nan 0.000 0.456 57 Q N -1.662 118.216 119.800 0.130 0.000 2.459 57 Q HA -0.188 4.149 4.340 -0.005 0.000 0.322 57 Q C -1.462 174.602 176.000 0.107 0.000 1.427 57 Q CA 1.032 56.892 55.803 0.096 0.000 0.861 57 Q CB -1.667 27.113 28.738 0.070 0.000 1.137 57 Q HN 0.510 nan 8.270 nan 0.000 0.394 58 P HA -0.119 nan 4.420 nan 0.000 0.221 58 P C 1.109 178.520 177.300 0.186 0.000 1.150 58 P CA 0.920 64.095 63.100 0.125 0.000 0.800 58 P CB 0.162 31.864 31.700 0.004 0.000 0.787 59 L N -1.208 120.046 121.223 0.051 0.000 2.685 59 L HA 0.216 4.553 4.340 -0.005 0.000 0.233 59 L C 1.022 177.825 176.870 -0.113 0.000 1.173 59 L CA -0.556 54.217 54.840 -0.112 0.000 0.961 59 L CB -0.463 41.449 42.059 -0.245 0.000 1.217 59 L HN -0.161 nan 8.230 nan 0.000 0.478 60 K N 0.970 121.423 120.400 0.088 0.000 2.484 60 K HA 0.228 4.546 4.320 -0.005 0.000 0.280 60 K C 1.176 177.892 176.600 0.193 0.000 1.013 60 K CA 1.267 57.608 56.287 0.091 0.000 1.029 60 K CB 0.357 32.925 32.500 0.112 0.000 0.902 60 K HN 0.222 nan 8.250 nan 0.000 0.481 61 G N 1.997 110.837 108.800 0.066 0.000 2.258 61 G HA2 -0.257 3.701 3.960 -0.005 0.000 0.233 61 G HA3 -0.257 3.701 3.960 -0.005 0.000 0.233 61 G C 0.175 174.979 174.900 -0.160 0.000 1.006 61 G CA -0.047 45.139 45.100 0.142 0.000 0.620 61 G HN 0.961 nan 8.290 nan 0.000 0.511 62 A N 0.462 122.846 122.820 -0.727 0.000 2.477 62 A HA 0.691 5.008 4.320 -0.005 0.000 0.246 62 A C 0.666 177.837 177.584 -0.688 0.000 1.078 62 A CA 0.394 51.647 52.037 -1.307 0.000 0.770 62 A CB 0.203 18.292 19.000 -1.518 0.000 1.011 62 A HN 0.483 nan 8.150 nan 0.000 0.494 63 R N 2.399 122.448 120.500 -0.751 0.000 2.443 63 R HA 0.350 4.687 4.340 -0.005 0.000 0.287 63 R C -1.336 174.607 176.300 -0.594 0.000 1.425 63 R CA -0.075 55.450 56.100 -0.958 0.000 1.300 63 R CB 0.882 30.208 30.300 -1.624 0.000 1.129 63 R HN 0.711 nan 8.270 nan 0.000 0.577 64 I N 1.457 121.974 120.570 -0.088 0.000 2.315 64 I HA 0.155 4.322 4.170 -0.005 0.000 0.291 64 I C 0.264 176.540 176.117 0.264 0.000 1.006 64 I CA -0.182 61.122 61.300 0.007 0.000 1.265 64 I CB 1.800 39.783 38.000 -0.028 0.000 1.387 64 I HN 0.299 nan 8.210 nan 0.000 0.475 65 S N 4.561 120.349 115.700 0.148 0.000 2.430 65 S HA 0.481 4.949 4.470 -0.005 0.000 0.289 65 S C 0.312 174.722 174.600 -0.317 0.000 1.143 65 S CA -0.587 57.641 58.200 0.047 0.000 1.067 65 S CB 1.025 64.302 63.200 0.128 0.000 0.964 65 S HN 0.795 nan 8.310 nan 0.000 0.485 66 G N 1.502 109.857 108.800 -0.742 0.000 2.372 66 G HA2 0.502 4.459 3.960 -0.005 0.000 0.323 66 G HA3 0.502 4.459 3.960 -0.005 0.000 0.323 66 G C -0.735 173.263 174.900 -1.504 0.000 1.152 66 G CA -0.469 43.595 45.100 -1.726 0.000 0.906 66 G HN 0.560 nan 8.290 nan 0.000 0.460 67 S N 1.694 116.851 115.700 -0.904 0.000 2.667 67 S HA 0.618 5.085 4.470 -0.005 0.000 0.304 67 S C -1.139 173.248 174.600 -0.354 0.000 1.135 67 S CA -0.582 57.291 58.200 -0.545 0.000 1.125 67 S CB 0.331 63.341 63.200 -0.316 0.000 0.996 67 S HN 0.844 nan 8.310 nan 0.000 0.474 68 L N 5.418 126.529 121.223 -0.187 0.000 2.705 68 L HA 0.418 4.755 4.340 -0.005 0.000 0.260 68 L C -0.872 176.133 176.870 0.224 0.000 0.921 68 L CA -0.194 54.666 54.840 0.034 0.000 0.948 68 L CB 1.262 43.468 42.059 0.246 0.000 1.427 68 L HN 0.714 nan 8.230 nan 0.000 0.432 69 H N 4.393 123.597 119.070 0.224 0.000 3.167 69 H HA -0.148 4.406 4.556 -0.004 0.000 0.263 69 H C 0.343 175.791 175.328 0.200 0.000 0.830 69 H CA 0.844 57.002 56.048 0.184 0.000 1.436 69 H CB 0.210 30.056 29.762 0.140 0.000 1.325 69 H HN 0.660 nan 8.280 nan 0.000 0.520 70 M N 4.671 124.434 119.600 0.271 0.000 3.422 70 M HA 0.066 4.543 4.480 -0.005 0.000 0.248 70 M C 0.050 176.403 176.300 0.088 0.000 1.433 70 M CA -0.263 55.129 55.300 0.153 0.000 1.592 70 M CB -0.595 32.099 32.600 0.156 0.000 1.078 70 M HN 0.626 nan 8.290 nan 0.000 0.578 71 T N -1.526 113.077 114.554 0.081 0.000 2.910 71 T HA 0.458 4.805 4.350 -0.005 0.000 0.279 71 T C 1.087 175.756 174.700 -0.053 0.000 0.989 71 T CA -0.910 61.215 62.100 0.041 0.000 0.968 71 T CB 0.824 69.750 68.868 0.096 0.000 1.135 71 T HN 0.115 nan 8.240 nan 0.000 0.562 72 V N 1.196 121.059 119.914 -0.086 0.000 2.392 72 V HA -0.167 3.951 4.120 -0.005 0.000 0.249 72 V C 2.901 178.961 176.094 -0.057 0.000 1.059 72 V CA 1.965 64.176 62.300 -0.149 0.000 1.051 72 V CB -1.076 30.663 31.823 -0.139 0.000 0.658 72 V HN 0.796 nan 8.190 nan 0.000 0.455 73 Q N -0.391 119.433 119.800 0.040 0.000 2.079 73 Q HA -0.141 4.196 4.340 -0.005 0.000 0.200 73 Q C 2.370 178.519 176.000 0.248 0.000 0.974 73 Q CA 2.217 58.107 55.803 0.146 0.000 0.840 73 Q CB -0.809 28.027 28.738 0.163 0.000 0.898 73 Q HN 0.598 nan 8.270 nan 0.000 0.430 74 T N 0.655 115.335 114.554 0.209 0.000 2.720 74 T HA -0.200 4.148 4.350 -0.005 0.000 0.268 74 T C 1.844 176.344 174.700 -0.333 0.000 1.037 74 T CA 1.282 63.325 62.100 -0.096 0.000 1.144 74 T CB -0.542 68.281 68.868 -0.074 0.000 0.864 74 T HN 0.433 nan 8.240 nan 0.000 0.444 75 A N 1.109 123.767 122.820 -0.270 0.000 1.903 75 A HA -0.143 4.175 4.320 -0.005 0.000 0.219 75 A C 2.582 180.004 177.584 -0.271 0.000 1.191 75 A CA 1.957 53.804 52.037 -0.316 0.000 0.638 75 A CB -1.188 17.659 19.000 -0.255 0.000 0.823 75 A HN 0.384 nan 8.150 nan 0.000 0.451 76 V N -0.282 119.532 119.914 -0.166 0.000 2.407 76 V HA -0.227 3.890 4.120 -0.005 0.000 0.248 76 V C 2.474 178.483 176.094 -0.142 0.000 1.055 76 V CA 1.874 64.104 62.300 -0.117 0.000 1.049 76 V CB -0.929 30.868 31.823 -0.044 0.000 0.662 76 V HN 0.616 nan 8.190 nan 0.000 0.455 77 L N 0.277 121.388 121.223 -0.186 0.000 1.994 77 L HA -0.138 4.199 4.340 -0.005 0.000 0.208 77 L C 2.225 178.887 176.870 -0.347 0.000 1.071 77 L CA 1.925 56.592 54.840 -0.288 0.000 0.745 77 L CB -0.593 41.087 42.059 -0.632 0.000 0.892 77 L HN 0.204 nan 8.230 nan 0.000 0.431 78 I N -0.200 120.059 120.570 -0.519 0.000 2.151 78 I HA -0.329 3.838 4.170 -0.005 0.000 0.243 78 I C 2.290 178.229 176.117 -0.296 0.000 1.080 78 I CA 1.824 62.797 61.300 -0.546 0.000 1.339 78 I CB -0.417 37.132 38.000 -0.752 0.000 1.039 78 I HN 0.410 nan 8.210 nan 0.000 0.409 79 E N -0.274 119.773 120.200 -0.255 0.000 2.418 79 E HA -0.111 4.236 4.350 -0.005 0.000 0.197 79 E C 1.936 178.458 176.600 -0.131 0.000 1.026 79 E CA 1.052 57.347 56.400 -0.175 0.000 0.862 79 E CB 0.004 29.601 29.700 -0.171 0.000 0.799 79 E HN 0.490 nan 8.360 nan 0.000 0.518 80 T N 1.150 115.624 114.554 -0.133 0.000 2.894 80 T HA -0.004 4.343 4.350 -0.005 0.000 0.258 80 T C 1.944 176.591 174.700 -0.089 0.000 1.043 80 T CA 0.435 62.481 62.100 -0.091 0.000 1.141 80 T CB -0.012 68.810 68.868 -0.076 0.000 0.873 80 T HN 0.074 nan 8.240 nan 0.000 0.449 81 L N 1.473 122.628 121.223 -0.114 0.000 2.012 81 L HA -0.139 4.198 4.340 -0.005 0.000 0.210 81 L C 3.102 179.922 176.870 -0.084 0.000 1.073 81 L CA 1.802 56.582 54.840 -0.100 0.000 0.748 81 L CB -1.343 40.666 42.059 -0.084 0.000 0.891 81 L HN 0.430 nan 8.230 nan 0.000 0.431 82 T N -2.510 111.995 114.554 -0.081 0.000 2.821 82 T HA -0.074 4.273 4.350 -0.005 0.000 0.267 82 T C 1.980 176.654 174.700 -0.043 0.000 1.046 82 T CA 0.812 62.877 62.100 -0.057 0.000 1.139 82 T CB -0.424 68.409 68.868 -0.059 0.000 0.871 82 T HN 0.301 nan 8.240 nan 0.000 0.454 83 A N 1.763 124.555 122.820 -0.047 0.000 1.986 83 A HA 0.116 4.433 4.320 -0.005 0.000 0.220 83 A C 2.331 179.912 177.584 -0.006 0.000 1.171 83 A CA 1.293 53.316 52.037 -0.022 0.000 0.640 83 A CB -0.889 18.097 19.000 -0.023 0.000 0.811 83 A HN 0.592 nan 8.150 nan 0.000 0.451 84 L N -1.798 119.412 121.223 -0.021 0.000 2.599 84 L HA 0.173 4.510 4.340 -0.005 0.000 0.230 84 L C 1.700 178.557 176.870 -0.021 0.000 1.141 84 L CA 0.652 55.482 54.840 -0.016 0.000 0.877 84 L CB -0.246 41.778 42.059 -0.058 0.000 1.009 84 L HN 0.636 nan 8.230 nan 0.000 0.447 85 G N -0.372 108.412 108.800 -0.027 0.000 2.201 85 G HA2 -0.208 3.749 3.960 -0.005 0.000 0.212 85 G HA3 -0.208 3.749 3.960 -0.005 0.000 0.212 85 G C 0.418 175.281 174.900 -0.061 0.000 0.994 85 G CA -0.099 44.988 45.100 -0.022 0.000 0.644 85 G HN 0.438 nan 8.290 nan 0.000 0.508 86 A N 0.171 122.930 122.820 -0.102 0.000 2.386 86 A HA 0.657 4.974 4.320 -0.005 0.000 0.248 86 A C 0.349 177.905 177.584 -0.047 0.000 1.082 86 A CA 0.283 52.233 52.037 -0.145 0.000 0.789 86 A CB 0.370 19.271 19.000 -0.165 0.000 1.025 86 A HN 0.448 nan 8.150 nan 0.000 0.490 87 E N -0.683 119.512 120.200 -0.009 0.000 2.248 87 E HA 0.510 4.858 4.350 -0.005 0.000 0.272 87 E C -0.534 176.261 176.600 0.325 0.000 1.008 87 E CA -0.607 55.891 56.400 0.164 0.000 0.856 87 E CB 1.827 31.695 29.700 0.280 0.000 1.120 87 E HN 0.665 nan 8.360 nan 0.000 0.397 88 V N -0.428 119.683 119.914 0.328 0.000 3.130 88 V HA 0.721 4.838 4.120 -0.005 0.000 0.310 88 V C -1.107 175.050 176.094 0.104 0.000 1.158 88 V CA -0.967 61.539 62.300 0.344 0.000 1.029 88 V CB 2.187 34.201 31.823 0.319 0.000 1.057 88 V HN 0.643 nan 8.190 nan 0.000 0.436 89 R N 2.114 122.661 120.500 0.078 0.000 2.604 89 R HA 0.544 4.882 4.340 -0.005 0.000 0.281 89 R C -1.872 174.517 176.300 0.149 0.000 1.020 89 R CA -0.456 55.611 56.100 -0.056 0.000 0.899 89 R CB 2.432 32.460 30.300 -0.454 0.000 1.205 89 R HN 0.874 nan 8.270 nan 0.000 0.450 90 W N 1.335 122.628 121.300 -0.012 0.000 2.936 90 W HA 0.735 5.393 4.660 -0.003 0.000 0.338 90 W C -1.467 175.081 176.519 0.048 0.000 1.121 90 W CA -0.393 56.943 57.345 -0.015 0.000 1.209 90 W CB 2.405 31.826 29.460 -0.065 0.000 1.420 90 W HN 0.690 nan 8.180 nan 0.000 0.516 91 A N 2.046 124.806 122.820 -0.099 0.000 2.556 91 A HA 0.561 4.878 4.320 -0.005 0.000 0.294 91 A C -0.902 176.665 177.584 -0.029 0.000 1.091 91 A CA -0.468 51.566 52.037 -0.005 0.000 0.704 91 A CB 1.759 20.638 19.000 -0.201 0.000 1.300 91 A HN 0.383 nan 8.150 nan 0.000 0.406 92 S N -0.975 114.732 115.700 0.013 0.000 2.593 92 S HA 0.264 4.731 4.470 -0.005 0.000 0.269 92 S C 0.999 175.569 174.600 -0.051 0.000 1.334 92 S CA 0.126 58.352 58.200 0.042 0.000 1.015 92 S CB 0.181 63.433 63.200 0.087 0.000 0.912 92 S HN 1.658 nan 8.310 nan 0.000 0.541 93 C N 3.015 122.279 119.300 -0.059 0.000 2.688 93 C HA 0.554 5.011 4.460 -0.005 0.000 0.297 93 C C 0.301 175.353 174.990 0.102 0.000 1.308 93 C CA -0.986 58.044 59.018 0.020 0.000 1.726 93 C CB -2.072 25.598 27.740 -0.117 0.000 1.982 93 C HN 0.721 nan 8.230 nan 0.000 0.604 94 N N 0.704 119.495 118.700 0.151 0.000 2.484 94 N HA 0.322 5.059 4.740 -0.005 0.000 0.269 94 N C 0.499 175.985 175.510 -0.041 0.000 1.237 94 N CA -0.419 52.629 53.050 -0.005 0.000 0.838 94 N CB 1.622 40.161 38.487 0.086 0.000 1.593 94 N HN 0.332 nan 8.380 nan 0.000 0.485 95 I N -1.354 119.023 120.570 -0.321 0.000 2.830 95 I HA 0.094 4.261 4.170 -0.005 0.000 0.263 95 I C 0.107 176.026 176.117 -0.329 0.000 1.230 95 I CA 0.974 62.031 61.300 -0.405 0.000 1.480 95 I CB -0.213 37.385 38.000 -0.670 0.000 1.095 95 I HN 0.197 nan 8.210 nan 0.000 0.455 96 F N 1.054 121.016 119.950 0.019 0.000 2.706 96 F HA 0.233 4.757 4.527 -0.005 0.000 0.313 96 F C 2.267 178.097 175.800 0.051 0.000 1.096 96 F CA -0.242 57.780 58.000 0.037 0.000 1.219 96 F CB -0.230 38.787 39.000 0.029 0.000 1.051 96 F HN 0.109 nan 8.300 nan 0.000 0.568 97 S N -2.049 113.774 115.700 0.205 0.000 2.524 97 S HA 0.050 4.517 4.470 -0.005 0.000 0.216 97 S C 0.943 175.643 174.600 0.168 0.000 0.987 97 S CA 0.015 58.310 58.200 0.159 0.000 0.909 97 S CB -0.779 62.527 63.200 0.177 0.000 0.781 97 S HN 0.071 nan 8.310 nan 0.000 0.521 98 T N 3.352 118.013 114.554 0.178 0.000 2.928 98 T HA 0.125 4.472 4.350 -0.005 0.000 0.305 98 T C -0.279 174.524 174.700 0.172 0.000 1.035 98 T CA 0.376 62.577 62.100 0.169 0.000 1.145 98 T CB 0.462 69.428 68.868 0.164 0.000 0.963 98 T HN 0.423 nan 8.240 nan 0.000 0.545 99 Q N 2.369 122.263 119.800 0.157 0.000 2.400 99 Q HA 0.174 4.511 4.340 -0.005 0.000 0.255 99 Q C 0.356 176.492 176.000 0.226 0.000 1.008 99 Q CA -0.687 55.241 55.803 0.209 0.000 0.841 99 Q CB 1.159 30.030 28.738 0.221 0.000 1.220 99 Q HN 0.531 nan 8.270 nan 0.000 0.474 100 D N 1.386 121.937 120.400 0.252 0.000 2.158 100 D HA -0.227 4.410 4.640 -0.005 0.000 0.197 100 D C 1.729 178.148 176.300 0.197 0.000 0.995 100 D CA 1.553 55.685 54.000 0.220 0.000 0.846 100 D CB 0.146 41.076 40.800 0.216 0.000 0.941 100 D HN 0.674 nan 8.370 nan 0.000 0.456 101 H N 0.272 119.333 119.070 -0.014 0.000 2.389 101 H HA 0.167 4.719 4.556 -0.006 0.000 0.299 101 H C 1.902 177.141 175.328 -0.150 0.000 1.081 101 H CA 1.374 57.361 56.048 -0.102 0.000 1.345 101 H CB -0.817 28.737 29.762 -0.346 0.000 1.393 101 H HN 0.073 nan 8.280 nan 0.000 0.520 102 A N 1.916 124.419 122.820 -0.527 0.000 1.902 102 A HA 0.043 4.360 4.320 -0.005 0.000 0.217 102 A C 2.820 180.273 177.584 -0.219 0.000 1.181 102 A CA 2.094 53.867 52.037 -0.439 0.000 0.623 102 A CB -1.132 17.640 19.000 -0.380 0.000 0.818 102 A HN 0.618 nan 8.150 nan 0.000 0.443 103 A N 0.003 122.762 122.820 -0.103 0.000 1.883 103 A HA 0.102 4.419 4.320 -0.005 0.000 0.217 103 A C 2.531 180.056 177.584 -0.100 0.000 1.186 103 A CA 2.322 54.323 52.037 -0.061 0.000 0.624 103 A CB -1.121 17.910 19.000 0.051 0.000 0.822 103 A HN 1.104 nan 8.150 nan 0.000 0.444 104 A N -0.221 122.556 122.820 -0.071 0.000 1.908 104 A HA 0.117 4.434 4.320 -0.005 0.000 0.218 104 A C 2.508 180.003 177.584 -0.148 0.000 1.181 104 A CA 2.288 54.265 52.037 -0.100 0.000 0.627 104 A CB -1.035 17.948 19.000 -0.029 0.000 0.818 104 A HN 1.129 nan 8.150 nan 0.000 0.445 105 A N -0.773 121.953 122.820 -0.156 0.000 1.969 105 A HA 0.060 4.377 4.320 -0.005 0.000 0.218 105 A C 2.188 179.656 177.584 -0.194 0.000 1.169 105 A CA 1.622 53.557 52.037 -0.170 0.000 0.635 105 A CB -0.763 18.123 19.000 -0.190 0.000 0.810 105 A HN 0.378 nan 8.150 nan 0.000 0.445 106 V N -0.509 119.277 119.914 -0.213 0.000 2.427 106 V HA -0.196 3.921 4.120 -0.005 0.000 0.248 106 V C 2.532 178.494 176.094 -0.219 0.000 1.051 106 V CA 1.881 64.045 62.300 -0.226 0.000 1.048 106 V CB -0.528 31.142 31.823 -0.257 0.000 0.666 106 V HN 0.375 nan 8.190 nan 0.000 0.456 107 V N -0.591 119.175 119.914 -0.246 0.000 2.379 107 V HA -0.161 3.956 4.120 -0.005 0.000 0.245 107 V C 2.355 178.278 176.094 -0.284 0.000 1.044 107 V CA 1.658 63.768 62.300 -0.317 0.000 1.036 107 V CB -0.091 31.430 31.823 -0.503 0.000 0.664 107 V HN 0.400 nan 8.190 nan 0.000 0.453 108 V N -0.421 119.345 119.914 -0.246 0.000 2.548 108 V HA 0.239 4.357 4.120 -0.005 0.000 0.249 108 V C 1.246 177.253 176.094 -0.145 0.000 1.055 108 V CA 1.195 63.384 62.300 -0.185 0.000 1.065 108 V CB -0.986 30.747 31.823 -0.150 0.000 0.681 108 V HN 0.792 nan 8.190 nan 0.000 0.462 109 G N 0.109 108.812 108.800 -0.161 0.000 2.781 109 G HA2 -0.142 3.815 3.960 -0.005 0.000 0.683 109 G HA3 -0.142 3.815 3.960 -0.005 0.000 0.683 109 G C -1.671 173.111 174.900 -0.197 0.000 1.390 109 G CA -0.177 44.822 45.100 -0.168 0.000 0.850 109 G HN 0.202 nan 8.290 nan 0.000 0.557 110 P HA -0.012 nan 4.420 nan 0.000 0.223 110 P C 0.782 177.819 177.300 -0.438 0.000 1.151 110 P CA 1.633 64.463 63.100 -0.449 0.000 0.787 110 P CB 0.030 31.327 31.700 -0.672 0.000 0.788 111 H N -2.270 116.776 119.070 -0.040 0.000 2.923 111 H HA 0.378 4.931 4.556 -0.005 0.000 0.268 111 H C 1.210 176.520 175.328 -0.030 0.000 1.148 111 H CA -0.068 55.962 56.048 -0.029 0.000 1.146 111 H CB 0.350 30.098 29.762 -0.024 0.000 1.607 111 H HN 0.053 nan 8.280 nan 0.000 0.566 112 G N 0.841 109.652 108.800 0.019 0.000 2.537 112 G HA2 0.444 4.402 3.960 -0.005 0.000 0.297 112 G HA3 0.444 4.402 3.960 -0.005 0.000 0.297 112 G C 0.014 174.907 174.900 -0.012 0.000 1.310 112 G CA -0.099 45.000 45.100 -0.003 0.000 1.027 112 G HN 0.235 nan 8.290 nan 0.000 0.505 113 T N -3.240 111.301 114.554 -0.021 0.000 2.887 113 T HA 0.555 4.902 4.350 -0.005 0.000 0.292 113 T C -2.279 172.397 174.700 -0.040 0.000 1.087 113 T CA -1.477 60.611 62.100 -0.021 0.000 1.009 113 T CB 2.245 71.111 68.868 -0.004 0.000 1.203 113 T HN 0.123 nan 8.240 nan 0.000 0.518 114 P HA -0.036 nan 4.420 nan 0.000 0.216 114 P C 0.825 178.113 177.300 -0.021 0.000 1.150 114 P CA 0.980 64.053 63.100 -0.044 0.000 0.837 114 P CB 0.026 31.714 31.700 -0.020 0.000 0.786 115 D N -1.059 119.339 120.400 -0.003 0.000 2.149 115 D HA -0.099 4.538 4.640 -0.005 0.000 0.201 115 D C 0.781 177.089 176.300 0.014 0.000 0.972 115 D CA 1.072 55.080 54.000 0.013 0.000 0.835 115 D CB -0.063 40.745 40.800 0.014 0.000 0.966 115 D HN 0.222 nan 8.370 nan 0.000 0.476 116 E N 0.126 120.327 120.200 0.001 0.000 3.374 116 E HA 0.200 4.547 4.350 -0.005 0.000 0.223 116 E C -2.613 173.976 176.600 -0.017 0.000 1.210 116 E CA -1.939 54.462 56.400 0.003 0.000 0.987 116 E CB 1.246 30.951 29.700 0.008 0.000 1.322 116 E HN -0.039 nan 8.360 nan 0.000 0.404 117 P HA 0.104 nan 4.420 nan 0.000 0.272 117 P C -0.548 176.717 177.300 -0.059 0.000 1.223 117 P CA -0.185 62.862 63.100 -0.089 0.000 0.784 117 P CB 0.947 32.535 31.700 -0.188 0.000 0.923 118 K N 0.796 121.156 120.400 -0.067 0.000 2.761 118 K HA 0.301 4.619 4.320 -0.005 0.000 0.196 118 K C 0.764 177.327 176.600 -0.061 0.000 1.134 118 K CA -0.267 55.998 56.287 -0.038 0.000 1.082 118 K CB 1.001 33.498 32.500 -0.004 0.000 0.768 118 K HN 0.549 nan 8.250 nan 0.000 0.475 119 G N 0.692 109.431 108.800 -0.102 0.000 3.392 119 G HA2 0.526 4.483 3.960 -0.005 0.000 0.188 119 G HA3 0.526 4.483 3.960 -0.005 0.000 0.188 119 G C -0.307 174.532 174.900 -0.101 0.000 1.485 119 G CA -0.042 44.987 45.100 -0.118 0.000 0.943 119 G HN 0.050 nan 8.290 nan 0.000 0.627 120 V N -3.203 116.637 119.914 -0.124 0.000 3.078 120 V HA 0.718 4.835 4.120 -0.005 0.000 0.311 120 V C -3.034 172.994 176.094 -0.110 0.000 1.138 120 V CA -2.562 59.684 62.300 -0.089 0.000 1.007 120 V CB 1.918 33.702 31.823 -0.065 0.000 1.045 120 V HN 0.380 nan 8.190 nan 0.000 0.432 121 P HA 0.332 nan 4.420 nan 0.000 0.266 121 P C -0.844 176.309 177.300 -0.244 0.000 1.215 121 P CA 0.308 63.302 63.100 -0.177 0.000 0.763 121 P CB 0.746 32.405 31.700 -0.069 0.000 0.806 122 V N 5.275 124.931 119.914 -0.430 0.000 2.656 122 V HA 0.454 4.571 4.120 -0.005 0.000 0.307 122 V C -0.575 175.164 176.094 -0.591 0.000 1.051 122 V CA -0.363 61.764 62.300 -0.289 0.000 0.893 122 V CB 1.622 33.383 31.823 -0.102 0.000 0.999 122 V HN 0.284 nan 8.190 nan 0.000 0.426 123 F N 3.217 123.279 119.950 0.188 0.000 2.552 123 F HA 0.834 5.359 4.527 -0.004 0.000 0.369 123 F C 0.281 176.198 175.800 0.196 0.000 1.112 123 F CA -0.376 57.775 58.000 0.252 0.000 1.129 123 F CB 1.688 40.720 39.000 0.054 0.000 1.360 123 F HN 0.624 nan 8.300 nan 0.000 0.473 124 A N 2.898 125.961 122.820 0.405 0.000 2.560 124 A HA 0.715 5.032 4.320 -0.005 0.000 0.300 124 A C -2.012 175.830 177.584 0.429 0.000 1.062 124 A CA -0.823 51.330 52.037 0.193 0.000 0.767 124 A CB 0.508 19.607 19.000 0.164 0.000 1.288 124 A HN 0.759 nan 8.150 nan 0.000 0.396 125 W N 1.184 122.588 121.300 0.174 0.000 3.137 125 W HA 0.742 5.399 4.660 -0.006 0.000 0.324 125 W C -0.675 175.950 176.519 0.176 0.000 1.253 125 W CA -0.923 56.518 57.345 0.160 0.000 1.183 125 W CB 1.110 30.660 29.460 0.150 0.000 1.424 125 W HN 0.727 nan 8.180 nan 0.000 0.566 126 K N 1.547 122.155 120.400 0.346 0.000 2.368 126 K HA 0.440 4.757 4.320 -0.005 0.000 0.282 126 K C 0.801 177.623 176.600 0.371 0.000 1.035 126 K CA 0.947 57.407 56.287 0.289 0.000 0.973 126 K CB 0.319 32.978 32.500 0.264 0.000 0.957 126 K HN 1.320 nan 8.250 nan 0.000 0.474 127 G N 2.980 112.013 108.800 0.390 0.000 2.255 127 G HA2 -0.208 3.749 3.960 -0.005 0.000 0.239 127 G HA3 -0.208 3.749 3.960 -0.005 0.000 0.239 127 G C -0.441 174.642 174.900 0.305 0.000 1.083 127 G CA -0.246 45.143 45.100 0.481 0.000 0.826 127 G HN 0.688 nan 8.290 nan 0.000 0.493 128 E N 0.613 120.812 120.200 -0.002 0.000 2.390 128 E HA 0.467 4.814 4.350 -0.005 0.000 0.261 128 E C 1.380 178.000 176.600 0.034 0.000 1.076 128 E CA 0.456 56.805 56.400 -0.085 0.000 0.905 128 E CB 0.648 30.117 29.700 -0.385 0.000 0.984 128 E HN 0.488 nan 8.360 nan 0.000 0.427 129 T N -0.953 113.682 114.554 0.134 0.000 2.847 129 T HA 0.205 4.553 4.350 -0.005 0.000 0.279 129 T C 1.372 176.132 174.700 0.099 0.000 0.984 129 T CA -0.704 61.464 62.100 0.114 0.000 0.988 129 T CB 0.512 69.474 68.868 0.156 0.000 1.040 129 T HN 0.393 nan 8.240 nan 0.000 0.528 130 L N 0.098 121.386 121.223 0.109 0.000 2.042 130 L HA -0.104 4.233 4.340 -0.005 0.000 0.210 130 L C 2.889 179.961 176.870 0.336 0.000 1.076 130 L CA 1.618 56.570 54.840 0.186 0.000 0.749 130 L CB -0.661 41.518 42.059 0.200 0.000 0.893 130 L HN 0.730 nan 8.230 nan 0.000 0.432 131 E N 0.063 120.424 120.200 0.269 0.000 2.106 131 E HA -0.191 4.156 4.350 -0.005 0.000 0.192 131 E C 2.077 178.879 176.600 0.336 0.000 0.984 131 E CA 0.926 57.505 56.400 0.297 0.000 0.806 131 E CB -0.043 29.774 29.700 0.195 0.000 0.750 131 E HN 0.443 nan 8.360 nan 0.000 0.458 132 E N -0.485 119.880 120.200 0.275 0.000 2.106 132 E HA -0.202 4.145 4.350 -0.005 0.000 0.192 132 E C 1.699 178.442 176.600 0.238 0.000 0.984 132 E CA 0.852 57.434 56.400 0.303 0.000 0.806 132 E CB -0.167 29.735 29.700 0.338 0.000 0.750 132 E HN 0.328 nan 8.360 nan 0.000 0.458 133 Y N -0.436 119.851 120.300 -0.021 0.000 2.145 133 Y HA -0.241 4.306 4.550 -0.005 0.000 0.286 133 Y C 1.564 177.340 175.900 -0.207 0.000 1.145 133 Y CA 1.622 59.586 58.100 -0.227 0.000 1.148 133 Y CB -0.286 37.953 38.460 -0.369 0.000 0.981 133 Y HN 0.060 nan 8.280 nan 0.000 0.507 134 W N -1.302 120.140 121.300 0.237 0.000 2.476 134 W HA -0.087 4.571 4.660 -0.004 0.000 0.281 134 W C 2.237 178.804 176.519 0.080 0.000 1.230 134 W CA 0.843 58.266 57.345 0.129 0.000 1.287 134 W CB -0.929 28.674 29.460 0.238 0.000 1.108 134 W HN 0.288 nan 8.180 nan 0.000 0.567 135 W N 1.348 122.752 121.300 0.173 0.000 2.318 135 W HA -0.312 4.345 4.660 -0.005 0.000 0.313 135 W C 2.335 178.837 176.519 -0.028 0.000 1.221 135 W CA 3.290 60.688 57.345 0.090 0.000 1.266 135 W CB -0.709 28.823 29.460 0.120 0.000 1.150 135 W HN -0.141 nan 8.180 nan 0.000 0.496 136 A N 0.680 123.551 122.820 0.085 0.000 1.902 136 A HA -0.070 4.248 4.320 -0.005 0.000 0.217 136 A C 2.096 179.437 177.584 -0.405 0.000 1.181 136 A CA 2.616 54.516 52.037 -0.228 0.000 0.623 136 A CB -1.581 17.411 19.000 -0.014 0.000 0.818 136 A HN 0.497 nan 8.150 nan 0.000 0.443 137 A N -0.358 122.217 122.820 -0.407 0.000 1.902 137 A HA -0.198 4.119 4.320 -0.005 0.000 0.217 137 A C 2.028 179.496 177.584 -0.193 0.000 1.181 137 A CA 1.869 53.691 52.037 -0.359 0.000 0.623 137 A CB -0.561 18.180 19.000 -0.432 0.000 0.818 137 A HN 0.675 nan 8.150 nan 0.000 0.443 138 E N -0.801 119.320 120.200 -0.132 0.000 2.110 138 E HA -0.227 4.120 4.350 -0.005 0.000 0.193 138 E C 2.124 178.522 176.600 -0.337 0.000 0.988 138 E CA 1.148 57.515 56.400 -0.054 0.000 0.804 138 E CB -0.091 29.614 29.700 0.009 0.000 0.745 138 E HN 0.555 nan 8.360 nan 0.000 0.458 139 Q N 0.091 119.450 119.800 -0.735 0.000 2.084 139 Q HA -0.185 4.152 4.340 -0.005 0.000 0.202 139 Q C 2.131 177.609 176.000 -0.870 0.000 0.978 139 Q CA 1.295 56.431 55.803 -1.112 0.000 0.844 139 Q CB -0.396 27.089 28.738 -2.089 0.000 0.898 139 Q HN 0.440 nan 8.270 nan 0.000 0.426 140 M N -0.115 119.132 119.600 -0.587 0.000 2.229 140 M HA -0.093 4.384 4.480 -0.005 0.000 0.264 140 M C 1.408 177.584 176.300 -0.207 0.000 1.063 140 M CA 1.320 56.450 55.300 -0.283 0.000 1.114 140 M CB -0.196 32.306 32.600 -0.162 0.000 1.387 140 M HN 0.159 nan 8.290 nan 0.000 0.420 141 L N 0.099 121.255 121.223 -0.112 0.000 2.592 141 L HA 0.081 4.418 4.340 -0.005 0.000 0.227 141 L C 0.023 176.956 176.870 0.104 0.000 1.127 141 L CA 0.085 54.976 54.840 0.085 0.000 0.884 141 L CB 0.129 42.331 42.059 0.238 0.000 1.065 141 L HN 0.090 nan 8.230 nan 0.000 0.457 142 T N -0.209 114.287 114.554 -0.096 0.000 3.029 142 T HA 0.177 4.524 4.350 -0.005 0.000 0.346 142 T C -0.654 173.971 174.700 -0.126 0.000 1.211 142 T CA -0.476 61.560 62.100 -0.108 0.000 1.009 142 T CB -0.046 68.692 68.868 -0.217 0.000 1.084 142 T HN 0.022 nan 8.240 nan 0.000 0.536 143 W N 4.187 125.423 121.300 -0.107 0.000 2.170 143 W HA 0.249 4.906 4.660 -0.005 0.000 0.336 143 W C -0.950 175.529 176.519 -0.067 0.000 1.283 143 W CA -1.724 55.580 57.345 -0.069 0.000 1.224 143 W CB 0.194 29.619 29.460 -0.058 0.000 1.132 143 W HN 0.411 nan 8.180 nan 0.000 0.571 144 P HA -0.164 nan 4.420 nan 0.000 0.217 144 P C 0.131 177.471 177.300 0.066 0.000 1.151 144 P CA 1.421 64.555 63.100 0.056 0.000 0.828 144 P CB 0.178 31.910 31.700 0.053 0.000 0.788 145 D N 0.723 121.186 120.400 0.105 0.000 2.339 145 D HA 0.078 4.715 4.640 -0.005 0.000 0.241 145 D C -1.353 174.972 176.300 0.042 0.000 1.183 145 D CA -2.536 51.501 54.000 0.062 0.000 0.859 145 D CB 1.051 41.889 40.800 0.062 0.000 1.067 145 D HN 0.008 nan 8.370 nan 0.000 0.484 146 P HA -0.105 nan 4.420 nan 0.000 0.221 146 P C 0.205 177.495 177.300 -0.018 0.000 1.145 146 P CA 0.859 63.951 63.100 -0.014 0.000 0.795 146 P CB 0.494 32.178 31.700 -0.027 0.000 0.775 147 D N -0.325 120.070 120.400 -0.009 0.000 2.339 147 D HA 0.061 4.698 4.640 -0.005 0.000 0.217 147 D C 0.519 176.805 176.300 -0.023 0.000 1.050 147 D CA 0.430 54.420 54.000 -0.016 0.000 0.856 147 D CB 0.368 41.161 40.800 -0.011 0.000 0.922 147 D HN 0.308 nan 8.370 nan 0.000 0.518 148 K N 1.597 121.984 120.400 -0.022 0.000 3.029 148 K HA 0.249 4.566 4.320 -0.005 0.000 0.169 148 K C -2.690 173.850 176.600 -0.100 0.000 1.090 148 K CA -1.344 54.905 56.287 -0.064 0.000 0.883 148 K CB 2.245 34.720 32.500 -0.042 0.000 1.080 148 K HN -0.039 nan 8.250 nan 0.000 0.613 149 P HA 0.049 nan 4.420 nan 0.000 0.277 149 P C -0.263 176.794 177.300 -0.406 0.000 1.276 149 P CA -0.520 62.512 63.100 -0.113 0.000 0.788 149 P CB 0.463 32.120 31.700 -0.072 0.000 1.114 150 A N 1.424 123.979 122.820 -0.442 0.000 2.603 150 A HA -0.029 4.288 4.320 -0.005 0.000 0.235 150 A C 0.852 178.190 177.584 -0.409 0.000 1.035 150 A CA 0.551 52.222 52.037 -0.610 0.000 0.755 150 A CB -1.001 17.957 19.000 -0.070 0.000 0.954 150 A HN 0.738 nan 8.150 nan 0.000 0.511 151 N N 0.715 119.143 118.700 -0.454 0.000 2.170 151 N HA 0.281 5.018 4.740 -0.005 0.000 0.222 151 N C -0.345 175.040 175.510 -0.208 0.000 1.218 151 N CA 0.019 52.922 53.050 -0.245 0.000 0.889 151 N CB 0.267 38.691 38.487 -0.104 0.000 1.083 151 N HN 0.577 nan 8.380 nan 0.000 0.520 152 M N 0.183 119.611 119.600 -0.287 0.000 2.622 152 M HA 0.475 4.952 4.480 -0.005 0.000 0.276 152 M C -1.597 174.561 176.300 -0.237 0.000 1.265 152 M CA -0.657 54.491 55.300 -0.254 0.000 0.850 152 M CB 2.894 35.351 32.600 -0.239 0.000 1.720 152 M HN -0.175 nan 8.290 nan 0.000 0.465 153 I N 1.648 122.071 120.570 -0.244 0.000 2.608 153 I HA 0.559 4.726 4.170 -0.005 0.000 0.295 153 I C -1.461 174.550 176.117 -0.177 0.000 1.049 153 I CA -0.797 60.383 61.300 -0.201 0.000 1.063 153 I CB 2.581 40.465 38.000 -0.194 0.000 1.248 153 I HN 0.526 nan 8.210 nan 0.000 0.424 154 L N 5.310 126.407 121.223 -0.210 0.000 2.372 154 L HA 0.570 4.907 4.340 -0.005 0.000 0.274 154 L C -1.630 175.106 176.870 -0.223 0.000 0.988 154 L CA -0.217 54.516 54.840 -0.177 0.000 0.833 154 L CB 1.186 43.151 42.059 -0.156 0.000 1.236 154 L HN 0.494 nan 8.230 nan 0.000 0.410 155 D N 2.660 122.982 120.400 -0.129 0.000 2.575 155 D HA 0.373 5.010 4.640 -0.005 0.000 0.236 155 D C -1.640 174.605 176.300 -0.092 0.000 1.075 155 D CA -0.070 53.857 54.000 -0.122 0.000 0.860 155 D CB 2.497 43.260 40.800 -0.062 0.000 1.475 155 D HN 0.464 nan 8.370 nan 0.000 0.474 156 D N 1.060 121.389 120.400 -0.119 0.000 2.421 156 D HA 0.470 5.107 4.640 -0.005 0.000 0.254 156 D C 0.707 176.837 176.300 -0.284 0.000 1.238 156 D CA -0.183 53.733 54.000 -0.139 0.000 0.919 156 D CB 0.375 41.129 40.800 -0.077 0.000 1.152 156 D HN 0.554 nan 8.370 nan 0.000 0.552 157 G N 2.136 110.676 108.800 -0.433 0.000 2.218 157 G HA2 -0.039 3.918 3.960 -0.005 0.000 0.216 157 G HA3 -0.039 3.918 3.960 -0.005 0.000 0.216 157 G C 1.106 175.923 174.900 -0.139 0.000 0.994 157 G CA 0.454 45.109 45.100 -0.742 0.000 0.637 157 G HN 1.621 nan 8.290 nan 0.000 0.505 158 G N -0.281 108.503 108.800 -0.026 0.000 2.179 158 G HA2 -0.280 3.677 3.960 -0.005 0.000 0.260 158 G HA3 -0.280 3.677 3.960 -0.005 0.000 0.260 158 G C 0.750 175.782 174.900 0.219 0.000 0.977 158 G CA 1.129 46.296 45.100 0.112 0.000 0.641 158 G HN 0.644 nan 8.290 nan 0.000 0.533 159 D N 0.503 121.055 120.400 0.253 0.000 2.144 159 D HA 0.128 4.765 4.640 -0.005 0.000 0.200 159 D C 2.681 179.173 176.300 0.320 0.000 0.978 159 D CA 1.689 55.920 54.000 0.384 0.000 0.833 159 D CB -0.519 40.493 40.800 0.355 0.000 0.961 159 D HN 0.681 nan 8.370 nan 0.000 0.470 160 A N 0.146 123.051 122.820 0.141 0.000 1.877 160 A HA -0.162 4.155 4.320 -0.005 0.000 0.216 160 A C 2.353 180.014 177.584 0.128 0.000 1.186 160 A CA 2.119 54.209 52.037 0.089 0.000 0.620 160 A CB -0.926 18.056 19.000 -0.030 0.000 0.822 160 A HN 0.218 nan 8.150 nan 0.000 0.443 161 T N -0.341 114.294 114.554 0.135 0.000 2.788 161 T HA -0.155 4.192 4.350 -0.005 0.000 0.268 161 T C 1.930 176.692 174.700 0.103 0.000 1.044 161 T CA 1.643 63.830 62.100 0.146 0.000 1.139 161 T CB -0.271 68.692 68.868 0.158 0.000 0.867 161 T HN 0.507 nan 8.240 nan 0.000 0.454 162 M N 0.416 120.151 119.600 0.225 0.000 2.175 162 M HA -0.015 4.462 4.480 -0.005 0.000 0.264 162 M C 2.107 178.542 176.300 0.226 0.000 1.063 162 M CA 1.295 56.772 55.300 0.294 0.000 1.119 162 M CB -0.184 32.596 32.600 0.300 0.000 1.377 162 M HN 0.198 nan 8.290 nan 0.000 0.415 163 L N 0.105 121.471 121.223 0.237 0.000 2.017 163 L HA -0.138 4.199 4.340 -0.005 0.000 0.208 163 L C 2.125 178.714 176.870 -0.469 0.000 1.073 163 L CA 1.637 56.460 54.840 -0.029 0.000 0.745 163 L CB -0.775 41.267 42.059 -0.028 0.000 0.894 163 L HN 0.161 nan 8.230 nan 0.000 0.432 164 V N -0.350 119.448 119.914 -0.194 0.000 2.261 164 V HA -0.314 3.803 4.120 -0.005 0.000 0.246 164 V C 2.523 178.581 176.094 -0.061 0.000 1.047 164 V CA 2.167 64.463 62.300 -0.006 0.000 1.015 164 V CB -0.610 31.349 31.823 0.226 0.000 0.642 164 V HN 0.424 nan 8.190 nan 0.000 0.446 165 L N -0.811 120.325 121.223 -0.146 0.000 2.027 165 L HA -0.099 4.238 4.340 -0.005 0.000 0.206 165 L C 2.883 179.613 176.870 -0.234 0.000 1.074 165 L CA 1.322 55.988 54.840 -0.291 0.000 0.745 165 L CB -0.707 40.900 42.059 -0.754 0.000 0.898 165 L HN 0.215 nan 8.230 nan 0.000 0.433 166 R N 0.463 120.865 120.500 -0.163 0.000 2.081 166 R HA -0.090 4.247 4.340 -0.005 0.000 0.235 166 R C 2.295 178.210 176.300 -0.642 0.000 1.131 166 R CA 1.432 57.338 56.100 -0.324 0.000 0.960 166 R CB -1.191 29.124 30.300 0.024 0.000 0.856 166 R HN 0.430 nan 8.270 nan 0.000 0.436 167 G N 1.150 109.650 108.800 -0.500 0.000 2.418 167 G HA2 -0.300 3.657 3.960 -0.005 0.000 0.217 167 G HA3 -0.300 3.657 3.960 -0.005 0.000 0.217 167 G C 1.540 176.396 174.900 -0.072 0.000 1.158 167 G CA 0.849 45.657 45.100 -0.487 0.000 0.771 167 G HN 0.296 nan 8.290 nan 0.000 0.545 168 M N -0.078 119.510 119.600 -0.020 0.000 2.099 168 M HA -0.052 4.425 4.480 -0.005 0.000 0.262 168 M C 2.630 178.889 176.300 -0.069 0.000 1.067 168 M CA 2.134 57.457 55.300 0.039 0.000 1.124 168 M CB -0.254 32.367 32.600 0.036 0.000 1.353 168 M HN 0.355 nan 8.290 nan 0.000 0.410 169 Q N -0.530 119.152 119.800 -0.196 0.000 2.096 169 Q HA -0.245 4.092 4.340 -0.005 0.000 0.208 169 Q C 1.718 177.620 176.000 -0.164 0.000 0.993 169 Q CA 2.401 58.075 55.803 -0.215 0.000 0.862 169 Q CB -0.321 28.213 28.738 -0.341 0.000 0.915 169 Q HN 0.688 nan 8.270 nan 0.000 0.416 170 Y N 0.798 121.033 120.300 -0.108 0.000 2.242 170 Y HA -0.105 4.442 4.550 -0.005 0.000 0.291 170 Y C 2.090 177.762 175.900 -0.380 0.000 1.137 170 Y CA 1.202 59.162 58.100 -0.233 0.000 1.181 170 Y CB -0.494 37.786 38.460 -0.299 0.000 0.989 170 Y HN 0.255 nan 8.280 nan 0.000 0.527 171 E N 0.407 120.520 120.200 -0.146 0.000 2.085 171 E HA -0.214 4.133 4.350 -0.005 0.000 0.194 171 E C 2.022 178.625 176.600 0.005 0.000 0.994 171 E CA 1.442 57.774 56.400 -0.114 0.000 0.801 171 E CB -0.194 29.598 29.700 0.154 0.000 0.743 171 E HN 0.445 nan 8.360 nan 0.000 0.453 172 K N 0.405 120.814 120.400 0.015 0.000 2.097 172 K HA -0.058 4.259 4.320 -0.005 0.000 0.205 172 K C 2.085 178.705 176.600 0.034 0.000 1.050 172 K CA 1.030 57.339 56.287 0.035 0.000 0.938 172 K CB -0.050 32.463 32.500 0.021 0.000 0.718 172 K HN 0.046 nan 8.250 nan 0.000 0.442 173 A N 0.212 123.043 122.820 0.018 0.000 2.119 173 A HA 0.074 4.391 4.320 -0.005 0.000 0.217 173 A C 1.578 179.176 177.584 0.024 0.000 1.153 173 A CA 1.209 53.264 52.037 0.030 0.000 0.692 173 A CB -0.488 18.547 19.000 0.058 0.000 0.799 173 A HN 0.451 nan 8.150 nan 0.000 0.458 174 G N -2.444 106.355 108.800 -0.001 0.000 2.159 174 G HA2 -0.074 3.883 3.960 -0.005 0.000 0.256 174 G HA3 -0.074 3.883 3.960 -0.005 0.000 0.256 174 G C 0.166 175.120 174.900 0.089 0.000 0.977 174 G CA 0.505 45.681 45.100 0.127 0.000 0.652 174 G HN 1.604 nan 8.290 nan 0.000 0.531 175 V N -0.487 119.331 119.914 -0.160 0.000 3.000 175 V HA 0.574 4.691 4.120 -0.005 0.000 0.300 175 V C -0.562 175.346 176.094 -0.311 0.000 1.251 175 V CA -0.503 61.715 62.300 -0.136 0.000 0.972 175 V CB 2.325 34.138 31.823 -0.016 0.000 1.065 175 V HN 0.602 nan 8.190 nan 0.000 0.431 176 V N 8.343 128.047 119.914 -0.350 0.000 2.385 176 V HA 0.432 4.549 4.120 -0.005 0.000 0.269 176 V C -1.892 173.935 176.094 -0.447 0.000 1.043 176 V CA -1.246 60.701 62.300 -0.588 0.000 0.906 176 V CB 1.372 32.910 31.823 -0.475 0.000 0.995 176 V HN 0.839 nan 8.190 nan 0.000 0.467 177 P HA 0.268 nan 4.420 nan 0.000 0.272 177 P C -2.549 174.636 177.300 -0.191 0.000 1.230 177 P CA -1.407 61.550 63.100 -0.239 0.000 0.788 177 P CB -0.072 31.540 31.700 -0.147 0.000 0.949 178 P HA 0.117 nan 4.420 nan 0.000 0.272 178 P C -0.481 176.805 177.300 -0.023 0.000 1.240 178 P CA -0.114 62.944 63.100 -0.069 0.000 0.791 178 P CB 0.421 32.102 31.700 -0.032 0.000 0.978 179 A N 1.273 124.087 122.820 -0.010 0.000 2.304 179 A HA 0.249 4.566 4.320 -0.005 0.000 0.271 179 A C 0.299 177.930 177.584 0.077 0.000 1.091 179 A CA -0.493 51.595 52.037 0.085 0.000 0.812 179 A CB -0.131 18.908 19.000 0.066 0.000 1.056 179 A HN 0.562 nan 8.150 nan 0.000 0.489 180 E N 0.135 120.398 120.200 0.105 0.000 2.349 180 E HA 0.086 4.433 4.350 -0.005 0.000 0.265 180 E C 0.939 177.573 176.600 0.057 0.000 1.064 180 E CA 0.095 56.532 56.400 0.061 0.000 0.886 180 E CB 0.761 30.488 29.700 0.045 0.000 1.036 180 E HN 0.803 nan 8.360 nan 0.000 0.413 181 E N 2.583 122.804 120.200 0.036 0.000 2.118 181 E HA -0.267 4.080 4.350 -0.005 0.000 0.195 181 E C 0.885 177.505 176.600 0.033 0.000 0.992 181 E CA 1.506 57.925 56.400 0.032 0.000 0.804 181 E CB -0.063 29.649 29.700 0.021 0.000 0.741 181 E HN 0.604 nan 8.360 nan 0.000 0.458 182 D N 1.081 121.496 120.400 0.025 0.000 2.349 182 D HA -0.045 4.592 4.640 -0.005 0.000 0.224 182 D C -0.182 176.130 176.300 0.020 0.000 1.029 182 D CA -0.115 53.895 54.000 0.017 0.000 0.879 182 D CB -0.243 40.558 40.800 0.002 0.000 0.906 182 D HN -0.063 nan 8.370 nan 0.000 0.528 183 D N 2.500 122.930 120.400 0.049 0.000 2.399 183 D HA 0.127 4.764 4.640 -0.005 0.000 0.241 183 D C -1.918 174.437 176.300 0.091 0.000 1.133 183 D CA -1.070 52.979 54.000 0.080 0.000 0.890 183 D CB 1.010 41.942 40.800 0.220 0.000 1.201 183 D HN 0.138 nan 8.370 nan 0.000 0.432 184 P HA 0.024 nan 4.420 nan 0.000 0.268 184 P C -0.028 177.348 177.300 0.127 0.000 1.208 184 P CA -0.199 62.950 63.100 0.081 0.000 0.777 184 P CB 0.584 32.313 31.700 0.048 0.000 0.875 185 A N 1.927 124.802 122.820 0.093 0.000 1.933 185 A HA -0.222 4.095 4.320 -0.005 0.000 0.218 185 A C 2.197 179.852 177.584 0.118 0.000 1.175 185 A CA 1.925 54.019 52.037 0.095 0.000 0.628 185 A CB -1.168 17.881 19.000 0.081 0.000 0.814 185 A HN 0.697 nan 8.150 nan 0.000 0.444 186 E N -1.257 119.026 120.200 0.137 0.000 2.107 186 E HA -0.186 4.161 4.350 -0.005 0.000 0.191 186 E C 1.885 178.586 176.600 0.168 0.000 0.982 186 E CA 0.814 57.325 56.400 0.185 0.000 0.809 186 E CB -0.301 29.512 29.700 0.188 0.000 0.756 186 E HN 0.801 nan 8.360 nan 0.000 0.459 187 W N 1.877 123.159 121.300 -0.031 0.000 2.338 187 W HA -0.227 4.430 4.660 -0.005 0.000 0.304 187 W C 1.577 178.097 176.519 0.002 0.000 1.212 187 W CA 1.618 58.935 57.345 -0.046 0.000 1.264 187 W CB 0.026 29.445 29.460 -0.069 0.000 1.142 187 W HN 0.041 nan 8.180 nan 0.000 0.512 188 K N -0.078 120.327 120.400 0.007 0.000 2.063 188 K HA -0.188 4.129 4.320 -0.005 0.000 0.208 188 K C 1.757 178.271 176.600 -0.142 0.000 1.048 188 K CA 1.824 58.055 56.287 -0.094 0.000 0.928 188 K CB -0.811 31.689 32.500 0.001 0.000 0.713 188 K HN 0.038 nan 8.250 nan 0.000 0.442 189 V N 1.298 121.173 119.914 -0.065 0.000 2.295 189 V HA -0.243 3.874 4.120 -0.005 0.000 0.246 189 V C 2.017 177.972 176.094 -0.233 0.000 1.049 189 V CA 1.698 63.969 62.300 -0.049 0.000 1.024 189 V CB -0.545 31.359 31.823 0.135 0.000 0.648 189 V HN 0.209 nan 8.190 nan 0.000 0.447 190 F N 0.555 120.112 119.950 -0.655 0.000 2.046 190 F HA -0.205 4.319 4.527 -0.005 0.000 0.297 190 F C 2.118 177.478 175.800 -0.733 0.000 1.123 190 F CA 1.825 59.210 58.000 -1.024 0.000 1.199 190 F CB -0.368 37.897 39.000 -1.226 0.000 0.972 190 F HN 0.004 nan 8.300 nan 0.000 0.474 191 L N 0.172 120.958 121.223 -0.729 0.000 2.079 191 L HA -0.276 4.061 4.340 -0.005 0.000 0.210 191 L C 2.222 178.831 176.870 -0.436 0.000 1.081 191 L CA 1.323 55.760 54.840 -0.671 0.000 0.752 191 L CB -0.954 40.716 42.059 -0.648 0.000 0.896 191 L HN 0.216 nan 8.230 nan 0.000 0.433 192 N N 0.313 118.826 118.700 -0.312 0.000 2.120 192 N HA -0.205 4.532 4.740 -0.005 0.000 0.188 192 N C 1.865 177.287 175.510 -0.147 0.000 1.024 192 N CA 1.110 54.055 53.050 -0.175 0.000 0.852 192 N CB -0.382 38.049 38.487 -0.093 0.000 1.003 192 N HN 0.315 nan 8.380 nan 0.000 0.424 193 L N 0.553 121.660 121.223 -0.193 0.000 2.012 193 L HA -0.128 4.209 4.340 -0.005 0.000 0.210 193 L C 1.913 178.716 176.870 -0.112 0.000 1.073 193 L CA 1.250 56.020 54.840 -0.117 0.000 0.748 193 L CB -0.210 41.766 42.059 -0.139 0.000 0.891 193 L HN 0.136 nan 8.230 nan 0.000 0.431 194 L N -0.592 120.463 121.223 -0.280 0.000 2.109 194 L HA -0.180 4.157 4.340 -0.005 0.000 0.207 194 L C 2.812 179.684 176.870 0.003 0.000 1.086 194 L CA 1.056 55.801 54.840 -0.158 0.000 0.760 194 L CB -0.419 41.425 42.059 -0.359 0.000 0.910 194 L HN 0.295 nan 8.230 nan 0.000 0.437 195 R N -0.484 119.964 120.500 -0.087 0.000 2.073 195 R HA -0.122 4.215 4.340 -0.005 0.000 0.229 195 R C 2.252 178.594 176.300 0.070 0.000 1.120 195 R CA 1.803 57.898 56.100 -0.008 0.000 0.967 195 R CB -0.122 30.126 30.300 -0.087 0.000 0.862 195 R HN 0.209 nan 8.270 nan 0.000 0.436 196 T N 0.398 114.969 114.554 0.030 0.000 2.708 196 T HA -0.154 4.194 4.350 -0.005 0.000 0.266 196 T C 1.697 176.441 174.700 0.073 0.000 1.037 196 T CA 1.609 63.734 62.100 0.043 0.000 1.146 196 T CB -0.241 68.647 68.868 0.033 0.000 0.865 196 T HN 0.190 nan 8.240 nan 0.000 0.435 197 R N 0.816 121.382 120.500 0.111 0.000 2.096 197 R HA 0.024 4.361 4.340 -0.005 0.000 0.235 197 R C 1.874 178.261 176.300 0.144 0.000 1.127 197 R CA 1.234 57.409 56.100 0.124 0.000 0.968 197 R CB -1.098 29.321 30.300 0.197 0.000 0.861 197 R HN 0.381 nan 8.270 nan 0.000 0.440 198 F N 1.728 121.708 119.950 0.050 0.000 2.451 198 F HA 0.000 4.524 4.527 -0.005 0.000 0.299 198 F C 1.336 177.143 175.800 0.012 0.000 1.101 198 F CA 1.255 59.281 58.000 0.043 0.000 1.436 198 F CB -0.015 39.020 39.000 0.058 0.000 1.074 198 F HN 0.185 nan 8.300 nan 0.000 0.553 199 E N -0.814 119.362 120.200 -0.041 0.000 2.153 199 E HA -0.183 4.164 4.350 -0.005 0.000 0.194 199 E C 1.829 178.337 176.600 -0.154 0.000 0.988 199 E CA 1.800 58.126 56.400 -0.123 0.000 0.811 199 E CB -0.193 29.483 29.700 -0.040 0.000 0.746 199 E HN 0.506 nan 8.360 nan 0.000 0.466 200 T N -2.841 111.644 114.554 -0.116 0.000 2.985 200 T HA 0.074 4.421 4.350 -0.005 0.000 0.254 200 T C 0.190 174.819 174.700 -0.118 0.000 1.021 200 T CA -0.325 61.713 62.100 -0.103 0.000 0.957 200 T CB 0.615 69.446 68.868 -0.061 0.000 1.047 200 T HN -0.151 nan 8.240 nan 0.000 0.511 201 D N 0.530 120.852 120.400 -0.131 0.000 2.616 201 D HA 0.306 4.943 4.640 -0.005 0.000 0.238 201 D C 0.305 176.558 176.300 -0.077 0.000 1.354 201 D CA -0.443 53.492 54.000 -0.108 0.000 0.970 201 D CB 1.748 42.485 40.800 -0.105 0.000 1.369 201 D HN -0.171 nan 8.370 nan 0.000 0.585 202 K N 1.530 121.872 120.400 -0.097 0.000 2.400 202 K HA 0.061 4.379 4.320 -0.005 0.000 0.194 202 K C 0.236 176.967 176.600 0.217 0.000 1.033 202 K CA 0.484 56.769 56.287 -0.004 0.000 1.021 202 K CB 0.709 33.145 32.500 -0.107 0.000 0.808 202 K HN 0.435 nan 8.250 nan 0.000 0.505 203 D N -0.739 119.712 120.400 0.086 0.000 2.636 203 D HA 0.015 4.652 4.640 -0.005 0.000 0.270 203 D C 1.047 177.335 176.300 -0.019 0.000 1.430 203 D CA -0.301 53.746 54.000 0.078 0.000 0.796 203 D CB 0.123 40.957 40.800 0.056 0.000 1.117 203 D HN -0.120 nan 8.370 nan 0.000 0.480 204 K N 0.428 120.752 120.400 -0.126 0.000 2.001 204 K HA -0.199 4.118 4.320 -0.005 0.000 0.214 204 K C 0.922 177.296 176.600 -0.376 0.000 1.050 204 K CA 1.871 57.936 56.287 -0.371 0.000 0.934 204 K CB -0.210 31.877 32.500 -0.690 0.000 0.718 204 K HN 0.255 nan 8.250 nan 0.000 0.443 205 W N 0.635 121.959 121.300 0.040 0.000 2.436 205 W HA -0.040 4.617 4.660 -0.005 0.000 0.284 205 W C 2.339 178.874 176.519 0.027 0.000 1.225 205 W CA 0.867 58.227 57.345 0.025 0.000 1.271 205 W CB -0.430 29.031 29.460 0.003 0.000 1.114 205 W HN 0.120 nan 8.180 nan 0.000 0.559 206 T N 0.604 115.278 114.554 0.200 0.000 2.746 206 T HA -0.195 4.152 4.350 -0.005 0.000 0.267 206 T C 1.584 176.336 174.700 0.087 0.000 1.039 206 T CA 1.545 63.721 62.100 0.125 0.000 1.142 206 T CB -0.213 68.712 68.868 0.095 0.000 0.866 206 T HN 0.128 nan 8.240 nan 0.000 0.444 207 K N 0.452 120.878 120.400 0.043 0.000 2.057 207 K HA 0.104 4.421 4.320 -0.005 0.000 0.206 207 K C 2.230 178.844 176.600 0.022 0.000 1.050 207 K CA 0.935 57.230 56.287 0.014 0.000 0.935 207 K CB -0.252 32.231 32.500 -0.028 0.000 0.715 207 K HN 0.302 nan 8.250 nan 0.000 0.439 208 I N 1.085 121.674 120.570 0.031 0.000 2.163 208 I HA -0.310 3.857 4.170 -0.005 0.000 0.243 208 I C 2.494 178.680 176.117 0.114 0.000 1.085 208 I CA 1.202 62.541 61.300 0.065 0.000 1.347 208 I CB -0.436 37.639 38.000 0.126 0.000 1.044 208 I HN 0.164 nan 8.210 nan 0.000 0.408 209 A N 0.613 123.550 122.820 0.196 0.000 1.908 209 A HA -0.297 4.020 4.320 -0.005 0.000 0.218 209 A C 2.220 179.948 177.584 0.240 0.000 1.181 209 A CA 2.273 54.486 52.037 0.292 0.000 0.627 209 A CB -0.628 18.511 19.000 0.231 0.000 0.818 209 A HN 0.469 nan 8.150 nan 0.000 0.445 210 E N -0.039 120.241 120.200 0.132 0.000 2.110 210 E HA -0.134 4.213 4.350 -0.005 0.000 0.193 210 E C 2.100 178.735 176.600 0.059 0.000 0.988 210 E CA 1.651 58.106 56.400 0.092 0.000 0.804 210 E CB -0.375 29.359 29.700 0.055 0.000 0.745 210 E HN 0.474 nan 8.360 nan 0.000 0.458 211 S N -0.915 114.800 115.700 0.025 0.000 2.414 211 S HA 0.058 4.525 4.470 -0.005 0.000 0.227 211 S C 0.459 175.028 174.600 -0.052 0.000 1.022 211 S CA 0.277 58.465 58.200 -0.020 0.000 0.958 211 S CB -0.054 63.113 63.200 -0.055 0.000 0.797 211 S HN 0.108 nan 8.310 nan 0.000 0.493 212 V N 4.014 123.871 119.914 -0.095 0.000 2.458 212 V HA 0.063 4.180 4.120 -0.005 0.000 0.287 212 V C 1.065 177.033 176.094 -0.209 0.000 1.009 212 V CA 0.291 62.424 62.300 -0.279 0.000 1.091 212 V CB 0.802 32.234 31.823 -0.652 0.000 0.960 212 V HN 0.378 nan 8.190 nan 0.000 0.476 213 K N 3.631 123.963 120.400 -0.114 0.000 2.365 213 K HA 0.244 4.561 4.320 -0.005 0.000 0.197 213 K C 0.764 177.331 176.600 -0.055 0.000 1.042 213 K CA 0.755 57.029 56.287 -0.021 0.000 0.987 213 K CB 0.547 33.092 32.500 0.076 0.000 0.779 213 K HN 0.857 nan 8.250 nan 0.000 0.484 214 G N -0.086 108.590 108.800 -0.206 0.000 2.368 214 G HA2 0.297 4.254 3.960 -0.005 0.000 0.293 214 G HA3 0.297 4.254 3.960 -0.005 0.000 0.293 214 G C -2.005 172.737 174.900 -0.263 0.000 1.467 214 G CA -0.578 44.435 45.100 -0.146 0.000 0.804 214 G HN -0.076 nan 8.290 nan 0.000 0.535 215 V N 0.244 120.100 119.914 -0.096 0.000 2.735 215 V HA 0.890 5.008 4.120 -0.005 0.000 0.310 215 V C 0.016 176.096 176.094 -0.025 0.000 1.061 215 V CA 0.178 62.433 62.300 -0.075 0.000 0.913 215 V CB 2.165 34.022 31.823 0.057 0.000 1.005 215 V HN 1.558 nan 8.190 nan 0.000 0.428 216 T N 2.453 116.979 114.554 -0.047 0.000 2.794 216 T HA 0.750 5.098 4.350 -0.005 0.000 0.280 216 T C -0.698 173.995 174.700 -0.012 0.000 0.987 216 T CA -0.550 61.538 62.100 -0.020 0.000 0.993 216 T CB 1.599 70.451 68.868 -0.027 0.000 0.939 216 T HN 0.789 nan 8.240 nan 0.000 0.449 217 E N 1.165 121.366 120.200 0.002 0.000 2.210 217 E HA 0.301 4.648 4.350 -0.005 0.000 0.266 217 E C 0.368 176.964 176.600 -0.006 0.000 0.883 217 E CA -0.670 55.721 56.400 -0.014 0.000 0.761 217 E CB 1.794 31.479 29.700 -0.025 0.000 1.156 217 E HN 0.706 nan 8.360 nan 0.000 0.412 218 E N 2.597 122.792 120.200 -0.008 0.000 2.415 218 E HA 0.065 4.412 4.350 -0.005 0.000 0.197 218 E C -0.367 176.237 176.600 0.006 0.000 1.007 218 E CA 0.405 56.829 56.400 0.040 0.000 0.890 218 E CB 0.684 30.454 29.700 0.116 0.000 0.891 218 E HN 0.488 nan 8.360 nan 0.000 0.496 219 T N -1.364 113.150 114.554 -0.065 0.000 2.906 219 T HA 0.231 4.578 4.350 -0.005 0.000 0.295 219 T C 0.852 175.487 174.700 -0.109 0.000 1.075 219 T CA -0.266 61.784 62.100 -0.083 0.000 1.005 219 T CB 1.728 70.516 68.868 -0.132 0.000 1.136 219 T HN -0.117 nan 8.240 nan 0.000 0.498 220 T N 1.871 116.384 114.554 -0.070 0.000 2.665 220 T HA -0.142 4.205 4.350 -0.005 0.000 0.268 220 T C 1.973 176.624 174.700 -0.081 0.000 1.035 220 T CA 2.321 64.389 62.100 -0.054 0.000 1.151 220 T CB -0.662 68.196 68.868 -0.016 0.000 0.862 220 T HN 0.711 nan 8.240 nan 0.000 0.438 221 T N 1.109 115.598 114.554 -0.108 0.000 2.746 221 T HA -0.032 4.315 4.350 -0.005 0.000 0.267 221 T C 2.291 176.916 174.700 -0.125 0.000 1.039 221 T CA 1.355 63.398 62.100 -0.095 0.000 1.142 221 T CB -0.877 67.908 68.868 -0.138 0.000 0.866 221 T HN 0.568 nan 8.240 nan 0.000 0.444 222 G N 0.728 109.398 108.800 -0.217 0.000 2.408 222 G HA2 -0.143 3.815 3.960 -0.005 0.000 0.217 222 G HA3 -0.143 3.815 3.960 -0.005 0.000 0.217 222 G C 1.678 176.498 174.900 -0.133 0.000 1.150 222 G CA 0.738 45.746 45.100 -0.152 0.000 0.776 222 G HN 0.444 nan 8.290 nan 0.000 0.542 223 V N 0.773 120.570 119.914 -0.194 0.000 2.427 223 V HA -0.103 4.014 4.120 -0.005 0.000 0.248 223 V C 2.642 178.414 176.094 -0.537 0.000 1.051 223 V CA 1.472 63.554 62.300 -0.363 0.000 1.048 223 V CB -0.345 31.277 31.823 -0.334 0.000 0.666 223 V HN 0.370 nan 8.190 nan 0.000 0.456 224 L N 0.578 121.644 121.223 -0.261 0.000 2.042 224 L HA -0.164 4.173 4.340 -0.005 0.000 0.210 224 L C 2.533 179.353 176.870 -0.084 0.000 1.076 224 L CA 1.955 56.738 54.840 -0.095 0.000 0.749 224 L CB -0.681 41.383 42.059 0.009 0.000 0.893 224 L HN 0.171 nan 8.230 nan 0.000 0.432 225 R N -0.836 119.612 120.500 -0.087 0.000 2.096 225 R HA -0.098 4.239 4.340 -0.005 0.000 0.235 225 R C 2.298 178.582 176.300 -0.026 0.000 1.127 225 R CA 1.607 57.652 56.100 -0.093 0.000 0.968 225 R CB -0.472 29.815 30.300 -0.022 0.000 0.861 225 R HN 0.403 nan 8.270 nan 0.000 0.440 226 L N -0.624 120.599 121.223 0.000 0.000 2.046 226 L HA -0.201 4.136 4.340 -0.005 0.000 0.208 226 L C 2.107 179.051 176.870 0.122 0.000 1.077 226 L CA 1.197 56.095 54.840 0.097 0.000 0.747 226 L CB -0.491 41.545 42.059 -0.038 0.000 0.896 226 L HN 0.164 nan 8.230 nan 0.000 0.432 227 Y N 0.397 120.726 120.300 0.048 0.000 2.207 227 Y HA -0.270 4.277 4.550 -0.005 0.000 0.287 227 Y C 2.726 178.621 175.900 -0.009 0.000 1.156 227 Y CA 0.903 59.014 58.100 0.017 0.000 1.182 227 Y CB -0.905 37.555 38.460 -0.001 0.000 0.979 227 Y HN 0.283 nan 8.280 nan 0.000 0.521 228 Q N -1.435 118.418 119.800 0.089 0.000 2.079 228 Q HA -0.148 4.189 4.340 -0.005 0.000 0.200 228 Q C 2.047 178.005 176.000 -0.070 0.000 0.974 228 Q CA 1.371 57.142 55.803 -0.053 0.000 0.840 228 Q CB -0.381 28.249 28.738 -0.179 0.000 0.898 228 Q HN 0.345 nan 8.270 nan 0.000 0.430 229 F N 0.611 120.564 119.950 0.004 0.000 2.134 229 F HA -0.190 4.334 4.527 -0.005 0.000 0.299 229 F C 2.363 178.150 175.800 -0.022 0.000 1.097 229 F CA 1.188 59.172 58.000 -0.028 0.000 1.264 229 F CB -0.787 38.179 39.000 -0.056 0.000 1.001 229 F HN 0.064 nan 8.300 nan 0.000 0.479 230 A N -0.323 122.619 122.820 0.204 0.000 1.930 230 A HA -0.005 4.312 4.320 -0.005 0.000 0.217 230 A C 2.399 180.029 177.584 0.076 0.000 1.175 230 A CA 1.635 53.745 52.037 0.121 0.000 0.627 230 A CB -1.247 17.830 19.000 0.130 0.000 0.815 230 A HN 0.293 nan 8.150 nan 0.000 0.443 231 A N -0.224 122.637 122.820 0.067 0.000 1.930 231 A HA 0.253 4.570 4.320 -0.005 0.000 0.217 231 A C 2.324 179.921 177.584 0.022 0.000 1.175 231 A CA 1.651 53.705 52.037 0.028 0.000 0.627 231 A CB -0.797 18.210 19.000 0.012 0.000 0.815 231 A HN 1.060 nan 8.150 nan 0.000 0.443 232 A N -1.489 121.350 122.820 0.032 0.000 2.209 232 A HA 0.370 4.687 4.320 -0.005 0.000 0.212 232 A C 1.782 179.390 177.584 0.039 0.000 1.158 232 A CA 1.273 53.329 52.037 0.032 0.000 0.742 232 A CB -1.085 17.937 19.000 0.036 0.000 0.790 232 A HN 1.920 nan 8.150 nan 0.000 0.472 233 G N -0.917 107.907 108.800 0.040 0.000 2.160 233 G HA2 -0.208 3.750 3.960 -0.005 0.000 0.244 233 G HA3 -0.208 3.750 3.960 -0.005 0.000 0.244 233 G C 0.068 174.976 174.900 0.013 0.000 1.022 233 G CA 0.466 45.579 45.100 0.022 0.000 0.741 233 G HN 0.434 nan 8.290 nan 0.000 0.508 234 D N -0.872 119.549 120.400 0.036 0.000 2.469 234 D HA 0.157 4.794 4.640 -0.005 0.000 0.213 234 D C 0.939 177.150 176.300 -0.149 0.000 1.135 234 D CA -0.338 53.658 54.000 -0.006 0.000 0.834 234 D CB 0.464 41.345 40.800 0.134 0.000 1.009 234 D HN 0.379 nan 8.370 nan 0.000 0.507 235 L N 1.531 122.693 121.223 -0.102 0.000 2.433 235 L HA 0.299 4.636 4.340 -0.005 0.000 0.284 235 L C 1.113 177.794 176.870 -0.314 0.000 1.120 235 L CA -0.038 54.662 54.840 -0.234 0.000 0.879 235 L CB 0.459 42.482 42.059 -0.059 0.000 1.232 235 L HN -0.078 nan 8.230 nan 0.000 0.454 236 A N 5.389 127.843 122.820 -0.610 0.000 2.178 236 A HA 0.273 4.590 4.320 -0.005 0.000 0.211 236 A C 0.094 177.500 177.584 -0.296 0.000 1.157 236 A CA 0.482 52.253 52.037 -0.443 0.000 0.780 236 A CB -0.505 18.215 19.000 -0.465 0.000 0.828 236 A HN 0.664 nan 8.150 nan 0.000 0.476 237 F N -4.434 115.515 119.950 -0.002 0.000 2.686 237 F HA 0.700 5.224 4.527 -0.005 0.000 0.311 237 F C -3.464 172.366 175.800 0.051 0.000 1.128 237 F CA -4.080 53.933 58.000 0.020 0.000 0.946 237 F CB 0.104 39.104 39.000 0.000 0.000 1.336 237 F HN -0.316 nan 8.300 nan 0.000 0.457 238 P HA 0.445 nan 4.420 nan 0.000 0.270 238 P C -1.124 176.344 177.300 0.280 0.000 1.223 238 P CA 0.007 63.288 63.100 0.302 0.000 0.785 238 P CB 0.838 32.655 31.700 0.195 0.000 0.923 239 A N 2.231 125.216 122.820 0.276 0.000 2.449 239 A HA 0.691 5.008 4.320 -0.005 0.000 0.302 239 A C -0.928 176.779 177.584 0.206 0.000 1.048 239 A CA -0.671 51.484 52.037 0.196 0.000 0.708 239 A CB 0.856 19.965 19.000 0.182 0.000 1.274 239 A HN 0.415 nan 8.150 nan 0.000 0.410 240 I N 2.219 122.850 120.570 0.101 0.000 2.354 240 I HA 0.218 4.385 4.170 -0.005 0.000 0.292 240 I C -0.087 176.083 176.117 0.088 0.000 0.989 240 I CA -0.755 60.618 61.300 0.122 0.000 1.188 240 I CB 1.734 39.766 38.000 0.053 0.000 1.342 240 I HN 0.703 nan 8.210 nan 0.000 0.457 241 N N 6.495 125.259 118.700 0.107 0.000 2.415 241 N HA 0.087 4.824 4.740 -0.005 0.000 0.250 241 N C 0.370 175.921 175.510 0.068 0.000 1.127 241 N CA 0.086 53.170 53.050 0.058 0.000 0.945 241 N CB 1.228 39.762 38.487 0.077 0.000 1.196 241 N HN 0.415 nan 8.380 nan 0.000 0.499 242 V N 3.474 123.418 119.914 0.050 0.000 2.788 242 V HA -0.097 4.020 4.120 -0.005 0.000 0.251 242 V C 2.319 178.444 176.094 0.053 0.000 1.068 242 V CA 0.849 63.183 62.300 0.057 0.000 1.090 242 V CB -0.770 31.092 31.823 0.064 0.000 0.710 242 V HN 0.757 nan 8.190 nan 0.000 0.467 243 N N 0.883 119.605 118.700 0.037 0.000 2.137 243 N HA -0.222 4.515 4.740 -0.005 0.000 0.190 243 N C 0.976 176.512 175.510 0.044 0.000 1.017 243 N CA 1.804 54.873 53.050 0.031 0.000 0.859 243 N CB -0.018 38.472 38.487 0.005 0.000 1.002 243 N HN 0.426 nan 8.380 nan 0.000 0.428 244 D N 0.273 120.708 120.400 0.059 0.000 2.328 244 D HA 0.101 4.739 4.640 -0.005 0.000 0.221 244 D C -0.072 176.277 176.300 0.082 0.000 1.072 244 D CA 0.056 54.103 54.000 0.077 0.000 0.850 244 D CB 0.183 41.047 40.800 0.106 0.000 0.922 244 D HN 0.039 nan 8.370 nan 0.000 0.516 245 S N 0.166 115.908 115.700 0.069 0.000 2.558 245 S HA -0.009 4.458 4.470 -0.005 0.000 0.291 245 S C 1.967 176.597 174.600 0.050 0.000 1.306 245 S CA -0.466 57.767 58.200 0.055 0.000 1.056 245 S CB 1.662 64.882 63.200 0.035 0.000 0.836 245 S HN -0.039 nan 8.310 nan 0.000 0.504 246 V N 3.270 123.200 119.914 0.027 0.000 2.287 246 V HA -0.206 3.911 4.120 -0.005 0.000 0.248 246 V C 2.553 178.714 176.094 0.112 0.000 1.053 246 V CA 2.262 64.556 62.300 -0.011 0.000 1.027 246 V CB -1.547 30.126 31.823 -0.249 0.000 0.646 246 V HN 1.074 nan 8.190 nan 0.000 0.447 247 T N -2.709 111.866 114.554 0.035 0.000 3.163 247 T HA -0.062 4.285 4.350 -0.005 0.000 0.260 247 T C 1.597 176.332 174.700 0.059 0.000 1.156 247 T CA 0.861 62.927 62.100 -0.057 0.000 1.072 247 T CB 0.119 68.819 68.868 -0.279 0.000 0.937 247 T HN 0.339 nan 8.240 nan 0.000 0.528 248 K N 1.840 122.294 120.400 0.091 0.000 2.230 248 K HA 0.098 4.415 4.320 -0.005 0.000 0.219 248 K C 2.655 179.309 176.600 0.090 0.000 1.033 248 K CA 1.329 57.658 56.287 0.070 0.000 0.937 248 K CB -0.545 31.981 32.500 0.044 0.000 1.018 248 K HN 0.402 nan 8.250 nan 0.000 0.463 249 S N 1.785 117.519 115.700 0.057 0.000 2.370 249 S HA -0.081 4.386 4.470 -0.005 0.000 0.226 249 S C 1.612 176.173 174.600 -0.066 0.000 1.033 249 S CA 1.000 59.203 58.200 0.006 0.000 1.011 249 S CB -0.210 62.995 63.200 0.008 0.000 0.852 249 S HN 0.200 nan 8.310 nan 0.000 0.457 250 K N 0.062 120.425 120.400 -0.062 0.000 2.459 250 K HA 0.273 4.590 4.320 -0.005 0.000 0.193 250 K C 0.676 176.872 176.600 -0.674 0.000 1.030 250 K CA 0.338 56.420 56.287 -0.342 0.000 1.026 250 K CB -0.197 32.092 32.500 -0.351 0.000 0.809 250 K HN 0.521 nan 8.250 nan 0.000 0.504 251 F N 0.235 120.087 119.950 -0.163 0.000 2.532 251 F HA 0.039 4.562 4.527 -0.006 0.000 0.276 251 F C 2.182 177.918 175.800 -0.107 0.000 0.911 251 F CA 0.101 58.070 58.000 -0.051 0.000 1.196 251 F CB -0.385 38.650 39.000 0.057 0.000 1.087 251 F HN -0.073 nan 8.300 nan 0.000 0.775 252 D N 0.834 121.291 120.400 0.095 0.000 2.078 252 D HA -0.176 4.461 4.640 -0.005 0.000 0.193 252 D C 1.466 177.723 176.300 -0.072 0.000 0.990 252 D CA 1.883 55.880 54.000 -0.004 0.000 0.827 252 D CB -0.320 40.520 40.800 0.067 0.000 0.975 252 D HN 0.099 nan 8.370 nan 0.000 0.451 253 N N 0.384 119.064 118.700 -0.033 0.000 2.120 253 N HA -0.128 4.609 4.740 -0.005 0.000 0.188 253 N C 1.681 177.105 175.510 -0.144 0.000 1.024 253 N CA 1.046 54.079 53.050 -0.028 0.000 0.852 253 N CB -0.156 38.304 38.487 -0.045 0.000 1.003 253 N HN 0.327 nan 8.380 nan 0.000 0.424 254 K N -0.522 119.702 120.400 -0.293 0.000 2.017 254 K HA -0.011 4.306 4.320 -0.005 0.000 0.207 254 K C 1.388 177.779 176.600 -0.350 0.000 1.035 254 K CA 0.788 56.819 56.287 -0.426 0.000 0.947 254 K CB -0.185 31.880 32.500 -0.724 0.000 0.749 254 K HN 0.052 nan 8.250 nan 0.000 0.443 255 Y N 0.415 120.632 120.300 -0.139 0.000 2.395 255 Y HA 0.092 4.640 4.550 -0.002 0.000 0.293 255 Y C 2.276 178.078 175.900 -0.164 0.000 1.123 255 Y CA 0.852 58.893 58.100 -0.099 0.000 1.227 255 Y CB -0.938 37.504 38.460 -0.030 0.000 1.012 255 Y HN 0.299 nan 8.280 nan 0.000 0.552 256 G N -0.555 108.095 108.800 -0.250 0.000 2.433 256 G HA2 -0.229 3.728 3.960 -0.005 0.000 0.216 256 G HA3 -0.229 3.728 3.960 -0.005 0.000 0.216 256 G C 1.768 176.300 174.900 -0.612 0.000 1.186 256 G CA 1.646 46.260 45.100 -0.810 0.000 0.779 256 G HN 0.322 nan 8.290 nan 0.000 0.543 257 T N 0.186 114.520 114.554 -0.367 0.000 2.746 257 T HA -0.087 4.261 4.350 -0.005 0.000 0.267 257 T C 2.293 177.007 174.700 0.023 0.000 1.039 257 T CA 1.210 63.314 62.100 0.006 0.000 1.142 257 T CB -0.144 68.738 68.868 0.023 0.000 0.866 257 T HN 0.311 nan 8.240 nan 0.000 0.444 258 R N 0.089 120.595 120.500 0.010 0.000 2.133 258 R HA -0.217 4.121 4.340 -0.005 0.000 0.247 258 R C 2.389 178.738 176.300 0.081 0.000 1.151 258 R CA 1.637 57.772 56.100 0.058 0.000 0.971 258 R CB -0.348 30.019 30.300 0.112 0.000 0.866 258 R HN 0.516 nan 8.270 nan 0.000 0.447 259 H N -0.223 118.854 119.070 0.010 0.000 2.284 259 H HA -0.037 4.514 4.556 -0.008 0.000 0.304 259 H C 2.017 177.374 175.328 0.048 0.000 1.069 259 H CA 2.084 58.149 56.048 0.028 0.000 1.327 259 H CB -0.045 29.732 29.762 0.026 0.000 1.387 259 H HN 0.383 nan 8.280 nan 0.000 0.498 260 S N 0.403 116.263 115.700 0.266 0.000 2.470 260 S HA -0.057 4.410 4.470 -0.005 0.000 0.225 260 S C 2.236 176.912 174.600 0.127 0.000 1.006 260 S CA 0.568 58.923 58.200 0.257 0.000 0.934 260 S CB -0.392 63.026 63.200 0.363 0.000 0.778 260 S HN 0.280 nan 8.310 nan 0.000 0.517 261 L N 1.762 123.043 121.223 0.096 0.000 2.017 261 L HA 0.041 4.378 4.340 -0.005 0.000 0.208 261 L C 2.108 178.993 176.870 0.025 0.000 1.073 261 L CA 1.610 56.481 54.840 0.052 0.000 0.745 261 L CB -0.736 41.343 42.059 0.035 0.000 0.894 261 L HN 0.193 nan 8.230 nan 0.000 0.432 262 I N 0.055 120.627 120.570 0.004 0.000 2.208 262 I HA -0.282 3.886 4.170 -0.005 0.000 0.245 262 I C 2.360 178.467 176.117 -0.016 0.000 1.097 262 I CA 1.478 62.769 61.300 -0.015 0.000 1.363 262 I CB -1.555 36.419 38.000 -0.044 0.000 1.051 262 I HN 0.405 nan 8.210 nan 0.000 0.413 263 D N 0.805 121.193 120.400 -0.021 0.000 2.092 263 D HA -0.143 4.494 4.640 -0.005 0.000 0.193 263 D C 2.284 178.597 176.300 0.022 0.000 0.994 263 D CA 1.718 55.717 54.000 -0.002 0.000 0.828 263 D CB -0.378 40.443 40.800 0.036 0.000 0.963 263 D HN 0.308 nan 8.370 nan 0.000 0.450 264 G N 0.590 109.411 108.800 0.034 0.000 2.446 264 G HA2 -0.228 3.729 3.960 -0.005 0.000 0.217 264 G HA3 -0.228 3.729 3.960 -0.005 0.000 0.217 264 G C 1.973 176.885 174.900 0.020 0.000 1.168 264 G CA 0.895 46.012 45.100 0.029 0.000 0.771 264 G HN 0.387 nan 8.290 nan 0.000 0.551 265 I N 0.952 121.533 120.570 0.017 0.000 2.226 265 I HA -0.179 3.988 4.170 -0.005 0.000 0.245 265 I C 2.572 178.697 176.117 0.013 0.000 1.100 265 I CA 0.827 62.136 61.300 0.015 0.000 1.374 265 I CB -0.269 37.739 38.000 0.014 0.000 1.057 265 I HN 0.068 nan 8.210 nan 0.000 0.413 266 N N 1.152 119.857 118.700 0.009 0.000 2.043 266 N HA -0.154 4.583 4.740 -0.005 0.000 0.193 266 N C 1.908 177.424 175.510 0.010 0.000 1.037 266 N CA 1.402 54.456 53.050 0.007 0.000 0.851 266 N CB -0.353 38.134 38.487 -0.000 0.000 1.027 266 N HN 0.334 nan 8.380 nan 0.000 0.422 267 R N -0.178 120.329 120.500 0.013 0.000 2.115 267 R HA 0.022 4.359 4.340 -0.005 0.000 0.230 267 R C 2.191 178.496 176.300 0.008 0.000 1.111 267 R CA 1.181 57.289 56.100 0.013 0.000 0.976 267 R CB -0.493 29.818 30.300 0.019 0.000 0.870 267 R HN 0.258 nan 8.270 nan 0.000 0.445 268 G N 0.097 108.902 108.800 0.008 0.000 2.430 268 G HA2 -0.205 3.752 3.960 -0.005 0.000 0.216 268 G HA3 -0.205 3.752 3.960 -0.005 0.000 0.216 268 G C 1.394 176.300 174.900 0.010 0.000 1.146 268 G CA 1.340 46.443 45.100 0.004 0.000 0.793 268 G HN 0.467 nan 8.290 nan 0.000 0.537 269 T N -4.359 110.205 114.554 0.016 0.000 2.992 269 T HA 0.134 4.481 4.350 -0.005 0.000 0.255 269 T C 0.712 175.426 174.700 0.023 0.000 0.938 269 T CA 0.799 62.913 62.100 0.024 0.000 0.895 269 T CB 0.325 69.212 68.868 0.030 0.000 1.221 269 T HN 0.094 nan 8.240 nan 0.000 0.512 270 D N 1.983 122.393 120.400 0.017 0.000 2.737 270 D HA -0.135 4.502 4.640 -0.005 0.000 0.233 270 D C 0.225 176.536 176.300 0.018 0.000 1.155 270 D CA 0.968 54.977 54.000 0.015 0.000 0.667 270 D CB -1.359 39.449 40.800 0.013 0.000 1.060 270 D HN 0.861 nan 8.370 nan 0.000 0.427 271 A N 0.539 123.373 122.820 0.022 0.000 2.320 271 A HA 0.454 4.772 4.320 -0.005 0.000 0.287 271 A C 0.456 178.052 177.584 0.020 0.000 1.181 271 A CA -0.571 51.481 52.037 0.026 0.000 0.831 271 A CB 0.756 19.776 19.000 0.034 0.000 1.102 271 A HN 0.284 nan 8.150 nan 0.000 0.513 272 L N 3.220 124.454 121.223 0.018 0.000 2.578 272 L HA 0.009 4.347 4.340 -0.005 0.000 0.279 272 L C 0.775 177.656 176.870 0.017 0.000 1.227 272 L CA 0.855 55.704 54.840 0.015 0.000 0.900 272 L CB -0.010 42.058 42.059 0.014 0.000 1.144 272 L HN 0.749 nan 8.230 nan 0.000 0.496 273 I N 3.506 124.085 120.570 0.015 0.000 2.628 273 I HA 0.127 4.294 4.170 -0.005 0.000 0.255 273 I C 1.487 177.616 176.117 0.019 0.000 1.119 273 I CA 0.536 61.845 61.300 0.016 0.000 1.448 273 I CB -0.456 37.552 38.000 0.013 0.000 1.133 273 I HN 0.861 nan 8.210 nan 0.000 0.438 274 G N 0.227 109.038 108.800 0.018 0.000 2.321 274 G HA2 0.275 4.232 3.960 -0.005 0.000 0.237 274 G HA3 0.275 4.232 3.960 -0.005 0.000 0.237 274 G C 1.102 176.014 174.900 0.020 0.000 1.282 274 G CA 0.407 45.519 45.100 0.021 0.000 0.886 274 G HN 0.647 nan 8.290 nan 0.000 0.528 275 G N 1.302 110.116 108.800 0.023 0.000 2.267 275 G HA2 -0.264 3.693 3.960 -0.005 0.000 0.257 275 G HA3 -0.264 3.693 3.960 -0.005 0.000 0.257 275 G C 0.681 175.594 174.900 0.022 0.000 0.998 275 G CA 0.762 45.874 45.100 0.021 0.000 0.620 275 G HN 0.771 nan 8.290 nan 0.000 0.529 276 K N 0.900 121.314 120.400 0.023 0.000 2.118 276 K HA 0.457 4.774 4.320 -0.005 0.000 0.264 276 K C 0.415 177.029 176.600 0.023 0.000 1.000 276 K CA -0.486 55.814 56.287 0.023 0.000 0.929 276 K CB 0.979 33.492 32.500 0.022 0.000 1.021 276 K HN 0.280 nan 8.250 nan 0.000 0.463 277 K N 1.392 121.804 120.400 0.021 0.000 2.312 277 K HA 0.239 4.556 4.320 -0.005 0.000 0.287 277 K C -0.510 176.096 176.600 0.010 0.000 1.062 277 K CA -0.345 55.953 56.287 0.018 0.000 0.934 277 K CB 0.824 33.333 32.500 0.014 0.000 1.027 277 K HN 0.170 nan 8.250 nan 0.000 0.478 278 V N 4.777 124.693 119.914 0.003 0.000 2.495 278 V HA 0.323 4.440 4.120 -0.005 0.000 0.298 278 V C -0.874 175.202 176.094 -0.031 0.000 1.031 278 V CA -1.029 61.264 62.300 -0.012 0.000 0.871 278 V CB 1.654 33.467 31.823 -0.017 0.000 0.988 278 V HN 0.522 nan 8.190 nan 0.000 0.432 279 L N 6.419 127.621 121.223 -0.035 0.000 2.319 279 L HA 0.629 4.966 4.340 -0.005 0.000 0.281 279 L C -0.806 176.031 176.870 -0.054 0.000 1.005 279 L CA 0.013 54.824 54.840 -0.048 0.000 0.828 279 L CB 1.149 43.182 42.059 -0.044 0.000 1.227 279 L HN 0.412 nan 8.230 nan 0.000 0.415 280 I N 4.792 125.318 120.570 -0.073 0.000 2.339 280 I HA 0.266 4.433 4.170 -0.005 0.000 0.290 280 I C -0.527 175.568 176.117 -0.036 0.000 0.994 280 I CA -0.370 60.895 61.300 -0.057 0.000 1.191 280 I CB 1.207 39.158 38.000 -0.082 0.000 1.343 280 I HN 0.575 nan 8.210 nan 0.000 0.458 281 C N 5.158 124.445 119.300 -0.021 0.000 2.246 281 C HA 0.776 5.233 4.460 -0.005 0.000 0.329 281 C C 0.837 175.835 174.990 0.012 0.000 1.221 281 C CA -0.406 58.604 59.018 -0.012 0.000 1.697 281 C CB -0.386 27.342 27.740 -0.021 0.000 2.312 281 C HN 1.074 nan 8.230 nan 0.000 0.509 282 G N 2.281 111.101 108.800 0.033 0.000 2.784 282 G HA2 -0.032 3.925 3.960 -0.005 0.000 0.686 282 G HA3 -0.032 3.925 3.960 -0.005 0.000 0.686 282 G C -1.204 173.772 174.900 0.126 0.000 1.156 282 G CA -0.648 44.489 45.100 0.060 0.000 0.757 282 G HN 0.801 nan 8.290 nan 0.000 0.642 283 Y N 2.243 122.526 120.300 -0.029 0.000 2.658 283 Y HA 0.521 5.069 4.550 -0.005 0.000 0.273 283 Y C 1.170 177.058 175.900 -0.020 0.000 0.992 283 Y CA 0.355 58.436 58.100 -0.031 0.000 1.105 283 Y CB 0.126 38.577 38.460 -0.016 0.000 1.188 283 Y HN 1.006 nan 8.280 nan 0.000 0.616 284 G N 0.037 108.795 108.800 -0.071 0.000 2.504 284 G HA2 0.020 3.978 3.960 -0.005 0.000 0.257 284 G HA3 0.020 3.978 3.960 -0.005 0.000 0.257 284 G C 0.557 175.332 174.900 -0.210 0.000 1.451 284 G CA 0.053 45.089 45.100 -0.106 0.000 1.059 284 G HN 0.248 nan 8.290 nan 0.000 0.550 285 D N -1.158 119.144 120.400 -0.163 0.000 2.144 285 D HA -0.104 4.533 4.640 -0.005 0.000 0.200 285 D C 2.689 178.867 176.300 -0.203 0.000 0.978 285 D CA 0.632 54.504 54.000 -0.213 0.000 0.833 285 D CB -0.098 40.598 40.800 -0.173 0.000 0.961 285 D HN 0.050 nan 8.370 nan 0.000 0.470 286 V N 0.959 120.798 119.914 -0.125 0.000 2.379 286 V HA -0.109 4.008 4.120 -0.005 0.000 0.245 286 V C 2.536 178.566 176.094 -0.108 0.000 1.044 286 V CA 1.939 64.188 62.300 -0.085 0.000 1.036 286 V CB -0.762 31.048 31.823 -0.023 0.000 0.664 286 V HN 0.221 nan 8.190 nan 0.000 0.453 287 G N -0.505 108.222 108.800 -0.122 0.000 2.408 287 G HA2 -0.220 3.738 3.960 -0.005 0.000 0.217 287 G HA3 -0.220 3.738 3.960 -0.005 0.000 0.217 287 G C 1.659 176.421 174.900 -0.230 0.000 1.150 287 G CA 0.653 45.692 45.100 -0.103 0.000 0.776 287 G HN 0.448 nan 8.290 nan 0.000 0.542 288 K N 0.106 120.195 120.400 -0.518 0.000 2.057 288 K HA -0.054 4.263 4.320 -0.005 0.000 0.207 288 K C 2.744 179.201 176.600 -0.238 0.000 1.049 288 K CA 1.014 56.906 56.287 -0.658 0.000 0.931 288 K CB -0.354 31.752 32.500 -0.658 0.000 0.714 288 K HN 0.278 nan 8.250 nan 0.000 0.440 289 G N 0.855 109.536 108.800 -0.199 0.000 2.402 289 G HA2 -0.237 3.720 3.960 -0.005 0.000 0.216 289 G HA3 -0.237 3.720 3.960 -0.005 0.000 0.216 289 G C 1.634 176.505 174.900 -0.049 0.000 1.162 289 G CA 0.842 45.879 45.100 -0.107 0.000 0.777 289 G HN 0.303 nan 8.290 nan 0.000 0.539 290 C N 0.994 120.258 119.300 -0.060 0.000 2.413 290 C HA 0.113 4.570 4.460 -0.005 0.000 0.277 290 C C 3.553 178.509 174.990 -0.057 0.000 1.228 290 C CA 1.022 60.016 59.018 -0.040 0.000 1.731 290 C CB -0.985 26.729 27.740 -0.043 0.000 2.042 290 C HN 0.556 nan 8.230 nan 0.000 0.468 291 A N -0.049 122.713 122.820 -0.096 0.000 1.933 291 A HA -0.219 4.098 4.320 -0.005 0.000 0.218 291 A C 2.120 179.694 177.584 -0.016 0.000 1.175 291 A CA 1.866 53.767 52.037 -0.228 0.000 0.628 291 A CB -0.657 18.047 19.000 -0.493 0.000 0.814 291 A HN 0.737 nan 8.150 nan 0.000 0.444 292 E N -0.125 120.125 120.200 0.083 0.000 2.072 292 E HA -0.100 4.247 4.350 -0.005 0.000 0.191 292 E C 2.146 178.807 176.600 0.102 0.000 0.985 292 E CA 0.928 57.422 56.400 0.157 0.000 0.801 292 E CB -0.232 29.545 29.700 0.129 0.000 0.750 292 E HN 0.541 nan 8.360 nan 0.000 0.452 293 A N 1.145 123.997 122.820 0.054 0.000 1.877 293 A HA -0.191 4.126 4.320 -0.005 0.000 0.216 293 A C 2.205 179.810 177.584 0.035 0.000 1.186 293 A CA 1.663 53.722 52.037 0.037 0.000 0.620 293 A CB -0.416 18.595 19.000 0.018 0.000 0.822 293 A HN 0.266 nan 8.150 nan 0.000 0.443 294 M N -0.299 119.316 119.600 0.024 0.000 2.086 294 M HA -0.130 4.347 4.480 -0.005 0.000 0.261 294 M C 2.187 178.525 176.300 0.063 0.000 1.067 294 M CA 1.945 57.260 55.300 0.024 0.000 1.116 294 M CB -1.115 31.480 32.600 -0.008 0.000 1.348 294 M HN 0.564 nan 8.290 nan 0.000 0.407 295 K N 0.374 120.843 120.400 0.116 0.000 2.063 295 K HA -0.143 4.174 4.320 -0.005 0.000 0.208 295 K C 1.946 178.612 176.600 0.111 0.000 1.048 295 K CA 1.759 58.154 56.287 0.179 0.000 0.928 295 K CB -0.399 32.300 32.500 0.332 0.000 0.713 295 K HN 0.394 nan 8.250 nan 0.000 0.442 296 G N 0.445 109.299 108.800 0.091 0.000 2.448 296 G HA2 -0.203 3.754 3.960 -0.005 0.000 0.219 296 G HA3 -0.203 3.754 3.960 -0.005 0.000 0.219 296 G C 1.298 176.222 174.900 0.040 0.000 1.127 296 G CA 0.233 45.368 45.100 0.059 0.000 0.766 296 G HN 0.323 nan 8.290 nan 0.000 0.552 297 Q N -0.305 119.517 119.800 0.037 0.000 2.360 297 Q HA 0.185 4.522 4.340 -0.005 0.000 0.202 297 Q C 1.596 177.614 176.000 0.029 0.000 0.915 297 Q CA 0.570 56.388 55.803 0.025 0.000 0.943 297 Q CB 0.610 29.359 28.738 0.017 0.000 1.064 297 Q HN 0.539 nan 8.270 nan 0.000 0.511 298 G N 0.529 109.354 108.800 0.041 0.000 2.131 298 G HA2 -0.252 3.705 3.960 -0.005 0.000 0.223 298 G HA3 -0.252 3.705 3.960 -0.005 0.000 0.223 298 G C 0.335 175.262 174.900 0.044 0.000 0.990 298 G CA 0.126 45.250 45.100 0.040 0.000 0.671 298 G HN 0.537 nan 8.290 nan 0.000 0.521 299 A N -0.245 122.607 122.820 0.053 0.000 2.346 299 A HA 0.734 5.051 4.320 -0.005 0.000 0.252 299 A C 0.769 178.397 177.584 0.072 0.000 1.089 299 A CA 0.047 52.115 52.037 0.051 0.000 0.797 299 A CB 0.332 19.356 19.000 0.040 0.000 1.047 299 A HN 0.498 nan 8.150 nan 0.000 0.494 300 R N 0.821 121.357 120.500 0.060 0.000 2.280 300 R HA 0.402 4.739 4.340 -0.005 0.000 0.326 300 R C -1.300 175.046 176.300 0.076 0.000 1.080 300 R CA -0.317 55.828 56.100 0.075 0.000 1.002 300 R CB 0.991 31.319 30.300 0.047 0.000 1.136 300 R HN 0.426 nan 8.270 nan 0.000 0.509 301 V N 2.513 122.504 119.914 0.129 0.000 2.432 301 V HA 0.260 4.378 4.120 -0.005 0.000 0.275 301 V C 0.188 176.331 176.094 0.082 0.000 1.043 301 V CA -0.192 62.138 62.300 0.050 0.000 0.925 301 V CB 1.586 33.366 31.823 -0.072 0.000 0.985 301 V HN 0.690 nan 8.190 nan 0.000 0.466 302 S N 3.246 118.938 115.700 -0.013 0.000 2.600 302 S HA 0.812 5.279 4.470 -0.005 0.000 0.300 302 S C -0.646 173.897 174.600 -0.095 0.000 1.087 302 S CA -0.645 57.547 58.200 -0.013 0.000 0.965 302 S CB 2.212 65.409 63.200 -0.005 0.000 1.089 302 S HN 0.434 nan 8.310 nan 0.000 0.496 303 V N 1.852 121.710 119.914 -0.093 0.000 2.656 303 V HA 0.670 4.787 4.120 -0.005 0.000 0.307 303 V C 0.130 176.183 176.094 -0.069 0.000 1.051 303 V CA -0.785 61.446 62.300 -0.115 0.000 0.893 303 V CB 2.052 33.745 31.823 -0.217 0.000 0.999 303 V HN 1.051 nan 8.190 nan 0.000 0.426 304 T N 0.885 115.411 114.554 -0.045 0.000 2.925 304 T HA 0.838 5.186 4.350 -0.005 0.000 0.285 304 T C -0.777 173.921 174.700 -0.005 0.000 1.021 304 T CA -0.540 61.541 62.100 -0.032 0.000 1.042 304 T CB 2.280 71.125 68.868 -0.039 0.000 1.037 304 T HN 0.624 nan 8.240 nan 0.000 0.481 305 E N 0.842 121.041 120.200 -0.002 0.000 2.388 305 E HA 0.277 4.624 4.350 -0.005 0.000 0.280 305 E C 0.233 176.840 176.600 0.012 0.000 1.019 305 E CA -0.549 55.862 56.400 0.019 0.000 0.806 305 E CB 1.902 31.622 29.700 0.034 0.000 1.246 305 E HN 0.778 nan 8.360 nan 0.000 0.443 306 I N -1.858 118.723 120.570 0.019 0.000 3.645 306 I HA 0.300 4.467 4.170 -0.005 0.000 0.300 306 I C 0.633 176.759 176.117 0.016 0.000 1.260 306 I CA 0.272 61.580 61.300 0.013 0.000 1.365 306 I CB 0.341 38.349 38.000 0.012 0.000 1.077 306 I HN 0.087 nan 8.210 nan 0.000 0.439 307 D N 2.881 123.295 120.400 0.025 0.000 2.329 307 D HA 0.244 4.881 4.640 -0.005 0.000 0.232 307 D C -1.615 174.702 176.300 0.027 0.000 1.088 307 D CA -2.425 51.591 54.000 0.026 0.000 0.835 307 D CB 1.987 42.807 40.800 0.034 0.000 1.078 307 D HN -0.015 nan 8.370 nan 0.000 0.495 308 P HA -0.112 nan 4.420 nan 0.000 0.218 308 P C 1.828 179.142 177.300 0.022 0.000 1.149 308 P CA 0.718 63.827 63.100 0.015 0.000 0.817 308 P CB 0.645 32.350 31.700 0.008 0.000 0.785 309 I N 0.374 120.960 120.570 0.028 0.000 2.113 309 I HA -0.233 3.934 4.170 -0.005 0.000 0.238 309 I C 2.464 178.620 176.117 0.064 0.000 1.070 309 I CA 1.464 62.785 61.300 0.036 0.000 1.332 309 I CB -0.889 37.130 38.000 0.031 0.000 1.044 309 I HN -0.039 nan 8.210 nan 0.000 0.402 310 N N 1.058 119.808 118.700 0.084 0.000 2.166 310 N HA -0.157 4.580 4.740 -0.005 0.000 0.186 310 N C 1.958 177.561 175.510 0.155 0.000 1.019 310 N CA 1.474 54.623 53.050 0.166 0.000 0.856 310 N CB -0.153 38.434 38.487 0.168 0.000 0.993 310 N HN 0.360 nan 8.380 nan 0.000 0.426 311 A N 1.627 124.484 122.820 0.062 0.000 1.877 311 A HA -0.118 4.199 4.320 -0.005 0.000 0.216 311 A C 2.224 179.795 177.584 -0.022 0.000 1.186 311 A CA 0.963 52.997 52.037 -0.006 0.000 0.620 311 A CB -0.702 18.294 19.000 -0.007 0.000 0.822 311 A HN 0.197 nan 8.150 nan 0.000 0.443 312 L N -0.080 121.149 121.223 0.009 0.000 2.131 312 L HA -0.195 4.143 4.340 -0.005 0.000 0.210 312 L C 2.504 179.382 176.870 0.014 0.000 1.092 312 L CA 2.089 56.931 54.840 0.003 0.000 0.759 312 L CB -0.600 41.465 42.059 0.011 0.000 0.903 312 L HN 0.509 nan 8.230 nan 0.000 0.435 313 Q N -0.872 118.966 119.800 0.064 0.000 2.050 313 Q HA -0.202 4.135 4.340 -0.005 0.000 0.202 313 Q C 2.301 178.352 176.000 0.086 0.000 0.980 313 Q CA 1.705 57.587 55.803 0.131 0.000 0.840 313 Q CB -0.431 28.472 28.738 0.276 0.000 0.898 313 Q HN 0.672 nan 8.270 nan 0.000 0.424 314 A N 0.934 123.659 122.820 -0.159 0.000 1.908 314 A HA -0.205 4.112 4.320 -0.005 0.000 0.218 314 A C 2.081 179.584 177.584 -0.136 0.000 1.181 314 A CA 1.571 53.316 52.037 -0.486 0.000 0.627 314 A CB -0.518 17.977 19.000 -0.842 0.000 0.818 314 A HN 0.299 nan 8.150 nan 0.000 0.445 315 M N -1.368 118.171 119.600 -0.103 0.000 2.132 315 M HA -0.085 4.392 4.480 -0.005 0.000 0.263 315 M C 2.010 178.252 176.300 -0.096 0.000 1.065 315 M CA 1.082 56.333 55.300 -0.081 0.000 1.122 315 M CB -0.431 32.136 32.600 -0.054 0.000 1.365 315 M HN 0.296 nan 8.290 nan 0.000 0.411 316 M N -0.013 119.551 119.600 -0.061 0.000 2.446 316 M HA -0.125 4.352 4.480 -0.005 0.000 0.263 316 M C 0.997 177.243 176.300 -0.089 0.000 1.066 316 M CA 1.470 56.737 55.300 -0.055 0.000 1.087 316 M CB -1.068 31.525 32.600 -0.012 0.000 1.406 316 M HN 0.302 nan 8.290 nan 0.000 0.459 317 E N -0.692 119.432 120.200 -0.127 0.000 2.463 317 E HA 0.267 4.614 4.350 -0.005 0.000 0.193 317 E C 0.922 177.118 176.600 -0.674 0.000 1.041 317 E CA 0.214 56.480 56.400 -0.222 0.000 0.879 317 E CB 0.221 29.947 29.700 0.044 0.000 0.997 317 E HN 0.610 nan 8.360 nan 0.000 0.478 318 G N 1.047 109.523 108.800 -0.539 0.000 2.134 318 G HA2 -0.228 3.729 3.960 -0.005 0.000 0.209 318 G HA3 -0.228 3.729 3.960 -0.005 0.000 0.209 318 G C -0.356 174.172 174.900 -0.620 0.000 0.993 318 G CA -0.482 44.292 45.100 -0.543 0.000 0.669 318 G HN 0.126 nan 8.290 nan 0.000 0.519 319 F N 1.515 121.414 119.950 -0.085 0.000 2.482 319 F HA 0.515 5.039 4.527 -0.006 0.000 0.331 319 F C 0.358 176.093 175.800 -0.109 0.000 1.115 319 F CA -1.948 55.991 58.000 -0.102 0.000 0.955 319 F CB 1.195 40.093 39.000 -0.169 0.000 1.136 319 F HN -0.116 nan 8.300 nan 0.000 0.452 320 D N 1.601 122.061 120.400 0.100 0.000 2.449 320 D HA 0.173 4.810 4.640 -0.005 0.000 0.236 320 D C -0.367 175.940 176.300 0.012 0.000 1.149 320 D CA 0.361 54.380 54.000 0.031 0.000 0.878 320 D CB 1.178 41.991 40.800 0.022 0.000 1.198 320 D HN 0.128 nan 8.370 nan 0.000 0.446 321 V N 2.571 122.475 119.914 -0.017 0.000 2.350 321 V HA 0.365 4.482 4.120 -0.005 0.000 0.285 321 V C 0.218 176.296 176.094 -0.027 0.000 1.014 321 V CA -0.568 61.711 62.300 -0.036 0.000 0.831 321 V CB 1.383 33.179 31.823 -0.046 0.000 1.000 321 V HN 0.420 nan 8.190 nan 0.000 0.433 322 V N 2.133 122.029 119.914 -0.030 0.000 3.141 322 V HA 0.875 4.992 4.120 -0.005 0.000 0.312 322 V C 0.036 176.108 176.094 -0.037 0.000 1.157 322 V CA -0.634 61.649 62.300 -0.029 0.000 1.041 322 V CB 2.123 33.930 31.823 -0.027 0.000 1.071 322 V HN 0.776 nan 8.190 nan 0.000 0.441 323 T N -1.232 113.299 114.554 -0.037 0.000 2.918 323 T HA 0.511 4.858 4.350 -0.005 0.000 0.283 323 T C 1.041 175.693 174.700 -0.080 0.000 1.001 323 T CA 0.010 62.080 62.100 -0.050 0.000 1.041 323 T CB 1.513 70.360 68.868 -0.035 0.000 1.028 323 T HN 0.694 nan 8.240 nan 0.000 0.511 324 V N 1.579 121.416 119.914 -0.128 0.000 2.324 324 V HA -0.175 3.943 4.120 -0.005 0.000 0.250 324 V C 2.722 178.695 176.094 -0.202 0.000 1.060 324 V CA 2.187 64.349 62.300 -0.229 0.000 1.042 324 V CB -1.072 30.497 31.823 -0.423 0.000 0.650 324 V HN 0.910 nan 8.190 nan 0.000 0.450 325 E N 0.358 120.484 120.200 -0.124 0.000 2.085 325 E HA -0.253 4.094 4.350 -0.005 0.000 0.194 325 E C 2.215 178.801 176.600 -0.022 0.000 0.994 325 E CA 1.675 58.059 56.400 -0.027 0.000 0.801 325 E CB -0.296 29.423 29.700 0.032 0.000 0.743 325 E HN 0.897 nan 8.360 nan 0.000 0.453 326 E N -0.330 119.852 120.200 -0.031 0.000 2.285 326 E HA 0.011 4.359 4.350 -0.005 0.000 0.194 326 E C 1.518 178.104 176.600 -0.025 0.000 0.997 326 E CA 0.991 57.378 56.400 -0.021 0.000 0.845 326 E CB 0.109 29.798 29.700 -0.018 0.000 0.782 326 E HN 0.186 nan 8.360 nan 0.000 0.491 327 A N 0.408 123.205 122.820 -0.040 0.000 2.382 327 A HA 0.226 4.543 4.320 -0.005 0.000 0.228 327 A C 1.821 179.384 177.584 -0.036 0.000 1.217 327 A CA -0.253 51.764 52.037 -0.033 0.000 0.923 327 A CB -0.012 18.965 19.000 -0.039 0.000 0.979 327 A HN 0.250 nan 8.150 nan 0.000 0.515 328 I N 0.687 121.227 120.570 -0.050 0.000 2.394 328 I HA -0.087 4.080 4.170 -0.005 0.000 0.251 328 I C 2.205 178.313 176.117 -0.015 0.000 1.136 328 I CA 1.613 62.886 61.300 -0.045 0.000 1.425 328 I CB -0.409 37.551 38.000 -0.067 0.000 1.079 328 I HN 0.226 nan 8.210 nan 0.000 0.425 329 G N -0.861 107.934 108.800 -0.008 0.000 2.432 329 G HA2 -0.266 3.691 3.960 -0.005 0.000 0.219 329 G HA3 -0.266 3.691 3.960 -0.005 0.000 0.219 329 G C 1.238 176.140 174.900 0.004 0.000 1.135 329 G CA 1.097 46.196 45.100 -0.001 0.000 0.767 329 G HN 0.413 nan 8.290 nan 0.000 0.550 330 D N -0.540 119.861 120.400 0.002 0.000 2.398 330 D HA 0.417 5.055 4.640 -0.005 0.000 0.210 330 D C 1.124 177.429 176.300 0.009 0.000 1.094 330 D CA -0.053 53.951 54.000 0.007 0.000 0.839 330 D CB 0.459 41.262 40.800 0.004 0.000 0.963 330 D HN 0.290 nan 8.370 nan 0.000 0.506 331 A N 0.528 123.351 122.820 0.004 0.000 2.409 331 A HA 0.164 4.481 4.320 -0.005 0.000 0.262 331 A C 0.837 178.431 177.584 0.017 0.000 1.113 331 A CA -0.176 51.864 52.037 0.005 0.000 0.790 331 A CB 0.487 19.483 19.000 -0.007 0.000 1.046 331 A HN 0.039 nan 8.150 nan 0.000 0.496 332 D N 1.189 121.601 120.400 0.020 0.000 2.213 332 D HA 0.108 4.745 4.640 -0.005 0.000 0.205 332 D C 0.210 176.528 176.300 0.030 0.000 0.961 332 D CA 1.432 55.450 54.000 0.031 0.000 0.853 332 D CB 0.227 41.045 40.800 0.030 0.000 0.967 332 D HN 0.571 nan 8.370 nan 0.000 0.496 333 I N 0.739 121.320 120.570 0.018 0.000 2.619 333 I HA 0.230 4.397 4.170 -0.005 0.000 0.292 333 I C -1.012 175.107 176.117 0.004 0.000 1.100 333 I CA -0.820 60.489 61.300 0.015 0.000 1.043 333 I CB 3.184 41.192 38.000 0.013 0.000 1.239 333 I HN -0.408 nan 8.210 nan 0.000 0.420 334 V N 6.383 126.300 119.914 0.005 0.000 2.483 334 V HA 0.497 4.614 4.120 -0.005 0.000 0.297 334 V C -0.426 175.667 176.094 -0.002 0.000 1.027 334 V CA -0.667 61.629 62.300 -0.006 0.000 0.855 334 V CB 2.196 34.014 31.823 -0.008 0.000 0.995 334 V HN 0.415 nan 8.190 nan 0.000 0.424 335 V N 3.577 123.485 119.914 -0.010 0.000 2.487 335 V HA 0.533 4.650 4.120 -0.005 0.000 0.298 335 V C 0.264 176.355 176.094 -0.005 0.000 1.028 335 V CA -0.551 61.747 62.300 -0.003 0.000 0.860 335 V CB 2.373 34.193 31.823 -0.006 0.000 0.991 335 V HN 0.992 nan 8.190 nan 0.000 0.427 336 T N 1.399 115.956 114.554 0.004 0.000 2.771 336 T HA 0.704 5.051 4.350 -0.005 0.000 0.291 336 T C 0.221 174.929 174.700 0.013 0.000 0.954 336 T CA 0.016 62.121 62.100 0.008 0.000 1.045 336 T CB 1.596 70.474 68.868 0.016 0.000 0.917 336 T HN 1.008 nan 8.240 nan 0.000 0.484 337 A N 2.637 125.464 122.820 0.012 0.000 2.663 337 A HA 0.453 4.770 4.320 -0.005 0.000 0.273 337 A C 1.440 179.034 177.584 0.016 0.000 0.932 337 A CA 0.026 52.070 52.037 0.012 0.000 1.055 337 A CB -0.185 18.815 19.000 -0.001 0.000 1.206 337 A HN 0.978 nan 8.150 nan 0.000 0.485 338 T N -4.938 109.631 114.554 0.025 0.000 3.023 338 T HA 0.382 4.729 4.350 -0.005 0.000 0.249 338 T C 1.628 176.349 174.700 0.036 0.000 1.050 338 T CA 1.171 63.288 62.100 0.028 0.000 1.088 338 T CB 0.007 68.892 68.868 0.028 0.000 0.946 338 T HN 1.748 nan 8.240 nan 0.000 0.480 339 G N 1.626 110.455 108.800 0.049 0.000 2.168 339 G HA2 -0.264 3.693 3.960 -0.005 0.000 0.263 339 G HA3 -0.264 3.693 3.960 -0.005 0.000 0.263 339 G C 0.049 174.995 174.900 0.076 0.000 0.977 339 G CA 0.344 45.483 45.100 0.066 0.000 0.659 339 G HN 0.803 nan 8.290 nan 0.000 0.533 340 N N 0.355 119.092 118.700 0.062 0.000 2.741 340 N HA 0.674 5.411 4.740 -0.005 0.000 0.310 340 N C 0.158 175.700 175.510 0.053 0.000 1.295 340 N CA -0.261 52.819 53.050 0.050 0.000 0.893 340 N CB 1.011 39.518 38.487 0.032 0.000 1.247 340 N HN 0.579 nan 8.380 nan 0.000 0.596 341 K N -0.584 119.835 120.400 0.032 0.000 2.238 341 K HA 0.488 4.805 4.320 -0.005 0.000 0.239 341 K C -1.164 175.447 176.600 0.018 0.000 0.987 341 K CA -0.514 55.787 56.287 0.023 0.000 0.857 341 K CB 1.112 33.610 32.500 -0.003 0.000 1.154 341 K HN 0.360 nan 8.250 nan 0.000 0.439 342 D N 0.813 121.224 120.400 0.018 0.000 2.775 342 D HA -0.130 4.507 4.640 -0.005 0.000 0.235 342 D C 0.490 176.820 176.300 0.050 0.000 1.120 342 D CA 0.522 54.536 54.000 0.023 0.000 0.708 342 D CB -0.886 39.919 40.800 0.007 0.000 1.084 342 D HN 0.544 nan 8.370 nan 0.000 0.434 343 I N -0.714 119.888 120.570 0.052 0.000 2.494 343 I HA -0.005 4.162 4.170 -0.005 0.000 0.250 343 I C 1.214 177.382 176.117 0.085 0.000 1.112 343 I CA 0.713 62.043 61.300 0.050 0.000 1.438 343 I CB 0.040 38.054 38.000 0.024 0.000 1.111 343 I HN 0.079 nan 8.210 nan 0.000 0.431 344 I N 3.005 123.637 120.570 0.103 0.000 2.405 344 I HA 0.276 4.444 4.170 -0.005 0.000 0.280 344 I C 0.071 176.298 176.117 0.183 0.000 1.027 344 I CA -0.430 60.980 61.300 0.183 0.000 1.161 344 I CB 0.981 39.021 38.000 0.067 0.000 1.300 344 I HN -0.032 nan 8.210 nan 0.000 0.463 345 M N 4.297 124.053 119.600 0.260 0.000 2.267 345 M HA 0.198 4.675 4.480 -0.005 0.000 0.303 345 M C 1.349 177.594 176.300 -0.093 0.000 1.164 345 M CA -0.723 54.554 55.300 -0.038 0.000 1.060 345 M CB 0.778 33.246 32.600 -0.220 0.000 1.455 345 M HN 0.403 nan 8.290 nan 0.000 0.483 346 L N 1.599 122.762 121.223 -0.100 0.000 2.043 346 L HA -0.201 4.136 4.340 -0.005 0.000 0.212 346 L C 2.118 178.905 176.870 -0.139 0.000 1.075 346 L CA 2.096 56.887 54.840 -0.081 0.000 0.752 346 L CB -0.822 41.203 42.059 -0.057 0.000 0.891 346 L HN 0.865 nan 8.230 nan 0.000 0.432 347 E N -1.476 118.590 120.200 -0.224 0.000 2.160 347 E HA -0.278 4.069 4.350 -0.005 0.000 0.195 347 E C 1.969 178.458 176.600 -0.185 0.000 0.991 347 E CA 1.622 57.880 56.400 -0.237 0.000 0.810 347 E CB -0.189 29.340 29.700 -0.285 0.000 0.742 347 E HN 0.782 nan 8.360 nan 0.000 0.466 348 H N -0.336 118.689 119.070 -0.075 0.000 2.395 348 H HA 0.001 4.554 4.556 -0.005 0.000 0.299 348 H C 2.179 177.460 175.328 -0.079 0.000 1.070 348 H CA 1.161 57.169 56.048 -0.066 0.000 1.356 348 H CB 0.146 29.881 29.762 -0.044 0.000 1.401 348 H HN 0.171 nan 8.280 nan 0.000 0.524 349 I N 1.065 121.660 120.570 0.041 0.000 2.252 349 I HA -0.234 3.933 4.170 -0.005 0.000 0.245 349 I C 1.882 177.917 176.117 -0.138 0.000 1.102 349 I CA 1.270 62.574 61.300 0.006 0.000 1.385 349 I CB -0.149 37.880 38.000 0.049 0.000 1.064 349 I HN 0.193 nan 8.210 nan 0.000 0.414 350 K N 0.933 121.121 120.400 -0.354 0.000 2.281 350 K HA -0.115 4.203 4.320 -0.005 0.000 0.203 350 K C 1.976 178.389 176.600 -0.312 0.000 1.046 350 K CA 1.310 57.215 56.287 -0.635 0.000 0.938 350 K CB -0.185 31.955 32.500 -0.600 0.000 0.737 350 K HN 0.337 nan 8.250 nan 0.000 0.458 351 A N 0.792 123.522 122.820 -0.149 0.000 2.169 351 A HA 0.083 4.400 4.320 -0.005 0.000 0.212 351 A C 0.959 178.523 177.584 -0.033 0.000 1.153 351 A CA 0.092 52.088 52.037 -0.068 0.000 0.756 351 A CB -0.165 18.826 19.000 -0.014 0.000 0.813 351 A HN 0.132 nan 8.150 nan 0.000 0.471 352 M N 0.922 120.508 119.600 -0.024 0.000 2.232 352 M HA 0.143 4.620 4.480 -0.005 0.000 0.321 352 M C 0.629 176.946 176.300 0.028 0.000 1.101 352 M CA 0.030 55.339 55.300 0.014 0.000 1.181 352 M CB 0.564 33.186 32.600 0.036 0.000 1.432 352 M HN 0.398 nan 8.290 nan 0.000 0.457 353 K N 0.767 121.191 120.400 0.040 0.000 2.138 353 K HA 0.153 4.470 4.320 -0.005 0.000 0.251 353 K C -0.537 176.117 176.600 0.090 0.000 1.015 353 K CA -0.794 55.526 56.287 0.055 0.000 0.917 353 K CB 0.475 33.004 32.500 0.048 0.000 1.021 353 K HN 0.431 nan 8.250 nan 0.000 0.485 354 D N 0.573 121.041 120.400 0.114 0.000 2.424 354 D HA -0.037 4.600 4.640 -0.005 0.000 0.244 354 D C -0.159 176.286 176.300 0.241 0.000 1.134 354 D CA 0.788 54.897 54.000 0.182 0.000 0.881 354 D CB 0.052 40.968 40.800 0.193 0.000 1.191 354 D HN 0.799 nan 8.370 nan 0.000 0.445 355 H N -0.054 119.059 119.070 0.072 0.000 3.080 355 H HA -0.199 4.354 4.556 -0.005 0.000 0.254 355 H C 0.077 175.438 175.328 0.056 0.000 1.179 355 H CA 0.606 56.691 56.048 0.062 0.000 1.144 355 H CB -1.534 28.255 29.762 0.045 0.000 1.261 355 H HN 0.504 nan 8.280 nan 0.000 0.333 356 A N 0.920 123.802 122.820 0.102 0.000 2.448 356 A HA 0.478 4.796 4.320 -0.005 0.000 0.239 356 A C 0.747 178.364 177.584 0.055 0.000 1.080 356 A CA 0.126 52.206 52.037 0.072 0.000 0.779 356 A CB 0.449 19.484 19.000 0.058 0.000 1.026 356 A HN 0.299 nan 8.150 nan 0.000 0.499 357 I N 0.606 121.205 120.570 0.049 0.000 2.441 357 I HA 0.406 4.573 4.170 -0.005 0.000 0.295 357 I C -0.705 175.434 176.117 0.037 0.000 0.994 357 I CA -0.517 60.809 61.300 0.043 0.000 1.144 357 I CB 1.695 39.719 38.000 0.040 0.000 1.314 357 I HN 0.519 nan 8.210 nan 0.000 0.445 358 L N 5.805 127.053 121.223 0.042 0.000 2.376 358 L HA 0.907 5.244 4.340 -0.005 0.000 0.275 358 L C -0.363 176.529 176.870 0.037 0.000 0.987 358 L CA 0.163 55.024 54.840 0.034 0.000 0.828 358 L CB 1.571 43.651 42.059 0.034 0.000 1.249 358 L HN 0.654 nan 8.230 nan 0.000 0.409 359 G N 2.652 111.469 108.800 0.029 0.000 2.690 359 G HA2 0.454 4.411 3.960 -0.005 0.000 0.291 359 G HA3 0.454 4.411 3.960 -0.005 0.000 0.291 359 G C -1.988 172.928 174.900 0.027 0.000 1.403 359 G CA -0.734 44.385 45.100 0.032 0.000 0.864 359 G HN 0.673 nan 8.290 nan 0.000 0.480 360 N N -0.510 118.209 118.700 0.032 0.000 2.269 360 N HA 0.527 5.264 4.740 -0.005 0.000 0.304 360 N C -0.152 175.373 175.510 0.024 0.000 1.072 360 N CA -0.829 52.239 53.050 0.029 0.000 0.802 360 N CB 2.094 40.604 38.487 0.038 0.000 1.348 360 N HN 0.323 nan 8.380 nan 0.000 0.484 361 I N 0.866 121.447 120.570 0.019 0.000 4.240 361 I HA 0.446 4.613 4.170 -0.005 0.000 0.331 361 I C 0.828 176.954 176.117 0.014 0.000 1.381 361 I CA -0.337 60.972 61.300 0.015 0.000 1.136 361 I CB 0.030 38.044 38.000 0.023 0.000 1.137 361 I HN 0.653 nan 8.210 nan 0.000 0.411 362 G N -0.763 108.049 108.800 0.020 0.000 2.667 362 G HA2 -0.099 3.859 3.960 -0.005 0.000 0.250 362 G HA3 -0.099 3.859 3.960 -0.005 0.000 0.250 362 G C 0.467 175.366 174.900 -0.001 0.000 1.212 362 G CA 0.084 45.201 45.100 0.028 0.000 0.874 362 G HN 0.406 nan 8.290 nan 0.000 0.561 363 H N -0.571 118.433 119.070 -0.111 0.000 2.387 363 H HA 0.041 4.594 4.556 -0.005 0.000 0.299 363 H C -0.011 175.116 175.328 -0.334 0.000 1.090 363 H CA 1.181 57.067 56.048 -0.270 0.000 1.332 363 H CB -0.026 29.462 29.762 -0.457 0.000 1.386 363 H HN 0.199 nan 8.280 nan 0.000 0.516 364 F N 0.514 120.448 119.950 -0.027 0.000 2.522 364 F HA 0.162 4.686 4.527 -0.004 0.000 0.324 364 F C 1.077 176.852 175.800 -0.042 0.000 1.077 364 F CA -1.435 56.524 58.000 -0.069 0.000 0.944 364 F CB 1.463 40.477 39.000 0.023 0.000 1.175 364 F HN 0.202 nan 8.300 nan 0.000 0.468 365 D N 0.268 120.779 120.400 0.185 0.000 2.354 365 D HA -0.200 4.437 4.640 -0.005 0.000 0.216 365 D C 0.796 177.140 176.300 0.073 0.000 0.970 365 D CA 0.968 55.026 54.000 0.095 0.000 0.905 365 D CB -0.441 40.400 40.800 0.067 0.000 0.903 365 D HN 0.544 nan 8.370 nan 0.000 0.508 366 N N 1.033 119.781 118.700 0.080 0.000 2.521 366 N HA -0.122 4.615 4.740 -0.005 0.000 0.188 366 N C 1.066 176.600 175.510 0.040 0.000 1.146 366 N CA 0.193 53.264 53.050 0.034 0.000 0.893 366 N CB -0.349 38.133 38.487 -0.007 0.000 0.975 366 N HN 0.332 nan 8.380 nan 0.000 0.451 367 E N 0.099 120.336 120.200 0.062 0.000 2.204 367 E HA 0.016 4.363 4.350 -0.005 0.000 0.194 367 E C 0.178 176.800 176.600 0.036 0.000 0.989 367 E CA 0.621 57.050 56.400 0.049 0.000 0.824 367 E CB 0.252 29.984 29.700 0.053 0.000 0.756 367 E HN 0.490 nan 8.360 nan 0.000 0.477 368 I N 1.553 122.142 120.570 0.031 0.000 2.377 368 I HA 0.045 4.212 4.170 -0.005 0.000 0.293 368 I C 0.076 176.192 176.117 -0.001 0.000 0.987 368 I CA -0.684 60.626 61.300 0.017 0.000 1.185 368 I CB 1.553 39.560 38.000 0.012 0.000 1.341 368 I HN -0.234 nan 8.210 nan 0.000 0.455 369 D N 6.522 126.915 120.400 -0.013 0.000 2.745 369 D HA 0.011 4.648 4.640 -0.005 0.000 0.229 369 D C 1.240 177.499 176.300 -0.069 0.000 1.088 369 D CA 0.225 54.204 54.000 -0.035 0.000 1.054 369 D CB 0.436 41.213 40.800 -0.037 0.000 1.132 369 D HN 0.322 nan 8.370 nan 0.000 0.464 370 M N 0.646 120.209 119.600 -0.061 0.000 2.159 370 M HA -0.110 4.368 4.480 -0.005 0.000 0.263 370 M C 2.060 178.305 176.300 -0.093 0.000 1.063 370 M CA 0.883 56.125 55.300 -0.098 0.000 1.110 370 M CB -1.160 31.424 32.600 -0.027 0.000 1.374 370 M HN 0.392 nan 8.290 nan 0.000 0.411 371 A N 0.308 123.100 122.820 -0.046 0.000 1.902 371 A HA -0.013 4.305 4.320 -0.005 0.000 0.217 371 A C 2.457 180.015 177.584 -0.044 0.000 1.181 371 A CA 1.977 53.997 52.037 -0.028 0.000 0.623 371 A CB -1.453 17.541 19.000 -0.010 0.000 0.818 371 A HN 0.497 nan 8.150 nan 0.000 0.443 372 G N -0.159 108.608 108.800 -0.055 0.000 2.446 372 G HA2 -0.189 3.768 3.960 -0.005 0.000 0.217 372 G HA3 -0.189 3.768 3.960 -0.005 0.000 0.217 372 G C 1.488 176.342 174.900 -0.076 0.000 1.168 372 G CA 1.281 46.351 45.100 -0.051 0.000 0.771 372 G HN 0.483 nan 8.290 nan 0.000 0.551 373 L N 0.684 121.810 121.223 -0.163 0.000 2.046 373 L HA 0.028 4.365 4.340 -0.005 0.000 0.208 373 L C 2.565 179.218 176.870 -0.362 0.000 1.077 373 L CA 2.088 56.735 54.840 -0.322 0.000 0.747 373 L CB -0.655 41.039 42.059 -0.607 0.000 0.896 373 L HN 0.365 nan 8.230 nan 0.000 0.432 374 E N -0.884 119.168 120.200 -0.247 0.000 2.274 374 E HA -0.119 4.228 4.350 -0.005 0.000 0.194 374 E C 1.594 178.233 176.600 0.064 0.000 0.996 374 E CA 0.642 57.030 56.400 -0.020 0.000 0.840 374 E CB 0.048 29.790 29.700 0.070 0.000 0.772 374 E HN 0.468 nan 8.360 nan 0.000 0.491 375 R N 0.026 120.537 120.500 0.018 0.000 2.468 375 R HA 0.092 4.429 4.340 -0.005 0.000 0.280 375 R C 1.752 178.079 176.300 0.045 0.000 0.963 375 R CA 0.305 56.430 56.100 0.041 0.000 1.083 375 R CB 0.534 30.851 30.300 0.028 0.000 1.200 375 R HN 0.054 nan 8.270 nan 0.000 0.541 376 S N -0.848 114.881 115.700 0.048 0.000 2.496 376 S HA 0.077 4.544 4.470 -0.005 0.000 0.224 376 S C 1.575 176.243 174.600 0.113 0.000 0.996 376 S CA 0.617 58.873 58.200 0.093 0.000 0.927 376 S CB 0.436 63.738 63.200 0.169 0.000 0.774 376 S HN 0.442 nan 8.310 nan 0.000 0.524 377 G N 0.936 109.788 108.800 0.086 0.000 2.195 377 G HA2 -0.129 3.828 3.960 -0.005 0.000 0.246 377 G HA3 -0.129 3.828 3.960 -0.005 0.000 0.246 377 G C 0.339 175.263 174.900 0.041 0.000 0.984 377 G CA -0.020 45.126 45.100 0.076 0.000 0.633 377 G HN 1.296 nan 8.290 nan 0.000 0.525 378 A N 0.512 123.305 122.820 -0.044 0.000 2.466 378 A HA 0.627 4.944 4.320 -0.005 0.000 0.238 378 A C 0.928 178.542 177.584 0.051 0.000 1.074 378 A CA 1.471 53.367 52.037 -0.235 0.000 0.774 378 A CB 0.150 18.729 19.000 -0.701 0.000 1.015 378 A HN 1.776 nan 8.150 nan 0.000 0.498 379 T N -0.118 114.415 114.554 -0.035 0.000 2.888 379 T HA 0.651 4.998 4.350 -0.005 0.000 0.284 379 T C -0.241 174.260 174.700 -0.331 0.000 1.017 379 T CA -0.802 61.233 62.100 -0.108 0.000 1.022 379 T CB 1.328 70.137 68.868 -0.098 0.000 1.013 379 T HN 0.782 nan 8.240 nan 0.000 0.465 380 R N 1.392 121.518 120.500 -0.624 0.000 2.460 380 R HA 0.681 5.019 4.340 -0.005 0.000 0.303 380 R C -1.683 174.289 176.300 -0.546 0.000 0.968 380 R CA -0.750 54.741 56.100 -1.015 0.000 0.889 380 R CB 1.397 30.779 30.300 -1.530 0.000 1.123 380 R HN 0.591 nan 8.270 nan 0.000 0.455 381 V N 4.694 124.332 119.914 -0.460 0.000 2.444 381 V HA 0.221 4.338 4.120 -0.005 0.000 0.294 381 V C -0.208 175.733 176.094 -0.255 0.000 1.022 381 V CA -0.993 61.142 62.300 -0.275 0.000 0.850 381 V CB 1.595 33.313 31.823 -0.175 0.000 0.992 381 V HN 0.803 nan 8.190 nan 0.000 0.426 382 N N 3.463 122.044 118.700 -0.198 0.000 2.470 382 N HA 0.158 4.895 4.740 -0.005 0.000 0.268 382 N C 0.572 176.023 175.510 -0.098 0.000 1.136 382 N CA -0.139 52.825 53.050 -0.144 0.000 0.961 382 N CB 1.967 40.387 38.487 -0.111 0.000 1.067 382 N HN 0.413 nan 8.380 nan 0.000 0.468 383 V N 4.060 123.926 119.914 -0.081 0.000 2.500 383 V HA -0.000 4.117 4.120 -0.005 0.000 0.243 383 V C 0.634 176.703 176.094 -0.041 0.000 1.039 383 V CA 1.264 63.533 62.300 -0.051 0.000 1.053 383 V CB -0.385 31.417 31.823 -0.035 0.000 0.695 383 V HN 0.830 nan 8.190 nan 0.000 0.463 384 K N -1.268 119.104 120.400 -0.047 0.000 2.680 384 K HA 0.399 4.717 4.320 -0.005 0.000 0.295 384 K C -3.361 173.204 176.600 -0.058 0.000 1.052 384 K CA -1.761 54.502 56.287 -0.041 0.000 0.863 384 K CB 0.774 33.257 32.500 -0.028 0.000 1.549 384 K HN -0.230 nan 8.250 nan 0.000 0.391 385 P HA 0.064 nan 4.420 nan 0.000 0.265 385 P C -0.924 176.292 177.300 -0.139 0.000 1.193 385 P CA 0.555 63.599 63.100 -0.093 0.000 0.765 385 P CB 0.500 32.162 31.700 -0.063 0.000 0.823 386 Q N -1.054 118.603 119.800 -0.239 0.000 2.468 386 Q HA -0.148 4.189 4.340 -0.005 0.000 0.256 386 Q C -0.763 175.163 176.000 -0.123 0.000 0.984 386 Q CA 1.018 56.658 55.803 -0.273 0.000 1.110 386 Q CB -2.135 26.417 28.738 -0.311 0.000 1.527 386 Q HN 0.238 nan 8.270 nan 0.000 0.535 387 V N 0.625 120.488 119.914 -0.085 0.000 2.524 387 V HA 0.485 4.603 4.120 -0.005 0.000 0.297 387 V C -0.400 175.668 176.094 -0.045 0.000 1.035 387 V CA -0.811 61.466 62.300 -0.038 0.000 0.867 387 V CB 2.156 33.961 31.823 -0.029 0.000 1.004 387 V HN 0.082 nan 8.190 nan 0.000 0.426 388 D N 3.619 124.012 120.400 -0.012 0.000 2.619 388 D HA 0.527 5.164 4.640 -0.005 0.000 0.241 388 D C -1.096 175.172 176.300 -0.053 0.000 1.087 388 D CA -0.480 53.468 54.000 -0.086 0.000 0.851 388 D CB 3.320 44.055 40.800 -0.108 0.000 1.474 388 D HN 0.341 nan 8.370 nan 0.000 0.478 389 L N 2.277 123.397 121.223 -0.172 0.000 2.287 389 L HA 0.449 4.786 4.340 -0.005 0.000 0.287 389 L C -1.616 175.125 176.870 -0.216 0.000 1.022 389 L CA -0.452 54.316 54.840 -0.122 0.000 0.814 389 L CB 0.862 42.844 42.059 -0.128 0.000 1.217 389 L HN 0.309 nan 8.230 nan 0.000 0.420 390 W N 4.035 125.259 121.300 -0.127 0.000 2.475 390 W HA 0.638 5.295 4.660 -0.005 0.000 0.317 390 W C -0.252 176.133 176.519 -0.224 0.000 1.046 390 W CA -0.418 56.816 57.345 -0.185 0.000 1.215 390 W CB 2.152 31.495 29.460 -0.195 0.000 1.335 390 W HN 0.381 nan 8.180 nan 0.000 0.471 391 T N 3.994 118.515 114.554 -0.055 0.000 2.812 391 T HA 0.429 4.776 4.350 -0.005 0.000 0.282 391 T C -0.993 173.598 174.700 -0.182 0.000 0.990 391 T CA -0.617 61.453 62.100 -0.050 0.000 0.960 391 T CB 0.524 69.385 68.868 -0.011 0.000 0.948 391 T HN -0.043 nan 8.240 nan 0.000 0.438 392 F N 1.933 121.942 119.950 0.098 0.000 2.404 392 F HA 0.425 4.949 4.527 -0.005 0.000 0.358 392 F C 1.553 177.387 175.800 0.058 0.000 1.120 392 F CA -0.631 57.415 58.000 0.076 0.000 1.144 392 F CB 0.985 40.019 39.000 0.058 0.000 1.133 392 F HN 0.791 nan 8.300 nan 0.000 0.495 393 G N 1.840 110.742 108.800 0.170 0.000 2.484 393 G HA2 -0.229 3.728 3.960 -0.005 0.000 0.218 393 G HA3 -0.229 3.728 3.960 -0.005 0.000 0.218 393 G C 1.377 176.349 174.900 0.120 0.000 1.130 393 G CA 0.735 45.905 45.100 0.117 0.000 0.784 393 G HN 0.674 nan 8.290 nan 0.000 0.543 394 D N 1.114 121.601 120.400 0.146 0.000 2.144 394 D HA -0.144 4.493 4.640 -0.005 0.000 0.199 394 D C 2.208 178.558 176.300 0.084 0.000 0.984 394 D CA 1.951 56.012 54.000 0.101 0.000 0.834 394 D CB -1.023 39.831 40.800 0.090 0.000 0.955 394 D HN 0.396 nan 8.370 nan 0.000 0.465 395 T N -5.231 109.389 114.554 0.111 0.000 3.014 395 T HA 0.432 4.779 4.350 -0.005 0.000 0.250 395 T C 1.812 176.571 174.700 0.098 0.000 1.060 395 T CA 0.552 62.701 62.100 0.081 0.000 1.040 395 T CB 0.295 69.195 68.868 0.053 0.000 0.971 395 T HN 0.424 nan 8.240 nan 0.000 0.497 396 G N 1.794 110.672 108.800 0.130 0.000 2.176 396 G HA2 -0.244 3.713 3.960 -0.005 0.000 0.253 396 G HA3 -0.244 3.713 3.960 -0.005 0.000 0.253 396 G C 0.187 175.173 174.900 0.145 0.000 0.979 396 G CA -0.076 45.095 45.100 0.118 0.000 0.641 396 G HN 0.667 nan 8.290 nan 0.000 0.530 397 R N 0.451 121.059 120.500 0.181 0.000 2.457 397 R HA 0.632 4.970 4.340 -0.005 0.000 0.284 397 R C -0.315 176.125 176.300 0.233 0.000 1.024 397 R CA 0.024 56.239 56.100 0.192 0.000 1.025 397 R CB 1.223 31.617 30.300 0.157 0.000 1.063 397 R HN 0.219 nan 8.270 nan 0.000 0.493 398 S N 2.139 117.934 115.700 0.157 0.000 2.566 398 S HA 0.590 5.057 4.470 -0.005 0.000 0.298 398 S C -0.597 174.010 174.600 0.012 0.000 1.083 398 S CA -0.779 57.450 58.200 0.049 0.000 0.978 398 S CB 1.534 64.656 63.200 -0.130 0.000 1.073 398 S HN 0.310 nan 8.310 nan 0.000 0.491 399 I N 1.966 122.575 120.570 0.065 0.000 2.608 399 I HA 0.458 4.625 4.170 -0.005 0.000 0.295 399 I C -0.620 175.533 176.117 0.060 0.000 1.049 399 I CA -0.806 60.536 61.300 0.071 0.000 1.063 399 I CB 1.644 39.736 38.000 0.152 0.000 1.248 399 I HN 0.596 nan 8.210 nan 0.000 0.424 400 I N 5.178 125.763 120.570 0.026 0.000 2.325 400 I HA 0.301 4.468 4.170 -0.005 0.000 0.291 400 I C -0.184 175.994 176.117 0.102 0.000 1.019 400 I CA -0.606 60.725 61.300 0.051 0.000 1.302 400 I CB 1.380 39.392 38.000 0.019 0.000 1.401 400 I HN 0.130 nan 8.210 nan 0.000 0.485 401 V N 7.670 127.685 119.914 0.169 0.000 2.398 401 V HA 0.382 4.499 4.120 -0.005 0.000 0.286 401 V C 0.123 176.285 176.094 0.113 0.000 1.026 401 V CA -0.622 61.773 62.300 0.159 0.000 0.868 401 V CB 1.709 33.671 31.823 0.233 0.000 0.982 401 V HN 0.478 nan 8.190 nan 0.000 0.443 402 L N 3.713 124.980 121.223 0.073 0.000 2.292 402 L HA 0.392 4.729 4.340 -0.005 0.000 0.284 402 L C 1.061 177.960 176.870 0.048 0.000 1.065 402 L CA -0.219 54.647 54.840 0.043 0.000 0.806 402 L CB 1.440 43.518 42.059 0.032 0.000 1.175 402 L HN 0.849 nan 8.230 nan 0.000 0.431 403 S N 1.495 117.192 115.700 -0.005 0.000 3.521 403 S HA -0.204 4.263 4.470 -0.005 0.000 0.328 403 S C 0.620 175.320 174.600 0.167 0.000 1.165 403 S CA 1.152 59.347 58.200 -0.009 0.000 0.941 403 S CB -1.284 61.961 63.200 0.076 0.000 0.951 403 S HN 0.932 nan 8.310 nan 0.000 0.539 404 E N -1.539 118.752 120.200 0.152 0.000 2.403 404 E HA -0.291 4.056 4.350 -0.005 0.000 0.241 404 E C 1.023 177.735 176.600 0.187 0.000 1.201 404 E CA 0.703 57.241 56.400 0.230 0.000 0.721 404 E CB -2.065 27.835 29.700 0.333 0.000 1.245 404 E HN 1.433 nan 8.360 nan 0.000 0.392 405 G N -0.634 108.247 108.800 0.135 0.000 2.199 405 G HA2 -0.358 3.599 3.960 -0.005 0.000 0.254 405 G HA3 -0.358 3.599 3.960 -0.005 0.000 0.254 405 G C 0.424 175.384 174.900 0.100 0.000 0.982 405 G CA 0.506 45.662 45.100 0.094 0.000 0.632 405 G HN 0.225 nan 8.290 nan 0.000 0.529 406 R N 0.331 120.923 120.500 0.153 0.000 2.583 406 R HA 0.633 4.970 4.340 -0.005 0.000 0.268 406 R C 1.399 177.749 176.300 0.083 0.000 1.101 406 R CA -0.484 55.688 56.100 0.119 0.000 1.180 406 R CB 0.166 30.581 30.300 0.193 0.000 1.128 406 R HN 0.676 nan 8.270 nan 0.000 0.568 407 L N 2.094 123.328 121.223 0.019 0.000 2.584 407 L HA 0.079 4.417 4.340 -0.005 0.000 0.272 407 L C 0.622 177.498 176.870 0.009 0.000 1.195 407 L CA -0.214 54.620 54.840 -0.011 0.000 0.920 407 L CB 0.104 42.118 42.059 -0.074 0.000 1.173 407 L HN 0.690 nan 8.230 nan 0.000 0.489 408 L N 2.063 123.296 121.223 0.018 0.000 2.270 408 L HA 0.021 4.358 4.340 -0.005 0.000 0.210 408 L C 2.296 179.176 176.870 0.017 0.000 1.104 408 L CA 1.188 56.044 54.840 0.026 0.000 0.804 408 L CB -1.110 40.966 42.059 0.029 0.000 0.937 408 L HN 0.820 nan 8.230 nan 0.000 0.450 409 N N 1.488 120.192 118.700 0.006 0.000 2.120 409 N HA -0.212 4.525 4.740 -0.005 0.000 0.188 409 N C 1.720 177.226 175.510 -0.006 0.000 1.024 409 N CA 2.170 55.231 53.050 0.018 0.000 0.852 409 N CB -0.890 37.626 38.487 0.048 0.000 1.003 409 N HN 0.514 nan 8.380 nan 0.000 0.424 410 L N -0.112 121.071 121.223 -0.068 0.000 2.240 410 L HA 0.164 4.501 4.340 -0.005 0.000 0.211 410 L C 2.616 179.493 176.870 0.012 0.000 1.106 410 L CA 0.928 55.721 54.840 -0.078 0.000 0.793 410 L CB -0.476 41.432 42.059 -0.251 0.000 0.927 410 L HN 0.320 nan 8.230 nan 0.000 0.446 411 G N -0.362 108.462 108.800 0.040 0.000 2.404 411 G HA2 -0.192 3.766 3.960 -0.005 0.000 0.214 411 G HA3 -0.192 3.766 3.960 -0.005 0.000 0.214 411 G C 1.372 176.285 174.900 0.022 0.000 1.189 411 G CA 0.342 45.493 45.100 0.085 0.000 0.789 411 G HN 0.267 nan 8.290 nan 0.000 0.533 412 N N 0.649 119.356 118.700 0.012 0.000 2.415 412 N HA 0.222 4.959 4.740 -0.005 0.000 0.176 412 N C 1.040 176.563 175.510 0.021 0.000 1.042 412 N CA 0.775 53.826 53.050 0.002 0.000 0.902 412 N CB 0.653 39.141 38.487 0.002 0.000 0.986 412 N HN 0.409 nan 8.380 nan 0.000 0.447 413 A N 0.082 122.923 122.820 0.035 0.000 3.955 413 A HA 0.406 4.723 4.320 -0.005 0.000 0.175 413 A C 0.649 178.269 177.584 0.061 0.000 0.682 413 A CA 0.157 52.226 52.037 0.052 0.000 0.834 413 A CB -0.067 18.970 19.000 0.062 0.000 1.657 413 A HN 0.120 nan 8.150 nan 0.000 0.820 414 T N -2.452 112.149 114.554 0.078 0.000 3.182 414 T HA 0.519 4.866 4.350 -0.005 0.000 0.277 414 T C 1.022 175.753 174.700 0.052 0.000 1.013 414 T CA 1.213 63.359 62.100 0.078 0.000 0.900 414 T CB -0.503 68.427 68.868 0.103 0.000 1.098 414 T HN 2.556 nan 8.240 nan 0.000 0.543 415 G N 1.544 110.364 108.800 0.032 0.000 2.698 415 G HA2 -0.195 3.762 3.960 -0.005 0.000 0.233 415 G HA3 -0.195 3.762 3.960 -0.005 0.000 0.233 415 G C -0.536 174.421 174.900 0.095 0.000 1.352 415 G CA -0.555 44.530 45.100 -0.026 0.000 0.879 415 G HN 0.807 nan 8.290 nan 0.000 0.567 416 H N 1.884 120.946 119.070 -0.014 0.000 2.852 416 H HA 0.308 4.861 4.556 -0.005 0.000 0.362 416 H C -1.503 173.770 175.328 -0.092 0.000 1.122 416 H CA -0.333 55.692 56.048 -0.039 0.000 1.419 416 H CB 0.595 30.317 29.762 -0.067 0.000 1.401 416 H HN 0.485 nan 8.280 nan 0.000 0.609 417 P HA -0.011 nan 4.420 nan 0.000 0.272 417 P C 0.177 177.455 177.300 -0.038 0.000 1.230 417 P CA -0.207 62.805 63.100 -0.146 0.000 0.788 417 P CB 1.094 32.523 31.700 -0.452 0.000 0.949 418 S N 0.853 116.555 115.700 0.004 0.000 2.374 418 S HA -0.201 4.266 4.470 -0.005 0.000 0.227 418 S C 1.527 176.147 174.600 0.034 0.000 1.037 418 S CA 1.300 59.514 58.200 0.023 0.000 1.024 418 S CB -1.113 62.126 63.200 0.064 0.000 0.861 418 S HN 0.541 nan 8.310 nan 0.000 0.456 419 F N 1.889 121.819 119.950 -0.035 0.000 2.216 419 F HA -0.098 4.430 4.527 0.001 0.000 0.300 419 F C 2.079 177.842 175.800 -0.061 0.000 1.085 419 F CA 0.739 58.738 58.000 -0.001 0.000 1.326 419 F CB -0.174 38.832 39.000 0.010 0.000 1.027 419 F HN -0.038 nan 8.300 nan 0.000 0.497 420 V N -0.068 119.874 119.914 0.047 0.000 2.307 420 V HA -0.305 3.812 4.120 -0.005 0.000 0.245 420 V C 2.346 178.325 176.094 -0.192 0.000 1.045 420 V CA 1.591 63.857 62.300 -0.055 0.000 1.024 420 V CB -0.510 31.300 31.823 -0.022 0.000 0.651 420 V HN 0.244 nan 8.190 nan 0.000 0.449 421 M N -0.188 119.288 119.600 -0.207 0.000 2.446 421 M HA -0.095 4.382 4.480 -0.005 0.000 0.263 421 M C 2.373 178.433 176.300 -0.401 0.000 1.066 421 M CA 1.389 56.413 55.300 -0.459 0.000 1.087 421 M CB -1.672 30.608 32.600 -0.533 0.000 1.406 421 M HN 0.443 nan 8.290 nan 0.000 0.459 422 S N 0.583 116.133 115.700 -0.251 0.000 2.402 422 S HA -0.114 4.353 4.470 -0.005 0.000 0.229 422 S C 1.700 176.195 174.600 -0.174 0.000 1.021 422 S CA 1.294 59.418 58.200 -0.127 0.000 0.974 422 S CB -0.039 63.096 63.200 -0.107 0.000 0.800 422 S HN 0.447 nan 8.310 nan 0.000 0.484 423 N N 1.369 119.788 118.700 -0.468 0.000 2.058 423 N HA 0.006 4.743 4.740 -0.005 0.000 0.191 423 N C 1.967 177.372 175.510 -0.174 0.000 1.037 423 N CA 1.738 54.524 53.050 -0.440 0.000 0.848 423 N CB -0.725 37.462 38.487 -0.500 0.000 1.021 423 N HN 0.317 nan 8.380 nan 0.000 0.422 424 S N 0.107 115.698 115.700 -0.182 0.000 2.368 424 S HA -0.045 4.422 4.470 -0.005 0.000 0.225 424 S C 1.473 176.166 174.600 0.155 0.000 1.030 424 S CA 0.866 59.021 58.200 -0.075 0.000 0.999 424 S CB -0.296 62.777 63.200 -0.212 0.000 0.844 424 S HN 0.242 nan 8.310 nan 0.000 0.459 425 F N 1.375 121.317 119.950 -0.014 0.000 2.512 425 F HA 0.347 4.871 4.527 -0.005 0.000 0.296 425 F C 2.396 178.189 175.800 -0.011 0.000 1.110 425 F CA -0.466 57.531 58.000 -0.004 0.000 1.446 425 F CB -1.293 37.701 39.000 -0.010 0.000 1.092 425 F HN 0.163 nan 8.300 nan 0.000 0.554 426 A N 0.509 123.431 122.820 0.170 0.000 1.898 426 A HA -0.191 4.126 4.320 -0.005 0.000 0.216 426 A C 2.043 179.673 177.584 0.076 0.000 1.181 426 A CA 1.792 53.890 52.037 0.101 0.000 0.620 426 A CB -1.057 18.005 19.000 0.103 0.000 0.819 426 A HN 0.392 nan 8.150 nan 0.000 0.442 427 N N -0.737 118.004 118.700 0.069 0.000 2.069 427 N HA -0.224 4.513 4.740 -0.005 0.000 0.191 427 N C 1.993 177.542 175.510 0.065 0.000 1.031 427 N CA 1.632 54.714 53.050 0.052 0.000 0.852 427 N CB -0.180 38.333 38.487 0.043 0.000 1.018 427 N HN 0.666 nan 8.380 nan 0.000 0.423 428 Q N -0.001 119.864 119.800 0.109 0.000 2.167 428 Q HA -0.061 4.276 4.340 -0.005 0.000 0.202 428 Q C 1.591 177.603 176.000 0.020 0.000 0.970 428 Q CA 1.330 57.181 55.803 0.080 0.000 0.855 428 Q CB 0.129 28.940 28.738 0.122 0.000 0.911 428 Q HN 0.286 nan 8.270 nan 0.000 0.438 429 T N 0.455 115.019 114.554 0.016 0.000 2.737 429 T HA -0.073 4.274 4.350 -0.005 0.000 0.265 429 T C 1.688 176.353 174.700 -0.059 0.000 1.038 429 T CA 1.242 63.320 62.100 -0.037 0.000 1.144 429 T CB -0.182 68.668 68.868 -0.030 0.000 0.866 429 T HN 0.246 nan 8.240 nan 0.000 0.434 430 I N 1.492 122.047 120.570 -0.025 0.000 2.194 430 I HA -0.250 3.918 4.170 -0.005 0.000 0.246 430 I C 2.852 178.956 176.117 -0.022 0.000 1.093 430 I CA 1.315 62.600 61.300 -0.025 0.000 1.355 430 I CB -0.418 37.590 38.000 0.015 0.000 1.046 430 I HN 0.203 nan 8.210 nan 0.000 0.413 431 A N -0.316 122.498 122.820 -0.010 0.000 1.930 431 A HA -0.207 4.110 4.320 -0.005 0.000 0.217 431 A C 2.293 179.847 177.584 -0.049 0.000 1.175 431 A CA 1.240 53.267 52.037 -0.017 0.000 0.627 431 A CB -0.435 18.564 19.000 -0.002 0.000 0.815 431 A HN 0.398 nan 8.150 nan 0.000 0.443 432 Q N -0.398 119.371 119.800 -0.050 0.000 2.084 432 Q HA -0.113 4.224 4.340 -0.005 0.000 0.202 432 Q C 2.153 178.138 176.000 -0.025 0.000 0.978 432 Q CA 1.362 57.130 55.803 -0.059 0.000 0.844 432 Q CB -0.312 28.378 28.738 -0.080 0.000 0.898 432 Q HN 0.773 nan 8.270 nan 0.000 0.426 433 I N 0.977 121.514 120.570 -0.055 0.000 2.142 433 I HA -0.270 3.898 4.170 -0.005 0.000 0.240 433 I C 2.286 178.420 176.117 0.028 0.000 1.078 433 I CA 1.060 62.331 61.300 -0.048 0.000 1.343 433 I CB -0.219 37.647 38.000 -0.222 0.000 1.046 433 I HN 0.132 nan 8.210 nan 0.000 0.405 434 E N 0.706 120.916 120.200 0.018 0.000 2.051 434 E HA -0.199 4.148 4.350 -0.005 0.000 0.192 434 E C 2.343 178.962 176.600 0.032 0.000 0.991 434 E CA 1.251 57.694 56.400 0.072 0.000 0.799 434 E CB -0.430 29.333 29.700 0.105 0.000 0.748 434 E HN 0.486 nan 8.360 nan 0.000 0.449 435 L N -0.176 120.966 121.223 -0.134 0.000 2.083 435 L HA -0.128 4.209 4.340 -0.005 0.000 0.209 435 L C 2.462 179.314 176.870 -0.029 0.000 1.083 435 L CA 1.024 55.683 54.840 -0.303 0.000 0.752 435 L CB -0.266 41.608 42.059 -0.308 0.000 0.899 435 L HN 0.329 nan 8.230 nan 0.000 0.433 436 W N 0.528 121.746 121.300 -0.137 0.000 2.481 436 W HA -0.157 4.501 4.660 -0.004 0.000 0.293 436 W C 2.292 178.778 176.519 -0.056 0.000 1.201 436 W CA 1.708 58.992 57.345 -0.102 0.000 1.328 436 W CB 0.056 29.452 29.460 -0.106 0.000 1.112 436 W HN 0.246 nan 8.180 nan 0.000 0.546 437 T N -1.931 112.617 114.554 -0.010 0.000 3.065 437 T HA 0.127 4.474 4.350 -0.005 0.000 0.252 437 T C 0.997 175.657 174.700 -0.066 0.000 1.099 437 T CA 0.421 62.465 62.100 -0.095 0.000 1.063 437 T CB -0.052 68.836 68.868 0.034 0.000 0.948 437 T HN 0.009 nan 8.240 nan 0.000 0.506 438 K N 0.850 121.254 120.400 0.007 0.000 2.676 438 K HA 0.306 4.623 4.320 -0.005 0.000 0.205 438 K C 1.289 177.970 176.600 0.135 0.000 1.084 438 K CA -0.280 56.046 56.287 0.065 0.000 1.057 438 K CB 0.210 32.784 32.500 0.124 0.000 0.791 438 K HN 0.152 nan 8.250 nan 0.000 0.484 439 N N 1.865 120.583 118.700 0.031 0.000 2.104 439 N HA -0.191 4.546 4.740 -0.005 0.000 0.190 439 N C 0.562 176.138 175.510 0.109 0.000 1.024 439 N CA 1.564 54.650 53.050 0.060 0.000 0.853 439 N CB 0.257 38.680 38.487 -0.107 0.000 1.008 439 N HN 0.201 nan 8.380 nan 0.000 0.424 440 D N 0.777 121.187 120.400 0.016 0.000 2.309 440 D HA -0.097 4.541 4.640 -0.005 0.000 0.212 440 D C 1.226 177.522 176.300 -0.006 0.000 0.968 440 D CA 0.678 54.680 54.000 0.003 0.000 0.882 440 D CB -0.167 40.616 40.800 -0.030 0.000 0.918 440 D HN 0.524 nan 8.370 nan 0.000 0.503 441 E N -0.822 119.352 120.200 -0.044 0.000 2.358 441 E HA -0.079 4.268 4.350 -0.005 0.000 0.195 441 E C -0.157 176.238 176.600 -0.342 0.000 1.010 441 E CA 0.318 56.592 56.400 -0.209 0.000 0.856 441 E CB 0.166 29.654 29.700 -0.353 0.000 0.795 441 E HN 0.351 nan 8.360 nan 0.000 0.504 442 Y N 1.134 121.356 120.300 -0.131 0.000 2.342 442 Y HA 0.180 4.727 4.550 -0.005 0.000 0.334 442 Y C 0.532 176.462 175.900 0.049 0.000 1.067 442 Y CA -1.069 56.921 58.100 -0.184 0.000 1.128 442 Y CB 0.940 39.221 38.460 -0.298 0.000 1.200 442 Y HN -0.176 nan 8.280 nan 0.000 0.464 443 D N 0.637 121.250 120.400 0.355 0.000 2.506 443 D HA 0.116 4.753 4.640 -0.005 0.000 0.272 443 D C -0.372 176.140 176.300 0.354 0.000 1.214 443 D CA -0.411 53.770 54.000 0.302 0.000 1.067 443 D CB 0.538 41.480 40.800 0.236 0.000 1.117 443 D HN 0.444 nan 8.370 nan 0.000 0.578 444 N N 1.511 120.339 118.700 0.214 0.000 3.050 444 N HA 0.130 4.868 4.740 -0.005 0.000 0.289 444 N C -0.401 175.190 175.510 0.134 0.000 1.209 444 N CA 0.180 53.331 53.050 0.167 0.000 1.154 444 N CB 0.369 38.901 38.487 0.074 0.000 1.444 444 N HN 0.327 nan 8.380 nan 0.000 0.529 445 E N -0.831 119.484 120.200 0.191 0.000 2.458 445 E HA 0.425 4.772 4.350 -0.005 0.000 0.278 445 E C -0.903 175.727 176.600 0.051 0.000 1.004 445 E CA -0.901 55.513 56.400 0.024 0.000 0.823 445 E CB 2.010 31.592 29.700 -0.196 0.000 1.396 445 E HN -0.100 nan 8.360 nan 0.000 0.463 446 V N 1.942 121.847 119.914 -0.015 0.000 2.439 446 V HA 0.319 4.436 4.120 -0.005 0.000 0.282 446 V C -1.041 175.034 176.094 -0.031 0.000 1.039 446 V CA -0.228 62.134 62.300 0.102 0.000 0.913 446 V CB 0.075 32.016 31.823 0.197 0.000 0.983 446 V HN 0.495 nan 8.190 nan 0.000 0.460 447 Y N 3.533 123.940 120.300 0.179 0.000 2.587 447 Y HA 0.715 5.262 4.550 -0.005 0.000 0.337 447 Y C 0.450 176.444 175.900 0.157 0.000 1.065 447 Y CA -0.950 57.263 58.100 0.188 0.000 1.126 447 Y CB 1.787 40.412 38.460 0.274 0.000 1.279 447 Y HN 0.442 nan 8.280 nan 0.000 0.489 448 R N 0.968 121.655 120.500 0.312 0.000 2.803 448 R HA 0.557 4.894 4.340 -0.005 0.000 0.276 448 R C -1.297 175.127 176.300 0.206 0.000 0.978 448 R CA -1.071 55.158 56.100 0.216 0.000 0.939 448 R CB 1.748 32.151 30.300 0.172 0.000 1.179 448 R HN 0.556 nan 8.270 nan 0.000 0.472 449 L N 3.838 125.147 121.223 0.143 0.000 2.485 449 L HA 0.151 4.489 4.340 -0.005 0.000 0.275 449 L C -1.603 175.312 176.870 0.076 0.000 1.207 449 L CA -1.401 53.497 54.840 0.096 0.000 0.855 449 L CB 0.062 42.144 42.059 0.038 0.000 1.114 449 L HN 0.340 nan 8.230 nan 0.000 0.485 450 P HA -0.028 nan 4.420 nan 0.000 0.270 450 P C 0.029 177.329 177.300 -0.001 0.000 1.223 450 P CA -0.311 62.826 63.100 0.061 0.000 0.785 450 P CB 0.743 32.518 31.700 0.124 0.000 0.923 451 K N 1.511 121.966 120.400 0.090 0.000 2.097 451 K HA -0.202 4.115 4.320 -0.005 0.000 0.206 451 K C 2.095 178.734 176.600 0.065 0.000 1.049 451 K CA 1.248 57.593 56.287 0.097 0.000 0.933 451 K CB -0.435 32.154 32.500 0.149 0.000 0.717 451 K HN 0.601 nan 8.250 nan 0.000 0.442 452 H N 0.455 119.546 119.070 0.036 0.000 2.422 452 H HA -0.134 4.419 4.556 -0.005 0.000 0.298 452 H C 1.847 177.196 175.328 0.035 0.000 1.098 452 H CA 1.350 57.405 56.048 0.013 0.000 1.315 452 H CB -0.342 29.416 29.762 -0.008 0.000 1.382 452 H HN 0.259 nan 8.280 nan 0.000 0.523 453 L N 0.498 121.423 121.223 -0.497 0.000 2.179 453 L HA -0.083 4.254 4.340 -0.005 0.000 0.208 453 L C 2.143 178.954 176.870 -0.099 0.000 1.096 453 L CA 0.849 55.506 54.840 -0.305 0.000 0.779 453 L CB -0.184 41.676 42.059 -0.333 0.000 0.922 453 L HN 0.136 nan 8.230 nan 0.000 0.443 454 D N 0.311 120.668 120.400 -0.073 0.000 2.117 454 D HA -0.175 4.462 4.640 -0.005 0.000 0.198 454 D C 2.074 178.365 176.300 -0.015 0.000 0.982 454 D CA 1.073 55.052 54.000 -0.034 0.000 0.828 454 D CB 0.018 40.805 40.800 -0.021 0.000 0.967 454 D HN 0.309 nan 8.370 nan 0.000 0.464 455 E N 0.441 120.661 120.200 0.034 0.000 2.118 455 E HA -0.199 4.148 4.350 -0.005 0.000 0.195 455 E C 1.967 178.614 176.600 0.078 0.000 0.992 455 E CA 0.853 57.307 56.400 0.090 0.000 0.804 455 E CB -0.001 29.788 29.700 0.148 0.000 0.741 455 E HN 0.230 nan 8.360 nan 0.000 0.458 456 K N 1.028 121.465 120.400 0.061 0.000 2.097 456 K HA -0.108 4.210 4.320 -0.005 0.000 0.205 456 K C 2.016 178.643 176.600 0.045 0.000 1.050 456 K CA 0.974 57.298 56.287 0.063 0.000 0.938 456 K CB 0.114 32.653 32.500 0.066 0.000 0.718 456 K HN -0.025 nan 8.250 nan 0.000 0.442 457 V N 1.620 121.552 119.914 0.031 0.000 2.358 457 V HA -0.192 3.925 4.120 -0.005 0.000 0.246 457 V C 2.554 178.713 176.094 0.109 0.000 1.047 457 V CA 1.814 64.148 62.300 0.056 0.000 1.035 457 V CB -0.571 31.261 31.823 0.014 0.000 0.658 457 V HN 0.504 nan 8.190 nan 0.000 0.452 458 A N 0.167 122.988 122.820 0.003 0.000 1.883 458 A HA -0.280 4.037 4.320 -0.005 0.000 0.217 458 A C 2.413 180.036 177.584 0.065 0.000 1.186 458 A CA 2.187 54.203 52.037 -0.036 0.000 0.624 458 A CB -0.595 18.360 19.000 -0.075 0.000 0.822 458 A HN 0.483 nan 8.150 nan 0.000 0.444 459 R N -0.304 120.236 120.500 0.067 0.000 2.096 459 R HA -0.071 4.266 4.340 -0.005 0.000 0.235 459 R C 1.915 178.238 176.300 0.038 0.000 1.127 459 R CA 1.565 57.708 56.100 0.070 0.000 0.968 459 R CB -0.406 29.942 30.300 0.081 0.000 0.861 459 R HN 0.566 nan 8.270 nan 0.000 0.440 460 I N -0.070 120.490 120.570 -0.017 0.000 2.208 460 I HA -0.286 3.882 4.170 -0.005 0.000 0.245 460 I C 1.728 177.713 176.117 -0.221 0.000 1.097 460 I CA 1.622 62.833 61.300 -0.148 0.000 1.363 460 I CB -0.261 37.567 38.000 -0.288 0.000 1.051 460 I HN 0.321 nan 8.210 nan 0.000 0.413 461 H N -0.833 118.222 119.070 -0.025 0.000 2.448 461 H HA -0.023 4.530 4.556 -0.006 0.000 0.292 461 H C 2.232 177.671 175.328 0.186 0.000 1.035 461 H CA 0.855 56.947 56.048 0.072 0.000 1.349 461 H CB -0.148 29.551 29.762 -0.104 0.000 1.425 461 H HN 0.025 nan 8.280 nan 0.000 0.539 462 V N 0.973 120.998 119.914 0.185 0.000 2.287 462 V HA -0.272 3.846 4.120 -0.005 0.000 0.248 462 V C 2.444 178.607 176.094 0.115 0.000 1.053 462 V CA 2.241 64.622 62.300 0.135 0.000 1.027 462 V CB -0.330 31.554 31.823 0.101 0.000 0.646 462 V HN 0.409 nan 8.190 nan 0.000 0.447 463 E N 0.924 121.180 120.200 0.093 0.000 2.077 463 E HA -0.181 4.166 4.350 -0.005 0.000 0.193 463 E C 2.074 178.727 176.600 0.089 0.000 0.989 463 E CA 1.723 58.172 56.400 0.082 0.000 0.800 463 E CB -0.533 29.199 29.700 0.052 0.000 0.746 463 E HN 0.502 nan 8.360 nan 0.000 0.452 464 A N 0.440 123.329 122.820 0.114 0.000 1.940 464 A HA -0.107 4.210 4.320 -0.005 0.000 0.219 464 A C 2.172 179.829 177.584 0.121 0.000 1.176 464 A CA 1.425 53.556 52.037 0.157 0.000 0.631 464 A CB -0.598 18.570 19.000 0.279 0.000 0.814 464 A HN 0.366 nan 8.150 nan 0.000 0.446 465 L N -1.339 119.948 121.223 0.105 0.000 2.591 465 L HA 0.186 4.523 4.340 -0.005 0.000 0.228 465 L C 1.607 178.460 176.870 -0.028 0.000 1.133 465 L CA 0.491 55.315 54.840 -0.027 0.000 0.880 465 L CB -0.212 41.816 42.059 -0.050 0.000 1.033 465 L HN 0.596 nan 8.230 nan 0.000 0.450 466 G N 0.044 108.852 108.800 0.013 0.000 2.136 466 G HA2 -0.218 3.739 3.960 -0.005 0.000 0.242 466 G HA3 -0.218 3.739 3.960 -0.005 0.000 0.242 466 G C 0.526 175.347 174.900 -0.132 0.000 0.989 466 G CA -0.125 44.971 45.100 -0.007 0.000 0.682 466 G HN 0.504 nan 8.290 nan 0.000 0.522 467 G N -0.953 107.807 108.800 -0.066 0.000 2.503 467 G HA2 0.541 4.498 3.960 -0.005 0.000 0.257 467 G HA3 0.541 4.498 3.960 -0.005 0.000 0.257 467 G C -0.507 174.400 174.900 0.011 0.000 1.214 467 G CA -0.437 44.590 45.100 -0.122 0.000 0.839 467 G HN 0.574 nan 8.290 nan 0.000 0.559 468 H N 0.880 119.962 119.070 0.019 0.000 2.762 468 H HA 0.274 4.827 4.556 -0.005 0.000 0.310 468 H C 0.011 175.346 175.328 0.012 0.000 1.004 468 H CA -0.806 55.251 56.048 0.015 0.000 1.267 468 H CB 1.380 31.148 29.762 0.010 0.000 1.437 468 H HN 0.166 nan 8.280 nan 0.000 0.498 469 L N 2.575 123.877 121.223 0.131 0.000 2.417 469 L HA 0.172 4.509 4.340 -0.005 0.000 0.268 469 L C 0.582 177.479 176.870 0.044 0.000 1.158 469 L CA -0.211 54.668 54.840 0.064 0.000 0.819 469 L CB 0.907 42.992 42.059 0.043 0.000 1.112 469 L HN 0.590 nan 8.230 nan 0.000 0.458 470 T N 2.297 116.858 114.554 0.011 0.000 2.897 470 T HA 0.153 4.500 4.350 -0.005 0.000 0.294 470 T C 0.007 174.697 174.700 -0.018 0.000 1.004 470 T CA -0.397 61.701 62.100 -0.003 0.000 1.106 470 T CB 1.019 69.879 68.868 -0.013 0.000 0.949 470 T HN 0.388 nan 8.240 nan 0.000 0.520 471 K N 3.385 123.785 120.400 -0.001 0.000 2.213 471 K HA 0.399 4.716 4.320 -0.005 0.000 0.270 471 K C -0.321 176.286 176.600 0.010 0.000 1.002 471 K CA -0.651 55.643 56.287 0.012 0.000 0.868 471 K CB 0.565 33.078 32.500 0.023 0.000 1.093 471 K HN 0.517 nan 8.250 nan 0.000 0.454 472 L N 3.628 124.864 121.223 0.021 0.000 2.485 472 L HA 0.044 4.381 4.340 -0.005 0.000 0.275 472 L C 1.013 177.904 176.870 0.036 0.000 1.207 472 L CA -0.042 54.816 54.840 0.030 0.000 0.855 472 L CB 0.660 42.761 42.059 0.070 0.000 1.114 472 L HN 0.825 nan 8.230 nan 0.000 0.485 473 T N -0.935 113.633 114.554 0.024 0.000 2.788 473 T HA 0.083 4.430 4.350 -0.005 0.000 0.287 473 T C 0.999 175.720 174.700 0.035 0.000 1.007 473 T CA -0.634 61.479 62.100 0.022 0.000 1.005 473 T CB 1.064 69.937 68.868 0.008 0.000 1.012 473 T HN 0.683 nan 8.240 nan 0.000 0.530 474 K N 0.380 120.799 120.400 0.031 0.000 2.063 474 K HA -0.210 4.108 4.320 -0.005 0.000 0.208 474 K C 1.915 178.542 176.600 0.044 0.000 1.048 474 K CA 1.980 58.289 56.287 0.037 0.000 0.928 474 K CB -0.188 32.328 32.500 0.027 0.000 0.713 474 K HN 0.742 nan 8.250 nan 0.000 0.442 475 E N 0.564 120.785 120.200 0.035 0.000 2.072 475 E HA -0.158 4.189 4.350 -0.005 0.000 0.190 475 E C 2.141 178.779 176.600 0.064 0.000 0.982 475 E CA 1.242 57.666 56.400 0.041 0.000 0.803 475 E CB -0.110 29.598 29.700 0.013 0.000 0.755 475 E HN 0.374 nan 8.360 nan 0.000 0.453 476 Q N 0.393 120.216 119.800 0.039 0.000 2.050 476 Q HA -0.123 4.214 4.340 -0.005 0.000 0.202 476 Q C 2.303 178.381 176.000 0.130 0.000 0.980 476 Q CA 1.484 57.324 55.803 0.063 0.000 0.840 476 Q CB -0.309 28.444 28.738 0.024 0.000 0.898 476 Q HN 0.344 nan 8.270 nan 0.000 0.424 477 A N 1.197 124.078 122.820 0.103 0.000 1.940 477 A HA -0.278 4.039 4.320 -0.005 0.000 0.219 477 A C 1.926 179.574 177.584 0.107 0.000 1.176 477 A CA 1.740 53.844 52.037 0.111 0.000 0.631 477 A CB -0.563 18.495 19.000 0.097 0.000 0.814 477 A HN 0.465 nan 8.150 nan 0.000 0.446 478 E N -1.827 118.435 120.200 0.103 0.000 2.106 478 E HA -0.229 4.118 4.350 -0.005 0.000 0.192 478 E C 1.798 178.472 176.600 0.122 0.000 0.984 478 E CA 1.278 57.733 56.400 0.093 0.000 0.806 478 E CB -0.291 29.459 29.700 0.082 0.000 0.750 478 E HN 0.728 nan 8.360 nan 0.000 0.458 479 Y N 0.851 121.162 120.300 0.019 0.000 2.242 479 Y HA -0.103 4.444 4.550 -0.005 0.000 0.291 479 Y C 1.823 177.734 175.900 0.018 0.000 1.137 479 Y CA 1.399 59.509 58.100 0.017 0.000 1.181 479 Y CB 0.064 38.533 38.460 0.015 0.000 0.989 479 Y HN 0.035 nan 8.280 nan 0.000 0.527 480 L N -0.590 120.724 121.223 0.152 0.000 2.478 480 L HA 0.109 4.446 4.340 -0.005 0.000 0.223 480 L C 1.487 178.363 176.870 0.010 0.000 1.140 480 L CA 0.734 55.607 54.840 0.054 0.000 0.842 480 L CB -0.916 41.212 42.059 0.114 0.000 0.953 480 L HN 0.476 nan 8.230 nan 0.000 0.452 481 G N 1.561 110.374 108.800 0.021 0.000 2.295 481 G HA2 -0.222 3.735 3.960 -0.005 0.000 0.287 481 G HA3 -0.222 3.735 3.960 -0.005 0.000 0.287 481 G C 0.026 174.939 174.900 0.022 0.000 1.055 481 G CA 0.450 45.558 45.100 0.013 0.000 0.922 481 G HN 0.313 nan 8.290 nan 0.000 0.503 482 V N -3.893 116.048 119.914 0.047 0.000 3.074 482 V HA 0.858 4.975 4.120 -0.005 0.000 0.314 482 V C -0.064 176.053 176.094 0.038 0.000 1.117 482 V CA -1.646 60.678 62.300 0.041 0.000 1.014 482 V CB 2.141 34.027 31.823 0.105 0.000 1.057 482 V HN 0.045 nan 8.190 nan 0.000 0.438 483 D N 0.970 121.365 120.400 -0.008 0.000 2.345 483 D HA 0.329 4.966 4.640 -0.005 0.000 0.247 483 D C 1.271 177.601 176.300 0.051 0.000 1.108 483 D CA -0.145 53.852 54.000 -0.005 0.000 0.894 483 D CB 2.037 42.804 40.800 -0.055 0.000 1.203 483 D HN 0.395 nan 8.370 nan 0.000 0.430 484 V N 2.050 122.015 119.914 0.085 0.000 2.453 484 V HA -0.211 3.907 4.120 -0.005 0.000 0.252 484 V C 1.797 178.018 176.094 0.211 0.000 1.068 484 V CA 1.591 63.985 62.300 0.157 0.000 1.070 484 V CB -0.243 31.639 31.823 0.098 0.000 0.664 484 V HN 0.496 nan 8.190 nan 0.000 0.461 485 E N -0.120 120.120 120.200 0.067 0.000 2.465 485 E HA 0.312 4.659 4.350 -0.005 0.000 0.191 485 E C 0.731 177.208 176.600 -0.205 0.000 1.053 485 E CA 0.675 57.095 56.400 0.033 0.000 0.869 485 E CB 0.611 30.313 29.700 0.004 0.000 0.977 485 E HN 0.641 nan 8.360 nan 0.000 0.483 486 G N 1.177 109.633 108.800 -0.574 0.000 0.000 486 G HA2 0.312 4.269 3.960 -0.005 0.000 0.000 486 G HA3 0.312 4.269 3.960 -0.005 0.000 0.000 486 G C -3.040 171.590 174.900 -0.449 0.000 0.000 486 G CA -0.975 nan 45.100 nan 0.000 0.000 486 G HN -0.194 nan 8.290 nan 0.000 0.000 487 P HA 0.314 nan 4.420 nan 0.000 0.274 487 P C -0.670 176.387 177.300 -0.406 0.000 1.231 487 P CA -0.125 62.760 63.100 -0.358 0.000 0.790 487 P CB 0.681 32.340 31.700 -0.069 0.000 0.951 488 Y N -0.695 119.625 120.300 0.034 0.000 2.467 488 Y HA 0.194 4.742 4.550 -0.005 0.000 0.250 488 Y C 1.035 176.866 175.900 -0.114 0.000 1.155 488 Y CA 0.039 58.127 58.100 -0.020 0.000 1.249 488 Y CB 0.524 38.981 38.460 -0.004 0.000 1.146 488 Y HN 0.056 nan 8.280 nan 0.000 0.524 489 K N 0.552 120.948 120.400 -0.007 0.000 2.435 489 K HA 0.431 4.748 4.320 -0.005 0.000 0.251 489 K C -2.938 173.594 176.600 -0.112 0.000 0.954 489 K CA -2.176 53.984 56.287 -0.213 0.000 0.820 489 K CB 1.278 33.526 32.500 -0.419 0.000 1.292 489 K HN -0.211 nan 8.250 nan 0.000 0.436 490 P HA 0.079 nan 4.420 nan 0.000 0.272 490 P C 0.326 177.569 177.300 -0.096 0.000 1.230 490 P CA -0.089 62.931 63.100 -0.132 0.000 0.788 490 P CB 0.587 32.127 31.700 -0.267 0.000 0.949 491 D N -0.108 120.309 120.400 0.029 0.000 2.182 491 D HA -0.212 4.425 4.640 -0.005 0.000 0.201 491 D C 1.235 177.611 176.300 0.127 0.000 0.986 491 D CA 1.399 55.463 54.000 0.107 0.000 0.847 491 D CB -0.252 40.635 40.800 0.146 0.000 0.942 491 D HN 0.626 nan 8.370 nan 0.000 0.467 492 H N -2.949 116.192 119.070 0.118 0.000 2.524 492 H HA 0.157 4.711 4.556 -0.004 0.000 0.280 492 H C -0.130 175.259 175.328 0.103 0.000 1.018 492 H CA -0.618 55.489 56.048 0.098 0.000 1.165 492 H CB -1.032 28.767 29.762 0.061 0.000 1.411 492 H HN 0.155 nan 8.280 nan 0.000 0.569 493 Y N 2.136 122.221 120.300 -0.359 0.000 2.597 493 Y HA 0.023 4.570 4.550 -0.005 0.000 0.336 493 Y C 1.031 176.822 175.900 -0.181 0.000 1.216 493 Y CA -0.067 57.814 58.100 -0.365 0.000 1.463 493 Y CB 0.652 38.792 38.460 -0.533 0.000 1.303 493 Y HN 0.167 nan 8.280 nan 0.000 0.576 494 R N 3.518 123.574 120.500 -0.742 0.000 2.365 494 R HA 0.102 4.439 4.340 -0.005 0.000 0.223 494 R C -0.904 175.295 176.300 -0.168 0.000 0.899 494 R CA -0.153 55.775 56.100 -0.287 0.000 1.059 494 R CB 0.085 30.271 30.300 -0.191 0.000 1.086 494 R HN 0.807 nan 8.270 nan 0.000 0.522 495 Y N 0.000 119.946 120.300 -0.590 0.000 2.660 495 Y HA 0.000 4.547 4.550 -0.004 0.000 0.201 495 Y CA 0.000 58.006 58.100 -0.157 0.000 1.940 495 Y CB 0.000 38.524 38.460 0.106 0.000 1.050 495 Y HN 0.000 nan 8.280 nan 0.000 0.758