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 3cos_1_A DATA FIRST_RESID 2 DATA SEQUENCE GTKGKVIKCK AAIAWEAGKP LCIEEVEVAP PKAHEVRIQI IATSLCHTDA DATA SEQUENCE TVIDSKFEGL AFPVIVGHEA AGIVESIGPG VTNVKPGDKV IPLYAPLCRK DATA SEQUENCE CKFCLSPLTN LCGKISNLKS PASDQQLMED KTSRFTCKGK PVYHFFGTST DATA SEQUENCE FSQYTVVSDI NLAKIDDDAN LERVCLLGCG FSTGYGAAIN NAKVTPGSTC DATA SEQUENCE AVFGLGGVGL SAVMGCKAAG ASRIIGIDIN SEKFVKAKAL GATDCLNPRD DATA SEQUENCE LHKPIQEVII ELTKGGVDFA LDCAGGSETM KAALDCTTAG WGSCTFIGVA DATA SEQUENCE AGSKGLTVFP EELIIGRTIN GTFFGGWKSV DSIPKLVTDY KNKKFNLDAL DATA SEQUENCE VTHTLPFDKI SEAFDLMNQG KSIRTILIF 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 2 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 2 G C 0.000 174.880 174.900 -0.034 0.000 0.946 2 G CA 0.000 45.088 45.100 -0.020 0.000 0.502 3 T N -1.460 113.066 114.554 -0.046 0.000 3.081 3 T HA 0.202 4.552 4.350 -0.000 0.000 0.250 3 T C 0.953 175.612 174.700 -0.068 0.000 1.100 3 T CA 0.108 62.162 62.100 -0.077 0.000 1.038 3 T CB 0.133 68.921 68.868 -0.134 0.000 0.962 3 T HN 0.498 nan 8.240 nan 0.000 0.516 4 K N 1.509 121.883 120.400 -0.044 0.000 2.472 4 K HA 0.287 4.607 4.320 -0.000 0.000 0.280 4 K C 1.364 177.942 176.600 -0.037 0.000 1.028 4 K CA 0.984 57.249 56.287 -0.036 0.000 1.045 4 K CB -0.435 32.051 32.500 -0.023 0.000 0.902 4 K HN 0.429 nan 8.250 nan 0.000 0.478 5 G N 3.200 111.977 108.800 -0.039 0.000 2.184 5 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.264 5 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.264 5 G C -0.277 174.599 174.900 -0.041 0.000 0.975 5 G CA 0.264 45.342 45.100 -0.036 0.000 0.642 5 G HN 0.553 nan 8.290 nan 0.000 0.536 6 K N 0.284 120.653 120.400 -0.053 0.000 2.156 6 K HA 0.635 4.955 4.320 -0.000 0.000 0.250 6 K C 0.469 177.026 176.600 -0.072 0.000 0.955 6 K CA -0.860 55.393 56.287 -0.056 0.000 0.855 6 K CB 2.352 34.817 32.500 -0.059 0.000 1.101 6 K HN 0.074 nan 8.250 nan 0.000 0.434 7 V N 3.273 123.151 119.914 -0.060 0.000 2.585 7 V HA 0.077 4.197 4.120 -0.000 0.000 0.296 7 V C 0.690 176.728 176.094 -0.093 0.000 1.035 7 V CA 0.049 62.310 62.300 -0.064 0.000 1.084 7 V CB 0.068 31.869 31.823 -0.036 0.000 0.953 7 V HN 0.511 nan 8.190 nan 0.000 0.483 8 I N 5.404 125.897 120.570 -0.129 0.000 2.359 8 I HA 0.377 4.547 4.170 -0.000 0.000 0.294 8 I C 0.175 176.233 176.117 -0.098 0.000 0.987 8 I CA -0.582 60.601 61.300 -0.195 0.000 1.225 8 I CB 1.356 39.093 38.000 -0.438 0.000 1.366 8 I HN 0.545 nan 8.210 nan 0.000 0.466 9 K N 6.055 126.416 120.400 -0.065 0.000 2.211 9 K HA 0.589 4.909 4.320 -0.000 0.000 0.275 9 K C -0.724 175.893 176.600 0.027 0.000 1.024 9 K CA -0.459 55.830 56.287 0.002 0.000 0.887 9 K CB 1.358 33.867 32.500 0.014 0.000 1.084 9 K HN 0.789 nan 8.250 nan 0.000 0.463 10 C N -1.057 118.290 119.300 0.078 0.000 3.336 10 C HA 0.822 5.282 4.460 -0.000 0.000 0.339 10 C C -0.575 174.491 174.990 0.126 0.000 1.468 10 C CA -1.181 57.909 59.018 0.120 0.000 1.287 10 C CB 0.554 28.415 27.740 0.203 0.000 1.682 10 C HN 0.771 nan 8.230 nan 0.000 0.451 11 K N -0.175 120.312 120.400 0.145 0.000 2.143 11 K HA 0.912 5.232 4.320 -0.000 0.000 0.272 11 K C -0.162 176.560 176.600 0.203 0.000 1.001 11 K CA 0.263 56.667 56.287 0.195 0.000 0.915 11 K CB 0.872 33.532 32.500 0.267 0.000 1.047 11 K HN 2.411 nan 8.250 nan 0.000 0.458 12 A N 0.168 123.124 122.820 0.227 0.000 2.539 12 A HA 0.818 5.138 4.320 -0.000 0.000 0.296 12 A C -0.590 177.170 177.584 0.293 0.000 1.073 12 A CA -0.224 51.961 52.037 0.246 0.000 0.700 12 A CB 1.480 20.488 19.000 0.013 0.000 1.296 12 A HN 1.821 nan 8.150 nan 0.000 0.405 13 A N 1.568 124.621 122.820 0.388 0.000 2.269 13 A HA 0.651 4.971 4.320 -0.000 0.000 0.302 13 A C -0.393 177.211 177.584 0.033 0.000 1.266 13 A CA -0.125 52.015 52.037 0.171 0.000 0.894 13 A CB -0.394 18.661 19.000 0.091 0.000 1.147 13 A HN 0.666 nan 8.150 nan 0.000 0.537 14 I N 2.262 122.762 120.570 -0.116 0.000 2.377 14 I HA 0.447 4.617 4.170 -0.000 0.000 0.293 14 I C 0.629 176.544 176.117 -0.336 0.000 0.987 14 I CA -0.449 60.636 61.300 -0.357 0.000 1.185 14 I CB 2.010 39.563 38.000 -0.745 0.000 1.341 14 I HN 0.672 nan 8.210 nan 0.000 0.455 15 A N 5.706 128.381 122.820 -0.241 0.000 2.316 15 A HA 0.232 4.552 4.320 -0.000 0.000 0.311 15 A C 0.097 177.702 177.584 0.035 0.000 1.339 15 A CA -0.380 51.637 52.037 -0.034 0.000 0.960 15 A CB -0.141 18.935 19.000 0.127 0.000 1.152 15 A HN 0.938 nan 8.150 nan 0.000 0.547 16 W N 1.437 122.827 121.300 0.150 0.000 2.476 16 W HA 0.124 4.784 4.660 -0.000 0.000 0.281 16 W C 1.132 177.701 176.519 0.084 0.000 1.230 16 W CA 1.099 58.523 57.345 0.130 0.000 1.287 16 W CB 0.391 29.877 29.460 0.043 0.000 1.108 16 W HN 0.811 nan 8.180 nan 0.000 0.567 17 E N -1.288 118.959 120.200 0.079 0.000 2.423 17 E HA 0.600 4.950 4.350 -0.000 0.000 0.280 17 E C -1.042 175.097 176.600 -0.768 0.000 1.030 17 E CA -1.211 54.881 56.400 -0.513 0.000 0.812 17 E CB 0.895 30.458 29.700 -0.229 0.000 1.313 17 E HN -0.182 nan 8.360 nan 0.000 0.456 18 A N 0.340 122.478 122.820 -1.136 0.000 2.445 18 A HA 0.505 4.825 4.320 -0.000 0.000 0.242 18 A C 1.277 178.731 177.584 -0.217 0.000 1.075 18 A CA 0.677 52.387 52.037 -0.545 0.000 0.777 18 A CB -0.684 18.110 19.000 -0.343 0.000 1.013 18 A HN 1.651 nan 8.150 nan 0.000 0.493 19 G N 0.726 109.472 108.800 -0.090 0.000 2.148 19 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.254 19 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.254 19 G C 0.115 174.974 174.900 -0.068 0.000 0.981 19 G CA 0.705 45.769 45.100 -0.060 0.000 0.670 19 G HN 0.732 nan 8.290 nan 0.000 0.528 20 K N 0.463 120.817 120.400 -0.078 0.000 2.267 20 K HA 0.593 4.913 4.320 -0.000 0.000 0.246 20 K C -2.169 174.371 176.600 -0.100 0.000 0.954 20 K CA -1.908 54.339 56.287 -0.067 0.000 0.824 20 K CB 1.720 34.199 32.500 -0.034 0.000 1.167 20 K HN 0.091 nan 8.250 nan 0.000 0.431 21 P HA 0.134 nan 4.420 nan 0.000 0.270 21 P C 0.007 177.214 177.300 -0.155 0.000 1.223 21 P CA -0.269 62.718 63.100 -0.188 0.000 0.785 21 P CB 0.507 32.120 31.700 -0.145 0.000 0.923 22 L N 0.899 121.968 121.223 -0.257 0.000 2.467 22 L HA 0.158 4.498 4.340 -0.000 0.000 0.270 22 L C 0.230 177.058 176.870 -0.071 0.000 1.205 22 L CA -0.069 54.670 54.840 -0.167 0.000 0.828 22 L CB 0.189 42.110 42.059 -0.231 0.000 1.101 22 L HN 0.402 nan 8.230 nan 0.000 0.479 23 C N 3.258 122.568 119.300 0.016 0.000 2.369 23 C HA 0.439 4.899 4.460 -0.000 0.000 0.322 23 C C 0.264 175.307 174.990 0.089 0.000 1.258 23 C CA -0.992 58.085 59.018 0.098 0.000 1.487 23 C CB 0.948 28.868 27.740 0.300 0.000 2.165 23 C HN 0.417 nan 8.230 nan 0.000 0.483 24 I N 4.360 124.969 120.570 0.066 0.000 2.517 24 I HA 0.216 4.386 4.170 -0.000 0.000 0.285 24 I C 0.483 176.690 176.117 0.150 0.000 1.106 24 I CA 1.081 62.444 61.300 0.104 0.000 1.402 24 I CB -0.130 37.917 38.000 0.079 0.000 1.399 24 I HN 0.660 nan 8.210 nan 0.000 0.535 25 E N 4.698 124.998 120.200 0.168 0.000 2.392 25 E HA 0.321 4.671 4.350 -0.000 0.000 0.269 25 E C -0.790 175.902 176.600 0.154 0.000 0.924 25 E CA -0.873 55.637 56.400 0.183 0.000 0.784 25 E CB 2.200 32.046 29.700 0.243 0.000 1.292 25 E HN 0.495 nan 8.360 nan 0.000 0.447 26 E N 1.294 121.579 120.200 0.142 0.000 2.229 26 E HA 0.342 4.692 4.350 -0.000 0.000 0.283 26 E C -0.577 176.093 176.600 0.117 0.000 1.030 26 E CA -0.584 55.888 56.400 0.121 0.000 0.836 26 E CB 0.921 30.682 29.700 0.101 0.000 1.068 26 E HN 0.322 nan 8.360 nan 0.000 0.401 27 V N 0.959 120.936 119.914 0.106 0.000 2.960 27 V HA 0.586 4.706 4.120 -0.000 0.000 0.315 27 V C -0.736 175.425 176.094 0.112 0.000 1.087 27 V CA -1.011 61.353 62.300 0.108 0.000 0.982 27 V CB 1.842 33.716 31.823 0.085 0.000 1.039 27 V HN 0.704 nan 8.190 nan 0.000 0.437 28 E N 1.500 121.770 120.200 0.117 0.000 2.156 28 E HA 0.624 4.974 4.350 -0.000 0.000 0.279 28 E C -1.124 175.544 176.600 0.114 0.000 0.965 28 E CA -0.590 55.861 56.400 0.085 0.000 0.789 28 E CB 2.065 31.799 29.700 0.057 0.000 1.098 28 E HN 0.640 nan 8.360 nan 0.000 0.397 29 V N 2.783 122.737 119.914 0.067 0.000 2.347 29 V HA 0.485 4.605 4.120 -0.000 0.000 0.280 29 V C 0.316 176.374 176.094 -0.061 0.000 1.021 29 V CA -0.888 61.420 62.300 0.014 0.000 0.847 29 V CB 1.089 32.952 31.823 0.067 0.000 0.990 29 V HN 0.818 nan 8.190 nan 0.000 0.444 30 A N 7.874 130.641 122.820 -0.088 0.000 2.386 30 A HA 0.675 4.995 4.320 -0.000 0.000 0.248 30 A C -2.270 175.268 177.584 -0.077 0.000 1.082 30 A CA -1.101 50.892 52.037 -0.073 0.000 0.789 30 A CB -0.126 18.836 19.000 -0.064 0.000 1.025 30 A HN 0.658 nan 8.150 nan 0.000 0.490 31 P HA 0.232 nan 4.420 nan 0.000 0.272 31 P C -2.568 174.703 177.300 -0.048 0.000 1.230 31 P CA -1.067 62.001 63.100 -0.054 0.000 0.788 31 P CB -0.258 31.414 31.700 -0.046 0.000 0.949 32 P HA 0.145 nan 4.420 nan 0.000 0.276 32 P C -0.337 176.945 177.300 -0.031 0.000 1.230 32 P CA 0.164 63.245 63.100 -0.032 0.000 0.776 32 P CB 0.948 32.636 31.700 -0.020 0.000 0.888 33 K N 1.369 121.752 120.400 -0.027 0.000 2.646 33 K HA 0.564 4.884 4.320 -0.000 0.000 0.270 33 K C 0.405 176.989 176.600 -0.027 0.000 1.026 33 K CA -0.871 55.401 56.287 -0.025 0.000 1.043 33 K CB 0.287 32.776 32.500 -0.018 0.000 1.383 33 K HN 0.472 nan 8.250 nan 0.000 0.513 34 A N 1.443 124.245 122.820 -0.030 0.000 2.567 34 A HA -0.058 4.262 4.320 -0.000 0.000 0.240 34 A C -0.083 177.502 177.584 0.002 0.000 1.053 34 A CA 0.444 52.439 52.037 -0.069 0.000 0.755 34 A CB -0.569 18.401 19.000 -0.049 0.000 0.978 34 A HN 0.854 nan 8.150 nan 0.000 0.507 35 H N -0.090 118.973 119.070 -0.012 0.000 2.862 35 H HA -0.127 4.429 4.556 -0.000 0.000 0.290 35 H C -0.067 175.252 175.328 -0.015 0.000 1.211 35 H CA 1.653 57.694 56.048 -0.011 0.000 1.140 35 H CB -1.372 28.384 29.762 -0.010 0.000 1.341 35 H HN 0.901 nan 8.280 nan 0.000 0.392 36 E N -0.503 119.729 120.200 0.052 0.000 2.369 36 E HA 0.683 5.033 4.350 -0.000 0.000 0.270 36 E C -0.422 176.186 176.600 0.014 0.000 0.909 36 E CA -1.027 55.390 56.400 0.028 0.000 0.775 36 E CB 3.039 32.742 29.700 0.004 0.000 1.270 36 E HN -0.021 nan 8.360 nan 0.000 0.445 37 V N 1.625 121.549 119.914 0.017 0.000 2.577 37 V HA 0.392 4.512 4.120 -0.000 0.000 0.303 37 V C -0.530 175.579 176.094 0.024 0.000 1.042 37 V CA -0.803 61.508 62.300 0.018 0.000 0.872 37 V CB 1.744 33.580 31.823 0.022 0.000 0.998 37 V HN 0.542 nan 8.190 nan 0.000 0.423 38 R N 4.257 124.774 120.500 0.028 0.000 2.254 38 R HA 0.705 5.045 4.340 -0.000 0.000 0.318 38 R C -1.116 175.234 176.300 0.082 0.000 1.031 38 R CA -0.293 55.840 56.100 0.055 0.000 0.905 38 R CB 0.745 31.073 30.300 0.046 0.000 1.050 38 R HN 0.719 nan 8.270 nan 0.000 0.456 39 I N 3.408 124.028 120.570 0.084 0.000 2.433 39 I HA 0.188 4.357 4.170 -0.000 0.000 0.292 39 I C -0.191 175.898 176.117 -0.047 0.000 1.001 39 I CA -0.783 60.535 61.300 0.030 0.000 1.119 39 I CB 2.033 40.037 38.000 0.006 0.000 1.289 39 I HN 0.526 nan 8.210 nan 0.000 0.438 40 Q N 6.369 126.076 119.800 -0.156 0.000 2.323 40 Q HA 0.287 4.627 4.340 -0.000 0.000 0.257 40 Q C -0.716 175.053 176.000 -0.384 0.000 1.022 40 Q CA -0.671 54.801 55.803 -0.552 0.000 0.919 40 Q CB 0.786 29.237 28.738 -0.477 0.000 1.220 40 Q HN 0.459 nan 8.270 nan 0.000 0.427 41 I N 5.960 126.247 120.570 -0.472 0.000 2.533 41 I HA -0.083 4.087 4.170 -0.000 0.000 0.284 41 I C 1.101 177.103 176.117 -0.192 0.000 1.109 41 I CA 0.223 61.363 61.300 -0.267 0.000 1.412 41 I CB 0.539 38.395 38.000 -0.240 0.000 1.396 41 I HN 0.790 nan 8.210 nan 0.000 0.543 42 I N 4.507 125.066 120.570 -0.018 0.000 2.729 42 I HA 0.176 4.346 4.170 -0.000 0.000 0.256 42 I C 0.989 177.200 176.117 0.157 0.000 1.115 42 I CA 0.691 62.021 61.300 0.051 0.000 1.446 42 I CB -0.200 37.810 38.000 0.016 0.000 1.176 42 I HN 0.578 nan 8.210 nan 0.000 0.446 43 A N -0.055 122.849 122.820 0.141 0.000 2.455 43 A HA 0.665 4.985 4.320 -0.000 0.000 0.300 43 A C -0.512 177.168 177.584 0.159 0.000 1.040 43 A CA -0.267 51.851 52.037 0.136 0.000 0.697 43 A CB 1.941 20.985 19.000 0.074 0.000 1.265 43 A HN 0.094 nan 8.150 nan 0.000 0.407 44 T N 0.516 115.178 114.554 0.181 0.000 2.916 44 T HA 0.734 5.084 4.350 -0.000 0.000 0.305 44 T C -0.372 174.438 174.700 0.184 0.000 1.119 44 T CA 0.223 62.462 62.100 0.230 0.000 1.008 44 T CB 1.190 70.310 68.868 0.420 0.000 1.129 44 T HN 1.493 nan 8.240 nan 0.000 0.480 45 S N 2.950 118.746 115.700 0.161 0.000 2.677 45 S HA 0.813 5.283 4.470 -0.000 0.000 0.304 45 S C -1.051 173.627 174.600 0.131 0.000 1.108 45 S CA -0.977 57.279 58.200 0.093 0.000 0.944 45 S CB 1.520 64.740 63.200 0.034 0.000 1.127 45 S HN 0.698 nan 8.310 nan 0.000 0.511 46 L N 1.490 122.729 121.223 0.026 0.000 2.264 46 L HA 0.608 4.948 4.340 -0.000 0.000 0.289 46 L C -0.366 176.472 176.870 -0.054 0.000 1.044 46 L CA -0.452 54.376 54.840 -0.020 0.000 0.807 46 L CB 0.695 42.578 42.059 -0.294 0.000 1.192 46 L HN 1.034 nan 8.230 nan 0.000 0.425 47 C N 3.737 123.022 119.300 -0.024 0.000 2.365 47 C HA 0.343 4.803 4.460 -0.000 0.000 0.349 47 C C 1.851 176.899 174.990 0.098 0.000 1.191 47 C CA -0.356 58.694 59.018 0.053 0.000 2.114 47 C CB 0.800 28.582 27.740 0.070 0.000 2.367 47 C HN 1.054 nan 8.230 nan 0.000 0.530 48 H N 1.252 120.361 119.070 0.064 0.000 2.422 48 H HA -0.077 4.479 4.556 -0.000 0.000 0.298 48 H C 1.933 177.315 175.328 0.091 0.000 1.098 48 H CA 2.646 58.730 56.048 0.059 0.000 1.315 48 H CB 0.376 30.176 29.762 0.064 0.000 1.382 48 H HN 0.838 nan 8.280 nan 0.000 0.523 49 T N 0.169 114.892 114.554 0.281 0.000 2.759 49 T HA -0.175 4.175 4.350 -0.000 0.000 0.269 49 T C 1.382 176.144 174.700 0.103 0.000 1.042 49 T CA 1.464 63.683 62.100 0.199 0.000 1.140 49 T CB -0.220 68.773 68.868 0.208 0.000 0.864 49 T HN 0.498 nan 8.240 nan 0.000 0.455 50 D N 1.180 121.682 120.400 0.169 0.000 2.149 50 D HA -0.059 4.581 4.640 -0.000 0.000 0.198 50 D C 2.334 178.676 176.300 0.070 0.000 0.990 50 D CA 1.274 55.298 54.000 0.039 0.000 0.839 50 D CB -0.204 40.703 40.800 0.179 0.000 0.948 50 D HN 0.456 nan 8.370 nan 0.000 0.460 51 A N 0.532 123.441 122.820 0.148 0.000 1.897 51 A HA -0.096 4.224 4.320 -0.000 0.000 0.215 51 A C 2.405 180.021 177.584 0.052 0.000 1.181 51 A CA 1.597 53.749 52.037 0.192 0.000 0.620 51 A CB -0.746 18.298 19.000 0.072 0.000 0.821 51 A HN 0.133 nan 8.150 nan 0.000 0.443 52 T N 0.294 114.875 114.554 0.045 0.000 2.684 52 T HA -0.159 4.191 4.350 -0.000 0.000 0.267 52 T C 1.958 176.523 174.700 -0.225 0.000 1.036 52 T CA 2.198 64.306 62.100 0.014 0.000 1.148 52 T CB -0.686 68.226 68.868 0.073 0.000 0.863 52 T HN 0.628 nan 8.240 nan 0.000 0.436 53 V N 1.351 120.968 119.914 -0.494 0.000 2.970 53 V HA 0.066 4.186 4.120 -0.000 0.000 0.260 53 V C 1.976 177.843 176.094 -0.379 0.000 1.100 53 V CA 1.276 62.980 62.300 -0.994 0.000 1.122 53 V CB -1.201 30.082 31.823 -0.899 0.000 0.721 53 V HN 0.718 nan 8.190 nan 0.000 0.483 54 I N -2.260 118.228 120.570 -0.137 0.000 3.883 54 I HA 0.334 4.504 4.170 -0.000 0.000 0.326 54 I C 0.739 176.938 176.117 0.136 0.000 1.283 54 I CA -0.153 61.224 61.300 0.127 0.000 1.161 54 I CB -0.217 37.825 38.000 0.070 0.000 1.012 54 I HN 0.151 nan 8.210 nan 0.000 0.421 55 D N 1.848 122.308 120.400 0.100 0.000 2.399 55 D HA 0.040 4.680 4.640 -0.000 0.000 0.241 55 D C 0.820 177.202 176.300 0.138 0.000 1.133 55 D CA 0.224 54.287 54.000 0.106 0.000 0.890 55 D CB 1.780 42.654 40.800 0.123 0.000 1.201 55 D HN 0.135 nan 8.370 nan 0.000 0.432 56 S N 2.348 118.092 115.700 0.072 0.000 2.442 56 S HA -0.114 4.356 4.470 -0.000 0.000 0.236 56 S C 1.551 176.196 174.600 0.074 0.000 1.007 56 S CA 0.866 59.094 58.200 0.047 0.000 0.965 56 S CB 0.148 63.350 63.200 0.003 0.000 0.773 56 S HN 0.486 nan 8.310 nan 0.000 0.504 57 K N -0.044 120.414 120.400 0.097 0.000 2.365 57 K HA 0.112 4.432 4.320 -0.000 0.000 0.197 57 K C 0.229 176.899 176.600 0.116 0.000 1.042 57 K CA 0.002 56.340 56.287 0.084 0.000 0.987 57 K CB 0.022 32.567 32.500 0.074 0.000 0.779 57 K HN 0.289 nan 8.250 nan 0.000 0.484 58 F N 2.815 122.787 119.950 0.037 0.000 2.484 58 F HA 0.031 4.558 4.527 -0.000 0.000 0.360 58 F C 0.120 175.945 175.800 0.043 0.000 1.101 58 F CA 0.021 58.044 58.000 0.040 0.000 1.251 58 F CB 0.581 39.614 39.000 0.054 0.000 1.132 58 F HN -0.112 nan 8.300 nan 0.000 0.570 59 E N 2.540 122.405 120.200 -0.558 0.000 2.212 59 E HA 0.494 4.844 4.350 -0.000 0.000 0.268 59 E C 0.314 176.676 176.600 -0.398 0.000 0.902 59 E CA -0.107 56.102 56.400 -0.318 0.000 0.779 59 E CB 1.663 31.221 29.700 -0.237 0.000 1.172 59 E HN 0.899 nan 8.360 nan 0.000 0.409 60 G N 1.904 110.641 108.800 -0.106 0.000 2.176 60 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.232 60 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.232 60 G C -0.340 174.589 174.900 0.049 0.000 0.986 60 G CA -0.266 44.801 45.100 -0.056 0.000 0.643 60 G HN 0.360 nan 8.290 nan 0.000 0.522 61 L N 1.802 123.132 121.223 0.178 0.000 2.292 61 L HA 0.810 5.150 4.340 -0.000 0.000 0.284 61 L C 0.743 177.570 176.870 -0.072 0.000 1.065 61 L CA 0.236 55.107 54.840 0.051 0.000 0.806 61 L CB 1.188 43.261 42.059 0.024 0.000 1.175 61 L HN 0.630 nan 8.230 nan 0.000 0.431 62 A N 4.811 127.456 122.820 -0.292 0.000 2.331 62 A HA 0.617 4.937 4.320 -0.000 0.000 0.283 62 A C -0.905 176.438 177.584 -0.402 0.000 1.142 62 A CA -0.219 51.584 52.037 -0.389 0.000 0.812 62 A CB -0.043 18.366 19.000 -0.986 0.000 1.074 62 A HN 0.561 nan 8.150 nan 0.000 0.497 63 F N 2.218 122.174 119.950 0.010 0.000 2.556 63 F HA 0.571 5.098 4.527 -0.000 0.000 0.327 63 F C -1.732 174.254 175.800 0.309 0.000 1.059 63 F CA -2.076 56.010 58.000 0.143 0.000 0.953 63 F CB 1.563 40.622 39.000 0.099 0.000 1.227 63 F HN 0.394 nan 8.300 nan 0.000 0.478 64 P HA 0.308 nan 4.420 nan 0.000 0.274 64 P C -1.230 176.104 177.300 0.057 0.000 1.237 64 P CA -0.225 62.995 63.100 0.201 0.000 0.793 64 P CB 1.973 33.620 31.700 -0.088 0.000 0.977 65 V N 2.512 122.347 119.914 -0.133 0.000 3.012 65 V HA 0.446 4.566 4.120 -0.000 0.000 0.307 65 V C -0.980 174.977 176.094 -0.228 0.000 1.166 65 V CA -0.988 61.212 62.300 -0.168 0.000 0.974 65 V CB 2.089 33.722 31.823 -0.316 0.000 1.040 65 V HN 0.335 nan 8.190 nan 0.000 0.428 66 I N 6.804 127.244 120.570 -0.217 0.000 2.328 66 I HA 0.470 4.640 4.170 -0.000 0.000 0.287 66 I C 0.435 176.502 176.117 -0.084 0.000 1.012 66 I CA -0.512 60.666 61.300 -0.203 0.000 1.195 66 I CB 1.536 39.276 38.000 -0.434 0.000 1.350 66 I HN 0.640 nan 8.210 nan 0.000 0.464 67 V N 3.395 123.236 119.914 -0.121 0.000 3.700 67 V HA 0.966 5.086 4.120 -0.000 0.000 0.277 67 V C 0.529 176.358 176.094 -0.441 0.000 1.067 67 V CA -0.230 61.890 62.300 -0.299 0.000 0.897 67 V CB 0.722 32.136 31.823 -0.681 0.000 1.231 67 V HN 1.021 nan 8.190 nan 0.000 0.425 68 G N 0.588 108.972 108.800 -0.694 0.000 3.209 68 G HA2 0.077 4.037 3.960 -0.000 0.000 0.686 68 G HA3 0.077 4.037 3.960 -0.000 0.000 0.686 68 G C -0.304 174.581 174.900 -0.025 0.000 1.065 68 G CA 0.193 44.645 45.100 -1.080 0.000 0.812 68 G HN 2.423 nan 8.290 nan 0.000 0.573 69 H N 0.280 119.311 119.070 -0.065 0.000 3.480 69 H HA 0.358 4.914 4.556 -0.000 0.000 0.257 69 H C 0.014 175.389 175.328 0.079 0.000 1.196 69 H CA 0.368 56.448 56.048 0.052 0.000 1.100 69 H CB 0.777 30.558 29.762 0.033 0.000 1.683 69 H HN 0.558 nan 8.280 nan 0.000 0.702 70 E N 1.318 121.412 120.200 -0.177 0.000 2.255 70 E HA 0.648 4.998 4.350 -0.000 0.000 0.245 70 E C -1.218 175.398 176.600 0.027 0.000 0.909 70 E CA -0.526 55.818 56.400 -0.094 0.000 0.747 70 E CB 1.104 30.697 29.700 -0.179 0.000 1.215 70 E HN 0.521 nan 8.360 nan 0.000 0.424 71 A N 2.194 125.043 122.820 0.049 0.000 2.602 71 A HA 0.924 5.244 4.320 -0.000 0.000 0.290 71 A C -1.651 175.961 177.584 0.046 0.000 1.114 71 A CA -0.301 51.782 52.037 0.076 0.000 0.683 71 A CB 1.738 20.806 19.000 0.114 0.000 1.281 71 A HN 0.501 nan 8.150 nan 0.000 0.416 72 A N -0.690 122.158 122.820 0.046 0.000 2.486 72 A HA 0.958 5.278 4.320 -0.000 0.000 0.300 72 A C -0.057 177.537 177.584 0.016 0.000 1.048 72 A CA 0.087 52.138 52.037 0.023 0.000 0.696 72 A CB 1.514 20.522 19.000 0.014 0.000 1.278 72 A HN 2.487 nan 8.150 nan 0.000 0.405 73 G N -0.268 108.531 108.800 -0.002 0.000 2.706 73 G HA2 0.628 4.588 3.960 -0.000 0.000 0.307 73 G HA3 0.628 4.588 3.960 -0.000 0.000 0.307 73 G C -1.602 173.284 174.900 -0.024 0.000 1.307 73 G CA -0.542 44.542 45.100 -0.028 0.000 0.790 73 G HN 0.759 nan 8.290 nan 0.000 0.503 74 I N 0.386 120.933 120.570 -0.039 0.000 2.545 74 I HA 0.338 4.508 4.170 -0.000 0.000 0.292 74 I C -0.166 175.946 176.117 -0.008 0.000 1.040 74 I CA -1.037 60.252 61.300 -0.019 0.000 1.068 74 I CB 2.424 40.413 38.000 -0.017 0.000 1.251 74 I HN 0.136 nan 8.210 nan 0.000 0.424 75 V N 5.918 125.836 119.914 0.007 0.000 2.485 75 V HA -0.023 4.097 4.120 -0.000 0.000 0.287 75 V C 1.265 177.381 176.094 0.037 0.000 1.022 75 V CA 0.361 62.673 62.300 0.021 0.000 1.067 75 V CB 0.823 32.656 31.823 0.017 0.000 0.967 75 V HN 0.847 nan 8.190 nan 0.000 0.479 76 E N 3.589 123.828 120.200 0.065 0.000 2.102 76 E HA 0.006 4.356 4.350 -0.000 0.000 0.190 76 E C 0.680 177.308 176.600 0.045 0.000 0.971 76 E CA 1.110 57.563 56.400 0.089 0.000 0.821 76 E CB 0.727 30.543 29.700 0.193 0.000 0.777 76 E HN 0.831 nan 8.360 nan 0.000 0.460 77 S N -0.269 115.451 115.700 0.034 0.000 2.587 77 S HA 0.556 5.026 4.470 -0.000 0.000 0.269 77 S C -0.436 174.168 174.600 0.007 0.000 1.154 77 S CA -0.910 57.296 58.200 0.011 0.000 0.824 77 S CB 1.042 64.240 63.200 -0.003 0.000 1.118 77 S HN 0.257 nan 8.310 nan 0.000 0.462 78 I N -0.764 119.803 120.570 -0.004 0.000 2.646 78 I HA 0.930 5.100 4.170 -0.000 0.000 0.299 78 I C 0.344 176.447 176.117 -0.024 0.000 1.036 78 I CA -1.010 60.284 61.300 -0.009 0.000 1.074 78 I CB 1.610 39.604 38.000 -0.009 0.000 1.258 78 I HN 0.861 nan 8.210 nan 0.000 0.430 79 G N 3.402 112.183 108.800 -0.031 0.000 2.547 79 G HA2 0.557 4.517 3.960 -0.000 0.000 0.291 79 G HA3 0.557 4.517 3.960 -0.000 0.000 0.291 79 G C -2.752 172.100 174.900 -0.080 0.000 1.211 79 G CA -1.596 43.475 45.100 -0.049 0.000 0.950 79 G HN 0.504 nan 8.290 nan 0.000 0.504 80 P HA 0.156 nan 4.420 nan 0.000 0.262 80 P C 0.945 178.106 177.300 -0.231 0.000 1.182 80 P CA 1.641 64.667 63.100 -0.123 0.000 0.761 80 P CB 0.832 32.471 31.700 -0.102 0.000 0.795 81 G N 1.320 109.997 108.800 -0.206 0.000 2.199 81 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.254 81 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.254 81 G C 0.136 174.903 174.900 -0.222 0.000 0.982 81 G CA -0.108 44.823 45.100 -0.283 0.000 0.632 81 G HN 0.544 nan 8.290 nan 0.000 0.529 82 V N 2.064 121.889 119.914 -0.149 0.000 2.508 82 V HA 0.485 4.605 4.120 -0.000 0.000 0.281 82 V C 1.523 177.610 176.094 -0.011 0.000 1.041 82 V CA 1.354 63.631 62.300 -0.038 0.000 1.016 82 V CB 1.221 33.032 31.823 -0.021 0.000 0.984 82 V HN 0.771 nan 8.190 nan 0.000 0.478 83 T N -0.580 113.986 114.554 0.020 0.000 3.016 83 T HA 0.030 4.380 4.350 -0.000 0.000 0.271 83 T C 1.095 175.807 174.700 0.021 0.000 0.968 83 T CA 0.165 62.275 62.100 0.016 0.000 0.891 83 T CB -0.095 68.785 68.868 0.021 0.000 1.149 83 T HN 0.616 nan 8.240 nan 0.000 0.524 84 N N 2.282 120.999 118.700 0.028 0.000 2.392 84 N HA 0.080 4.820 4.740 -0.000 0.000 0.177 84 N C 0.548 176.069 175.510 0.018 0.000 1.066 84 N CA 0.601 53.666 53.050 0.025 0.000 0.895 84 N CB 0.234 38.739 38.487 0.031 0.000 0.988 84 N HN 0.568 nan 8.380 nan 0.000 0.457 85 V N -2.824 117.099 119.914 0.016 0.000 3.159 85 V HA 0.703 4.823 4.120 -0.000 0.000 0.308 85 V C -0.943 175.156 176.094 0.009 0.000 1.190 85 V CA -1.279 61.029 62.300 0.012 0.000 1.037 85 V CB 2.131 33.962 31.823 0.013 0.000 1.060 85 V HN 0.336 nan 8.190 nan 0.000 0.437 86 K N 0.268 120.672 120.400 0.007 0.000 2.480 86 K HA 0.763 5.083 4.320 -0.000 0.000 0.258 86 K C -3.267 173.338 176.600 0.008 0.000 0.990 86 K CA -2.099 54.191 56.287 0.005 0.000 0.857 86 K CB 1.988 34.490 32.500 0.003 0.000 1.384 86 K HN 0.440 nan 8.250 nan 0.000 0.446 87 P HA -0.020 nan 4.420 nan 0.000 0.262 87 P C 0.514 177.820 177.300 0.011 0.000 1.182 87 P CA 1.674 64.781 63.100 0.012 0.000 0.761 87 P CB 0.444 32.150 31.700 0.010 0.000 0.795 88 G N 2.031 110.839 108.800 0.013 0.000 2.234 88 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.235 88 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.235 88 G C -0.035 174.869 174.900 0.007 0.000 0.997 88 G CA -0.312 44.794 45.100 0.010 0.000 0.623 88 G HN 0.506 nan 8.290 nan 0.000 0.514 89 D N 1.719 122.123 120.400 0.007 0.000 2.443 89 D HA 0.370 5.010 4.640 -0.000 0.000 0.239 89 D C 0.795 177.097 176.300 0.004 0.000 1.136 89 D CA 0.394 54.397 54.000 0.006 0.000 0.879 89 D CB 0.665 41.469 40.800 0.007 0.000 1.195 89 D HN 0.379 nan 8.370 nan 0.000 0.443 90 K N 0.821 121.223 120.400 0.003 0.000 2.322 90 K HA 0.374 4.693 4.320 -0.000 0.000 0.283 90 K C -0.157 176.445 176.600 0.003 0.000 1.042 90 K CA -0.534 55.754 56.287 0.003 0.000 0.958 90 K CB 1.008 33.511 32.500 0.004 0.000 0.984 90 K HN 0.265 nan 8.250 nan 0.000 0.473 91 V N 0.229 120.144 119.914 0.001 0.000 3.007 91 V HA 0.590 4.710 4.120 -0.000 0.000 0.311 91 V C -0.689 175.405 176.094 0.001 0.000 1.120 91 V CA -1.106 61.195 62.300 0.001 0.000 0.980 91 V CB 1.790 33.614 31.823 0.002 0.000 1.033 91 V HN 0.609 nan 8.190 nan 0.000 0.429 92 I N 3.174 123.743 120.570 -0.002 0.000 2.382 92 I HA 0.484 4.654 4.170 -0.000 0.000 0.286 92 I C -2.542 173.565 176.117 -0.018 0.000 1.002 92 I CA -2.113 59.185 61.300 -0.004 0.000 1.135 92 I CB 2.470 40.470 38.000 -0.000 0.000 1.288 92 I HN 0.474 nan 8.210 nan 0.000 0.448 93 P HA 0.211 nan 4.420 nan 0.000 0.268 93 P C -1.009 176.241 177.300 -0.083 0.000 1.205 93 P CA 0.003 63.092 63.100 -0.019 0.000 0.771 93 P CB 0.571 32.287 31.700 0.025 0.000 0.858 94 L N 3.521 124.660 121.223 -0.140 0.000 2.349 94 L HA 0.348 4.688 4.340 -0.000 0.000 0.278 94 L C 1.155 177.830 176.870 -0.325 0.000 0.996 94 L CA -0.777 53.857 54.840 -0.343 0.000 0.825 94 L CB 1.462 43.321 42.059 -0.333 0.000 1.243 94 L HN 0.473 nan 8.230 nan 0.000 0.412 95 Y N 1.672 121.692 120.300 -0.465 0.000 2.457 95 Y HA 0.332 4.882 4.550 0.000 0.000 0.292 95 Y C 0.942 176.615 175.900 -0.379 0.000 1.125 95 Y CA -0.129 57.660 58.100 -0.518 0.000 1.254 95 Y CB -0.150 37.647 38.460 -1.106 0.000 1.012 95 Y HN 0.450 nan 8.280 nan 0.000 0.555 96 A N 3.883 126.236 122.820 -0.779 0.000 2.294 96 A HA 0.473 4.793 4.320 -0.000 0.000 0.316 96 A C -2.531 174.950 177.584 -0.171 0.000 1.359 96 A CA -1.845 49.998 52.037 -0.323 0.000 0.956 96 A CB -0.252 18.387 19.000 -0.602 0.000 1.155 96 A HN 0.185 nan 8.150 nan 0.000 0.544 97 P HA 0.384 nan 4.420 nan 0.000 0.276 97 P C -0.829 176.491 177.300 0.033 0.000 1.252 97 P CA -0.426 62.672 63.100 -0.004 0.000 0.802 97 P CB 1.096 32.810 31.700 0.024 0.000 1.035 98 L N 2.195 123.434 121.223 0.025 0.000 2.492 98 L HA 0.244 4.584 4.340 -0.000 0.000 0.258 98 L C 0.924 177.812 176.870 0.030 0.000 1.028 98 L CA -0.392 54.476 54.840 0.046 0.000 0.900 98 L CB 0.014 42.104 42.059 0.052 0.000 1.191 98 L HN 0.540 nan 8.230 nan 0.000 0.459 99 C N 1.557 120.875 119.300 0.030 0.000 2.481 99 C HA 0.250 4.710 4.460 -0.000 0.000 0.275 99 C C 1.736 176.730 174.990 0.006 0.000 1.419 99 C CA 0.452 59.473 59.018 0.005 0.000 1.773 99 C CB -0.938 26.801 27.740 -0.001 0.000 1.862 99 C HN 0.984 nan 8.230 nan 0.000 0.530 100 R N -0.273 120.243 120.500 0.026 0.000 3.884 100 R HA -0.203 4.136 4.340 -0.000 0.000 0.464 100 R C 1.138 177.447 176.300 0.015 0.000 0.963 100 R CA 1.826 57.941 56.100 0.026 0.000 1.408 100 R CB -1.746 28.566 30.300 0.020 0.000 2.054 100 R HN 0.647 nan 8.270 nan 0.000 0.522 101 K N 0.020 120.422 120.400 0.004 0.000 2.399 101 K HA 0.141 4.461 4.320 -0.000 0.000 0.196 101 K C 1.111 177.697 176.600 -0.023 0.000 1.103 101 K CA 0.774 57.055 56.287 -0.010 0.000 0.986 101 K CB 0.847 33.336 32.500 -0.019 0.000 0.952 101 K HN 0.354 nan 8.250 nan 0.000 0.541 102 C N 1.645 120.932 119.300 -0.022 0.000 2.480 102 C HA 0.270 4.730 4.460 -0.000 0.000 0.358 102 C C 1.954 176.888 174.990 -0.094 0.000 1.309 102 C CA -0.737 58.240 59.018 -0.067 0.000 2.465 102 C CB 1.102 28.808 27.740 -0.056 0.000 2.379 102 C HN 0.499 nan 8.230 nan 0.000 0.642 103 K N 0.167 120.437 120.400 -0.217 0.000 2.147 103 K HA -0.105 4.215 4.320 -0.000 0.000 0.205 103 K C 1.332 177.845 176.600 -0.145 0.000 1.049 103 K CA 1.773 57.922 56.287 -0.229 0.000 0.936 103 K CB -0.440 31.855 32.500 -0.342 0.000 0.722 103 K HN 0.655 nan 8.250 nan 0.000 0.446 104 F N 1.900 121.854 119.950 0.008 0.000 2.113 104 F HA -0.071 4.456 4.527 -0.000 0.000 0.297 104 F C 2.610 178.424 175.800 0.024 0.000 1.103 104 F CA 0.066 58.074 58.000 0.014 0.000 1.248 104 F CB -1.125 37.883 39.000 0.012 0.000 0.999 104 F HN 0.094 nan 8.300 nan 0.000 0.475 105 C N 0.273 119.689 119.300 0.194 0.000 2.422 105 C HA -0.130 4.330 4.460 -0.000 0.000 0.279 105 C C 2.808 177.849 174.990 0.086 0.000 1.305 105 C CA 0.645 59.738 59.018 0.124 0.000 1.757 105 C CB -1.403 26.389 27.740 0.087 0.000 1.962 105 C HN 0.403 nan 8.230 nan 0.000 0.499 106 L N 0.216 121.475 121.223 0.060 0.000 2.478 106 L HA 0.027 4.367 4.340 -0.000 0.000 0.223 106 L C 1.278 178.178 176.870 0.050 0.000 1.140 106 L CA 0.316 55.180 54.840 0.040 0.000 0.842 106 L CB -0.344 41.721 42.059 0.011 0.000 0.953 106 L HN 0.219 nan 8.230 nan 0.000 0.452 107 S N 0.336 116.083 115.700 0.077 0.000 2.525 107 S HA 0.274 4.744 4.470 -0.000 0.000 0.278 107 S C -1.452 173.192 174.600 0.074 0.000 1.234 107 S CA -1.489 56.758 58.200 0.078 0.000 1.058 107 S CB 1.108 64.375 63.200 0.111 0.000 0.983 107 S HN -0.045 nan 8.310 nan 0.000 0.495 108 P HA 0.057 nan 4.420 nan 0.000 0.237 108 P C 0.898 178.220 177.300 0.036 0.000 1.178 108 P CA 0.493 63.621 63.100 0.045 0.000 0.766 108 P CB 0.033 31.754 31.700 0.034 0.000 0.876 109 L N -1.621 119.628 121.223 0.044 0.000 2.558 109 L HA 0.154 4.494 4.340 -0.000 0.000 0.225 109 L C 1.188 178.072 176.870 0.024 0.000 1.128 109 L CA 0.591 55.449 54.840 0.029 0.000 0.868 109 L CB -0.222 41.859 42.059 0.038 0.000 1.006 109 L HN 0.040 nan 8.230 nan 0.000 0.454 110 T N -0.685 113.896 114.554 0.045 0.000 2.853 110 T HA 0.211 4.561 4.350 -0.000 0.000 0.311 110 T C -0.175 174.568 174.700 0.072 0.000 1.307 110 T CA -0.686 61.436 62.100 0.036 0.000 1.019 110 T CB 1.389 70.258 68.868 0.002 0.000 1.264 110 T HN 0.193 nan 8.240 nan 0.000 0.497 111 N N 2.912 121.667 118.700 0.091 0.000 2.214 111 N HA 0.137 4.877 4.740 -0.000 0.000 0.214 111 N C 0.124 175.752 175.510 0.198 0.000 1.132 111 N CA -0.373 52.772 53.050 0.158 0.000 0.856 111 N CB -0.120 38.482 38.487 0.192 0.000 1.020 111 N HN 0.361 nan 8.380 nan 0.000 0.509 112 L N 1.042 122.317 121.223 0.087 0.000 2.452 112 L HA 0.246 4.586 4.340 -0.000 0.000 0.267 112 L C -0.218 176.706 176.870 0.089 0.000 1.188 112 L CA -0.154 54.667 54.840 -0.032 0.000 0.821 112 L CB 0.919 42.739 42.059 -0.397 0.000 1.102 112 L HN 0.320 nan 8.230 nan 0.000 0.470 113 C N 2.878 122.243 119.300 0.108 0.000 2.547 113 C HA 0.616 5.076 4.460 -0.000 0.000 0.313 113 C C 1.596 176.728 174.990 0.237 0.000 1.191 113 C CA -0.189 58.952 59.018 0.205 0.000 1.474 113 C CB 0.847 28.668 27.740 0.135 0.000 2.081 113 C HN 1.002 nan 8.230 nan 0.000 0.476 114 G N 2.935 111.928 108.800 0.321 0.000 2.535 114 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.218 114 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.218 114 G C 1.458 176.426 174.900 0.113 0.000 1.122 114 G CA 0.986 46.228 45.100 0.238 0.000 0.769 114 G HN 0.908 nan 8.290 nan 0.000 0.549 115 K N 0.043 120.493 120.400 0.084 0.000 2.103 115 K HA -0.021 4.299 4.320 -0.000 0.000 0.207 115 K C 0.814 177.444 176.600 0.050 0.000 1.048 115 K CA 0.509 56.827 56.287 0.051 0.000 0.930 115 K CB -0.208 32.317 32.500 0.042 0.000 0.716 115 K HN 0.279 nan 8.250 nan 0.000 0.444 116 I N 2.416 123.019 120.570 0.054 0.000 2.389 116 I HA -0.058 4.111 4.170 -0.000 0.000 0.295 116 I C 1.017 177.146 176.117 0.019 0.000 1.117 116 I CA -0.206 61.111 61.300 0.027 0.000 1.317 116 I CB 1.073 39.066 38.000 -0.011 0.000 1.431 116 I HN 0.272 nan 8.210 nan 0.000 0.521 117 S N 3.415 119.126 115.700 0.018 0.000 2.486 117 S HA -0.009 4.461 4.470 -0.000 0.000 0.220 117 S C 1.036 175.635 174.600 -0.002 0.000 1.011 117 S CA -0.141 58.071 58.200 0.019 0.000 0.921 117 S CB -0.113 63.098 63.200 0.019 0.000 0.785 117 S HN 0.628 nan 8.310 nan 0.000 0.517 118 N N 1.879 120.569 118.700 -0.016 0.000 2.739 118 N HA 0.283 5.023 4.740 -0.000 0.000 0.266 118 N C 0.438 175.920 175.510 -0.046 0.000 1.168 118 N CA -0.189 52.843 53.050 -0.030 0.000 1.055 118 N CB -0.316 38.150 38.487 -0.036 0.000 1.393 118 N HN 0.391 nan 8.380 nan 0.000 0.514 119 L N 2.178 123.374 121.223 -0.046 0.000 2.313 119 L HA -0.076 4.264 4.340 -0.000 0.000 0.214 119 L C 2.233 179.068 176.870 -0.058 0.000 1.119 119 L CA 0.678 55.477 54.840 -0.068 0.000 0.809 119 L CB -0.115 41.908 42.059 -0.059 0.000 0.933 119 L HN 0.514 nan 8.230 nan 0.000 0.449 120 K N -0.977 119.395 120.400 -0.047 0.000 2.217 120 K HA -0.049 4.271 4.320 -0.000 0.000 0.202 120 K C 0.890 177.461 176.600 -0.047 0.000 1.051 120 K CA 0.962 57.220 56.287 -0.047 0.000 0.952 120 K CB 0.044 32.513 32.500 -0.051 0.000 0.736 120 K HN 0.057 nan 8.250 nan 0.000 0.453 121 S N 1.072 116.744 115.700 -0.046 0.000 2.413 121 S HA 0.297 4.767 4.470 -0.000 0.000 0.170 121 S C -2.416 172.166 174.600 -0.030 0.000 1.294 121 S CA -1.247 56.939 58.200 -0.023 0.000 1.201 121 S CB 1.229 64.396 63.200 -0.054 0.000 1.328 121 S HN -0.080 nan 8.310 nan 0.000 0.418 122 P HA -0.072 nan 4.420 nan 0.000 0.216 122 P C 1.378 178.549 177.300 -0.215 0.000 1.150 122 P CA 1.300 64.377 63.100 -0.038 0.000 0.843 122 P CB 0.130 31.846 31.700 0.026 0.000 0.787 123 A N -0.267 122.331 122.820 -0.370 0.000 2.178 123 A HA -0.102 4.218 4.320 -0.000 0.000 0.218 123 A C 1.962 179.199 177.584 -0.579 0.000 1.157 123 A CA 1.740 53.168 52.037 -1.016 0.000 0.689 123 A CB -1.202 17.471 19.000 -0.545 0.000 0.787 123 A HN 0.353 nan 8.150 nan 0.000 0.465 124 S N -1.278 114.308 115.700 -0.190 0.000 2.557 124 S HA 0.147 4.617 4.470 -0.000 0.000 0.223 124 S C 0.206 174.745 174.600 -0.101 0.000 0.969 124 S CA -0.267 57.896 58.200 -0.061 0.000 0.927 124 S CB 0.049 63.293 63.200 0.074 0.000 0.806 124 S HN 0.424 nan 8.310 nan 0.000 0.489 125 D N 1.555 121.871 120.400 -0.140 0.000 2.388 125 D HA 0.247 4.887 4.640 -0.000 0.000 0.254 125 D C -0.022 176.251 176.300 -0.045 0.000 1.111 125 D CA 0.023 53.985 54.000 -0.063 0.000 0.993 125 D CB 0.749 41.534 40.800 -0.026 0.000 1.118 125 D HN 0.230 nan 8.370 nan 0.000 0.502 126 Q N -0.093 119.711 119.800 0.007 0.000 2.487 126 Q HA -0.229 4.111 4.340 -0.000 0.000 0.279 126 Q C 0.530 176.563 176.000 0.056 0.000 1.228 126 Q CA 0.414 56.235 55.803 0.030 0.000 0.873 126 Q CB -1.201 27.579 28.738 0.070 0.000 1.260 126 Q HN 0.549 nan 8.270 nan 0.000 0.471 127 Q N -0.379 119.466 119.800 0.075 0.000 2.424 127 Q HA 0.153 4.493 4.340 -0.000 0.000 0.204 127 Q C 0.402 176.572 176.000 0.285 0.000 0.933 127 Q CA 0.653 56.572 55.803 0.193 0.000 0.929 127 Q CB 0.456 29.254 28.738 0.099 0.000 1.037 127 Q HN 0.443 nan 8.270 nan 0.000 0.511 128 L N -0.033 121.264 121.223 0.123 0.000 2.333 128 L HA 0.410 4.750 4.340 -0.000 0.000 0.263 128 L C -0.071 176.725 176.870 -0.122 0.000 1.014 128 L CA -1.028 53.841 54.840 0.048 0.000 0.820 128 L CB 1.534 43.660 42.059 0.112 0.000 1.352 128 L HN -0.017 nan 8.230 nan 0.000 0.421 129 M N 0.053 119.534 119.600 -0.199 0.000 2.036 129 M HA 0.032 4.512 4.480 -0.000 0.000 0.276 129 M C 1.470 177.728 176.300 -0.071 0.000 1.262 129 M CA 0.283 55.476 55.300 -0.178 0.000 1.097 129 M CB 0.669 33.162 32.600 -0.178 0.000 1.386 129 M HN 0.564 nan 8.290 nan 0.000 0.482 130 E N 0.666 120.837 120.200 -0.049 0.000 2.160 130 E HA -0.178 4.172 4.350 -0.000 0.000 0.195 130 E C 0.938 177.533 176.600 -0.008 0.000 0.991 130 E CA 1.590 57.977 56.400 -0.021 0.000 0.810 130 E CB -0.549 29.143 29.700 -0.013 0.000 0.742 130 E HN 0.762 nan 8.360 nan 0.000 0.466 131 D N -0.326 120.069 120.400 -0.009 0.000 2.324 131 D HA -0.040 4.600 4.640 -0.000 0.000 0.235 131 D C 0.150 176.454 176.300 0.006 0.000 1.095 131 D CA 0.182 54.182 54.000 0.001 0.000 0.871 131 D CB -0.533 40.268 40.800 0.002 0.000 0.906 131 D HN 0.229 nan 8.370 nan 0.000 0.522 132 K N -0.758 119.646 120.400 0.007 0.000 3.129 132 K HA -0.156 4.164 4.320 -0.000 0.000 0.273 132 K C -0.134 176.489 176.600 0.038 0.000 1.123 132 K CA 1.115 57.420 56.287 0.029 0.000 0.800 132 K CB -2.459 30.061 32.500 0.034 0.000 1.238 132 K HN 0.619 nan 8.250 nan 0.000 0.492 133 T N -4.029 110.537 114.554 0.020 0.000 2.888 133 T HA 0.621 4.971 4.350 -0.000 0.000 0.288 133 T C -0.346 174.373 174.700 0.032 0.000 1.063 133 T CA -0.453 61.662 62.100 0.025 0.000 1.010 133 T CB 2.252 71.127 68.868 0.010 0.000 1.214 133 T HN 0.085 nan 8.240 nan 0.000 0.533 134 S N -0.816 114.919 115.700 0.059 0.000 2.537 134 S HA 0.477 4.947 4.470 -0.000 0.000 0.301 134 S C 0.559 175.216 174.600 0.096 0.000 1.092 134 S CA -0.944 57.362 58.200 0.176 0.000 1.048 134 S CB 1.102 64.395 63.200 0.155 0.000 1.053 134 S HN 0.648 nan 8.310 nan 0.000 0.501 135 R N 1.760 122.319 120.500 0.098 0.000 2.317 135 R HA 0.228 4.568 4.340 -0.000 0.000 0.208 135 R C -0.906 175.184 176.300 -0.350 0.000 0.914 135 R CA 0.237 56.218 56.100 -0.198 0.000 1.060 135 R CB -0.533 29.589 30.300 -0.297 0.000 1.015 135 R HN 0.510 nan 8.270 nan 0.000 0.498 136 F N -0.149 119.784 119.950 -0.029 0.000 2.469 136 F HA 0.396 4.923 4.527 -0.000 0.000 0.332 136 F C 0.495 176.263 175.800 -0.054 0.000 1.103 136 F CA -0.583 57.370 58.000 -0.079 0.000 0.979 136 F CB 1.962 40.860 39.000 -0.171 0.000 1.137 136 F HN -0.349 nan 8.300 nan 0.000 0.463 137 T N 1.772 116.436 114.554 0.185 0.000 2.893 137 T HA 0.524 4.874 4.350 -0.000 0.000 0.293 137 T C -1.630 173.140 174.700 0.116 0.000 1.027 137 T CA -0.618 61.548 62.100 0.111 0.000 0.988 137 T CB 1.680 70.595 68.868 0.078 0.000 1.043 137 T HN 0.758 nan 8.240 nan 0.000 0.461 138 C N 3.518 122.895 119.300 0.128 0.000 2.642 138 C HA 0.537 4.997 4.460 -0.000 0.000 0.344 138 C C -0.372 174.760 174.990 0.237 0.000 1.110 138 C CA -0.690 58.438 59.018 0.184 0.000 1.298 138 C CB -0.199 27.661 27.740 0.200 0.000 1.827 138 C HN 1.076 nan 8.230 nan 0.000 0.467 139 K N 4.047 124.557 120.400 0.183 0.000 3.077 139 K HA -0.194 4.126 4.320 -0.000 0.000 0.264 139 K C 0.980 177.642 176.600 0.103 0.000 1.008 139 K CA 1.065 57.431 56.287 0.131 0.000 0.740 139 K CB -1.583 30.991 32.500 0.123 0.000 1.273 139 K HN 1.903 nan 8.250 nan 0.000 0.477 140 G N -0.634 108.220 108.800 0.090 0.000 2.168 140 G HA2 -0.341 3.619 3.960 -0.000 0.000 0.263 140 G HA3 -0.341 3.619 3.960 -0.000 0.000 0.263 140 G C -0.082 174.861 174.900 0.072 0.000 0.977 140 G CA 0.947 46.088 45.100 0.068 0.000 0.659 140 G HN 0.221 nan 8.290 nan 0.000 0.533 141 K N 0.007 120.466 120.400 0.099 0.000 2.385 141 K HA 0.577 4.897 4.320 -0.000 0.000 0.248 141 K C -2.737 173.904 176.600 0.068 0.000 0.955 141 K CA -2.244 54.097 56.287 0.089 0.000 0.816 141 K CB 1.958 34.534 32.500 0.126 0.000 1.250 141 K HN -0.062 nan 8.250 nan 0.000 0.434 142 P HA 0.143 nan 4.420 nan 0.000 0.271 142 P C -0.682 176.559 177.300 -0.098 0.000 1.218 142 P CA -0.394 62.672 63.100 -0.057 0.000 0.780 142 P CB 0.549 32.156 31.700 -0.155 0.000 0.901 143 V N 3.683 123.552 119.914 -0.075 0.000 2.487 143 V HA 0.277 4.397 4.120 -0.000 0.000 0.298 143 V C -0.354 175.715 176.094 -0.041 0.000 1.028 143 V CA -0.632 61.612 62.300 -0.095 0.000 0.860 143 V CB 0.785 32.528 31.823 -0.133 0.000 0.991 143 V HN 0.396 nan 8.190 nan 0.000 0.427 144 Y N 3.358 123.693 120.300 0.059 0.000 2.379 144 Y HA 0.277 4.827 4.550 -0.000 0.000 0.337 144 Y C 1.330 177.321 175.900 0.151 0.000 1.238 144 Y CA 0.063 58.246 58.100 0.139 0.000 1.405 144 Y CB 0.345 38.847 38.460 0.070 0.000 1.310 144 Y HN 0.578 nan 8.280 nan 0.000 0.569 145 H N 1.179 120.480 119.070 0.385 0.000 2.534 145 H HA 0.190 4.746 4.556 -0.000 0.000 0.364 145 H C -1.206 174.294 175.328 0.288 0.000 1.328 145 H CA -0.253 56.008 56.048 0.356 0.000 1.415 145 H CB 0.996 30.942 29.762 0.306 0.000 1.573 145 H HN 0.518 nan 8.280 nan 0.000 0.601 146 F N 0.456 120.540 119.950 0.223 0.000 2.562 146 F HA 0.175 4.702 4.527 -0.000 0.000 0.319 146 F C -0.245 175.677 175.800 0.204 0.000 1.154 146 F CA -1.019 57.034 58.000 0.088 0.000 0.931 146 F CB 0.353 39.339 39.000 -0.024 0.000 1.198 146 F HN 0.729 nan 8.300 nan 0.000 0.444 147 F N 4.903 124.434 119.950 -0.698 0.000 3.084 147 F HA -0.283 4.244 4.527 -0.000 0.000 0.286 147 F C 1.435 177.119 175.800 -0.194 0.000 0.855 147 F CA 0.814 58.422 58.000 -0.653 0.000 1.091 147 F CB -0.650 37.617 39.000 -1.222 0.000 1.177 147 F HN 1.137 nan 8.300 nan 0.000 0.542 148 G N -0.003 108.873 108.800 0.128 0.000 2.168 148 G HA2 -0.437 3.523 3.960 -0.000 0.000 0.263 148 G HA3 -0.437 3.523 3.960 -0.000 0.000 0.263 148 G C 0.678 175.668 174.900 0.151 0.000 0.977 148 G CA 1.381 46.551 45.100 0.116 0.000 0.659 148 G HN 0.954 nan 8.290 nan 0.000 0.533 149 T N -4.592 110.082 114.554 0.200 0.000 3.174 149 T HA 0.441 4.791 4.350 -0.000 0.000 0.252 149 T C 1.247 176.104 174.700 0.261 0.000 0.984 149 T CA 1.165 63.383 62.100 0.197 0.000 1.113 149 T CB 0.120 69.082 68.868 0.157 0.000 1.088 149 T HN 1.293 nan 8.240 nan 0.000 0.442 150 S N 2.207 118.080 115.700 0.287 0.000 3.405 150 S HA -0.152 4.318 4.470 -0.000 0.000 0.373 150 S C 1.005 175.707 174.600 0.170 0.000 0.939 150 S CA 0.797 59.137 58.200 0.233 0.000 1.295 150 S CB -1.855 61.520 63.200 0.290 0.000 0.919 150 S HN 1.056 nan 8.310 nan 0.000 0.535 151 T N -2.545 112.073 114.554 0.107 0.000 3.129 151 T HA 0.177 4.527 4.350 -0.000 0.000 0.251 151 T C 0.650 175.589 174.700 0.399 0.000 1.117 151 T CA 0.103 62.306 62.100 0.170 0.000 1.034 151 T CB -0.240 68.715 68.868 0.145 0.000 0.968 151 T HN 0.358 nan 8.240 nan 0.000 0.526 152 F N 2.431 122.540 119.950 0.266 0.000 2.696 152 F HA 0.555 5.082 4.527 -0.000 0.000 0.296 152 F C 0.961 176.942 175.800 0.301 0.000 1.181 152 F CA -1.574 56.678 58.000 0.421 0.000 1.411 152 F CB -1.000 38.249 39.000 0.416 0.000 1.014 152 F HN 0.188 nan 8.300 nan 0.000 0.512 153 S N -0.541 115.306 115.700 0.245 0.000 2.526 153 S HA 0.239 4.709 4.470 -0.000 0.000 0.293 153 S C 0.939 175.276 174.600 -0.439 0.000 1.092 153 S CA -0.485 57.712 58.200 -0.006 0.000 0.980 153 S CB 1.822 65.007 63.200 -0.025 0.000 1.048 153 S HN 0.367 nan 8.310 nan 0.000 0.483 154 Q N 1.948 121.285 119.800 -0.772 0.000 2.167 154 Q HA -0.025 4.315 4.340 -0.000 0.000 0.202 154 Q C -0.822 174.616 176.000 -0.936 0.000 0.970 154 Q CA 1.361 56.297 55.803 -1.446 0.000 0.855 154 Q CB 0.100 28.289 28.738 -0.916 0.000 0.911 154 Q HN 0.751 nan 8.270 nan 0.000 0.438 155 Y N -0.937 119.197 120.300 -0.277 0.000 2.409 155 Y HA 0.410 4.960 4.550 -0.000 0.000 0.343 155 Y C -0.089 175.840 175.900 0.047 0.000 0.973 155 Y CA -0.619 57.416 58.100 -0.108 0.000 1.064 155 Y CB 2.305 40.728 38.460 -0.061 0.000 1.207 155 Y HN -0.247 nan 8.280 nan 0.000 0.452 156 T N 1.923 116.585 114.554 0.179 0.000 2.901 156 T HA 0.760 5.110 4.350 -0.000 0.000 0.293 156 T C -1.762 173.006 174.700 0.113 0.000 1.084 156 T CA -0.578 61.663 62.100 0.236 0.000 1.008 156 T CB 1.170 70.201 68.868 0.273 0.000 1.170 156 T HN 0.326 nan 8.240 nan 0.000 0.509 157 V N 3.523 123.474 119.914 0.060 0.000 2.487 157 V HA 0.740 4.860 4.120 -0.000 0.000 0.298 157 V C -0.073 176.069 176.094 0.080 0.000 1.028 157 V CA -0.648 61.672 62.300 0.034 0.000 0.860 157 V CB 1.288 33.085 31.823 -0.043 0.000 0.991 157 V HN 0.845 nan 8.190 nan 0.000 0.427 158 V N 1.804 121.748 119.914 0.050 0.000 3.001 158 V HA 0.869 4.989 4.120 -0.000 0.000 0.314 158 V C 0.178 176.281 176.094 0.014 0.000 1.099 158 V CA -0.581 61.743 62.300 0.039 0.000 0.989 158 V CB 2.062 33.914 31.823 0.049 0.000 1.040 158 V HN 0.945 nan 8.190 nan 0.000 0.434 159 S N 1.088 116.791 115.700 0.004 0.000 2.584 159 S HA 0.120 4.590 4.470 -0.000 0.000 0.270 159 S C 0.788 175.403 174.600 0.025 0.000 1.346 159 S CA 0.516 58.724 58.200 0.014 0.000 1.018 159 S CB 0.859 64.058 63.200 -0.001 0.000 0.899 159 S HN 1.202 nan 8.310 nan 0.000 0.542 160 D N 1.187 121.617 120.400 0.050 0.000 2.378 160 D HA -0.103 4.537 4.640 -0.000 0.000 0.227 160 D C 1.328 177.645 176.300 0.028 0.000 1.012 160 D CA 0.718 54.751 54.000 0.054 0.000 0.905 160 D CB -0.717 40.148 40.800 0.108 0.000 0.895 160 D HN 0.770 nan 8.370 nan 0.000 0.532 161 I N -4.048 116.526 120.570 0.006 0.000 3.976 161 I HA 0.354 4.524 4.170 -0.000 0.000 0.337 161 I C -0.170 175.938 176.117 -0.015 0.000 1.359 161 I CA -0.515 60.782 61.300 -0.006 0.000 1.098 161 I CB -0.243 37.747 38.000 -0.017 0.000 1.027 161 I HN -0.294 nan 8.210 nan 0.000 0.394 162 N N 2.552 121.242 118.700 -0.017 0.000 2.467 162 N HA 0.454 5.194 4.740 -0.000 0.000 0.278 162 N C -0.741 174.744 175.510 -0.040 0.000 1.306 162 N CA -0.319 52.708 53.050 -0.038 0.000 0.905 162 N CB 0.909 39.385 38.487 -0.019 0.000 1.236 162 N HN 0.493 nan 8.380 nan 0.000 0.509 163 L N -3.976 117.228 121.223 -0.032 0.000 2.622 163 L HA 0.977 5.317 4.340 -0.000 0.000 0.258 163 L C -1.798 175.061 176.870 -0.018 0.000 0.996 163 L CA -1.357 53.467 54.840 -0.027 0.000 0.858 163 L CB 1.621 43.677 42.059 -0.006 0.000 1.449 163 L HN -0.141 nan 8.230 nan 0.000 0.411 164 A N 1.671 124.482 122.820 -0.015 0.000 2.343 164 A HA 0.574 4.894 4.320 -0.000 0.000 0.316 164 A C -0.816 176.769 177.584 0.002 0.000 1.104 164 A CA -0.693 51.343 52.037 -0.002 0.000 0.768 164 A CB 1.619 20.619 19.000 0.001 0.000 1.213 164 A HN 0.767 nan 8.150 nan 0.000 0.456 165 K N 2.826 123.229 120.400 0.006 0.000 2.322 165 K HA 0.487 4.807 4.320 -0.000 0.000 0.283 165 K C -0.361 176.242 176.600 0.005 0.000 1.042 165 K CA -0.074 56.217 56.287 0.006 0.000 0.958 165 K CB 0.205 32.709 32.500 0.008 0.000 0.984 165 K HN 0.721 nan 8.250 nan 0.000 0.473 166 I N -0.731 119.841 120.570 0.004 0.000 3.206 166 I HA 0.394 4.564 4.170 -0.000 0.000 0.313 166 I C -0.379 175.741 176.117 0.004 0.000 1.103 166 I CA -1.247 60.056 61.300 0.004 0.000 0.985 166 I CB 1.396 39.399 38.000 0.005 0.000 1.240 166 I HN 0.456 nan 8.210 nan 0.000 0.464 167 D N 2.079 122.481 120.400 0.003 0.000 2.525 167 D HA -0.054 4.585 4.640 -0.000 0.000 0.235 167 D C 0.663 176.964 176.300 0.001 0.000 1.137 167 D CA 0.486 54.486 54.000 -0.000 0.000 0.868 167 D CB 0.763 41.561 40.800 -0.004 0.000 1.180 167 D HN 0.530 nan 8.370 nan 0.000 0.465 168 D N 2.398 122.798 120.400 -0.001 0.000 2.218 168 D HA -0.139 4.501 4.640 -0.000 0.000 0.204 168 D C 0.598 176.897 176.300 -0.001 0.000 0.976 168 D CA 0.982 54.981 54.000 -0.001 0.000 0.853 168 D CB 0.069 40.868 40.800 -0.002 0.000 0.939 168 D HN 0.506 nan 8.370 nan 0.000 0.481 169 D N -0.134 120.264 120.400 -0.005 0.000 2.328 169 D HA 0.182 4.821 4.640 -0.000 0.000 0.221 169 D C 0.238 176.538 176.300 0.000 0.000 1.072 169 D CA -0.019 53.976 54.000 -0.007 0.000 0.850 169 D CB 0.074 40.863 40.800 -0.018 0.000 0.922 169 D HN 0.050 nan 8.370 nan 0.000 0.516 170 A N 1.060 123.887 122.820 0.011 0.000 2.511 170 A HA 0.107 4.427 4.320 -0.000 0.000 0.242 170 A C 0.504 178.112 177.584 0.040 0.000 1.069 170 A CA -0.258 51.799 52.037 0.033 0.000 0.763 170 A CB 0.113 19.133 19.000 0.033 0.000 1.001 170 A HN 0.064 nan 8.150 nan 0.000 0.498 171 N N 2.542 121.286 118.700 0.073 0.000 2.415 171 N HA 0.155 4.895 4.740 -0.000 0.000 0.250 171 N C 0.729 176.268 175.510 0.048 0.000 1.127 171 N CA -0.126 52.965 53.050 0.069 0.000 0.945 171 N CB 0.081 38.635 38.487 0.111 0.000 1.196 171 N HN 0.594 nan 8.380 nan 0.000 0.499 172 L N 2.293 123.533 121.223 0.029 0.000 2.275 172 L HA -0.068 4.272 4.340 -0.000 0.000 0.215 172 L C 1.420 178.300 176.870 0.017 0.000 1.119 172 L CA 0.962 55.813 54.840 0.019 0.000 0.790 172 L CB -0.107 41.964 42.059 0.020 0.000 0.919 172 L HN 0.576 nan 8.230 nan 0.000 0.443 173 E N -0.478 119.735 120.200 0.021 0.000 2.482 173 E HA -0.071 4.279 4.350 -0.000 0.000 0.196 173 E C 1.808 178.404 176.600 -0.006 0.000 1.047 173 E CA 0.218 56.628 56.400 0.017 0.000 0.869 173 E CB 0.311 30.025 29.700 0.023 0.000 0.836 173 E HN 0.324 nan 8.360 nan 0.000 0.520 174 R N -0.380 120.101 120.500 -0.031 0.000 2.350 174 R HA 0.038 4.378 4.340 -0.000 0.000 0.199 174 R C 2.294 178.453 176.300 -0.236 0.000 0.876 174 R CA 0.743 56.767 56.100 -0.128 0.000 1.062 174 R CB -0.229 30.001 30.300 -0.118 0.000 1.263 174 R HN 0.145 nan 8.270 nan 0.000 0.641 175 V N 0.274 120.085 119.914 -0.172 0.000 3.141 175 V HA -0.150 3.970 4.120 -0.000 0.000 0.265 175 V C 2.443 178.482 176.094 -0.090 0.000 1.126 175 V CA 1.339 63.537 62.300 -0.170 0.000 1.141 175 V CB -1.557 30.223 31.823 -0.071 0.000 0.743 175 V HN 0.326 nan 8.190 nan 0.000 0.492 176 C N -0.006 119.263 119.300 -0.051 0.000 2.410 176 C HA -0.068 4.392 4.460 -0.000 0.000 0.281 176 C C 2.408 177.393 174.990 -0.007 0.000 1.318 176 C CA 0.725 59.738 59.018 -0.009 0.000 1.776 176 C CB -1.995 25.756 27.740 0.018 0.000 1.942 176 C HN 0.575 nan 8.230 nan 0.000 0.508 177 L N 0.546 121.742 121.223 -0.044 0.000 2.201 177 L HA -0.041 4.299 4.340 -0.000 0.000 0.212 177 L C 2.678 179.575 176.870 0.044 0.000 1.105 177 L CA 1.101 55.932 54.840 -0.014 0.000 0.775 177 L CB -0.513 41.504 42.059 -0.071 0.000 0.913 177 L HN 0.369 nan 8.230 nan 0.000 0.440 178 L N -0.427 120.797 121.223 0.002 0.000 2.465 178 L HA -0.027 4.313 4.340 -0.000 0.000 0.224 178 L C 2.484 179.464 176.870 0.183 0.000 1.145 178 L CA 0.646 55.526 54.840 0.067 0.000 0.834 178 L CB -0.931 41.117 42.059 -0.017 0.000 0.944 178 L HN 0.282 nan 8.230 nan 0.000 0.451 179 G N -1.472 107.414 108.800 0.144 0.000 2.509 179 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.218 179 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.218 179 G C 1.259 176.337 174.900 0.296 0.000 1.124 179 G CA 0.940 46.131 45.100 0.151 0.000 0.776 179 G HN 0.485 nan 8.290 nan 0.000 0.547 180 C N -2.729 116.775 119.300 0.340 0.000 3.273 180 C HA 0.417 4.877 4.460 -0.000 0.000 0.294 180 C C 2.865 178.042 174.990 0.311 0.000 2.302 180 C CA 1.437 60.741 59.018 0.477 0.000 1.481 180 C CB -0.519 27.442 27.740 0.368 0.000 1.652 180 C HN 0.354 nan 8.230 nan 0.000 0.650 181 G N 0.479 109.396 108.800 0.194 0.000 2.480 181 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.216 181 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.216 181 G C 1.343 176.311 174.900 0.113 0.000 1.200 181 G CA 1.504 46.693 45.100 0.148 0.000 0.782 181 G HN 0.587 nan 8.290 nan 0.000 0.554 182 F N 2.161 122.103 119.950 -0.014 0.000 2.075 182 F HA -0.095 4.432 4.527 -0.000 0.000 0.297 182 F C 2.964 178.718 175.800 -0.078 0.000 1.113 182 F CA 2.015 59.962 58.000 -0.089 0.000 1.218 182 F CB -0.356 38.515 39.000 -0.215 0.000 0.984 182 F HN 0.159 nan 8.300 nan 0.000 0.472 183 S N -0.370 115.294 115.700 -0.059 0.000 2.383 183 S HA -0.198 4.272 4.470 -0.000 0.000 0.229 183 S C 1.936 176.482 174.600 -0.092 0.000 1.030 183 S CA 1.735 59.840 58.200 -0.159 0.000 1.002 183 S CB -0.748 62.219 63.200 -0.388 0.000 0.829 183 S HN 0.500 nan 8.310 nan 0.000 0.467 184 T N 1.552 116.049 114.554 -0.096 0.000 2.674 184 T HA -0.041 4.309 4.350 -0.000 0.000 0.265 184 T C 2.103 176.751 174.700 -0.086 0.000 1.039 184 T CA 1.414 63.482 62.100 -0.052 0.000 1.150 184 T CB -0.896 68.027 68.868 0.092 0.000 0.864 184 T HN 0.543 nan 8.240 nan 0.000 0.427 185 G N -0.288 108.452 108.800 -0.101 0.000 2.404 185 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.215 185 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.215 185 G C 1.418 176.216 174.900 -0.171 0.000 1.174 185 G CA 0.643 45.677 45.100 -0.109 0.000 0.780 185 G HN 0.486 nan 8.290 nan 0.000 0.537 186 Y N 1.865 121.873 120.300 -0.487 0.000 2.145 186 Y HA -0.042 4.508 4.550 -0.000 0.000 0.286 186 Y C 2.836 178.589 175.900 -0.245 0.000 1.145 186 Y CA 1.752 59.558 58.100 -0.490 0.000 1.148 186 Y CB -0.514 37.311 38.460 -1.058 0.000 0.981 186 Y HN 0.135 nan 8.280 nan 0.000 0.507 187 G N -0.673 108.078 108.800 -0.082 0.000 2.422 187 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.218 187 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.218 187 G C 1.824 176.429 174.900 -0.491 0.000 1.140 187 G CA 0.794 45.596 45.100 -0.497 0.000 0.775 187 G HN 0.588 nan 8.290 nan 0.000 0.545 188 A N 1.267 123.905 122.820 -0.304 0.000 1.908 188 A HA 0.194 4.514 4.320 -0.000 0.000 0.218 188 A C 2.804 180.246 177.584 -0.238 0.000 1.181 188 A CA 2.366 54.270 52.037 -0.222 0.000 0.627 188 A CB -0.771 18.161 19.000 -0.113 0.000 0.818 188 A HN 0.743 nan 8.150 nan 0.000 0.445 189 A N -0.376 122.285 122.820 -0.265 0.000 1.873 189 A HA -0.004 4.316 4.320 -0.000 0.000 0.215 189 A C 2.125 179.491 177.584 -0.363 0.000 1.186 189 A CA 1.546 53.406 52.037 -0.294 0.000 0.616 189 A CB -0.505 18.325 19.000 -0.283 0.000 0.823 189 A HN 0.490 nan 8.150 nan 0.000 0.442 190 I N -0.493 119.829 120.570 -0.412 0.000 2.400 190 I HA -0.122 4.048 4.170 -0.000 0.000 0.248 190 I C 1.972 177.870 176.117 -0.365 0.000 1.109 190 I CA 0.936 62.000 61.300 -0.393 0.000 1.425 190 I CB -0.209 37.542 38.000 -0.414 0.000 1.094 190 I HN 0.265 nan 8.210 nan 0.000 0.425 191 N N 0.521 118.956 118.700 -0.442 0.000 2.436 191 N HA 0.012 4.752 4.740 -0.000 0.000 0.178 191 N C 1.405 176.755 175.510 -0.267 0.000 1.026 191 N CA 0.928 53.739 53.050 -0.399 0.000 0.880 191 N CB -0.216 37.911 38.487 -0.600 0.000 1.061 191 N HN 0.342 nan 8.380 nan 0.000 0.434 192 N N 0.971 119.521 118.700 -0.249 0.000 2.322 192 N HA 0.134 4.874 4.740 -0.000 0.000 0.186 192 N C 1.752 177.198 175.510 -0.105 0.000 1.037 192 N CA 0.917 53.877 53.050 -0.151 0.000 0.869 192 N CB -0.116 38.295 38.487 -0.126 0.000 1.036 192 N HN 0.085 nan 8.380 nan 0.000 0.439 193 A N 1.093 123.838 122.820 -0.124 0.000 1.930 193 A HA -0.053 4.267 4.320 -0.000 0.000 0.217 193 A C 0.481 177.992 177.584 -0.122 0.000 1.175 193 A CA 1.035 53.032 52.037 -0.067 0.000 0.627 193 A CB -0.343 18.590 19.000 -0.111 0.000 0.815 193 A HN 0.308 nan 8.150 nan 0.000 0.443 194 K N -1.077 119.173 120.400 -0.250 0.000 3.239 194 K HA -0.109 4.210 4.320 -0.000 0.000 0.270 194 K C -0.515 175.779 176.600 -0.511 0.000 1.049 194 K CA 0.312 56.442 56.287 -0.261 0.000 0.769 194 K CB -2.152 30.291 32.500 -0.095 0.000 1.305 194 K HN 0.264 nan 8.250 nan 0.000 0.469 195 V N 1.599 121.009 119.914 -0.840 0.000 2.644 195 V HA -0.048 4.072 4.120 -0.000 0.000 0.305 195 V C 1.292 177.061 176.094 -0.541 0.000 1.053 195 V CA 0.931 62.497 62.300 -1.224 0.000 1.186 195 V CB 0.776 32.132 31.823 -0.779 0.000 0.895 195 V HN 0.496 nan 8.190 nan 0.000 0.490 196 T N 4.242 118.612 114.554 -0.306 0.000 2.945 196 T HA 0.563 4.913 4.350 -0.000 0.000 0.286 196 T C -2.792 171.901 174.700 -0.011 0.000 1.025 196 T CA -2.502 59.570 62.100 -0.047 0.000 1.039 196 T CB 1.734 70.662 68.868 0.100 0.000 1.068 196 T HN 0.418 nan 8.240 nan 0.000 0.497 197 P HA 0.287 nan 4.420 nan 0.000 0.264 197 P C 1.131 178.443 177.300 0.021 0.000 1.193 197 P CA 1.086 64.184 63.100 -0.002 0.000 0.763 197 P CB 0.176 31.872 31.700 -0.008 0.000 0.810 198 G N 1.752 110.568 108.800 0.027 0.000 2.176 198 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.253 198 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.253 198 G C 0.415 175.355 174.900 0.067 0.000 0.979 198 G CA 0.323 45.444 45.100 0.036 0.000 0.641 198 G HN 0.774 nan 8.290 nan 0.000 0.530 199 S N -0.145 115.620 115.700 0.109 0.000 2.645 199 S HA 0.712 5.182 4.470 -0.000 0.000 0.266 199 S C 0.308 175.006 174.600 0.164 0.000 1.258 199 S CA 0.587 58.902 58.200 0.191 0.000 0.990 199 S CB 1.640 65.085 63.200 0.408 0.000 0.967 199 S HN 1.553 nan 8.310 nan 0.000 0.556 200 T N -1.580 113.085 114.554 0.185 0.000 2.824 200 T HA 0.668 5.018 4.350 -0.000 0.000 0.280 200 T C -0.400 174.409 174.700 0.182 0.000 0.995 200 T CA -0.799 61.382 62.100 0.136 0.000 1.009 200 T CB 0.071 68.994 68.868 0.091 0.000 0.955 200 T HN 0.749 nan 8.240 nan 0.000 0.452 201 C N 2.181 121.558 119.300 0.128 0.000 2.712 201 C HA 0.947 5.407 4.460 -0.000 0.000 0.308 201 C C 0.291 175.314 174.990 0.055 0.000 1.201 201 C CA -0.823 58.277 59.018 0.136 0.000 1.554 201 C CB 1.042 28.843 27.740 0.102 0.000 2.117 201 C HN 1.228 nan 8.230 nan 0.000 0.480 202 A N 1.780 124.639 122.820 0.065 0.000 2.330 202 A HA 0.803 5.123 4.320 -0.000 0.000 0.313 202 A C -1.114 176.467 177.584 -0.005 0.000 1.124 202 A CA -0.296 51.716 52.037 -0.041 0.000 0.774 202 A CB 0.865 19.842 19.000 -0.038 0.000 1.198 202 A HN 0.747 nan 8.150 nan 0.000 0.465 203 V N 3.033 122.877 119.914 -0.116 0.000 2.350 203 V HA 0.382 4.502 4.120 -0.000 0.000 0.285 203 V C -1.139 174.897 176.094 -0.097 0.000 1.014 203 V CA -0.217 62.077 62.300 -0.009 0.000 0.831 203 V CB 0.703 32.528 31.823 0.004 0.000 1.000 203 V HN 0.716 nan 8.190 nan 0.000 0.433 204 F N 2.992 122.978 119.950 0.060 0.000 2.391 204 F HA 0.705 5.232 4.527 -0.000 0.000 0.359 204 F C 0.931 176.773 175.800 0.069 0.000 1.122 204 F CA 0.023 58.063 58.000 0.068 0.000 1.120 204 F CB 1.489 40.532 39.000 0.071 0.000 1.142 204 F HN 0.745 nan 8.300 nan 0.000 0.483 205 G N 4.214 113.135 108.800 0.201 0.000 3.409 205 G HA2 -0.141 3.819 3.960 -0.000 0.000 0.686 205 G HA3 -0.141 3.819 3.960 -0.000 0.000 0.686 205 G C -0.949 174.024 174.900 0.121 0.000 1.017 205 G CA -1.079 44.111 45.100 0.150 0.000 0.854 205 G HN 0.705 nan 8.290 nan 0.000 0.508 206 L N 3.027 124.323 121.223 0.122 0.000 3.030 206 L HA 0.503 4.843 4.340 -0.000 0.000 0.252 206 L C 1.472 178.406 176.870 0.106 0.000 1.316 206 L CA 0.064 54.975 54.840 0.118 0.000 0.975 206 L CB 0.205 42.357 42.059 0.156 0.000 1.357 206 L HN 0.765 nan 8.230 nan 0.000 0.534 207 G N -0.604 108.255 108.800 0.099 0.000 2.695 207 G HA2 0.378 4.338 3.960 -0.000 0.000 0.213 207 G HA3 0.378 4.338 3.960 -0.000 0.000 0.213 207 G C 1.009 175.967 174.900 0.097 0.000 1.406 207 G CA 0.274 45.432 45.100 0.097 0.000 1.049 207 G HN 0.263 nan 8.290 nan 0.000 0.573 208 G N -0.976 107.883 108.800 0.097 0.000 2.446 208 G HA2 -0.152 3.808 3.960 -0.000 0.000 0.217 208 G HA3 -0.152 3.808 3.960 -0.000 0.000 0.217 208 G C 1.664 176.623 174.900 0.097 0.000 1.168 208 G CA 1.584 46.744 45.100 0.100 0.000 0.771 208 G HN 0.400 nan 8.290 nan 0.000 0.551 209 V N 1.390 121.358 119.914 0.091 0.000 2.307 209 V HA -0.023 4.097 4.120 -0.000 0.000 0.245 209 V C 3.130 179.256 176.094 0.054 0.000 1.045 209 V CA 2.026 64.367 62.300 0.068 0.000 1.024 209 V CB -1.008 30.864 31.823 0.083 0.000 0.651 209 V HN 0.447 nan 8.190 nan 0.000 0.449 210 G N -0.415 108.429 108.800 0.073 0.000 2.402 210 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.216 210 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.216 210 G C 1.588 176.528 174.900 0.066 0.000 1.162 210 G CA 0.685 45.828 45.100 0.072 0.000 0.777 210 G HN 0.444 nan 8.290 nan 0.000 0.539 211 L N 0.882 122.154 121.223 0.082 0.000 2.131 211 L HA -0.070 4.270 4.340 -0.000 0.000 0.210 211 L C 3.098 180.028 176.870 0.101 0.000 1.092 211 L CA 1.047 55.943 54.840 0.094 0.000 0.759 211 L CB -0.239 41.885 42.059 0.108 0.000 0.903 211 L HN 0.192 nan 8.230 nan 0.000 0.435 212 S N -0.087 115.659 115.700 0.076 0.000 2.387 212 S HA -0.076 4.394 4.470 -0.000 0.000 0.226 212 S C 2.199 176.783 174.600 -0.026 0.000 1.026 212 S CA 0.988 59.191 58.200 0.005 0.000 0.972 212 S CB -0.131 62.973 63.200 -0.159 0.000 0.814 212 S HN 0.486 nan 8.310 nan 0.000 0.477 213 A N 1.310 124.115 122.820 -0.025 0.000 1.933 213 A HA -0.028 4.292 4.320 -0.000 0.000 0.218 213 A C 2.301 179.876 177.584 -0.016 0.000 1.175 213 A CA 1.318 53.331 52.037 -0.041 0.000 0.628 213 A CB -0.872 18.119 19.000 -0.016 0.000 0.814 213 A HN 0.331 nan 8.150 nan 0.000 0.444 214 V N 0.077 120.006 119.914 0.025 0.000 2.287 214 V HA -0.354 3.766 4.120 -0.000 0.000 0.248 214 V C 2.651 178.783 176.094 0.063 0.000 1.053 214 V CA 2.362 64.683 62.300 0.035 0.000 1.027 214 V CB -0.755 31.098 31.823 0.048 0.000 0.646 214 V HN 0.588 nan 8.190 nan 0.000 0.447 215 M N 0.119 119.796 119.600 0.128 0.000 2.149 215 M HA -0.118 4.362 4.480 -0.000 0.000 0.261 215 M C 2.252 178.680 176.300 0.212 0.000 1.064 215 M CA 2.115 57.555 55.300 0.233 0.000 1.102 215 M CB -0.884 31.936 32.600 0.367 0.000 1.369 215 M HN 0.515 nan 8.290 nan 0.000 0.408 216 G N -0.473 108.352 108.800 0.042 0.000 2.404 216 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.215 216 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.215 216 G C 1.512 176.271 174.900 -0.235 0.000 1.174 216 G CA 0.873 45.767 45.100 -0.342 0.000 0.780 216 G HN 0.461 nan 8.290 nan 0.000 0.537 217 C N 0.168 119.384 119.300 -0.141 0.000 2.413 217 C HA 0.005 4.465 4.460 -0.000 0.000 0.276 217 C C 2.740 177.688 174.990 -0.070 0.000 1.248 217 C CA 1.268 60.213 59.018 -0.121 0.000 1.742 217 C CB -0.609 27.089 27.740 -0.070 0.000 2.017 217 C HN 0.557 nan 8.230 nan 0.000 0.481 218 K N 1.048 121.440 120.400 -0.013 0.000 2.025 218 K HA -0.115 4.205 4.320 -0.000 0.000 0.207 218 K C 2.153 178.769 176.600 0.026 0.000 1.049 218 K CA 1.558 57.859 56.287 0.022 0.000 0.933 218 K CB -0.323 32.215 32.500 0.063 0.000 0.714 218 K HN 0.395 nan 8.250 nan 0.000 0.438 219 A N 0.951 123.797 122.820 0.042 0.000 1.978 219 A HA -0.095 4.225 4.320 -0.000 0.000 0.220 219 A C 2.203 179.776 177.584 -0.018 0.000 1.170 219 A CA 1.817 53.887 52.037 0.055 0.000 0.636 219 A CB -0.632 18.442 19.000 0.123 0.000 0.810 219 A HN 0.484 nan 8.150 nan 0.000 0.448 220 A N -2.028 120.737 122.820 -0.091 0.000 2.167 220 A HA 0.382 4.702 4.320 -0.000 0.000 0.214 220 A C 1.794 179.333 177.584 -0.075 0.000 1.151 220 A CA 1.389 53.357 52.037 -0.116 0.000 0.735 220 A CB -0.744 18.132 19.000 -0.206 0.000 0.802 220 A HN 1.894 nan 8.150 nan 0.000 0.467 221 G N -2.290 106.485 108.800 -0.042 0.000 2.148 221 G HA2 0.179 4.139 3.960 -0.000 0.000 0.203 221 G HA3 0.179 4.139 3.960 -0.000 0.000 0.203 221 G C 0.355 175.250 174.900 -0.009 0.000 0.993 221 G CA 0.093 45.183 45.100 -0.017 0.000 0.661 221 G HN 1.538 nan 8.290 nan 0.000 0.518 222 A N 0.578 123.387 122.820 -0.018 0.000 2.565 222 A HA 0.588 4.908 4.320 -0.000 0.000 0.237 222 A C 1.688 179.284 177.584 0.021 0.000 1.053 222 A CA 1.450 53.493 52.037 0.009 0.000 0.755 222 A CB 0.319 19.320 19.000 0.002 0.000 0.980 222 A HN 1.764 nan 8.150 nan 0.000 0.506 223 S N 1.849 117.570 115.700 0.034 0.000 2.486 223 S HA 0.148 4.618 4.470 -0.000 0.000 0.220 223 S C 0.789 175.404 174.600 0.025 0.000 1.011 223 S CA 0.422 58.639 58.200 0.028 0.000 0.921 223 S CB 0.044 63.263 63.200 0.031 0.000 0.785 223 S HN 0.794 nan 8.310 nan 0.000 0.517 224 R N 0.124 120.643 120.500 0.031 0.000 2.533 224 R HA 0.649 4.989 4.340 -0.000 0.000 0.288 224 R C -2.086 174.224 176.300 0.017 0.000 1.039 224 R CA -0.617 55.495 56.100 0.019 0.000 0.909 224 R CB 1.319 31.631 30.300 0.021 0.000 1.195 224 R HN 0.322 nan 8.270 nan 0.000 0.438 225 I N 6.438 127.005 120.570 -0.005 0.000 2.468 225 I HA 0.338 4.508 4.170 -0.000 0.000 0.284 225 I C -0.427 175.657 176.117 -0.054 0.000 1.038 225 I CA -0.583 60.707 61.300 -0.016 0.000 1.083 225 I CB 1.924 39.918 38.000 -0.010 0.000 1.223 225 I HN 0.467 nan 8.210 nan 0.000 0.443 226 I N 5.404 125.927 120.570 -0.078 0.000 2.304 226 I HA 0.390 4.560 4.170 -0.000 0.000 0.291 226 I C 0.862 176.863 176.117 -0.195 0.000 1.018 226 I CA -0.309 60.905 61.300 -0.143 0.000 1.260 226 I CB 1.278 39.189 38.000 -0.149 0.000 1.390 226 I HN 0.603 nan 8.210 nan 0.000 0.475 227 G N 7.008 115.676 108.800 -0.219 0.000 2.338 227 G HA2 0.665 4.625 3.960 -0.000 0.000 0.298 227 G HA3 0.665 4.625 3.960 -0.000 0.000 0.298 227 G C -0.755 173.974 174.900 -0.284 0.000 1.140 227 G CA -0.312 44.660 45.100 -0.213 0.000 0.860 227 G HN 0.451 nan 8.290 nan 0.000 0.470 228 I N 2.063 122.490 120.570 -0.238 0.000 2.418 228 I HA 0.423 4.593 4.170 -0.000 0.000 0.287 228 I C -0.618 175.559 176.117 0.099 0.000 1.008 228 I CA -0.489 60.715 61.300 -0.161 0.000 1.104 228 I CB 2.267 39.988 38.000 -0.465 0.000 1.264 228 I HN 0.291 nan 8.210 nan 0.000 0.438 229 D N 4.507 125.089 120.400 0.302 0.000 2.753 229 D HA 0.372 5.012 4.640 -0.000 0.000 0.224 229 D C 0.621 177.040 176.300 0.198 0.000 1.213 229 D CA -0.439 53.718 54.000 0.261 0.000 0.833 229 D CB 2.393 43.350 40.800 0.261 0.000 1.607 229 D HN 0.520 nan 8.370 nan 0.000 0.463 230 I N -0.253 120.384 120.570 0.112 0.000 3.111 230 I HA 0.139 4.309 4.170 -0.000 0.000 0.272 230 I C 0.561 176.667 176.117 -0.018 0.000 1.268 230 I CA 0.265 61.602 61.300 0.062 0.000 1.467 230 I CB -0.110 37.927 38.000 0.061 0.000 1.087 230 I HN -0.044 nan 8.210 nan 0.000 0.467 231 N N 1.271 119.929 118.700 -0.069 0.000 2.546 231 N HA 0.210 4.950 4.740 -0.000 0.000 0.238 231 N C 0.425 175.669 175.510 -0.443 0.000 0.984 231 N CA -0.156 52.796 53.050 -0.163 0.000 0.935 231 N CB 1.220 39.657 38.487 -0.084 0.000 1.122 231 N HN 0.011 nan 8.380 nan 0.000 0.510 232 S N 2.136 117.476 115.700 -0.600 0.000 2.507 232 S HA -0.056 4.414 4.470 -0.000 0.000 0.235 232 S C 1.211 175.310 174.600 -0.835 0.000 0.988 232 S CA 0.538 57.993 58.200 -1.242 0.000 0.944 232 S CB 0.003 62.828 63.200 -0.625 0.000 0.762 232 S HN 0.662 nan 8.310 nan 0.000 0.526 233 E N 0.949 120.908 120.200 -0.402 0.000 2.338 233 E HA -0.075 4.275 4.350 -0.000 0.000 0.197 233 E C 1.412 177.937 176.600 -0.124 0.000 1.007 233 E CA 0.553 56.837 56.400 -0.193 0.000 0.849 233 E CB 0.068 29.706 29.700 -0.104 0.000 0.774 233 E HN 0.238 nan 8.360 nan 0.000 0.506 234 K N 0.043 120.344 120.400 -0.164 0.000 2.486 234 K HA -0.011 4.309 4.320 -0.000 0.000 0.194 234 K C 1.352 178.081 176.600 0.214 0.000 1.033 234 K CA 0.415 56.719 56.287 0.029 0.000 1.004 234 K CB 0.027 32.570 32.500 0.071 0.000 0.798 234 K HN 0.127 nan 8.250 nan 0.000 0.495 235 F N 0.505 120.466 119.950 0.019 0.000 2.259 235 F HA -0.074 4.453 4.527 -0.000 0.000 0.298 235 F C 2.294 178.104 175.800 0.016 0.000 1.088 235 F CA 0.001 58.009 58.000 0.013 0.000 1.358 235 F CB -1.174 37.831 39.000 0.009 0.000 1.040 235 F HN -0.278 nan 8.300 nan 0.000 0.505 236 V N 0.172 120.207 119.914 0.202 0.000 2.307 236 V HA -0.245 3.875 4.120 -0.000 0.000 0.245 236 V C 2.538 178.690 176.094 0.096 0.000 1.045 236 V CA 1.518 63.889 62.300 0.118 0.000 1.024 236 V CB -0.489 31.381 31.823 0.079 0.000 0.651 236 V HN 0.187 nan 8.190 nan 0.000 0.449 237 K N 0.192 120.649 120.400 0.096 0.000 2.032 237 K HA -0.170 4.150 4.320 -0.000 0.000 0.209 237 K C 2.327 178.982 176.600 0.092 0.000 1.048 237 K CA 1.643 57.980 56.287 0.085 0.000 0.927 237 K CB -0.624 31.925 32.500 0.082 0.000 0.712 237 K HN 0.468 nan 8.250 nan 0.000 0.441 238 A N 1.827 124.714 122.820 0.112 0.000 1.883 238 A HA -0.224 4.096 4.320 -0.000 0.000 0.217 238 A C 2.107 179.725 177.584 0.056 0.000 1.186 238 A CA 1.903 53.993 52.037 0.088 0.000 0.624 238 A CB -0.410 18.648 19.000 0.097 0.000 0.822 238 A HN 0.263 nan 8.150 nan 0.000 0.444 239 K N -0.421 120.009 120.400 0.050 0.000 2.057 239 K HA -0.052 4.268 4.320 -0.000 0.000 0.207 239 K C 2.238 178.862 176.600 0.040 0.000 1.049 239 K CA 1.134 57.439 56.287 0.029 0.000 0.931 239 K CB -0.336 32.179 32.500 0.025 0.000 0.714 239 K HN 0.454 nan 8.250 nan 0.000 0.440 240 A N 0.887 123.738 122.820 0.052 0.000 1.978 240 A HA -0.119 4.201 4.320 -0.000 0.000 0.220 240 A C 1.844 179.465 177.584 0.061 0.000 1.170 240 A CA 1.285 53.353 52.037 0.052 0.000 0.636 240 A CB -0.427 18.605 19.000 0.053 0.000 0.810 240 A HN 0.206 nan 8.150 nan 0.000 0.448 241 L N -1.981 119.284 121.223 0.071 0.000 2.592 241 L HA 0.283 4.623 4.340 -0.000 0.000 0.227 241 L C 1.517 178.436 176.870 0.082 0.000 1.127 241 L CA 0.556 55.450 54.840 0.089 0.000 0.884 241 L CB 0.190 42.314 42.059 0.107 0.000 1.065 241 L HN 0.572 nan 8.230 nan 0.000 0.457 242 G N -0.584 108.250 108.800 0.058 0.000 2.425 242 G HA2 -0.131 3.829 3.960 -0.000 0.000 0.177 242 G HA3 -0.131 3.829 3.960 -0.000 0.000 0.177 242 G C 0.355 175.268 174.900 0.022 0.000 0.999 242 G CA -0.234 44.892 45.100 0.044 0.000 0.723 242 G HN 0.302 nan 8.290 nan 0.000 0.491 243 A N 1.186 124.013 122.820 0.012 0.000 2.524 243 A HA 0.563 4.883 4.320 -0.000 0.000 0.250 243 A C 1.637 179.204 177.584 -0.028 0.000 1.078 243 A CA 1.635 53.660 52.037 -0.021 0.000 0.761 243 A CB 0.236 19.210 19.000 -0.043 0.000 1.012 243 A HN 1.322 nan 8.150 nan 0.000 0.500 244 T N -0.498 114.034 114.554 -0.036 0.000 3.051 244 T HA 0.197 4.547 4.350 -0.000 0.000 0.255 244 T C 0.002 174.667 174.700 -0.059 0.000 1.085 244 T CA 1.082 63.162 62.100 -0.034 0.000 1.109 244 T CB -0.277 68.579 68.868 -0.020 0.000 0.921 244 T HN 0.637 nan 8.240 nan 0.000 0.488 245 D N -0.699 119.643 120.400 -0.096 0.000 2.756 245 D HA 0.628 5.268 4.640 -0.000 0.000 0.226 245 D C -1.526 174.628 176.300 -0.244 0.000 1.186 245 D CA -0.477 53.440 54.000 -0.139 0.000 0.845 245 D CB 1.873 42.604 40.800 -0.116 0.000 1.610 245 D HN 0.191 nan 8.370 nan 0.000 0.465 246 C N 1.546 120.627 119.300 -0.365 0.000 2.609 246 C HA 0.696 5.156 4.460 -0.000 0.000 0.313 246 C C -1.113 173.452 174.990 -0.709 0.000 1.175 246 C CA -0.662 57.915 59.018 -0.736 0.000 1.434 246 C CB 0.441 27.423 27.740 -1.263 0.000 2.005 246 C HN 0.471 nan 8.230 nan 0.000 0.471 247 L N 3.345 124.206 121.223 -0.603 0.000 2.408 247 L HA 0.518 4.858 4.340 -0.000 0.000 0.268 247 L C -0.584 176.344 176.870 0.097 0.000 0.986 247 L CA -0.369 54.354 54.840 -0.196 0.000 0.820 247 L CB 1.581 43.565 42.059 -0.124 0.000 1.303 247 L HN 0.591 nan 8.230 nan 0.000 0.411 248 N N 3.244 122.113 118.700 0.281 0.000 2.437 248 N HA 0.327 5.067 4.740 -0.000 0.000 0.259 248 N C -2.063 173.538 175.510 0.152 0.000 0.983 248 N CA -1.967 51.258 53.050 0.291 0.000 0.937 248 N CB 2.267 40.911 38.487 0.262 0.000 1.122 248 N HN 0.239 nan 8.380 nan 0.000 0.499 249 P HA -0.047 nan 4.420 nan 0.000 0.219 249 P C 0.731 178.082 177.300 0.085 0.000 1.146 249 P CA 1.167 64.333 63.100 0.110 0.000 0.808 249 P CB 0.352 32.130 31.700 0.129 0.000 0.779 250 R N -0.740 119.808 120.500 0.081 0.000 2.235 250 R HA -0.047 4.293 4.340 -0.000 0.000 0.213 250 R C 1.206 177.538 176.300 0.054 0.000 1.059 250 R CA 0.805 56.940 56.100 0.059 0.000 0.997 250 R CB -0.530 29.800 30.300 0.049 0.000 0.884 250 R HN 0.219 nan 8.270 nan 0.000 0.462 251 D N 0.269 120.707 120.400 0.065 0.000 2.269 251 D HA 0.044 4.684 4.640 -0.000 0.000 0.208 251 D C 0.402 176.729 176.300 0.046 0.000 0.963 251 D CA 0.996 55.031 54.000 0.057 0.000 0.864 251 D CB 0.327 41.170 40.800 0.073 0.000 0.936 251 D HN 0.112 nan 8.370 nan 0.000 0.505 252 L N -2.301 118.949 121.223 0.045 0.000 2.371 252 L HA 0.398 4.737 4.340 -0.000 0.000 0.262 252 L C 1.621 178.512 176.870 0.035 0.000 1.006 252 L CA -0.846 54.016 54.840 0.036 0.000 0.818 252 L CB 1.640 43.719 42.059 0.034 0.000 1.354 252 L HN -0.058 nan 8.230 nan 0.000 0.415 253 H N 1.204 120.291 119.070 0.029 0.000 2.423 253 H HA 0.005 4.561 4.556 -0.000 0.000 0.297 253 H C 1.104 176.449 175.328 0.027 0.000 1.075 253 H CA 1.322 57.386 56.048 0.026 0.000 1.342 253 H CB 0.007 29.781 29.762 0.021 0.000 1.395 253 H HN 0.530 nan 8.280 nan 0.000 0.530 254 K N 1.952 122.368 120.400 0.027 0.000 2.447 254 K HA 0.089 4.408 4.320 -0.000 0.000 0.281 254 K C -2.665 173.957 176.600 0.037 0.000 1.031 254 K CA -1.618 54.685 56.287 0.027 0.000 1.019 254 K CB 0.332 32.847 32.500 0.024 0.000 0.918 254 K HN 0.224 nan 8.250 nan 0.000 0.476 255 P HA -0.103 nan 4.420 nan 0.000 0.264 255 P C 0.591 177.930 177.300 0.065 0.000 1.183 255 P CA -0.089 63.041 63.100 0.050 0.000 0.763 255 P CB 0.433 32.158 31.700 0.042 0.000 0.807 256 I N 3.249 123.875 120.570 0.093 0.000 2.194 256 I HA -0.317 3.853 4.170 -0.000 0.000 0.246 256 I C 2.154 178.349 176.117 0.130 0.000 1.093 256 I CA 1.736 63.107 61.300 0.119 0.000 1.355 256 I CB -0.656 37.456 38.000 0.187 0.000 1.046 256 I HN 0.422 nan 8.210 nan 0.000 0.413 257 Q N 0.175 120.059 119.800 0.141 0.000 2.135 257 Q HA -0.266 4.074 4.340 -0.000 0.000 0.204 257 Q C 1.852 177.894 176.000 0.071 0.000 0.981 257 Q CA 2.113 57.992 55.803 0.126 0.000 0.856 257 Q CB -0.935 27.857 28.738 0.089 0.000 0.902 257 Q HN 0.645 nan 8.270 nan 0.000 0.425 258 E N 0.637 120.868 120.200 0.051 0.000 2.152 258 E HA -0.058 4.292 4.350 -0.000 0.000 0.192 258 E C 2.254 178.869 176.600 0.025 0.000 0.983 258 E CA 0.965 57.383 56.400 0.029 0.000 0.818 258 E CB 0.124 29.837 29.700 0.023 0.000 0.758 258 E HN 0.148 nan 8.360 nan 0.000 0.467 259 V N 1.502 121.435 119.914 0.033 0.000 2.343 259 V HA -0.260 3.860 4.120 -0.000 0.000 0.247 259 V C 2.204 178.306 176.094 0.013 0.000 1.051 259 V CA 1.526 63.839 62.300 0.021 0.000 1.036 259 V CB -0.346 31.491 31.823 0.025 0.000 0.654 259 V HN 0.264 nan 8.190 nan 0.000 0.451 260 I N -0.516 120.068 120.570 0.024 0.000 2.252 260 I HA -0.235 3.935 4.170 -0.000 0.000 0.245 260 I C 2.280 178.403 176.117 0.010 0.000 1.102 260 I CA 1.701 63.009 61.300 0.014 0.000 1.385 260 I CB -0.297 37.728 38.000 0.042 0.000 1.064 260 I HN 0.224 nan 8.210 nan 0.000 0.414 261 I N 0.636 121.214 120.570 0.013 0.000 2.226 261 I HA -0.288 3.882 4.170 -0.000 0.000 0.245 261 I C 2.450 178.563 176.117 -0.007 0.000 1.100 261 I CA 1.571 62.869 61.300 -0.003 0.000 1.374 261 I CB -0.321 37.675 38.000 -0.007 0.000 1.057 261 I HN 0.246 nan 8.210 nan 0.000 0.413 262 E N 0.320 120.518 120.200 -0.002 0.000 2.072 262 E HA -0.242 4.108 4.350 -0.000 0.000 0.191 262 E C 2.125 178.723 176.600 -0.003 0.000 0.985 262 E CA 1.022 57.420 56.400 -0.003 0.000 0.801 262 E CB -0.144 29.557 29.700 0.000 0.000 0.750 262 E HN 0.275 nan 8.360 nan 0.000 0.452 263 L N 1.009 122.229 121.223 -0.004 0.000 2.083 263 L HA -0.137 4.203 4.340 -0.000 0.000 0.209 263 L C 2.361 179.229 176.870 -0.005 0.000 1.083 263 L CA 2.116 56.952 54.840 -0.007 0.000 0.752 263 L CB -0.459 41.591 42.059 -0.015 0.000 0.899 263 L HN 0.190 nan 8.230 nan 0.000 0.433 264 T N -5.000 109.552 114.554 -0.004 0.000 3.086 264 T HA 0.116 4.466 4.350 -0.000 0.000 0.250 264 T C 0.744 175.444 174.700 0.000 0.000 1.074 264 T CA -0.021 62.079 62.100 0.001 0.000 0.988 264 T CB -0.210 68.658 68.868 0.001 0.000 0.988 264 T HN 0.213 nan 8.240 nan 0.000 0.530 265 K N 0.836 121.234 120.400 -0.005 0.000 3.419 265 K HA -0.095 4.225 4.320 -0.000 0.000 0.272 265 K C 0.959 177.546 176.600 -0.021 0.000 0.973 265 K CA 0.692 56.974 56.287 -0.008 0.000 0.749 265 K CB -1.749 30.751 32.500 0.001 0.000 1.403 265 K HN 0.815 nan 8.250 nan 0.000 0.456 266 G N -1.883 106.896 108.800 -0.035 0.000 2.425 266 G HA2 0.303 4.263 3.960 -0.000 0.000 0.177 266 G HA3 0.303 4.263 3.960 -0.000 0.000 0.177 266 G C 0.503 175.349 174.900 -0.091 0.000 0.999 266 G CA -0.035 45.024 45.100 -0.068 0.000 0.723 266 G HN 1.381 nan 8.290 nan 0.000 0.491 267 G N -1.647 107.116 108.800 -0.062 0.000 2.440 267 G HA2 0.465 4.425 3.960 -0.000 0.000 0.684 267 G HA3 0.465 4.425 3.960 -0.000 0.000 0.684 267 G C -0.042 174.826 174.900 -0.053 0.000 1.309 267 G CA 0.145 45.210 45.100 -0.060 0.000 0.931 267 G HN 1.841 nan 8.290 nan 0.000 0.612 268 V N -1.516 118.381 119.914 -0.028 0.000 2.904 268 V HA 0.658 4.778 4.120 -0.000 0.000 0.305 268 V C 1.068 177.129 176.094 -0.054 0.000 1.067 268 V CA 0.557 62.857 62.300 -0.000 0.000 1.044 268 V CB 1.653 33.504 31.823 0.046 0.000 1.050 268 V HN 0.696 nan 8.190 nan 0.000 0.475 269 D N 0.964 121.351 120.400 -0.021 0.000 2.123 269 D HA 0.065 4.705 4.640 -0.000 0.000 0.200 269 D C 0.017 175.985 176.300 -0.553 0.000 0.976 269 D CA 1.914 55.789 54.000 -0.207 0.000 0.831 269 D CB 0.011 40.736 40.800 -0.124 0.000 0.974 269 D HN 0.579 nan 8.370 nan 0.000 0.469 270 F N 0.017 120.004 119.950 0.062 0.000 2.536 270 F HA 0.537 5.064 4.527 -0.000 0.000 0.322 270 F C -0.113 175.712 175.800 0.042 0.000 1.144 270 F CA -1.133 56.887 58.000 0.034 0.000 0.924 270 F CB 1.911 40.921 39.000 0.017 0.000 1.181 270 F HN -0.260 nan 8.300 nan 0.000 0.438 271 A N 3.982 126.915 122.820 0.188 0.000 2.317 271 A HA 0.929 5.249 4.320 -0.000 0.000 0.327 271 A C -1.368 176.325 177.584 0.181 0.000 1.178 271 A CA -0.601 51.565 52.037 0.215 0.000 0.817 271 A CB 0.941 20.076 19.000 0.224 0.000 1.189 271 A HN 0.710 nan 8.150 nan 0.000 0.489 272 L N 1.998 123.360 121.223 0.233 0.000 2.372 272 L HA 0.359 4.699 4.340 -0.000 0.000 0.274 272 L C -0.687 176.346 176.870 0.272 0.000 0.988 272 L CA -0.282 54.666 54.840 0.180 0.000 0.833 272 L CB 2.019 44.146 42.059 0.113 0.000 1.236 272 L HN 0.695 nan 8.230 nan 0.000 0.410 273 D N 1.991 122.530 120.400 0.232 0.000 2.441 273 D HA 0.201 4.841 4.640 -0.000 0.000 0.221 273 D C -0.058 176.355 176.300 0.188 0.000 1.156 273 D CA -0.203 53.934 54.000 0.228 0.000 0.896 273 D CB 0.806 41.730 40.800 0.205 0.000 1.028 273 D HN 0.535 nan 8.370 nan 0.000 0.509 274 C N 3.561 122.971 119.300 0.184 0.000 2.668 274 C HA 0.642 5.102 4.460 -0.000 0.000 0.301 274 C C 1.467 176.519 174.990 0.102 0.000 1.351 274 C CA 0.047 59.143 59.018 0.130 0.000 1.757 274 C CB -1.278 26.532 27.740 0.116 0.000 2.179 274 C HN 0.701 nan 8.230 nan 0.000 0.586 275 A N 0.481 123.358 122.820 0.094 0.000 2.068 275 A HA 0.742 5.062 4.320 -0.000 0.000 0.206 275 A C 0.987 178.559 177.584 -0.020 0.000 1.822 275 A CA 0.879 52.938 52.037 0.038 0.000 0.899 275 A CB -0.511 18.538 19.000 0.081 0.000 1.251 275 A HN 1.303 nan 8.150 nan 0.000 0.599 276 G N -2.356 106.440 108.800 -0.006 0.000 2.617 276 G HA2 0.580 4.540 3.960 -0.000 0.000 0.686 276 G HA3 0.580 4.540 3.960 -0.000 0.000 0.686 276 G C 0.487 175.354 174.900 -0.055 0.000 1.214 276 G CA 0.042 45.119 45.100 -0.039 0.000 0.796 276 G HN 2.569 nan 8.290 nan 0.000 0.654 277 G N -0.701 108.050 108.800 -0.081 0.000 2.479 277 G HA2 0.370 4.330 3.960 -0.000 0.000 0.686 277 G HA3 0.370 4.330 3.960 -0.000 0.000 0.686 277 G C 0.986 175.821 174.900 -0.109 0.000 1.295 277 G CA 0.481 45.535 45.100 -0.076 0.000 0.922 277 G HN 1.920 nan 8.290 nan 0.000 0.582 278 S N -0.133 115.513 115.700 -0.089 0.000 2.382 278 S HA -0.069 4.401 4.470 -0.000 0.000 0.228 278 S C 2.036 176.586 174.600 -0.083 0.000 1.027 278 S CA 1.891 60.033 58.200 -0.096 0.000 0.991 278 S CB -0.165 62.996 63.200 -0.065 0.000 0.823 278 S HN 0.603 nan 8.310 nan 0.000 0.469 279 E N 1.046 121.212 120.200 -0.058 0.000 2.072 279 E HA -0.075 4.275 4.350 -0.000 0.000 0.190 279 E C 2.554 179.105 176.600 -0.082 0.000 0.982 279 E CA 1.586 57.959 56.400 -0.044 0.000 0.803 279 E CB -0.871 28.823 29.700 -0.011 0.000 0.755 279 E HN 0.750 nan 8.360 nan 0.000 0.453 280 T N -1.037 113.459 114.554 -0.096 0.000 2.857 280 T HA -0.055 4.295 4.350 -0.000 0.000 0.266 280 T C 2.140 176.684 174.700 -0.260 0.000 1.048 280 T CA 0.880 62.871 62.100 -0.183 0.000 1.139 280 T CB -0.211 68.612 68.868 -0.074 0.000 0.874 280 T HN -0.005 nan 8.240 nan 0.000 0.455 281 M N 1.171 120.672 119.600 -0.165 0.000 2.086 281 M HA -0.039 4.441 4.480 -0.000 0.000 0.261 281 M C 2.628 178.916 176.300 -0.019 0.000 1.067 281 M CA 2.001 57.239 55.300 -0.103 0.000 1.116 281 M CB -0.394 31.991 32.600 -0.359 0.000 1.348 281 M HN 0.290 nan 8.290 nan 0.000 0.407 282 K N 0.669 121.024 120.400 -0.074 0.000 2.026 282 K HA -0.135 4.185 4.320 -0.000 0.000 0.208 282 K C 1.950 178.504 176.600 -0.077 0.000 1.048 282 K CA 1.577 57.841 56.287 -0.038 0.000 0.929 282 K CB -0.149 32.334 32.500 -0.028 0.000 0.713 282 K HN 0.251 nan 8.250 nan 0.000 0.439 283 A N 1.103 123.821 122.820 -0.171 0.000 1.902 283 A HA -0.069 4.251 4.320 -0.000 0.000 0.217 283 A C 2.373 179.753 177.584 -0.340 0.000 1.181 283 A CA 1.814 53.725 52.037 -0.211 0.000 0.623 283 A CB -0.877 17.987 19.000 -0.227 0.000 0.818 283 A HN 0.521 nan 8.150 nan 0.000 0.443 284 A N -0.497 121.945 122.820 -0.631 0.000 1.877 284 A HA -0.046 4.274 4.320 -0.000 0.000 0.216 284 A C 2.150 179.685 177.584 -0.081 0.000 1.186 284 A CA 1.797 53.579 52.037 -0.424 0.000 0.620 284 A CB -0.650 18.155 19.000 -0.324 0.000 0.822 284 A HN 0.676 nan 8.150 nan 0.000 0.443 285 L N 0.050 121.251 121.223 -0.036 0.000 2.027 285 L HA -0.134 4.206 4.340 -0.000 0.000 0.206 285 L C 1.589 178.450 176.870 -0.015 0.000 1.074 285 L CA 2.514 57.345 54.840 -0.014 0.000 0.745 285 L CB -0.733 41.353 42.059 0.046 0.000 0.898 285 L HN 0.322 nan 8.230 nan 0.000 0.433 286 D N -0.858 119.538 120.400 -0.006 0.000 2.144 286 D HA -0.182 4.458 4.640 -0.000 0.000 0.199 286 D C 2.311 178.617 176.300 0.010 0.000 0.984 286 D CA 1.587 55.589 54.000 0.003 0.000 0.834 286 D CB -0.466 40.342 40.800 0.012 0.000 0.955 286 D HN 0.666 nan 8.370 nan 0.000 0.465 287 C N 0.497 119.824 119.300 0.045 0.000 2.522 287 C HA 0.160 4.620 4.460 -0.000 0.000 0.271 287 C C 1.286 176.291 174.990 0.026 0.000 1.425 287 C CA -0.122 58.941 59.018 0.075 0.000 1.751 287 C CB -1.761 26.101 27.740 0.204 0.000 1.775 287 C HN 0.209 nan 8.230 nan 0.000 0.557 288 T N -0.564 113.981 114.554 -0.015 0.000 2.910 288 T HA 0.341 4.690 4.350 -0.000 0.000 0.293 288 T C 0.106 174.716 174.700 -0.150 0.000 1.015 288 T CA 0.216 62.268 62.100 -0.079 0.000 1.094 288 T CB 0.894 69.703 68.868 -0.098 0.000 0.968 288 T HN 0.453 nan 8.240 nan 0.000 0.521 289 T N 1.550 115.959 114.554 -0.241 0.000 2.932 289 T HA 0.432 4.782 4.350 -0.000 0.000 0.312 289 T C 0.751 175.200 174.700 -0.418 0.000 1.071 289 T CA -0.095 61.784 62.100 -0.368 0.000 1.128 289 T CB -0.376 68.150 68.868 -0.570 0.000 0.984 289 T HN 1.044 nan 8.240 nan 0.000 0.549 290 A N 2.809 125.403 122.820 -0.378 0.000 2.346 290 A HA 0.588 4.908 4.320 -0.000 0.000 0.255 290 A C 1.680 178.935 177.584 -0.548 0.000 1.113 290 A CA 0.348 52.181 52.037 -0.340 0.000 0.798 290 A CB -0.889 17.976 19.000 -0.225 0.000 1.073 290 A HN 1.961 nan 8.150 nan 0.000 0.502 291 G N -0.873 107.729 108.800 -0.331 0.000 4.526 291 G HA2 -0.340 3.620 3.960 -0.000 0.000 0.217 291 G HA3 -0.340 3.620 3.960 -0.000 0.000 0.217 291 G C 0.466 175.358 174.900 -0.014 0.000 1.428 291 G CA 1.417 46.393 45.100 -0.207 0.000 0.928 291 G HN 2.206 nan 8.290 nan 0.000 0.639 292 W N 1.024 122.269 121.300 -0.092 0.000 1.737 292 W HA 0.673 5.333 4.660 0.000 0.000 0.262 292 W C 0.747 177.150 176.519 -0.192 0.000 0.852 292 W CA -0.502 56.769 57.345 -0.123 0.000 1.462 292 W CB -0.299 29.087 29.460 -0.122 0.000 1.005 292 W HN 0.848 nan 8.180 nan 0.000 0.472 293 G N 1.823 110.416 108.800 -0.345 0.000 2.353 293 G HA2 0.301 4.261 3.960 -0.000 0.000 0.239 293 G HA3 0.301 4.261 3.960 -0.000 0.000 0.239 293 G C -0.326 174.465 174.900 -0.181 0.000 1.295 293 G CA 0.461 45.390 45.100 -0.285 0.000 0.884 293 G HN 0.235 nan 8.290 nan 0.000 0.537 294 S N 0.389 115.967 115.700 -0.203 0.000 2.519 294 S HA 0.451 4.921 4.470 -0.000 0.000 0.309 294 S C -0.608 173.956 174.600 -0.061 0.000 1.100 294 S CA -0.803 57.335 58.200 -0.103 0.000 1.059 294 S CB 1.102 64.292 63.200 -0.015 0.000 1.008 294 S HN 0.956 nan 8.310 nan 0.000 0.478 295 C N 4.991 124.218 119.300 -0.122 0.000 2.322 295 C HA 0.782 5.242 4.460 -0.000 0.000 0.324 295 C C -0.185 174.605 174.990 -0.333 0.000 1.249 295 C CA -0.120 58.775 59.018 -0.204 0.000 1.453 295 C CB -0.129 27.436 27.740 -0.292 0.000 2.145 295 C HN 0.903 nan 8.230 nan 0.000 0.466 296 T N 6.903 121.331 114.554 -0.209 0.000 2.772 296 T HA 0.483 4.833 4.350 -0.000 0.000 0.288 296 T C -0.666 173.981 174.700 -0.089 0.000 0.994 296 T CA -0.040 61.957 62.100 -0.171 0.000 0.951 296 T CB 0.258 69.105 68.868 -0.036 0.000 0.933 296 T HN 0.469 nan 8.240 nan 0.000 0.447 297 F N 3.058 123.024 119.950 0.026 0.000 2.420 297 F HA 0.470 4.997 4.527 -0.000 0.000 0.352 297 F C 1.118 176.943 175.800 0.043 0.000 1.108 297 F CA -1.385 56.630 58.000 0.024 0.000 1.162 297 F CB 0.257 39.266 39.000 0.014 0.000 1.118 297 F HN 0.500 nan 8.300 nan 0.000 0.510 298 I N 0.781 121.499 120.570 0.248 0.000 3.739 298 I HA 0.229 4.399 4.170 -0.000 0.000 0.272 298 I C 1.420 177.624 176.117 0.146 0.000 1.167 298 I CA 0.024 61.427 61.300 0.170 0.000 1.386 298 I CB -0.469 37.607 38.000 0.128 0.000 1.490 298 I HN 0.590 nan 8.210 nan 0.000 0.452 299 G N 2.491 111.361 108.800 0.116 0.000 2.491 299 G HA2 0.434 4.394 3.960 -0.000 0.000 0.242 299 G HA3 0.434 4.394 3.960 -0.000 0.000 0.242 299 G C -0.433 174.489 174.900 0.037 0.000 1.266 299 G CA 0.059 45.199 45.100 0.067 0.000 0.844 299 G HN 0.147 nan 8.290 nan 0.000 0.571 300 V N -1.155 118.781 119.914 0.037 0.000 2.962 300 V HA 0.951 5.071 4.120 -0.000 0.000 0.313 300 V C -0.145 175.967 176.094 0.029 0.000 1.099 300 V CA -0.895 61.427 62.300 0.036 0.000 0.971 300 V CB 1.618 33.497 31.823 0.093 0.000 1.028 300 V HN 1.544 nan 8.190 nan 0.000 0.430 301 A N 2.239 125.079 122.820 0.034 0.000 2.374 301 A HA 0.953 5.273 4.320 -0.000 0.000 0.305 301 A C 0.143 177.785 177.584 0.096 0.000 1.053 301 A CA -0.334 51.732 52.037 0.048 0.000 0.726 301 A CB 1.361 20.366 19.000 0.008 0.000 1.229 301 A HN 2.414 nan 8.150 nan 0.000 0.431 302 A N 1.164 124.072 122.820 0.147 0.000 2.548 302 A HA 0.473 4.793 4.320 -0.000 0.000 0.247 302 A C 1.577 179.225 177.584 0.106 0.000 1.067 302 A CA 0.981 53.134 52.037 0.193 0.000 0.757 302 A CB -0.706 18.424 19.000 0.218 0.000 0.996 302 A HN 2.788 nan 8.150 nan 0.000 0.504 303 G N 1.643 110.486 108.800 0.072 0.000 2.155 303 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.257 303 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.257 303 G C 0.631 175.533 174.900 0.003 0.000 0.983 303 G CA 0.776 45.890 45.100 0.022 0.000 0.676 303 G HN 1.738 nan 8.290 nan 0.000 0.528 304 S N -0.205 115.496 115.700 0.002 0.000 2.572 304 S HA 0.452 4.922 4.470 -0.000 0.000 0.279 304 S C 1.430 176.005 174.600 -0.042 0.000 1.341 304 S CA 0.228 58.414 58.200 -0.023 0.000 1.043 304 S CB 0.518 63.697 63.200 -0.035 0.000 0.887 304 S HN 0.276 nan 8.310 nan 0.000 0.516 305 K N 3.214 123.585 120.400 -0.049 0.000 2.437 305 K HA 0.203 4.523 4.320 -0.000 0.000 0.198 305 K C 1.383 177.936 176.600 -0.079 0.000 1.024 305 K CA 0.516 56.769 56.287 -0.057 0.000 1.148 305 K CB -0.546 31.926 32.500 -0.046 0.000 0.860 305 K HN 0.916 nan 8.250 nan 0.000 0.515 306 G N 2.036 110.776 108.800 -0.099 0.000 2.547 306 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.271 306 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.271 306 G C -0.843 173.969 174.900 -0.146 0.000 1.209 306 G CA -0.063 44.949 45.100 -0.148 0.000 0.959 306 G HN 0.289 nan 8.290 nan 0.000 0.563 307 L N 0.185 121.314 121.223 -0.158 0.000 2.381 307 L HA 0.708 5.048 4.340 -0.000 0.000 0.274 307 L C 0.473 177.278 176.870 -0.108 0.000 0.988 307 L CA -0.116 54.650 54.840 -0.123 0.000 0.824 307 L CB 2.033 44.013 42.059 -0.132 0.000 1.263 307 L HN 0.775 nan 8.230 nan 0.000 0.410 308 T N 4.284 118.772 114.554 -0.112 0.000 2.761 308 T HA 0.486 4.836 4.350 -0.000 0.000 0.296 308 T C -0.259 174.293 174.700 -0.246 0.000 0.934 308 T CA -0.140 61.838 62.100 -0.203 0.000 1.091 308 T CB 0.677 69.418 68.868 -0.211 0.000 0.896 308 T HN 0.364 nan 8.240 nan 0.000 0.515 309 V N 4.679 124.408 119.914 -0.309 0.000 2.555 309 V HA 0.542 4.662 4.120 -0.000 0.000 0.302 309 V C -0.625 175.223 176.094 -0.410 0.000 1.038 309 V CA -0.865 61.304 62.300 -0.219 0.000 0.887 309 V CB 1.333 33.118 31.823 -0.063 0.000 0.991 309 V HN 0.741 nan 8.190 nan 0.000 0.434 310 F N 5.636 125.588 119.950 0.003 0.000 2.425 310 F HA 0.486 5.013 4.527 -0.000 0.000 0.331 310 F C -1.093 174.705 175.800 -0.003 0.000 1.085 310 F CA -2.051 55.949 58.000 -0.001 0.000 1.028 310 F CB 1.463 40.459 39.000 -0.005 0.000 1.177 310 F HN 0.342 nan 8.300 nan 0.000 0.487 311 P HA -0.161 nan 4.420 nan 0.000 0.218 311 P C 0.833 178.182 177.300 0.081 0.000 1.148 311 P CA 1.489 64.646 63.100 0.094 0.000 0.822 311 P CB 0.285 32.030 31.700 0.076 0.000 0.784 312 E N 0.609 120.867 120.200 0.097 0.000 2.118 312 E HA -0.194 4.156 4.350 -0.000 0.000 0.195 312 E C 1.983 178.606 176.600 0.038 0.000 0.992 312 E CA 1.226 57.655 56.400 0.048 0.000 0.804 312 E CB -0.740 28.973 29.700 0.022 0.000 0.741 312 E HN 0.482 nan 8.360 nan 0.000 0.458 313 E N -0.284 119.958 120.200 0.070 0.000 2.204 313 E HA -0.152 4.198 4.350 -0.000 0.000 0.195 313 E C 1.406 178.013 176.600 0.011 0.000 0.990 313 E CA 0.567 56.993 56.400 0.044 0.000 0.821 313 E CB 0.088 29.837 29.700 0.081 0.000 0.750 313 E HN 0.177 nan 8.360 nan 0.000 0.477 314 L N -0.026 121.208 121.223 0.018 0.000 2.316 314 L HA 0.067 4.407 4.340 -0.000 0.000 0.207 314 L C 2.214 179.081 176.870 -0.004 0.000 1.070 314 L CA 0.790 55.630 54.840 -0.000 0.000 0.820 314 L CB -0.671 41.392 42.059 0.006 0.000 0.992 314 L HN 0.152 nan 8.230 nan 0.000 0.466 315 I N 1.076 121.649 120.570 0.005 0.000 2.335 315 I HA -0.306 3.864 4.170 -0.000 0.000 0.251 315 I C 2.291 178.402 176.117 -0.011 0.000 1.129 315 I CA 1.448 62.749 61.300 0.001 0.000 1.402 315 I CB -0.101 37.904 38.000 0.008 0.000 1.069 315 I HN 0.245 nan 8.210 nan 0.000 0.424 316 I N -1.408 119.149 120.570 -0.022 0.000 3.444 316 I HA 0.213 4.383 4.170 -0.000 0.000 0.287 316 I C 1.128 177.208 176.117 -0.062 0.000 1.302 316 I CA 0.757 62.032 61.300 -0.043 0.000 1.368 316 I CB -0.432 37.534 38.000 -0.056 0.000 1.048 316 I HN 0.238 nan 8.210 nan 0.000 0.487 317 G N 1.432 110.203 108.800 -0.048 0.000 2.337 317 G HA2 -0.137 3.823 3.960 -0.000 0.000 0.134 317 G HA3 -0.137 3.823 3.960 -0.000 0.000 0.134 317 G C -0.330 174.530 174.900 -0.067 0.000 1.052 317 G CA -0.756 44.319 45.100 -0.042 0.000 0.737 317 G HN 0.327 nan 8.290 nan 0.000 0.485 318 R N 0.064 120.527 120.500 -0.061 0.000 2.598 318 R HA 0.824 5.164 4.340 -0.000 0.000 0.279 318 R C 0.190 176.460 176.300 -0.050 0.000 0.984 318 R CA -0.047 56.009 56.100 -0.073 0.000 0.999 318 R CB 1.218 31.473 30.300 -0.074 0.000 1.114 318 R HN 0.149 nan 8.270 nan 0.000 0.493 319 T N 2.551 117.070 114.554 -0.059 0.000 2.841 319 T HA 0.588 4.938 4.350 -0.000 0.000 0.283 319 T C -0.280 174.363 174.700 -0.095 0.000 1.000 319 T CA -0.525 61.544 62.100 -0.051 0.000 0.977 319 T CB 0.893 69.747 68.868 -0.024 0.000 0.979 319 T HN 0.291 nan 8.240 nan 0.000 0.446 320 I N 4.089 124.594 120.570 -0.107 0.000 2.433 320 I HA 0.508 4.678 4.170 -0.000 0.000 0.292 320 I C -0.259 175.767 176.117 -0.152 0.000 1.001 320 I CA -0.826 60.352 61.300 -0.204 0.000 1.119 320 I CB 1.697 39.577 38.000 -0.200 0.000 1.289 320 I HN 0.711 nan 8.210 nan 0.000 0.438 321 N N 3.901 122.483 118.700 -0.197 0.000 3.278 321 N HA 0.857 5.597 4.740 -0.000 0.000 0.307 321 N C -0.760 174.703 175.510 -0.077 0.000 1.551 321 N CA -0.753 52.241 53.050 -0.093 0.000 0.794 321 N CB 1.383 39.839 38.487 -0.052 0.000 1.770 321 N HN 0.621 nan 8.380 nan 0.000 0.612 322 G N -2.101 106.704 108.800 0.007 0.000 2.727 322 G HA2 0.583 4.543 3.960 -0.000 0.000 0.289 322 G HA3 0.583 4.543 3.960 -0.000 0.000 0.289 322 G C -1.702 173.237 174.900 0.065 0.000 1.418 322 G CA -0.534 44.613 45.100 0.078 0.000 0.818 322 G HN 0.627 nan 8.290 nan 0.000 0.486 323 T N -0.847 113.771 114.554 0.107 0.000 2.893 323 T HA 0.641 4.991 4.350 -0.000 0.000 0.291 323 T C -1.992 172.850 174.700 0.237 0.000 1.028 323 T CA -0.486 61.675 62.100 0.102 0.000 0.995 323 T CB 1.233 70.118 68.868 0.029 0.000 1.051 323 T HN 0.577 nan 8.240 nan 0.000 0.470 324 F N 6.024 126.021 119.950 0.078 0.000 2.496 324 F HA 0.555 5.082 4.527 -0.000 0.000 0.341 324 F C -0.188 175.763 175.800 0.252 0.000 1.134 324 F CA -1.541 56.563 58.000 0.174 0.000 0.968 324 F CB 0.610 39.692 39.000 0.138 0.000 1.205 324 F HN 0.764 nan 8.300 nan 0.000 0.436 325 F N 5.306 125.068 119.950 -0.314 0.000 3.067 325 F HA -0.187 4.340 4.527 -0.000 0.000 0.279 325 F C 1.168 176.932 175.800 -0.059 0.000 0.945 325 F CA 1.098 58.947 58.000 -0.252 0.000 0.948 325 F CB -0.908 37.709 39.000 -0.638 0.000 0.898 325 F HN 1.155 nan 8.300 nan 0.000 0.746 326 G N 0.028 108.722 108.800 -0.175 0.000 2.187 326 G HA2 0.072 4.032 3.960 -0.000 0.000 0.261 326 G HA3 0.072 4.032 3.960 -0.000 0.000 0.261 326 G C 2.211 176.721 174.900 -0.649 0.000 1.000 326 G CA 1.163 46.036 45.100 -0.378 0.000 0.718 326 G HN 2.379 nan 8.290 nan 0.000 0.519 327 G N -2.398 106.192 108.800 -0.350 0.000 2.162 327 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.260 327 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.260 327 G C 0.397 175.119 174.900 -0.298 0.000 0.976 327 G CA 0.588 45.504 45.100 -0.306 0.000 0.655 327 G HN 1.207 nan 8.290 nan 0.000 0.533 328 W N 1.387 122.627 121.300 -0.100 0.000 2.287 328 W HA 0.573 5.232 4.660 -0.000 0.000 0.313 328 W C 0.799 177.360 176.519 0.070 0.000 1.267 328 W CA -1.048 56.259 57.345 -0.064 0.000 1.201 328 W CB 0.718 30.053 29.460 -0.207 0.000 1.196 328 W HN -0.185 nan 8.180 nan 0.000 0.536 329 K N 2.971 123.554 120.400 0.304 0.000 2.315 329 K HA -0.036 4.283 4.320 -0.000 0.000 0.281 329 K C 1.262 178.007 176.600 0.241 0.000 1.086 329 K CA 0.325 56.748 56.287 0.228 0.000 1.042 329 K CB 0.567 33.169 32.500 0.169 0.000 0.949 329 K HN 0.703 nan 8.250 nan 0.000 0.450 330 S N 1.969 117.811 115.700 0.237 0.000 2.351 330 S HA -0.167 4.303 4.470 -0.000 0.000 0.220 330 S C 1.910 176.589 174.600 0.132 0.000 1.035 330 S CA 1.343 59.692 58.200 0.248 0.000 1.031 330 S CB -0.418 62.801 63.200 0.032 0.000 0.928 330 S HN 0.320 nan 8.310 nan 0.000 0.433 331 V N 2.926 122.882 119.914 0.071 0.000 2.515 331 V HA -0.130 3.990 4.120 -0.000 0.000 0.250 331 V C 2.295 178.418 176.094 0.049 0.000 1.058 331 V CA 2.113 64.437 62.300 0.041 0.000 1.064 331 V CB -0.837 31.003 31.823 0.028 0.000 0.675 331 V HN 0.470 nan 8.190 nan 0.000 0.461 332 D N -0.499 119.942 120.400 0.069 0.000 2.183 332 D HA -0.041 4.599 4.640 -0.000 0.000 0.205 332 D C 2.402 178.734 176.300 0.054 0.000 0.962 332 D CA 1.271 55.308 54.000 0.062 0.000 0.849 332 D CB 0.026 40.872 40.800 0.077 0.000 0.978 332 D HN 0.358 nan 8.370 nan 0.000 0.488 333 S N 0.380 116.123 115.700 0.071 0.000 2.406 333 S HA 0.031 4.501 4.470 -0.000 0.000 0.224 333 S C 2.011 176.538 174.600 -0.123 0.000 1.030 333 S CA -0.054 58.147 58.200 0.001 0.000 0.958 333 S CB 0.341 63.598 63.200 0.094 0.000 0.811 333 S HN 0.166 nan 8.310 nan 0.000 0.489 334 I N 2.386 122.921 120.570 -0.058 0.000 2.226 334 I HA -0.083 4.087 4.170 -0.000 0.000 0.245 334 I C -0.998 175.088 176.117 -0.051 0.000 1.100 334 I CA 1.284 62.543 61.300 -0.069 0.000 1.374 334 I CB -2.209 35.808 38.000 0.028 0.000 1.057 334 I HN 0.168 nan 8.210 nan 0.000 0.413 335 P HA -0.155 nan 4.420 nan 0.000 0.218 335 P C 1.553 178.842 177.300 -0.018 0.000 1.148 335 P CA 1.538 64.631 63.100 -0.012 0.000 0.822 335 P CB -0.067 31.633 31.700 -0.001 0.000 0.784 336 K N -0.640 119.742 120.400 -0.030 0.000 2.097 336 K HA -0.032 4.288 4.320 -0.000 0.000 0.205 336 K C 2.057 178.640 176.600 -0.028 0.000 1.050 336 K CA 1.013 57.285 56.287 -0.026 0.000 0.938 336 K CB -0.629 31.859 32.500 -0.021 0.000 0.718 336 K HN 0.167 nan 8.250 nan 0.000 0.442 337 L N 0.653 121.830 121.223 -0.077 0.000 2.093 337 L HA -0.166 4.174 4.340 -0.000 0.000 0.208 337 L C 2.290 179.219 176.870 0.098 0.000 1.085 337 L CA 0.720 55.563 54.840 0.005 0.000 0.755 337 L CB -0.403 41.556 42.059 -0.166 0.000 0.904 337 L HN -0.018 nan 8.230 nan 0.000 0.435 338 V N -0.458 119.474 119.914 0.029 0.000 2.343 338 V HA -0.295 3.824 4.120 -0.000 0.000 0.247 338 V C 2.539 178.653 176.094 0.035 0.000 1.051 338 V CA 2.413 64.743 62.300 0.051 0.000 1.036 338 V CB -0.821 31.017 31.823 0.024 0.000 0.654 338 V HN 0.490 nan 8.190 nan 0.000 0.451 339 T N -0.557 113.994 114.554 -0.005 0.000 2.746 339 T HA -0.183 4.167 4.350 -0.000 0.000 0.267 339 T C 1.644 176.289 174.700 -0.092 0.000 1.039 339 T CA 1.573 63.649 62.100 -0.041 0.000 1.142 339 T CB -0.404 68.447 68.868 -0.029 0.000 0.866 339 T HN 0.455 nan 8.240 nan 0.000 0.444 340 D N 0.273 120.623 120.400 -0.084 0.000 2.123 340 D HA -0.106 4.534 4.640 -0.000 0.000 0.196 340 D C 1.691 177.692 176.300 -0.498 0.000 0.992 340 D CA 1.018 54.896 54.000 -0.203 0.000 0.833 340 D CB -0.438 40.332 40.800 -0.050 0.000 0.954 340 D HN 0.430 nan 8.370 nan 0.000 0.455 341 Y N 1.720 121.646 120.300 -0.623 0.000 2.181 341 Y HA -0.171 4.378 4.550 -0.000 0.000 0.288 341 Y C 2.186 177.854 175.900 -0.386 0.000 1.146 341 Y CA 1.660 59.353 58.100 -0.679 0.000 1.164 341 Y CB -0.189 38.055 38.460 -0.359 0.000 0.982 341 Y HN -0.160 nan 8.280 nan 0.000 0.515 342 K N 0.033 120.194 120.400 -0.399 0.000 2.103 342 K HA -0.193 4.127 4.320 -0.000 0.000 0.207 342 K C 1.025 177.422 176.600 -0.338 0.000 1.048 342 K CA 1.776 57.836 56.287 -0.378 0.000 0.930 342 K CB -0.218 32.168 32.500 -0.190 0.000 0.716 342 K HN 0.289 nan 8.250 nan 0.000 0.444 343 N N 1.143 119.670 118.700 -0.289 0.000 2.370 343 N HA -0.010 4.730 4.740 -0.000 0.000 0.198 343 N C -0.584 174.771 175.510 -0.258 0.000 1.156 343 N CA 0.369 53.283 53.050 -0.228 0.000 0.839 343 N CB 0.499 38.890 38.487 -0.160 0.000 0.989 343 N HN 0.121 nan 8.380 nan 0.000 0.468 344 K N -0.183 119.996 120.400 -0.369 0.000 3.117 344 K HA -0.185 4.135 4.320 -0.000 0.000 0.269 344 K C 0.821 177.255 176.600 -0.277 0.000 1.098 344 K CA 0.442 56.533 56.287 -0.327 0.000 0.785 344 K CB -0.835 31.535 32.500 -0.216 0.000 1.242 344 K HN 0.167 nan 8.250 nan 0.000 0.491 345 K N -0.378 119.773 120.400 -0.415 0.000 2.217 345 K HA -0.027 4.293 4.320 -0.000 0.000 0.202 345 K C 0.668 177.221 176.600 -0.077 0.000 1.051 345 K CA 1.411 57.551 56.287 -0.245 0.000 0.952 345 K CB -0.032 32.336 32.500 -0.220 0.000 0.736 345 K HN 0.384 nan 8.250 nan 0.000 0.453 346 F N -1.938 118.011 119.950 -0.001 0.000 2.686 346 F HA 0.392 4.919 4.527 -0.000 0.000 0.311 346 F C -0.657 175.133 175.800 -0.016 0.000 1.128 346 F CA -1.841 56.161 58.000 0.002 0.000 0.946 346 F CB 0.358 39.319 39.000 -0.065 0.000 1.336 346 F HN -0.354 nan 8.300 nan 0.000 0.457 347 N N 2.000 120.863 118.700 0.272 0.000 2.767 347 N HA 0.317 5.057 4.740 -0.000 0.000 0.238 347 N C 0.333 175.917 175.510 0.124 0.000 1.083 347 N CA -0.191 52.961 53.050 0.169 0.000 0.964 347 N CB 0.453 39.019 38.487 0.132 0.000 1.252 347 N HN 0.848 nan 8.380 nan 0.000 0.512 348 L N 1.168 122.435 121.223 0.073 0.000 2.156 348 L HA -0.076 4.264 4.340 -0.000 0.000 0.208 348 L C 0.963 177.809 176.870 -0.040 0.000 1.095 348 L CA 0.888 55.645 54.840 -0.139 0.000 0.770 348 L CB 0.014 41.764 42.059 -0.516 0.000 0.914 348 L HN 0.333 nan 8.230 nan 0.000 0.439 349 D N 0.453 120.882 120.400 0.048 0.000 2.178 349 D HA -0.169 4.471 4.640 -0.000 0.000 0.201 349 D C 2.191 178.511 176.300 0.033 0.000 0.980 349 D CA 1.229 55.255 54.000 0.043 0.000 0.842 349 D CB -0.048 40.793 40.800 0.069 0.000 0.948 349 D HN 0.289 nan 8.370 nan 0.000 0.472 350 A N 0.245 123.094 122.820 0.048 0.000 2.019 350 A HA -0.102 4.218 4.320 -0.000 0.000 0.219 350 A C 2.070 179.684 177.584 0.051 0.000 1.164 350 A CA 0.780 52.848 52.037 0.051 0.000 0.644 350 A CB -0.622 18.421 19.000 0.071 0.000 0.805 350 A HN 0.249 nan 8.150 nan 0.000 0.449 351 L N -0.368 120.885 121.223 0.051 0.000 2.291 351 L HA -0.017 4.323 4.340 -0.000 0.000 0.214 351 L C 0.145 177.039 176.870 0.041 0.000 1.120 351 L CA 0.084 54.958 54.840 0.057 0.000 0.799 351 L CB -0.317 41.780 42.059 0.064 0.000 0.925 351 L HN 0.096 nan 8.230 nan 0.000 0.446 352 V N 0.573 120.500 119.914 0.022 0.000 2.389 352 V HA 0.054 4.174 4.120 -0.000 0.000 0.264 352 V C 1.227 177.319 176.094 -0.004 0.000 1.049 352 V CA 0.423 62.733 62.300 0.015 0.000 0.932 352 V CB 0.908 32.733 31.823 0.003 0.000 1.011 352 V HN 0.363 nan 8.190 nan 0.000 0.475 353 T N 0.530 115.087 114.554 0.004 0.000 2.990 353 T HA 0.256 4.606 4.350 -0.000 0.000 0.249 353 T C 0.378 174.850 174.700 -0.380 0.000 1.039 353 T CA 0.222 62.249 62.100 -0.121 0.000 1.036 353 T CB 0.108 68.965 68.868 -0.018 0.000 0.994 353 T HN 0.648 nan 8.240 nan 0.000 0.489 354 H N 0.096 119.156 119.070 -0.016 0.000 2.996 354 H HA 0.665 5.221 4.556 -0.000 0.000 0.368 354 H C -1.205 174.106 175.328 -0.028 0.000 1.185 354 H CA -0.612 55.421 56.048 -0.024 0.000 1.160 354 H CB 2.208 31.949 29.762 -0.035 0.000 1.820 354 H HN 0.020 nan 8.280 nan 0.000 0.547 355 T N 3.012 117.618 114.554 0.087 0.000 2.937 355 T HA 0.542 4.892 4.350 -0.000 0.000 0.297 355 T C -0.787 173.926 174.700 0.022 0.000 0.991 355 T CA -0.683 61.438 62.100 0.036 0.000 0.990 355 T CB 0.684 69.562 68.868 0.016 0.000 0.991 355 T HN 0.246 nan 8.240 nan 0.000 0.440 356 L N 3.852 125.070 121.223 -0.008 0.000 2.333 356 L HA 0.651 4.991 4.340 -0.000 0.000 0.263 356 L C -2.307 174.536 176.870 -0.045 0.000 1.014 356 L CA -2.881 51.939 54.840 -0.034 0.000 0.820 356 L CB 2.437 44.453 42.059 -0.071 0.000 1.352 356 L HN 0.343 nan 8.230 nan 0.000 0.421 357 P HA 0.015 nan 4.420 nan 0.000 0.274 357 P C 0.411 177.659 177.300 -0.086 0.000 1.231 357 P CA -0.189 62.890 63.100 -0.035 0.000 0.790 357 P CB 0.627 32.319 31.700 -0.014 0.000 0.951 358 F N 2.238 122.022 119.950 -0.277 0.000 2.202 358 F HA -0.214 4.313 4.527 -0.000 0.000 0.301 358 F C 1.598 177.229 175.800 -0.282 0.000 1.082 358 F CA 1.756 59.493 58.000 -0.439 0.000 1.313 358 F CB -0.490 37.972 39.000 -0.896 0.000 1.024 358 F HN 0.195 nan 8.300 nan 0.000 0.495 359 D N 0.557 120.870 120.400 -0.145 0.000 2.203 359 D HA -0.199 4.441 4.640 -0.000 0.000 0.199 359 D C 1.386 177.546 176.300 -0.234 0.000 0.997 359 D CA 1.355 55.262 54.000 -0.155 0.000 0.863 359 D CB -0.297 40.482 40.800 -0.035 0.000 0.928 359 D HN 0.378 nan 8.370 nan 0.000 0.458 360 K N 0.501 120.762 120.400 -0.230 0.000 2.708 360 K HA 0.175 4.495 4.320 -0.000 0.000 0.219 360 K C 1.540 177.983 176.600 -0.263 0.000 1.068 360 K CA -0.268 55.900 56.287 -0.198 0.000 1.212 360 K CB 0.324 32.746 32.500 -0.130 0.000 0.978 360 K HN 0.167 nan 8.250 nan 0.000 0.475 361 I N 0.196 120.512 120.570 -0.423 0.000 2.335 361 I HA -0.314 3.856 4.170 -0.000 0.000 0.251 361 I C 1.559 177.584 176.117 -0.152 0.000 1.129 361 I CA 1.370 62.399 61.300 -0.451 0.000 1.402 361 I CB 0.206 37.704 38.000 -0.836 0.000 1.069 361 I HN 0.168 nan 8.210 nan 0.000 0.424 362 S N 0.607 116.224 115.700 -0.138 0.000 2.399 362 S HA -0.180 4.290 4.470 -0.000 0.000 0.231 362 S C 1.689 176.283 174.600 -0.010 0.000 1.022 362 S CA 1.301 59.472 58.200 -0.048 0.000 0.983 362 S CB -0.263 62.873 63.200 -0.107 0.000 0.803 362 S HN 0.553 nan 8.310 nan 0.000 0.480 363 E N 1.370 121.527 120.200 -0.071 0.000 2.110 363 E HA -0.130 4.220 4.350 -0.000 0.000 0.193 363 E C 2.353 178.887 176.600 -0.111 0.000 0.988 363 E CA 1.023 57.373 56.400 -0.084 0.000 0.804 363 E CB -0.255 29.384 29.700 -0.101 0.000 0.745 363 E HN 0.527 nan 8.360 nan 0.000 0.458 364 A N 0.922 123.661 122.820 -0.135 0.000 1.902 364 A HA -0.169 4.151 4.320 -0.000 0.000 0.217 364 A C 1.902 179.353 177.584 -0.222 0.000 1.181 364 A CA 1.123 53.034 52.037 -0.209 0.000 0.623 364 A CB -0.748 18.090 19.000 -0.270 0.000 0.818 364 A HN 0.154 nan 8.150 nan 0.000 0.443 365 F N 0.708 120.556 119.950 -0.171 0.000 2.134 365 F HA -0.181 4.346 4.527 -0.000 0.000 0.299 365 F C 2.173 177.898 175.800 -0.126 0.000 1.097 365 F CA 1.809 59.723 58.000 -0.143 0.000 1.264 365 F CB -0.265 38.654 39.000 -0.135 0.000 1.001 365 F HN 0.212 nan 8.300 nan 0.000 0.479 366 D N 0.271 120.703 120.400 0.052 0.000 2.097 366 D HA -0.160 4.480 4.640 -0.000 0.000 0.195 366 D C 2.478 178.745 176.300 -0.056 0.000 0.989 366 D CA 1.167 55.163 54.000 -0.007 0.000 0.827 366 D CB -0.712 40.072 40.800 -0.027 0.000 0.966 366 D HN 0.222 nan 8.370 nan 0.000 0.456 367 L N 0.222 121.373 121.223 -0.119 0.000 2.042 367 L HA -0.184 4.156 4.340 -0.000 0.000 0.210 367 L C 2.579 179.380 176.870 -0.116 0.000 1.076 367 L CA 1.021 55.756 54.840 -0.176 0.000 0.749 367 L CB -0.326 41.518 42.059 -0.358 0.000 0.893 367 L HN 0.082 nan 8.230 nan 0.000 0.432 368 M N -0.234 119.295 119.600 -0.119 0.000 2.077 368 M HA -0.185 4.295 4.480 -0.000 0.000 0.261 368 M C 2.027 178.312 176.300 -0.024 0.000 1.070 368 M CA 1.784 57.034 55.300 -0.084 0.000 1.125 368 M CB -0.164 32.332 32.600 -0.173 0.000 1.339 368 M HN 0.206 nan 8.290 nan 0.000 0.409 369 N N 0.560 119.246 118.700 -0.024 0.000 2.223 369 N HA -0.172 4.568 4.740 -0.000 0.000 0.185 369 N C 1.370 176.897 175.510 0.028 0.000 1.016 369 N CA 1.362 54.426 53.050 0.023 0.000 0.863 369 N CB -0.387 38.119 38.487 0.032 0.000 0.983 369 N HN 0.616 nan 8.380 nan 0.000 0.429 370 Q N -0.398 119.405 119.800 0.005 0.000 2.444 370 Q HA 0.177 4.517 4.340 -0.000 0.000 0.206 370 Q C 0.667 176.671 176.000 0.006 0.000 0.948 370 Q CA 0.270 56.074 55.803 0.003 0.000 0.946 370 Q CB 0.259 28.990 28.738 -0.012 0.000 1.027 370 Q HN 0.382 nan 8.270 nan 0.000 0.513 371 G N 1.433 110.242 108.800 0.015 0.000 2.179 371 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.257 371 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.257 371 G C 0.610 175.521 174.900 0.018 0.000 1.010 371 G CA 0.706 45.820 45.100 0.024 0.000 0.736 371 G HN 0.354 nan 8.290 nan 0.000 0.513 372 K N -0.234 120.170 120.400 0.006 0.000 2.352 372 K HA 0.222 4.542 4.320 -0.000 0.000 0.194 372 K C 1.474 178.141 176.600 0.111 0.000 1.038 372 K CA 0.896 57.204 56.287 0.034 0.000 1.023 372 K CB 0.359 32.860 32.500 0.002 0.000 0.840 372 K HN 0.594 nan 8.250 nan 0.000 0.519 373 S N -0.791 114.944 115.700 0.059 0.000 2.689 373 S HA 0.467 4.937 4.470 -0.000 0.000 0.306 373 S C 0.752 175.412 174.600 0.101 0.000 1.104 373 S CA -0.914 57.369 58.200 0.138 0.000 0.973 373 S CB 1.386 64.587 63.200 0.001 0.000 1.121 373 S HN -0.032 nan 8.310 nan 0.000 0.523 374 I N -0.178 120.462 120.570 0.116 0.000 3.904 374 I HA 0.343 4.513 4.170 -0.000 0.000 0.235 374 I C 0.568 176.726 176.117 0.069 0.000 1.062 374 I CA -0.181 61.169 61.300 0.085 0.000 1.574 374 I CB 0.111 38.160 38.000 0.081 0.000 1.503 374 I HN 0.355 nan 8.210 nan 0.000 0.463 375 R N 1.157 121.699 120.500 0.070 0.000 2.534 375 R HA 0.469 4.809 4.340 -0.000 0.000 0.301 375 R C -1.199 175.135 176.300 0.057 0.000 0.961 375 R CA -0.389 55.738 56.100 0.045 0.000 0.871 375 R CB 1.721 32.044 30.300 0.037 0.000 1.170 375 R HN 0.088 nan 8.270 nan 0.000 0.446 376 T N 4.065 118.630 114.554 0.017 0.000 2.767 376 T HA 0.409 4.759 4.350 -0.000 0.000 0.284 376 T C 0.496 175.193 174.700 -0.005 0.000 0.973 376 T CA -0.507 61.603 62.100 0.017 0.000 0.996 376 T CB 0.792 69.623 68.868 -0.061 0.000 0.927 376 T HN 0.199 nan 8.240 nan 0.000 0.456 377 I N 4.643 125.221 120.570 0.012 0.000 2.325 377 I HA 0.278 4.448 4.170 -0.000 0.000 0.291 377 I C 0.084 176.197 176.117 -0.008 0.000 1.019 377 I CA -0.570 60.735 61.300 0.009 0.000 1.302 377 I CB 0.465 38.474 38.000 0.015 0.000 1.401 377 I HN 0.487 nan 8.210 nan 0.000 0.485 378 L N 6.762 127.978 121.223 -0.012 0.000 2.275 378 L HA 0.467 4.807 4.340 -0.000 0.000 0.288 378 L C -0.170 176.688 176.870 -0.020 0.000 1.046 378 L CA -0.434 54.380 54.840 -0.044 0.000 0.805 378 L CB 1.412 43.421 42.059 -0.083 0.000 1.193 378 L HN 0.315 nan 8.230 nan 0.000 0.426 379 I N 3.281 123.833 120.570 -0.031 0.000 2.330 379 I HA 0.292 4.462 4.170 -0.000 0.000 0.289 379 I C 0.250 176.358 176.117 -0.014 0.000 1.001 379 I CA -0.319 60.985 61.300 0.007 0.000 1.193 379 I CB 1.112 39.129 38.000 0.028 0.000 1.345 379 I HN 0.374 nan 8.210 nan 0.000 0.461 380 F N 0.000 119.965 119.950 0.026 0.000 2.286 380 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 380 F CA 0.000 57.982 58.000 -0.030 0.000 1.383 380 F CB 0.000 38.895 39.000 -0.176 0.000 1.145 380 F HN 0.000 nan 8.300 nan 0.000 0.574