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_B 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 -0.019 0.000 0.502 3 T N -1.759 112.768 114.554 -0.045 0.000 3.060 3 T HA 0.250 4.600 4.350 -0.000 0.000 0.249 3 T C 0.939 175.601 174.700 -0.063 0.000 1.079 3 T CA -0.114 61.942 62.100 -0.074 0.000 1.013 3 T CB 0.375 69.165 68.868 -0.131 0.000 0.975 3 T HN 0.422 nan 8.240 nan 0.000 0.518 4 K N 1.567 121.943 120.400 -0.040 0.000 2.447 4 K HA 0.307 4.627 4.320 -0.000 0.000 0.281 4 K C 1.341 177.920 176.600 -0.034 0.000 1.031 4 K CA 0.993 57.260 56.287 -0.033 0.000 1.019 4 K CB -0.365 32.122 32.500 -0.022 0.000 0.918 4 K HN 0.434 nan 8.250 nan 0.000 0.476 5 G N 3.204 111.982 108.800 -0.036 0.000 2.184 5 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.264 5 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.264 5 G C -0.345 174.532 174.900 -0.038 0.000 0.975 5 G CA 0.263 45.342 45.100 -0.034 0.000 0.642 5 G HN 0.543 nan 8.290 nan 0.000 0.536 6 K N 0.364 120.734 120.400 -0.049 0.000 2.156 6 K HA 0.658 4.978 4.320 -0.000 0.000 0.254 6 K C 0.445 177.005 176.600 -0.066 0.000 0.950 6 K CA -0.930 55.326 56.287 -0.052 0.000 0.849 6 K CB 2.250 34.716 32.500 -0.056 0.000 1.100 6 K HN 0.101 nan 8.250 nan 0.000 0.434 7 V N 3.188 123.069 119.914 -0.055 0.000 2.599 7 V HA 0.064 4.184 4.120 -0.000 0.000 0.300 7 V C 0.729 176.772 176.094 -0.086 0.000 1.034 7 V CA 0.029 62.294 62.300 -0.058 0.000 1.115 7 V CB 0.034 31.838 31.823 -0.033 0.000 0.934 7 V HN 0.522 nan 8.190 nan 0.000 0.485 8 I N 5.644 126.143 120.570 -0.118 0.000 2.336 8 I HA 0.352 4.522 4.170 -0.000 0.000 0.292 8 I C 0.312 176.371 176.117 -0.098 0.000 0.991 8 I CA -0.441 60.749 61.300 -0.184 0.000 1.227 8 I CB 1.185 38.942 38.000 -0.405 0.000 1.366 8 I HN 0.532 nan 8.210 nan 0.000 0.466 9 K N 6.177 126.535 120.400 -0.070 0.000 2.211 9 K HA 0.569 4.889 4.320 -0.000 0.000 0.275 9 K C -0.744 175.862 176.600 0.010 0.000 1.024 9 K CA -0.435 55.848 56.287 -0.007 0.000 0.887 9 K CB 1.402 33.907 32.500 0.008 0.000 1.084 9 K HN 0.786 nan 8.250 nan 0.000 0.463 10 C N -0.954 118.382 119.300 0.060 0.000 3.336 10 C HA 0.799 5.259 4.460 -0.000 0.000 0.339 10 C C -0.460 174.598 174.990 0.114 0.000 1.468 10 C CA -1.165 57.913 59.018 0.100 0.000 1.287 10 C CB 0.615 28.453 27.740 0.164 0.000 1.682 10 C HN 0.759 nan 8.230 nan 0.000 0.451 11 K N -0.189 120.293 120.400 0.136 0.000 2.143 11 K HA 0.910 5.230 4.320 -0.000 0.000 0.272 11 K C -0.173 176.543 176.600 0.194 0.000 1.001 11 K CA 0.268 56.670 56.287 0.192 0.000 0.915 11 K CB 0.861 33.526 32.500 0.275 0.000 1.047 11 K HN 2.396 nan 8.250 nan 0.000 0.458 12 A N 0.192 123.150 122.820 0.231 0.000 2.539 12 A HA 0.824 5.144 4.320 -0.000 0.000 0.296 12 A C -0.608 177.171 177.584 0.325 0.000 1.073 12 A CA -0.225 51.964 52.037 0.253 0.000 0.700 12 A CB 1.480 20.493 19.000 0.022 0.000 1.296 12 A HN 1.820 nan 8.150 nan 0.000 0.405 13 A N 1.646 124.729 122.820 0.438 0.000 2.269 13 A HA 0.655 4.975 4.320 -0.000 0.000 0.302 13 A C -0.368 177.262 177.584 0.076 0.000 1.266 13 A CA -0.175 51.989 52.037 0.212 0.000 0.894 13 A CB -0.319 18.758 19.000 0.128 0.000 1.147 13 A HN 0.662 nan 8.150 nan 0.000 0.537 14 I N 2.282 122.805 120.570 -0.079 0.000 2.377 14 I HA 0.441 4.611 4.170 -0.000 0.000 0.293 14 I C 0.604 176.538 176.117 -0.304 0.000 0.987 14 I CA -0.488 60.620 61.300 -0.320 0.000 1.185 14 I CB 1.979 39.544 38.000 -0.726 0.000 1.341 14 I HN 0.675 nan 8.210 nan 0.000 0.455 15 A N 5.657 128.350 122.820 -0.211 0.000 2.316 15 A HA 0.241 4.561 4.320 -0.000 0.000 0.311 15 A C 0.105 177.705 177.584 0.027 0.000 1.339 15 A CA -0.405 51.619 52.037 -0.021 0.000 0.960 15 A CB -0.144 18.952 19.000 0.160 0.000 1.152 15 A HN 0.918 nan 8.150 nan 0.000 0.547 16 W N 1.439 122.819 121.300 0.133 0.000 2.518 16 W HA 0.122 4.782 4.660 -0.000 0.000 0.273 16 W C 1.114 177.659 176.519 0.044 0.000 1.247 16 W CA 1.104 58.517 57.345 0.114 0.000 1.288 16 W CB 0.369 29.850 29.460 0.035 0.000 1.107 16 W HN 0.804 nan 8.180 nan 0.000 0.586 17 E N -1.296 118.911 120.200 0.010 0.000 2.437 17 E HA 0.610 4.960 4.350 -0.000 0.000 0.280 17 E C -1.070 175.027 176.600 -0.839 0.000 1.044 17 E CA -1.241 54.813 56.400 -0.577 0.000 0.826 17 E CB 0.901 30.449 29.700 -0.252 0.000 1.358 17 E HN -0.191 nan 8.360 nan 0.000 0.459 18 A N 0.256 122.383 122.820 -1.156 0.000 2.462 18 A HA 0.516 4.836 4.320 -0.000 0.000 0.243 18 A C 1.245 178.694 177.584 -0.225 0.000 1.076 18 A CA 0.645 52.355 52.037 -0.544 0.000 0.773 18 A CB -0.633 18.180 19.000 -0.312 0.000 1.010 18 A HN 1.601 nan 8.150 nan 0.000 0.493 19 G N 0.839 109.579 108.800 -0.100 0.000 2.148 19 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.254 19 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.254 19 G C 0.091 174.946 174.900 -0.076 0.000 0.981 19 G CA 0.653 45.713 45.100 -0.066 0.000 0.670 19 G HN 0.732 nan 8.290 nan 0.000 0.528 20 K N 0.507 120.853 120.400 -0.090 0.000 2.318 20 K HA 0.578 4.898 4.320 -0.000 0.000 0.249 20 K C -2.205 174.326 176.600 -0.115 0.000 0.942 20 K CA -1.882 54.357 56.287 -0.080 0.000 0.808 20 K CB 1.869 34.340 32.500 -0.047 0.000 1.189 20 K HN 0.085 nan 8.250 nan 0.000 0.428 21 P HA 0.108 nan 4.420 nan 0.000 0.269 21 P C -0.003 177.195 177.300 -0.171 0.000 1.217 21 P CA -0.221 62.750 63.100 -0.215 0.000 0.783 21 P CB 0.503 32.101 31.700 -0.171 0.000 0.898 22 L N 0.895 121.955 121.223 -0.271 0.000 2.452 22 L HA 0.172 4.512 4.340 -0.000 0.000 0.267 22 L C 0.237 177.065 176.870 -0.070 0.000 1.188 22 L CA -0.130 54.613 54.840 -0.161 0.000 0.821 22 L CB 0.223 42.160 42.059 -0.203 0.000 1.102 22 L HN 0.399 nan 8.230 nan 0.000 0.470 23 C N 3.234 122.548 119.300 0.024 0.000 2.369 23 C HA 0.452 4.912 4.460 -0.000 0.000 0.322 23 C C 0.253 175.301 174.990 0.097 0.000 1.258 23 C CA -0.993 58.086 59.018 0.102 0.000 1.487 23 C CB 0.946 28.867 27.740 0.303 0.000 2.165 23 C HN 0.423 nan 8.230 nan 0.000 0.483 24 I N 4.262 124.873 120.570 0.069 0.000 2.517 24 I HA 0.231 4.401 4.170 -0.000 0.000 0.285 24 I C 0.431 176.643 176.117 0.157 0.000 1.106 24 I CA 1.066 62.433 61.300 0.111 0.000 1.402 24 I CB 0.003 38.051 38.000 0.081 0.000 1.399 24 I HN 0.661 nan 8.210 nan 0.000 0.535 25 E N 4.865 125.173 120.200 0.179 0.000 2.369 25 E HA 0.323 4.673 4.350 -0.000 0.000 0.270 25 E C -0.795 175.901 176.600 0.160 0.000 0.909 25 E CA -0.827 55.687 56.400 0.190 0.000 0.775 25 E CB 2.236 32.087 29.700 0.252 0.000 1.270 25 E HN 0.466 nan 8.360 nan 0.000 0.445 26 E N 1.468 121.754 120.200 0.144 0.000 2.229 26 E HA 0.338 4.688 4.350 -0.000 0.000 0.283 26 E C -0.552 176.118 176.600 0.117 0.000 1.030 26 E CA -0.510 55.962 56.400 0.121 0.000 0.836 26 E CB 0.962 30.722 29.700 0.100 0.000 1.068 26 E HN 0.324 nan 8.360 nan 0.000 0.401 27 V N -0.217 119.759 119.914 0.104 0.000 2.960 27 V HA 0.823 4.943 4.120 -0.000 0.000 0.315 27 V C -0.376 175.782 176.094 0.106 0.000 1.087 27 V CA -0.688 61.675 62.300 0.105 0.000 0.982 27 V CB 1.264 33.137 31.823 0.083 0.000 1.039 27 V HN 0.713 nan 8.190 nan 0.000 0.437 28 E N 1.279 121.546 120.200 0.111 0.000 2.151 28 E HA 0.674 5.024 4.350 -0.000 0.000 0.275 28 E C -0.800 175.865 176.600 0.109 0.000 0.936 28 E CA -0.646 55.802 56.400 0.081 0.000 0.777 28 E CB 1.638 31.370 29.700 0.054 0.000 1.108 28 E HN 1.131 nan 8.360 nan 0.000 0.401 29 V N 1.987 121.943 119.914 0.070 0.000 2.347 29 V HA 0.680 4.800 4.120 -0.000 0.000 0.280 29 V C 0.767 176.834 176.094 -0.045 0.000 1.021 29 V CA -0.705 61.615 62.300 0.034 0.000 0.847 29 V CB 0.715 32.590 31.823 0.086 0.000 0.990 29 V HN 1.042 nan 8.190 nan 0.000 0.444 30 A N 7.991 130.764 122.820 -0.077 0.000 2.366 30 A HA 0.679 4.999 4.320 -0.000 0.000 0.249 30 A C -2.258 175.285 177.584 -0.070 0.000 1.084 30 A CA -1.112 50.885 52.037 -0.067 0.000 0.794 30 A CB -0.133 18.829 19.000 -0.064 0.000 1.034 30 A HN 0.655 nan 8.150 nan 0.000 0.491 31 P HA 0.231 nan 4.420 nan 0.000 0.272 31 P C -2.581 174.691 177.300 -0.046 0.000 1.230 31 P CA -1.081 61.989 63.100 -0.050 0.000 0.788 31 P CB -0.305 31.369 31.700 -0.043 0.000 0.949 32 P HA 0.152 nan 4.420 nan 0.000 0.276 32 P C -0.296 176.983 177.300 -0.035 0.000 1.230 32 P CA 0.161 63.240 63.100 -0.035 0.000 0.776 32 P CB 0.918 32.604 31.700 -0.024 0.000 0.888 33 K N 1.397 121.777 120.400 -0.033 0.000 2.520 33 K HA 0.552 4.872 4.320 -0.000 0.000 0.256 33 K C 0.425 177.006 176.600 -0.032 0.000 1.033 33 K CA -0.847 55.423 56.287 -0.028 0.000 1.007 33 K CB 0.272 32.760 32.500 -0.020 0.000 1.330 33 K HN 0.474 nan 8.250 nan 0.000 0.507 34 A N 1.495 124.298 122.820 -0.028 0.000 2.567 34 A HA -0.044 4.276 4.320 -0.000 0.000 0.240 34 A C -0.128 177.464 177.584 0.013 0.000 1.053 34 A CA 0.414 52.414 52.037 -0.062 0.000 0.755 34 A CB -0.585 18.416 19.000 0.001 0.000 0.978 34 A HN 0.868 nan 8.150 nan 0.000 0.507 35 H N -0.027 119.036 119.070 -0.011 0.000 2.820 35 H HA -0.128 4.427 4.556 -0.000 0.000 0.295 35 H C -0.056 175.264 175.328 -0.014 0.000 1.187 35 H CA 1.600 57.642 56.048 -0.010 0.000 1.144 35 H CB -1.400 28.357 29.762 -0.008 0.000 1.354 35 H HN 0.896 nan 8.280 nan 0.000 0.395 36 E N -0.326 119.892 120.200 0.031 0.000 2.336 36 E HA 0.685 5.035 4.350 -0.000 0.000 0.267 36 E C -0.411 176.190 176.600 0.002 0.000 0.906 36 E CA -1.018 55.391 56.400 0.015 0.000 0.781 36 E CB 3.033 32.730 29.700 -0.006 0.000 1.261 36 E HN -0.017 nan 8.360 nan 0.000 0.436 37 V N 1.661 121.581 119.914 0.010 0.000 2.577 37 V HA 0.390 4.510 4.120 -0.000 0.000 0.303 37 V C -0.565 175.543 176.094 0.024 0.000 1.042 37 V CA -0.801 61.507 62.300 0.013 0.000 0.872 37 V CB 1.804 33.638 31.823 0.018 0.000 0.998 37 V HN 0.542 nan 8.190 nan 0.000 0.423 38 R N 4.390 124.908 120.500 0.029 0.000 2.265 38 R HA 0.699 5.039 4.340 -0.000 0.000 0.319 38 R C -1.133 175.216 176.300 0.082 0.000 1.006 38 R CA -0.324 55.812 56.100 0.059 0.000 0.880 38 R CB 0.773 31.106 30.300 0.055 0.000 1.077 38 R HN 0.720 nan 8.270 nan 0.000 0.454 39 I N 3.564 124.183 120.570 0.082 0.000 2.433 39 I HA 0.183 4.353 4.170 -0.000 0.000 0.292 39 I C -0.133 175.944 176.117 -0.066 0.000 1.001 39 I CA -0.823 60.491 61.300 0.024 0.000 1.119 39 I CB 2.015 40.017 38.000 0.003 0.000 1.289 39 I HN 0.548 nan 8.210 nan 0.000 0.438 40 Q N 6.247 125.936 119.800 -0.184 0.000 2.323 40 Q HA 0.259 4.599 4.340 -0.000 0.000 0.257 40 Q C -0.696 175.064 176.000 -0.400 0.000 1.022 40 Q CA -0.660 54.781 55.803 -0.604 0.000 0.919 40 Q CB 0.757 29.180 28.738 -0.525 0.000 1.220 40 Q HN 0.440 nan 8.270 nan 0.000 0.427 41 I N 6.008 126.291 120.570 -0.478 0.000 2.533 41 I HA -0.086 4.084 4.170 -0.000 0.000 0.284 41 I C 1.078 177.090 176.117 -0.175 0.000 1.109 41 I CA 0.219 61.362 61.300 -0.260 0.000 1.412 41 I CB 0.466 38.334 38.000 -0.219 0.000 1.396 41 I HN 0.786 nan 8.210 nan 0.000 0.543 42 I N 4.654 125.218 120.570 -0.011 0.000 2.729 42 I HA 0.173 4.343 4.170 -0.000 0.000 0.256 42 I C 1.018 177.228 176.117 0.155 0.000 1.115 42 I CA 0.711 62.044 61.300 0.055 0.000 1.446 42 I CB -0.294 37.716 38.000 0.017 0.000 1.176 42 I HN 0.579 nan 8.210 nan 0.000 0.446 43 A N -0.167 122.734 122.820 0.134 0.000 2.422 43 A HA 0.668 4.988 4.320 -0.000 0.000 0.302 43 A C -0.490 177.180 177.584 0.143 0.000 1.041 43 A CA -0.268 51.842 52.037 0.122 0.000 0.708 43 A CB 1.884 20.923 19.000 0.065 0.000 1.257 43 A HN 0.099 nan 8.150 nan 0.000 0.414 44 T N 0.569 115.214 114.554 0.151 0.000 2.909 44 T HA 0.728 5.078 4.350 -0.000 0.000 0.299 44 T C -0.378 174.410 174.700 0.146 0.000 1.073 44 T CA 0.144 62.364 62.100 0.200 0.000 0.999 44 T CB 1.140 70.241 68.868 0.389 0.000 1.098 44 T HN 1.363 nan 8.240 nan 0.000 0.477 45 S N 2.938 118.718 115.700 0.132 0.000 2.648 45 S HA 0.795 5.265 4.470 -0.000 0.000 0.305 45 S C -1.014 173.648 174.600 0.103 0.000 1.094 45 S CA -0.971 57.271 58.200 0.070 0.000 0.983 45 S CB 1.528 64.741 63.200 0.022 0.000 1.101 45 S HN 0.689 nan 8.310 nan 0.000 0.514 46 L N 1.573 122.800 121.223 0.007 0.000 2.264 46 L HA 0.586 4.926 4.340 -0.000 0.000 0.289 46 L C -0.360 176.475 176.870 -0.058 0.000 1.044 46 L CA -0.407 54.413 54.840 -0.034 0.000 0.807 46 L CB 0.631 42.516 42.059 -0.290 0.000 1.192 46 L HN 1.020 nan 8.230 nan 0.000 0.425 47 C N 3.805 123.088 119.300 -0.028 0.000 2.366 47 C HA 0.339 4.799 4.460 -0.000 0.000 0.345 47 C C 1.855 176.903 174.990 0.097 0.000 1.209 47 C CA -0.373 58.674 59.018 0.049 0.000 2.050 47 C CB 0.741 28.516 27.740 0.058 0.000 2.359 47 C HN 1.053 nan 8.230 nan 0.000 0.527 48 H N 1.432 120.541 119.070 0.064 0.000 2.422 48 H HA -0.089 4.467 4.556 -0.000 0.000 0.298 48 H C 1.942 177.322 175.328 0.088 0.000 1.098 48 H CA 2.749 58.832 56.048 0.058 0.000 1.315 48 H CB 0.361 30.160 29.762 0.062 0.000 1.382 48 H HN 0.846 nan 8.280 nan 0.000 0.523 49 T N 0.151 114.869 114.554 0.273 0.000 2.737 49 T HA -0.176 4.174 4.350 -0.000 0.000 0.269 49 T C 1.399 176.157 174.700 0.096 0.000 1.040 49 T CA 1.460 63.678 62.100 0.196 0.000 1.142 49 T CB -0.219 68.775 68.868 0.210 0.000 0.861 49 T HN 0.500 nan 8.240 nan 0.000 0.456 50 D N 1.185 121.682 120.400 0.162 0.000 2.144 50 D HA -0.055 4.585 4.640 -0.000 0.000 0.199 50 D C 2.343 178.670 176.300 0.044 0.000 0.984 50 D CA 1.267 55.282 54.000 0.025 0.000 0.834 50 D CB -0.199 40.690 40.800 0.148 0.000 0.955 50 D HN 0.457 nan 8.370 nan 0.000 0.465 51 A N 0.581 123.464 122.820 0.104 0.000 1.897 51 A HA -0.096 4.224 4.320 -0.000 0.000 0.215 51 A C 2.400 180.008 177.584 0.040 0.000 1.181 51 A CA 1.605 53.738 52.037 0.160 0.000 0.620 51 A CB -0.734 18.288 19.000 0.037 0.000 0.821 51 A HN 0.140 nan 8.150 nan 0.000 0.443 52 T N 0.365 114.937 114.554 0.030 0.000 2.720 52 T HA -0.152 4.198 4.350 -0.000 0.000 0.268 52 T C 1.957 176.517 174.700 -0.233 0.000 1.037 52 T CA 2.091 64.195 62.100 0.006 0.000 1.144 52 T CB -0.726 68.181 68.868 0.065 0.000 0.864 52 T HN 0.617 nan 8.240 nan 0.000 0.444 53 V N 1.408 121.027 119.914 -0.491 0.000 2.759 53 V HA 0.053 4.173 4.120 -0.000 0.000 0.256 53 V C 1.997 177.853 176.094 -0.395 0.000 1.080 53 V CA 1.309 63.020 62.300 -0.982 0.000 1.101 53 V CB -1.197 30.089 31.823 -0.896 0.000 0.698 53 V HN 0.721 nan 8.190 nan 0.000 0.477 54 I N -2.039 118.448 120.570 -0.138 0.000 3.928 54 I HA 0.346 4.516 4.170 -0.000 0.000 0.335 54 I C 0.693 176.883 176.117 0.123 0.000 1.325 54 I CA -0.189 61.187 61.300 0.127 0.000 1.107 54 I CB -0.181 37.871 38.000 0.087 0.000 1.014 54 I HN 0.159 nan 8.210 nan 0.000 0.400 55 D N 1.755 122.211 120.400 0.093 0.000 2.372 55 D HA 0.042 4.682 4.640 -0.000 0.000 0.243 55 D C 0.792 177.178 176.300 0.142 0.000 1.121 55 D CA 0.217 54.280 54.000 0.104 0.000 0.898 55 D CB 1.860 42.733 40.800 0.122 0.000 1.202 55 D HN 0.121 nan 8.370 nan 0.000 0.428 56 S N 2.369 118.115 115.700 0.078 0.000 2.442 56 S HA -0.115 4.354 4.470 -0.000 0.000 0.236 56 S C 1.574 176.224 174.600 0.084 0.000 1.007 56 S CA 0.891 59.124 58.200 0.056 0.000 0.965 56 S CB 0.134 63.340 63.200 0.010 0.000 0.773 56 S HN 0.482 nan 8.310 nan 0.000 0.504 57 K N -0.180 120.283 120.400 0.104 0.000 2.365 57 K HA 0.091 4.411 4.320 -0.000 0.000 0.197 57 K C 0.236 176.911 176.600 0.125 0.000 1.042 57 K CA 0.020 56.362 56.287 0.091 0.000 0.987 57 K CB 0.019 32.567 32.500 0.079 0.000 0.779 57 K HN 0.280 nan 8.250 nan 0.000 0.484 58 F N 2.800 122.774 119.950 0.041 0.000 2.484 58 F HA 0.021 4.548 4.527 -0.000 0.000 0.360 58 F C 0.104 175.933 175.800 0.047 0.000 1.101 58 F CA 0.032 58.058 58.000 0.044 0.000 1.251 58 F CB 0.544 39.578 39.000 0.057 0.000 1.132 58 F HN -0.108 nan 8.300 nan 0.000 0.570 59 E N 2.678 122.534 120.200 -0.574 0.000 2.195 59 E HA 0.493 4.843 4.350 -0.000 0.000 0.271 59 E C 0.321 176.660 176.600 -0.435 0.000 0.923 59 E CA -0.093 56.105 56.400 -0.335 0.000 0.790 59 E CB 1.635 31.187 29.700 -0.246 0.000 1.155 59 E HN 0.902 nan 8.360 nan 0.000 0.402 60 G N 2.077 110.800 108.800 -0.129 0.000 2.159 60 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.227 60 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.227 60 G C -0.378 174.538 174.900 0.026 0.000 0.986 60 G CA -0.286 44.767 45.100 -0.078 0.000 0.651 60 G HN 0.362 nan 8.290 nan 0.000 0.523 61 L N 1.689 123.002 121.223 0.150 0.000 2.292 61 L HA 0.823 5.163 4.340 -0.000 0.000 0.284 61 L C 0.711 177.488 176.870 -0.155 0.000 1.065 61 L CA 0.195 55.041 54.840 0.009 0.000 0.806 61 L CB 1.251 43.299 42.059 -0.018 0.000 1.175 61 L HN 0.624 nan 8.230 nan 0.000 0.431 62 A N 4.784 127.389 122.820 -0.358 0.000 2.328 62 A HA 0.620 4.940 4.320 -0.000 0.000 0.284 62 A C -0.917 176.379 177.584 -0.480 0.000 1.160 62 A CA -0.229 51.537 52.037 -0.452 0.000 0.818 62 A CB -0.053 18.324 19.000 -1.039 0.000 1.087 62 A HN 0.562 nan 8.150 nan 0.000 0.504 63 F N 2.294 122.251 119.950 0.011 0.000 2.523 63 F HA 0.572 5.099 4.527 -0.000 0.000 0.329 63 F C -1.746 174.234 175.800 0.300 0.000 1.061 63 F CA -2.093 55.991 58.000 0.139 0.000 0.967 63 F CB 1.531 40.590 39.000 0.098 0.000 1.218 63 F HN 0.388 nan 8.300 nan 0.000 0.480 64 P HA 0.333 nan 4.420 nan 0.000 0.274 64 P C -1.239 176.106 177.300 0.076 0.000 1.231 64 P CA -0.272 62.953 63.100 0.207 0.000 0.790 64 P CB 2.017 33.668 31.700 -0.081 0.000 0.951 65 V N 2.698 122.558 119.914 -0.089 0.000 2.971 65 V HA 0.454 4.574 4.120 -0.000 0.000 0.309 65 V C -1.003 174.976 176.094 -0.192 0.000 1.130 65 V CA -1.031 61.193 62.300 -0.127 0.000 0.964 65 V CB 2.072 33.743 31.823 -0.253 0.000 1.029 65 V HN 0.343 nan 8.190 nan 0.000 0.427 66 I N 6.917 127.371 120.570 -0.194 0.000 2.307 66 I HA 0.422 4.592 4.170 -0.000 0.000 0.289 66 I C 0.456 176.528 176.117 -0.077 0.000 1.021 66 I CA -0.532 60.654 61.300 -0.191 0.000 1.224 66 I CB 1.508 39.235 38.000 -0.455 0.000 1.376 66 I HN 0.651 nan 8.210 nan 0.000 0.470 67 V N 3.501 123.347 119.914 -0.113 0.000 3.743 67 V HA 0.942 5.062 4.120 -0.000 0.000 0.274 67 V C 0.554 176.342 176.094 -0.511 0.000 1.001 67 V CA -0.189 61.936 62.300 -0.292 0.000 0.890 67 V CB 0.663 32.126 31.823 -0.599 0.000 1.225 67 V HN 0.997 nan 8.190 nan 0.000 0.411 68 G N 0.502 108.836 108.800 -0.777 0.000 3.209 68 G HA2 0.079 4.039 3.960 -0.000 0.000 0.686 68 G HA3 0.079 4.039 3.960 -0.000 0.000 0.686 68 G C -0.305 174.568 174.900 -0.045 0.000 1.065 68 G CA 0.179 44.596 45.100 -1.138 0.000 0.812 68 G HN 2.413 nan 8.290 nan 0.000 0.573 69 H N 0.263 119.291 119.070 -0.069 0.000 3.480 69 H HA 0.354 4.910 4.556 -0.000 0.000 0.257 69 H C 0.011 175.381 175.328 0.069 0.000 1.196 69 H CA 0.385 56.453 56.048 0.033 0.000 1.100 69 H CB 0.784 30.536 29.762 -0.018 0.000 1.683 69 H HN 0.561 nan 8.280 nan 0.000 0.702 70 E N 1.355 121.442 120.200 -0.188 0.000 2.255 70 E HA 0.647 4.997 4.350 -0.000 0.000 0.245 70 E C -1.231 175.384 176.600 0.025 0.000 0.909 70 E CA -0.538 55.805 56.400 -0.095 0.000 0.747 70 E CB 1.078 30.668 29.700 -0.185 0.000 1.215 70 E HN 0.518 nan 8.360 nan 0.000 0.424 71 A N 2.258 125.106 122.820 0.047 0.000 2.602 71 A HA 0.922 5.242 4.320 -0.000 0.000 0.290 71 A C -1.645 175.967 177.584 0.046 0.000 1.114 71 A CA -0.285 51.796 52.037 0.075 0.000 0.683 71 A CB 1.729 20.797 19.000 0.114 0.000 1.281 71 A HN 0.512 nan 8.150 nan 0.000 0.416 72 A N -0.689 122.158 122.820 0.046 0.000 2.515 72 A HA 0.968 5.287 4.320 -0.000 0.000 0.298 72 A C -0.047 177.547 177.584 0.017 0.000 1.059 72 A CA 0.082 52.133 52.037 0.024 0.000 0.698 72 A CB 1.525 20.534 19.000 0.016 0.000 1.289 72 A HN 2.513 nan 8.150 nan 0.000 0.404 73 G N -0.318 108.481 108.800 -0.002 0.000 2.731 73 G HA2 0.616 4.576 3.960 -0.000 0.000 0.309 73 G HA3 0.616 4.576 3.960 -0.000 0.000 0.309 73 G C -1.672 173.213 174.900 -0.026 0.000 1.273 73 G CA -0.515 44.568 45.100 -0.029 0.000 0.798 73 G HN 0.771 nan 8.290 nan 0.000 0.509 74 I N 0.346 120.890 120.570 -0.044 0.000 2.545 74 I HA 0.344 4.514 4.170 -0.000 0.000 0.292 74 I C -0.170 175.939 176.117 -0.013 0.000 1.040 74 I CA -1.042 60.245 61.300 -0.022 0.000 1.068 74 I CB 2.480 40.468 38.000 -0.020 0.000 1.251 74 I HN 0.165 nan 8.210 nan 0.000 0.424 75 V N 5.901 125.817 119.914 0.004 0.000 2.485 75 V HA -0.021 4.098 4.120 -0.000 0.000 0.287 75 V C 1.272 177.388 176.094 0.036 0.000 1.022 75 V CA 0.333 62.645 62.300 0.019 0.000 1.067 75 V CB 0.728 32.560 31.823 0.015 0.000 0.967 75 V HN 0.851 nan 8.190 nan 0.000 0.479 76 E N 3.647 123.887 120.200 0.066 0.000 2.102 76 E HA -0.004 4.346 4.350 -0.000 0.000 0.190 76 E C 0.738 177.367 176.600 0.049 0.000 0.971 76 E CA 1.139 57.595 56.400 0.093 0.000 0.821 76 E CB 0.698 30.520 29.700 0.204 0.000 0.777 76 E HN 0.830 nan 8.360 nan 0.000 0.460 77 S N -0.330 115.392 115.700 0.036 0.000 2.587 77 S HA 0.557 5.027 4.470 -0.000 0.000 0.269 77 S C -0.458 174.144 174.600 0.004 0.000 1.154 77 S CA -0.899 57.308 58.200 0.012 0.000 0.824 77 S CB 1.050 64.250 63.200 -0.001 0.000 1.118 77 S HN 0.250 nan 8.310 nan 0.000 0.462 78 I N -0.710 119.854 120.570 -0.009 0.000 2.646 78 I HA 0.927 5.097 4.170 -0.000 0.000 0.299 78 I C 0.340 176.436 176.117 -0.035 0.000 1.036 78 I CA -1.050 60.239 61.300 -0.018 0.000 1.074 78 I CB 1.625 39.613 38.000 -0.020 0.000 1.258 78 I HN 0.860 nan 8.210 nan 0.000 0.430 79 G N 3.291 112.062 108.800 -0.049 0.000 2.547 79 G HA2 0.570 4.530 3.960 -0.000 0.000 0.291 79 G HA3 0.570 4.530 3.960 -0.000 0.000 0.291 79 G C -2.770 172.062 174.900 -0.113 0.000 1.211 79 G CA -1.619 43.439 45.100 -0.070 0.000 0.950 79 G HN 0.495 nan 8.290 nan 0.000 0.504 80 P HA 0.150 nan 4.420 nan 0.000 0.261 80 P C 0.942 178.046 177.300 -0.327 0.000 1.173 80 P CA 1.691 64.694 63.100 -0.162 0.000 0.760 80 P CB 0.810 32.440 31.700 -0.118 0.000 0.783 81 G N 1.339 109.976 108.800 -0.272 0.000 2.179 81 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.260 81 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.260 81 G C 0.136 174.875 174.900 -0.268 0.000 0.977 81 G CA -0.119 44.774 45.100 -0.345 0.000 0.641 81 G HN 0.539 nan 8.290 nan 0.000 0.533 82 V N 2.200 121.993 119.914 -0.201 0.000 2.446 82 V HA 0.415 4.535 4.120 -0.000 0.000 0.276 82 V C 1.700 177.785 176.094 -0.015 0.000 1.030 82 V CA 1.374 63.638 62.300 -0.060 0.000 1.033 82 V CB 1.014 32.809 31.823 -0.046 0.000 0.993 82 V HN 0.740 nan 8.190 nan 0.000 0.477 83 T N -0.013 114.555 114.554 0.024 0.000 3.023 83 T HA 0.022 4.372 4.350 -0.000 0.000 0.253 83 T C 1.094 175.807 174.700 0.022 0.000 1.038 83 T CA 0.297 62.410 62.100 0.023 0.000 0.962 83 T CB -0.077 68.812 68.868 0.035 0.000 1.018 83 T HN 0.646 nan 8.240 nan 0.000 0.521 84 N N 1.822 120.538 118.700 0.026 0.000 2.368 84 N HA 0.119 4.859 4.740 -0.000 0.000 0.178 84 N C 0.509 176.029 175.510 0.017 0.000 1.076 84 N CA 0.481 53.545 53.050 0.024 0.000 0.889 84 N CB 0.443 38.947 38.487 0.030 0.000 1.040 84 N HN 0.541 nan 8.380 nan 0.000 0.463 85 V N -2.286 117.636 119.914 0.014 0.000 3.160 85 V HA 0.710 4.830 4.120 -0.000 0.000 0.310 85 V C -0.978 175.120 176.094 0.006 0.000 1.181 85 V CA -1.239 61.066 62.300 0.010 0.000 1.047 85 V CB 2.220 34.050 31.823 0.011 0.000 1.068 85 V HN 0.322 nan 8.190 nan 0.000 0.441 86 K N 0.054 120.457 120.400 0.005 0.000 2.509 86 K HA 0.730 5.050 4.320 -0.000 0.000 0.266 86 K C -3.299 173.304 176.600 0.006 0.000 0.987 86 K CA -2.029 54.260 56.287 0.003 0.000 0.868 86 K CB 2.031 34.532 32.500 0.002 0.000 1.421 86 K HN 0.438 nan 8.250 nan 0.000 0.444 87 P HA -0.041 nan 4.420 nan 0.000 0.263 87 P C 0.577 177.883 177.300 0.010 0.000 1.175 87 P CA 1.806 64.912 63.100 0.011 0.000 0.761 87 P CB 0.367 32.073 31.700 0.010 0.000 0.794 88 G N 1.969 110.776 108.800 0.013 0.000 2.234 88 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.235 88 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.235 88 G C -0.006 174.898 174.900 0.007 0.000 0.997 88 G CA -0.278 44.828 45.100 0.010 0.000 0.623 88 G HN 0.510 nan 8.290 nan 0.000 0.514 89 D N 1.737 122.141 120.400 0.006 0.000 2.455 89 D HA 0.354 4.994 4.640 -0.000 0.000 0.241 89 D C 0.801 177.103 176.300 0.004 0.000 1.138 89 D CA 0.409 54.412 54.000 0.005 0.000 0.877 89 D CB 0.651 41.454 40.800 0.006 0.000 1.187 89 D HN 0.359 nan 8.370 nan 0.000 0.451 90 K N 0.955 121.357 120.400 0.003 0.000 2.322 90 K HA 0.355 4.675 4.320 -0.000 0.000 0.283 90 K C -0.199 176.403 176.600 0.003 0.000 1.042 90 K CA -0.518 55.771 56.287 0.002 0.000 0.958 90 K CB 0.990 33.492 32.500 0.004 0.000 0.984 90 K HN 0.249 nan 8.250 nan 0.000 0.473 91 V N 0.315 120.230 119.914 0.002 0.000 3.007 91 V HA 0.591 4.711 4.120 -0.000 0.000 0.311 91 V C -0.582 175.513 176.094 0.002 0.000 1.120 91 V CA -1.138 61.163 62.300 0.002 0.000 0.980 91 V CB 1.798 33.622 31.823 0.002 0.000 1.033 91 V HN 0.595 nan 8.190 nan 0.000 0.429 92 I N 3.260 123.830 120.570 -0.000 0.000 2.389 92 I HA 0.497 4.667 4.170 -0.000 0.000 0.288 92 I C -2.532 173.575 176.117 -0.017 0.000 0.999 92 I CA -2.142 59.156 61.300 -0.002 0.000 1.129 92 I CB 2.635 40.636 38.000 0.002 0.000 1.288 92 I HN 0.487 nan 8.210 nan 0.000 0.444 93 P HA 0.234 nan 4.420 nan 0.000 0.271 93 P C -1.045 176.204 177.300 -0.085 0.000 1.216 93 P CA -0.066 63.023 63.100 -0.019 0.000 0.776 93 P CB 0.591 32.306 31.700 0.026 0.000 0.881 94 L N 3.678 124.817 121.223 -0.139 0.000 2.349 94 L HA 0.345 4.685 4.340 -0.000 0.000 0.278 94 L C 1.207 177.888 176.870 -0.315 0.000 0.996 94 L CA -0.796 53.839 54.840 -0.341 0.000 0.825 94 L CB 1.387 43.254 42.059 -0.320 0.000 1.243 94 L HN 0.459 nan 8.230 nan 0.000 0.412 95 Y N 1.744 121.774 120.300 -0.450 0.000 2.457 95 Y HA 0.321 4.871 4.550 -0.000 0.000 0.292 95 Y C 0.955 176.657 175.900 -0.329 0.000 1.125 95 Y CA -0.151 57.670 58.100 -0.465 0.000 1.254 95 Y CB -0.162 37.699 38.460 -0.998 0.000 1.012 95 Y HN 0.450 nan 8.280 nan 0.000 0.555 96 A N 4.069 126.435 122.820 -0.756 0.000 2.366 96 A HA 0.453 4.773 4.320 -0.000 0.000 0.322 96 A C -2.510 174.988 177.584 -0.144 0.000 1.397 96 A CA -1.815 50.038 52.037 -0.306 0.000 0.984 96 A CB -0.338 18.297 19.000 -0.609 0.000 1.149 96 A HN 0.199 nan 8.150 nan 0.000 0.540 97 P HA 0.350 nan 4.420 nan 0.000 0.276 97 P C -0.846 176.485 177.300 0.052 0.000 1.252 97 P CA -0.402 62.709 63.100 0.019 0.000 0.802 97 P CB 1.135 32.864 31.700 0.048 0.000 1.035 98 L N 2.377 123.625 121.223 0.042 0.000 2.454 98 L HA 0.233 4.573 4.340 -0.000 0.000 0.258 98 L C 0.998 177.896 176.870 0.045 0.000 1.025 98 L CA -0.403 54.473 54.840 0.060 0.000 0.901 98 L CB -0.038 42.059 42.059 0.062 0.000 1.210 98 L HN 0.552 nan 8.230 nan 0.000 0.457 99 C N 1.805 121.134 119.300 0.048 0.000 2.468 99 C HA 0.238 4.697 4.460 -0.000 0.000 0.277 99 C C 1.676 176.679 174.990 0.022 0.000 1.400 99 C CA 0.485 59.518 59.018 0.026 0.000 1.770 99 C CB -0.745 27.008 27.740 0.021 0.000 1.905 99 C HN 0.957 nan 8.230 nan 0.000 0.519 100 R N -0.443 120.079 120.500 0.038 0.000 3.922 100 R HA -0.207 4.133 4.340 -0.000 0.000 0.447 100 R C 1.145 177.456 176.300 0.019 0.000 1.035 100 R CA 1.594 57.714 56.100 0.033 0.000 1.289 100 R CB -1.931 28.386 30.300 0.027 0.000 1.906 100 R HN 0.641 nan 8.270 nan 0.000 0.540 101 K N 0.209 120.615 120.400 0.010 0.000 2.350 101 K HA 0.110 4.430 4.320 -0.000 0.000 0.196 101 K C 1.228 177.816 176.600 -0.020 0.000 1.084 101 K CA 0.902 57.184 56.287 -0.007 0.000 0.967 101 K CB 0.549 33.039 32.500 -0.017 0.000 0.950 101 K HN 0.391 nan 8.250 nan 0.000 0.512 102 C N 1.690 120.980 119.300 -0.017 0.000 2.480 102 C HA 0.236 4.696 4.460 -0.000 0.000 0.358 102 C C 1.826 176.759 174.990 -0.094 0.000 1.309 102 C CA -0.832 58.146 59.018 -0.066 0.000 2.465 102 C CB 0.953 28.661 27.740 -0.054 0.000 2.379 102 C HN 0.522 nan 8.230 nan 0.000 0.642 103 K N 0.121 120.384 120.400 -0.229 0.000 2.152 103 K HA -0.145 4.174 4.320 -0.000 0.000 0.206 103 K C 1.259 177.771 176.600 -0.147 0.000 1.048 103 K CA 1.866 58.003 56.287 -0.250 0.000 0.933 103 K CB -0.441 31.812 32.500 -0.411 0.000 0.721 103 K HN 0.674 nan 8.250 nan 0.000 0.447 104 F N 1.723 121.680 119.950 0.012 0.000 2.149 104 F HA 0.005 4.532 4.527 -0.000 0.000 0.294 104 F C 2.617 178.435 175.800 0.029 0.000 1.095 104 F CA -0.233 57.779 58.000 0.019 0.000 1.276 104 F CB -1.043 37.967 39.000 0.017 0.000 1.023 104 F HN 0.067 nan 8.300 nan 0.000 0.480 105 C N 0.368 119.792 119.300 0.206 0.000 2.422 105 C HA -0.130 4.330 4.460 -0.000 0.000 0.279 105 C C 2.775 177.821 174.990 0.094 0.000 1.305 105 C CA 0.686 59.784 59.018 0.133 0.000 1.757 105 C CB -1.395 26.403 27.740 0.097 0.000 1.962 105 C HN 0.391 nan 8.230 nan 0.000 0.499 106 L N 0.274 121.538 121.223 0.068 0.000 2.552 106 L HA 0.033 4.373 4.340 -0.000 0.000 0.227 106 L C 1.249 178.152 176.870 0.054 0.000 1.146 106 L CA 0.291 55.158 54.840 0.046 0.000 0.858 106 L CB -0.347 41.722 42.059 0.017 0.000 0.969 106 L HN 0.212 nan 8.230 nan 0.000 0.451 107 S N 0.320 116.070 115.700 0.082 0.000 2.525 107 S HA 0.287 4.757 4.470 -0.000 0.000 0.278 107 S C -1.475 173.171 174.600 0.076 0.000 1.234 107 S CA -1.490 56.759 58.200 0.082 0.000 1.058 107 S CB 1.112 64.383 63.200 0.118 0.000 0.983 107 S HN -0.052 nan 8.310 nan 0.000 0.495 108 P HA 0.068 nan 4.420 nan 0.000 0.241 108 P C 0.864 178.186 177.300 0.036 0.000 1.191 108 P CA 0.493 63.621 63.100 0.046 0.000 0.771 108 P CB 0.026 31.746 31.700 0.034 0.000 0.929 109 L N -1.645 119.604 121.223 0.043 0.000 2.558 109 L HA 0.167 4.507 4.340 -0.000 0.000 0.225 109 L C 1.170 178.053 176.870 0.023 0.000 1.128 109 L CA 0.538 55.394 54.840 0.028 0.000 0.868 109 L CB -0.221 41.860 42.059 0.036 0.000 1.006 109 L HN 0.016 nan 8.230 nan 0.000 0.454 110 T N -0.573 114.008 114.554 0.045 0.000 2.894 110 T HA 0.221 4.571 4.350 -0.000 0.000 0.309 110 T C -0.181 174.561 174.700 0.070 0.000 1.208 110 T CA -0.701 61.419 62.100 0.034 0.000 1.016 110 T CB 1.342 70.210 68.868 0.001 0.000 1.192 110 T HN 0.191 nan 8.240 nan 0.000 0.491 111 N N 3.264 122.017 118.700 0.089 0.000 2.214 111 N HA 0.145 4.885 4.740 -0.000 0.000 0.214 111 N C 0.100 175.732 175.510 0.204 0.000 1.132 111 N CA -0.369 52.776 53.050 0.158 0.000 0.856 111 N CB -0.174 38.427 38.487 0.190 0.000 1.020 111 N HN 0.374 nan 8.380 nan 0.000 0.509 112 L N 0.888 122.161 121.223 0.085 0.000 2.452 112 L HA 0.239 4.579 4.340 -0.000 0.000 0.267 112 L C -0.156 176.762 176.870 0.080 0.000 1.188 112 L CA -0.069 54.745 54.840 -0.042 0.000 0.821 112 L CB 0.911 42.708 42.059 -0.438 0.000 1.102 112 L HN 0.332 nan 8.230 nan 0.000 0.470 113 C N 2.719 122.084 119.300 0.108 0.000 2.547 113 C HA 0.606 5.066 4.460 -0.000 0.000 0.313 113 C C 1.562 176.698 174.990 0.243 0.000 1.191 113 C CA -0.217 58.930 59.018 0.214 0.000 1.474 113 C CB 0.826 28.657 27.740 0.152 0.000 2.081 113 C HN 0.995 nan 8.230 nan 0.000 0.476 114 G N 2.987 111.988 108.800 0.336 0.000 2.535 114 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.218 114 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.218 114 G C 1.435 176.409 174.900 0.124 0.000 1.122 114 G CA 0.977 46.230 45.100 0.255 0.000 0.769 114 G HN 0.911 nan 8.290 nan 0.000 0.549 115 K N 0.010 120.469 120.400 0.097 0.000 2.103 115 K HA -0.021 4.299 4.320 -0.000 0.000 0.207 115 K C 0.759 177.394 176.600 0.060 0.000 1.048 115 K CA 0.502 56.827 56.287 0.064 0.000 0.930 115 K CB -0.209 32.326 32.500 0.059 0.000 0.716 115 K HN 0.297 nan 8.250 nan 0.000 0.444 116 I N 2.233 122.842 120.570 0.065 0.000 2.389 116 I HA -0.052 4.118 4.170 -0.000 0.000 0.295 116 I C 1.011 177.142 176.117 0.022 0.000 1.117 116 I CA -0.254 61.067 61.300 0.034 0.000 1.317 116 I CB 1.192 39.196 38.000 0.007 0.000 1.431 116 I HN 0.238 nan 8.210 nan 0.000 0.521 117 S N 3.321 119.033 115.700 0.019 0.000 2.486 117 S HA 0.014 4.484 4.470 -0.000 0.000 0.220 117 S C 1.029 175.628 174.600 -0.002 0.000 1.011 117 S CA -0.176 58.036 58.200 0.021 0.000 0.921 117 S CB -0.073 63.140 63.200 0.021 0.000 0.785 117 S HN 0.631 nan 8.310 nan 0.000 0.517 118 N N 1.986 120.674 118.700 -0.020 0.000 2.739 118 N HA 0.270 5.010 4.740 -0.000 0.000 0.266 118 N C 0.468 175.947 175.510 -0.051 0.000 1.168 118 N CA -0.169 52.860 53.050 -0.035 0.000 1.055 118 N CB -0.163 38.298 38.487 -0.044 0.000 1.393 118 N HN 0.406 nan 8.380 nan 0.000 0.514 119 L N 2.296 123.492 121.223 -0.046 0.000 2.313 119 L HA -0.087 4.253 4.340 -0.000 0.000 0.214 119 L C 2.214 179.050 176.870 -0.056 0.000 1.119 119 L CA 0.708 55.507 54.840 -0.067 0.000 0.809 119 L CB -0.077 41.950 42.059 -0.054 0.000 0.933 119 L HN 0.503 nan 8.230 nan 0.000 0.449 120 K N -0.975 119.398 120.400 -0.044 0.000 2.288 120 K HA -0.040 4.280 4.320 -0.000 0.000 0.201 120 K C 0.878 177.451 176.600 -0.045 0.000 1.048 120 K CA 0.845 57.106 56.287 -0.043 0.000 0.956 120 K CB 0.087 32.560 32.500 -0.045 0.000 0.746 120 K HN 0.057 nan 8.250 nan 0.000 0.461 121 S N 1.035 116.707 115.700 -0.048 0.000 2.413 121 S HA 0.300 4.770 4.470 -0.000 0.000 0.170 121 S C -2.431 172.143 174.600 -0.044 0.000 1.294 121 S CA -1.227 56.957 58.200 -0.027 0.000 1.201 121 S CB 1.230 64.396 63.200 -0.057 0.000 1.328 121 S HN -0.098 nan 8.310 nan 0.000 0.418 122 P HA -0.066 nan 4.420 nan 0.000 0.216 122 P C 1.442 178.560 177.300 -0.304 0.000 1.150 122 P CA 1.352 64.407 63.100 -0.076 0.000 0.843 122 P CB 0.126 31.828 31.700 0.004 0.000 0.787 123 A N -0.129 122.446 122.820 -0.409 0.000 2.125 123 A HA -0.134 4.186 4.320 -0.000 0.000 0.219 123 A C 2.081 179.316 177.584 -0.582 0.000 1.156 123 A CA 1.902 53.345 52.037 -0.990 0.000 0.671 123 A CB -1.280 17.485 19.000 -0.391 0.000 0.794 123 A HN 0.361 nan 8.150 nan 0.000 0.459 124 S N -1.356 114.223 115.700 -0.203 0.000 2.556 124 S HA 0.123 4.593 4.470 -0.000 0.000 0.216 124 S C 0.273 174.799 174.600 -0.123 0.000 0.970 124 S CA -0.128 58.031 58.200 -0.070 0.000 0.912 124 S CB -0.044 63.187 63.200 0.052 0.000 0.790 124 S HN 0.417 nan 8.310 nan 0.000 0.504 125 D N 1.398 121.690 120.400 -0.180 0.000 2.388 125 D HA 0.250 4.890 4.640 -0.000 0.000 0.254 125 D C 0.006 176.255 176.300 -0.084 0.000 1.111 125 D CA 0.072 54.014 54.000 -0.097 0.000 0.993 125 D CB 0.771 41.537 40.800 -0.056 0.000 1.118 125 D HN 0.267 nan 8.370 nan 0.000 0.502 126 Q N -0.220 119.571 119.800 -0.014 0.000 2.487 126 Q HA -0.226 4.114 4.340 -0.000 0.000 0.279 126 Q C 0.552 176.580 176.000 0.047 0.000 1.228 126 Q CA 0.421 56.233 55.803 0.017 0.000 0.873 126 Q CB -1.113 27.658 28.738 0.055 0.000 1.260 126 Q HN 0.547 nan 8.270 nan 0.000 0.471 127 Q N -0.413 119.431 119.800 0.073 0.000 2.424 127 Q HA 0.145 4.485 4.340 -0.000 0.000 0.204 127 Q C 0.398 176.578 176.000 0.300 0.000 0.933 127 Q CA 0.660 56.585 55.803 0.205 0.000 0.929 127 Q CB 0.449 29.257 28.738 0.116 0.000 1.037 127 Q HN 0.435 nan 8.270 nan 0.000 0.511 128 L N -0.104 121.199 121.223 0.134 0.000 2.309 128 L HA 0.403 4.743 4.340 -0.000 0.000 0.261 128 L C -0.011 176.791 176.870 -0.114 0.000 1.021 128 L CA -0.977 53.896 54.840 0.056 0.000 0.823 128 L CB 1.558 43.683 42.059 0.111 0.000 1.366 128 L HN -0.022 nan 8.230 nan 0.000 0.423 129 M N 0.280 119.766 119.600 -0.190 0.000 1.921 129 M HA 0.088 4.568 4.480 -0.000 0.000 0.243 129 M C 1.342 177.602 176.300 -0.068 0.000 1.280 129 M CA 0.373 55.570 55.300 -0.172 0.000 0.988 129 M CB 0.151 32.644 32.600 -0.178 0.000 1.336 129 M HN 0.695 nan 8.290 nan 0.000 0.496 130 E N 0.676 120.848 120.200 -0.047 0.000 2.085 130 E HA -0.240 4.110 4.350 -0.000 0.000 0.194 130 E C 0.714 177.309 176.600 -0.009 0.000 0.994 130 E CA 1.761 58.149 56.400 -0.019 0.000 0.801 130 E CB 0.048 29.743 29.700 -0.009 0.000 0.743 130 E HN 0.668 nan 8.360 nan 0.000 0.453 131 D N -0.079 120.315 120.400 -0.009 0.000 2.324 131 D HA -0.101 4.539 4.640 -0.000 0.000 0.235 131 D C -0.086 176.218 176.300 0.006 0.000 1.095 131 D CA 0.215 54.215 54.000 0.000 0.000 0.871 131 D CB 0.107 40.907 40.800 -0.000 0.000 0.906 131 D HN -0.032 nan 8.370 nan 0.000 0.522 132 K N -0.398 120.007 120.400 0.008 0.000 3.192 132 K HA -0.131 4.189 4.320 -0.000 0.000 0.278 132 K C 0.036 176.657 176.600 0.035 0.000 1.164 132 K CA 1.168 57.472 56.287 0.030 0.000 0.816 132 K CB -3.049 29.472 32.500 0.036 0.000 1.256 132 K HN 0.652 nan 8.250 nan 0.000 0.497 133 T N -3.887 110.675 114.554 0.015 0.000 2.907 133 T HA 0.648 4.998 4.350 -0.000 0.000 0.290 133 T C -0.203 174.508 174.700 0.018 0.000 1.066 133 T CA -0.366 61.742 62.100 0.014 0.000 1.012 133 T CB 2.656 71.525 68.868 0.002 0.000 1.184 133 T HN 0.103 nan 8.240 nan 0.000 0.522 134 S N -0.728 114.995 115.700 0.039 0.000 2.593 134 S HA 0.476 4.946 4.470 -0.000 0.000 0.297 134 S C 0.594 175.229 174.600 0.059 0.000 1.112 134 S CA -0.940 57.343 58.200 0.139 0.000 1.043 134 S CB 1.016 64.282 63.200 0.109 0.000 1.054 134 S HN 0.650 nan 8.310 nan 0.000 0.516 135 R N 1.737 122.267 120.500 0.049 0.000 2.334 135 R HA 0.226 4.566 4.340 -0.000 0.000 0.216 135 R C -0.904 175.170 176.300 -0.376 0.000 0.905 135 R CA 0.222 56.186 56.100 -0.227 0.000 1.064 135 R CB -0.492 29.617 30.300 -0.319 0.000 1.046 135 R HN 0.509 nan 8.270 nan 0.000 0.508 136 F N -0.061 119.872 119.950 -0.028 0.000 2.469 136 F HA 0.399 4.926 4.527 -0.000 0.000 0.332 136 F C 0.518 176.286 175.800 -0.053 0.000 1.103 136 F CA -0.598 57.355 58.000 -0.079 0.000 0.979 136 F CB 1.900 40.797 39.000 -0.172 0.000 1.137 136 F HN -0.354 nan 8.300 nan 0.000 0.463 137 T N 1.879 116.540 114.554 0.178 0.000 2.886 137 T HA 0.515 4.865 4.350 -0.000 0.000 0.292 137 T C -1.615 173.156 174.700 0.118 0.000 1.012 137 T CA -0.614 61.552 62.100 0.110 0.000 0.982 137 T CB 1.621 70.535 68.868 0.076 0.000 1.018 137 T HN 0.778 nan 8.240 nan 0.000 0.451 138 C N 3.852 123.231 119.300 0.130 0.000 2.642 138 C HA 0.546 5.006 4.460 -0.000 0.000 0.344 138 C C -0.303 174.832 174.990 0.241 0.000 1.110 138 C CA -0.654 58.476 59.018 0.187 0.000 1.298 138 C CB -0.277 27.581 27.740 0.197 0.000 1.827 138 C HN 1.072 nan 8.230 nan 0.000 0.467 139 K N 4.192 124.704 120.400 0.187 0.000 3.077 139 K HA -0.194 4.126 4.320 -0.000 0.000 0.264 139 K C 0.996 177.660 176.600 0.106 0.000 1.008 139 K CA 1.085 57.452 56.287 0.134 0.000 0.740 139 K CB -1.613 30.964 32.500 0.128 0.000 1.273 139 K HN 1.935 nan 8.250 nan 0.000 0.477 140 G N -0.617 108.239 108.800 0.093 0.000 2.184 140 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.264 140 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.264 140 G C -0.121 174.823 174.900 0.074 0.000 0.975 140 G CA 0.933 46.075 45.100 0.070 0.000 0.642 140 G HN 0.217 nan 8.290 nan 0.000 0.536 141 K N 0.144 120.606 120.400 0.102 0.000 2.328 141 K HA 0.597 4.917 4.320 -0.000 0.000 0.246 141 K C -2.763 173.880 176.600 0.073 0.000 0.955 141 K CA -2.407 53.937 56.287 0.095 0.000 0.817 141 K CB 1.743 34.327 32.500 0.139 0.000 1.208 141 K HN -0.051 nan 8.250 nan 0.000 0.432 142 P HA 0.114 nan 4.420 nan 0.000 0.269 142 P C -0.648 176.603 177.300 -0.082 0.000 1.209 142 P CA -0.329 62.742 63.100 -0.050 0.000 0.776 142 P CB 0.520 32.134 31.700 -0.144 0.000 0.876 143 V N 3.795 123.671 119.914 -0.063 0.000 2.540 143 V HA 0.279 4.399 4.120 -0.000 0.000 0.302 143 V C -0.359 175.719 176.094 -0.027 0.000 1.035 143 V CA -0.646 61.609 62.300 -0.076 0.000 0.873 143 V CB 0.912 32.670 31.823 -0.108 0.000 0.992 143 V HN 0.392 nan 8.190 nan 0.000 0.428 144 Y N 3.282 123.623 120.300 0.069 0.000 2.379 144 Y HA 0.280 4.830 4.550 -0.000 0.000 0.337 144 Y C 1.310 177.308 175.900 0.165 0.000 1.238 144 Y CA 0.091 58.277 58.100 0.143 0.000 1.405 144 Y CB 0.363 38.863 38.460 0.066 0.000 1.310 144 Y HN 0.577 nan 8.280 nan 0.000 0.569 145 H N 1.334 120.645 119.070 0.401 0.000 2.544 145 H HA 0.178 4.734 4.556 -0.000 0.000 0.365 145 H C -1.189 174.318 175.328 0.299 0.000 1.268 145 H CA -0.215 56.058 56.048 0.374 0.000 1.400 145 H CB 1.025 30.978 29.762 0.318 0.000 1.538 145 H HN 0.513 nan 8.280 nan 0.000 0.597 146 F N 0.492 120.577 119.950 0.224 0.000 2.539 146 F HA 0.174 4.701 4.527 -0.000 0.000 0.318 146 F C -0.210 175.710 175.800 0.201 0.000 1.135 146 F CA -1.044 57.010 58.000 0.091 0.000 0.915 146 F CB 0.362 39.349 39.000 -0.022 0.000 1.176 146 F HN 0.723 nan 8.300 nan 0.000 0.440 147 F N 4.821 124.315 119.950 -0.759 0.000 3.084 147 F HA -0.275 4.252 4.527 -0.000 0.000 0.286 147 F C 1.433 177.110 175.800 -0.204 0.000 0.855 147 F CA 0.884 58.478 58.000 -0.676 0.000 1.091 147 F CB -0.653 37.617 39.000 -1.217 0.000 1.177 147 F HN 1.135 nan 8.300 nan 0.000 0.542 148 G N 0.001 108.873 108.800 0.121 0.000 2.166 148 G HA2 -0.427 3.533 3.960 -0.000 0.000 0.260 148 G HA3 -0.427 3.533 3.960 -0.000 0.000 0.260 148 G C 0.677 175.671 174.900 0.156 0.000 0.986 148 G CA 1.362 46.534 45.100 0.121 0.000 0.683 148 G HN 0.981 nan 8.290 nan 0.000 0.527 149 T N -4.678 109.997 114.554 0.201 0.000 3.232 149 T HA 0.433 4.783 4.350 -0.000 0.000 0.259 149 T C 1.238 176.095 174.700 0.262 0.000 0.987 149 T CA 1.155 63.373 62.100 0.197 0.000 1.096 149 T CB 0.103 69.063 68.868 0.154 0.000 1.131 149 T HN 1.316 nan 8.240 nan 0.000 0.445 150 S N 2.227 118.093 115.700 0.277 0.000 3.484 150 S HA -0.150 4.320 4.470 -0.000 0.000 0.384 150 S C 0.980 175.672 174.600 0.152 0.000 0.932 150 S CA 0.784 59.112 58.200 0.214 0.000 1.293 150 S CB -1.910 61.442 63.200 0.254 0.000 0.919 150 S HN 1.061 nan 8.310 nan 0.000 0.540 151 T N -2.582 112.033 114.554 0.102 0.000 3.129 151 T HA 0.183 4.533 4.350 -0.000 0.000 0.251 151 T C 0.646 175.597 174.700 0.418 0.000 1.117 151 T CA 0.079 62.285 62.100 0.177 0.000 1.034 151 T CB -0.236 68.726 68.868 0.157 0.000 0.968 151 T HN 0.369 nan 8.240 nan 0.000 0.526 152 F N 2.496 122.587 119.950 0.236 0.000 2.696 152 F HA 0.551 5.078 4.527 -0.000 0.000 0.296 152 F C 0.961 176.903 175.800 0.237 0.000 1.181 152 F CA -1.584 56.636 58.000 0.366 0.000 1.411 152 F CB -1.008 38.227 39.000 0.393 0.000 1.014 152 F HN 0.197 nan 8.300 nan 0.000 0.512 153 S N -0.503 115.320 115.700 0.205 0.000 2.526 153 S HA 0.232 4.702 4.470 -0.000 0.000 0.293 153 S C 0.922 175.248 174.600 -0.457 0.000 1.092 153 S CA -0.491 57.680 58.200 -0.047 0.000 0.980 153 S CB 1.810 64.960 63.200 -0.083 0.000 1.048 153 S HN 0.359 nan 8.310 nan 0.000 0.483 154 Q N 2.127 121.443 119.800 -0.807 0.000 2.170 154 Q HA -0.038 4.302 4.340 -0.000 0.000 0.203 154 Q C -0.815 174.660 176.000 -0.875 0.000 0.976 154 Q CA 1.374 56.305 55.803 -1.453 0.000 0.858 154 Q CB 0.089 28.276 28.738 -0.919 0.000 0.907 154 Q HN 0.765 nan 8.270 nan 0.000 0.433 155 Y N -0.861 119.267 120.300 -0.287 0.000 2.409 155 Y HA 0.393 4.942 4.550 -0.000 0.000 0.343 155 Y C -0.081 175.852 175.900 0.054 0.000 0.973 155 Y CA -0.643 57.392 58.100 -0.109 0.000 1.064 155 Y CB 2.287 40.709 38.460 -0.063 0.000 1.207 155 Y HN -0.240 nan 8.280 nan 0.000 0.452 156 T N 2.006 116.675 114.554 0.193 0.000 2.901 156 T HA 0.766 5.116 4.350 -0.000 0.000 0.293 156 T C -1.735 173.053 174.700 0.146 0.000 1.084 156 T CA -0.575 61.690 62.100 0.274 0.000 1.008 156 T CB 1.192 70.236 68.868 0.294 0.000 1.170 156 T HN 0.326 nan 8.240 nan 0.000 0.509 157 V N 3.494 123.468 119.914 0.099 0.000 2.487 157 V HA 0.738 4.858 4.120 -0.000 0.000 0.298 157 V C -0.090 176.055 176.094 0.086 0.000 1.028 157 V CA -0.636 61.694 62.300 0.049 0.000 0.860 157 V CB 1.332 33.133 31.823 -0.037 0.000 0.991 157 V HN 0.855 nan 8.190 nan 0.000 0.427 158 V N 1.822 121.767 119.914 0.052 0.000 3.001 158 V HA 0.873 4.993 4.120 -0.000 0.000 0.314 158 V C 0.182 176.284 176.094 0.014 0.000 1.099 158 V CA -0.573 61.751 62.300 0.039 0.000 0.989 158 V CB 2.046 33.901 31.823 0.052 0.000 1.040 158 V HN 0.948 nan 8.190 nan 0.000 0.434 159 S N 0.976 116.680 115.700 0.005 0.000 2.589 159 S HA 0.128 4.598 4.470 -0.000 0.000 0.265 159 S C 0.746 175.364 174.600 0.030 0.000 1.342 159 S CA 0.516 58.727 58.200 0.018 0.000 1.005 159 S CB 0.852 64.059 63.200 0.011 0.000 0.909 159 S HN 1.194 nan 8.310 nan 0.000 0.555 160 D N 0.664 121.095 120.400 0.053 0.000 2.378 160 D HA -0.091 4.549 4.640 -0.000 0.000 0.227 160 D C 1.294 177.617 176.300 0.039 0.000 1.012 160 D CA 0.684 54.718 54.000 0.056 0.000 0.905 160 D CB -0.748 40.111 40.800 0.099 0.000 0.895 160 D HN 0.764 nan 8.370 nan 0.000 0.532 161 I N -4.069 116.517 120.570 0.026 0.000 3.941 161 I HA 0.364 4.534 4.170 -0.000 0.000 0.335 161 I C -0.204 175.913 176.117 0.001 0.000 1.402 161 I CA -0.557 60.752 61.300 0.015 0.000 1.112 161 I CB -0.234 37.773 38.000 0.012 0.000 1.043 161 I HN -0.296 nan 8.210 nan 0.000 0.395 162 N N 2.565 121.263 118.700 -0.003 0.000 2.467 162 N HA 0.470 5.210 4.740 -0.000 0.000 0.278 162 N C -0.716 174.774 175.510 -0.033 0.000 1.306 162 N CA -0.323 52.711 53.050 -0.026 0.000 0.905 162 N CB 0.935 39.418 38.487 -0.006 0.000 1.236 162 N HN 0.502 nan 8.380 nan 0.000 0.509 163 L N -3.871 117.336 121.223 -0.026 0.000 2.710 163 L HA 0.971 5.311 4.340 -0.000 0.000 0.260 163 L C -1.844 175.017 176.870 -0.015 0.000 0.993 163 L CA -1.324 53.502 54.840 -0.024 0.000 0.877 163 L CB 1.589 43.645 42.059 -0.004 0.000 1.461 163 L HN -0.129 nan 8.230 nan 0.000 0.413 164 A N 1.754 124.566 122.820 -0.013 0.000 2.343 164 A HA 0.578 4.898 4.320 -0.000 0.000 0.316 164 A C -0.818 176.768 177.584 0.003 0.000 1.104 164 A CA -0.693 51.344 52.037 -0.001 0.000 0.768 164 A CB 1.595 20.597 19.000 0.002 0.000 1.213 164 A HN 0.772 nan 8.150 nan 0.000 0.456 165 K N 2.793 123.197 120.400 0.007 0.000 2.368 165 K HA 0.476 4.796 4.320 -0.000 0.000 0.282 165 K C -0.280 176.324 176.600 0.006 0.000 1.035 165 K CA -0.067 56.224 56.287 0.007 0.000 0.973 165 K CB 0.227 32.731 32.500 0.008 0.000 0.957 165 K HN 0.729 nan 8.250 nan 0.000 0.474 166 I N -0.723 119.850 120.570 0.005 0.000 3.206 166 I HA 0.403 4.573 4.170 -0.000 0.000 0.313 166 I C -0.517 175.603 176.117 0.005 0.000 1.103 166 I CA -1.234 60.070 61.300 0.006 0.000 0.985 166 I CB 1.494 39.499 38.000 0.008 0.000 1.240 166 I HN 0.489 nan 8.210 nan 0.000 0.464 167 D N 2.007 122.410 120.400 0.004 0.000 2.525 167 D HA -0.043 4.597 4.640 -0.000 0.000 0.235 167 D C 0.635 176.936 176.300 0.002 0.000 1.137 167 D CA 0.545 54.545 54.000 0.001 0.000 0.868 167 D CB 0.733 41.531 40.800 -0.003 0.000 1.180 167 D HN 0.515 nan 8.370 nan 0.000 0.465 168 D N 2.710 123.109 120.400 -0.001 0.000 2.182 168 D HA -0.131 4.509 4.640 -0.000 0.000 0.201 168 D C 1.349 177.648 176.300 -0.001 0.000 0.986 168 D CA 1.659 55.659 54.000 -0.001 0.000 0.847 168 D CB -0.299 40.500 40.800 -0.003 0.000 0.942 168 D HN 0.720 nan 8.370 nan 0.000 0.467 169 D N -0.213 120.183 120.400 -0.005 0.000 2.340 169 D HA 0.387 5.027 4.640 -0.000 0.000 0.220 169 D C 0.907 177.206 176.300 -0.001 0.000 1.039 169 D CA 0.465 54.460 54.000 -0.008 0.000 0.866 169 D CB -0.279 40.509 40.800 -0.020 0.000 0.913 169 D HN 0.307 nan 8.370 nan 0.000 0.523 170 A N 0.700 123.526 122.820 0.010 0.000 2.511 170 A HA 0.378 4.698 4.320 -0.000 0.000 0.242 170 A C 0.554 178.162 177.584 0.039 0.000 1.069 170 A CA -0.214 51.842 52.037 0.032 0.000 0.763 170 A CB 0.126 19.146 19.000 0.034 0.000 1.001 170 A HN 0.323 nan 8.150 nan 0.000 0.498 171 N N 2.489 121.231 118.700 0.071 0.000 2.402 171 N HA 0.144 4.884 4.740 -0.000 0.000 0.259 171 N C 0.705 176.244 175.510 0.048 0.000 1.167 171 N CA -0.073 53.017 53.050 0.067 0.000 0.949 171 N CB 0.034 38.585 38.487 0.107 0.000 1.212 171 N HN 0.595 nan 8.380 nan 0.000 0.493 172 L N 2.326 123.567 121.223 0.030 0.000 2.275 172 L HA -0.063 4.277 4.340 -0.000 0.000 0.215 172 L C 1.489 178.369 176.870 0.017 0.000 1.119 172 L CA 0.954 55.806 54.840 0.020 0.000 0.790 172 L CB -0.095 41.975 42.059 0.019 0.000 0.919 172 L HN 0.565 nan 8.230 nan 0.000 0.443 173 E N -0.478 119.734 120.200 0.020 0.000 2.511 173 E HA -0.056 4.294 4.350 -0.000 0.000 0.196 173 E C 1.739 178.335 176.600 -0.007 0.000 1.066 173 E CA 0.129 56.538 56.400 0.015 0.000 0.871 173 E CB 0.318 30.029 29.700 0.020 0.000 0.863 173 E HN 0.342 nan 8.360 nan 0.000 0.520 174 R N -0.247 120.238 120.500 -0.025 0.000 2.243 174 R HA 0.031 4.371 4.340 -0.000 0.000 0.193 174 R C 2.347 178.523 176.300 -0.208 0.000 0.933 174 R CA 0.757 56.788 56.100 -0.114 0.000 1.105 174 R CB -0.299 29.934 30.300 -0.112 0.000 1.169 174 R HN 0.134 nan 8.270 nan 0.000 0.599 175 V N 0.337 120.161 119.914 -0.150 0.000 2.913 175 V HA -0.164 3.956 4.120 -0.000 0.000 0.260 175 V C 2.508 178.557 176.094 -0.075 0.000 1.098 175 V CA 1.364 63.577 62.300 -0.145 0.000 1.121 175 V CB -1.647 30.146 31.823 -0.050 0.000 0.714 175 V HN 0.335 nan 8.190 nan 0.000 0.487 176 C N 0.012 119.287 119.300 -0.042 0.000 2.403 176 C HA -0.096 4.364 4.460 -0.000 0.000 0.282 176 C C 2.428 177.417 174.990 -0.002 0.000 1.297 176 C CA 0.760 59.775 59.018 -0.005 0.000 1.785 176 C CB -1.990 25.761 27.740 0.018 0.000 1.963 176 C HN 0.578 nan 8.230 nan 0.000 0.507 177 L N 0.528 121.728 121.223 -0.038 0.000 2.201 177 L HA -0.045 4.295 4.340 -0.000 0.000 0.212 177 L C 2.684 179.585 176.870 0.051 0.000 1.105 177 L CA 1.115 55.949 54.840 -0.009 0.000 0.775 177 L CB -0.502 41.519 42.059 -0.064 0.000 0.913 177 L HN 0.392 nan 8.230 nan 0.000 0.440 178 L N -0.494 120.739 121.223 0.017 0.000 2.465 178 L HA -0.031 4.309 4.340 -0.000 0.000 0.224 178 L C 2.504 179.489 176.870 0.192 0.000 1.145 178 L CA 0.654 55.545 54.840 0.085 0.000 0.834 178 L CB -0.956 41.109 42.059 0.010 0.000 0.944 178 L HN 0.272 nan 8.230 nan 0.000 0.451 179 G N -1.364 107.528 108.800 0.153 0.000 2.471 179 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.219 179 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.219 179 G C 1.293 176.377 174.900 0.306 0.000 1.125 179 G CA 0.978 46.172 45.100 0.157 0.000 0.775 179 G HN 0.493 nan 8.290 nan 0.000 0.548 180 C N -2.741 116.775 119.300 0.359 0.000 3.343 180 C HA 0.419 4.879 4.460 -0.000 0.000 0.357 180 C C 2.864 178.037 174.990 0.306 0.000 1.965 180 C CA 1.449 60.765 59.018 0.497 0.000 1.798 180 C CB -0.528 27.447 27.740 0.393 0.000 2.074 180 C HN 0.356 nan 8.230 nan 0.000 0.575 181 G N 0.499 109.412 108.800 0.189 0.000 2.459 181 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.217 181 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.217 181 G C 1.338 176.296 174.900 0.097 0.000 1.183 181 G CA 1.498 46.681 45.100 0.137 0.000 0.776 181 G HN 0.594 nan 8.290 nan 0.000 0.552 182 F N 2.189 122.121 119.950 -0.030 0.000 2.075 182 F HA -0.086 4.441 4.527 -0.000 0.000 0.297 182 F C 2.943 178.684 175.800 -0.098 0.000 1.113 182 F CA 1.997 59.929 58.000 -0.114 0.000 1.218 182 F CB -0.425 38.426 39.000 -0.249 0.000 0.984 182 F HN 0.156 nan 8.300 nan 0.000 0.472 183 S N -0.291 115.319 115.700 -0.150 0.000 2.383 183 S HA -0.201 4.269 4.470 -0.000 0.000 0.229 183 S C 1.922 176.425 174.600 -0.161 0.000 1.030 183 S CA 1.770 59.815 58.200 -0.257 0.000 1.002 183 S CB -0.747 62.165 63.200 -0.480 0.000 0.829 183 S HN 0.519 nan 8.310 nan 0.000 0.467 184 T N 1.453 115.913 114.554 -0.156 0.000 2.701 184 T HA -0.019 4.331 4.350 -0.000 0.000 0.263 184 T C 2.116 176.752 174.700 -0.105 0.000 1.040 184 T CA 1.332 63.377 62.100 -0.092 0.000 1.147 184 T CB -0.871 68.032 68.868 0.059 0.000 0.865 184 T HN 0.534 nan 8.240 nan 0.000 0.426 185 G N -0.190 108.544 108.800 -0.109 0.000 2.404 185 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.215 185 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.215 185 G C 1.419 176.224 174.900 -0.159 0.000 1.174 185 G CA 0.582 45.620 45.100 -0.103 0.000 0.780 185 G HN 0.469 nan 8.290 nan 0.000 0.537 186 Y N 1.843 121.855 120.300 -0.479 0.000 2.114 186 Y HA -0.024 4.526 4.550 -0.000 0.000 0.284 186 Y C 2.847 178.596 175.900 -0.251 0.000 1.143 186 Y CA 1.707 59.511 58.100 -0.494 0.000 1.135 186 Y CB -0.570 37.216 38.460 -1.123 0.000 0.980 186 Y HN 0.131 nan 8.280 nan 0.000 0.499 187 G N -0.638 108.106 108.800 -0.094 0.000 2.422 187 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.218 187 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.218 187 G C 1.819 176.421 174.900 -0.497 0.000 1.140 187 G CA 0.828 45.644 45.100 -0.474 0.000 0.775 187 G HN 0.590 nan 8.290 nan 0.000 0.545 188 A N 1.201 123.834 122.820 -0.311 0.000 1.908 188 A HA 0.225 4.545 4.320 -0.000 0.000 0.218 188 A C 2.795 180.236 177.584 -0.238 0.000 1.181 188 A CA 2.284 54.184 52.037 -0.229 0.000 0.627 188 A CB -0.717 18.212 19.000 -0.120 0.000 0.818 188 A HN 0.724 nan 8.150 nan 0.000 0.445 189 A N -0.324 122.339 122.820 -0.261 0.000 1.873 189 A HA 0.001 4.321 4.320 -0.000 0.000 0.215 189 A C 2.133 179.505 177.584 -0.353 0.000 1.186 189 A CA 1.511 53.378 52.037 -0.284 0.000 0.616 189 A CB -0.492 18.348 19.000 -0.266 0.000 0.823 189 A HN 0.484 nan 8.150 nan 0.000 0.442 190 I N -0.436 119.893 120.570 -0.401 0.000 2.277 190 I HA -0.140 4.030 4.170 -0.000 0.000 0.243 190 I C 2.024 177.926 176.117 -0.358 0.000 1.094 190 I CA 1.006 62.078 61.300 -0.380 0.000 1.393 190 I CB -0.243 37.520 38.000 -0.394 0.000 1.078 190 I HN 0.278 nan 8.210 nan 0.000 0.417 191 N N 0.601 119.036 118.700 -0.441 0.000 2.368 191 N HA -0.008 4.732 4.740 -0.000 0.000 0.178 191 N C 1.435 176.779 175.510 -0.276 0.000 1.021 191 N CA 1.029 53.835 53.050 -0.405 0.000 0.875 191 N CB -0.284 37.833 38.487 -0.617 0.000 1.020 191 N HN 0.343 nan 8.380 nan 0.000 0.433 192 N N 0.934 119.478 118.700 -0.259 0.000 2.322 192 N HA 0.136 4.876 4.740 -0.000 0.000 0.186 192 N C 1.748 177.188 175.510 -0.117 0.000 1.037 192 N CA 0.911 53.864 53.050 -0.162 0.000 0.869 192 N CB -0.132 38.273 38.487 -0.136 0.000 1.036 192 N HN 0.094 nan 8.380 nan 0.000 0.439 193 A N 1.138 123.877 122.820 -0.136 0.000 1.930 193 A HA -0.060 4.260 4.320 -0.000 0.000 0.217 193 A C 0.463 177.958 177.584 -0.149 0.000 1.175 193 A CA 1.036 53.021 52.037 -0.087 0.000 0.627 193 A CB -0.330 18.593 19.000 -0.127 0.000 0.815 193 A HN 0.298 nan 8.150 nan 0.000 0.443 194 K N -1.030 119.213 120.400 -0.262 0.000 3.239 194 K HA -0.112 4.208 4.320 -0.000 0.000 0.270 194 K C -0.501 175.790 176.600 -0.514 0.000 1.049 194 K CA 0.327 56.449 56.287 -0.274 0.000 0.769 194 K CB -2.195 30.235 32.500 -0.118 0.000 1.305 194 K HN 0.270 nan 8.250 nan 0.000 0.469 195 V N 1.587 121.018 119.914 -0.805 0.000 2.644 195 V HA -0.057 4.063 4.120 -0.000 0.000 0.305 195 V C 1.306 177.090 176.094 -0.516 0.000 1.053 195 V CA 0.980 62.596 62.300 -1.140 0.000 1.186 195 V CB 0.813 32.205 31.823 -0.718 0.000 0.895 195 V HN 0.505 nan 8.190 nan 0.000 0.490 196 T N 4.241 118.615 114.554 -0.300 0.000 2.945 196 T HA 0.570 4.920 4.350 -0.000 0.000 0.286 196 T C -2.822 171.871 174.700 -0.013 0.000 1.025 196 T CA -2.512 59.556 62.100 -0.055 0.000 1.039 196 T CB 1.772 70.690 68.868 0.083 0.000 1.068 196 T HN 0.422 nan 8.240 nan 0.000 0.497 197 P HA 0.281 nan 4.420 nan 0.000 0.264 197 P C 1.144 178.457 177.300 0.021 0.000 1.193 197 P CA 1.075 64.173 63.100 -0.002 0.000 0.763 197 P CB 0.163 31.858 31.700 -0.008 0.000 0.810 198 G N 1.801 110.618 108.800 0.028 0.000 2.176 198 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.253 198 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.253 198 G C 0.415 175.358 174.900 0.071 0.000 0.979 198 G CA 0.330 45.453 45.100 0.039 0.000 0.641 198 G HN 0.791 nan 8.290 nan 0.000 0.530 199 S N -0.099 115.667 115.700 0.111 0.000 2.624 199 S HA 0.697 5.167 4.470 -0.000 0.000 0.263 199 S C 0.317 175.017 174.600 0.167 0.000 1.287 199 S CA 0.628 58.944 58.200 0.195 0.000 0.990 199 S CB 1.613 65.059 63.200 0.410 0.000 0.950 199 S HN 1.564 nan 8.310 nan 0.000 0.561 200 T N -1.491 113.174 114.554 0.185 0.000 2.824 200 T HA 0.666 5.016 4.350 -0.000 0.000 0.280 200 T C -0.398 174.411 174.700 0.180 0.000 0.995 200 T CA -0.802 61.378 62.100 0.134 0.000 1.009 200 T CB 0.088 69.007 68.868 0.086 0.000 0.955 200 T HN 0.746 nan 8.240 nan 0.000 0.452 201 C N 2.198 121.576 119.300 0.130 0.000 2.634 201 C HA 0.948 5.408 4.460 -0.000 0.000 0.313 201 C C 0.292 175.314 174.990 0.054 0.000 1.198 201 C CA -0.797 58.305 59.018 0.139 0.000 1.605 201 C CB 1.071 28.877 27.740 0.111 0.000 2.196 201 C HN 1.226 nan 8.230 nan 0.000 0.486 202 A N 1.787 124.642 122.820 0.059 0.000 2.330 202 A HA 0.800 5.120 4.320 -0.000 0.000 0.313 202 A C -1.111 176.463 177.584 -0.017 0.000 1.124 202 A CA -0.292 51.713 52.037 -0.054 0.000 0.774 202 A CB 0.855 19.824 19.000 -0.052 0.000 1.198 202 A HN 0.746 nan 8.150 nan 0.000 0.465 203 V N 3.006 122.845 119.914 -0.126 0.000 2.378 203 V HA 0.391 4.511 4.120 -0.000 0.000 0.288 203 V C -1.114 174.914 176.094 -0.111 0.000 1.016 203 V CA -0.232 62.059 62.300 -0.015 0.000 0.840 203 V CB 0.646 32.473 31.823 0.008 0.000 0.994 203 V HN 0.708 nan 8.190 nan 0.000 0.431 204 F N 2.859 122.846 119.950 0.062 0.000 2.405 204 F HA 0.713 5.240 4.527 -0.000 0.000 0.355 204 F C 0.936 176.775 175.800 0.066 0.000 1.121 204 F CA -0.011 58.029 58.000 0.067 0.000 1.112 204 F CB 1.501 40.540 39.000 0.065 0.000 1.126 204 F HN 0.757 nan 8.300 nan 0.000 0.481 205 G N 4.132 113.049 108.800 0.194 0.000 3.409 205 G HA2 -0.146 3.814 3.960 -0.000 0.000 0.686 205 G HA3 -0.146 3.814 3.960 -0.000 0.000 0.686 205 G C -0.935 174.032 174.900 0.113 0.000 1.017 205 G CA -1.067 44.117 45.100 0.140 0.000 0.854 205 G HN 0.714 nan 8.290 nan 0.000 0.508 206 L N 3.027 124.315 121.223 0.109 0.000 3.030 206 L HA 0.490 4.830 4.340 -0.000 0.000 0.252 206 L C 1.484 178.409 176.870 0.092 0.000 1.316 206 L CA 0.069 54.973 54.840 0.107 0.000 0.975 206 L CB 0.164 42.309 42.059 0.144 0.000 1.357 206 L HN 0.768 nan 8.230 nan 0.000 0.534 207 G N -0.656 108.197 108.800 0.088 0.000 2.695 207 G HA2 0.376 4.336 3.960 -0.000 0.000 0.213 207 G HA3 0.376 4.336 3.960 -0.000 0.000 0.213 207 G C 1.015 175.969 174.900 0.089 0.000 1.406 207 G CA 0.269 45.420 45.100 0.086 0.000 1.049 207 G HN 0.263 nan 8.290 nan 0.000 0.573 208 G N -0.976 107.878 108.800 0.090 0.000 2.446 208 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.217 208 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.217 208 G C 1.668 176.624 174.900 0.093 0.000 1.168 208 G CA 1.652 46.807 45.100 0.092 0.000 0.771 208 G HN 0.411 nan 8.290 nan 0.000 0.551 209 V N 1.443 121.410 119.914 0.088 0.000 2.307 209 V HA -0.030 4.090 4.120 -0.000 0.000 0.245 209 V C 3.147 179.276 176.094 0.057 0.000 1.045 209 V CA 2.014 64.355 62.300 0.068 0.000 1.024 209 V CB -1.112 30.759 31.823 0.081 0.000 0.651 209 V HN 0.447 nan 8.190 nan 0.000 0.449 210 G N -0.220 108.625 108.800 0.074 0.000 2.418 210 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.217 210 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.217 210 G C 1.596 176.539 174.900 0.072 0.000 1.158 210 G CA 0.835 45.980 45.100 0.074 0.000 0.771 210 G HN 0.456 nan 8.290 nan 0.000 0.545 211 L N 0.864 122.138 121.223 0.086 0.000 2.131 211 L HA -0.067 4.273 4.340 -0.000 0.000 0.210 211 L C 3.112 180.050 176.870 0.113 0.000 1.092 211 L CA 1.052 55.951 54.840 0.098 0.000 0.759 211 L CB -0.233 41.889 42.059 0.106 0.000 0.903 211 L HN 0.179 nan 8.230 nan 0.000 0.435 212 S N -0.085 115.674 115.700 0.098 0.000 2.387 212 S HA -0.080 4.390 4.470 -0.000 0.000 0.226 212 S C 2.210 176.824 174.600 0.023 0.000 1.026 212 S CA 0.993 59.229 58.200 0.061 0.000 0.972 212 S CB -0.157 62.997 63.200 -0.076 0.000 0.814 212 S HN 0.486 nan 8.310 nan 0.000 0.477 213 A N 1.285 124.107 122.820 0.004 0.000 1.933 213 A HA -0.023 4.297 4.320 -0.000 0.000 0.218 213 A C 2.305 179.891 177.584 0.004 0.000 1.175 213 A CA 1.281 53.306 52.037 -0.020 0.000 0.628 213 A CB -0.880 18.117 19.000 -0.006 0.000 0.814 213 A HN 0.327 nan 8.150 nan 0.000 0.444 214 V N 0.101 120.040 119.914 0.041 0.000 2.287 214 V HA -0.357 3.763 4.120 -0.000 0.000 0.248 214 V C 2.662 178.803 176.094 0.078 0.000 1.053 214 V CA 2.381 64.710 62.300 0.049 0.000 1.027 214 V CB -0.709 31.151 31.823 0.061 0.000 0.646 214 V HN 0.590 nan 8.190 nan 0.000 0.447 215 M N -0.037 119.650 119.600 0.145 0.000 2.149 215 M HA -0.122 4.358 4.480 -0.000 0.000 0.261 215 M C 2.240 178.687 176.300 0.245 0.000 1.064 215 M CA 2.100 57.550 55.300 0.250 0.000 1.102 215 M CB -0.887 31.940 32.600 0.379 0.000 1.369 215 M HN 0.520 nan 8.290 nan 0.000 0.408 216 G N -0.490 108.362 108.800 0.087 0.000 2.404 216 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.215 216 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.215 216 G C 1.509 176.288 174.900 -0.202 0.000 1.174 216 G CA 0.854 45.777 45.100 -0.294 0.000 0.780 216 G HN 0.461 nan 8.290 nan 0.000 0.537 217 C N 0.131 119.362 119.300 -0.116 0.000 2.413 217 C HA 0.027 4.487 4.460 -0.000 0.000 0.276 217 C C 2.728 177.685 174.990 -0.055 0.000 1.248 217 C CA 1.202 60.158 59.018 -0.102 0.000 1.742 217 C CB -0.614 27.092 27.740 -0.056 0.000 2.017 217 C HN 0.552 nan 8.230 nan 0.000 0.481 218 K N 1.118 121.518 120.400 -0.000 0.000 2.026 218 K HA -0.129 4.191 4.320 -0.000 0.000 0.208 218 K C 2.161 178.780 176.600 0.032 0.000 1.048 218 K CA 1.601 57.907 56.287 0.031 0.000 0.929 218 K CB -0.330 32.213 32.500 0.072 0.000 0.713 218 K HN 0.395 nan 8.250 nan 0.000 0.439 219 A N 0.880 123.729 122.820 0.048 0.000 1.978 219 A HA -0.101 4.218 4.320 -0.000 0.000 0.220 219 A C 2.181 179.756 177.584 -0.015 0.000 1.170 219 A CA 1.855 53.927 52.037 0.058 0.000 0.636 219 A CB -0.634 18.431 19.000 0.109 0.000 0.810 219 A HN 0.483 nan 8.150 nan 0.000 0.448 220 A N -2.070 120.701 122.820 -0.082 0.000 2.206 220 A HA 0.396 4.716 4.320 -0.000 0.000 0.211 220 A C 1.762 179.304 177.584 -0.069 0.000 1.158 220 A CA 1.312 53.285 52.037 -0.108 0.000 0.761 220 A CB -0.754 18.130 19.000 -0.194 0.000 0.801 220 A HN 1.893 nan 8.150 nan 0.000 0.473 221 G N -2.190 106.589 108.800 -0.036 0.000 2.148 221 G HA2 0.164 4.124 3.960 -0.000 0.000 0.203 221 G HA3 0.164 4.124 3.960 -0.000 0.000 0.203 221 G C 0.371 175.269 174.900 -0.004 0.000 0.993 221 G CA 0.100 45.192 45.100 -0.013 0.000 0.661 221 G HN 1.544 nan 8.290 nan 0.000 0.518 222 A N 0.548 123.361 122.820 -0.011 0.000 2.540 222 A HA 0.595 4.915 4.320 -0.000 0.000 0.239 222 A C 1.661 179.260 177.584 0.025 0.000 1.061 222 A CA 1.415 53.462 52.037 0.017 0.000 0.758 222 A CB 0.317 19.323 19.000 0.011 0.000 0.991 222 A HN 1.738 nan 8.150 nan 0.000 0.502 223 S N 1.717 117.440 115.700 0.038 0.000 2.503 223 S HA 0.174 4.644 4.470 -0.000 0.000 0.217 223 S C 0.760 175.376 174.600 0.027 0.000 0.999 223 S CA 0.332 58.550 58.200 0.030 0.000 0.914 223 S CB 0.053 63.272 63.200 0.032 0.000 0.782 223 S HN 0.791 nan 8.310 nan 0.000 0.520 224 R N 0.174 120.694 120.500 0.033 0.000 2.564 224 R HA 0.656 4.996 4.340 -0.000 0.000 0.284 224 R C -2.082 174.229 176.300 0.019 0.000 1.031 224 R CA -0.631 55.481 56.100 0.020 0.000 0.904 224 R CB 1.334 31.646 30.300 0.020 0.000 1.199 224 R HN 0.310 nan 8.270 nan 0.000 0.443 225 I N 6.342 126.911 120.570 -0.002 0.000 2.468 225 I HA 0.333 4.503 4.170 -0.000 0.000 0.284 225 I C -0.542 175.546 176.117 -0.049 0.000 1.038 225 I CA -0.615 60.678 61.300 -0.012 0.000 1.083 225 I CB 1.953 39.951 38.000 -0.004 0.000 1.223 225 I HN 0.474 nan 8.210 nan 0.000 0.443 226 I N 5.410 125.936 120.570 -0.074 0.000 2.304 226 I HA 0.393 4.563 4.170 -0.000 0.000 0.291 226 I C 0.875 176.881 176.117 -0.184 0.000 1.018 226 I CA -0.241 60.977 61.300 -0.136 0.000 1.260 226 I CB 1.301 39.216 38.000 -0.142 0.000 1.390 226 I HN 0.604 nan 8.210 nan 0.000 0.475 227 G N 7.004 115.689 108.800 -0.191 0.000 2.338 227 G HA2 0.664 4.623 3.960 -0.000 0.000 0.298 227 G HA3 0.664 4.623 3.960 -0.000 0.000 0.298 227 G C -0.733 174.039 174.900 -0.214 0.000 1.140 227 G CA -0.296 44.703 45.100 -0.168 0.000 0.860 227 G HN 0.431 nan 8.290 nan 0.000 0.470 228 I N 2.062 122.517 120.570 -0.193 0.000 2.406 228 I HA 0.432 4.602 4.170 -0.000 0.000 0.290 228 I C -0.546 175.641 176.117 0.117 0.000 0.999 228 I CA -0.506 60.724 61.300 -0.118 0.000 1.124 228 I CB 2.263 40.004 38.000 -0.431 0.000 1.289 228 I HN 0.294 nan 8.210 nan 0.000 0.441 229 D N 4.443 125.018 120.400 0.291 0.000 2.837 229 D HA 0.359 4.999 4.640 -0.000 0.000 0.220 229 D C 0.656 177.048 176.300 0.154 0.000 1.236 229 D CA -0.430 53.698 54.000 0.214 0.000 0.838 229 D CB 2.346 43.253 40.800 0.177 0.000 1.647 229 D HN 0.519 nan 8.370 nan 0.000 0.486 230 I N -0.051 120.570 120.570 0.086 0.000 3.001 230 I HA 0.104 4.274 4.170 -0.000 0.000 0.268 230 I C 0.580 176.680 176.117 -0.028 0.000 1.267 230 I CA 0.337 61.665 61.300 0.047 0.000 1.472 230 I CB -0.136 37.893 38.000 0.048 0.000 1.089 230 I HN -0.029 nan 8.210 nan 0.000 0.468 231 N N 1.137 119.784 118.700 -0.088 0.000 2.501 231 N HA 0.212 4.952 4.740 -0.000 0.000 0.245 231 N C 0.343 175.579 175.510 -0.458 0.000 0.974 231 N CA -0.206 52.737 53.050 -0.177 0.000 0.941 231 N CB 1.348 39.774 38.487 -0.102 0.000 1.122 231 N HN 0.002 nan 8.380 nan 0.000 0.507 232 S N 1.152 116.504 115.700 -0.579 0.000 2.515 232 S HA -0.081 4.389 4.470 -0.000 0.000 0.231 232 S C 1.337 175.465 174.600 -0.786 0.000 0.987 232 S CA 0.373 57.869 58.200 -1.173 0.000 0.936 232 S CB 0.139 63.012 63.200 -0.545 0.000 0.766 232 S HN 0.629 nan 8.310 nan 0.000 0.528 233 E N 1.291 121.260 120.200 -0.385 0.000 2.338 233 E HA -0.009 4.341 4.350 -0.000 0.000 0.197 233 E C 1.650 178.166 176.600 -0.141 0.000 1.007 233 E CA 0.572 56.859 56.400 -0.189 0.000 0.849 233 E CB -0.229 29.409 29.700 -0.103 0.000 0.774 233 E HN 0.450 nan 8.360 nan 0.000 0.506 234 K N -0.417 119.857 120.400 -0.211 0.000 2.459 234 K HA 0.105 4.425 4.320 -0.000 0.000 0.193 234 K C 1.457 178.145 176.600 0.147 0.000 1.030 234 K CA 0.316 56.585 56.287 -0.030 0.000 1.026 234 K CB -0.164 32.333 32.500 -0.006 0.000 0.809 234 K HN 0.305 nan 8.250 nan 0.000 0.504 235 F N 0.700 120.660 119.950 0.017 0.000 2.206 235 F HA -0.095 4.432 4.527 -0.000 0.000 0.298 235 F C 2.338 178.146 175.800 0.014 0.000 1.090 235 F CA 0.024 58.031 58.000 0.011 0.000 1.323 235 F CB -1.241 37.763 39.000 0.007 0.000 1.028 235 F HN -0.284 nan 8.300 nan 0.000 0.492 236 V N 0.195 120.229 119.914 0.200 0.000 2.287 236 V HA -0.277 3.843 4.120 -0.000 0.000 0.248 236 V C 2.618 178.769 176.094 0.094 0.000 1.053 236 V CA 1.653 64.022 62.300 0.116 0.000 1.027 236 V CB -0.501 31.369 31.823 0.077 0.000 0.646 236 V HN 0.175 nan 8.190 nan 0.000 0.447 237 K N 0.075 120.530 120.400 0.092 0.000 2.032 237 K HA -0.143 4.177 4.320 -0.000 0.000 0.209 237 K C 2.316 178.970 176.600 0.091 0.000 1.048 237 K CA 1.660 57.996 56.287 0.081 0.000 0.927 237 K CB -0.747 31.798 32.500 0.076 0.000 0.712 237 K HN 0.477 nan 8.250 nan 0.000 0.441 238 A N 1.869 124.756 122.820 0.113 0.000 1.883 238 A HA -0.206 4.114 4.320 -0.000 0.000 0.217 238 A C 2.104 179.727 177.584 0.065 0.000 1.186 238 A CA 1.765 53.861 52.037 0.097 0.000 0.624 238 A CB -0.348 18.723 19.000 0.119 0.000 0.822 238 A HN 0.275 nan 8.150 nan 0.000 0.444 239 K N -0.471 119.965 120.400 0.059 0.000 2.057 239 K HA -0.050 4.270 4.320 -0.000 0.000 0.207 239 K C 2.310 178.935 176.600 0.042 0.000 1.049 239 K CA 1.045 57.352 56.287 0.034 0.000 0.931 239 K CB -0.342 32.174 32.500 0.027 0.000 0.714 239 K HN 0.446 nan 8.250 nan 0.000 0.440 240 A N 1.356 124.208 122.820 0.053 0.000 1.940 240 A HA -0.121 4.199 4.320 -0.000 0.000 0.219 240 A C 1.929 179.549 177.584 0.060 0.000 1.176 240 A CA 1.291 53.359 52.037 0.051 0.000 0.631 240 A CB -0.451 18.580 19.000 0.052 0.000 0.814 240 A HN 0.192 nan 8.150 nan 0.000 0.446 241 L N -1.985 119.280 121.223 0.071 0.000 2.592 241 L HA 0.272 4.612 4.340 -0.000 0.000 0.227 241 L C 1.541 178.462 176.870 0.084 0.000 1.127 241 L CA 0.564 55.457 54.840 0.089 0.000 0.884 241 L CB 0.192 42.316 42.059 0.107 0.000 1.065 241 L HN 0.586 nan 8.230 nan 0.000 0.457 242 G N -0.692 108.144 108.800 0.060 0.000 2.425 242 G HA2 -0.124 3.836 3.960 -0.000 0.000 0.177 242 G HA3 -0.124 3.836 3.960 -0.000 0.000 0.177 242 G C 0.352 175.268 174.900 0.026 0.000 0.999 242 G CA -0.225 44.904 45.100 0.048 0.000 0.723 242 G HN 0.291 nan 8.290 nan 0.000 0.491 243 A N 1.234 124.065 122.820 0.017 0.000 2.524 243 A HA 0.560 4.880 4.320 -0.000 0.000 0.250 243 A C 1.632 179.200 177.584 -0.026 0.000 1.078 243 A CA 1.616 53.645 52.037 -0.014 0.000 0.761 243 A CB 0.236 19.217 19.000 -0.031 0.000 1.012 243 A HN 1.298 nan 8.150 nan 0.000 0.500 244 T N -0.554 113.980 114.554 -0.034 0.000 3.054 244 T HA 0.204 4.554 4.350 -0.000 0.000 0.259 244 T C -0.024 174.638 174.700 -0.062 0.000 1.092 244 T CA 1.061 63.140 62.100 -0.034 0.000 1.121 244 T CB -0.280 68.575 68.868 -0.021 0.000 0.912 244 T HN 0.636 nan 8.240 nan 0.000 0.489 245 D N -0.716 119.625 120.400 -0.099 0.000 2.753 245 D HA 0.615 5.255 4.640 -0.000 0.000 0.224 245 D C -1.545 174.607 176.300 -0.246 0.000 1.213 245 D CA -0.467 53.446 54.000 -0.146 0.000 0.833 245 D CB 1.839 42.567 40.800 -0.121 0.000 1.607 245 D HN 0.182 nan 8.370 nan 0.000 0.463 246 C N 1.615 120.685 119.300 -0.383 0.000 2.535 246 C HA 0.690 5.150 4.460 -0.000 0.000 0.319 246 C C -1.079 173.475 174.990 -0.727 0.000 1.171 246 C CA -0.651 57.922 59.018 -0.742 0.000 1.394 246 C CB 0.371 27.338 27.740 -1.289 0.000 1.990 246 C HN 0.467 nan 8.230 nan 0.000 0.466 247 L N 3.447 124.340 121.223 -0.551 0.000 2.410 247 L HA 0.520 4.860 4.340 -0.000 0.000 0.270 247 L C -0.556 176.371 176.870 0.094 0.000 0.983 247 L CA -0.359 54.366 54.840 -0.191 0.000 0.822 247 L CB 1.576 43.562 42.059 -0.121 0.000 1.285 247 L HN 0.590 nan 8.230 nan 0.000 0.409 248 N N 3.290 122.140 118.700 0.250 0.000 2.425 248 N HA 0.330 5.070 4.740 -0.000 0.000 0.268 248 N C -2.054 173.542 175.510 0.143 0.000 0.991 248 N CA -1.958 51.257 53.050 0.274 0.000 0.931 248 N CB 2.275 40.924 38.487 0.271 0.000 1.130 248 N HN 0.238 nan 8.380 nan 0.000 0.493 249 P HA -0.036 nan 4.420 nan 0.000 0.219 249 P C 0.678 178.024 177.300 0.077 0.000 1.146 249 P CA 1.143 64.305 63.100 0.102 0.000 0.808 249 P CB 0.359 32.131 31.700 0.120 0.000 0.779 250 R N -0.702 119.842 120.500 0.074 0.000 2.280 250 R HA -0.031 4.309 4.340 -0.000 0.000 0.207 250 R C 1.171 177.501 176.300 0.050 0.000 1.043 250 R CA 0.728 56.860 56.100 0.054 0.000 1.006 250 R CB -0.497 29.829 30.300 0.045 0.000 0.885 250 R HN 0.211 nan 8.270 nan 0.000 0.467 251 D N 0.282 120.719 120.400 0.061 0.000 2.277 251 D HA 0.044 4.684 4.640 -0.000 0.000 0.208 251 D C 0.404 176.728 176.300 0.041 0.000 0.962 251 D CA 0.995 55.027 54.000 0.054 0.000 0.865 251 D CB 0.341 41.182 40.800 0.068 0.000 0.939 251 D HN 0.120 nan 8.370 nan 0.000 0.510 252 L N -2.281 118.966 121.223 0.040 0.000 2.371 252 L HA 0.405 4.745 4.340 -0.000 0.000 0.262 252 L C 1.595 178.482 176.870 0.029 0.000 1.006 252 L CA -0.862 53.996 54.840 0.031 0.000 0.818 252 L CB 1.602 43.678 42.059 0.028 0.000 1.354 252 L HN -0.067 nan 8.230 nan 0.000 0.415 253 H N 1.143 120.227 119.070 0.023 0.000 2.462 253 H HA 0.015 4.571 4.556 -0.000 0.000 0.292 253 H C 1.093 176.433 175.328 0.020 0.000 1.049 253 H CA 1.274 57.334 56.048 0.020 0.000 1.334 253 H CB 0.010 29.781 29.762 0.016 0.000 1.404 253 H HN 0.538 nan 8.280 nan 0.000 0.544 254 K N 1.920 122.332 120.400 0.020 0.000 2.447 254 K HA 0.101 4.421 4.320 -0.000 0.000 0.281 254 K C -2.676 173.940 176.600 0.027 0.000 1.031 254 K CA -1.590 54.709 56.287 0.020 0.000 1.019 254 K CB 0.375 32.885 32.500 0.017 0.000 0.918 254 K HN 0.224 nan 8.250 nan 0.000 0.476 255 P HA -0.090 nan 4.420 nan 0.000 0.265 255 P C 0.526 177.856 177.300 0.050 0.000 1.193 255 P CA -0.134 62.986 63.100 0.033 0.000 0.765 255 P CB 0.443 32.156 31.700 0.021 0.000 0.823 256 I N 3.218 123.834 120.570 0.076 0.000 2.248 256 I HA -0.302 3.868 4.170 -0.000 0.000 0.248 256 I C 2.117 178.305 176.117 0.119 0.000 1.107 256 I CA 1.688 63.052 61.300 0.107 0.000 1.373 256 I CB -0.684 37.419 38.000 0.171 0.000 1.055 256 I HN 0.413 nan 8.210 nan 0.000 0.418 257 Q N 0.175 120.047 119.800 0.119 0.000 2.135 257 Q HA -0.256 4.084 4.340 -0.000 0.000 0.204 257 Q C 1.817 177.849 176.000 0.055 0.000 0.981 257 Q CA 2.046 57.911 55.803 0.104 0.000 0.856 257 Q CB -0.918 27.855 28.738 0.058 0.000 0.902 257 Q HN 0.637 nan 8.270 nan 0.000 0.425 258 E N 0.708 120.929 120.200 0.036 0.000 2.152 258 E HA -0.061 4.289 4.350 -0.000 0.000 0.192 258 E C 2.261 178.872 176.600 0.017 0.000 0.983 258 E CA 0.989 57.400 56.400 0.018 0.000 0.818 258 E CB 0.095 29.803 29.700 0.012 0.000 0.758 258 E HN 0.147 nan 8.360 nan 0.000 0.467 259 V N 1.483 121.412 119.914 0.025 0.000 2.343 259 V HA -0.257 3.863 4.120 -0.000 0.000 0.247 259 V C 2.200 178.299 176.094 0.008 0.000 1.051 259 V CA 1.521 63.830 62.300 0.015 0.000 1.036 259 V CB -0.337 31.497 31.823 0.019 0.000 0.654 259 V HN 0.249 nan 8.190 nan 0.000 0.451 260 I N -0.576 120.005 120.570 0.019 0.000 2.252 260 I HA -0.217 3.953 4.170 -0.000 0.000 0.245 260 I C 2.248 178.367 176.117 0.003 0.000 1.102 260 I CA 1.618 62.924 61.300 0.010 0.000 1.385 260 I CB -0.259 37.764 38.000 0.038 0.000 1.064 260 I HN 0.212 nan 8.210 nan 0.000 0.414 261 I N 0.594 121.168 120.570 0.006 0.000 2.208 261 I HA -0.300 3.870 4.170 -0.000 0.000 0.245 261 I C 2.434 178.543 176.117 -0.013 0.000 1.097 261 I CA 1.603 62.896 61.300 -0.011 0.000 1.363 261 I CB -0.344 37.647 38.000 -0.015 0.000 1.051 261 I HN 0.238 nan 8.210 nan 0.000 0.413 262 E N 0.289 120.485 120.200 -0.007 0.000 2.072 262 E HA -0.243 4.107 4.350 -0.000 0.000 0.191 262 E C 2.125 178.720 176.600 -0.008 0.000 0.985 262 E CA 1.045 57.440 56.400 -0.008 0.000 0.801 262 E CB -0.137 29.560 29.700 -0.004 0.000 0.750 262 E HN 0.274 nan 8.360 nan 0.000 0.452 263 L N 0.867 122.085 121.223 -0.009 0.000 2.083 263 L HA -0.126 4.214 4.340 -0.000 0.000 0.209 263 L C 2.328 179.192 176.870 -0.010 0.000 1.083 263 L CA 2.043 56.876 54.840 -0.012 0.000 0.752 263 L CB -0.389 41.658 42.059 -0.020 0.000 0.899 263 L HN 0.187 nan 8.230 nan 0.000 0.433 264 T N -4.940 109.608 114.554 -0.010 0.000 3.086 264 T HA 0.118 4.468 4.350 -0.000 0.000 0.250 264 T C 0.705 175.400 174.700 -0.008 0.000 1.074 264 T CA -0.168 61.929 62.100 -0.006 0.000 0.988 264 T CB -0.279 68.585 68.868 -0.007 0.000 0.988 264 T HN 0.288 nan 8.240 nan 0.000 0.530 265 K N 0.812 121.205 120.400 -0.012 0.000 3.244 265 K HA -0.131 4.189 4.320 -0.000 0.000 0.270 265 K C 0.869 177.451 176.600 -0.031 0.000 1.016 265 K CA 0.386 56.664 56.287 -0.015 0.000 0.754 265 K CB -1.800 30.697 32.500 -0.006 0.000 1.326 265 K HN 0.812 nan 8.250 nan 0.000 0.465 266 G N -1.494 107.279 108.800 -0.044 0.000 2.425 266 G HA2 0.242 4.202 3.960 -0.000 0.000 0.177 266 G HA3 0.242 4.202 3.960 -0.000 0.000 0.177 266 G C 0.394 175.233 174.900 -0.101 0.000 0.999 266 G CA -0.061 44.992 45.100 -0.077 0.000 0.723 266 G HN 1.324 nan 8.290 nan 0.000 0.491 267 G N -1.686 107.070 108.800 -0.073 0.000 2.497 267 G HA2 0.453 4.413 3.960 -0.000 0.000 0.686 267 G HA3 0.453 4.413 3.960 -0.000 0.000 0.686 267 G C 0.005 174.863 174.900 -0.069 0.000 1.288 267 G CA 0.139 45.197 45.100 -0.071 0.000 0.899 267 G HN 1.858 nan 8.290 nan 0.000 0.608 268 V N -1.538 118.351 119.914 -0.043 0.000 2.904 268 V HA 0.662 4.782 4.120 -0.000 0.000 0.305 268 V C 1.095 177.141 176.094 -0.078 0.000 1.067 268 V CA 0.563 62.852 62.300 -0.017 0.000 1.044 268 V CB 1.654 33.498 31.823 0.034 0.000 1.050 268 V HN 0.692 nan 8.190 nan 0.000 0.475 269 D N 0.972 121.338 120.400 -0.056 0.000 2.123 269 D HA 0.062 4.701 4.640 -0.000 0.000 0.200 269 D C 0.016 175.925 176.300 -0.651 0.000 0.976 269 D CA 1.936 55.774 54.000 -0.269 0.000 0.831 269 D CB -0.013 40.684 40.800 -0.171 0.000 0.974 269 D HN 0.583 nan 8.370 nan 0.000 0.469 270 F N -0.061 119.926 119.950 0.061 0.000 2.562 270 F HA 0.542 5.069 4.527 -0.000 0.000 0.319 270 F C -0.125 175.700 175.800 0.042 0.000 1.154 270 F CA -1.165 56.856 58.000 0.034 0.000 0.931 270 F CB 1.878 40.888 39.000 0.018 0.000 1.198 270 F HN -0.261 nan 8.300 nan 0.000 0.444 271 A N 3.810 126.743 122.820 0.188 0.000 2.324 271 A HA 0.938 5.258 4.320 -0.000 0.000 0.330 271 A C -1.416 176.277 177.584 0.181 0.000 1.165 271 A CA -0.604 51.561 52.037 0.214 0.000 0.813 271 A CB 0.962 20.096 19.000 0.223 0.000 1.197 271 A HN 0.675 nan 8.150 nan 0.000 0.484 272 L N 1.926 123.288 121.223 0.231 0.000 2.376 272 L HA 0.370 4.710 4.340 -0.000 0.000 0.275 272 L C -0.654 176.382 176.870 0.276 0.000 0.987 272 L CA -0.254 54.694 54.840 0.180 0.000 0.828 272 L CB 1.998 44.124 42.059 0.112 0.000 1.249 272 L HN 0.686 nan 8.230 nan 0.000 0.409 273 D N 1.880 122.422 120.400 0.237 0.000 2.441 273 D HA 0.202 4.842 4.640 -0.000 0.000 0.221 273 D C -0.044 176.368 176.300 0.187 0.000 1.156 273 D CA -0.182 53.957 54.000 0.231 0.000 0.896 273 D CB 0.793 41.721 40.800 0.212 0.000 1.028 273 D HN 0.558 nan 8.370 nan 0.000 0.509 274 C N 3.525 122.934 119.300 0.181 0.000 2.668 274 C HA 0.628 5.088 4.460 -0.000 0.000 0.301 274 C C 1.501 176.549 174.990 0.098 0.000 1.351 274 C CA 0.056 59.151 59.018 0.127 0.000 1.757 274 C CB -1.270 26.538 27.740 0.113 0.000 2.179 274 C HN 0.701 nan 8.230 nan 0.000 0.586 275 A N 0.497 123.370 122.820 0.090 0.000 2.042 275 A HA 0.728 5.048 4.320 -0.000 0.000 0.204 275 A C 1.010 178.579 177.584 -0.024 0.000 1.712 275 A CA 0.894 52.949 52.037 0.030 0.000 0.890 275 A CB -0.532 18.510 19.000 0.069 0.000 1.176 275 A HN 1.295 nan 8.150 nan 0.000 0.573 276 G N -2.366 106.427 108.800 -0.011 0.000 2.674 276 G HA2 0.576 4.536 3.960 -0.000 0.000 0.686 276 G HA3 0.576 4.536 3.960 -0.000 0.000 0.686 276 G C 0.487 175.349 174.900 -0.062 0.000 1.195 276 G CA 0.023 45.098 45.100 -0.042 0.000 0.776 276 G HN 2.561 nan 8.290 nan 0.000 0.654 277 G N -0.660 108.087 108.800 -0.088 0.000 2.479 277 G HA2 0.366 4.326 3.960 -0.000 0.000 0.686 277 G HA3 0.366 4.326 3.960 -0.000 0.000 0.686 277 G C 0.988 175.812 174.900 -0.126 0.000 1.295 277 G CA 0.486 45.534 45.100 -0.086 0.000 0.922 277 G HN 1.907 nan 8.290 nan 0.000 0.582 278 S N -0.466 115.169 115.700 -0.107 0.000 2.368 278 S HA -0.067 4.403 4.470 -0.000 0.000 0.225 278 S C 1.949 176.479 174.600 -0.116 0.000 1.030 278 S CA 2.058 60.186 58.200 -0.121 0.000 0.999 278 S CB -0.199 62.948 63.200 -0.088 0.000 0.844 278 S HN 0.599 nan 8.310 nan 0.000 0.459 279 E N 0.390 120.537 120.200 -0.088 0.000 2.047 279 E HA -0.120 4.230 4.350 -0.000 0.000 0.191 279 E C 2.471 179.001 176.600 -0.117 0.000 0.987 279 E CA 1.606 57.959 56.400 -0.079 0.000 0.799 279 E CB -0.196 29.480 29.700 -0.040 0.000 0.752 279 E HN 0.707 nan 8.360 nan 0.000 0.449 280 T N -0.686 113.794 114.554 -0.123 0.000 2.821 280 T HA -0.116 4.234 4.350 -0.000 0.000 0.267 280 T C 1.990 176.524 174.700 -0.277 0.000 1.046 280 T CA 0.885 62.862 62.100 -0.206 0.000 1.139 280 T CB -0.200 68.611 68.868 -0.095 0.000 0.871 280 T HN 0.023 nan 8.240 nan 0.000 0.454 281 M N 0.985 120.468 119.600 -0.194 0.000 2.086 281 M HA -0.029 4.451 4.480 -0.000 0.000 0.261 281 M C 2.684 178.944 176.300 -0.067 0.000 1.067 281 M CA 1.806 57.017 55.300 -0.147 0.000 1.116 281 M CB -0.396 31.951 32.600 -0.422 0.000 1.348 281 M HN 0.227 nan 8.290 nan 0.000 0.407 282 K N 0.594 120.918 120.400 -0.127 0.000 2.026 282 K HA -0.152 4.168 4.320 -0.000 0.000 0.208 282 K C 1.968 178.486 176.600 -0.136 0.000 1.048 282 K CA 1.596 57.818 56.287 -0.108 0.000 0.929 282 K CB -0.106 32.328 32.500 -0.110 0.000 0.713 282 K HN 0.288 nan 8.250 nan 0.000 0.439 283 A N 1.045 123.732 122.820 -0.221 0.000 1.898 283 A HA -0.075 4.245 4.320 -0.000 0.000 0.216 283 A C 2.317 179.668 177.584 -0.388 0.000 1.181 283 A CA 1.799 53.678 52.037 -0.263 0.000 0.620 283 A CB -0.719 18.110 19.000 -0.286 0.000 0.819 283 A HN 0.492 nan 8.150 nan 0.000 0.442 284 A N -0.417 122.014 122.820 -0.648 0.000 1.877 284 A HA -0.051 4.269 4.320 -0.000 0.000 0.216 284 A C 2.149 179.681 177.584 -0.087 0.000 1.186 284 A CA 1.813 53.600 52.037 -0.415 0.000 0.620 284 A CB -0.651 18.177 19.000 -0.286 0.000 0.822 284 A HN 0.694 nan 8.150 nan 0.000 0.443 285 L N 0.061 121.255 121.223 -0.049 0.000 2.027 285 L HA -0.131 4.209 4.340 -0.000 0.000 0.206 285 L C 1.590 178.434 176.870 -0.044 0.000 1.074 285 L CA 2.545 57.365 54.840 -0.033 0.000 0.745 285 L CB -0.773 41.296 42.059 0.016 0.000 0.898 285 L HN 0.322 nan 8.230 nan 0.000 0.433 286 D N -0.790 119.581 120.400 -0.047 0.000 2.178 286 D HA -0.185 4.455 4.640 -0.000 0.000 0.201 286 D C 2.328 178.617 176.300 -0.019 0.000 0.980 286 D CA 1.583 55.559 54.000 -0.039 0.000 0.842 286 D CB -0.476 40.301 40.800 -0.039 0.000 0.948 286 D HN 0.672 nan 8.370 nan 0.000 0.472 287 C N 0.588 119.899 119.300 0.020 0.000 2.522 287 C HA 0.136 4.596 4.460 -0.000 0.000 0.271 287 C C 1.329 176.325 174.990 0.010 0.000 1.425 287 C CA -0.050 59.002 59.018 0.057 0.000 1.751 287 C CB -1.742 26.111 27.740 0.189 0.000 1.775 287 C HN 0.218 nan 8.230 nan 0.000 0.557 288 T N -0.468 114.069 114.554 -0.029 0.000 2.913 288 T HA 0.328 4.678 4.350 -0.000 0.000 0.297 288 T C 0.114 174.719 174.700 -0.158 0.000 1.029 288 T CA 0.240 62.286 62.100 -0.090 0.000 1.104 288 T CB 0.830 69.634 68.868 -0.106 0.000 0.964 288 T HN 0.460 nan 8.240 nan 0.000 0.532 289 T N 1.781 116.187 114.554 -0.246 0.000 2.937 289 T HA 0.414 4.764 4.350 -0.000 0.000 0.316 289 T C 0.788 175.248 174.700 -0.400 0.000 1.079 289 T CA -0.053 61.826 62.100 -0.367 0.000 1.131 289 T CB -0.429 68.091 68.868 -0.579 0.000 1.000 289 T HN 1.055 nan 8.240 nan 0.000 0.549 290 A N 2.978 125.584 122.820 -0.357 0.000 2.409 290 A HA 0.569 4.889 4.320 -0.000 0.000 0.246 290 A C 1.695 178.981 177.584 -0.496 0.000 1.099 290 A CA 0.375 52.222 52.037 -0.316 0.000 0.789 290 A CB -0.913 17.958 19.000 -0.216 0.000 1.053 290 A HN 1.968 nan 8.150 nan 0.000 0.503 291 G N -0.814 107.809 108.800 -0.295 0.000 4.526 291 G HA2 -0.337 3.622 3.960 -0.000 0.000 0.217 291 G HA3 -0.337 3.622 3.960 -0.000 0.000 0.217 291 G C 0.466 175.369 174.900 0.004 0.000 1.428 291 G CA 1.367 46.358 45.100 -0.183 0.000 0.928 291 G HN 2.221 nan 8.290 nan 0.000 0.639 292 W N 1.016 122.263 121.300 -0.088 0.000 1.737 292 W HA 0.670 5.330 4.660 0.000 0.000 0.262 292 W C 0.747 177.154 176.519 -0.186 0.000 0.852 292 W CA -0.468 56.806 57.345 -0.117 0.000 1.462 292 W CB -0.296 29.095 29.460 -0.115 0.000 1.005 292 W HN 0.858 nan 8.180 nan 0.000 0.472 293 G N 1.874 110.486 108.800 -0.313 0.000 2.353 293 G HA2 0.299 4.259 3.960 -0.000 0.000 0.239 293 G HA3 0.299 4.259 3.960 -0.000 0.000 0.239 293 G C -0.305 174.493 174.900 -0.169 0.000 1.295 293 G CA 0.516 45.453 45.100 -0.272 0.000 0.884 293 G HN 0.256 nan 8.290 nan 0.000 0.537 294 S N 0.394 115.978 115.700 -0.195 0.000 2.502 294 S HA 0.458 4.928 4.470 -0.000 0.000 0.304 294 S C -0.591 173.976 174.600 -0.056 0.000 1.097 294 S CA -0.821 57.326 58.200 -0.089 0.000 1.045 294 S CB 1.134 64.346 63.200 0.021 0.000 1.019 294 S HN 0.978 nan 8.310 nan 0.000 0.481 295 C N 4.885 124.114 119.300 -0.119 0.000 2.340 295 C HA 0.792 5.252 4.460 -0.000 0.000 0.323 295 C C -0.202 174.585 174.990 -0.339 0.000 1.260 295 C CA -0.110 58.787 59.018 -0.202 0.000 1.464 295 C CB -0.031 27.541 27.740 -0.281 0.000 2.156 295 C HN 0.910 nan 8.230 nan 0.000 0.476 296 T N 6.864 121.285 114.554 -0.220 0.000 2.772 296 T HA 0.492 4.842 4.350 -0.000 0.000 0.288 296 T C -0.696 173.938 174.700 -0.109 0.000 0.994 296 T CA -0.043 61.943 62.100 -0.189 0.000 0.951 296 T CB 0.282 69.122 68.868 -0.046 0.000 0.933 296 T HN 0.468 nan 8.240 nan 0.000 0.447 297 F N 3.011 122.977 119.950 0.026 0.000 2.420 297 F HA 0.479 5.006 4.527 0.000 0.000 0.352 297 F C 1.076 176.901 175.800 0.043 0.000 1.108 297 F CA -1.425 56.590 58.000 0.025 0.000 1.162 297 F CB 0.257 39.267 39.000 0.016 0.000 1.118 297 F HN 0.499 nan 8.300 nan 0.000 0.510 298 I N 0.794 121.513 120.570 0.249 0.000 3.739 298 I HA 0.235 4.405 4.170 -0.000 0.000 0.272 298 I C 1.429 177.635 176.117 0.148 0.000 1.167 298 I CA 0.018 61.421 61.300 0.171 0.000 1.386 298 I CB -0.417 37.659 38.000 0.127 0.000 1.490 298 I HN 0.596 nan 8.210 nan 0.000 0.452 299 G N 2.355 111.226 108.800 0.120 0.000 2.483 299 G HA2 0.445 4.405 3.960 -0.000 0.000 0.248 299 G HA3 0.445 4.405 3.960 -0.000 0.000 0.248 299 G C -0.472 174.454 174.900 0.044 0.000 1.248 299 G CA 0.038 45.181 45.100 0.071 0.000 0.838 299 G HN 0.135 nan 8.290 nan 0.000 0.566 300 V N -1.072 118.868 119.914 0.044 0.000 2.962 300 V HA 0.954 5.074 4.120 -0.000 0.000 0.313 300 V C -0.153 175.962 176.094 0.035 0.000 1.099 300 V CA -0.838 61.488 62.300 0.043 0.000 0.971 300 V CB 1.632 33.516 31.823 0.101 0.000 1.028 300 V HN 1.541 nan 8.190 nan 0.000 0.430 301 A N 2.447 125.289 122.820 0.037 0.000 2.393 301 A HA 0.960 5.280 4.320 -0.000 0.000 0.306 301 A C 0.168 177.810 177.584 0.098 0.000 1.050 301 A CA -0.368 51.700 52.037 0.050 0.000 0.724 301 A CB 1.403 20.408 19.000 0.009 0.000 1.248 301 A HN 2.438 nan 8.150 nan 0.000 0.424 302 A N 1.046 123.953 122.820 0.145 0.000 2.548 302 A HA 0.470 4.790 4.320 -0.000 0.000 0.247 302 A C 1.571 179.219 177.584 0.107 0.000 1.067 302 A CA 0.978 53.129 52.037 0.189 0.000 0.757 302 A CB -0.730 18.395 19.000 0.210 0.000 0.996 302 A HN 2.790 nan 8.150 nan 0.000 0.504 303 G N 1.657 110.503 108.800 0.078 0.000 2.155 303 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.257 303 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.257 303 G C 0.617 175.522 174.900 0.008 0.000 0.983 303 G CA 0.778 45.895 45.100 0.029 0.000 0.676 303 G HN 1.753 nan 8.290 nan 0.000 0.528 304 S N -0.253 115.451 115.700 0.006 0.000 2.562 304 S HA 0.420 4.890 4.470 -0.000 0.000 0.281 304 S C 1.465 176.044 174.600 -0.036 0.000 1.333 304 S CA 0.218 58.406 58.200 -0.020 0.000 1.052 304 S CB 0.507 63.687 63.200 -0.034 0.000 0.884 304 S HN 0.287 nan 8.310 nan 0.000 0.506 305 K N 3.282 123.656 120.400 -0.043 0.000 2.437 305 K HA 0.181 4.500 4.320 -0.000 0.000 0.198 305 K C 1.380 177.940 176.600 -0.065 0.000 1.024 305 K CA 0.519 56.778 56.287 -0.046 0.000 1.148 305 K CB -0.634 31.844 32.500 -0.038 0.000 0.860 305 K HN 0.923 nan 8.250 nan 0.000 0.515 306 G N 1.992 110.738 108.800 -0.090 0.000 2.575 306 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.267 306 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.267 306 G C -0.867 173.947 174.900 -0.143 0.000 1.264 306 G CA -0.181 44.838 45.100 -0.135 0.000 0.935 306 G HN 0.279 nan 8.290 nan 0.000 0.568 307 L N -0.043 121.091 121.223 -0.149 0.000 2.381 307 L HA 0.710 5.050 4.340 -0.000 0.000 0.274 307 L C 0.501 177.324 176.870 -0.078 0.000 0.988 307 L CA -0.159 54.605 54.840 -0.127 0.000 0.824 307 L CB 2.049 44.018 42.059 -0.151 0.000 1.263 307 L HN 0.774 nan 8.230 nan 0.000 0.410 308 T N 4.365 118.866 114.554 -0.087 0.000 2.761 308 T HA 0.516 4.866 4.350 -0.000 0.000 0.296 308 T C -0.347 174.276 174.700 -0.129 0.000 0.934 308 T CA -0.157 61.900 62.100 -0.073 0.000 1.091 308 T CB 0.594 69.420 68.868 -0.069 0.000 0.896 308 T HN 0.363 nan 8.240 nan 0.000 0.515 309 V N 5.076 124.972 119.914 -0.030 0.000 2.495 309 V HA 0.497 4.617 4.120 -0.000 0.000 0.298 309 V C -0.586 175.612 176.094 0.173 0.000 1.031 309 V CA -1.016 61.278 62.300 -0.011 0.000 0.871 309 V CB 1.312 33.163 31.823 0.047 0.000 0.988 309 V HN 0.661 nan 8.190 nan 0.000 0.432 310 F N 5.839 125.791 119.950 0.004 0.000 2.379 310 F HA 0.470 4.997 4.527 -0.000 0.000 0.332 310 F C -1.000 174.799 175.800 -0.001 0.000 1.096 310 F CA -2.767 55.233 58.000 -0.000 0.000 1.105 310 F CB 1.124 40.121 39.000 -0.004 0.000 1.189 310 F HN 0.329 nan 8.300 nan 0.000 0.515 311 P HA -0.165 nan 4.420 nan 0.000 0.218 311 P C 0.859 178.205 177.300 0.076 0.000 1.148 311 P CA 1.439 64.592 63.100 0.089 0.000 0.822 311 P CB 0.321 32.047 31.700 0.042 0.000 0.784 312 E N 0.570 120.826 120.200 0.094 0.000 2.160 312 E HA -0.190 4.160 4.350 -0.000 0.000 0.195 312 E C 1.954 178.589 176.600 0.059 0.000 0.991 312 E CA 1.176 57.617 56.400 0.069 0.000 0.810 312 E CB -0.693 29.055 29.700 0.080 0.000 0.742 312 E HN 0.488 nan 8.360 nan 0.000 0.466 313 E N -0.262 119.986 120.200 0.080 0.000 2.204 313 E HA -0.141 4.209 4.350 -0.000 0.000 0.195 313 E C 1.379 177.984 176.600 0.008 0.000 0.990 313 E CA 0.550 56.970 56.400 0.032 0.000 0.821 313 E CB 0.105 29.819 29.700 0.022 0.000 0.750 313 E HN 0.186 nan 8.360 nan 0.000 0.477 314 L N -0.033 121.202 121.223 0.020 0.000 2.316 314 L HA 0.074 4.414 4.340 -0.000 0.000 0.207 314 L C 2.235 179.106 176.870 0.002 0.000 1.070 314 L CA 0.746 55.590 54.840 0.005 0.000 0.820 314 L CB -0.709 41.359 42.059 0.016 0.000 0.992 314 L HN 0.154 nan 8.230 nan 0.000 0.466 315 I N 1.195 121.772 120.570 0.011 0.000 2.248 315 I HA -0.314 3.856 4.170 -0.000 0.000 0.248 315 I C 2.320 178.435 176.117 -0.004 0.000 1.107 315 I CA 1.553 62.857 61.300 0.006 0.000 1.373 315 I CB -0.110 37.896 38.000 0.010 0.000 1.055 315 I HN 0.251 nan 8.210 nan 0.000 0.418 316 I N -1.392 119.170 120.570 -0.013 0.000 3.444 316 I HA 0.211 4.381 4.170 -0.000 0.000 0.287 316 I C 1.100 177.187 176.117 -0.051 0.000 1.302 316 I CA 0.771 62.052 61.300 -0.032 0.000 1.368 316 I CB -0.419 37.556 38.000 -0.041 0.000 1.048 316 I HN 0.251 nan 8.210 nan 0.000 0.487 317 G N 1.464 110.241 108.800 -0.039 0.000 2.337 317 G HA2 -0.134 3.826 3.960 -0.000 0.000 0.134 317 G HA3 -0.134 3.826 3.960 -0.000 0.000 0.134 317 G C -0.357 174.511 174.900 -0.054 0.000 1.052 317 G CA -0.757 44.324 45.100 -0.032 0.000 0.737 317 G HN 0.337 nan 8.290 nan 0.000 0.485 318 R N 0.096 120.565 120.500 -0.051 0.000 2.598 318 R HA 0.815 5.155 4.340 -0.000 0.000 0.279 318 R C 0.150 176.426 176.300 -0.040 0.000 0.984 318 R CA -0.064 55.998 56.100 -0.064 0.000 0.999 318 R CB 1.256 31.514 30.300 -0.070 0.000 1.114 318 R HN 0.146 nan 8.270 nan 0.000 0.493 319 T N 2.785 117.309 114.554 -0.049 0.000 2.829 319 T HA 0.581 4.931 4.350 -0.000 0.000 0.280 319 T C -0.233 174.414 174.700 -0.088 0.000 0.999 319 T CA -0.518 61.556 62.100 -0.042 0.000 0.983 319 T CB 0.842 69.701 68.868 -0.015 0.000 0.968 319 T HN 0.290 nan 8.240 nan 0.000 0.446 320 I N 4.148 124.658 120.570 -0.100 0.000 2.433 320 I HA 0.502 4.672 4.170 -0.000 0.000 0.292 320 I C -0.258 175.769 176.117 -0.150 0.000 1.001 320 I CA -0.829 60.352 61.300 -0.198 0.000 1.119 320 I CB 1.682 39.568 38.000 -0.189 0.000 1.289 320 I HN 0.715 nan 8.210 nan 0.000 0.438 321 N N 3.935 122.514 118.700 -0.201 0.000 3.316 321 N HA 0.855 5.595 4.740 -0.000 0.000 0.300 321 N C -0.750 174.706 175.510 -0.090 0.000 1.567 321 N CA -0.742 52.249 53.050 -0.098 0.000 0.821 321 N CB 1.384 39.837 38.487 -0.056 0.000 1.748 321 N HN 0.617 nan 8.380 nan 0.000 0.603 322 G N -2.091 106.708 108.800 -0.002 0.000 2.727 322 G HA2 0.588 4.548 3.960 -0.000 0.000 0.289 322 G HA3 0.588 4.548 3.960 -0.000 0.000 0.289 322 G C -1.713 173.222 174.900 0.058 0.000 1.418 322 G CA -0.533 44.607 45.100 0.067 0.000 0.818 322 G HN 0.617 nan 8.290 nan 0.000 0.486 323 T N -0.717 113.898 114.554 0.102 0.000 2.893 323 T HA 0.624 4.974 4.350 -0.000 0.000 0.291 323 T C -2.013 172.827 174.700 0.233 0.000 1.028 323 T CA -0.449 61.709 62.100 0.096 0.000 0.995 323 T CB 1.201 70.081 68.868 0.020 0.000 1.051 323 T HN 0.565 nan 8.240 nan 0.000 0.470 324 F N 6.030 126.023 119.950 0.070 0.000 2.496 324 F HA 0.550 5.077 4.527 -0.000 0.000 0.341 324 F C -0.195 175.752 175.800 0.246 0.000 1.134 324 F CA -1.531 56.570 58.000 0.169 0.000 0.968 324 F CB 0.533 39.615 39.000 0.137 0.000 1.205 324 F HN 0.761 nan 8.300 nan 0.000 0.436 325 F N 5.405 125.180 119.950 -0.291 0.000 3.067 325 F HA -0.179 4.348 4.527 -0.000 0.000 0.279 325 F C 1.168 176.925 175.800 -0.073 0.000 0.945 325 F CA 1.073 58.928 58.000 -0.242 0.000 0.948 325 F CB -0.860 37.763 39.000 -0.628 0.000 0.898 325 F HN 1.141 nan 8.300 nan 0.000 0.746 326 G N 0.107 108.781 108.800 -0.209 0.000 2.180 326 G HA2 0.062 4.022 3.960 -0.000 0.000 0.263 326 G HA3 0.062 4.022 3.960 -0.000 0.000 0.263 326 G C 2.182 176.643 174.900 -0.731 0.000 0.989 326 G CA 1.166 46.009 45.100 -0.429 0.000 0.692 326 G HN 2.401 nan 8.290 nan 0.000 0.526 327 G N -2.330 106.231 108.800 -0.398 0.000 2.148 327 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.254 327 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.254 327 G C 0.375 175.070 174.900 -0.341 0.000 0.981 327 G CA 0.557 45.449 45.100 -0.348 0.000 0.670 327 G HN 1.189 nan 8.290 nan 0.000 0.528 328 W N 1.358 122.605 121.300 -0.088 0.000 2.311 328 W HA 0.572 5.232 4.660 -0.000 0.000 0.310 328 W C 0.763 177.324 176.519 0.070 0.000 1.274 328 W CA -1.123 56.191 57.345 -0.052 0.000 1.215 328 W CB 0.741 30.093 29.460 -0.180 0.000 1.227 328 W HN -0.189 nan 8.180 nan 0.000 0.523 329 K N 2.942 123.526 120.400 0.307 0.000 2.315 329 K HA -0.040 4.280 4.320 -0.000 0.000 0.281 329 K C 1.233 177.977 176.600 0.239 0.000 1.086 329 K CA 0.322 56.746 56.287 0.229 0.000 1.042 329 K CB 0.498 33.100 32.500 0.170 0.000 0.949 329 K HN 0.688 nan 8.250 nan 0.000 0.450 330 S N 1.901 117.739 115.700 0.230 0.000 2.351 330 S HA -0.165 4.305 4.470 -0.000 0.000 0.220 330 S C 1.917 176.593 174.600 0.126 0.000 1.035 330 S CA 1.311 59.651 58.200 0.233 0.000 1.031 330 S CB -0.435 62.786 63.200 0.034 0.000 0.928 330 S HN 0.315 nan 8.310 nan 0.000 0.433 331 V N 2.987 122.944 119.914 0.071 0.000 2.407 331 V HA -0.141 3.979 4.120 -0.000 0.000 0.248 331 V C 2.322 178.445 176.094 0.049 0.000 1.055 331 V CA 2.101 64.426 62.300 0.043 0.000 1.049 331 V CB -0.845 30.997 31.823 0.033 0.000 0.662 331 V HN 0.464 nan 8.190 nan 0.000 0.455 332 D N -0.433 120.008 120.400 0.068 0.000 2.183 332 D HA -0.046 4.594 4.640 -0.000 0.000 0.205 332 D C 2.399 178.730 176.300 0.051 0.000 0.962 332 D CA 1.325 55.362 54.000 0.062 0.000 0.849 332 D CB 0.035 40.882 40.800 0.078 0.000 0.978 332 D HN 0.359 nan 8.370 nan 0.000 0.488 333 S N 0.316 116.055 115.700 0.065 0.000 2.425 333 S HA 0.008 4.478 4.470 -0.000 0.000 0.225 333 S C 1.942 176.465 174.600 -0.129 0.000 1.024 333 S CA -0.054 58.139 58.200 -0.012 0.000 0.951 333 S CB 0.341 63.581 63.200 0.066 0.000 0.796 333 S HN 0.127 nan 8.310 nan 0.000 0.498 334 I N 2.305 122.839 120.570 -0.060 0.000 2.179 334 I HA -0.044 4.126 4.170 -0.000 0.000 0.242 334 I C -0.937 175.152 176.117 -0.046 0.000 1.088 334 I CA 0.921 62.182 61.300 -0.066 0.000 1.357 334 I CB -2.524 35.494 38.000 0.029 0.000 1.051 334 I HN 0.138 nan 8.210 nan 0.000 0.409 335 P HA -0.177 nan 4.420 nan 0.000 0.216 335 P C 1.632 178.923 177.300 -0.015 0.000 1.150 335 P CA 1.683 64.778 63.100 -0.009 0.000 0.843 335 P CB -0.066 31.635 31.700 0.001 0.000 0.787 336 K N -0.769 119.614 120.400 -0.028 0.000 2.097 336 K HA -0.045 4.275 4.320 -0.000 0.000 0.205 336 K C 2.064 178.650 176.600 -0.023 0.000 1.050 336 K CA 1.012 57.285 56.287 -0.023 0.000 0.938 336 K CB -0.610 31.877 32.500 -0.022 0.000 0.718 336 K HN 0.176 nan 8.250 nan 0.000 0.442 337 L N 0.581 121.764 121.223 -0.066 0.000 2.093 337 L HA -0.153 4.187 4.340 -0.000 0.000 0.208 337 L C 2.286 179.219 176.870 0.105 0.000 1.085 337 L CA 0.664 55.513 54.840 0.016 0.000 0.755 337 L CB -0.342 41.636 42.059 -0.136 0.000 0.904 337 L HN -0.014 nan 8.230 nan 0.000 0.435 338 V N -0.422 119.516 119.914 0.039 0.000 2.343 338 V HA -0.297 3.823 4.120 -0.000 0.000 0.247 338 V C 2.548 178.666 176.094 0.039 0.000 1.051 338 V CA 2.373 64.708 62.300 0.058 0.000 1.036 338 V CB -0.639 31.203 31.823 0.031 0.000 0.654 338 V HN 0.479 nan 8.190 nan 0.000 0.451 339 T N -0.507 114.048 114.554 0.001 0.000 2.746 339 T HA -0.183 4.167 4.350 -0.000 0.000 0.267 339 T C 1.651 176.304 174.700 -0.078 0.000 1.039 339 T CA 1.608 63.687 62.100 -0.034 0.000 1.142 339 T CB -0.396 68.457 68.868 -0.024 0.000 0.866 339 T HN 0.485 nan 8.240 nan 0.000 0.444 340 D N 0.250 120.612 120.400 -0.063 0.000 2.133 340 D HA -0.114 4.526 4.640 -0.000 0.000 0.195 340 D C 1.722 177.768 176.300 -0.423 0.000 0.997 340 D CA 1.089 54.995 54.000 -0.157 0.000 0.840 340 D CB -0.451 40.347 40.800 -0.003 0.000 0.947 340 D HN 0.429 nan 8.370 nan 0.000 0.452 341 Y N 1.720 121.671 120.300 -0.582 0.000 2.181 341 Y HA -0.235 4.315 4.550 -0.000 0.000 0.288 341 Y C 2.531 178.195 175.900 -0.393 0.000 1.146 341 Y CA 2.667 60.348 58.100 -0.697 0.000 1.164 341 Y CB -0.573 37.645 38.460 -0.404 0.000 0.982 341 Y HN -0.032 nan 8.280 nan 0.000 0.515 342 K N 0.521 120.686 120.400 -0.392 0.000 2.103 342 K HA -0.158 4.162 4.320 -0.000 0.000 0.207 342 K C 1.474 177.874 176.600 -0.332 0.000 1.048 342 K CA 1.931 57.994 56.287 -0.374 0.000 0.930 342 K CB -1.092 31.296 32.500 -0.187 0.000 0.716 342 K HN 0.581 nan 8.250 nan 0.000 0.444 343 N N 0.071 118.603 118.700 -0.280 0.000 2.370 343 N HA 0.046 4.786 4.740 -0.000 0.000 0.198 343 N C -0.449 174.911 175.510 -0.250 0.000 1.156 343 N CA 0.392 53.310 53.050 -0.220 0.000 0.839 343 N CB 0.721 39.118 38.487 -0.150 0.000 0.989 343 N HN 0.414 nan 8.380 nan 0.000 0.468 344 K N -0.310 119.872 120.400 -0.363 0.000 3.129 344 K HA -0.199 4.121 4.320 -0.000 0.000 0.273 344 K C 1.001 177.439 176.600 -0.270 0.000 1.123 344 K CA 0.406 56.499 56.287 -0.323 0.000 0.800 344 K CB -1.161 31.213 32.500 -0.211 0.000 1.238 344 K HN 0.164 nan 8.250 nan 0.000 0.492 345 K N -0.117 120.047 120.400 -0.393 0.000 2.217 345 K HA -0.036 4.284 4.320 -0.000 0.000 0.202 345 K C 0.287 176.848 176.600 -0.065 0.000 1.051 345 K CA 1.430 57.587 56.287 -0.216 0.000 0.952 345 K CB 0.163 32.564 32.500 -0.165 0.000 0.736 345 K HN 0.307 nan 8.250 nan 0.000 0.453 346 F N -2.420 117.528 119.950 -0.003 0.000 2.686 346 F HA 0.373 4.900 4.527 -0.000 0.000 0.311 346 F C -0.915 174.866 175.800 -0.032 0.000 1.128 346 F CA -1.820 56.172 58.000 -0.014 0.000 0.946 346 F CB 0.285 39.224 39.000 -0.102 0.000 1.336 346 F HN -0.361 nan 8.300 nan 0.000 0.457 347 N N 2.015 120.871 118.700 0.261 0.000 2.767 347 N HA 0.317 5.057 4.740 -0.000 0.000 0.238 347 N C 0.333 175.909 175.510 0.109 0.000 1.083 347 N CA -0.212 52.933 53.050 0.159 0.000 0.964 347 N CB 0.533 39.091 38.487 0.118 0.000 1.252 347 N HN 0.849 nan 8.380 nan 0.000 0.512 348 L N 1.294 122.551 121.223 0.057 0.000 2.156 348 L HA -0.074 4.266 4.340 -0.000 0.000 0.208 348 L C 1.021 177.855 176.870 -0.058 0.000 1.095 348 L CA 0.875 55.618 54.840 -0.162 0.000 0.770 348 L CB 0.013 41.740 42.059 -0.553 0.000 0.914 348 L HN 0.351 nan 8.230 nan 0.000 0.439 349 D N 0.386 120.806 120.400 0.033 0.000 2.182 349 D HA -0.171 4.469 4.640 -0.000 0.000 0.201 349 D C 2.204 178.519 176.300 0.025 0.000 0.986 349 D CA 1.253 55.273 54.000 0.034 0.000 0.847 349 D CB 0.010 40.846 40.800 0.060 0.000 0.942 349 D HN 0.287 nan 8.370 nan 0.000 0.467 350 A N 0.141 122.985 122.820 0.039 0.000 2.024 350 A HA -0.126 4.194 4.320 -0.000 0.000 0.220 350 A C 2.068 179.677 177.584 0.042 0.000 1.164 350 A CA 0.853 52.915 52.037 0.043 0.000 0.643 350 A CB -0.617 18.421 19.000 0.062 0.000 0.806 350 A HN 0.258 nan 8.150 nan 0.000 0.451 351 L N -0.419 120.827 121.223 0.038 0.000 2.291 351 L HA -0.013 4.327 4.340 -0.000 0.000 0.214 351 L C 0.151 177.041 176.870 0.033 0.000 1.120 351 L CA 0.079 54.945 54.840 0.044 0.000 0.799 351 L CB -0.275 41.812 42.059 0.046 0.000 0.925 351 L HN 0.098 nan 8.230 nan 0.000 0.446 352 V N 0.567 120.491 119.914 0.016 0.000 2.408 352 V HA 0.048 4.168 4.120 -0.000 0.000 0.267 352 V C 1.257 177.351 176.094 0.000 0.000 1.047 352 V CA 0.421 62.729 62.300 0.013 0.000 0.937 352 V CB 0.975 32.798 31.823 0.000 0.000 0.999 352 V HN 0.365 nan 8.190 nan 0.000 0.472 353 T N 0.657 115.222 114.554 0.017 0.000 2.990 353 T HA 0.237 4.587 4.350 -0.000 0.000 0.249 353 T C 0.406 174.922 174.700 -0.307 0.000 1.039 353 T CA 0.266 62.318 62.100 -0.080 0.000 1.036 353 T CB 0.108 69.000 68.868 0.039 0.000 0.994 353 T HN 0.640 nan 8.240 nan 0.000 0.489 354 H N 0.021 119.079 119.070 -0.019 0.000 2.930 354 H HA 0.663 5.219 4.556 -0.000 0.000 0.371 354 H C -1.191 174.118 175.328 -0.031 0.000 1.169 354 H CA -0.555 55.477 56.048 -0.026 0.000 1.157 354 H CB 2.243 31.983 29.762 -0.036 0.000 1.789 354 H HN 0.014 nan 8.280 nan 0.000 0.547 355 T N 3.307 117.911 114.554 0.083 0.000 2.879 355 T HA 0.592 4.942 4.350 -0.000 0.000 0.290 355 T C -0.815 173.898 174.700 0.022 0.000 0.993 355 T CA -0.686 61.435 62.100 0.034 0.000 0.975 355 T CB 0.665 69.540 68.868 0.013 0.000 0.981 355 T HN 0.248 nan 8.240 nan 0.000 0.439 356 L N 4.093 125.311 121.223 -0.009 0.000 2.376 356 L HA 0.611 4.951 4.340 -0.000 0.000 0.258 356 L C -2.354 174.487 176.870 -0.049 0.000 1.013 356 L CA -2.765 52.055 54.840 -0.033 0.000 0.822 356 L CB 2.815 44.835 42.059 -0.064 0.000 1.388 356 L HN 0.357 nan 8.230 nan 0.000 0.413 357 P HA 0.009 nan 4.420 nan 0.000 0.271 357 P C 0.483 177.731 177.300 -0.086 0.000 1.218 357 P CA -0.188 62.889 63.100 -0.037 0.000 0.780 357 P CB 0.704 32.396 31.700 -0.014 0.000 0.901 358 F N 2.397 122.180 119.950 -0.278 0.000 2.250 358 F HA -0.221 4.306 4.527 -0.000 0.000 0.301 358 F C 1.575 177.220 175.800 -0.259 0.000 1.077 358 F CA 1.769 59.513 58.000 -0.426 0.000 1.348 358 F CB -0.500 37.988 39.000 -0.853 0.000 1.040 358 F HN 0.199 nan 8.300 nan 0.000 0.509 359 D N 0.493 120.810 120.400 -0.139 0.000 2.190 359 D HA -0.188 4.452 4.640 -0.000 0.000 0.200 359 D C 1.455 177.617 176.300 -0.229 0.000 0.992 359 D CA 1.360 55.271 54.000 -0.149 0.000 0.854 359 D CB -0.267 40.513 40.800 -0.033 0.000 0.936 359 D HN 0.366 nan 8.370 nan 0.000 0.462 360 K N 0.428 120.695 120.400 -0.221 0.000 2.596 360 K HA 0.165 4.485 4.320 -0.000 0.000 0.211 360 K C 1.557 178.007 176.600 -0.250 0.000 1.046 360 K CA -0.268 55.905 56.287 -0.191 0.000 1.202 360 K CB 0.348 32.775 32.500 -0.123 0.000 0.925 360 K HN 0.165 nan 8.250 nan 0.000 0.486 361 I N 0.399 120.723 120.570 -0.410 0.000 2.248 361 I HA -0.359 3.811 4.170 -0.000 0.000 0.248 361 I C 1.764 177.805 176.117 -0.126 0.000 1.107 361 I CA 1.446 62.490 61.300 -0.426 0.000 1.373 361 I CB 0.145 37.683 38.000 -0.769 0.000 1.055 361 I HN 0.155 nan 8.210 nan 0.000 0.418 362 S N 0.385 116.014 115.700 -0.119 0.000 2.382 362 S HA -0.216 4.254 4.470 -0.000 0.000 0.228 362 S C 1.713 176.316 174.600 0.004 0.000 1.027 362 S CA 1.503 59.682 58.200 -0.034 0.000 0.991 362 S CB -0.292 62.844 63.200 -0.106 0.000 0.823 362 S HN 0.555 nan 8.310 nan 0.000 0.469 363 E N 1.093 121.255 120.200 -0.063 0.000 2.110 363 E HA -0.125 4.225 4.350 -0.000 0.000 0.193 363 E C 2.319 178.857 176.600 -0.103 0.000 0.988 363 E CA 0.985 57.339 56.400 -0.078 0.000 0.804 363 E CB -0.228 29.415 29.700 -0.095 0.000 0.745 363 E HN 0.523 nan 8.360 nan 0.000 0.458 364 A N 0.711 123.456 122.820 -0.126 0.000 1.902 364 A HA -0.172 4.148 4.320 -0.000 0.000 0.217 364 A C 1.878 179.338 177.584 -0.208 0.000 1.181 364 A CA 1.131 53.047 52.037 -0.203 0.000 0.623 364 A CB -0.736 18.104 19.000 -0.268 0.000 0.818 364 A HN 0.174 nan 8.150 nan 0.000 0.443 365 F N 0.703 120.554 119.950 -0.165 0.000 2.134 365 F HA -0.178 4.349 4.527 -0.000 0.000 0.299 365 F C 2.155 177.881 175.800 -0.122 0.000 1.097 365 F CA 1.774 59.691 58.000 -0.138 0.000 1.264 365 F CB -0.284 38.639 39.000 -0.129 0.000 1.001 365 F HN 0.208 nan 8.300 nan 0.000 0.479 366 D N 0.296 120.738 120.400 0.071 0.000 2.097 366 D HA -0.161 4.479 4.640 -0.000 0.000 0.195 366 D C 2.450 178.722 176.300 -0.047 0.000 0.989 366 D CA 1.184 55.185 54.000 0.002 0.000 0.827 366 D CB -0.719 40.068 40.800 -0.022 0.000 0.966 366 D HN 0.216 nan 8.370 nan 0.000 0.456 367 L N 0.205 121.361 121.223 -0.110 0.000 2.042 367 L HA -0.177 4.163 4.340 -0.000 0.000 0.210 367 L C 2.579 179.385 176.870 -0.107 0.000 1.076 367 L CA 1.040 55.780 54.840 -0.166 0.000 0.749 367 L CB -0.334 41.517 42.059 -0.346 0.000 0.893 367 L HN 0.071 nan 8.230 nan 0.000 0.432 368 M N -0.288 119.248 119.600 -0.107 0.000 2.099 368 M HA -0.178 4.302 4.480 -0.000 0.000 0.262 368 M C 1.927 178.221 176.300 -0.010 0.000 1.067 368 M CA 1.731 56.989 55.300 -0.070 0.000 1.124 368 M CB -0.120 32.391 32.600 -0.149 0.000 1.353 368 M HN 0.223 nan 8.290 nan 0.000 0.410 369 N N 0.452 119.148 118.700 -0.008 0.000 2.309 369 N HA -0.140 4.599 4.740 -0.000 0.000 0.182 369 N C 1.294 176.822 175.510 0.030 0.000 1.018 369 N CA 1.212 54.281 53.050 0.031 0.000 0.876 369 N CB -0.287 38.223 38.487 0.038 0.000 0.972 369 N HN 0.605 nan 8.380 nan 0.000 0.434 370 Q N -0.539 119.265 119.800 0.007 0.000 2.403 370 Q HA 0.205 4.545 4.340 -0.000 0.000 0.203 370 Q C 0.570 176.573 176.000 0.005 0.000 0.932 370 Q CA 0.229 56.034 55.803 0.003 0.000 0.945 370 Q CB 0.410 29.141 28.738 -0.010 0.000 1.045 370 Q HN 0.362 nan 8.270 nan 0.000 0.511 371 G N 1.466 110.273 108.800 0.012 0.000 2.176 371 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.252 371 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.252 371 G C 0.593 175.499 174.900 0.011 0.000 1.024 371 G CA 0.565 45.675 45.100 0.017 0.000 0.755 371 G HN 0.308 nan 8.290 nan 0.000 0.507 372 K N -0.307 120.094 120.400 0.002 0.000 2.361 372 K HA 0.204 4.524 4.320 -0.000 0.000 0.194 372 K C 1.325 177.984 176.600 0.098 0.000 1.032 372 K CA 0.905 57.211 56.287 0.030 0.000 1.048 372 K CB 0.363 32.867 32.500 0.008 0.000 0.842 372 K HN 0.608 nan 8.250 nan 0.000 0.526 373 S N -0.828 114.900 115.700 0.046 0.000 2.677 373 S HA 0.472 4.942 4.470 -0.000 0.000 0.304 373 S C 0.771 175.422 174.600 0.084 0.000 1.108 373 S CA -0.919 57.350 58.200 0.114 0.000 0.944 373 S CB 1.418 64.611 63.200 -0.012 0.000 1.127 373 S HN -0.054 nan 8.310 nan 0.000 0.511 374 I N -0.171 120.459 120.570 0.100 0.000 3.649 374 I HA 0.326 4.496 4.170 -0.000 0.000 0.234 374 I C 0.554 176.706 176.117 0.059 0.000 1.053 374 I CA -0.139 61.205 61.300 0.074 0.000 1.538 374 I CB 0.087 38.130 38.000 0.072 0.000 1.445 374 I HN 0.344 nan 8.210 nan 0.000 0.464 375 R N 1.140 121.676 120.500 0.060 0.000 2.562 375 R HA 0.478 4.818 4.340 -0.000 0.000 0.298 375 R C -1.157 175.171 176.300 0.047 0.000 0.961 375 R CA -0.396 55.725 56.100 0.036 0.000 0.881 375 R CB 1.696 32.013 30.300 0.029 0.000 1.159 375 R HN 0.087 nan 8.270 nan 0.000 0.450 376 T N 3.988 118.547 114.554 0.007 0.000 2.767 376 T HA 0.417 4.767 4.350 -0.000 0.000 0.284 376 T C 0.454 175.146 174.700 -0.013 0.000 0.973 376 T CA -0.517 61.588 62.100 0.008 0.000 0.996 376 T CB 0.789 69.616 68.868 -0.069 0.000 0.927 376 T HN 0.199 nan 8.240 nan 0.000 0.456 377 I N 4.661 125.234 120.570 0.004 0.000 2.352 377 I HA 0.279 4.449 4.170 -0.000 0.000 0.290 377 I C 0.088 176.193 176.117 -0.020 0.000 1.036 377 I CA -0.510 60.790 61.300 -0.001 0.000 1.336 377 I CB 0.463 38.468 38.000 0.007 0.000 1.407 377 I HN 0.481 nan 8.210 nan 0.000 0.497 378 L N 6.738 127.942 121.223 -0.032 0.000 2.282 378 L HA 0.468 4.808 4.340 -0.000 0.000 0.288 378 L C -0.245 176.590 176.870 -0.057 0.000 1.033 378 L CA -0.530 54.269 54.840 -0.068 0.000 0.807 378 L CB 1.481 43.472 42.059 -0.113 0.000 1.209 378 L HN 0.311 nan 8.230 nan 0.000 0.423 379 I N 3.248 123.784 120.570 -0.057 0.000 2.339 379 I HA 0.311 4.481 4.170 -0.000 0.000 0.290 379 I C 0.230 176.329 176.117 -0.031 0.000 0.994 379 I CA -0.370 60.922 61.300 -0.013 0.000 1.191 379 I CB 1.061 39.072 38.000 0.019 0.000 1.343 379 I HN 0.349 nan 8.210 nan 0.000 0.458 380 F N 0.000 119.961 119.950 0.019 0.000 2.286 380 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 380 F CA 0.000 57.986 58.000 -0.024 0.000 1.383 380 F CB 0.000 38.905 39.000 -0.158 0.000 1.145 380 F HN 0.000 nan 8.300 nan 0.000 0.574