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 1hdu_1_A DATA FIRST_RESID 1 DATA SEQUENCE ARSTNTFNYA TYHTLDEIYD FMDLLVAQHP ELVSKLQIGR SYEGRPIYVL DATA SEQUENCE KFSTGGSNRP AIWIDLGIHS REWITQATGV WFAKKFTENY GQNPSFTAIL DATA SEQUENCE DSMDIFLEIV TNPNGFAFTH SENRLWRKTR SVTSSSLcVG VDANRNWDAG DATA SEQUENCE FGKAGASSSP cSETYHGKYA NSEVEVKSIV DFVKNHGNFK AFLSIHSYSQ DATA SEQUENCE LLLYPYGYTT QSIPDKTELN QVAKSAVAAL KSLYGTSYKY GSIITTIYQA DATA SEQUENCE SGGSIDWSYN QGIKYSFTFE LRDTGRYGFL LPASQIIPTA QETWLGVLTI DATA SEQUENCE MEHTVNN 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.628 177.584 0.073 0.000 1.274 1 A CA 0.000 52.064 52.037 0.046 0.000 0.836 1 A CB 0.000 19.008 19.000 0.014 0.000 0.831 2 R N 0.635 121.171 120.500 0.060 0.000 2.782 2 R HA 0.567 4.935 4.340 0.047 0.000 0.293 2 R C -0.834 175.490 176.300 0.040 0.000 1.333 2 R CA 0.930 57.055 56.100 0.042 0.000 1.479 2 R CB 0.546 30.860 30.300 0.022 0.000 1.306 2 R HN 0.883 nan 8.270 nan 0.000 0.654 3 S N -0.903 114.837 115.700 0.066 0.000 2.779 3 S HA -0.087 4.411 4.470 0.047 0.000 0.311 3 S C 0.635 175.313 174.600 0.130 0.000 0.807 3 S CA -0.046 58.191 58.200 0.061 0.000 0.761 3 S CB 0.236 63.469 63.200 0.055 0.000 0.974 3 S HN 0.442 nan 8.310 nan 0.000 0.518 4 T N 1.871 116.493 114.554 0.112 0.000 2.977 4 T HA -0.044 4.335 4.350 0.047 0.000 0.271 4 T C 1.237 176.138 174.700 0.335 0.000 1.105 4 T CA 1.399 63.639 62.100 0.232 0.000 1.116 4 T CB -0.462 68.501 68.868 0.159 0.000 0.878 4 T HN 0.553 nan 8.240 nan 0.000 0.509 5 N N 0.894 119.726 118.700 0.219 0.000 2.457 5 N HA 0.025 4.793 4.740 0.047 0.000 0.180 5 N C 1.327 176.965 175.510 0.213 0.000 1.050 5 N CA 0.994 54.170 53.050 0.211 0.000 0.906 5 N CB -0.071 38.489 38.487 0.122 0.000 0.968 5 N HN 0.481 nan 8.380 nan 0.000 0.445 6 T N -0.237 114.432 114.554 0.192 0.000 3.001 6 T HA 0.139 4.517 4.350 0.047 0.000 0.251 6 T C 0.267 175.046 174.700 0.131 0.000 1.040 6 T CA -0.494 61.689 62.100 0.138 0.000 0.985 6 T CB 0.150 69.070 68.868 0.088 0.000 1.011 6 T HN 0.060 nan 8.240 nan 0.000 0.509 7 F N 3.757 123.694 119.950 -0.023 0.000 2.572 7 F HA 0.251 4.806 4.527 0.047 0.000 0.370 7 F C 0.512 176.127 175.800 -0.309 0.000 1.103 7 F CA -0.877 56.994 58.000 -0.214 0.000 1.286 7 F CB 0.392 39.189 39.000 -0.338 0.000 1.105 7 F HN -0.095 nan 8.300 nan 0.000 0.583 8 N N 5.439 123.786 118.700 -0.588 0.000 2.439 8 N HA 0.024 4.792 4.740 0.047 0.000 0.243 8 N C -0.129 175.277 175.510 -0.173 0.000 1.088 8 N CA 0.046 52.938 53.050 -0.264 0.000 0.940 8 N CB -0.016 38.339 38.487 -0.219 0.000 1.180 8 N HN 0.594 nan 8.380 nan 0.000 0.505 9 Y N 1.507 121.945 120.300 0.231 0.000 2.544 9 Y HA 0.184 4.759 4.550 0.042 0.000 0.286 9 Y C 1.785 177.732 175.900 0.079 0.000 1.141 9 Y CA 0.336 58.600 58.100 0.275 0.000 1.299 9 Y CB 0.280 38.942 38.460 0.337 0.000 1.030 9 Y HN 0.662 nan 8.280 nan 0.000 0.543 10 A N -0.644 122.238 122.820 0.103 0.000 2.411 10 A HA 0.304 4.653 4.320 0.047 0.000 0.251 10 A C 0.672 178.142 177.584 -0.190 0.000 1.317 10 A CA 0.447 52.457 52.037 -0.045 0.000 0.904 10 A CB -0.279 18.709 19.000 -0.020 0.000 0.993 10 A HN 0.165 nan 8.150 nan 0.000 0.504 11 T N -1.806 112.586 114.554 -0.270 0.000 2.843 11 T HA 0.543 4.922 4.350 0.047 0.000 0.302 11 T C -1.616 172.745 174.700 -0.564 0.000 1.232 11 T CA -0.414 61.436 62.100 -0.417 0.000 1.009 11 T CB 0.646 69.298 68.868 -0.360 0.000 1.254 11 T HN 0.116 nan 8.240 nan 0.000 0.504 12 Y N 2.723 122.870 120.300 -0.257 0.000 2.304 12 Y HA 0.458 5.031 4.550 0.040 0.000 0.328 12 Y C 1.235 176.865 175.900 -0.450 0.000 1.123 12 Y CA -0.299 57.669 58.100 -0.221 0.000 1.218 12 Y CB 0.623 39.080 38.460 -0.006 0.000 1.207 12 Y HN 0.501 nan 8.280 nan 0.000 0.495 13 H N -0.070 119.064 119.070 0.105 0.000 2.737 13 H HA 0.386 4.968 4.556 0.043 0.000 0.358 13 H C -0.042 175.239 175.328 -0.079 0.000 1.187 13 H CA -0.595 55.459 56.048 0.011 0.000 1.221 13 H CB 1.816 31.611 29.762 0.054 0.000 1.799 13 H HN 0.648 nan 8.280 nan 0.000 0.568 14 T N -1.242 113.238 114.554 -0.124 0.000 2.824 14 T HA 0.089 4.467 4.350 0.047 0.000 0.277 14 T C 1.475 176.111 174.700 -0.106 0.000 0.975 14 T CA -0.863 60.886 62.100 -0.584 0.000 0.966 14 T CB 0.856 69.413 68.868 -0.519 0.000 1.054 14 T HN 0.308 nan 8.240 nan 0.000 0.533 15 L N 0.395 121.524 121.223 -0.156 0.000 2.017 15 L HA -0.088 4.280 4.340 0.047 0.000 0.208 15 L C 1.878 178.655 176.870 -0.155 0.000 1.073 15 L CA 2.150 56.983 54.840 -0.012 0.000 0.745 15 L CB -1.470 40.531 42.059 -0.097 0.000 0.894 15 L HN 0.699 nan 8.230 nan 0.000 0.432 16 D N 0.018 120.346 120.400 -0.120 0.000 2.123 16 D HA -0.214 4.454 4.640 0.047 0.000 0.196 16 D C 2.028 178.376 176.300 0.080 0.000 0.992 16 D CA 1.330 55.319 54.000 -0.019 0.000 0.833 16 D CB 0.025 40.817 40.800 -0.013 0.000 0.954 16 D HN 0.537 nan 8.370 nan 0.000 0.455 17 E N 0.288 120.528 120.200 0.067 0.000 2.110 17 E HA -0.101 4.277 4.350 0.047 0.000 0.193 17 E C 2.381 179.103 176.600 0.203 0.000 0.988 17 E CA 0.440 56.911 56.400 0.119 0.000 0.804 17 E CB 0.012 29.763 29.700 0.084 0.000 0.745 17 E HN 0.330 nan 8.360 nan 0.000 0.458 18 I N 0.235 120.930 120.570 0.209 0.000 2.252 18 I HA -0.247 3.951 4.170 0.047 0.000 0.245 18 I C 2.065 178.425 176.117 0.405 0.000 1.102 18 I CA 0.889 62.343 61.300 0.255 0.000 1.385 18 I CB -0.200 37.932 38.000 0.222 0.000 1.064 18 I HN 0.100 nan 8.210 nan 0.000 0.414 19 Y N 1.182 121.579 120.300 0.161 0.000 2.242 19 Y HA -0.231 4.342 4.550 0.038 0.000 0.291 19 Y C 2.369 178.312 175.900 0.072 0.000 1.137 19 Y CA 0.820 59.006 58.100 0.144 0.000 1.181 19 Y CB -0.888 37.689 38.460 0.195 0.000 0.989 19 Y HN 0.218 nan 8.280 nan 0.000 0.527 20 D N -0.716 119.836 120.400 0.254 0.000 2.117 20 D HA -0.194 4.474 4.640 0.047 0.000 0.197 20 D C 2.119 178.471 176.300 0.086 0.000 0.987 20 D CA 0.973 55.055 54.000 0.137 0.000 0.829 20 D CB -0.783 40.099 40.800 0.135 0.000 0.961 20 D HN 0.282 nan 8.370 nan 0.000 0.460 21 F N 1.100 121.034 119.950 -0.026 0.000 2.120 21 F HA -0.221 4.332 4.527 0.043 0.000 0.300 21 F C 2.265 177.969 175.800 -0.160 0.000 1.095 21 F CA 1.413 59.304 58.000 -0.182 0.000 1.249 21 F CB -0.304 38.443 39.000 -0.421 0.000 0.995 21 F HN -0.125 nan 8.300 nan 0.000 0.480 22 M N 0.031 119.536 119.600 -0.159 0.000 2.108 22 M HA -0.241 4.267 4.480 0.047 0.000 0.261 22 M C 1.785 177.878 176.300 -0.345 0.000 1.066 22 M CA 1.937 57.060 55.300 -0.295 0.000 1.107 22 M CB -0.629 31.854 32.600 -0.194 0.000 1.356 22 M HN 0.092 nan 8.290 nan 0.000 0.406 23 D N 0.437 120.685 120.400 -0.254 0.000 2.144 23 D HA -0.080 4.588 4.640 0.047 0.000 0.200 23 D C 2.080 178.249 176.300 -0.218 0.000 0.978 23 D CA 1.189 55.056 54.000 -0.221 0.000 0.833 23 D CB -0.254 40.459 40.800 -0.146 0.000 0.961 23 D HN 0.352 nan 8.370 nan 0.000 0.470 24 L N 0.112 121.192 121.223 -0.238 0.000 2.056 24 L HA -0.143 4.225 4.340 0.047 0.000 0.207 24 L C 2.439 179.138 176.870 -0.284 0.000 1.078 24 L CA 0.406 55.113 54.840 -0.222 0.000 0.749 24 L CB -0.327 41.623 42.059 -0.183 0.000 0.901 24 L HN 0.048 nan 8.230 nan 0.000 0.433 25 L N -0.463 120.483 121.223 -0.461 0.000 2.012 25 L HA -0.182 4.186 4.340 0.047 0.000 0.210 25 L C 2.399 179.149 176.870 -0.200 0.000 1.073 25 L CA 1.625 56.242 54.840 -0.371 0.000 0.748 25 L CB -0.338 41.369 42.059 -0.586 0.000 0.891 25 L HN -0.069 nan 8.230 nan 0.000 0.431 26 V N -0.195 119.568 119.914 -0.251 0.000 2.407 26 V HA -0.283 3.865 4.120 0.047 0.000 0.248 26 V C 2.718 178.719 176.094 -0.156 0.000 1.055 26 V CA 1.570 63.748 62.300 -0.202 0.000 1.049 26 V CB -1.308 30.379 31.823 -0.227 0.000 0.662 26 V HN 0.595 nan 8.190 nan 0.000 0.455 27 A N -0.804 121.919 122.820 -0.163 0.000 1.969 27 A HA -0.233 4.116 4.320 0.047 0.000 0.218 27 A C 2.154 179.642 177.584 -0.161 0.000 1.169 27 A CA 1.600 53.553 52.037 -0.139 0.000 0.635 27 A CB -0.340 18.585 19.000 -0.125 0.000 0.810 27 A HN 0.643 nan 8.150 nan 0.000 0.445 28 Q N -1.310 118.365 119.800 -0.208 0.000 2.331 28 Q HA 0.016 4.385 4.340 0.047 0.000 0.203 28 Q C -0.149 175.495 176.000 -0.593 0.000 0.944 28 Q CA 0.694 56.278 55.803 -0.366 0.000 0.892 28 Q CB 0.225 28.729 28.738 -0.389 0.000 0.983 28 Q HN 0.763 nan 8.270 nan 0.000 0.482 29 H N -1.230 117.781 119.070 -0.099 0.000 2.511 29 H HA 0.184 4.769 4.556 0.049 0.000 0.228 29 H C -2.104 173.161 175.328 -0.105 0.000 1.424 29 H CA -1.617 54.383 56.048 -0.079 0.000 1.321 29 H CB 1.080 30.805 29.762 -0.061 0.000 1.720 29 H HN 0.088 nan 8.280 nan 0.000 0.512 30 P HA -0.150 nan 4.420 nan 0.000 0.218 30 P C 1.434 178.704 177.300 -0.050 0.000 1.148 30 P CA 1.193 64.257 63.100 -0.059 0.000 0.822 30 P CB 0.548 32.211 31.700 -0.061 0.000 0.784 31 E N -1.572 118.614 120.200 -0.023 0.000 2.435 31 E HA 0.001 4.379 4.350 0.047 0.000 0.195 31 E C 1.544 178.110 176.600 -0.056 0.000 1.029 31 E CA 0.474 56.857 56.400 -0.028 0.000 0.865 31 E CB -0.228 29.472 29.700 -0.000 0.000 0.833 31 E HN 0.270 nan 8.360 nan 0.000 0.510 32 L N -0.719 120.469 121.223 -0.058 0.000 2.653 32 L HA 0.251 4.619 4.340 0.047 0.000 0.230 32 L C 0.195 176.950 176.870 -0.192 0.000 1.055 32 L CA 0.244 55.017 54.840 -0.111 0.000 0.880 32 L CB 1.185 43.206 42.059 -0.064 0.000 1.195 32 L HN -0.157 nan 8.230 nan 0.000 0.492 33 V N 0.318 120.089 119.914 -0.238 0.000 2.735 33 V HA 0.816 4.965 4.120 0.047 0.000 0.310 33 V C -1.030 174.871 176.094 -0.323 0.000 1.061 33 V CA 0.155 62.182 62.300 -0.456 0.000 0.913 33 V CB 2.136 33.531 31.823 -0.714 0.000 1.005 33 V HN 0.400 nan 8.190 nan 0.000 0.428 34 S N 4.859 120.361 115.700 -0.329 0.000 2.569 34 S HA 0.631 5.129 4.470 0.047 0.000 0.280 34 S C -1.055 173.419 174.600 -0.210 0.000 1.111 34 S CA -0.904 57.168 58.200 -0.213 0.000 0.887 34 S CB 1.909 65.036 63.200 -0.122 0.000 1.095 34 S HN 0.880 nan 8.310 nan 0.000 0.476 35 K N 1.834 122.125 120.400 -0.182 0.000 2.213 35 K HA 0.579 4.927 4.320 0.047 0.000 0.270 35 K C -1.393 175.167 176.600 -0.067 0.000 1.002 35 K CA -0.690 55.484 56.287 -0.188 0.000 0.868 35 K CB 0.535 32.825 32.500 -0.350 0.000 1.093 35 K HN 0.707 nan 8.250 nan 0.000 0.454 36 L N 3.847 125.090 121.223 0.032 0.000 2.329 36 L HA 0.364 4.732 4.340 0.047 0.000 0.279 36 L C -0.320 176.673 176.870 0.205 0.000 1.014 36 L CA -0.886 54.031 54.840 0.128 0.000 0.814 36 L CB 1.880 44.046 42.059 0.178 0.000 1.257 36 L HN 0.642 nan 8.230 nan 0.000 0.424 37 Q N 3.607 123.540 119.800 0.221 0.000 2.368 37 Q HA 0.313 4.682 4.340 0.047 0.000 0.256 37 Q C 0.478 176.537 176.000 0.097 0.000 0.980 37 Q CA -0.387 55.527 55.803 0.185 0.000 0.887 37 Q CB 1.236 30.073 28.738 0.164 0.000 1.221 37 Q HN 0.805 nan 8.270 nan 0.000 0.458 38 I N 0.535 121.132 120.570 0.045 0.000 3.793 38 I HA 0.537 4.735 4.170 0.047 0.000 0.315 38 I C 0.537 176.687 176.117 0.055 0.000 1.275 38 I CA 0.148 61.480 61.300 0.053 0.000 1.214 38 I CB 0.308 38.285 38.000 -0.039 0.000 1.018 38 I HN 0.593 nan 8.210 nan 0.000 0.439 39 G N 1.021 109.831 108.800 0.016 0.000 2.327 39 G HA2 0.378 4.366 3.960 0.047 0.000 0.291 39 G HA3 0.378 4.366 3.960 0.047 0.000 0.291 39 G C -1.581 173.303 174.900 -0.027 0.000 1.290 39 G CA -1.093 44.012 45.100 0.008 0.000 0.857 39 G HN 0.159 nan 8.290 nan 0.000 0.520 40 R N -0.134 120.358 120.500 -0.014 0.000 2.744 40 R HA 0.677 5.046 4.340 0.047 0.000 0.279 40 R C 0.575 176.881 176.300 0.010 0.000 0.977 40 R CA -0.262 55.827 56.100 -0.019 0.000 0.906 40 R CB 2.061 32.348 30.300 -0.022 0.000 1.197 40 R HN 0.914 nan 8.270 nan 0.000 0.463 41 S N 0.794 116.513 115.700 0.031 0.000 2.617 41 S HA -0.058 4.440 4.470 0.047 0.000 0.255 41 S C 1.111 175.759 174.600 0.081 0.000 1.318 41 S CA -0.338 57.909 58.200 0.078 0.000 0.978 41 S CB 0.278 63.542 63.200 0.107 0.000 0.961 41 S HN 0.721 nan 8.310 nan 0.000 0.582 42 Y N 1.118 121.430 120.300 0.020 0.000 2.165 42 Y HA -0.107 4.470 4.550 0.045 0.000 0.286 42 Y C 2.067 177.974 175.900 0.012 0.000 1.155 42 Y CA 2.209 60.316 58.100 0.012 0.000 1.164 42 Y CB -0.378 38.090 38.460 0.013 0.000 0.978 42 Y HN 0.804 nan 8.280 nan 0.000 0.513 43 E N -0.698 119.537 120.200 0.058 0.000 2.445 43 E HA 0.157 4.535 4.350 0.047 0.000 0.189 43 E C 1.308 177.887 176.600 -0.035 0.000 1.069 43 E CA 0.458 56.849 56.400 -0.014 0.000 0.871 43 E CB -0.168 29.583 29.700 0.086 0.000 0.991 43 E HN 0.678 nan 8.360 nan 0.000 0.481 44 G N 2.182 110.956 108.800 -0.043 0.000 2.176 44 G HA2 -0.315 3.673 3.960 0.047 0.000 0.253 44 G HA3 -0.315 3.673 3.960 0.047 0.000 0.253 44 G C 0.233 175.135 174.900 0.003 0.000 0.979 44 G CA -0.231 44.852 45.100 -0.030 0.000 0.641 44 G HN 0.193 nan 8.290 nan 0.000 0.530 45 R N 1.504 122.022 120.500 0.030 0.000 2.490 45 R HA 0.382 4.750 4.340 0.047 0.000 0.280 45 R C -2.100 174.204 176.300 0.008 0.000 1.077 45 R CA -1.202 54.928 56.100 0.051 0.000 1.065 45 R CB 0.637 30.992 30.300 0.091 0.000 1.003 45 R HN 0.200 nan 8.270 nan 0.000 0.470 46 P HA 0.052 nan 4.420 nan 0.000 0.271 46 P C -0.490 176.580 177.300 -0.383 0.000 1.216 46 P CA 0.277 63.198 63.100 -0.297 0.000 0.776 46 P CB 0.702 32.082 31.700 -0.533 0.000 0.881 47 I N 3.638 124.011 120.570 -0.330 0.000 2.330 47 I HA 0.242 4.441 4.170 0.047 0.000 0.289 47 I C -0.103 175.870 176.117 -0.240 0.000 1.001 47 I CA -0.738 60.456 61.300 -0.177 0.000 1.193 47 I CB 0.356 38.342 38.000 -0.024 0.000 1.345 47 I HN 0.253 nan 8.210 nan 0.000 0.461 48 Y N 5.247 125.511 120.300 -0.060 0.000 2.420 48 Y HA 0.632 5.206 4.550 0.040 0.000 0.334 48 Y C 0.108 175.974 175.900 -0.057 0.000 1.094 48 Y CA -1.047 56.983 58.100 -0.118 0.000 1.126 48 Y CB 1.753 40.038 38.460 -0.290 0.000 1.217 48 Y HN 0.141 nan 8.280 nan 0.000 0.462 49 V N 4.121 124.121 119.914 0.144 0.000 2.789 49 V HA 0.424 4.572 4.120 0.047 0.000 0.311 49 V C -0.606 175.525 176.094 0.062 0.000 1.073 49 V CA -1.096 61.253 62.300 0.081 0.000 0.921 49 V CB 2.213 34.073 31.823 0.061 0.000 1.009 49 V HN 0.549 nan 8.190 nan 0.000 0.426 50 L N 4.061 125.318 121.223 0.057 0.000 2.282 50 L HA 0.562 4.930 4.340 0.047 0.000 0.288 50 L C 0.037 176.877 176.870 -0.049 0.000 1.033 50 L CA -0.357 54.452 54.840 -0.052 0.000 0.807 50 L CB 1.384 43.434 42.059 -0.015 0.000 1.209 50 L HN 0.576 nan 8.230 nan 0.000 0.423 51 K N 3.735 123.992 120.400 -0.238 0.000 2.293 51 K HA 0.434 4.783 4.320 0.047 0.000 0.267 51 K C -1.443 174.890 176.600 -0.445 0.000 1.010 51 K CA -0.499 55.566 56.287 -0.368 0.000 0.875 51 K CB 0.754 33.085 32.500 -0.282 0.000 1.106 51 K HN 0.242 nan 8.250 nan 0.000 0.450 52 F N 2.320 122.092 119.950 -0.297 0.000 2.385 52 F HA 0.320 4.872 4.527 0.041 0.000 0.360 52 F C 0.463 176.089 175.800 -0.290 0.000 1.122 52 F CA -0.315 57.554 58.000 -0.218 0.000 1.090 52 F CB 1.855 40.772 39.000 -0.138 0.000 1.150 52 F HN 0.356 nan 8.300 nan 0.000 0.472 53 S N 1.611 117.225 115.700 -0.145 0.000 2.564 53 S HA 0.450 4.948 4.470 0.047 0.000 0.274 53 S C 0.172 174.661 174.600 -0.185 0.000 1.124 53 S CA -0.367 57.737 58.200 -0.161 0.000 0.869 53 S CB 1.952 65.075 63.200 -0.129 0.000 1.105 53 S HN 0.582 nan 8.310 nan 0.000 0.472 54 T N 2.205 116.647 114.554 -0.188 0.000 3.023 54 T HA 0.566 4.944 4.350 0.047 0.000 0.253 54 T C 0.511 175.153 174.700 -0.096 0.000 1.038 54 T CA 0.777 62.763 62.100 -0.191 0.000 0.962 54 T CB -0.274 68.452 68.868 -0.235 0.000 1.018 54 T HN 1.285 nan 8.240 nan 0.000 0.521 55 G N -0.634 108.122 108.800 -0.073 0.000 2.320 55 G HA2 0.450 4.438 3.960 0.047 0.000 0.274 55 G HA3 0.450 4.438 3.960 0.047 0.000 0.274 55 G C -0.063 174.822 174.900 -0.025 0.000 1.324 55 G CA -0.253 44.823 45.100 -0.040 0.000 0.957 55 G HN 0.915 nan 8.290 nan 0.000 0.481 56 G N -1.802 106.989 108.800 -0.015 0.000 2.795 56 G HA2 0.289 4.277 3.960 0.047 0.000 0.664 56 G HA3 0.289 4.277 3.960 0.047 0.000 0.664 56 G C 0.845 175.744 174.900 -0.002 0.000 1.381 56 G CA 0.602 45.697 45.100 -0.009 0.000 0.853 56 G HN 1.879 nan 8.290 nan 0.000 0.545 57 S N -0.064 115.632 115.700 -0.007 0.000 2.339 57 S HA 0.146 4.644 4.470 0.047 0.000 0.189 57 S C 1.186 175.776 174.600 -0.017 0.000 0.966 57 S CA 0.934 59.128 58.200 -0.012 0.000 0.925 57 S CB 0.069 63.255 63.200 -0.024 0.000 0.890 57 S HN 0.661 nan 8.310 nan 0.000 0.539 58 N N 1.222 119.892 118.700 -0.050 0.000 2.735 58 N HA 0.281 5.049 4.740 0.047 0.000 0.312 58 N C -0.998 174.480 175.510 -0.053 0.000 1.843 58 N CA -0.173 52.808 53.050 -0.115 0.000 0.945 58 N CB 0.713 39.062 38.487 -0.230 0.000 1.299 58 N HN 0.138 nan 8.380 nan 0.000 0.489 59 R N 1.663 122.175 120.500 0.020 0.000 2.698 59 R HA 0.070 4.438 4.340 0.047 0.000 0.266 59 R C -2.129 174.221 176.300 0.084 0.000 1.026 59 R CA -0.832 55.290 56.100 0.038 0.000 1.102 59 R CB -0.097 30.222 30.300 0.032 0.000 0.978 59 R HN 0.184 nan 8.270 nan 0.000 0.436 60 P HA -0.027 nan 4.420 nan 0.000 0.266 60 P C -1.181 176.171 177.300 0.086 0.000 1.193 60 P CA 0.294 63.443 63.100 0.082 0.000 0.770 60 P CB 0.848 32.590 31.700 0.071 0.000 0.836 61 A N 3.326 126.161 122.820 0.025 0.000 2.430 61 A HA 0.745 5.093 4.320 0.047 0.000 0.300 61 A C -0.843 176.917 177.584 0.295 0.000 1.124 61 A CA -0.703 51.355 52.037 0.034 0.000 0.766 61 A CB 1.234 20.027 19.000 -0.345 0.000 1.328 61 A HN 0.372 nan 8.150 nan 0.000 0.424 62 I N 1.140 121.990 120.570 0.467 0.000 2.406 62 I HA 0.293 4.491 4.170 0.047 0.000 0.290 62 I C -0.728 175.848 176.117 0.765 0.000 0.999 62 I CA -0.468 61.166 61.300 0.557 0.000 1.124 62 I CB 1.365 39.557 38.000 0.320 0.000 1.289 62 I HN 0.819 nan 8.210 nan 0.000 0.441 63 W N 8.472 130.076 121.300 0.508 0.000 2.520 63 W HA 0.651 5.333 4.660 0.037 0.000 0.323 63 W C -1.763 174.791 176.519 0.059 0.000 1.062 63 W CA -0.665 56.808 57.345 0.213 0.000 1.215 63 W CB 1.631 30.888 29.460 -0.338 0.000 1.340 63 W HN 0.330 nan 8.180 nan 0.000 0.516 64 I N 5.718 125.890 120.570 -0.662 0.000 2.512 64 I HA 0.120 4.318 4.170 0.047 0.000 0.287 64 I C -1.064 174.683 176.117 -0.617 0.000 1.069 64 I CA -0.555 60.521 61.300 -0.373 0.000 1.056 64 I CB 2.114 40.133 38.000 0.032 0.000 1.229 64 I HN 0.342 nan 8.210 nan 0.000 0.429 65 D N 6.597 126.813 120.400 -0.306 0.000 2.457 65 D HA 0.812 5.480 4.640 0.047 0.000 0.240 65 D C -1.072 175.223 176.300 -0.009 0.000 1.041 65 D CA -0.489 53.439 54.000 -0.120 0.000 0.861 65 D CB 2.121 43.049 40.800 0.213 0.000 1.394 65 D HN 0.207 nan 8.370 nan 0.000 0.473 66 L N 0.180 121.391 121.223 -0.021 0.000 2.376 66 L HA 0.752 5.120 4.340 0.047 0.000 0.258 66 L C 1.105 177.951 176.870 -0.040 0.000 1.013 66 L CA -0.621 54.196 54.840 -0.039 0.000 0.822 66 L CB 2.053 44.079 42.059 -0.056 0.000 1.388 66 L HN 0.824 nan 8.230 nan 0.000 0.413 67 G N 0.496 109.269 108.800 -0.045 0.000 2.179 67 G HA2 -0.308 3.680 3.960 0.047 0.000 0.257 67 G HA3 -0.308 3.680 3.960 0.047 0.000 0.257 67 G C 0.827 175.747 174.900 0.034 0.000 1.010 67 G CA 0.787 45.886 45.100 -0.002 0.000 0.736 67 G HN 0.737 nan 8.290 nan 0.000 0.513 68 I N -0.583 119.961 120.570 -0.043 0.000 2.454 68 I HA 0.009 4.207 4.170 0.047 0.000 0.254 68 I C 1.093 177.228 176.117 0.031 0.000 1.156 68 I CA 0.939 62.234 61.300 -0.008 0.000 1.433 68 I CB 0.097 38.066 38.000 -0.051 0.000 1.082 68 I HN 0.445 nan 8.210 nan 0.000 0.432 69 H N -0.336 118.806 119.070 0.121 0.000 2.623 69 H HA 0.167 4.768 4.556 0.075 0.000 0.299 69 H C 1.499 176.926 175.328 0.165 0.000 1.052 69 H CA -0.050 56.080 56.048 0.137 0.000 1.231 69 H CB 1.117 30.970 29.762 0.151 0.000 1.389 69 H HN 0.176 nan 8.280 nan 0.000 0.469 70 S N 3.588 119.501 115.700 0.354 0.000 2.380 70 S HA -0.333 4.166 4.470 0.047 0.000 0.229 70 S C 1.967 176.868 174.600 0.502 0.000 1.043 70 S CA 1.512 59.991 58.200 0.465 0.000 1.038 70 S CB -0.186 63.349 63.200 0.557 0.000 0.872 70 S HN 0.768 nan 8.310 nan 0.000 0.456 71 R N 1.830 122.461 120.500 0.219 0.000 2.280 71 R HA 0.100 4.469 4.340 0.047 0.000 0.207 71 R C 0.263 176.574 176.300 0.018 0.000 1.043 71 R CA 0.966 57.049 56.100 -0.029 0.000 1.006 71 R CB -0.583 29.512 30.300 -0.341 0.000 0.885 71 R HN 0.459 nan 8.270 nan 0.000 0.467 72 E N 1.017 121.351 120.200 0.224 0.000 2.261 72 E HA -0.024 4.354 4.350 0.047 0.000 0.308 72 E C -0.267 176.599 176.600 0.443 0.000 1.400 72 E CA -0.540 56.076 56.400 0.360 0.000 1.542 72 E CB -0.027 29.900 29.700 0.377 0.000 1.369 72 E HN 0.343 nan 8.360 nan 0.000 0.493 73 W N 0.522 121.903 121.300 0.135 0.000 2.331 73 W HA -0.207 4.475 4.660 0.036 0.000 0.291 73 W C 1.830 178.480 176.519 0.218 0.000 1.214 73 W CA 0.352 57.761 57.345 0.107 0.000 1.228 73 W CB -0.518 28.798 29.460 -0.241 0.000 1.135 73 W HN 0.430 nan 8.180 nan 0.000 0.537 74 I N 1.075 121.921 120.570 0.459 0.000 2.454 74 I HA -0.276 3.922 4.170 0.047 0.000 0.254 74 I C 2.521 178.774 176.117 0.227 0.000 1.156 74 I CA 2.344 63.880 61.300 0.393 0.000 1.433 74 I CB -0.827 37.356 38.000 0.306 0.000 1.082 74 I HN 0.035 nan 8.210 nan 0.000 0.432 75 T N -2.039 112.636 114.554 0.202 0.000 2.770 75 T HA -0.191 4.188 4.350 0.047 0.000 0.263 75 T C 1.814 176.510 174.700 -0.007 0.000 1.039 75 T CA 1.368 63.514 62.100 0.077 0.000 1.142 75 T CB -0.596 68.324 68.868 0.087 0.000 0.868 75 T HN 0.370 nan 8.240 nan 0.000 0.435 76 Q N 1.591 121.394 119.800 0.004 0.000 2.170 76 Q HA 0.276 4.644 4.340 0.047 0.000 0.203 76 Q C 2.647 178.630 176.000 -0.030 0.000 0.976 76 Q CA 1.547 57.294 55.803 -0.093 0.000 0.858 76 Q CB -0.748 27.811 28.738 -0.299 0.000 0.907 76 Q HN 0.743 nan 8.270 nan 0.000 0.433 77 A N -0.091 122.778 122.820 0.082 0.000 1.930 77 A HA -0.165 4.183 4.320 0.047 0.000 0.217 77 A C 2.180 179.765 177.584 0.002 0.000 1.175 77 A CA 1.799 53.896 52.037 0.101 0.000 0.627 77 A CB -0.758 18.350 19.000 0.181 0.000 0.815 77 A HN 0.349 nan 8.150 nan 0.000 0.443 78 T N -0.427 114.068 114.554 -0.099 0.000 2.857 78 T HA 0.020 4.398 4.350 0.047 0.000 0.266 78 T C 1.960 176.365 174.700 -0.492 0.000 1.048 78 T CA 1.201 63.113 62.100 -0.313 0.000 1.139 78 T CB -0.464 68.138 68.868 -0.443 0.000 0.874 78 T HN 0.567 nan 8.240 nan 0.000 0.455 79 G N 1.097 109.684 108.800 -0.354 0.000 2.418 79 G HA2 -0.169 3.819 3.960 0.047 0.000 0.217 79 G HA3 -0.169 3.819 3.960 0.047 0.000 0.217 79 G C 1.678 176.511 174.900 -0.113 0.000 1.158 79 G CA 0.789 45.737 45.100 -0.253 0.000 0.771 79 G HN 0.424 nan 8.290 nan 0.000 0.545 80 V N -0.638 119.216 119.914 -0.099 0.000 2.343 80 V HA -0.146 4.002 4.120 0.047 0.000 0.247 80 V C 2.247 178.302 176.094 -0.064 0.000 1.051 80 V CA 1.807 63.993 62.300 -0.191 0.000 1.036 80 V CB -0.541 31.069 31.823 -0.356 0.000 0.654 80 V HN 0.622 nan 8.190 nan 0.000 0.451 81 W N -0.142 121.066 121.300 -0.153 0.000 2.358 81 W HA -0.155 4.524 4.660 0.032 0.000 0.303 81 W C 2.231 178.611 176.519 -0.233 0.000 1.208 81 W CA 1.311 58.548 57.345 -0.180 0.000 1.274 81 W CB -0.305 29.070 29.460 -0.141 0.000 1.138 81 W HN 0.205 nan 8.180 nan 0.000 0.515 82 F N 0.699 120.489 119.950 -0.268 0.000 2.095 82 F HA -0.191 4.356 4.527 0.033 0.000 0.298 82 F C 2.550 177.528 175.800 -1.371 0.000 1.104 82 F CA 1.553 59.059 58.000 -0.823 0.000 1.232 82 F CB -1.697 36.929 39.000 -0.623 0.000 0.987 82 F HN -0.017 nan 8.300 nan 0.000 0.475 83 A N -0.336 122.157 122.820 -0.545 0.000 1.892 83 A HA -0.281 4.067 4.320 0.047 0.000 0.218 83 A C 2.240 179.681 177.584 -0.238 0.000 1.188 83 A CA 2.273 54.137 52.037 -0.289 0.000 0.631 83 A CB -0.706 18.453 19.000 0.265 0.000 0.822 83 A HN 0.251 nan 8.150 nan 0.000 0.447 84 K N 0.203 120.465 120.400 -0.230 0.000 2.057 84 K HA -0.093 4.255 4.320 0.047 0.000 0.206 84 K C 1.992 178.245 176.600 -0.579 0.000 1.050 84 K CA 1.987 58.105 56.287 -0.282 0.000 0.935 84 K CB -0.294 32.005 32.500 -0.336 0.000 0.715 84 K HN 0.423 nan 8.250 nan 0.000 0.439 85 K N -0.722 119.098 120.400 -0.966 0.000 2.057 85 K HA -0.113 4.235 4.320 0.047 0.000 0.207 85 K C 1.772 177.898 176.600 -0.791 0.000 1.049 85 K CA 1.427 57.054 56.287 -1.100 0.000 0.931 85 K CB -0.235 31.271 32.500 -1.656 0.000 0.714 85 K HN 0.028 nan 8.250 nan 0.000 0.440 86 F N 1.220 120.649 119.950 -0.869 0.000 2.120 86 F HA -0.210 4.335 4.527 0.032 0.000 0.300 86 F C 2.656 178.301 175.800 -0.259 0.000 1.095 86 F CA 1.760 59.336 58.000 -0.707 0.000 1.249 86 F CB -1.660 36.872 39.000 -0.780 0.000 0.995 86 F HN 0.271 nan 8.300 nan 0.000 0.480 87 T N -2.715 111.799 114.554 -0.066 0.000 2.995 87 T HA -0.096 4.282 4.350 0.047 0.000 0.269 87 T C 1.617 176.208 174.700 -0.180 0.000 1.091 87 T CA 1.263 63.242 62.100 -0.202 0.000 1.128 87 T CB -0.317 68.175 68.868 -0.626 0.000 0.891 87 T HN 0.357 nan 8.240 nan 0.000 0.492 88 E N 0.968 121.043 120.200 -0.209 0.000 2.122 88 E HA 0.035 4.413 4.350 0.047 0.000 0.190 88 E C 1.832 178.369 176.600 -0.105 0.000 0.977 88 E CA 0.636 56.937 56.400 -0.165 0.000 0.820 88 E CB -0.021 29.523 29.700 -0.260 0.000 0.770 88 E HN 0.425 nan 8.360 nan 0.000 0.462 89 N N -0.108 118.510 118.700 -0.136 0.000 2.415 89 N HA -0.060 4.708 4.740 0.047 0.000 0.176 89 N C -0.118 175.517 175.510 0.207 0.000 1.042 89 N CA 0.177 53.209 53.050 -0.031 0.000 0.902 89 N CB -0.019 38.355 38.487 -0.188 0.000 0.986 89 N HN 0.107 nan 8.380 nan 0.000 0.447 90 Y N 0.916 121.359 120.300 0.238 0.000 2.569 90 Y HA 0.295 4.874 4.550 0.047 0.000 0.332 90 Y C 1.497 177.457 175.900 0.099 0.000 1.120 90 Y CA 0.664 58.912 58.100 0.245 0.000 1.416 90 Y CB -0.065 38.507 38.460 0.186 0.000 1.210 90 Y HN 0.302 nan 8.280 nan 0.000 0.528 91 G N 4.264 112.652 108.800 -0.687 0.000 2.217 91 G HA2 -0.260 3.728 3.960 0.047 0.000 0.246 91 G HA3 -0.260 3.728 3.960 0.047 0.000 0.246 91 G C 0.803 175.581 174.900 -0.202 0.000 0.990 91 G CA 0.543 45.337 45.100 -0.510 0.000 0.627 91 G HN 0.540 nan 8.290 nan 0.000 0.522 92 Q N -0.393 119.345 119.800 -0.105 0.000 2.511 92 Q HA 0.162 4.530 4.340 0.047 0.000 0.236 92 Q C 0.802 176.795 176.000 -0.012 0.000 0.893 92 Q CA 0.222 55.998 55.803 -0.045 0.000 0.947 92 Q CB -0.038 28.686 28.738 -0.024 0.000 1.110 92 Q HN 0.496 nan 8.270 nan 0.000 0.591 93 N N 2.347 121.068 118.700 0.036 0.000 2.414 93 N HA 0.113 4.882 4.740 0.047 0.000 0.256 93 N C -2.133 173.417 175.510 0.067 0.000 1.029 93 N CA -1.623 51.474 53.050 0.078 0.000 0.948 93 N CB 2.048 40.629 38.487 0.158 0.000 1.102 93 N HN -0.210 nan 8.380 nan 0.000 0.496 94 P HA -0.096 nan 4.420 nan 0.000 0.216 94 P C 1.077 178.387 177.300 0.016 0.000 1.153 94 P CA 1.298 64.399 63.100 0.001 0.000 0.858 94 P CB 0.404 32.101 31.700 -0.005 0.000 0.789 95 S N -1.351 114.377 115.700 0.046 0.000 2.345 95 S HA -0.139 4.360 4.470 0.047 0.000 0.220 95 S C 1.677 176.326 174.600 0.082 0.000 1.031 95 S CA 0.986 59.212 58.200 0.042 0.000 0.996 95 S CB -1.233 61.987 63.200 0.032 0.000 0.882 95 S HN 0.103 nan 8.310 nan 0.000 0.445 96 F N 2.725 122.689 119.950 0.023 0.000 2.171 96 F HA -0.121 4.431 4.527 0.042 0.000 0.300 96 F C 2.417 178.262 175.800 0.076 0.000 1.090 96 F CA 1.408 59.446 58.000 0.064 0.000 1.293 96 F CB -1.020 38.083 39.000 0.172 0.000 1.013 96 F HN 0.104 nan 8.300 nan 0.000 0.486 97 T N 0.544 115.112 114.554 0.024 0.000 2.720 97 T HA -0.207 4.171 4.350 0.047 0.000 0.268 97 T C 2.238 176.900 174.700 -0.064 0.000 1.037 97 T CA 1.472 63.529 62.100 -0.071 0.000 1.144 97 T CB -0.853 67.898 68.868 -0.196 0.000 0.864 97 T HN 0.361 nan 8.240 nan 0.000 0.444 98 A N 0.975 123.753 122.820 -0.070 0.000 1.933 98 A HA -0.038 4.310 4.320 0.047 0.000 0.218 98 A C 2.285 179.807 177.584 -0.103 0.000 1.175 98 A CA 1.233 53.230 52.037 -0.065 0.000 0.628 98 A CB -0.755 18.214 19.000 -0.051 0.000 0.814 98 A HN 0.534 nan 8.150 nan 0.000 0.444 99 I N -0.611 119.856 120.570 -0.172 0.000 2.142 99 I HA -0.232 3.966 4.170 0.047 0.000 0.240 99 I C 2.321 178.272 176.117 -0.275 0.000 1.078 99 I CA 1.157 62.325 61.300 -0.220 0.000 1.343 99 I CB -0.285 37.559 38.000 -0.259 0.000 1.046 99 I HN 0.265 nan 8.210 nan 0.000 0.405 100 L N 0.238 121.202 121.223 -0.432 0.000 2.275 100 L HA -0.181 4.187 4.340 0.047 0.000 0.215 100 L C 1.648 178.402 176.870 -0.193 0.000 1.119 100 L CA 0.903 55.509 54.840 -0.390 0.000 0.790 100 L CB -0.486 41.221 42.059 -0.586 0.000 0.919 100 L HN 0.288 nan 8.230 nan 0.000 0.443 101 D N -1.046 119.314 120.400 -0.066 0.000 2.317 101 D HA -0.064 4.605 4.640 0.047 0.000 0.211 101 D C 1.858 178.133 176.300 -0.042 0.000 0.966 101 D CA 0.803 54.798 54.000 -0.009 0.000 0.876 101 D CB 0.495 41.317 40.800 0.036 0.000 0.927 101 D HN 0.165 nan 8.370 nan 0.000 0.519 102 S N -1.161 114.501 115.700 -0.064 0.000 2.589 102 S HA 0.267 4.765 4.470 0.047 0.000 0.235 102 S C 0.714 175.289 174.600 -0.043 0.000 1.051 102 S CA -0.181 57.991 58.200 -0.046 0.000 0.978 102 S CB 1.386 64.562 63.200 -0.040 0.000 0.929 102 S HN 0.064 nan 8.310 nan 0.000 0.523 103 M N 1.148 120.707 119.600 -0.068 0.000 2.658 103 M HA 0.490 4.998 4.480 0.047 0.000 0.295 103 M C -1.764 174.497 176.300 -0.065 0.000 1.248 103 M CA -0.790 54.487 55.300 -0.039 0.000 0.843 103 M CB 1.732 34.319 32.600 -0.022 0.000 1.749 103 M HN -0.164 nan 8.290 nan 0.000 0.464 104 D N 1.370 121.768 120.400 -0.005 0.000 2.217 104 D HA 0.680 5.348 4.640 0.047 0.000 0.248 104 D C -0.966 175.331 176.300 -0.006 0.000 1.008 104 D CA -0.127 53.843 54.000 -0.051 0.000 0.914 104 D CB 1.795 42.590 40.800 -0.008 0.000 1.182 104 D HN 0.387 nan 8.370 nan 0.000 0.451 105 I N 1.197 121.708 120.570 -0.099 0.000 2.465 105 I HA 0.332 4.531 4.170 0.047 0.000 0.291 105 I C -0.865 175.263 176.117 0.018 0.000 1.014 105 I CA -0.782 60.542 61.300 0.040 0.000 1.093 105 I CB 1.297 39.215 38.000 -0.135 0.000 1.267 105 I HN 0.064 nan 8.210 nan 0.000 0.431 106 F N 6.508 126.640 119.950 0.304 0.000 2.426 106 F HA 0.506 5.052 4.527 0.032 0.000 0.348 106 F C -0.396 175.383 175.800 -0.036 0.000 1.124 106 F CA -0.686 57.461 58.000 0.244 0.000 1.008 106 F CB 1.675 40.953 39.000 0.463 0.000 1.139 106 F HN 0.207 nan 8.300 nan 0.000 0.452 107 L N 3.911 125.231 121.223 0.163 0.000 2.319 107 L HA 0.456 4.825 4.340 0.047 0.000 0.281 107 L C -0.595 176.234 176.870 -0.070 0.000 1.005 107 L CA -0.295 54.571 54.840 0.043 0.000 0.828 107 L CB 1.481 43.727 42.059 0.313 0.000 1.227 107 L HN 0.641 nan 8.230 nan 0.000 0.415 108 E N 4.847 124.894 120.200 -0.256 0.000 2.101 108 E HA 0.262 4.640 4.350 0.047 0.000 0.260 108 E C 0.437 177.015 176.600 -0.037 0.000 0.897 108 E CA -0.220 56.109 56.400 -0.119 0.000 0.744 108 E CB 0.767 30.394 29.700 -0.121 0.000 1.140 108 E HN 0.797 nan 8.360 nan 0.000 0.419 109 I N 3.009 123.593 120.570 0.023 0.000 2.286 109 I HA -0.088 4.110 4.170 0.047 0.000 0.245 109 I C 0.460 176.559 176.117 -0.029 0.000 1.104 109 I CA 0.611 61.914 61.300 0.005 0.000 1.397 109 I CB 0.348 38.375 38.000 0.045 0.000 1.072 109 I HN 0.310 nan 8.210 nan 0.000 0.417 110 V N 1.218 121.152 119.914 0.034 0.000 2.276 110 V HA 0.128 4.276 4.120 0.047 0.000 0.268 110 V C 0.880 177.029 176.094 0.092 0.000 1.032 110 V CA -0.130 62.165 62.300 -0.007 0.000 0.810 110 V CB 0.546 32.387 31.823 0.030 0.000 1.060 110 V HN 0.196 nan 8.190 nan 0.000 0.446 111 T N 1.240 115.844 114.554 0.083 0.000 2.995 111 T HA -0.088 4.290 4.350 0.047 0.000 0.269 111 T C 0.983 175.774 174.700 0.152 0.000 1.091 111 T CA 1.343 63.528 62.100 0.142 0.000 1.128 111 T CB -0.155 68.811 68.868 0.163 0.000 0.891 111 T HN 0.660 nan 8.240 nan 0.000 0.492 112 N N 1.104 119.896 118.700 0.153 0.000 2.841 112 N HA 0.149 4.917 4.740 0.047 0.000 0.257 112 N C -2.119 173.534 175.510 0.238 0.000 1.396 112 N CA -1.871 51.297 53.050 0.196 0.000 0.823 112 N CB 1.458 40.079 38.487 0.223 0.000 1.162 112 N HN 0.002 nan 8.380 nan 0.000 0.503 113 P HA -0.131 nan 4.420 nan 0.000 0.218 113 P C 0.399 177.852 177.300 0.255 0.000 1.149 113 P CA 1.213 64.457 63.100 0.241 0.000 0.817 113 P CB 0.333 32.153 31.700 0.201 0.000 0.785 114 N N 0.031 118.861 118.700 0.218 0.000 2.106 114 N HA -0.090 4.678 4.740 0.047 0.000 0.188 114 N C 2.231 177.883 175.510 0.235 0.000 1.029 114 N CA 1.088 54.252 53.050 0.190 0.000 0.848 114 N CB -0.621 37.961 38.487 0.158 0.000 1.007 114 N HN 0.170 nan 8.380 nan 0.000 0.423 115 G N 0.563 109.551 108.800 0.313 0.000 2.408 115 G HA2 -0.240 3.748 3.960 0.047 0.000 0.217 115 G HA3 -0.240 3.748 3.960 0.047 0.000 0.217 115 G C 1.229 176.445 174.900 0.527 0.000 1.150 115 G CA 0.135 45.508 45.100 0.455 0.000 0.776 115 G HN 0.211 nan 8.290 nan 0.000 0.542 116 F N 2.504 122.640 119.950 0.308 0.000 2.102 116 F HA 0.073 4.646 4.527 0.076 0.000 0.298 116 F C 2.771 178.772 175.800 0.334 0.000 1.105 116 F CA 1.043 59.231 58.000 0.313 0.000 1.239 116 F CB -0.506 38.615 39.000 0.201 0.000 0.991 116 F HN 0.220 nan 8.300 nan 0.000 0.474 117 A N -0.475 122.477 122.820 0.221 0.000 1.933 117 A HA -0.235 4.114 4.320 0.047 0.000 0.218 117 A C 2.179 179.838 177.584 0.125 0.000 1.175 117 A CA 1.582 53.664 52.037 0.076 0.000 0.628 117 A CB -1.612 17.439 19.000 0.086 0.000 0.814 117 A HN 0.471 nan 8.150 nan 0.000 0.444 118 F N 1.814 121.778 119.950 0.024 0.000 2.234 118 F HA -0.155 4.398 4.527 0.044 0.000 0.299 118 F C 2.718 178.528 175.800 0.017 0.000 1.087 118 F CA 2.148 60.119 58.000 -0.049 0.000 1.340 118 F CB -0.400 38.467 39.000 -0.221 0.000 1.031 118 F HN 0.361 nan 8.300 nan 0.000 0.500 119 T N -3.472 111.205 114.554 0.205 0.000 2.962 119 T HA -0.186 4.192 4.350 0.047 0.000 0.270 119 T C 1.898 176.602 174.700 0.007 0.000 1.088 119 T CA 1.559 63.735 62.100 0.128 0.000 1.127 119 T CB -0.648 68.415 68.868 0.326 0.000 0.883 119 T HN 0.398 nan 8.240 nan 0.000 0.493 120 H N 1.030 120.107 119.070 0.012 0.000 2.497 120 H HA 0.171 4.753 4.556 0.043 0.000 0.282 120 H C 2.675 177.949 175.328 -0.091 0.000 1.003 120 H CA 1.535 57.572 56.048 -0.017 0.000 1.307 120 H CB 0.300 29.950 29.762 -0.186 0.000 1.437 120 H HN 0.646 nan 8.280 nan 0.000 0.544 121 S N -0.846 114.816 115.700 -0.063 0.000 2.497 121 S HA 0.096 4.594 4.470 0.047 0.000 0.221 121 S C 1.446 175.880 174.600 -0.276 0.000 1.037 121 S CA 0.025 58.139 58.200 -0.143 0.000 0.920 121 S CB 0.753 63.877 63.200 -0.126 0.000 0.800 121 S HN 0.341 nan 8.310 nan 0.000 0.505 122 E N 0.147 120.037 120.200 -0.517 0.000 2.879 122 E HA 0.242 4.620 4.350 0.047 0.000 0.206 122 E C -0.642 175.671 176.600 -0.479 0.000 0.969 122 E CA -0.084 55.962 56.400 -0.590 0.000 1.496 122 E CB 0.367 29.525 29.700 -0.903 0.000 1.454 122 E HN 0.306 nan 8.360 nan 0.000 0.750 123 N N 0.948 119.315 118.700 -0.554 0.000 2.576 123 N HA 0.110 4.878 4.740 0.047 0.000 0.269 123 N C 0.144 175.640 175.510 -0.024 0.000 1.058 123 N CA -0.058 52.913 53.050 -0.132 0.000 0.860 123 N CB 1.434 40.038 38.487 0.194 0.000 1.249 123 N HN -0.117 nan 8.380 nan 0.000 0.525 124 R N 3.327 123.761 120.500 -0.109 0.000 2.159 124 R HA 0.111 4.479 4.340 0.047 0.000 0.237 124 R C 0.660 176.844 176.300 -0.193 0.000 1.131 124 R CA 1.528 57.491 56.100 -0.228 0.000 0.982 124 R CB -0.264 29.831 30.300 -0.341 0.000 0.868 124 R HN 0.676 nan 8.270 nan 0.000 0.453 125 L N 0.015 121.202 121.223 -0.059 0.000 2.685 125 L HA 0.199 4.567 4.340 0.047 0.000 0.233 125 L C 0.257 177.131 176.870 0.008 0.000 1.173 125 L CA -0.694 54.100 54.840 -0.077 0.000 0.961 125 L CB -0.182 41.851 42.059 -0.045 0.000 1.217 125 L HN 0.213 nan 8.230 nan 0.000 0.478 126 W N 2.077 123.382 121.300 0.007 0.000 2.210 126 W HA 0.016 4.702 4.660 0.044 0.000 0.330 126 W C 1.012 177.548 176.519 0.028 0.000 1.334 126 W CA 0.249 57.650 57.345 0.094 0.000 1.227 126 W CB 0.843 30.497 29.460 0.323 0.000 1.178 126 W HN 0.222 nan 8.180 nan 0.000 0.560 127 R N 3.223 123.345 120.500 -0.630 0.000 2.310 127 R HA 0.091 4.460 4.340 0.047 0.000 0.199 127 R C 0.398 176.556 176.300 -0.237 0.000 0.891 127 R CA 0.195 56.068 56.100 -0.378 0.000 1.060 127 R CB 0.269 30.285 30.300 -0.473 0.000 1.188 127 R HN 0.329 nan 8.270 nan 0.000 0.607 128 K N 0.776 120.827 120.400 -0.581 0.000 2.362 128 K HA 0.153 4.501 4.320 0.047 0.000 0.245 128 K C 0.419 177.201 176.600 0.303 0.000 1.040 128 K CA 0.034 56.252 56.287 -0.115 0.000 0.961 128 K CB 0.656 33.032 32.500 -0.208 0.000 1.252 128 K HN 0.078 nan 8.250 nan 0.000 0.503 129 T N -1.252 113.460 114.554 0.263 0.000 2.801 129 T HA 0.194 4.572 4.350 0.047 0.000 0.324 129 T C 0.786 175.647 174.700 0.268 0.000 1.088 129 T CA -0.281 61.967 62.100 0.245 0.000 0.975 129 T CB 0.459 69.392 68.868 0.108 0.000 1.316 129 T HN 0.362 nan 8.240 nan 0.000 0.533 130 R N -0.311 120.229 120.500 0.067 0.000 2.596 130 R HA 0.395 4.763 4.340 0.047 0.000 0.369 130 R C -0.023 176.094 176.300 -0.305 0.000 1.042 130 R CA -0.235 55.808 56.100 -0.094 0.000 1.120 130 R CB -0.004 30.252 30.300 -0.074 0.000 1.353 130 R HN 0.671 nan 8.270 nan 0.000 0.564 131 S N -0.498 114.894 115.700 -0.513 0.000 2.576 131 S HA 0.330 4.828 4.470 0.047 0.000 0.276 131 S C 0.030 174.259 174.600 -0.618 0.000 1.339 131 S CA -0.562 56.895 58.200 -1.238 0.000 1.039 131 S CB 1.883 64.520 63.200 -0.938 0.000 0.902 131 S HN -0.090 nan 8.310 nan 0.000 0.516 132 V N 2.064 121.641 119.914 -0.560 0.000 2.667 132 V HA 0.645 4.793 4.120 0.047 0.000 0.308 132 V C 0.001 176.059 176.094 -0.060 0.000 1.048 132 V CA -0.574 61.630 62.300 -0.159 0.000 0.928 132 V CB 2.089 33.898 31.823 -0.023 0.000 1.004 132 V HN 0.965 nan 8.190 nan 0.000 0.444 133 T N 1.438 115.983 114.554 -0.015 0.000 3.011 133 T HA 0.243 4.621 4.350 0.047 0.000 0.303 133 T C 0.980 175.695 174.700 0.024 0.000 0.997 133 T CA 0.171 62.286 62.100 0.024 0.000 1.007 133 T CB 1.665 70.558 68.868 0.041 0.000 1.017 133 T HN 1.002 nan 8.240 nan 0.000 0.443 134 S N 3.094 118.816 115.700 0.037 0.000 2.433 134 S HA -0.271 4.227 4.470 0.047 0.000 0.276 134 S C 1.793 176.403 174.600 0.016 0.000 1.122 134 S CA 2.109 60.327 58.200 0.030 0.000 1.277 134 S CB -1.332 61.890 63.200 0.037 0.000 1.198 134 S HN 1.068 nan 8.310 nan 0.000 0.440 135 S N 1.082 116.792 115.700 0.018 0.000 3.361 135 S HA 0.502 5.000 4.470 0.047 0.000 0.246 135 S C 0.133 174.723 174.600 -0.018 0.000 1.237 135 S CA 0.090 58.294 58.200 0.006 0.000 1.240 135 S CB -1.130 62.080 63.200 0.016 0.000 1.154 135 S HN 0.930 nan 8.310 nan 0.000 0.461 136 S N -0.378 115.308 115.700 -0.022 0.000 2.714 136 S HA 0.307 4.805 4.470 0.047 0.000 0.297 136 S C -0.403 174.177 174.600 -0.032 0.000 0.993 136 S CA -0.745 57.428 58.200 -0.044 0.000 0.844 136 S CB -0.154 62.994 63.200 -0.087 0.000 1.043 136 S HN 0.211 nan 8.310 nan 0.000 0.457 137 L N 2.281 123.486 121.223 -0.031 0.000 2.592 137 L HA 0.402 4.770 4.340 0.047 0.000 0.227 137 L C 0.717 177.578 176.870 -0.016 0.000 1.127 137 L CA 0.505 55.335 54.840 -0.018 0.000 0.884 137 L CB -0.364 41.688 42.059 -0.010 0.000 1.065 137 L HN 0.623 nan 8.230 nan 0.000 0.457 138 c N -0.721 117.860 118.600 -0.031 0.000 2.398 138 c HA 0.633 5.232 4.570 0.047 0.000 0.364 138 c C 0.541 174.629 174.090 -0.003 0.000 1.219 138 c CA -0.842 55.480 56.329 -0.012 0.000 2.312 138 c CB 1.563 44.041 42.510 -0.052 0.000 2.428 138 c HN 0.014 nan 8.230 nan 0.000 0.564 139 V N 2.014 121.969 119.914 0.068 0.000 2.815 139 V HA 0.924 5.072 4.120 0.047 0.000 0.314 139 V C 0.411 176.635 176.094 0.217 0.000 1.064 139 V CA 0.523 62.859 62.300 0.060 0.000 0.952 139 V CB 1.261 33.044 31.823 -0.066 0.000 1.020 139 V HN 1.440 nan 8.190 nan 0.000 0.439 140 G N 2.262 111.138 108.800 0.126 0.000 2.712 140 G HA2 0.081 4.069 3.960 0.047 0.000 0.686 140 G HA3 0.081 4.069 3.960 0.047 0.000 0.686 140 G C -1.226 173.777 174.900 0.173 0.000 1.321 140 G CA -0.333 44.879 45.100 0.186 0.000 0.813 140 G HN 1.007 nan 8.290 nan 0.000 0.599 141 V N 1.461 121.443 119.914 0.113 0.000 2.823 141 V HA 0.547 4.695 4.120 0.047 0.000 0.312 141 V C -0.191 175.938 176.094 0.058 0.000 1.072 141 V CA -0.603 61.739 62.300 0.071 0.000 0.937 141 V CB 1.996 33.787 31.823 -0.053 0.000 1.013 141 V HN 0.964 nan 8.190 nan 0.000 0.430 142 D N 2.848 123.279 120.400 0.052 0.000 2.344 142 D HA 0.250 4.919 4.640 0.047 0.000 0.253 142 D C 1.048 177.465 176.300 0.194 0.000 1.255 142 D CA 0.392 54.473 54.000 0.134 0.000 0.894 142 D CB 1.704 42.575 40.800 0.119 0.000 1.067 142 D HN 0.671 nan 8.370 nan 0.000 0.492 143 A N 4.508 127.463 122.820 0.224 0.000 2.076 143 A HA -0.227 4.121 4.320 0.047 0.000 0.220 143 A C 1.732 179.541 177.584 0.375 0.000 1.160 143 A CA 0.976 53.135 52.037 0.203 0.000 0.653 143 A CB -0.224 18.883 19.000 0.180 0.000 0.801 143 A HN 0.543 nan 8.150 nan 0.000 0.455 144 N N -0.691 118.252 118.700 0.406 0.000 2.327 144 N HA 0.095 4.863 4.740 0.047 0.000 0.231 144 N C 0.713 176.462 175.510 0.398 0.000 1.130 144 N CA 0.056 53.372 53.050 0.444 0.000 0.845 144 N CB 0.051 38.725 38.487 0.312 0.000 1.073 144 N HN 0.209 nan 8.380 nan 0.000 0.496 145 R N -1.047 119.676 120.500 0.370 0.000 2.539 145 R HA 0.214 4.582 4.340 0.047 0.000 0.342 145 R C 0.418 176.904 176.300 0.310 0.000 0.941 145 R CA -0.100 56.164 56.100 0.274 0.000 1.146 145 R CB -0.351 30.052 30.300 0.172 0.000 1.541 145 R HN 0.256 nan 8.270 nan 0.000 0.525 146 N N -0.250 118.656 118.700 0.343 0.000 2.280 146 N HA 0.014 4.782 4.740 0.047 0.000 0.192 146 N C -0.548 175.012 175.510 0.083 0.000 1.109 146 N CA -0.085 53.098 53.050 0.223 0.000 0.855 146 N CB 0.451 38.922 38.487 -0.027 0.000 0.974 146 N HN -0.034 nan 8.380 nan 0.000 0.482 147 W N 1.111 122.456 121.300 0.075 0.000 2.215 147 W HA 0.186 4.873 4.660 0.044 0.000 0.342 147 W C 0.625 177.162 176.519 0.030 0.000 1.237 147 W CA -0.508 56.807 57.345 -0.050 0.000 1.283 147 W CB 0.226 29.665 29.460 -0.036 0.000 1.131 147 W HN -0.059 nan 8.180 nan 0.000 0.606 148 D N 1.661 122.169 120.400 0.180 0.000 2.608 148 D HA 0.372 5.041 4.640 0.047 0.000 0.224 148 D C -0.860 175.595 176.300 0.259 0.000 1.123 148 D CA 0.214 54.326 54.000 0.185 0.000 1.030 148 D CB -0.604 40.288 40.800 0.152 0.000 1.093 148 D HN 0.358 nan 8.370 nan 0.000 0.497 149 A N 1.041 123.934 122.820 0.121 0.000 2.684 149 A HA 0.574 4.922 4.320 0.047 0.000 0.289 149 A C 0.910 178.147 177.584 -0.578 0.000 1.139 149 A CA -0.286 51.627 52.037 -0.206 0.000 0.793 149 A CB 0.529 19.539 19.000 0.017 0.000 1.334 149 A HN 0.442 nan 8.150 nan 0.000 0.408 150 G N 0.983 109.346 108.800 -0.728 0.000 2.225 150 G HA2 -0.226 3.763 3.960 0.047 0.000 0.267 150 G HA3 -0.226 3.763 3.960 0.047 0.000 0.267 150 G C 0.166 174.973 174.900 -0.154 0.000 1.024 150 G CA 0.457 45.240 45.100 -0.529 0.000 0.784 150 G HN 1.766 nan 8.290 nan 0.000 0.507 151 F N 0.686 120.524 119.950 -0.186 0.000 2.629 151 F HA 0.350 4.902 4.527 0.042 0.000 0.377 151 F C 1.632 177.316 175.800 -0.194 0.000 1.101 151 F CA 1.738 59.650 58.000 -0.147 0.000 1.301 151 F CB 0.473 39.398 39.000 -0.125 0.000 1.062 151 F HN 1.125 nan 8.300 nan 0.000 0.583 152 G N 3.674 111.690 108.800 -1.306 0.000 2.212 152 G HA2 -0.323 3.666 3.960 0.047 0.000 0.266 152 G HA3 -0.323 3.666 3.960 0.047 0.000 0.266 152 G C 0.515 175.185 174.900 -0.383 0.000 0.978 152 G CA 0.474 44.940 45.100 -1.057 0.000 0.632 152 G HN 0.718 nan 8.290 nan 0.000 0.537 153 K N 0.544 120.809 120.400 -0.225 0.000 2.155 153 K HA 0.691 5.039 4.320 0.047 0.000 0.237 153 K C 1.061 177.642 176.600 -0.032 0.000 1.040 153 K CA -0.307 55.936 56.287 -0.073 0.000 0.912 153 K CB 0.518 33.016 32.500 -0.004 0.000 1.137 153 K HN 0.643 nan 8.250 nan 0.000 0.498 154 A N 0.253 123.075 122.820 0.004 0.000 2.584 154 A HA 0.292 4.640 4.320 0.047 0.000 0.239 154 A C 1.031 178.630 177.584 0.025 0.000 1.043 154 A CA 1.170 53.214 52.037 0.011 0.000 0.756 154 A CB -1.006 18.004 19.000 0.015 0.000 0.963 154 A HN 0.891 nan 8.150 nan 0.000 0.511 155 G N 0.072 108.875 108.800 0.005 0.000 2.183 155 G HA2 0.399 4.388 3.960 0.047 0.000 0.168 155 G HA3 0.399 4.388 3.960 0.047 0.000 0.168 155 G C 0.097 175.002 174.900 0.009 0.000 1.008 155 G CA 0.347 45.455 45.100 0.012 0.000 0.677 155 G HN 2.423 nan 8.290 nan 0.000 0.498 156 A N -0.733 122.093 122.820 0.010 0.000 2.572 156 A HA 0.911 5.259 4.320 0.047 0.000 0.295 156 A C -0.196 177.400 177.584 0.021 0.000 1.072 156 A CA 0.500 52.556 52.037 0.032 0.000 0.691 156 A CB 1.437 20.488 19.000 0.084 0.000 1.291 156 A HN 1.556 nan 8.150 nan 0.000 0.404 157 S N -0.251 115.421 115.700 -0.045 0.000 2.578 157 S HA 0.499 4.997 4.470 0.047 0.000 0.283 157 S C 1.123 175.594 174.600 -0.216 0.000 1.195 157 S CA 0.244 58.397 58.200 -0.078 0.000 1.050 157 S CB 0.906 64.070 63.200 -0.060 0.000 1.012 157 S HN 1.663 nan 8.310 nan 0.000 0.511 158 S N 1.967 117.598 115.700 -0.116 0.000 2.540 158 S HA 0.162 4.661 4.470 0.047 0.000 0.218 158 S C 0.455 175.030 174.600 -0.043 0.000 0.977 158 S CA -0.068 58.075 58.200 -0.094 0.000 0.918 158 S CB -0.315 62.928 63.200 0.071 0.000 0.806 158 S HN 0.777 nan 8.310 nan 0.000 0.496 159 S N 1.588 117.216 115.700 -0.120 0.000 2.475 159 S HA 0.499 4.998 4.470 0.047 0.000 0.281 159 S C -2.146 172.115 174.600 -0.565 0.000 1.198 159 S CA -1.281 56.767 58.200 -0.253 0.000 1.063 159 S CB 1.352 64.456 63.200 -0.160 0.000 0.972 159 S HN -0.040 nan 8.310 nan 0.000 0.486 160 P HA -0.029 nan 4.420 nan 0.000 0.218 160 P C 0.697 177.673 177.300 -0.539 0.000 1.146 160 P CA 0.871 63.205 63.100 -1.277 0.000 0.813 160 P CB -0.077 31.160 31.700 -0.771 0.000 0.778 161 c N -2.112 116.298 118.600 -0.316 0.000 2.562 161 c HA 0.166 4.764 4.570 0.047 0.000 0.266 161 c C 1.545 175.555 174.090 -0.132 0.000 1.382 161 c CA -0.123 56.110 56.329 -0.160 0.000 1.742 161 c CB -1.533 40.911 42.510 -0.110 0.000 1.812 161 c HN 0.217 nan 8.230 nan 0.000 0.559 162 S N 0.614 116.225 115.700 -0.148 0.000 2.576 162 S HA 0.072 4.570 4.470 0.047 0.000 0.276 162 S C 0.943 175.482 174.600 -0.101 0.000 1.339 162 S CA -0.155 57.983 58.200 -0.103 0.000 1.039 162 S CB 0.580 63.732 63.200 -0.081 0.000 0.902 162 S HN 0.560 nan 8.310 nan 0.000 0.516 163 E N 1.596 121.717 120.200 -0.131 0.000 2.347 163 E HA -0.032 4.346 4.350 0.047 0.000 0.196 163 E C 0.393 176.913 176.600 -0.133 0.000 1.008 163 E CA 0.756 57.043 56.400 -0.188 0.000 0.852 163 E CB 0.169 29.754 29.700 -0.191 0.000 0.783 163 E HN 0.652 nan 8.360 nan 0.000 0.505 164 T N 0.016 114.527 114.554 -0.072 0.000 3.228 164 T HA 0.021 4.399 4.350 0.047 0.000 0.278 164 T C -0.571 174.128 174.700 -0.001 0.000 1.014 164 T CA -0.392 61.687 62.100 -0.034 0.000 0.904 164 T CB -0.147 68.690 68.868 -0.051 0.000 1.110 164 T HN 0.127 nan 8.240 nan 0.000 0.541 165 Y N 4.173 124.383 120.300 -0.150 0.000 2.721 165 Y HA 0.019 4.598 4.550 0.049 0.000 0.329 165 Y C 1.370 177.184 175.900 -0.142 0.000 1.211 165 Y CA -0.786 57.180 58.100 -0.223 0.000 1.512 165 Y CB 0.318 38.669 38.460 -0.181 0.000 1.249 165 Y HN 0.403 nan 8.280 nan 0.000 0.549 166 H N 3.506 122.318 119.070 -0.429 0.000 2.548 166 H HA 0.419 5.002 4.556 0.045 0.000 0.268 166 H C 1.043 176.093 175.328 -0.464 0.000 0.975 166 H CA -0.265 55.545 56.048 -0.397 0.000 1.195 166 H CB -0.408 29.068 29.762 -0.476 0.000 1.397 166 H HN 0.896 nan 8.280 nan 0.000 0.572 167 G N 0.350 108.491 108.800 -1.098 0.000 2.712 167 G HA2 -0.241 3.747 3.960 0.047 0.000 0.683 167 G HA3 -0.241 3.747 3.960 0.047 0.000 0.683 167 G C 0.396 175.264 174.900 -0.053 0.000 1.320 167 G CA -0.210 44.491 45.100 -0.665 0.000 0.847 167 G HN 0.289 nan 8.290 nan 0.000 0.553 168 K N -0.639 119.729 120.400 -0.054 0.000 2.097 168 K HA 0.070 4.418 4.320 0.047 0.000 0.205 168 K C 0.844 177.570 176.600 0.211 0.000 1.050 168 K CA 2.249 58.611 56.287 0.126 0.000 0.938 168 K CB -0.078 32.485 32.500 0.104 0.000 0.718 168 K HN 0.745 nan 8.250 nan 0.000 0.442 169 Y N -3.485 116.791 120.300 -0.041 0.000 2.656 169 Y HA 0.540 5.119 4.550 0.049 0.000 0.334 169 Y C -1.164 174.148 175.900 -0.980 0.000 1.179 169 Y CA -2.031 55.780 58.100 -0.483 0.000 1.050 169 Y CB 0.598 38.890 38.460 -0.279 0.000 1.308 169 Y HN -0.157 nan 8.280 nan 0.000 0.456 170 A N 1.709 123.694 122.820 -1.391 0.000 2.546 170 A HA 0.267 4.615 4.320 0.047 0.000 0.243 170 A C 0.418 177.752 177.584 -0.416 0.000 1.063 170 A CA 0.646 52.084 52.037 -0.999 0.000 0.757 170 A CB -1.215 17.368 19.000 -0.695 0.000 0.991 170 A HN 1.081 nan 8.150 nan 0.000 0.503 171 N N 0.385 118.833 118.700 -0.420 0.000 2.782 171 N HA -0.254 4.514 4.740 0.047 0.000 0.251 171 N C 1.054 176.397 175.510 -0.279 0.000 1.101 171 N CA 0.705 53.528 53.050 -0.378 0.000 0.764 171 N CB -1.412 36.891 38.487 -0.307 0.000 1.122 171 N HN 0.953 nan 8.380 nan 0.000 0.561 172 S N -0.768 114.682 115.700 -0.416 0.000 2.402 172 S HA -0.094 4.404 4.470 0.047 0.000 0.229 172 S C 0.646 175.091 174.600 -0.259 0.000 1.021 172 S CA 0.671 58.568 58.200 -0.506 0.000 0.974 172 S CB 0.231 62.837 63.200 -0.989 0.000 0.800 172 S HN 0.203 nan 8.310 nan 0.000 0.484 173 E N 1.560 121.613 120.200 -0.245 0.000 2.259 173 E HA 0.205 4.583 4.350 0.047 0.000 0.281 173 E C 0.948 177.470 176.600 -0.129 0.000 1.037 173 E CA -0.160 56.151 56.400 -0.148 0.000 0.854 173 E CB 1.620 31.239 29.700 -0.136 0.000 1.051 173 E HN 0.100 nan 8.360 nan 0.000 0.409 174 V N 3.743 123.634 119.914 -0.038 0.000 2.594 174 V HA -0.292 3.856 4.120 0.047 0.000 0.253 174 V C 1.362 177.426 176.094 -0.050 0.000 1.069 174 V CA 2.043 64.325 62.300 -0.030 0.000 1.082 174 V CB -0.027 31.813 31.823 0.029 0.000 0.680 174 V HN 0.538 nan 8.190 nan 0.000 0.469 175 E N -0.262 119.920 120.200 -0.030 0.000 2.153 175 E HA -0.134 4.244 4.350 0.047 0.000 0.194 175 E C 2.056 178.599 176.600 -0.095 0.000 0.988 175 E CA 1.545 57.940 56.400 -0.010 0.000 0.811 175 E CB -0.274 29.455 29.700 0.049 0.000 0.746 175 E HN 0.557 nan 8.360 nan 0.000 0.466 176 V N 0.589 120.349 119.914 -0.256 0.000 2.379 176 V HA -0.146 4.002 4.120 0.047 0.000 0.243 176 V C 2.204 177.923 176.094 -0.625 0.000 1.035 176 V CA 1.375 63.308 62.300 -0.612 0.000 1.035 176 V CB -0.307 30.960 31.823 -0.928 0.000 0.673 176 V HN 0.149 nan 8.190 nan 0.000 0.457 177 K N 0.186 120.334 120.400 -0.419 0.000 2.147 177 K HA -0.164 4.184 4.320 0.047 0.000 0.205 177 K C 2.366 178.849 176.600 -0.196 0.000 1.049 177 K CA 1.611 57.708 56.287 -0.316 0.000 0.936 177 K CB -0.151 32.234 32.500 -0.191 0.000 0.722 177 K HN 0.420 nan 8.250 nan 0.000 0.446 178 S N 1.031 116.657 115.700 -0.124 0.000 2.383 178 S HA -0.131 4.368 4.470 0.047 0.000 0.229 178 S C 1.832 176.428 174.600 -0.006 0.000 1.030 178 S CA 1.237 59.421 58.200 -0.027 0.000 1.002 178 S CB -0.168 63.035 63.200 0.006 0.000 0.829 178 S HN 0.276 nan 8.310 nan 0.000 0.467 179 I N 0.762 121.286 120.570 -0.076 0.000 2.233 179 I HA -0.105 4.094 4.170 0.047 0.000 0.243 179 I C 2.178 178.215 176.117 -0.133 0.000 1.093 179 I CA 0.711 61.948 61.300 -0.105 0.000 1.380 179 I CB -0.496 37.498 38.000 -0.009 0.000 1.067 179 I HN 0.129 nan 8.210 nan 0.000 0.413 180 V N 1.187 120.932 119.914 -0.282 0.000 2.282 180 V HA -0.326 3.822 4.120 0.047 0.000 0.249 180 V C 2.110 178.205 176.094 0.003 0.000 1.057 180 V CA 2.150 64.268 62.300 -0.302 0.000 1.032 180 V CB -0.717 30.772 31.823 -0.556 0.000 0.645 180 V HN 0.420 nan 8.190 nan 0.000 0.447 181 D N -0.717 119.682 120.400 -0.000 0.000 2.117 181 D HA -0.182 4.487 4.640 0.047 0.000 0.197 181 D C 1.902 178.284 176.300 0.137 0.000 0.987 181 D CA 1.368 55.412 54.000 0.072 0.000 0.829 181 D CB -0.366 40.471 40.800 0.061 0.000 0.961 181 D HN 0.473 nan 8.370 nan 0.000 0.460 182 F N 1.339 121.300 119.950 0.018 0.000 2.146 182 F HA -0.181 4.377 4.527 0.052 0.000 0.298 182 F C 2.221 178.082 175.800 0.102 0.000 1.096 182 F CA 0.923 58.961 58.000 0.063 0.000 1.275 182 F CB -0.079 38.951 39.000 0.050 0.000 1.008 182 F HN -0.231 nan 8.300 nan 0.000 0.480 183 V N 0.476 120.487 119.914 0.162 0.000 2.358 183 V HA -0.285 3.863 4.120 0.047 0.000 0.246 183 V C 2.375 178.603 176.094 0.224 0.000 1.047 183 V CA 2.041 64.415 62.300 0.124 0.000 1.035 183 V CB -0.624 31.233 31.823 0.057 0.000 0.658 183 V HN 0.248 nan 8.190 nan 0.000 0.452 184 K N 0.019 120.542 120.400 0.205 0.000 2.026 184 K HA -0.163 4.185 4.320 0.047 0.000 0.208 184 K C 2.112 178.769 176.600 0.094 0.000 1.048 184 K CA 1.598 57.982 56.287 0.162 0.000 0.929 184 K CB -0.274 32.325 32.500 0.165 0.000 0.713 184 K HN 0.403 nan 8.250 nan 0.000 0.439 185 N N 0.430 119.158 118.700 0.046 0.000 2.120 185 N HA -0.186 4.582 4.740 0.047 0.000 0.188 185 N C 1.712 177.198 175.510 -0.040 0.000 1.024 185 N CA 1.331 54.373 53.050 -0.014 0.000 0.852 185 N CB -0.530 37.923 38.487 -0.056 0.000 1.003 185 N HN 0.338 nan 8.380 nan 0.000 0.424 186 H N -0.333 118.640 119.070 -0.162 0.000 2.290 186 H HA -0.030 4.560 4.556 0.057 0.000 0.298 186 H C 1.322 176.618 175.328 -0.052 0.000 1.087 186 H CA 2.268 58.218 56.048 -0.162 0.000 1.291 186 H CB -0.489 29.180 29.762 -0.155 0.000 1.369 186 H HN 0.324 nan 8.280 nan 0.000 0.492 187 G N -0.142 108.786 108.800 0.214 0.000 2.186 187 G HA2 -0.379 3.609 3.960 0.047 0.000 0.266 187 G HA3 -0.379 3.609 3.960 0.047 0.000 0.266 187 G C 0.694 175.692 174.900 0.163 0.000 0.982 187 G CA 0.868 46.054 45.100 0.143 0.000 0.670 187 G HN 0.601 nan 8.290 nan 0.000 0.533 188 N N -0.730 118.166 118.700 0.327 0.000 2.451 188 N HA 0.367 5.135 4.740 0.047 0.000 0.271 188 N C -0.367 175.254 175.510 0.184 0.000 1.410 188 N CA -0.592 52.583 53.050 0.207 0.000 0.884 188 N CB 0.076 38.592 38.487 0.049 0.000 1.332 188 N HN 0.156 nan 8.380 nan 0.000 0.498 189 F N 0.751 120.852 119.950 0.250 0.000 2.412 189 F HA 0.323 4.888 4.527 0.062 0.000 0.348 189 F C 1.674 177.603 175.800 0.216 0.000 1.102 189 F CA -0.145 57.981 58.000 0.209 0.000 1.196 189 F CB 1.343 40.465 39.000 0.204 0.000 1.144 189 F HN -0.136 nan 8.300 nan 0.000 0.541 190 K N 2.055 122.702 120.400 0.412 0.000 2.370 190 K HA 0.417 4.765 4.320 0.047 0.000 0.194 190 K C -0.067 176.828 176.600 0.492 0.000 1.070 190 K CA 0.267 56.777 56.287 0.373 0.000 0.998 190 K CB 0.747 33.428 32.500 0.302 0.000 0.911 190 K HN 0.514 nan 8.250 nan 0.000 0.533 191 A N 0.814 123.962 122.820 0.547 0.000 2.475 191 A HA 0.713 5.062 4.320 0.047 0.000 0.301 191 A C -1.816 176.161 177.584 0.655 0.000 1.059 191 A CA -0.571 51.818 52.037 0.587 0.000 0.710 191 A CB 1.212 20.515 19.000 0.504 0.000 1.288 191 A HN 0.105 nan 8.150 nan 0.000 0.408 192 F N 2.450 122.672 119.950 0.454 0.000 2.659 192 F HA 0.627 5.225 4.527 0.118 0.000 0.342 192 F C -1.886 174.199 175.800 0.475 0.000 1.168 192 F CA -0.727 57.546 58.000 0.456 0.000 1.003 192 F CB 1.333 40.496 39.000 0.271 0.000 1.267 192 F HN 0.345 nan 8.300 nan 0.000 0.463 193 L N 4.503 125.953 121.223 0.379 0.000 2.305 193 L HA 0.516 4.884 4.340 0.047 0.000 0.284 193 L C -0.174 176.882 176.870 0.310 0.000 1.013 193 L CA -0.524 54.581 54.840 0.440 0.000 0.819 193 L CB 1.615 43.952 42.059 0.464 0.000 1.227 193 L HN 0.521 nan 8.230 nan 0.000 0.417 194 S N 4.414 120.366 115.700 0.420 0.000 2.449 194 S HA 0.737 5.236 4.470 0.047 0.000 0.310 194 S C -0.452 174.408 174.600 0.432 0.000 1.096 194 S CA -0.498 57.920 58.200 0.363 0.000 1.095 194 S CB 0.404 63.865 63.200 0.434 0.000 1.007 194 S HN 0.418 nan 8.310 nan 0.000 0.474 195 I N 5.856 126.588 120.570 0.270 0.000 2.377 195 I HA 0.491 4.689 4.170 0.047 0.000 0.293 195 I C 0.374 176.562 176.117 0.120 0.000 0.987 195 I CA -0.608 60.870 61.300 0.296 0.000 1.185 195 I CB 1.142 39.258 38.000 0.192 0.000 1.341 195 I HN 0.642 nan 8.210 nan 0.000 0.455 196 H N 3.074 122.313 119.070 0.281 0.000 2.960 196 H HA 0.672 5.305 4.556 0.128 0.000 0.303 196 H C -0.801 174.705 175.328 0.297 0.000 1.412 196 H CA -0.809 55.409 56.048 0.282 0.000 1.227 196 H CB 2.351 32.283 29.762 0.283 0.000 1.912 196 H HN 0.590 nan 8.280 nan 0.000 0.583 197 S N -0.081 115.909 115.700 0.482 0.000 2.547 197 S HA 0.508 5.006 4.470 0.047 0.000 0.270 197 S C -1.598 173.259 174.600 0.428 0.000 1.150 197 S CA -0.889 57.563 58.200 0.420 0.000 0.850 197 S CB 1.720 65.182 63.200 0.437 0.000 1.118 197 S HN 0.639 nan 8.310 nan 0.000 0.461 198 Y N -0.860 119.538 120.300 0.163 0.000 2.662 198 Y HA 0.937 5.514 4.550 0.045 0.000 0.335 198 Y C 0.754 176.646 175.900 -0.013 0.000 1.066 198 Y CA -0.742 57.384 58.100 0.043 0.000 1.116 198 Y CB 1.338 39.747 38.460 -0.085 0.000 1.308 198 Y HN 0.785 nan 8.280 nan 0.000 0.502 199 S N -1.646 114.096 115.700 0.069 0.000 4.147 199 S HA -0.131 4.367 4.470 0.047 0.000 0.104 199 S C -0.557 173.948 174.600 -0.159 0.000 0.835 199 S CA 0.101 58.266 58.200 -0.059 0.000 1.039 199 S CB -0.878 62.217 63.200 -0.175 0.000 0.602 199 S HN 0.805 nan 8.310 nan 0.000 0.742 200 Q N 0.504 120.131 119.800 -0.288 0.000 2.451 200 Q HA -0.158 4.210 4.340 0.047 0.000 0.334 200 Q C -1.107 174.390 176.000 -0.838 0.000 1.462 200 Q CA 0.950 56.187 55.803 -0.945 0.000 0.876 200 Q CB -1.397 26.904 28.738 -0.730 0.000 1.125 200 Q HN 0.637 nan 8.270 nan 0.000 0.358 201 L N 0.435 121.433 121.223 -0.374 0.000 2.393 201 L HA 0.733 5.102 4.340 0.047 0.000 0.260 201 L C -0.517 176.491 176.870 0.230 0.000 1.002 201 L CA -0.922 53.914 54.840 -0.006 0.000 0.818 201 L CB 1.936 43.962 42.059 -0.056 0.000 1.369 201 L HN 0.225 nan 8.230 nan 0.000 0.412 202 L N 3.099 124.444 121.223 0.203 0.000 2.342 202 L HA 0.551 4.919 4.340 0.047 0.000 0.276 202 L C -1.573 175.347 176.870 0.083 0.000 0.997 202 L CA -0.624 54.222 54.840 0.011 0.000 0.838 202 L CB 1.495 43.501 42.059 -0.088 0.000 1.224 202 L HN 0.405 nan 8.230 nan 0.000 0.416 203 L N 5.072 126.332 121.223 0.062 0.000 2.330 203 L HA 0.608 4.977 4.340 0.047 0.000 0.271 203 L C -0.485 176.462 176.870 0.129 0.000 1.013 203 L CA -0.548 54.294 54.840 0.002 0.000 0.816 203 L CB 1.628 43.642 42.059 -0.075 0.000 1.287 203 L HN 0.428 nan 8.230 nan 0.000 0.435 204 Y N -0.609 119.687 120.300 -0.007 0.000 2.634 204 Y HA 0.849 5.424 4.550 0.042 0.000 0.340 204 Y C -2.798 172.950 175.900 -0.253 0.000 1.058 204 Y CA -3.476 54.498 58.100 -0.210 0.000 1.081 204 Y CB 0.267 38.530 38.460 -0.328 0.000 1.295 204 Y HN 0.385 nan 8.280 nan 0.000 0.487 205 P HA 0.085 nan 4.420 nan 0.000 0.268 205 P C -1.349 175.740 177.300 -0.353 0.000 1.208 205 P CA 0.526 63.410 63.100 -0.359 0.000 0.777 205 P CB 0.308 31.526 31.700 -0.803 0.000 0.875 206 Y N -0.725 119.470 120.300 -0.176 0.000 2.631 206 Y HA 0.576 5.153 4.550 0.045 0.000 0.328 206 Y C 1.701 177.518 175.900 -0.139 0.000 1.118 206 Y CA -0.107 57.892 58.100 -0.168 0.000 1.206 206 Y CB 0.908 39.176 38.460 -0.320 0.000 1.337 206 Y HN 0.408 nan 8.280 nan 0.000 0.515 207 G N -0.961 107.934 108.800 0.158 0.000 2.747 207 G HA2 -0.108 3.880 3.960 0.047 0.000 0.202 207 G HA3 -0.108 3.880 3.960 0.047 0.000 0.202 207 G C 0.906 175.878 174.900 0.119 0.000 1.090 207 G CA 0.230 45.392 45.100 0.103 0.000 0.779 207 G HN 0.732 nan 8.290 nan 0.000 0.535 208 Y N 0.625 120.961 120.300 0.059 0.000 2.544 208 Y HA 0.459 5.035 4.550 0.043 0.000 0.286 208 Y C 0.662 176.541 175.900 -0.034 0.000 1.141 208 Y CA 0.406 58.510 58.100 0.006 0.000 1.299 208 Y CB -0.106 38.346 38.460 -0.014 0.000 1.030 208 Y HN 0.029 nan 8.280 nan 0.000 0.543 209 T N -0.254 113.966 114.554 -0.557 0.000 2.900 209 T HA 0.285 4.663 4.350 0.047 0.000 0.303 209 T C 0.717 175.290 174.700 -0.213 0.000 1.142 209 T CA -0.049 61.798 62.100 -0.423 0.000 1.007 209 T CB 1.503 69.948 68.868 -0.706 0.000 1.156 209 T HN 0.259 nan 8.240 nan 0.000 0.490 210 T N 0.530 115.015 114.554 -0.116 0.000 3.113 210 T HA 0.125 4.504 4.350 0.047 0.000 0.256 210 T C 0.829 175.511 174.700 -0.030 0.000 1.131 210 T CA 0.156 62.222 62.100 -0.055 0.000 1.074 210 T CB -0.154 68.692 68.868 -0.035 0.000 0.944 210 T HN 0.562 nan 8.240 nan 0.000 0.516 211 Q N 2.369 122.143 119.800 -0.044 0.000 2.300 211 Q HA 0.222 4.590 4.340 0.047 0.000 0.280 211 Q C -0.602 175.452 176.000 0.089 0.000 1.033 211 Q CA 0.147 55.959 55.803 0.014 0.000 0.903 211 Q CB 0.372 29.105 28.738 -0.007 0.000 1.195 211 Q HN 0.301 nan 8.270 nan 0.000 0.386 212 S N 4.565 120.299 115.700 0.056 0.000 2.545 212 S HA 0.365 4.864 4.470 0.047 0.000 0.275 212 S C 0.169 174.779 174.600 0.018 0.000 1.299 212 S CA -0.655 57.562 58.200 0.029 0.000 1.048 212 S CB 0.032 63.241 63.200 0.016 0.000 0.938 212 S HN 0.665 nan 8.310 nan 0.000 0.496 213 I N 0.996 121.496 120.570 -0.116 0.000 2.836 213 I HA 0.256 4.454 4.170 0.047 0.000 0.285 213 I C -2.004 174.079 176.117 -0.058 0.000 1.174 213 I CA -1.729 59.458 61.300 -0.188 0.000 1.405 213 I CB 0.002 37.610 38.000 -0.653 0.000 1.385 213 I HN 0.350 nan 8.210 nan 0.000 0.594 214 P HA -0.096 nan 4.420 nan 0.000 0.220 214 P C 0.258 177.560 177.300 0.002 0.000 1.148 214 P CA 1.264 64.386 63.100 0.038 0.000 0.803 214 P CB 0.057 31.798 31.700 0.068 0.000 0.782 215 D N -1.008 119.385 120.400 -0.011 0.000 2.460 215 D HA 0.013 4.681 4.640 0.047 0.000 0.229 215 D C 1.456 177.659 176.300 -0.161 0.000 1.170 215 D CA -0.014 53.949 54.000 -0.062 0.000 0.827 215 D CB 0.129 40.906 40.800 -0.039 0.000 0.973 215 D HN 0.247 nan 8.370 nan 0.000 0.496 216 K N 0.901 121.204 120.400 -0.162 0.000 2.044 216 K HA -0.159 4.189 4.320 0.047 0.000 0.210 216 K C 1.605 178.096 176.600 -0.182 0.000 1.049 216 K CA 1.356 57.520 56.287 -0.205 0.000 0.927 216 K CB 0.141 32.593 32.500 -0.079 0.000 0.713 216 K HN -0.091 nan 8.250 nan 0.000 0.443 217 T N 0.816 115.318 114.554 -0.088 0.000 2.720 217 T HA -0.189 4.189 4.350 0.047 0.000 0.268 217 T C 1.693 176.357 174.700 -0.059 0.000 1.037 217 T CA 1.770 63.840 62.100 -0.050 0.000 1.144 217 T CB -0.184 68.674 68.868 -0.016 0.000 0.864 217 T HN 0.458 nan 8.240 nan 0.000 0.444 218 E N 0.182 120.351 120.200 -0.052 0.000 2.046 218 E HA -0.096 4.282 4.350 0.047 0.000 0.190 218 E C 2.060 178.627 176.600 -0.054 0.000 0.982 218 E CA 0.714 57.111 56.400 -0.006 0.000 0.800 218 E CB -0.084 29.665 29.700 0.081 0.000 0.756 218 E HN 0.203 nan 8.360 nan 0.000 0.449 219 L N 2.068 123.199 121.223 -0.153 0.000 2.083 219 L HA -0.178 4.190 4.340 0.047 0.000 0.209 219 L C 2.257 178.967 176.870 -0.267 0.000 1.083 219 L CA 1.499 56.221 54.840 -0.196 0.000 0.752 219 L CB -0.970 40.745 42.059 -0.574 0.000 0.899 219 L HN 0.294 nan 8.230 nan 0.000 0.433 220 N N -0.566 117.907 118.700 -0.377 0.000 2.166 220 N HA -0.247 4.522 4.740 0.047 0.000 0.186 220 N C 1.901 177.383 175.510 -0.047 0.000 1.019 220 N CA 1.176 54.162 53.050 -0.106 0.000 0.856 220 N CB 0.215 38.723 38.487 0.036 0.000 0.993 220 N HN 0.337 nan 8.380 nan 0.000 0.426 221 Q N 0.712 120.461 119.800 -0.085 0.000 2.123 221 Q HA 0.025 4.393 4.340 0.047 0.000 0.199 221 Q C 2.002 177.883 176.000 -0.198 0.000 0.966 221 Q CA 0.986 56.722 55.803 -0.111 0.000 0.845 221 Q CB -0.201 28.495 28.738 -0.071 0.000 0.907 221 Q HN 0.162 nan 8.270 nan 0.000 0.439 222 V N 0.666 120.451 119.914 -0.215 0.000 2.343 222 V HA -0.239 3.910 4.120 0.047 0.000 0.247 222 V C 2.256 178.149 176.094 -0.336 0.000 1.051 222 V CA 1.745 63.858 62.300 -0.312 0.000 1.036 222 V CB -1.209 30.467 31.823 -0.244 0.000 0.654 222 V HN 0.493 nan 8.190 nan 0.000 0.451 223 A N -0.252 122.405 122.820 -0.273 0.000 1.902 223 A HA -0.256 4.093 4.320 0.047 0.000 0.217 223 A C 2.338 179.553 177.584 -0.616 0.000 1.181 223 A CA 2.121 53.940 52.037 -0.363 0.000 0.623 223 A CB -0.478 18.520 19.000 -0.003 0.000 0.818 223 A HN 0.527 nan 8.150 nan 0.000 0.443 224 K N -0.156 119.801 120.400 -0.739 0.000 2.063 224 K HA -0.131 4.218 4.320 0.047 0.000 0.208 224 K C 2.198 178.566 176.600 -0.386 0.000 1.048 224 K CA 1.717 57.538 56.287 -0.777 0.000 0.928 224 K CB -0.198 32.051 32.500 -0.419 0.000 0.713 224 K HN 0.423 nan 8.250 nan 0.000 0.442 225 S N 0.406 115.931 115.700 -0.292 0.000 2.368 225 S HA -0.108 4.391 4.470 0.047 0.000 0.224 225 S C 1.999 176.478 174.600 -0.202 0.000 1.029 225 S CA 1.096 59.173 58.200 -0.205 0.000 0.988 225 S CB -0.222 62.868 63.200 -0.183 0.000 0.838 225 S HN 0.527 nan 8.310 nan 0.000 0.462 226 A N 1.067 123.738 122.820 -0.248 0.000 1.902 226 A HA -0.041 4.307 4.320 0.047 0.000 0.217 226 A C 2.315 179.800 177.584 -0.166 0.000 1.181 226 A CA 1.412 53.327 52.037 -0.203 0.000 0.623 226 A CB -0.861 17.995 19.000 -0.239 0.000 0.818 226 A HN 0.342 nan 8.150 nan 0.000 0.443 227 V N -0.249 119.550 119.914 -0.193 0.000 2.407 227 V HA -0.226 3.922 4.120 0.047 0.000 0.248 227 V C 3.018 179.068 176.094 -0.074 0.000 1.055 227 V CA 1.861 64.091 62.300 -0.117 0.000 1.049 227 V CB -1.062 30.736 31.823 -0.041 0.000 0.662 227 V HN 0.617 nan 8.190 nan 0.000 0.455 228 A N -0.146 122.621 122.820 -0.087 0.000 1.930 228 A HA -0.049 4.300 4.320 0.047 0.000 0.217 228 A C 2.415 179.961 177.584 -0.063 0.000 1.175 228 A CA 1.869 53.875 52.037 -0.053 0.000 0.627 228 A CB -0.671 18.294 19.000 -0.059 0.000 0.815 228 A HN 0.544 nan 8.150 nan 0.000 0.443 229 A N -0.267 122.497 122.820 -0.093 0.000 1.877 229 A HA -0.058 4.290 4.320 0.047 0.000 0.216 229 A C 2.215 179.741 177.584 -0.096 0.000 1.186 229 A CA 1.490 53.467 52.037 -0.099 0.000 0.620 229 A CB -0.669 18.254 19.000 -0.128 0.000 0.822 229 A HN 0.603 nan 8.150 nan 0.000 0.443 230 L N -0.507 120.652 121.223 -0.107 0.000 2.046 230 L HA -0.190 4.178 4.340 0.047 0.000 0.208 230 L C 2.522 179.359 176.870 -0.055 0.000 1.077 230 L CA 2.291 57.066 54.840 -0.108 0.000 0.747 230 L CB -0.254 41.678 42.059 -0.211 0.000 0.896 230 L HN 0.478 nan 8.230 nan 0.000 0.432 231 K N -0.435 119.949 120.400 -0.028 0.000 2.211 231 K HA -0.167 4.181 4.320 0.047 0.000 0.203 231 K C 2.142 178.744 176.600 0.002 0.000 1.050 231 K CA 1.326 57.630 56.287 0.028 0.000 0.945 231 K CB -0.073 32.458 32.500 0.052 0.000 0.732 231 K HN 0.536 nan 8.250 nan 0.000 0.451 232 S N 0.541 116.220 115.700 -0.035 0.000 2.469 232 S HA -0.154 4.345 4.470 0.047 0.000 0.238 232 S C 1.855 176.395 174.600 -0.102 0.000 0.998 232 S CA 0.742 58.910 58.200 -0.053 0.000 0.957 232 S CB -0.274 62.890 63.200 -0.060 0.000 0.764 232 S HN 0.374 nan 8.310 nan 0.000 0.514 233 L N -1.225 119.902 121.223 -0.160 0.000 2.071 233 L HA 0.150 4.519 4.340 0.047 0.000 0.201 233 L C 1.477 178.051 176.870 -0.494 0.000 1.076 233 L CA 1.235 55.843 54.840 -0.387 0.000 0.755 233 L CB 0.014 41.771 42.059 -0.503 0.000 0.915 233 L HN 0.338 nan 8.230 nan 0.000 0.445 234 Y N -1.232 119.085 120.300 0.027 0.000 2.527 234 Y HA 0.368 4.944 4.550 0.044 0.000 0.247 234 Y C 1.244 177.169 175.900 0.042 0.000 1.138 234 Y CA 0.083 58.202 58.100 0.031 0.000 1.228 234 Y CB 0.724 39.202 38.460 0.031 0.000 1.252 234 Y HN 0.243 nan 8.280 nan 0.000 0.531 235 G N 0.513 109.400 108.800 0.144 0.000 2.143 235 G HA2 -0.283 3.706 3.960 0.047 0.000 0.249 235 G HA3 -0.283 3.706 3.960 0.047 0.000 0.249 235 G C 0.170 175.158 174.900 0.147 0.000 0.981 235 G CA 0.335 45.507 45.100 0.120 0.000 0.665 235 G HN 0.227 nan 8.290 nan 0.000 0.528 236 T N 1.777 116.445 114.554 0.191 0.000 2.853 236 T HA 0.437 4.815 4.350 0.047 0.000 0.298 236 T C 0.686 175.547 174.700 0.268 0.000 0.978 236 T CA 0.776 63.015 62.100 0.232 0.000 1.152 236 T CB 1.103 70.152 68.868 0.301 0.000 0.914 236 T HN 0.296 nan 8.240 nan 0.000 0.539 237 S N 3.001 118.843 115.700 0.235 0.000 2.475 237 S HA 0.443 4.941 4.470 0.047 0.000 0.281 237 S C -0.817 173.963 174.600 0.300 0.000 1.198 237 S CA -0.565 57.776 58.200 0.235 0.000 1.063 237 S CB 0.188 63.470 63.200 0.136 0.000 0.972 237 S HN 0.519 nan 8.310 nan 0.000 0.486 238 Y N 1.760 122.128 120.300 0.112 0.000 2.468 238 Y HA 0.502 5.073 4.550 0.035 0.000 0.342 238 Y C 0.292 176.273 175.900 0.136 0.000 1.021 238 Y CA -0.976 57.200 58.100 0.126 0.000 1.079 238 Y CB 1.373 39.923 38.460 0.150 0.000 1.226 238 Y HN 0.459 nan 8.280 nan 0.000 0.460 239 K N 2.022 122.535 120.400 0.188 0.000 2.185 239 K HA 0.598 4.946 4.320 0.047 0.000 0.240 239 K C -1.644 175.066 176.600 0.183 0.000 0.983 239 K CA -0.673 55.673 56.287 0.098 0.000 0.873 239 K CB 1.606 34.082 32.500 -0.041 0.000 1.118 239 K HN 0.544 nan 8.250 nan 0.000 0.441 240 Y N -2.452 117.869 120.300 0.035 0.000 2.597 240 Y HA 0.827 5.404 4.550 0.044 0.000 0.340 240 Y C -0.171 175.714 175.900 -0.026 0.000 1.097 240 Y CA -1.076 57.041 58.100 0.027 0.000 1.037 240 Y CB 1.617 40.132 38.460 0.092 0.000 1.305 240 Y HN 0.711 nan 8.280 nan 0.000 0.463 241 G N 0.367 109.138 108.800 -0.048 0.000 2.356 241 G HA2 0.421 4.410 3.960 0.047 0.000 0.288 241 G HA3 0.421 4.410 3.960 0.047 0.000 0.288 241 G C -1.296 172.980 174.900 -1.039 0.000 1.302 241 G CA -0.588 44.273 45.100 -0.398 0.000 0.887 241 G HN 1.358 nan 8.290 nan 0.000 0.521 242 S N -0.745 114.350 115.700 -1.008 0.000 2.585 242 S HA 0.457 4.955 4.470 0.047 0.000 0.273 242 S C 1.697 176.043 174.600 -0.423 0.000 1.339 242 S CA 0.115 57.834 58.200 -0.801 0.000 1.028 242 S CB 0.968 63.937 63.200 -0.385 0.000 0.906 242 S HN 0.710 nan 8.310 nan 0.000 0.528 243 I N 1.491 121.881 120.570 -0.300 0.000 2.091 243 I HA -0.202 3.996 4.170 0.047 0.000 0.239 243 I C 2.435 178.442 176.117 -0.183 0.000 1.061 243 I CA 1.740 62.915 61.300 -0.208 0.000 1.317 243 I CB -0.386 37.547 38.000 -0.112 0.000 1.031 243 I HN 0.740 nan 8.210 nan 0.000 0.401 244 I N 0.109 120.610 120.570 -0.116 0.000 2.361 244 I HA -0.291 3.908 4.170 0.047 0.000 0.251 244 I C 2.177 178.243 176.117 -0.085 0.000 1.133 244 I CA 1.547 62.806 61.300 -0.067 0.000 1.413 244 I CB -0.023 37.958 38.000 -0.033 0.000 1.073 244 I HN 0.251 nan 8.210 nan 0.000 0.424 245 T N -0.588 113.892 114.554 -0.123 0.000 3.054 245 T HA -0.018 4.360 4.350 0.047 0.000 0.259 245 T C 1.601 176.218 174.700 -0.139 0.000 1.092 245 T CA 1.459 63.490 62.100 -0.115 0.000 1.121 245 T CB 0.086 68.882 68.868 -0.119 0.000 0.912 245 T HN 0.385 nan 8.240 nan 0.000 0.489 246 T N 1.692 116.135 114.554 -0.185 0.000 2.983 246 T HA 0.259 4.637 4.350 0.047 0.000 0.250 246 T C 1.903 176.478 174.700 -0.209 0.000 1.037 246 T CA 0.528 62.511 62.100 -0.194 0.000 1.142 246 T CB 0.047 68.782 68.868 -0.221 0.000 0.876 246 T HN 0.497 nan 8.240 nan 0.000 0.455 247 I N -1.732 118.661 120.570 -0.296 0.000 3.744 247 I HA 0.456 4.655 4.170 0.047 0.000 0.240 247 I C 0.017 175.926 176.117 -0.347 0.000 1.096 247 I CA -0.540 60.486 61.300 -0.456 0.000 1.558 247 I CB 0.483 37.972 38.000 -0.852 0.000 1.531 247 I HN 0.229 nan 8.210 nan 0.000 0.459 248 Y N -0.300 119.970 120.300 -0.050 0.000 2.851 248 Y HA 0.383 4.961 4.550 0.046 0.000 0.359 248 Y C -0.877 175.009 175.900 -0.024 0.000 1.231 248 Y CA -1.864 56.215 58.100 -0.036 0.000 1.106 248 Y CB -0.007 38.435 38.460 -0.031 0.000 1.409 248 Y HN 0.213 nan 8.280 nan 0.000 0.454 249 Q N 1.423 121.393 119.800 0.283 0.000 2.289 249 Q HA 0.608 4.976 4.340 0.047 0.000 0.273 249 Q C -0.981 175.172 176.000 0.256 0.000 1.029 249 Q CA 0.358 56.271 55.803 0.183 0.000 0.896 249 Q CB 0.508 29.303 28.738 0.095 0.000 1.182 249 Q HN 0.921 nan 8.270 nan 0.000 0.385 250 A N 3.278 126.236 122.820 0.230 0.000 2.402 250 A HA 0.528 4.876 4.320 0.047 0.000 0.291 250 A C -0.861 176.841 177.584 0.197 0.000 1.051 250 A CA -0.637 51.536 52.037 0.227 0.000 0.716 250 A CB 1.498 20.680 19.000 0.302 0.000 1.223 250 A HN 0.759 nan 8.150 nan 0.000 0.425 251 S N 1.151 116.943 115.700 0.152 0.000 2.608 251 S HA 0.721 5.219 4.470 0.047 0.000 0.291 251 S C 0.856 175.531 174.600 0.125 0.000 1.146 251 S CA 0.143 58.428 58.200 0.140 0.000 1.043 251 S CB 1.416 64.644 63.200 0.046 0.000 1.037 251 S HN 2.612 nan 8.310 nan 0.000 0.520 252 G N 0.688 109.570 108.800 0.137 0.000 2.147 252 G HA2 -0.051 3.937 3.960 0.047 0.000 0.244 252 G HA3 -0.051 3.937 3.960 0.047 0.000 0.244 252 G C 0.435 175.531 174.900 0.328 0.000 1.005 252 G CA -0.206 45.045 45.100 0.252 0.000 0.713 252 G HN 1.354 nan 8.290 nan 0.000 0.515 253 G N -0.252 108.679 108.800 0.217 0.000 2.444 253 G HA2 0.610 4.598 3.960 0.047 0.000 0.268 253 G HA3 0.610 4.598 3.960 0.047 0.000 0.268 253 G C 1.241 176.039 174.900 -0.169 0.000 1.203 253 G CA 0.796 45.950 45.100 0.089 0.000 0.835 253 G HN 1.289 nan 8.290 nan 0.000 0.543 254 S N 1.961 117.268 115.700 -0.656 0.000 2.359 254 S HA -0.200 4.298 4.470 0.047 0.000 0.224 254 S C 2.220 176.531 174.600 -0.482 0.000 1.035 254 S CA 1.312 58.766 58.200 -1.244 0.000 1.018 254 S CB -0.330 62.145 63.200 -1.209 0.000 0.876 254 S HN 0.325 nan 8.310 nan 0.000 0.448 255 I N 3.174 123.660 120.570 -0.141 0.000 2.335 255 I HA -0.132 4.066 4.170 0.047 0.000 0.251 255 I C 1.865 177.997 176.117 0.026 0.000 1.129 255 I CA 1.301 62.593 61.300 -0.013 0.000 1.402 255 I CB -0.618 37.438 38.000 0.095 0.000 1.069 255 I HN 0.230 nan 8.210 nan 0.000 0.424 256 D N -1.281 119.201 120.400 0.137 0.000 2.117 256 D HA -0.232 4.437 4.640 0.047 0.000 0.198 256 D C 1.803 178.280 176.300 0.296 0.000 0.982 256 D CA 0.878 55.096 54.000 0.362 0.000 0.828 256 D CB -0.442 40.681 40.800 0.538 0.000 0.967 256 D HN 0.461 nan 8.370 nan 0.000 0.464 257 W N 2.202 123.508 121.300 0.010 0.000 2.354 257 W HA -0.240 4.440 4.660 0.034 0.000 0.315 257 W C 2.620 179.070 176.519 -0.115 0.000 1.206 257 W CA 2.849 60.187 57.345 -0.010 0.000 1.290 257 W CB -0.497 29.001 29.460 0.064 0.000 1.152 257 W HN 0.012 nan 8.180 nan 0.000 0.489 258 S N -0.940 114.519 115.700 -0.401 0.000 2.382 258 S HA -0.340 4.158 4.470 0.047 0.000 0.228 258 S C 1.882 176.210 174.600 -0.454 0.000 1.027 258 S CA 1.394 59.140 58.200 -0.757 0.000 0.991 258 S CB -1.565 60.989 63.200 -1.077 0.000 0.823 258 S HN 0.490 nan 8.310 nan 0.000 0.469 259 Y N 3.274 123.387 120.300 -0.312 0.000 2.181 259 Y HA -0.028 4.547 4.550 0.042 0.000 0.288 259 Y C 2.028 177.814 175.900 -0.191 0.000 1.146 259 Y CA 1.753 59.720 58.100 -0.222 0.000 1.164 259 Y CB -0.639 37.703 38.460 -0.198 0.000 0.982 259 Y HN 0.214 nan 8.280 nan 0.000 0.515 260 N N 0.177 118.810 118.700 -0.111 0.000 2.520 260 N HA -0.133 4.635 4.740 0.047 0.000 0.185 260 N C 1.218 176.523 175.510 -0.342 0.000 1.068 260 N CA 0.889 53.851 53.050 -0.146 0.000 0.911 260 N CB -0.208 38.280 38.487 0.002 0.000 0.961 260 N HN 0.424 nan 8.380 nan 0.000 0.446 261 Q N -0.630 118.853 119.800 -0.528 0.000 2.403 261 Q HA 0.238 4.606 4.340 0.047 0.000 0.203 261 Q C 0.797 176.585 176.000 -0.353 0.000 0.932 261 Q CA 0.274 55.767 55.803 -0.516 0.000 0.945 261 Q CB 0.022 28.266 28.738 -0.823 0.000 1.045 261 Q HN 0.381 nan 8.270 nan 0.000 0.511 262 G N -0.085 108.482 108.800 -0.389 0.000 2.159 262 G HA2 -0.229 3.759 3.960 0.047 0.000 0.227 262 G HA3 -0.229 3.759 3.960 0.047 0.000 0.227 262 G C 0.030 174.766 174.900 -0.273 0.000 0.986 262 G CA -0.038 44.862 45.100 -0.333 0.000 0.651 262 G HN 0.309 nan 8.290 nan 0.000 0.523 263 I N 1.635 122.050 120.570 -0.257 0.000 2.269 263 I HA 0.174 4.372 4.170 0.047 0.000 0.293 263 I C 1.628 177.677 176.117 -0.114 0.000 1.106 263 I CA -0.195 61.059 61.300 -0.078 0.000 1.248 263 I CB 1.130 39.147 38.000 0.029 0.000 1.444 263 I HN 0.166 nan 8.210 nan 0.000 0.497 264 K N 5.397 125.684 120.400 -0.187 0.000 2.032 264 K HA -0.164 4.184 4.320 0.047 0.000 0.209 264 K C 0.175 176.618 176.600 -0.263 0.000 1.048 264 K CA 1.586 57.700 56.287 -0.289 0.000 0.927 264 K CB 0.046 32.209 32.500 -0.562 0.000 0.712 264 K HN 0.437 nan 8.250 nan 0.000 0.441 265 Y N 1.575 121.980 120.300 0.175 0.000 2.636 265 Y HA 0.163 4.737 4.550 0.040 0.000 0.334 265 Y C -0.438 175.580 175.900 0.197 0.000 1.286 265 Y CA -0.363 57.863 58.100 0.210 0.000 1.688 265 Y CB 0.308 39.011 38.460 0.404 0.000 1.662 265 Y HN -0.134 nan 8.280 nan 0.000 0.465 266 S N 3.225 118.906 115.700 -0.033 0.000 2.438 266 S HA 0.655 5.154 4.470 0.047 0.000 0.316 266 S C -0.844 173.629 174.600 -0.212 0.000 1.084 266 S CA -0.549 57.703 58.200 0.086 0.000 1.107 266 S CB 0.254 63.507 63.200 0.089 0.000 0.981 266 S HN 0.304 nan 8.310 nan 0.000 0.466 267 F N 0.652 120.788 119.950 0.310 0.000 2.588 267 F HA 0.494 5.038 4.527 0.029 0.000 0.310 267 F C 0.435 176.382 175.800 0.245 0.000 1.082 267 F CA -0.694 57.432 58.000 0.210 0.000 0.929 267 F CB 2.210 41.285 39.000 0.126 0.000 1.254 267 F HN 0.219 nan 8.300 nan 0.000 0.455 268 T N 2.534 117.300 114.554 0.352 0.000 2.807 268 T HA 0.530 4.908 4.350 0.047 0.000 0.279 268 T C -1.135 173.722 174.700 0.263 0.000 0.993 268 T CA -0.421 61.888 62.100 0.347 0.000 0.970 268 T CB 0.554 69.564 68.868 0.236 0.000 0.950 268 T HN 0.212 nan 8.240 nan 0.000 0.441 269 F N 2.216 122.376 119.950 0.349 0.000 2.421 269 F HA 0.385 4.921 4.527 0.016 0.000 0.337 269 F C 0.974 176.975 175.800 0.335 0.000 1.105 269 F CA -0.692 57.514 58.000 0.344 0.000 1.049 269 F CB 1.328 40.524 39.000 0.326 0.000 1.139 269 F HN 0.349 nan 8.300 nan 0.000 0.479 270 E N 4.570 125.052 120.200 0.471 0.000 2.141 270 E HA 0.253 4.631 4.350 0.047 0.000 0.259 270 E C -0.707 176.081 176.600 0.314 0.000 0.883 270 E CA -0.603 55.985 56.400 0.314 0.000 0.744 270 E CB 1.834 31.600 29.700 0.111 0.000 1.150 270 E HN 0.333 nan 8.360 nan 0.000 0.420 271 L N 1.619 123.061 121.223 0.364 0.000 2.540 271 L HA 0.251 4.620 4.340 0.047 0.000 0.215 271 L C 1.147 178.158 176.870 0.234 0.000 1.204 271 L CA -0.005 55.050 54.840 0.358 0.000 0.841 271 L CB -0.143 42.102 42.059 0.311 0.000 1.420 271 L HN 0.349 nan 8.230 nan 0.000 0.519 272 R N 0.051 120.688 120.500 0.228 0.000 2.694 272 R HA 0.189 4.558 4.340 0.047 0.000 0.268 272 R C -0.531 175.872 176.300 0.171 0.000 1.061 272 R CA -0.241 55.958 56.100 0.164 0.000 1.133 272 R CB 0.207 30.597 30.300 0.150 0.000 1.020 272 R HN 0.703 nan 8.270 nan 0.000 0.475 273 D N -1.068 119.389 120.400 0.095 0.000 2.577 273 D HA 0.071 4.740 4.640 0.047 0.000 0.248 273 D C 0.341 176.701 176.300 0.100 0.000 1.181 273 D CA -0.557 53.481 54.000 0.064 0.000 1.083 273 D CB -0.172 40.649 40.800 0.035 0.000 1.198 273 D HN 0.470 nan 8.370 nan 0.000 0.626 274 T N -4.624 109.932 114.554 0.003 0.000 3.223 274 T HA 0.543 4.921 4.350 0.047 0.000 0.259 274 T C 1.114 175.837 174.700 0.039 0.000 1.015 274 T CA 0.091 62.230 62.100 0.065 0.000 0.908 274 T CB -0.344 68.535 68.868 0.019 0.000 1.054 274 T HN 0.901 nan 8.240 nan 0.000 0.567 275 G N 1.586 110.269 108.800 -0.196 0.000 2.551 275 G HA2 -0.189 3.799 3.960 0.047 0.000 0.186 275 G HA3 -0.189 3.799 3.960 0.047 0.000 0.186 275 G C 0.921 175.611 174.900 -0.351 0.000 1.002 275 G CA 0.099 45.002 45.100 -0.329 0.000 0.723 275 G HN 0.419 nan 8.290 nan 0.000 0.481 276 R N -0.486 119.825 120.500 -0.314 0.000 2.080 276 R HA -0.059 4.309 4.340 0.047 0.000 0.236 276 R C 1.913 177.867 176.300 -0.578 0.000 1.137 276 R CA 2.286 58.122 56.100 -0.440 0.000 0.943 276 R CB -0.227 29.764 30.300 -0.516 0.000 0.846 276 R HN 0.475 nan 8.270 nan 0.000 0.431 277 Y N -1.103 119.049 120.300 -0.248 0.000 2.524 277 Y HA 0.275 4.852 4.550 0.046 0.000 0.270 277 Y C 1.606 177.271 175.900 -0.391 0.000 1.094 277 Y CA 0.509 58.466 58.100 -0.238 0.000 1.276 277 Y CB 0.188 38.557 38.460 -0.152 0.000 1.130 277 Y HN 0.447 nan 8.280 nan 0.000 0.536 278 G N 0.973 109.418 108.800 -0.592 0.000 2.591 278 G HA2 -0.386 3.602 3.960 0.047 0.000 0.298 278 G HA3 -0.386 3.602 3.960 0.047 0.000 0.298 278 G C 0.746 175.253 174.900 -0.655 0.000 1.195 278 G CA 0.718 45.042 45.100 -1.294 0.000 0.989 278 G HN 0.196 nan 8.290 nan 0.000 0.551 279 F N 0.892 120.775 119.950 -0.111 0.000 2.407 279 F HA 0.299 4.849 4.527 0.039 0.000 0.299 279 F C 2.138 177.874 175.800 -0.107 0.000 1.097 279 F CA 0.832 58.830 58.000 -0.004 0.000 1.422 279 F CB -0.155 38.845 39.000 -0.000 0.000 1.067 279 F HN 0.138 nan 8.300 nan 0.000 0.539 280 L N 1.299 122.532 121.223 0.017 0.000 2.934 280 L HA 0.166 4.534 4.340 0.047 0.000 0.233 280 L C 0.153 177.012 176.870 -0.019 0.000 1.358 280 L CA -0.224 54.585 54.840 -0.052 0.000 1.233 280 L CB -0.475 41.558 42.059 -0.043 0.000 1.594 280 L HN 0.082 nan 8.230 nan 0.000 0.439 281 L N 2.299 123.533 121.223 0.018 0.000 2.455 281 L HA 0.179 4.547 4.340 0.047 0.000 0.272 281 L C -1.800 175.065 176.870 -0.008 0.000 1.174 281 L CA -1.398 53.436 54.840 -0.010 0.000 0.869 281 L CB 1.056 43.181 42.059 0.110 0.000 1.130 281 L HN 0.070 nan 8.230 nan 0.000 0.474 282 P HA -0.010 nan 4.420 nan 0.000 0.266 282 P C 0.066 177.346 177.300 -0.033 0.000 1.195 282 P CA 0.001 62.993 63.100 -0.180 0.000 0.768 282 P CB 0.882 32.342 31.700 -0.401 0.000 0.838 283 A N 2.948 125.767 122.820 -0.003 0.000 2.024 283 A HA -0.197 4.151 4.320 0.047 0.000 0.220 283 A C 2.033 179.498 177.584 -0.197 0.000 1.164 283 A CA 2.146 54.049 52.037 -0.223 0.000 0.643 283 A CB -1.561 17.302 19.000 -0.228 0.000 0.806 283 A HN 0.611 nan 8.150 nan 0.000 0.451 284 S N -0.691 114.925 115.700 -0.140 0.000 2.500 284 S HA -0.162 4.336 4.470 0.047 0.000 0.239 284 S C 1.466 175.982 174.600 -0.141 0.000 0.989 284 S CA 1.246 59.369 58.200 -0.128 0.000 0.951 284 S CB -0.332 62.803 63.200 -0.108 0.000 0.759 284 S HN 0.740 nan 8.310 nan 0.000 0.523 285 Q N -0.085 119.631 119.800 -0.140 0.000 2.282 285 Q HA 0.365 4.733 4.340 0.047 0.000 0.206 285 Q C 1.532 177.455 176.000 -0.128 0.000 0.878 285 Q CA -0.109 55.617 55.803 -0.130 0.000 0.944 285 Q CB -0.084 28.600 28.738 -0.091 0.000 1.100 285 Q HN 0.580 nan 8.270 nan 0.000 0.509 286 I N 0.744 121.220 120.570 -0.157 0.000 2.099 286 I HA -0.329 3.869 4.170 0.047 0.000 0.239 286 I C 2.164 178.136 176.117 -0.242 0.000 1.066 286 I CA 1.542 62.736 61.300 -0.176 0.000 1.324 286 I CB -0.232 37.620 38.000 -0.247 0.000 1.037 286 I HN 0.220 nan 8.210 nan 0.000 0.401 287 I N 0.511 120.927 120.570 -0.256 0.000 2.179 287 I HA -0.199 4.000 4.170 0.047 0.000 0.242 287 I C -0.401 175.495 176.117 -0.369 0.000 1.088 287 I CA 1.667 62.735 61.300 -0.388 0.000 1.357 287 I CB -1.656 36.219 38.000 -0.209 0.000 1.051 287 I HN 0.152 nan 8.210 nan 0.000 0.409 288 P HA -0.124 nan 4.420 nan 0.000 0.215 288 P C 1.649 178.917 177.300 -0.054 0.000 1.153 288 P CA 1.563 64.563 63.100 -0.167 0.000 0.853 288 P CB -0.077 31.355 31.700 -0.445 0.000 0.788 289 T N -0.683 113.809 114.554 -0.103 0.000 2.746 289 T HA -0.130 4.249 4.350 0.047 0.000 0.267 289 T C 1.884 176.539 174.700 -0.074 0.000 1.039 289 T CA 1.658 63.745 62.100 -0.021 0.000 1.142 289 T CB -0.934 67.935 68.868 0.001 0.000 0.866 289 T HN 0.034 nan 8.240 nan 0.000 0.444 290 A N 1.299 123.957 122.820 -0.270 0.000 1.902 290 A HA -0.160 4.188 4.320 0.047 0.000 0.217 290 A C 2.288 179.650 177.584 -0.370 0.000 1.181 290 A CA 1.554 53.358 52.037 -0.388 0.000 0.623 290 A CB -0.675 17.820 19.000 -0.843 0.000 0.818 290 A HN 0.533 nan 8.150 nan 0.000 0.443 291 Q N -0.351 119.117 119.800 -0.552 0.000 2.061 291 Q HA -0.240 4.128 4.340 0.047 0.000 0.204 291 Q C 2.136 178.194 176.000 0.096 0.000 0.984 291 Q CA 1.873 57.550 55.803 -0.211 0.000 0.846 291 Q CB -0.262 28.434 28.738 -0.071 0.000 0.902 291 Q HN 0.963 nan 8.270 nan 0.000 0.421 292 E N -0.294 119.962 120.200 0.093 0.000 2.107 292 E HA -0.149 4.229 4.350 0.047 0.000 0.191 292 E C 1.940 178.571 176.600 0.051 0.000 0.982 292 E CA 1.510 57.954 56.400 0.074 0.000 0.809 292 E CB -0.373 29.405 29.700 0.131 0.000 0.756 292 E HN 0.092 nan 8.360 nan 0.000 0.459 293 T N 0.310 114.918 114.554 0.090 0.000 2.788 293 T HA -0.201 4.177 4.350 0.047 0.000 0.268 293 T C 1.243 176.010 174.700 0.111 0.000 1.044 293 T CA 1.349 63.477 62.100 0.046 0.000 1.139 293 T CB -0.607 68.319 68.868 0.095 0.000 0.867 293 T HN 0.556 nan 8.240 nan 0.000 0.454 294 W N 1.162 122.511 121.300 0.081 0.000 2.363 294 W HA -0.112 4.564 4.660 0.027 0.000 0.296 294 W C 1.559 178.022 176.519 -0.094 0.000 1.212 294 W CA 0.660 57.967 57.345 -0.064 0.000 1.260 294 W CB -0.325 29.194 29.460 0.098 0.000 1.131 294 W HN 0.302 nan 8.180 nan 0.000 0.530 295 L N 0.718 121.830 121.223 -0.185 0.000 2.083 295 L HA -0.122 4.246 4.340 0.047 0.000 0.209 295 L C 2.821 179.510 176.870 -0.302 0.000 1.083 295 L CA 1.574 56.226 54.840 -0.314 0.000 0.752 295 L CB -1.544 40.430 42.059 -0.141 0.000 0.899 295 L HN 0.062 nan 8.230 nan 0.000 0.433 296 G N -0.508 108.175 108.800 -0.194 0.000 2.402 296 G HA2 -0.148 3.840 3.960 0.047 0.000 0.216 296 G HA3 -0.148 3.840 3.960 0.047 0.000 0.216 296 G C 1.604 176.452 174.900 -0.085 0.000 1.162 296 G CA 0.691 45.738 45.100 -0.089 0.000 0.777 296 G HN 0.163 nan 8.290 nan 0.000 0.539 297 V N 0.809 120.586 119.914 -0.229 0.000 2.358 297 V HA -0.082 4.067 4.120 0.047 0.000 0.246 297 V C 2.689 178.575 176.094 -0.347 0.000 1.047 297 V CA 1.371 63.546 62.300 -0.207 0.000 1.035 297 V CB -0.413 31.280 31.823 -0.217 0.000 0.658 297 V HN 0.361 nan 8.190 nan 0.000 0.452 298 L N -0.207 120.588 121.223 -0.713 0.000 2.079 298 L HA -0.222 4.147 4.340 0.047 0.000 0.210 298 L C 2.570 179.225 176.870 -0.357 0.000 1.081 298 L CA 2.136 56.540 54.840 -0.728 0.000 0.752 298 L CB -0.479 40.942 42.059 -1.062 0.000 0.896 298 L HN 0.411 nan 8.230 nan 0.000 0.433 299 T N 0.264 114.640 114.554 -0.298 0.000 2.720 299 T HA -0.212 4.166 4.350 0.047 0.000 0.268 299 T C 1.821 176.428 174.700 -0.155 0.000 1.037 299 T CA 1.811 63.792 62.100 -0.198 0.000 1.144 299 T CB -0.241 68.514 68.868 -0.188 0.000 0.864 299 T HN 0.300 nan 8.240 nan 0.000 0.444 300 I N 0.607 121.084 120.570 -0.154 0.000 2.252 300 I HA -0.161 4.037 4.170 0.047 0.000 0.245 300 I C 2.547 178.622 176.117 -0.070 0.000 1.102 300 I CA 1.260 62.489 61.300 -0.119 0.000 1.385 300 I CB -0.403 37.545 38.000 -0.086 0.000 1.064 300 I HN 0.248 nan 8.210 nan 0.000 0.414 301 M N 0.141 119.698 119.600 -0.070 0.000 2.080 301 M HA -0.232 4.277 4.480 0.047 0.000 0.260 301 M C 2.189 178.440 176.300 -0.081 0.000 1.068 301 M CA 1.864 57.132 55.300 -0.054 0.000 1.109 301 M CB -0.588 31.977 32.600 -0.058 0.000 1.342 301 M HN 0.198 nan 8.290 nan 0.000 0.405 302 E N -0.704 119.441 120.200 -0.092 0.000 2.085 302 E HA -0.266 4.112 4.350 0.047 0.000 0.194 302 E C 1.881 178.434 176.600 -0.079 0.000 0.994 302 E CA 1.572 57.924 56.400 -0.080 0.000 0.801 302 E CB -0.363 29.292 29.700 -0.076 0.000 0.743 302 E HN 0.561 nan 8.360 nan 0.000 0.453 303 H N 0.337 119.298 119.070 -0.182 0.000 2.353 303 H HA -0.061 4.522 4.556 0.046 0.000 0.300 303 H C 2.006 177.144 175.328 -0.316 0.000 1.090 303 H CA 2.033 57.948 56.048 -0.221 0.000 1.327 303 H CB -0.053 29.559 29.762 -0.250 0.000 1.383 303 H HN -0.003 nan 8.280 nan 0.000 0.508 304 T N -0.336 114.015 114.554 -0.338 0.000 2.746 304 T HA -0.133 4.245 4.350 0.047 0.000 0.267 304 T C 2.212 176.815 174.700 -0.161 0.000 1.039 304 T CA 1.370 63.251 62.100 -0.365 0.000 1.142 304 T CB -0.445 68.318 68.868 -0.175 0.000 0.866 304 T HN 0.144 nan 8.240 nan 0.000 0.444 305 V N 2.610 122.450 119.914 -0.124 0.000 2.295 305 V HA -0.127 4.021 4.120 0.047 0.000 0.246 305 V C 1.914 177.952 176.094 -0.092 0.000 1.049 305 V CA 1.361 63.612 62.300 -0.082 0.000 1.024 305 V CB -0.528 31.248 31.823 -0.078 0.000 0.648 305 V HN 0.499 nan 8.190 nan 0.000 0.447 306 N N 0.653 119.270 118.700 -0.137 0.000 2.434 306 N HA 0.078 4.847 4.740 0.047 0.000 0.196 306 N C 0.102 175.515 175.510 -0.162 0.000 1.183 306 N CA 0.224 53.194 53.050 -0.134 0.000 0.849 306 N CB -0.031 38.374 38.487 -0.136 0.000 0.992 306 N HN 0.561 nan 8.380 nan 0.000 0.460 307 N N 0.000 118.605 118.700 -0.158 0.000 1.763 307 N HA 0.000 4.768 4.740 0.047 0.000 0.220 307 N CA 0.000 52.998 53.050 -0.087 0.000 0.885 307 N CB 0.000 38.376 38.487 -0.185 0.000 1.341 307 N HN 0.000 nan 8.380 nan 0.000 0.667