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 3f53_1_A DATA FIRST_RESID 13 DATA SEQUENCE HSPASGRYIQ QXLDQRcQEI AAELcQSGLR KXcVPSSRIV ARNAVGITHQ DATA SEQUENCE NTLQWRcFDT ASLLESNQEN NGVNcVDDcG HTIPcPGGVH RQNSNHATRH DATA SEQUENCE EILSKLVEEG VQRFcSPYQA SANKYcNDKF PGTIARRSKG FGNNVEVAWR DATA SEQUENCE cYEKASLLYS VYAEcASNcG TTWYcPGGRR GTSTELDKRH YTEEEGIRQA DATA SEQUENCE IGSVDSPcSE VEVcLPKDEN PPLcLDESGQ I 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 13 H HA 0.000 nan 4.556 nan 0.000 0.296 13 H C 0.000 175.304 175.328 -0.040 0.000 0.993 13 H CA 0.000 56.050 56.048 0.004 0.000 1.023 13 H CB 0.000 29.795 29.762 0.055 0.000 1.292 14 S N 3.825 119.466 115.700 -0.098 0.000 2.580 14 S HA 0.418 4.917 4.470 0.048 0.000 0.274 14 S C -1.757 172.645 174.600 -0.330 0.000 1.329 14 S CA -0.723 57.364 58.200 -0.188 0.000 1.036 14 S CB 1.125 64.187 63.200 -0.231 0.000 0.919 14 S HN 0.790 nan 8.310 nan 0.000 0.515 15 P HA 0.328 nan 4.420 nan 0.000 0.230 15 P C -1.131 175.268 177.300 -1.500 0.000 1.791 15 P CA 0.024 62.451 63.100 -1.121 0.000 1.020 15 P CB -0.456 30.970 31.700 -0.457 0.000 1.977 16 A N 0.358 122.469 122.820 -1.183 0.000 2.572 16 A HA 0.540 4.888 4.320 0.048 0.000 0.295 16 A C -0.191 177.357 177.584 -0.061 0.000 1.072 16 A CA -0.674 51.033 52.037 -0.549 0.000 0.691 16 A CB 1.315 20.164 19.000 -0.253 0.000 1.291 16 A HN 0.168 nan 8.150 nan 0.000 0.404 17 S N 0.049 115.912 115.700 0.272 0.000 2.549 17 S HA 0.335 4.834 4.470 0.048 0.000 0.286 17 S C 1.378 176.024 174.600 0.077 0.000 1.314 17 S CA 0.450 58.841 58.200 0.319 0.000 1.062 17 S CB 0.468 63.786 63.200 0.198 0.000 0.865 17 S HN 1.580 nan 8.310 nan 0.000 0.498 18 G N 3.029 111.720 108.800 -0.182 0.000 2.920 18 G HA2 0.051 4.039 3.960 0.048 0.000 0.208 18 G HA3 0.051 4.039 3.960 0.048 0.000 0.208 18 G C 0.403 174.857 174.900 -0.744 0.000 1.159 18 G CA -0.417 44.243 45.100 -0.733 0.000 0.784 18 G HN 0.939 nan 8.290 nan 0.000 0.535 19 R N -1.382 118.889 120.500 -0.381 0.000 3.333 19 R HA -0.235 4.133 4.340 0.048 0.000 0.256 19 R C 0.418 176.568 176.300 -0.250 0.000 1.010 19 R CA 0.475 56.471 56.100 -0.174 0.000 0.680 19 R CB -2.282 28.010 30.300 -0.013 0.000 1.102 19 R HN 0.483 nan 8.270 nan 0.000 0.440 20 Y N -0.006 120.118 120.300 -0.293 0.000 2.242 20 Y HA -0.092 4.486 4.550 0.046 0.000 0.291 20 Y C 2.496 178.201 175.900 -0.325 0.000 1.137 20 Y CA 1.531 59.330 58.100 -0.502 0.000 1.181 20 Y CB -0.090 37.548 38.460 -1.371 0.000 0.989 20 Y HN 0.227 nan 8.280 nan 0.000 0.527 21 I N -0.492 120.029 120.570 -0.081 0.000 2.142 21 I HA -0.330 3.869 4.170 0.048 0.000 0.240 21 I C 2.486 178.591 176.117 -0.019 0.000 1.078 21 I CA 1.694 63.004 61.300 0.017 0.000 1.343 21 I CB -0.462 37.582 38.000 0.073 0.000 1.046 21 I HN 0.155 nan 8.210 nan 0.000 0.405 22 Q N 1.191 121.001 119.800 0.016 0.000 2.096 22 Q HA -0.160 4.209 4.340 0.048 0.000 0.204 22 Q C 1.175 177.181 176.000 0.009 0.000 0.982 22 Q CA 1.448 57.264 55.803 0.022 0.000 0.850 22 Q CB -0.176 28.632 28.738 0.116 0.000 0.901 22 Q HN 0.471 nan 8.270 nan 0.000 0.422 26 D N 1.272 121.665 120.400 -0.012 0.000 2.097 26 D HA -0.173 4.495 4.640 0.048 0.000 0.195 26 D C 1.929 178.244 176.300 0.025 0.000 0.989 26 D CA 1.588 55.605 54.000 0.029 0.000 0.827 26 D CB 0.029 40.855 40.800 0.043 0.000 0.966 26 D HN 0.399 nan 8.370 nan 0.000 0.456 27 Q N -0.136 119.674 119.800 0.017 0.000 2.084 27 Q HA -0.145 4.224 4.340 0.048 0.000 0.202 27 Q C 2.204 178.211 176.000 0.012 0.000 0.978 27 Q CA 1.050 56.865 55.803 0.019 0.000 0.844 27 Q CB 0.011 28.762 28.738 0.022 0.000 0.898 27 Q HN -0.005 nan 8.270 nan 0.000 0.426 28 R N 0.436 120.934 120.500 -0.002 0.000 2.081 28 R HA -0.085 4.284 4.340 0.048 0.000 0.235 28 R C 2.039 178.340 176.300 0.002 0.000 1.131 28 R CA 1.505 57.600 56.100 -0.009 0.000 0.960 28 R CB -0.956 29.323 30.300 -0.034 0.000 0.856 28 R HN 0.287 nan 8.270 nan 0.000 0.436 29 c N 0.313 118.919 118.600 0.010 0.000 2.425 29 c HA -0.057 4.541 4.570 0.048 0.000 0.277 29 c C 2.475 176.585 174.090 0.034 0.000 1.280 29 c CA 0.850 57.198 56.329 0.031 0.000 1.744 29 c CB -0.778 41.768 42.510 0.060 0.000 1.989 29 c HN 0.574 nan 8.230 nan 0.000 0.491 30 Q N 0.242 120.061 119.800 0.032 0.000 2.124 30 Q HA -0.220 4.149 4.340 0.048 0.000 0.202 30 Q C 2.188 178.201 176.000 0.023 0.000 0.977 30 Q CA 1.657 57.479 55.803 0.031 0.000 0.850 30 Q CB -0.204 28.552 28.738 0.031 0.000 0.901 30 Q HN 0.716 nan 8.270 nan 0.000 0.429 31 E N 0.629 120.840 120.200 0.018 0.000 2.072 31 E HA -0.186 4.192 4.350 0.048 0.000 0.191 31 E C 1.855 178.462 176.600 0.012 0.000 0.985 31 E CA 0.816 57.224 56.400 0.013 0.000 0.801 31 E CB 0.006 29.712 29.700 0.010 0.000 0.750 31 E HN 0.343 nan 8.360 nan 0.000 0.452 32 I N 0.934 121.511 120.570 0.013 0.000 2.226 32 I HA -0.253 3.946 4.170 0.048 0.000 0.245 32 I C 2.578 178.702 176.117 0.012 0.000 1.100 32 I CA 1.004 62.311 61.300 0.012 0.000 1.374 32 I CB -0.303 37.706 38.000 0.014 0.000 1.057 32 I HN 0.171 nan 8.210 nan 0.000 0.413 33 A N 0.766 123.596 122.820 0.017 0.000 1.908 33 A HA -0.227 4.121 4.320 0.048 0.000 0.218 33 A C 2.541 180.132 177.584 0.012 0.000 1.181 33 A CA 2.039 54.085 52.037 0.016 0.000 0.627 33 A CB -0.940 18.074 19.000 0.024 0.000 0.818 33 A HN 0.442 nan 8.150 nan 0.000 0.445 34 A N -0.606 122.222 122.820 0.013 0.000 1.933 34 A HA -0.165 4.183 4.320 0.048 0.000 0.218 34 A C 1.978 179.567 177.584 0.008 0.000 1.175 34 A CA 1.702 53.746 52.037 0.011 0.000 0.628 34 A CB -0.423 18.584 19.000 0.012 0.000 0.814 34 A HN 0.511 nan 8.150 nan 0.000 0.444 35 E N -0.021 120.184 120.200 0.007 0.000 2.047 35 E HA -0.135 4.243 4.350 0.048 0.000 0.191 35 E C 2.087 178.690 176.600 0.004 0.000 0.987 35 E CA 1.017 57.420 56.400 0.005 0.000 0.799 35 E CB -0.411 29.293 29.700 0.006 0.000 0.752 35 E HN 0.677 nan 8.360 nan 0.000 0.449 36 L N 0.479 121.704 121.223 0.003 0.000 2.046 36 L HA -0.203 4.166 4.340 0.048 0.000 0.208 36 L C 2.905 179.775 176.870 -0.001 0.000 1.077 36 L CA 1.008 55.847 54.840 -0.001 0.000 0.747 36 L CB -0.520 41.537 42.059 -0.003 0.000 0.896 36 L HN 0.265 nan 8.230 nan 0.000 0.432 37 c N -0.064 118.537 118.600 0.001 0.000 2.413 37 c HA -0.189 4.410 4.570 0.048 0.000 0.276 37 c C 2.954 177.045 174.090 0.001 0.000 1.236 37 c CA 0.918 57.248 56.329 0.001 0.000 1.735 37 c CB -0.635 41.877 42.510 0.004 0.000 2.031 37 c HN 0.521 nan 8.230 nan 0.000 0.474 38 Q N 0.541 120.343 119.800 0.002 0.000 2.226 38 Q HA -0.057 4.311 4.340 0.048 0.000 0.204 38 Q C 2.348 178.348 176.000 0.001 0.000 0.975 38 Q CA 1.512 57.316 55.803 0.002 0.000 0.866 38 Q CB -0.561 28.179 28.738 0.003 0.000 0.915 38 Q HN 0.710 nan 8.270 nan 0.000 0.440 39 S N -0.948 114.752 115.700 0.000 0.000 2.607 39 S HA 0.157 4.655 4.470 0.048 0.000 0.224 39 S C 1.231 175.830 174.600 -0.003 0.000 0.969 39 S CA 0.683 58.883 58.200 -0.001 0.000 0.927 39 S CB 0.274 63.473 63.200 -0.001 0.000 0.772 39 S HN 0.612 nan 8.310 nan 0.000 0.533 40 G N 0.761 109.560 108.800 -0.003 0.000 2.179 40 G HA2 -0.204 3.784 3.960 0.048 0.000 0.220 40 G HA3 -0.204 3.784 3.960 0.048 0.000 0.220 40 G C -0.008 174.888 174.900 -0.006 0.000 0.990 40 G CA -0.244 44.854 45.100 -0.004 0.000 0.646 40 G HN 0.413 nan 8.290 nan 0.000 0.517 41 L N 2.413 123.631 121.223 -0.008 0.000 2.448 41 L HA 0.498 4.867 4.340 0.048 0.000 0.278 41 L C 1.888 178.752 176.870 -0.011 0.000 1.201 41 L CA 0.178 55.010 54.840 -0.012 0.000 1.036 41 L CB -0.177 41.872 42.059 -0.016 0.000 1.325 41 L HN 0.289 nan 8.230 nan 0.000 0.441 42 R N 2.129 122.623 120.500 -0.011 0.000 2.117 42 R HA -0.162 4.207 4.340 0.048 0.000 0.243 42 R C 0.896 177.192 176.300 -0.008 0.000 1.143 42 R CA 1.492 57.587 56.100 -0.008 0.000 0.968 42 R CB -0.406 29.889 30.300 -0.008 0.000 0.863 42 R HN 0.628 nan 8.270 nan 0.000 0.444 46 V N -0.038 119.885 119.914 0.015 0.000 3.114 46 V HA 0.922 5.071 4.120 0.048 0.000 0.308 46 V C -2.494 173.612 176.094 0.021 0.000 1.168 46 V CA -1.601 60.710 62.300 0.019 0.000 1.015 46 V CB 1.478 33.317 31.823 0.026 0.000 1.050 46 V HN 0.439 nan 8.190 nan 0.000 0.433 47 P HA 0.321 nan 4.420 nan 0.000 0.272 47 P C 0.833 178.149 177.300 0.027 0.000 1.230 47 P CA -0.057 63.056 63.100 0.022 0.000 0.788 47 P CB 1.168 32.880 31.700 0.020 0.000 0.949 48 S N 0.597 116.313 115.700 0.027 0.000 2.419 48 S HA -0.146 4.353 4.470 0.048 0.000 0.235 48 S C 1.875 176.497 174.600 0.036 0.000 1.019 48 S CA 1.621 59.840 58.200 0.031 0.000 0.982 48 S CB -0.700 62.517 63.200 0.028 0.000 0.789 48 S HN 0.761 nan 8.310 nan 0.000 0.490 49 S N 1.531 117.250 115.700 0.032 0.000 2.469 49 S HA -0.011 4.487 4.470 0.048 0.000 0.238 49 S C 1.566 176.191 174.600 0.041 0.000 0.998 49 S CA 0.542 58.763 58.200 0.034 0.000 0.957 49 S CB -0.259 62.957 63.200 0.028 0.000 0.764 49 S HN 0.358 nan 8.310 nan 0.000 0.514 50 R N 0.346 120.873 120.500 0.044 0.000 2.297 50 R HA 0.338 4.707 4.340 0.048 0.000 0.197 50 R C -0.197 176.148 176.300 0.074 0.000 0.943 50 R CA 0.197 56.329 56.100 0.054 0.000 1.038 50 R CB -0.009 30.320 30.300 0.047 0.000 0.957 50 R HN 0.416 nan 8.270 nan 0.000 0.484 51 I N 1.713 122.327 120.570 0.073 0.000 2.436 51 I HA 0.256 4.455 4.170 0.048 0.000 0.289 51 I C 0.084 176.261 176.117 0.101 0.000 1.010 51 I CA -1.055 60.301 61.300 0.094 0.000 1.098 51 I CB 1.820 39.864 38.000 0.074 0.000 1.266 51 I HN -0.284 nan 8.210 nan 0.000 0.434 52 V N 2.505 122.504 119.914 0.143 0.000 3.078 52 V HA 0.948 5.096 4.120 0.048 0.000 0.311 52 V C -0.225 175.998 176.094 0.215 0.000 1.138 52 V CA -0.989 61.398 62.300 0.145 0.000 1.007 52 V CB 1.776 33.674 31.823 0.124 0.000 1.045 52 V HN 0.778 nan 8.190 nan 0.000 0.432 53 A N 3.053 125.996 122.820 0.205 0.000 2.289 53 A HA 0.912 5.261 4.320 0.048 0.000 0.298 53 A C -0.015 177.846 177.584 0.462 0.000 1.208 53 A CA -0.660 51.567 52.037 0.316 0.000 0.845 53 A CB 0.427 19.525 19.000 0.163 0.000 1.125 53 A HN 0.789 nan 8.150 nan 0.000 0.517 54 R N 1.941 122.782 120.500 0.568 0.000 2.795 54 R HA 0.364 4.732 4.340 0.048 0.000 0.275 54 R C -1.124 175.247 176.300 0.117 0.000 0.981 54 R CA -0.756 55.528 56.100 0.307 0.000 0.917 54 R CB 1.722 32.003 30.300 -0.031 0.000 1.202 54 R HN 0.850 nan 8.270 nan 0.000 0.469 55 N N 1.027 119.424 118.700 -0.505 0.000 2.437 55 N HA 0.532 5.300 4.740 0.048 0.000 0.259 55 N C -1.472 173.823 175.510 -0.358 0.000 0.983 55 N CA 0.157 52.728 53.050 -0.798 0.000 0.937 55 N CB 1.358 38.900 38.487 -1.575 0.000 1.122 55 N HN 0.677 nan 8.380 nan 0.000 0.499 56 A N 2.154 124.863 122.820 -0.185 0.000 2.566 56 A HA 0.365 4.714 4.320 0.048 0.000 0.290 56 A C -0.302 177.254 177.584 -0.046 0.000 1.071 56 A CA -0.635 51.341 52.037 -0.101 0.000 0.658 56 A CB 0.198 19.140 19.000 -0.096 0.000 1.285 56 A HN 0.448 nan 8.150 nan 0.000 0.427 57 V N -0.317 119.574 119.914 -0.038 0.000 3.484 57 V HA 0.634 4.782 4.120 0.048 0.000 0.304 57 V C 0.828 176.933 176.094 0.019 0.000 1.116 57 V CA 0.954 63.247 62.300 -0.012 0.000 1.187 57 V CB 0.409 32.229 31.823 -0.006 0.000 1.062 57 V HN 1.933 nan 8.190 nan 0.000 0.489 58 G N 1.454 110.263 108.800 0.016 0.000 3.039 58 G HA2 0.607 4.596 3.960 0.048 0.000 0.159 58 G HA3 0.607 4.596 3.960 0.048 0.000 0.159 58 G C 0.044 175.064 174.900 0.201 0.000 1.284 58 G CA -0.581 44.538 45.100 0.031 0.000 0.996 58 G HN 1.328 nan 8.290 nan 0.000 0.592 59 I N -1.424 119.332 120.570 0.310 0.000 3.327 59 I HA 0.355 4.554 4.170 0.048 0.000 0.280 59 I C 0.311 176.470 176.117 0.070 0.000 1.207 59 I CA -0.469 60.937 61.300 0.177 0.000 1.280 59 I CB -0.036 38.037 38.000 0.121 0.000 1.417 59 I HN 0.259 nan 8.210 nan 0.000 0.639 60 T N 2.794 117.338 114.554 -0.016 0.000 2.849 60 T HA -0.050 4.328 4.350 0.048 0.000 0.289 60 T C 0.358 174.921 174.700 -0.229 0.000 1.010 60 T CA 0.937 62.936 62.100 -0.168 0.000 1.161 60 T CB -0.468 68.216 68.868 -0.307 0.000 0.989 60 T HN 0.880 nan 8.240 nan 0.000 0.523 61 H N 0.290 119.381 119.070 0.035 0.000 3.642 61 H HA -0.139 4.444 4.556 0.046 0.000 0.185 61 H C 0.276 175.619 175.328 0.025 0.000 0.992 61 H CA 0.956 57.019 56.048 0.025 0.000 1.216 61 H CB -1.448 28.327 29.762 0.022 0.000 1.055 61 H HN 0.726 nan 8.280 nan 0.000 0.351 62 Q N 1.205 121.084 119.800 0.132 0.000 2.771 62 Q HA 0.229 4.598 4.340 0.048 0.000 0.239 62 Q C 0.495 176.525 176.000 0.050 0.000 1.231 62 Q CA -0.284 55.571 55.803 0.086 0.000 1.056 62 Q CB 0.381 29.176 28.738 0.095 0.000 1.284 62 Q HN 0.255 nan 8.270 nan 0.000 0.558 63 N N 0.658 119.382 118.700 0.039 0.000 2.205 63 N HA -0.002 4.767 4.740 0.048 0.000 0.201 63 N C 0.258 175.764 175.510 -0.007 0.000 1.128 63 N CA 0.243 53.306 53.050 0.022 0.000 0.867 63 N CB 0.933 39.443 38.487 0.037 0.000 0.996 63 N HN 0.450 nan 8.380 nan 0.000 0.503 64 T N -1.411 113.128 114.554 -0.025 0.000 2.928 64 T HA 0.497 4.875 4.350 0.048 0.000 0.284 64 T C 0.379 175.028 174.700 -0.084 0.000 1.008 64 T CA -0.721 61.346 62.100 -0.055 0.000 1.057 64 T CB 1.294 70.119 68.868 -0.072 0.000 1.018 64 T HN -0.067 nan 8.240 nan 0.000 0.493 65 L N 3.013 124.176 121.223 -0.100 0.000 2.500 65 L HA 0.278 4.647 4.340 0.048 0.000 0.272 65 L C 0.637 177.389 176.870 -0.197 0.000 1.149 65 L CA -0.112 54.645 54.840 -0.138 0.000 0.897 65 L CB 0.082 42.059 42.059 -0.135 0.000 1.178 65 L HN 0.598 nan 8.230 nan 0.000 0.473 66 Q N 2.434 122.123 119.800 -0.185 0.000 2.456 66 Q HA 0.293 4.662 4.340 0.048 0.000 0.283 66 Q C -1.334 174.679 176.000 0.021 0.000 1.084 66 Q CA -0.694 55.018 55.803 -0.153 0.000 0.801 66 Q CB 2.204 30.850 28.738 -0.153 0.000 1.434 66 Q HN 0.454 nan 8.270 nan 0.000 0.419 67 W N 2.140 123.683 121.300 0.406 0.000 2.356 67 W HA 0.275 4.957 4.660 0.036 0.000 0.311 67 W C 0.495 177.087 176.519 0.121 0.000 1.328 67 W CA 0.045 57.520 57.345 0.216 0.000 1.251 67 W CB 0.672 30.210 29.460 0.130 0.000 1.280 67 W HN 0.185 nan 8.180 nan 0.000 0.524 68 R N 2.875 123.585 120.500 0.349 0.000 2.771 68 R HA 0.513 4.881 4.340 0.048 0.000 0.274 68 R C -1.509 174.832 176.300 0.068 0.000 0.987 68 R CA -1.064 55.063 56.100 0.045 0.000 0.908 68 R CB 1.450 31.503 30.300 -0.413 0.000 1.213 68 R HN 0.261 nan 8.270 nan 0.000 0.468 69 c N 2.529 121.110 118.600 -0.033 0.000 2.225 69 c HA 0.446 5.045 4.570 0.048 0.000 0.328 69 c C -0.437 173.639 174.090 -0.024 0.000 1.187 69 c CA -0.621 55.738 56.329 0.049 0.000 1.665 69 c CB -1.564 40.973 42.510 0.046 0.000 2.253 69 c HN 0.521 nan 8.230 nan 0.000 0.497 70 F N 1.787 121.812 119.950 0.124 0.000 2.422 70 F HA 0.302 4.855 4.527 0.044 0.000 0.333 70 F C 0.687 176.541 175.800 0.090 0.000 1.095 70 F CA -0.342 57.733 58.000 0.125 0.000 1.038 70 F CB 0.734 39.789 39.000 0.093 0.000 1.156 70 F HN 0.449 nan 8.300 nan 0.000 0.483 71 D N 1.587 122.146 120.400 0.266 0.000 2.338 71 D HA 0.027 4.696 4.640 0.048 0.000 0.255 71 D C 1.304 177.714 176.300 0.184 0.000 1.237 71 D CA 0.037 54.141 54.000 0.174 0.000 0.883 71 D CB 1.123 41.992 40.800 0.114 0.000 1.087 71 D HN 0.680 nan 8.370 nan 0.000 0.485 72 T N 1.524 116.159 114.554 0.135 0.000 2.849 72 T HA -0.174 4.204 4.350 0.048 0.000 0.270 72 T C 1.806 176.550 174.700 0.072 0.000 1.066 72 T CA 1.015 63.170 62.100 0.092 0.000 1.130 72 T CB -0.235 68.672 68.868 0.064 0.000 0.864 72 T HN 0.342 nan 8.240 nan 0.000 0.481 73 A N 1.775 124.637 122.820 0.070 0.000 2.121 73 A HA 0.060 4.409 4.320 0.048 0.000 0.218 73 A C 2.561 180.181 177.584 0.060 0.000 1.154 73 A CA 1.604 53.673 52.037 0.054 0.000 0.679 73 A CB -0.761 18.265 19.000 0.042 0.000 0.795 73 A HN 0.759 nan 8.150 nan 0.000 0.458 74 S N -1.168 114.586 115.700 0.090 0.000 2.535 74 S HA 0.350 4.848 4.470 0.048 0.000 0.214 74 S C 0.456 175.134 174.600 0.130 0.000 0.980 74 S CA -0.447 57.814 58.200 0.101 0.000 0.907 74 S CB -0.422 62.853 63.200 0.125 0.000 0.790 74 S HN 0.341 nan 8.310 nan 0.000 0.510 75 L N 2.014 123.294 121.223 0.096 0.000 2.417 75 L HA 0.407 4.776 4.340 0.048 0.000 0.268 75 L C -0.048 176.848 176.870 0.044 0.000 1.158 75 L CA -0.629 54.234 54.840 0.040 0.000 0.819 75 L CB 0.825 42.859 42.059 -0.042 0.000 1.112 75 L HN 0.213 nan 8.230 nan 0.000 0.458 76 L N 1.720 122.959 121.223 0.026 0.000 2.350 76 L HA 0.236 4.604 4.340 0.048 0.000 0.275 76 L C 1.517 178.379 176.870 -0.013 0.000 1.099 76 L CA -0.131 54.719 54.840 0.016 0.000 0.808 76 L CB 1.204 43.260 42.059 -0.006 0.000 1.149 76 L HN 0.851 nan 8.230 nan 0.000 0.442 77 E N 2.205 122.402 120.200 -0.005 0.000 2.110 77 E HA -0.046 4.332 4.350 0.048 0.000 0.193 77 E C 1.029 177.616 176.600 -0.022 0.000 0.988 77 E CA 1.534 57.928 56.400 -0.011 0.000 0.804 77 E CB -0.318 29.380 29.700 -0.004 0.000 0.745 77 E HN 0.880 nan 8.360 nan 0.000 0.458 78 S N 0.941 116.626 115.700 -0.025 0.000 2.621 78 S HA 0.564 5.063 4.470 0.048 0.000 0.302 78 S C 0.098 174.672 174.600 -0.043 0.000 1.093 78 S CA -0.344 57.838 58.200 -0.031 0.000 1.017 78 S CB 0.731 63.915 63.200 -0.026 0.000 1.077 78 S HN 0.526 nan 8.310 nan 0.000 0.517 79 N N -0.810 117.863 118.700 -0.045 0.000 2.443 79 N HA 0.649 5.418 4.740 0.048 0.000 0.293 79 N C -0.855 174.630 175.510 -0.042 0.000 1.159 79 N CA -0.372 52.647 53.050 -0.051 0.000 0.904 79 N CB 1.288 39.741 38.487 -0.057 0.000 1.214 79 N HN 0.874 nan 8.380 nan 0.000 0.513 80 Q N -1.512 118.262 119.800 -0.044 0.000 3.258 80 Q HA 0.525 4.893 4.340 0.048 0.000 0.214 80 Q C -0.334 175.645 176.000 -0.034 0.000 0.873 80 Q CA -0.197 55.584 55.803 -0.036 0.000 0.752 80 Q CB -0.517 28.199 28.738 -0.037 0.000 1.396 80 Q HN 0.975 nan 8.270 nan 0.000 0.463 81 E N -0.996 119.187 120.200 -0.028 0.000 2.759 81 E HA 0.295 4.673 4.350 0.048 0.000 0.220 81 E C 1.019 177.602 176.600 -0.028 0.000 0.974 81 E CA 1.008 57.392 56.400 -0.028 0.000 1.148 81 E CB -0.443 29.246 29.700 -0.019 0.000 1.059 81 E HN 1.132 nan 8.360 nan 0.000 0.493 82 N N 1.714 120.397 118.700 -0.028 0.000 2.412 82 N HA -0.075 4.694 4.740 0.048 0.000 0.184 82 N C 1.316 176.804 175.510 -0.037 0.000 1.101 82 N CA 0.752 53.786 53.050 -0.027 0.000 0.881 82 N CB -0.322 38.154 38.487 -0.019 0.000 0.969 82 N HN 0.384 nan 8.380 nan 0.000 0.459 83 N N 0.043 118.717 118.700 -0.044 0.000 2.321 83 N HA 0.177 4.945 4.740 0.048 0.000 0.242 83 N C 0.557 176.020 175.510 -0.079 0.000 1.141 83 N CA -0.063 52.956 53.050 -0.053 0.000 0.864 83 N CB -0.489 37.971 38.487 -0.046 0.000 1.100 83 N HN 0.264 nan 8.380 nan 0.000 0.510 84 G N 0.431 109.183 108.800 -0.080 0.000 2.594 84 G HA2 0.369 4.358 3.960 0.048 0.000 0.243 84 G HA3 0.369 4.358 3.960 0.048 0.000 0.243 84 G C 0.181 174.994 174.900 -0.145 0.000 1.229 84 G CA -0.202 44.839 45.100 -0.099 0.000 0.843 84 G HN 0.266 nan 8.290 nan 0.000 0.578 85 V N -0.473 119.333 119.914 -0.181 0.000 2.612 85 V HA 0.624 4.773 4.120 0.048 0.000 0.301 85 V C -0.332 175.645 176.094 -0.195 0.000 1.046 85 V CA -1.483 60.673 62.300 -0.241 0.000 0.946 85 V CB 1.867 33.475 31.823 -0.358 0.000 1.003 85 V HN 0.645 nan 8.190 nan 0.000 0.459 86 N N 1.836 120.400 118.700 -0.226 0.000 2.284 86 N HA 0.564 5.332 4.740 0.048 0.000 0.300 86 N C -0.896 174.462 175.510 -0.253 0.000 1.047 86 N CA -0.267 52.648 53.050 -0.224 0.000 0.821 86 N CB 1.948 40.300 38.487 -0.225 0.000 1.337 86 N HN 0.830 nan 8.380 nan 0.000 0.482 87 c N 0.359 118.756 118.600 -0.337 0.000 2.484 87 c HA 0.614 5.212 4.570 0.048 0.000 0.409 87 c C 0.451 174.415 174.090 -0.209 0.000 1.434 87 c CA -0.600 55.470 56.329 -0.431 0.000 1.913 87 c CB 1.784 43.549 42.510 -1.241 0.000 2.028 87 c HN 0.450 nan 8.230 nan 0.000 0.516 88 V N 1.695 121.605 119.914 -0.006 0.000 2.656 88 V HA 0.476 4.625 4.120 0.048 0.000 0.307 88 V C -0.939 175.383 176.094 0.380 0.000 1.051 88 V CA -0.333 62.132 62.300 0.275 0.000 0.893 88 V CB 1.846 33.930 31.823 0.434 0.000 0.999 88 V HN 1.064 nan 8.190 nan 0.000 0.426 89 D N 3.432 124.065 120.400 0.388 0.000 2.411 89 D HA 0.171 4.840 4.640 0.048 0.000 0.251 89 D C 0.336 176.771 176.300 0.225 0.000 1.201 89 D CA -0.327 53.860 54.000 0.312 0.000 0.996 89 D CB 0.683 41.636 40.800 0.254 0.000 1.101 89 D HN 0.422 nan 8.370 nan 0.000 0.504 90 D N -0.491 120.026 120.400 0.195 0.000 2.363 90 D HA 0.011 4.680 4.640 0.048 0.000 0.226 90 D C 0.449 176.882 176.300 0.221 0.000 1.020 90 D CA 0.204 54.331 54.000 0.211 0.000 0.892 90 D CB -0.314 40.625 40.800 0.232 0.000 0.900 90 D HN 0.320 nan 8.370 nan 0.000 0.531 91 c N -0.575 118.146 118.600 0.201 0.000 2.974 91 c HA 0.421 5.020 4.570 0.048 0.000 0.282 91 c C 1.707 175.740 174.090 -0.095 0.000 1.292 91 c CA 0.172 56.587 56.329 0.144 0.000 1.710 91 c CB -0.554 42.127 42.510 0.284 0.000 2.036 91 c HN 0.498 nan 8.230 nan 0.000 0.629 92 G N 1.073 109.855 108.800 -0.030 0.000 2.136 92 G HA2 -0.166 3.822 3.960 0.048 0.000 0.242 92 G HA3 -0.166 3.822 3.960 0.048 0.000 0.242 92 G C -0.195 174.607 174.900 -0.164 0.000 0.989 92 G CA -0.186 44.867 45.100 -0.077 0.000 0.682 92 G HN 0.669 nan 8.290 nan 0.000 0.522 93 H N 1.162 120.350 119.070 0.196 0.000 2.527 93 H HA 0.463 5.047 4.556 0.046 0.000 0.321 93 H C 0.809 176.246 175.328 0.182 0.000 1.087 93 H CA 0.551 56.706 56.048 0.178 0.000 1.337 93 H CB 1.120 30.978 29.762 0.160 0.000 1.440 93 H HN 0.382 nan 8.280 nan 0.000 0.490 94 T N 1.637 116.332 114.554 0.235 0.000 2.832 94 T HA 0.587 4.966 4.350 0.048 0.000 0.296 94 T C 0.480 175.238 174.700 0.096 0.000 0.968 94 T CA -0.633 61.535 62.100 0.113 0.000 1.107 94 T CB 0.338 69.181 68.868 -0.042 0.000 0.916 94 T HN 0.392 nan 8.240 nan 0.000 0.517 95 I N 3.582 124.189 120.570 0.062 0.000 2.619 95 I HA 0.363 4.562 4.170 0.048 0.000 0.292 95 I C -2.606 173.518 176.117 0.012 0.000 1.100 95 I CA -3.132 58.222 61.300 0.091 0.000 1.043 95 I CB 2.937 41.080 38.000 0.238 0.000 1.239 95 I HN 0.376 nan 8.210 nan 0.000 0.420 96 P HA -0.033 nan 4.420 nan 0.000 0.261 96 P C -0.843 176.462 177.300 0.008 0.000 1.183 96 P CA -0.087 63.003 63.100 -0.017 0.000 0.761 96 P CB 0.053 31.752 31.700 -0.002 0.000 0.785 97 c N 3.239 121.806 118.600 -0.055 0.000 2.822 97 c HA 0.764 5.363 4.570 0.048 0.000 0.341 97 c C -2.564 171.508 174.090 -0.031 0.000 1.301 97 c CA -3.110 53.211 56.329 -0.014 0.000 1.706 97 c CB 0.475 42.933 42.510 -0.086 0.000 2.178 97 c HN 0.322 nan 8.230 nan 0.000 0.481 98 P HA 0.471 nan 4.420 nan 0.000 0.265 98 P C 0.415 177.683 177.300 -0.053 0.000 1.193 98 P CA 2.101 65.190 63.100 -0.018 0.000 0.765 98 P CB -0.026 31.676 31.700 0.003 0.000 0.823 99 G N 0.947 109.712 108.800 -0.059 0.000 2.423 99 G HA2 0.423 4.411 3.960 0.048 0.000 0.684 99 G HA3 0.423 4.411 3.960 0.048 0.000 0.684 99 G C -0.863 173.974 174.900 -0.105 0.000 1.309 99 G CA -0.464 44.589 45.100 -0.079 0.000 0.950 99 G HN 0.751 nan 8.290 nan 0.000 0.587 100 G N -1.712 107.025 108.800 -0.106 0.000 2.660 100 G HA2 0.765 4.753 3.960 0.048 0.000 0.294 100 G HA3 0.765 4.753 3.960 0.048 0.000 0.294 100 G C -0.716 174.119 174.900 -0.108 0.000 1.369 100 G CA 0.041 45.074 45.100 -0.111 0.000 0.912 100 G HN 1.478 nan 8.290 nan 0.000 0.479 101 V N 1.948 121.802 119.914 -0.099 0.000 2.530 101 V HA 0.178 4.326 4.120 0.048 0.000 0.282 101 V C 0.234 176.372 176.094 0.073 0.000 1.048 101 V CA -0.642 61.656 62.300 -0.005 0.000 0.997 101 V CB 1.105 32.948 31.823 0.033 0.000 0.987 101 V HN 0.735 nan 8.190 nan 0.000 0.477 102 H N 6.444 125.551 119.070 0.062 0.000 2.934 102 H HA 0.245 4.829 4.556 0.047 0.000 0.273 102 H C 1.062 176.437 175.328 0.078 0.000 1.121 102 H CA -0.405 55.677 56.048 0.057 0.000 1.451 102 H CB 0.710 30.506 29.762 0.056 0.000 1.469 102 H HN 0.490 nan 8.280 nan 0.000 0.476 103 R N 3.282 123.903 120.500 0.203 0.000 2.237 103 R HA -0.083 4.286 4.340 0.048 0.000 0.219 103 R C 1.093 177.506 176.300 0.188 0.000 1.080 103 R CA 0.727 56.922 56.100 0.159 0.000 0.995 103 R CB 0.192 30.520 30.300 0.046 0.000 0.875 103 R HN 0.621 nan 8.270 nan 0.000 0.462 104 Q N -0.566 119.435 119.800 0.334 0.000 2.390 104 Q HA 0.144 4.512 4.340 0.048 0.000 0.216 104 Q C 0.792 176.815 176.000 0.039 0.000 0.916 104 Q CA 0.844 56.745 55.803 0.163 0.000 0.911 104 Q CB 0.254 29.092 28.738 0.166 0.000 1.035 104 Q HN 0.390 nan 8.270 nan 0.000 0.541 105 N N -0.359 118.289 118.700 -0.088 0.000 2.214 105 N HA 0.138 4.906 4.740 0.048 0.000 0.214 105 N C -0.490 174.965 175.510 -0.092 0.000 1.132 105 N CA -0.188 52.694 53.050 -0.279 0.000 0.856 105 N CB 0.780 38.822 38.487 -0.742 0.000 1.020 105 N HN -0.056 nan 8.380 nan 0.000 0.509 106 S N 1.291 117.040 115.700 0.082 0.000 2.549 106 S HA 0.021 4.519 4.470 0.048 0.000 0.286 106 S C -0.046 174.585 174.600 0.053 0.000 1.314 106 S CA -0.290 58.038 58.200 0.214 0.000 1.062 106 S CB 0.290 63.793 63.200 0.506 0.000 0.865 106 S HN 0.246 nan 8.310 nan 0.000 0.498 107 N N 3.721 122.478 118.700 0.095 0.000 2.609 107 N HA 0.304 5.073 4.740 0.048 0.000 0.234 107 N C -0.747 174.768 175.510 0.009 0.000 1.001 107 N CA -0.467 52.574 53.050 -0.016 0.000 0.926 107 N CB 0.187 38.683 38.487 0.016 0.000 1.130 107 N HN 0.869 nan 8.380 nan 0.000 0.510 108 H N 0.354 119.353 119.070 -0.118 0.000 2.990 108 H HA 0.777 5.362 4.556 0.049 0.000 0.343 108 H C -1.879 173.316 175.328 -0.222 0.000 1.270 108 H CA -1.273 54.590 56.048 -0.308 0.000 1.118 108 H CB 1.172 30.408 29.762 -0.877 0.000 1.861 108 H HN 0.339 nan 8.280 nan 0.000 0.544 109 A N 1.637 124.437 122.820 -0.033 0.000 2.357 109 A HA 0.405 4.754 4.320 0.048 0.000 0.295 109 A C -0.518 177.086 177.584 0.033 0.000 1.121 109 A CA -0.701 51.336 52.037 0.000 0.000 0.742 109 A CB 0.948 19.941 19.000 -0.012 0.000 1.181 109 A HN 0.640 nan 8.150 nan 0.000 0.454 110 T N 3.278 117.882 114.554 0.084 0.000 2.799 110 T HA 0.313 4.692 4.350 0.048 0.000 0.296 110 T C 0.305 175.062 174.700 0.095 0.000 0.947 110 T CA 0.158 62.303 62.100 0.077 0.000 1.141 110 T CB 0.111 69.028 68.868 0.082 0.000 0.891 110 T HN 0.479 nan 8.240 nan 0.000 0.533 111 R N 1.797 122.378 120.500 0.135 0.000 2.701 111 R HA 0.126 4.494 4.340 0.048 0.000 0.281 111 R C 0.314 176.720 176.300 0.178 0.000 1.367 111 R CA -0.401 55.773 56.100 0.123 0.000 1.510 111 R CB -0.179 30.166 30.300 0.076 0.000 1.306 111 R HN 0.715 nan 8.270 nan 0.000 0.682 112 H N 1.150 120.293 119.070 0.122 0.000 2.389 112 H HA -0.014 4.559 4.556 0.028 0.000 0.299 112 H C 1.160 176.571 175.328 0.139 0.000 1.081 112 H CA 2.236 58.392 56.048 0.178 0.000 1.345 112 H CB 0.692 30.539 29.762 0.141 0.000 1.393 112 H HN 0.376 nan 8.280 nan 0.000 0.520 113 E N -0.558 119.688 120.200 0.078 0.000 2.028 113 E HA -0.110 4.269 4.350 0.048 0.000 0.191 113 E C 2.085 178.656 176.600 -0.048 0.000 0.988 113 E CA 1.133 57.535 56.400 0.003 0.000 0.799 113 E CB -0.068 29.659 29.700 0.045 0.000 0.755 113 E HN 0.376 nan 8.360 nan 0.000 0.447 114 I N 0.929 121.482 120.570 -0.029 0.000 2.252 114 I HA -0.202 3.997 4.170 0.048 0.000 0.245 114 I C 1.860 177.910 176.117 -0.112 0.000 1.102 114 I CA 1.287 62.556 61.300 -0.051 0.000 1.385 114 I CB -0.018 37.965 38.000 -0.028 0.000 1.064 114 I HN 0.065 nan 8.210 nan 0.000 0.414 115 L N -0.634 120.502 121.223 -0.145 0.000 2.056 115 L HA -0.148 4.221 4.340 0.048 0.000 0.207 115 L C 2.500 179.102 176.870 -0.446 0.000 1.078 115 L CA 1.244 55.895 54.840 -0.316 0.000 0.749 115 L CB -0.763 41.109 42.059 -0.312 0.000 0.901 115 L HN 0.122 nan 8.230 nan 0.000 0.433 116 S N -0.085 115.422 115.700 -0.322 0.000 2.382 116 S HA -0.220 4.279 4.470 0.048 0.000 0.228 116 S C 1.942 176.453 174.600 -0.149 0.000 1.027 116 S CA 1.530 59.594 58.200 -0.227 0.000 0.991 116 S CB -0.168 62.884 63.200 -0.247 0.000 0.823 116 S HN 0.238 nan 8.310 nan 0.000 0.469 117 K N 1.756 122.081 120.400 -0.125 0.000 2.057 117 K HA 0.071 4.419 4.320 0.048 0.000 0.207 117 K C 1.811 178.362 176.600 -0.083 0.000 1.049 117 K CA 1.171 57.411 56.287 -0.079 0.000 0.931 117 K CB -0.579 31.886 32.500 -0.058 0.000 0.714 117 K HN 0.304 nan 8.250 nan 0.000 0.440 118 L N -0.118 121.034 121.223 -0.119 0.000 2.083 118 L HA -0.169 4.199 4.340 0.048 0.000 0.209 118 L C 2.230 179.042 176.870 -0.096 0.000 1.083 118 L CA 0.923 55.700 54.840 -0.105 0.000 0.752 118 L CB -0.459 41.518 42.059 -0.136 0.000 0.899 118 L HN 0.017 nan 8.230 nan 0.000 0.433 119 V N 0.038 119.856 119.914 -0.160 0.000 2.255 119 V HA -0.298 3.851 4.120 0.048 0.000 0.247 119 V C 2.369 178.449 176.094 -0.023 0.000 1.051 119 V CA 1.971 64.212 62.300 -0.098 0.000 1.018 119 V CB -0.556 31.200 31.823 -0.111 0.000 0.641 119 V HN 0.471 nan 8.190 nan 0.000 0.445 120 E N -0.020 120.161 120.200 -0.030 0.000 2.070 120 E HA -0.286 4.092 4.350 0.048 0.000 0.197 120 E C 2.229 178.824 176.600 -0.008 0.000 1.004 120 E CA 1.775 58.168 56.400 -0.012 0.000 0.805 120 E CB -0.234 29.457 29.700 -0.015 0.000 0.744 120 E HN 0.694 nan 8.360 nan 0.000 0.451 121 E N 0.038 120.229 120.200 -0.015 0.000 2.077 121 E HA -0.153 4.225 4.350 0.048 0.000 0.193 121 E C 2.252 178.852 176.600 -0.000 0.000 0.989 121 E CA 0.940 57.331 56.400 -0.016 0.000 0.800 121 E CB -0.248 29.441 29.700 -0.019 0.000 0.746 121 E HN 0.352 nan 8.360 nan 0.000 0.452 122 G N 0.844 109.680 108.800 0.061 0.000 2.422 122 G HA2 -0.228 3.761 3.960 0.048 0.000 0.218 122 G HA3 -0.228 3.761 3.960 0.048 0.000 0.218 122 G C 1.738 176.750 174.900 0.187 0.000 1.146 122 G CA 0.627 45.846 45.100 0.197 0.000 0.769 122 G HN 0.119 nan 8.290 nan 0.000 0.547 123 V N 0.668 120.646 119.914 0.106 0.000 2.332 123 V HA -0.226 3.922 4.120 0.048 0.000 0.248 123 V C 3.032 179.146 176.094 0.033 0.000 1.055 123 V CA 1.961 64.312 62.300 0.086 0.000 1.038 123 V CB -0.375 31.472 31.823 0.039 0.000 0.651 123 V HN 0.327 nan 8.190 nan 0.000 0.450 124 Q N -0.157 119.631 119.800 -0.020 0.000 2.084 124 Q HA -0.174 4.194 4.340 0.048 0.000 0.202 124 Q C 2.389 178.308 176.000 -0.135 0.000 0.978 124 Q CA 1.613 57.378 55.803 -0.062 0.000 0.844 124 Q CB -0.380 28.318 28.738 -0.067 0.000 0.898 124 Q HN 0.619 nan 8.270 nan 0.000 0.426 125 R N -0.915 119.428 120.500 -0.261 0.000 2.073 125 R HA -0.012 4.356 4.340 0.048 0.000 0.229 125 R C 1.642 177.621 176.300 -0.534 0.000 1.120 125 R CA 1.085 56.845 56.100 -0.566 0.000 0.967 125 R CB 0.012 29.636 30.300 -1.126 0.000 0.862 125 R HN 0.202 nan 8.270 nan 0.000 0.436 126 F N -1.379 118.599 119.950 0.046 0.000 2.724 126 F HA 0.197 4.751 4.527 0.045 0.000 0.306 126 F C 0.770 176.624 175.800 0.089 0.000 1.100 126 F CA -0.824 57.232 58.000 0.094 0.000 1.255 126 F CB 0.177 39.281 39.000 0.174 0.000 1.072 126 F HN -0.045 nan 8.300 nan 0.000 0.589 127 c N 1.787 120.502 118.600 0.191 0.000 2.373 127 c HA 0.522 5.121 4.570 0.048 0.000 0.354 127 c C 1.004 175.151 174.090 0.095 0.000 1.249 127 c CA -0.889 55.532 56.329 0.154 0.000 1.784 127 c CB -1.150 41.437 42.510 0.127 0.000 2.408 127 c HN 0.328 nan 8.230 nan 0.000 0.542 128 S N 7.163 122.916 115.700 0.087 0.000 2.546 128 S HA 0.129 4.628 4.470 0.048 0.000 0.290 128 S C -1.207 173.441 174.600 0.080 0.000 1.262 128 S CA -0.506 57.732 58.200 0.063 0.000 1.083 128 S CB 0.693 63.910 63.200 0.030 0.000 0.859 128 S HN 0.754 nan 8.310 nan 0.000 0.495 129 P HA -0.090 nan 4.420 nan 0.000 0.219 129 P C 0.443 177.678 177.300 -0.109 0.000 1.146 129 P CA 1.281 64.345 63.100 -0.060 0.000 0.808 129 P CB -0.040 31.566 31.700 -0.157 0.000 0.779 130 Y N -0.628 119.651 120.300 -0.036 0.000 2.163 130 Y HA -0.184 4.395 4.550 0.048 0.000 0.288 130 Y C 2.778 178.654 175.900 -0.040 0.000 1.136 130 Y CA 1.322 59.392 58.100 -0.051 0.000 1.147 130 Y CB -1.041 37.382 38.460 -0.062 0.000 0.987 130 Y HN -0.069 nan 8.280 nan 0.000 0.509 131 Q N 0.582 120.480 119.800 0.164 0.000 2.079 131 Q HA -0.120 4.248 4.340 0.048 0.000 0.200 131 Q C 2.324 178.399 176.000 0.125 0.000 0.974 131 Q CA 1.720 57.609 55.803 0.144 0.000 0.840 131 Q CB -0.574 28.271 28.738 0.178 0.000 0.898 131 Q HN 0.396 nan 8.270 nan 0.000 0.430 132 A N -0.504 122.381 122.820 0.109 0.000 1.908 132 A HA -0.207 4.142 4.320 0.048 0.000 0.218 132 A C 2.319 179.947 177.584 0.074 0.000 1.181 132 A CA 1.975 54.077 52.037 0.108 0.000 0.627 132 A CB -1.172 17.871 19.000 0.071 0.000 0.818 132 A HN 0.451 nan 8.150 nan 0.000 0.445 133 S N -0.589 115.124 115.700 0.020 0.000 2.356 133 S HA -0.047 4.451 4.470 0.048 0.000 0.223 133 S C 2.212 176.831 174.600 0.032 0.000 1.032 133 S CA 1.600 59.800 58.200 -0.000 0.000 1.005 133 S CB -0.501 62.657 63.200 -0.069 0.000 0.867 133 S HN 0.836 nan 8.310 nan 0.000 0.449 134 A N 2.013 124.837 122.820 0.006 0.000 1.902 134 A HA -0.124 4.224 4.320 0.048 0.000 0.217 134 A C 2.009 179.671 177.584 0.130 0.000 1.181 134 A CA 1.849 53.889 52.037 0.003 0.000 0.623 134 A CB -0.911 18.022 19.000 -0.112 0.000 0.818 134 A HN 0.602 nan 8.150 nan 0.000 0.443 135 N N -0.181 118.592 118.700 0.121 0.000 2.120 135 N HA -0.154 4.615 4.740 0.048 0.000 0.188 135 N C 1.683 177.260 175.510 0.111 0.000 1.024 135 N CA 1.654 54.767 53.050 0.106 0.000 0.852 135 N CB -0.350 38.196 38.487 0.099 0.000 1.003 135 N HN 0.724 nan 8.380 nan 0.000 0.424 136 K N -0.018 120.452 120.400 0.117 0.000 2.057 136 K HA -0.181 4.168 4.320 0.048 0.000 0.206 136 K C 2.171 178.821 176.600 0.084 0.000 1.050 136 K CA 0.866 57.208 56.287 0.092 0.000 0.935 136 K CB -0.333 32.211 32.500 0.074 0.000 0.715 136 K HN 0.162 nan 8.250 nan 0.000 0.439 137 Y N 1.213 121.515 120.300 0.003 0.000 2.081 137 Y HA -0.377 4.202 4.550 0.049 0.000 0.280 137 Y C 2.245 178.156 175.900 0.018 0.000 1.163 137 Y CA 2.053 60.149 58.100 -0.006 0.000 1.135 137 Y CB -0.664 37.787 38.460 -0.016 0.000 0.970 137 Y HN 0.184 nan 8.280 nan 0.000 0.498 138 c N 0.377 119.036 118.600 0.098 0.000 2.429 138 c HA -0.186 4.413 4.570 0.048 0.000 0.277 138 c C 2.611 176.711 174.090 0.015 0.000 1.262 138 c CA 1.721 58.101 56.329 0.085 0.000 1.733 138 c CB -1.675 40.977 42.510 0.237 0.000 2.010 138 c HN 0.754 nan 8.230 nan 0.000 0.483 139 N N 0.901 119.612 118.700 0.018 0.000 2.188 139 N HA -0.110 4.658 4.740 0.048 0.000 0.184 139 N C 1.154 176.625 175.510 -0.065 0.000 1.018 139 N CA 1.449 54.508 53.050 0.014 0.000 0.858 139 N CB -0.244 38.273 38.487 0.051 0.000 0.989 139 N HN 0.399 nan 8.380 nan 0.000 0.426 140 D N -0.056 120.270 120.400 -0.123 0.000 2.117 140 D HA -0.132 4.537 4.640 0.048 0.000 0.197 140 D C 1.670 177.785 176.300 -0.308 0.000 0.987 140 D CA 1.004 54.896 54.000 -0.179 0.000 0.829 140 D CB -0.075 40.622 40.800 -0.172 0.000 0.961 140 D HN 0.353 nan 8.370 nan 0.000 0.460 141 K N -1.081 119.030 120.400 -0.483 0.000 2.067 141 K HA 0.007 4.355 4.320 0.048 0.000 0.203 141 K C -0.184 175.839 176.600 -0.961 0.000 1.048 141 K CA 0.585 56.389 56.287 -0.805 0.000 0.954 141 K CB 0.246 32.099 32.500 -1.078 0.000 0.737 141 K HN -0.020 nan 8.250 nan 0.000 0.444 142 F N 1.524 121.321 119.950 -0.254 0.000 2.676 142 F HA 0.349 4.903 4.527 0.045 0.000 0.371 142 F C -2.470 173.269 175.800 -0.101 0.000 1.141 142 F CA -2.921 54.934 58.000 -0.242 0.000 1.133 142 F CB 1.330 40.119 39.000 -0.351 0.000 1.376 142 F HN -0.139 nan 8.300 nan 0.000 0.491 143 P HA 0.145 nan 4.420 nan 0.000 0.262 143 P C 0.956 178.314 177.300 0.097 0.000 1.182 143 P CA 1.290 64.418 63.100 0.047 0.000 0.761 143 P CB 0.690 32.402 31.700 0.020 0.000 0.795 144 G N 1.601 110.460 108.800 0.098 0.000 2.213 144 G HA2 -0.214 3.774 3.960 0.048 0.000 0.236 144 G HA3 -0.214 3.774 3.960 0.048 0.000 0.236 144 G C 0.350 175.325 174.900 0.125 0.000 0.991 144 G CA 0.254 45.422 45.100 0.112 0.000 0.629 144 G HN 0.793 nan 8.290 nan 0.000 0.517 145 T N -0.160 114.482 114.554 0.147 0.000 2.899 145 T HA 0.720 5.099 4.350 0.048 0.000 0.284 145 T C 0.513 175.271 174.700 0.096 0.000 1.004 145 T CA -0.047 62.153 62.100 0.167 0.000 1.043 145 T CB 2.071 71.089 68.868 0.250 0.000 1.013 145 T HN 1.415 nan 8.240 nan 0.000 0.518 146 I N -1.679 118.958 120.570 0.111 0.000 3.002 146 I HA 0.847 5.046 4.170 0.048 0.000 0.310 146 I C -0.487 175.767 176.117 0.228 0.000 1.087 146 I CA -1.951 59.377 61.300 0.047 0.000 1.017 146 I CB 1.860 39.784 38.000 -0.127 0.000 1.226 146 I HN 0.834 nan 8.210 nan 0.000 0.443 147 A N 3.835 126.805 122.820 0.250 0.000 2.301 147 A HA 0.841 5.190 4.320 0.048 0.000 0.298 147 A C -0.297 177.584 177.584 0.494 0.000 1.185 147 A CA -0.586 51.700 52.037 0.415 0.000 0.830 147 A CB 0.540 19.765 19.000 0.375 0.000 1.112 147 A HN 0.712 nan 8.150 nan 0.000 0.508 148 R N 0.722 121.559 120.500 0.561 0.000 2.774 148 R HA 0.395 4.764 4.340 0.048 0.000 0.272 148 R C -0.954 175.353 176.300 0.011 0.000 1.000 148 R CA -0.811 55.445 56.100 0.260 0.000 0.906 148 R CB 1.905 32.239 30.300 0.056 0.000 1.227 148 R HN 0.842 nan 8.270 nan 0.000 0.468 149 R N 1.008 121.105 120.500 -0.671 0.000 2.280 149 R HA 0.383 4.751 4.340 0.048 0.000 0.326 149 R C -0.684 175.417 176.300 -0.332 0.000 1.080 149 R CA 0.140 55.748 56.100 -0.819 0.000 1.002 149 R CB 0.478 29.859 30.300 -1.532 0.000 1.136 149 R HN 0.633 nan 8.270 nan 0.000 0.509 150 S N 2.125 117.771 115.700 -0.089 0.000 2.880 150 S HA 0.478 4.977 4.470 0.048 0.000 0.308 150 S C -1.416 173.189 174.600 0.007 0.000 1.195 150 S CA -0.877 57.285 58.200 -0.063 0.000 0.866 150 S CB 0.920 64.007 63.200 -0.188 0.000 1.254 150 S HN 0.426 nan 8.310 nan 0.000 0.571 151 K N 0.887 121.266 120.400 -0.035 0.000 2.126 151 K HA 0.481 4.830 4.320 0.048 0.000 0.257 151 K C 0.645 177.222 176.600 -0.038 0.000 1.007 151 K CA -0.272 55.994 56.287 -0.036 0.000 0.928 151 K CB 0.561 33.028 32.500 -0.056 0.000 1.013 151 K HN 0.694 nan 8.250 nan 0.000 0.473 152 G N 0.394 109.155 108.800 -0.065 0.000 2.890 152 G HA2 0.333 4.321 3.960 0.048 0.000 0.189 152 G HA3 0.333 4.321 3.960 0.048 0.000 0.189 152 G C -1.122 173.852 174.900 0.122 0.000 1.342 152 G CA -0.502 44.537 45.100 -0.101 0.000 1.026 152 G HN 0.434 nan 8.290 nan 0.000 0.579 153 F N 1.069 121.103 119.950 0.139 0.000 2.445 153 F HA 0.466 5.022 4.527 0.047 0.000 0.359 153 F C 1.081 176.910 175.800 0.048 0.000 1.101 153 F CA 0.418 58.483 58.000 0.107 0.000 1.177 153 F CB 0.720 39.786 39.000 0.110 0.000 1.110 153 F HN 0.964 nan 8.300 nan 0.000 0.522 154 G N 4.244 112.634 108.800 -0.683 0.000 2.273 154 G HA2 -0.323 3.666 3.960 0.048 0.000 0.280 154 G HA3 -0.323 3.666 3.960 0.048 0.000 0.280 154 G C -0.563 174.190 174.900 -0.244 0.000 1.047 154 G CA 0.340 45.068 45.100 -0.620 0.000 0.869 154 G HN 0.958 nan 8.290 nan 0.000 0.502 155 N N -0.086 118.524 118.700 -0.150 0.000 2.599 155 N HA 0.187 4.956 4.740 0.048 0.000 0.283 155 N C 0.497 175.964 175.510 -0.071 0.000 1.160 155 N CA -0.223 52.779 53.050 -0.079 0.000 0.869 155 N CB 0.635 39.103 38.487 -0.032 0.000 1.448 155 N HN 0.193 nan 8.380 nan 0.000 0.535 156 N N 2.515 121.172 118.700 -0.071 0.000 2.313 156 N HA 0.055 4.824 4.740 0.048 0.000 0.207 156 N C 0.321 175.800 175.510 -0.052 0.000 1.141 156 N CA 0.092 53.104 53.050 -0.064 0.000 0.830 156 N CB 0.468 38.914 38.487 -0.068 0.000 1.008 156 N HN 0.200 nan 8.380 nan 0.000 0.481 157 V N -0.405 119.483 119.914 -0.043 0.000 2.840 157 V HA 0.125 4.273 4.120 0.048 0.000 0.234 157 V C 0.715 176.791 176.094 -0.031 0.000 1.159 157 V CA 0.054 62.333 62.300 -0.035 0.000 1.194 157 V CB -0.343 31.463 31.823 -0.029 0.000 0.971 157 V HN 0.298 nan 8.190 nan 0.000 0.494 158 E N 1.748 121.933 120.200 -0.025 0.000 2.366 158 E HA 0.253 4.632 4.350 0.048 0.000 0.266 158 E C -0.660 175.923 176.600 -0.029 0.000 1.015 158 E CA -0.096 56.293 56.400 -0.019 0.000 0.906 158 E CB 1.117 30.813 29.700 -0.006 0.000 0.979 158 E HN 0.376 nan 8.360 nan 0.000 0.443 159 V N 1.171 121.062 119.914 -0.037 0.000 2.667 159 V HA 0.969 5.117 4.120 0.048 0.000 0.308 159 V C -0.368 175.687 176.094 -0.064 0.000 1.048 159 V CA -0.385 61.878 62.300 -0.063 0.000 0.928 159 V CB 1.353 33.120 31.823 -0.094 0.000 1.004 159 V HN 0.778 nan 8.190 nan 0.000 0.444 160 A N 2.366 125.140 122.820 -0.077 0.000 2.612 160 A HA 0.704 5.053 4.320 0.048 0.000 0.293 160 A C -1.606 175.949 177.584 -0.048 0.000 1.075 160 A CA -0.807 51.205 52.037 -0.041 0.000 0.680 160 A CB 1.026 20.044 19.000 0.029 0.000 1.279 160 A HN 0.959 nan 8.150 nan 0.000 0.411 161 W N 1.506 122.833 121.300 0.046 0.000 2.368 161 W HA 0.548 5.236 4.660 0.046 0.000 0.316 161 W C 0.828 177.360 176.519 0.023 0.000 1.375 161 W CA 0.543 57.922 57.345 0.056 0.000 1.261 161 W CB 0.700 30.185 29.460 0.041 0.000 1.298 161 W HN 0.593 nan 8.180 nan 0.000 0.539 162 R N 2.877 123.516 120.500 0.232 0.000 2.771 162 R HA 0.535 4.903 4.340 0.048 0.000 0.274 162 R C -1.482 174.803 176.300 -0.026 0.000 0.987 162 R CA -1.098 54.964 56.100 -0.063 0.000 0.908 162 R CB 1.313 31.250 30.300 -0.605 0.000 1.213 162 R HN 0.238 nan 8.270 nan 0.000 0.468 163 c N 2.401 121.013 118.600 0.021 0.000 2.281 163 c HA 0.374 4.973 4.570 0.048 0.000 0.336 163 c C -0.582 173.507 174.090 -0.001 0.000 1.217 163 c CA -0.604 55.809 56.329 0.140 0.000 1.730 163 c CB -1.502 41.195 42.510 0.312 0.000 2.338 163 c HN 0.550 nan 8.230 nan 0.000 0.521 164 Y N 1.546 121.945 120.300 0.164 0.000 2.330 164 Y HA 0.276 4.854 4.550 0.046 0.000 0.336 164 Y C 0.936 176.898 175.900 0.104 0.000 1.036 164 Y CA -0.337 57.830 58.100 0.111 0.000 1.125 164 Y CB 0.666 39.171 38.460 0.075 0.000 1.194 164 Y HN 0.605 nan 8.280 nan 0.000 0.469 165 E N 3.594 123.931 120.200 0.228 0.000 2.417 165 E HA -0.034 4.344 4.350 0.048 0.000 0.261 165 E C 0.540 177.237 176.600 0.162 0.000 1.000 165 E CA 0.020 56.524 56.400 0.173 0.000 0.919 165 E CB 0.766 30.536 29.700 0.115 0.000 0.955 165 E HN 0.705 nan 8.360 nan 0.000 0.455 166 K N 2.211 122.691 120.400 0.133 0.000 2.152 166 K HA -0.206 4.143 4.320 0.048 0.000 0.206 166 K C 1.910 178.556 176.600 0.077 0.000 1.048 166 K CA 1.249 57.601 56.287 0.108 0.000 0.933 166 K CB -0.087 32.477 32.500 0.107 0.000 0.721 166 K HN 0.498 nan 8.250 nan 0.000 0.447 167 A N 1.520 124.379 122.820 0.065 0.000 2.070 167 A HA -0.145 4.204 4.320 0.048 0.000 0.220 167 A C 2.083 179.692 177.584 0.042 0.000 1.159 167 A CA 1.895 53.956 52.037 0.041 0.000 0.656 167 A CB -0.461 18.558 19.000 0.032 0.000 0.800 167 A HN 0.388 nan 8.150 nan 0.000 0.453 168 S N -1.214 114.525 115.700 0.065 0.000 2.558 168 S HA 0.340 4.839 4.470 0.048 0.000 0.217 168 S C 0.488 175.102 174.600 0.024 0.000 0.975 168 S CA -0.350 57.891 58.200 0.068 0.000 0.912 168 S CB -0.450 62.828 63.200 0.131 0.000 0.776 168 S HN 0.353 nan 8.310 nan 0.000 0.526 169 L N 1.167 122.392 121.223 0.003 0.000 2.387 169 L HA 0.577 4.946 4.340 0.048 0.000 0.266 169 L C -0.474 176.389 176.870 -0.012 0.000 1.059 169 L CA -0.971 53.836 54.840 -0.055 0.000 0.801 169 L CB 1.312 43.327 42.059 -0.074 0.000 1.223 169 L HN 0.150 nan 8.230 nan 0.000 0.456 170 L N 0.862 122.069 121.223 -0.027 0.000 2.343 170 L HA 0.231 4.599 4.340 0.048 0.000 0.278 170 L C 0.067 176.964 176.870 0.045 0.000 0.996 170 L CA -0.507 54.343 54.840 0.017 0.000 0.831 170 L CB 1.642 43.697 42.059 -0.007 0.000 1.232 170 L HN 0.512 nan 8.230 nan 0.000 0.413 171 Y N 2.275 122.553 120.300 -0.038 0.000 2.274 171 Y HA -0.260 4.319 4.550 0.050 0.000 0.290 171 Y C 2.527 178.419 175.900 -0.013 0.000 1.145 171 Y CA 2.047 60.125 58.100 -0.037 0.000 1.203 171 Y CB 0.366 38.820 38.460 -0.010 0.000 0.984 171 Y HN 0.753 nan 8.280 nan 0.000 0.533 172 S N -1.242 114.526 115.700 0.113 0.000 2.555 172 S HA 0.034 4.532 4.470 0.048 0.000 0.230 172 S C 0.387 175.018 174.600 0.052 0.000 0.978 172 S CA 0.255 58.501 58.200 0.076 0.000 0.934 172 S CB -0.763 62.483 63.200 0.077 0.000 0.766 172 S HN -0.011 nan 8.310 nan 0.000 0.533 173 V N 2.614 122.533 119.914 0.008 0.000 2.350 173 V HA 0.379 4.528 4.120 0.048 0.000 0.276 173 V C -0.712 175.384 176.094 0.002 0.000 1.028 173 V CA -0.921 61.385 62.300 0.010 0.000 0.860 173 V CB 0.035 31.837 31.823 -0.034 0.000 0.990 173 V HN 0.316 nan 8.190 nan 0.000 0.453 174 Y N 3.133 123.358 120.300 -0.124 0.000 2.309 174 Y HA 0.606 5.185 4.550 0.050 0.000 0.327 174 Y C 0.572 176.446 175.900 -0.043 0.000 1.172 174 Y CA 0.147 58.190 58.100 -0.096 0.000 1.280 174 Y CB 1.378 39.775 38.460 -0.104 0.000 1.234 174 Y HN 0.756 nan 8.280 nan 0.000 0.512 175 A N 2.712 125.564 122.820 0.052 0.000 2.515 175 A HA 0.466 4.815 4.320 0.048 0.000 0.296 175 A C -0.846 176.788 177.584 0.082 0.000 1.094 175 A CA -1.017 51.050 52.037 0.051 0.000 0.718 175 A CB 1.077 20.013 19.000 -0.107 0.000 1.307 175 A HN 0.707 nan 8.150 nan 0.000 0.408 176 E N -0.182 120.012 120.200 -0.011 0.000 2.414 176 E HA 0.336 4.714 4.350 0.048 0.000 0.263 176 E C -0.079 176.388 176.600 -0.222 0.000 1.000 176 E CA 0.109 56.339 56.400 -0.283 0.000 0.914 176 E CB 0.173 29.636 29.700 -0.396 0.000 0.948 176 E HN 0.815 nan 8.360 nan 0.000 0.444 177 c N 1.550 120.119 118.600 -0.052 0.000 3.318 177 c HA 0.894 5.493 4.570 0.048 0.000 0.329 177 c C -0.186 174.122 174.090 0.362 0.000 1.449 177 c CA -0.811 55.675 56.329 0.261 0.000 1.397 177 c CB 0.469 43.128 42.510 0.248 0.000 1.810 177 c HN 0.806 nan 8.230 nan 0.000 0.449 178 A N 1.676 124.735 122.820 0.398 0.000 2.289 178 A HA 0.686 5.035 4.320 0.048 0.000 0.298 178 A C 0.540 178.158 177.584 0.057 0.000 1.208 178 A CA 0.420 52.597 52.037 0.233 0.000 0.845 178 A CB 0.001 19.100 19.000 0.166 0.000 1.125 178 A HN 1.866 nan 8.150 nan 0.000 0.517 179 S N 2.147 117.802 115.700 -0.076 0.000 2.617 179 S HA 0.070 4.569 4.470 0.048 0.000 0.259 179 S C 0.838 175.242 174.600 -0.327 0.000 1.301 179 S CA 0.131 58.059 58.200 -0.454 0.000 0.984 179 S CB 0.247 63.146 63.200 -0.501 0.000 0.954 179 S HN 0.869 nan 8.310 nan 0.000 0.572 180 N N -0.730 117.753 118.700 -0.363 0.000 2.515 180 N HA 0.032 4.801 4.740 0.048 0.000 0.191 180 N C 0.419 175.879 175.510 -0.084 0.000 1.182 180 N CA 0.068 53.069 53.050 -0.082 0.000 0.879 180 N CB -1.032 37.407 38.487 -0.080 0.000 0.984 180 N HN 0.490 nan 8.380 nan 0.000 0.453 181 c N -0.997 117.407 118.600 -0.327 0.000 3.104 181 c HA 0.594 5.192 4.570 0.048 0.000 0.284 181 c C 1.482 175.054 174.090 -0.864 0.000 1.326 181 c CA -0.248 55.841 56.329 -0.400 0.000 1.725 181 c CB -1.020 41.370 42.510 -0.199 0.000 2.156 181 c HN 0.605 nan 8.230 nan 0.000 0.638 182 G N 2.702 110.716 108.800 -1.310 0.000 2.221 182 G HA2 -0.198 3.791 3.960 0.048 0.000 0.265 182 G HA3 -0.198 3.791 3.960 0.048 0.000 0.265 182 G C 0.080 174.754 174.900 -0.376 0.000 1.041 182 G CA 0.823 45.284 45.100 -1.065 0.000 0.807 182 G HN 0.686 nan 8.290 nan 0.000 0.502 183 T N -3.462 110.955 114.554 -0.229 0.000 2.910 183 T HA 0.711 5.089 4.350 0.048 0.000 0.287 183 T C 0.390 175.129 174.700 0.065 0.000 1.050 183 T CA 0.131 62.203 62.100 -0.046 0.000 1.011 183 T CB 1.641 70.501 68.868 -0.014 0.000 1.195 183 T HN 0.482 nan 8.240 nan 0.000 0.540 184 T N 2.291 116.901 114.554 0.093 0.000 2.905 184 T HA 0.191 4.570 4.350 0.048 0.000 0.299 184 T C -0.802 173.991 174.700 0.156 0.000 1.024 184 T CA -0.022 62.110 62.100 0.053 0.000 1.151 184 T CB -0.360 68.521 68.868 0.022 0.000 0.987 184 T HN 0.498 nan 8.240 nan 0.000 0.535 185 W N 2.418 123.508 121.300 -0.350 0.000 3.042 185 W HA 0.463 5.151 4.660 0.047 0.000 0.342 185 W C -2.061 174.083 176.519 -0.626 0.000 1.240 185 W CA -1.153 56.024 57.345 -0.280 0.000 1.166 185 W CB 1.838 31.265 29.460 -0.056 0.000 1.469 185 W HN 0.531 nan 8.180 nan 0.000 0.579 186 Y N 1.476 121.740 120.300 -0.060 0.000 2.442 186 Y HA 0.520 5.099 4.550 0.048 0.000 0.344 186 Y C -0.011 175.958 175.900 0.115 0.000 0.976 186 Y CA -0.544 57.586 58.100 0.049 0.000 1.040 186 Y CB 1.781 40.267 38.460 0.043 0.000 1.228 186 Y HN 0.133 nan 8.280 nan 0.000 0.451 187 c N 4.084 122.713 118.600 0.047 0.000 2.712 187 c HA 0.562 5.161 4.570 0.048 0.000 0.308 187 c C -2.391 171.148 174.090 -0.917 0.000 1.201 187 c CA -1.806 54.344 56.329 -0.299 0.000 1.554 187 c CB 2.524 45.011 42.510 -0.038 0.000 2.117 187 c HN 0.520 nan 8.230 nan 0.000 0.480 188 P HA 0.323 nan 4.420 nan 0.000 0.269 188 P C -0.023 176.951 177.300 -0.544 0.000 1.209 188 P CA 1.048 63.432 63.100 -1.193 0.000 0.776 188 P CB 0.481 31.309 31.700 -1.454 0.000 0.876 189 G N 0.709 109.297 108.800 -0.353 0.000 2.721 189 G HA2 0.290 4.279 3.960 0.048 0.000 0.462 189 G HA3 0.290 4.279 3.960 0.048 0.000 0.462 189 G C -0.226 174.557 174.900 -0.195 0.000 1.062 189 G CA -0.469 44.541 45.100 -0.149 0.000 1.233 189 G HN 0.805 nan 8.290 nan 0.000 0.545 190 G N 0.523 109.209 108.800 -0.190 0.000 2.798 190 G HA2 0.847 4.836 3.960 0.048 0.000 0.286 190 G HA3 0.847 4.836 3.960 0.048 0.000 0.286 190 G C -0.751 174.008 174.900 -0.234 0.000 1.389 190 G CA -0.999 43.960 45.100 -0.235 0.000 0.894 190 G HN 0.462 nan 8.290 nan 0.000 0.488 191 R N -0.382 119.968 120.500 -0.249 0.000 2.732 191 R HA 0.452 4.821 4.340 0.048 0.000 0.278 191 R C 0.693 176.929 176.300 -0.107 0.000 0.976 191 R CA -0.828 55.167 56.100 -0.175 0.000 0.963 191 R CB 2.070 32.256 30.300 -0.190 0.000 1.150 191 R HN 0.603 nan 8.270 nan 0.000 0.478 192 R N 0.225 120.681 120.500 -0.075 0.000 2.300 192 R HA 0.118 4.487 4.340 0.048 0.000 0.199 192 R C 0.629 176.889 176.300 -0.068 0.000 0.920 192 R CA 0.660 56.721 56.100 -0.064 0.000 1.046 192 R CB 0.370 30.638 30.300 -0.053 0.000 0.984 192 R HN 0.999 nan 8.270 nan 0.000 0.493 193 G N 2.312 111.073 108.800 -0.066 0.000 2.198 193 G HA2 -0.320 3.668 3.960 0.048 0.000 0.260 193 G HA3 -0.320 3.668 3.960 0.048 0.000 0.260 193 G C 0.385 175.212 174.900 -0.123 0.000 1.025 193 G CA 0.689 45.743 45.100 -0.078 0.000 0.769 193 G HN 0.444 nan 8.290 nan 0.000 0.507 194 T N -2.070 112.419 114.554 -0.110 0.000 2.732 194 T HA 0.567 4.946 4.350 0.048 0.000 0.287 194 T C 0.954 175.499 174.700 -0.258 0.000 0.993 194 T CA 0.367 62.381 62.100 -0.143 0.000 0.966 194 T CB 1.484 70.305 68.868 -0.077 0.000 1.047 194 T HN 0.454 nan 8.240 nan 0.000 0.527 195 S N 0.955 116.490 115.700 -0.276 0.000 2.449 195 S HA 0.312 4.810 4.470 0.048 0.000 0.237 195 S C 0.659 175.286 174.600 0.044 0.000 1.214 195 S CA -0.814 57.122 58.200 -0.440 0.000 1.226 195 S CB -0.599 62.331 63.200 -0.450 0.000 0.904 195 S HN 1.003 nan 8.310 nan 0.000 0.490 196 T N -1.540 113.086 114.554 0.120 0.000 2.881 196 T HA 0.431 4.810 4.350 0.048 0.000 0.278 196 T C 1.101 175.953 174.700 0.253 0.000 0.982 196 T CA -0.537 61.660 62.100 0.162 0.000 0.989 196 T CB 1.138 70.054 68.868 0.081 0.000 1.058 196 T HN 0.089 nan 8.240 nan 0.000 0.529 197 E N 0.237 120.522 120.200 0.141 0.000 2.118 197 E HA -0.084 4.295 4.350 0.048 0.000 0.195 197 E C 1.872 178.509 176.600 0.062 0.000 0.992 197 E CA 1.272 57.714 56.400 0.070 0.000 0.804 197 E CB -0.696 29.015 29.700 0.020 0.000 0.741 197 E HN 0.699 nan 8.360 nan 0.000 0.458 198 L N 0.710 121.978 121.223 0.075 0.000 2.079 198 L HA -0.204 4.165 4.340 0.048 0.000 0.210 198 L C 1.642 178.587 176.870 0.126 0.000 1.081 198 L CA 1.439 56.322 54.840 0.072 0.000 0.752 198 L CB -0.410 41.684 42.059 0.059 0.000 0.896 198 L HN 0.208 nan 8.230 nan 0.000 0.433 199 D N 0.011 120.529 120.400 0.197 0.000 2.384 199 D HA -0.152 4.517 4.640 0.048 0.000 0.222 199 D C 1.738 178.282 176.300 0.407 0.000 0.976 199 D CA 0.972 55.152 54.000 0.300 0.000 0.915 199 D CB 0.113 41.091 40.800 0.297 0.000 0.896 199 D HN 0.416 nan 8.370 nan 0.000 0.523 200 K N 0.108 120.614 120.400 0.177 0.000 2.379 200 K HA 0.085 4.434 4.320 0.048 0.000 0.194 200 K C 0.489 176.870 176.600 -0.365 0.000 1.031 200 K CA -0.058 56.152 56.287 -0.128 0.000 1.037 200 K CB 0.653 32.965 32.500 -0.312 0.000 0.824 200 K HN -0.190 nan 8.250 nan 0.000 0.516 201 R N 2.679 123.101 120.500 -0.131 0.000 3.701 201 R HA 0.090 4.459 4.340 0.048 0.000 0.210 201 R C -0.244 175.915 176.300 -0.236 0.000 1.598 201 R CA 0.212 56.176 56.100 -0.227 0.000 1.427 201 R CB -0.888 29.378 30.300 -0.056 0.000 1.339 201 R HN 0.410 nan 8.270 nan 0.000 0.720 202 H N -1.264 117.433 119.070 -0.620 0.000 2.967 202 H HA 0.338 4.922 4.556 0.047 0.000 0.318 202 H C -1.415 173.215 175.328 -1.162 0.000 1.375 202 H CA -0.871 54.734 56.048 -0.739 0.000 1.132 202 H CB 1.007 30.423 29.762 -0.577 0.000 1.848 202 H HN 0.104 nan 8.280 nan 0.000 0.524 203 Y N 0.194 120.296 120.300 -0.331 0.000 2.322 203 Y HA 0.254 4.831 4.550 0.046 0.000 0.324 203 Y C -0.120 175.704 175.900 -0.127 0.000 1.027 203 Y CA -0.768 57.097 58.100 -0.393 0.000 1.179 203 Y CB 2.094 39.915 38.460 -1.066 0.000 1.136 203 Y HN 0.560 nan 8.280 nan 0.000 0.449 204 T N 4.439 119.054 114.554 0.101 0.000 2.853 204 T HA 0.155 4.534 4.350 0.048 0.000 0.298 204 T C 0.131 174.939 174.700 0.180 0.000 0.978 204 T CA -0.106 62.063 62.100 0.114 0.000 1.152 204 T CB 0.176 69.108 68.868 0.107 0.000 0.914 204 T HN 0.465 nan 8.240 nan 0.000 0.539 205 E N 2.900 123.228 120.200 0.213 0.000 3.626 205 E HA 0.101 4.480 4.350 0.048 0.000 0.245 205 E C 0.633 177.331 176.600 0.163 0.000 1.236 205 E CA -0.283 56.266 56.400 0.248 0.000 1.072 205 E CB 0.681 30.643 29.700 0.437 0.000 1.309 205 E HN 0.635 nan 8.360 nan 0.000 0.400 206 E N 0.856 121.144 120.200 0.147 0.000 2.038 206 E HA -0.228 4.151 4.350 0.048 0.000 0.195 206 E C 1.947 178.562 176.600 0.025 0.000 1.000 206 E CA 1.908 58.391 56.400 0.138 0.000 0.803 206 E CB 0.254 30.037 29.700 0.138 0.000 0.750 206 E HN 0.580 nan 8.360 nan 0.000 0.448 207 E N 1.078 121.284 120.200 0.010 0.000 2.028 207 E HA -0.086 4.293 4.350 0.048 0.000 0.191 207 E C 2.280 178.789 176.600 -0.151 0.000 0.988 207 E CA 1.327 57.702 56.400 -0.041 0.000 0.799 207 E CB -1.419 28.280 29.700 -0.001 0.000 0.755 207 E HN 0.359 nan 8.360 nan 0.000 0.447 208 G N 0.361 109.044 108.800 -0.195 0.000 2.422 208 G HA2 -0.128 3.861 3.960 0.048 0.000 0.218 208 G HA3 -0.128 3.861 3.960 0.048 0.000 0.218 208 G C 1.867 176.128 174.900 -1.065 0.000 1.146 208 G CA 1.082 45.837 45.100 -0.576 0.000 0.769 208 G HN 0.479 nan 8.290 nan 0.000 0.547 209 I N -0.203 119.928 120.570 -0.731 0.000 2.286 209 I HA -0.060 4.138 4.170 0.048 0.000 0.245 209 I C 3.004 178.776 176.117 -0.576 0.000 1.104 209 I CA 0.640 61.561 61.300 -0.631 0.000 1.397 209 I CB -0.130 37.668 38.000 -0.338 0.000 1.072 209 I HN 0.052 nan 8.210 nan 0.000 0.417 210 R N -0.045 120.184 120.500 -0.452 0.000 2.096 210 R HA -0.207 4.161 4.340 0.048 0.000 0.235 210 R C 2.445 178.596 176.300 -0.248 0.000 1.127 210 R CA 1.583 57.477 56.100 -0.344 0.000 0.968 210 R CB -0.452 29.740 30.300 -0.180 0.000 0.861 210 R HN 0.302 nan 8.270 nan 0.000 0.440 211 Q N 0.297 119.950 119.800 -0.244 0.000 2.079 211 Q HA -0.075 4.294 4.340 0.048 0.000 0.200 211 Q C 2.127 178.018 176.000 -0.182 0.000 0.974 211 Q CA 1.270 56.965 55.803 -0.179 0.000 0.840 211 Q CB -0.230 28.411 28.738 -0.161 0.000 0.898 211 Q HN 0.575 nan 8.270 nan 0.000 0.430 212 A N 0.456 123.116 122.820 -0.266 0.000 1.883 212 A HA -0.100 4.248 4.320 0.048 0.000 0.217 212 A C 2.178 179.672 177.584 -0.150 0.000 1.186 212 A CA 1.773 53.696 52.037 -0.191 0.000 0.624 212 A CB -0.696 18.177 19.000 -0.213 0.000 0.822 212 A HN 0.638 nan 8.150 nan 0.000 0.444 213 I N -0.372 120.084 120.570 -0.190 0.000 2.179 213 I HA -0.191 4.008 4.170 0.048 0.000 0.242 213 I C 2.650 178.783 176.117 0.026 0.000 1.088 213 I CA 1.208 62.461 61.300 -0.079 0.000 1.357 213 I CB -0.584 37.307 38.000 -0.181 0.000 1.051 213 I HN 0.395 nan 8.210 nan 0.000 0.409 214 G N -0.025 108.755 108.800 -0.034 0.000 2.498 214 G HA2 -0.234 3.755 3.960 0.048 0.000 0.219 214 G HA3 -0.234 3.755 3.960 0.048 0.000 0.219 214 G C 1.678 176.571 174.900 -0.011 0.000 1.119 214 G CA 0.997 46.098 45.100 0.002 0.000 0.766 214 G HN 0.516 nan 8.290 nan 0.000 0.552 215 S N -0.507 115.162 115.700 -0.051 0.000 2.558 215 S HA 0.238 4.737 4.470 0.048 0.000 0.217 215 S C 0.733 175.275 174.600 -0.097 0.000 0.975 215 S CA -0.284 57.878 58.200 -0.062 0.000 0.912 215 S CB 0.123 63.284 63.200 -0.065 0.000 0.776 215 S HN -0.027 nan 8.310 nan 0.000 0.526 216 V N 3.393 123.212 119.914 -0.158 0.000 2.614 216 V HA 0.230 4.379 4.120 0.048 0.000 0.291 216 V C -0.089 175.857 176.094 -0.246 0.000 1.049 216 V CA -0.614 61.489 62.300 -0.327 0.000 1.038 216 V CB 0.711 32.062 31.823 -0.787 0.000 0.980 216 V HN 0.367 nan 8.190 nan 0.000 0.481 217 D N 2.670 122.949 120.400 -0.202 0.000 2.351 217 D HA 0.119 4.787 4.640 0.048 0.000 0.251 217 D C 0.374 176.623 176.300 -0.084 0.000 1.137 217 D CA 0.272 54.210 54.000 -0.103 0.000 0.879 217 D CB 1.368 42.123 40.800 -0.076 0.000 1.181 217 D HN 0.553 nan 8.370 nan 0.000 0.448 218 S N 2.375 118.094 115.700 0.031 0.000 2.558 218 S HA 0.061 4.559 4.470 0.048 0.000 0.288 218 S C -1.171 173.460 174.600 0.051 0.000 1.318 218 S CA -1.077 57.190 58.200 0.111 0.000 1.056 218 S CB 0.644 63.907 63.200 0.105 0.000 0.853 218 S HN 0.292 nan 8.310 nan 0.000 0.505 219 P HA 0.140 nan 4.420 nan 0.000 0.233 219 P C -0.153 177.162 177.300 0.024 0.000 1.167 219 P CA 0.200 63.319 63.100 0.033 0.000 0.770 219 P CB -0.256 31.470 31.700 0.043 0.000 0.837 220 c N -0.058 118.562 118.600 0.034 0.000 2.486 220 c HA 0.584 5.182 4.570 0.048 0.000 0.348 220 c C 1.205 175.306 174.090 0.019 0.000 1.203 220 c CA -0.462 55.880 56.329 0.022 0.000 1.911 220 c CB 1.530 44.053 42.510 0.022 0.000 2.340 220 c HN 0.263 nan 8.230 nan 0.000 0.511 221 S N 0.530 116.238 115.700 0.013 0.000 2.634 221 S HA 0.121 4.620 4.470 0.048 0.000 0.261 221 S C 0.695 175.302 174.600 0.012 0.000 1.271 221 S CA 0.108 58.314 58.200 0.010 0.000 0.985 221 S CB 0.598 63.801 63.200 0.006 0.000 0.968 221 S HN 0.679 nan 8.310 nan 0.000 0.568 222 E N -0.543 119.664 120.200 0.010 0.000 2.478 222 E HA 0.033 4.412 4.350 0.048 0.000 0.198 222 E C 1.041 177.647 176.600 0.009 0.000 1.046 222 E CA 0.653 57.060 56.400 0.011 0.000 0.870 222 E CB 0.043 29.749 29.700 0.009 0.000 0.818 222 E HN 0.502 nan 8.360 nan 0.000 0.527 223 V N 0.818 120.737 119.914 0.009 0.000 3.121 223 V HA 0.256 4.404 4.120 0.048 0.000 0.344 223 V C -0.381 175.718 176.094 0.008 0.000 1.390 223 V CA 0.168 62.473 62.300 0.008 0.000 1.177 223 V CB 0.088 31.914 31.823 0.006 0.000 1.163 223 V HN 0.265 nan 8.190 nan 0.000 0.484 224 E N -0.743 119.463 120.200 0.010 0.000 2.343 224 E HA 0.550 4.929 4.350 0.048 0.000 0.270 224 E C -1.383 175.224 176.600 0.012 0.000 0.895 224 E CA -0.729 55.677 56.400 0.011 0.000 0.767 224 E CB 3.031 32.738 29.700 0.011 0.000 1.248 224 E HN 0.007 nan 8.360 nan 0.000 0.440 225 V N 1.346 121.267 119.914 0.012 0.000 2.394 225 V HA 0.146 4.295 4.120 0.048 0.000 0.282 225 V C -0.184 175.917 176.094 0.011 0.000 1.031 225 V CA -0.823 61.484 62.300 0.012 0.000 0.881 225 V CB 1.300 33.131 31.823 0.014 0.000 0.982 225 V HN 0.821 nan 8.190 nan 0.000 0.451 226 c N 7.496 126.100 118.600 0.006 0.000 2.373 226 c HA 0.634 5.233 4.570 0.048 0.000 0.354 226 c C -0.093 173.997 174.090 -0.000 0.000 1.249 226 c CA -0.477 55.852 56.329 0.000 0.000 1.784 226 c CB -1.230 41.273 42.510 -0.011 0.000 2.408 226 c HN 0.757 nan 8.230 nan 0.000 0.542 227 L N 10.096 131.326 121.223 0.010 0.000 2.298 227 L HA 0.468 4.837 4.340 0.048 0.000 0.284 227 L C -1.817 175.064 176.870 0.018 0.000 1.013 227 L CA -1.310 53.547 54.840 0.029 0.000 0.824 227 L CB 1.455 43.542 42.059 0.046 0.000 1.221 227 L HN 0.524 nan 8.230 nan 0.000 0.418 228 P HA 0.252 nan 4.420 nan 0.000 0.274 228 P C -1.083 176.200 177.300 -0.027 0.000 1.237 228 P CA -0.474 62.560 63.100 -0.109 0.000 0.793 228 P CB 1.248 32.790 31.700 -0.264 0.000 0.977 229 K N 0.359 120.685 120.400 -0.124 0.000 2.482 229 K HA 0.202 4.550 4.320 0.048 0.000 0.257 229 K C 0.334 176.959 176.600 0.042 0.000 0.969 229 K CA -0.551 55.779 56.287 0.073 0.000 0.842 229 K CB 1.212 33.762 32.500 0.083 0.000 1.359 229 K HN 0.309 nan 8.250 nan 0.000 0.441 230 D N 0.340 120.959 120.400 0.366 0.000 2.352 230 D HA -0.078 4.591 4.640 0.048 0.000 0.232 230 D C -0.177 176.406 176.300 0.471 0.000 1.055 230 D CA 0.589 54.901 54.000 0.520 0.000 0.891 230 D CB 0.238 41.463 40.800 0.709 0.000 0.897 230 D HN 0.486 nan 8.370 nan 0.000 0.529 231 E N -0.441 119.926 120.200 0.278 0.000 2.383 231 E HA 0.256 4.635 4.350 0.048 0.000 0.275 231 E C -1.072 175.547 176.600 0.032 0.000 0.918 231 E CA -0.914 55.608 56.400 0.203 0.000 0.764 231 E CB 1.055 30.834 29.700 0.131 0.000 1.252 231 E HN -0.165 nan 8.360 nan 0.000 0.449 232 N N 3.265 121.939 118.700 -0.044 0.000 2.530 232 N HA 0.336 5.104 4.740 0.048 0.000 0.277 232 N C -2.223 173.244 175.510 -0.072 0.000 1.168 232 N CA -0.898 52.119 53.050 -0.056 0.000 0.979 232 N CB 0.718 39.166 38.487 -0.065 0.000 1.141 232 N HN 0.407 nan 8.380 nan 0.000 0.459 233 P HA 0.402 nan 4.420 nan 0.000 0.280 233 P C -2.627 174.662 177.300 -0.018 0.000 1.272 233 P CA -1.186 61.898 63.100 -0.028 0.000 0.819 233 P CB 0.239 31.926 31.700 -0.022 0.000 1.122 234 P HA 0.129 nan 4.420 nan 0.000 0.275 234 P C -0.396 176.904 177.300 0.000 0.000 1.266 234 P CA -0.422 62.668 63.100 -0.017 0.000 0.793 234 P CB 0.430 32.112 31.700 -0.031 0.000 1.074 235 L N 1.150 122.378 121.223 0.010 0.000 2.360 235 L HA 0.179 4.548 4.340 0.048 0.000 0.276 235 L C -0.729 176.148 176.870 0.013 0.000 1.121 235 L CA 0.002 54.851 54.840 0.015 0.000 0.845 235 L CB -0.494 41.581 42.059 0.026 0.000 1.143 235 L HN 0.317 nan 8.230 nan 0.000 0.452 236 c N 6.703 125.310 118.600 0.011 0.000 2.264 236 c HA 0.479 5.077 4.570 0.048 0.000 0.322 236 c C 0.141 174.238 174.090 0.011 0.000 1.210 236 c CA -1.119 55.217 56.329 0.011 0.000 1.539 236 c CB -0.532 41.984 42.510 0.010 0.000 2.167 236 c HN 0.661 nan 8.230 nan 0.000 0.463 237 L N 2.894 124.125 121.223 0.013 0.000 2.307 237 L HA 0.347 4.716 4.340 0.048 0.000 0.282 237 L C -0.172 176.705 176.870 0.011 0.000 1.051 237 L CA -0.290 54.558 54.840 0.013 0.000 0.804 237 L CB 1.022 43.090 42.059 0.016 0.000 1.197 237 L HN 0.567 nan 8.230 nan 0.000 0.431 238 D N 2.702 123.108 120.400 0.010 0.000 2.487 238 D HA -0.028 4.641 4.640 0.048 0.000 0.243 238 D C 0.307 176.613 176.300 0.009 0.000 1.154 238 D CA 0.387 54.392 54.000 0.009 0.000 0.876 238 D CB 0.597 41.402 40.800 0.008 0.000 1.161 238 D HN 0.409 nan 8.370 nan 0.000 0.478 239 E N 0.994 121.200 120.200 0.009 0.000 2.415 239 E HA -0.002 4.376 4.350 0.048 0.000 0.262 239 E C -0.216 176.390 176.600 0.009 0.000 1.038 239 E CA -0.036 56.370 56.400 0.009 0.000 0.921 239 E CB 0.624 30.329 29.700 0.009 0.000 0.950 239 E HN 0.242 nan 8.360 nan 0.000 0.438 240 S N 2.009 117.714 115.700 0.009 0.000 2.549 240 S HA 0.315 4.813 4.470 0.048 0.000 0.279 240 S C 0.260 174.864 174.600 0.008 0.000 1.321 240 S CA -0.168 58.037 58.200 0.009 0.000 1.054 240 S CB 0.702 63.907 63.200 0.009 0.000 0.899 240 S HN 0.588 nan 8.310 nan 0.000 0.497 241 G N 2.444 111.248 108.800 0.007 0.000 2.651 241 G HA2 0.201 4.190 3.960 0.048 0.000 0.260 241 G HA3 0.201 4.190 3.960 0.048 0.000 0.260 241 G C -0.316 174.587 174.900 0.006 0.000 1.216 241 G CA -0.548 44.556 45.100 0.006 0.000 0.913 241 G HN 0.815 nan 8.290 nan 0.000 0.535 242 Q N -0.170 119.633 119.800 0.005 0.000 3.223 242 Q HA 0.283 4.652 4.340 0.048 0.000 0.299 242 Q C 1.207 177.210 176.000 0.005 0.000 1.385 242 Q CA -0.536 55.270 55.803 0.005 0.000 0.942 242 Q CB -0.572 28.169 28.738 0.005 0.000 1.748 242 Q HN 0.590 nan 8.270 nan 0.000 0.523 243 I N 0.000 120.573 120.570 0.005 0.000 2.984 243 I HA 0.000 4.199 4.170 0.048 0.000 0.288 243 I CA 0.000 61.303 61.300 0.005 0.000 1.566 243 I CB 0.000 38.003 38.000 0.005 0.000 1.214 243 I HN 0.000 nan 8.210 nan 0.000 0.494