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 2bat_1_A DATA FIRST_RESID 82 DATA SEQUENCE VEYRNWSKPQ cQITGFAPFS KDNSIRLSAG GDIWVTREPY VScDPVKcYQ DATA SEQUENCE FALGQGTTLD NKHSNDTVHD RIPHRTLLMN ELGVPFHLGT RQVcIAWSSS DATA SEQUENCE ScHDGKAWLH VcITGDDKNA TASFIYDGRL VDSIGSWSQN ILRTQESEcV DATA SEQUENCE cINGTcTVVM TDGSASGRAD TRILFIEEGK IVHISPLAGS AQHVEEcScY DATA SEQUENCE PRYPGVRcIc RDNWKGSNRP VVDINMEDYS IDSSYVcSGL VGDTPRNDDR DATA SEQUENCE SSNSNcRNPN NERGTQGVKG WAFDNGNDLW MGRTISKDLR SGYETFKVIG DATA SEQUENCE GWSTPNSKSQ INRQVIVDSD NRSGYSGIFS VEGKScINRc FYVELIRGRK DATA SEQUENCE QETRVWWTSN SIVVFcGTSG TYGTGSWPDG ANINFMPI 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 82 V HA 0.000 nan 4.120 nan 0.000 0.244 82 V C 0.000 176.021 176.094 -0.122 0.000 1.182 82 V CA 0.000 62.255 62.300 -0.075 0.000 1.235 82 V CB 0.000 31.782 31.823 -0.068 0.000 1.184 83 E N 1.173 121.303 120.200 -0.117 0.000 2.416 83 E HA 0.676 5.026 4.350 -0.000 0.000 0.273 83 E C -1.784 174.766 176.600 -0.083 0.000 0.935 83 E CA -0.725 55.596 56.400 -0.131 0.000 0.784 83 E CB 2.086 31.748 29.700 -0.062 0.000 1.301 83 E HN 0.560 nan 8.360 nan 0.000 0.454 84 Y N 0.985 121.276 120.300 -0.016 0.000 2.309 84 Y HA 0.253 4.803 4.550 -0.000 0.000 0.327 84 Y C 0.633 176.497 175.900 -0.060 0.000 1.172 84 Y CA -0.195 57.896 58.100 -0.015 0.000 1.280 84 Y CB 0.714 39.182 38.460 0.013 0.000 1.234 84 Y HN 0.261 nan 8.280 nan 0.000 0.512 85 R N 2.399 122.956 120.500 0.095 0.000 2.401 85 R HA 0.031 4.371 4.340 -0.000 0.000 0.299 85 R C 0.287 176.539 176.300 -0.081 0.000 1.064 85 R CA 0.018 56.019 56.100 -0.165 0.000 1.000 85 R CB 0.322 30.391 30.300 -0.385 0.000 0.973 85 R HN 0.753 nan 8.270 nan 0.000 0.438 86 N N 1.409 120.040 118.700 -0.114 0.000 2.171 86 N HA -0.060 4.680 4.740 -0.000 0.000 0.212 86 N C -0.375 175.210 175.510 0.126 0.000 1.184 86 N CA -0.571 52.515 53.050 0.060 0.000 0.888 86 N CB 0.021 38.517 38.487 0.015 0.000 1.038 86 N HN 0.709 nan 8.380 nan 0.000 0.517 87 W N 1.460 122.742 121.300 -0.030 0.000 5.824 87 W HA -0.248 4.412 4.660 -0.000 0.000 0.365 87 W C -0.234 176.176 176.519 -0.181 0.000 1.303 87 W CA 0.721 58.041 57.345 -0.042 0.000 0.968 87 W CB -2.457 27.041 29.460 0.064 0.000 2.397 87 W HN 0.306 nan 8.180 nan 0.000 1.600 88 S N 0.114 115.644 115.700 -0.283 0.000 3.869 88 S HA 0.594 5.064 4.470 -0.000 0.000 0.241 88 S C 0.025 174.517 174.600 -0.180 0.000 1.363 88 S CA -0.563 57.321 58.200 -0.528 0.000 0.894 88 S CB 0.562 63.126 63.200 -1.060 0.000 1.519 88 S HN 0.250 nan 8.310 nan 0.000 0.470 89 K N 1.542 121.928 120.400 -0.023 0.000 2.527 89 K HA 0.517 4.836 4.320 -0.000 0.000 0.260 89 K C -3.062 173.571 176.600 0.055 0.000 0.937 89 K CA -2.135 54.158 56.287 0.011 0.000 0.826 89 K CB 1.780 34.292 32.500 0.019 0.000 1.359 89 K HN 0.194 nan 8.250 nan 0.000 0.434 90 P HA -0.096 nan 4.420 nan 0.000 0.269 90 P C -1.009 176.321 177.300 0.049 0.000 1.217 90 P CA -0.209 62.924 63.100 0.056 0.000 0.783 90 P CB 0.481 32.207 31.700 0.044 0.000 0.898 91 Q N 1.010 120.839 119.800 0.048 0.000 2.373 91 Q HA 0.162 4.502 4.340 -0.000 0.000 0.255 91 Q C -0.812 175.194 176.000 0.009 0.000 0.980 91 Q CA -0.427 55.384 55.803 0.014 0.000 0.882 91 Q CB 0.321 29.073 28.738 0.024 0.000 1.249 91 Q HN 0.466 nan 8.270 nan 0.000 0.438 92 c N 3.142 121.725 118.600 -0.028 0.000 2.652 92 c HA 0.158 4.728 4.570 -0.000 0.000 0.412 92 c C 0.219 174.307 174.090 -0.004 0.000 1.294 92 c CA -0.736 55.577 56.329 -0.026 0.000 2.127 92 c CB 0.532 43.002 42.510 -0.067 0.000 2.691 92 c HN 0.733 nan 8.230 nan 0.000 0.615 93 Q N 1.919 121.728 119.800 0.015 0.000 2.304 93 Q HA 0.532 4.872 4.340 -0.000 0.000 0.260 93 Q C -0.237 175.766 176.000 0.005 0.000 0.965 93 Q CA 0.399 56.232 55.803 0.050 0.000 0.898 93 Q CB 1.078 29.851 28.738 0.058 0.000 1.196 93 Q HN 0.764 nan 8.270 nan 0.000 0.402 94 I N -1.758 118.817 120.570 0.008 0.000 2.785 94 I HA 0.484 4.654 4.170 -0.000 0.000 0.302 94 I C 0.338 176.451 176.117 -0.007 0.000 1.069 94 I CA -0.676 60.536 61.300 -0.147 0.000 1.045 94 I CB 2.240 39.944 38.000 -0.493 0.000 1.236 94 I HN 0.212 nan 8.210 nan 0.000 0.429 95 T N 2.273 116.804 114.554 -0.039 0.000 3.014 95 T HA 0.579 4.929 4.350 -0.000 0.000 0.250 95 T C 0.515 175.345 174.700 0.218 0.000 1.060 95 T CA 0.416 62.623 62.100 0.178 0.000 1.040 95 T CB 0.160 69.141 68.868 0.189 0.000 0.971 95 T HN 1.121 nan 8.240 nan 0.000 0.497 96 G N 0.533 109.111 108.800 -0.371 0.000 2.350 96 G HA2 0.368 4.328 3.960 -0.000 0.000 0.276 96 G HA3 0.368 4.328 3.960 -0.000 0.000 0.276 96 G C -2.069 172.158 174.900 -1.121 0.000 1.313 96 G CA -1.076 43.638 45.100 -0.643 0.000 0.903 96 G HN 0.108 nan 8.290 nan 0.000 0.490 97 F N 0.839 120.551 119.950 -0.398 0.000 2.522 97 F HA 0.817 5.343 4.527 -0.000 0.000 0.324 97 F C 0.740 176.438 175.800 -0.170 0.000 1.077 97 F CA -0.085 57.809 58.000 -0.178 0.000 0.944 97 F CB 2.452 41.531 39.000 0.133 0.000 1.175 97 F HN 0.775 nan 8.300 nan 0.000 0.468 98 A N 2.633 125.482 122.820 0.048 0.000 2.355 98 A HA 0.842 5.162 4.320 -0.000 0.000 0.324 98 A C -2.830 174.557 177.584 -0.327 0.000 1.117 98 A CA -2.128 49.885 52.037 -0.040 0.000 0.785 98 A CB 0.897 19.861 19.000 -0.060 0.000 1.254 98 A HN 0.438 nan 8.150 nan 0.000 0.453 99 P HA 0.176 nan 4.420 nan 0.000 0.266 99 P C -0.277 176.635 177.300 -0.647 0.000 1.195 99 P CA 0.338 62.554 63.100 -1.474 0.000 0.768 99 P CB 0.301 31.326 31.700 -1.125 0.000 0.838 100 F N 1.060 120.525 119.950 -0.808 0.000 2.577 100 F HA 0.359 4.886 4.527 -0.000 0.000 0.282 100 F C 0.356 175.980 175.800 -0.293 0.000 0.957 100 F CA 0.524 58.284 58.000 -0.400 0.000 1.168 100 F CB 0.377 39.216 39.000 -0.269 0.000 0.958 100 F HN 0.307 nan 8.300 nan 0.000 0.702 101 S N -0.001 115.485 115.700 -0.357 0.000 2.587 101 S HA 0.581 5.051 4.470 -0.000 0.000 0.269 101 S C -1.810 172.663 174.600 -0.213 0.000 1.154 101 S CA -0.623 57.361 58.200 -0.360 0.000 0.824 101 S CB 1.660 64.583 63.200 -0.461 0.000 1.118 101 S HN 0.227 nan 8.310 nan 0.000 0.462 102 K N 1.200 121.504 120.400 -0.160 0.000 2.550 102 K HA 0.427 4.747 4.320 -0.000 0.000 0.252 102 K C -0.998 175.549 176.600 -0.089 0.000 0.943 102 K CA -0.462 55.783 56.287 -0.071 0.000 0.806 102 K CB 1.179 33.672 32.500 -0.012 0.000 1.289 102 K HN 0.572 nan 8.250 nan 0.000 0.435 103 D N 2.219 122.570 120.400 -0.081 0.000 2.417 103 D HA 0.043 4.683 4.640 -0.000 0.000 0.207 103 D C -0.402 175.853 176.300 -0.076 0.000 1.075 103 D CA 0.101 54.029 54.000 -0.121 0.000 0.851 103 D CB -0.217 40.461 40.800 -0.203 0.000 0.976 103 D HN 0.766 nan 8.370 nan 0.000 0.505 104 N N -0.351 118.336 118.700 -0.022 0.000 2.693 104 N HA -0.223 4.517 4.740 -0.000 0.000 0.249 104 N C 0.575 176.086 175.510 0.003 0.000 1.119 104 N CA 0.780 53.835 53.050 0.008 0.000 0.717 104 N CB -1.536 36.957 38.487 0.010 0.000 1.071 104 N HN 0.036 nan 8.380 nan 0.000 0.555 105 S N -0.310 115.385 115.700 -0.009 0.000 2.387 105 S HA -0.123 4.347 4.470 -0.000 0.000 0.230 105 S C 1.745 176.353 174.600 0.014 0.000 1.035 105 S CA 0.980 59.180 58.200 -0.000 0.000 1.014 105 S CB 0.044 63.257 63.200 0.023 0.000 0.836 105 S HN 0.374 nan 8.310 nan 0.000 0.466 106 I N 1.284 121.876 120.570 0.037 0.000 2.500 106 I HA -0.022 4.148 4.170 -0.000 0.000 0.252 106 I C 2.256 178.401 176.117 0.046 0.000 1.142 106 I CA 1.007 62.326 61.300 0.032 0.000 1.451 106 I CB -1.109 36.958 38.000 0.112 0.000 1.093 106 I HN 0.273 nan 8.210 nan 0.000 0.430 107 R N 0.774 121.312 120.500 0.063 0.000 2.066 107 R HA -0.068 4.272 4.340 -0.000 0.000 0.232 107 R C 2.366 178.698 176.300 0.053 0.000 1.131 107 R CA 1.037 57.184 56.100 0.078 0.000 0.955 107 R CB -0.449 29.898 30.300 0.078 0.000 0.851 107 R HN 0.279 nan 8.270 nan 0.000 0.432 108 L N 0.655 121.893 121.223 0.026 0.000 2.079 108 L HA -0.165 4.175 4.340 -0.000 0.000 0.210 108 L C 2.180 179.047 176.870 -0.005 0.000 1.081 108 L CA 1.140 55.984 54.840 0.007 0.000 0.752 108 L CB -0.425 41.630 42.059 -0.006 0.000 0.896 108 L HN 0.149 nan 8.230 nan 0.000 0.433 109 S N -0.028 115.657 115.700 -0.024 0.000 2.500 109 S HA -0.077 4.393 4.470 -0.000 0.000 0.239 109 S C 1.776 176.345 174.600 -0.051 0.000 0.989 109 S CA 0.936 59.096 58.200 -0.067 0.000 0.951 109 S CB -0.188 62.918 63.200 -0.156 0.000 0.759 109 S HN 0.487 nan 8.310 nan 0.000 0.523 110 A N 0.668 123.489 122.820 0.001 0.000 2.307 110 A HA 0.544 4.864 4.320 -0.000 0.000 0.218 110 A C 1.144 178.737 177.584 0.015 0.000 1.228 110 A CA 0.364 52.420 52.037 0.032 0.000 0.857 110 A CB -0.002 19.059 19.000 0.101 0.000 0.897 110 A HN 0.444 nan 8.150 nan 0.000 0.495 111 G N -1.054 107.745 108.800 -0.002 0.000 5.072 111 G HA2 0.544 4.504 3.960 -0.000 0.000 0.208 111 G HA3 0.544 4.504 3.960 -0.000 0.000 0.208 111 G C -0.072 174.818 174.900 -0.016 0.000 0.804 111 G CA 0.514 45.608 45.100 -0.010 0.000 0.619 111 G HN 1.169 nan 8.290 nan 0.000 0.427 112 G N -0.100 108.686 108.800 -0.022 0.000 2.338 112 G HA2 0.447 4.406 3.960 -0.000 0.000 0.295 112 G HA3 0.447 4.406 3.960 -0.000 0.000 0.295 112 G C -2.157 172.725 174.900 -0.030 0.000 1.461 112 G CA -0.761 44.326 45.100 -0.021 0.000 0.817 112 G HN -0.005 nan 8.290 nan 0.000 0.556 113 D N 1.127 121.511 120.400 -0.026 0.000 2.454 113 D HA 0.421 5.060 4.640 -0.000 0.000 0.225 113 D C -0.147 176.137 176.300 -0.027 0.000 1.081 113 D CA -0.077 53.890 54.000 -0.056 0.000 0.864 113 D CB 1.743 42.498 40.800 -0.075 0.000 1.040 113 D HN 0.146 nan 8.370 nan 0.000 0.517 114 I N 1.564 122.115 120.570 -0.032 0.000 2.433 114 I HA 0.225 4.395 4.170 -0.000 0.000 0.292 114 I C 0.227 176.383 176.117 0.066 0.000 1.001 114 I CA -0.882 60.452 61.300 0.056 0.000 1.119 114 I CB 1.068 39.093 38.000 0.042 0.000 1.289 114 I HN 0.228 nan 8.210 nan 0.000 0.438 115 W N 4.975 126.295 121.300 0.033 0.000 2.293 115 W HA 0.071 4.731 4.660 -0.000 0.000 0.342 115 W C 0.445 176.967 176.519 0.004 0.000 1.274 115 W CA 0.276 57.631 57.345 0.016 0.000 1.290 115 W CB 0.325 29.802 29.460 0.029 0.000 1.176 115 W HN 0.151 nan 8.180 nan 0.000 0.570 116 V N 4.002 124.094 119.914 0.297 0.000 2.465 116 V HA 0.479 4.599 4.120 -0.000 0.000 0.279 116 V C 0.489 176.708 176.094 0.209 0.000 1.045 116 V CA -0.224 62.181 62.300 0.176 0.000 0.938 116 V CB 0.873 32.781 31.823 0.141 0.000 0.986 116 V HN 0.620 nan 8.190 nan 0.000 0.467 117 T N 3.539 118.186 114.554 0.154 0.000 2.778 117 T HA 0.796 5.146 4.350 -0.000 0.000 0.293 117 T C -0.641 174.109 174.700 0.082 0.000 1.144 117 T CA -0.955 61.197 62.100 0.086 0.000 1.010 117 T CB 2.626 71.508 68.868 0.024 0.000 1.325 117 T HN 0.571 nan 8.240 nan 0.000 0.515 118 R N -0.692 119.833 120.500 0.042 0.000 2.756 118 R HA 0.420 4.760 4.340 -0.000 0.000 0.273 118 R C -1.253 175.056 176.300 0.015 0.000 1.030 118 R CA -0.730 55.386 56.100 0.026 0.000 0.887 118 R CB 1.167 31.464 30.300 -0.006 0.000 1.274 118 R HN 0.905 nan 8.270 nan 0.000 0.461 119 E N 0.289 120.473 120.200 -0.026 0.000 2.210 119 E HA -0.161 4.189 4.350 -0.000 0.000 0.201 119 E C -2.462 174.253 176.600 0.191 0.000 1.339 119 E CA 0.564 57.014 56.400 0.083 0.000 0.699 119 E CB -1.079 28.691 29.700 0.117 0.000 1.126 119 E HN 0.251 nan 8.360 nan 0.000 0.355 120 P HA 0.274 nan 4.420 nan 0.000 0.276 120 P C -0.599 176.655 177.300 -0.077 0.000 1.261 120 P CA -0.120 63.010 63.100 0.050 0.000 0.800 120 P CB 0.584 32.315 31.700 0.053 0.000 1.066 121 Y N -2.405 117.645 120.300 -0.416 0.000 2.741 121 Y HA 0.596 5.146 4.550 -0.000 0.000 0.339 121 Y C -1.665 173.987 175.900 -0.413 0.000 1.226 121 Y CA -1.541 56.011 58.100 -0.912 0.000 1.072 121 Y CB 0.396 38.622 38.460 -0.390 0.000 1.331 121 Y HN 0.376 nan 8.280 nan 0.000 0.453 122 V N 0.013 119.793 119.914 -0.223 0.000 2.876 122 V HA 0.937 5.057 4.120 -0.000 0.000 0.312 122 V C -1.135 174.970 176.094 0.018 0.000 1.085 122 V CA 0.034 62.250 62.300 -0.139 0.000 0.945 122 V CB 1.647 33.185 31.823 -0.474 0.000 1.017 122 V HN 1.250 nan 8.190 nan 0.000 0.428 123 S N 3.260 119.168 115.700 0.346 0.000 2.627 123 S HA 0.795 5.264 4.470 -0.000 0.000 0.283 123 S C -1.392 173.584 174.600 0.626 0.000 1.127 123 S CA -0.341 58.167 58.200 0.513 0.000 0.863 123 S CB 1.802 65.416 63.200 0.690 0.000 1.121 123 S HN 1.459 nan 8.310 nan 0.000 0.479 124 c N 3.018 121.971 118.600 0.590 0.000 2.516 124 c HA 0.652 5.222 4.570 -0.000 0.000 0.338 124 c C -0.521 173.748 174.090 0.299 0.000 1.132 124 c CA -0.621 56.010 56.329 0.503 0.000 1.310 124 c CB 0.073 42.832 42.510 0.416 0.000 1.898 124 c HN 1.087 nan 8.230 nan 0.000 0.452 125 D N 5.647 126.204 120.400 0.262 0.000 2.447 125 D HA 0.361 5.001 4.640 -0.000 0.000 0.265 125 D C -1.565 174.614 176.300 -0.202 0.000 1.250 125 D CA -1.087 52.717 54.000 -0.327 0.000 1.046 125 D CB 0.273 40.813 40.800 -0.434 0.000 1.095 125 D HN 0.323 nan 8.370 nan 0.000 0.555 126 P HA -0.071 nan 4.420 nan 0.000 0.230 126 P C 1.247 178.501 177.300 -0.076 0.000 1.158 126 P CA 0.885 63.888 63.100 -0.163 0.000 0.769 126 P CB 0.035 31.627 31.700 -0.180 0.000 0.807 127 V N -2.760 117.130 119.914 -0.040 0.000 3.048 127 V HA 0.263 4.383 4.120 -0.000 0.000 0.241 127 V C 0.785 176.885 176.094 0.010 0.000 1.129 127 V CA 0.424 62.719 62.300 -0.009 0.000 1.128 127 V CB -0.678 31.145 31.823 0.001 0.000 0.849 127 V HN 0.128 nan 8.190 nan 0.000 0.475 128 K N -1.132 119.288 120.400 0.034 0.000 2.533 128 K HA 0.615 4.935 4.320 -0.000 0.000 0.272 128 K C -1.769 174.814 176.600 -0.028 0.000 0.985 128 K CA -0.536 55.733 56.287 -0.032 0.000 0.876 128 K CB 1.755 34.169 32.500 -0.143 0.000 1.452 128 K HN 0.054 nan 8.250 nan 0.000 0.439 129 c N 1.511 120.032 118.600 -0.131 0.000 2.350 129 c HA 0.579 5.149 4.570 -0.000 0.000 0.348 129 c C -1.146 172.699 174.090 -0.408 0.000 1.260 129 c CA -0.171 56.114 56.329 -0.074 0.000 1.966 129 c CB -0.677 41.869 42.510 0.060 0.000 2.380 129 c HN 0.644 nan 8.230 nan 0.000 0.535 130 Y N 1.924 122.216 120.300 -0.013 0.000 2.446 130 Y HA 0.499 5.049 4.550 -0.000 0.000 0.345 130 Y C 0.224 175.925 175.900 -0.333 0.000 0.984 130 Y CA -0.682 57.268 58.100 -0.249 0.000 1.058 130 Y CB 1.060 39.228 38.460 -0.486 0.000 1.220 130 Y HN 0.631 nan 8.280 nan 0.000 0.455 131 Q N 1.548 121.188 119.800 -0.267 0.000 2.235 131 Q HA 0.765 5.105 4.340 -0.000 0.000 0.256 131 Q C -1.816 173.958 176.000 -0.375 0.000 0.951 131 Q CA -0.610 55.061 55.803 -0.220 0.000 0.890 131 Q CB 1.826 30.459 28.738 -0.176 0.000 1.279 131 Q HN 0.524 nan 8.270 nan 0.000 0.444 132 F N -0.140 119.609 119.950 -0.335 0.000 2.640 132 F HA 0.918 5.445 4.527 -0.000 0.000 0.324 132 F C -0.351 175.145 175.800 -0.507 0.000 1.077 132 F CA -0.711 56.964 58.000 -0.541 0.000 0.965 132 F CB 2.427 40.790 39.000 -1.061 0.000 1.351 132 F HN 0.907 nan 8.300 nan 0.000 0.487 133 A N 0.729 123.332 122.820 -0.361 0.000 2.583 133 A HA 0.665 4.984 4.320 -0.000 0.000 0.292 133 A C -2.508 174.891 177.584 -0.309 0.000 1.045 133 A CA -0.638 51.228 52.037 -0.285 0.000 0.672 133 A CB 0.948 19.773 19.000 -0.292 0.000 1.283 133 A HN 0.526 nan 8.150 nan 0.000 0.419 134 L N 1.969 123.103 121.223 -0.149 0.000 2.260 134 L HA 0.582 4.922 4.340 -0.000 0.000 0.289 134 L C 1.066 177.844 176.870 -0.153 0.000 1.057 134 L CA 0.542 55.311 54.840 -0.119 0.000 0.811 134 L CB 0.778 42.847 42.059 0.016 0.000 1.184 134 L HN 0.992 nan 8.230 nan 0.000 0.429 135 G N 2.210 110.860 108.800 -0.249 0.000 2.528 135 G HA2 0.330 4.289 3.960 -0.000 0.000 0.289 135 G HA3 0.330 4.289 3.960 -0.000 0.000 0.289 135 G C 0.130 175.091 174.900 0.101 0.000 1.192 135 G CA -0.346 44.679 45.100 -0.125 0.000 0.921 135 G HN 0.532 nan 8.290 nan 0.000 0.512 136 Q N 0.063 120.004 119.800 0.234 0.000 2.211 136 Q HA 0.187 4.527 4.340 -0.000 0.000 0.231 136 Q C 1.342 177.505 176.000 0.271 0.000 0.865 136 Q CA 0.270 56.206 55.803 0.222 0.000 0.997 136 Q CB 0.617 29.472 28.738 0.196 0.000 1.101 136 Q HN 1.102 nan 8.270 nan 0.000 0.468 137 G N 1.347 110.393 108.800 0.411 0.000 2.283 137 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.280 137 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.280 137 G C 0.201 175.124 174.900 0.039 0.000 1.029 137 G CA 1.237 46.540 45.100 0.337 0.000 0.840 137 G HN 0.417 nan 8.290 nan 0.000 0.505 138 T N -1.623 112.913 114.554 -0.030 0.000 2.749 138 T HA 0.702 5.052 4.350 -0.000 0.000 0.310 138 T C 0.170 174.724 174.700 -0.242 0.000 1.496 138 T CA 0.749 62.749 62.100 -0.166 0.000 1.006 138 T CB 1.220 70.106 68.868 0.029 0.000 1.457 138 T HN 1.076 nan 8.240 nan 0.000 0.497 139 T N 0.790 115.193 114.554 -0.252 0.000 2.948 139 T HA 0.581 4.931 4.350 -0.000 0.000 0.285 139 T C 1.369 175.988 174.700 -0.136 0.000 1.019 139 T CA -0.803 61.160 62.100 -0.228 0.000 1.013 139 T CB 1.185 69.891 68.868 -0.270 0.000 1.117 139 T HN 0.517 nan 8.240 nan 0.000 0.533 140 L N -0.237 120.881 121.223 -0.174 0.000 2.072 140 L HA 0.122 4.462 4.340 -0.000 0.000 0.205 140 L C 0.842 177.585 176.870 -0.212 0.000 1.079 140 L CA 1.382 56.048 54.840 -0.290 0.000 0.752 140 L CB 0.014 41.781 42.059 -0.486 0.000 0.906 140 L HN 0.699 nan 8.230 nan 0.000 0.436 141 D N 1.044 121.356 120.400 -0.147 0.000 2.522 141 D HA 0.156 4.796 4.640 -0.000 0.000 0.218 141 D C -1.018 175.243 176.300 -0.065 0.000 1.149 141 D CA 0.103 54.055 54.000 -0.079 0.000 0.981 141 D CB -0.371 40.392 40.800 -0.061 0.000 1.041 141 D HN 0.320 nan 8.370 nan 0.000 0.518 142 N N 1.737 120.407 118.700 -0.050 0.000 2.521 142 N HA 0.037 4.777 4.740 -0.000 0.000 0.269 142 N C 0.614 176.090 175.510 -0.057 0.000 1.079 142 N CA -0.534 52.486 53.050 -0.050 0.000 0.980 142 N CB 0.958 39.424 38.487 -0.035 0.000 1.667 142 N HN -0.140 nan 8.380 nan 0.000 0.498 143 K N 0.992 121.308 120.400 -0.141 0.000 2.360 143 K HA -0.150 4.170 4.320 -0.000 0.000 0.201 143 K C 0.375 176.874 176.600 -0.169 0.000 1.046 143 K CA 1.126 57.314 56.287 -0.165 0.000 0.940 143 K CB -0.185 32.176 32.500 -0.232 0.000 0.748 143 K HN 0.609 nan 8.250 nan 0.000 0.465 144 H N -0.362 118.709 119.070 0.002 0.000 2.556 144 H HA -0.006 4.550 4.556 -0.000 0.000 0.268 144 H C 1.980 177.345 175.328 0.062 0.000 0.996 144 H CA 0.860 56.920 56.048 0.020 0.000 1.157 144 H CB 0.199 29.958 29.762 -0.006 0.000 1.355 144 H HN 0.198 nan 8.280 nan 0.000 0.597 145 S N -0.422 115.372 115.700 0.156 0.000 2.527 145 S HA -0.078 4.392 4.470 -0.000 0.000 0.222 145 S C 1.057 175.815 174.600 0.262 0.000 0.985 145 S CA -0.369 57.951 58.200 0.200 0.000 0.921 145 S CB -0.090 63.208 63.200 0.164 0.000 0.772 145 S HN 0.263 nan 8.310 nan 0.000 0.529 146 N N 2.943 121.767 118.700 0.208 0.000 2.412 146 N HA 0.009 4.749 4.740 -0.000 0.000 0.258 146 N C -0.190 175.446 175.510 0.209 0.000 1.236 146 N CA 0.911 54.084 53.050 0.206 0.000 0.882 146 N CB -0.205 38.300 38.487 0.030 0.000 1.066 146 N HN 0.228 nan 8.380 nan 0.000 0.465 147 D N 1.310 121.857 120.400 0.245 0.000 2.746 147 D HA -0.145 4.495 4.640 -0.000 0.000 0.236 147 D C 0.066 176.451 176.300 0.141 0.000 1.129 147 D CA 1.318 55.427 54.000 0.181 0.000 0.691 147 D CB -1.260 39.674 40.800 0.223 0.000 1.077 147 D HN 0.693 nan 8.370 nan 0.000 0.432 148 T N -3.570 111.075 114.554 0.153 0.000 3.219 148 T HA 0.151 4.501 4.350 -0.000 0.000 0.249 148 T C 2.120 176.851 174.700 0.052 0.000 1.099 148 T CA 0.472 62.661 62.100 0.148 0.000 0.988 148 T CB 0.034 69.028 68.868 0.209 0.000 0.999 148 T HN 0.130 nan 8.240 nan 0.000 0.550 149 V N -0.112 119.745 119.914 -0.095 0.000 2.490 149 V HA -0.119 4.001 4.120 -0.000 0.000 0.250 149 V C 1.286 177.275 176.094 -0.174 0.000 1.061 149 V CA 0.827 63.026 62.300 -0.169 0.000 1.064 149 V CB -1.212 30.439 31.823 -0.288 0.000 0.670 149 V HN 0.628 nan 8.190 nan 0.000 0.461 150 H N 1.804 120.899 119.070 0.041 0.000 2.848 150 H HA 0.092 4.648 4.556 -0.000 0.000 0.341 150 H C 0.740 176.062 175.328 -0.010 0.000 1.060 150 H CA 0.218 56.269 56.048 0.005 0.000 1.444 150 H CB 0.803 30.566 29.762 0.002 0.000 1.446 150 H HN 0.341 nan 8.280 nan 0.000 0.583 151 D N 2.629 123.071 120.400 0.070 0.000 2.277 151 D HA -0.031 4.609 4.640 -0.000 0.000 0.208 151 D C 0.306 176.567 176.300 -0.066 0.000 0.962 151 D CA 0.982 54.980 54.000 -0.004 0.000 0.865 151 D CB 0.611 41.384 40.800 -0.045 0.000 0.939 151 D HN 0.422 nan 8.370 nan 0.000 0.510 152 R N 0.468 120.878 120.500 -0.150 0.000 2.483 152 R HA 0.574 4.914 4.340 -0.000 0.000 0.303 152 R C -0.413 175.804 176.300 -0.138 0.000 0.987 152 R CA -0.395 55.520 56.100 -0.309 0.000 0.881 152 R CB 1.963 31.734 30.300 -0.881 0.000 1.177 152 R HN -0.005 nan 8.270 nan 0.000 0.451 153 I N -1.088 119.484 120.570 0.003 0.000 2.994 153 I HA 0.557 4.727 4.170 -0.000 0.000 0.306 153 I C -2.236 173.846 176.117 -0.059 0.000 1.195 153 I CA -2.914 58.355 61.300 -0.053 0.000 1.001 153 I CB 2.543 40.521 38.000 -0.037 0.000 1.244 153 I HN 0.244 nan 8.210 nan 0.000 0.437 154 P HA -0.051 nan 4.420 nan 0.000 0.230 154 P C 0.727 177.950 177.300 -0.128 0.000 1.158 154 P CA 1.169 64.137 63.100 -0.220 0.000 0.769 154 P CB -0.161 31.374 31.700 -0.275 0.000 0.807 155 H N -1.263 117.853 119.070 0.077 0.000 2.539 155 H HA 0.193 4.749 4.556 -0.000 0.000 0.267 155 H C 0.702 176.079 175.328 0.081 0.000 0.982 155 H CA 0.080 56.166 56.048 0.063 0.000 1.146 155 H CB -0.232 29.560 29.762 0.050 0.000 1.382 155 H HN 0.146 nan 8.280 nan 0.000 0.577 156 R N 1.728 122.322 120.500 0.158 0.000 2.438 156 R HA 0.251 4.591 4.340 -0.000 0.000 0.287 156 R C 0.227 176.545 176.300 0.030 0.000 1.077 156 R CA 0.155 56.323 56.100 0.114 0.000 1.034 156 R CB 0.693 31.079 30.300 0.144 0.000 0.993 156 R HN 0.193 nan 8.270 nan 0.000 0.459 157 T N -0.587 113.934 114.554 -0.055 0.000 2.896 157 T HA 0.360 4.710 4.350 -0.000 0.000 0.297 157 T C -0.691 173.863 174.700 -0.243 0.000 1.108 157 T CA -1.021 60.995 62.100 -0.142 0.000 1.004 157 T CB 1.425 70.209 68.868 -0.139 0.000 1.159 157 T HN 0.273 nan 8.240 nan 0.000 0.499 158 L N 2.003 123.079 121.223 -0.246 0.000 2.281 158 L HA 0.551 4.891 4.340 -0.000 0.000 0.285 158 L C -0.845 175.781 176.870 -0.408 0.000 1.074 158 L CA -0.633 54.046 54.840 -0.268 0.000 0.817 158 L CB -0.186 41.769 42.059 -0.175 0.000 1.168 158 L HN 0.650 nan 8.230 nan 0.000 0.434 159 L N 6.156 127.031 121.223 -0.580 0.000 2.343 159 L HA 0.560 4.900 4.340 -0.000 0.000 0.275 159 L C -0.089 176.410 176.870 -0.618 0.000 1.056 159 L CA -0.277 54.096 54.840 -0.778 0.000 0.804 159 L CB 1.494 42.752 42.059 -1.335 0.000 1.203 159 L HN 0.696 nan 8.230 nan 0.000 0.440 160 M N 3.458 122.756 119.600 -0.504 0.000 2.324 160 M HA 0.427 4.907 4.480 -0.000 0.000 0.288 160 M C -1.841 174.266 176.300 -0.323 0.000 1.097 160 M CA -0.187 54.765 55.300 -0.580 0.000 0.928 160 M CB 2.105 34.292 32.600 -0.690 0.000 1.648 160 M HN 0.695 nan 8.290 nan 0.000 0.460 161 N N 1.503 120.076 118.700 -0.212 0.000 2.610 161 N HA 0.310 5.050 4.740 -0.000 0.000 0.264 161 N C -1.689 173.780 175.510 -0.068 0.000 1.348 161 N CA -0.959 52.050 53.050 -0.069 0.000 0.819 161 N CB 2.343 40.797 38.487 -0.055 0.000 1.521 161 N HN 0.621 nan 8.380 nan 0.000 0.497 162 E N 0.974 121.109 120.200 -0.108 0.000 2.398 162 E HA 0.019 4.369 4.350 -0.000 0.000 0.263 162 E C -0.518 175.903 176.600 -0.299 0.000 1.046 162 E CA -0.283 55.918 56.400 -0.331 0.000 0.908 162 E CB 0.787 30.312 29.700 -0.293 0.000 0.963 162 E HN 0.240 nan 8.360 nan 0.000 0.431 163 L N 2.472 123.486 121.223 -0.349 0.000 2.584 163 L HA 0.082 4.422 4.340 -0.000 0.000 0.272 163 L C 1.056 177.744 176.870 -0.304 0.000 1.195 163 L CA 1.887 56.542 54.840 -0.308 0.000 0.920 163 L CB -0.154 41.721 42.059 -0.307 0.000 1.173 163 L HN 0.800 nan 8.230 nan 0.000 0.489 164 G N 2.980 111.606 108.800 -0.291 0.000 2.313 164 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.215 164 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.215 164 G C 0.130 174.887 174.900 -0.238 0.000 1.023 164 G CA -0.017 44.926 45.100 -0.261 0.000 0.626 164 G HN 1.287 nan 8.290 nan 0.000 0.503 165 V N 2.775 122.550 119.914 -0.232 0.000 2.461 165 V HA 0.722 4.842 4.120 -0.000 0.000 0.275 165 V C -1.516 174.423 176.094 -0.259 0.000 1.047 165 V CA -1.446 60.745 62.300 -0.182 0.000 0.955 165 V CB 1.291 33.055 31.823 -0.099 0.000 0.988 165 V HN 0.290 nan 8.190 nan 0.000 0.471 166 P HA 0.214 nan 4.420 nan 0.000 0.273 166 P C -0.703 176.437 177.300 -0.265 0.000 1.250 166 P CA -0.240 62.644 63.100 -0.361 0.000 0.793 166 P CB 0.438 32.032 31.700 -0.177 0.000 1.011 167 F N 0.459 120.444 119.950 0.059 0.000 2.619 167 F HA 0.173 4.699 4.527 -0.000 0.000 0.350 167 F C 1.522 177.471 175.800 0.248 0.000 1.259 167 F CA -0.157 57.877 58.000 0.057 0.000 1.204 167 F CB -1.654 37.327 39.000 -0.032 0.000 1.556 167 F HN 0.326 nan 8.300 nan 0.000 0.650 168 H N -0.911 118.320 119.070 0.269 0.000 2.505 168 H HA 0.395 4.951 4.556 -0.000 0.000 0.358 168 H C 0.913 176.404 175.328 0.271 0.000 1.304 168 H CA -0.965 55.196 56.048 0.187 0.000 1.393 168 H CB 0.748 30.548 29.762 0.064 0.000 1.591 168 H HN 0.366 nan 8.280 nan 0.000 0.595 169 L N 0.572 121.867 121.223 0.120 0.000 2.642 169 L HA -0.015 4.325 4.340 -0.000 0.000 0.236 169 L C 1.850 178.751 176.870 0.051 0.000 1.169 169 L CA 1.109 55.975 54.840 0.043 0.000 0.851 169 L CB -0.320 41.729 42.059 -0.018 0.000 0.968 169 L HN 1.019 nan 8.230 nan 0.000 0.453 170 G N -1.315 107.450 108.800 -0.058 0.000 3.337 170 G HA2 0.053 4.013 3.960 -0.000 0.000 0.246 170 G HA3 0.053 4.013 3.960 -0.000 0.000 0.246 170 G C 0.499 175.307 174.900 -0.153 0.000 1.131 170 G CA -0.170 44.913 45.100 -0.029 0.000 0.773 170 G HN 0.132 nan 8.290 nan 0.000 0.544 171 T N 0.584 114.993 114.554 -0.241 0.000 2.918 171 T HA 0.290 4.640 4.350 -0.000 0.000 0.302 171 T C 0.328 174.954 174.700 -0.123 0.000 1.045 171 T CA -0.224 61.762 62.100 -0.191 0.000 1.114 171 T CB 1.727 70.499 68.868 -0.160 0.000 0.965 171 T HN 0.244 nan 8.240 nan 0.000 0.540 172 R N 1.649 122.044 120.500 -0.175 0.000 2.254 172 R HA 0.162 4.502 4.340 -0.000 0.000 0.318 172 R C -0.295 175.843 176.300 -0.270 0.000 1.031 172 R CA -0.445 55.547 56.100 -0.180 0.000 0.905 172 R CB 0.444 30.639 30.300 -0.175 0.000 1.050 172 R HN 0.630 nan 8.270 nan 0.000 0.456 173 Q N 3.574 123.239 119.800 -0.225 0.000 2.423 173 Q HA 0.093 4.433 4.340 -0.000 0.000 0.235 173 Q C 0.908 176.762 176.000 -0.243 0.000 1.100 173 Q CA -0.388 55.251 55.803 -0.274 0.000 0.908 173 Q CB 1.648 30.282 28.738 -0.173 0.000 1.312 173 Q HN 0.551 nan 8.270 nan 0.000 0.497 174 V N 1.259 120.988 119.914 -0.308 0.000 2.594 174 V HA -0.189 3.931 4.120 -0.000 0.000 0.253 174 V C 0.939 176.866 176.094 -0.279 0.000 1.069 174 V CA 1.258 63.353 62.300 -0.341 0.000 1.082 174 V CB -0.624 30.872 31.823 -0.545 0.000 0.680 174 V HN 1.000 nan 8.190 nan 0.000 0.469 175 c N -2.837 115.623 118.600 -0.233 0.000 3.216 175 c HA 0.513 5.083 4.570 -0.000 0.000 0.346 175 c C -0.751 173.246 174.090 -0.154 0.000 1.384 175 c CA -1.738 54.486 56.329 -0.174 0.000 1.208 175 c CB 0.578 42.982 42.510 -0.176 0.000 1.483 175 c HN 0.098 nan 8.230 nan 0.000 0.453 176 I N 2.369 122.858 120.570 -0.136 0.000 2.395 176 I HA 0.595 4.765 4.170 -0.000 0.000 0.289 176 I C 0.562 176.566 176.117 -0.189 0.000 1.023 176 I CA 0.494 61.717 61.300 -0.127 0.000 1.350 176 I CB 1.206 39.144 38.000 -0.105 0.000 1.409 176 I HN 1.156 nan 8.210 nan 0.000 0.507 177 A N 7.398 130.114 122.820 -0.174 0.000 2.573 177 A HA 0.396 4.716 4.320 -0.000 0.000 0.299 177 A C -0.706 176.839 177.584 -0.065 0.000 1.060 177 A CA -0.832 51.066 52.037 -0.232 0.000 0.736 177 A CB 0.769 19.664 19.000 -0.175 0.000 1.280 177 A HN 0.914 nan 8.150 nan 0.000 0.401 178 W N 1.295 122.569 121.300 -0.044 0.000 2.846 178 W HA 0.571 5.231 4.660 -0.000 0.000 0.391 178 W C 0.022 176.533 176.519 -0.013 0.000 1.011 178 W CA 0.173 57.503 57.345 -0.026 0.000 1.832 178 W CB 0.315 29.761 29.460 -0.025 0.000 1.151 178 W HN 0.848 nan 8.180 nan 0.000 0.582 179 S N 1.521 117.337 115.700 0.193 0.000 2.563 179 S HA 0.497 4.967 4.470 -0.000 0.000 0.279 179 S C -0.623 173.980 174.600 0.005 0.000 1.155 179 S CA -0.049 58.257 58.200 0.177 0.000 0.928 179 S CB 1.328 64.706 63.200 0.296 0.000 1.107 179 S HN 0.231 nan 8.310 nan 0.000 0.462 180 S N 2.212 117.927 115.700 0.025 0.000 2.705 180 S HA 0.916 5.385 4.470 -0.000 0.000 0.280 180 S C -0.913 173.636 174.600 -0.085 0.000 1.174 180 S CA -0.524 57.668 58.200 -0.013 0.000 0.823 180 S CB 1.593 64.838 63.200 0.075 0.000 1.162 180 S HN 1.402 nan 8.310 nan 0.000 0.487 181 S N 0.025 115.680 115.700 -0.075 0.000 2.582 181 S HA 0.621 5.091 4.470 -0.000 0.000 0.296 181 S C -1.617 172.968 174.600 -0.025 0.000 1.118 181 S CA -0.470 57.624 58.200 -0.177 0.000 0.947 181 S CB 0.804 63.932 63.200 -0.121 0.000 1.131 181 S HN 0.978 nan 8.310 nan 0.000 0.453 182 S N 2.504 118.199 115.700 -0.008 0.000 2.568 182 S HA 0.946 5.416 4.470 -0.000 0.000 0.293 182 S C -0.570 174.132 174.600 0.170 0.000 1.089 182 S CA -0.625 57.619 58.200 0.072 0.000 0.945 182 S CB 1.277 64.438 63.200 -0.065 0.000 1.077 182 S HN 1.481 nan 8.310 nan 0.000 0.485 183 c N 0.302 119.047 118.600 0.242 0.000 3.311 183 c HA 0.787 5.357 4.570 -0.000 0.000 0.325 183 c C -1.073 173.012 174.090 -0.009 0.000 1.352 183 c CA -0.968 55.472 56.329 0.186 0.000 1.308 183 c CB 0.411 42.998 42.510 0.127 0.000 1.619 183 c HN 1.084 nan 8.230 nan 0.000 0.469 184 H N 0.612 119.478 119.070 -0.339 0.000 2.547 184 H HA 0.538 5.094 4.556 -0.000 0.000 0.342 184 H C 0.310 175.535 175.328 -0.172 0.000 1.048 184 H CA -0.023 55.667 56.048 -0.596 0.000 1.204 184 H CB 1.400 30.416 29.762 -1.242 0.000 1.493 184 H HN 0.835 nan 8.280 nan 0.000 0.511 185 D N 3.179 123.468 120.400 -0.186 0.000 2.336 185 D HA 0.142 4.782 4.640 -0.000 0.000 0.228 185 D C 1.327 177.737 176.300 0.183 0.000 1.120 185 D CA 0.587 54.636 54.000 0.081 0.000 0.839 185 D CB 0.116 40.996 40.800 0.134 0.000 0.932 185 D HN 0.919 nan 8.370 nan 0.000 0.509 186 G N 1.397 110.330 108.800 0.222 0.000 2.659 186 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.212 186 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.212 186 G C 1.202 176.210 174.900 0.179 0.000 1.226 186 G CA 0.175 45.395 45.100 0.199 0.000 0.739 186 G HN 0.399 nan 8.290 nan 0.000 0.528 187 K N 1.036 121.442 120.400 0.010 0.000 2.334 187 K HA 0.663 4.983 4.320 -0.000 0.000 0.195 187 K C 0.738 177.208 176.600 -0.218 0.000 1.045 187 K CA 0.945 57.191 56.287 -0.067 0.000 1.004 187 K CB 0.941 33.374 32.500 -0.111 0.000 0.837 187 K HN 1.059 nan 8.250 nan 0.000 0.510 188 A N 0.107 122.557 122.820 -0.615 0.000 2.566 188 A HA 0.439 4.759 4.320 -0.000 0.000 0.290 188 A C -2.068 175.011 177.584 -0.842 0.000 1.071 188 A CA -0.934 50.717 52.037 -0.643 0.000 0.658 188 A CB 0.127 18.701 19.000 -0.710 0.000 1.285 188 A HN 0.181 nan 8.150 nan 0.000 0.427 189 W N -0.243 120.775 121.300 -0.470 0.000 2.237 189 W HA 0.574 5.234 4.660 -0.000 0.000 0.335 189 W C -0.057 176.244 176.519 -0.365 0.000 1.230 189 W CA 0.229 57.368 57.345 -0.344 0.000 1.253 189 W CB 1.381 30.687 29.460 -0.257 0.000 1.129 189 W HN 0.585 nan 8.180 nan 0.000 0.590 190 L N 4.055 125.279 121.223 0.002 0.000 2.333 190 L HA 0.462 4.802 4.340 -0.000 0.000 0.280 190 L C -1.059 175.762 176.870 -0.082 0.000 1.004 190 L CA -0.581 54.331 54.840 0.120 0.000 0.820 190 L CB 0.707 42.897 42.059 0.218 0.000 1.247 190 L HN 0.352 nan 8.230 nan 0.000 0.416 191 H N 4.566 123.751 119.070 0.191 0.000 2.609 191 H HA 0.560 5.116 4.556 -0.000 0.000 0.344 191 H C -0.981 174.340 175.328 -0.012 0.000 1.040 191 H CA -0.586 55.511 56.048 0.083 0.000 1.216 191 H CB 2.276 32.061 29.762 0.038 0.000 1.529 191 H HN 0.522 nan 8.280 nan 0.000 0.519 192 V N 1.720 121.641 119.914 0.010 0.000 2.417 192 V HA 0.577 4.697 4.120 -0.000 0.000 0.291 192 V C -0.417 175.548 176.094 -0.215 0.000 1.024 192 V CA -0.406 61.742 62.300 -0.253 0.000 0.861 192 V CB 0.676 32.333 31.823 -0.277 0.000 0.985 192 V HN 0.773 nan 8.190 nan 0.000 0.436 193 c N 6.411 124.830 118.600 -0.302 0.000 2.498 193 c HA 0.705 5.275 4.570 -0.000 0.000 0.316 193 c C -0.139 173.728 174.090 -0.372 0.000 1.209 193 c CA -0.706 55.465 56.329 -0.263 0.000 1.518 193 c CB 0.690 43.072 42.510 -0.213 0.000 2.147 193 c HN 0.895 nan 8.230 nan 0.000 0.483 194 I N 3.121 123.417 120.570 -0.457 0.000 2.418 194 I HA 0.561 4.731 4.170 -0.000 0.000 0.287 194 I C 0.079 175.488 176.117 -1.181 0.000 1.008 194 I CA 0.328 61.206 61.300 -0.703 0.000 1.104 194 I CB 1.867 39.489 38.000 -0.631 0.000 1.264 194 I HN 0.819 nan 8.210 nan 0.000 0.438 195 T N 2.044 116.016 114.554 -0.970 0.000 2.838 195 T HA 0.952 5.302 4.350 -0.000 0.000 0.292 195 T C -0.134 174.298 174.700 -0.447 0.000 1.113 195 T CA -0.820 60.704 62.100 -0.960 0.000 1.008 195 T CB 2.209 70.838 68.868 -0.397 0.000 1.259 195 T HN 1.064 nan 8.240 nan 0.000 0.520 196 G N 0.243 109.036 108.800 -0.011 0.000 2.353 196 G HA2 0.213 4.173 3.960 -0.000 0.000 0.615 196 G HA3 0.213 4.173 3.960 -0.000 0.000 0.615 196 G C -1.911 173.177 174.900 0.312 0.000 1.280 196 G CA -1.014 44.151 45.100 0.109 0.000 1.000 196 G HN 0.809 nan 8.290 nan 0.000 0.516 197 D N 0.273 120.769 120.400 0.159 0.000 2.414 197 D HA 0.265 4.905 4.640 -0.000 0.000 0.242 197 D C 1.150 177.539 176.300 0.149 0.000 1.129 197 D CA -0.220 53.851 54.000 0.119 0.000 0.885 197 D CB 1.023 41.854 40.800 0.052 0.000 1.198 197 D HN 0.325 nan 8.370 nan 0.000 0.437 198 D N 1.483 121.919 120.400 0.059 0.000 2.123 198 D HA -0.156 4.484 4.640 -0.000 0.000 0.196 198 D C 1.469 177.778 176.300 0.015 0.000 0.992 198 D CA 1.167 55.165 54.000 -0.004 0.000 0.833 198 D CB 0.249 40.990 40.800 -0.097 0.000 0.954 198 D HN 0.288 nan 8.370 nan 0.000 0.455 199 K N 0.054 120.457 120.400 0.006 0.000 2.418 199 K HA 0.014 4.334 4.320 -0.000 0.000 0.195 199 K C 0.654 177.257 176.600 0.006 0.000 1.035 199 K CA 0.240 56.526 56.287 -0.001 0.000 1.003 199 K CB 0.199 32.696 32.500 -0.005 0.000 0.793 199 K HN 0.009 nan 8.250 nan 0.000 0.494 200 N N 0.268 118.982 118.700 0.024 0.000 2.620 200 N HA 0.148 4.888 4.740 -0.000 0.000 0.277 200 N C -1.375 174.145 175.510 0.017 0.000 1.726 200 N CA -0.076 52.982 53.050 0.013 0.000 0.840 200 N CB 0.531 39.025 38.487 0.013 0.000 1.379 200 N HN 0.035 nan 8.380 nan 0.000 0.506 201 A N -0.006 122.832 122.820 0.030 0.000 2.406 201 A HA 0.511 4.831 4.320 -0.000 0.000 0.243 201 A C 0.490 178.020 177.584 -0.089 0.000 1.082 201 A CA 0.133 52.170 52.037 -0.000 0.000 0.786 201 A CB 0.309 19.351 19.000 0.071 0.000 1.029 201 A HN 0.293 nan 8.150 nan 0.000 0.495 202 T N -0.340 114.126 114.554 -0.147 0.000 2.861 202 T HA 0.617 4.967 4.350 -0.000 0.000 0.287 202 T C -0.526 174.040 174.700 -0.225 0.000 1.003 202 T CA 0.078 62.100 62.100 -0.131 0.000 0.977 202 T CB 1.055 69.877 68.868 -0.076 0.000 0.996 202 T HN 1.546 nan 8.240 nan 0.000 0.448 203 A N 3.634 126.340 122.820 -0.190 0.000 2.260 203 A HA 0.701 5.021 4.320 -0.000 0.000 0.314 203 A C 0.189 177.565 177.584 -0.346 0.000 1.257 203 A CA -0.604 51.245 52.037 -0.312 0.000 0.871 203 A CB 0.626 19.461 19.000 -0.276 0.000 1.166 203 A HN 0.821 nan 8.150 nan 0.000 0.522 204 S N 1.239 116.699 115.700 -0.399 0.000 2.525 204 S HA 0.652 5.122 4.470 -0.000 0.000 0.290 204 S C -0.921 173.412 174.600 -0.446 0.000 1.152 204 S CA -0.145 57.895 58.200 -0.266 0.000 1.072 204 S CB 0.496 63.612 63.200 -0.140 0.000 1.027 204 S HN 0.465 nan 8.310 nan 0.000 0.500 205 F N 2.227 122.196 119.950 0.032 0.000 2.332 205 F HA 0.481 5.007 4.527 -0.000 0.000 0.368 205 F C 0.004 175.865 175.800 0.100 0.000 1.110 205 F CA -0.564 57.474 58.000 0.063 0.000 1.087 205 F CB 0.383 39.410 39.000 0.046 0.000 1.235 205 F HN 0.335 nan 8.300 nan 0.000 0.470 206 I N 4.112 124.810 120.570 0.212 0.000 2.336 206 I HA 0.234 4.403 4.170 -0.000 0.000 0.292 206 I C -1.106 175.200 176.117 0.315 0.000 0.991 206 I CA -0.852 60.583 61.300 0.225 0.000 1.227 206 I CB 1.147 39.249 38.000 0.171 0.000 1.366 206 I HN 0.458 nan 8.210 nan 0.000 0.466 207 Y N 5.713 126.099 120.300 0.144 0.000 2.373 207 Y HA 0.244 4.794 4.550 -0.000 0.000 0.336 207 Y C 0.192 176.155 175.900 0.105 0.000 0.979 207 Y CA -1.227 56.942 58.100 0.116 0.000 1.080 207 Y CB 1.173 39.689 38.460 0.093 0.000 1.190 207 Y HN 0.721 nan 8.280 nan 0.000 0.446 208 D N 4.433 124.585 120.400 -0.413 0.000 2.708 208 D HA -0.183 4.457 4.640 -0.000 0.000 0.236 208 D C 1.115 177.389 176.300 -0.043 0.000 1.146 208 D CA 2.365 56.195 54.000 -0.283 0.000 0.662 208 D CB -1.022 39.517 40.800 -0.435 0.000 1.059 208 D HN 1.352 nan 8.370 nan 0.000 0.428 209 G N -0.705 108.112 108.800 0.029 0.000 2.304 209 G HA2 -0.356 3.604 3.960 -0.000 0.000 0.252 209 G HA3 -0.356 3.604 3.960 -0.000 0.000 0.252 209 G C 0.386 175.321 174.900 0.057 0.000 1.014 209 G CA 0.447 45.573 45.100 0.044 0.000 0.619 209 G HN 0.625 nan 8.290 nan 0.000 0.525 210 R N 0.062 120.612 120.500 0.083 0.000 2.536 210 R HA 0.678 5.018 4.340 -0.000 0.000 0.279 210 R C -0.244 176.125 176.300 0.114 0.000 1.001 210 R CA -0.988 55.166 56.100 0.090 0.000 1.027 210 R CB 1.586 31.945 30.300 0.099 0.000 1.096 210 R HN 0.255 nan 8.270 nan 0.000 0.502 211 L N 1.843 123.119 121.223 0.090 0.000 2.367 211 L HA 0.044 4.384 4.340 -0.000 0.000 0.275 211 L C 0.600 177.541 176.870 0.119 0.000 1.129 211 L CA 0.295 55.194 54.840 0.099 0.000 0.839 211 L CB 1.168 43.268 42.059 0.069 0.000 1.133 211 L HN 0.506 nan 8.230 nan 0.000 0.453 212 V N 2.667 122.673 119.914 0.154 0.000 3.612 212 V HA 0.374 4.494 4.120 -0.000 0.000 0.268 212 V C -0.081 176.077 176.094 0.107 0.000 1.365 212 V CA 0.154 62.529 62.300 0.124 0.000 1.044 212 V CB 0.273 32.176 31.823 0.133 0.000 0.820 212 V HN 0.820 nan 8.190 nan 0.000 0.444 213 D N -0.831 119.672 120.400 0.171 0.000 2.710 213 D HA 0.507 5.147 4.640 -0.000 0.000 0.276 213 D C -1.387 175.110 176.300 0.329 0.000 1.267 213 D CA 0.433 54.531 54.000 0.163 0.000 0.772 213 D CB 2.426 43.244 40.800 0.031 0.000 1.299 213 D HN 0.220 nan 8.370 nan 0.000 0.421 214 S N -0.137 115.736 115.700 0.289 0.000 2.588 214 S HA 0.780 5.250 4.470 -0.000 0.000 0.269 214 S C -1.124 173.641 174.600 0.274 0.000 1.157 214 S CA -0.796 57.594 58.200 0.317 0.000 0.824 214 S CB 1.697 64.978 63.200 0.134 0.000 1.126 214 S HN 0.504 nan 8.310 nan 0.000 0.464 215 I N 0.315 121.050 120.570 0.274 0.000 2.802 215 I HA 0.695 4.865 4.170 -0.000 0.000 0.298 215 I C 0.013 176.212 176.117 0.135 0.000 1.176 215 I CA -0.523 60.917 61.300 0.233 0.000 1.025 215 I CB 2.140 40.359 38.000 0.365 0.000 1.243 215 I HN 1.038 nan 8.210 nan 0.000 0.424 216 G N 2.323 111.193 108.800 0.116 0.000 2.491 216 G HA2 0.358 4.318 3.960 -0.000 0.000 0.327 216 G HA3 0.358 4.318 3.960 -0.000 0.000 0.327 216 G C -0.809 174.102 174.900 0.019 0.000 1.189 216 G CA -0.477 44.650 45.100 0.044 0.000 0.956 216 G HN 0.519 nan 8.290 nan 0.000 0.491 217 S N -0.280 115.373 115.700 -0.078 0.000 2.515 217 S HA 0.041 4.510 4.470 -0.000 0.000 0.285 217 S C 1.140 175.706 174.600 -0.056 0.000 1.265 217 S CA 0.040 58.114 58.200 -0.210 0.000 1.079 217 S CB -0.057 63.048 63.200 -0.159 0.000 0.877 217 S HN 0.556 nan 8.310 nan 0.000 0.493 218 W N 3.494 124.812 121.300 0.031 0.000 2.494 218 W HA 0.246 4.906 4.660 -0.000 0.000 0.286 218 W C 1.408 177.939 176.519 0.020 0.000 1.218 218 W CA 0.438 57.796 57.345 0.022 0.000 1.313 218 W CB -0.691 28.780 29.460 0.019 0.000 1.105 218 W HN 0.564 nan 8.180 nan 0.000 0.561 219 S N 0.628 116.385 115.700 0.096 0.000 2.575 219 S HA 0.040 4.510 4.470 -0.000 0.000 0.237 219 S C 0.075 174.681 174.600 0.009 0.000 0.975 219 S CA -0.063 58.198 58.200 0.102 0.000 0.960 219 S CB -0.279 63.000 63.200 0.131 0.000 0.822 219 S HN 0.218 nan 8.310 nan 0.000 0.472 220 Q N 1.082 120.864 119.800 -0.029 0.000 2.461 220 Q HA -0.203 4.137 4.340 -0.000 0.000 0.264 220 Q C -0.388 175.593 176.000 -0.030 0.000 1.085 220 Q CA 0.808 56.597 55.803 -0.025 0.000 1.006 220 Q CB -1.792 26.948 28.738 0.003 0.000 1.437 220 Q HN 0.428 nan 8.270 nan 0.000 0.514 221 N N 0.027 118.695 118.700 -0.053 0.000 2.685 221 N HA 0.343 5.083 4.740 -0.000 0.000 0.252 221 N C -1.054 174.422 175.510 -0.055 0.000 1.261 221 N CA -0.364 52.660 53.050 -0.044 0.000 0.768 221 N CB 0.429 38.898 38.487 -0.030 0.000 1.304 221 N HN 0.272 nan 8.380 nan 0.000 0.536 222 I N 1.453 121.999 120.570 -0.040 0.000 7.450 222 I HA -0.322 3.848 4.170 -0.000 0.000 0.126 222 I C -0.294 175.836 176.117 0.022 0.000 1.700 222 I CA 0.145 61.442 61.300 -0.004 0.000 2.278 222 I CB -0.521 37.427 38.000 -0.086 0.000 3.393 222 I HN 0.410 nan 8.210 nan 0.000 0.236 223 L N 7.585 128.817 121.223 0.014 0.000 2.513 223 L HA 0.295 4.635 4.340 -0.000 0.000 0.272 223 L C 0.694 177.597 176.870 0.056 0.000 1.187 223 L CA 0.833 55.578 54.840 -0.158 0.000 0.895 223 L CB 0.328 42.206 42.059 -0.302 0.000 1.147 223 L HN 0.416 nan 8.230 nan 0.000 0.483 224 R N 2.714 123.232 120.500 0.030 0.000 2.905 224 R HA 0.867 5.207 4.340 -0.000 0.000 0.260 224 R C -0.669 175.665 176.300 0.056 0.000 1.086 224 R CA -0.919 55.250 56.100 0.116 0.000 0.978 224 R CB 1.558 31.927 30.300 0.115 0.000 1.215 224 R HN 0.586 nan 8.270 nan 0.000 0.480 225 T N -1.321 113.270 114.554 0.062 0.000 2.671 225 T HA 0.105 4.454 4.350 -0.000 0.000 0.300 225 T C 0.311 175.024 174.700 0.022 0.000 1.238 225 T CA -0.422 61.697 62.100 0.032 0.000 1.020 225 T CB 1.486 70.356 68.868 0.003 0.000 1.503 225 T HN 0.588 nan 8.240 nan 0.000 0.497 226 Q N 0.649 120.441 119.800 -0.014 0.000 2.066 226 Q HA -0.191 4.148 4.340 -0.000 0.000 0.216 226 Q C 0.150 176.129 176.000 -0.034 0.000 1.035 226 Q CA 2.882 58.662 55.803 -0.039 0.000 0.897 226 Q CB -0.121 28.560 28.738 -0.095 0.000 1.010 226 Q HN 0.706 nan 8.270 nan 0.000 0.416 227 E N -1.338 118.792 120.200 -0.117 0.000 2.833 227 E HA -0.148 4.202 4.350 -0.000 0.000 0.289 227 E C -0.599 175.806 176.600 -0.325 0.000 0.980 227 E CA 0.944 57.285 56.400 -0.100 0.000 0.897 227 E CB -2.265 27.563 29.700 0.212 0.000 1.440 227 E HN 0.449 nan 8.360 nan 0.000 0.410 228 S N -1.697 113.606 115.700 -0.663 0.000 2.694 228 S HA 0.369 4.839 4.470 -0.000 0.000 0.273 228 S C -0.600 173.680 174.600 -0.533 0.000 1.180 228 S CA -0.629 57.228 58.200 -0.570 0.000 0.864 228 S CB 2.125 65.403 63.200 0.130 0.000 1.198 228 S HN 0.186 nan 8.310 nan 0.000 0.499 229 E N 0.495 120.623 120.200 -0.120 0.000 2.384 229 E HA 0.340 4.690 4.350 -0.000 0.000 0.266 229 E C 0.511 177.107 176.600 -0.007 0.000 1.012 229 E CA -0.544 55.853 56.400 -0.005 0.000 0.901 229 E CB 0.206 30.018 29.700 0.186 0.000 0.967 229 E HN 0.773 nan 8.360 nan 0.000 0.435 230 c N 2.727 121.328 118.600 0.001 0.000 2.480 230 c HA 0.772 5.342 4.570 -0.000 0.000 0.344 230 c C 0.480 174.582 174.090 0.020 0.000 1.380 230 c CA -0.698 55.629 56.329 -0.003 0.000 2.386 230 c CB 0.116 42.632 42.510 0.009 0.000 2.210 230 c HN 0.597 nan 8.230 nan 0.000 0.640 231 V N -0.829 119.082 119.914 -0.004 0.000 2.888 231 V HA 0.716 4.836 4.120 -0.000 0.000 0.309 231 V C -0.709 175.420 176.094 0.058 0.000 1.114 231 V CA -0.308 61.998 62.300 0.010 0.000 0.940 231 V CB 0.948 32.688 31.823 -0.139 0.000 1.021 231 V HN 1.215 nan 8.190 nan 0.000 0.426 232 c N 6.149 124.858 118.600 0.181 0.000 2.417 232 c HA 0.776 5.346 4.570 -0.000 0.000 0.324 232 c C -0.148 174.119 174.090 0.295 0.000 1.240 232 c CA -0.674 55.761 56.329 0.175 0.000 1.632 232 c CB 0.456 43.051 42.510 0.141 0.000 2.241 232 c HN 0.855 nan 8.230 nan 0.000 0.499 233 I N 2.791 123.486 120.570 0.209 0.000 2.499 233 I HA 0.307 4.477 4.170 -0.000 0.000 0.288 233 I C -0.249 175.937 176.117 0.114 0.000 1.048 233 I CA -0.263 61.199 61.300 0.271 0.000 1.062 233 I CB 1.645 39.818 38.000 0.289 0.000 1.238 233 I HN 0.802 nan 8.210 nan 0.000 0.426 234 N N 4.235 122.980 118.700 0.075 0.000 2.713 234 N HA -0.222 4.518 4.740 -0.000 0.000 0.251 234 N C 0.713 176.003 175.510 -0.367 0.000 1.117 234 N CA 1.595 54.624 53.050 -0.034 0.000 0.770 234 N CB -0.869 37.638 38.487 0.033 0.000 1.137 234 N HN 1.148 nan 8.380 nan 0.000 0.566 235 G N -3.636 104.799 108.800 -0.608 0.000 2.278 235 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.210 235 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.210 235 G C 0.072 174.738 174.900 -0.391 0.000 1.000 235 G CA 0.106 44.584 45.100 -1.036 0.000 0.635 235 G HN 0.461 nan 8.290 nan 0.000 0.495 236 T N 1.390 115.852 114.554 -0.154 0.000 2.767 236 T HA 0.544 4.894 4.350 -0.000 0.000 0.284 236 T C 0.055 174.771 174.700 0.027 0.000 0.973 236 T CA -0.031 62.061 62.100 -0.012 0.000 0.996 236 T CB 1.773 70.711 68.868 0.116 0.000 0.927 236 T HN 0.449 nan 8.240 nan 0.000 0.456 237 c N 2.609 121.214 118.600 0.007 0.000 2.376 237 c HA 0.803 5.373 4.570 -0.000 0.000 0.335 237 c C 0.948 175.001 174.090 -0.061 0.000 1.229 237 c CA -0.700 55.633 56.329 0.006 0.000 1.867 237 c CB 0.954 43.480 42.510 0.027 0.000 2.319 237 c HN 0.920 nan 8.230 nan 0.000 0.515 238 T N 1.454 115.928 114.554 -0.133 0.000 2.856 238 T HA 0.701 5.050 4.350 -0.000 0.000 0.283 238 T C -1.040 173.541 174.700 -0.198 0.000 1.008 238 T CA -0.349 61.555 62.100 -0.327 0.000 0.997 238 T CB 1.282 69.808 68.868 -0.570 0.000 0.992 238 T HN 0.713 nan 8.240 nan 0.000 0.454 239 V N 4.953 124.767 119.914 -0.166 0.000 3.040 239 V HA 0.892 5.012 4.120 -0.000 0.000 0.312 239 V C -0.922 175.135 176.094 -0.062 0.000 1.115 239 V CA -0.522 61.740 62.300 -0.063 0.000 0.998 239 V CB 2.188 34.034 31.823 0.039 0.000 1.042 239 V HN 0.954 nan 8.190 nan 0.000 0.433 240 V N 4.472 124.371 119.914 -0.026 0.000 2.495 240 V HA 0.763 4.883 4.120 -0.000 0.000 0.298 240 V C -0.676 175.456 176.094 0.063 0.000 1.031 240 V CA -0.526 61.774 62.300 0.000 0.000 0.871 240 V CB 1.640 33.450 31.823 -0.022 0.000 0.988 240 V HN 0.926 nan 8.190 nan 0.000 0.432 241 M N 4.514 124.203 119.600 0.149 0.000 2.644 241 M HA 0.758 5.238 4.480 -0.000 0.000 0.304 241 M C -0.359 176.101 176.300 0.266 0.000 1.215 241 M CA -0.446 54.974 55.300 0.200 0.000 0.871 241 M CB 2.764 35.542 32.600 0.298 0.000 1.740 241 M HN 0.975 nan 8.290 nan 0.000 0.464 242 T N -1.880 112.775 114.554 0.168 0.000 2.883 242 T HA 0.626 4.976 4.350 -0.000 0.000 0.301 242 T C -1.949 172.780 174.700 0.050 0.000 1.158 242 T CA -0.651 61.561 62.100 0.187 0.000 1.007 242 T CB 2.397 71.294 68.868 0.049 0.000 1.186 242 T HN 0.685 nan 8.240 nan 0.000 0.499 243 D N -0.144 120.299 120.400 0.072 0.000 2.964 243 D HA 0.722 5.361 4.640 -0.000 0.000 0.234 243 D C 0.146 176.461 176.300 0.024 0.000 1.223 243 D CA 0.803 54.731 54.000 -0.119 0.000 0.889 243 D CB 1.735 42.190 40.800 -0.574 0.000 1.609 243 D HN 1.233 nan 8.370 nan 0.000 0.523 244 G N 1.030 109.833 108.800 0.004 0.000 2.334 244 G HA2 0.209 4.169 3.960 -0.000 0.000 0.249 244 G HA3 0.209 4.169 3.960 -0.000 0.000 0.249 244 G C -1.050 173.858 174.900 0.013 0.000 1.327 244 G CA -0.228 44.888 45.100 0.028 0.000 0.979 244 G HN 0.458 nan 8.290 nan 0.000 0.471 245 S N -0.269 115.431 115.700 -0.001 0.000 2.592 245 S HA 0.580 5.050 4.470 -0.000 0.000 0.271 245 S C 1.587 176.223 174.600 0.060 0.000 1.326 245 S CA 0.888 59.069 58.200 -0.033 0.000 1.024 245 S CB 1.136 64.247 63.200 -0.149 0.000 0.921 245 S HN 1.806 nan 8.310 nan 0.000 0.527 246 A N 2.884 125.718 122.820 0.023 0.000 1.874 246 A HA 0.227 4.547 4.320 -0.000 0.000 0.214 246 A C 0.859 178.431 177.584 -0.021 0.000 1.189 246 A CA 0.637 52.733 52.037 0.099 0.000 0.615 246 A CB -0.183 18.851 19.000 0.055 0.000 0.830 246 A HN 0.656 nan 8.150 nan 0.000 0.443 247 S N -0.535 115.066 115.700 -0.165 0.000 2.395 247 S HA 0.603 5.073 4.470 -0.000 0.000 0.207 247 S C -0.132 174.156 174.600 -0.520 0.000 1.454 247 S CA 0.006 58.046 58.200 -0.267 0.000 1.211 247 S CB 0.797 63.984 63.200 -0.021 0.000 1.093 247 S HN 1.163 nan 8.310 nan 0.000 0.472 248 G N 1.551 109.678 108.800 -1.121 0.000 2.315 248 G HA2 0.406 4.365 3.960 -0.000 0.000 0.294 248 G HA3 0.406 4.365 3.960 -0.000 0.000 0.294 248 G C -1.464 172.580 174.900 -1.428 0.000 1.300 248 G CA -1.118 43.147 45.100 -1.392 0.000 0.843 248 G HN 0.525 nan 8.290 nan 0.000 0.527 249 R N -0.139 119.736 120.500 -1.042 0.000 2.590 249 R HA 0.639 4.979 4.340 -0.000 0.000 0.274 249 R C 0.221 176.430 176.300 -0.152 0.000 1.061 249 R CA 0.832 56.643 56.100 -0.482 0.000 1.081 249 R CB 0.583 30.756 30.300 -0.212 0.000 0.984 249 R HN 1.273 nan 8.270 nan 0.000 0.448 250 A N 2.622 125.467 122.820 0.042 0.000 2.569 250 A HA 0.348 4.668 4.320 -0.000 0.000 0.290 250 A C -1.680 175.965 177.584 0.101 0.000 1.136 250 A CA -0.795 51.287 52.037 0.075 0.000 0.710 250 A CB 1.695 20.750 19.000 0.092 0.000 1.303 250 A HN 0.725 nan 8.150 nan 0.000 0.413 251 D N 0.628 121.121 120.400 0.154 0.000 2.303 251 D HA 0.580 5.220 4.640 -0.000 0.000 0.236 251 D C -0.907 175.559 176.300 0.277 0.000 1.068 251 D CA 0.337 54.459 54.000 0.203 0.000 0.830 251 D CB 1.366 42.342 40.800 0.293 0.000 1.109 251 D HN 0.319 nan 8.370 nan 0.000 0.496 252 T N 4.785 119.428 114.554 0.150 0.000 2.807 252 T HA 0.551 4.901 4.350 -0.000 0.000 0.279 252 T C -0.167 174.558 174.700 0.042 0.000 0.993 252 T CA -0.811 61.370 62.100 0.134 0.000 0.970 252 T CB 1.208 70.114 68.868 0.062 0.000 0.950 252 T HN 0.214 nan 8.240 nan 0.000 0.441 253 R N 2.412 122.935 120.500 0.037 0.000 2.744 253 R HA 0.586 4.926 4.340 -0.000 0.000 0.279 253 R C -1.364 174.932 176.300 -0.007 0.000 0.977 253 R CA -0.944 55.095 56.100 -0.101 0.000 0.906 253 R CB 1.906 31.962 30.300 -0.406 0.000 1.197 253 R HN 0.430 nan 8.270 nan 0.000 0.463 254 I N 2.747 123.303 120.570 -0.024 0.000 2.354 254 I HA 0.333 4.503 4.170 -0.000 0.000 0.292 254 I C -0.136 175.925 176.117 -0.092 0.000 0.989 254 I CA -0.256 61.002 61.300 -0.071 0.000 1.188 254 I CB 1.304 39.259 38.000 -0.074 0.000 1.342 254 I HN 0.225 nan 8.210 nan 0.000 0.457 255 L N 5.942 127.079 121.223 -0.142 0.000 2.325 255 L HA 0.542 4.881 4.340 -0.000 0.000 0.278 255 L C -1.009 175.700 176.870 -0.269 0.000 1.023 255 L CA -0.663 54.119 54.840 -0.096 0.000 0.811 255 L CB 1.215 43.254 42.059 -0.034 0.000 1.249 255 L HN 0.340 nan 8.230 nan 0.000 0.431 256 F N 3.512 123.383 119.950 -0.132 0.000 2.444 256 F HA 0.571 5.098 4.527 -0.000 0.000 0.342 256 F C 0.206 175.911 175.800 -0.159 0.000 1.121 256 F CA -0.605 57.313 58.000 -0.135 0.000 0.997 256 F CB 1.768 40.623 39.000 -0.242 0.000 1.130 256 F HN 0.275 nan 8.300 nan 0.000 0.454 257 I N 1.947 122.513 120.570 -0.007 0.000 2.533 257 I HA 0.535 4.705 4.170 -0.000 0.000 0.290 257 I C -1.392 174.664 176.117 -0.101 0.000 1.056 257 I CA -0.433 60.809 61.300 -0.097 0.000 1.057 257 I CB 2.010 39.901 38.000 -0.182 0.000 1.240 257 I HN 0.561 nan 8.210 nan 0.000 0.423 258 E N 5.664 125.784 120.200 -0.134 0.000 2.151 258 E HA 0.294 4.644 4.350 -0.000 0.000 0.275 258 E C -0.761 175.673 176.600 -0.276 0.000 0.936 258 E CA -0.580 55.718 56.400 -0.171 0.000 0.777 258 E CB 1.352 30.986 29.700 -0.109 0.000 1.108 258 E HN 0.678 nan 8.360 nan 0.000 0.401 259 E N 1.595 121.498 120.200 -0.495 0.000 2.328 259 E HA -0.330 4.020 4.350 -0.000 0.000 0.233 259 E C 0.732 176.868 176.600 -0.773 0.000 1.219 259 E CA 0.425 56.247 56.400 -0.963 0.000 0.717 259 E CB -1.313 28.148 29.700 -0.398 0.000 1.210 259 E HN 1.091 nan 8.360 nan 0.000 0.381 260 G N -0.110 108.389 108.800 -0.501 0.000 2.253 260 G HA2 -0.390 3.570 3.960 -0.000 0.000 0.251 260 G HA3 -0.390 3.570 3.960 -0.000 0.000 0.251 260 G C 0.329 175.175 174.900 -0.091 0.000 0.998 260 G CA 0.621 45.674 45.100 -0.078 0.000 0.621 260 G HN 0.263 nan 8.290 nan 0.000 0.524 261 K N 1.537 121.838 120.400 -0.164 0.000 2.234 261 K HA 0.644 4.963 4.320 -0.000 0.000 0.277 261 K C 0.590 177.051 176.600 -0.232 0.000 1.038 261 K CA -0.983 55.203 56.287 -0.168 0.000 0.888 261 K CB 0.200 32.634 32.500 -0.111 0.000 1.091 261 K HN 0.267 nan 8.250 nan 0.000 0.467 262 I N 6.017 126.391 120.570 -0.327 0.000 2.664 262 I HA -0.089 4.081 4.170 -0.000 0.000 0.284 262 I C 1.160 177.168 176.117 -0.181 0.000 1.154 262 I CA -0.018 61.092 61.300 -0.318 0.000 1.402 262 I CB 0.457 38.230 38.000 -0.380 0.000 1.395 262 I HN 0.567 nan 8.210 nan 0.000 0.545 263 V N 2.811 122.648 119.914 -0.128 0.000 3.660 263 V HA 0.283 4.403 4.120 -0.000 0.000 0.276 263 V C 0.412 176.438 176.094 -0.114 0.000 1.317 263 V CA 0.410 62.650 62.300 -0.099 0.000 1.097 263 V CB -0.564 31.222 31.823 -0.062 0.000 0.863 263 V HN 0.859 nan 8.190 nan 0.000 0.438 264 H N -0.530 118.393 119.070 -0.245 0.000 3.043 264 H HA 0.572 5.128 4.556 -0.000 0.000 0.317 264 H C -2.234 172.991 175.328 -0.172 0.000 1.321 264 H CA -0.634 55.214 56.048 -0.333 0.000 1.243 264 H CB 2.092 31.337 29.762 -0.861 0.000 1.924 264 H HN 0.175 nan 8.280 nan 0.000 0.527 265 I N 2.397 122.851 120.570 -0.192 0.000 2.569 265 I HA 0.235 4.405 4.170 -0.000 0.000 0.290 265 I C -0.464 175.705 176.117 0.087 0.000 1.088 265 I CA -0.526 60.757 61.300 -0.028 0.000 1.047 265 I CB 2.116 40.004 38.000 -0.188 0.000 1.237 265 I HN 0.323 nan 8.210 nan 0.000 0.421 266 S N 6.965 122.778 115.700 0.187 0.000 2.502 266 S HA 0.524 4.994 4.470 -0.000 0.000 0.304 266 S C -2.524 172.102 174.600 0.043 0.000 1.097 266 S CA -1.205 57.102 58.200 0.177 0.000 1.045 266 S CB 2.154 65.526 63.200 0.288 0.000 1.019 266 S HN 0.408 nan 8.310 nan 0.000 0.481 267 P HA 0.197 nan 4.420 nan 0.000 0.274 267 P C -0.442 176.866 177.300 0.013 0.000 1.231 267 P CA -0.683 62.396 63.100 -0.034 0.000 0.790 267 P CB 0.567 32.236 31.700 -0.052 0.000 0.951 268 L N 1.889 123.119 121.223 0.011 0.000 2.483 268 L HA 0.379 4.719 4.340 -0.000 0.000 0.276 268 L C -0.036 176.855 176.870 0.036 0.000 1.213 268 L CA 0.602 55.460 54.840 0.029 0.000 0.843 268 L CB -0.454 41.624 42.059 0.033 0.000 1.107 268 L HN 0.629 nan 8.230 nan 0.000 0.487 269 A N 2.562 125.406 122.820 0.041 0.000 2.530 269 A HA 0.920 5.240 4.320 -0.000 0.000 0.288 269 A C 0.140 177.750 177.584 0.045 0.000 1.172 269 A CA -0.086 51.976 52.037 0.042 0.000 0.733 269 A CB 0.645 19.668 19.000 0.039 0.000 1.320 269 A HN 1.869 nan 8.150 nan 0.000 0.419 270 G N -0.471 108.356 108.800 0.045 0.000 2.584 270 G HA2 0.056 4.016 3.960 -0.000 0.000 0.229 270 G HA3 0.056 4.016 3.960 -0.000 0.000 0.229 270 G C 0.753 175.693 174.900 0.067 0.000 1.320 270 G CA 0.773 45.902 45.100 0.048 0.000 0.891 270 G HN 2.200 nan 8.290 nan 0.000 0.573 271 S N -0.048 115.703 115.700 0.084 0.000 2.556 271 S HA 0.625 5.095 4.470 -0.000 0.000 0.216 271 S C 1.184 175.915 174.600 0.217 0.000 0.970 271 S CA 1.323 59.600 58.200 0.128 0.000 0.912 271 S CB 0.301 63.573 63.200 0.119 0.000 0.790 271 S HN 2.206 nan 8.310 nan 0.000 0.504 272 A N 1.605 124.522 122.820 0.161 0.000 2.462 272 A HA 0.364 4.684 4.320 -0.000 0.000 0.243 272 A C 1.141 178.875 177.584 0.249 0.000 1.076 272 A CA -0.360 51.774 52.037 0.161 0.000 0.773 272 A CB 0.278 19.241 19.000 -0.061 0.000 1.010 272 A HN 0.385 nan 8.150 nan 0.000 0.493 273 Q N -0.104 119.919 119.800 0.372 0.000 2.391 273 Q HA 0.065 4.405 4.340 -0.000 0.000 0.211 273 Q C -0.395 175.928 176.000 0.538 0.000 0.908 273 Q CA 0.769 56.814 55.803 0.403 0.000 0.920 273 Q CB 0.414 29.355 28.738 0.338 0.000 1.056 273 Q HN 0.865 nan 8.270 nan 0.000 0.523 274 H N -0.949 118.305 119.070 0.307 0.000 3.029 274 H HA 0.449 5.004 4.556 -0.000 0.000 0.358 274 H C -1.797 173.613 175.328 0.137 0.000 1.129 274 H CA -0.498 55.702 56.048 0.253 0.000 1.230 274 H CB 1.491 31.460 29.762 0.345 0.000 1.827 274 H HN -0.247 nan 8.280 nan 0.000 0.530 275 V N 4.999 124.820 119.914 -0.156 0.000 2.524 275 V HA 0.387 4.507 4.120 -0.000 0.000 0.297 275 V C -0.458 175.532 176.094 -0.174 0.000 1.035 275 V CA -0.587 61.648 62.300 -0.109 0.000 0.867 275 V CB 1.626 33.414 31.823 -0.058 0.000 1.004 275 V HN 0.790 nan 8.190 nan 0.000 0.426 276 E N 2.147 122.291 120.200 -0.093 0.000 2.410 276 E HA 0.493 4.842 4.350 -0.000 0.000 0.269 276 E C -0.549 176.039 176.600 -0.019 0.000 0.937 276 E CA -0.988 55.379 56.400 -0.055 0.000 0.793 276 E CB 2.085 31.778 29.700 -0.013 0.000 1.314 276 E HN 0.694 nan 8.360 nan 0.000 0.447 277 E N 0.167 120.366 120.200 -0.001 0.000 2.122 277 E HA -0.242 4.108 4.350 -0.000 0.000 0.198 277 E C -0.750 175.846 176.600 -0.007 0.000 1.352 277 E CA -0.057 56.340 56.400 -0.005 0.000 0.705 277 E CB -1.454 28.213 29.700 -0.055 0.000 1.084 277 E HN 0.316 nan 8.360 nan 0.000 0.337 278 c N 0.934 119.532 118.600 -0.003 0.000 2.642 278 c HA 0.088 4.658 4.570 -0.000 0.000 0.420 278 c C 1.209 175.320 174.090 0.035 0.000 1.349 278 c CA -0.181 56.152 56.329 0.006 0.000 1.821 278 c CB 0.458 42.961 42.510 -0.012 0.000 2.637 278 c HN 0.362 nan 8.230 nan 0.000 0.605 279 S N 2.098 117.848 115.700 0.083 0.000 2.474 279 S HA 0.351 4.821 4.470 -0.000 0.000 0.320 279 S C -0.209 174.484 174.600 0.155 0.000 1.067 279 S CA -0.434 57.859 58.200 0.155 0.000 1.127 279 S CB 0.156 63.499 63.200 0.239 0.000 0.971 279 S HN 0.835 nan 8.310 nan 0.000 0.472 280 c N 3.491 122.146 118.600 0.092 0.000 2.399 280 c HA 0.873 5.443 4.570 -0.000 0.000 0.348 280 c C -0.544 173.578 174.090 0.053 0.000 1.183 280 c CA -0.914 55.413 56.329 -0.003 0.000 2.023 280 c CB 0.017 42.482 42.510 -0.076 0.000 2.361 280 c HN 0.886 nan 8.230 nan 0.000 0.521 281 Y N -0.485 119.761 120.300 -0.090 0.000 2.552 281 Y HA 0.632 5.182 4.550 -0.000 0.000 0.337 281 Y C -3.063 172.688 175.900 -0.248 0.000 1.094 281 Y CA -3.263 54.725 58.100 -0.186 0.000 1.028 281 Y CB 0.246 38.607 38.460 -0.165 0.000 1.321 281 Y HN 0.447 nan 8.280 nan 0.000 0.456 282 P HA 0.155 nan 4.420 nan 0.000 0.267 282 P C -0.704 176.574 177.300 -0.037 0.000 1.209 282 P CA 0.039 62.958 63.100 -0.302 0.000 0.763 282 P CB 1.036 32.250 31.700 -0.810 0.000 0.816 283 R N 3.646 124.149 120.500 0.005 0.000 2.653 283 R HA 0.151 4.491 4.340 -0.000 0.000 0.269 283 R C -0.503 175.860 176.300 0.105 0.000 1.603 283 R CA -0.972 55.178 56.100 0.085 0.000 1.671 283 R CB -0.146 30.172 30.300 0.031 0.000 1.300 283 R HN 0.358 nan 8.270 nan 0.000 0.668 284 Y N 3.076 123.404 120.300 0.047 0.000 3.064 284 Y HA -0.126 4.424 4.550 -0.000 0.000 0.361 284 Y C -1.220 174.709 175.900 0.048 0.000 1.249 284 Y CA -0.028 58.112 58.100 0.065 0.000 1.605 284 Y CB 0.787 39.307 38.460 0.101 0.000 1.131 284 Y HN 0.411 nan 8.280 nan 0.000 0.589 285 P HA 0.217 nan 4.420 nan 0.000 0.254 285 P C 0.131 177.266 177.300 -0.275 0.000 1.494 285 P CA 0.447 63.058 63.100 -0.816 0.000 0.961 285 P CB 0.271 31.465 31.700 -0.844 0.000 1.493 286 G N -0.367 108.354 108.800 -0.131 0.000 3.075 286 G HA2 0.573 4.533 3.960 -0.000 0.000 0.253 286 G HA3 0.573 4.533 3.960 -0.000 0.000 0.253 286 G C -1.384 173.477 174.900 -0.064 0.000 1.353 286 G CA -0.400 44.658 45.100 -0.070 0.000 1.051 286 G HN -0.029 nan 8.290 nan 0.000 0.553 287 V N -0.426 119.429 119.914 -0.098 0.000 2.841 287 V HA 0.701 4.821 4.120 -0.000 0.000 0.310 287 V C -0.402 175.538 176.094 -0.256 0.000 1.090 287 V CA -0.776 61.418 62.300 -0.177 0.000 0.930 287 V CB 2.009 33.750 31.823 -0.137 0.000 1.014 287 V HN 0.951 nan 8.190 nan 0.000 0.425 288 R N 2.547 122.744 120.500 -0.504 0.000 2.750 288 R HA 0.836 5.176 4.340 -0.000 0.000 0.281 288 R C -1.616 174.362 176.300 -0.536 0.000 0.972 288 R CA -0.085 55.718 56.100 -0.495 0.000 0.912 288 R CB 1.817 31.767 30.300 -0.583 0.000 1.187 288 R HN 0.769 nan 8.270 nan 0.000 0.464 289 c N 4.068 122.530 118.600 -0.230 0.000 2.563 289 c HA 0.622 5.192 4.570 -0.000 0.000 0.314 289 c C -0.955 173.142 174.090 0.011 0.000 1.199 289 c CA -0.869 55.400 56.329 -0.101 0.000 1.564 289 c CB 0.993 43.461 42.510 -0.071 0.000 2.173 289 c HN 0.724 nan 8.230 nan 0.000 0.485 290 I N 2.131 122.758 120.570 0.094 0.000 2.406 290 I HA 0.554 4.724 4.170 -0.000 0.000 0.290 290 I C 0.248 176.396 176.117 0.052 0.000 0.999 290 I CA 0.481 61.841 61.300 0.101 0.000 1.124 290 I CB 0.879 38.987 38.000 0.180 0.000 1.289 290 I HN 0.834 nan 8.210 nan 0.000 0.441 291 c N 4.346 122.945 118.600 -0.002 0.000 3.018 291 c HA 0.666 5.236 4.570 -0.000 0.000 0.393 291 c C 0.171 174.251 174.090 -0.017 0.000 2.195 291 c CA -1.022 55.299 56.329 -0.014 0.000 1.696 291 c CB 1.553 44.043 42.510 -0.033 0.000 2.455 291 c HN 0.697 nan 8.230 nan 0.000 0.478 292 R N 1.273 121.768 120.500 -0.008 0.000 2.387 292 R HA 0.396 4.736 4.340 -0.000 0.000 0.314 292 R C -1.712 174.643 176.300 0.091 0.000 0.958 292 R CA -0.032 56.082 56.100 0.024 0.000 0.846 292 R CB 0.945 31.249 30.300 0.005 0.000 1.147 292 R HN 0.839 nan 8.270 nan 0.000 0.447 293 D N 3.262 123.750 120.400 0.147 0.000 2.392 293 D HA 0.083 4.723 4.640 -0.000 0.000 0.228 293 D C -0.316 176.147 176.300 0.271 0.000 1.074 293 D CA -0.280 53.884 54.000 0.273 0.000 0.838 293 D CB 1.421 42.399 40.800 0.296 0.000 1.067 293 D HN 0.644 nan 8.370 nan 0.000 0.511 294 N N 3.102 122.055 118.700 0.422 0.000 2.336 294 N HA 0.047 4.787 4.740 -0.000 0.000 0.189 294 N C 0.632 176.231 175.510 0.148 0.000 1.113 294 N CA 0.061 53.277 53.050 0.277 0.000 0.858 294 N CB 0.288 38.986 38.487 0.352 0.000 0.970 294 N HN 0.485 nan 8.380 nan 0.000 0.471 295 W N 0.540 121.749 121.300 -0.153 0.000 3.305 295 W HA 0.360 5.020 4.660 -0.000 0.000 0.252 295 W C 0.678 177.158 176.519 -0.064 0.000 0.929 295 W CA 0.896 58.121 57.345 -0.200 0.000 2.186 295 W CB -0.112 29.125 29.460 -0.371 0.000 1.174 295 W HN -0.266 nan 8.180 nan 0.000 0.589 296 K N -0.151 120.184 120.400 -0.108 0.000 2.414 296 K HA 0.417 4.737 4.320 -0.000 0.000 0.204 296 K C 0.163 176.696 176.600 -0.112 0.000 1.026 296 K CA 0.085 56.211 56.287 -0.269 0.000 1.108 296 K CB 1.009 33.161 32.500 -0.580 0.000 0.855 296 K HN 0.053 nan 8.250 nan 0.000 0.517 297 G N -1.070 107.743 108.800 0.022 0.000 2.667 297 G HA2 0.244 4.204 3.960 -0.000 0.000 0.298 297 G HA3 0.244 4.204 3.960 -0.000 0.000 0.298 297 G C -0.229 174.717 174.900 0.077 0.000 1.377 297 G CA -0.408 44.721 45.100 0.049 0.000 0.964 297 G HN -0.082 nan 8.290 nan 0.000 0.493 298 S N -0.101 115.623 115.700 0.041 0.000 2.475 298 S HA 0.065 4.535 4.470 -0.000 0.000 0.224 298 S C 1.134 175.765 174.600 0.053 0.000 1.042 298 S CA -0.099 58.121 58.200 0.033 0.000 0.935 298 S CB -0.077 63.125 63.200 0.004 0.000 0.801 298 S HN 0.792 nan 8.310 nan 0.000 0.509 299 N N 2.224 120.974 118.700 0.083 0.000 2.483 299 N HA 0.162 4.902 4.740 -0.000 0.000 0.269 299 N C -0.600 175.044 175.510 0.224 0.000 1.209 299 N CA -0.247 52.882 53.050 0.131 0.000 0.969 299 N CB 0.384 38.956 38.487 0.141 0.000 1.173 299 N HN 0.152 nan 8.380 nan 0.000 0.475 300 R N 0.088 120.670 120.500 0.137 0.000 2.428 300 R HA 0.438 4.778 4.340 -0.000 0.000 0.294 300 R C -2.350 173.876 176.300 -0.122 0.000 1.000 300 R CA -1.643 54.480 56.100 0.037 0.000 0.960 300 R CB 0.565 30.865 30.300 -0.001 0.000 1.076 300 R HN 0.408 nan 8.270 nan 0.000 0.475 301 P HA 0.039 nan 4.420 nan 0.000 0.270 301 P C -0.715 176.433 177.300 -0.253 0.000 1.223 301 P CA -0.228 62.496 63.100 -0.628 0.000 0.785 301 P CB 0.632 32.042 31.700 -0.483 0.000 0.923 302 V N 2.452 122.252 119.914 -0.191 0.000 2.588 302 V HA 0.346 4.466 4.120 -0.000 0.000 0.304 302 V C -0.148 175.929 176.094 -0.028 0.000 1.042 302 V CA -0.591 61.703 62.300 -0.010 0.000 0.877 302 V CB 2.234 34.107 31.823 0.084 0.000 0.996 302 V HN 0.189 nan 8.190 nan 0.000 0.425 303 V N 3.434 123.338 119.914 -0.016 0.000 2.495 303 V HA 0.555 4.675 4.120 -0.000 0.000 0.298 303 V C -0.888 175.198 176.094 -0.014 0.000 1.031 303 V CA -0.561 61.727 62.300 -0.020 0.000 0.871 303 V CB 2.089 33.891 31.823 -0.035 0.000 0.988 303 V HN 0.823 nan 8.190 nan 0.000 0.432 304 D N 4.200 124.604 120.400 0.006 0.000 2.408 304 D HA 0.556 5.196 4.640 -0.000 0.000 0.243 304 D C -0.690 175.619 176.300 0.014 0.000 1.075 304 D CA -0.098 53.905 54.000 0.005 0.000 0.832 304 D CB 2.406 43.230 40.800 0.040 0.000 1.162 304 D HN 0.331 nan 8.370 nan 0.000 0.515 305 I N 2.513 123.086 120.570 0.005 0.000 2.339 305 I HA 0.145 4.315 4.170 -0.000 0.000 0.290 305 I C 0.370 176.538 176.117 0.085 0.000 0.994 305 I CA -0.666 60.674 61.300 0.066 0.000 1.191 305 I CB 1.236 39.241 38.000 0.009 0.000 1.343 305 I HN 0.086 nan 8.210 nan 0.000 0.458 306 N N 7.407 126.170 118.700 0.104 0.000 2.420 306 N HA 0.149 4.889 4.740 -0.000 0.000 0.249 306 N C 0.640 176.181 175.510 0.051 0.000 1.033 306 N CA -0.378 52.686 53.050 0.023 0.000 0.944 306 N CB 1.102 39.568 38.487 -0.036 0.000 1.113 306 N HN 0.553 nan 8.380 nan 0.000 0.502 307 M N 2.559 122.189 119.600 0.051 0.000 2.374 307 M HA -0.067 4.413 4.480 -0.000 0.000 0.264 307 M C 1.046 177.239 176.300 -0.178 0.000 1.067 307 M CA 1.203 56.565 55.300 0.102 0.000 1.103 307 M CB -0.496 32.162 32.600 0.095 0.000 1.402 307 M HN 0.588 nan 8.290 nan 0.000 0.444 308 E N -0.078 119.967 120.200 -0.258 0.000 2.190 308 E HA -0.084 4.266 4.350 -0.000 0.000 0.191 308 E C 1.003 177.252 176.600 -0.585 0.000 0.978 308 E CA 0.776 56.951 56.400 -0.375 0.000 0.839 308 E CB 0.224 29.783 29.700 -0.235 0.000 0.787 308 E HN 0.504 nan 8.360 nan 0.000 0.473 309 D N -0.895 119.204 120.400 -0.502 0.000 2.417 309 D HA 0.012 4.652 4.640 -0.000 0.000 0.207 309 D C -0.251 175.721 176.300 -0.545 0.000 1.075 309 D CA 0.072 53.780 54.000 -0.487 0.000 0.851 309 D CB 0.556 41.214 40.800 -0.236 0.000 0.976 309 D HN 0.082 nan 8.370 nan 0.000 0.505 310 Y N 0.230 120.274 120.300 -0.428 0.000 4.841 310 Y HA -0.255 4.295 4.550 -0.000 0.000 0.242 310 Y C 0.341 176.142 175.900 -0.164 0.000 1.002 310 Y CA -0.237 57.507 58.100 -0.593 0.000 2.011 310 Y CB -2.862 34.888 38.460 -1.184 0.000 1.554 310 Y HN -0.155 nan 8.280 nan 0.000 0.618 311 S N 1.821 117.529 115.700 0.013 0.000 2.564 311 S HA 0.575 5.045 4.470 -0.000 0.000 0.278 311 S C 0.421 175.075 174.600 0.089 0.000 1.333 311 S CA -0.595 57.629 58.200 0.040 0.000 1.048 311 S CB 1.703 64.902 63.200 -0.001 0.000 0.900 311 S HN 0.195 nan 8.310 nan 0.000 0.505 312 I N 2.083 122.701 120.570 0.080 0.000 2.603 312 I HA 0.571 4.741 4.170 -0.000 0.000 0.300 312 I C -0.175 175.970 176.117 0.048 0.000 1.017 312 I CA -0.695 60.649 61.300 0.074 0.000 1.098 312 I CB 1.903 39.949 38.000 0.076 0.000 1.279 312 I HN 0.630 nan 8.210 nan 0.000 0.437 313 D N 2.667 123.091 120.400 0.040 0.000 2.596 313 D HA 0.723 5.363 4.640 -0.000 0.000 0.234 313 D C -1.224 175.094 176.300 0.031 0.000 1.181 313 D CA -0.078 53.943 54.000 0.035 0.000 0.856 313 D CB 2.202 43.023 40.800 0.036 0.000 1.498 313 D HN 0.639 nan 8.370 nan 0.000 0.446 314 S N 0.356 116.073 115.700 0.029 0.000 2.547 314 S HA 0.854 5.324 4.470 -0.000 0.000 0.270 314 S C -1.000 173.611 174.600 0.019 0.000 1.150 314 S CA -0.451 57.755 58.200 0.011 0.000 0.850 314 S CB 1.179 64.377 63.200 -0.002 0.000 1.118 314 S HN 0.715 nan 8.310 nan 0.000 0.461 315 S N 0.727 116.420 115.700 -0.011 0.000 2.873 315 S HA 0.801 5.271 4.470 -0.000 0.000 0.303 315 S C -1.962 172.629 174.600 -0.014 0.000 1.222 315 S CA -0.793 57.438 58.200 0.052 0.000 0.923 315 S CB 0.111 63.316 63.200 0.008 0.000 1.286 315 S HN 0.799 nan 8.310 nan 0.000 0.571 316 Y N 0.467 120.731 120.300 -0.060 0.000 2.602 316 Y HA 0.600 5.150 4.550 -0.000 0.000 0.342 316 Y C -0.090 175.745 175.900 -0.108 0.000 1.029 316 Y CA -1.106 56.964 58.100 -0.051 0.000 1.080 316 Y CB 1.528 39.960 38.460 -0.048 0.000 1.284 316 Y HN 0.666 nan 8.280 nan 0.000 0.485 317 V N -0.866 119.089 119.914 0.069 0.000 2.508 317 V HA 0.078 4.198 4.120 -0.000 0.000 0.281 317 V C 0.657 176.723 176.094 -0.047 0.000 1.041 317 V CA -1.001 61.286 62.300 -0.022 0.000 1.016 317 V CB -0.040 31.830 31.823 0.078 0.000 0.984 317 V HN 1.078 nan 8.190 nan 0.000 0.478 318 c N 2.746 121.250 118.600 -0.160 0.000 2.401 318 c HA -0.120 4.450 4.570 -0.000 0.000 0.276 318 c C 2.233 176.285 174.090 -0.064 0.000 1.233 318 c CA 1.512 57.764 56.329 -0.129 0.000 1.753 318 c CB -0.888 41.507 42.510 -0.191 0.000 2.029 318 c HN 1.182 nan 8.230 nan 0.000 0.478 319 S N 0.877 116.559 115.700 -0.030 0.000 2.953 319 S HA 0.079 4.549 4.470 -0.000 0.000 0.348 319 S C 1.196 175.788 174.600 -0.013 0.000 1.215 319 S CA 0.571 58.766 58.200 -0.007 0.000 1.019 319 S CB 0.471 63.687 63.200 0.026 0.000 0.726 319 S HN 0.638 nan 8.310 nan 0.000 0.503 320 G N 4.144 112.930 108.800 -0.023 0.000 2.650 320 G HA2 0.035 3.995 3.960 -0.000 0.000 0.214 320 G HA3 0.035 3.995 3.960 -0.000 0.000 0.214 320 G C 1.192 176.081 174.900 -0.019 0.000 1.136 320 G CA 0.305 45.387 45.100 -0.029 0.000 0.789 320 G HN 0.722 nan 8.290 nan 0.000 0.536 321 L N -0.283 120.941 121.223 0.001 0.000 2.109 321 L HA 0.107 4.447 4.340 -0.000 0.000 0.207 321 L C 0.823 177.719 176.870 0.043 0.000 1.086 321 L CA 0.043 54.901 54.840 0.030 0.000 0.760 321 L CB -0.112 42.001 42.059 0.089 0.000 0.910 321 L HN -0.039 nan 8.230 nan 0.000 0.437 322 V N 0.546 120.476 119.914 0.026 0.000 3.478 322 V HA -0.189 3.930 4.120 -0.000 0.000 0.490 322 V C 0.930 177.010 176.094 -0.022 0.000 0.682 322 V CA 0.532 62.834 62.300 0.003 0.000 2.029 322 V CB -0.922 30.901 31.823 0.001 0.000 2.466 322 V HN 0.519 nan 8.190 nan 0.000 0.504 323 G N 2.936 111.696 108.800 -0.066 0.000 3.337 323 G HA2 0.305 4.265 3.960 -0.000 0.000 0.246 323 G HA3 0.305 4.265 3.960 -0.000 0.000 0.246 323 G C 0.095 174.940 174.900 -0.092 0.000 1.131 323 G CA 0.576 45.597 45.100 -0.130 0.000 0.773 323 G HN 0.774 nan 8.290 nan 0.000 0.544 324 D N 0.102 120.481 120.400 -0.035 0.000 2.432 324 D HA 0.567 5.207 4.640 -0.000 0.000 0.258 324 D C -0.385 175.915 176.300 -0.001 0.000 1.146 324 D CA 0.040 54.033 54.000 -0.012 0.000 1.015 324 D CB 1.552 42.364 40.800 0.021 0.000 1.107 324 D HN -0.101 nan 8.370 nan 0.000 0.529 325 T N 1.760 116.327 114.554 0.022 0.000 2.879 325 T HA 0.472 4.822 4.350 -0.000 0.000 0.290 325 T C -2.521 172.206 174.700 0.046 0.000 0.993 325 T CA -1.065 61.054 62.100 0.032 0.000 0.975 325 T CB 1.925 70.821 68.868 0.047 0.000 0.981 325 T HN 0.172 nan 8.240 nan 0.000 0.439 326 P HA 0.335 nan 4.420 nan 0.000 0.269 326 P C -0.227 177.085 177.300 0.019 0.000 1.215 326 P CA -0.512 62.604 63.100 0.028 0.000 0.780 326 P CB 0.743 32.459 31.700 0.027 0.000 0.898 327 R N 1.641 122.147 120.500 0.010 0.000 2.781 327 R HA 0.304 4.644 4.340 -0.000 0.000 0.269 327 R C 0.369 176.667 176.300 -0.003 0.000 1.025 327 R CA -0.581 55.520 56.100 0.002 0.000 0.914 327 R CB 0.990 31.290 30.300 -0.000 0.000 1.236 327 R HN 0.204 nan 8.270 nan 0.000 0.465 328 N N 0.356 119.050 118.700 -0.010 0.000 2.197 328 N HA 0.007 4.747 4.740 -0.000 0.000 0.184 328 N C -1.102 174.401 175.510 -0.013 0.000 1.030 328 N CA 1.749 54.791 53.050 -0.013 0.000 0.851 328 N CB -0.094 38.381 38.487 -0.021 0.000 1.003 328 N HN 0.699 nan 8.380 nan 0.000 0.430 329 D N -3.182 117.209 120.400 -0.014 0.000 4.024 329 D HA -0.050 4.590 4.640 -0.000 0.000 0.255 329 D C -0.946 175.340 176.300 -0.024 0.000 1.080 329 D CA -0.325 53.666 54.000 -0.016 0.000 1.160 329 D CB -0.484 40.306 40.800 -0.017 0.000 3.878 329 D HN -0.204 nan 8.370 nan 0.000 0.570 330 D N 0.216 120.598 120.400 -0.030 0.000 2.311 330 D HA -0.114 4.525 4.640 -0.000 0.000 0.212 330 D C 1.682 177.955 176.300 -0.044 0.000 0.972 330 D CA 0.994 54.968 54.000 -0.042 0.000 0.887 330 D CB -0.008 40.754 40.800 -0.063 0.000 0.915 330 D HN 0.416 nan 8.370 nan 0.000 0.497 331 R N 0.613 121.090 120.500 -0.038 0.000 2.062 331 R HA -0.033 4.307 4.340 -0.000 0.000 0.229 331 R C 1.191 177.470 176.300 -0.035 0.000 1.128 331 R CA 1.256 57.333 56.100 -0.037 0.000 0.960 331 R CB 0.192 30.472 30.300 -0.032 0.000 0.855 331 R HN 0.102 nan 8.270 nan 0.000 0.432 332 S N 0.007 115.687 115.700 -0.032 0.000 2.526 332 S HA 0.171 4.641 4.470 -0.000 0.000 0.247 332 S C -0.185 174.395 174.600 -0.034 0.000 1.076 332 S CA -0.645 57.536 58.200 -0.032 0.000 1.105 332 S CB 0.487 63.670 63.200 -0.028 0.000 0.793 332 S HN 0.233 nan 8.310 nan 0.000 0.458 333 S N 0.716 116.395 115.700 -0.035 0.000 2.568 333 S HA 0.797 5.267 4.470 -0.000 0.000 0.302 333 S C -0.845 173.730 174.600 -0.041 0.000 1.082 333 S CA -0.801 57.378 58.200 -0.035 0.000 1.009 333 S CB 1.195 64.379 63.200 -0.027 0.000 1.069 333 S HN 0.430 nan 8.310 nan 0.000 0.500 334 N N -0.193 118.479 118.700 -0.046 0.000 2.494 334 N HA 0.740 5.479 4.740 -0.000 0.000 0.270 334 N C -1.893 173.580 175.510 -0.062 0.000 1.285 334 N CA -0.716 52.301 53.050 -0.054 0.000 0.812 334 N CB 2.254 40.704 38.487 -0.062 0.000 1.557 334 N HN 0.714 nan 8.380 nan 0.000 0.487 335 S N 0.136 115.797 115.700 -0.065 0.000 2.543 335 S HA 0.370 4.840 4.470 -0.000 0.000 0.273 335 S C -1.452 173.100 174.600 -0.080 0.000 1.152 335 S CA -0.766 57.390 58.200 -0.074 0.000 0.910 335 S CB 0.548 63.724 63.200 -0.040 0.000 1.105 335 S HN 0.727 nan 8.310 nan 0.000 0.465 336 N N 1.948 120.589 118.700 -0.099 0.000 2.235 336 N HA 0.153 4.893 4.740 -0.000 0.000 0.231 336 N C 0.828 176.287 175.510 -0.086 0.000 1.177 336 N CA 0.407 53.402 53.050 -0.091 0.000 0.874 336 N CB -1.129 37.301 38.487 -0.096 0.000 1.097 336 N HN 0.673 nan 8.380 nan 0.000 0.518 337 c N -0.854 117.701 118.600 -0.075 0.000 5.399 337 c HA -0.227 4.343 4.570 -0.000 0.000 0.295 337 c C 1.780 175.868 174.090 -0.003 0.000 2.089 337 c CA 1.220 57.510 56.329 -0.065 0.000 1.915 337 c CB -1.933 40.500 42.510 -0.128 0.000 2.713 337 c HN 0.627 nan 8.230 nan 0.000 0.480 338 R N 0.572 121.054 120.500 -0.029 0.000 2.276 338 R HA 0.178 4.518 4.340 -0.000 0.000 0.195 338 R C 0.402 176.681 176.300 -0.036 0.000 0.908 338 R CA 0.796 56.900 56.100 0.006 0.000 1.083 338 R CB 0.146 30.429 30.300 -0.029 0.000 1.182 338 R HN 0.767 nan 8.270 nan 0.000 0.608 339 N N 1.057 119.600 118.700 -0.263 0.000 2.453 339 N HA 0.326 5.065 4.740 -0.000 0.000 0.290 339 N C -2.893 172.033 175.510 -0.972 0.000 1.250 339 N CA -1.944 50.840 53.050 -0.442 0.000 0.815 339 N CB 1.330 39.661 38.487 -0.259 0.000 1.381 339 N HN -0.181 nan 8.380 nan 0.000 0.510 340 P HA -0.025 nan 4.420 nan 0.000 0.265 340 P C -0.349 176.688 177.300 -0.439 0.000 1.193 340 P CA 0.067 62.714 63.100 -0.755 0.000 0.765 340 P CB 0.531 32.016 31.700 -0.359 0.000 0.823 341 N N 2.893 121.406 118.700 -0.310 0.000 2.512 341 N HA -0.172 4.568 4.740 -0.000 0.000 0.183 341 N C 0.657 176.070 175.510 -0.161 0.000 1.073 341 N CA 0.436 53.366 53.050 -0.200 0.000 0.911 341 N CB -0.919 37.489 38.487 -0.131 0.000 0.964 341 N HN 0.395 nan 8.380 nan 0.000 0.447 342 N N -0.166 118.433 118.700 -0.169 0.000 2.741 342 N HA -0.185 4.555 4.740 -0.000 0.000 0.251 342 N C -1.363 174.087 175.510 -0.100 0.000 1.112 342 N CA 0.796 53.756 53.050 -0.149 0.000 0.750 342 N CB -1.104 37.288 38.487 -0.157 0.000 1.119 342 N HN 0.624 nan 8.380 nan 0.000 0.561 343 E N 0.526 120.679 120.200 -0.079 0.000 2.109 343 E HA 0.301 4.651 4.350 -0.000 0.000 0.278 343 E C 0.091 176.670 176.600 -0.036 0.000 0.954 343 E CA -0.474 55.895 56.400 -0.053 0.000 0.779 343 E CB 0.604 30.276 29.700 -0.046 0.000 1.093 343 E HN 0.079 nan 8.360 nan 0.000 0.401 344 R N 2.512 122.997 120.500 -0.026 0.000 3.184 344 R HA -0.264 4.076 4.340 -0.000 0.000 0.242 344 R C 1.056 177.356 176.300 0.000 0.000 0.907 344 R CA 0.217 56.312 56.100 -0.009 0.000 0.618 344 R CB -1.679 28.621 30.300 -0.001 0.000 1.016 344 R HN 0.874 nan 8.270 nan 0.000 0.469 345 G N 0.327 109.118 108.800 -0.015 0.000 2.459 345 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.217 345 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.217 345 G C 0.513 175.438 174.900 0.043 0.000 1.183 345 G CA 0.859 45.955 45.100 -0.006 0.000 0.776 345 G HN 0.420 nan 8.290 nan 0.000 0.552 346 T N 1.423 116.007 114.554 0.050 0.000 2.946 346 T HA 0.368 4.718 4.350 -0.000 0.000 0.311 346 T C 0.246 174.993 174.700 0.077 0.000 1.063 346 T CA 0.445 62.595 62.100 0.083 0.000 1.139 346 T CB 0.480 69.394 68.868 0.077 0.000 0.994 346 T HN 0.598 nan 8.240 nan 0.000 0.547 347 Q N -0.659 119.197 119.800 0.092 0.000 0.379 347 Q HA 0.043 4.382 4.340 -0.000 0.000 0.282 347 Q C 0.061 176.121 176.000 0.100 0.000 1.088 347 Q CA 0.836 56.696 55.803 0.095 0.000 0.282 347 Q CB -1.216 27.569 28.738 0.079 0.000 5.562 347 Q HN 1.195 nan 8.270 nan 0.000 0.303 348 G N -1.686 107.174 108.800 0.101 0.000 2.335 348 G HA2 0.522 4.482 3.960 -0.000 0.000 0.291 348 G HA3 0.522 4.482 3.960 -0.000 0.000 0.291 348 G C -1.939 173.016 174.900 0.091 0.000 1.261 348 G CA -0.097 45.055 45.100 0.086 0.000 0.871 348 G HN 1.165 nan 8.290 nan 0.000 0.491 349 V N -0.179 119.757 119.914 0.037 0.000 3.023 349 V HA 0.642 4.762 4.120 -0.000 0.000 0.294 349 V C -0.490 175.483 176.094 -0.202 0.000 1.324 349 V CA -0.729 61.569 62.300 -0.003 0.000 0.979 349 V CB 1.878 33.768 31.823 0.112 0.000 1.093 349 V HN 1.089 nan 8.190 nan 0.000 0.434 350 K N 3.350 123.362 120.400 -0.647 0.000 2.436 350 K HA 0.580 4.900 4.320 -0.000 0.000 0.275 350 K C 0.064 176.569 176.600 -0.159 0.000 0.999 350 K CA 0.954 56.945 56.287 -0.493 0.000 0.980 350 K CB 0.782 32.761 32.500 -0.869 0.000 0.919 350 K HN 1.080 nan 8.250 nan 0.000 0.484 351 G N 2.919 111.695 108.800 -0.040 0.000 2.721 351 G HA2 0.563 4.523 3.960 -0.000 0.000 0.296 351 G HA3 0.563 4.523 3.960 -0.000 0.000 0.296 351 G C -1.815 173.148 174.900 0.106 0.000 1.383 351 G CA -0.854 44.264 45.100 0.030 0.000 0.788 351 G HN 0.772 nan 8.290 nan 0.000 0.500 352 W N -1.693 119.592 121.300 -0.025 0.000 3.039 352 W HA 0.865 5.525 4.660 -0.000 0.000 0.354 352 W C -0.635 175.894 176.519 0.017 0.000 1.206 352 W CA -1.128 56.229 57.345 0.019 0.000 1.134 352 W CB 1.145 30.608 29.460 0.005 0.000 1.493 352 W HN 1.631 nan 8.180 nan 0.000 0.591 353 A N 1.107 123.998 122.820 0.117 0.000 2.569 353 A HA 0.758 5.078 4.320 -0.000 0.000 0.292 353 A C -2.062 175.744 177.584 0.370 0.000 1.032 353 A CA -0.650 51.348 52.037 -0.065 0.000 0.669 353 A CB 0.814 19.755 19.000 -0.099 0.000 1.290 353 A HN 1.317 nan 8.150 nan 0.000 0.422 354 F N 0.133 120.165 119.950 0.136 0.000 2.668 354 F HA 0.740 5.267 4.527 -0.000 0.000 0.309 354 F C -0.800 174.996 175.800 -0.007 0.000 1.117 354 F CA -0.761 57.222 58.000 -0.028 0.000 0.951 354 F CB 1.184 39.926 39.000 -0.431 0.000 1.323 354 F HN 0.681 nan 8.300 nan 0.000 0.451 355 D N 1.127 121.501 120.400 -0.043 0.000 2.294 355 D HA 0.254 4.894 4.640 -0.000 0.000 0.250 355 D C -1.374 174.914 176.300 -0.019 0.000 1.058 355 D CA -0.423 53.410 54.000 -0.278 0.000 0.950 355 D CB 2.192 42.340 40.800 -1.087 0.000 1.158 355 D HN 0.801 nan 8.370 nan 0.000 0.453 356 N N 0.883 119.571 118.700 -0.020 0.000 2.664 356 N HA 0.307 5.046 4.740 -0.000 0.000 0.268 356 N C 0.639 176.181 175.510 0.053 0.000 1.222 356 N CA 0.191 53.297 53.050 0.094 0.000 0.805 356 N CB 0.948 39.567 38.487 0.221 0.000 1.399 356 N HN 0.843 nan 8.380 nan 0.000 0.547 357 G N 3.902 112.733 108.800 0.052 0.000 2.620 357 G HA2 -0.383 3.577 3.960 -0.000 0.000 0.315 357 G HA3 -0.383 3.577 3.960 -0.000 0.000 0.315 357 G C 0.450 175.437 174.900 0.145 0.000 1.179 357 G CA 0.491 45.640 45.100 0.083 0.000 0.971 357 G HN 0.650 nan 8.290 nan 0.000 0.544 358 N N 2.246 121.034 118.700 0.146 0.000 2.236 358 N HA 0.135 4.874 4.740 -0.000 0.000 0.196 358 N C -0.327 175.294 175.510 0.185 0.000 1.114 358 N CA 0.405 53.582 53.050 0.211 0.000 0.859 358 N CB 0.491 39.052 38.487 0.124 0.000 0.982 358 N HN 0.544 nan 8.380 nan 0.000 0.493 359 D N 0.995 121.452 120.400 0.096 0.000 2.340 359 D HA 0.315 4.955 4.640 -0.000 0.000 0.251 359 D C -0.305 175.990 176.300 -0.008 0.000 1.080 359 D CA -0.279 53.717 54.000 -0.007 0.000 0.971 359 D CB 2.240 42.968 40.800 -0.120 0.000 1.137 359 D HN -0.104 nan 8.370 nan 0.000 0.475 360 L N 0.459 121.609 121.223 -0.122 0.000 2.410 360 L HA 0.438 4.777 4.340 -0.000 0.000 0.270 360 L C -1.839 174.825 176.870 -0.343 0.000 0.983 360 L CA -0.519 54.246 54.840 -0.125 0.000 0.822 360 L CB 1.788 43.874 42.059 0.045 0.000 1.285 360 L HN 0.353 nan 8.230 nan 0.000 0.409 361 W N 6.805 127.836 121.300 -0.449 0.000 2.496 361 W HA 0.752 5.412 4.660 -0.000 0.000 0.327 361 W C -0.093 176.109 176.519 -0.528 0.000 1.086 361 W CA -0.426 56.639 57.345 -0.467 0.000 1.222 361 W CB 1.757 30.725 29.460 -0.819 0.000 1.304 361 W HN 0.508 nan 8.180 nan 0.000 0.547 362 M N 2.374 121.744 119.600 -0.384 0.000 2.949 362 M HA 0.867 5.347 4.480 -0.000 0.000 0.270 362 M C -0.674 174.904 176.300 -1.202 0.000 1.221 362 M CA -0.988 53.712 55.300 -1.001 0.000 0.818 362 M CB 1.794 33.946 32.600 -0.747 0.000 1.635 362 M HN 0.430 nan 8.290 nan 0.000 0.492 363 G N 0.471 108.411 108.800 -1.434 0.000 2.660 363 G HA2 0.939 4.899 3.960 -0.000 0.000 0.294 363 G HA3 0.939 4.899 3.960 -0.000 0.000 0.294 363 G C -1.784 172.514 174.900 -1.004 0.000 1.369 363 G CA -0.981 43.446 45.100 -1.120 0.000 0.912 363 G HN 1.069 nan 8.290 nan 0.000 0.479 364 R N -1.395 118.473 120.500 -1.054 0.000 2.741 364 R HA 0.726 5.066 4.340 -0.000 0.000 0.274 364 R C -0.133 175.770 176.300 -0.661 0.000 1.029 364 R CA -0.876 54.844 56.100 -0.635 0.000 0.880 364 R CB 0.303 30.378 30.300 -0.374 0.000 1.264 364 R HN 0.705 nan 8.270 nan 0.000 0.465 365 T N -1.559 112.851 114.554 -0.240 0.000 2.828 365 T HA 0.315 4.665 4.350 -0.000 0.000 0.290 365 T C 1.238 175.892 174.700 -0.077 0.000 1.019 365 T CA -0.709 61.348 62.100 -0.071 0.000 1.031 365 T CB 0.513 69.420 68.868 0.066 0.000 1.001 365 T HN 0.530 nan 8.240 nan 0.000 0.531 366 I N 0.182 120.750 120.570 -0.003 0.000 2.584 366 I HA -0.006 4.164 4.170 -0.000 0.000 0.255 366 I C 1.870 177.999 176.117 0.020 0.000 1.145 366 I CA 0.390 61.697 61.300 0.012 0.000 1.462 366 I CB -0.133 37.894 38.000 0.045 0.000 1.102 366 I HN 0.641 nan 8.210 nan 0.000 0.433 367 S N 1.071 116.790 115.700 0.032 0.000 2.592 367 S HA 0.065 4.535 4.470 -0.000 0.000 0.271 367 S C 1.105 175.718 174.600 0.021 0.000 1.326 367 S CA -0.487 57.730 58.200 0.029 0.000 1.024 367 S CB 0.719 63.942 63.200 0.040 0.000 0.921 367 S HN 0.345 nan 8.310 nan 0.000 0.527 368 K N 1.876 122.286 120.400 0.016 0.000 2.358 368 K HA 0.235 4.555 4.320 -0.000 0.000 0.197 368 K C -0.005 176.606 176.600 0.018 0.000 1.025 368 K CA 0.200 56.494 56.287 0.012 0.000 1.104 368 K CB 0.269 32.773 32.500 0.006 0.000 0.855 368 K HN 0.494 nan 8.250 nan 0.000 0.531 369 D N 0.189 120.603 120.400 0.023 0.000 2.531 369 D HA 0.089 4.728 4.640 -0.000 0.000 0.263 369 D C 0.034 176.355 176.300 0.036 0.000 1.057 369 D CA 0.021 54.037 54.000 0.026 0.000 0.909 369 D CB 0.554 41.367 40.800 0.020 0.000 1.236 369 D HN 0.021 nan 8.370 nan 0.000 0.494 370 L N 0.778 122.025 121.223 0.041 0.000 2.313 370 L HA 0.364 4.704 4.340 -0.000 0.000 0.268 370 L C 0.212 177.124 176.870 0.070 0.000 1.010 370 L CA -0.604 54.266 54.840 0.051 0.000 0.814 370 L CB 1.438 43.522 42.059 0.041 0.000 1.304 370 L HN -0.289 nan 8.230 nan 0.000 0.441 371 R N 0.767 121.319 120.500 0.088 0.000 3.235 371 R HA 0.418 4.758 4.340 -0.000 0.000 0.232 371 R C -0.934 175.439 176.300 0.122 0.000 1.475 371 R CA -0.017 56.157 56.100 0.123 0.000 1.405 371 R CB 0.012 30.402 30.300 0.149 0.000 1.266 371 R HN 0.460 nan 8.270 nan 0.000 0.650 372 S N 0.528 116.295 115.700 0.112 0.000 2.538 372 S HA 0.731 5.201 4.470 -0.000 0.000 0.288 372 S C -0.164 174.512 174.600 0.126 0.000 1.108 372 S CA -0.446 57.820 58.200 0.110 0.000 0.971 372 S CB 2.154 65.400 63.200 0.077 0.000 1.041 372 S HN 0.810 nan 8.310 nan 0.000 0.483 373 G N 1.113 110.005 108.800 0.153 0.000 2.856 373 G HA2 -0.090 3.870 3.960 -0.000 0.000 0.674 373 G HA3 -0.090 3.870 3.960 -0.000 0.000 0.674 373 G C -1.317 173.731 174.900 0.247 0.000 1.519 373 G CA -0.430 44.774 45.100 0.173 0.000 0.940 373 G HN 0.961 nan 8.290 nan 0.000 0.564 374 Y N 0.598 120.953 120.300 0.091 0.000 2.482 374 Y HA 0.574 5.124 4.550 -0.000 0.000 0.334 374 Y C -0.326 175.609 175.900 0.059 0.000 1.091 374 Y CA -0.193 57.948 58.100 0.069 0.000 1.027 374 Y CB 1.617 40.137 38.460 0.100 0.000 1.306 374 Y HN 1.055 nan 8.280 nan 0.000 0.446 375 E N 2.221 122.233 120.200 -0.313 0.000 2.367 375 E HA 0.705 5.055 4.350 -0.000 0.000 0.273 375 E C -1.567 174.887 176.600 -0.245 0.000 0.903 375 E CA -1.149 55.203 56.400 -0.080 0.000 0.764 375 E CB 2.635 32.357 29.700 0.036 0.000 1.252 375 E HN 0.523 nan 8.360 nan 0.000 0.446 376 T N -0.564 113.963 114.554 -0.044 0.000 2.924 376 T HA 0.816 5.166 4.350 -0.000 0.000 0.291 376 T C -0.540 174.227 174.700 0.112 0.000 1.045 376 T CA -0.716 61.292 62.100 -0.152 0.000 1.015 376 T CB 0.795 69.670 68.868 0.012 0.000 1.103 376 T HN 0.571 nan 8.240 nan 0.000 0.496 377 F N -2.229 117.817 119.950 0.159 0.000 2.817 377 F HA 0.728 5.255 4.527 -0.000 0.000 0.317 377 F C -1.133 174.609 175.800 -0.096 0.000 1.168 377 F CA -1.459 56.609 58.000 0.112 0.000 0.911 377 F CB 1.380 40.370 39.000 -0.017 0.000 1.337 377 F HN 0.770 nan 8.300 nan 0.000 0.464 378 K N 1.158 121.468 120.400 -0.149 0.000 2.164 378 K HA 0.773 5.093 4.320 -0.000 0.000 0.258 378 K C -1.867 174.600 176.600 -0.221 0.000 0.951 378 K CA -0.776 55.093 56.287 -0.697 0.000 0.844 378 K CB 2.068 33.845 32.500 -1.205 0.000 1.099 378 K HN 0.665 nan 8.250 nan 0.000 0.435 379 V N 6.111 125.919 119.914 -0.177 0.000 2.350 379 V HA 0.295 4.415 4.120 -0.000 0.000 0.285 379 V C 0.052 176.077 176.094 -0.114 0.000 1.014 379 V CA -0.825 61.429 62.300 -0.075 0.000 0.831 379 V CB 1.142 32.974 31.823 0.015 0.000 1.000 379 V HN 0.704 nan 8.190 nan 0.000 0.433 380 I N 4.832 125.335 120.570 -0.111 0.000 2.587 380 I HA 0.336 4.506 4.170 -0.000 0.000 0.284 380 I C 1.521 177.609 176.117 -0.048 0.000 1.134 380 I CA 1.191 62.440 61.300 -0.085 0.000 1.410 380 I CB 0.212 38.166 38.000 -0.076 0.000 1.392 380 I HN 0.906 nan 8.210 nan 0.000 0.545 381 G N 4.557 113.344 108.800 -0.020 0.000 2.234 381 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.260 381 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.260 381 G C 1.134 176.044 174.900 0.017 0.000 0.987 381 G CA 0.342 45.443 45.100 0.003 0.000 0.625 381 G HN 0.914 nan 8.290 nan 0.000 0.532 382 G N -0.429 108.381 108.800 0.017 0.000 2.532 382 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.222 382 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.222 382 G C 1.446 176.409 174.900 0.105 0.000 1.102 382 G CA 1.629 46.752 45.100 0.039 0.000 0.742 382 G HN 0.750 nan 8.290 nan 0.000 0.577 383 W N 0.271 121.555 121.300 -0.027 0.000 2.630 383 W HA 0.138 4.798 4.660 -0.000 0.000 0.271 383 W C 1.459 177.985 176.519 0.012 0.000 1.244 383 W CA 0.887 58.234 57.345 0.002 0.000 1.353 383 W CB 0.504 29.976 29.460 0.020 0.000 1.080 383 W HN 0.236 nan 8.180 nan 0.000 0.594 384 S N -0.568 115.086 115.700 -0.077 0.000 2.559 384 S HA 0.007 4.477 4.470 -0.000 0.000 0.226 384 S C 0.460 174.999 174.600 -0.102 0.000 1.030 384 S CA 0.237 58.355 58.200 -0.137 0.000 0.956 384 S CB 0.657 63.858 63.200 0.002 0.000 0.900 384 S HN 0.157 nan 8.310 nan 0.000 0.510 385 T N 1.706 116.217 114.554 -0.071 0.000 2.770 385 T HA 0.460 4.810 4.350 -0.000 0.000 0.283 385 T C -3.310 171.345 174.700 -0.074 0.000 0.988 385 T CA -2.732 59.331 62.100 -0.062 0.000 0.957 385 T CB 1.165 70.010 68.868 -0.038 0.000 0.930 385 T HN -0.218 nan 8.240 nan 0.000 0.443 386 P HA -0.094 nan 4.420 nan 0.000 0.259 386 P C 0.748 178.011 177.300 -0.062 0.000 1.155 386 P CA 0.857 63.911 63.100 -0.076 0.000 0.759 386 P CB -0.122 31.537 31.700 -0.069 0.000 0.753 387 N N -0.274 118.389 118.700 -0.060 0.000 2.815 387 N HA -0.183 4.557 4.740 -0.000 0.000 0.247 387 N C -0.622 174.859 175.510 -0.047 0.000 1.030 387 N CA 0.387 53.406 53.050 -0.052 0.000 0.881 387 N CB -0.710 37.746 38.487 -0.051 0.000 1.134 387 N HN 0.527 nan 8.380 nan 0.000 0.582 388 S N 0.612 116.285 115.700 -0.045 0.000 2.575 388 S HA 0.045 4.515 4.470 -0.000 0.000 0.295 388 S C 0.681 175.253 174.600 -0.047 0.000 1.267 388 S CA 0.134 58.308 58.200 -0.043 0.000 1.074 388 S CB 1.324 64.501 63.200 -0.037 0.000 0.829 388 S HN 0.237 nan 8.310 nan 0.000 0.497 389 K N 0.865 121.230 120.400 -0.059 0.000 2.592 389 K HA 0.165 4.485 4.320 -0.000 0.000 0.203 389 K C -0.589 175.948 176.600 -0.105 0.000 1.070 389 K CA -0.175 56.065 56.287 -0.079 0.000 1.062 389 K CB 0.885 33.338 32.500 -0.078 0.000 0.814 389 K HN 0.485 nan 8.250 nan 0.000 0.502 390 S N 2.367 118.012 115.700 -0.092 0.000 2.416 390 S HA 0.108 4.578 4.470 -0.000 0.000 0.287 390 S C -0.262 174.258 174.600 -0.133 0.000 1.139 390 S CA -0.312 57.827 58.200 -0.103 0.000 1.058 390 S CB 0.893 64.047 63.200 -0.077 0.000 0.967 390 S HN 0.253 nan 8.310 nan 0.000 0.495 391 Q N 3.208 122.896 119.800 -0.186 0.000 2.214 391 Q HA 0.785 5.125 4.340 -0.000 0.000 0.251 391 Q C -0.934 174.969 176.000 -0.162 0.000 0.936 391 Q CA -0.547 55.108 55.803 -0.248 0.000 0.894 391 Q CB 1.015 29.473 28.738 -0.467 0.000 1.252 391 Q HN 0.751 nan 8.270 nan 0.000 0.448 392 I N 1.465 121.965 120.570 -0.117 0.000 3.021 392 I HA 0.195 4.364 4.170 -0.000 0.000 0.305 392 I C -1.079 175.055 176.117 0.027 0.000 1.434 392 I CA -0.430 60.841 61.300 -0.049 0.000 0.969 392 I CB 1.905 39.871 38.000 -0.055 0.000 1.328 392 I HN 1.060 nan 8.210 nan 0.000 0.486 393 N N 1.812 120.583 118.700 0.118 0.000 2.725 393 N HA -0.248 4.492 4.740 -0.000 0.000 0.249 393 N C -0.194 175.533 175.510 0.362 0.000 1.103 393 N CA 0.814 54.029 53.050 0.275 0.000 0.707 393 N CB -0.862 37.839 38.487 0.357 0.000 1.043 393 N HN 0.515 nan 8.380 nan 0.000 0.553 394 R N 1.259 121.926 120.500 0.278 0.000 2.641 394 R HA 0.258 4.598 4.340 -0.000 0.000 0.269 394 R C -0.522 175.984 176.300 0.344 0.000 1.074 394 R CA 0.302 56.603 56.100 0.335 0.000 1.133 394 R CB 0.688 31.121 30.300 0.222 0.000 1.029 394 R HN 0.180 nan 8.270 nan 0.000 0.488 395 Q N 1.879 121.883 119.800 0.340 0.000 2.289 395 Q HA 0.345 4.685 4.340 -0.000 0.000 0.270 395 Q C -1.338 174.821 176.000 0.266 0.000 1.038 395 Q CA -1.125 54.874 55.803 0.327 0.000 0.812 395 Q CB 2.896 31.836 28.738 0.337 0.000 1.300 395 Q HN 0.432 nan 8.270 nan 0.000 0.427 396 V N 3.685 123.752 119.914 0.255 0.000 2.686 396 V HA 0.195 4.315 4.120 -0.000 0.000 0.295 396 V C 0.543 176.810 176.094 0.288 0.000 1.057 396 V CA 0.152 62.588 62.300 0.226 0.000 1.012 396 V CB 1.119 33.054 31.823 0.187 0.000 1.006 396 V HN 0.798 nan 8.190 nan 0.000 0.477 397 I N 3.272 124.006 120.570 0.273 0.000 3.971 397 I HA 0.235 4.405 4.170 -0.000 0.000 0.303 397 I C 0.160 176.497 176.117 0.368 0.000 1.233 397 I CA 0.976 62.425 61.300 0.250 0.000 1.346 397 I CB 1.000 39.043 38.000 0.071 0.000 1.273 397 I HN 0.312 nan 8.210 nan 0.000 0.448 398 V N 4.117 124.216 119.914 0.308 0.000 2.569 398 V HA 0.196 4.316 4.120 -0.000 0.000 0.301 398 V C -0.622 175.595 176.094 0.204 0.000 1.044 398 V CA -1.157 61.303 62.300 0.267 0.000 0.874 398 V CB 2.089 34.065 31.823 0.256 0.000 1.002 398 V HN 0.310 nan 8.190 nan 0.000 0.424 399 D N 3.071 123.563 120.400 0.153 0.000 2.378 399 D HA -0.034 4.606 4.640 -0.000 0.000 0.238 399 D C 1.213 177.576 176.300 0.105 0.000 1.180 399 D CA 0.298 54.366 54.000 0.112 0.000 0.895 399 D CB 1.305 42.150 40.800 0.075 0.000 1.192 399 D HN 0.574 nan 8.370 nan 0.000 0.438 400 S N -0.051 115.699 115.700 0.085 0.000 2.584 400 S HA -0.164 4.305 4.470 -0.000 0.000 0.240 400 S C 0.561 175.197 174.600 0.060 0.000 0.975 400 S CA 0.621 58.864 58.200 0.072 0.000 0.949 400 S CB -0.095 63.138 63.200 0.056 0.000 0.761 400 S HN 0.469 nan 8.310 nan 0.000 0.536 401 D N 1.018 121.453 120.400 0.058 0.000 2.398 401 D HA 0.282 4.922 4.640 -0.000 0.000 0.210 401 D C 0.002 176.332 176.300 0.051 0.000 1.094 401 D CA -0.035 53.992 54.000 0.045 0.000 0.839 401 D CB 0.204 41.024 40.800 0.033 0.000 0.963 401 D HN 0.310 nan 8.370 nan 0.000 0.506 402 N N 0.306 119.049 118.700 0.072 0.000 2.381 402 N HA 0.346 5.086 4.740 -0.000 0.000 0.294 402 N C -0.359 175.209 175.510 0.098 0.000 1.216 402 N CA -0.574 52.524 53.050 0.081 0.000 0.803 402 N CB 1.748 40.293 38.487 0.097 0.000 1.372 402 N HN -0.124 nan 8.380 nan 0.000 0.500 403 R N 0.378 120.937 120.500 0.097 0.000 2.441 403 R HA 0.344 4.683 4.340 -0.000 0.000 0.284 403 R C 0.465 176.851 176.300 0.142 0.000 1.070 403 R CA -0.200 55.965 56.100 0.109 0.000 1.047 403 R CB 0.821 31.175 30.300 0.091 0.000 1.016 403 R HN 0.740 nan 8.270 nan 0.000 0.477 404 S N 0.221 116.020 115.700 0.164 0.000 3.986 404 S HA 0.873 5.343 4.470 -0.000 0.000 0.228 404 S C 0.460 175.178 174.600 0.197 0.000 1.044 404 S CA -0.047 58.269 58.200 0.194 0.000 1.556 404 S CB 1.700 65.063 63.200 0.271 0.000 1.056 404 S HN 0.751 nan 8.310 nan 0.000 0.715 405 G N -0.614 108.333 108.800 0.245 0.000 2.566 405 G HA2 0.341 4.301 3.960 -0.000 0.000 0.138 405 G HA3 0.341 4.301 3.960 -0.000 0.000 0.138 405 G C -1.662 173.484 174.900 0.411 0.000 1.133 405 G CA -0.700 44.575 45.100 0.291 0.000 1.037 405 G HN 0.507 nan 8.290 nan 0.000 0.491 406 Y N 1.559 121.978 120.300 0.198 0.000 2.385 406 Y HA 0.546 5.096 4.550 -0.000 0.000 0.346 406 Y C 1.221 177.242 175.900 0.201 0.000 1.270 406 Y CA -0.353 57.881 58.100 0.223 0.000 1.472 406 Y CB 1.036 39.660 38.460 0.273 0.000 1.354 406 Y HN 0.813 nan 8.280 nan 0.000 0.611 407 S N -0.689 115.144 115.700 0.222 0.000 2.550 407 S HA 0.910 5.380 4.470 -0.000 0.000 0.270 407 S C -0.570 173.911 174.600 -0.198 0.000 1.145 407 S CA -0.403 57.766 58.200 -0.052 0.000 0.852 407 S CB 2.017 65.323 63.200 0.177 0.000 1.119 407 S HN 1.034 nan 8.310 nan 0.000 0.465 408 G N 0.107 108.397 108.800 -0.850 0.000 2.645 408 G HA2 0.672 4.632 3.960 -0.000 0.000 0.292 408 G HA3 0.672 4.632 3.960 -0.000 0.000 0.292 408 G C -1.842 172.866 174.900 -0.320 0.000 1.415 408 G CA -0.755 44.170 45.100 -0.292 0.000 0.785 408 G HN 0.849 nan 8.290 nan 0.000 0.483 409 I N -0.203 120.388 120.570 0.036 0.000 2.863 409 I HA 0.838 5.008 4.170 -0.000 0.000 0.311 409 I C -1.240 175.018 176.117 0.236 0.000 1.026 409 I CA -1.310 59.961 61.300 -0.048 0.000 1.077 409 I CB 1.985 39.998 38.000 0.022 0.000 1.262 409 I HN 0.582 nan 8.210 nan 0.000 0.461 410 F N 2.189 122.123 119.950 -0.026 0.000 2.628 410 F HA 0.562 5.089 4.527 -0.000 0.000 0.309 410 F C -1.457 174.322 175.800 -0.035 0.000 1.108 410 F CA -0.691 57.344 58.000 0.058 0.000 0.971 410 F CB 1.090 40.207 39.000 0.194 0.000 1.279 410 F HN 0.141 nan 8.300 nan 0.000 0.441 411 S N 2.167 117.916 115.700 0.081 0.000 2.475 411 S HA 0.750 5.220 4.470 -0.000 0.000 0.298 411 S C -0.634 174.102 174.600 0.227 0.000 1.119 411 S CA -0.668 57.502 58.200 -0.050 0.000 1.085 411 S CB 1.715 64.754 63.200 -0.268 0.000 1.028 411 S HN 1.055 nan 8.310 nan 0.000 0.489 412 V N 0.643 120.644 119.914 0.145 0.000 2.495 412 V HA 0.575 4.695 4.120 -0.000 0.000 0.298 412 V C -0.200 176.021 176.094 0.211 0.000 1.031 412 V CA -0.823 61.611 62.300 0.224 0.000 0.871 412 V CB 1.517 33.396 31.823 0.094 0.000 0.988 412 V HN 0.901 nan 8.190 nan 0.000 0.432 413 E N 3.172 123.477 120.200 0.174 0.000 2.290 413 E HA 0.506 4.856 4.350 -0.000 0.000 0.277 413 E C 0.477 177.081 176.600 0.007 0.000 1.035 413 E CA 0.187 56.630 56.400 0.071 0.000 0.873 413 E CB 1.219 30.831 29.700 -0.147 0.000 1.029 413 E HN 1.078 nan 8.360 nan 0.000 0.419 414 G N 3.131 111.933 108.800 0.004 0.000 2.532 414 G HA2 0.042 4.002 3.960 -0.000 0.000 0.291 414 G HA3 0.042 4.002 3.960 -0.000 0.000 0.291 414 G C 0.565 175.449 174.900 -0.027 0.000 1.349 414 G CA -0.364 44.723 45.100 -0.022 0.000 1.038 414 G HN 0.603 nan 8.290 nan 0.000 0.518 415 K N -1.190 119.193 120.400 -0.028 0.000 2.097 415 K HA -0.086 4.234 4.320 -0.000 0.000 0.205 415 K C 2.155 178.741 176.600 -0.024 0.000 1.050 415 K CA 1.865 58.135 56.287 -0.028 0.000 0.938 415 K CB -0.025 32.461 32.500 -0.024 0.000 0.718 415 K HN 0.459 nan 8.250 nan 0.000 0.442 416 S N -1.652 114.036 115.700 -0.019 0.000 2.593 416 S HA 0.114 4.584 4.470 -0.000 0.000 0.235 416 S C 0.606 175.203 174.600 -0.006 0.000 1.059 416 S CA -0.332 57.860 58.200 -0.013 0.000 0.953 416 S CB -0.107 63.087 63.200 -0.010 0.000 0.897 416 S HN 0.421 nan 8.310 nan 0.000 0.507 417 c N 0.944 119.541 118.600 -0.005 0.000 3.285 417 c HA 0.937 5.507 4.570 -0.000 0.000 0.320 417 c C -0.835 173.264 174.090 0.015 0.000 1.411 417 c CA -1.526 54.807 56.329 0.006 0.000 1.429 417 c CB 0.501 43.010 42.510 -0.002 0.000 1.812 417 c HN 0.611 nan 8.230 nan 0.000 0.454 418 I N 0.614 121.206 120.570 0.036 0.000 2.441 418 I HA 0.524 4.694 4.170 -0.000 0.000 0.295 418 I C -0.389 175.705 176.117 -0.038 0.000 0.994 418 I CA -0.231 61.110 61.300 0.068 0.000 1.144 418 I CB 0.984 39.128 38.000 0.240 0.000 1.314 418 I HN 0.917 nan 8.210 nan 0.000 0.445 419 N N 4.522 123.175 118.700 -0.079 0.000 2.482 419 N HA 0.493 5.233 4.740 -0.000 0.000 0.279 419 N C -0.931 174.392 175.510 -0.311 0.000 1.182 419 N CA -0.895 52.037 53.050 -0.197 0.000 0.969 419 N CB 0.944 39.314 38.487 -0.195 0.000 1.201 419 N HN 0.550 nan 8.380 nan 0.000 0.523 420 R N 1.165 121.398 120.500 -0.445 0.000 2.562 420 R HA 0.513 4.853 4.340 -0.000 0.000 0.298 420 R C -0.967 175.031 176.300 -0.502 0.000 0.961 420 R CA -0.429 55.306 56.100 -0.608 0.000 0.881 420 R CB 0.976 30.604 30.300 -1.121 0.000 1.159 420 R HN 0.575 nan 8.270 nan 0.000 0.450 421 c N 1.751 119.913 118.600 -0.730 0.000 3.108 421 c HA 0.821 5.391 4.570 -0.000 0.000 0.321 421 c C -0.829 172.778 174.090 -0.804 0.000 1.357 421 c CA -0.841 54.973 56.329 -0.859 0.000 1.562 421 c CB 1.464 43.051 42.510 -1.539 0.000 2.003 421 c HN 0.871 nan 8.230 nan 0.000 0.460 422 F N -0.508 119.034 119.950 -0.680 0.000 2.662 422 F HA 0.822 5.349 4.527 -0.000 0.000 0.312 422 F C -1.195 174.547 175.800 -0.096 0.000 1.113 422 F CA -1.271 56.351 58.000 -0.629 0.000 0.951 422 F CB 0.764 38.917 39.000 -1.412 0.000 1.344 422 F HN 0.714 nan 8.300 nan 0.000 0.462 423 Y N 0.360 120.757 120.300 0.162 0.000 2.570 423 Y HA 0.842 5.392 4.550 -0.000 0.000 0.345 423 Y C -1.457 174.527 175.900 0.139 0.000 1.014 423 Y CA -1.906 56.266 58.100 0.120 0.000 1.063 423 Y CB 1.570 40.135 38.460 0.173 0.000 1.272 423 Y HN 0.822 nan 8.280 nan 0.000 0.477 424 V N 1.476 121.497 119.914 0.177 0.000 2.623 424 V HA 0.415 4.534 4.120 -0.000 0.000 0.304 424 V C -0.907 175.298 176.094 0.186 0.000 1.054 424 V CA -0.634 61.676 62.300 0.017 0.000 0.882 424 V CB 1.490 33.065 31.823 -0.413 0.000 1.002 424 V HN 1.028 nan 8.190 nan 0.000 0.424 425 E N 6.136 126.499 120.200 0.272 0.000 2.290 425 E HA 0.390 4.740 4.350 -0.000 0.000 0.277 425 E C -1.256 175.459 176.600 0.190 0.000 1.035 425 E CA -0.528 56.029 56.400 0.262 0.000 0.873 425 E CB 0.988 30.879 29.700 0.318 0.000 1.029 425 E HN 0.816 nan 8.360 nan 0.000 0.419 426 L N 7.054 128.377 121.223 0.166 0.000 2.277 426 L HA 0.383 4.722 4.340 -0.000 0.000 0.284 426 L C 0.210 177.169 176.870 0.149 0.000 1.028 426 L CA -0.896 54.037 54.840 0.154 0.000 0.835 426 L CB 0.453 42.602 42.059 0.150 0.000 1.215 426 L HN 0.605 nan 8.230 nan 0.000 0.425 427 I N 1.664 122.317 120.570 0.138 0.000 2.713 427 I HA 0.622 4.792 4.170 -0.000 0.000 0.300 427 I C -0.282 175.913 176.117 0.130 0.000 1.009 427 I CA 0.104 61.482 61.300 0.131 0.000 1.305 427 I CB 0.808 38.864 38.000 0.093 0.000 1.430 427 I HN 0.481 nan 8.210 nan 0.000 0.546 428 R N 3.661 124.261 120.500 0.167 0.000 2.808 428 R HA 0.812 5.152 4.340 -0.000 0.000 0.272 428 R C -0.134 176.199 176.300 0.054 0.000 0.995 428 R CA -0.343 55.843 56.100 0.144 0.000 0.917 428 R CB 1.067 31.546 30.300 0.298 0.000 1.217 428 R HN 1.216 nan 8.270 nan 0.000 0.471 429 G N 1.162 109.826 108.800 -0.226 0.000 2.500 429 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.209 429 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.209 429 G C -0.898 173.816 174.900 -0.311 0.000 1.283 429 G CA -0.826 43.961 45.100 -0.522 0.000 0.960 429 G HN 0.452 nan 8.290 nan 0.000 0.528 430 R N 0.227 120.539 120.500 -0.314 0.000 2.694 430 R HA 0.279 4.619 4.340 -0.000 0.000 0.268 430 R C 1.379 177.603 176.300 -0.127 0.000 1.061 430 R CA 0.353 56.319 56.100 -0.222 0.000 1.133 430 R CB 0.520 30.690 30.300 -0.217 0.000 1.020 430 R HN 0.579 nan 8.270 nan 0.000 0.475 431 K N 1.179 121.518 120.400 -0.100 0.000 2.243 431 K HA -0.125 4.194 4.320 -0.000 0.000 0.201 431 K C 1.981 178.510 176.600 -0.118 0.000 1.051 431 K CA 0.744 56.963 56.287 -0.114 0.000 0.970 431 K CB 0.165 32.620 32.500 -0.075 0.000 0.755 431 K HN 0.499 nan 8.250 nan 0.000 0.465 432 Q N 1.367 121.113 119.800 -0.091 0.000 2.096 432 Q HA -0.138 4.202 4.340 -0.000 0.000 0.204 432 Q C -0.389 175.542 176.000 -0.116 0.000 0.982 432 Q CA 1.351 57.106 55.803 -0.081 0.000 0.850 432 Q CB 0.336 29.047 28.738 -0.046 0.000 0.901 432 Q HN 0.251 nan 8.270 nan 0.000 0.422 433 E N -0.192 119.910 120.200 -0.163 0.000 2.113 433 E HA 0.138 4.487 4.350 -0.000 0.000 0.273 433 E C -0.346 176.082 176.600 -0.287 0.000 0.924 433 E CA -0.205 56.075 56.400 -0.199 0.000 0.764 433 E CB 1.749 31.328 29.700 -0.203 0.000 1.104 433 E HN 0.060 nan 8.360 nan 0.000 0.406 434 T N 2.031 116.421 114.554 -0.272 0.000 3.100 434 T HA -0.020 4.330 4.350 -0.000 0.000 0.253 434 T C 1.584 176.042 174.700 -0.403 0.000 1.118 434 T CA 0.330 62.218 62.100 -0.353 0.000 1.058 434 T CB 0.039 68.749 68.868 -0.263 0.000 0.953 434 T HN 0.295 nan 8.240 nan 0.000 0.515 435 R N 1.331 121.645 120.500 -0.310 0.000 2.148 435 R HA 0.010 4.350 4.340 -0.000 0.000 0.227 435 R C 0.848 176.978 176.300 -0.284 0.000 1.103 435 R CA 0.714 56.668 56.100 -0.242 0.000 0.983 435 R CB -0.013 30.206 30.300 -0.136 0.000 0.874 435 R HN 0.394 nan 8.270 nan 0.000 0.451 436 V N -4.079 115.579 119.914 -0.427 0.000 2.994 436 V HA 0.341 4.461 4.120 -0.000 0.000 0.318 436 V C -0.279 175.463 176.094 -0.588 0.000 1.085 436 V CA -1.028 61.017 62.300 -0.426 0.000 0.998 436 V CB 1.390 32.790 31.823 -0.705 0.000 1.063 436 V HN 0.183 nan 8.190 nan 0.000 0.447 437 W N 0.646 121.809 121.300 -0.228 0.000 3.220 437 W HA 0.396 5.055 4.660 -0.000 0.000 0.328 437 W C 0.674 177.159 176.519 -0.055 0.000 1.205 437 W CA -0.596 56.682 57.345 -0.111 0.000 1.773 437 W CB 0.257 29.723 29.460 0.009 0.000 1.086 437 W HN 0.789 nan 8.180 nan 0.000 0.622 438 W N 0.058 121.467 121.300 0.181 0.000 2.481 438 W HA 0.786 5.446 4.660 -0.000 0.000 0.369 438 W C -0.700 175.859 176.519 0.065 0.000 1.235 438 W CA -0.870 56.548 57.345 0.122 0.000 1.344 438 W CB 0.028 29.556 29.460 0.114 0.000 1.360 438 W HN -0.483 nan 8.180 nan 0.000 0.658 439 T N 1.422 116.243 114.554 0.445 0.000 2.928 439 T HA 0.424 4.774 4.350 -0.000 0.000 0.296 439 T C -1.055 173.904 174.700 0.433 0.000 1.000 439 T CA -0.289 61.987 62.100 0.295 0.000 0.989 439 T CB 1.942 70.878 68.868 0.114 0.000 1.005 439 T HN 0.519 nan 8.240 nan 0.000 0.442 440 S N 2.001 117.978 115.700 0.462 0.000 2.688 440 S HA 0.762 5.231 4.470 -0.000 0.000 0.275 440 S C -1.677 173.070 174.600 0.244 0.000 1.175 440 S CA -0.823 57.561 58.200 0.307 0.000 0.818 440 S CB 1.287 64.623 63.200 0.226 0.000 1.157 440 S HN 0.896 nan 8.310 nan 0.000 0.482 441 N N -0.214 118.596 118.700 0.182 0.000 2.831 441 N HA 0.681 5.421 4.740 -0.000 0.000 0.276 441 N C -1.272 174.327 175.510 0.149 0.000 1.416 441 N CA -0.393 52.755 53.050 0.163 0.000 0.799 441 N CB 1.460 40.030 38.487 0.139 0.000 1.554 441 N HN 0.729 nan 8.380 nan 0.000 0.541 442 S N -1.132 114.651 115.700 0.138 0.000 2.720 442 S HA 0.798 5.268 4.470 -0.000 0.000 0.287 442 S C -0.479 174.188 174.600 0.111 0.000 1.168 442 S CA -0.847 57.418 58.200 0.108 0.000 0.832 442 S CB 1.090 64.348 63.200 0.096 0.000 1.166 442 S HN 0.806 nan 8.310 nan 0.000 0.493 443 I N -1.744 118.874 120.570 0.080 0.000 3.074 443 I HA 0.959 5.129 4.170 -0.000 0.000 0.310 443 I C -1.429 174.740 176.117 0.086 0.000 1.153 443 I CA -1.293 60.069 61.300 0.105 0.000 0.993 443 I CB 1.929 39.984 38.000 0.091 0.000 1.237 443 I HN 0.636 nan 8.210 nan 0.000 0.443 444 V N 4.127 124.112 119.914 0.117 0.000 2.808 444 V HA 0.802 4.922 4.120 -0.000 0.000 0.308 444 V C -1.510 174.658 176.094 0.123 0.000 1.099 444 V CA -0.426 61.941 62.300 0.113 0.000 0.920 444 V CB 2.140 34.077 31.823 0.191 0.000 1.014 444 V HN 0.837 nan 8.190 nan 0.000 0.425 445 V N 6.784 126.746 119.914 0.080 0.000 2.808 445 V HA 0.763 4.883 4.120 -0.000 0.000 0.308 445 V C -1.975 174.118 176.094 -0.002 0.000 1.099 445 V CA -0.365 61.983 62.300 0.080 0.000 0.920 445 V CB 2.034 33.996 31.823 0.232 0.000 1.014 445 V HN 0.750 nan 8.190 nan 0.000 0.425 446 F N 4.120 123.723 119.950 -0.577 0.000 2.561 446 F HA 0.833 5.359 4.527 -0.000 0.000 0.321 446 F C 0.312 175.808 175.800 -0.507 0.000 1.065 446 F CA -0.549 57.121 58.000 -0.550 0.000 0.934 446 F CB 1.991 40.532 39.000 -0.766 0.000 1.215 446 F HN 0.658 nan 8.300 nan 0.000 0.471 447 c N 0.969 119.453 118.600 -0.193 0.000 2.614 447 c HA 0.768 5.338 4.570 -0.000 0.000 0.320 447 c C 0.684 174.756 174.090 -0.030 0.000 1.200 447 c CA -0.918 55.241 56.329 -0.284 0.000 1.700 447 c CB 1.427 43.552 42.510 -0.643 0.000 2.275 447 c HN 1.008 nan 8.230 nan 0.000 0.492 448 G N 1.192 109.946 108.800 -0.077 0.000 2.630 448 G HA2 0.469 4.429 3.960 -0.000 0.000 0.236 448 G HA3 0.469 4.429 3.960 -0.000 0.000 0.236 448 G C -0.279 174.409 174.900 -0.353 0.000 1.248 448 G CA 0.425 45.265 45.100 -0.432 0.000 0.844 448 G HN 0.859 nan 8.290 nan 0.000 0.588 449 T N -2.284 112.040 114.554 -0.383 0.000 2.932 449 T HA 0.457 4.807 4.350 -0.000 0.000 0.318 449 T C 0.830 175.447 174.700 -0.138 0.000 1.265 449 T CA 0.120 62.102 62.100 -0.197 0.000 1.036 449 T CB 1.282 70.085 68.868 -0.108 0.000 1.209 449 T HN 0.872 nan 8.240 nan 0.000 0.484 450 S N 1.698 117.360 115.700 -0.065 0.000 2.540 450 S HA 0.398 4.867 4.470 -0.000 0.000 0.218 450 S C 1.183 175.802 174.600 0.031 0.000 0.977 450 S CA 0.026 58.217 58.200 -0.016 0.000 0.918 450 S CB 0.288 63.477 63.200 -0.019 0.000 0.806 450 S HN 0.930 nan 8.310 nan 0.000 0.496 451 G N 1.257 110.085 108.800 0.047 0.000 2.666 451 G HA2 0.544 4.503 3.960 -0.000 0.000 0.207 451 G HA3 0.544 4.503 3.960 -0.000 0.000 0.207 451 G C -0.433 174.538 174.900 0.118 0.000 1.481 451 G CA -0.306 44.834 45.100 0.067 0.000 1.071 451 G HN 0.335 nan 8.290 nan 0.000 0.572 452 T N -0.733 113.887 114.554 0.111 0.000 2.940 452 T HA 0.660 5.010 4.350 -0.000 0.000 0.288 452 T C -1.125 173.681 174.700 0.177 0.000 1.045 452 T CA -0.018 62.109 62.100 0.045 0.000 1.018 452 T CB 1.588 70.447 68.868 -0.016 0.000 1.151 452 T HN 0.678 nan 8.240 nan 0.000 0.529 453 Y N -2.469 117.889 120.300 0.097 0.000 2.788 453 Y HA 0.766 5.316 4.550 -0.000 0.000 0.335 453 Y C -0.045 175.947 175.900 0.153 0.000 1.287 453 Y CA -1.342 56.838 58.100 0.133 0.000 1.068 453 Y CB 0.508 39.064 38.460 0.161 0.000 1.340 453 Y HN 0.826 nan 8.280 nan 0.000 0.449 454 G N -0.260 108.781 108.800 0.400 0.000 3.286 454 G HA2 0.607 4.567 3.960 -0.000 0.000 0.166 454 G HA3 0.607 4.567 3.960 -0.000 0.000 0.166 454 G C -1.206 173.931 174.900 0.394 0.000 1.155 454 G CA -0.609 44.658 45.100 0.280 0.000 0.871 454 G HN 0.696 nan 8.290 nan 0.000 0.637 455 T N -1.501 113.229 114.554 0.293 0.000 2.907 455 T HA 0.766 5.116 4.350 -0.000 0.000 0.290 455 T C -0.130 174.656 174.700 0.143 0.000 1.066 455 T CA 0.387 62.651 62.100 0.274 0.000 1.012 455 T CB 1.879 70.855 68.868 0.179 0.000 1.184 455 T HN 1.431 nan 8.240 nan 0.000 0.522 456 G N 0.216 109.007 108.800 -0.015 0.000 2.340 456 G HA2 0.515 4.475 3.960 -0.000 0.000 0.299 456 G HA3 0.515 4.475 3.960 -0.000 0.000 0.299 456 G C -1.621 172.987 174.900 -0.487 0.000 1.291 456 G CA -0.250 44.496 45.100 -0.588 0.000 0.841 456 G HN 0.816 nan 8.290 nan 0.000 0.500 457 S N -0.721 114.560 115.700 -0.698 0.000 2.603 457 S HA 0.626 5.096 4.470 -0.000 0.000 0.274 457 S C -1.926 172.592 174.600 -0.136 0.000 1.168 457 S CA -0.517 57.614 58.200 -0.114 0.000 0.963 457 S CB 0.790 63.968 63.200 -0.037 0.000 1.078 457 S HN 0.659 nan 8.310 nan 0.000 0.477 458 W N 6.252 127.663 121.300 0.185 0.000 2.433 458 W HA 0.298 4.958 4.660 -0.000 0.000 0.288 458 W C -2.668 173.943 176.519 0.154 0.000 0.986 458 W CA -1.517 55.937 57.345 0.182 0.000 1.680 458 W CB 1.283 30.901 29.460 0.263 0.000 1.615 458 W HN 0.523 nan 8.180 nan 0.000 0.416 459 P HA 0.067 nan 4.420 nan 0.000 0.282 459 P C 0.653 178.062 177.300 0.181 0.000 1.287 459 P CA 0.050 63.274 63.100 0.207 0.000 0.792 459 P CB 1.725 33.513 31.700 0.147 0.000 1.163 460 D N -0.447 120.043 120.400 0.150 0.000 2.108 460 D HA -0.135 4.505 4.640 -0.000 0.000 0.190 460 D C 1.486 177.856 176.300 0.117 0.000 0.995 460 D CA 3.328 57.408 54.000 0.133 0.000 0.834 460 D CB -0.731 40.146 40.800 0.129 0.000 0.967 460 D HN 0.689 nan 8.370 nan 0.000 0.446 461 G N -0.822 108.038 108.800 0.101 0.000 2.259 461 G HA2 -0.141 3.819 3.960 -0.000 0.000 0.217 461 G HA3 -0.141 3.819 3.960 -0.000 0.000 0.217 461 G C 0.478 175.421 174.900 0.073 0.000 1.001 461 G CA 0.452 45.603 45.100 0.085 0.000 0.627 461 G HN 0.832 nan 8.290 nan 0.000 0.501 462 A N 0.440 123.313 122.820 0.087 0.000 2.498 462 A HA 0.505 4.825 4.320 -0.000 0.000 0.239 462 A C 0.487 178.083 177.584 0.021 0.000 1.068 462 A CA 0.648 52.738 52.037 0.089 0.000 0.766 462 A CB 0.240 19.324 19.000 0.141 0.000 1.003 462 A HN 0.733 nan 8.150 nan 0.000 0.497 463 N N 2.874 121.533 118.700 -0.069 0.000 2.439 463 N HA 0.072 4.811 4.740 -0.000 0.000 0.249 463 N C 0.818 176.204 175.510 -0.206 0.000 1.003 463 N CA -0.586 52.291 53.050 -0.288 0.000 0.942 463 N CB 0.649 38.643 38.487 -0.821 0.000 1.115 463 N HN 0.542 nan 8.380 nan 0.000 0.505 464 I N 3.820 124.328 120.570 -0.103 0.000 2.399 464 I HA -0.269 3.900 4.170 -0.000 0.000 0.254 464 I C 0.806 176.913 176.117 -0.017 0.000 1.146 464 I CA 1.140 62.427 61.300 -0.021 0.000 1.412 464 I CB -0.527 37.440 38.000 -0.056 0.000 1.076 464 I HN 0.583 nan 8.210 nan 0.000 0.432 465 N N -0.582 118.046 118.700 -0.120 0.000 2.515 465 N HA -0.086 4.654 4.740 -0.000 0.000 0.185 465 N C 1.047 176.690 175.510 0.221 0.000 1.109 465 N CA 0.505 53.548 53.050 -0.011 0.000 0.903 465 N CB 0.066 38.517 38.487 -0.061 0.000 0.969 465 N HN 0.166 nan 8.380 nan 0.000 0.450 466 F N 0.142 120.136 119.950 0.074 0.000 2.717 466 F HA 0.294 4.821 4.527 -0.000 0.000 0.295 466 F C 0.684 176.542 175.800 0.097 0.000 1.117 466 F CA -0.232 57.812 58.000 0.073 0.000 1.361 466 F CB -0.332 38.706 39.000 0.062 0.000 1.112 466 F HN -0.032 nan 8.300 nan 0.000 0.594 467 M N 3.023 122.813 119.600 0.317 0.000 2.245 467 M HA 0.146 4.625 4.480 -0.000 0.000 0.344 467 M C -1.984 174.483 176.300 0.279 0.000 1.170 467 M CA -2.166 53.320 55.300 0.309 0.000 1.135 467 M CB -0.689 32.182 32.600 0.453 0.000 1.574 467 M HN -0.152 nan 8.290 nan 0.000 0.452 468 P HA 0.098 nan 4.420 nan 0.000 0.265 468 P C -0.354 177.182 177.300 0.394 0.000 1.187 468 P CA 0.048 63.281 63.100 0.221 0.000 0.766 468 P CB 0.118 31.888 31.700 0.117 0.000 0.820 469 I N 0.000 120.772 120.570 0.337 0.000 2.984 469 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 469 I CA 0.000 61.544 61.300 0.406 0.000 1.566 469 I CB 0.000 38.189 38.000 0.315 0.000 1.214 469 I HN 0.000 nan 8.210 nan 0.000 0.494