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 2fu6_1_B DATA FIRST_RESID 24 DATA SEQUENCE EVPLPQLRAY TVDASWLQPM APLQIADHTW QIGTXXXXXX XXXEDLTALL DATA SEQUENCE VQTPDGAVLL DGGMXPQMAS HLLDNMKARG VTPRDLRLIL LSHAHADHAG DATA SEQUENCE PVAELKRRTG AKVAANAESA VLLARGGSDD LHFGXXDGIT YPPXANADRI DATA SEQUENCE VMDGEVITVG GIVFTAHFXM AGHTPGSTAW TWTDTRNGKP VRIAYADSLX DATA SEQUENCE XSAPGYQLQG NPRYPHLIED YRRSFATVRA LPcDVLLTPH PGASNWDYAA DATA SEQUENCE GARXXXXXXX XXXXXAGAKA LTcKAYADAA EQKFDGQLAK ETAG 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 24 E HA 0.000 nan 4.350 nan 0.000 0.291 24 E C 0.000 176.602 176.600 0.003 0.000 1.382 24 E CA 0.000 56.402 56.400 0.003 0.000 0.976 24 E CB 0.000 29.701 29.700 0.002 0.000 0.812 25 V N 2.255 122.171 119.914 0.003 0.000 4.923 25 V HA -0.196 3.924 4.120 -0.001 0.000 0.378 25 V C -1.219 174.878 176.094 0.004 0.000 0.678 25 V CA 0.274 62.576 62.300 0.004 0.000 1.503 25 V CB -1.509 30.317 31.823 0.004 0.000 1.812 25 V HN 0.581 nan 8.190 nan 0.000 0.469 26 P HA 0.532 nan 4.420 nan 0.000 0.274 26 P C 0.376 177.680 177.300 0.006 0.000 1.256 26 P CA -0.733 62.370 63.100 0.005 0.000 0.795 26 P CB 0.872 32.575 31.700 0.005 0.000 1.038 27 L N 1.392 122.619 121.223 0.006 0.000 2.499 27 L HA 0.124 4.464 4.340 -0.001 0.000 0.281 27 L C -1.373 175.502 176.870 0.008 0.000 1.234 27 L CA -1.458 53.386 54.840 0.007 0.000 0.839 27 L CB -0.743 41.320 42.059 0.007 0.000 1.104 27 L HN 0.392 nan 8.230 nan 0.000 0.500 28 P HA 0.067 nan 4.420 nan 0.000 0.272 28 P C -0.958 176.348 177.300 0.011 0.000 1.223 28 P CA -0.544 62.562 63.100 0.010 0.000 0.784 28 P CB 0.535 32.243 31.700 0.013 0.000 0.923 29 Q N 0.741 120.547 119.800 0.011 0.000 2.421 29 Q HA 0.179 4.519 4.340 -0.001 0.000 0.255 29 Q C 0.313 176.322 176.000 0.015 0.000 1.013 29 Q CA -0.209 55.601 55.803 0.011 0.000 0.895 29 Q CB 0.229 28.974 28.738 0.010 0.000 1.271 29 Q HN 0.439 nan 8.270 nan 0.000 0.460 30 L N 2.174 123.406 121.223 0.016 0.000 2.490 30 L HA 0.031 4.370 4.340 -0.001 0.000 0.274 30 L C 0.775 177.659 176.870 0.023 0.000 1.201 30 L CA 0.546 55.398 54.840 0.020 0.000 0.869 30 L CB 0.080 42.152 42.059 0.021 0.000 1.123 30 L HN 0.254 nan 8.230 nan 0.000 0.484 31 R N 2.589 123.106 120.500 0.029 0.000 2.346 31 R HA 0.579 4.919 4.340 -0.001 0.000 0.311 31 R C -0.242 176.087 176.300 0.049 0.000 0.983 31 R CA -0.681 55.439 56.100 0.033 0.000 0.880 31 R CB 1.598 31.918 30.300 0.033 0.000 1.100 31 R HN 0.730 nan 8.270 nan 0.000 0.453 32 A N 2.473 125.322 122.820 0.048 0.000 2.386 32 A HA 0.030 4.349 4.320 -0.001 0.000 0.248 32 A C -0.844 176.811 177.584 0.118 0.000 1.082 32 A CA -0.192 51.888 52.037 0.071 0.000 0.789 32 A CB 0.166 19.189 19.000 0.040 0.000 1.025 32 A HN 0.710 nan 8.150 nan 0.000 0.490 33 Y N 2.793 123.087 120.300 -0.010 0.000 2.613 33 Y HA 0.364 4.913 4.550 -0.001 0.000 0.354 33 Y C 0.810 176.685 175.900 -0.042 0.000 1.063 33 Y CA -0.222 57.860 58.100 -0.029 0.000 1.384 33 Y CB -0.293 38.162 38.460 -0.008 0.000 1.199 33 Y HN 0.692 nan 8.280 nan 0.000 0.517 34 T N 3.902 118.330 114.554 -0.210 0.000 2.907 34 T HA 0.727 5.077 4.350 -0.001 0.000 0.284 34 T C -0.229 174.146 174.700 -0.542 0.000 1.004 34 T CA -0.447 61.469 62.100 -0.307 0.000 1.063 34 T CB 1.425 70.190 68.868 -0.172 0.000 0.992 34 T HN 0.596 nan 8.240 nan 0.000 0.483 35 V N -1.245 118.339 119.914 -0.550 0.000 3.130 35 V HA 0.603 4.723 4.120 -0.001 0.000 0.310 35 V C -0.772 174.937 176.094 -0.642 0.000 1.158 35 V CA -1.376 60.442 62.300 -0.803 0.000 1.029 35 V CB 1.651 32.959 31.823 -0.858 0.000 1.057 35 V HN 0.831 nan 8.190 nan 0.000 0.436 36 D N 1.148 121.013 120.400 -0.892 0.000 2.478 36 D HA 0.279 4.919 4.640 -0.001 0.000 0.234 36 D C 1.331 177.479 176.300 -0.252 0.000 1.154 36 D CA 0.895 54.599 54.000 -0.494 0.000 0.874 36 D CB 1.602 42.141 40.800 -0.436 0.000 1.198 36 D HN 0.968 nan 8.370 nan 0.000 0.455 37 A N 2.188 124.939 122.820 -0.114 0.000 1.948 37 A HA -0.240 4.080 4.320 -0.001 0.000 0.220 37 A C 2.106 179.724 177.584 0.057 0.000 1.177 37 A CA 2.374 54.393 52.037 -0.030 0.000 0.636 37 A CB -0.657 18.330 19.000 -0.021 0.000 0.815 37 A HN 0.601 nan 8.150 nan 0.000 0.449 38 S N -1.837 113.933 115.700 0.118 0.000 2.419 38 S HA -0.191 4.278 4.470 -0.001 0.000 0.233 38 S C 1.543 176.335 174.600 0.320 0.000 1.016 38 S CA 1.155 59.475 58.200 0.200 0.000 0.974 38 S CB -0.693 62.635 63.200 0.215 0.000 0.786 38 S HN 0.677 nan 8.310 nan 0.000 0.492 39 W N 1.605 122.924 121.300 0.032 0.000 2.465 39 W HA 0.315 4.976 4.660 0.001 0.000 0.268 39 W C 1.567 178.093 176.519 0.011 0.000 1.242 39 W CA -0.120 57.256 57.345 0.052 0.000 1.248 39 W CB -0.622 28.862 29.460 0.040 0.000 1.118 39 W HN 0.316 nan 8.180 nan 0.000 0.587 40 L N 0.075 121.419 121.223 0.202 0.000 2.769 40 L HA 0.195 4.535 4.340 -0.001 0.000 0.240 40 L C 0.595 177.472 176.870 0.011 0.000 1.163 40 L CA -0.093 54.792 54.840 0.074 0.000 0.962 40 L CB -0.223 41.855 42.059 0.031 0.000 1.258 40 L HN -0.324 nan 8.230 nan 0.000 0.513 41 Q N 2.189 122.009 119.800 0.034 0.000 2.377 41 Q HA 0.311 4.651 4.340 -0.001 0.000 0.249 41 Q C -2.452 173.509 176.000 -0.064 0.000 1.005 41 Q CA -2.078 53.723 55.803 -0.003 0.000 0.912 41 Q CB 1.076 29.843 28.738 0.047 0.000 1.223 41 Q HN -0.064 nan 8.270 nan 0.000 0.459 42 P HA 0.160 nan 4.420 nan 0.000 0.269 42 P C -0.882 176.367 177.300 -0.085 0.000 1.215 42 P CA 0.055 62.939 63.100 -0.360 0.000 0.780 42 P CB 0.588 32.001 31.700 -0.479 0.000 0.898 43 M N -0.240 119.382 119.600 0.037 0.000 2.575 43 M HA 0.813 5.293 4.480 -0.001 0.000 0.284 43 M C -1.104 175.305 176.300 0.182 0.000 1.253 43 M CA -1.315 54.054 55.300 0.116 0.000 0.861 43 M CB 2.210 34.872 32.600 0.104 0.000 1.733 43 M HN 0.196 nan 8.290 nan 0.000 0.462 44 A N 1.276 124.170 122.820 0.123 0.000 2.366 44 A HA 0.724 5.044 4.320 -0.001 0.000 0.249 44 A C -2.512 175.128 177.584 0.094 0.000 1.084 44 A CA -1.242 50.852 52.037 0.096 0.000 0.794 44 A CB -0.816 18.232 19.000 0.080 0.000 1.034 44 A HN 0.632 nan 8.150 nan 0.000 0.491 45 P HA 0.220 nan 4.420 nan 0.000 0.264 45 P C -0.879 176.622 177.300 0.334 0.000 1.183 45 P CA 0.209 63.403 63.100 0.156 0.000 0.763 45 P CB 0.282 31.976 31.700 -0.010 0.000 0.807 46 L N 3.083 124.483 121.223 0.295 0.000 2.325 46 L HA 0.390 4.729 4.340 -0.001 0.000 0.281 46 L C -0.236 176.633 176.870 -0.002 0.000 1.004 46 L CA -0.558 54.377 54.840 0.158 0.000 0.823 46 L CB 1.537 43.619 42.059 0.039 0.000 1.236 46 L HN 0.264 nan 8.230 nan 0.000 0.415 47 Q N 3.615 123.196 119.800 -0.366 0.000 2.286 47 Q HA 0.269 4.609 4.340 -0.001 0.000 0.257 47 Q C -0.002 175.737 176.000 -0.436 0.000 0.941 47 Q CA -0.303 54.911 55.803 -0.982 0.000 0.912 47 Q CB 1.019 28.898 28.738 -1.432 0.000 1.192 47 Q HN 0.796 nan 8.270 nan 0.000 0.410 48 I N 1.593 121.926 120.570 -0.394 0.000 3.300 48 I HA 0.342 4.512 4.170 -0.001 0.000 0.279 48 I C 0.650 176.691 176.117 -0.127 0.000 1.172 48 I CA 0.599 61.822 61.300 -0.129 0.000 1.431 48 I CB -0.660 37.280 38.000 -0.100 0.000 1.240 48 I HN 0.638 nan 8.210 nan 0.000 0.453 49 A N 0.257 122.952 122.820 -0.209 0.000 2.534 49 A HA 0.453 4.772 4.320 -0.001 0.000 0.300 49 A C 0.031 177.481 177.584 -0.223 0.000 1.223 49 A CA -0.253 51.696 52.037 -0.146 0.000 0.666 49 A CB 0.214 19.188 19.000 -0.043 0.000 1.316 49 A HN 0.012 nan 8.150 nan 0.000 0.468 50 D N -0.396 119.891 120.400 -0.188 0.000 2.178 50 D HA -0.038 4.602 4.640 -0.001 0.000 0.201 50 D C 0.675 176.703 176.300 -0.454 0.000 0.980 50 D CA 2.102 55.891 54.000 -0.350 0.000 0.842 50 D CB -0.098 40.431 40.800 -0.452 0.000 0.948 50 D HN 0.642 nan 8.370 nan 0.000 0.472 51 H N -2.084 117.044 119.070 0.097 0.000 2.923 51 H HA 0.316 4.872 4.556 -0.001 0.000 0.268 51 H C -0.416 175.071 175.328 0.265 0.000 1.148 51 H CA -0.060 56.110 56.048 0.203 0.000 1.146 51 H CB 0.853 30.710 29.762 0.158 0.000 1.607 51 H HN -0.194 nan 8.280 nan 0.000 0.566 52 T N 0.630 115.301 114.554 0.195 0.000 2.812 52 T HA 0.311 4.661 4.350 -0.001 0.000 0.282 52 T C -1.210 173.456 174.700 -0.056 0.000 0.990 52 T CA -0.585 61.636 62.100 0.203 0.000 0.960 52 T CB 1.141 70.178 68.868 0.283 0.000 0.948 52 T HN 0.197 nan 8.240 nan 0.000 0.438 53 W N 1.859 123.159 121.300 -0.000 0.000 2.998 53 W HA 0.524 5.183 4.660 -0.001 0.000 0.335 53 W C -0.395 176.038 176.519 -0.142 0.000 1.110 53 W CA -0.948 56.358 57.345 -0.065 0.000 1.230 53 W CB 1.548 30.972 29.460 -0.060 0.000 1.405 53 W HN 0.422 nan 8.180 nan 0.000 0.493 54 Q N 4.036 123.827 119.800 -0.015 0.000 2.294 54 Q HA 0.413 4.753 4.340 -0.001 0.000 0.257 54 Q C -0.123 175.813 176.000 -0.107 0.000 0.955 54 Q CA 0.202 55.870 55.803 -0.224 0.000 0.936 54 Q CB 0.619 28.980 28.738 -0.627 0.000 1.188 54 Q HN 0.613 nan 8.270 nan 0.000 0.420 55 I N 0.980 121.494 120.570 -0.093 0.000 3.947 55 I HA 0.577 4.747 4.170 -0.001 0.000 0.327 55 I C 0.618 176.736 176.117 0.002 0.000 1.519 55 I CA -0.578 60.686 61.300 -0.059 0.000 1.122 55 I CB 0.649 38.584 38.000 -0.109 0.000 1.146 55 I HN 0.537 nan 8.210 nan 0.000 0.442 56 G N 1.804 110.613 108.800 0.014 0.000 3.086 56 G HA2 0.470 4.430 3.960 -0.001 0.000 0.159 56 G HA3 0.470 4.430 3.960 -0.001 0.000 0.159 56 G C 0.178 175.191 174.900 0.188 0.000 1.654 56 G CA 0.702 45.873 45.100 0.118 0.000 1.078 56 G HN 0.398 nan 8.290 nan 0.000 0.558 68 D N 0.952 121.475 120.400 0.206 0.000 2.462 68 D HA 0.323 4.963 4.640 -0.001 0.000 0.221 68 D C -0.430 175.871 176.300 0.001 0.000 1.173 68 D CA 0.206 54.270 54.000 0.106 0.000 0.831 68 D CB 0.956 41.821 40.800 0.108 0.000 1.001 68 D HN 0.159 nan 8.370 nan 0.000 0.499 69 L N 0.598 121.870 121.223 0.082 0.000 2.406 69 L HA 0.309 4.648 4.340 -0.001 0.000 0.272 69 L C -0.036 176.917 176.870 0.138 0.000 0.980 69 L CA -0.524 54.324 54.840 0.012 0.000 0.831 69 L CB 2.405 44.426 42.059 -0.063 0.000 1.253 69 L HN -0.313 nan 8.230 nan 0.000 0.406 70 T N 2.303 116.962 114.554 0.176 0.000 2.884 70 T HA 0.581 4.931 4.350 -0.001 0.000 0.298 70 T C 0.043 174.775 174.700 0.052 0.000 0.998 70 T CA -0.330 61.860 62.100 0.150 0.000 1.124 70 T CB 1.263 70.256 68.868 0.208 0.000 0.931 70 T HN 0.648 nan 8.240 nan 0.000 0.531 71 A N 3.923 126.713 122.820 -0.050 0.000 2.446 71 A HA 0.632 4.952 4.320 -0.001 0.000 0.282 71 A C -0.681 176.817 177.584 -0.143 0.000 1.102 71 A CA -0.711 51.281 52.037 -0.076 0.000 0.737 71 A CB 0.667 19.645 19.000 -0.036 0.000 1.212 71 A HN 0.808 nan 8.150 nan 0.000 0.434 72 L N 2.694 123.795 121.223 -0.203 0.000 2.275 72 L HA 0.510 4.850 4.340 -0.001 0.000 0.288 72 L C -0.533 176.264 176.870 -0.122 0.000 1.046 72 L CA -0.759 53.978 54.840 -0.171 0.000 0.805 72 L CB 1.493 43.421 42.059 -0.220 0.000 1.193 72 L HN 0.685 nan 8.230 nan 0.000 0.426 73 L N 5.029 126.235 121.223 -0.029 0.000 2.296 73 L HA 0.533 4.872 4.340 -0.001 0.000 0.286 73 L C -0.651 176.264 176.870 0.076 0.000 1.023 73 L CA -0.199 54.628 54.840 -0.023 0.000 0.812 73 L CB 1.692 43.731 42.059 -0.034 0.000 1.223 73 L HN 0.256 nan 8.230 nan 0.000 0.421 74 V N 5.194 125.110 119.914 0.005 0.000 2.350 74 V HA 0.412 4.532 4.120 -0.001 0.000 0.285 74 V C -0.316 175.822 176.094 0.074 0.000 1.014 74 V CA -0.598 61.753 62.300 0.085 0.000 0.831 74 V CB 1.144 32.971 31.823 0.008 0.000 1.000 74 V HN 0.731 nan 8.190 nan 0.000 0.433 75 Q N 3.214 123.111 119.800 0.161 0.000 2.360 75 Q HA 0.498 4.837 4.340 -0.001 0.000 0.254 75 Q C 0.319 176.381 176.000 0.104 0.000 0.975 75 Q CA -0.277 55.594 55.803 0.114 0.000 0.912 75 Q CB 1.805 30.628 28.738 0.141 0.000 1.212 75 Q HN 0.904 nan 8.270 nan 0.000 0.452 76 T N -1.318 113.249 114.554 0.022 0.000 2.949 76 T HA 0.421 4.770 4.350 -0.001 0.000 0.287 76 T C -1.902 172.787 174.700 -0.019 0.000 1.034 76 T CA -2.170 59.908 62.100 -0.037 0.000 1.018 76 T CB 1.229 70.074 68.868 -0.037 0.000 1.135 76 T HN 0.156 nan 8.240 nan 0.000 0.532 77 P HA 0.043 nan 4.420 nan 0.000 0.219 77 P C 0.286 177.578 177.300 -0.014 0.000 1.146 77 P CA 1.023 64.115 63.100 -0.013 0.000 0.808 77 P CB 0.080 31.768 31.700 -0.019 0.000 0.779 78 D N -0.423 119.965 120.400 -0.021 0.000 3.008 78 D HA 0.389 5.028 4.640 -0.001 0.000 0.312 78 D C 0.670 176.953 176.300 -0.029 0.000 1.361 78 D CA 0.205 54.192 54.000 -0.022 0.000 0.858 78 D CB 0.376 41.164 40.800 -0.019 0.000 1.098 78 D HN 0.064 nan 8.370 nan 0.000 0.482 79 G N 0.395 109.176 108.800 -0.032 0.000 2.619 79 G HA2 0.180 4.140 3.960 -0.001 0.000 0.686 79 G HA3 0.180 4.140 3.960 -0.001 0.000 0.686 79 G C -0.758 174.111 174.900 -0.052 0.000 1.256 79 G CA -0.547 44.526 45.100 -0.046 0.000 0.826 79 G HN 0.373 nan 8.290 nan 0.000 0.619 80 A N -0.394 122.383 122.820 -0.072 0.000 2.306 80 A HA 0.913 5.233 4.320 -0.001 0.000 0.330 80 A C 0.082 177.580 177.584 -0.143 0.000 1.146 80 A CA -0.252 51.734 52.037 -0.085 0.000 0.827 80 A CB 1.831 20.780 19.000 -0.085 0.000 1.178 80 A HN 1.929 nan 8.150 nan 0.000 0.490 81 V N 2.023 121.826 119.914 -0.185 0.000 2.555 81 V HA 0.467 4.586 4.120 -0.001 0.000 0.302 81 V C -0.680 175.232 176.094 -0.303 0.000 1.038 81 V CA -0.501 61.601 62.300 -0.330 0.000 0.887 81 V CB 1.364 32.835 31.823 -0.588 0.000 0.991 81 V HN 0.795 nan 8.190 nan 0.000 0.434 82 L N 5.908 126.949 121.223 -0.303 0.000 2.296 82 L HA 0.665 5.004 4.340 -0.001 0.000 0.286 82 L C -0.963 175.724 176.870 -0.305 0.000 1.023 82 L CA -0.064 54.624 54.840 -0.252 0.000 0.812 82 L CB 1.368 43.322 42.059 -0.176 0.000 1.223 82 L HN 0.537 nan 8.230 nan 0.000 0.421 83 L N 5.491 126.544 121.223 -0.283 0.000 2.277 83 L HA 0.584 4.924 4.340 -0.001 0.000 0.284 83 L C -0.706 176.120 176.870 -0.073 0.000 1.028 83 L CA -0.327 54.385 54.840 -0.214 0.000 0.835 83 L CB 0.868 42.781 42.059 -0.244 0.000 1.215 83 L HN 0.635 nan 8.230 nan 0.000 0.425 84 D N 2.303 122.714 120.400 0.018 0.000 10.806 84 D HA -0.119 4.521 4.640 -0.001 0.000 0.351 84 D C 0.621 176.927 176.300 0.009 0.000 3.130 84 D CA 1.347 55.391 54.000 0.074 0.000 2.646 84 D CB -0.053 40.876 40.800 0.215 0.000 1.204 84 D HN 0.768 nan 8.370 nan 0.000 0.941 85 G N -0.311 108.496 108.800 0.012 0.000 3.443 85 G HA2 0.595 4.555 3.960 -0.001 0.000 0.252 85 G HA3 0.595 4.555 3.960 -0.001 0.000 0.252 85 G C 0.845 175.743 174.900 -0.003 0.000 1.015 85 G CA 1.134 46.230 45.100 -0.006 0.000 0.891 85 G HN 1.269 nan 8.290 nan 0.000 0.510 86 G N 0.830 109.621 108.800 -0.016 0.000 2.512 86 G HA2 -0.253 3.706 3.960 -0.001 0.000 0.254 86 G HA3 -0.253 3.706 3.960 -0.001 0.000 0.254 86 G C 0.430 175.271 174.900 -0.098 0.000 1.199 86 G CA 0.147 45.201 45.100 -0.076 0.000 0.941 86 G HN 0.268 nan 8.290 nan 0.000 0.569 90 Q N 0.428 120.255 119.800 0.045 0.000 2.444 90 Q HA 0.164 4.504 4.340 -0.001 0.000 0.206 90 Q C 1.237 177.264 176.000 0.045 0.000 0.948 90 Q CA 0.690 56.517 55.803 0.040 0.000 0.946 90 Q CB -0.141 28.616 28.738 0.031 0.000 1.027 90 Q HN 0.448 nan 8.270 nan 0.000 0.513 91 M N 0.374 120.005 119.600 0.052 0.000 2.618 91 M HA 0.140 4.619 4.480 -0.001 0.000 0.240 91 M C 1.938 178.291 176.300 0.087 0.000 1.123 91 M CA 0.568 55.919 55.300 0.086 0.000 1.060 91 M CB -0.019 32.633 32.600 0.088 0.000 1.535 91 M HN 0.308 nan 8.290 nan 0.000 0.507 92 A N 0.356 123.206 122.820 0.050 0.000 1.873 92 A HA -0.184 4.135 4.320 -0.001 0.000 0.218 92 A C 2.306 179.902 177.584 0.020 0.000 1.193 92 A CA 2.414 54.468 52.037 0.027 0.000 0.629 92 A CB -0.781 18.232 19.000 0.021 0.000 0.826 92 A HN 0.434 nan 8.150 nan 0.000 0.447 93 S N -1.452 114.269 115.700 0.035 0.000 2.368 93 S HA -0.147 4.323 4.470 -0.001 0.000 0.224 93 S C 1.885 176.500 174.600 0.026 0.000 1.029 93 S CA 1.437 59.650 58.200 0.022 0.000 0.988 93 S CB -0.556 62.662 63.200 0.030 0.000 0.838 93 S HN 0.867 nan 8.310 nan 0.000 0.462 94 H N 2.053 121.115 119.070 -0.014 0.000 2.289 94 H HA -0.051 4.505 4.556 0.000 0.000 0.296 94 H C 1.818 177.129 175.328 -0.029 0.000 1.091 94 H CA 1.837 57.875 56.048 -0.016 0.000 1.274 94 H CB -0.621 29.137 29.762 -0.007 0.000 1.364 94 H HN 0.273 nan 8.280 nan 0.000 0.490 95 L N -0.299 120.798 121.223 -0.211 0.000 2.043 95 L HA -0.214 4.126 4.340 -0.001 0.000 0.212 95 L C 2.722 179.464 176.870 -0.213 0.000 1.075 95 L CA 1.430 56.123 54.840 -0.245 0.000 0.752 95 L CB -0.530 41.471 42.059 -0.097 0.000 0.891 95 L HN 0.321 nan 8.230 nan 0.000 0.432 96 L N -0.686 120.455 121.223 -0.137 0.000 2.093 96 L HA -0.204 4.136 4.340 -0.001 0.000 0.208 96 L C 2.236 179.028 176.870 -0.131 0.000 1.085 96 L CA 0.921 55.693 54.840 -0.115 0.000 0.755 96 L CB -0.632 41.384 42.059 -0.072 0.000 0.904 96 L HN 0.270 nan 8.230 nan 0.000 0.435 97 D N -0.076 120.241 120.400 -0.140 0.000 2.117 97 D HA -0.160 4.479 4.640 -0.001 0.000 0.197 97 D C 1.965 178.159 176.300 -0.177 0.000 0.987 97 D CA 1.028 54.951 54.000 -0.128 0.000 0.829 97 D CB -0.305 40.444 40.800 -0.085 0.000 0.961 97 D HN 0.208 nan 8.370 nan 0.000 0.460 98 N N 0.084 118.615 118.700 -0.280 0.000 2.166 98 N HA -0.056 4.683 4.740 -0.001 0.000 0.186 98 N C 1.869 177.235 175.510 -0.241 0.000 1.019 98 N CA 0.581 53.466 53.050 -0.275 0.000 0.856 98 N CB -0.210 38.064 38.487 -0.355 0.000 0.993 98 N HN 0.245 nan 8.380 nan 0.000 0.426 99 M N 0.514 119.984 119.600 -0.216 0.000 2.117 99 M HA -0.141 4.338 4.480 -0.001 0.000 0.262 99 M C 2.112 178.306 176.300 -0.177 0.000 1.065 99 M CA 1.343 56.527 55.300 -0.193 0.000 1.114 99 M CB -0.119 32.388 32.600 -0.155 0.000 1.361 99 M HN 0.042 nan 8.290 nan 0.000 0.408 100 K N 0.665 120.976 120.400 -0.148 0.000 2.057 100 K HA -0.143 4.176 4.320 -0.001 0.000 0.207 100 K C 1.879 178.397 176.600 -0.136 0.000 1.049 100 K CA 1.555 57.769 56.287 -0.122 0.000 0.931 100 K CB -0.167 32.277 32.500 -0.094 0.000 0.714 100 K HN 0.274 nan 8.250 nan 0.000 0.440 101 A N 1.347 124.076 122.820 -0.152 0.000 2.024 101 A HA -0.136 4.183 4.320 -0.001 0.000 0.220 101 A C 1.826 179.273 177.584 -0.229 0.000 1.164 101 A CA 1.249 53.188 52.037 -0.164 0.000 0.643 101 A CB -0.327 18.578 19.000 -0.158 0.000 0.806 101 A HN 0.264 nan 8.150 nan 0.000 0.451 102 R N -1.673 118.654 120.500 -0.288 0.000 2.334 102 R HA 0.164 4.504 4.340 -0.001 0.000 0.216 102 R C 1.167 177.315 176.300 -0.254 0.000 0.905 102 R CA 0.752 56.619 56.100 -0.389 0.000 1.064 102 R CB -0.127 29.865 30.300 -0.514 0.000 1.046 102 R HN 0.811 nan 8.270 nan 0.000 0.508 103 G N 0.911 109.605 108.800 -0.178 0.000 2.132 103 G HA2 -0.228 3.731 3.960 -0.001 0.000 0.234 103 G HA3 -0.228 3.731 3.960 -0.001 0.000 0.234 103 G C -0.058 174.778 174.900 -0.106 0.000 0.989 103 G CA 0.033 45.061 45.100 -0.121 0.000 0.676 103 G HN 0.132 nan 8.290 nan 0.000 0.522 104 V N 2.480 122.319 119.914 -0.125 0.000 2.328 104 V HA 0.592 4.712 4.120 -0.001 0.000 0.278 104 V C 1.066 177.104 176.094 -0.093 0.000 1.021 104 V CA 0.072 62.309 62.300 -0.105 0.000 0.838 104 V CB 1.007 32.758 31.823 -0.119 0.000 0.999 104 V HN 0.682 nan 8.190 nan 0.000 0.447 105 T N 3.510 118.020 114.554 -0.074 0.000 2.882 105 T HA 0.305 4.655 4.350 -0.001 0.000 0.287 105 T C -1.573 173.089 174.700 -0.064 0.000 1.014 105 T CA -1.704 60.357 62.100 -0.065 0.000 1.049 105 T CB 1.373 70.210 68.868 -0.052 0.000 1.001 105 T HN 0.366 nan 8.240 nan 0.000 0.525 106 P HA -0.214 nan 4.420 nan 0.000 0.216 106 P C 1.592 178.862 177.300 -0.051 0.000 1.154 106 P CA 1.486 64.553 63.100 -0.054 0.000 0.865 106 P CB -0.096 31.578 31.700 -0.045 0.000 0.789 107 R N -0.642 119.830 120.500 -0.045 0.000 2.237 107 R HA -0.068 4.271 4.340 -0.001 0.000 0.219 107 R C 1.081 177.353 176.300 -0.047 0.000 1.080 107 R CA 1.476 57.550 56.100 -0.042 0.000 0.995 107 R CB -0.940 29.338 30.300 -0.035 0.000 0.875 107 R HN 0.118 nan 8.270 nan 0.000 0.462 108 D N 0.871 121.239 120.400 -0.053 0.000 2.323 108 D HA -0.017 4.623 4.640 -0.001 0.000 0.209 108 D C 0.167 176.426 176.300 -0.067 0.000 0.973 108 D CA 0.305 54.271 54.000 -0.056 0.000 0.874 108 D CB 0.051 40.817 40.800 -0.057 0.000 0.930 108 D HN 0.126 nan 8.370 nan 0.000 0.521 109 L N 1.418 122.597 121.223 -0.074 0.000 2.385 109 L HA 0.119 4.459 4.340 -0.001 0.000 0.281 109 L C 1.315 178.132 176.870 -0.089 0.000 1.106 109 L CA 0.252 55.039 54.840 -0.089 0.000 0.856 109 L CB 0.640 42.644 42.059 -0.092 0.000 1.186 109 L HN -0.252 nan 8.230 nan 0.000 0.453 110 R N 3.912 124.350 120.500 -0.104 0.000 2.167 110 R HA 0.324 4.664 4.340 -0.001 0.000 0.201 110 R C -0.710 175.514 176.300 -0.127 0.000 1.024 110 R CA 0.041 56.081 56.100 -0.101 0.000 1.053 110 R CB 0.393 30.638 30.300 -0.093 0.000 0.987 110 R HN 0.533 nan 8.270 nan 0.000 0.493 111 L N 0.965 122.081 121.223 -0.177 0.000 2.455 111 L HA 0.510 4.850 4.340 -0.001 0.000 0.264 111 L C -1.679 175.031 176.870 -0.265 0.000 0.968 111 L CA -0.656 54.047 54.840 -0.228 0.000 0.827 111 L CB 2.206 44.081 42.059 -0.307 0.000 1.317 111 L HN -0.028 nan 8.230 nan 0.000 0.407 112 I N 5.470 125.901 120.570 -0.231 0.000 2.378 112 I HA 0.478 4.647 4.170 -0.001 0.000 0.291 112 I C -0.761 175.193 176.117 -0.272 0.000 0.992 112 I CA -0.476 60.688 61.300 -0.227 0.000 1.154 112 I CB 1.572 39.494 38.000 -0.130 0.000 1.315 112 I HN 0.469 nan 8.210 nan 0.000 0.448 113 L N 6.696 127.699 121.223 -0.367 0.000 2.319 113 L HA 0.682 5.022 4.340 -0.001 0.000 0.267 113 L C -0.844 175.943 176.870 -0.137 0.000 1.011 113 L CA -0.866 53.727 54.840 -0.412 0.000 0.818 113 L CB 2.072 43.482 42.059 -1.080 0.000 1.316 113 L HN 0.399 nan 8.230 nan 0.000 0.432 114 L N 0.120 121.410 121.223 0.110 0.000 2.431 114 L HA 0.339 4.678 4.340 -0.001 0.000 0.266 114 L C 0.816 177.912 176.870 0.377 0.000 0.978 114 L CA -0.374 54.592 54.840 0.210 0.000 0.822 114 L CB 2.348 44.490 42.059 0.138 0.000 1.310 114 L HN 0.809 nan 8.230 nan 0.000 0.409 115 S N 0.324 116.199 115.700 0.291 0.000 2.345 115 S HA -0.029 4.440 4.470 -0.001 0.000 0.220 115 S C 0.482 175.212 174.600 0.216 0.000 1.031 115 S CA 0.802 59.113 58.200 0.185 0.000 0.996 115 S CB -0.266 62.908 63.200 -0.043 0.000 0.882 115 S HN 0.811 nan 8.310 nan 0.000 0.445 116 H N -1.387 117.699 119.070 0.026 0.000 3.037 116 H HA 0.670 5.225 4.556 -0.001 0.000 0.355 116 H C -1.073 174.304 175.328 0.081 0.000 1.263 116 H CA -0.609 55.450 56.048 0.019 0.000 1.129 116 H CB 1.150 30.895 29.762 -0.027 0.000 1.861 116 H HN 0.204 nan 8.280 nan 0.000 0.546 117 A N 2.255 125.113 122.820 0.062 0.000 3.105 117 A HA 0.181 4.501 4.320 -0.001 0.000 0.272 117 A C -0.232 177.507 177.584 0.258 0.000 1.466 117 A CA -0.332 51.778 52.037 0.122 0.000 1.101 117 A CB -1.324 17.796 19.000 0.200 0.000 1.065 117 A HN 0.693 nan 8.150 nan 0.000 0.643 118 H N -1.245 117.828 119.070 0.004 0.000 2.495 118 H HA 0.408 4.964 4.556 -0.001 0.000 0.350 118 H C 1.573 176.756 175.328 -0.241 0.000 1.202 118 H CA -0.399 55.707 56.048 0.097 0.000 1.322 118 H CB 1.577 31.529 29.762 0.316 0.000 1.544 118 H HN 0.382 nan 8.280 nan 0.000 0.565 119 A N 1.293 124.058 122.820 -0.091 0.000 1.978 119 A HA -0.219 4.101 4.320 -0.001 0.000 0.220 119 A C 1.413 178.909 177.584 -0.147 0.000 1.170 119 A CA 1.974 53.814 52.037 -0.328 0.000 0.636 119 A CB -0.440 18.626 19.000 0.110 0.000 0.810 119 A HN 0.835 nan 8.150 nan 0.000 0.448 120 D N -2.406 118.001 120.400 0.013 0.000 2.340 120 D HA -0.007 4.632 4.640 -0.001 0.000 0.220 120 D C 1.032 176.898 176.300 -0.722 0.000 1.039 120 D CA 0.722 54.646 54.000 -0.126 0.000 0.866 120 D CB -0.348 40.572 40.800 0.201 0.000 0.913 120 D HN 0.653 nan 8.370 nan 0.000 0.523 121 H N -0.735 118.266 119.070 -0.114 0.000 3.436 121 H HA 0.465 5.020 4.556 -0.001 0.000 0.244 121 H C 0.929 176.156 175.328 -0.168 0.000 1.009 121 H CA 0.584 56.534 56.048 -0.162 0.000 1.129 121 H CB 0.777 30.384 29.762 -0.259 0.000 1.473 121 H HN 0.247 nan 8.280 nan 0.000 0.510 122 A N 0.928 123.634 122.820 -0.190 0.000 2.431 122 A HA 0.349 4.669 4.320 -0.001 0.000 0.239 122 A C 2.280 179.685 177.584 -0.298 0.000 1.230 122 A CA 0.636 52.560 52.037 -0.189 0.000 0.928 122 A CB -0.282 18.640 19.000 -0.129 0.000 1.006 122 A HN 0.299 nan 8.150 nan 0.000 0.520 123 G N 2.061 110.627 108.800 -0.389 0.000 2.556 123 G HA2 -0.232 3.727 3.960 -0.001 0.000 0.220 123 G HA3 -0.232 3.727 3.960 -0.001 0.000 0.220 123 G C -0.228 174.657 174.900 -0.025 0.000 1.156 123 G CA 1.638 46.565 45.100 -0.288 0.000 0.766 123 G HN 0.530 nan 8.290 nan 0.000 0.583 124 P HA 0.227 nan 4.420 nan 0.000 0.257 124 P C 1.417 178.738 177.300 0.035 0.000 1.325 124 P CA -0.075 63.042 63.100 0.028 0.000 0.850 124 P CB 0.599 32.308 31.700 0.014 0.000 1.324 125 V N 0.742 120.685 119.914 0.049 0.000 2.379 125 V HA -0.190 3.929 4.120 -0.001 0.000 0.245 125 V C 2.728 178.851 176.094 0.049 0.000 1.044 125 V CA 2.183 64.508 62.300 0.042 0.000 1.036 125 V CB -1.351 30.506 31.823 0.057 0.000 0.664 125 V HN 0.134 nan 8.190 nan 0.000 0.453 126 A N -0.124 122.745 122.820 0.082 0.000 1.865 126 A HA -0.306 4.014 4.320 -0.001 0.000 0.217 126 A C 2.286 179.892 177.584 0.036 0.000 1.191 126 A CA 2.200 54.272 52.037 0.059 0.000 0.623 126 A CB -0.574 18.469 19.000 0.072 0.000 0.826 126 A HN 0.626 nan 8.150 nan 0.000 0.444 127 E N -0.251 119.973 120.200 0.040 0.000 2.110 127 E HA -0.156 4.193 4.350 -0.001 0.000 0.193 127 E C 1.929 178.534 176.600 0.008 0.000 0.988 127 E CA 1.041 57.456 56.400 0.024 0.000 0.804 127 E CB -0.226 29.491 29.700 0.028 0.000 0.745 127 E HN 0.621 nan 8.360 nan 0.000 0.458 128 L N 0.637 121.863 121.223 0.004 0.000 2.083 128 L HA -0.192 4.147 4.340 -0.001 0.000 0.209 128 L C 2.616 179.475 176.870 -0.020 0.000 1.083 128 L CA 1.321 56.152 54.840 -0.015 0.000 0.752 128 L CB -0.301 41.743 42.059 -0.025 0.000 0.899 128 L HN 0.070 nan 8.230 nan 0.000 0.433 129 K N -0.179 120.214 120.400 -0.011 0.000 2.057 129 K HA -0.148 4.172 4.320 -0.001 0.000 0.207 129 K C 2.235 178.828 176.600 -0.013 0.000 1.049 129 K CA 1.209 57.487 56.287 -0.015 0.000 0.931 129 K CB -0.129 32.367 32.500 -0.006 0.000 0.714 129 K HN 0.297 nan 8.250 nan 0.000 0.440 130 R N 0.443 120.939 120.500 -0.006 0.000 2.115 130 R HA -0.059 4.280 4.340 -0.001 0.000 0.230 130 R C 2.000 178.293 176.300 -0.011 0.000 1.111 130 R CA 1.048 57.144 56.100 -0.006 0.000 0.976 130 R CB -0.056 30.244 30.300 -0.000 0.000 0.870 130 R HN 0.152 nan 8.270 nan 0.000 0.445 131 R N 0.103 120.594 120.500 -0.014 0.000 2.312 131 R HA 0.051 4.391 4.340 -0.001 0.000 0.205 131 R C 0.529 176.813 176.300 -0.027 0.000 0.904 131 R CA 0.607 56.696 56.100 -0.019 0.000 1.052 131 R CB 0.787 31.077 30.300 -0.017 0.000 1.014 131 R HN 0.205 nan 8.270 nan 0.000 0.503 132 T N -5.497 109.039 114.554 -0.030 0.000 2.804 132 T HA 0.351 4.700 4.350 -0.001 0.000 0.290 132 T C 0.951 175.629 174.700 -0.038 0.000 1.099 132 T CA -0.585 61.492 62.100 -0.039 0.000 1.011 132 T CB 1.746 70.585 68.868 -0.050 0.000 1.291 132 T HN -0.027 nan 8.240 nan 0.000 0.523 133 G N -0.192 108.582 108.800 -0.043 0.000 2.848 133 G HA2 0.423 4.383 3.960 -0.001 0.000 0.208 133 G HA3 0.423 4.383 3.960 -0.001 0.000 0.208 133 G C 0.635 175.506 174.900 -0.048 0.000 1.152 133 G CA 0.102 45.176 45.100 -0.042 0.000 0.789 133 G HN 1.175 nan 8.290 nan 0.000 0.531 134 A N 0.409 123.196 122.820 -0.055 0.000 2.440 134 A HA 0.580 4.899 4.320 -0.001 0.000 0.251 134 A C 0.337 177.885 177.584 -0.060 0.000 1.089 134 A CA -0.075 51.921 52.037 -0.069 0.000 0.779 134 A CB 0.531 19.484 19.000 -0.078 0.000 1.022 134 A HN 0.310 nan 8.150 nan 0.000 0.492 135 K N 1.191 121.549 120.400 -0.070 0.000 2.208 135 K HA 0.590 4.909 4.320 -0.001 0.000 0.247 135 K C -1.143 175.413 176.600 -0.073 0.000 0.953 135 K CA -0.737 55.515 56.287 -0.058 0.000 0.837 135 K CB 2.180 34.650 32.500 -0.049 0.000 1.131 135 K HN 0.409 nan 8.250 nan 0.000 0.431 136 V N 1.701 121.585 119.914 -0.049 0.000 2.427 136 V HA 0.483 4.603 4.120 -0.001 0.000 0.286 136 V C -0.372 175.705 176.094 -0.029 0.000 1.034 136 V CA -0.723 61.548 62.300 -0.048 0.000 0.893 136 V CB 1.338 33.154 31.823 -0.013 0.000 0.982 136 V HN 0.895 nan 8.190 nan 0.000 0.452 137 A N 3.997 126.794 122.820 -0.038 0.000 2.318 137 A HA 0.990 5.309 4.320 -0.001 0.000 0.324 137 A C -0.180 177.472 177.584 0.114 0.000 1.170 137 A CA -0.088 51.968 52.037 0.032 0.000 0.810 137 A CB 1.423 20.435 19.000 0.020 0.000 1.198 137 A HN 1.482 nan 8.150 nan 0.000 0.484 138 A N 2.371 125.281 122.820 0.149 0.000 2.609 138 A HA 0.698 5.017 4.320 -0.001 0.000 0.291 138 A C -0.494 177.173 177.584 0.139 0.000 1.096 138 A CA -0.698 51.445 52.037 0.177 0.000 0.684 138 A CB 0.784 19.851 19.000 0.111 0.000 1.282 138 A HN 1.327 nan 8.150 nan 0.000 0.412 139 N N 0.622 119.364 118.700 0.070 0.000 2.399 139 N HA 0.419 5.159 4.740 -0.001 0.000 0.250 139 N C 1.075 176.573 175.510 -0.019 0.000 1.272 139 N CA 0.237 53.282 53.050 -0.008 0.000 0.928 139 N CB 0.589 38.850 38.487 -0.377 0.000 1.158 139 N HN 0.918 nan 8.380 nan 0.000 0.463 140 A N 0.197 123.016 122.820 -0.001 0.000 1.902 140 A HA -0.185 4.135 4.320 -0.001 0.000 0.217 140 A C 1.892 179.455 177.584 -0.035 0.000 1.181 140 A CA 1.237 53.274 52.037 0.001 0.000 0.623 140 A CB -0.686 18.326 19.000 0.020 0.000 0.818 140 A HN 0.762 nan 8.150 nan 0.000 0.443 141 E N 0.165 120.315 120.200 -0.084 0.000 2.038 141 E HA -0.133 4.217 4.350 -0.001 0.000 0.195 141 E C 2.392 178.959 176.600 -0.055 0.000 1.000 141 E CA 1.516 57.862 56.400 -0.091 0.000 0.803 141 E CB -0.555 29.057 29.700 -0.146 0.000 0.750 141 E HN 0.553 nan 8.360 nan 0.000 0.448 142 S N 0.805 116.469 115.700 -0.060 0.000 2.382 142 S HA -0.128 4.342 4.470 -0.001 0.000 0.228 142 S C 2.062 176.683 174.600 0.035 0.000 1.027 142 S CA 1.028 59.230 58.200 0.004 0.000 0.991 142 S CB -0.173 63.035 63.200 0.014 0.000 0.823 142 S HN 0.404 nan 8.310 nan 0.000 0.469 143 A N 1.428 124.262 122.820 0.022 0.000 1.902 143 A HA -0.093 4.226 4.320 -0.001 0.000 0.217 143 A C 2.460 180.056 177.584 0.021 0.000 1.181 143 A CA 1.879 53.934 52.037 0.030 0.000 0.623 143 A CB -1.076 17.940 19.000 0.026 0.000 0.818 143 A HN 0.559 nan 8.150 nan 0.000 0.443 144 V N -2.233 117.684 119.914 0.006 0.000 2.453 144 V HA -0.133 3.987 4.120 -0.001 0.000 0.247 144 V C 2.260 178.357 176.094 0.004 0.000 1.048 144 V CA 1.936 64.234 62.300 -0.003 0.000 1.049 144 V CB -0.914 30.898 31.823 -0.018 0.000 0.672 144 V HN 0.326 nan 8.190 nan 0.000 0.457 145 L N -0.099 121.138 121.223 0.023 0.000 2.093 145 L HA 0.020 4.360 4.340 -0.001 0.000 0.208 145 L C 2.279 179.192 176.870 0.071 0.000 1.085 145 L CA 2.231 57.105 54.840 0.056 0.000 0.755 145 L CB -0.783 41.336 42.059 0.099 0.000 0.904 145 L HN 0.429 nan 8.230 nan 0.000 0.435 146 L N -0.187 121.094 121.223 0.096 0.000 2.056 146 L HA -0.053 4.286 4.340 -0.001 0.000 0.207 146 L C 2.461 179.334 176.870 0.005 0.000 1.078 146 L CA 1.965 56.876 54.840 0.117 0.000 0.749 146 L CB -0.929 41.210 42.059 0.134 0.000 0.901 146 L HN 0.256 nan 8.230 nan 0.000 0.433 147 A N 0.311 123.131 122.820 -0.001 0.000 2.019 147 A HA -0.187 4.133 4.320 -0.001 0.000 0.219 147 A C 2.154 179.704 177.584 -0.058 0.000 1.164 147 A CA 1.570 53.593 52.037 -0.024 0.000 0.644 147 A CB -0.638 18.355 19.000 -0.012 0.000 0.805 147 A HN 0.674 nan 8.150 nan 0.000 0.449 148 R N -1.345 119.112 120.500 -0.071 0.000 2.466 148 R HA 0.386 4.725 4.340 -0.001 0.000 0.279 148 R C 0.880 177.075 176.300 -0.175 0.000 0.976 148 R CA 0.483 56.528 56.100 -0.092 0.000 1.081 148 R CB -0.725 29.541 30.300 -0.057 0.000 1.215 148 R HN 0.599 nan 8.270 nan 0.000 0.546 149 G N 0.662 109.276 108.800 -0.309 0.000 2.283 149 G HA2 -0.245 3.715 3.960 -0.001 0.000 0.280 149 G HA3 -0.245 3.715 3.960 -0.001 0.000 0.280 149 G C 0.883 175.340 174.900 -0.738 0.000 1.029 149 G CA 0.346 45.021 45.100 -0.709 0.000 0.840 149 G HN 1.024 nan 8.290 nan 0.000 0.505 150 G N -1.748 106.873 108.800 -0.298 0.000 2.168 150 G HA2 0.013 3.973 3.960 -0.001 0.000 0.263 150 G HA3 0.013 3.973 3.960 -0.001 0.000 0.263 150 G C 1.000 175.920 174.900 0.033 0.000 0.977 150 G CA 1.494 46.628 45.100 0.057 0.000 0.659 150 G HN 2.439 nan 8.290 nan 0.000 0.533 151 S N -0.435 115.238 115.700 -0.044 0.000 2.608 151 S HA 0.434 4.904 4.470 -0.001 0.000 0.261 151 S C 0.557 175.156 174.600 -0.002 0.000 1.314 151 S CA 0.876 59.064 58.200 -0.020 0.000 0.992 151 S CB 1.368 64.542 63.200 -0.043 0.000 0.935 151 S HN 1.481 nan 8.310 nan 0.000 0.564 152 D N -0.139 120.259 120.400 -0.002 0.000 2.686 152 D HA -0.209 4.431 4.640 -0.001 0.000 0.235 152 D C -0.545 175.746 176.300 -0.014 0.000 1.160 152 D CA 1.148 55.139 54.000 -0.014 0.000 0.645 152 D CB -1.779 39.005 40.800 -0.027 0.000 1.039 152 D HN 0.807 nan 8.370 nan 0.000 0.423 153 D N -0.704 119.708 120.400 0.020 0.000 2.399 153 D HA 0.094 4.734 4.640 -0.001 0.000 0.241 153 D C 1.889 178.132 176.300 -0.094 0.000 1.133 153 D CA -0.318 53.702 54.000 0.033 0.000 0.890 153 D CB 0.530 41.411 40.800 0.135 0.000 1.201 153 D HN 0.223 nan 8.370 nan 0.000 0.432 154 L N 2.405 123.508 121.223 -0.201 0.000 2.187 154 L HA -0.175 4.164 4.340 -0.001 0.000 0.213 154 L C 1.392 177.865 176.870 -0.661 0.000 1.100 154 L CA 1.031 55.602 54.840 -0.449 0.000 0.765 154 L CB -0.456 41.244 42.059 -0.600 0.000 0.904 154 L HN 0.634 nan 8.230 nan 0.000 0.437 155 H N -2.932 115.899 119.070 -0.399 0.000 2.926 155 H HA 0.138 4.693 4.556 -0.000 0.000 0.249 155 H C 1.081 176.118 175.328 -0.484 0.000 0.963 155 H CA 0.329 56.013 56.048 -0.608 0.000 1.158 155 H CB 0.544 29.589 29.762 -1.195 0.000 1.445 155 H HN 0.212 nan 8.280 nan 0.000 0.452 156 F N 1.262 121.247 119.950 0.058 0.000 2.661 156 F HA 0.398 4.924 4.527 -0.000 0.000 0.306 156 F C 1.538 177.331 175.800 -0.011 0.000 1.094 156 F CA 0.235 58.248 58.000 0.023 0.000 1.254 156 F CB 0.287 39.274 39.000 -0.022 0.000 1.040 156 F HN 0.147 nan 8.300 nan 0.000 0.562 161 G N 1.164 109.982 108.800 0.030 0.000 2.443 161 G HA2 -0.036 3.924 3.960 -0.001 0.000 0.219 161 G HA3 -0.036 3.924 3.960 -0.001 0.000 0.219 161 G C 1.086 175.933 174.900 -0.088 0.000 1.131 161 G CA 0.532 45.627 45.100 -0.009 0.000 0.775 161 G HN 0.434 nan 8.290 nan 0.000 0.547 162 I N 0.109 120.611 120.570 -0.113 0.000 2.954 162 I HA 0.363 4.532 4.170 -0.001 0.000 0.312 162 I C -0.039 176.095 176.117 0.028 0.000 1.391 162 I CA -0.852 60.331 61.300 -0.194 0.000 0.906 162 I CB 0.612 38.313 38.000 -0.497 0.000 2.079 162 I HN -0.089 nan 8.210 nan 0.000 0.618 163 T N -0.129 114.460 114.554 0.059 0.000 2.913 163 T HA 0.691 5.040 4.350 -0.001 0.000 0.287 163 T C -0.416 174.383 174.700 0.166 0.000 1.008 163 T CA -0.219 61.916 62.100 0.058 0.000 1.067 163 T CB 1.611 70.475 68.868 -0.006 0.000 0.996 163 T HN 0.554 nan 8.240 nan 0.000 0.513 164 Y N -1.742 118.583 120.300 0.040 0.000 2.705 164 Y HA 0.712 5.262 4.550 -0.001 0.000 0.332 164 Y C -3.337 172.586 175.900 0.040 0.000 1.221 164 Y CA -3.239 54.891 58.100 0.050 0.000 1.059 164 Y CB -0.209 38.291 38.460 0.066 0.000 1.298 164 Y HN 0.424 nan 8.280 nan 0.000 0.459 165 P HA 0.171 nan 4.420 nan 0.000 0.266 165 P C -2.460 174.812 177.300 -0.047 0.000 1.215 165 P CA -0.430 62.691 63.100 0.034 0.000 0.763 165 P CB 0.365 32.127 31.700 0.104 0.000 0.806 169 N N 0.242 118.952 118.700 0.018 0.000 2.473 169 N HA 0.599 5.338 4.740 -0.001 0.000 0.291 169 N C -0.056 175.465 175.510 0.018 0.000 1.083 169 N CA -0.070 52.988 53.050 0.014 0.000 0.951 169 N CB 1.855 40.346 38.487 0.007 0.000 1.164 169 N HN 1.003 nan 8.380 nan 0.000 0.480 170 A N 0.849 123.682 122.820 0.021 0.000 2.363 170 A HA 0.166 4.485 4.320 -0.001 0.000 0.270 170 A C 0.271 177.864 177.584 0.015 0.000 1.121 170 A CA -0.414 51.636 52.037 0.022 0.000 0.800 170 A CB 0.346 19.366 19.000 0.034 0.000 1.052 170 A HN 0.767 nan 8.150 nan 0.000 0.493 171 D N 0.282 120.687 120.400 0.008 0.000 2.327 171 D HA 0.053 4.692 4.640 -0.001 0.000 0.205 171 D C 0.662 176.968 176.300 0.011 0.000 0.989 171 D CA 0.840 54.842 54.000 0.003 0.000 0.873 171 D CB 0.431 41.226 40.800 -0.009 0.000 0.955 171 D HN 0.622 nan 8.370 nan 0.000 0.515 172 R N 0.656 121.169 120.500 0.021 0.000 2.604 172 R HA 0.332 4.672 4.340 -0.001 0.000 0.281 172 R C -1.744 174.592 176.300 0.060 0.000 1.020 172 R CA -0.536 55.585 56.100 0.035 0.000 0.899 172 R CB 1.733 32.052 30.300 0.031 0.000 1.205 172 R HN -0.247 nan 8.270 nan 0.000 0.450 173 I N 5.822 126.432 120.570 0.067 0.000 2.339 173 I HA 0.253 4.423 4.170 -0.001 0.000 0.290 173 I C 0.239 176.426 176.117 0.116 0.000 0.994 173 I CA -0.688 60.665 61.300 0.088 0.000 1.191 173 I CB 1.487 39.528 38.000 0.068 0.000 1.343 173 I HN 0.479 nan 8.210 nan 0.000 0.458 174 V N 5.121 125.138 119.914 0.171 0.000 2.612 174 V HA 0.628 4.747 4.120 -0.001 0.000 0.301 174 V C 0.120 176.367 176.094 0.254 0.000 1.046 174 V CA -0.826 61.597 62.300 0.205 0.000 0.946 174 V CB 2.071 34.068 31.823 0.290 0.000 1.003 174 V HN 0.548 nan 8.190 nan 0.000 0.459 175 M N 1.951 121.627 119.600 0.126 0.000 2.494 175 M HA 0.458 4.937 4.480 -0.001 0.000 0.300 175 M C -0.238 175.827 176.300 -0.392 0.000 1.189 175 M CA -0.449 54.843 55.300 -0.013 0.000 0.982 175 M CB 1.056 33.617 32.600 -0.065 0.000 1.534 175 M HN 0.913 nan 8.290 nan 0.000 0.488 176 D N 0.373 120.153 120.400 -1.032 0.000 2.425 176 D HA 0.323 4.962 4.640 -0.001 0.000 0.247 176 D C 1.111 177.062 176.300 -0.582 0.000 1.147 176 D CA 1.685 54.869 54.000 -1.361 0.000 0.879 176 D CB 0.511 40.491 40.800 -1.368 0.000 1.179 176 D HN 0.804 nan 8.370 nan 0.000 0.456 177 G N 3.178 111.690 108.800 -0.479 0.000 2.184 177 G HA2 -0.310 3.650 3.960 -0.001 0.000 0.264 177 G HA3 -0.310 3.650 3.960 -0.001 0.000 0.264 177 G C 0.412 175.190 174.900 -0.202 0.000 0.975 177 G CA 0.523 45.424 45.100 -0.331 0.000 0.642 177 G HN 0.650 nan 8.290 nan 0.000 0.536 178 E N 0.282 120.389 120.200 -0.155 0.000 2.366 178 E HA 0.488 4.838 4.350 -0.001 0.000 0.266 178 E C 0.855 177.488 176.600 0.056 0.000 1.051 178 E CA -0.155 56.225 56.400 -0.033 0.000 0.884 178 E CB 1.113 30.817 29.700 0.007 0.000 1.006 178 E HN 0.829 nan 8.360 nan 0.000 0.417 179 V N 2.107 122.076 119.914 0.092 0.000 2.713 179 V HA 0.645 4.765 4.120 -0.001 0.000 0.307 179 V C -0.246 175.959 176.094 0.185 0.000 1.052 179 V CA -0.688 61.712 62.300 0.167 0.000 0.967 179 V CB 1.254 33.150 31.823 0.123 0.000 1.019 179 V HN 0.602 nan 8.190 nan 0.000 0.459 180 I N 2.428 123.146 120.570 0.246 0.000 2.533 180 I HA 0.501 4.671 4.170 -0.001 0.000 0.290 180 I C -0.359 175.880 176.117 0.205 0.000 1.056 180 I CA -0.294 61.110 61.300 0.174 0.000 1.057 180 I CB 2.522 40.586 38.000 0.106 0.000 1.240 180 I HN 0.717 nan 8.210 nan 0.000 0.423 181 T N 5.349 119.982 114.554 0.130 0.000 2.779 181 T HA 0.578 4.928 4.350 -0.001 0.000 0.280 181 T C -0.468 174.284 174.700 0.086 0.000 0.987 181 T CA -0.527 61.646 62.100 0.122 0.000 0.966 181 T CB 1.876 70.788 68.868 0.074 0.000 0.933 181 T HN 0.194 nan 8.240 nan 0.000 0.442 182 V N 2.346 122.327 119.914 0.111 0.000 2.525 182 V HA 0.638 4.757 4.120 -0.001 0.000 0.299 182 V C 0.888 177.002 176.094 0.034 0.000 1.034 182 V CA -0.505 61.827 62.300 0.053 0.000 0.863 182 V CB 1.347 33.187 31.823 0.028 0.000 0.999 182 V HN 1.192 nan 8.190 nan 0.000 0.423 183 G N 3.647 112.449 108.800 0.003 0.000 2.305 183 G HA2 0.020 3.980 3.960 -0.001 0.000 0.287 183 G HA3 0.020 3.980 3.960 -0.001 0.000 0.287 183 G C 1.244 176.129 174.900 -0.025 0.000 1.036 183 G CA 0.857 45.947 45.100 -0.017 0.000 0.887 183 G HN 2.379 nan 8.290 nan 0.000 0.505 184 G N -1.488 107.307 108.800 -0.008 0.000 2.196 184 G HA2 -0.322 3.638 3.960 -0.001 0.000 0.268 184 G HA3 -0.322 3.638 3.960 -0.001 0.000 0.268 184 G C 0.509 175.395 174.900 -0.023 0.000 0.975 184 G CA 0.618 45.711 45.100 -0.011 0.000 0.648 184 G HN 1.337 nan 8.290 nan 0.000 0.538 185 I N 1.175 121.724 120.570 -0.034 0.000 2.371 185 I HA 0.348 4.518 4.170 -0.001 0.000 0.290 185 I C 0.443 176.512 176.117 -0.080 0.000 1.028 185 I CA -0.710 60.532 61.300 -0.096 0.000 1.345 185 I CB 1.543 39.446 38.000 -0.162 0.000 1.407 185 I HN -0.145 nan 8.210 nan 0.000 0.501 186 V N 7.454 127.306 119.914 -0.103 0.000 2.370 186 V HA 0.314 4.433 4.120 -0.001 0.000 0.279 186 V C -0.312 175.767 176.094 -0.025 0.000 1.029 186 V CA -0.426 61.882 62.300 0.014 0.000 0.870 186 V CB 0.820 32.675 31.823 0.054 0.000 0.984 186 V HN 0.349 nan 8.190 nan 0.000 0.451 187 F N 2.186 122.235 119.950 0.165 0.000 2.420 187 F HA 0.556 5.082 4.527 -0.001 0.000 0.342 187 F C 0.804 176.856 175.800 0.420 0.000 1.113 187 F CA -0.353 57.829 58.000 0.304 0.000 1.059 187 F CB 1.822 40.878 39.000 0.094 0.000 1.128 187 F HN 0.332 nan 8.300 nan 0.000 0.475 188 T N 2.785 117.708 114.554 0.614 0.000 2.779 188 T HA 0.635 4.984 4.350 -0.001 0.000 0.280 188 T C -0.189 174.581 174.700 0.117 0.000 0.987 188 T CA -0.659 61.616 62.100 0.292 0.000 0.966 188 T CB 1.328 70.245 68.868 0.082 0.000 0.933 188 T HN 0.697 nan 8.240 nan 0.000 0.442 189 A N 3.583 126.244 122.820 -0.266 0.000 2.366 189 A HA 0.470 4.790 4.320 -0.001 0.000 0.272 189 A C -0.159 177.097 177.584 -0.547 0.000 1.135 189 A CA -0.432 51.160 52.037 -0.741 0.000 0.804 189 A CB 0.075 18.714 19.000 -0.601 0.000 1.064 189 A HN 0.960 nan 8.150 nan 0.000 0.499 190 H N 3.345 122.273 119.070 -0.237 0.000 2.991 190 H HA 0.281 4.837 4.556 -0.001 0.000 0.304 190 H C -0.803 174.553 175.328 0.046 0.000 1.040 190 H CA -0.627 55.369 56.048 -0.087 0.000 1.410 190 H CB 0.534 30.267 29.762 -0.049 0.000 1.529 190 H HN 0.540 nan 8.280 nan 0.000 0.509 194 A N 0.609 123.363 122.820 -0.110 0.000 2.567 194 A HA 0.620 4.940 4.320 -0.001 0.000 0.240 194 A C 1.137 178.559 177.584 -0.271 0.000 1.053 194 A CA 1.489 53.461 52.037 -0.108 0.000 0.755 194 A CB -0.217 18.791 19.000 0.012 0.000 0.978 194 A HN 1.461 nan 8.150 nan 0.000 0.507 195 G N 0.669 109.312 108.800 -0.262 0.000 4.432 195 G HA2 -0.089 3.871 3.960 -0.001 0.000 0.158 195 G HA3 -0.089 3.871 3.960 -0.001 0.000 0.158 195 G C 0.985 175.773 174.900 -0.186 0.000 1.637 195 G CA 0.834 45.520 45.100 -0.689 0.000 0.900 195 G HN 0.916 nan 8.290 nan 0.000 0.292 196 H N 1.876 120.777 119.070 -0.282 0.000 2.319 196 H HA 0.076 4.631 4.556 -0.001 0.000 0.297 196 H C 1.537 176.996 175.328 0.218 0.000 1.097 196 H CA 2.937 59.055 56.048 0.116 0.000 1.285 196 H CB -0.062 29.632 29.762 -0.113 0.000 1.368 196 H HN 0.646 nan 8.280 nan 0.000 0.495 197 T N -4.560 110.023 114.554 0.048 0.000 2.916 197 T HA 0.300 4.649 4.350 -0.001 0.000 0.292 197 T C -2.080 172.650 174.700 0.050 0.000 1.055 197 T CA -1.892 60.236 62.100 0.048 0.000 1.009 197 T CB 2.216 71.061 68.868 -0.038 0.000 1.118 197 T HN -0.158 nan 8.240 nan 0.000 0.497 198 P HA 0.050 nan 4.420 nan 0.000 0.216 198 P C 1.404 178.628 177.300 -0.128 0.000 1.150 198 P CA 1.243 64.285 63.100 -0.096 0.000 0.843 198 P CB -0.222 31.326 31.700 -0.252 0.000 0.787 199 G N -1.468 107.251 108.800 -0.134 0.000 3.233 199 G HA2 0.023 3.983 3.960 -0.001 0.000 0.227 199 G HA3 0.023 3.983 3.960 -0.001 0.000 0.227 199 G C 0.136 174.919 174.900 -0.194 0.000 1.175 199 G CA -0.055 44.913 45.100 -0.219 0.000 0.781 199 G HN 0.128 nan 8.290 nan 0.000 0.542 200 S N 0.850 116.480 115.700 -0.117 0.000 2.593 200 S HA 0.280 4.750 4.470 -0.001 0.000 0.300 200 S C 0.266 174.781 174.600 -0.142 0.000 1.267 200 S CA 0.475 58.623 58.200 -0.088 0.000 1.065 200 S CB 0.675 63.818 63.200 -0.095 0.000 0.807 200 S HN 0.272 nan 8.310 nan 0.000 0.499 201 T N 2.408 116.900 114.554 -0.103 0.000 2.886 201 T HA 0.624 4.973 4.350 -0.001 0.000 0.292 201 T C -0.382 174.245 174.700 -0.122 0.000 1.012 201 T CA -0.579 61.429 62.100 -0.154 0.000 0.982 201 T CB 1.710 70.416 68.868 -0.270 0.000 1.018 201 T HN 0.667 nan 8.240 nan 0.000 0.451 202 A N 2.303 125.068 122.820 -0.091 0.000 2.290 202 A HA 0.690 5.010 4.320 -0.001 0.000 0.310 202 A C -1.256 176.371 177.584 0.072 0.000 1.202 202 A CA -0.681 51.364 52.037 0.014 0.000 0.837 202 A CB 0.337 19.353 19.000 0.026 0.000 1.139 202 A HN 0.848 nan 8.150 nan 0.000 0.509 203 W N 1.276 122.811 121.300 0.390 0.000 2.520 203 W HA 0.550 5.209 4.660 -0.001 0.000 0.323 203 W C 0.292 177.198 176.519 0.644 0.000 1.062 203 W CA -0.079 57.600 57.345 0.557 0.000 1.215 203 W CB 2.324 32.136 29.460 0.588 0.000 1.340 203 W HN 0.778 nan 8.180 nan 0.000 0.516 204 T N 0.299 115.383 114.554 0.885 0.000 2.876 204 T HA 0.789 5.139 4.350 -0.001 0.000 0.289 204 T C -1.189 173.902 174.700 0.652 0.000 1.014 204 T CA -0.743 61.702 62.100 0.574 0.000 0.986 204 T CB 1.133 70.214 68.868 0.355 0.000 1.021 204 T HN 0.590 nan 8.240 nan 0.000 0.458 205 W N 0.105 121.460 121.300 0.092 0.000 3.074 205 W HA 0.683 5.342 4.660 -0.001 0.000 0.332 205 W C -1.691 174.787 176.519 -0.068 0.000 1.253 205 W CA -1.168 56.111 57.345 -0.109 0.000 1.180 205 W CB 0.741 29.898 29.460 -0.505 0.000 1.445 205 W HN 0.605 nan 8.180 nan 0.000 0.573 206 T N 2.692 117.270 114.554 0.040 0.000 2.772 206 T HA 0.211 4.561 4.350 -0.001 0.000 0.288 206 T C -0.937 173.800 174.700 0.061 0.000 0.994 206 T CA -0.162 61.925 62.100 -0.022 0.000 0.951 206 T CB 0.990 69.860 68.868 0.004 0.000 0.933 206 T HN 0.442 nan 8.240 nan 0.000 0.447 207 D N 1.599 122.024 120.400 0.041 0.000 2.567 207 D HA 0.607 5.247 4.640 -0.001 0.000 0.275 207 D C 0.143 176.494 176.300 0.086 0.000 1.195 207 D CA -0.238 53.850 54.000 0.147 0.000 1.087 207 D CB 1.625 42.533 40.800 0.179 0.000 1.165 207 D HN 0.560 nan 8.370 nan 0.000 0.609 208 T N -1.917 112.700 114.554 0.104 0.000 2.916 208 T HA 0.780 5.129 4.350 -0.001 0.000 0.292 208 T C -0.480 174.213 174.700 -0.010 0.000 1.055 208 T CA -0.951 61.175 62.100 0.042 0.000 1.009 208 T CB 2.209 71.115 68.868 0.062 0.000 1.118 208 T HN 0.420 nan 8.240 nan 0.000 0.497 209 R N 0.906 121.394 120.500 -0.020 0.000 2.536 209 R HA 0.364 4.703 4.340 -0.001 0.000 0.269 209 R C -0.769 175.514 176.300 -0.028 0.000 1.113 209 R CA -0.510 55.566 56.100 -0.040 0.000 0.948 209 R CB 0.792 31.064 30.300 -0.046 0.000 1.237 209 R HN 0.809 nan 8.270 nan 0.000 0.441 210 N N 2.463 121.144 118.700 -0.031 0.000 2.708 210 N HA -0.234 4.506 4.740 -0.001 0.000 0.251 210 N C 0.598 176.101 175.510 -0.012 0.000 1.017 210 N CA 1.842 54.880 53.050 -0.021 0.000 0.742 210 N CB -0.904 37.570 38.487 -0.021 0.000 0.943 210 N HN 1.086 nan 8.380 nan 0.000 0.539 211 G N -1.914 106.882 108.800 -0.007 0.000 2.189 211 G HA2 -0.372 3.587 3.960 -0.001 0.000 0.267 211 G HA3 -0.372 3.587 3.960 -0.001 0.000 0.267 211 G C 0.098 175.000 174.900 0.004 0.000 0.975 211 G CA 1.029 46.130 45.100 0.003 0.000 0.644 211 G HN 0.413 nan 8.290 nan 0.000 0.537 212 K N 0.840 121.239 120.400 -0.002 0.000 2.123 212 K HA 0.556 4.875 4.320 -0.001 0.000 0.259 212 K C -2.520 174.080 176.600 0.000 0.000 0.960 212 K CA -2.540 53.746 56.287 -0.002 0.000 0.872 212 K CB 1.227 33.722 32.500 -0.009 0.000 1.079 212 K HN 0.037 nan 8.250 nan 0.000 0.440 213 P HA 0.077 nan 4.420 nan 0.000 0.268 213 P C -0.610 176.681 177.300 -0.016 0.000 1.204 213 P CA -0.279 62.821 63.100 -0.000 0.000 0.768 213 P CB 0.455 32.155 31.700 0.000 0.000 0.842 214 V N 5.109 125.007 119.914 -0.028 0.000 2.357 214 V HA 0.286 4.406 4.120 -0.001 0.000 0.281 214 V C 0.561 176.592 176.094 -0.105 0.000 1.015 214 V CA -0.617 61.650 62.300 -0.056 0.000 0.827 214 V CB 0.936 32.726 31.823 -0.056 0.000 1.018 214 V HN 0.406 nan 8.190 nan 0.000 0.432 215 R N 4.828 125.268 120.500 -0.100 0.000 2.309 215 R HA 0.446 4.785 4.340 -0.001 0.000 0.331 215 R C -0.479 175.692 176.300 -0.215 0.000 1.116 215 R CA 0.030 56.048 56.100 -0.136 0.000 0.970 215 R CB 0.350 30.605 30.300 -0.074 0.000 1.024 215 R HN 0.601 nan 8.270 nan 0.000 0.472 216 I N 2.054 122.371 120.570 -0.423 0.000 2.396 216 I HA 0.295 4.464 4.170 -0.001 0.000 0.292 216 I C 0.285 176.100 176.117 -0.504 0.000 0.999 216 I CA -0.331 60.615 61.300 -0.589 0.000 1.310 216 I CB 1.636 38.953 38.000 -1.139 0.000 1.404 216 I HN 0.554 nan 8.210 nan 0.000 0.496 217 A N 6.278 128.938 122.820 -0.266 0.000 2.332 217 A HA 0.421 4.740 4.320 -0.001 0.000 0.300 217 A C -1.307 176.315 177.584 0.062 0.000 1.153 217 A CA -0.363 51.629 52.037 -0.074 0.000 0.764 217 A CB 0.527 19.494 19.000 -0.055 0.000 1.174 217 A HN 0.577 nan 8.150 nan 0.000 0.467 218 Y N 3.045 123.395 120.300 0.084 0.000 2.595 218 Y HA 0.576 5.125 4.550 -0.001 0.000 0.336 218 Y C 0.170 176.176 175.900 0.177 0.000 0.996 218 Y CA -1.286 56.920 58.100 0.177 0.000 1.260 218 Y CB 0.401 39.124 38.460 0.439 0.000 1.108 218 Y HN 0.822 nan 8.280 nan 0.000 0.509 219 A N 4.580 127.334 122.820 -0.111 0.000 2.324 219 A HA 0.454 4.774 4.320 -0.001 0.000 0.330 219 A C -0.505 176.927 177.584 -0.254 0.000 1.165 219 A CA -0.748 51.215 52.037 -0.124 0.000 0.813 219 A CB 0.563 19.578 19.000 0.024 0.000 1.197 219 A HN 0.680 nan 8.150 nan 0.000 0.484 220 D N 0.799 121.088 120.400 -0.185 0.000 2.358 220 D HA 0.275 4.915 4.640 -0.001 0.000 0.244 220 D C 0.729 176.960 176.300 -0.116 0.000 1.163 220 D CA 0.427 54.293 54.000 -0.223 0.000 0.945 220 D CB 1.079 41.772 40.800 -0.178 0.000 1.152 220 D HN 0.461 nan 8.370 nan 0.000 0.451 221 S N 0.511 116.046 115.700 -0.276 0.000 2.558 221 S HA 0.201 4.670 4.470 -0.001 0.000 0.288 221 S C 0.051 174.559 174.600 -0.153 0.000 1.318 221 S CA -0.234 57.829 58.200 -0.229 0.000 1.056 221 S CB -0.058 62.715 63.200 -0.711 0.000 0.853 221 S HN 0.334 nan 8.310 nan 0.000 0.505 226 A N 1.651 124.453 122.820 -0.030 0.000 3.159 226 A HA 0.675 4.995 4.320 -0.001 0.000 0.330 226 A C -2.893 174.280 177.584 -0.684 0.000 1.032 226 A CA -1.472 50.229 52.037 -0.559 0.000 0.841 226 A CB 0.223 19.015 19.000 -0.347 0.000 1.093 226 A HN 0.558 nan 8.150 nan 0.000 0.478 227 P HA 0.252 nan 4.420 nan 0.000 0.274 227 P C 0.961 178.299 177.300 0.064 0.000 1.291 227 P CA 1.413 64.459 63.100 -0.090 0.000 0.815 227 P CB 0.490 32.281 31.700 0.151 0.000 0.897 228 G N 2.639 111.483 108.800 0.074 0.000 2.153 228 G HA2 -0.257 3.703 3.960 -0.001 0.000 0.252 228 G HA3 -0.257 3.703 3.960 -0.001 0.000 0.252 228 G C -0.202 174.838 174.900 0.234 0.000 0.994 228 G CA -0.287 44.918 45.100 0.174 0.000 0.698 228 G HN 0.387 nan 8.290 nan 0.000 0.521 229 Y N 0.318 120.561 120.300 -0.096 0.000 2.309 229 Y HA 0.459 5.009 4.550 -0.001 0.000 0.327 229 Y C 0.950 176.796 175.900 -0.089 0.000 1.172 229 Y CA -1.593 56.388 58.100 -0.198 0.000 1.280 229 Y CB 0.818 39.039 38.460 -0.399 0.000 1.234 229 Y HN 0.341 nan 8.280 nan 0.000 0.512 230 Q N 3.424 123.304 119.800 0.133 0.000 2.281 230 Q HA 0.164 4.503 4.340 -0.001 0.000 0.267 230 Q C -0.016 176.028 176.000 0.073 0.000 1.053 230 Q CA 0.036 55.884 55.803 0.074 0.000 0.905 230 Q CB 0.435 29.212 28.738 0.065 0.000 1.195 230 Q HN 0.877 nan 8.270 nan 0.000 0.398 231 L N 2.624 123.846 121.223 -0.002 0.000 2.200 231 L HA 0.048 4.388 4.340 -0.001 0.000 0.200 231 L C 0.552 177.422 176.870 0.001 0.000 1.072 231 L CA 0.552 55.375 54.840 -0.028 0.000 0.787 231 L CB 0.027 41.965 42.059 -0.202 0.000 0.957 231 L HN 0.626 nan 8.230 nan 0.000 0.459 232 Q N 0.296 120.088 119.800 -0.014 0.000 2.256 232 Q HA 0.378 4.718 4.340 -0.001 0.000 0.254 232 Q C 0.620 176.632 176.000 0.019 0.000 0.916 232 Q CA 0.178 55.985 55.803 0.006 0.000 0.932 232 Q CB 1.334 30.066 28.738 -0.009 0.000 1.207 232 Q HN 0.358 nan 8.270 nan 0.000 0.426 233 G N 2.748 111.567 108.800 0.032 0.000 2.249 233 G HA2 -0.283 3.677 3.960 -0.001 0.000 0.273 233 G HA3 -0.283 3.677 3.960 -0.001 0.000 0.273 233 G C -0.122 174.792 174.900 0.024 0.000 1.036 233 G CA 0.063 45.180 45.100 0.028 0.000 0.824 233 G HN 0.634 nan 8.290 nan 0.000 0.504 234 N N 0.718 119.440 118.700 0.036 0.000 2.405 234 N HA 0.230 4.970 4.740 -0.001 0.000 0.260 234 N C -0.270 175.251 175.510 0.019 0.000 1.152 234 N CA -1.554 51.518 53.050 0.036 0.000 0.948 234 N CB 1.348 39.881 38.487 0.076 0.000 1.111 234 N HN 0.146 nan 8.380 nan 0.000 0.485 235 P HA -0.067 nan 4.420 nan 0.000 0.223 235 P C 0.826 178.101 177.300 -0.040 0.000 1.151 235 P CA 0.793 63.879 63.100 -0.022 0.000 0.787 235 P CB 0.529 32.213 31.700 -0.026 0.000 0.788 236 R N -1.891 118.577 120.500 -0.055 0.000 2.240 236 R HA 0.039 4.379 4.340 -0.001 0.000 0.203 236 R C 0.315 176.578 176.300 -0.061 0.000 1.011 236 R CA 0.546 56.587 56.100 -0.099 0.000 1.007 236 R CB -0.495 29.698 30.300 -0.178 0.000 0.911 236 R HN 0.252 nan 8.270 nan 0.000 0.468 237 Y N 0.164 120.387 120.300 -0.128 0.000 2.516 237 Y HA 0.318 4.868 4.550 -0.001 0.000 0.329 237 Y C -2.218 173.654 175.900 -0.047 0.000 1.095 237 Y CA -3.522 54.530 58.100 -0.081 0.000 1.213 237 Y CB 1.266 39.701 38.460 -0.042 0.000 1.109 237 Y HN -0.114 nan 8.280 nan 0.000 0.630 238 P HA -0.131 nan 4.420 nan 0.000 0.216 238 P C 0.691 178.027 177.300 0.058 0.000 1.150 238 P CA 1.809 64.889 63.100 -0.034 0.000 0.837 238 P CB 0.294 31.836 31.700 -0.264 0.000 0.786 239 H N -1.705 117.491 119.070 0.210 0.000 2.537 239 H HA 0.203 4.758 4.556 -0.001 0.000 0.295 239 H C 1.636 176.988 175.328 0.041 0.000 1.054 239 H CA -0.445 55.686 56.048 0.138 0.000 1.156 239 H CB -0.886 28.965 29.762 0.147 0.000 1.468 239 H HN 0.109 nan 8.280 nan 0.000 0.551 240 L N 0.147 121.323 121.223 -0.079 0.000 1.990 240 L HA -0.207 4.133 4.340 -0.001 0.000 0.213 240 L C 1.816 178.669 176.870 -0.028 0.000 1.072 240 L CA 1.562 56.096 54.840 -0.510 0.000 0.755 240 L CB -0.213 41.552 42.059 -0.489 0.000 0.889 240 L HN 0.173 nan 8.230 nan 0.000 0.432 241 I N -0.263 120.368 120.570 0.102 0.000 2.179 241 I HA -0.302 3.867 4.170 -0.001 0.000 0.242 241 I C 2.398 178.560 176.117 0.075 0.000 1.088 241 I CA 1.439 62.863 61.300 0.205 0.000 1.357 241 I CB -0.331 37.803 38.000 0.223 0.000 1.051 241 I HN 0.298 nan 8.210 nan 0.000 0.409 242 E N 0.759 120.993 120.200 0.058 0.000 2.085 242 E HA -0.229 4.121 4.350 -0.001 0.000 0.194 242 E C 1.779 178.352 176.600 -0.045 0.000 0.994 242 E CA 1.348 57.752 56.400 0.007 0.000 0.801 242 E CB -0.255 29.446 29.700 0.002 0.000 0.743 242 E HN 0.402 nan 8.360 nan 0.000 0.453 243 D N -0.649 119.737 120.400 -0.024 0.000 2.117 243 D HA -0.130 4.510 4.640 -0.001 0.000 0.198 243 D C 1.717 177.852 176.300 -0.276 0.000 0.982 243 D CA 0.931 54.886 54.000 -0.075 0.000 0.828 243 D CB -0.305 40.512 40.800 0.028 0.000 0.967 243 D HN 0.221 nan 8.370 nan 0.000 0.464 244 Y N 1.246 121.257 120.300 -0.482 0.000 2.145 244 Y HA -0.127 4.423 4.550 -0.001 0.000 0.286 244 Y C 2.558 177.645 175.900 -1.355 0.000 1.145 244 Y CA 1.317 58.832 58.100 -0.974 0.000 1.148 244 Y CB -0.004 37.678 38.460 -1.296 0.000 0.981 244 Y HN -0.107 nan 8.280 nan 0.000 0.507 245 R N -0.261 119.842 120.500 -0.661 0.000 2.083 245 R HA -0.227 4.112 4.340 -0.001 0.000 0.237 245 R C 2.364 178.517 176.300 -0.246 0.000 1.137 245 R CA 1.750 57.637 56.100 -0.354 0.000 0.951 245 R CB -0.473 29.784 30.300 -0.073 0.000 0.851 245 R HN 0.325 nan 8.270 nan 0.000 0.434 246 R N 0.506 120.879 120.500 -0.212 0.000 2.096 246 R HA -0.069 4.271 4.340 -0.001 0.000 0.235 246 R C 2.110 178.318 176.300 -0.152 0.000 1.127 246 R CA 1.619 57.643 56.100 -0.127 0.000 0.968 246 R CB 0.001 30.251 30.300 -0.085 0.000 0.861 246 R HN 0.071 nan 8.270 nan 0.000 0.440 247 S N 0.315 115.838 115.700 -0.295 0.000 2.383 247 S HA -0.076 4.393 4.470 -0.001 0.000 0.227 247 S C 1.446 175.963 174.600 -0.138 0.000 1.026 247 S CA 1.023 59.067 58.200 -0.259 0.000 0.981 247 S CB -0.244 62.716 63.200 -0.401 0.000 0.818 247 S HN 0.247 nan 8.310 nan 0.000 0.472 248 F N 2.086 121.968 119.950 -0.113 0.000 2.126 248 F HA -0.098 4.429 4.527 -0.001 0.000 0.299 248 F C 2.596 178.354 175.800 -0.070 0.000 1.096 248 F CA 0.400 58.335 58.000 -0.108 0.000 1.255 248 F CB -1.431 37.501 39.000 -0.113 0.000 0.997 248 F HN 0.199 nan 8.300 nan 0.000 0.479 249 A N -0.645 122.243 122.820 0.113 0.000 1.930 249 A HA -0.127 4.193 4.320 -0.001 0.000 0.217 249 A C 2.274 179.877 177.584 0.031 0.000 1.175 249 A CA 2.016 54.088 52.037 0.059 0.000 0.627 249 A CB -1.273 17.747 19.000 0.034 0.000 0.815 249 A HN 0.354 nan 8.150 nan 0.000 0.443 250 T N -0.373 114.190 114.554 0.014 0.000 2.746 250 T HA -0.114 4.235 4.350 -0.001 0.000 0.267 250 T C 1.861 176.560 174.700 -0.001 0.000 1.039 250 T CA 1.685 63.790 62.100 0.008 0.000 1.142 250 T CB -0.321 68.552 68.868 0.007 0.000 0.866 250 T HN 0.148 nan 8.240 nan 0.000 0.444 251 V N 1.347 121.275 119.914 0.023 0.000 2.453 251 V HA -0.101 4.019 4.120 -0.001 0.000 0.247 251 V C 2.605 178.724 176.094 0.043 0.000 1.048 251 V CA 1.365 63.690 62.300 0.042 0.000 1.049 251 V CB -0.524 31.361 31.823 0.104 0.000 0.672 251 V HN 0.377 nan 8.190 nan 0.000 0.457 252 R N 0.489 121.016 120.500 0.044 0.000 2.103 252 R HA -0.163 4.176 4.340 -0.001 0.000 0.242 252 R C 1.999 178.307 176.300 0.013 0.000 1.142 252 R CA 1.732 57.850 56.100 0.031 0.000 0.960 252 R CB -0.463 29.853 30.300 0.028 0.000 0.858 252 R HN 0.521 nan 8.270 nan 0.000 0.439 253 A N 0.726 123.547 122.820 0.001 0.000 2.345 253 A HA 0.203 4.523 4.320 -0.001 0.000 0.225 253 A C 0.708 178.271 177.584 -0.035 0.000 1.243 253 A CA -0.278 51.754 52.037 -0.008 0.000 0.875 253 A CB 0.069 19.070 19.000 0.002 0.000 0.929 253 A HN 0.063 nan 8.150 nan 0.000 0.502 254 L N 1.666 122.847 121.223 -0.070 0.000 2.485 254 L HA 0.177 4.517 4.340 -0.001 0.000 0.275 254 L C -1.863 174.959 176.870 -0.081 0.000 1.207 254 L CA -1.507 53.246 54.840 -0.144 0.000 0.855 254 L CB 0.161 42.100 42.059 -0.200 0.000 1.114 254 L HN 0.159 nan 8.230 nan 0.000 0.485 255 P HA -0.027 nan 4.420 nan 0.000 0.266 255 P C -0.532 176.734 177.300 -0.057 0.000 1.215 255 P CA -0.100 62.978 63.100 -0.037 0.000 0.763 255 P CB 0.621 32.319 31.700 -0.003 0.000 0.806 256 c N 4.345 122.917 118.600 -0.048 0.000 3.319 256 c HA 0.125 4.694 4.570 -0.001 0.000 0.200 256 c C 1.303 175.371 174.090 -0.037 0.000 1.332 256 c CA -0.434 55.866 56.329 -0.049 0.000 1.170 256 c CB -0.929 41.564 42.510 -0.030 0.000 1.855 256 c HN 0.522 nan 8.230 nan 0.000 0.593 257 D N 0.710 121.080 120.400 -0.049 0.000 2.144 257 D HA -0.015 4.624 4.640 -0.001 0.000 0.199 257 D C 0.707 176.992 176.300 -0.024 0.000 0.984 257 D CA 1.547 55.524 54.000 -0.038 0.000 0.834 257 D CB 0.416 41.189 40.800 -0.045 0.000 0.955 257 D HN 0.411 nan 8.370 nan 0.000 0.465 258 V N 1.268 121.165 119.914 -0.029 0.000 2.577 258 V HA 0.260 4.380 4.120 -0.001 0.000 0.303 258 V C -0.623 175.489 176.094 0.030 0.000 1.042 258 V CA -1.017 61.305 62.300 0.036 0.000 0.872 258 V CB 2.528 34.390 31.823 0.065 0.000 0.998 258 V HN -0.078 nan 8.190 nan 0.000 0.423 259 L N 6.371 127.656 121.223 0.104 0.000 2.295 259 L HA 0.795 5.135 4.340 -0.001 0.000 0.285 259 L C -0.964 176.002 176.870 0.159 0.000 1.035 259 L CA 0.294 55.175 54.840 0.069 0.000 0.806 259 L CB 1.224 43.295 42.059 0.020 0.000 1.214 259 L HN 0.565 nan 8.230 nan 0.000 0.426 260 L N 3.533 124.785 121.223 0.049 0.000 2.323 260 L HA 0.855 5.194 4.340 -0.001 0.000 0.265 260 L C -0.201 176.718 176.870 0.082 0.000 1.012 260 L CA -0.351 54.477 54.840 -0.019 0.000 0.820 260 L CB 2.491 44.477 42.059 -0.122 0.000 1.334 260 L HN 0.790 nan 8.230 nan 0.000 0.427 261 T N -3.030 111.552 114.554 0.046 0.000 2.903 261 T HA 0.460 4.809 4.350 -0.001 0.000 0.299 261 T C -2.513 172.254 174.700 0.111 0.000 1.093 261 T CA -1.868 60.209 62.100 -0.038 0.000 1.002 261 T CB 2.074 70.818 68.868 -0.206 0.000 1.127 261 T HN 0.205 nan 8.240 nan 0.000 0.488 262 P HA -0.071 nan 4.420 nan 0.000 0.216 262 P C 0.215 177.433 177.300 -0.136 0.000 1.150 262 P CA 1.159 64.221 63.100 -0.063 0.000 0.837 262 P CB -0.025 31.369 31.700 -0.510 0.000 0.786 263 H N -1.321 117.745 119.070 -0.006 0.000 2.556 263 H HA 0.153 4.709 4.556 0.000 0.000 0.310 263 H C -1.417 173.864 175.328 -0.077 0.000 1.057 263 H CA -2.053 53.955 56.048 -0.067 0.000 1.264 263 H CB 1.215 30.913 29.762 -0.106 0.000 1.404 263 H HN 0.051 nan 8.280 nan 0.000 0.462 264 P HA -0.134 nan 4.420 nan 0.000 0.216 264 P C 1.605 178.877 177.300 -0.047 0.000 1.150 264 P CA 1.207 64.180 63.100 -0.212 0.000 0.837 264 P CB 0.068 31.289 31.700 -0.798 0.000 0.786 265 G N 0.696 109.488 108.800 -0.012 0.000 2.475 265 G HA2 -0.266 3.693 3.960 -0.001 0.000 0.220 265 G HA3 -0.266 3.693 3.960 -0.001 0.000 0.220 265 G C 1.778 176.716 174.900 0.062 0.000 1.125 265 G CA 0.991 46.108 45.100 0.030 0.000 0.755 265 G HN 0.393 nan 8.290 nan 0.000 0.565 266 A N 0.722 123.592 122.820 0.084 0.000 2.067 266 A HA 0.116 4.436 4.320 -0.001 0.000 0.219 266 A C 2.393 180.038 177.584 0.102 0.000 1.158 266 A CA 2.107 54.226 52.037 0.135 0.000 0.661 266 A CB -0.247 18.866 19.000 0.188 0.000 0.801 266 A HN 0.794 nan 8.150 nan 0.000 0.452 267 S N -2.319 113.393 115.700 0.020 0.000 2.593 267 S HA 0.257 4.726 4.470 -0.001 0.000 0.236 267 S C 0.320 174.972 174.600 0.085 0.000 0.991 267 S CA 0.223 58.428 58.200 0.008 0.000 0.963 267 S CB -0.333 62.836 63.200 -0.051 0.000 0.865 267 S HN 0.459 nan 8.310 nan 0.000 0.488 268 N N -0.058 118.678 118.700 0.060 0.000 2.776 268 N HA -0.128 4.612 4.740 -0.001 0.000 0.250 268 N C -1.047 174.429 175.510 -0.056 0.000 1.112 268 N CA 0.838 53.886 53.050 -0.004 0.000 0.733 268 N CB -1.960 36.499 38.487 -0.046 0.000 1.097 268 N HN 0.703 nan 8.380 nan 0.000 0.558 269 W N 0.448 121.663 121.300 -0.141 0.000 2.303 269 W HA 0.433 5.092 4.660 -0.002 0.000 0.334 269 W C 0.460 176.845 176.519 -0.224 0.000 1.197 269 W CA 0.097 57.330 57.345 -0.187 0.000 1.262 269 W CB 0.736 30.014 29.460 -0.303 0.000 1.153 269 W HN -0.015 nan 8.180 nan 0.000 0.596 270 D N 1.722 122.181 120.400 0.099 0.000 2.346 270 D HA 0.088 4.727 4.640 -0.001 0.000 0.255 270 D C 0.115 176.555 176.300 0.233 0.000 1.276 270 D CA -0.515 53.528 54.000 0.072 0.000 0.941 270 D CB 0.312 41.136 40.800 0.040 0.000 1.199 270 D HN 0.221 nan 8.370 nan 0.000 0.537 271 Y N 1.660 122.094 120.300 0.224 0.000 2.403 271 Y HA 0.022 4.572 4.550 -0.000 0.000 0.291 271 Y C 2.275 178.260 175.900 0.142 0.000 1.143 271 Y CA 0.975 59.194 58.100 0.198 0.000 1.257 271 Y CB -0.535 38.010 38.460 0.141 0.000 0.984 271 Y HN 0.531 nan 8.280 nan 0.000 0.550 272 A N -0.636 122.338 122.820 0.256 0.000 2.208 272 A HA 0.343 4.662 4.320 -0.001 0.000 0.209 272 A C 2.080 179.741 177.584 0.128 0.000 1.161 272 A CA 0.728 52.865 52.037 0.168 0.000 0.782 272 A CB -0.611 18.466 19.000 0.129 0.000 0.816 272 A HN 0.231 nan 8.150 nan 0.000 0.477 273 A N -0.891 122.007 122.820 0.130 0.000 2.327 273 A HA 0.472 4.791 4.320 -0.001 0.000 0.228 273 A C 1.682 179.312 177.584 0.077 0.000 1.275 273 A CA 1.026 53.112 52.037 0.081 0.000 0.875 273 A CB -1.235 17.796 19.000 0.052 0.000 0.925 273 A HN 1.663 nan 8.150 nan 0.000 0.493 274 G N 0.173 109.035 108.800 0.104 0.000 2.660 274 G HA2 -0.240 3.720 3.960 -0.001 0.000 0.321 274 G HA3 -0.240 3.720 3.960 -0.001 0.000 0.321 274 G C 1.528 176.472 174.900 0.073 0.000 1.246 274 G CA 1.305 46.458 45.100 0.088 0.000 1.000 274 G HN 1.509 nan 8.290 nan 0.000 0.550 275 A N 0.128 122.972 122.820 0.041 0.000 2.125 275 A HA 0.248 4.568 4.320 -0.001 0.000 0.219 275 A C 1.823 179.402 177.584 -0.007 0.000 1.156 275 A CA 2.046 54.093 52.037 0.017 0.000 0.671 275 A CB -0.163 18.840 19.000 0.006 0.000 0.794 275 A HN 0.624 nan 8.150 nan 0.000 0.459 290 G N 0.119 108.499 108.800 -0.701 0.000 3.233 290 G HA2 0.448 4.408 3.960 -0.001 0.000 0.234 290 G HA3 0.448 4.408 3.960 -0.001 0.000 0.234 290 G C 1.159 175.537 174.900 -0.870 0.000 1.137 290 G CA 1.328 45.416 45.100 -1.688 0.000 0.763 290 G HN 1.046 nan 8.290 nan 0.000 0.549 291 A N 1.370 123.902 122.820 -0.479 0.000 1.898 291 A HA 0.054 4.373 4.320 -0.001 0.000 0.216 291 A C 2.057 179.478 177.584 -0.272 0.000 1.181 291 A CA 1.141 53.002 52.037 -0.293 0.000 0.620 291 A CB -0.130 18.760 19.000 -0.183 0.000 0.819 291 A HN 0.317 nan 8.150 nan 0.000 0.442 292 K N 0.093 120.320 120.400 -0.289 0.000 2.417 292 K HA 0.373 4.692 4.320 -0.001 0.000 0.196 292 K C 0.454 176.918 176.600 -0.227 0.000 1.023 292 K CA 0.172 56.335 56.287 -0.206 0.000 1.122 292 K CB 0.035 32.444 32.500 -0.151 0.000 0.850 292 K HN 0.419 nan 8.250 nan 0.000 0.521 293 A N 1.657 124.256 122.820 -0.367 0.000 2.511 293 A HA 0.128 4.448 4.320 -0.001 0.000 0.242 293 A C 0.290 177.802 177.584 -0.120 0.000 1.069 293 A CA -0.206 51.646 52.037 -0.309 0.000 0.763 293 A CB 0.036 18.747 19.000 -0.483 0.000 1.001 293 A HN 0.249 nan 8.150 nan 0.000 0.498 294 L N 1.792 122.992 121.223 -0.037 0.000 2.464 294 L HA 0.235 4.575 4.340 -0.001 0.000 0.264 294 L C 1.474 178.356 176.870 0.020 0.000 1.199 294 L CA -0.283 54.562 54.840 0.008 0.000 0.818 294 L CB 0.310 42.408 42.059 0.064 0.000 1.102 294 L HN 0.929 nan 8.230 nan 0.000 0.473 295 T N -2.682 111.889 114.554 0.027 0.000 2.813 295 T HA 0.053 4.402 4.350 -0.001 0.000 0.297 295 T C 1.193 175.939 174.700 0.076 0.000 1.036 295 T CA -0.887 61.233 62.100 0.034 0.000 1.044 295 T CB 0.901 69.782 68.868 0.021 0.000 0.993 295 T HN 0.660 nan 8.240 nan 0.000 0.535 296 c N 1.086 119.727 118.600 0.069 0.000 2.425 296 c HA -0.033 4.537 4.570 -0.001 0.000 0.277 296 c C 2.828 176.995 174.090 0.129 0.000 1.280 296 c CA 0.501 56.906 56.329 0.126 0.000 1.744 296 c CB -1.207 41.345 42.510 0.071 0.000 1.989 296 c HN 0.982 nan 8.230 nan 0.000 0.491 297 K N 1.481 121.920 120.400 0.066 0.000 2.032 297 K HA -0.157 4.162 4.320 -0.001 0.000 0.209 297 K C 2.235 178.856 176.600 0.034 0.000 1.048 297 K CA 1.819 58.129 56.287 0.038 0.000 0.927 297 K CB -0.348 32.163 32.500 0.017 0.000 0.712 297 K HN 0.511 nan 8.250 nan 0.000 0.441 298 A N 0.687 123.539 122.820 0.052 0.000 1.929 298 A HA -0.159 4.161 4.320 -0.001 0.000 0.216 298 A C 2.072 179.698 177.584 0.071 0.000 1.176 298 A CA 0.988 53.050 52.037 0.040 0.000 0.628 298 A CB -0.657 18.367 19.000 0.039 0.000 0.816 298 A HN 0.395 nan 8.150 nan 0.000 0.444 299 Y N 0.990 121.279 120.300 -0.017 0.000 2.097 299 Y HA -0.158 4.392 4.550 -0.001 0.000 0.282 299 Y C 2.643 178.523 175.900 -0.034 0.000 1.152 299 Y CA 1.356 59.449 58.100 -0.013 0.000 1.136 299 Y CB -0.834 37.632 38.460 0.010 0.000 0.975 299 Y HN 0.298 nan 8.280 nan 0.000 0.498 300 A N -0.041 122.695 122.820 -0.140 0.000 1.865 300 A HA -0.270 4.050 4.320 -0.001 0.000 0.217 300 A C 2.038 179.431 177.584 -0.318 0.000 1.191 300 A CA 2.210 54.104 52.037 -0.237 0.000 0.623 300 A CB -1.370 17.603 19.000 -0.046 0.000 0.826 300 A HN 0.625 nan 8.150 nan 0.000 0.444 301 D N -0.530 119.758 120.400 -0.188 0.000 2.092 301 D HA -0.091 4.549 4.640 -0.001 0.000 0.193 301 D C 2.073 178.238 176.300 -0.225 0.000 0.994 301 D CA 1.946 55.832 54.000 -0.189 0.000 0.828 301 D CB -0.208 40.535 40.800 -0.096 0.000 0.963 301 D HN 0.369 nan 8.370 nan 0.000 0.450 302 A N 0.425 123.143 122.820 -0.171 0.000 1.908 302 A HA -0.057 4.262 4.320 -0.001 0.000 0.218 302 A C 2.384 179.829 177.584 -0.232 0.000 1.181 302 A CA 2.424 54.373 52.037 -0.148 0.000 0.627 302 A CB -1.207 17.752 19.000 -0.068 0.000 0.818 302 A HN 0.358 nan 8.150 nan 0.000 0.445 303 A N -0.538 122.064 122.820 -0.363 0.000 1.902 303 A HA -0.189 4.130 4.320 -0.001 0.000 0.217 303 A C 2.034 179.239 177.584 -0.632 0.000 1.181 303 A CA 1.884 53.676 52.037 -0.409 0.000 0.623 303 A CB -0.525 18.196 19.000 -0.466 0.000 0.818 303 A HN 0.692 nan 8.150 nan 0.000 0.443 304 E N -0.766 118.826 120.200 -1.013 0.000 2.072 304 E HA -0.210 4.139 4.350 -0.001 0.000 0.191 304 E C 2.117 178.520 176.600 -0.328 0.000 0.985 304 E CA 1.128 56.883 56.400 -1.074 0.000 0.801 304 E CB -0.083 29.062 29.700 -0.925 0.000 0.750 304 E HN 0.569 nan 8.360 nan 0.000 0.452 305 Q N 0.522 120.184 119.800 -0.231 0.000 2.079 305 Q HA -0.182 4.158 4.340 -0.001 0.000 0.200 305 Q C 2.078 178.041 176.000 -0.062 0.000 0.974 305 Q CA 1.381 57.121 55.803 -0.105 0.000 0.840 305 Q CB -0.312 28.370 28.738 -0.093 0.000 0.898 305 Q HN 0.102 nan 8.270 nan 0.000 0.430 306 K N 0.451 120.809 120.400 -0.070 0.000 2.057 306 K HA -0.141 4.179 4.320 -0.001 0.000 0.207 306 K C 1.817 178.422 176.600 0.008 0.000 1.049 306 K CA 0.949 57.218 56.287 -0.031 0.000 0.931 306 K CB -0.445 32.039 32.500 -0.027 0.000 0.714 306 K HN 0.090 nan 8.250 nan 0.000 0.440 307 F N 1.472 121.351 119.950 -0.118 0.000 2.113 307 F HA -0.154 4.373 4.527 -0.001 0.000 0.297 307 F C 1.540 177.308 175.800 -0.053 0.000 1.103 307 F CA 1.848 59.807 58.000 -0.069 0.000 1.248 307 F CB -0.253 38.786 39.000 0.066 0.000 0.999 307 F HN 0.111 nan 8.300 nan 0.000 0.475 308 D N 0.110 120.584 120.400 0.124 0.000 2.133 308 D HA -0.167 4.472 4.640 -0.001 0.000 0.195 308 D C 2.444 178.702 176.300 -0.070 0.000 0.997 308 D CA 1.533 55.548 54.000 0.025 0.000 0.840 308 D CB -1.092 39.738 40.800 0.051 0.000 0.947 308 D HN 0.457 nan 8.370 nan 0.000 0.452 309 G N 0.300 109.061 108.800 -0.066 0.000 2.408 309 G HA2 -0.298 3.662 3.960 -0.001 0.000 0.217 309 G HA3 -0.298 3.662 3.960 -0.001 0.000 0.217 309 G C 1.479 176.310 174.900 -0.116 0.000 1.150 309 G CA 0.646 45.701 45.100 -0.075 0.000 0.776 309 G HN 0.303 nan 8.290 nan 0.000 0.542 310 Q N -0.782 118.914 119.800 -0.173 0.000 2.119 310 Q HA -0.050 4.290 4.340 -0.001 0.000 0.201 310 Q C 2.460 178.302 176.000 -0.263 0.000 0.972 310 Q CA 0.742 56.414 55.803 -0.218 0.000 0.847 310 Q CB -0.167 28.400 28.738 -0.285 0.000 0.903 310 Q HN 0.351 nan 8.270 nan 0.000 0.433 311 L N 0.599 121.610 121.223 -0.353 0.000 1.989 311 L HA -0.159 4.180 4.340 -0.001 0.000 0.211 311 L C 2.338 179.116 176.870 -0.154 0.000 1.071 311 L CA 2.233 56.896 54.840 -0.295 0.000 0.749 311 L CB -1.298 40.582 42.059 -0.299 0.000 0.890 311 L HN 0.292 nan 8.230 nan 0.000 0.431 312 A N -0.908 121.843 122.820 -0.116 0.000 1.892 312 A HA -0.309 4.010 4.320 -0.001 0.000 0.218 312 A C 2.372 179.916 177.584 -0.066 0.000 1.188 312 A CA 2.324 54.318 52.037 -0.072 0.000 0.631 312 A CB -0.557 18.410 19.000 -0.055 0.000 0.822 312 A HN 0.434 nan 8.150 nan 0.000 0.447 313 K N -0.692 119.662 120.400 -0.076 0.000 2.097 313 K HA -0.143 4.177 4.320 -0.001 0.000 0.206 313 K C 2.140 178.705 176.600 -0.059 0.000 1.049 313 K CA 1.486 57.736 56.287 -0.060 0.000 0.933 313 K CB -0.114 32.349 32.500 -0.061 0.000 0.717 313 K HN 0.728 nan 8.250 nan 0.000 0.442 314 E N 0.111 120.263 120.200 -0.081 0.000 2.031 314 E HA -0.179 4.171 4.350 -0.001 0.000 0.193 314 E C 1.603 178.173 176.600 -0.050 0.000 0.994 314 E CA 1.676 58.034 56.400 -0.069 0.000 0.800 314 E CB 0.054 29.696 29.700 -0.097 0.000 0.752 314 E HN 0.160 nan 8.360 nan 0.000 0.447 315 T N 0.687 115.208 114.554 -0.054 0.000 2.699 315 T HA -0.186 4.163 4.350 -0.001 0.000 0.268 315 T C 1.627 176.310 174.700 -0.028 0.000 1.036 315 T CA 1.416 63.494 62.100 -0.037 0.000 1.147 315 T CB -0.382 68.464 68.868 -0.037 0.000 0.862 315 T HN 0.343 nan 8.240 nan 0.000 0.446 316 A N 0.933 123.735 122.820 -0.030 0.000 2.247 316 A HA 0.465 4.785 4.320 -0.001 0.000 0.205 316 A C 1.336 178.909 177.584 -0.018 0.000 1.261 316 A CA 0.723 52.747 52.037 -0.022 0.000 0.853 316 A CB -1.459 17.527 19.000 -0.023 0.000 0.793 316 A HN 0.879 nan 8.150 nan 0.000 0.487 317 G N 0.000 108.789 108.800 -0.018 0.000 5.446 317 G HA2 0.000 3.960 3.960 -0.001 0.000 0.244 317 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 317 G CA 0.000 45.093 45.100 -0.012 0.000 0.502 317 G HN 0.000 nan 8.290 nan 0.000 0.925