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 1pz1_1_B DATA FIRST_RESID 2 DATA SEQUENCE EYTSIADTGI EASRIGLGTW AIGGTXWGGT DEKTSIETIR AALDQGITLI DATA SEQUENCE DTAPAYGFGQ SEEIVGKAIK EYXKRDQVIL ATKTALDWKN NQLFRHANRA DATA SEQUENCE RIVEEVENSL KRLQTDYIDL YQVHWPDPLV PIEETAEVXK ELYDAGKIRA DATA SEQUENCE IGVSNFSIEQ XDTFRAVAPL HTIQPPYNLF EREXEESVLP YAKDNKITTL DATA SEQUENCE LYGSLCRGLL TGKXTEEYTF EGDDLRNHDP KFQKPRFKEY LSAVNQLDKL DATA SEQUENCE AKTRYGKSVI HLAVRWILDQ PGADIALWGA RKPGQLEALS EITGWTLNSE DATA SEQUENCE DQKDINTILE NTISDPVGPE FXAPPTREEI PG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.294 176.600 -0.510 0.000 1.382 2 E CA 0.000 56.281 56.400 -0.198 0.000 0.976 2 E CB 0.000 29.638 29.700 -0.104 0.000 0.812 3 Y N -0.390 119.909 120.300 -0.002 0.000 2.524 3 Y HA 0.665 5.219 4.550 0.008 0.000 0.347 3 Y C -0.036 175.861 175.900 -0.005 0.000 1.005 3 Y CA -0.593 57.506 58.100 -0.001 0.000 1.025 3 Y CB 2.719 41.179 38.460 -0.000 0.000 1.275 3 Y HN 0.429 nan 8.280 nan 0.000 0.460 4 T N 0.577 115.210 114.554 0.132 0.000 2.883 4 T HA 0.617 4.972 4.350 0.008 0.000 0.301 4 T C -0.998 173.739 174.700 0.063 0.000 1.158 4 T CA -0.578 61.564 62.100 0.069 0.000 1.007 4 T CB 1.066 69.948 68.868 0.024 0.000 1.186 4 T HN 0.561 nan 8.240 nan 0.000 0.499 5 S N 1.662 117.383 115.700 0.036 0.000 2.616 5 S HA 0.594 5.068 4.470 0.008 0.000 0.277 5 S C -0.164 174.444 174.600 0.013 0.000 1.234 5 S CA -0.659 57.556 58.200 0.024 0.000 1.028 5 S CB 0.576 63.784 63.200 0.012 0.000 0.988 5 S HN 0.568 nan 8.310 nan 0.000 0.522 6 I N 2.756 123.329 120.570 0.005 0.000 2.307 6 I HA 0.386 4.560 4.170 0.008 0.000 0.287 6 I C 0.851 176.956 176.117 -0.020 0.000 1.054 6 I CA -0.187 61.111 61.300 -0.003 0.000 1.218 6 I CB -0.103 37.893 38.000 -0.006 0.000 1.398 6 I HN 0.936 nan 8.210 nan 0.000 0.475 7 A N 6.212 129.033 122.820 0.002 0.000 5.481 7 A HA -0.316 4.009 4.320 0.008 0.000 0.318 7 A C 0.744 178.326 177.584 -0.003 0.000 1.837 7 A CA 1.728 53.775 52.037 0.016 0.000 0.717 7 A CB -1.017 18.028 19.000 0.076 0.000 1.349 7 A HN 0.905 nan 8.150 nan 0.000 0.388 8 D N -1.028 119.371 120.400 -0.002 0.000 2.755 8 D HA 0.284 4.929 4.640 0.008 0.000 0.257 8 D C 0.906 177.187 176.300 -0.031 0.000 1.291 8 D CA 1.021 55.018 54.000 -0.005 0.000 0.836 8 D CB -0.805 40.008 40.800 0.021 0.000 1.059 8 D HN 0.960 nan 8.370 nan 0.000 0.486 9 T N -4.378 110.125 114.554 -0.085 0.000 3.044 9 T HA 0.320 4.675 4.350 0.008 0.000 0.255 9 T C 1.770 176.442 174.700 -0.046 0.000 1.073 9 T CA 0.766 62.806 62.100 -0.100 0.000 1.125 9 T CB 0.014 68.764 68.868 -0.198 0.000 0.908 9 T HN 0.441 nan 8.240 nan 0.000 0.480 10 G N 1.191 109.970 108.800 -0.035 0.000 2.179 10 G HA2 -0.127 3.838 3.960 0.008 0.000 0.220 10 G HA3 -0.127 3.838 3.960 0.008 0.000 0.220 10 G C -0.029 174.862 174.900 -0.015 0.000 0.990 10 G CA -0.104 44.983 45.100 -0.021 0.000 0.646 10 G HN 0.633 nan 8.290 nan 0.000 0.517 11 I N 0.783 121.345 120.570 -0.014 0.000 2.440 11 I HA 0.531 4.705 4.170 0.008 0.000 0.294 11 I C 0.325 176.453 176.117 0.018 0.000 0.995 11 I CA -0.465 60.838 61.300 0.005 0.000 1.306 11 I CB 1.466 39.473 38.000 0.011 0.000 1.407 11 I HN 0.070 nan 8.210 nan 0.000 0.501 12 E N 3.630 123.850 120.200 0.034 0.000 2.238 12 E HA 0.785 5.140 4.350 0.008 0.000 0.267 12 E C -1.200 175.465 176.600 0.108 0.000 0.887 12 E CA -0.704 55.733 56.400 0.063 0.000 0.769 12 E CB 2.498 32.223 29.700 0.041 0.000 1.187 12 E HN 0.711 nan 8.360 nan 0.000 0.416 13 A N 1.315 124.226 122.820 0.152 0.000 2.587 13 A HA 0.609 4.933 4.320 0.008 0.000 0.293 13 A C -0.691 176.988 177.584 0.158 0.000 1.087 13 A CA -0.852 51.285 52.037 0.167 0.000 0.692 13 A CB 1.399 20.451 19.000 0.085 0.000 1.291 13 A HN 0.598 nan 8.150 nan 0.000 0.407 14 S N 0.213 115.941 115.700 0.046 0.000 2.576 14 S HA 0.292 4.767 4.470 0.008 0.000 0.276 14 S C 0.535 175.037 174.600 -0.164 0.000 1.339 14 S CA -0.410 57.623 58.200 -0.278 0.000 1.039 14 S CB 0.682 63.706 63.200 -0.293 0.000 0.902 14 S HN 0.664 nan 8.310 nan 0.000 0.516 15 R N 0.478 120.852 120.500 -0.211 0.000 2.323 15 R HA 0.287 4.632 4.340 0.008 0.000 0.198 15 R C -0.287 175.983 176.300 -0.051 0.000 0.988 15 R CA 0.494 56.532 56.100 -0.103 0.000 1.041 15 R CB -0.426 29.812 30.300 -0.102 0.000 0.926 15 R HN 0.623 nan 8.270 nan 0.000 0.476 16 I N -0.153 120.385 120.570 -0.054 0.000 2.499 16 I HA 0.327 4.501 4.170 0.008 0.000 0.288 16 I C -0.005 176.118 176.117 0.010 0.000 1.048 16 I CA -0.786 60.524 61.300 0.017 0.000 1.062 16 I CB 2.251 40.272 38.000 0.034 0.000 1.238 16 I HN -0.066 nan 8.210 nan 0.000 0.426 17 G N 5.172 114.005 108.800 0.055 0.000 2.481 17 G HA2 0.635 4.600 3.960 0.008 0.000 0.315 17 G HA3 0.635 4.600 3.960 0.008 0.000 0.315 17 G C -1.643 173.296 174.900 0.065 0.000 1.231 17 G CA -0.623 44.503 45.100 0.044 0.000 0.968 17 G HN 0.419 nan 8.290 nan 0.000 0.482 18 L N 1.854 123.094 121.223 0.028 0.000 2.265 18 L HA 0.723 5.068 4.340 0.008 0.000 0.288 18 L C 0.681 177.585 176.870 0.056 0.000 1.058 18 L CA -0.241 54.611 54.840 0.020 0.000 0.809 18 L CB 0.877 42.914 42.059 -0.035 0.000 1.179 18 L HN 0.566 nan 8.230 nan 0.000 0.429 19 G N 1.956 110.810 108.800 0.090 0.000 2.425 19 G HA2 0.468 4.433 3.960 0.008 0.000 0.302 19 G HA3 0.468 4.433 3.960 0.008 0.000 0.302 19 G C 0.095 175.022 174.900 0.044 0.000 1.159 19 G CA 0.178 45.332 45.100 0.090 0.000 0.865 19 G HN 0.772 nan 8.290 nan 0.000 0.515 20 T N -2.169 112.416 114.554 0.052 0.000 3.380 20 T HA 0.047 4.402 4.350 0.008 0.000 0.289 20 T C 0.821 175.482 174.700 -0.064 0.000 1.012 20 T CA -0.455 61.654 62.100 0.016 0.000 0.944 20 T CB -0.078 68.844 68.868 0.089 0.000 1.172 20 T HN 0.528 nan 8.240 nan 0.000 0.502 21 W N 2.680 123.674 121.300 -0.508 0.000 2.378 21 W HA 0.240 4.905 4.660 0.008 0.000 0.313 21 W C 2.214 178.360 176.519 -0.622 0.000 1.197 21 W CA 1.160 58.007 57.345 -0.830 0.000 1.304 21 W CB -0.901 28.159 29.460 -0.667 0.000 1.148 21 W HN 0.455 nan 8.180 nan 0.000 0.494 22 A N 0.108 122.462 122.820 -0.777 0.000 2.015 22 A HA -0.133 4.191 4.320 0.008 0.000 0.219 22 A C 2.105 179.455 177.584 -0.391 0.000 1.163 22 A CA 1.558 52.976 52.037 -1.030 0.000 0.646 22 A CB -0.966 17.216 19.000 -1.363 0.000 0.806 22 A HN 0.319 nan 8.150 nan 0.000 0.448 23 I N -0.382 120.045 120.570 -0.239 0.000 2.756 23 I HA -0.169 4.006 4.170 0.008 0.000 0.262 23 I C 2.324 178.424 176.117 -0.029 0.000 1.225 23 I CA 0.904 62.144 61.300 -0.101 0.000 1.472 23 I CB -0.145 37.821 38.000 -0.056 0.000 1.094 23 I HN 0.418 nan 8.210 nan 0.000 0.454 24 G N -0.499 108.299 108.800 -0.003 0.000 2.712 24 G HA2 0.191 4.156 3.960 0.008 0.000 0.212 24 G HA3 0.191 4.156 3.960 0.008 0.000 0.212 24 G C 1.400 176.331 174.900 0.051 0.000 1.142 24 G CA 0.677 45.818 45.100 0.069 0.000 0.789 24 G HN 0.508 nan 8.290 nan 0.000 0.535 25 G N -0.132 108.681 108.800 0.020 0.000 3.329 25 G HA2 -0.324 3.641 3.960 0.008 0.000 0.220 25 G HA3 -0.324 3.641 3.960 0.008 0.000 0.220 25 G C 1.115 176.068 174.900 0.087 0.000 1.358 25 G CA 1.125 46.254 45.100 0.049 0.000 0.856 25 G HN 1.399 nan 8.290 nan 0.000 0.551 29 G N 0.745 109.594 108.800 0.080 0.000 2.160 29 G HA2 0.292 4.257 3.960 0.008 0.000 0.244 29 G HA3 0.292 4.257 3.960 0.008 0.000 0.244 29 G C 0.702 175.643 174.900 0.068 0.000 1.022 29 G CA 0.689 45.828 45.100 0.065 0.000 0.741 29 G HN 1.415 nan 8.290 nan 0.000 0.508 30 G N -2.784 106.060 108.800 0.073 0.000 2.603 30 G HA2 0.533 4.497 3.960 0.008 0.000 0.686 30 G HA3 0.533 4.497 3.960 0.008 0.000 0.686 30 G C -0.322 174.606 174.900 0.046 0.000 1.286 30 G CA 0.696 45.830 45.100 0.057 0.000 0.871 30 G HN 2.244 nan 8.290 nan 0.000 0.568 31 T N -1.172 113.403 114.554 0.035 0.000 2.739 31 T HA 0.601 4.956 4.350 0.008 0.000 0.303 31 T C -2.153 172.559 174.700 0.021 0.000 1.389 31 T CA 0.529 62.640 62.100 0.020 0.000 1.001 31 T CB 2.043 70.917 68.868 0.010 0.000 1.436 31 T HN 1.365 nan 8.240 nan 0.000 0.500 32 D N 0.305 120.712 120.400 0.013 0.000 2.863 32 D HA 0.367 5.012 4.640 0.008 0.000 0.245 32 D C 0.803 177.111 176.300 0.014 0.000 1.211 32 D CA -0.456 53.553 54.000 0.015 0.000 0.888 32 D CB 1.923 42.731 40.800 0.013 0.000 1.483 32 D HN 0.578 nan 8.370 nan 0.000 0.533 33 E N 2.635 122.848 120.200 0.020 0.000 2.058 33 E HA -0.279 4.076 4.350 0.008 0.000 0.194 33 E C 1.308 177.919 176.600 0.019 0.000 0.997 33 E CA 1.127 57.541 56.400 0.023 0.000 0.801 33 E CB 0.249 29.967 29.700 0.030 0.000 0.746 33 E HN 0.292 nan 8.360 nan 0.000 0.450 34 K N 0.225 120.636 120.400 0.019 0.000 2.032 34 K HA -0.127 4.198 4.320 0.008 0.000 0.209 34 K C 1.992 178.594 176.600 0.004 0.000 1.048 34 K CA 2.393 58.690 56.287 0.016 0.000 0.927 34 K CB -0.807 31.703 32.500 0.017 0.000 0.712 34 K HN 0.096 nan 8.250 nan 0.000 0.441 35 T N 0.106 114.660 114.554 -0.000 0.000 2.833 35 T HA -0.085 4.269 4.350 0.008 0.000 0.269 35 T C 1.935 176.623 174.700 -0.020 0.000 1.054 35 T CA 1.602 63.696 62.100 -0.010 0.000 1.135 35 T CB -0.313 68.550 68.868 -0.007 0.000 0.869 35 T HN 0.220 nan 8.240 nan 0.000 0.466 36 S N 0.949 116.640 115.700 -0.015 0.000 2.383 36 S HA 0.092 4.567 4.470 0.008 0.000 0.227 36 S C 2.025 176.610 174.600 -0.025 0.000 1.026 36 S CA 0.655 58.842 58.200 -0.022 0.000 0.981 36 S CB -0.313 62.881 63.200 -0.010 0.000 0.818 36 S HN 0.425 nan 8.310 nan 0.000 0.472 37 I N 1.533 122.095 120.570 -0.014 0.000 2.315 37 I HA -0.126 4.049 4.170 0.008 0.000 0.248 37 I C 2.431 178.503 176.117 -0.076 0.000 1.117 37 I CA 0.993 62.282 61.300 -0.019 0.000 1.404 37 I CB -0.242 37.773 38.000 0.024 0.000 1.071 37 I HN 0.190 nan 8.210 nan 0.000 0.419 38 E N 0.367 120.524 120.200 -0.072 0.000 2.153 38 E HA -0.151 4.203 4.350 0.008 0.000 0.194 38 E C 2.185 178.721 176.600 -0.106 0.000 0.988 38 E CA 1.335 57.674 56.400 -0.102 0.000 0.811 38 E CB -0.361 29.299 29.700 -0.066 0.000 0.746 38 E HN 0.444 nan 8.360 nan 0.000 0.466 39 T N 1.471 115.975 114.554 -0.083 0.000 2.737 39 T HA -0.043 4.311 4.350 0.008 0.000 0.265 39 T C 2.107 176.746 174.700 -0.102 0.000 1.038 39 T CA 0.731 62.778 62.100 -0.088 0.000 1.144 39 T CB -0.149 68.675 68.868 -0.073 0.000 0.866 39 T HN 0.117 nan 8.240 nan 0.000 0.434 40 I N 0.721 121.237 120.570 -0.090 0.000 2.286 40 I HA -0.173 4.001 4.170 0.008 0.000 0.248 40 I C 2.784 178.831 176.117 -0.116 0.000 1.115 40 I CA 1.077 62.327 61.300 -0.084 0.000 1.392 40 I CB -0.280 37.691 38.000 -0.049 0.000 1.065 40 I HN 0.108 nan 8.210 nan 0.000 0.418 41 R N 0.871 121.265 120.500 -0.177 0.000 2.081 41 R HA -0.097 4.247 4.340 0.008 0.000 0.235 41 R C 2.367 178.566 176.300 -0.168 0.000 1.131 41 R CA 1.556 57.505 56.100 -0.251 0.000 0.960 41 R CB -0.705 29.362 30.300 -0.389 0.000 0.856 41 R HN 0.357 nan 8.270 nan 0.000 0.436 42 A N 1.161 123.895 122.820 -0.143 0.000 2.019 42 A HA -0.026 4.298 4.320 0.008 0.000 0.219 42 A C 2.333 179.847 177.584 -0.116 0.000 1.164 42 A CA 1.586 53.552 52.037 -0.118 0.000 0.644 42 A CB -0.334 18.598 19.000 -0.112 0.000 0.805 42 A HN 0.365 nan 8.150 nan 0.000 0.449 43 A N -0.141 122.606 122.820 -0.121 0.000 1.872 43 A HA 0.076 4.400 4.320 0.008 0.000 0.214 43 A C 2.098 179.635 177.584 -0.078 0.000 1.187 43 A CA 1.248 53.214 52.037 -0.118 0.000 0.614 43 A CB -0.569 18.361 19.000 -0.117 0.000 0.826 43 A HN 0.436 nan 8.150 nan 0.000 0.442 44 L N -0.130 121.057 121.223 -0.061 0.000 2.083 44 L HA -0.192 4.153 4.340 0.008 0.000 0.209 44 L C 1.731 178.589 176.870 -0.019 0.000 1.083 44 L CA 1.335 56.159 54.840 -0.026 0.000 0.752 44 L CB -0.659 41.392 42.059 -0.014 0.000 0.899 44 L HN 0.315 nan 8.230 nan 0.000 0.433 45 D N -0.248 120.128 120.400 -0.040 0.000 2.264 45 D HA -0.151 4.494 4.640 0.008 0.000 0.208 45 D C 1.629 177.916 176.300 -0.023 0.000 0.966 45 D CA 1.010 54.993 54.000 -0.028 0.000 0.864 45 D CB -0.030 40.744 40.800 -0.044 0.000 0.933 45 D HN 0.482 nan 8.370 nan 0.000 0.499 46 Q N -0.684 119.094 119.800 -0.037 0.000 2.201 46 Q HA 0.337 4.681 4.340 0.008 0.000 0.217 46 Q C 0.806 176.795 176.000 -0.018 0.000 0.860 46 Q CA 0.116 55.898 55.803 -0.035 0.000 0.984 46 Q CB 1.129 29.827 28.738 -0.067 0.000 1.095 46 Q HN 0.252 nan 8.270 nan 0.000 0.477 47 G N 1.059 109.865 108.800 0.011 0.000 2.194 47 G HA2 -0.252 3.713 3.960 0.008 0.000 0.236 47 G HA3 -0.252 3.713 3.960 0.008 0.000 0.236 47 G C 0.246 175.172 174.900 0.043 0.000 0.987 47 G CA -0.464 44.670 45.100 0.056 0.000 0.635 47 G HN 0.351 nan 8.290 nan 0.000 0.520 48 I N 2.129 122.694 120.570 -0.009 0.000 2.556 48 I HA 0.293 4.468 4.170 0.008 0.000 0.284 48 I C 1.830 177.964 176.117 0.028 0.000 1.114 48 I CA 1.123 62.411 61.300 -0.020 0.000 1.418 48 I CB 1.277 39.244 38.000 -0.055 0.000 1.394 48 I HN 0.307 nan 8.210 nan 0.000 0.552 49 T N 3.214 117.799 114.554 0.051 0.000 2.959 49 T HA 0.261 4.616 4.350 0.008 0.000 0.254 49 T C 0.107 174.839 174.700 0.053 0.000 1.003 49 T CA -0.199 61.947 62.100 0.076 0.000 0.950 49 T CB 0.212 69.166 68.868 0.142 0.000 1.090 49 T HN 0.396 nan 8.240 nan 0.000 0.503 50 L N 1.630 122.875 121.223 0.037 0.000 2.307 50 L HA 0.729 5.073 4.340 0.008 0.000 0.284 50 L C -1.561 175.324 176.870 0.024 0.000 1.023 50 L CA -1.407 53.453 54.840 0.033 0.000 0.810 50 L CB 1.445 43.525 42.059 0.035 0.000 1.231 50 L HN 0.179 nan 8.230 nan 0.000 0.423 51 I N 3.727 124.312 120.570 0.025 0.000 2.498 51 I HA 0.315 4.490 4.170 0.008 0.000 0.290 51 I C -1.263 174.872 176.117 0.031 0.000 1.032 51 I CA -0.560 60.755 61.300 0.025 0.000 1.073 51 I CB 2.106 40.117 38.000 0.019 0.000 1.251 51 I HN 0.559 nan 8.210 nan 0.000 0.426 52 D N 4.020 124.446 120.400 0.044 0.000 2.308 52 D HA 0.565 5.209 4.640 0.008 0.000 0.242 52 D C -0.555 175.794 176.300 0.082 0.000 1.059 52 D CA 0.061 54.087 54.000 0.044 0.000 0.830 52 D CB 1.647 42.477 40.800 0.049 0.000 1.161 52 D HN 0.541 nan 8.370 nan 0.000 0.494 53 T N 1.542 116.124 114.554 0.046 0.000 2.654 53 T HA 0.879 5.234 4.350 0.008 0.000 0.289 53 T C -1.822 172.760 174.700 -0.197 0.000 1.062 53 T CA -0.158 61.985 62.100 0.072 0.000 1.041 53 T CB 1.041 69.950 68.868 0.069 0.000 1.417 53 T HN 0.607 nan 8.240 nan 0.000 0.510 54 A N 0.605 123.181 122.820 -0.406 0.000 2.583 54 A HA 0.681 5.006 4.320 0.008 0.000 0.292 54 A C -2.671 174.691 177.584 -0.370 0.000 1.045 54 A CA -0.933 50.770 52.037 -0.556 0.000 0.672 54 A CB 0.542 18.928 19.000 -1.023 0.000 1.283 54 A HN 0.513 nan 8.150 nan 0.000 0.419 55 P HA -0.105 nan 4.420 nan 0.000 0.216 55 P C 1.676 178.970 177.300 -0.011 0.000 1.150 55 P CA 2.544 65.677 63.100 0.056 0.000 0.837 55 P CB 0.201 32.025 31.700 0.207 0.000 0.786 56 A N -1.746 121.005 122.820 -0.116 0.000 2.015 56 A HA -0.152 4.172 4.320 0.008 0.000 0.219 56 A C 0.406 177.823 177.584 -0.278 0.000 1.163 56 A CA 0.848 52.736 52.037 -0.248 0.000 0.646 56 A CB -1.525 17.401 19.000 -0.123 0.000 0.806 56 A HN 0.102 nan 8.150 nan 0.000 0.448 57 Y N 0.412 120.605 120.300 -0.178 0.000 2.697 57 Y HA 0.395 4.950 4.550 0.007 0.000 0.349 57 Y C 1.606 177.416 175.900 -0.150 0.000 1.120 57 Y CA -0.182 57.860 58.100 -0.097 0.000 1.468 57 Y CB -0.872 37.602 38.460 0.023 0.000 1.182 57 Y HN 0.393 nan 8.280 nan 0.000 0.525 58 G N 2.727 111.461 108.800 -0.111 0.000 2.155 58 G HA2 -0.339 3.626 3.960 0.008 0.000 0.257 58 G HA3 -0.339 3.626 3.960 0.008 0.000 0.257 58 G C 0.245 175.094 174.900 -0.084 0.000 0.983 58 G CA -0.131 44.917 45.100 -0.087 0.000 0.676 58 G HN 0.634 nan 8.290 nan 0.000 0.528 59 F N -1.714 118.101 119.950 -0.224 0.000 3.067 59 F HA -0.088 4.444 4.527 0.008 0.000 0.279 59 F C 1.972 177.693 175.800 -0.131 0.000 0.945 59 F CA 2.276 59.979 58.000 -0.495 0.000 0.948 59 F CB -1.568 37.094 39.000 -0.564 0.000 0.898 59 F HN 1.724 nan 8.300 nan 0.000 0.746 60 G N -1.353 107.490 108.800 0.071 0.000 2.307 60 G HA2 -0.320 3.644 3.960 0.008 0.000 0.210 60 G HA3 -0.320 3.644 3.960 0.008 0.000 0.210 60 G C 0.782 175.745 174.900 0.104 0.000 1.005 60 G CA 0.319 45.500 45.100 0.135 0.000 0.634 60 G HN 0.524 nan 8.290 nan 0.000 0.496 61 Q N 0.724 120.581 119.800 0.095 0.000 2.170 61 Q HA -0.002 4.342 4.340 0.008 0.000 0.203 61 Q C 2.552 178.600 176.000 0.080 0.000 0.976 61 Q CA 2.142 57.996 55.803 0.085 0.000 0.858 61 Q CB -0.226 28.561 28.738 0.082 0.000 0.907 61 Q HN 0.562 nan 8.270 nan 0.000 0.433 62 S N -0.015 115.742 115.700 0.094 0.000 2.368 62 S HA -0.147 4.328 4.470 0.008 0.000 0.224 62 S C 1.552 176.202 174.600 0.084 0.000 1.029 62 S CA 1.223 59.488 58.200 0.108 0.000 0.988 62 S CB -0.076 63.242 63.200 0.196 0.000 0.838 62 S HN 0.439 nan 8.310 nan 0.000 0.462 63 E N 0.443 120.686 120.200 0.072 0.000 2.106 63 E HA -0.129 4.226 4.350 0.008 0.000 0.192 63 E C 2.091 178.721 176.600 0.051 0.000 0.984 63 E CA 1.117 57.550 56.400 0.055 0.000 0.806 63 E CB -0.111 29.619 29.700 0.050 0.000 0.750 63 E HN 0.661 nan 8.360 nan 0.000 0.458 64 E N 0.604 120.839 120.200 0.058 0.000 2.106 64 E HA -0.147 4.208 4.350 0.008 0.000 0.192 64 E C 2.127 178.755 176.600 0.047 0.000 0.984 64 E CA 0.691 57.122 56.400 0.052 0.000 0.806 64 E CB -0.044 29.691 29.700 0.058 0.000 0.750 64 E HN 0.283 nan 8.360 nan 0.000 0.458 65 I N 0.736 121.336 120.570 0.049 0.000 2.315 65 I HA -0.224 3.950 4.170 0.008 0.000 0.248 65 I C 2.273 178.416 176.117 0.044 0.000 1.117 65 I CA 0.700 62.027 61.300 0.045 0.000 1.404 65 I CB -0.069 37.957 38.000 0.042 0.000 1.071 65 I HN -0.015 nan 8.210 nan 0.000 0.419 66 V N 0.858 120.797 119.914 0.042 0.000 2.427 66 V HA -0.168 3.957 4.120 0.008 0.000 0.248 66 V C 2.534 178.648 176.094 0.033 0.000 1.051 66 V CA 2.049 64.370 62.300 0.036 0.000 1.048 66 V CB -1.212 30.631 31.823 0.033 0.000 0.666 66 V HN 0.559 nan 8.190 nan 0.000 0.456 67 G N -0.453 108.364 108.800 0.028 0.000 2.422 67 G HA2 -0.185 3.780 3.960 0.008 0.000 0.218 67 G HA3 -0.185 3.780 3.960 0.008 0.000 0.218 67 G C 1.671 176.587 174.900 0.027 0.000 1.140 67 G CA 0.536 45.648 45.100 0.019 0.000 0.775 67 G HN 0.450 nan 8.290 nan 0.000 0.545 68 K N 0.519 120.941 120.400 0.038 0.000 2.001 68 K HA 0.065 4.389 4.320 0.008 0.000 0.208 68 K C 2.990 179.633 176.600 0.071 0.000 1.048 68 K CA 0.993 57.306 56.287 0.044 0.000 0.932 68 K CB -0.249 32.280 32.500 0.049 0.000 0.715 68 K HN 0.233 nan 8.250 nan 0.000 0.437 69 A N 1.680 124.558 122.820 0.097 0.000 1.883 69 A HA -0.181 4.143 4.320 0.008 0.000 0.217 69 A C 2.063 179.760 177.584 0.188 0.000 1.186 69 A CA 1.428 53.567 52.037 0.171 0.000 0.624 69 A CB -0.515 18.548 19.000 0.105 0.000 0.822 69 A HN 0.133 nan 8.150 nan 0.000 0.444 70 I N -0.330 120.299 120.570 0.099 0.000 2.315 70 I HA -0.155 4.019 4.170 0.008 0.000 0.248 70 I C 2.309 178.453 176.117 0.045 0.000 1.117 70 I CA 1.910 63.255 61.300 0.075 0.000 1.404 70 I CB -1.049 36.971 38.000 0.034 0.000 1.071 70 I HN 0.424 nan 8.210 nan 0.000 0.419 71 K N 0.727 121.139 120.400 0.020 0.000 2.217 71 K HA -0.132 4.193 4.320 0.008 0.000 0.202 71 K C 2.046 178.607 176.600 -0.065 0.000 1.051 71 K CA 1.008 57.287 56.287 -0.014 0.000 0.952 71 K CB 0.135 32.628 32.500 -0.012 0.000 0.736 71 K HN 0.109 nan 8.250 nan 0.000 0.453 72 E N -0.871 119.272 120.200 -0.094 0.000 2.340 72 E HA -0.001 4.353 4.350 0.008 0.000 0.194 72 E C -0.336 175.861 176.600 -0.673 0.000 0.996 72 E CA 0.386 56.596 56.400 -0.317 0.000 0.869 72 E CB 0.365 29.893 29.700 -0.287 0.000 0.835 72 E HN 0.166 nan 8.360 nan 0.000 0.493 76 R N 2.010 122.535 120.500 0.041 0.000 2.105 76 R HA -0.138 4.206 4.340 0.008 0.000 0.239 76 R C 1.291 177.642 176.300 0.084 0.000 1.135 76 R CA 2.597 58.723 56.100 0.044 0.000 0.967 76 R CB 0.012 30.339 30.300 0.047 0.000 0.861 76 R HN 0.628 nan 8.270 nan 0.000 0.442 77 D N -0.745 119.716 120.400 0.102 0.000 2.349 77 D HA -0.094 4.550 4.640 0.008 0.000 0.224 77 D C 0.542 176.888 176.300 0.077 0.000 1.029 77 D CA 0.330 54.401 54.000 0.119 0.000 0.879 77 D CB 0.096 40.948 40.800 0.086 0.000 0.906 77 D HN 0.312 nan 8.370 nan 0.000 0.528 78 Q N 0.517 120.353 119.800 0.060 0.000 2.282 78 Q HA 0.145 4.490 4.340 0.008 0.000 0.206 78 Q C 0.701 176.733 176.000 0.053 0.000 0.878 78 Q CA 0.082 55.913 55.803 0.046 0.000 0.944 78 Q CB 1.698 30.459 28.738 0.038 0.000 1.100 78 Q HN 0.402 nan 8.270 nan 0.000 0.509 79 V N -2.059 117.889 119.914 0.056 0.000 2.823 79 V HA 0.615 4.740 4.120 0.008 0.000 0.312 79 V C -0.482 175.642 176.094 0.050 0.000 1.072 79 V CA -1.228 61.101 62.300 0.048 0.000 0.937 79 V CB 1.858 33.700 31.823 0.031 0.000 1.013 79 V HN -0.104 nan 8.190 nan 0.000 0.430 80 I N 4.996 125.596 120.570 0.050 0.000 2.330 80 I HA 0.466 4.641 4.170 0.008 0.000 0.286 80 I C -0.408 175.726 176.117 0.029 0.000 1.025 80 I CA -0.167 61.164 61.300 0.052 0.000 1.197 80 I CB 1.124 39.162 38.000 0.063 0.000 1.358 80 I HN 0.481 nan 8.210 nan 0.000 0.467 81 L N 6.315 127.540 121.223 0.003 0.000 2.276 81 L HA 0.732 5.076 4.340 0.008 0.000 0.286 81 L C 0.284 177.163 176.870 0.015 0.000 1.061 81 L CA -0.128 54.707 54.840 -0.008 0.000 0.807 81 L CB 1.117 43.143 42.059 -0.055 0.000 1.177 81 L HN 0.676 nan 8.230 nan 0.000 0.429 82 A N 2.627 125.460 122.820 0.022 0.000 2.343 82 A HA 0.834 5.159 4.320 0.008 0.000 0.316 82 A C -0.255 177.340 177.584 0.017 0.000 1.104 82 A CA -0.352 51.703 52.037 0.031 0.000 0.768 82 A CB 1.613 20.625 19.000 0.020 0.000 1.213 82 A HN 0.603 nan 8.150 nan 0.000 0.456 83 T N 0.805 115.381 114.554 0.038 0.000 2.681 83 T HA 0.650 5.004 4.350 0.008 0.000 0.296 83 T C -0.906 173.745 174.700 -0.081 0.000 1.157 83 T CA -0.526 61.570 62.100 -0.006 0.000 1.025 83 T CB 1.135 70.038 68.868 0.058 0.000 1.441 83 T HN 0.714 nan 8.240 nan 0.000 0.504 84 K N 0.035 120.336 120.400 -0.165 0.000 2.349 84 K HA 0.790 5.115 4.320 0.008 0.000 0.243 84 K C -1.129 175.301 176.600 -0.284 0.000 1.058 84 K CA -0.957 55.150 56.287 -0.300 0.000 0.871 84 K CB 1.888 34.164 32.500 -0.375 0.000 1.337 84 K HN 0.568 nan 8.250 nan 0.000 0.469 85 T N -1.397 112.985 114.554 -0.286 0.000 2.821 85 T HA 0.504 4.859 4.350 0.008 0.000 0.306 85 T C -1.392 173.287 174.700 -0.036 0.000 1.313 85 T CA 0.479 62.474 62.100 -0.175 0.000 1.012 85 T CB 1.427 70.085 68.868 -0.351 0.000 1.298 85 T HN 0.871 nan 8.240 nan 0.000 0.502 86 A N 1.425 124.237 122.820 -0.013 0.000 3.568 86 A HA -0.024 4.301 4.320 0.008 0.000 0.216 86 A C -0.412 177.182 177.584 0.016 0.000 1.313 86 A CA 0.503 52.547 52.037 0.013 0.000 1.112 86 A CB -2.312 16.729 19.000 0.068 0.000 1.102 86 A HN 0.730 nan 8.150 nan 0.000 0.791 87 L N 0.554 121.771 121.223 -0.009 0.000 2.356 87 L HA 0.583 4.927 4.340 0.008 0.000 0.277 87 L C -0.310 176.495 176.870 -0.107 0.000 0.996 87 L CA -0.665 54.136 54.840 -0.066 0.000 0.822 87 L CB 1.672 43.691 42.059 -0.067 0.000 1.256 87 L HN 0.434 nan 8.230 nan 0.000 0.413 88 D N 2.146 122.319 120.400 -0.380 0.000 2.506 88 D HA 0.613 5.257 4.640 0.008 0.000 0.254 88 D C -1.452 174.582 176.300 -0.443 0.000 1.089 88 D CA 0.027 53.667 54.000 -0.600 0.000 1.050 88 D CB 2.226 42.577 40.800 -0.748 0.000 1.221 88 D HN 0.345 nan 8.370 nan 0.000 0.589 89 W N 0.026 121.182 121.300 -0.240 0.000 3.213 89 W HA 0.619 5.284 4.660 0.007 0.000 0.318 89 W C -1.611 175.029 176.519 0.202 0.000 1.248 89 W CA -1.083 56.294 57.345 0.054 0.000 1.187 89 W CB 0.670 30.224 29.460 0.157 0.000 1.403 89 W HN 0.228 nan 8.180 nan 0.000 0.556 90 K N 1.962 122.661 120.400 0.499 0.000 2.507 90 K HA 0.400 4.725 4.320 0.008 0.000 0.251 90 K C 0.040 176.757 176.600 0.196 0.000 0.943 90 K CA -0.459 56.003 56.287 0.292 0.000 0.794 90 K CB 1.027 33.667 32.500 0.233 0.000 1.188 90 K HN 0.713 nan 8.250 nan 0.000 0.428 91 N N 4.275 123.045 118.700 0.118 0.000 2.710 91 N HA -0.278 4.467 4.740 0.008 0.000 0.249 91 N C -0.895 174.630 175.510 0.026 0.000 1.059 91 N CA 0.678 53.759 53.050 0.052 0.000 0.720 91 N CB -0.701 37.811 38.487 0.042 0.000 0.983 91 N HN 0.825 nan 8.380 nan 0.000 0.544 92 N N -1.130 117.557 118.700 -0.022 0.000 2.882 92 N HA -0.194 4.551 4.740 0.008 0.000 0.249 92 N C -0.488 175.113 175.510 0.152 0.000 1.079 92 N CA 1.065 54.038 53.050 -0.129 0.000 0.800 92 N CB -0.849 37.572 38.487 -0.110 0.000 1.124 92 N HN 0.714 nan 8.380 nan 0.000 0.557 93 Q N 0.599 120.537 119.800 0.230 0.000 2.331 93 Q HA 0.505 4.850 4.340 0.008 0.000 0.267 93 Q C -0.854 175.382 176.000 0.393 0.000 1.006 93 Q CA -0.705 55.255 55.803 0.262 0.000 0.818 93 Q CB 1.062 29.910 28.738 0.184 0.000 1.276 93 Q HN 0.093 nan 8.270 nan 0.000 0.450 94 L N 4.875 126.286 121.223 0.314 0.000 2.395 94 L HA 0.555 4.900 4.340 0.008 0.000 0.269 94 L C -0.517 176.508 176.870 0.259 0.000 1.133 94 L CA 0.265 55.263 54.840 0.263 0.000 0.812 94 L CB 0.648 42.776 42.059 0.115 0.000 1.125 94 L HN 0.618 nan 8.230 nan 0.000 0.452 95 F N -0.539 119.443 119.950 0.053 0.000 2.719 95 F HA 0.632 5.163 4.527 0.007 0.000 0.309 95 F C -0.703 175.089 175.800 -0.014 0.000 1.138 95 F CA -1.476 56.509 58.000 -0.025 0.000 0.943 95 F CB 1.094 40.081 39.000 -0.021 0.000 1.304 95 F HN 0.266 nan 8.300 nan 0.000 0.445 96 R N 1.248 121.830 120.500 0.137 0.000 2.491 96 R HA 0.312 4.656 4.340 0.008 0.000 0.283 96 R C -1.072 175.347 176.300 0.197 0.000 1.072 96 R CA -0.304 55.848 56.100 0.086 0.000 1.048 96 R CB 0.260 30.601 30.300 0.069 0.000 0.983 96 R HN 0.946 nan 8.270 nan 0.000 0.450 97 H N 0.727 119.800 119.070 0.005 0.000 2.941 97 H HA 0.232 4.792 4.556 0.007 0.000 0.291 97 H C -0.966 174.375 175.328 0.022 0.000 1.361 97 H CA -0.316 55.749 56.048 0.028 0.000 1.606 97 H CB 0.886 30.622 29.762 -0.044 0.000 1.848 97 H HN 0.799 nan 8.280 nan 0.000 0.601 98 A N 3.984 126.923 122.820 0.199 0.000 2.684 98 A HA 0.193 4.518 4.320 0.008 0.000 0.288 98 A C -0.019 177.612 177.584 0.078 0.000 1.337 98 A CA -0.504 51.596 52.037 0.104 0.000 0.946 98 A CB -0.480 18.599 19.000 0.132 0.000 1.093 98 A HN 0.651 nan 8.150 nan 0.000 0.543 99 N N -0.364 118.365 118.700 0.047 0.000 2.483 99 N HA 0.304 5.049 4.740 0.008 0.000 0.269 99 N C 1.215 176.723 175.510 -0.003 0.000 1.209 99 N CA -0.438 52.636 53.050 0.039 0.000 0.969 99 N CB 0.599 39.130 38.487 0.074 0.000 1.173 99 N HN 0.409 nan 8.380 nan 0.000 0.475 100 R N 1.343 121.855 120.500 0.019 0.000 2.096 100 R HA -0.211 4.134 4.340 0.008 0.000 0.240 100 R C 1.642 177.941 176.300 -0.001 0.000 1.139 100 R CA 1.894 58.004 56.100 0.017 0.000 0.952 100 R CB -0.449 29.864 30.300 0.022 0.000 0.854 100 R HN 0.721 nan 8.270 nan 0.000 0.436 101 A N 0.885 123.700 122.820 -0.009 0.000 1.940 101 A HA -0.222 4.103 4.320 0.008 0.000 0.219 101 A C 2.170 179.720 177.584 -0.057 0.000 1.176 101 A CA 1.766 53.791 52.037 -0.020 0.000 0.631 101 A CB -0.561 18.436 19.000 -0.006 0.000 0.814 101 A HN 0.381 nan 8.150 nan 0.000 0.446 102 R N 0.293 120.718 120.500 -0.125 0.000 2.075 102 R HA 0.046 4.391 4.340 0.008 0.000 0.232 102 R C 1.719 177.951 176.300 -0.114 0.000 1.126 102 R CA 1.737 57.709 56.100 -0.212 0.000 0.963 102 R CB -0.747 29.244 30.300 -0.515 0.000 0.858 102 R HN 0.544 nan 8.270 nan 0.000 0.435 103 I N -0.168 120.369 120.570 -0.055 0.000 2.252 103 I HA -0.208 3.967 4.170 0.008 0.000 0.245 103 I C 1.917 178.073 176.117 0.065 0.000 1.102 103 I CA 0.932 62.251 61.300 0.032 0.000 1.385 103 I CB -0.192 37.850 38.000 0.070 0.000 1.064 103 I HN -0.021 nan 8.210 nan 0.000 0.414 104 V N 0.853 120.786 119.914 0.032 0.000 2.594 104 V HA -0.266 3.858 4.120 0.008 0.000 0.253 104 V C 2.435 178.537 176.094 0.013 0.000 1.069 104 V CA 1.979 64.295 62.300 0.027 0.000 1.082 104 V CB -0.597 31.234 31.823 0.014 0.000 0.680 104 V HN 0.506 nan 8.190 nan 0.000 0.469 105 E N 0.006 120.205 120.200 -0.002 0.000 2.086 105 E HA -0.173 4.181 4.350 0.008 0.000 0.190 105 E C 2.160 178.761 176.600 0.002 0.000 0.975 105 E CA 0.834 57.227 56.400 -0.011 0.000 0.813 105 E CB -0.010 29.668 29.700 -0.036 0.000 0.768 105 E HN 0.655 nan 8.360 nan 0.000 0.457 106 E N 0.235 120.444 120.200 0.014 0.000 2.150 106 E HA -0.141 4.214 4.350 0.008 0.000 0.193 106 E C 2.135 178.796 176.600 0.102 0.000 0.985 106 E CA 0.806 57.237 56.400 0.052 0.000 0.814 106 E CB 0.137 29.873 29.700 0.060 0.000 0.752 106 E HN 0.156 nan 8.360 nan 0.000 0.466 107 V N 1.531 121.506 119.914 0.100 0.000 2.427 107 V HA -0.204 3.921 4.120 0.008 0.000 0.248 107 V C 1.951 178.027 176.094 -0.029 0.000 1.051 107 V CA 1.721 64.026 62.300 0.008 0.000 1.048 107 V CB -0.087 31.681 31.823 -0.090 0.000 0.666 107 V HN 0.173 nan 8.190 nan 0.000 0.456 108 E N 0.095 120.290 120.200 -0.008 0.000 2.152 108 E HA -0.120 4.235 4.350 0.008 0.000 0.192 108 E C 2.005 178.608 176.600 0.006 0.000 0.983 108 E CA 0.878 57.272 56.400 -0.009 0.000 0.818 108 E CB -0.454 29.244 29.700 -0.005 0.000 0.758 108 E HN 0.597 nan 8.360 nan 0.000 0.467 109 N N 0.529 119.242 118.700 0.021 0.000 2.244 109 N HA -0.053 4.692 4.740 0.008 0.000 0.183 109 N C 1.805 177.343 175.510 0.046 0.000 1.016 109 N CA 0.733 53.805 53.050 0.037 0.000 0.866 109 N CB -0.163 38.352 38.487 0.046 0.000 0.980 109 N HN -0.028 nan 8.380 nan 0.000 0.430 110 S N 0.767 116.496 115.700 0.048 0.000 2.387 110 S HA 0.121 4.595 4.470 0.008 0.000 0.226 110 S C 2.052 176.658 174.600 0.011 0.000 1.026 110 S CA 0.328 58.557 58.200 0.048 0.000 0.972 110 S CB -0.041 63.208 63.200 0.083 0.000 0.814 110 S HN 0.227 nan 8.310 nan 0.000 0.477 111 L N 1.056 122.270 121.223 -0.015 0.000 2.131 111 L HA -0.132 4.213 4.340 0.008 0.000 0.210 111 L C 2.458 179.320 176.870 -0.013 0.000 1.092 111 L CA 1.088 55.909 54.840 -0.031 0.000 0.759 111 L CB -0.349 41.687 42.059 -0.039 0.000 0.903 111 L HN 0.186 nan 8.230 nan 0.000 0.435 112 K N 0.637 121.038 120.400 0.003 0.000 2.007 112 K HA -0.115 4.209 4.320 0.008 0.000 0.206 112 K C 2.169 178.780 176.600 0.018 0.000 1.047 112 K CA 1.432 57.725 56.287 0.011 0.000 0.937 112 K CB -0.097 32.415 32.500 0.019 0.000 0.718 112 K HN 0.051 nan 8.250 nan 0.000 0.438 113 R N -0.051 120.466 120.500 0.029 0.000 2.096 113 R HA -0.037 4.307 4.340 0.008 0.000 0.235 113 R C 2.115 178.429 176.300 0.023 0.000 1.127 113 R CA 1.484 57.606 56.100 0.036 0.000 0.968 113 R CB -0.323 30.009 30.300 0.054 0.000 0.861 113 R HN 0.206 nan 8.270 nan 0.000 0.440 114 L N 0.504 121.733 121.223 0.009 0.000 2.492 114 L HA 0.012 4.357 4.340 0.008 0.000 0.223 114 L C 0.180 177.038 176.870 -0.019 0.000 1.132 114 L CA 0.224 55.060 54.840 -0.008 0.000 0.850 114 L CB -0.130 41.913 42.059 -0.027 0.000 0.966 114 L HN 0.231 nan 8.230 nan 0.000 0.454 115 Q N 0.500 120.293 119.800 -0.013 0.000 2.459 115 Q HA -0.196 4.149 4.340 0.008 0.000 0.322 115 Q C 0.062 176.046 176.000 -0.028 0.000 1.427 115 Q CA 0.808 56.603 55.803 -0.013 0.000 0.861 115 Q CB -1.681 27.053 28.738 -0.006 0.000 1.137 115 Q HN 0.438 nan 8.270 nan 0.000 0.394 116 T N -1.321 113.208 114.554 -0.041 0.000 2.739 116 T HA 0.382 4.737 4.350 0.008 0.000 0.303 116 T C -0.949 173.732 174.700 -0.031 0.000 1.389 116 T CA -0.017 62.050 62.100 -0.056 0.000 1.001 116 T CB 1.368 70.144 68.868 -0.154 0.000 1.436 116 T HN 0.297 nan 8.240 nan 0.000 0.500 117 D N 0.187 120.603 120.400 0.026 0.000 2.402 117 D HA 0.271 4.916 4.640 0.008 0.000 0.216 117 D C -0.138 176.259 176.300 0.161 0.000 1.128 117 D CA -0.083 53.963 54.000 0.077 0.000 0.833 117 D CB -0.266 40.589 40.800 0.091 0.000 0.971 117 D HN 0.555 nan 8.370 nan 0.000 0.503 118 Y N -1.847 118.433 120.300 -0.033 0.000 2.565 118 Y HA 0.526 5.080 4.550 0.007 0.000 0.330 118 Y C -2.070 173.809 175.900 -0.035 0.000 1.150 118 Y CA -1.724 56.351 58.100 -0.041 0.000 1.055 118 Y CB 0.802 39.244 38.460 -0.030 0.000 1.337 118 Y HN -0.179 nan 8.280 nan 0.000 0.457 119 I N 3.971 124.529 120.570 -0.020 0.000 2.433 119 I HA 0.255 4.429 4.170 0.008 0.000 0.292 119 I C 0.097 176.274 176.117 0.101 0.000 1.001 119 I CA -0.591 60.667 61.300 -0.071 0.000 1.119 119 I CB 1.831 39.779 38.000 -0.086 0.000 1.289 119 I HN 0.825 nan 8.210 nan 0.000 0.438 120 D N 4.147 124.598 120.400 0.085 0.000 2.084 120 D HA -0.061 4.584 4.640 0.008 0.000 0.196 120 D C 0.223 176.607 176.300 0.141 0.000 0.985 120 D CA 1.708 55.805 54.000 0.161 0.000 0.826 120 D CB 0.439 41.313 40.800 0.124 0.000 0.978 120 D HN 0.141 nan 8.370 nan 0.000 0.456 121 L N 0.223 121.520 121.223 0.123 0.000 2.406 121 L HA 0.296 4.641 4.340 0.008 0.000 0.272 121 L C -1.703 175.284 176.870 0.196 0.000 0.980 121 L CA -0.800 54.125 54.840 0.140 0.000 0.831 121 L CB 1.873 43.985 42.059 0.089 0.000 1.253 121 L HN -0.198 nan 8.230 nan 0.000 0.406 122 Y N 3.715 124.037 120.300 0.037 0.000 2.341 122 Y HA 0.671 5.226 4.550 0.008 0.000 0.337 122 Y C -0.749 175.143 175.900 -0.013 0.000 1.014 122 Y CA -0.531 57.578 58.100 0.015 0.000 1.111 122 Y CB 1.524 40.011 38.460 0.044 0.000 1.194 122 Y HN 0.669 nan 8.280 nan 0.000 0.462 123 Q N 3.659 123.297 119.800 -0.270 0.000 2.375 123 Q HA 0.579 4.924 4.340 0.008 0.000 0.271 123 Q C -1.358 174.441 176.000 -0.335 0.000 1.074 123 Q CA -1.326 54.310 55.803 -0.279 0.000 0.808 123 Q CB 2.697 31.302 28.738 -0.222 0.000 1.327 123 Q HN 0.396 nan 8.270 nan 0.000 0.441 124 V N 2.465 122.230 119.914 -0.248 0.000 2.427 124 V HA -0.024 4.100 4.120 0.008 0.000 0.268 124 V C 1.072 177.155 176.094 -0.018 0.000 1.046 124 V CA 0.201 62.439 62.300 -0.103 0.000 0.970 124 V CB 0.356 32.174 31.823 -0.008 0.000 1.001 124 V HN 0.867 nan 8.190 nan 0.000 0.476 125 H N 3.492 122.530 119.070 -0.053 0.000 2.321 125 H HA -0.047 4.514 4.556 0.007 0.000 0.300 125 H C -0.047 175.251 175.328 -0.050 0.000 1.087 125 H CA 1.652 57.674 56.048 -0.044 0.000 1.319 125 H CB 0.343 30.136 29.762 0.050 0.000 1.379 125 H HN 0.590 nan 8.280 nan 0.000 0.501 126 W N -1.151 120.270 121.300 0.202 0.000 3.137 126 W HA 0.315 4.979 4.660 0.007 0.000 0.324 126 W C -2.510 174.062 176.519 0.088 0.000 1.253 126 W CA -2.098 55.324 57.345 0.127 0.000 1.183 126 W CB 0.863 30.327 29.460 0.007 0.000 1.424 126 W HN -0.108 nan 8.180 nan 0.000 0.566 127 P HA 0.158 nan 4.420 nan 0.000 0.282 127 P C -0.893 176.403 177.300 -0.007 0.000 1.249 127 P CA -0.059 62.931 63.100 -0.183 0.000 0.806 127 P CB 0.991 32.346 31.700 -0.575 0.000 0.984 128 D N 2.428 122.825 120.400 -0.005 0.000 2.453 128 D HA 0.252 4.897 4.640 0.008 0.000 0.238 128 D C -1.832 174.473 176.300 0.008 0.000 1.088 128 D CA -2.366 51.656 54.000 0.036 0.000 0.854 128 D CB 0.901 41.754 40.800 0.089 0.000 1.076 128 D HN 0.038 nan 8.370 nan 0.000 0.533 129 P HA -0.004 nan 4.420 nan 0.000 0.226 129 P C 0.749 178.051 177.300 0.004 0.000 1.146 129 P CA 0.800 63.894 63.100 -0.010 0.000 0.773 129 P CB 0.216 31.908 31.700 -0.013 0.000 0.772 130 L N -2.160 119.074 121.223 0.019 0.000 2.818 130 L HA 0.227 4.571 4.340 0.008 0.000 0.243 130 L C -0.053 176.840 176.870 0.038 0.000 1.185 130 L CA -0.226 54.628 54.840 0.022 0.000 0.988 130 L CB 0.389 42.458 42.059 0.016 0.000 1.292 130 L HN -0.274 nan 8.230 nan 0.000 0.519 131 V N -0.411 119.531 119.914 0.046 0.000 2.808 131 V HA 0.378 4.503 4.120 0.008 0.000 0.308 131 V C -2.354 173.771 176.094 0.052 0.000 1.099 131 V CA -1.486 60.849 62.300 0.058 0.000 0.920 131 V CB 2.303 34.177 31.823 0.085 0.000 1.014 131 V HN -0.001 nan 8.190 nan 0.000 0.425 132 P HA 0.232 nan 4.420 nan 0.000 0.267 132 P C 1.018 178.355 177.300 0.061 0.000 1.209 132 P CA -0.243 62.883 63.100 0.043 0.000 0.763 132 P CB 0.425 32.145 31.700 0.032 0.000 0.816 133 I N 2.283 122.898 120.570 0.076 0.000 2.399 133 I HA -0.211 3.964 4.170 0.008 0.000 0.254 133 I C 1.565 177.724 176.117 0.071 0.000 1.146 133 I CA 1.582 62.957 61.300 0.124 0.000 1.412 133 I CB -1.059 37.041 38.000 0.167 0.000 1.076 133 I HN 0.431 nan 8.210 nan 0.000 0.432 134 E N 0.543 120.760 120.200 0.028 0.000 2.106 134 E HA -0.214 4.140 4.350 0.008 0.000 0.192 134 E C 2.102 178.687 176.600 -0.025 0.000 0.984 134 E CA 0.974 57.363 56.400 -0.018 0.000 0.806 134 E CB -0.154 29.539 29.700 -0.011 0.000 0.750 134 E HN 0.523 nan 8.360 nan 0.000 0.458 135 E N -0.064 120.141 120.200 0.009 0.000 2.047 135 E HA -0.170 4.185 4.350 0.008 0.000 0.191 135 E C 1.598 178.209 176.600 0.018 0.000 0.987 135 E CA 1.728 58.136 56.400 0.013 0.000 0.799 135 E CB 0.031 29.750 29.700 0.031 0.000 0.752 135 E HN 0.170 nan 8.360 nan 0.000 0.449 136 T N 0.660 115.245 114.554 0.052 0.000 2.720 136 T HA -0.150 4.205 4.350 0.008 0.000 0.268 136 T C 1.865 176.584 174.700 0.032 0.000 1.037 136 T CA 1.352 63.507 62.100 0.092 0.000 1.144 136 T CB -0.320 68.665 68.868 0.195 0.000 0.864 136 T HN 0.345 nan 8.240 nan 0.000 0.444 137 A N 1.354 124.101 122.820 -0.121 0.000 1.898 137 A HA -0.089 4.235 4.320 0.008 0.000 0.216 137 A C 2.232 179.656 177.584 -0.267 0.000 1.181 137 A CA 1.747 53.504 52.037 -0.466 0.000 0.620 137 A CB -0.602 17.886 19.000 -0.853 0.000 0.819 137 A HN 0.628 nan 8.150 nan 0.000 0.442 138 E N -0.174 119.937 120.200 -0.148 0.000 2.118 138 E HA -0.097 4.258 4.350 0.008 0.000 0.195 138 E C 1.050 177.632 176.600 -0.031 0.000 0.992 138 E CA 0.996 57.348 56.400 -0.081 0.000 0.804 138 E CB -0.196 29.476 29.700 -0.047 0.000 0.741 138 E HN 0.359 nan 8.360 nan 0.000 0.458 142 E N 1.525 121.775 120.200 0.084 0.000 2.051 142 E HA -0.118 4.237 4.350 0.008 0.000 0.192 142 E C 1.764 178.411 176.600 0.079 0.000 0.991 142 E CA 1.618 58.059 56.400 0.068 0.000 0.799 142 E CB 0.038 29.763 29.700 0.042 0.000 0.748 142 E HN 0.293 nan 8.360 nan 0.000 0.449 143 L N 0.043 121.325 121.223 0.098 0.000 2.131 143 L HA -0.192 4.153 4.340 0.008 0.000 0.210 143 L C 2.485 179.430 176.870 0.124 0.000 1.092 143 L CA 0.940 55.831 54.840 0.085 0.000 0.759 143 L CB -0.396 41.711 42.059 0.081 0.000 0.903 143 L HN 0.215 nan 8.230 nan 0.000 0.435 144 Y N 1.033 121.359 120.300 0.042 0.000 2.220 144 Y HA -0.215 4.340 4.550 0.009 0.000 0.291 144 Y C 2.221 178.142 175.900 0.034 0.000 1.129 144 Y CA 1.487 59.620 58.100 0.054 0.000 1.161 144 Y CB -0.133 38.376 38.460 0.081 0.000 0.997 144 Y HN 0.178 nan 8.280 nan 0.000 0.522 145 D N -0.072 120.322 120.400 -0.010 0.000 2.312 145 D HA -0.029 4.616 4.640 0.008 0.000 0.211 145 D C 1.829 178.065 176.300 -0.106 0.000 0.964 145 D CA 1.096 55.028 54.000 -0.115 0.000 0.877 145 D CB -0.157 40.642 40.800 -0.002 0.000 0.924 145 D HN 0.473 nan 8.370 nan 0.000 0.515 146 A N -0.266 122.518 122.820 -0.060 0.000 2.238 146 A HA 0.420 4.745 4.320 0.008 0.000 0.210 146 A C 1.817 179.361 177.584 -0.067 0.000 1.179 146 A CA 0.968 52.975 52.037 -0.050 0.000 0.827 146 A CB 0.052 19.040 19.000 -0.020 0.000 0.856 146 A HN 0.211 nan 8.150 nan 0.000 0.488 147 G N -0.280 108.462 108.800 -0.098 0.000 2.159 147 G HA2 -0.338 3.627 3.960 0.008 0.000 0.256 147 G HA3 -0.338 3.627 3.960 0.008 0.000 0.256 147 G C 0.963 175.842 174.900 -0.035 0.000 0.977 147 G CA 0.988 46.031 45.100 -0.095 0.000 0.652 147 G HN 0.575 nan 8.290 nan 0.000 0.531 148 K N 0.270 120.664 120.400 -0.011 0.000 2.103 148 K HA 0.261 4.586 4.320 0.008 0.000 0.204 148 K C 1.426 178.043 176.600 0.028 0.000 1.052 148 K CA 1.423 57.713 56.287 0.004 0.000 0.945 148 K CB -0.093 32.392 32.500 -0.025 0.000 0.722 148 K HN 0.848 nan 8.250 nan 0.000 0.443 149 I N -3.711 116.892 120.570 0.056 0.000 2.892 149 I HA 0.385 4.560 4.170 0.008 0.000 0.306 149 I C -0.108 176.121 176.117 0.186 0.000 1.078 149 I CA -1.077 60.288 61.300 0.110 0.000 1.032 149 I CB 2.292 40.353 38.000 0.103 0.000 1.229 149 I HN -0.221 nan 8.210 nan 0.000 0.435 150 R N 2.465 123.092 120.500 0.212 0.000 2.365 150 R HA 0.610 4.954 4.340 0.008 0.000 0.223 150 R C -0.031 176.446 176.300 0.295 0.000 0.899 150 R CA 0.193 56.423 56.100 0.216 0.000 1.059 150 R CB 1.074 31.454 30.300 0.134 0.000 1.086 150 R HN 0.826 nan 8.270 nan 0.000 0.522 151 A N 0.676 123.670 122.820 0.290 0.000 2.612 151 A HA 0.599 4.924 4.320 0.008 0.000 0.293 151 A C -1.432 176.331 177.584 0.298 0.000 1.075 151 A CA -0.682 51.531 52.037 0.293 0.000 0.680 151 A CB 1.305 20.385 19.000 0.133 0.000 1.279 151 A HN 0.061 nan 8.150 nan 0.000 0.411 152 I N 0.875 121.640 120.570 0.325 0.000 2.509 152 I HA 0.692 4.867 4.170 0.008 0.000 0.293 152 I C 0.563 176.668 176.117 -0.020 0.000 1.020 152 I CA -0.430 60.922 61.300 0.088 0.000 1.088 152 I CB 2.384 40.359 38.000 -0.042 0.000 1.267 152 I HN 0.888 nan 8.210 nan 0.000 0.430 153 G N 4.170 112.920 108.800 -0.083 0.000 2.708 153 G HA2 0.763 4.728 3.960 0.008 0.000 0.289 153 G HA3 0.763 4.728 3.960 0.008 0.000 0.289 153 G C -1.349 173.321 174.900 -0.383 0.000 1.416 153 G CA -0.596 44.375 45.100 -0.215 0.000 0.829 153 G HN 0.584 nan 8.290 nan 0.000 0.480 154 V N -2.765 116.843 119.914 -0.510 0.000 3.130 154 V HA 0.950 5.075 4.120 0.008 0.000 0.310 154 V C -0.455 175.365 176.094 -0.456 0.000 1.158 154 V CA -0.900 60.980 62.300 -0.700 0.000 1.029 154 V CB 1.533 32.461 31.823 -1.492 0.000 1.057 154 V HN 1.205 nan 8.190 nan 0.000 0.436 155 S N 1.743 117.251 115.700 -0.319 0.000 2.548 155 S HA 0.574 5.048 4.470 0.008 0.000 0.276 155 S C -0.082 174.492 174.600 -0.044 0.000 1.129 155 S CA -0.098 58.000 58.200 -0.171 0.000 0.931 155 S CB 0.860 63.929 63.200 -0.219 0.000 1.068 155 S HN 1.259 nan 8.310 nan 0.000 0.480 156 N N 1.269 119.910 118.700 -0.098 0.000 2.776 156 N HA -0.149 4.596 4.740 0.008 0.000 0.250 156 N C -1.134 174.430 175.510 0.089 0.000 1.112 156 N CA 0.838 53.810 53.050 -0.129 0.000 0.733 156 N CB -1.450 36.688 38.487 -0.582 0.000 1.097 156 N HN 0.456 nan 8.380 nan 0.000 0.558 157 F N 1.221 121.081 119.950 -0.149 0.000 2.379 157 F HA 0.360 4.891 4.527 0.006 0.000 0.332 157 F C 1.489 177.213 175.800 -0.126 0.000 1.096 157 F CA -0.829 57.099 58.000 -0.119 0.000 1.105 157 F CB 1.106 40.008 39.000 -0.163 0.000 1.189 157 F HN -0.013 nan 8.300 nan 0.000 0.515 158 S N 2.519 118.231 115.700 0.020 0.000 2.652 158 S HA 0.402 4.877 4.470 0.008 0.000 0.270 158 S C 1.241 175.788 174.600 -0.089 0.000 1.243 158 S CA -0.678 57.495 58.200 -0.044 0.000 0.999 158 S CB 0.698 63.868 63.200 -0.050 0.000 0.973 158 S HN 0.581 nan 8.310 nan 0.000 0.544 159 I N 0.926 121.387 120.570 -0.182 0.000 2.264 159 I HA -0.198 3.977 4.170 0.008 0.000 0.248 159 I C 2.353 178.370 176.117 -0.167 0.000 1.111 159 I CA 1.546 62.647 61.300 -0.331 0.000 1.382 159 I CB -0.527 37.274 38.000 -0.332 0.000 1.060 159 I HN 0.676 nan 8.210 nan 0.000 0.418 160 E N 0.691 120.847 120.200 -0.072 0.000 2.051 160 E HA -0.146 4.209 4.350 0.008 0.000 0.192 160 E C 1.074 177.689 176.600 0.025 0.000 0.991 160 E CA 0.822 57.214 56.400 -0.013 0.000 0.799 160 E CB -0.223 29.472 29.700 -0.009 0.000 0.748 160 E HN 0.528 nan 8.360 nan 0.000 0.449 164 T N 1.166 115.807 114.554 0.146 0.000 2.746 164 T HA -0.087 4.268 4.350 0.008 0.000 0.267 164 T C 1.701 176.497 174.700 0.160 0.000 1.039 164 T CA 1.012 63.190 62.100 0.130 0.000 1.142 164 T CB -0.285 68.657 68.868 0.124 0.000 0.866 164 T HN 0.098 nan 8.240 nan 0.000 0.444 165 F N 2.073 122.061 119.950 0.064 0.000 2.113 165 F HA -0.027 4.503 4.527 0.006 0.000 0.297 165 F C 2.378 178.180 175.800 0.003 0.000 1.103 165 F CA 1.210 59.235 58.000 0.042 0.000 1.248 165 F CB -0.099 38.925 39.000 0.041 0.000 0.999 165 F HN -0.081 nan 8.300 nan 0.000 0.475 166 R N -0.027 120.640 120.500 0.278 0.000 2.237 166 R HA -0.029 4.315 4.340 0.008 0.000 0.219 166 R C 2.218 178.540 176.300 0.037 0.000 1.080 166 R CA 0.751 56.939 56.100 0.147 0.000 0.995 166 R CB -0.604 29.783 30.300 0.145 0.000 0.875 166 R HN 0.344 nan 8.270 nan 0.000 0.462 167 A N 0.720 123.557 122.820 0.030 0.000 2.121 167 A HA -0.070 4.254 4.320 0.008 0.000 0.218 167 A C 2.046 179.610 177.584 -0.033 0.000 1.154 167 A CA 1.440 53.480 52.037 0.004 0.000 0.679 167 A CB -0.068 18.942 19.000 0.016 0.000 0.795 167 A HN 0.269 nan 8.150 nan 0.000 0.458 168 V N -6.047 113.816 119.914 -0.085 0.000 3.572 168 V HA 0.727 4.852 4.120 0.008 0.000 0.260 168 V C 0.554 176.557 176.094 -0.152 0.000 1.324 168 V CA 0.577 62.808 62.300 -0.115 0.000 1.068 168 V CB -0.312 31.427 31.823 -0.140 0.000 0.837 168 V HN 0.795 nan 8.190 nan 0.000 0.450 169 A N 1.273 123.964 122.820 -0.216 0.000 2.556 169 A HA 0.913 5.238 4.320 0.008 0.000 0.294 169 A C -3.186 174.312 177.584 -0.143 0.000 1.091 169 A CA -1.625 50.284 52.037 -0.214 0.000 0.704 169 A CB 1.285 20.068 19.000 -0.361 0.000 1.300 169 A HN 0.192 nan 8.150 nan 0.000 0.406 170 P HA 0.486 nan 4.420 nan 0.000 0.277 170 P C -1.238 175.880 177.300 -0.302 0.000 1.240 170 P CA -0.191 62.777 63.100 -0.219 0.000 0.798 170 P CB 1.258 32.792 31.700 -0.277 0.000 0.979 171 L N 3.025 124.066 121.223 -0.305 0.000 2.376 171 L HA 0.345 4.689 4.340 0.008 0.000 0.275 171 L C 0.749 177.412 176.870 -0.346 0.000 0.987 171 L CA -0.276 54.388 54.840 -0.295 0.000 0.828 171 L CB 1.145 43.144 42.059 -0.100 0.000 1.249 171 L HN 0.328 nan 8.230 nan 0.000 0.409 172 H N 1.868 120.898 119.070 -0.066 0.000 2.516 172 H HA 0.311 4.872 4.556 0.008 0.000 0.284 172 H C 0.243 175.536 175.328 -0.059 0.000 0.999 172 H CA 0.927 56.942 56.048 -0.057 0.000 1.303 172 H CB 0.493 30.227 29.762 -0.046 0.000 1.452 172 H HN 0.639 nan 8.280 nan 0.000 0.530 173 T N -0.699 113.859 114.554 0.007 0.000 2.841 173 T HA 0.616 4.971 4.350 0.008 0.000 0.296 173 T C -0.417 174.213 174.700 -0.116 0.000 1.166 173 T CA -0.994 61.084 62.100 -0.037 0.000 1.007 173 T CB 2.230 71.087 68.868 -0.018 0.000 1.253 173 T HN 0.224 nan 8.240 nan 0.000 0.511 174 I N -1.483 119.024 120.570 -0.106 0.000 2.802 174 I HA 0.687 4.861 4.170 0.008 0.000 0.298 174 I C -1.226 174.828 176.117 -0.105 0.000 1.176 174 I CA -1.062 60.152 61.300 -0.143 0.000 1.025 174 I CB 2.510 40.433 38.000 -0.128 0.000 1.243 174 I HN 0.851 nan 8.210 nan 0.000 0.424 175 Q N 6.703 126.439 119.800 -0.108 0.000 2.464 175 Q HA 0.579 4.923 4.340 0.008 0.000 0.256 175 Q C -2.815 173.174 176.000 -0.018 0.000 1.020 175 Q CA -1.596 54.181 55.803 -0.044 0.000 0.716 175 Q CB 2.045 30.770 28.738 -0.022 0.000 1.230 175 Q HN 0.561 nan 8.270 nan 0.000 0.494 176 P HA 0.562 nan 4.420 nan 0.000 0.287 176 P C -2.957 173.995 177.300 -0.580 0.000 1.292 176 P CA -2.152 60.803 63.100 -0.243 0.000 0.879 176 P CB 1.911 33.490 31.700 -0.201 0.000 1.214 177 P HA 0.282 nan 4.420 nan 0.000 0.281 177 P C -1.393 175.799 177.300 -0.180 0.000 1.249 177 P CA -0.001 62.535 63.100 -0.939 0.000 0.810 177 P CB 0.567 31.820 31.700 -0.745 0.000 1.008 178 Y N 2.031 122.204 120.300 -0.212 0.000 2.318 178 Y HA 0.292 4.847 4.550 0.009 0.000 0.317 178 Y C -1.461 174.462 175.900 0.038 0.000 1.290 178 Y CA -0.686 57.387 58.100 -0.045 0.000 1.177 178 Y CB 0.848 39.283 38.460 -0.042 0.000 1.307 178 Y HN 0.736 nan 8.280 nan 0.000 0.428 179 N N 2.510 121.101 118.700 -0.182 0.000 3.355 179 N HA 0.262 5.006 4.740 0.008 0.000 0.238 179 N C -0.763 174.543 175.510 -0.340 0.000 1.466 179 N CA -0.755 52.156 53.050 -0.233 0.000 0.882 179 N CB 0.635 39.039 38.487 -0.139 0.000 1.406 179 N HN 0.440 nan 8.380 nan 0.000 0.500 180 L N -1.133 119.751 121.223 -0.565 0.000 2.137 180 L HA -0.084 4.260 4.340 0.008 0.000 0.213 180 L C 0.694 177.350 176.870 -0.356 0.000 1.085 180 L CA 1.566 55.934 54.840 -0.787 0.000 0.760 180 L CB -0.504 40.962 42.059 -0.989 0.000 0.893 180 L HN 0.507 nan 8.230 nan 0.000 0.434 181 F N -0.602 119.244 119.950 -0.173 0.000 2.727 181 F HA 0.167 4.698 4.527 0.007 0.000 0.302 181 F C 0.502 176.295 175.800 -0.011 0.000 1.097 181 F CA -0.395 57.566 58.000 -0.066 0.000 1.330 181 F CB -0.026 38.911 39.000 -0.104 0.000 1.084 181 F HN 0.047 nan 8.300 nan 0.000 0.578 182 E N 0.039 120.322 120.200 0.138 0.000 2.768 182 E HA 0.278 4.633 4.350 0.008 0.000 0.290 182 E C 0.157 176.864 176.600 0.179 0.000 1.100 182 E CA -0.143 56.347 56.400 0.150 0.000 0.768 182 E CB 0.776 30.564 29.700 0.146 0.000 1.501 182 E HN 0.220 nan 8.360 nan 0.000 0.384 183 R N 1.000 121.626 120.500 0.210 0.000 2.507 183 R HA 0.129 4.474 4.340 0.008 0.000 0.298 183 R C -0.001 176.463 176.300 0.274 0.000 0.999 183 R CA -0.283 56.023 56.100 0.345 0.000 1.082 183 R CB 0.335 30.826 30.300 0.320 0.000 1.246 183 R HN 0.241 nan 8.270 nan 0.000 0.553 187 E N 1.582 121.783 120.200 0.002 0.000 2.076 187 E HA -0.049 4.306 4.350 0.008 0.000 0.190 187 E C 1.899 178.501 176.600 0.004 0.000 0.979 187 E CA 2.054 58.462 56.400 0.014 0.000 0.807 187 E CB 0.295 30.010 29.700 0.025 0.000 0.761 187 E HN 0.383 nan 8.360 nan 0.000 0.454 188 S N -0.884 114.811 115.700 -0.008 0.000 2.918 188 S HA 0.077 4.552 4.470 0.008 0.000 0.264 188 S C 2.017 176.616 174.600 -0.002 0.000 1.078 188 S CA 0.120 58.320 58.200 0.001 0.000 0.918 188 S CB -0.135 63.064 63.200 -0.003 0.000 0.882 188 S HN 0.025 nan 8.310 nan 0.000 0.466 189 V N 2.992 122.881 119.914 -0.042 0.000 2.379 189 V HA 0.042 4.166 4.120 0.008 0.000 0.245 189 V C 2.497 178.576 176.094 -0.025 0.000 1.044 189 V CA 1.786 64.052 62.300 -0.056 0.000 1.036 189 V CB -0.853 30.911 31.823 -0.098 0.000 0.664 189 V HN 0.434 nan 8.190 nan 0.000 0.453 190 L N -0.326 120.846 121.223 -0.086 0.000 2.093 190 L HA -0.092 4.253 4.340 0.008 0.000 0.208 190 L C 0.032 176.877 176.870 -0.043 0.000 1.085 190 L CA 1.555 56.330 54.840 -0.108 0.000 0.755 190 L CB -1.784 40.144 42.059 -0.219 0.000 0.904 190 L HN 0.362 nan 8.230 nan 0.000 0.435 191 P HA -0.218 nan 4.420 nan 0.000 0.217 191 P C 1.412 178.734 177.300 0.037 0.000 1.150 191 P CA 1.224 64.325 63.100 0.001 0.000 0.832 191 P CB -0.056 31.650 31.700 0.010 0.000 0.787 192 Y N 0.761 121.029 120.300 -0.054 0.000 2.224 192 Y HA -0.193 4.359 4.550 0.004 0.000 0.289 192 Y C 2.272 178.141 175.900 -0.051 0.000 1.146 192 Y CA 1.638 59.711 58.100 -0.045 0.000 1.182 192 Y CB -0.911 37.525 38.460 -0.040 0.000 0.983 192 Y HN -0.129 nan 8.280 nan 0.000 0.524 193 A N 0.424 123.320 122.820 0.127 0.000 1.877 193 A HA -0.209 4.115 4.320 0.008 0.000 0.216 193 A C 2.301 179.847 177.584 -0.064 0.000 1.186 193 A CA 1.890 53.945 52.037 0.030 0.000 0.620 193 A CB -0.773 18.240 19.000 0.022 0.000 0.822 193 A HN 0.519 nan 8.150 nan 0.000 0.443 194 K N -0.450 119.914 120.400 -0.061 0.000 2.097 194 K HA -0.191 4.134 4.320 0.008 0.000 0.206 194 K C 1.137 177.684 176.600 -0.088 0.000 1.049 194 K CA 1.709 57.954 56.287 -0.069 0.000 0.933 194 K CB -0.186 32.278 32.500 -0.060 0.000 0.717 194 K HN 0.414 nan 8.250 nan 0.000 0.442 195 D N 0.433 120.762 120.400 -0.118 0.000 2.183 195 D HA -0.105 4.540 4.640 0.008 0.000 0.203 195 D C 1.170 177.374 176.300 -0.160 0.000 0.969 195 D CA 0.820 54.741 54.000 -0.131 0.000 0.842 195 D CB -0.139 40.576 40.800 -0.141 0.000 0.957 195 D HN 0.281 nan 8.370 nan 0.000 0.484 196 N N 0.728 119.293 118.700 -0.226 0.000 2.336 196 N HA -0.005 4.740 4.740 0.008 0.000 0.189 196 N C -0.307 175.133 175.510 -0.117 0.000 1.113 196 N CA 0.118 53.043 53.050 -0.207 0.000 0.858 196 N CB 0.580 38.868 38.487 -0.332 0.000 0.970 196 N HN 0.169 nan 8.380 nan 0.000 0.471 197 K N 0.653 120.998 120.400 -0.092 0.000 3.239 197 K HA -0.133 4.191 4.320 0.008 0.000 0.270 197 K C -0.945 175.635 176.600 -0.033 0.000 1.083 197 K CA 0.454 56.710 56.287 -0.052 0.000 0.782 197 K CB -1.568 30.910 32.500 -0.036 0.000 1.290 197 K HN 0.253 nan 8.250 nan 0.000 0.474 198 I N 0.872 121.419 120.570 -0.038 0.000 2.436 198 I HA 0.145 4.319 4.170 0.008 0.000 0.289 198 I C 0.689 176.796 176.117 -0.017 0.000 1.010 198 I CA -0.795 60.495 61.300 -0.017 0.000 1.098 198 I CB 2.047 40.036 38.000 -0.017 0.000 1.266 198 I HN 0.016 nan 8.210 nan 0.000 0.434 199 T N 3.871 118.421 114.554 -0.006 0.000 2.919 199 T HA 0.276 4.630 4.350 0.008 0.000 0.302 199 T C 0.284 174.970 174.700 -0.024 0.000 1.031 199 T CA -0.317 61.775 62.100 -0.013 0.000 1.127 199 T CB 0.633 69.501 68.868 0.001 0.000 0.952 199 T HN 0.726 nan 8.240 nan 0.000 0.540 200 T N 0.760 115.295 114.554 -0.032 0.000 2.885 200 T HA 0.710 5.064 4.350 0.008 0.000 0.285 200 T C -0.894 173.790 174.700 -0.026 0.000 1.019 200 T CA -1.020 61.054 62.100 -0.043 0.000 1.010 200 T CB 0.917 69.745 68.868 -0.067 0.000 1.022 200 T HN 0.176 nan 8.240 nan 0.000 0.466 201 L N 3.185 124.396 121.223 -0.021 0.000 2.343 201 L HA 0.472 4.816 4.340 0.008 0.000 0.278 201 L C -0.797 176.089 176.870 0.027 0.000 0.996 201 L CA -0.772 54.074 54.840 0.010 0.000 0.831 201 L CB 1.773 43.840 42.059 0.014 0.000 1.232 201 L HN 0.578 nan 8.230 nan 0.000 0.413 202 L N 4.083 125.337 121.223 0.051 0.000 2.275 202 L HA 0.411 4.756 4.340 0.008 0.000 0.288 202 L C -0.215 176.739 176.870 0.140 0.000 1.046 202 L CA -0.669 54.209 54.840 0.064 0.000 0.805 202 L CB 0.542 42.667 42.059 0.110 0.000 1.193 202 L HN 0.555 nan 8.230 nan 0.000 0.426 203 Y N -0.489 119.856 120.300 0.076 0.000 2.387 203 Y HA 0.702 5.256 4.550 0.008 0.000 0.330 203 Y C 0.840 176.813 175.900 0.122 0.000 1.133 203 Y CA -1.402 56.751 58.100 0.088 0.000 1.152 203 Y CB 1.491 39.984 38.460 0.055 0.000 1.215 203 Y HN 0.819 nan 8.280 nan 0.000 0.466 204 G N 1.879 110.924 108.800 0.408 0.000 2.212 204 G HA2 -0.305 3.660 3.960 0.008 0.000 0.255 204 G HA3 -0.305 3.660 3.960 0.008 0.000 0.255 204 G C 0.666 175.655 174.900 0.148 0.000 1.062 204 G CA 0.334 45.623 45.100 0.315 0.000 0.815 204 G HN 0.790 nan 8.290 nan 0.000 0.497 205 S N -0.684 115.070 115.700 0.090 0.000 2.402 205 S HA -0.083 4.392 4.470 0.008 0.000 0.233 205 S C 1.855 176.385 174.600 -0.116 0.000 1.030 205 S CA 1.453 59.642 58.200 -0.019 0.000 1.003 205 S CB -0.088 63.086 63.200 -0.044 0.000 0.813 205 S HN 0.632 nan 8.310 nan 0.000 0.477 206 L N 0.509 121.666 121.223 -0.111 0.000 3.017 206 L HA 0.362 4.707 4.340 0.008 0.000 0.255 206 L C 0.625 177.476 176.870 -0.031 0.000 1.247 206 L CA -0.490 54.262 54.840 -0.147 0.000 1.038 206 L CB 0.037 41.966 42.059 -0.217 0.000 1.380 206 L HN 0.281 nan 8.230 nan 0.000 0.548 207 C N 2.252 121.567 119.300 0.025 0.000 4.028 207 C HA -0.233 4.231 4.460 0.008 0.000 0.300 207 C C 1.669 176.783 174.990 0.207 0.000 1.399 207 C CA 0.714 59.800 59.018 0.114 0.000 2.051 207 C CB -2.055 25.737 27.740 0.086 0.000 1.318 207 C HN 0.917 nan 8.230 nan 0.000 0.696 208 R N -1.877 118.768 120.500 0.241 0.000 3.641 208 R HA -0.225 4.119 4.340 0.008 0.000 0.286 208 R C 1.311 177.797 176.300 0.311 0.000 1.153 208 R CA 1.183 57.475 56.100 0.321 0.000 0.775 208 R CB -1.985 28.471 30.300 0.259 0.000 1.215 208 R HN 2.048 nan 8.270 nan 0.000 0.474 209 G N -1.114 107.824 108.800 0.230 0.000 2.259 209 G HA2 -0.320 3.644 3.960 0.008 0.000 0.217 209 G HA3 -0.320 3.644 3.960 0.008 0.000 0.217 209 G C 0.517 175.529 174.900 0.187 0.000 1.001 209 G CA 0.106 45.331 45.100 0.207 0.000 0.627 209 G HN 0.158 nan 8.290 nan 0.000 0.501 210 L N 0.850 122.209 121.223 0.227 0.000 2.191 210 L HA 0.337 4.682 4.340 0.008 0.000 0.212 210 L C 2.276 179.193 176.870 0.079 0.000 1.103 210 L CA 1.827 56.752 54.840 0.141 0.000 0.769 210 L CB -0.225 41.843 42.059 0.015 0.000 0.908 210 L HN 0.423 nan 8.230 nan 0.000 0.438 211 L N -1.238 119.991 121.223 0.010 0.000 2.629 211 L HA 0.035 4.380 4.340 0.008 0.000 0.230 211 L C 1.872 178.691 176.870 -0.085 0.000 1.151 211 L CA 0.609 55.399 54.840 -0.083 0.000 0.924 211 L CB -0.601 41.327 42.059 -0.218 0.000 1.137 211 L HN 0.346 nan 8.230 nan 0.000 0.457 212 T N -4.592 109.939 114.554 -0.038 0.000 3.009 212 T HA 0.119 4.473 4.350 0.008 0.000 0.258 212 T C 1.559 176.238 174.700 -0.035 0.000 1.063 212 T CA 0.708 62.783 62.100 -0.041 0.000 1.139 212 T CB 0.331 69.201 68.868 0.005 0.000 0.890 212 T HN 0.357 nan 8.240 nan 0.000 0.471 213 G N 2.045 110.833 108.800 -0.021 0.000 2.144 213 G HA2 -0.201 3.764 3.960 0.008 0.000 0.218 213 G HA3 -0.201 3.764 3.960 0.008 0.000 0.218 213 G C -0.053 174.844 174.900 -0.006 0.000 0.988 213 G CA 0.195 45.284 45.100 -0.019 0.000 0.659 213 G HN 0.968 nan 8.290 nan 0.000 0.522 217 E N 0.699 120.833 120.200 -0.111 0.000 2.267 217 E HA -0.146 4.208 4.350 0.008 0.000 0.197 217 E C 1.220 177.919 176.600 0.166 0.000 0.998 217 E CA 1.657 58.014 56.400 -0.070 0.000 0.830 217 E CB 0.125 29.779 29.700 -0.077 0.000 0.751 217 E HN 0.609 nan 8.360 nan 0.000 0.491 218 E N -0.245 120.039 120.200 0.139 0.000 2.609 218 E HA -0.033 4.322 4.350 0.008 0.000 0.208 218 E C -0.893 175.786 176.600 0.132 0.000 1.013 218 E CA -0.526 55.953 56.400 0.131 0.000 1.093 218 E CB -0.451 29.283 29.700 0.057 0.000 1.129 218 E HN 0.236 nan 8.360 nan 0.000 0.450 219 Y N 2.445 122.792 120.300 0.078 0.000 2.319 219 Y HA 0.263 4.818 4.550 0.008 0.000 0.328 219 Y C 0.406 176.191 175.900 -0.193 0.000 1.133 219 Y CA 0.115 58.184 58.100 -0.053 0.000 1.265 219 Y CB 1.056 39.519 38.460 0.004 0.000 1.218 219 Y HN 0.080 nan 8.280 nan 0.000 0.508 220 T N 2.279 116.598 114.554 -0.391 0.000 2.924 220 T HA 0.712 5.066 4.350 0.008 0.000 0.291 220 T C -1.185 173.148 174.700 -0.611 0.000 1.045 220 T CA -0.753 61.139 62.100 -0.346 0.000 1.015 220 T CB 1.362 70.127 68.868 -0.172 0.000 1.103 220 T HN 0.346 nan 8.240 nan 0.000 0.496 221 F N 0.106 120.040 119.950 -0.027 0.000 2.546 221 F HA 0.626 5.158 4.527 0.008 0.000 0.320 221 F C 0.411 176.164 175.800 -0.079 0.000 1.076 221 F CA -1.054 56.914 58.000 -0.055 0.000 0.928 221 F CB 1.941 40.866 39.000 -0.125 0.000 1.189 221 F HN 0.471 nan 8.300 nan 0.000 0.465 222 E N 0.754 121.016 120.200 0.104 0.000 2.221 222 E HA 0.611 4.966 4.350 0.008 0.000 0.268 222 E C 0.578 177.194 176.600 0.025 0.000 0.933 222 E CA -0.054 56.368 56.400 0.038 0.000 0.809 222 E CB 1.743 31.452 29.700 0.015 0.000 1.190 222 E HN 0.774 nan 8.360 nan 0.000 0.406 223 G N 3.009 111.814 108.800 0.008 0.000 2.527 223 G HA2 -0.310 3.655 3.960 0.008 0.000 0.268 223 G HA3 -0.310 3.655 3.960 0.008 0.000 0.268 223 G C 0.185 175.076 174.900 -0.015 0.000 1.175 223 G CA 0.410 45.512 45.100 0.004 0.000 0.962 223 G HN 0.687 nan 8.290 nan 0.000 0.560 224 D N 1.148 121.539 120.400 -0.014 0.000 2.358 224 D HA 0.145 4.789 4.640 0.008 0.000 0.224 224 D C 0.420 176.661 176.300 -0.098 0.000 1.123 224 D CA 0.443 54.430 54.000 -0.022 0.000 0.833 224 D CB -0.250 40.558 40.800 0.013 0.000 0.946 224 D HN 0.443 nan 8.370 nan 0.000 0.505 225 D N 1.761 122.073 120.400 -0.147 0.000 2.520 225 D HA -0.100 4.544 4.640 0.008 0.000 0.243 225 D C 1.880 177.919 176.300 -0.434 0.000 1.160 225 D CA -0.059 53.761 54.000 -0.300 0.000 0.877 225 D CB 0.912 41.580 40.800 -0.219 0.000 1.150 225 D HN 0.298 nan 8.370 nan 0.000 0.494 226 L N 3.053 123.948 121.223 -0.547 0.000 2.261 226 L HA -0.131 4.213 4.340 0.008 0.000 0.216 226 L C 2.010 178.574 176.870 -0.509 0.000 1.114 226 L CA 0.836 55.439 54.840 -0.395 0.000 0.777 226 L CB -0.197 41.603 42.059 -0.432 0.000 0.910 226 L HN 0.248 nan 8.230 nan 0.000 0.440 227 R N 0.448 120.414 120.500 -0.890 0.000 2.285 227 R HA -0.027 4.317 4.340 0.008 0.000 0.213 227 R C 1.506 177.177 176.300 -1.049 0.000 1.068 227 R CA 0.871 56.215 56.100 -1.259 0.000 1.004 227 R CB -0.380 28.642 30.300 -2.129 0.000 0.873 227 R HN 0.523 nan 8.270 nan 0.000 0.467 228 N N -0.168 118.043 118.700 -0.814 0.000 2.515 228 N HA -0.067 4.677 4.740 0.008 0.000 0.185 228 N C 0.555 175.685 175.510 -0.632 0.000 1.109 228 N CA 0.875 53.539 53.050 -0.644 0.000 0.903 228 N CB 0.248 38.378 38.487 -0.595 0.000 0.969 228 N HN 0.391 nan 8.380 nan 0.000 0.450 229 H N -1.415 117.463 119.070 -0.321 0.000 2.893 229 H HA 0.145 4.706 4.556 0.008 0.000 0.270 229 H C -0.251 174.795 175.328 -0.470 0.000 1.095 229 H CA -0.344 55.550 56.048 -0.257 0.000 1.186 229 H CB 0.815 30.511 29.762 -0.110 0.000 1.562 229 H HN 0.079 nan 8.280 nan 0.000 0.536 230 D N 2.388 122.438 120.400 -0.584 0.000 2.312 230 D HA 0.057 4.702 4.640 0.008 0.000 0.252 230 D C -1.642 174.416 176.300 -0.404 0.000 1.150 230 D CA -1.945 51.522 54.000 -0.889 0.000 0.870 230 D CB 2.255 42.657 40.800 -0.664 0.000 1.153 230 D HN 0.017 nan 8.370 nan 0.000 0.457 231 P HA -0.112 nan 4.420 nan 0.000 0.218 231 P C 0.891 178.139 177.300 -0.087 0.000 1.148 231 P CA 1.228 64.237 63.100 -0.152 0.000 0.822 231 P CB 0.303 31.946 31.700 -0.095 0.000 0.784 232 K N -1.602 118.726 120.400 -0.120 0.000 2.283 232 K HA -0.030 4.295 4.320 0.008 0.000 0.202 232 K C 0.752 177.165 176.600 -0.311 0.000 1.048 232 K CA 0.990 57.164 56.287 -0.188 0.000 0.948 232 K CB -0.341 31.844 32.500 -0.525 0.000 0.742 232 K HN 0.220 nan 8.250 nan 0.000 0.458 233 F N 0.920 120.649 119.950 -0.368 0.000 2.660 233 F HA 0.199 4.730 4.527 0.007 0.000 0.297 233 F C 0.287 175.698 175.800 -0.649 0.000 1.132 233 F CA -0.285 57.261 58.000 -0.756 0.000 1.372 233 F CB 0.249 38.807 39.000 -0.736 0.000 1.003 233 F HN -0.140 nan 8.300 nan 0.000 0.524 234 Q N -0.018 119.691 119.800 -0.152 0.000 2.484 234 Q HA 0.395 4.740 4.340 0.008 0.000 0.285 234 Q C -0.398 175.643 176.000 0.068 0.000 1.097 234 Q CA -0.974 54.805 55.803 -0.040 0.000 0.802 234 Q CB 1.612 30.323 28.738 -0.046 0.000 1.444 234 Q HN -0.053 nan 8.270 nan 0.000 0.429 235 K N 1.297 121.743 120.400 0.077 0.000 2.382 235 K HA 0.149 4.474 4.320 0.008 0.000 0.275 235 K C -1.805 174.817 176.600 0.038 0.000 1.009 235 K CA -0.975 55.357 56.287 0.075 0.000 0.970 235 K CB 0.221 32.757 32.500 0.059 0.000 0.934 235 K HN 0.427 nan 8.250 nan 0.000 0.479 236 P HA 0.167 nan 4.420 nan 0.000 0.261 236 P C 0.737 178.041 177.300 0.006 0.000 1.268 236 P CA 0.139 63.248 63.100 0.015 0.000 0.833 236 P CB 0.424 32.118 31.700 -0.009 0.000 1.231 237 R N -0.976 119.538 120.500 0.023 0.000 2.066 237 R HA -0.091 4.253 4.340 0.008 0.000 0.232 237 R C 1.898 178.255 176.300 0.095 0.000 1.131 237 R CA 1.092 57.194 56.100 0.004 0.000 0.955 237 R CB -1.044 29.301 30.300 0.076 0.000 0.851 237 R HN 0.115 nan 8.270 nan 0.000 0.432 238 F N 2.556 122.500 119.950 -0.010 0.000 2.085 238 F HA -0.318 4.213 4.527 0.008 0.000 0.299 238 F C 2.296 178.074 175.800 -0.037 0.000 1.096 238 F CA 1.722 59.715 58.000 -0.012 0.000 1.227 238 F CB -0.427 38.580 39.000 0.012 0.000 0.983 238 F HN -0.088 nan 8.300 nan 0.000 0.482 239 K N 0.132 120.525 120.400 -0.012 0.000 2.147 239 K HA -0.188 4.136 4.320 0.008 0.000 0.205 239 K C 1.972 178.476 176.600 -0.160 0.000 1.049 239 K CA 1.739 57.940 56.287 -0.143 0.000 0.936 239 K CB -0.157 32.293 32.500 -0.084 0.000 0.722 239 K HN 0.406 nan 8.250 nan 0.000 0.446 240 E N -0.637 119.455 120.200 -0.181 0.000 2.072 240 E HA -0.175 4.180 4.350 0.008 0.000 0.190 240 E C 1.915 178.324 176.600 -0.319 0.000 0.982 240 E CA 1.101 57.337 56.400 -0.273 0.000 0.803 240 E CB -0.140 29.332 29.700 -0.380 0.000 0.755 240 E HN 0.347 nan 8.360 nan 0.000 0.453 241 Y N 0.664 120.821 120.300 -0.238 0.000 2.224 241 Y HA -0.183 4.371 4.550 0.007 0.000 0.289 241 Y C 2.158 177.942 175.900 -0.192 0.000 1.146 241 Y CA 0.649 58.552 58.100 -0.328 0.000 1.182 241 Y CB -0.275 37.935 38.460 -0.417 0.000 0.983 241 Y HN 0.038 nan 8.280 nan 0.000 0.524 242 L N -0.951 120.224 121.223 -0.080 0.000 2.046 242 L HA -0.213 4.131 4.340 0.008 0.000 0.208 242 L C 2.683 179.504 176.870 -0.083 0.000 1.077 242 L CA 1.858 56.618 54.840 -0.132 0.000 0.747 242 L CB -1.433 40.449 42.059 -0.295 0.000 0.896 242 L HN 0.194 nan 8.230 nan 0.000 0.432 243 S N -1.056 114.586 115.700 -0.097 0.000 2.368 243 S HA -0.163 4.312 4.470 0.008 0.000 0.225 243 S C 2.154 176.733 174.600 -0.035 0.000 1.030 243 S CA 1.174 59.330 58.200 -0.073 0.000 0.999 243 S CB -0.142 63.004 63.200 -0.090 0.000 0.844 243 S HN 0.455 nan 8.310 nan 0.000 0.459 244 A N 0.735 123.545 122.820 -0.016 0.000 1.930 244 A HA 0.025 4.350 4.320 0.008 0.000 0.217 244 A C 2.308 179.950 177.584 0.097 0.000 1.175 244 A CA 1.617 53.686 52.037 0.053 0.000 0.627 244 A CB -0.960 18.105 19.000 0.109 0.000 0.815 244 A HN 0.447 nan 8.150 nan 0.000 0.443 245 V N 0.853 120.839 119.914 0.120 0.000 2.332 245 V HA -0.318 3.807 4.120 0.008 0.000 0.248 245 V C 2.379 178.485 176.094 0.020 0.000 1.055 245 V CA 2.282 64.632 62.300 0.083 0.000 1.038 245 V CB -1.084 30.783 31.823 0.073 0.000 0.651 245 V HN 0.788 nan 8.190 nan 0.000 0.450 246 N N -0.465 118.237 118.700 0.003 0.000 2.120 246 N HA -0.236 4.508 4.740 0.008 0.000 0.188 246 N C 1.987 177.494 175.510 -0.005 0.000 1.024 246 N CA 1.390 54.434 53.050 -0.010 0.000 0.852 246 N CB 0.003 38.477 38.487 -0.023 0.000 1.003 246 N HN 0.595 nan 8.380 nan 0.000 0.424 247 Q N 0.326 120.126 119.800 -0.002 0.000 2.084 247 Q HA -0.099 4.245 4.340 0.008 0.000 0.202 247 Q C 2.242 178.246 176.000 0.005 0.000 0.978 247 Q CA 1.016 56.819 55.803 0.000 0.000 0.844 247 Q CB -0.007 28.730 28.738 -0.001 0.000 0.898 247 Q HN 0.453 nan 8.270 nan 0.000 0.426 248 L N 0.382 121.607 121.223 0.005 0.000 2.141 248 L HA -0.193 4.152 4.340 0.008 0.000 0.209 248 L C 2.006 178.879 176.870 0.006 0.000 1.094 248 L CA 1.172 56.010 54.840 -0.004 0.000 0.763 248 L CB -0.269 41.769 42.059 -0.036 0.000 0.908 248 L HN 0.246 nan 8.230 nan 0.000 0.437 249 D N -0.158 120.241 120.400 -0.001 0.000 2.117 249 D HA -0.189 4.456 4.640 0.008 0.000 0.198 249 D C 2.211 178.518 176.300 0.011 0.000 0.982 249 D CA 0.996 54.996 54.000 -0.001 0.000 0.828 249 D CB 0.234 41.026 40.800 -0.013 0.000 0.967 249 D HN -0.088 nan 8.370 nan 0.000 0.464 250 K N 0.171 120.576 120.400 0.009 0.000 2.147 250 K HA -0.080 4.244 4.320 0.008 0.000 0.205 250 K C 2.187 178.801 176.600 0.023 0.000 1.049 250 K CA 0.355 56.648 56.287 0.010 0.000 0.936 250 K CB -0.527 31.975 32.500 0.003 0.000 0.722 250 K HN 0.338 nan 8.250 nan 0.000 0.446 251 L N 0.257 121.502 121.223 0.036 0.000 2.072 251 L HA -0.102 4.242 4.340 0.008 0.000 0.205 251 L C 2.167 179.098 176.870 0.101 0.000 1.079 251 L CA 1.398 56.274 54.840 0.060 0.000 0.752 251 L CB -0.296 41.804 42.059 0.068 0.000 0.906 251 L HN 0.075 nan 8.230 nan 0.000 0.436 252 A N -0.335 122.555 122.820 0.116 0.000 1.969 252 A HA -0.216 4.108 4.320 0.008 0.000 0.218 252 A C 2.243 179.891 177.584 0.106 0.000 1.169 252 A CA 1.779 53.917 52.037 0.169 0.000 0.635 252 A CB -0.330 18.758 19.000 0.147 0.000 0.810 252 A HN 0.407 nan 8.150 nan 0.000 0.445 253 K N -0.951 119.480 120.400 0.052 0.000 2.031 253 K HA -0.043 4.281 4.320 0.008 0.000 0.205 253 K C 2.133 178.733 176.600 0.000 0.000 1.049 253 K CA 1.742 58.041 56.287 0.020 0.000 0.939 253 K CB -0.303 32.203 32.500 0.009 0.000 0.717 253 K HN 0.429 nan 8.250 nan 0.000 0.438 254 T N 0.652 115.205 114.554 -0.002 0.000 2.746 254 T HA -0.121 4.234 4.350 0.008 0.000 0.267 254 T C 1.747 176.405 174.700 -0.070 0.000 1.039 254 T CA 1.370 63.454 62.100 -0.027 0.000 1.142 254 T CB -0.100 68.757 68.868 -0.019 0.000 0.866 254 T HN 0.228 nan 8.240 nan 0.000 0.444 255 R N -0.751 119.696 120.500 -0.087 0.000 2.112 255 R HA 0.106 4.451 4.340 0.008 0.000 0.216 255 R C 1.289 177.298 176.300 -0.485 0.000 1.080 255 R CA 0.956 56.885 56.100 -0.286 0.000 0.996 255 R CB 0.019 30.134 30.300 -0.309 0.000 0.902 255 R HN 0.433 nan 8.270 nan 0.000 0.449 256 Y N -1.086 119.179 120.300 -0.058 0.000 2.563 256 Y HA 0.317 4.872 4.550 0.008 0.000 0.250 256 Y C 0.929 176.702 175.900 -0.212 0.000 1.126 256 Y CA 0.060 58.064 58.100 -0.159 0.000 1.231 256 Y CB 1.381 39.660 38.460 -0.301 0.000 1.288 256 Y HN 0.213 nan 8.280 nan 0.000 0.537 257 G N 1.399 110.187 108.800 -0.020 0.000 2.272 257 G HA2 -0.287 3.678 3.960 0.008 0.000 0.280 257 G HA3 -0.287 3.678 3.960 0.008 0.000 0.280 257 G C -0.147 174.719 174.900 -0.056 0.000 1.067 257 G CA 0.296 45.372 45.100 -0.040 0.000 0.902 257 G HN 0.213 nan 8.290 nan 0.000 0.500 258 K N -0.535 119.843 120.400 -0.036 0.000 2.352 258 K HA 0.829 5.154 4.320 0.008 0.000 0.240 258 K C 0.268 176.915 176.600 0.080 0.000 1.017 258 K CA -0.411 55.891 56.287 0.024 0.000 0.851 258 K CB 1.512 33.918 32.500 -0.157 0.000 1.261 258 K HN 0.125 nan 8.250 nan 0.000 0.451 259 S N -0.525 115.229 115.700 0.091 0.000 2.718 259 S HA 0.183 4.658 4.470 0.008 0.000 0.300 259 S C 0.697 175.246 174.600 -0.086 0.000 1.117 259 S CA -0.716 57.427 58.200 -0.095 0.000 1.002 259 S CB 1.641 64.666 63.200 -0.292 0.000 1.092 259 S HN 0.417 nan 8.310 nan 0.000 0.542 260 V N 1.790 121.649 119.914 -0.092 0.000 2.490 260 V HA -0.074 4.051 4.120 0.008 0.000 0.250 260 V C 1.657 177.685 176.094 -0.110 0.000 1.061 260 V CA 1.650 63.906 62.300 -0.074 0.000 1.064 260 V CB -0.557 31.222 31.823 -0.074 0.000 0.670 260 V HN 0.833 nan 8.190 nan 0.000 0.461 261 I N -0.436 120.023 120.570 -0.184 0.000 2.315 261 I HA -0.273 3.902 4.170 0.008 0.000 0.248 261 I C 2.259 178.323 176.117 -0.087 0.000 1.117 261 I CA 2.055 63.239 61.300 -0.193 0.000 1.404 261 I CB -0.218 37.662 38.000 -0.200 0.000 1.071 261 I HN 0.516 nan 8.210 nan 0.000 0.419 262 H N -0.336 118.770 119.070 0.060 0.000 2.395 262 H HA -0.118 4.442 4.556 0.008 0.000 0.299 262 H C 2.105 177.565 175.328 0.220 0.000 1.070 262 H CA 0.775 56.926 56.048 0.172 0.000 1.356 262 H CB 0.158 30.056 29.762 0.227 0.000 1.401 262 H HN 0.271 nan 8.280 nan 0.000 0.524 263 L N 1.053 122.448 121.223 0.287 0.000 2.093 263 L HA -0.069 4.276 4.340 0.008 0.000 0.208 263 L C 2.369 179.280 176.870 0.069 0.000 1.085 263 L CA 1.446 56.422 54.840 0.227 0.000 0.755 263 L CB -0.974 41.185 42.059 0.166 0.000 0.904 263 L HN 0.288 nan 8.230 nan 0.000 0.435 264 A N -0.602 122.201 122.820 -0.029 0.000 1.902 264 A HA -0.160 4.164 4.320 0.008 0.000 0.217 264 A C 2.265 179.832 177.584 -0.027 0.000 1.181 264 A CA 2.017 53.990 52.037 -0.106 0.000 0.623 264 A CB -0.747 18.127 19.000 -0.210 0.000 0.818 264 A HN 0.313 nan 8.150 nan 0.000 0.443 265 V N -0.317 119.577 119.914 -0.034 0.000 2.488 265 V HA -0.154 3.970 4.120 0.008 0.000 0.246 265 V C 2.597 178.688 176.094 -0.006 0.000 1.046 265 V CA 2.089 64.383 62.300 -0.010 0.000 1.053 265 V CB -0.778 31.053 31.823 0.013 0.000 0.679 265 V HN 0.622 nan 8.190 nan 0.000 0.458 266 R N -0.308 120.167 120.500 -0.042 0.000 2.081 266 R HA -0.228 4.117 4.340 0.008 0.000 0.235 266 R C 1.978 178.169 176.300 -0.180 0.000 1.131 266 R CA 2.114 58.073 56.100 -0.235 0.000 0.960 266 R CB -0.819 29.140 30.300 -0.568 0.000 0.856 266 R HN 0.593 nan 8.270 nan 0.000 0.436 267 W N 0.503 121.659 121.300 -0.241 0.000 2.335 267 W HA -0.134 4.531 4.660 0.007 0.000 0.311 267 W C 1.654 178.080 176.519 -0.156 0.000 1.213 267 W CA 1.922 59.149 57.345 -0.197 0.000 1.274 267 W CB -0.265 29.087 29.460 -0.179 0.000 1.148 267 W HN 0.105 nan 8.180 nan 0.000 0.498 268 I N -0.046 120.520 120.570 -0.007 0.000 2.179 268 I HA -0.323 3.852 4.170 0.008 0.000 0.242 268 I C 2.228 178.246 176.117 -0.165 0.000 1.088 268 I CA 1.008 62.232 61.300 -0.126 0.000 1.357 268 I CB -0.839 37.181 38.000 0.033 0.000 1.051 268 I HN -0.035 nan 8.210 nan 0.000 0.409 269 L N 0.224 121.368 121.223 -0.132 0.000 2.191 269 L HA -0.207 4.138 4.340 0.008 0.000 0.212 269 L C 1.349 178.110 176.870 -0.182 0.000 1.103 269 L CA 1.793 56.553 54.840 -0.132 0.000 0.769 269 L CB -0.767 41.220 42.059 -0.120 0.000 0.908 269 L HN 0.242 nan 8.230 nan 0.000 0.438 270 D N -1.252 118.993 120.400 -0.258 0.000 2.358 270 D HA 0.073 4.717 4.640 0.008 0.000 0.224 270 D C 0.500 176.627 176.300 -0.289 0.000 1.123 270 D CA 0.115 53.961 54.000 -0.257 0.000 0.833 270 D CB 0.326 40.964 40.800 -0.269 0.000 0.946 270 D HN 0.291 nan 8.370 nan 0.000 0.505 271 Q N 0.587 120.194 119.800 -0.322 0.000 2.215 271 Q HA 0.406 4.751 4.340 0.008 0.000 0.256 271 Q C -2.334 173.559 176.000 -0.178 0.000 0.972 271 Q CA -2.041 53.579 55.803 -0.305 0.000 0.889 271 Q CB 0.603 29.107 28.738 -0.391 0.000 1.281 271 Q HN -0.065 nan 8.270 nan 0.000 0.456 272 P HA 0.099 nan 4.420 nan 0.000 0.267 272 P C 0.419 177.650 177.300 -0.115 0.000 1.209 272 P CA 0.738 63.773 63.100 -0.109 0.000 0.763 272 P CB 0.265 31.913 31.700 -0.087 0.000 0.816 273 G N 2.362 111.103 108.800 -0.098 0.000 2.155 273 G HA2 -0.141 3.824 3.960 0.008 0.000 0.257 273 G HA3 -0.141 3.824 3.960 0.008 0.000 0.257 273 G C 0.298 175.134 174.900 -0.108 0.000 0.983 273 G CA -0.021 45.020 45.100 -0.098 0.000 0.676 273 G HN 0.864 nan 8.290 nan 0.000 0.528 274 A N -0.023 122.736 122.820 -0.101 0.000 2.256 274 A HA 0.688 5.012 4.320 0.008 0.000 0.317 274 A C 0.777 178.328 177.584 -0.056 0.000 1.318 274 A CA 0.210 52.201 52.037 -0.077 0.000 0.894 274 A CB 0.660 19.631 19.000 -0.048 0.000 1.165 274 A HN 0.138 nan 8.150 nan 0.000 0.525 275 D N 1.773 122.147 120.400 -0.043 0.000 2.369 275 D HA 0.168 4.812 4.640 0.008 0.000 0.231 275 D C 0.122 176.409 176.300 -0.021 0.000 0.967 275 D CA 1.229 55.210 54.000 -0.033 0.000 0.905 275 D CB 0.449 41.233 40.800 -0.026 0.000 1.044 275 D HN 0.556 nan 8.370 nan 0.000 0.487 276 I N 0.983 121.549 120.570 -0.006 0.000 2.478 276 I HA 0.379 4.553 4.170 0.008 0.000 0.287 276 I C -0.829 175.310 176.117 0.037 0.000 1.042 276 I CA -0.885 60.420 61.300 0.009 0.000 1.067 276 I CB 2.309 40.316 38.000 0.011 0.000 1.233 276 I HN -0.185 nan 8.210 nan 0.000 0.431 277 A N 7.714 130.566 122.820 0.053 0.000 2.274 277 A HA 0.757 5.082 4.320 0.008 0.000 0.309 277 A C -0.521 177.141 177.584 0.131 0.000 1.226 277 A CA -0.459 51.632 52.037 0.090 0.000 0.853 277 A CB 0.528 19.580 19.000 0.087 0.000 1.146 277 A HN 0.706 nan 8.150 nan 0.000 0.518 278 L N 2.825 124.137 121.223 0.149 0.000 2.276 278 L HA 0.283 4.628 4.340 0.008 0.000 0.286 278 L C -0.561 176.462 176.870 0.254 0.000 1.061 278 L CA -0.381 54.569 54.840 0.183 0.000 0.807 278 L CB 0.928 43.088 42.059 0.168 0.000 1.177 278 L HN 0.768 nan 8.230 nan 0.000 0.429 279 W N 4.165 125.495 121.300 0.049 0.000 2.362 279 W HA 0.527 5.191 4.660 0.008 0.000 0.316 279 W C -0.128 176.403 176.519 0.019 0.000 1.024 279 W CA -1.453 55.917 57.345 0.042 0.000 1.270 279 W CB 1.729 31.208 29.460 0.031 0.000 1.273 279 W HN 0.473 nan 8.180 nan 0.000 0.424 280 G N 3.502 112.549 108.800 0.413 0.000 2.370 280 G HA2 0.602 4.566 3.960 0.008 0.000 0.272 280 G HA3 0.602 4.566 3.960 0.008 0.000 0.272 280 G C -1.203 173.844 174.900 0.245 0.000 1.208 280 G CA -0.282 44.946 45.100 0.212 0.000 0.856 280 G HN 0.713 nan 8.290 nan 0.000 0.500 281 A N 2.632 125.495 122.820 0.072 0.000 2.515 281 A HA 0.780 5.105 4.320 0.008 0.000 0.298 281 A C 0.550 178.093 177.584 -0.067 0.000 1.059 281 A CA -0.887 51.169 52.037 0.033 0.000 0.698 281 A CB 1.432 20.418 19.000 -0.023 0.000 1.289 281 A HN 0.894 nan 8.150 nan 0.000 0.404 282 R N 0.213 120.676 120.500 -0.062 0.000 2.531 282 R HA 0.420 4.765 4.340 0.008 0.000 0.316 282 R C -0.467 175.807 176.300 -0.043 0.000 0.955 282 R CA -0.093 55.959 56.100 -0.080 0.000 1.120 282 R CB 0.383 30.611 30.300 -0.121 0.000 1.361 282 R HN 0.399 nan 8.270 nan 0.000 0.534 283 K N 0.640 121.025 120.400 -0.026 0.000 2.502 283 K HA 0.350 4.674 4.320 0.008 0.000 0.257 283 K C -2.444 174.139 176.600 -0.027 0.000 0.938 283 K CA -2.291 53.986 56.287 -0.018 0.000 0.819 283 K CB 3.000 35.503 32.500 0.004 0.000 1.333 283 K HN -0.344 nan 8.250 nan 0.000 0.434 284 P HA -0.169 nan 4.420 nan 0.000 0.216 284 P C 0.983 178.261 177.300 -0.035 0.000 1.150 284 P CA 1.170 64.241 63.100 -0.049 0.000 0.843 284 P CB 0.242 31.915 31.700 -0.046 0.000 0.787 285 G N -0.411 108.383 108.800 -0.010 0.000 2.509 285 G HA2 -0.224 3.741 3.960 0.008 0.000 0.218 285 G HA3 -0.224 3.741 3.960 0.008 0.000 0.218 285 G C 1.320 176.239 174.900 0.031 0.000 1.124 285 G CA 0.205 45.310 45.100 0.009 0.000 0.776 285 G HN 0.343 nan 8.290 nan 0.000 0.547 286 Q N -0.897 118.923 119.800 0.034 0.000 2.482 286 Q HA 0.168 4.512 4.340 0.008 0.000 0.209 286 Q C 1.160 177.195 176.000 0.058 0.000 0.961 286 Q CA 0.081 55.940 55.803 0.093 0.000 0.945 286 Q CB 0.166 28.975 28.738 0.118 0.000 1.012 286 Q HN 0.303 nan 8.270 nan 0.000 0.515 287 L N -0.182 121.006 121.223 -0.058 0.000 2.808 287 L HA 0.129 4.473 4.340 0.008 0.000 0.246 287 L C 1.265 178.072 176.870 -0.105 0.000 1.153 287 L CA 0.687 55.408 54.840 -0.198 0.000 0.956 287 L CB 0.381 42.285 42.059 -0.259 0.000 1.270 287 L HN 0.062 nan 8.230 nan 0.000 0.528 288 E N -0.237 119.959 120.200 -0.007 0.000 2.268 288 E HA -0.080 4.274 4.350 0.008 0.000 0.195 288 E C 1.905 178.550 176.600 0.074 0.000 0.995 288 E CA 0.912 57.326 56.400 0.023 0.000 0.836 288 E CB 0.148 29.873 29.700 0.042 0.000 0.763 288 E HN 0.471 nan 8.360 nan 0.000 0.491 289 A N 0.576 123.492 122.820 0.160 0.000 2.238 289 A HA 0.027 4.352 4.320 0.008 0.000 0.208 289 A C 1.912 179.647 177.584 0.251 0.000 1.177 289 A CA 0.112 52.337 52.037 0.314 0.000 0.804 289 A CB -0.245 19.067 19.000 0.520 0.000 0.823 289 A HN 0.156 nan 8.150 nan 0.000 0.482 290 L N 0.328 121.591 121.223 0.067 0.000 2.042 290 L HA -0.219 4.126 4.340 0.008 0.000 0.210 290 L C 2.965 179.849 176.870 0.023 0.000 1.076 290 L CA 1.823 56.658 54.840 -0.007 0.000 0.749 290 L CB -0.375 41.580 42.059 -0.175 0.000 0.893 290 L HN 0.632 nan 8.230 nan 0.000 0.432 291 S N -1.229 114.470 115.700 -0.003 0.000 2.465 291 S HA -0.151 4.323 4.470 0.008 0.000 0.241 291 S C 1.494 176.079 174.600 -0.026 0.000 1.000 291 S CA 0.868 59.062 58.200 -0.010 0.000 0.964 291 S CB -0.271 62.921 63.200 -0.013 0.000 0.763 291 S HN 0.417 nan 8.310 nan 0.000 0.512 292 E N 0.745 120.890 120.200 -0.091 0.000 2.489 292 E HA 0.186 4.540 4.350 0.008 0.000 0.193 292 E C 1.488 178.073 176.600 -0.025 0.000 1.057 292 E CA -0.008 56.262 56.400 -0.215 0.000 0.866 292 E CB -0.069 29.218 29.700 -0.688 0.000 0.916 292 E HN 0.529 nan 8.360 nan 0.000 0.500 293 I N 0.939 121.578 120.570 0.114 0.000 2.500 293 I HA -0.065 4.110 4.170 0.008 0.000 0.252 293 I C 1.050 177.324 176.117 0.262 0.000 1.142 293 I CA 0.745 62.203 61.300 0.262 0.000 1.451 293 I CB -1.207 36.906 38.000 0.188 0.000 1.093 293 I HN -0.124 nan 8.210 nan 0.000 0.430 294 T N 0.789 115.449 114.554 0.176 0.000 2.868 294 T HA 0.428 4.782 4.350 0.008 0.000 0.292 294 T C 1.205 176.052 174.700 0.245 0.000 1.028 294 T CA 0.438 62.625 62.100 0.145 0.000 1.059 294 T CB 1.212 70.125 68.868 0.075 0.000 0.991 294 T HN 0.525 nan 8.240 nan 0.000 0.531 295 G N 0.672 109.579 108.800 0.178 0.000 2.143 295 G HA2 -0.157 3.808 3.960 0.008 0.000 0.249 295 G HA3 -0.157 3.808 3.960 0.008 0.000 0.249 295 G C -0.112 174.968 174.900 0.300 0.000 0.981 295 G CA 0.237 45.452 45.100 0.192 0.000 0.665 295 G HN 0.916 nan 8.290 nan 0.000 0.528 296 W N -1.291 119.985 121.300 -0.041 0.000 3.025 296 W HA 0.809 5.474 4.660 0.009 0.000 0.343 296 W C -0.664 175.800 176.519 -0.091 0.000 1.246 296 W CA -0.579 56.727 57.345 -0.064 0.000 1.178 296 W CB 0.487 29.879 29.460 -0.113 0.000 1.463 296 W HN 0.502 nan 8.180 nan 0.000 0.578 297 T N 1.515 115.994 114.554 -0.125 0.000 2.840 297 T HA 0.498 4.852 4.350 0.008 0.000 0.317 297 T C -0.586 173.985 174.700 -0.216 0.000 1.401 297 T CA -0.749 61.165 62.100 -0.310 0.000 1.028 297 T CB 2.060 70.836 68.868 -0.153 0.000 1.317 297 T HN 0.390 nan 8.240 nan 0.000 0.495 298 L N 2.713 123.795 121.223 -0.235 0.000 2.399 298 L HA 0.581 4.926 4.340 0.008 0.000 0.266 298 L C 0.461 177.343 176.870 0.019 0.000 1.114 298 L CA -0.920 53.877 54.840 -0.071 0.000 0.804 298 L CB 0.663 42.684 42.059 -0.064 0.000 1.146 298 L HN 0.753 nan 8.230 nan 0.000 0.451 299 N N -1.011 117.752 118.700 0.105 0.000 2.592 299 N HA 0.186 4.930 4.740 0.008 0.000 0.292 299 N C 0.450 176.007 175.510 0.079 0.000 1.260 299 N CA -0.682 52.421 53.050 0.088 0.000 0.910 299 N CB 0.994 39.551 38.487 0.117 0.000 1.257 299 N HN 0.433 nan 8.380 nan 0.000 0.569 300 S N -1.014 114.723 115.700 0.061 0.000 2.387 300 S HA -0.185 4.289 4.470 0.008 0.000 0.230 300 S C 1.205 175.847 174.600 0.069 0.000 1.035 300 S CA 1.259 59.492 58.200 0.055 0.000 1.014 300 S CB -0.437 62.788 63.200 0.042 0.000 0.836 300 S HN 0.551 nan 8.310 nan 0.000 0.466 301 E N 0.752 120.998 120.200 0.077 0.000 2.152 301 E HA -0.069 4.285 4.350 0.008 0.000 0.192 301 E C 1.707 178.365 176.600 0.098 0.000 0.983 301 E CA 0.831 57.278 56.400 0.078 0.000 0.818 301 E CB -0.360 29.381 29.700 0.069 0.000 0.758 301 E HN 0.619 nan 8.360 nan 0.000 0.467 302 D N 1.026 121.504 120.400 0.131 0.000 2.117 302 D HA -0.135 4.509 4.640 0.008 0.000 0.198 302 D C 1.969 178.357 176.300 0.147 0.000 0.982 302 D CA 0.768 54.864 54.000 0.160 0.000 0.828 302 D CB -0.150 40.784 40.800 0.224 0.000 0.967 302 D HN 0.202 nan 8.370 nan 0.000 0.464 303 Q N 0.638 120.527 119.800 0.149 0.000 2.135 303 Q HA -0.186 4.158 4.340 0.008 0.000 0.204 303 Q C 2.092 178.175 176.000 0.137 0.000 0.981 303 Q CA 1.080 56.991 55.803 0.180 0.000 0.856 303 Q CB -0.218 28.609 28.738 0.148 0.000 0.902 303 Q HN 0.211 nan 8.270 nan 0.000 0.425 304 K N 1.457 121.918 120.400 0.101 0.000 2.001 304 K HA -0.142 4.183 4.320 0.008 0.000 0.208 304 K C 1.480 178.120 176.600 0.065 0.000 1.048 304 K CA 1.688 58.021 56.287 0.077 0.000 0.932 304 K CB -0.118 32.420 32.500 0.063 0.000 0.715 304 K HN 0.018 nan 8.250 nan 0.000 0.437 305 D N 0.188 120.627 120.400 0.066 0.000 2.264 305 D HA -0.086 4.559 4.640 0.008 0.000 0.208 305 D C 1.895 178.219 176.300 0.040 0.000 0.966 305 D CA 1.020 55.050 54.000 0.051 0.000 0.864 305 D CB 0.053 40.885 40.800 0.054 0.000 0.933 305 D HN 0.334 nan 8.370 nan 0.000 0.499 306 I N 1.111 121.709 120.570 0.045 0.000 2.353 306 I HA -0.184 3.991 4.170 0.008 0.000 0.248 306 I C 1.938 178.051 176.117 -0.007 0.000 1.119 306 I CA 0.514 61.815 61.300 0.001 0.000 1.417 306 I CB -0.065 37.918 38.000 -0.028 0.000 1.078 306 I HN -0.106 nan 8.210 nan 0.000 0.421 307 N N 0.330 119.049 118.700 0.032 0.000 2.244 307 N HA -0.117 4.627 4.740 0.008 0.000 0.183 307 N C 1.796 177.321 175.510 0.025 0.000 1.016 307 N CA 1.483 54.555 53.050 0.036 0.000 0.866 307 N CB -0.376 38.150 38.487 0.065 0.000 0.980 307 N HN 0.302 nan 8.380 nan 0.000 0.430 308 T N 1.633 116.201 114.554 0.023 0.000 2.777 308 T HA 0.077 4.431 4.350 0.008 0.000 0.266 308 T C 2.131 176.835 174.700 0.006 0.000 1.040 308 T CA 0.453 62.562 62.100 0.016 0.000 1.141 308 T CB -0.023 68.855 68.868 0.017 0.000 0.868 308 T HN 0.154 nan 8.240 nan 0.000 0.444 309 I N 0.910 121.483 120.570 0.005 0.000 2.179 309 I HA -0.156 4.019 4.170 0.008 0.000 0.242 309 I C 2.213 178.330 176.117 -0.001 0.000 1.088 309 I CA 1.283 62.583 61.300 0.000 0.000 1.357 309 I CB -0.400 37.602 38.000 0.002 0.000 1.051 309 I HN 0.201 nan 8.210 nan 0.000 0.409 310 L N -0.031 121.198 121.223 0.009 0.000 2.083 310 L HA -0.205 4.139 4.340 0.008 0.000 0.209 310 L C 2.631 179.496 176.870 -0.007 0.000 1.083 310 L CA 1.101 55.953 54.840 0.021 0.000 0.752 310 L CB -0.672 41.411 42.059 0.040 0.000 0.899 310 L HN 0.253 nan 8.230 nan 0.000 0.433 311 E N 0.529 120.727 120.200 -0.003 0.000 2.106 311 E HA -0.153 4.202 4.350 0.008 0.000 0.192 311 E C 1.536 178.122 176.600 -0.024 0.000 0.984 311 E CA 0.988 57.383 56.400 -0.008 0.000 0.806 311 E CB -0.038 29.664 29.700 0.004 0.000 0.750 311 E HN 0.488 nan 8.360 nan 0.000 0.458 312 N N -0.751 117.933 118.700 -0.026 0.000 2.336 312 N HA 0.025 4.769 4.740 0.008 0.000 0.189 312 N C 0.728 176.205 175.510 -0.055 0.000 1.113 312 N CA 0.425 53.455 53.050 -0.035 0.000 0.858 312 N CB 0.764 39.237 38.487 -0.024 0.000 0.970 312 N HN 0.056 nan 8.380 nan 0.000 0.471 313 T N -0.331 114.179 114.554 -0.073 0.000 2.987 313 T HA 0.302 4.657 4.350 0.008 0.000 0.248 313 T C 0.572 175.165 174.700 -0.180 0.000 0.997 313 T CA 0.038 62.072 62.100 -0.110 0.000 1.013 313 T CB 1.142 69.951 68.868 -0.098 0.000 1.077 313 T HN -0.062 nan 8.240 nan 0.000 0.483 314 I N 2.433 122.887 120.570 -0.194 0.000 2.312 314 I HA 0.408 4.583 4.170 0.008 0.000 0.290 314 I C 1.023 177.030 176.117 -0.184 0.000 1.008 314 I CA -0.149 60.978 61.300 -0.287 0.000 1.226 314 I CB 1.219 39.014 38.000 -0.342 0.000 1.371 314 I HN 0.044 nan 8.210 nan 0.000 0.468 315 S N 4.573 120.164 115.700 -0.181 0.000 2.344 315 S HA -0.104 4.371 4.470 0.008 0.000 0.217 315 S C 0.047 174.599 174.600 -0.080 0.000 1.033 315 S CA 1.233 59.367 58.200 -0.111 0.000 1.017 315 S CB -0.056 63.084 63.200 -0.100 0.000 0.941 315 S HN 0.714 nan 8.310 nan 0.000 0.430 316 D N 1.242 121.593 120.400 -0.082 0.000 2.469 316 D HA 0.462 5.107 4.640 0.008 0.000 0.251 316 D C -2.763 173.528 176.300 -0.015 0.000 1.173 316 D CA -1.145 52.833 54.000 -0.036 0.000 0.882 316 D CB 1.009 41.797 40.800 -0.021 0.000 1.129 316 D HN 0.079 nan 8.370 nan 0.000 0.549 317 P HA 0.191 nan 4.420 nan 0.000 0.268 317 P C -0.975 176.374 177.300 0.081 0.000 1.208 317 P CA -0.505 62.633 63.100 0.062 0.000 0.777 317 P CB 0.733 32.475 31.700 0.071 0.000 0.875 318 V N 0.936 120.920 119.914 0.116 0.000 3.087 318 V HA 0.769 4.894 4.120 0.008 0.000 0.306 318 V C 0.044 176.220 176.094 0.135 0.000 1.187 318 V CA -0.298 62.069 62.300 0.113 0.000 0.999 318 V CB 2.144 34.029 31.823 0.103 0.000 1.049 318 V HN 0.733 nan 8.190 nan 0.000 0.431 319 G N 3.415 112.302 108.800 0.145 0.000 2.568 319 G HA2 0.618 4.583 3.960 0.008 0.000 0.293 319 G HA3 0.618 4.583 3.960 0.008 0.000 0.293 319 G C -2.233 172.809 174.900 0.236 0.000 1.347 319 G CA -0.778 44.426 45.100 0.172 0.000 1.039 319 G HN 0.650 nan 8.290 nan 0.000 0.523 320 P HA 0.128 nan 4.420 nan 0.000 0.254 320 P C 0.742 178.208 177.300 0.276 0.000 1.620 320 P CA -0.001 63.315 63.100 0.360 0.000 1.050 320 P CB 0.458 32.356 31.700 0.330 0.000 1.539 321 E N 0.416 120.772 120.200 0.260 0.000 2.463 321 E HA -0.136 4.218 4.350 0.008 0.000 0.201 321 E C 0.795 177.490 176.600 0.157 0.000 1.045 321 E CA 0.103 56.624 56.400 0.202 0.000 0.872 321 E CB -1.076 28.730 29.700 0.176 0.000 0.797 321 E HN 0.351 nan 8.360 nan 0.000 0.538 325 P HA 0.717 nan 4.420 nan 0.000 0.282 325 P C -2.808 174.300 177.300 -0.321 0.000 1.259 325 P CA -1.093 61.730 63.100 -0.461 0.000 0.826 325 P CB 0.915 32.276 31.700 -0.566 0.000 1.064 326 P HA 0.137 nan 4.420 nan 0.000 0.280 326 P C 0.009 177.295 177.300 -0.024 0.000 1.272 326 P CA -0.163 62.887 63.100 -0.082 0.000 0.819 326 P CB 0.696 32.367 31.700 -0.048 0.000 1.122 327 T N -2.168 112.372 114.554 -0.023 0.000 2.770 327 T HA 0.185 4.539 4.350 0.008 0.000 0.281 327 T C 1.514 176.207 174.700 -0.012 0.000 0.981 327 T CA -0.504 61.603 62.100 0.011 0.000 0.955 327 T CB 0.486 69.343 68.868 -0.017 0.000 1.060 327 T HN 0.550 nan 8.240 nan 0.000 0.531 328 R N 0.371 120.851 120.500 -0.035 0.000 2.148 328 R HA -0.026 4.318 4.340 0.008 0.000 0.223 328 R C 1.286 177.406 176.300 -0.299 0.000 1.088 328 R CA 1.395 57.322 56.100 -0.288 0.000 0.985 328 R CB -0.513 29.654 30.300 -0.222 0.000 0.880 328 R HN 0.884 nan 8.270 nan 0.000 0.451 329 E N 1.156 121.257 120.200 -0.167 0.000 2.335 329 E HA 0.054 4.408 4.350 0.008 0.000 0.191 329 E C -0.277 176.252 176.600 -0.118 0.000 1.077 329 E CA -0.042 56.274 56.400 -0.140 0.000 1.010 329 E CB 0.393 30.037 29.700 -0.094 0.000 1.141 329 E HN 0.543 nan 8.360 nan 0.000 0.452 330 E N 0.947 121.068 120.200 -0.132 0.000 2.734 330 E HA 0.202 4.556 4.350 0.008 0.000 0.211 330 E C 0.954 177.493 176.600 -0.103 0.000 0.991 330 E CA 0.024 56.366 56.400 -0.097 0.000 1.065 330 E CB 0.316 29.973 29.700 -0.072 0.000 1.047 330 E HN 0.475 nan 8.360 nan 0.000 0.470 331 I N -4.584 115.899 120.570 -0.145 0.000 5.347 331 I HA 0.274 4.449 4.170 0.008 0.000 0.346 331 I C -1.670 174.365 176.117 -0.137 0.000 1.177 331 I CA -0.536 60.686 61.300 -0.129 0.000 1.553 331 I CB -0.895 37.025 38.000 -0.132 0.000 1.757 331 I HN -0.127 nan 8.210 nan 0.000 0.603 332 P HA 0.512 nan 4.420 nan 0.000 0.330 332 P C 0.194 177.434 177.300 -0.099 0.000 1.377 332 P CA 0.369 63.376 63.100 -0.155 0.000 0.793 332 P CB -0.198 31.384 31.700 -0.197 0.000 1.813 333 G N 0.000 108.748 108.800 -0.086 0.000 5.446 333 G HA2 0.000 3.965 3.960 0.008 0.000 0.244 333 G HA3 0.000 3.965 3.960 0.008 0.000 0.244 333 G CA 0.000 45.063 45.100 -0.062 0.000 0.502 333 G HN 0.000 nan 8.290 nan 0.000 0.925