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 3fv3_1_C DATA FIRST_RESID 1 DATA SEQUENCE DSISLSLINE GPSYASKVSV GSNKQQQTVI IDTGSSDFWV VDSNAQcGKG DATA SEQUENCE VDcKSSGTFT PSSSSSYKNL GAAFTIRYGD GSTSQGTWGK DTVTINGVSI DATA SEQUENCE TGQQIADVTQ TSVDQGILGI GYTSNEAVYD TSGRQTTPNY DNVPVTLKKQ DATA SEQUENCE GKIRTNAYSL YLNSPSAETG TIIFGGVDNA KYSGKLVAEQ VTSSQALTIS DATA SEQUENCE LASVNLKGSS FSFGDGALLD SGTTLTYFPS DFAAQLADKA GARLVQVARD DATA SEQUENCE QYLYFIDcNT DTSGTTVFNF GNGAKITVPN TEYVYQNGDG TcLWGIQPSD DATA SEQUENCE DTILGDNFLR HAYLLYNLDA NTISIAQVKY TTDSSISAV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.332 176.300 0.054 0.000 2.045 1 D CA 0.000 54.022 54.000 0.037 0.000 0.868 1 D CB 0.000 40.818 40.800 0.030 0.000 0.688 2 S N 0.196 115.931 115.700 0.059 0.000 2.599 2 S HA 0.814 5.284 4.470 -0.000 0.000 0.294 2 S C -0.927 173.729 174.600 0.093 0.000 1.094 2 S CA -0.789 57.462 58.200 0.085 0.000 0.931 2 S CB 1.931 65.177 63.200 0.077 0.000 1.093 2 S HN 0.094 nan 8.310 nan 0.000 0.488 3 I N 2.065 122.720 120.570 0.143 0.000 2.448 3 I HA 0.314 4.484 4.170 -0.000 0.000 0.281 3 I C -0.344 175.872 176.117 0.166 0.000 1.027 3 I CA -0.463 60.928 61.300 0.151 0.000 1.111 3 I CB 1.944 40.051 38.000 0.178 0.000 1.236 3 I HN 0.556 nan 8.210 nan 0.000 0.452 4 S N 6.437 122.196 115.700 0.098 0.000 2.537 4 S HA 0.607 5.077 4.470 -0.000 0.000 0.275 4 S C -0.539 174.105 174.600 0.073 0.000 1.272 4 S CA -0.388 57.852 58.200 0.067 0.000 1.050 4 S CB 1.360 64.587 63.200 0.045 0.000 0.961 4 S HN 0.407 nan 8.310 nan 0.000 0.496 5 L N 2.916 124.170 121.223 0.052 0.000 2.438 5 L HA 0.527 4.867 4.340 -0.000 0.000 0.270 5 L C -0.100 176.781 176.870 0.018 0.000 0.972 5 L CA -0.173 54.698 54.840 0.050 0.000 0.831 5 L CB 1.987 44.108 42.059 0.103 0.000 1.273 5 L HN 0.607 nan 8.230 nan 0.000 0.405 6 S N 4.958 120.673 115.700 0.024 0.000 2.549 6 S HA 0.533 5.003 4.470 -0.000 0.000 0.279 6 S C -0.389 174.223 174.600 0.021 0.000 1.321 6 S CA -0.340 57.877 58.200 0.028 0.000 1.054 6 S CB 0.004 63.221 63.200 0.028 0.000 0.899 6 S HN 0.578 nan 8.310 nan 0.000 0.497 7 L N 5.775 127.021 121.223 0.038 0.000 2.287 7 L HA 0.504 4.844 4.340 -0.000 0.000 0.287 7 L C -0.437 176.499 176.870 0.110 0.000 1.022 7 L CA -0.619 54.265 54.840 0.073 0.000 0.814 7 L CB 1.255 43.359 42.059 0.076 0.000 1.217 7 L HN 0.601 nan 8.230 nan 0.000 0.420 8 I N 3.109 123.713 120.570 0.056 0.000 2.352 8 I HA 0.082 4.252 4.170 -0.000 0.000 0.290 8 I C 0.545 176.580 176.117 -0.137 0.000 1.036 8 I CA -0.199 61.090 61.300 -0.018 0.000 1.336 8 I CB 0.615 38.588 38.000 -0.046 0.000 1.407 8 I HN 0.515 nan 8.210 nan 0.000 0.497 9 N N 6.408 124.979 118.700 -0.214 0.000 2.434 9 N HA 0.001 4.741 4.740 -0.000 0.000 0.273 9 N C 0.525 175.791 175.510 -0.407 0.000 1.210 9 N CA 0.388 53.098 53.050 -0.567 0.000 0.992 9 N CB 0.306 38.602 38.487 -0.318 0.000 1.355 9 N HN 0.539 nan 8.380 nan 0.000 0.495 10 E N 1.514 121.453 120.200 -0.434 0.000 2.474 10 E HA 0.158 4.508 4.350 -0.000 0.000 0.195 10 E C 0.901 177.381 176.600 -0.201 0.000 1.039 10 E CA 0.203 56.458 56.400 -0.242 0.000 0.881 10 E CB 0.412 30.005 29.700 -0.179 0.000 0.970 10 E HN 0.798 nan 8.360 nan 0.000 0.486 11 G N 1.893 110.541 108.800 -0.254 0.000 2.130 11 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.222 11 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.222 11 G C -1.666 173.185 174.900 -0.082 0.000 1.694 11 G CA -0.050 44.967 45.100 -0.138 0.000 1.432 11 G HN 0.155 nan 8.290 nan 0.000 0.476 12 P HA 0.362 nan 4.420 nan 0.000 0.245 12 P C 0.459 177.754 177.300 -0.008 0.000 1.206 12 P CA 1.715 64.835 63.100 0.034 0.000 0.781 12 P CB 0.871 32.600 31.700 0.050 0.000 0.994 13 S N -1.744 113.904 115.700 -0.087 0.000 2.643 13 S HA 0.565 5.035 4.470 -0.000 0.000 0.270 13 S C -2.006 172.483 174.600 -0.185 0.000 1.166 13 S CA -0.568 57.612 58.200 -0.033 0.000 0.815 13 S CB 0.590 63.777 63.200 -0.022 0.000 1.139 13 S HN -0.131 nan 8.310 nan 0.000 0.472 14 Y N 0.747 120.998 120.300 -0.082 0.000 2.364 14 Y HA 0.722 5.271 4.550 -0.000 0.000 0.340 14 Y C 0.335 176.173 175.900 -0.103 0.000 0.975 14 Y CA -0.592 57.453 58.100 -0.091 0.000 1.089 14 Y CB 1.921 40.319 38.460 -0.104 0.000 1.192 14 Y HN 0.766 nan 8.280 nan 0.000 0.454 15 A N 1.851 124.680 122.820 0.015 0.000 2.380 15 A HA 0.907 5.227 4.320 -0.000 0.000 0.315 15 A C -0.890 176.679 177.584 -0.026 0.000 1.101 15 A CA -0.660 51.357 52.037 -0.034 0.000 0.771 15 A CB 1.461 20.424 19.000 -0.061 0.000 1.287 15 A HN 0.587 nan 8.150 nan 0.000 0.436 16 S N 0.784 116.454 115.700 -0.050 0.000 2.570 16 S HA 0.510 4.980 4.470 -0.000 0.000 0.286 16 S C -1.005 173.569 174.600 -0.044 0.000 1.099 16 S CA -0.886 57.290 58.200 -0.040 0.000 0.913 16 S CB 1.490 64.663 63.200 -0.044 0.000 1.085 16 S HN 0.593 nan 8.310 nan 0.000 0.480 17 K N 1.567 121.951 120.400 -0.025 0.000 2.276 17 K HA 0.507 4.827 4.320 -0.000 0.000 0.283 17 K C -0.730 175.857 176.600 -0.023 0.000 1.044 17 K CA -0.329 55.949 56.287 -0.015 0.000 0.944 17 K CB 1.170 33.668 32.500 -0.003 0.000 1.012 17 K HN 0.368 nan 8.250 nan 0.000 0.472 18 V N 1.511 121.418 119.914 -0.012 0.000 2.808 18 V HA 0.308 4.428 4.120 -0.000 0.000 0.308 18 V C -1.010 175.116 176.094 0.052 0.000 1.099 18 V CA -0.524 61.768 62.300 -0.012 0.000 0.920 18 V CB 2.345 34.106 31.823 -0.104 0.000 1.014 18 V HN 0.823 nan 8.190 nan 0.000 0.425 19 S N 4.651 120.381 115.700 0.050 0.000 2.525 19 S HA 0.814 5.284 4.470 -0.000 0.000 0.290 19 S C -0.712 173.940 174.600 0.088 0.000 1.152 19 S CA -0.548 57.695 58.200 0.073 0.000 1.072 19 S CB 1.701 64.935 63.200 0.057 0.000 1.027 19 S HN 0.691 nan 8.310 nan 0.000 0.500 20 V N 1.625 121.599 119.914 0.100 0.000 2.656 20 V HA 0.936 5.056 4.120 -0.000 0.000 0.307 20 V C 0.414 176.642 176.094 0.223 0.000 1.051 20 V CA -0.175 62.160 62.300 0.057 0.000 0.893 20 V CB 0.866 32.529 31.823 -0.266 0.000 0.999 20 V HN 1.276 nan 8.190 nan 0.000 0.426 21 G N 3.255 112.181 108.800 0.210 0.000 2.619 21 G HA2 -0.001 3.959 3.960 -0.000 0.000 0.686 21 G HA3 -0.001 3.959 3.960 -0.000 0.000 0.686 21 G C 0.639 175.638 174.900 0.164 0.000 1.256 21 G CA 0.191 45.462 45.100 0.283 0.000 0.826 21 G HN 1.580 nan 8.290 nan 0.000 0.619 22 S N -0.156 115.626 115.700 0.137 0.000 2.402 22 S HA -0.211 4.259 4.470 -0.000 0.000 0.233 22 S C 1.673 176.314 174.600 0.069 0.000 1.030 22 S CA 2.079 60.330 58.200 0.086 0.000 1.003 22 S CB -0.295 62.947 63.200 0.071 0.000 0.813 22 S HN 1.762 nan 8.310 nan 0.000 0.477 23 N N 0.881 119.625 118.700 0.074 0.000 2.276 23 N HA 0.089 4.829 4.740 -0.000 0.000 0.212 23 N C -0.445 175.105 175.510 0.066 0.000 1.127 23 N CA -0.061 53.020 53.050 0.053 0.000 0.834 23 N CB -0.596 37.907 38.487 0.026 0.000 1.014 23 N HN 0.458 nan 8.380 nan 0.000 0.491 24 K N 0.923 121.378 120.400 0.091 0.000 3.490 24 K HA -0.220 4.100 4.320 -0.000 0.000 0.273 24 K C -0.855 175.801 176.600 0.094 0.000 0.916 24 K CA 0.516 56.857 56.287 0.089 0.000 0.718 24 K CB -1.347 31.189 32.500 0.059 0.000 1.477 24 K HN 0.581 nan 8.250 nan 0.000 0.452 25 Q N 1.553 121.438 119.800 0.141 0.000 2.281 25 Q HA 0.042 4.382 4.340 -0.000 0.000 0.267 25 Q C -0.170 175.910 176.000 0.132 0.000 1.053 25 Q CA 0.166 56.054 55.803 0.142 0.000 0.905 25 Q CB 0.574 29.442 28.738 0.216 0.000 1.195 25 Q HN 0.232 nan 8.270 nan 0.000 0.398 26 Q N 2.382 122.234 119.800 0.086 0.000 2.304 26 Q HA 0.105 4.445 4.340 -0.000 0.000 0.260 26 Q C -0.413 175.629 176.000 0.069 0.000 0.965 26 Q CA 0.051 55.894 55.803 0.067 0.000 0.898 26 Q CB 0.764 29.527 28.738 0.042 0.000 1.196 26 Q HN 0.346 nan 8.270 nan 0.000 0.402 27 Q N 1.381 121.221 119.800 0.066 0.000 2.365 27 Q HA 0.416 4.755 4.340 -0.000 0.000 0.269 27 Q C -0.887 175.127 176.000 0.023 0.000 1.061 27 Q CA -0.471 55.364 55.803 0.053 0.000 0.816 27 Q CB 2.155 30.938 28.738 0.075 0.000 1.325 27 Q HN 0.480 nan 8.270 nan 0.000 0.446 28 T N 1.761 116.315 114.554 -0.000 0.000 2.770 28 T HA 0.514 4.864 4.350 -0.000 0.000 0.297 28 T C 0.060 174.727 174.700 -0.055 0.000 0.997 28 T CA -0.510 61.575 62.100 -0.025 0.000 0.949 28 T CB 0.475 69.329 68.868 -0.024 0.000 0.941 28 T HN 0.433 nan 8.240 nan 0.000 0.457 29 V N 1.550 121.419 119.914 -0.075 0.000 2.914 29 V HA 0.689 4.809 4.120 -0.000 0.000 0.314 29 V C -0.167 175.844 176.094 -0.138 0.000 1.084 29 V CA -1.446 60.778 62.300 -0.126 0.000 0.963 29 V CB 1.479 33.242 31.823 -0.099 0.000 1.025 29 V HN 0.764 nan 8.190 nan 0.000 0.432 30 I N 3.768 124.238 120.570 -0.167 0.000 2.556 30 I HA 0.192 4.362 4.170 -0.000 0.000 0.284 30 I C -0.052 175.980 176.117 -0.141 0.000 1.114 30 I CA -0.026 61.194 61.300 -0.133 0.000 1.418 30 I CB 0.708 38.624 38.000 -0.140 0.000 1.394 30 I HN 0.431 nan 8.210 nan 0.000 0.552 31 I N 5.661 126.164 120.570 -0.113 0.000 2.301 31 I HA 0.143 4.313 4.170 -0.000 0.000 0.292 31 I C -0.276 175.748 176.117 -0.155 0.000 1.046 31 I CA 0.171 61.378 61.300 -0.155 0.000 1.282 31 I CB 0.579 38.479 38.000 -0.167 0.000 1.409 31 I HN 0.515 nan 8.210 nan 0.000 0.484 32 D N 4.397 124.702 120.400 -0.158 0.000 2.440 32 D HA 0.177 4.817 4.640 -0.000 0.000 0.252 32 D C 1.110 177.338 176.300 -0.120 0.000 1.180 32 D CA -0.339 53.595 54.000 -0.110 0.000 0.894 32 D CB 1.268 42.034 40.800 -0.056 0.000 1.111 32 D HN 0.595 nan 8.370 nan 0.000 0.544 33 T N -0.240 114.218 114.554 -0.160 0.000 3.118 33 T HA 0.085 4.435 4.350 -0.000 0.000 0.260 33 T C 1.609 176.292 174.700 -0.029 0.000 1.139 33 T CA 0.515 62.515 62.100 -0.168 0.000 1.085 33 T CB 0.163 68.853 68.868 -0.295 0.000 0.934 33 T HN 0.301 nan 8.240 nan 0.000 0.518 34 G N 0.898 109.707 108.800 0.016 0.000 3.042 34 G HA2 0.396 4.356 3.960 -0.000 0.000 0.212 34 G HA3 0.396 4.356 3.960 -0.000 0.000 0.212 34 G C 0.435 175.420 174.900 0.141 0.000 1.166 34 G CA 0.178 45.325 45.100 0.077 0.000 0.767 34 G HN 0.770 nan 8.290 nan 0.000 0.546 35 S N -2.021 113.771 115.700 0.154 0.000 2.685 35 S HA 0.667 5.137 4.470 -0.000 0.000 0.282 35 S C 0.048 174.768 174.600 0.200 0.000 1.159 35 S CA -0.260 58.085 58.200 0.241 0.000 0.833 35 S CB 1.915 65.367 63.200 0.419 0.000 1.151 35 S HN -0.107 nan 8.310 nan 0.000 0.485 36 S N 0.027 115.878 115.700 0.253 0.000 2.733 36 S HA 0.350 4.820 4.470 -0.000 0.000 0.247 36 S C -1.018 173.741 174.600 0.265 0.000 1.043 36 S CA -0.412 57.910 58.200 0.203 0.000 1.066 36 S CB 0.031 63.332 63.200 0.169 0.000 1.045 36 S HN 0.697 nan 8.310 nan 0.000 0.586 37 D N 1.188 121.825 120.400 0.395 0.000 2.256 37 D HA 0.308 4.948 4.640 -0.000 0.000 0.246 37 D C -1.313 175.255 176.300 0.446 0.000 1.042 37 D CA -0.348 53.958 54.000 0.510 0.000 0.841 37 D CB 1.533 42.712 40.800 0.631 0.000 1.223 37 D HN 0.079 nan 8.370 nan 0.000 0.470 38 F N 4.750 124.816 119.950 0.193 0.000 2.391 38 F HA 0.334 4.861 4.527 -0.000 0.000 0.359 38 F C -0.707 175.092 175.800 -0.001 0.000 1.122 38 F CA -1.428 56.588 58.000 0.026 0.000 1.120 38 F CB 0.326 39.323 39.000 -0.005 0.000 1.142 38 F HN 0.318 nan 8.300 nan 0.000 0.483 39 W N 7.608 128.837 121.300 -0.117 0.000 2.864 39 W HA 0.736 5.396 4.660 -0.000 0.000 0.343 39 W C -1.817 174.503 176.519 -0.331 0.000 1.109 39 W CA -1.409 55.684 57.345 -0.419 0.000 1.192 39 W CB 0.660 29.872 29.460 -0.414 0.000 1.426 39 W HN 0.500 nan 8.180 nan 0.000 0.529 40 V N -0.063 119.819 119.914 -0.053 0.000 2.960 40 V HA 0.681 4.801 4.120 -0.000 0.000 0.315 40 V C -0.629 175.625 176.094 0.266 0.000 1.087 40 V CA -1.212 61.047 62.300 -0.067 0.000 0.982 40 V CB 1.104 32.753 31.823 -0.289 0.000 1.039 40 V HN 0.407 nan 8.190 nan 0.000 0.437 41 V N 2.970 123.025 119.914 0.234 0.000 2.427 41 V HA 0.194 4.314 4.120 -0.000 0.000 0.268 41 V C 0.623 176.824 176.094 0.179 0.000 1.046 41 V CA 0.037 62.498 62.300 0.269 0.000 0.970 41 V CB 0.607 32.561 31.823 0.219 0.000 1.001 41 V HN 1.059 nan 8.190 nan 0.000 0.476 42 D N 3.724 124.210 120.400 0.143 0.000 2.443 42 D HA -0.032 4.608 4.640 -0.000 0.000 0.239 42 D C 1.449 177.774 176.300 0.042 0.000 1.136 42 D CA 0.587 54.636 54.000 0.083 0.000 0.879 42 D CB 1.382 42.202 40.800 0.034 0.000 1.195 42 D HN 0.687 nan 8.370 nan 0.000 0.443 43 S N 3.379 119.075 115.700 -0.007 0.000 2.387 43 S HA -0.204 4.266 4.470 -0.000 0.000 0.230 43 S C 1.091 175.681 174.600 -0.017 0.000 1.035 43 S CA 0.882 59.069 58.200 -0.021 0.000 1.014 43 S CB -0.020 63.140 63.200 -0.067 0.000 0.836 43 S HN 0.533 nan 8.310 nan 0.000 0.466 44 N N 2.252 120.937 118.700 -0.026 0.000 2.268 44 N HA 0.410 5.150 4.740 -0.000 0.000 0.204 44 N C 0.343 175.849 175.510 -0.007 0.000 1.124 44 N CA 0.556 53.593 53.050 -0.021 0.000 0.838 44 N CB 0.159 38.626 38.487 -0.033 0.000 0.994 44 N HN 0.620 nan 8.380 nan 0.000 0.489 45 A N 0.762 123.587 122.820 0.009 0.000 2.507 45 A HA 0.036 4.356 4.320 -0.000 0.000 0.235 45 A C 0.486 178.078 177.584 0.012 0.000 1.070 45 A CA 0.237 52.284 52.037 0.017 0.000 0.768 45 A CB 0.353 19.381 19.000 0.046 0.000 1.011 45 A HN 0.124 nan 8.150 nan 0.000 0.502 46 Q N 0.951 120.754 119.800 0.006 0.000 2.431 46 Q HA 0.251 4.591 4.340 -0.000 0.000 0.249 46 Q C -0.674 175.332 176.000 0.010 0.000 1.025 46 Q CA -0.214 55.592 55.803 0.004 0.000 0.835 46 Q CB 1.046 29.781 28.738 -0.005 0.000 1.207 46 Q HN 0.737 nan 8.270 nan 0.000 0.490 47 c N 1.573 120.185 118.600 0.021 0.000 2.679 47 c HA 0.317 4.887 4.570 -0.000 0.000 0.417 47 c C 1.602 175.704 174.090 0.020 0.000 1.302 47 c CA -0.422 55.925 56.329 0.031 0.000 1.973 47 c CB -0.198 42.335 42.510 0.039 0.000 2.715 47 c HN 0.868 nan 8.230 nan 0.000 0.628 48 G N 1.231 110.045 108.800 0.023 0.000 2.664 48 G HA2 0.211 4.171 3.960 -0.000 0.000 0.242 48 G HA3 0.211 4.171 3.960 -0.000 0.000 0.242 48 G C -0.222 174.689 174.900 0.019 0.000 1.225 48 G CA -0.456 44.654 45.100 0.017 0.000 0.849 48 G HN 0.911 nan 8.290 nan 0.000 0.581 49 K N 0.027 120.435 120.400 0.014 0.000 2.447 49 K HA 0.333 4.653 4.320 -0.000 0.000 0.281 49 K C 1.302 177.913 176.600 0.018 0.000 1.031 49 K CA 0.828 57.123 56.287 0.014 0.000 1.019 49 K CB -0.139 32.368 32.500 0.010 0.000 0.918 49 K HN 1.192 nan 8.250 nan 0.000 0.476 50 G N 2.189 111.000 108.800 0.018 0.000 2.155 50 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.257 50 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.257 50 G C -0.240 174.675 174.900 0.025 0.000 0.983 50 G CA 0.223 45.335 45.100 0.020 0.000 0.676 50 G HN 0.497 nan 8.290 nan 0.000 0.528 51 V N 0.701 120.632 119.914 0.029 0.000 2.417 51 V HA 0.492 4.612 4.120 -0.000 0.000 0.291 51 V C -0.060 176.056 176.094 0.037 0.000 1.024 51 V CA -0.532 61.791 62.300 0.037 0.000 0.861 51 V CB 1.878 33.730 31.823 0.048 0.000 0.985 51 V HN 0.226 nan 8.190 nan 0.000 0.436 52 D N 3.354 123.776 120.400 0.035 0.000 2.741 52 D HA 0.107 4.747 4.640 -0.000 0.000 0.233 52 D C 1.249 177.575 176.300 0.042 0.000 1.160 52 D CA -0.268 53.751 54.000 0.032 0.000 1.003 52 D CB 0.300 41.113 40.800 0.023 0.000 1.064 52 D HN 0.759 nan 8.370 nan 0.000 0.503 53 c N 0.794 119.429 118.600 0.058 0.000 2.500 53 c HA 0.201 4.771 4.570 -0.000 0.000 0.273 53 c C 1.628 175.765 174.090 0.079 0.000 1.428 53 c CA -0.193 56.187 56.329 0.085 0.000 1.766 53 c CB -0.516 42.065 42.510 0.119 0.000 1.817 53 c HN 0.286 nan 8.230 nan 0.000 0.543 54 K N 1.931 122.365 120.400 0.056 0.000 2.374 54 K HA 0.055 4.375 4.320 -0.000 0.000 0.196 54 K C 1.964 178.583 176.600 0.032 0.000 1.023 54 K CA 0.864 57.180 56.287 0.048 0.000 1.103 54 K CB 0.118 32.641 32.500 0.038 0.000 0.848 54 K HN 0.713 nan 8.250 nan 0.000 0.528 55 S N -0.331 115.385 115.700 0.026 0.000 2.561 55 S HA 0.015 4.484 4.470 -0.000 0.000 0.225 55 S C 1.237 175.842 174.600 0.008 0.000 0.977 55 S CA 0.313 58.522 58.200 0.014 0.000 0.926 55 S CB 0.137 63.343 63.200 0.010 0.000 0.769 55 S HN -0.053 nan 8.310 nan 0.000 0.533 56 S N 1.216 116.921 115.700 0.009 0.000 2.588 56 S HA 0.633 5.103 4.470 -0.000 0.000 0.245 56 S C 0.514 175.119 174.600 0.008 0.000 1.021 56 S CA -0.066 58.133 58.200 -0.001 0.000 1.006 56 S CB 0.157 63.346 63.200 -0.018 0.000 0.830 56 S HN 1.106 nan 8.310 nan 0.000 0.468 57 G N 1.556 110.368 108.800 0.020 0.000 2.675 57 G HA2 0.030 3.990 3.960 -0.000 0.000 0.686 57 G HA3 0.030 3.990 3.960 -0.000 0.000 0.686 57 G C -0.425 174.506 174.900 0.052 0.000 1.215 57 G CA -0.553 44.567 45.100 0.034 0.000 0.777 57 G HN 0.627 nan 8.290 nan 0.000 0.638 58 T N -1.724 112.869 114.554 0.065 0.000 2.883 58 T HA 0.778 5.128 4.350 -0.000 0.000 0.296 58 T C -0.978 173.806 174.700 0.140 0.000 1.117 58 T CA -0.662 61.493 62.100 0.091 0.000 1.006 58 T CB 2.397 71.299 68.868 0.057 0.000 1.191 58 T HN 1.812 nan 8.240 nan 0.000 0.508 59 F N 1.147 121.076 119.950 -0.035 0.000 2.482 59 F HA 0.637 5.164 4.527 -0.000 0.000 0.331 59 F C -0.506 175.238 175.800 -0.093 0.000 1.115 59 F CA -0.602 57.360 58.000 -0.063 0.000 0.955 59 F CB 2.097 41.048 39.000 -0.082 0.000 1.136 59 F HN 0.708 nan 8.300 nan 0.000 0.452 60 T N 8.571 122.644 114.554 -0.802 0.000 2.947 60 T HA 0.239 4.589 4.350 -0.000 0.000 0.337 60 T C -2.061 171.980 174.700 -1.100 0.000 1.139 60 T CA -1.145 60.533 62.100 -0.704 0.000 0.992 60 T CB 1.219 69.862 68.868 -0.376 0.000 1.043 60 T HN 0.365 nan 8.240 nan 0.000 0.498 61 P HA -0.170 nan 4.420 nan 0.000 0.216 61 P C 1.858 178.838 177.300 -0.534 0.000 1.153 61 P CA 1.018 63.489 63.100 -1.049 0.000 0.858 61 P CB 0.058 31.142 31.700 -1.027 0.000 0.789 62 S N -1.633 113.843 115.700 -0.373 0.000 2.442 62 S HA -0.087 4.383 4.470 -0.000 0.000 0.236 62 S C 1.915 176.418 174.600 -0.162 0.000 1.007 62 S CA 1.397 59.479 58.200 -0.196 0.000 0.965 62 S CB -1.393 61.718 63.200 -0.149 0.000 0.773 62 S HN 0.039 nan 8.310 nan 0.000 0.504 63 S N 1.051 116.615 115.700 -0.226 0.000 2.461 63 S HA 0.161 4.631 4.470 -0.000 0.000 0.228 63 S C 0.909 175.450 174.600 -0.098 0.000 1.005 63 S CA 0.437 58.543 58.200 -0.156 0.000 0.942 63 S CB -0.139 62.949 63.200 -0.186 0.000 0.776 63 S HN 0.590 nan 8.310 nan 0.000 0.514 64 S N 1.631 117.272 115.700 -0.098 0.000 2.422 64 S HA 0.264 4.734 4.470 -0.000 0.000 0.298 64 S C 1.163 175.810 174.600 0.078 0.000 1.118 64 S CA -0.553 57.666 58.200 0.032 0.000 1.083 64 S CB 0.853 64.143 63.200 0.150 0.000 0.971 64 S HN 0.363 nan 8.310 nan 0.000 0.478 65 S N 3.409 119.147 115.700 0.064 0.000 2.507 65 S HA -0.073 4.397 4.470 -0.000 0.000 0.235 65 S C 1.358 176.007 174.600 0.081 0.000 0.988 65 S CA 0.920 59.156 58.200 0.060 0.000 0.944 65 S CB -0.359 62.864 63.200 0.039 0.000 0.762 65 S HN 0.793 nan 8.310 nan 0.000 0.526 66 S N -1.033 114.734 115.700 0.111 0.000 2.540 66 S HA 0.275 4.745 4.470 -0.000 0.000 0.218 66 S C 0.084 174.761 174.600 0.128 0.000 0.977 66 S CA -0.768 57.491 58.200 0.099 0.000 0.918 66 S CB -0.685 62.563 63.200 0.079 0.000 0.806 66 S HN 0.526 nan 8.310 nan 0.000 0.496 67 Y N 3.675 124.019 120.300 0.074 0.000 2.511 67 Y HA 0.365 4.915 4.550 -0.000 0.000 0.332 67 Y C -0.094 175.841 175.900 0.057 0.000 1.177 67 Y CA 0.085 58.241 58.100 0.095 0.000 1.422 67 Y CB 0.479 39.021 38.460 0.137 0.000 1.271 67 Y HN -0.052 nan 8.280 nan 0.000 0.550 68 K N 5.087 125.163 120.400 -0.540 0.000 2.463 68 K HA 0.180 4.500 4.320 -0.000 0.000 0.255 68 K C -1.267 175.037 176.600 -0.494 0.000 0.942 68 K CA -0.984 55.104 56.287 -0.332 0.000 0.814 68 K CB 1.430 33.801 32.500 -0.215 0.000 1.122 68 K HN 0.637 nan 8.250 nan 0.000 0.425 69 N N 3.209 121.842 118.700 -0.112 0.000 2.430 69 N HA 0.130 4.870 4.740 -0.000 0.000 0.265 69 N C 0.435 175.940 175.510 -0.009 0.000 1.100 69 N CA -0.143 52.926 53.050 0.032 0.000 0.961 69 N CB 0.594 39.184 38.487 0.172 0.000 1.075 69 N HN 0.555 nan 8.380 nan 0.000 0.478 70 L N 2.612 123.839 121.223 0.006 0.000 2.567 70 L HA 0.243 4.583 4.340 -0.000 0.000 0.225 70 L C 1.698 178.595 176.870 0.045 0.000 1.119 70 L CA 0.442 55.286 54.840 0.006 0.000 0.871 70 L CB -0.428 41.623 42.059 -0.013 0.000 1.036 70 L HN 0.883 nan 8.230 nan 0.000 0.459 71 G N 0.374 109.222 108.800 0.080 0.000 3.757 71 G HA2 -0.352 3.608 3.960 -0.000 0.000 0.215 71 G HA3 -0.352 3.608 3.960 -0.000 0.000 0.215 71 G C 0.609 175.581 174.900 0.119 0.000 1.411 71 G CA -0.044 45.104 45.100 0.080 0.000 0.896 71 G HN 0.505 nan 8.290 nan 0.000 0.581 72 A N 1.277 124.190 122.820 0.154 0.000 2.561 72 A HA 0.634 4.954 4.320 -0.000 0.000 0.234 72 A C 1.017 178.803 177.584 0.338 0.000 1.055 72 A CA 1.433 53.607 52.037 0.229 0.000 0.756 72 A CB 0.050 19.174 19.000 0.207 0.000 0.986 72 A HN 2.298 nan 8.150 nan 0.000 0.505 73 A N 1.488 124.455 122.820 0.244 0.000 2.388 73 A HA 0.543 4.863 4.320 -0.000 0.000 0.257 73 A C -0.358 177.353 177.584 0.212 0.000 1.095 73 A CA -0.156 51.975 52.037 0.158 0.000 0.791 73 A CB 0.004 19.050 19.000 0.077 0.000 1.029 73 A HN 1.317 nan 8.150 nan 0.000 0.489 74 F N 1.721 121.528 119.950 -0.237 0.000 2.458 74 F HA 0.648 5.175 4.527 -0.000 0.000 0.336 74 F C 0.088 175.735 175.800 -0.254 0.000 1.114 74 F CA -0.042 57.703 58.000 -0.425 0.000 0.987 74 F CB 2.003 40.378 39.000 -1.042 0.000 1.130 74 F HN 0.539 nan 8.300 nan 0.000 0.458 75 T N 7.755 121.768 114.554 -0.901 0.000 2.952 75 T HA 0.664 5.014 4.350 -0.000 0.000 0.305 75 T C -1.730 172.403 174.700 -0.945 0.000 1.064 75 T CA -0.504 61.082 62.100 -0.856 0.000 1.008 75 T CB 0.911 69.561 68.868 -0.364 0.000 1.078 75 T HN 0.739 nan 8.240 nan 0.000 0.459 76 I N 3.083 123.134 120.570 -0.866 0.000 2.827 76 I HA 0.677 4.847 4.170 -0.000 0.000 0.298 76 I C -1.369 174.438 176.117 -0.517 0.000 1.235 76 I CA -0.961 59.954 61.300 -0.642 0.000 1.021 76 I CB 1.998 39.596 38.000 -0.671 0.000 1.259 76 I HN 0.661 nan 8.210 nan 0.000 0.427 77 R N 5.126 125.358 120.500 -0.446 0.000 2.532 77 R HA 0.489 4.829 4.340 -0.000 0.000 0.297 77 R C -1.932 174.175 176.300 -0.321 0.000 0.984 77 R CA -0.409 55.506 56.100 -0.308 0.000 0.884 77 R CB 1.334 31.538 30.300 -0.160 0.000 1.182 77 R HN 0.540 nan 8.270 nan 0.000 0.442 78 Y N 0.947 121.255 120.300 0.012 0.000 2.408 78 Y HA 0.295 4.845 4.550 -0.000 0.000 0.324 78 Y C 1.726 177.624 175.900 -0.003 0.000 1.302 78 Y CA 0.394 58.512 58.100 0.029 0.000 1.384 78 Y CB 1.098 39.596 38.460 0.063 0.000 1.367 78 Y HN 0.832 nan 8.280 nan 0.000 0.525 79 G N 0.008 108.910 108.800 0.170 0.000 2.450 79 G HA2 -0.276 3.683 3.960 -0.000 0.000 0.220 79 G HA3 -0.276 3.683 3.960 -0.000 0.000 0.220 79 G C 0.825 175.725 174.900 -0.001 0.000 1.130 79 G CA 1.206 46.324 45.100 0.030 0.000 0.760 79 G HN 0.779 nan 8.290 nan 0.000 0.557 80 D N -1.024 119.396 120.400 0.034 0.000 2.349 80 D HA 0.261 4.901 4.640 -0.000 0.000 0.224 80 D C 1.715 178.043 176.300 0.046 0.000 1.029 80 D CA 0.762 54.773 54.000 0.018 0.000 0.879 80 D CB -0.382 40.426 40.800 0.014 0.000 0.906 80 D HN 0.491 nan 8.370 nan 0.000 0.528 81 G N -0.006 108.832 108.800 0.064 0.000 2.213 81 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.236 81 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.236 81 G C 0.466 175.407 174.900 0.067 0.000 0.991 81 G CA 0.261 45.391 45.100 0.049 0.000 0.629 81 G HN 0.820 nan 8.290 nan 0.000 0.517 82 S N 0.379 116.152 115.700 0.122 0.000 2.585 82 S HA 0.662 5.132 4.470 -0.000 0.000 0.273 82 S C 0.238 174.944 174.600 0.177 0.000 1.339 82 S CA 0.965 59.256 58.200 0.151 0.000 1.028 82 S CB 1.753 65.060 63.200 0.179 0.000 0.906 82 S HN 1.785 nan 8.310 nan 0.000 0.528 83 T N -1.393 113.220 114.554 0.098 0.000 2.864 83 T HA 0.761 5.111 4.350 -0.000 0.000 0.299 83 T C -0.784 173.857 174.700 -0.098 0.000 1.166 83 T CA -0.830 61.251 62.100 -0.032 0.000 1.007 83 T CB 1.543 70.356 68.868 -0.092 0.000 1.219 83 T HN 0.645 nan 8.240 nan 0.000 0.506 84 S N 0.670 116.201 115.700 -0.282 0.000 2.540 84 S HA 0.689 5.159 4.470 -0.000 0.000 0.275 84 S C -1.422 172.894 174.600 -0.474 0.000 1.123 84 S CA -0.817 57.116 58.200 -0.445 0.000 0.907 84 S CB 1.971 64.645 63.200 -0.876 0.000 1.081 84 S HN 0.784 nan 8.310 nan 0.000 0.476 85 Q N 0.204 119.803 119.800 -0.335 0.000 2.397 85 Q HA 0.872 5.212 4.340 -0.000 0.000 0.275 85 Q C 0.186 176.109 176.000 -0.129 0.000 1.090 85 Q CA -0.444 55.199 55.803 -0.267 0.000 0.809 85 Q CB 2.331 30.950 28.738 -0.198 0.000 1.362 85 Q HN 0.926 nan 8.270 nan 0.000 0.431 86 G N -0.218 108.547 108.800 -0.058 0.000 2.474 86 G HA2 0.510 4.470 3.960 -0.000 0.000 0.234 86 G HA3 0.510 4.470 3.960 -0.000 0.000 0.234 86 G C -1.354 173.522 174.900 -0.041 0.000 1.204 86 G CA -0.504 44.575 45.100 -0.034 0.000 0.939 86 G HN 0.474 nan 8.290 nan 0.000 0.491 87 T N 0.185 114.698 114.554 -0.067 0.000 2.900 87 T HA 0.506 4.856 4.350 -0.000 0.000 0.295 87 T C -1.241 173.400 174.700 -0.099 0.000 1.044 87 T CA -0.218 61.864 62.100 -0.031 0.000 0.995 87 T CB 1.677 70.582 68.868 0.061 0.000 1.072 87 T HN 0.427 nan 8.240 nan 0.000 0.473 88 W N 1.348 122.658 121.300 0.018 0.000 2.238 88 W HA 0.545 5.205 4.660 -0.000 0.000 0.321 88 W C 0.909 177.378 176.519 -0.083 0.000 1.293 88 W CA 0.142 57.437 57.345 -0.083 0.000 1.204 88 W CB 0.673 30.058 29.460 -0.125 0.000 1.167 88 W HN 0.923 nan 8.180 nan 0.000 0.553 89 G N 1.569 110.436 108.800 0.112 0.000 2.866 89 G HA2 0.729 4.689 3.960 -0.000 0.000 0.289 89 G HA3 0.729 4.689 3.960 -0.000 0.000 0.289 89 G C -1.729 173.014 174.900 -0.261 0.000 1.396 89 G CA -1.164 43.819 45.100 -0.195 0.000 0.848 89 G HN 0.293 nan 8.290 nan 0.000 0.515 90 K N 0.111 120.236 120.400 -0.458 0.000 2.378 90 K HA 0.589 4.909 4.320 -0.000 0.000 0.252 90 K C -1.664 174.772 176.600 -0.273 0.000 0.931 90 K CA -0.747 55.375 56.287 -0.274 0.000 0.794 90 K CB 2.629 35.016 32.500 -0.189 0.000 1.181 90 K HN 0.439 nan 8.250 nan 0.000 0.425 91 D N -0.038 120.302 120.400 -0.099 0.000 2.643 91 D HA 0.231 4.871 4.640 -0.000 0.000 0.283 91 D C -1.074 175.240 176.300 0.023 0.000 1.242 91 D CA -0.388 53.620 54.000 0.013 0.000 0.863 91 D CB 2.206 43.107 40.800 0.167 0.000 1.382 91 D HN 0.319 nan 8.370 nan 0.000 0.444 92 T N 0.568 115.154 114.554 0.055 0.000 2.834 92 T HA 0.361 4.711 4.350 -0.000 0.000 0.298 92 T C 0.025 174.757 174.700 0.053 0.000 0.966 92 T CA -0.170 61.958 62.100 0.047 0.000 1.141 92 T CB 0.477 69.377 68.868 0.054 0.000 0.905 92 T HN 0.067 nan 8.240 nan 0.000 0.535 93 V N 4.419 124.361 119.914 0.047 0.000 2.417 93 V HA 0.446 4.566 4.120 -0.000 0.000 0.291 93 V C 0.256 176.360 176.094 0.017 0.000 1.024 93 V CA -0.755 61.583 62.300 0.064 0.000 0.861 93 V CB 2.003 33.894 31.823 0.114 0.000 0.985 93 V HN 0.971 nan 8.190 nan 0.000 0.436 94 T N 6.308 120.872 114.554 0.017 0.000 2.792 94 T HA 0.686 5.036 4.350 -0.000 0.000 0.280 94 T C -0.420 174.263 174.700 -0.029 0.000 0.990 94 T CA -0.168 61.928 62.100 -0.005 0.000 0.960 94 T CB 1.105 69.982 68.868 0.015 0.000 0.939 94 T HN 0.388 nan 8.240 nan 0.000 0.439 95 I N 3.460 123.998 120.570 -0.054 0.000 2.410 95 I HA 0.316 4.486 4.170 -0.000 0.000 0.286 95 I C 0.310 176.416 176.117 -0.019 0.000 1.009 95 I CA -0.756 60.507 61.300 -0.063 0.000 1.111 95 I CB 1.359 39.274 38.000 -0.142 0.000 1.262 95 I HN 0.594 nan 8.210 nan 0.000 0.443 96 N N 5.305 124.006 118.700 0.001 0.000 2.699 96 N HA -0.221 4.519 4.740 -0.000 0.000 0.256 96 N C 0.918 176.435 175.510 0.011 0.000 0.993 96 N CA 1.366 54.425 53.050 0.014 0.000 0.759 96 N CB -0.633 37.874 38.487 0.032 0.000 0.906 96 N HN 1.116 nan 8.380 nan 0.000 0.541 97 G N -2.530 106.274 108.800 0.006 0.000 2.212 97 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.266 97 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.266 97 G C 0.072 174.974 174.900 0.003 0.000 0.978 97 G CA 0.422 45.526 45.100 0.007 0.000 0.632 97 G HN 0.779 nan 8.290 nan 0.000 0.537 98 V N 1.786 121.697 119.914 -0.005 0.000 2.364 98 V HA 0.596 4.716 4.120 -0.000 0.000 0.272 98 V C 0.500 176.580 176.094 -0.023 0.000 1.036 98 V CA -0.076 62.216 62.300 -0.013 0.000 0.880 98 V CB 1.561 33.373 31.823 -0.019 0.000 0.991 98 V HN 0.306 nan 8.190 nan 0.000 0.460 99 S N 6.143 121.835 115.700 -0.013 0.000 2.480 99 S HA 0.699 5.169 4.470 -0.000 0.000 0.286 99 S C -0.199 174.392 174.600 -0.015 0.000 1.180 99 S CA -0.452 57.742 58.200 -0.009 0.000 1.075 99 S CB 0.959 64.162 63.200 0.006 0.000 0.996 99 S HN 0.657 nan 8.310 nan 0.000 0.487 100 I N 0.703 121.262 120.570 -0.018 0.000 2.474 100 I HA 0.658 4.828 4.170 -0.000 0.000 0.294 100 I C 0.174 176.292 176.117 0.003 0.000 1.005 100 I CA -0.769 60.523 61.300 -0.014 0.000 1.113 100 I CB 1.820 39.802 38.000 -0.030 0.000 1.289 100 I HN 0.508 nan 8.210 nan 0.000 0.436 101 T N 0.752 115.309 114.554 0.004 0.000 2.934 101 T HA 0.569 4.919 4.350 -0.000 0.000 0.283 101 T C 0.961 175.663 174.700 0.004 0.000 1.005 101 T CA -0.057 62.048 62.100 0.008 0.000 1.041 101 T CB 1.319 70.191 68.868 0.007 0.000 1.042 101 T HN 1.532 nan 8.240 nan 0.000 0.505 102 G N 1.027 109.825 108.800 -0.003 0.000 2.341 102 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.292 102 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.292 102 G C -0.080 174.812 174.900 -0.013 0.000 1.021 102 G CA 0.463 45.551 45.100 -0.020 0.000 0.905 102 G HN 1.057 nan 8.290 nan 0.000 0.508 103 Q N -0.090 119.712 119.800 0.004 0.000 2.288 103 Q HA 0.468 4.808 4.340 -0.000 0.000 0.258 103 Q C 0.530 176.538 176.000 0.014 0.000 0.957 103 Q CA -0.284 55.543 55.803 0.039 0.000 0.919 103 Q CB 0.672 29.455 28.738 0.076 0.000 1.185 103 Q HN 0.569 nan 8.270 nan 0.000 0.408 104 Q N 4.415 124.228 119.800 0.021 0.000 2.289 104 Q HA 0.381 4.721 4.340 -0.000 0.000 0.273 104 Q C -0.661 175.349 176.000 0.017 0.000 1.029 104 Q CA -0.054 55.690 55.803 -0.098 0.000 0.896 104 Q CB 0.212 28.691 28.738 -0.433 0.000 1.182 104 Q HN 0.741 nan 8.270 nan 0.000 0.385 105 I N -0.279 120.285 120.570 -0.011 0.000 3.174 105 I HA 0.883 5.053 4.170 -0.000 0.000 0.313 105 I C -1.365 174.663 176.117 -0.147 0.000 1.155 105 I CA -1.457 59.790 61.300 -0.088 0.000 0.977 105 I CB 2.164 39.949 38.000 -0.358 0.000 1.248 105 I HN 0.534 nan 8.210 nan 0.000 0.453 106 A N 1.739 124.281 122.820 -0.464 0.000 2.304 106 A HA 0.534 4.854 4.320 -0.000 0.000 0.323 106 A C -1.145 176.235 177.584 -0.341 0.000 1.195 106 A CA -0.337 51.273 52.037 -0.713 0.000 0.826 106 A CB 0.856 18.798 19.000 -1.764 0.000 1.184 106 A HN 0.795 nan 8.150 nan 0.000 0.496 107 D N 2.430 122.740 120.400 -0.149 0.000 2.380 107 D HA 0.384 5.024 4.640 -0.000 0.000 0.230 107 D C -0.745 175.546 176.300 -0.015 0.000 1.154 107 D CA 0.170 54.172 54.000 0.003 0.000 0.859 107 D CB 0.846 41.715 40.800 0.115 0.000 1.045 107 D HN 0.156 nan 8.370 nan 0.000 0.495 108 V N 4.092 124.028 119.914 0.038 0.000 2.407 108 V HA 0.242 4.362 4.120 -0.000 0.000 0.278 108 V C 1.406 177.506 176.094 0.011 0.000 1.037 108 V CA -0.032 62.261 62.300 -0.011 0.000 0.900 108 V CB 1.372 33.125 31.823 -0.116 0.000 0.983 108 V HN 0.841 nan 8.190 nan 0.000 0.459 109 T N 1.004 115.542 114.554 -0.027 0.000 3.023 109 T HA 0.224 4.574 4.350 -0.000 0.000 0.253 109 T C 0.253 174.938 174.700 -0.026 0.000 1.038 109 T CA -0.124 61.967 62.100 -0.015 0.000 0.962 109 T CB 0.052 68.909 68.868 -0.019 0.000 1.018 109 T HN 0.728 nan 8.240 nan 0.000 0.521 110 Q N -0.112 119.654 119.800 -0.056 0.000 2.320 110 Q HA 0.658 4.998 4.340 -0.000 0.000 0.272 110 Q C -1.608 174.335 176.000 -0.095 0.000 1.023 110 Q CA -0.921 54.850 55.803 -0.054 0.000 0.855 110 Q CB 2.139 30.845 28.738 -0.054 0.000 1.367 110 Q HN 0.040 nan 8.270 nan 0.000 0.406 111 T N -0.109 114.416 114.554 -0.049 0.000 3.047 111 T HA 0.320 4.670 4.350 -0.000 0.000 0.340 111 T C -0.342 174.376 174.700 0.030 0.000 1.421 111 T CA 0.168 62.239 62.100 -0.048 0.000 1.090 111 T CB 1.598 70.431 68.868 -0.059 0.000 1.292 111 T HN 0.769 nan 8.240 nan 0.000 0.480 112 S N 2.007 117.734 115.700 0.045 0.000 2.540 112 S HA 0.326 4.796 4.470 -0.000 0.000 0.218 112 S C 0.553 175.219 174.600 0.111 0.000 0.977 112 S CA -0.262 57.978 58.200 0.068 0.000 0.918 112 S CB -0.079 63.149 63.200 0.047 0.000 0.806 112 S HN 0.559 nan 8.310 nan 0.000 0.496 113 V N 2.839 122.861 119.914 0.180 0.000 2.775 113 V HA 0.200 4.319 4.120 -0.000 0.000 0.299 113 V C 0.982 177.190 176.094 0.191 0.000 1.062 113 V CA -0.316 62.116 62.300 0.220 0.000 1.063 113 V CB 0.809 32.875 31.823 0.404 0.000 0.994 113 V HN 0.224 nan 8.190 nan 0.000 0.483 114 D N 1.420 121.887 120.400 0.112 0.000 2.264 114 D HA -0.014 4.626 4.640 -0.000 0.000 0.208 114 D C 0.851 177.192 176.300 0.068 0.000 0.966 114 D CA 0.973 55.016 54.000 0.072 0.000 0.864 114 D CB 0.257 41.075 40.800 0.030 0.000 0.933 114 D HN 0.847 nan 8.370 nan 0.000 0.499 115 Q N -1.965 117.874 119.800 0.065 0.000 2.804 115 Q HA 0.483 4.823 4.340 -0.000 0.000 0.302 115 Q C -0.111 175.749 176.000 -0.233 0.000 0.885 115 Q CA -1.086 54.705 55.803 -0.021 0.000 0.759 115 Q CB 0.551 29.250 28.738 -0.066 0.000 1.465 115 Q HN -0.057 nan 8.270 nan 0.000 0.432 116 G N 0.406 108.939 108.800 -0.446 0.000 2.636 116 G HA2 0.494 4.454 3.960 -0.000 0.000 0.246 116 G HA3 0.494 4.454 3.960 -0.000 0.000 0.246 116 G C -0.538 173.821 174.900 -0.901 0.000 1.216 116 G CA -0.563 43.858 45.100 -1.130 0.000 0.854 116 G HN 0.452 nan 8.290 nan 0.000 0.572 117 I N 0.294 120.155 120.570 -1.182 0.000 2.499 117 I HA 0.176 4.346 4.170 -0.000 0.000 0.288 117 I C -0.913 175.077 176.117 -0.211 0.000 1.048 117 I CA -0.819 60.155 61.300 -0.544 0.000 1.062 117 I CB 2.271 40.059 38.000 -0.355 0.000 1.238 117 I HN 0.257 nan 8.210 nan 0.000 0.426 118 L N 6.810 127.940 121.223 -0.154 0.000 2.315 118 L HA 0.558 4.898 4.340 -0.000 0.000 0.278 118 L C 0.377 177.186 176.870 -0.101 0.000 1.088 118 L CA -0.095 54.622 54.840 -0.205 0.000 0.899 118 L CB 0.199 41.942 42.059 -0.526 0.000 1.277 118 L HN 0.612 nan 8.230 nan 0.000 0.431 119 G N 5.186 114.017 108.800 0.052 0.000 2.380 119 G HA2 0.442 4.402 3.960 -0.000 0.000 0.262 119 G HA3 0.442 4.402 3.960 -0.000 0.000 0.262 119 G C 0.446 175.365 174.900 0.032 0.000 1.243 119 G CA -0.290 44.859 45.100 0.083 0.000 0.865 119 G HN 0.882 nan 8.290 nan 0.000 0.513 120 I N 1.057 121.606 120.570 -0.034 0.000 3.817 120 I HA 0.404 4.573 4.170 -0.000 0.000 0.325 120 I C 0.880 177.020 176.117 0.038 0.000 1.550 120 I CA -0.736 60.537 61.300 -0.045 0.000 1.100 120 I CB 0.482 38.337 38.000 -0.241 0.000 1.216 120 I HN 0.424 nan 8.210 nan 0.000 0.481 121 G N 0.771 109.595 108.800 0.040 0.000 2.489 121 G HA2 0.269 4.229 3.960 -0.000 0.000 0.271 121 G HA3 0.269 4.229 3.960 -0.000 0.000 0.271 121 G C -0.881 174.040 174.900 0.034 0.000 1.427 121 G CA -0.371 44.738 45.100 0.014 0.000 1.057 121 G HN 0.165 nan 8.290 nan 0.000 0.532 122 Y N 0.019 120.369 120.300 0.084 0.000 2.497 122 Y HA 0.122 4.672 4.550 -0.000 0.000 0.334 122 Y C 2.434 178.344 175.900 0.017 0.000 1.199 122 Y CA 0.530 58.660 58.100 0.050 0.000 1.425 122 Y CB 0.861 39.351 38.460 0.049 0.000 1.291 122 Y HN 0.586 nan 8.280 nan 0.000 0.562 123 T N -2.786 111.865 114.554 0.162 0.000 2.778 123 T HA -0.244 4.106 4.350 -0.000 0.000 0.269 123 T C 1.844 176.559 174.700 0.026 0.000 1.050 123 T CA 1.504 63.599 62.100 -0.008 0.000 1.137 123 T CB -0.656 68.168 68.868 -0.074 0.000 0.860 123 T HN 0.651 nan 8.240 nan 0.000 0.468 124 S N 1.354 117.101 115.700 0.078 0.000 2.507 124 S HA -0.020 4.450 4.470 -0.000 0.000 0.235 124 S C 1.637 176.315 174.600 0.130 0.000 0.988 124 S CA 0.919 59.158 58.200 0.065 0.000 0.944 124 S CB -0.627 62.571 63.200 -0.003 0.000 0.762 124 S HN 0.535 nan 8.310 nan 0.000 0.526 125 N N 1.367 120.168 118.700 0.168 0.000 2.214 125 N HA 0.199 4.939 4.740 -0.000 0.000 0.214 125 N C -0.696 174.954 175.510 0.232 0.000 1.132 125 N CA -0.226 52.943 53.050 0.199 0.000 0.856 125 N CB 0.130 38.739 38.487 0.204 0.000 1.020 125 N HN 0.504 nan 8.380 nan 0.000 0.509 126 E N 0.194 120.517 120.200 0.205 0.000 2.414 126 E HA 0.160 4.510 4.350 -0.000 0.000 0.263 126 E C -0.179 176.646 176.600 0.375 0.000 1.000 126 E CA -0.073 56.494 56.400 0.277 0.000 0.914 126 E CB 0.662 30.455 29.700 0.154 0.000 0.948 126 E HN 0.243 nan 8.360 nan 0.000 0.444 127 A N 3.303 126.418 122.820 0.492 0.000 2.915 127 A HA 0.165 4.485 4.320 -0.000 0.000 0.292 127 A C 0.568 178.453 177.584 0.503 0.000 1.632 127 A CA -0.458 51.860 52.037 0.468 0.000 1.337 127 A CB -0.659 18.543 19.000 0.335 0.000 1.111 127 A HN 0.463 nan 8.150 nan 0.000 0.569 128 V N -1.204 118.799 119.914 0.149 0.000 3.043 128 V HA 0.418 4.538 4.120 -0.000 0.000 0.357 128 V C -0.405 175.446 176.094 -0.404 0.000 1.372 128 V CA -0.479 61.760 62.300 -0.102 0.000 1.214 128 V CB -1.907 29.741 31.823 -0.291 0.000 1.224 128 V HN 0.502 nan 8.190 nan 0.000 0.507 129 Y N 0.728 121.110 120.300 0.137 0.000 2.587 129 Y HA 0.715 5.265 4.550 -0.000 0.000 0.337 129 Y C 0.504 176.428 175.900 0.040 0.000 1.065 129 Y CA -1.459 56.682 58.100 0.068 0.000 1.126 129 Y CB 0.769 39.250 38.460 0.035 0.000 1.279 129 Y HN 0.280 nan 8.280 nan 0.000 0.489 130 D N -1.805 118.698 120.400 0.171 0.000 2.414 130 D HA 0.069 4.709 4.640 -0.000 0.000 0.251 130 D C 1.108 177.441 176.300 0.054 0.000 1.252 130 D CA -0.109 53.938 54.000 0.078 0.000 0.999 130 D CB 0.066 40.898 40.800 0.053 0.000 1.093 130 D HN 0.651 nan 8.370 nan 0.000 0.515 131 T N -2.884 111.668 114.554 -0.003 0.000 2.881 131 T HA -0.153 4.197 4.350 -0.000 0.000 0.270 131 T C 1.826 176.517 174.700 -0.015 0.000 1.068 131 T CA 1.230 63.314 62.100 -0.027 0.000 1.131 131 T CB -0.646 68.194 68.868 -0.046 0.000 0.871 131 T HN 0.286 nan 8.240 nan 0.000 0.479 132 S N 0.821 116.524 115.700 0.004 0.000 2.419 132 S HA 0.257 4.727 4.470 -0.000 0.000 0.233 132 S C 1.841 176.440 174.600 -0.000 0.000 1.016 132 S CA 0.958 59.160 58.200 0.004 0.000 0.974 132 S CB -0.669 62.540 63.200 0.016 0.000 0.786 132 S HN 1.054 nan 8.310 nan 0.000 0.492 133 G N 1.254 110.066 108.800 0.020 0.000 2.134 133 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.209 133 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.209 133 G C 0.021 174.975 174.900 0.089 0.000 0.993 133 G CA -0.143 44.944 45.100 -0.023 0.000 0.669 133 G HN 0.502 nan 8.290 nan 0.000 0.519 134 R N 0.727 121.322 120.500 0.159 0.000 2.254 134 R HA 0.466 4.806 4.340 -0.000 0.000 0.318 134 R C 0.374 176.828 176.300 0.256 0.000 1.031 134 R CA -0.502 55.705 56.100 0.179 0.000 0.905 134 R CB 0.508 30.865 30.300 0.094 0.000 1.050 134 R HN 0.358 nan 8.270 nan 0.000 0.456 135 Q N 2.547 122.504 119.800 0.261 0.000 2.271 135 Q HA -0.008 4.332 4.340 -0.000 0.000 0.273 135 Q C 0.434 176.420 176.000 -0.024 0.000 1.051 135 Q CA 0.404 56.211 55.803 0.007 0.000 0.901 135 Q CB 0.974 29.667 28.738 -0.075 0.000 1.174 135 Q HN 0.816 nan 8.270 nan 0.000 0.385 136 T N -0.312 114.210 114.554 -0.052 0.000 3.015 136 T HA 0.145 4.495 4.350 -0.000 0.000 0.250 136 T C 0.622 175.294 174.700 -0.046 0.000 1.057 136 T CA 0.356 62.452 62.100 -0.007 0.000 1.066 136 T CB 0.618 69.519 68.868 0.054 0.000 0.959 136 T HN 0.455 nan 8.240 nan 0.000 0.488 137 T N 2.039 116.520 114.554 -0.123 0.000 2.894 137 T HA 0.583 4.933 4.350 -0.000 0.000 0.309 137 T C -3.159 171.409 174.700 -0.220 0.000 1.208 137 T CA -1.721 60.265 62.100 -0.190 0.000 1.016 137 T CB 1.796 70.470 68.868 -0.323 0.000 1.192 137 T HN -0.137 nan 8.240 nan 0.000 0.491 138 P HA 0.297 nan 4.420 nan 0.000 0.272 138 P C -0.624 176.605 177.300 -0.118 0.000 1.230 138 P CA -0.389 62.630 63.100 -0.135 0.000 0.788 138 P CB 0.256 31.898 31.700 -0.096 0.000 0.949 139 N N 0.845 119.501 118.700 -0.074 0.000 2.416 139 N HA 0.219 4.959 4.740 -0.000 0.000 0.246 139 N C -0.368 175.156 175.510 0.024 0.000 1.260 139 N CA 0.544 53.574 53.050 -0.034 0.000 0.897 139 N CB -0.105 38.346 38.487 -0.059 0.000 1.110 139 N HN 0.486 nan 8.380 nan 0.000 0.439 140 Y N -2.530 117.693 120.300 -0.128 0.000 2.715 140 Y HA 0.528 5.078 4.550 -0.000 0.000 0.331 140 Y C -1.271 174.602 175.900 -0.045 0.000 1.197 140 Y CA -1.595 56.438 58.100 -0.112 0.000 1.079 140 Y CB 0.749 39.097 38.460 -0.186 0.000 1.298 140 Y HN 0.207 nan 8.280 nan 0.000 0.477 141 D N 2.803 123.234 120.400 0.051 0.000 2.344 141 D HA 0.104 4.744 4.640 -0.000 0.000 0.253 141 D C -0.149 176.172 176.300 0.035 0.000 1.255 141 D CA 0.158 54.157 54.000 -0.002 0.000 0.894 141 D CB 0.076 40.909 40.800 0.054 0.000 1.067 141 D HN 0.621 nan 8.370 nan 0.000 0.492 142 N N 0.892 119.491 118.700 -0.170 0.000 2.322 142 N HA -0.003 4.737 4.740 -0.000 0.000 0.270 142 N C 1.155 176.693 175.510 0.046 0.000 1.286 142 N CA -0.618 52.422 53.050 -0.017 0.000 0.948 142 N CB 0.137 38.559 38.487 -0.109 0.000 1.164 142 N HN 0.041 nan 8.380 nan 0.000 0.551 143 V N 0.378 120.323 119.914 0.051 0.000 2.252 143 V HA -0.165 3.955 4.120 -0.000 0.000 0.249 143 V C -0.727 175.306 176.094 -0.101 0.000 1.056 143 V CA 2.324 64.594 62.300 -0.050 0.000 1.022 143 V CB -1.623 30.103 31.823 -0.161 0.000 0.641 143 V HN 0.654 nan 8.190 nan 0.000 0.445 144 P HA -0.098 nan 4.420 nan 0.000 0.216 144 P C 1.860 179.176 177.300 0.027 0.000 1.150 144 P CA 1.226 64.340 63.100 0.023 0.000 0.837 144 P CB -0.064 31.750 31.700 0.191 0.000 0.786 145 V N -0.586 119.341 119.914 0.022 0.000 2.307 145 V HA -0.222 3.898 4.120 -0.000 0.000 0.245 145 V C 2.293 178.392 176.094 0.009 0.000 1.045 145 V CA 2.516 64.829 62.300 0.020 0.000 1.024 145 V CB -1.802 30.027 31.823 0.010 0.000 0.651 145 V HN 0.178 nan 8.190 nan 0.000 0.449 146 T N 0.544 115.099 114.554 0.001 0.000 2.746 146 T HA -0.134 4.216 4.350 -0.000 0.000 0.267 146 T C 1.930 176.617 174.700 -0.023 0.000 1.039 146 T CA 1.479 63.578 62.100 -0.002 0.000 1.142 146 T CB -0.341 68.531 68.868 0.008 0.000 0.866 146 T HN 0.270 nan 8.240 nan 0.000 0.444 147 L N 0.801 121.991 121.223 -0.056 0.000 2.021 147 L HA -0.216 4.124 4.340 -0.000 0.000 0.215 147 L C 2.736 179.595 176.870 -0.018 0.000 1.074 147 L CA 1.669 56.468 54.840 -0.067 0.000 0.760 147 L CB -0.513 41.466 42.059 -0.134 0.000 0.889 147 L HN 0.248 nan 8.230 nan 0.000 0.433 148 K N 0.659 121.061 120.400 0.004 0.000 2.025 148 K HA -0.253 4.067 4.320 -0.000 0.000 0.207 148 K C 2.256 178.863 176.600 0.012 0.000 1.049 148 K CA 1.707 58.005 56.287 0.018 0.000 0.933 148 K CB -0.025 32.493 32.500 0.030 0.000 0.714 148 K HN 0.055 nan 8.250 nan 0.000 0.438 149 K N 0.590 120.995 120.400 0.008 0.000 2.103 149 K HA -0.149 4.171 4.320 -0.000 0.000 0.207 149 K C 1.539 178.142 176.600 0.005 0.000 1.048 149 K CA 1.591 57.883 56.287 0.008 0.000 0.930 149 K CB 0.153 32.658 32.500 0.008 0.000 0.716 149 K HN 0.271 nan 8.250 nan 0.000 0.444 150 Q N -0.897 118.904 119.800 0.000 0.000 2.280 150 Q HA 0.122 4.462 4.340 -0.000 0.000 0.202 150 Q C 0.374 176.374 176.000 0.001 0.000 0.903 150 Q CA 0.405 56.208 55.803 -0.001 0.000 0.948 150 Q CB 0.923 29.657 28.738 -0.006 0.000 1.058 150 Q HN 0.565 nan 8.270 nan 0.000 0.493 151 G N 1.710 110.512 108.800 0.004 0.000 2.160 151 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.251 151 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.251 151 G C 0.883 175.788 174.900 0.009 0.000 1.008 151 G CA 0.383 45.488 45.100 0.008 0.000 0.724 151 G HN 0.162 nan 8.290 nan 0.000 0.514 152 K N -0.343 120.060 120.400 0.005 0.000 2.243 152 K HA 0.252 4.572 4.320 -0.000 0.000 0.201 152 K C 1.548 178.163 176.600 0.024 0.000 1.051 152 K CA 1.442 57.732 56.287 0.006 0.000 0.970 152 K CB 0.119 32.609 32.500 -0.016 0.000 0.755 152 K HN 0.969 nan 8.250 nan 0.000 0.465 153 I N -3.596 116.993 120.570 0.031 0.000 2.865 153 I HA 0.381 4.551 4.170 -0.000 0.000 0.302 153 I C 0.897 177.041 176.117 0.044 0.000 1.140 153 I CA -1.004 60.329 61.300 0.054 0.000 1.021 153 I CB 2.642 40.697 38.000 0.092 0.000 1.233 153 I HN -0.272 nan 8.210 nan 0.000 0.427 154 R N 1.417 121.944 120.500 0.045 0.000 2.093 154 R HA 0.161 4.501 4.340 -0.000 0.000 0.224 154 R C -0.132 176.189 176.300 0.036 0.000 1.101 154 R CA 1.287 57.407 56.100 0.035 0.000 0.979 154 R CB 0.233 30.551 30.300 0.031 0.000 0.877 154 R HN 0.865 nan 8.270 nan 0.000 0.441 155 T N 0.010 114.591 114.554 0.045 0.000 2.893 155 T HA 0.097 4.447 4.350 -0.000 0.000 0.293 155 T C -1.026 173.708 174.700 0.057 0.000 1.027 155 T CA -0.761 61.364 62.100 0.041 0.000 0.988 155 T CB 1.666 70.552 68.868 0.029 0.000 1.043 155 T HN 0.003 nan 8.240 nan 0.000 0.461 156 N N 2.367 121.097 118.700 0.050 0.000 2.454 156 N HA 0.358 5.098 4.740 -0.000 0.000 0.285 156 N C -0.807 174.707 175.510 0.008 0.000 1.233 156 N CA -0.053 53.035 53.050 0.063 0.000 1.036 156 N CB -0.564 37.959 38.487 0.060 0.000 1.423 156 N HN 0.849 nan 8.380 nan 0.000 0.495 157 A N 2.938 125.778 122.820 0.033 0.000 2.604 157 A HA 0.644 4.964 4.320 -0.000 0.000 0.295 157 A C -1.936 175.655 177.584 0.011 0.000 1.067 157 A CA -0.772 51.205 52.037 -0.101 0.000 0.683 157 A CB 1.071 20.047 19.000 -0.040 0.000 1.281 157 A HN 0.487 nan 8.150 nan 0.000 0.407 158 Y N -1.522 118.788 120.300 0.015 0.000 2.558 158 Y HA 0.778 5.328 4.550 -0.000 0.000 0.333 158 Y C -0.432 175.430 175.900 -0.063 0.000 1.125 158 Y CA -1.137 56.896 58.100 -0.112 0.000 1.039 158 Y CB 0.924 39.158 38.460 -0.377 0.000 1.331 158 Y HN 0.466 nan 8.280 nan 0.000 0.456 159 S N 2.680 118.428 115.700 0.080 0.000 2.489 159 S HA 0.639 5.109 4.470 -0.000 0.000 0.291 159 S C -1.269 173.255 174.600 -0.128 0.000 1.151 159 S CA -0.620 57.577 58.200 -0.004 0.000 1.082 159 S CB 1.411 64.660 63.200 0.082 0.000 1.019 159 S HN 0.673 nan 8.310 nan 0.000 0.492 160 L N 3.932 125.027 121.223 -0.214 0.000 2.305 160 L HA 0.532 4.872 4.340 -0.000 0.000 0.284 160 L C -1.481 175.180 176.870 -0.348 0.000 1.013 160 L CA -0.465 54.246 54.840 -0.214 0.000 0.819 160 L CB 0.871 42.908 42.059 -0.036 0.000 1.227 160 L HN 0.725 nan 8.230 nan 0.000 0.417 161 Y N 5.551 125.635 120.300 -0.361 0.000 2.749 161 Y HA 0.380 4.930 4.550 -0.000 0.000 0.343 161 Y C 0.107 175.896 175.900 -0.185 0.000 1.015 161 Y CA -0.678 57.283 58.100 -0.231 0.000 1.270 161 Y CB 0.722 39.166 38.460 -0.028 0.000 1.097 161 Y HN 0.670 nan 8.280 nan 0.000 0.571 162 L N 2.759 123.697 121.223 -0.475 0.000 2.201 162 L HA -0.115 4.225 4.340 -0.000 0.000 0.212 162 L C 0.934 177.472 176.870 -0.553 0.000 1.105 162 L CA 0.985 55.441 54.840 -0.641 0.000 0.775 162 L CB -0.382 41.201 42.059 -0.793 0.000 0.913 162 L HN 0.743 nan 8.230 nan 0.000 0.440 163 N N -0.425 117.810 118.700 -0.775 0.000 6.901 163 N HA -0.192 4.548 4.740 -0.000 0.000 0.422 163 N C -0.041 175.148 175.510 -0.534 0.000 0.947 163 N CA 0.762 53.371 53.050 -0.734 0.000 1.386 163 N CB -0.314 37.834 38.487 -0.566 0.000 0.815 163 N HN 0.251 nan 8.380 nan 0.000 0.301 164 S N 0.057 115.230 115.700 -0.878 0.000 2.584 164 S HA 0.367 4.837 4.470 -0.000 0.000 0.270 164 S C -1.516 172.859 174.600 -0.375 0.000 1.346 164 S CA -0.136 57.518 58.200 -0.911 0.000 1.018 164 S CB 1.245 63.825 63.200 -1.032 0.000 0.899 164 S HN 0.462 nan 8.310 nan 0.000 0.542 165 P HA -0.135 nan 4.420 nan 0.000 0.217 165 P C 1.305 178.544 177.300 -0.102 0.000 1.151 165 P CA 1.842 64.886 63.100 -0.094 0.000 0.849 165 P CB -0.179 31.509 31.700 -0.019 0.000 0.787 166 S N -2.681 112.941 115.700 -0.130 0.000 2.556 166 S HA 0.398 4.868 4.470 -0.000 0.000 0.216 166 S C 0.946 175.477 174.600 -0.115 0.000 0.970 166 S CA -0.270 57.867 58.200 -0.105 0.000 0.912 166 S CB -0.556 62.593 63.200 -0.084 0.000 0.790 166 S HN 0.113 nan 8.310 nan 0.000 0.504 167 A N 1.836 124.564 122.820 -0.152 0.000 2.477 167 A HA 0.298 4.618 4.320 -0.000 0.000 0.246 167 A C 1.114 178.650 177.584 -0.080 0.000 1.078 167 A CA -0.290 51.672 52.037 -0.126 0.000 0.770 167 A CB 0.139 19.034 19.000 -0.175 0.000 1.011 167 A HN 0.491 nan 8.150 nan 0.000 0.494 168 E N 0.386 120.552 120.200 -0.057 0.000 2.072 168 E HA -0.056 4.294 4.350 -0.000 0.000 0.190 168 E C 0.544 177.127 176.600 -0.029 0.000 0.982 168 E CA 1.573 57.944 56.400 -0.048 0.000 0.803 168 E CB -0.006 29.673 29.700 -0.034 0.000 0.755 168 E HN 0.880 nan 8.360 nan 0.000 0.453 169 T N -2.117 112.437 114.554 -0.000 0.000 2.903 169 T HA 0.639 4.989 4.350 -0.000 0.000 0.299 169 T C -0.009 174.721 174.700 0.051 0.000 1.093 169 T CA -0.677 61.445 62.100 0.037 0.000 1.002 169 T CB 2.277 71.167 68.868 0.037 0.000 1.127 169 T HN 0.057 nan 8.240 nan 0.000 0.488 170 G N 0.102 108.946 108.800 0.074 0.000 3.175 170 G HA2 0.750 4.710 3.960 -0.000 0.000 0.255 170 G HA3 0.750 4.710 3.960 -0.000 0.000 0.255 170 G C -1.213 173.750 174.900 0.104 0.000 1.352 170 G CA -0.938 44.182 45.100 0.033 0.000 1.037 170 G HN 0.921 nan 8.290 nan 0.000 0.556 171 T N -0.003 114.638 114.554 0.144 0.000 2.952 171 T HA 0.477 4.827 4.350 -0.000 0.000 0.305 171 T C -1.035 173.660 174.700 -0.009 0.000 1.064 171 T CA -0.174 61.983 62.100 0.095 0.000 1.008 171 T CB 1.806 70.766 68.868 0.152 0.000 1.078 171 T HN 0.539 nan 8.240 nan 0.000 0.459 172 I N 3.318 123.819 120.570 -0.115 0.000 2.441 172 I HA 0.618 4.788 4.170 -0.000 0.000 0.295 172 I C -1.259 174.705 176.117 -0.255 0.000 0.994 172 I CA -1.332 59.808 61.300 -0.267 0.000 1.144 172 I CB 0.784 38.487 38.000 -0.494 0.000 1.314 172 I HN 0.621 nan 8.210 nan 0.000 0.445 173 I N 7.684 128.118 120.570 -0.227 0.000 2.382 173 I HA 0.277 4.447 4.170 -0.000 0.000 0.285 173 I C -0.965 175.066 176.117 -0.144 0.000 1.007 173 I CA -0.471 60.765 61.300 -0.107 0.000 1.142 173 I CB 0.958 38.973 38.000 0.025 0.000 1.289 173 I HN 0.396 nan 8.210 nan 0.000 0.453 174 F N 4.015 124.001 119.950 0.059 0.000 2.467 174 F HA 0.391 4.918 4.527 -0.000 0.000 0.362 174 F C 1.500 177.343 175.800 0.073 0.000 1.090 174 F CA 0.258 58.310 58.000 0.086 0.000 1.202 174 F CB 0.936 39.957 39.000 0.035 0.000 1.113 174 F HN 0.770 nan 8.300 nan 0.000 0.541 175 G N 2.107 111.047 108.800 0.234 0.000 2.147 175 G HA2 0.041 4.001 3.960 -0.000 0.000 0.244 175 G HA3 0.041 4.001 3.960 -0.000 0.000 0.244 175 G C 0.079 175.040 174.900 0.103 0.000 1.005 175 G CA -0.158 45.029 45.100 0.145 0.000 0.713 175 G HN 1.318 nan 8.290 nan 0.000 0.515 176 G N -2.400 106.460 108.800 0.099 0.000 2.677 176 G HA2 0.729 4.689 3.960 -0.000 0.000 0.291 176 G HA3 0.729 4.689 3.960 -0.000 0.000 0.291 176 G C -1.417 173.548 174.900 0.109 0.000 1.435 176 G CA 0.120 45.272 45.100 0.086 0.000 0.826 176 G HN 1.477 nan 8.290 nan 0.000 0.491 177 V N 0.325 120.307 119.914 0.114 0.000 2.623 177 V HA 0.620 4.740 4.120 -0.000 0.000 0.304 177 V C -1.520 174.634 176.094 0.100 0.000 1.054 177 V CA -0.824 61.585 62.300 0.182 0.000 0.882 177 V CB 1.944 33.870 31.823 0.172 0.000 1.002 177 V HN 0.738 nan 8.190 nan 0.000 0.424 178 D N 4.856 125.311 120.400 0.092 0.000 2.456 178 D HA 0.274 4.913 4.640 -0.000 0.000 0.219 178 D C 0.782 176.861 176.300 -0.369 0.000 1.126 178 D CA -0.067 53.862 54.000 -0.118 0.000 0.890 178 D CB 0.790 41.527 40.800 -0.105 0.000 1.025 178 D HN 0.634 nan 8.370 nan 0.000 0.511 179 N N 2.361 120.886 118.700 -0.291 0.000 2.571 179 N HA -0.073 4.667 4.740 -0.000 0.000 0.189 179 N C 1.173 176.254 175.510 -0.714 0.000 1.154 179 N CA 0.204 52.959 53.050 -0.493 0.000 0.907 179 N CB 0.421 38.763 38.487 -0.242 0.000 0.977 179 N HN 0.440 nan 8.380 nan 0.000 0.449 180 A N 0.640 123.158 122.820 -0.503 0.000 2.169 180 A HA 0.038 4.358 4.320 -0.000 0.000 0.212 180 A C 1.733 179.046 177.584 -0.453 0.000 1.153 180 A CA 0.669 52.456 52.037 -0.415 0.000 0.756 180 A CB 0.097 18.941 19.000 -0.261 0.000 0.813 180 A HN 0.073 nan 8.150 nan 0.000 0.471 181 K N -0.498 119.550 120.400 -0.586 0.000 2.437 181 K HA 0.240 4.560 4.320 -0.000 0.000 0.205 181 K C -0.946 175.520 176.600 -0.222 0.000 1.026 181 K CA -0.168 55.874 56.287 -0.409 0.000 1.153 181 K CB 0.162 32.356 32.500 -0.510 0.000 0.863 181 K HN 0.720 nan 8.250 nan 0.000 0.502 182 Y N -3.725 116.408 120.300 -0.277 0.000 2.597 182 Y HA 0.546 5.096 4.550 -0.000 0.000 0.340 182 Y C -0.663 175.166 175.900 -0.118 0.000 1.097 182 Y CA -1.473 56.532 58.100 -0.158 0.000 1.037 182 Y CB 0.924 39.298 38.460 -0.143 0.000 1.305 182 Y HN -0.302 nan 8.280 nan 0.000 0.463 183 S N 1.041 116.829 115.700 0.147 0.000 2.608 183 S HA 0.729 5.199 4.470 -0.000 0.000 0.291 183 S C 0.464 175.166 174.600 0.170 0.000 1.146 183 S CA -0.081 58.169 58.200 0.083 0.000 1.043 183 S CB 1.018 64.240 63.200 0.037 0.000 1.037 183 S HN 1.640 nan 8.310 nan 0.000 0.520 184 G N 2.609 111.474 108.800 0.107 0.000 2.569 184 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.259 184 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.259 184 G C -0.863 174.147 174.900 0.182 0.000 1.263 184 G CA -0.133 45.032 45.100 0.107 0.000 0.928 184 G HN 0.695 nan 8.290 nan 0.000 0.572 185 K N -0.610 119.859 120.400 0.114 0.000 2.166 185 K HA 0.657 4.977 4.320 -0.000 0.000 0.245 185 K C 0.215 176.776 176.600 -0.064 0.000 0.967 185 K CA -0.839 55.501 56.287 0.088 0.000 0.863 185 K CB 1.675 34.202 32.500 0.045 0.000 1.107 185 K HN 0.411 nan 8.250 nan 0.000 0.436 186 L N 2.035 123.131 121.223 -0.210 0.000 2.410 186 L HA 0.124 4.464 4.340 -0.000 0.000 0.273 186 L C -0.404 176.383 176.870 -0.138 0.000 1.152 186 L CA -0.520 54.141 54.840 -0.297 0.000 0.855 186 L CB 0.616 42.465 42.059 -0.350 0.000 1.129 186 L HN 0.253 nan 8.230 nan 0.000 0.463 187 V N 3.147 122.990 119.914 -0.120 0.000 2.370 187 V HA 0.443 4.563 4.120 -0.000 0.000 0.283 187 V C 0.468 176.511 176.094 -0.086 0.000 1.023 187 V CA -0.777 61.483 62.300 -0.067 0.000 0.857 187 V CB 1.389 33.200 31.823 -0.021 0.000 0.985 187 V HN 0.852 nan 8.190 nan 0.000 0.443 188 A N 4.714 127.496 122.820 -0.064 0.000 2.354 188 A HA 0.599 4.919 4.320 -0.000 0.000 0.281 188 A C 0.084 177.637 177.584 -0.052 0.000 1.174 188 A CA -0.319 51.676 52.037 -0.069 0.000 0.828 188 A CB 0.118 19.089 19.000 -0.048 0.000 1.099 188 A HN 0.749 nan 8.150 nan 0.000 0.516 189 E N 2.055 122.207 120.200 -0.079 0.000 2.183 189 E HA 0.319 4.669 4.350 -0.000 0.000 0.271 189 E C -0.871 175.707 176.600 -0.037 0.000 0.919 189 E CA -0.790 55.579 56.400 -0.052 0.000 0.781 189 E CB 1.560 31.199 29.700 -0.102 0.000 1.140 189 E HN 0.635 nan 8.360 nan 0.000 0.402 190 Q N 0.952 120.753 119.800 0.002 0.000 2.297 190 Q HA 0.181 4.521 4.340 -0.000 0.000 0.267 190 Q C -0.484 175.534 176.000 0.030 0.000 1.006 190 Q CA -0.151 55.661 55.803 0.016 0.000 0.896 190 Q CB 0.958 29.711 28.738 0.024 0.000 1.186 190 Q HN 0.234 nan 8.270 nan 0.000 0.392 191 V N 3.057 122.999 119.914 0.046 0.000 2.529 191 V HA 0.015 4.135 4.120 -0.000 0.000 0.292 191 V C 1.367 177.507 176.094 0.077 0.000 1.028 191 V CA 0.884 63.236 62.300 0.086 0.000 1.074 191 V CB 0.762 32.689 31.823 0.173 0.000 0.958 191 V HN 1.062 nan 8.190 nan 0.000 0.481 192 T N 0.134 114.735 114.554 0.078 0.000 3.081 192 T HA 0.123 4.473 4.350 -0.000 0.000 0.250 192 T C 0.696 175.424 174.700 0.048 0.000 1.100 192 T CA 0.438 62.572 62.100 0.056 0.000 1.038 192 T CB 0.268 69.171 68.868 0.058 0.000 0.962 192 T HN 0.555 nan 8.240 nan 0.000 0.516 193 S N 0.530 116.271 115.700 0.068 0.000 2.566 193 S HA 0.528 4.998 4.470 -0.000 0.000 0.298 193 S C 1.164 175.755 174.600 -0.014 0.000 1.083 193 S CA -0.131 58.098 58.200 0.047 0.000 0.978 193 S CB 1.919 65.172 63.200 0.089 0.000 1.073 193 S HN 0.343 nan 8.310 nan 0.000 0.491 194 S N 2.893 118.549 115.700 -0.074 0.000 2.470 194 S HA 0.074 4.543 4.470 -0.000 0.000 0.225 194 S C 1.232 175.677 174.600 -0.259 0.000 1.006 194 S CA 0.181 58.256 58.200 -0.208 0.000 0.934 194 S CB -0.241 62.879 63.200 -0.133 0.000 0.778 194 S HN 0.764 nan 8.310 nan 0.000 0.517 195 Q N 0.368 120.140 119.800 -0.046 0.000 2.442 195 Q HA 0.477 4.817 4.340 -0.000 0.000 0.228 195 Q C 0.502 176.665 176.000 0.273 0.000 0.902 195 Q CA 0.545 56.395 55.803 0.079 0.000 0.933 195 Q CB 0.618 29.401 28.738 0.074 0.000 1.071 195 Q HN 0.629 nan 8.270 nan 0.000 0.562 196 A N 0.611 123.586 122.820 0.259 0.000 2.355 196 A HA 0.548 4.868 4.320 -0.000 0.000 0.324 196 A C -0.711 177.054 177.584 0.301 0.000 1.117 196 A CA -0.587 51.606 52.037 0.260 0.000 0.785 196 A CB 0.819 19.913 19.000 0.158 0.000 1.254 196 A HN 0.250 nan 8.150 nan 0.000 0.453 197 L N 2.698 124.045 121.223 0.207 0.000 2.391 197 L HA 0.210 4.550 4.340 -0.000 0.000 0.249 197 L C 0.548 177.503 176.870 0.141 0.000 1.308 197 L CA -0.007 54.930 54.840 0.162 0.000 1.209 197 L CB -0.678 41.464 42.059 0.139 0.000 1.401 197 L HN 0.823 nan 8.230 nan 0.000 0.416 198 T N -0.507 114.131 114.554 0.139 0.000 2.855 198 T HA 0.778 5.128 4.350 -0.000 0.000 0.281 198 T C -0.268 174.486 174.700 0.091 0.000 1.007 198 T CA -0.733 61.431 62.100 0.108 0.000 1.009 198 T CB 2.186 71.124 68.868 0.116 0.000 0.983 198 T HN 0.277 nan 8.240 nan 0.000 0.455 199 I N -0.993 119.629 120.570 0.088 0.000 3.002 199 I HA 0.737 4.907 4.170 -0.000 0.000 0.310 199 I C -0.106 176.128 176.117 0.195 0.000 1.087 199 I CA -1.208 60.151 61.300 0.098 0.000 1.017 199 I CB 2.230 40.238 38.000 0.012 0.000 1.226 199 I HN 0.616 nan 8.210 nan 0.000 0.443 200 S N 2.983 118.801 115.700 0.197 0.000 2.481 200 S HA 0.392 4.862 4.470 -0.000 0.000 0.276 200 S C -0.520 174.276 174.600 0.327 0.000 1.247 200 S CA -0.485 57.844 58.200 0.215 0.000 1.053 200 S CB 0.223 63.502 63.200 0.131 0.000 0.925 200 S HN 0.510 nan 8.310 nan 0.000 0.491 201 L N 6.612 128.019 121.223 0.308 0.000 2.255 201 L HA 0.616 4.956 4.340 -0.000 0.000 0.289 201 L C 0.810 177.769 176.870 0.149 0.000 1.046 201 L CA 0.037 54.963 54.840 0.144 0.000 0.816 201 L CB 0.545 42.676 42.059 0.120 0.000 1.197 201 L HN 0.763 nan 8.230 nan 0.000 0.427 202 A N 3.572 126.414 122.820 0.036 0.000 1.840 202 A HA 0.167 4.487 4.320 -0.000 0.000 0.214 202 A C 0.919 178.535 177.584 0.053 0.000 1.198 202 A CA 1.302 53.367 52.037 0.047 0.000 0.608 202 A CB -0.444 18.578 19.000 0.037 0.000 0.839 202 A HN 0.849 nan 8.150 nan 0.000 0.443 203 S N -2.767 112.938 115.700 0.008 0.000 2.579 203 S HA 0.621 5.091 4.470 -0.000 0.000 0.272 203 S C -1.166 173.412 174.600 -0.036 0.000 1.141 203 S CA -0.615 57.610 58.200 0.041 0.000 0.843 203 S CB 1.614 64.837 63.200 0.039 0.000 1.122 203 S HN 0.497 nan 8.310 nan 0.000 0.468 204 V N 2.518 122.438 119.914 0.010 0.000 2.495 204 V HA 0.572 4.692 4.120 -0.000 0.000 0.298 204 V C -0.422 175.627 176.094 -0.075 0.000 1.031 204 V CA -0.771 61.407 62.300 -0.204 0.000 0.871 204 V CB 1.638 33.268 31.823 -0.321 0.000 0.988 204 V HN 0.953 nan 8.190 nan 0.000 0.432 205 N N 4.046 122.642 118.700 -0.174 0.000 2.417 205 N HA 0.599 5.339 4.740 -0.000 0.000 0.274 205 N C -1.610 173.840 175.510 -0.100 0.000 0.987 205 N CA -0.335 52.685 53.050 -0.050 0.000 0.912 205 N CB 1.926 40.388 38.487 -0.041 0.000 1.177 205 N HN 0.624 nan 8.380 nan 0.000 0.490 206 L N 3.554 124.779 121.223 0.004 0.000 2.493 206 L HA 0.438 4.778 4.340 -0.000 0.000 0.265 206 L C -0.442 176.447 176.870 0.033 0.000 0.954 206 L CA -0.383 54.423 54.840 -0.056 0.000 0.844 206 L CB 1.230 43.167 42.059 -0.203 0.000 1.302 206 L HN 0.453 nan 8.230 nan 0.000 0.405 207 K N 4.290 124.688 120.400 -0.003 0.000 3.071 207 K HA -0.189 4.131 4.320 -0.000 0.000 0.265 207 K C 0.837 177.447 176.600 0.016 0.000 1.060 207 K CA 1.055 57.346 56.287 0.007 0.000 0.767 207 K CB -2.004 30.496 32.500 -0.000 0.000 1.241 207 K HN 1.568 nan 8.250 nan 0.000 0.486 208 G N -1.366 107.440 108.800 0.009 0.000 2.179 208 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.260 208 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.260 208 G C 0.005 174.893 174.900 -0.019 0.000 0.977 208 G CA 0.489 45.587 45.100 -0.005 0.000 0.641 208 G HN 0.437 nan 8.290 nan 0.000 0.533 209 S N -0.664 115.037 115.700 0.002 0.000 2.513 209 S HA 0.721 5.191 4.470 -0.000 0.000 0.299 209 S C -0.080 174.456 174.600 -0.108 0.000 1.087 209 S CA 0.209 58.352 58.200 -0.096 0.000 1.012 209 S CB 1.953 65.048 63.200 -0.175 0.000 1.044 209 S HN 0.805 nan 8.310 nan 0.000 0.485 210 S N 1.927 117.481 115.700 -0.243 0.000 2.499 210 S HA 0.648 5.118 4.470 -0.000 0.000 0.279 210 S C -1.300 173.094 174.600 -0.343 0.000 1.219 210 S CA -0.492 57.614 58.200 -0.156 0.000 1.062 210 S CB -0.182 62.956 63.200 -0.105 0.000 0.978 210 S HN 0.459 nan 8.310 nan 0.000 0.489 211 F N 3.162 123.096 119.950 -0.026 0.000 2.403 211 F HA 0.347 4.874 4.527 -0.000 0.000 0.355 211 F C 0.749 176.674 175.800 0.208 0.000 1.119 211 F CA -0.654 57.387 58.000 0.069 0.000 1.007 211 F CB 1.719 40.683 39.000 -0.060 0.000 1.194 211 F HN 0.499 nan 8.300 nan 0.000 0.443 212 S N 3.725 119.593 115.700 0.280 0.000 2.516 212 S HA 0.191 4.661 4.470 -0.000 0.000 0.282 212 S C 0.186 174.893 174.600 0.179 0.000 1.286 212 S CA -0.042 58.264 58.200 0.176 0.000 1.066 212 S CB 0.153 63.399 63.200 0.077 0.000 0.884 212 S HN 0.591 nan 8.310 nan 0.000 0.491 213 F N 4.174 124.014 119.950 -0.183 0.000 2.294 213 F HA 0.535 5.062 4.527 -0.000 0.000 0.241 213 F C 1.829 177.491 175.800 -0.231 0.000 1.009 213 F CA 1.114 58.842 58.000 -0.454 0.000 1.165 213 F CB -0.482 38.134 39.000 -0.639 0.000 1.445 213 F HN 0.747 nan 8.300 nan 0.000 0.632 214 G N 0.957 109.682 108.800 -0.125 0.000 2.175 214 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.244 214 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.244 214 G C -0.327 174.438 174.900 -0.225 0.000 0.982 214 G CA 0.329 45.340 45.100 -0.149 0.000 0.641 214 G HN 0.438 nan 8.290 nan 0.000 0.527 215 D N 0.217 120.316 120.400 -0.503 0.000 2.326 215 D HA 0.571 5.211 4.640 -0.000 0.000 0.248 215 D C 0.969 177.305 176.300 0.060 0.000 1.001 215 D CA 0.567 54.352 54.000 -0.358 0.000 0.961 215 D CB 0.910 41.298 40.800 -0.686 0.000 1.183 215 D HN 0.426 nan 8.370 nan 0.000 0.502 216 G N -0.609 108.243 108.800 0.086 0.000 2.432 216 G HA2 0.468 4.427 3.960 -0.000 0.000 0.239 216 G HA3 0.468 4.427 3.960 -0.000 0.000 0.239 216 G C -0.630 174.425 174.900 0.259 0.000 1.291 216 G CA -0.185 45.015 45.100 0.167 0.000 0.863 216 G HN 0.439 nan 8.290 nan 0.000 0.560 217 A N 2.187 125.149 122.820 0.236 0.000 2.343 217 A HA 0.572 4.892 4.320 -0.000 0.000 0.308 217 A C -0.546 177.091 177.584 0.089 0.000 1.092 217 A CA -0.680 51.462 52.037 0.175 0.000 0.751 217 A CB 1.580 20.679 19.000 0.165 0.000 1.203 217 A HN 1.014 nan 8.150 nan 0.000 0.452 218 L N 3.562 124.819 121.223 0.056 0.000 2.361 218 L HA 0.397 4.737 4.340 -0.000 0.000 0.278 218 L C -0.501 176.380 176.870 0.020 0.000 1.113 218 L CA 0.141 55.013 54.840 0.053 0.000 0.849 218 L CB 0.190 42.285 42.059 0.059 0.000 1.155 218 L HN 0.580 nan 8.230 nan 0.000 0.452 219 L N 5.349 126.606 121.223 0.057 0.000 2.358 219 L HA 0.295 4.635 4.340 -0.000 0.000 0.274 219 L C -0.415 176.551 176.870 0.160 0.000 1.136 219 L CA -0.223 54.666 54.840 0.082 0.000 0.970 219 L CB -0.099 41.998 42.059 0.063 0.000 1.314 219 L HN 0.594 nan 8.230 nan 0.000 0.427 220 D N 0.707 121.157 120.400 0.084 0.000 2.427 220 D HA 0.118 4.758 4.640 -0.000 0.000 0.226 220 D C 1.215 177.533 176.300 0.029 0.000 1.076 220 D CA -0.320 53.713 54.000 0.054 0.000 0.849 220 D CB 1.571 42.392 40.800 0.034 0.000 1.052 220 D HN 0.391 nan 8.370 nan 0.000 0.515 221 S N 1.717 117.411 115.700 -0.010 0.000 2.442 221 S HA -0.058 4.412 4.470 -0.000 0.000 0.236 221 S C 1.771 176.357 174.600 -0.022 0.000 1.007 221 S CA 0.649 58.817 58.200 -0.054 0.000 0.965 221 S CB -0.060 63.053 63.200 -0.143 0.000 0.773 221 S HN 0.427 nan 8.310 nan 0.000 0.504 222 G N 0.473 109.258 108.800 -0.024 0.000 3.314 222 G HA2 0.344 4.304 3.960 -0.000 0.000 0.238 222 G HA3 0.344 4.304 3.960 -0.000 0.000 0.238 222 G C -0.068 174.823 174.900 -0.015 0.000 1.184 222 G CA -0.186 44.898 45.100 -0.025 0.000 0.806 222 G HN 0.451 nan 8.290 nan 0.000 0.536 223 T N -0.013 114.548 114.554 0.011 0.000 2.797 223 T HA 0.349 4.699 4.350 -0.000 0.000 0.279 223 T C 1.359 176.092 174.700 0.054 0.000 0.991 223 T CA -0.357 61.758 62.100 0.026 0.000 0.979 223 T CB 1.948 70.835 68.868 0.031 0.000 0.943 223 T HN -0.010 nan 8.240 nan 0.000 0.444 224 T N 3.227 117.810 114.554 0.049 0.000 2.770 224 T HA 0.116 4.466 4.350 -0.000 0.000 0.263 224 T C 1.018 175.709 174.700 -0.016 0.000 1.039 224 T CA 1.054 63.163 62.100 0.016 0.000 1.142 224 T CB -0.074 68.758 68.868 -0.061 0.000 0.868 224 T HN 0.328 nan 8.240 nan 0.000 0.435 225 L N -0.278 120.939 121.223 -0.010 0.000 2.693 225 L HA 0.473 4.813 4.340 -0.000 0.000 0.253 225 L C 0.000 176.794 176.870 -0.126 0.000 1.155 225 L CA -0.973 53.776 54.840 -0.152 0.000 1.026 225 L CB 0.794 42.637 42.059 -0.359 0.000 1.817 225 L HN -0.102 nan 8.230 nan 0.000 0.556 226 T N -0.667 113.681 114.554 -0.343 0.000 2.823 226 T HA 0.569 4.919 4.350 -0.000 0.000 0.279 226 T C -1.350 172.982 174.700 -0.614 0.000 0.998 226 T CA -0.262 61.636 62.100 -0.337 0.000 0.994 226 T CB 0.784 69.513 68.868 -0.232 0.000 0.960 226 T HN 0.151 nan 8.240 nan 0.000 0.448 227 Y N 1.698 121.769 120.300 -0.382 0.000 2.409 227 Y HA 0.691 5.241 4.550 -0.000 0.000 0.343 227 Y C -0.607 175.037 175.900 -0.427 0.000 0.973 227 Y CA -1.086 56.858 58.100 -0.259 0.000 1.064 227 Y CB 1.405 39.800 38.460 -0.108 0.000 1.207 227 Y HN 0.525 nan 8.280 nan 0.000 0.452 228 F N 2.283 122.363 119.950 0.217 0.000 2.603 228 F HA 0.601 5.128 4.527 -0.000 0.000 0.317 228 F C -2.443 173.537 175.800 0.300 0.000 1.066 228 F CA -3.015 55.132 58.000 0.244 0.000 0.941 228 F CB 1.685 40.849 39.000 0.274 0.000 1.291 228 F HN 0.236 nan 8.300 nan 0.000 0.472 229 P HA 0.078 nan 4.420 nan 0.000 0.267 229 P C 0.397 177.929 177.300 0.387 0.000 1.200 229 P CA 0.467 63.816 63.100 0.413 0.000 0.772 229 P CB 0.638 32.569 31.700 0.385 0.000 0.855 230 S N 1.486 117.352 115.700 0.278 0.000 2.369 230 S HA -0.231 4.239 4.470 -0.000 0.000 0.225 230 S C 1.302 176.042 174.600 0.233 0.000 1.043 230 S CA 2.053 60.394 58.200 0.235 0.000 1.074 230 S CB -0.944 62.343 63.200 0.144 0.000 0.962 230 S HN 0.594 nan 8.310 nan 0.000 0.433 231 D N 0.219 120.747 120.400 0.213 0.000 2.106 231 D HA -0.108 4.532 4.640 -0.000 0.000 0.191 231 D C 1.585 178.024 176.300 0.231 0.000 0.997 231 D CA 1.051 55.167 54.000 0.193 0.000 0.834 231 D CB -0.461 40.444 40.800 0.176 0.000 0.956 231 D HN 0.424 nan 8.370 nan 0.000 0.448 232 F N 1.104 121.135 119.950 0.136 0.000 2.113 232 F HA -0.120 4.407 4.527 -0.000 0.000 0.297 232 F C 2.318 178.112 175.800 -0.010 0.000 1.103 232 F CA 1.429 59.472 58.000 0.071 0.000 1.248 232 F CB -0.124 38.952 39.000 0.127 0.000 0.999 232 F HN -0.053 nan 8.300 nan 0.000 0.475 233 A N 0.520 123.441 122.820 0.167 0.000 1.917 233 A HA -0.256 4.064 4.320 -0.000 0.000 0.219 233 A C 2.349 179.948 177.584 0.025 0.000 1.182 233 A CA 2.124 54.251 52.037 0.151 0.000 0.633 233 A CB -1.623 17.631 19.000 0.424 0.000 0.819 233 A HN 0.528 nan 8.150 nan 0.000 0.448 234 A N -0.902 121.982 122.820 0.108 0.000 1.883 234 A HA -0.249 4.071 4.320 -0.000 0.000 0.217 234 A C 2.131 179.648 177.584 -0.112 0.000 1.186 234 A CA 1.784 53.862 52.037 0.069 0.000 0.624 234 A CB -0.650 18.425 19.000 0.124 0.000 0.822 234 A HN 0.682 nan 8.150 nan 0.000 0.444 235 Q N -0.455 119.250 119.800 -0.158 0.000 2.061 235 Q HA -0.146 4.194 4.340 -0.000 0.000 0.204 235 Q C 2.157 177.876 176.000 -0.469 0.000 0.984 235 Q CA 1.606 57.286 55.803 -0.205 0.000 0.846 235 Q CB -0.379 28.276 28.738 -0.138 0.000 0.902 235 Q HN 0.693 nan 8.270 nan 0.000 0.421 236 L N 0.060 120.852 121.223 -0.718 0.000 2.017 236 L HA -0.188 4.152 4.340 -0.000 0.000 0.208 236 L C 2.569 179.150 176.870 -0.483 0.000 1.073 236 L CA 1.014 55.402 54.840 -0.753 0.000 0.745 236 L CB -0.705 40.980 42.059 -0.622 0.000 0.894 236 L HN 0.228 nan 8.230 nan 0.000 0.432 237 A N -0.450 122.046 122.820 -0.540 0.000 1.940 237 A HA -0.290 4.030 4.320 -0.000 0.000 0.219 237 A C 2.120 179.304 177.584 -0.667 0.000 1.176 237 A CA 2.014 53.407 52.037 -1.074 0.000 0.631 237 A CB -0.679 17.507 19.000 -1.357 0.000 0.814 237 A HN 0.480 nan 8.150 nan 0.000 0.446 238 D N -0.484 119.683 120.400 -0.389 0.000 2.104 238 D HA -0.203 4.437 4.640 -0.000 0.000 0.194 238 D C 1.936 178.104 176.300 -0.219 0.000 0.994 238 D CA 1.749 55.610 54.000 -0.232 0.000 0.830 238 D CB 0.004 40.730 40.800 -0.124 0.000 0.959 238 D HN 0.348 nan 8.370 nan 0.000 0.452 239 K N 0.548 120.806 120.400 -0.235 0.000 2.057 239 K HA 0.004 4.324 4.320 -0.000 0.000 0.206 239 K C 1.896 178.368 176.600 -0.214 0.000 1.050 239 K CA 1.336 57.529 56.287 -0.156 0.000 0.935 239 K CB -0.444 31.992 32.500 -0.106 0.000 0.715 239 K HN 0.078 nan 8.250 nan 0.000 0.439 240 A N -0.666 121.942 122.820 -0.355 0.000 1.930 240 A HA 0.142 4.462 4.320 -0.000 0.000 0.217 240 A C 1.612 178.963 177.584 -0.389 0.000 1.175 240 A CA 1.488 53.295 52.037 -0.383 0.000 0.627 240 A CB -0.711 17.912 19.000 -0.628 0.000 0.815 240 A HN 0.554 nan 8.150 nan 0.000 0.443 241 G N -2.507 106.029 108.800 -0.440 0.000 2.134 241 G HA2 0.191 4.151 3.960 -0.000 0.000 0.209 241 G HA3 0.191 4.151 3.960 -0.000 0.000 0.209 241 G C 0.306 174.978 174.900 -0.380 0.000 0.993 241 G CA 0.293 45.203 45.100 -0.317 0.000 0.669 241 G HN 1.520 nan 8.290 nan 0.000 0.519 242 A N 0.172 122.574 122.820 -0.698 0.000 2.371 242 A HA 0.764 5.084 4.320 -0.000 0.000 0.257 242 A C 0.601 178.100 177.584 -0.141 0.000 1.089 242 A CA -0.032 51.661 52.037 -0.574 0.000 0.794 242 A CB 0.458 18.723 19.000 -1.225 0.000 1.029 242 A HN 0.352 nan 8.150 nan 0.000 0.488 243 R N 1.292 121.874 120.500 0.136 0.000 2.437 243 R HA 0.365 4.705 4.340 -0.000 0.000 0.310 243 R C -1.216 175.287 176.300 0.339 0.000 0.955 243 R CA -0.821 55.410 56.100 0.217 0.000 0.851 243 R CB 1.270 31.640 30.300 0.116 0.000 1.161 243 R HN 0.646 nan 8.270 nan 0.000 0.446 244 L N 3.164 124.526 121.223 0.232 0.000 2.367 244 L HA 0.235 4.575 4.340 -0.000 0.000 0.275 244 L C -0.676 176.260 176.870 0.111 0.000 1.129 244 L CA 0.099 54.925 54.840 -0.023 0.000 0.839 244 L CB 1.040 42.975 42.059 -0.207 0.000 1.133 244 L HN 0.293 nan 8.230 nan 0.000 0.453 245 V N 5.071 125.090 119.914 0.174 0.000 2.638 245 V HA 0.310 4.430 4.120 -0.000 0.000 0.306 245 V C -0.315 175.840 176.094 0.101 0.000 1.052 245 V CA -0.739 61.637 62.300 0.127 0.000 0.885 245 V CB 1.638 33.468 31.823 0.011 0.000 0.999 245 V HN 0.781 nan 8.190 nan 0.000 0.424 246 Q N 2.523 122.301 119.800 -0.036 0.000 2.296 246 Q HA 0.302 4.642 4.340 -0.000 0.000 0.263 246 Q C 0.480 176.356 176.000 -0.207 0.000 1.026 246 Q CA -0.128 55.451 55.803 -0.373 0.000 0.912 246 Q CB 1.425 29.923 28.738 -0.400 0.000 1.198 246 Q HN 0.861 nan 8.270 nan 0.000 0.407 247 V N 0.659 120.461 119.914 -0.186 0.000 3.528 247 V HA 0.699 4.819 4.120 -0.000 0.000 0.294 247 V C 0.098 176.143 176.094 -0.081 0.000 1.404 247 V CA 0.483 62.749 62.300 -0.057 0.000 1.065 247 V CB 0.068 31.931 31.823 0.066 0.000 0.904 247 V HN 0.636 nan 8.190 nan 0.000 0.435 248 A N 0.027 122.751 122.820 -0.160 0.000 2.586 248 A HA 0.661 4.981 4.320 -0.000 0.000 0.290 248 A C 0.641 178.131 177.584 -0.157 0.000 1.086 248 A CA -0.100 51.870 52.037 -0.112 0.000 0.665 248 A CB 0.904 19.870 19.000 -0.057 0.000 1.279 248 A HN 0.068 nan 8.150 nan 0.000 0.423 249 R N 0.001 120.452 120.500 -0.082 0.000 2.140 249 R HA -0.240 4.100 4.340 -0.000 0.000 0.250 249 R C 0.943 177.221 176.300 -0.037 0.000 1.150 249 R CA 2.975 59.044 56.100 -0.052 0.000 0.966 249 R CB -0.072 30.221 30.300 -0.011 0.000 0.869 249 R HN 0.830 nan 8.270 nan 0.000 0.445 250 D N -1.827 118.560 120.400 -0.021 0.000 2.417 250 D HA 0.002 4.642 4.640 -0.000 0.000 0.207 250 D C -0.004 176.349 176.300 0.088 0.000 1.075 250 D CA -0.058 53.981 54.000 0.065 0.000 0.851 250 D CB 0.115 40.954 40.800 0.066 0.000 0.976 250 D HN 0.069 nan 8.370 nan 0.000 0.505 251 Q N -0.269 119.496 119.800 -0.058 0.000 2.282 251 Q HA 0.465 4.805 4.340 -0.000 0.000 0.260 251 Q C -1.767 174.113 176.000 -0.200 0.000 0.964 251 Q CA -0.511 55.290 55.803 -0.003 0.000 0.880 251 Q CB 1.423 30.170 28.738 0.015 0.000 1.286 251 Q HN 0.046 nan 8.270 nan 0.000 0.445 252 Y N 2.047 122.371 120.300 0.039 0.000 2.406 252 Y HA 0.591 5.141 4.550 -0.000 0.000 0.340 252 Y C -0.853 175.050 175.900 0.004 0.000 0.975 252 Y CA -0.691 57.417 58.100 0.013 0.000 1.056 252 Y CB 1.393 39.828 38.460 -0.042 0.000 1.210 252 Y HN 0.425 nan 8.280 nan 0.000 0.448 253 L N 2.906 124.231 121.223 0.169 0.000 2.370 253 L HA 0.506 4.846 4.340 -0.000 0.000 0.266 253 L C -1.172 175.772 176.870 0.122 0.000 1.002 253 L CA -1.098 53.808 54.840 0.111 0.000 0.818 253 L CB 1.961 44.060 42.059 0.067 0.000 1.325 253 L HN 0.572 nan 8.230 nan 0.000 0.418 254 Y N 1.613 122.054 120.300 0.235 0.000 2.436 254 Y HA 0.261 4.811 4.550 -0.000 0.000 0.336 254 Y C -0.067 175.964 175.900 0.217 0.000 1.049 254 Y CA 0.327 58.603 58.100 0.294 0.000 1.294 254 Y CB 0.468 39.185 38.460 0.429 0.000 1.179 254 Y HN 0.280 nan 8.280 nan 0.000 0.520 255 F N 3.595 123.721 119.950 0.293 0.000 2.457 255 F HA 0.678 5.205 4.527 -0.000 0.000 0.330 255 F C -0.077 175.835 175.800 0.186 0.000 1.069 255 F CA -0.902 57.232 58.000 0.224 0.000 1.009 255 F CB 1.391 40.475 39.000 0.140 0.000 1.276 255 F HN 0.273 nan 8.300 nan 0.000 0.492 256 I N 0.309 121.086 120.570 0.344 0.000 2.918 256 I HA 0.173 4.343 4.170 -0.000 0.000 0.301 256 I C -1.516 174.708 176.117 0.179 0.000 1.312 256 I CA -0.801 60.612 61.300 0.189 0.000 1.007 256 I CB 1.927 40.018 38.000 0.153 0.000 1.281 256 I HN 0.450 nan 8.210 nan 0.000 0.440 257 D N 4.211 124.677 120.400 0.109 0.000 2.458 257 D HA 0.025 4.665 4.640 -0.000 0.000 0.243 257 D C 0.859 177.220 176.300 0.101 0.000 1.146 257 D CA 0.148 54.204 54.000 0.093 0.000 0.877 257 D CB 1.155 41.987 40.800 0.054 0.000 1.176 257 D HN 0.592 nan 8.370 nan 0.000 0.461 258 c N 3.195 121.854 118.600 0.098 0.000 2.422 258 c HA -0.080 4.490 4.570 -0.000 0.000 0.286 258 c C 1.534 175.665 174.090 0.068 0.000 1.412 258 c CA 0.482 56.864 56.329 0.088 0.000 1.786 258 c CB -1.493 41.062 42.510 0.075 0.000 1.835 258 c HN 0.652 nan 8.230 nan 0.000 0.533 259 N N -0.715 118.020 118.700 0.059 0.000 2.214 259 N HA 0.024 4.764 4.740 -0.000 0.000 0.214 259 N C -0.167 175.371 175.510 0.046 0.000 1.132 259 N CA -0.103 52.975 53.050 0.047 0.000 0.856 259 N CB 0.205 38.713 38.487 0.035 0.000 1.020 259 N HN 0.327 nan 8.380 nan 0.000 0.509 260 T N 1.279 115.867 114.554 0.056 0.000 2.905 260 T HA -0.068 4.282 4.350 -0.000 0.000 0.299 260 T C 0.322 175.061 174.700 0.066 0.000 1.024 260 T CA 0.480 62.614 62.100 0.057 0.000 1.151 260 T CB 0.277 69.190 68.868 0.074 0.000 0.987 260 T HN 0.256 nan 8.240 nan 0.000 0.535 261 D N 1.277 121.711 120.400 0.056 0.000 2.892 261 D HA -0.137 4.503 4.640 -0.000 0.000 0.224 261 D C 0.661 176.999 176.300 0.062 0.000 1.057 261 D CA 0.971 54.999 54.000 0.047 0.000 0.779 261 D CB -1.338 39.481 40.800 0.032 0.000 1.069 261 D HN 0.792 nan 8.370 nan 0.000 0.441 262 T N -3.026 111.571 114.554 0.072 0.000 3.252 262 T HA 0.263 4.613 4.350 -0.000 0.000 0.286 262 T C 1.676 176.424 174.700 0.079 0.000 1.013 262 T CA 0.581 62.738 62.100 0.095 0.000 0.914 262 T CB 0.226 69.163 68.868 0.115 0.000 1.131 262 T HN 0.110 nan 8.240 nan 0.000 0.529 263 S N 0.622 116.357 115.700 0.058 0.000 2.447 263 S HA 0.217 4.687 4.470 -0.000 0.000 0.233 263 S C 1.479 176.109 174.600 0.049 0.000 1.006 263 S CA 0.247 58.476 58.200 0.049 0.000 0.957 263 S CB -0.691 62.532 63.200 0.037 0.000 0.773 263 S HN 0.719 nan 8.310 nan 0.000 0.507 264 G N 1.129 109.959 108.800 0.049 0.000 2.516 264 G HA2 0.495 4.455 3.960 -0.000 0.000 0.276 264 G HA3 0.495 4.455 3.960 -0.000 0.000 0.276 264 G C -0.236 174.698 174.900 0.056 0.000 1.390 264 G CA 0.102 45.227 45.100 0.043 0.000 1.050 264 G HN 0.637 nan 8.290 nan 0.000 0.519 265 T N -4.053 110.529 114.554 0.046 0.000 2.896 265 T HA 0.639 4.989 4.350 -0.000 0.000 0.297 265 T C -0.807 173.913 174.700 0.033 0.000 1.108 265 T CA -0.673 61.464 62.100 0.063 0.000 1.004 265 T CB 1.927 70.829 68.868 0.058 0.000 1.159 265 T HN 0.418 nan 8.240 nan 0.000 0.499 266 T N 1.764 116.360 114.554 0.069 0.000 2.792 266 T HA 0.608 4.958 4.350 -0.000 0.000 0.280 266 T C -0.346 174.351 174.700 -0.005 0.000 0.990 266 T CA -0.569 61.498 62.100 -0.056 0.000 0.960 266 T CB 1.194 69.963 68.868 -0.166 0.000 0.939 266 T HN 0.656 nan 8.240 nan 0.000 0.439 267 V N 4.062 123.880 119.914 -0.160 0.000 2.483 267 V HA 0.562 4.682 4.120 -0.000 0.000 0.295 267 V C -0.874 175.067 176.094 -0.255 0.000 1.035 267 V CA -0.832 61.448 62.300 -0.033 0.000 0.896 267 V CB 1.032 32.862 31.823 0.012 0.000 0.986 267 V HN 0.779 nan 8.190 nan 0.000 0.447 268 F N 3.265 123.298 119.950 0.139 0.000 2.427 268 F HA 0.499 5.026 4.527 -0.000 0.000 0.348 268 F C 0.467 176.177 175.800 -0.150 0.000 1.125 268 F CA -0.691 57.298 58.000 -0.017 0.000 0.989 268 F CB 1.282 40.367 39.000 0.143 0.000 1.165 268 F HN 0.401 nan 8.300 nan 0.000 0.442 269 N N 4.216 122.823 118.700 -0.155 0.000 2.408 269 N HA 0.411 5.151 4.740 -0.000 0.000 0.280 269 N C -1.042 174.324 175.510 -0.241 0.000 1.002 269 N CA -0.283 52.720 53.050 -0.078 0.000 0.907 269 N CB 1.642 40.126 38.487 -0.005 0.000 1.161 269 N HN 0.302 nan 8.380 nan 0.000 0.488 270 F N -0.563 119.474 119.950 0.144 0.000 2.509 270 F HA 0.377 4.904 4.527 -0.000 0.000 0.334 270 F C 1.974 177.822 175.800 0.081 0.000 1.060 270 F CA -0.720 57.349 58.000 0.116 0.000 0.997 270 F CB 0.713 39.775 39.000 0.104 0.000 1.271 270 F HN 0.477 nan 8.300 nan 0.000 0.488 271 G N 0.179 109.142 108.800 0.271 0.000 2.513 271 G HA2 -0.345 3.615 3.960 -0.000 0.000 0.219 271 G HA3 -0.345 3.615 3.960 -0.000 0.000 0.219 271 G C 1.215 176.185 174.900 0.117 0.000 1.160 271 G CA 1.185 46.376 45.100 0.151 0.000 0.767 271 G HN 0.547 nan 8.290 nan 0.000 0.571 272 N N -0.008 118.764 118.700 0.121 0.000 2.314 272 N HA 0.259 4.999 4.740 -0.000 0.000 0.200 272 N C 1.389 176.952 175.510 0.088 0.000 1.135 272 N CA 0.996 54.094 53.050 0.081 0.000 0.835 272 N CB 0.105 38.623 38.487 0.052 0.000 0.989 272 N HN 0.434 nan 8.380 nan 0.000 0.478 273 G N -1.393 107.485 108.800 0.129 0.000 2.179 273 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.220 273 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.220 273 G C 0.244 175.239 174.900 0.159 0.000 0.990 273 G CA -0.045 45.129 45.100 0.123 0.000 0.646 273 G HN 0.590 nan 8.290 nan 0.000 0.517 274 A N 0.244 123.187 122.820 0.204 0.000 2.540 274 A HA 0.522 4.842 4.320 -0.000 0.000 0.239 274 A C 0.513 178.339 177.584 0.403 0.000 1.061 274 A CA 1.414 53.591 52.037 0.233 0.000 0.758 274 A CB 0.338 19.413 19.000 0.126 0.000 0.991 274 A HN 0.807 nan 8.150 nan 0.000 0.502 275 K N 2.859 123.445 120.400 0.309 0.000 2.545 275 K HA 0.514 4.834 4.320 -0.000 0.000 0.252 275 K C -1.557 175.231 176.600 0.314 0.000 0.948 275 K CA -0.590 55.889 56.287 0.319 0.000 0.827 275 K CB 0.803 33.418 32.500 0.191 0.000 1.128 275 K HN 0.554 nan 8.250 nan 0.000 0.429 276 I N 3.399 124.240 120.570 0.451 0.000 2.433 276 I HA 0.252 4.422 4.170 -0.000 0.000 0.292 276 I C -0.163 176.167 176.117 0.356 0.000 1.001 276 I CA -0.594 60.908 61.300 0.337 0.000 1.119 276 I CB 1.747 39.917 38.000 0.283 0.000 1.289 276 I HN 0.577 nan 8.210 nan 0.000 0.438 277 T N 5.741 120.419 114.554 0.207 0.000 2.758 277 T HA 0.512 4.861 4.350 -0.000 0.000 0.285 277 T C 0.020 174.794 174.700 0.122 0.000 0.981 277 T CA -0.401 61.809 62.100 0.184 0.000 0.965 277 T CB 1.478 70.413 68.868 0.111 0.000 0.927 277 T HN 0.227 nan 8.240 nan 0.000 0.448 278 V N 7.217 127.245 119.914 0.189 0.000 2.398 278 V HA 0.394 4.513 4.120 -0.000 0.000 0.286 278 V C -2.034 174.080 176.094 0.032 0.000 1.026 278 V CA -2.345 59.967 62.300 0.019 0.000 0.868 278 V CB 1.413 33.419 31.823 0.306 0.000 0.982 278 V HN 0.684 nan 8.190 nan 0.000 0.443 279 P HA 0.151 nan 4.420 nan 0.000 0.269 279 P C 0.060 177.439 177.300 0.131 0.000 1.209 279 P CA -0.124 62.967 63.100 -0.014 0.000 0.776 279 P CB 0.835 32.502 31.700 -0.056 0.000 0.876 280 N N 0.612 119.426 118.700 0.189 0.000 2.459 280 N HA -0.097 4.643 4.740 -0.000 0.000 0.181 280 N C 1.664 177.353 175.510 0.298 0.000 1.046 280 N CA 1.346 54.592 53.050 0.327 0.000 0.904 280 N CB -0.986 37.617 38.487 0.194 0.000 0.964 280 N HN 0.541 nan 8.380 nan 0.000 0.444 281 T N -0.821 113.826 114.554 0.156 0.000 2.760 281 T HA -0.153 4.197 4.350 -0.000 0.000 0.269 281 T C 1.345 176.081 174.700 0.059 0.000 1.047 281 T CA 1.054 63.216 62.100 0.104 0.000 1.139 281 T CB -0.167 68.743 68.868 0.070 0.000 0.855 281 T HN 0.128 nan 8.240 nan 0.000 0.471 282 E N 0.520 120.698 120.200 -0.037 0.000 2.516 282 E HA -0.014 4.336 4.350 -0.000 0.000 0.199 282 E C 0.496 176.810 176.600 -0.477 0.000 1.069 282 E CA 0.588 56.831 56.400 -0.261 0.000 0.876 282 E CB -0.148 29.303 29.700 -0.414 0.000 0.843 282 E HN 0.807 nan 8.360 nan 0.000 0.530 283 Y N -0.908 119.427 120.300 0.057 0.000 2.531 283 Y HA 0.157 4.707 4.550 -0.000 0.000 0.249 283 Y C 0.389 176.377 175.900 0.147 0.000 1.168 283 Y CA -0.177 57.930 58.100 0.012 0.000 1.226 283 Y CB 1.016 39.471 38.460 -0.007 0.000 1.177 283 Y HN -0.274 nan 8.280 nan 0.000 0.527 284 V N 0.935 120.982 119.914 0.223 0.000 2.326 284 V HA 0.177 4.297 4.120 -0.000 0.000 0.281 284 V C -1.301 174.889 176.094 0.160 0.000 1.015 284 V CA -1.053 61.373 62.300 0.211 0.000 0.823 284 V CB 0.615 32.542 31.823 0.173 0.000 1.009 284 V HN 0.107 nan 8.190 nan 0.000 0.436 285 Y N 4.413 124.738 120.300 0.041 0.000 2.342 285 Y HA 0.434 4.984 4.550 -0.000 0.000 0.338 285 Y C 0.548 176.454 175.900 0.010 0.000 0.965 285 Y CA -0.520 57.580 58.100 -0.001 0.000 1.159 285 Y CB 1.179 39.617 38.460 -0.037 0.000 1.157 285 Y HN 0.564 nan 8.280 nan 0.000 0.486 286 Q N 5.247 124.837 119.800 -0.349 0.000 2.293 286 Q HA 0.117 4.457 4.340 -0.000 0.000 0.263 286 Q C -0.749 175.131 176.000 -0.200 0.000 1.002 286 Q CA 0.075 55.757 55.803 -0.201 0.000 0.910 286 Q CB 0.593 29.218 28.738 -0.188 0.000 1.185 286 Q HN 0.793 nan 8.270 nan 0.000 0.401 287 N N 0.072 118.784 118.700 0.021 0.000 2.515 287 N HA 0.155 4.895 4.740 -0.000 0.000 0.279 287 N C 1.429 176.966 175.510 0.044 0.000 1.164 287 N CA -0.105 52.998 53.050 0.087 0.000 0.982 287 N CB 0.790 39.373 38.487 0.160 0.000 1.170 287 N HN 0.672 nan 8.380 nan 0.000 0.474 288 G N 0.882 109.714 108.800 0.052 0.000 2.606 288 G HA2 -0.374 3.586 3.960 -0.000 0.000 0.221 288 G HA3 -0.374 3.586 3.960 -0.000 0.000 0.221 288 G C 0.513 175.434 174.900 0.035 0.000 1.152 288 G CA 1.803 46.924 45.100 0.035 0.000 0.765 288 G HN 0.812 nan 8.290 nan 0.000 0.595 289 D N -0.185 120.249 120.400 0.057 0.000 2.045 289 D HA 0.371 5.011 4.640 -0.000 0.000 0.280 289 D C 1.501 177.832 176.300 0.052 0.000 1.117 289 D CA 0.411 54.443 54.000 0.053 0.000 1.001 289 D CB -0.717 40.123 40.800 0.065 0.000 1.159 289 D HN 0.174 nan 8.370 nan 0.000 0.477 290 G N -1.338 107.497 108.800 0.060 0.000 4.098 290 G HA2 0.416 4.376 3.960 -0.000 0.000 0.300 290 G HA3 0.416 4.376 3.960 -0.000 0.000 0.300 290 G C -0.182 174.770 174.900 0.087 0.000 1.187 290 G CA 0.006 45.140 45.100 0.057 0.000 0.964 290 G HN 0.684 nan 8.290 nan 0.000 0.559 291 T N -3.012 111.620 114.554 0.130 0.000 2.924 291 T HA 0.631 4.981 4.350 -0.000 0.000 0.291 291 T C -0.716 174.115 174.700 0.218 0.000 1.045 291 T CA -0.820 61.408 62.100 0.213 0.000 1.015 291 T CB 2.260 71.323 68.868 0.325 0.000 1.103 291 T HN -0.005 nan 8.240 nan 0.000 0.496 292 c N 2.157 120.915 118.600 0.265 0.000 2.441 292 c HA 0.624 5.194 4.570 -0.000 0.000 0.318 292 c C 0.226 174.397 174.090 0.136 0.000 1.222 292 c CA -1.027 55.416 56.329 0.190 0.000 1.474 292 c CB 0.479 43.088 42.510 0.165 0.000 2.125 292 c HN 0.915 nan 8.230 nan 0.000 0.479 293 L N 1.918 123.149 121.223 0.013 0.000 2.436 293 L HA 0.259 4.599 4.340 -0.000 0.000 0.265 293 L C 0.109 177.077 176.870 0.162 0.000 1.168 293 L CA -0.064 54.695 54.840 -0.135 0.000 0.815 293 L CB 0.440 42.384 42.059 -0.192 0.000 1.109 293 L HN 0.683 nan 8.230 nan 0.000 0.462 294 W N 1.612 122.912 121.300 -0.000 0.000 2.150 294 W HA 0.258 4.918 4.660 -0.000 0.000 0.341 294 W C 1.200 177.753 176.519 0.056 0.000 1.276 294 W CA -0.504 56.885 57.345 0.073 0.000 1.238 294 W CB 0.973 30.485 29.460 0.087 0.000 1.128 294 W HN 0.559 nan 8.180 nan 0.000 0.581 295 G N 3.855 112.482 108.800 -0.287 0.000 2.744 295 G HA2 0.030 3.990 3.960 -0.000 0.000 0.211 295 G HA3 0.030 3.990 3.960 -0.000 0.000 0.211 295 G C 0.104 174.723 174.900 -0.467 0.000 1.143 295 G CA 0.040 44.966 45.100 -0.290 0.000 0.788 295 G HN 0.345 nan 8.290 nan 0.000 0.534 296 I N 0.045 120.051 120.570 -0.940 0.000 2.530 296 I HA 0.413 4.583 4.170 -0.000 0.000 0.297 296 I C -0.846 175.037 176.117 -0.389 0.000 1.011 296 I CA -0.790 60.023 61.300 -0.813 0.000 1.107 296 I CB 2.256 39.538 38.000 -1.198 0.000 1.285 296 I HN -0.090 nan 8.210 nan 0.000 0.436 297 Q N 5.685 125.299 119.800 -0.310 0.000 2.421 297 Q HA 0.492 4.832 4.340 -0.000 0.000 0.280 297 Q C -2.674 173.439 176.000 0.187 0.000 1.085 297 Q CA -1.921 53.870 55.803 -0.021 0.000 0.807 297 Q CB 2.460 30.990 28.738 -0.347 0.000 1.405 297 Q HN 0.241 nan 8.270 nan 0.000 0.419 298 P HA 0.280 nan 4.420 nan 0.000 0.279 298 P C -0.655 176.845 177.300 0.333 0.000 1.239 298 P CA -0.075 63.232 63.100 0.345 0.000 0.789 298 P CB 1.410 33.274 31.700 0.274 0.000 0.933 299 S N 0.951 116.841 115.700 0.316 0.000 2.588 299 S HA 0.256 4.726 4.470 -0.000 0.000 0.269 299 S C 0.372 175.094 174.600 0.203 0.000 1.157 299 S CA -0.601 57.749 58.200 0.250 0.000 0.824 299 S CB 0.911 64.268 63.200 0.262 0.000 1.126 299 S HN 0.279 nan 8.310 nan 0.000 0.464 300 D N 1.209 121.694 120.400 0.141 0.000 2.183 300 D HA 0.042 4.682 4.640 -0.000 0.000 0.203 300 D C -0.288 176.090 176.300 0.131 0.000 0.969 300 D CA 1.216 55.290 54.000 0.124 0.000 0.842 300 D CB -0.153 40.697 40.800 0.083 0.000 0.957 300 D HN 0.575 nan 8.370 nan 0.000 0.484 301 D N -0.031 120.434 120.400 0.108 0.000 2.210 301 D HA 0.216 4.856 4.640 -0.000 0.000 0.249 301 D C -0.449 175.929 176.300 0.129 0.000 1.078 301 D CA 0.012 54.069 54.000 0.095 0.000 0.875 301 D CB 1.345 42.163 40.800 0.029 0.000 1.175 301 D HN -0.290 nan 8.370 nan 0.000 0.440 302 T N 2.479 117.121 114.554 0.147 0.000 2.733 302 T HA 0.518 4.868 4.350 -0.000 0.000 0.294 302 T C -0.063 174.642 174.700 0.009 0.000 0.956 302 T CA -0.373 61.799 62.100 0.120 0.000 0.987 302 T CB 0.068 69.129 68.868 0.321 0.000 0.920 302 T HN 0.221 nan 8.240 nan 0.000 0.470 303 I N 3.904 124.416 120.570 -0.097 0.000 2.512 303 I HA 0.340 4.510 4.170 -0.000 0.000 0.287 303 I C -0.777 175.229 176.117 -0.184 0.000 1.069 303 I CA -0.826 60.428 61.300 -0.076 0.000 1.056 303 I CB 2.095 40.095 38.000 0.000 0.000 1.229 303 I HN 0.352 nan 8.210 nan 0.000 0.429 304 L N 5.950 127.044 121.223 -0.215 0.000 2.259 304 L HA 0.566 4.906 4.340 -0.000 0.000 0.288 304 L C 0.844 177.673 176.870 -0.068 0.000 1.051 304 L CA -0.111 54.553 54.840 -0.293 0.000 0.824 304 L CB 1.002 42.634 42.059 -0.711 0.000 1.206 304 L HN 0.767 nan 8.230 nan 0.000 0.429 305 G N 1.069 109.866 108.800 -0.004 0.000 2.695 305 G HA2 0.113 4.073 3.960 -0.000 0.000 0.213 305 G HA3 0.113 4.073 3.960 -0.000 0.000 0.213 305 G C 0.296 175.237 174.900 0.068 0.000 1.406 305 G CA -0.205 44.924 45.100 0.048 0.000 1.049 305 G HN 0.501 nan 8.290 nan 0.000 0.573 306 D N 0.553 120.984 120.400 0.052 0.000 2.149 306 D HA -0.145 4.495 4.640 -0.000 0.000 0.198 306 D C 2.340 178.659 176.300 0.032 0.000 0.990 306 D CA 1.469 55.498 54.000 0.048 0.000 0.839 306 D CB -0.128 40.756 40.800 0.140 0.000 0.948 306 D HN 0.453 nan 8.370 nan 0.000 0.460 307 N N 0.498 119.203 118.700 0.009 0.000 2.364 307 N HA -0.186 4.554 4.740 -0.000 0.000 0.183 307 N C 1.690 177.206 175.510 0.012 0.000 1.022 307 N CA 0.612 53.636 53.050 -0.043 0.000 0.883 307 N CB -0.894 37.471 38.487 -0.204 0.000 0.965 307 N HN 0.298 nan 8.380 nan 0.000 0.438 308 F N 1.094 120.979 119.950 -0.110 0.000 2.147 308 F HA 0.258 4.785 4.527 -0.000 0.000 0.291 308 F C 2.057 177.844 175.800 -0.022 0.000 1.093 308 F CA 0.444 58.379 58.000 -0.109 0.000 1.263 308 F CB -0.195 38.632 39.000 -0.287 0.000 1.036 308 F HN -0.074 nan 8.300 nan 0.000 0.481 309 L N 0.414 121.658 121.223 0.035 0.000 2.191 309 L HA -0.155 4.185 4.340 -0.000 0.000 0.212 309 L C 2.445 179.171 176.870 -0.240 0.000 1.103 309 L CA 1.030 55.816 54.840 -0.090 0.000 0.769 309 L CB -0.687 41.379 42.059 0.012 0.000 0.908 309 L HN 0.084 nan 8.230 nan 0.000 0.438 310 R N -0.726 119.624 120.500 -0.250 0.000 2.200 310 R HA -0.125 4.215 4.340 -0.000 0.000 0.234 310 R C 1.252 177.250 176.300 -0.503 0.000 1.127 310 R CA 0.856 56.717 56.100 -0.398 0.000 0.989 310 R CB -0.210 29.816 30.300 -0.456 0.000 0.869 310 R HN 0.543 nan 8.270 nan 0.000 0.459 311 H N -1.778 117.182 119.070 -0.183 0.000 2.542 311 H HA 0.360 4.916 4.556 -0.000 0.000 0.283 311 H C -0.132 175.045 175.328 -0.251 0.000 1.059 311 H CA 0.078 56.021 56.048 -0.174 0.000 1.162 311 H CB 0.757 30.433 29.762 -0.144 0.000 1.539 311 H HN 0.083 nan 8.280 nan 0.000 0.543 312 A N 0.648 123.332 122.820 -0.225 0.000 2.401 312 A HA 0.425 4.745 4.320 -0.000 0.000 0.310 312 A C -1.718 175.843 177.584 -0.038 0.000 1.075 312 A CA -0.653 51.289 52.037 -0.159 0.000 0.746 312 A CB 1.615 20.453 19.000 -0.270 0.000 1.277 312 A HN 0.236 nan 8.150 nan 0.000 0.425 313 Y N 1.600 121.870 120.300 -0.050 0.000 2.326 313 Y HA 0.597 5.147 4.550 -0.000 0.000 0.337 313 Y C -1.029 174.811 175.900 -0.100 0.000 1.023 313 Y CA -0.334 57.772 58.100 0.010 0.000 1.143 313 Y CB 0.993 39.525 38.460 0.120 0.000 1.183 313 Y HN 0.510 nan 8.280 nan 0.000 0.485 314 L N 7.171 128.193 121.223 -0.335 0.000 2.349 314 L HA 0.372 4.712 4.340 -0.000 0.000 0.278 314 L C -1.276 175.464 176.870 -0.217 0.000 0.996 314 L CA -0.705 53.968 54.840 -0.277 0.000 0.825 314 L CB 1.664 43.527 42.059 -0.326 0.000 1.243 314 L HN 0.526 nan 8.230 nan 0.000 0.412 315 L N 4.261 125.382 121.223 -0.170 0.000 2.287 315 L HA 0.459 4.799 4.340 -0.000 0.000 0.280 315 L C -1.049 175.704 176.870 -0.193 0.000 1.055 315 L CA -0.096 54.691 54.840 -0.087 0.000 0.863 315 L CB -0.146 41.902 42.059 -0.019 0.000 1.245 315 L HN 0.311 nan 8.230 nan 0.000 0.432 316 Y N 3.656 123.782 120.300 -0.291 0.000 2.436 316 Y HA 0.307 4.857 4.550 -0.000 0.000 0.336 316 Y C 0.796 176.420 175.900 -0.459 0.000 1.049 316 Y CA 0.048 57.890 58.100 -0.430 0.000 1.294 316 Y CB 0.425 38.441 38.460 -0.740 0.000 1.179 316 Y HN 0.565 nan 8.280 nan 0.000 0.520 317 N N 4.508 123.105 118.700 -0.173 0.000 2.564 317 N HA 0.202 4.941 4.740 -0.000 0.000 0.248 317 N C 0.244 175.701 175.510 -0.090 0.000 0.986 317 N CA -0.140 52.831 53.050 -0.132 0.000 0.921 317 N CB 0.782 39.225 38.487 -0.072 0.000 1.136 317 N HN 0.750 nan 8.380 nan 0.000 0.509 318 L N 1.300 122.453 121.223 -0.117 0.000 2.201 318 L HA -0.071 4.269 4.340 -0.000 0.000 0.212 318 L C 1.099 178.058 176.870 0.148 0.000 1.105 318 L CA 0.863 55.691 54.840 -0.020 0.000 0.775 318 L CB 0.042 42.035 42.059 -0.110 0.000 0.913 318 L HN 0.390 nan 8.230 nan 0.000 0.440 319 D N 0.073 120.513 120.400 0.067 0.000 2.162 319 D HA -0.015 4.625 4.640 -0.000 0.000 0.205 319 D C 2.186 178.521 176.300 0.058 0.000 0.964 319 D CA 1.293 55.334 54.000 0.068 0.000 0.847 319 D CB 0.165 40.989 40.800 0.039 0.000 0.988 319 D HN 0.223 nan 8.370 nan 0.000 0.480 320 A N 0.568 123.411 122.820 0.039 0.000 2.123 320 A HA -0.052 4.268 4.320 -0.000 0.000 0.214 320 A C 0.442 178.054 177.584 0.047 0.000 1.152 320 A CA 0.231 52.285 52.037 0.029 0.000 0.728 320 A CB -0.224 18.780 19.000 0.007 0.000 0.814 320 A HN 0.182 nan 8.150 nan 0.000 0.464 321 N N 0.539 119.294 118.700 0.092 0.000 2.738 321 N HA -0.132 4.608 4.740 -0.000 0.000 0.249 321 N C -0.085 175.468 175.510 0.071 0.000 1.047 321 N CA 1.482 54.619 53.050 0.145 0.000 0.707 321 N CB -2.051 36.512 38.487 0.127 0.000 0.937 321 N HN 0.824 nan 8.380 nan 0.000 0.545 322 T N -2.497 112.067 114.554 0.016 0.000 2.906 322 T HA 0.800 5.150 4.350 -0.000 0.000 0.295 322 T C 0.059 174.697 174.700 -0.103 0.000 1.061 322 T CA -0.838 61.241 62.100 -0.035 0.000 1.000 322 T CB 2.433 71.276 68.868 -0.042 0.000 1.103 322 T HN 0.151 nan 8.240 nan 0.000 0.486 323 I N 2.115 122.587 120.570 -0.164 0.000 2.410 323 I HA 0.391 4.561 4.170 -0.000 0.000 0.286 323 I C -0.099 175.853 176.117 -0.275 0.000 1.009 323 I CA -0.764 60.353 61.300 -0.305 0.000 1.111 323 I CB 2.043 39.765 38.000 -0.463 0.000 1.262 323 I HN 0.634 nan 8.210 nan 0.000 0.443 324 S N 7.033 122.580 115.700 -0.255 0.000 2.480 324 S HA 0.687 5.157 4.470 -0.000 0.000 0.286 324 S C -0.315 174.140 174.600 -0.242 0.000 1.180 324 S CA -0.442 57.633 58.200 -0.208 0.000 1.075 324 S CB 1.176 64.282 63.200 -0.155 0.000 0.996 324 S HN 0.361 nan 8.310 nan 0.000 0.487 325 I N 2.056 122.489 120.570 -0.229 0.000 2.619 325 I HA 0.739 4.909 4.170 -0.000 0.000 0.292 325 I C -0.345 175.666 176.117 -0.176 0.000 1.100 325 I CA -0.565 60.605 61.300 -0.217 0.000 1.043 325 I CB 2.062 39.902 38.000 -0.266 0.000 1.239 325 I HN 0.725 nan 8.210 nan 0.000 0.420 326 A N 4.015 126.742 122.820 -0.155 0.000 2.587 326 A HA 0.660 4.980 4.320 -0.000 0.000 0.293 326 A C -1.140 176.448 177.584 0.007 0.000 1.087 326 A CA -0.603 51.377 52.037 -0.095 0.000 0.692 326 A CB 1.721 20.578 19.000 -0.239 0.000 1.291 326 A HN 0.580 nan 8.150 nan 0.000 0.407 327 Q N 0.589 120.418 119.800 0.049 0.000 2.274 327 Q HA 0.331 4.671 4.340 -0.000 0.000 0.280 327 Q C -0.147 175.888 176.000 0.058 0.000 1.047 327 Q CA 0.489 56.320 55.803 0.046 0.000 0.907 327 Q CB 0.667 29.436 28.738 0.051 0.000 1.171 327 Q HN 0.955 nan 8.270 nan 0.000 0.381 328 V N 4.913 124.827 119.914 -0.001 0.000 2.843 328 V HA 0.120 4.240 4.120 -0.000 0.000 0.305 328 V C -0.263 175.728 176.094 -0.171 0.000 1.065 328 V CA 0.246 62.530 62.300 -0.026 0.000 1.116 328 V CB 0.926 32.661 31.823 -0.146 0.000 0.968 328 V HN 0.848 nan 8.190 nan 0.000 0.487 329 K N 5.472 125.809 120.400 -0.105 0.000 2.413 329 K HA 0.348 4.668 4.320 -0.000 0.000 0.257 329 K C -1.776 174.805 176.600 -0.031 0.000 0.946 329 K CA -0.649 55.557 56.287 -0.135 0.000 0.823 329 K CB 1.024 33.473 32.500 -0.085 0.000 1.109 329 K HN 0.651 nan 8.250 nan 0.000 0.427 330 Y N 2.303 122.696 120.300 0.155 0.000 2.486 330 Y HA 0.250 4.800 4.550 -0.000 0.000 0.348 330 Y C 0.690 176.667 175.900 0.129 0.000 1.000 330 Y CA -0.075 58.148 58.100 0.205 0.000 1.253 330 Y CB 1.268 39.805 38.460 0.129 0.000 1.140 330 Y HN 0.496 nan 8.280 nan 0.000 0.526 331 T N 0.197 114.914 114.554 0.271 0.000 2.942 331 T HA 0.247 4.597 4.350 -0.000 0.000 0.327 331 T C 0.694 175.431 174.700 0.063 0.000 1.360 331 T CA -0.212 61.957 62.100 0.115 0.000 1.055 331 T CB 0.953 69.834 68.868 0.022 0.000 1.261 331 T HN 0.593 nan 8.240 nan 0.000 0.485 332 T N 0.003 114.585 114.554 0.046 0.000 3.113 332 T HA 0.186 4.536 4.350 -0.000 0.000 0.256 332 T C 0.312 175.000 174.700 -0.021 0.000 1.131 332 T CA 0.020 62.133 62.100 0.022 0.000 1.074 332 T CB -0.255 68.631 68.868 0.031 0.000 0.944 332 T HN 0.530 nan 8.240 nan 0.000 0.516 333 D N 2.447 122.824 120.400 -0.038 0.000 2.455 333 D HA 0.340 4.980 4.640 -0.000 0.000 0.241 333 D C -0.391 175.850 176.300 -0.100 0.000 1.138 333 D CA 0.491 54.454 54.000 -0.063 0.000 0.877 333 D CB 1.084 41.841 40.800 -0.071 0.000 1.187 333 D HN 0.271 nan 8.370 nan 0.000 0.451 334 S N 0.845 116.490 115.700 -0.091 0.000 2.733 334 S HA 0.382 4.852 4.470 -0.000 0.000 0.294 334 S C -1.052 173.492 174.600 -0.094 0.000 1.149 334 S CA -0.723 57.414 58.200 -0.105 0.000 1.034 334 S CB 0.771 63.926 63.200 -0.074 0.000 1.015 334 S HN 0.225 nan 8.310 nan 0.000 0.486 335 S N 5.984 121.611 115.700 -0.121 0.000 2.622 335 S HA 0.549 5.019 4.470 -0.000 0.000 0.283 335 S C -0.689 173.859 174.600 -0.086 0.000 1.197 335 S CA -0.606 57.535 58.200 -0.097 0.000 1.146 335 S CB -0.231 62.902 63.200 -0.110 0.000 1.007 335 S HN 0.701 nan 8.310 nan 0.000 0.478 336 I N 4.492 125.032 120.570 -0.050 0.000 2.331 336 I HA 0.390 4.560 4.170 -0.000 0.000 0.292 336 I C 0.351 176.464 176.117 -0.007 0.000 0.998 336 I CA -0.256 61.032 61.300 -0.022 0.000 1.267 336 I CB 1.786 39.785 38.000 -0.002 0.000 1.386 336 I HN 0.657 nan 8.210 nan 0.000 0.476 337 S N 4.831 120.535 115.700 0.005 0.000 2.566 337 S HA 0.832 5.302 4.470 -0.000 0.000 0.298 337 S C -0.280 174.338 174.600 0.030 0.000 1.083 337 S CA -0.953 57.255 58.200 0.013 0.000 0.978 337 S CB 1.901 65.105 63.200 0.007 0.000 1.073 337 S HN 0.699 nan 8.310 nan 0.000 0.491 338 A N 1.811 124.648 122.820 0.029 0.000 2.445 338 A HA 0.629 4.949 4.320 -0.000 0.000 0.242 338 A C 0.083 177.690 177.584 0.038 0.000 1.075 338 A CA -0.425 51.634 52.037 0.037 0.000 0.777 338 A CB -0.074 18.946 19.000 0.032 0.000 1.013 338 A HN 0.909 nan 8.150 nan 0.000 0.493 339 V N 0.000 119.942 119.914 0.046 0.000 2.409 339 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 339 V CA 0.000 62.323 62.300 0.039 0.000 1.235 339 V CB 0.000 31.847 31.823 0.040 0.000 1.184 339 V HN 0.000 nan 8.190 nan 0.000 0.556