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 3dxa_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSHSMRYFYT AMSRPGRGEP RFITVGYVDD TLFVRFDSDA TSPRKEPRAP DATA SEQUENCE WIEQEGPEYW DRETQISKTN TQTYRENLRT ALRYYNQSEA GSHIIQRMYG DATA SEQUENCE cDVGPDGRLL RGYDQYAYDG KDYIALNEDL SSWTAADTAA QITQRKWEAA DATA SEQUENCE RVAEQDRAYL EGLcVESLRR YLENGKETLQ RADPPKTHVT HHPISDHEVT DATA SEQUENCE LRcWALGFYP AEITLTWQRD GEDQTQDTEL VETRPAGDRT FQKWAAVVVP DATA SEQUENCE SGEEQRYTcH VQHEGLPKPL TLRWEP 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.958 3.960 -0.003 0.000 0.244 1 G C 0.000 174.815 174.900 -0.141 0.000 0.946 1 G CA 0.000 45.036 45.100 -0.107 0.000 0.502 2 S N 0.173 115.769 115.700 -0.173 0.000 2.738 2 S HA 0.834 5.302 4.470 -0.003 0.000 0.284 2 S C -0.389 173.997 174.600 -0.357 0.000 1.146 2 S CA -0.594 57.523 58.200 -0.138 0.000 0.997 2 S CB 1.677 64.843 63.200 -0.056 0.000 1.081 2 S HN 0.342 nan 8.310 nan 0.000 0.553 3 H N -0.627 118.430 119.070 -0.023 0.000 2.941 3 H HA 0.724 5.278 4.556 -0.003 0.000 0.344 3 H C -0.692 174.621 175.328 -0.024 0.000 1.235 3 H CA -0.597 55.436 56.048 -0.025 0.000 1.149 3 H CB 1.891 31.634 29.762 -0.032 0.000 1.885 3 H HN 0.886 nan 8.280 nan 0.000 0.558 4 S N 0.520 116.287 115.700 0.113 0.000 2.588 4 S HA 0.632 5.100 4.470 -0.003 0.000 0.275 4 S C -0.795 173.816 174.600 0.018 0.000 1.130 4 S CA -0.937 57.280 58.200 0.028 0.000 0.855 4 S CB 2.815 65.993 63.200 -0.036 0.000 1.116 4 S HN 0.617 nan 8.310 nan 0.000 0.472 5 M N 1.910 121.494 119.600 -0.026 0.000 2.386 5 M HA 0.634 5.112 4.480 -0.003 0.000 0.293 5 M C -1.847 174.354 176.300 -0.165 0.000 1.120 5 M CA -0.373 54.897 55.300 -0.051 0.000 0.909 5 M CB 1.695 34.298 32.600 0.005 0.000 1.661 5 M HN 0.798 nan 8.290 nan 0.000 0.452 6 R N 3.952 124.300 120.500 -0.254 0.000 2.510 6 R HA 0.364 4.702 4.340 -0.003 0.000 0.287 6 R C -2.175 173.730 176.300 -0.657 0.000 1.084 6 R CA -0.503 55.294 56.100 -0.504 0.000 0.934 6 R CB 1.618 31.602 30.300 -0.527 0.000 1.201 6 R HN 0.735 nan 8.270 nan 0.000 0.431 7 Y N 1.932 121.806 120.300 -0.710 0.000 2.352 7 Y HA 0.503 5.050 4.550 -0.003 0.000 0.326 7 Y C 0.114 175.555 175.900 -0.765 0.000 1.166 7 Y CA -0.306 57.450 58.100 -0.575 0.000 1.182 7 Y CB 1.315 39.421 38.460 -0.590 0.000 1.216 7 Y HN 0.362 nan 8.280 nan 0.000 0.474 8 F N 1.623 121.580 119.950 0.012 0.000 2.540 8 F HA 0.476 5.001 4.527 -0.003 0.000 0.317 8 F C -1.083 174.759 175.800 0.070 0.000 1.104 8 F CA -1.133 56.865 58.000 -0.003 0.000 0.913 8 F CB 1.245 40.286 39.000 0.070 0.000 1.170 8 F HN 0.270 nan 8.300 nan 0.000 0.450 9 Y N 0.470 120.884 120.300 0.190 0.000 2.446 9 Y HA 0.627 5.176 4.550 -0.003 0.000 0.338 9 Y C -0.028 175.838 175.900 -0.057 0.000 1.055 9 Y CA -1.931 56.159 58.100 -0.016 0.000 1.101 9 Y CB 2.273 40.749 38.460 0.026 0.000 1.221 9 Y HN 0.372 nan 8.280 nan 0.000 0.460 10 T N 2.269 116.806 114.554 -0.028 0.000 2.985 10 T HA 0.679 5.027 4.350 -0.003 0.000 0.315 10 T C -0.795 173.889 174.700 -0.026 0.000 1.001 10 T CA -0.640 61.447 62.100 -0.022 0.000 1.016 10 T CB 0.562 69.416 68.868 -0.023 0.000 0.993 10 T HN 0.713 nan 8.240 nan 0.000 0.454 11 A N 4.014 126.860 122.820 0.042 0.000 2.304 11 A HA 0.895 5.214 4.320 -0.003 0.000 0.323 11 A C -0.256 177.373 177.584 0.075 0.000 1.195 11 A CA -0.758 51.358 52.037 0.132 0.000 0.826 11 A CB 0.854 19.918 19.000 0.106 0.000 1.184 11 A HN 0.863 nan 8.150 nan 0.000 0.496 12 M N 3.801 123.452 119.600 0.085 0.000 2.073 12 M HA 0.285 4.764 4.480 -0.003 0.000 0.261 12 M C -0.240 176.093 176.300 0.055 0.000 0.928 12 M CA -0.287 55.040 55.300 0.044 0.000 1.006 12 M CB 1.112 33.724 32.600 0.021 0.000 1.893 12 M HN 0.816 nan 8.290 nan 0.000 0.440 13 S N 4.271 120.010 115.700 0.064 0.000 2.579 13 S HA 0.517 4.986 4.470 -0.003 0.000 0.275 13 S C 0.084 174.712 174.600 0.047 0.000 1.345 13 S CA -0.449 57.795 58.200 0.072 0.000 1.031 13 S CB 0.653 63.918 63.200 0.108 0.000 0.892 13 S HN 0.903 nan 8.310 nan 0.000 0.529 14 R N -0.623 119.902 120.500 0.042 0.000 2.568 14 R HA 0.324 4.662 4.340 -0.003 0.000 0.232 14 R C -3.368 172.944 176.300 0.019 0.000 1.412 14 R CA -1.185 54.928 56.100 0.022 0.000 1.492 14 R CB 0.011 30.320 30.300 0.014 0.000 1.441 14 R HN 0.428 nan 8.270 nan 0.000 0.768 15 P HA 0.282 nan 4.420 nan 0.000 0.288 15 P C 0.682 177.992 177.300 0.017 0.000 1.267 15 P CA 0.957 64.073 63.100 0.027 0.000 0.815 15 P CB 1.789 33.511 31.700 0.036 0.000 0.989 16 G N 4.048 112.857 108.800 0.015 0.000 2.729 16 G HA2 -0.284 3.674 3.960 -0.003 0.000 0.216 16 G HA3 -0.284 3.674 3.960 -0.003 0.000 0.216 16 G C 0.743 175.648 174.900 0.007 0.000 1.252 16 G CA -0.344 44.762 45.100 0.010 0.000 0.751 16 G HN 0.551 nan 8.290 nan 0.000 0.527 17 R N 1.845 122.349 120.500 0.007 0.000 2.788 17 R HA 0.499 4.837 4.340 -0.003 0.000 0.264 17 R C 0.783 177.087 176.300 0.007 0.000 1.267 17 R CA 0.642 56.745 56.100 0.004 0.000 1.213 17 R CB -0.140 30.160 30.300 0.001 0.000 1.256 17 R HN 1.411 nan 8.270 nan 0.000 0.556 18 G N 0.410 109.217 108.800 0.011 0.000 2.317 18 G HA2 -0.115 3.844 3.960 -0.003 0.000 0.445 18 G HA3 -0.115 3.844 3.960 -0.003 0.000 0.445 18 G C -1.123 173.789 174.900 0.021 0.000 1.486 18 G CA -1.185 43.925 45.100 0.015 0.000 0.991 18 G HN 0.033 nan 8.290 nan 0.000 0.660 19 E N 0.439 120.653 120.200 0.023 0.000 2.812 19 E HA 0.018 4.367 4.350 -0.003 0.000 0.276 19 E C -1.872 174.754 176.600 0.043 0.000 0.946 19 E CA 0.033 56.452 56.400 0.032 0.000 0.971 19 E CB -0.006 29.712 29.700 0.030 0.000 0.960 19 E HN 0.293 nan 8.360 nan 0.000 0.479 20 P HA 0.017 nan 4.420 nan 0.000 0.269 20 P C 0.010 177.367 177.300 0.094 0.000 1.215 20 P CA 0.156 63.300 63.100 0.074 0.000 0.780 20 P CB 0.461 32.215 31.700 0.090 0.000 0.898 21 R N 2.296 122.854 120.500 0.096 0.000 2.457 21 R HA 0.571 4.910 4.340 -0.003 0.000 0.284 21 R C -1.566 174.857 176.300 0.205 0.000 1.024 21 R CA -0.456 55.713 56.100 0.114 0.000 1.025 21 R CB 0.395 30.727 30.300 0.054 0.000 1.063 21 R HN 0.361 nan 8.270 nan 0.000 0.493 22 F N 5.423 125.407 119.950 0.056 0.000 2.536 22 F HA 0.508 5.033 4.527 -0.003 0.000 0.322 22 F C -1.452 174.429 175.800 0.134 0.000 1.144 22 F CA -0.937 57.106 58.000 0.073 0.000 0.924 22 F CB 1.169 40.229 39.000 0.101 0.000 1.181 22 F HN 0.388 nan 8.300 nan 0.000 0.438 23 I N 4.997 125.278 120.570 -0.481 0.000 2.530 23 I HA 0.479 4.647 4.170 -0.003 0.000 0.297 23 I C -0.601 175.252 176.117 -0.440 0.000 1.011 23 I CA -0.646 60.465 61.300 -0.315 0.000 1.107 23 I CB 2.388 40.309 38.000 -0.132 0.000 1.285 23 I HN 0.499 nan 8.210 nan 0.000 0.436 24 T N 5.086 119.572 114.554 -0.113 0.000 2.848 24 T HA 0.572 4.921 4.350 -0.003 0.000 0.285 24 T C -0.510 174.280 174.700 0.151 0.000 0.995 24 T CA -0.575 61.586 62.100 0.101 0.000 0.970 24 T CB 1.979 70.980 68.868 0.222 0.000 0.976 24 T HN 0.427 nan 8.240 nan 0.000 0.441 25 V N 0.205 120.229 119.914 0.184 0.000 2.823 25 V HA 1.056 5.174 4.120 -0.003 0.000 0.312 25 V C 0.008 176.157 176.094 0.091 0.000 1.072 25 V CA -0.965 61.381 62.300 0.076 0.000 0.937 25 V CB 1.873 33.720 31.823 0.041 0.000 1.013 25 V HN 1.009 nan 8.190 nan 0.000 0.430 26 G N 2.019 110.681 108.800 -0.231 0.000 2.609 26 G HA2 0.669 4.627 3.960 -0.003 0.000 0.308 26 G HA3 0.669 4.627 3.960 -0.003 0.000 0.308 26 G C -1.753 172.933 174.900 -0.357 0.000 1.369 26 G CA -0.531 44.291 45.100 -0.464 0.000 0.958 26 G HN 0.640 nan 8.290 nan 0.000 0.499 27 Y N 0.728 121.087 120.300 0.098 0.000 2.487 27 Y HA 0.614 5.163 4.550 -0.002 0.000 0.337 27 Y C 0.131 176.200 175.900 0.281 0.000 1.076 27 Y CA -0.784 57.496 58.100 0.301 0.000 1.115 27 Y CB 2.849 41.465 38.460 0.259 0.000 1.235 27 Y HN 0.349 nan 8.280 nan 0.000 0.468 28 V N 2.975 123.138 119.914 0.415 0.000 2.531 28 V HA 0.294 4.413 4.120 -0.003 0.000 0.301 28 V C -0.368 175.891 176.094 0.274 0.000 1.034 28 V CA -0.970 61.435 62.300 0.176 0.000 0.865 28 V CB 1.122 32.914 31.823 -0.051 0.000 0.995 28 V HN 0.969 nan 8.190 nan 0.000 0.424 29 D N 3.055 123.573 120.400 0.198 0.000 3.771 29 D HA -0.235 4.403 4.640 -0.003 0.000 0.145 29 D C 0.478 176.890 176.300 0.186 0.000 0.892 29 D CA 1.893 55.995 54.000 0.170 0.000 1.080 29 D CB -0.334 40.622 40.800 0.260 0.000 0.498 29 D HN 0.747 nan 8.370 nan 0.000 0.499 30 D N 0.479 121.032 120.400 0.255 0.000 2.525 30 D HA 0.164 4.803 4.640 -0.003 0.000 0.229 30 D C -0.405 176.284 176.300 0.648 0.000 1.202 30 D CA 0.286 54.472 54.000 0.311 0.000 0.828 30 D CB 0.219 41.051 40.800 0.053 0.000 1.008 30 D HN 0.056 nan 8.370 nan 0.000 0.493 31 T N 1.478 116.417 114.554 0.643 0.000 2.770 31 T HA 0.267 4.615 4.350 -0.003 0.000 0.297 31 T C 0.125 175.085 174.700 0.433 0.000 0.997 31 T CA -0.582 61.828 62.100 0.517 0.000 0.949 31 T CB 1.552 70.705 68.868 0.474 0.000 0.941 31 T HN -0.031 nan 8.240 nan 0.000 0.457 32 L N 5.194 126.513 121.223 0.160 0.000 2.410 32 L HA 0.388 4.726 4.340 -0.003 0.000 0.273 32 L C 0.382 177.198 176.870 -0.091 0.000 1.144 32 L CA 0.171 54.827 54.840 -0.307 0.000 0.863 32 L CB -0.138 41.640 42.059 -0.467 0.000 1.140 32 L HN 0.769 nan 8.230 nan 0.000 0.463 33 F N 3.843 123.610 119.950 -0.304 0.000 2.819 33 F HA 0.530 5.055 4.527 -0.003 0.000 0.325 33 F C -0.369 175.317 175.800 -0.191 0.000 1.041 33 F CA -0.385 57.401 58.000 -0.357 0.000 1.184 33 F CB 0.272 38.944 39.000 -0.546 0.000 1.019 33 F HN 0.208 nan 8.300 nan 0.000 0.590 34 V N 2.309 121.759 119.914 -0.773 0.000 2.851 34 V HA 0.582 4.700 4.120 -0.003 0.000 0.307 34 V C -1.426 174.536 176.094 -0.220 0.000 1.129 34 V CA -0.684 61.371 62.300 -0.409 0.000 0.932 34 V CB 2.183 33.743 31.823 -0.439 0.000 1.024 34 V HN 0.434 nan 8.190 nan 0.000 0.426 35 R N 5.288 125.766 120.500 -0.036 0.000 2.686 35 R HA 0.654 4.992 4.340 -0.003 0.000 0.283 35 R C -2.492 173.894 176.300 0.144 0.000 0.978 35 R CA -0.472 55.634 56.100 0.010 0.000 0.897 35 R CB 2.119 32.387 30.300 -0.054 0.000 1.192 35 R HN 0.654 nan 8.270 nan 0.000 0.457 36 F N 2.924 122.863 119.950 -0.017 0.000 2.569 36 F HA 0.414 4.939 4.527 -0.003 0.000 0.312 36 F C -1.687 174.088 175.800 -0.041 0.000 1.109 36 F CA -0.551 57.449 58.000 0.000 0.000 0.919 36 F CB 2.140 41.169 39.000 0.048 0.000 1.211 36 F HN 0.614 nan 8.300 nan 0.000 0.446 37 D N 2.891 122.884 120.400 -0.679 0.000 2.763 37 D HA 0.177 4.815 4.640 -0.003 0.000 0.235 37 D C -0.655 175.329 176.300 -0.527 0.000 1.334 37 D CA -0.292 53.458 54.000 -0.418 0.000 0.950 37 D CB 1.895 42.561 40.800 -0.224 0.000 1.433 37 D HN 0.452 nan 8.370 nan 0.000 0.580 38 S N 2.301 117.847 115.700 -0.257 0.000 3.227 38 S HA 0.176 4.644 4.470 -0.003 0.000 0.249 38 S C -0.074 174.486 174.600 -0.066 0.000 1.322 38 S CA -0.407 57.728 58.200 -0.109 0.000 1.253 38 S CB -0.105 63.213 63.200 0.196 0.000 1.076 38 S HN 0.294 nan 8.310 nan 0.000 0.471 39 D N 0.336 120.664 120.400 -0.120 0.000 2.837 39 D HA 0.483 5.121 4.640 -0.003 0.000 0.340 39 D C 1.177 177.430 176.300 -0.079 0.000 1.451 39 D CA -0.053 53.903 54.000 -0.073 0.000 0.798 39 D CB 0.648 41.413 40.800 -0.058 0.000 1.169 39 D HN 0.433 nan 8.370 nan 0.000 0.449 40 A N -0.198 122.568 122.820 -0.090 0.000 1.844 40 A HA -0.063 4.255 4.320 -0.003 0.000 0.212 40 A C 2.198 179.714 177.584 -0.112 0.000 1.221 40 A CA 1.911 53.866 52.037 -0.137 0.000 0.607 40 A CB -0.719 18.203 19.000 -0.129 0.000 0.878 40 A HN 0.287 nan 8.150 nan 0.000 0.451 41 T N -3.299 111.207 114.554 -0.079 0.000 2.896 41 T HA 0.063 4.411 4.350 -0.003 0.000 0.263 41 T C 0.999 175.669 174.700 -0.050 0.000 1.050 41 T CA 1.274 63.339 62.100 -0.058 0.000 1.140 41 T CB -0.301 68.541 68.868 -0.043 0.000 0.877 41 T HN 0.265 nan 8.240 nan 0.000 0.457 42 S N 3.405 119.073 115.700 -0.053 0.000 2.594 42 S HA 0.545 5.013 4.470 -0.003 0.000 0.322 42 S C -2.730 171.837 174.600 -0.055 0.000 1.085 42 S CA -1.662 56.515 58.200 -0.038 0.000 1.116 42 S CB 0.805 63.991 63.200 -0.023 0.000 0.979 42 S HN 0.278 nan 8.310 nan 0.000 0.465 43 P HA 0.616 nan 4.420 nan 0.000 0.279 43 P C -1.097 176.205 177.300 0.003 0.000 1.252 43 P CA -0.573 62.438 63.100 -0.149 0.000 0.811 43 P CB 0.769 32.316 31.700 -0.255 0.000 1.035 44 R N -1.111 119.393 120.500 0.006 0.000 2.825 44 R HA 0.354 4.693 4.340 -0.003 0.000 0.274 44 R C -1.089 175.405 176.300 0.323 0.000 1.026 44 R CA -1.179 55.084 56.100 0.272 0.000 0.867 44 R CB 0.320 30.711 30.300 0.153 0.000 1.268 44 R HN 0.069 nan 8.270 nan 0.000 0.491 45 K N 1.747 122.433 120.400 0.477 0.000 2.472 45 K HA 0.054 4.372 4.320 -0.003 0.000 0.280 45 K C -0.595 176.137 176.600 0.220 0.000 1.028 45 K CA 0.590 57.147 56.287 0.449 0.000 1.045 45 K CB 0.602 33.426 32.500 0.540 0.000 0.902 45 K HN 0.481 nan 8.250 nan 0.000 0.478 46 E N 3.747 124.008 120.200 0.102 0.000 2.207 46 E HA 0.304 4.652 4.350 -0.003 0.000 0.270 46 E C -2.394 174.169 176.600 -0.061 0.000 0.927 46 E CA -2.111 54.221 56.400 -0.114 0.000 0.799 46 E CB 1.821 31.456 29.700 -0.108 0.000 1.172 46 E HN 0.286 nan 8.360 nan 0.000 0.404 47 P HA 0.252 nan 4.420 nan 0.000 0.297 47 P C -0.384 176.867 177.300 -0.081 0.000 1.331 47 P CA -0.529 62.567 63.100 -0.007 0.000 0.803 47 P CB 1.064 32.735 31.700 -0.048 0.000 0.929 48 R N 1.659 122.098 120.500 -0.102 0.000 2.404 48 R HA 0.397 4.736 4.340 -0.003 0.000 0.237 48 R C 0.709 176.895 176.300 -0.190 0.000 0.907 48 R CA -0.215 55.801 56.100 -0.140 0.000 1.063 48 R CB 0.106 30.318 30.300 -0.147 0.000 1.134 48 R HN 0.448 nan 8.270 nan 0.000 0.529 49 A N 2.458 125.097 122.820 -0.301 0.000 2.325 49 A HA 0.559 4.878 4.320 -0.003 0.000 0.333 49 A C -1.828 175.458 177.584 -0.498 0.000 1.155 49 A CA -1.502 50.201 52.037 -0.556 0.000 0.814 49 A CB 1.455 19.723 19.000 -1.220 0.000 1.206 49 A HN -0.147 nan 8.150 nan 0.000 0.482 50 P HA -0.075 nan 4.420 nan 0.000 0.222 50 P C 1.133 178.391 177.300 -0.070 0.000 1.153 50 P CA 1.028 64.032 63.100 -0.160 0.000 0.798 50 P CB -0.071 31.596 31.700 -0.055 0.000 0.796 51 W N -1.001 120.327 121.300 0.046 0.000 2.800 51 W HA 0.143 4.802 4.660 -0.002 0.000 0.249 51 W C 1.188 177.745 176.519 0.063 0.000 1.294 51 W CA -0.316 57.051 57.345 0.037 0.000 1.402 51 W CB -1.101 28.362 29.460 0.004 0.000 1.126 51 W HN -0.154 nan 8.180 nan 0.000 0.652 52 I N 1.806 122.385 120.570 0.015 0.000 3.035 52 I HA -0.044 4.124 4.170 -0.003 0.000 0.271 52 I C 2.255 178.524 176.117 0.254 0.000 1.190 52 I CA 0.994 62.389 61.300 0.158 0.000 1.472 52 I CB -0.402 37.639 38.000 0.068 0.000 1.116 52 I HN -0.137 nan 8.210 nan 0.000 0.443 53 E N 0.614 120.932 120.200 0.196 0.000 2.147 53 E HA -0.281 4.067 4.350 -0.003 0.000 0.199 53 E C 0.838 177.594 176.600 0.260 0.000 1.005 53 E CA 1.239 57.780 56.400 0.235 0.000 0.810 53 E CB -0.330 29.419 29.700 0.082 0.000 0.736 53 E HN 0.670 nan 8.360 nan 0.000 0.460 54 Q N 1.425 121.337 119.800 0.186 0.000 2.815 54 Q HA 0.145 4.483 4.340 -0.003 0.000 0.235 54 Q C -0.459 175.610 176.000 0.115 0.000 1.354 54 Q CA 0.234 56.126 55.803 0.148 0.000 0.953 54 Q CB 0.365 29.173 28.738 0.117 0.000 1.613 54 Q HN -0.055 nan 8.270 nan 0.000 0.572 55 E N 0.966 121.255 120.200 0.149 0.000 2.446 55 E HA 0.455 4.803 4.350 -0.003 0.000 0.276 55 E C -0.341 176.339 176.600 0.132 0.000 0.969 55 E CA -0.897 55.501 56.400 -0.002 0.000 0.800 55 E CB 1.624 31.069 29.700 -0.424 0.000 1.341 55 E HN 0.552 nan 8.360 nan 0.000 0.460 56 G N 0.892 109.743 108.800 0.084 0.000 2.594 56 G HA2 0.231 4.190 3.960 -0.003 0.000 0.243 56 G HA3 0.231 4.190 3.960 -0.003 0.000 0.243 56 G C -1.832 173.252 174.900 0.307 0.000 1.229 56 G CA -0.756 44.445 45.100 0.168 0.000 0.843 56 G HN 0.219 nan 8.290 nan 0.000 0.578 57 P HA 0.019 nan 4.420 nan 0.000 0.222 57 P C 1.314 178.803 177.300 0.315 0.000 1.153 57 P CA 0.871 64.205 63.100 0.391 0.000 0.798 57 P CB 0.354 32.196 31.700 0.236 0.000 0.796 58 E N -1.477 118.848 120.200 0.209 0.000 2.204 58 E HA -0.202 4.146 4.350 -0.003 0.000 0.194 58 E C 1.784 178.460 176.600 0.127 0.000 0.989 58 E CA 0.667 57.154 56.400 0.146 0.000 0.824 58 E CB -0.576 29.186 29.700 0.105 0.000 0.756 58 E HN 0.345 nan 8.360 nan 0.000 0.477 59 Y N -0.143 120.153 120.300 -0.007 0.000 2.181 59 Y HA -0.243 4.305 4.550 -0.004 0.000 0.288 59 Y C 1.546 177.363 175.900 -0.139 0.000 1.146 59 Y CA 1.596 59.612 58.100 -0.139 0.000 1.164 59 Y CB -0.264 38.004 38.460 -0.319 0.000 0.982 59 Y HN 0.026 nan 8.280 nan 0.000 0.515 60 W N 0.766 122.222 121.300 0.260 0.000 2.418 60 W HA -0.088 4.572 4.660 0.000 0.000 0.292 60 W C 1.975 178.519 176.519 0.042 0.000 1.213 60 W CA 0.972 58.416 57.345 0.164 0.000 1.283 60 W CB -0.327 29.260 29.460 0.212 0.000 1.119 60 W HN 0.076 nan 8.180 nan 0.000 0.542 61 D N -0.019 120.523 120.400 0.237 0.000 2.084 61 D HA -0.147 4.491 4.640 -0.003 0.000 0.194 61 D C 2.027 178.351 176.300 0.040 0.000 0.990 61 D CA 1.381 55.459 54.000 0.130 0.000 0.826 61 D CB -0.504 40.359 40.800 0.105 0.000 0.971 61 D HN 0.047 nan 8.370 nan 0.000 0.453 62 R N 0.536 121.020 120.500 -0.026 0.000 2.115 62 R HA -0.159 4.179 4.340 -0.003 0.000 0.239 62 R C 2.122 178.350 176.300 -0.120 0.000 1.133 62 R CA 1.323 57.367 56.100 -0.093 0.000 0.935 62 R CB -0.229 29.972 30.300 -0.165 0.000 0.853 62 R HN 0.230 nan 8.270 nan 0.000 0.433 63 E N -0.206 119.886 120.200 -0.180 0.000 2.106 63 E HA -0.106 4.243 4.350 -0.003 0.000 0.192 63 E C 2.074 178.648 176.600 -0.043 0.000 0.984 63 E CA 1.398 57.701 56.400 -0.161 0.000 0.806 63 E CB -0.178 29.380 29.700 -0.237 0.000 0.750 63 E HN 0.370 nan 8.360 nan 0.000 0.458 64 T N 1.427 116.020 114.554 0.065 0.000 2.668 64 T HA -0.181 4.168 4.350 -0.003 0.000 0.262 64 T C 1.893 176.586 174.700 -0.010 0.000 1.045 64 T CA 1.324 63.487 62.100 0.104 0.000 1.152 64 T CB -0.254 68.733 68.868 0.197 0.000 0.864 64 T HN 0.186 nan 8.240 nan 0.000 0.419 65 Q N 0.169 119.968 119.800 -0.002 0.000 2.234 65 Q HA -0.108 4.230 4.340 -0.003 0.000 0.206 65 Q C 2.271 178.217 176.000 -0.090 0.000 0.980 65 Q CA 1.081 56.867 55.803 -0.029 0.000 0.869 65 Q CB -0.308 28.419 28.738 -0.019 0.000 0.912 65 Q HN 0.562 nan 8.270 nan 0.000 0.436 66 I N -0.265 120.232 120.570 -0.121 0.000 2.142 66 I HA -0.264 3.905 4.170 -0.003 0.000 0.240 66 I C 2.241 178.228 176.117 -0.217 0.000 1.078 66 I CA 1.171 62.380 61.300 -0.151 0.000 1.343 66 I CB -0.186 37.729 38.000 -0.142 0.000 1.046 66 I HN 0.118 nan 8.210 nan 0.000 0.405 67 S N 0.123 115.612 115.700 -0.352 0.000 2.406 67 S HA -0.112 4.356 4.470 -0.003 0.000 0.228 67 S C 1.925 176.223 174.600 -0.503 0.000 1.020 67 S CA 0.895 58.727 58.200 -0.614 0.000 0.965 67 S CB -0.071 62.232 63.200 -1.494 0.000 0.798 67 S HN 0.299 nan 8.310 nan 0.000 0.488 68 K N 0.696 120.933 120.400 -0.271 0.000 2.057 68 K HA -0.066 4.253 4.320 -0.003 0.000 0.207 68 K C 2.240 178.795 176.600 -0.074 0.000 1.049 68 K CA 1.436 57.727 56.287 0.007 0.000 0.931 68 K CB -0.324 32.224 32.500 0.079 0.000 0.714 68 K HN 0.254 nan 8.250 nan 0.000 0.440 69 T N 0.935 115.411 114.554 -0.130 0.000 2.643 69 T HA -0.134 4.214 4.350 -0.003 0.000 0.264 69 T C 1.448 176.006 174.700 -0.236 0.000 1.045 69 T CA 1.517 63.527 62.100 -0.151 0.000 1.155 69 T CB -0.361 68.420 68.868 -0.145 0.000 0.863 69 T HN 0.358 nan 8.240 nan 0.000 0.420 70 N N 0.143 118.649 118.700 -0.323 0.000 2.348 70 N HA -0.106 4.632 4.740 -0.003 0.000 0.185 70 N C 1.782 176.832 175.510 -0.768 0.000 1.019 70 N CA 1.122 53.859 53.050 -0.523 0.000 0.880 70 N CB -0.100 38.063 38.487 -0.539 0.000 0.965 70 N HN 0.337 nan 8.380 nan 0.000 0.437 71 T N 1.158 115.381 114.554 -0.551 0.000 2.607 71 T HA -0.186 4.163 4.350 -0.003 0.000 0.267 71 T C 1.839 176.408 174.700 -0.218 0.000 1.049 71 T CA 1.138 63.040 62.100 -0.331 0.000 1.162 71 T CB -0.195 68.692 68.868 0.032 0.000 0.863 71 T HN 0.244 nan 8.240 nan 0.000 0.424 72 Q N 0.673 120.377 119.800 -0.161 0.000 2.016 72 Q HA -0.059 4.279 4.340 -0.003 0.000 0.200 72 Q C 2.748 178.657 176.000 -0.151 0.000 0.978 72 Q CA 1.604 57.339 55.803 -0.113 0.000 0.833 72 Q CB -1.296 27.388 28.738 -0.089 0.000 0.895 72 Q HN 0.554 nan 8.270 nan 0.000 0.427 73 T N 0.707 115.120 114.554 -0.235 0.000 2.685 73 T HA -0.209 4.139 4.350 -0.003 0.000 0.268 73 T C 1.768 176.282 174.700 -0.310 0.000 1.034 73 T CA 1.746 63.667 62.100 -0.299 0.000 1.149 73 T CB -0.483 68.127 68.868 -0.429 0.000 0.860 73 T HN 0.327 nan 8.240 nan 0.000 0.449 74 Y N 0.816 120.987 120.300 -0.216 0.000 2.365 74 Y HA 0.107 4.655 4.550 -0.003 0.000 0.293 74 Y C 2.750 178.619 175.900 -0.052 0.000 1.119 74 Y CA 0.348 58.376 58.100 -0.120 0.000 1.203 74 Y CB -0.048 38.305 38.460 -0.178 0.000 1.026 74 Y HN 0.012 nan 8.280 nan 0.000 0.549 75 R N 0.468 121.006 120.500 0.064 0.000 2.117 75 R HA -0.209 4.130 4.340 -0.003 0.000 0.243 75 R C 1.840 178.157 176.300 0.028 0.000 1.143 75 R CA 1.908 58.038 56.100 0.050 0.000 0.968 75 R CB -0.293 30.019 30.300 0.020 0.000 0.863 75 R HN 0.529 nan 8.270 nan 0.000 0.444 76 E N 0.344 120.538 120.200 -0.009 0.000 2.028 76 E HA -0.147 4.201 4.350 -0.003 0.000 0.191 76 E C 1.706 178.303 176.600 -0.005 0.000 0.988 76 E CA 1.195 57.580 56.400 -0.025 0.000 0.799 76 E CB -0.206 29.459 29.700 -0.058 0.000 0.755 76 E HN 0.469 nan 8.360 nan 0.000 0.447 77 N N 0.743 119.454 118.700 0.018 0.000 2.205 77 N HA -0.158 4.581 4.740 -0.003 0.000 0.186 77 N C 1.919 177.495 175.510 0.111 0.000 1.015 77 N CA 0.566 53.660 53.050 0.073 0.000 0.862 77 N CB -0.100 38.473 38.487 0.144 0.000 0.986 77 N HN 0.058 nan 8.380 nan 0.000 0.429 78 L N 0.748 122.053 121.223 0.137 0.000 2.141 78 L HA -0.107 4.232 4.340 -0.003 0.000 0.209 78 L C 2.385 179.290 176.870 0.060 0.000 1.094 78 L CA 1.095 56.018 54.840 0.138 0.000 0.763 78 L CB -0.122 42.016 42.059 0.132 0.000 0.908 78 L HN 0.135 nan 8.230 nan 0.000 0.437 79 R N -1.259 119.250 120.500 0.015 0.000 2.127 79 R HA -0.015 4.323 4.340 -0.003 0.000 0.217 79 R C 2.173 178.413 176.300 -0.099 0.000 1.074 79 R CA 1.328 57.408 56.100 -0.033 0.000 0.991 79 R CB -0.316 29.967 30.300 -0.029 0.000 0.895 79 R HN 0.283 nan 8.270 nan 0.000 0.450 80 T N 1.130 115.613 114.554 -0.118 0.000 2.833 80 T HA -0.095 4.253 4.350 -0.003 0.000 0.269 80 T C 1.941 176.419 174.700 -0.369 0.000 1.054 80 T CA 1.249 63.185 62.100 -0.274 0.000 1.135 80 T CB -0.102 68.655 68.868 -0.184 0.000 0.869 80 T HN 0.310 nan 8.240 nan 0.000 0.466 81 A N 1.953 124.705 122.820 -0.114 0.000 1.877 81 A HA -0.002 4.316 4.320 -0.003 0.000 0.216 81 A C 2.269 179.818 177.584 -0.058 0.000 1.186 81 A CA 0.999 52.997 52.037 -0.065 0.000 0.620 81 A CB -0.816 18.045 19.000 -0.232 0.000 0.822 81 A HN 0.362 nan 8.150 nan 0.000 0.443 82 L N -0.527 120.637 121.223 -0.099 0.000 2.081 82 L HA -0.214 4.124 4.340 -0.003 0.000 0.212 82 L C 2.734 179.585 176.870 -0.032 0.000 1.080 82 L CA 1.957 56.754 54.840 -0.072 0.000 0.754 82 L CB -1.096 40.921 42.059 -0.068 0.000 0.893 82 L HN 0.485 nan 8.230 nan 0.000 0.433 83 R N -1.443 118.984 120.500 -0.122 0.000 2.066 83 R HA -0.177 4.161 4.340 -0.003 0.000 0.232 83 R C 2.294 178.558 176.300 -0.060 0.000 1.131 83 R CA 1.210 57.227 56.100 -0.139 0.000 0.955 83 R CB -0.358 29.780 30.300 -0.270 0.000 0.851 83 R HN 0.258 nan 8.270 nan 0.000 0.432 84 Y N -0.604 119.704 120.300 0.012 0.000 2.181 84 Y HA -0.206 4.343 4.550 -0.003 0.000 0.288 84 Y C 1.741 177.581 175.900 -0.100 0.000 1.146 84 Y CA 1.041 59.114 58.100 -0.045 0.000 1.164 84 Y CB -0.588 37.855 38.460 -0.029 0.000 0.982 84 Y HN 0.078 nan 8.280 nan 0.000 0.515 85 Y N -0.416 119.918 120.300 0.057 0.000 2.466 85 Y HA 0.127 4.676 4.550 -0.003 0.000 0.272 85 Y C 0.710 176.626 175.900 0.027 0.000 1.169 85 Y CA -0.319 57.796 58.100 0.026 0.000 1.285 85 Y CB -0.412 38.044 38.460 -0.008 0.000 1.078 85 Y HN 0.136 nan 8.280 nan 0.000 0.523 86 N N 1.217 119.996 118.700 0.131 0.000 2.725 86 N HA -0.231 4.507 4.740 -0.003 0.000 0.249 86 N C -0.591 174.976 175.510 0.094 0.000 1.103 86 N CA 0.720 53.819 53.050 0.081 0.000 0.707 86 N CB -1.026 37.498 38.487 0.062 0.000 1.043 86 N HN 0.531 nan 8.380 nan 0.000 0.553 87 Q N 0.236 120.097 119.800 0.102 0.000 2.299 87 Q HA 0.328 4.666 4.340 -0.003 0.000 0.246 87 Q C 0.399 176.457 176.000 0.097 0.000 0.935 87 Q CA -0.356 55.517 55.803 0.117 0.000 0.887 87 Q CB 0.813 29.606 28.738 0.092 0.000 1.223 87 Q HN 0.278 nan 8.270 nan 0.000 0.439 88 S N 0.965 116.740 115.700 0.125 0.000 2.568 88 S HA -0.014 4.455 4.470 -0.003 0.000 0.282 88 S C 0.636 175.303 174.600 0.111 0.000 1.338 88 S CA -0.533 57.727 58.200 0.101 0.000 1.045 88 S CB 0.909 64.164 63.200 0.092 0.000 0.873 88 S HN 0.647 nan 8.310 nan 0.000 0.516 89 E N 1.460 121.704 120.200 0.074 0.000 2.106 89 E HA -0.119 4.230 4.350 -0.003 0.000 0.192 89 E C 2.198 178.845 176.600 0.078 0.000 0.984 89 E CA 0.993 57.434 56.400 0.068 0.000 0.806 89 E CB -0.272 29.453 29.700 0.042 0.000 0.750 89 E HN 0.848 nan 8.360 nan 0.000 0.458 90 A N 1.427 124.286 122.820 0.065 0.000 2.067 90 A HA 0.018 4.337 4.320 -0.003 0.000 0.219 90 A C 1.496 179.109 177.584 0.049 0.000 1.158 90 A CA 0.868 52.934 52.037 0.048 0.000 0.661 90 A CB -0.618 18.402 19.000 0.033 0.000 0.801 90 A HN 0.223 nan 8.150 nan 0.000 0.452 91 G N -0.298 108.551 108.800 0.082 0.000 2.491 91 G HA2 0.367 4.325 3.960 -0.003 0.000 0.238 91 G HA3 0.367 4.325 3.960 -0.003 0.000 0.238 91 G C 0.005 174.906 174.900 0.003 0.000 1.277 91 G CA 0.536 45.650 45.100 0.023 0.000 0.851 91 G HN 0.300 nan 8.290 nan 0.000 0.573 92 S N 1.147 116.739 115.700 -0.180 0.000 2.442 92 S HA 0.541 5.009 4.470 -0.003 0.000 0.297 92 S C -0.319 174.063 174.600 -0.363 0.000 1.131 92 S CA -0.818 57.300 58.200 -0.137 0.000 1.092 92 S CB 0.278 63.422 63.200 -0.094 0.000 0.998 92 S HN 0.632 nan 8.310 nan 0.000 0.478 93 H N 2.942 121.960 119.070 -0.086 0.000 2.864 93 H HA 0.597 5.151 4.556 -0.003 0.000 0.354 93 H C -0.806 174.396 175.328 -0.209 0.000 1.208 93 H CA -0.782 55.143 56.048 -0.205 0.000 1.191 93 H CB 1.619 31.227 29.762 -0.256 0.000 1.889 93 H HN 0.467 nan 8.280 nan 0.000 0.574 94 I N 2.020 122.463 120.570 -0.211 0.000 2.607 94 I HA 0.243 4.411 4.170 -0.003 0.000 0.290 94 I C -0.555 175.450 176.117 -0.186 0.000 1.129 94 I CA -0.436 60.776 61.300 -0.147 0.000 1.042 94 I CB 2.370 40.307 38.000 -0.105 0.000 1.242 94 I HN 0.216 nan 8.210 nan 0.000 0.421 95 I N 5.644 126.197 120.570 -0.029 0.000 2.437 95 I HA 0.389 4.557 4.170 -0.003 0.000 0.298 95 I C -0.537 175.627 176.117 0.078 0.000 0.984 95 I CA -0.562 60.783 61.300 0.075 0.000 1.214 95 I CB 1.672 39.782 38.000 0.184 0.000 1.365 95 I HN 0.473 nan 8.210 nan 0.000 0.469 96 Q N 5.918 125.806 119.800 0.146 0.000 2.304 96 Q HA 0.507 4.845 4.340 -0.003 0.000 0.270 96 Q C -0.968 175.148 176.000 0.193 0.000 1.035 96 Q CA -0.807 55.087 55.803 0.151 0.000 0.781 96 Q CB 3.443 32.262 28.738 0.135 0.000 1.261 96 Q HN 0.497 nan 8.270 nan 0.000 0.444 97 R N 2.919 123.515 120.500 0.161 0.000 2.740 97 R HA 0.679 5.017 4.340 -0.003 0.000 0.282 97 R C -1.493 174.826 176.300 0.031 0.000 0.969 97 R CA -0.597 55.508 56.100 0.009 0.000 0.918 97 R CB 1.868 32.109 30.300 -0.097 0.000 1.175 97 R HN 0.762 nan 8.270 nan 0.000 0.464 98 M N 4.978 124.573 119.600 -0.008 0.000 2.224 98 M HA 0.334 4.812 4.480 -0.003 0.000 0.281 98 M C -2.089 174.218 176.300 0.012 0.000 1.025 98 M CA -0.706 54.542 55.300 -0.086 0.000 0.954 98 M CB 1.743 34.357 32.600 0.023 0.000 1.639 98 M HN 0.735 nan 8.290 nan 0.000 0.461 99 Y N 2.642 122.809 120.300 -0.223 0.000 2.609 99 Y HA 1.007 5.555 4.550 -0.003 0.000 0.342 99 Y C -0.476 175.419 175.900 -0.009 0.000 1.058 99 Y CA -0.169 57.914 58.100 -0.029 0.000 1.055 99 Y CB 1.798 40.273 38.460 0.025 0.000 1.292 99 Y HN 0.923 nan 8.280 nan 0.000 0.476 100 G N -0.413 108.438 108.800 0.085 0.000 2.333 100 G HA2 0.431 4.390 3.960 -0.003 0.000 0.288 100 G HA3 0.431 4.390 3.960 -0.003 0.000 0.288 100 G C -1.692 173.294 174.900 0.144 0.000 1.286 100 G CA -0.441 44.648 45.100 -0.017 0.000 0.865 100 G HN 1.655 nan 8.290 nan 0.000 0.506 101 c N -1.138 117.505 118.600 0.071 0.000 3.170 101 c HA 0.872 5.440 4.570 -0.003 0.000 0.319 101 c C -1.534 172.607 174.090 0.085 0.000 1.260 101 c CA -1.222 55.178 56.329 0.119 0.000 1.374 101 c CB 1.694 44.229 42.510 0.041 0.000 1.739 101 c HN 0.764 nan 8.230 nan 0.000 0.479 102 D N 1.006 121.483 120.400 0.128 0.000 2.350 102 D HA 0.587 5.225 4.640 -0.003 0.000 0.245 102 D C 0.856 177.193 176.300 0.061 0.000 1.036 102 D CA -0.322 53.734 54.000 0.094 0.000 0.848 102 D CB 2.349 43.232 40.800 0.139 0.000 1.307 102 D HN 0.447 nan 8.370 nan 0.000 0.469 103 V N 0.977 120.922 119.914 0.052 0.000 2.450 103 V HA 0.321 4.440 4.120 -0.003 0.000 0.222 103 V C 1.531 177.641 176.094 0.027 0.000 1.102 103 V CA 1.398 63.719 62.300 0.036 0.000 1.102 103 V CB -0.632 31.215 31.823 0.041 0.000 0.715 103 V HN 0.657 nan 8.190 nan 0.000 0.491 104 G N -0.349 108.468 108.800 0.029 0.000 2.446 104 G HA2 0.235 4.193 3.960 -0.003 0.000 0.202 104 G HA3 0.235 4.193 3.960 -0.003 0.000 0.202 104 G C -1.520 173.417 174.900 0.061 0.000 1.842 104 G CA 0.768 45.900 45.100 0.053 0.000 0.703 104 G HN 0.459 nan 8.290 nan 0.000 0.731 105 P HA 0.114 nan 4.420 nan 0.000 0.219 105 P C 0.168 177.482 177.300 0.024 0.000 1.154 105 P CA 0.779 63.902 63.100 0.039 0.000 0.826 105 P CB -0.036 31.669 31.700 0.009 0.000 0.795 106 D N -0.121 120.285 120.400 0.010 0.000 2.329 106 D HA 0.149 4.787 4.640 -0.003 0.000 0.246 106 D C 0.568 176.870 176.300 0.002 0.000 1.111 106 D CA -0.491 53.511 54.000 0.003 0.000 0.941 106 D CB 1.097 41.895 40.800 -0.003 0.000 1.169 106 D HN 0.024 nan 8.370 nan 0.000 0.441 107 G N 1.164 109.960 108.800 -0.007 0.000 3.899 107 G HA2 0.065 4.024 3.960 -0.003 0.000 0.293 107 G HA3 0.065 4.024 3.960 -0.003 0.000 0.293 107 G C 0.686 175.576 174.900 -0.017 0.000 1.054 107 G CA -0.391 44.701 45.100 -0.013 0.000 0.846 107 G HN 0.193 nan 8.290 nan 0.000 0.525 108 R N -0.615 119.879 120.500 -0.011 0.000 2.523 108 R HA 0.542 4.880 4.340 -0.003 0.000 0.216 108 R C -0.328 175.965 176.300 -0.011 0.000 1.279 108 R CA -0.850 55.241 56.100 -0.014 0.000 1.015 108 R CB -0.242 30.051 30.300 -0.012 0.000 1.756 108 R HN 0.234 nan 8.270 nan 0.000 0.528 109 L N 0.557 121.773 121.223 -0.012 0.000 2.360 109 L HA 0.209 4.547 4.340 -0.003 0.000 0.271 109 L C 0.371 177.242 176.870 0.002 0.000 1.057 109 L CA 0.143 54.980 54.840 -0.005 0.000 0.803 109 L CB 1.001 43.052 42.059 -0.013 0.000 1.207 109 L HN 0.374 nan 8.230 nan 0.000 0.445 110 L N 1.882 123.114 121.223 0.015 0.000 2.638 110 L HA 0.460 4.798 4.340 -0.003 0.000 0.195 110 L C 0.168 177.042 176.870 0.006 0.000 1.065 110 L CA 0.660 55.509 54.840 0.014 0.000 0.859 110 L CB -0.079 41.996 42.059 0.027 0.000 1.269 110 L HN 0.839 nan 8.230 nan 0.000 0.484 111 R N -1.790 118.726 120.500 0.026 0.000 2.734 111 R HA 0.681 5.019 4.340 -0.003 0.000 0.271 111 R C -0.656 175.656 176.300 0.020 0.000 1.021 111 R CA -0.625 55.462 56.100 -0.022 0.000 0.893 111 R CB 0.787 31.029 30.300 -0.096 0.000 1.244 111 R HN -0.027 nan 8.270 nan 0.000 0.464 112 G N 0.527 109.294 108.800 -0.056 0.000 2.432 112 G HA2 0.626 4.584 3.960 -0.003 0.000 0.331 112 G HA3 0.626 4.584 3.960 -0.003 0.000 0.331 112 G C -1.679 173.186 174.900 -0.059 0.000 1.170 112 G CA -0.627 44.497 45.100 0.040 0.000 0.943 112 G HN 0.361 nan 8.290 nan 0.000 0.483 113 Y N -0.021 120.329 120.300 0.083 0.000 2.425 113 Y HA 0.556 5.105 4.550 -0.003 0.000 0.344 113 Y C -0.596 175.414 175.900 0.182 0.000 0.969 113 Y CA -1.099 57.065 58.100 0.106 0.000 1.052 113 Y CB 3.060 41.562 38.460 0.069 0.000 1.215 113 Y HN 0.477 nan 8.280 nan 0.000 0.451 114 D N 2.382 122.989 120.400 0.346 0.000 2.452 114 D HA 0.262 4.900 4.640 -0.003 0.000 0.226 114 D C -1.570 174.992 176.300 0.437 0.000 1.366 114 D CA -0.440 53.790 54.000 0.383 0.000 0.986 114 D CB 0.818 41.866 40.800 0.414 0.000 1.420 114 D HN 0.639 nan 8.370 nan 0.000 0.583 115 Q N 2.433 122.427 119.800 0.323 0.000 2.285 115 Q HA 0.416 4.754 4.340 -0.003 0.000 0.269 115 Q C -1.177 174.997 176.000 0.290 0.000 1.030 115 Q CA -0.853 55.179 55.803 0.381 0.000 0.788 115 Q CB 2.389 31.315 28.738 0.313 0.000 1.266 115 Q HN 0.364 nan 8.270 nan 0.000 0.438 116 Y N 0.375 120.921 120.300 0.411 0.000 2.528 116 Y HA 0.825 5.374 4.550 -0.003 0.000 0.335 116 Y C -0.068 176.058 175.900 0.377 0.000 1.093 116 Y CA -0.892 57.454 58.100 0.410 0.000 1.134 116 Y CB 2.147 40.903 38.460 0.493 0.000 1.253 116 Y HN 0.690 nan 8.280 nan 0.000 0.478 117 A N 1.436 124.541 122.820 0.475 0.000 2.547 117 A HA 0.600 4.918 4.320 -0.003 0.000 0.297 117 A C -2.503 175.269 177.584 0.313 0.000 1.056 117 A CA -0.631 51.634 52.037 0.380 0.000 0.688 117 A CB 0.916 20.081 19.000 0.276 0.000 1.282 117 A HN 0.660 nan 8.150 nan 0.000 0.400 118 Y N 1.328 121.720 120.300 0.153 0.000 2.341 118 Y HA 0.458 5.006 4.550 -0.003 0.000 0.338 118 Y C 0.029 175.959 175.900 0.049 0.000 0.965 118 Y CA -0.038 58.081 58.100 0.031 0.000 1.108 118 Y CB 1.297 39.703 38.460 -0.090 0.000 1.180 118 Y HN 0.923 nan 8.280 nan 0.000 0.458 119 D N 4.329 124.506 120.400 -0.372 0.000 2.701 119 D HA -0.185 4.454 4.640 -0.003 0.000 0.235 119 D C 0.908 177.191 176.300 -0.029 0.000 1.155 119 D CA 2.040 55.908 54.000 -0.220 0.000 0.649 119 D CB -1.090 39.589 40.800 -0.202 0.000 1.050 119 D HN 1.175 nan 8.370 nan 0.000 0.425 120 G N -0.301 108.507 108.800 0.015 0.000 2.246 120 G HA2 -0.351 3.607 3.960 -0.003 0.000 0.273 120 G HA3 -0.351 3.607 3.960 -0.003 0.000 0.273 120 G C 0.030 174.993 174.900 0.105 0.000 1.055 120 G CA 0.672 45.808 45.100 0.059 0.000 0.851 120 G HN 0.516 nan 8.290 nan 0.000 0.500 121 K N 0.092 120.590 120.400 0.162 0.000 2.464 121 K HA 0.330 4.648 4.320 -0.003 0.000 0.253 121 K C -0.775 175.978 176.600 0.255 0.000 0.933 121 K CA -1.153 55.253 56.287 0.198 0.000 0.801 121 K CB 1.706 34.343 32.500 0.228 0.000 1.271 121 K HN 0.058 nan 8.250 nan 0.000 0.430 122 D N 2.112 122.647 120.400 0.225 0.000 2.520 122 D HA -0.097 4.541 4.640 -0.003 0.000 0.243 122 D C -0.116 176.366 176.300 0.303 0.000 1.160 122 D CA 0.902 55.052 54.000 0.250 0.000 0.877 122 D CB 0.494 41.404 40.800 0.183 0.000 1.150 122 D HN 0.518 nan 8.370 nan 0.000 0.494 123 Y N 3.810 124.242 120.300 0.221 0.000 2.453 123 Y HA 0.315 4.864 4.550 -0.003 0.000 0.273 123 Y C 0.454 176.425 175.900 0.119 0.000 1.130 123 Y CA 0.239 58.451 58.100 0.186 0.000 1.271 123 Y CB 0.562 39.163 38.460 0.236 0.000 1.253 123 Y HN 0.393 nan 8.280 nan 0.000 0.512 124 I N 0.534 121.273 120.570 0.283 0.000 2.934 124 I HA 0.688 4.856 4.170 -0.003 0.000 0.306 124 I C -1.670 174.698 176.117 0.417 0.000 1.110 124 I CA -1.178 60.217 61.300 0.159 0.000 1.019 124 I CB 2.130 40.089 38.000 -0.069 0.000 1.227 124 I HN 0.187 nan 8.210 nan 0.000 0.434 125 A N 5.738 128.817 122.820 0.433 0.000 2.455 125 A HA 0.613 4.932 4.320 -0.003 0.000 0.300 125 A C -1.784 176.128 177.584 0.548 0.000 1.040 125 A CA -0.490 51.831 52.037 0.473 0.000 0.697 125 A CB 1.573 20.747 19.000 0.290 0.000 1.265 125 A HN 0.581 nan 8.150 nan 0.000 0.407 126 L N 2.565 124.076 121.223 0.479 0.000 2.313 126 L HA 0.339 4.678 4.340 -0.003 0.000 0.282 126 L C 0.015 176.866 176.870 -0.031 0.000 1.092 126 L CA -0.194 54.670 54.840 0.041 0.000 0.831 126 L CB -0.028 41.992 42.059 -0.065 0.000 1.159 126 L HN 0.709 nan 8.230 nan 0.000 0.442 127 N N 3.363 121.987 118.700 -0.126 0.000 2.317 127 N HA 0.018 4.756 4.740 -0.003 0.000 0.245 127 N C 0.506 175.939 175.510 -0.129 0.000 1.294 127 N CA -0.129 52.865 53.050 -0.093 0.000 0.924 127 N CB 0.392 38.826 38.487 -0.089 0.000 1.186 127 N HN 0.574 nan 8.380 nan 0.000 0.495 128 E N -0.298 119.833 120.200 -0.115 0.000 2.482 128 E HA -0.086 4.262 4.350 -0.003 0.000 0.196 128 E C 0.382 176.918 176.600 -0.107 0.000 1.047 128 E CA 0.419 56.741 56.400 -0.131 0.000 0.869 128 E CB 0.056 29.679 29.700 -0.129 0.000 0.836 128 E HN 0.509 nan 8.360 nan 0.000 0.520 129 D N 0.443 120.781 120.400 -0.103 0.000 2.349 129 D HA -0.086 4.552 4.640 -0.003 0.000 0.215 129 D C 0.688 176.923 176.300 -0.110 0.000 1.016 129 D CA 0.099 54.044 54.000 -0.091 0.000 0.870 129 D CB 0.050 40.804 40.800 -0.076 0.000 0.917 129 D HN 0.148 nan 8.370 nan 0.000 0.524 130 L N 0.661 121.793 121.223 -0.152 0.000 3.843 130 L HA -0.256 4.083 4.340 -0.003 0.000 0.411 130 L C 0.508 177.266 176.870 -0.188 0.000 1.205 130 L CA 0.645 55.383 54.840 -0.170 0.000 0.945 130 L CB -2.676 39.327 42.059 -0.093 0.000 1.929 130 L HN 0.285 nan 8.230 nan 0.000 0.934 131 S N -3.797 111.763 115.700 -0.233 0.000 2.700 131 S HA 0.301 4.769 4.470 -0.003 0.000 0.272 131 S C 0.250 174.715 174.600 -0.225 0.000 1.052 131 S CA 0.216 58.306 58.200 -0.184 0.000 1.317 131 S CB 0.921 64.069 63.200 -0.087 0.000 1.212 131 S HN 0.525 nan 8.310 nan 0.000 0.675 132 S N -0.307 115.187 115.700 -0.343 0.000 2.618 132 S HA 0.850 5.318 4.470 -0.003 0.000 0.277 132 S C -1.726 172.623 174.600 -0.418 0.000 1.138 132 S CA -0.932 57.112 58.200 -0.260 0.000 0.844 132 S CB 0.836 63.992 63.200 -0.073 0.000 1.127 132 S HN 0.427 nan 8.310 nan 0.000 0.474 133 W N 0.092 121.430 121.300 0.063 0.000 2.799 133 W HA 0.640 5.298 4.660 -0.003 0.000 0.349 133 W C -0.528 176.004 176.519 0.023 0.000 1.100 133 W CA -0.636 56.751 57.345 0.071 0.000 1.174 133 W CB 1.877 31.386 29.460 0.081 0.000 1.427 133 W HN 0.587 nan 8.180 nan 0.000 0.547 134 T N 2.230 116.954 114.554 0.284 0.000 2.772 134 T HA 0.592 4.940 4.350 -0.003 0.000 0.288 134 T C -0.320 174.429 174.700 0.081 0.000 0.994 134 T CA -0.458 61.727 62.100 0.142 0.000 0.951 134 T CB 0.687 69.624 68.868 0.116 0.000 0.933 134 T HN 0.490 nan 8.240 nan 0.000 0.447 135 A N 2.447 125.261 122.820 -0.009 0.000 2.269 135 A HA 0.725 5.043 4.320 -0.003 0.000 0.302 135 A C 1.307 178.827 177.584 -0.107 0.000 1.266 135 A CA -0.498 51.461 52.037 -0.130 0.000 0.894 135 A CB 0.311 19.202 19.000 -0.182 0.000 1.147 135 A HN 0.964 nan 8.150 nan 0.000 0.537 136 A N 2.809 125.554 122.820 -0.126 0.000 1.854 136 A HA 0.212 4.531 4.320 -0.003 0.000 0.214 136 A C 0.828 178.368 177.584 -0.073 0.000 1.192 136 A CA 1.733 53.739 52.037 -0.052 0.000 0.611 136 A CB -0.400 18.607 19.000 0.013 0.000 0.832 136 A HN 0.883 nan 8.150 nan 0.000 0.442 137 D N -3.796 116.520 120.400 -0.141 0.000 2.553 137 D HA 0.388 5.026 4.640 -0.003 0.000 0.249 137 D C 0.762 176.924 176.300 -0.230 0.000 1.062 137 D CA 0.162 54.079 54.000 -0.139 0.000 1.085 137 D CB 0.344 41.094 40.800 -0.083 0.000 1.350 137 D HN 0.046 nan 8.370 nan 0.000 0.575 138 T N -3.493 110.930 114.554 -0.219 0.000 3.007 138 T HA -0.003 4.346 4.350 -0.003 0.000 0.270 138 T C 1.772 176.265 174.700 -0.345 0.000 1.107 138 T CA 0.770 62.724 62.100 -0.242 0.000 1.118 138 T CB -0.536 68.220 68.868 -0.186 0.000 0.889 138 T HN 0.492 nan 8.240 nan 0.000 0.506 139 A N 1.633 124.191 122.820 -0.435 0.000 1.897 139 A HA 0.512 4.831 4.320 -0.003 0.000 0.215 139 A C 2.775 179.965 177.584 -0.657 0.000 1.181 139 A CA 1.270 52.974 52.037 -0.556 0.000 0.620 139 A CB -1.237 17.359 19.000 -0.673 0.000 0.821 139 A HN 0.678 nan 8.150 nan 0.000 0.443 140 A N -0.506 121.858 122.820 -0.759 0.000 1.972 140 A HA -0.189 4.129 4.320 -0.003 0.000 0.219 140 A C 2.052 179.208 177.584 -0.713 0.000 1.169 140 A CA 1.561 52.937 52.037 -1.101 0.000 0.635 140 A CB -0.528 17.775 19.000 -1.161 0.000 0.810 140 A HN 0.651 nan 8.150 nan 0.000 0.446 141 Q N -0.488 119.004 119.800 -0.513 0.000 2.135 141 Q HA -0.168 4.170 4.340 -0.003 0.000 0.204 141 Q C 1.878 177.641 176.000 -0.396 0.000 0.981 141 Q CA 1.243 56.816 55.803 -0.382 0.000 0.856 141 Q CB -0.374 28.202 28.738 -0.270 0.000 0.902 141 Q HN 0.610 nan 8.270 nan 0.000 0.425 142 I N 0.372 120.661 120.570 -0.468 0.000 2.091 142 I HA -0.312 3.857 4.170 -0.003 0.000 0.240 142 I C 2.034 177.879 176.117 -0.453 0.000 1.046 142 I CA 1.869 62.906 61.300 -0.439 0.000 1.306 142 I CB -1.515 36.093 38.000 -0.654 0.000 1.018 142 I HN 0.177 nan 8.210 nan 0.000 0.404 143 T N -0.307 113.877 114.554 -0.618 0.000 3.057 143 T HA -0.025 4.323 4.350 -0.003 0.000 0.254 143 T C 1.751 175.771 174.700 -1.134 0.000 1.094 143 T CA 0.288 61.943 62.100 -0.742 0.000 1.088 143 T CB 0.324 68.801 68.868 -0.652 0.000 0.934 143 T HN 0.350 nan 8.240 nan 0.000 0.497 144 Q N 1.314 120.621 119.800 -0.822 0.000 1.990 144 Q HA -0.029 4.309 4.340 -0.003 0.000 0.200 144 Q C 2.337 178.097 176.000 -0.401 0.000 0.980 144 Q CA 1.221 56.625 55.803 -0.664 0.000 0.832 144 Q CB 0.031 28.544 28.738 -0.377 0.000 0.897 144 Q HN 0.333 nan 8.270 nan 0.000 0.427 145 R N 0.208 120.541 120.500 -0.279 0.000 2.159 145 R HA -0.112 4.226 4.340 -0.003 0.000 0.237 145 R C 2.352 178.589 176.300 -0.104 0.000 1.131 145 R CA 1.234 57.249 56.100 -0.142 0.000 0.982 145 R CB -0.035 30.193 30.300 -0.120 0.000 0.868 145 R HN 0.225 nan 8.270 nan 0.000 0.453 146 K N -0.394 119.902 120.400 -0.174 0.000 2.002 146 K HA -0.173 4.146 4.320 -0.003 0.000 0.209 146 K C 1.795 178.469 176.600 0.124 0.000 1.048 146 K CA 1.398 57.657 56.287 -0.047 0.000 0.930 146 K CB -0.073 32.379 32.500 -0.080 0.000 0.714 146 K HN 0.248 nan 8.250 nan 0.000 0.438 147 W N 1.581 122.754 121.300 -0.211 0.000 2.476 147 W HA 0.033 4.691 4.660 -0.003 0.000 0.281 147 W C 1.790 178.291 176.519 -0.029 0.000 1.230 147 W CA 0.029 57.252 57.345 -0.204 0.000 1.287 147 W CB -0.868 28.268 29.460 -0.541 0.000 1.108 147 W HN 0.220 nan 8.180 nan 0.000 0.567 148 E N 0.547 120.859 120.200 0.186 0.000 2.033 148 E HA -0.224 4.125 4.350 -0.003 0.000 0.199 148 E C 2.309 179.000 176.600 0.151 0.000 1.011 148 E CA 2.084 58.607 56.400 0.204 0.000 0.815 148 E CB -0.508 29.264 29.700 0.120 0.000 0.755 148 E HN 0.120 nan 8.360 nan 0.000 0.451 149 A N 0.782 123.661 122.820 0.098 0.000 2.014 149 A HA 0.046 4.364 4.320 -0.003 0.000 0.218 149 A C 2.146 179.776 177.584 0.076 0.000 1.163 149 A CA 1.292 53.373 52.037 0.072 0.000 0.652 149 A CB -0.201 18.826 19.000 0.044 0.000 0.808 149 A HN 0.271 nan 8.150 nan 0.000 0.449 150 A N -0.979 121.900 122.820 0.099 0.000 2.251 150 A HA 0.300 4.618 4.320 -0.003 0.000 0.209 150 A C 1.015 178.647 177.584 0.081 0.000 1.187 150 A CA 0.238 52.321 52.037 0.078 0.000 0.823 150 A CB -0.398 18.647 19.000 0.075 0.000 0.846 150 A HN 0.483 nan 8.150 nan 0.000 0.486 151 R N -1.535 119.037 120.500 0.119 0.000 3.322 151 R HA -0.160 4.179 4.340 -0.003 0.000 0.253 151 R C 0.519 176.897 176.300 0.131 0.000 0.987 151 R CA 0.440 56.616 56.100 0.126 0.000 0.666 151 R CB -2.355 27.992 30.300 0.079 0.000 1.072 151 R HN 0.326 nan 8.270 nan 0.000 0.447 152 V N -0.742 119.286 119.914 0.189 0.000 2.719 152 V HA -0.217 3.901 4.120 -0.003 0.000 0.252 152 V C 2.665 178.930 176.094 0.286 0.000 1.065 152 V CA 1.873 64.267 62.300 0.156 0.000 1.086 152 V CB -0.370 31.456 31.823 0.005 0.000 0.700 152 V HN 0.695 nan 8.190 nan 0.000 0.467 153 A N 0.913 123.960 122.820 0.380 0.000 1.870 153 A HA -0.364 3.954 4.320 -0.003 0.000 0.219 153 A C 2.167 179.799 177.584 0.080 0.000 1.224 153 A CA 2.621 54.762 52.037 0.172 0.000 0.650 153 A CB -0.724 18.330 19.000 0.090 0.000 0.836 153 A HN 0.609 nan 8.150 nan 0.000 0.454 154 E N -1.213 119.033 120.200 0.076 0.000 2.077 154 E HA -0.181 4.167 4.350 -0.003 0.000 0.193 154 E C 1.447 178.084 176.600 0.061 0.000 0.989 154 E CA 1.247 57.677 56.400 0.050 0.000 0.800 154 E CB -0.030 29.697 29.700 0.045 0.000 0.746 154 E HN 0.605 nan 8.360 nan 0.000 0.452 155 Q N 1.120 120.959 119.800 0.065 0.000 3.041 155 Q HA 0.022 4.360 4.340 -0.003 0.000 0.372 155 Q C -0.464 175.577 176.000 0.068 0.000 1.241 155 Q CA 0.175 56.014 55.803 0.060 0.000 1.010 155 Q CB 0.010 28.761 28.738 0.023 0.000 1.467 155 Q HN 0.097 nan 8.270 nan 0.000 0.462 156 D N -0.081 120.384 120.400 0.109 0.000 2.468 156 D HA 0.004 4.642 4.640 -0.003 0.000 0.243 156 D C 1.263 177.662 176.300 0.165 0.000 0.994 156 D CA 0.107 54.206 54.000 0.166 0.000 0.932 156 D CB 0.097 40.997 40.800 0.166 0.000 1.078 156 D HN 0.392 nan 8.370 nan 0.000 0.473 157 R N 1.149 121.700 120.500 0.084 0.000 2.165 157 R HA -0.254 4.085 4.340 -0.003 0.000 0.254 157 R C 2.071 178.406 176.300 0.057 0.000 1.153 157 R CA 1.927 58.056 56.100 0.048 0.000 0.971 157 R CB -0.195 30.111 30.300 0.010 0.000 0.878 157 R HN 0.106 nan 8.270 nan 0.000 0.449 158 A N -0.206 122.660 122.820 0.076 0.000 1.902 158 A HA -0.233 4.085 4.320 -0.003 0.000 0.217 158 A C 1.988 179.635 177.584 0.106 0.000 1.181 158 A CA 1.537 53.618 52.037 0.074 0.000 0.623 158 A CB -0.856 18.189 19.000 0.073 0.000 0.818 158 A HN 0.669 nan 8.150 nan 0.000 0.443 159 Y N 0.506 120.830 120.300 0.040 0.000 2.163 159 Y HA -0.082 4.466 4.550 -0.003 0.000 0.288 159 Y C 1.882 177.830 175.900 0.081 0.000 1.136 159 Y CA 1.720 59.856 58.100 0.061 0.000 1.147 159 Y CB -0.404 38.099 38.460 0.072 0.000 0.987 159 Y HN 0.176 nan 8.280 nan 0.000 0.509 160 L N 0.200 121.343 121.223 -0.135 0.000 2.131 160 L HA -0.175 4.163 4.340 -0.003 0.000 0.210 160 L C 2.162 178.936 176.870 -0.160 0.000 1.092 160 L CA 1.745 56.453 54.840 -0.220 0.000 0.759 160 L CB -0.516 41.557 42.059 0.024 0.000 0.903 160 L HN 0.314 nan 8.230 nan 0.000 0.435 161 E N -0.441 119.709 120.200 -0.083 0.000 2.371 161 E HA -0.013 4.335 4.350 -0.003 0.000 0.194 161 E C 1.652 178.212 176.600 -0.067 0.000 1.012 161 E CA 0.498 56.863 56.400 -0.058 0.000 0.860 161 E CB 0.220 29.905 29.700 -0.026 0.000 0.811 161 E HN 0.534 nan 8.360 nan 0.000 0.502 162 G N 1.048 109.799 108.800 -0.083 0.000 2.754 162 G HA2 -0.028 3.930 3.960 -0.003 0.000 0.210 162 G HA3 -0.028 3.930 3.960 -0.003 0.000 0.210 162 G C 1.005 175.851 174.900 -0.090 0.000 2.092 162 G CA -0.314 44.752 45.100 -0.055 0.000 0.766 162 G HN 0.112 nan 8.290 nan 0.000 0.745 163 L N 0.733 121.929 121.223 -0.044 0.000 2.187 163 L HA -0.051 4.288 4.340 -0.003 0.000 0.213 163 L C 2.601 179.415 176.870 -0.093 0.000 1.100 163 L CA 1.568 56.417 54.840 0.015 0.000 0.765 163 L CB -0.867 41.339 42.059 0.246 0.000 0.904 163 L HN 0.378 nan 8.230 nan 0.000 0.437 164 c N -1.324 117.005 118.600 -0.451 0.000 2.442 164 c HA -0.137 4.431 4.570 -0.003 0.000 0.279 164 c C 2.895 176.913 174.090 -0.121 0.000 1.237 164 c CA 1.439 57.552 56.329 -0.360 0.000 1.722 164 c CB -0.939 41.227 42.510 -0.574 0.000 2.056 164 c HN 0.594 nan 8.230 nan 0.000 0.469 165 V N -0.377 119.458 119.914 -0.133 0.000 2.548 165 V HA -0.113 4.005 4.120 -0.003 0.000 0.249 165 V C 2.127 178.170 176.094 -0.085 0.000 1.055 165 V CA 2.311 64.563 62.300 -0.079 0.000 1.065 165 V CB -1.104 30.679 31.823 -0.067 0.000 0.681 165 V HN 0.633 nan 8.190 nan 0.000 0.462 166 E N 1.970 122.117 120.200 -0.088 0.000 2.023 166 E HA -0.197 4.152 4.350 -0.003 0.000 0.196 166 E C 2.506 179.019 176.600 -0.146 0.000 1.003 166 E CA 2.193 58.537 56.400 -0.092 0.000 0.809 166 E CB -0.327 29.335 29.700 -0.062 0.000 0.755 166 E HN 0.873 nan 8.360 nan 0.000 0.449 167 S N 1.015 116.624 115.700 -0.152 0.000 2.382 167 S HA -0.159 4.309 4.470 -0.003 0.000 0.228 167 S C 2.065 176.337 174.600 -0.548 0.000 1.027 167 S CA 0.789 58.775 58.200 -0.356 0.000 0.991 167 S CB -0.346 62.752 63.200 -0.171 0.000 0.823 167 S HN 0.141 nan 8.310 nan 0.000 0.469 168 L N 2.149 123.270 121.223 -0.170 0.000 1.994 168 L HA 0.043 4.381 4.340 -0.003 0.000 0.208 168 L C 2.658 179.435 176.870 -0.156 0.000 1.071 168 L CA 1.709 56.531 54.840 -0.031 0.000 0.745 168 L CB -0.927 41.137 42.059 0.009 0.000 0.892 168 L HN 0.202 nan 8.230 nan 0.000 0.431 169 R N -0.873 119.529 120.500 -0.163 0.000 2.117 169 R HA -0.215 4.123 4.340 -0.003 0.000 0.243 169 R C 2.475 178.649 176.300 -0.209 0.000 1.143 169 R CA 1.762 57.760 56.100 -0.170 0.000 0.968 169 R CB -0.420 29.804 30.300 -0.127 0.000 0.863 169 R HN 0.416 nan 8.270 nan 0.000 0.444 170 R N -0.093 120.248 120.500 -0.265 0.000 2.066 170 R HA -0.161 4.177 4.340 -0.003 0.000 0.232 170 R C 1.937 178.070 176.300 -0.278 0.000 1.131 170 R CA 1.570 57.501 56.100 -0.281 0.000 0.955 170 R CB -0.218 29.873 30.300 -0.349 0.000 0.851 170 R HN 0.184 nan 8.270 nan 0.000 0.432 171 Y N 1.076 121.224 120.300 -0.253 0.000 2.165 171 Y HA -0.229 4.319 4.550 -0.003 0.000 0.286 171 Y C 2.230 177.721 175.900 -0.683 0.000 1.155 171 Y CA 1.185 59.010 58.100 -0.458 0.000 1.164 171 Y CB -0.708 37.427 38.460 -0.542 0.000 0.978 171 Y HN 0.050 nan 8.280 nan 0.000 0.513 172 L N -0.400 120.589 121.223 -0.390 0.000 1.970 172 L HA -0.251 4.087 4.340 -0.003 0.000 0.212 172 L C 2.555 179.203 176.870 -0.371 0.000 1.071 172 L CA 1.976 56.540 54.840 -0.460 0.000 0.751 172 L CB -0.694 41.110 42.059 -0.424 0.000 0.889 172 L HN 0.131 nan 8.230 nan 0.000 0.432 173 E N 0.730 120.774 120.200 -0.261 0.000 2.070 173 E HA -0.267 4.081 4.350 -0.003 0.000 0.197 173 E C 1.888 178.386 176.600 -0.169 0.000 1.004 173 E CA 1.926 58.216 56.400 -0.183 0.000 0.805 173 E CB -0.146 29.472 29.700 -0.137 0.000 0.744 173 E HN 0.289 nan 8.360 nan 0.000 0.451 174 N N -0.785 117.812 118.700 -0.171 0.000 2.149 174 N HA -0.064 4.675 4.740 -0.003 0.000 0.188 174 N C 0.950 176.408 175.510 -0.087 0.000 1.019 174 N CA 1.542 54.541 53.050 -0.085 0.000 0.857 174 N CB -0.208 38.279 38.487 -0.001 0.000 0.997 174 N HN 0.272 nan 8.380 nan 0.000 0.426 175 G N 0.039 108.641 108.800 -0.330 0.000 4.222 175 G HA2 0.065 4.023 3.960 -0.003 0.000 0.301 175 G HA3 0.065 4.023 3.960 -0.003 0.000 0.301 175 G C 0.995 175.692 174.900 -0.338 0.000 1.171 175 G CA -0.322 44.553 45.100 -0.374 0.000 0.937 175 G HN 0.308 nan 8.290 nan 0.000 0.557 176 K N 0.369 120.633 120.400 -0.227 0.000 2.044 176 K HA -0.132 4.186 4.320 -0.003 0.000 0.210 176 K C 1.384 177.926 176.600 -0.096 0.000 1.049 176 K CA 1.384 57.567 56.287 -0.174 0.000 0.927 176 K CB -0.144 32.283 32.500 -0.122 0.000 0.713 176 K HN 0.298 nan 8.250 nan 0.000 0.443 177 E N 0.549 120.718 120.200 -0.051 0.000 2.472 177 E HA -0.102 4.246 4.350 -0.003 0.000 0.200 177 E C 1.731 178.332 176.600 0.002 0.000 1.046 177 E CA 1.450 57.844 56.400 -0.011 0.000 0.871 177 E CB 0.111 29.815 29.700 0.006 0.000 0.806 177 E HN 0.693 nan 8.360 nan 0.000 0.533 178 T N -2.275 112.277 114.554 -0.004 0.000 3.018 178 T HA 0.115 4.463 4.350 -0.003 0.000 0.246 178 T C 1.820 176.493 174.700 -0.045 0.000 1.026 178 T CA -0.164 61.935 62.100 -0.002 0.000 1.081 178 T CB -0.006 68.909 68.868 0.077 0.000 0.970 178 T HN 0.021 nan 8.240 nan 0.000 0.475 179 L N 0.215 121.402 121.223 -0.059 0.000 2.202 179 L HA 0.305 4.643 4.340 -0.003 0.000 0.205 179 L C 1.895 178.825 176.870 0.101 0.000 1.083 179 L CA 0.703 55.533 54.840 -0.017 0.000 0.790 179 L CB -0.209 41.727 42.059 -0.206 0.000 0.942 179 L HN 0.256 nan 8.230 nan 0.000 0.452 180 Q N 0.620 120.439 119.800 0.032 0.000 2.341 180 Q HA 0.220 4.558 4.340 -0.003 0.000 0.325 180 Q C -0.236 175.817 176.000 0.089 0.000 0.920 180 Q CA -0.025 55.839 55.803 0.102 0.000 1.065 180 Q CB 0.604 29.352 28.738 0.016 0.000 1.218 180 Q HN 0.142 nan 8.270 nan 0.000 0.434 181 R N 0.776 121.341 120.500 0.108 0.000 2.855 181 R HA 0.365 4.703 4.340 -0.003 0.000 0.261 181 R C -1.151 175.236 176.300 0.145 0.000 1.826 181 R CA -0.162 55.994 56.100 0.094 0.000 1.435 181 R CB 0.744 31.078 30.300 0.057 0.000 1.383 181 R HN 0.262 nan 8.270 nan 0.000 0.583 182 A N 2.374 125.290 122.820 0.161 0.000 2.498 182 A HA 0.159 4.478 4.320 -0.003 0.000 0.239 182 A C -0.624 177.098 177.584 0.230 0.000 1.068 182 A CA 0.270 52.438 52.037 0.219 0.000 0.766 182 A CB 0.218 19.267 19.000 0.083 0.000 1.003 182 A HN 0.663 nan 8.150 nan 0.000 0.497 183 D N 2.986 123.594 120.400 0.346 0.000 2.256 183 D HA 0.498 5.136 4.640 -0.003 0.000 0.240 183 D C -2.483 174.053 176.300 0.393 0.000 1.062 183 D CA -0.851 53.335 54.000 0.310 0.000 0.832 183 D CB 1.448 42.422 40.800 0.289 0.000 1.135 183 D HN 0.334 nan 8.370 nan 0.000 0.484 184 P HA 0.200 nan 4.420 nan 0.000 0.275 184 P C -2.653 174.761 177.300 0.189 0.000 1.228 184 P CA -1.546 61.709 63.100 0.258 0.000 0.786 184 P CB 0.185 31.979 31.700 0.157 0.000 0.927 185 P HA 0.207 nan 4.420 nan 0.000 0.280 185 P C -0.572 176.768 177.300 0.067 0.000 1.244 185 P CA -0.216 62.903 63.100 0.032 0.000 0.784 185 P CB 0.669 32.133 31.700 -0.393 0.000 0.913 186 K N 1.944 122.428 120.400 0.139 0.000 2.292 186 K HA 0.266 4.584 4.320 -0.003 0.000 0.290 186 K C 0.566 177.261 176.600 0.160 0.000 1.083 186 K CA -0.227 56.140 56.287 0.133 0.000 0.918 186 K CB -0.005 32.580 32.500 0.141 0.000 1.089 186 K HN 0.475 nan 8.250 nan 0.000 0.473 187 T N 0.829 115.451 114.554 0.113 0.000 2.829 187 T HA 0.364 4.712 4.350 -0.003 0.000 0.282 187 T C -0.239 174.562 174.700 0.168 0.000 0.990 187 T CA -0.858 61.295 62.100 0.087 0.000 1.028 187 T CB 1.015 69.885 68.868 0.002 0.000 0.951 187 T HN 0.705 nan 8.240 nan 0.000 0.460 188 H N -0.515 118.619 119.070 0.107 0.000 2.990 188 H HA 0.659 5.214 4.556 -0.003 0.000 0.343 188 H C -2.020 173.404 175.328 0.160 0.000 1.270 188 H CA -1.181 54.927 56.048 0.099 0.000 1.118 188 H CB 1.321 31.116 29.762 0.055 0.000 1.861 188 H HN 0.526 nan 8.280 nan 0.000 0.544 189 V N 2.030 122.102 119.914 0.264 0.000 2.483 189 V HA 0.335 4.453 4.120 -0.003 0.000 0.297 189 V C 0.230 176.567 176.094 0.406 0.000 1.027 189 V CA -0.503 61.941 62.300 0.239 0.000 0.855 189 V CB 1.317 33.258 31.823 0.197 0.000 0.995 189 V HN 1.009 nan 8.190 nan 0.000 0.424 190 T N 0.612 115.337 114.554 0.285 0.000 2.929 190 T HA 0.516 4.864 4.350 -0.003 0.000 0.284 190 T C -0.506 174.002 174.700 -0.319 0.000 1.014 190 T CA -0.629 61.523 62.100 0.087 0.000 1.051 190 T CB 1.811 70.748 68.868 0.116 0.000 1.028 190 T HN 0.652 nan 8.240 nan 0.000 0.485 191 H N 0.845 119.411 119.070 -0.840 0.000 2.459 191 H HA 0.370 4.924 4.556 -0.003 0.000 0.332 191 H C -1.137 173.711 175.328 -0.800 0.000 1.094 191 H CA -0.375 55.090 56.048 -0.971 0.000 1.224 191 H CB 0.751 29.634 29.762 -1.466 0.000 1.449 191 H HN 0.864 nan 8.280 nan 0.000 0.484 192 H N 5.307 124.121 119.070 -0.427 0.000 3.275 192 H HA 0.144 4.698 4.556 -0.003 0.000 0.326 192 H C -1.982 173.221 175.328 -0.207 0.000 1.096 192 H CA -1.403 54.516 56.048 -0.215 0.000 1.579 192 H CB 1.893 31.549 29.762 -0.176 0.000 1.834 192 H HN 0.478 nan 8.280 nan 0.000 0.510 193 P HA -0.050 nan 4.420 nan 0.000 0.213 193 P C 0.799 178.063 177.300 -0.061 0.000 1.169 193 P CA 0.809 63.911 63.100 0.004 0.000 0.885 193 P CB 1.218 32.943 31.700 0.041 0.000 0.779 194 I N -2.996 117.542 120.570 -0.054 0.000 3.809 194 I HA 0.118 4.286 4.170 -0.003 0.000 0.245 194 I C 1.588 177.682 176.117 -0.037 0.000 1.119 194 I CA 0.459 61.737 61.300 -0.035 0.000 1.597 194 I CB -0.033 37.941 38.000 -0.044 0.000 1.605 194 I HN -0.278 nan 8.210 nan 0.000 0.441 195 S N 1.030 116.702 115.700 -0.048 0.000 2.470 195 S HA -0.054 4.415 4.470 -0.003 0.000 0.222 195 S C 1.333 175.818 174.600 -0.191 0.000 1.024 195 S CA 0.866 59.030 58.200 -0.061 0.000 0.931 195 S CB -0.134 63.080 63.200 0.024 0.000 0.791 195 S HN 0.708 nan 8.310 nan 0.000 0.513 196 D N 1.710 121.944 120.400 -0.277 0.000 2.249 196 D HA -0.146 4.493 4.640 -0.003 0.000 0.205 196 D C 0.780 177.039 176.300 -0.069 0.000 0.962 196 D CA 0.522 54.438 54.000 -0.140 0.000 0.860 196 D CB -0.979 39.759 40.800 -0.103 0.000 0.955 196 D HN 0.690 nan 8.370 nan 0.000 0.505 197 H N 0.309 119.383 119.070 0.006 0.000 3.680 197 H HA 0.413 4.967 4.556 -0.003 0.000 0.204 197 H C -0.501 174.824 175.328 -0.006 0.000 1.738 197 H CA 0.021 56.072 56.048 0.006 0.000 1.409 197 H CB -0.642 29.124 29.762 0.007 0.000 1.730 197 H HN 0.034 nan 8.280 nan 0.000 0.684 198 E N 0.922 121.194 120.200 0.120 0.000 3.566 198 E HA 0.019 4.367 4.350 -0.003 0.000 0.329 198 E C -1.217 175.371 176.600 -0.020 0.000 1.136 198 E CA -0.243 56.184 56.400 0.046 0.000 0.896 198 E CB 1.574 31.317 29.700 0.070 0.000 1.144 198 E HN 0.358 nan 8.360 nan 0.000 0.514 199 V N -0.664 119.197 119.914 -0.087 0.000 3.155 199 V HA 0.908 5.027 4.120 -0.003 0.000 0.313 199 V C -0.396 175.576 176.094 -0.204 0.000 1.162 199 V CA -0.451 61.744 62.300 -0.174 0.000 1.048 199 V CB 2.311 33.961 31.823 -0.287 0.000 1.092 199 V HN 0.565 nan 8.190 nan 0.000 0.447 200 T N 3.169 117.577 114.554 -0.243 0.000 2.847 200 T HA 0.623 4.972 4.350 -0.003 0.000 0.291 200 T C -0.275 174.285 174.700 -0.234 0.000 0.998 200 T CA -0.231 61.758 62.100 -0.185 0.000 0.967 200 T CB 0.835 69.638 68.868 -0.109 0.000 0.954 200 T HN 0.670 nan 8.240 nan 0.000 0.441 201 L N 2.572 123.698 121.223 -0.162 0.000 2.479 201 L HA 0.660 4.998 4.340 -0.003 0.000 0.249 201 L C 0.656 177.574 176.870 0.079 0.000 1.178 201 L CA -0.826 53.986 54.840 -0.047 0.000 0.811 201 L CB 0.661 42.845 42.059 0.208 0.000 1.187 201 L HN 0.455 nan 8.230 nan 0.000 0.480 202 R N 0.335 120.880 120.500 0.076 0.000 2.549 202 R HA 0.268 4.606 4.340 -0.003 0.000 0.291 202 R C -1.739 174.500 176.300 -0.103 0.000 1.164 202 R CA -0.487 55.595 56.100 -0.031 0.000 0.973 202 R CB 1.317 31.558 30.300 -0.098 0.000 1.210 202 R HN 0.671 nan 8.270 nan 0.000 0.422 203 c N 6.164 124.575 118.600 -0.316 0.000 2.349 203 c HA 0.439 5.007 4.570 -0.003 0.000 0.348 203 c C -0.549 173.390 174.090 -0.251 0.000 1.223 203 c CA -0.427 55.644 56.329 -0.430 0.000 1.746 203 c CB -0.792 41.161 42.510 -0.927 0.000 2.360 203 c HN 0.812 nan 8.230 nan 0.000 0.533 204 W N 4.539 125.655 121.300 -0.307 0.000 2.351 204 W HA 0.558 5.216 4.660 -0.003 0.000 0.311 204 W C 0.161 176.570 176.519 -0.184 0.000 1.168 204 W CA -0.230 56.965 57.345 -0.251 0.000 1.200 204 W CB 1.059 30.141 29.460 -0.630 0.000 1.221 204 W HN 0.848 nan 8.180 nan 0.000 0.519 205 A N 5.120 128.031 122.820 0.152 0.000 2.318 205 A HA 0.911 5.230 4.320 -0.003 0.000 0.317 205 A C -1.377 176.425 177.584 0.363 0.000 1.159 205 A CA -0.573 51.523 52.037 0.098 0.000 0.799 205 A CB 0.702 19.610 19.000 -0.152 0.000 1.194 205 A HN 0.703 nan 8.150 nan 0.000 0.479 206 L N 1.073 122.530 121.223 0.390 0.000 2.424 206 L HA 0.666 5.005 4.340 -0.003 0.000 0.258 206 L C 0.888 178.021 176.870 0.438 0.000 0.995 206 L CA -0.176 54.934 54.840 0.450 0.000 0.821 206 L CB 2.300 44.577 42.059 0.364 0.000 1.383 206 L HN 1.319 nan 8.230 nan 0.000 0.410 207 G N 1.978 110.968 108.800 0.316 0.000 2.314 207 G HA2 -0.286 3.672 3.960 -0.003 0.000 0.292 207 G HA3 -0.286 3.672 3.960 -0.003 0.000 0.292 207 G C -0.586 174.490 174.900 0.293 0.000 1.059 207 G CA 0.823 46.053 45.100 0.217 0.000 0.982 207 G HN 0.599 nan 8.290 nan 0.000 0.505 208 F N -1.992 118.053 119.950 0.158 0.000 2.631 208 F HA 0.904 5.430 4.527 -0.002 0.000 0.328 208 F C -0.553 175.452 175.800 0.341 0.000 1.067 208 F CA -2.578 55.517 58.000 0.157 0.000 0.969 208 F CB 1.589 40.522 39.000 -0.112 0.000 1.332 208 F HN 0.247 nan 8.300 nan 0.000 0.490 209 Y N 1.826 122.346 120.300 0.366 0.000 2.521 209 Y HA 0.543 5.092 4.550 -0.002 0.000 0.332 209 Y C -2.955 173.196 175.900 0.419 0.000 1.121 209 Y CA -2.097 56.179 58.100 0.295 0.000 1.037 209 Y CB 2.453 41.060 38.460 0.244 0.000 1.330 209 Y HN 0.528 nan 8.280 nan 0.000 0.452 210 P HA 0.217 nan 4.420 nan 0.000 0.297 210 P C -0.111 176.915 177.300 -0.457 0.000 1.303 210 P CA 0.435 62.984 63.100 -0.918 0.000 0.753 210 P CB 0.787 32.020 31.700 -0.778 0.000 1.281 211 A N -1.232 121.081 122.820 -0.846 0.000 2.066 211 A HA -0.092 4.226 4.320 -0.003 0.000 0.218 211 A C 1.117 178.592 177.584 -0.183 0.000 1.157 211 A CA 0.939 52.477 52.037 -0.832 0.000 0.670 211 A CB -1.136 17.171 19.000 -1.155 0.000 0.804 211 A HN 0.587 nan 8.150 nan 0.000 0.453 212 E N 0.147 120.275 120.200 -0.121 0.000 2.415 212 E HA 0.383 4.731 4.350 -0.003 0.000 0.260 212 E C -0.492 176.201 176.600 0.155 0.000 1.016 212 E CA 0.463 56.859 56.400 -0.008 0.000 0.924 212 E CB -0.076 29.589 29.700 -0.058 0.000 0.961 212 E HN 0.432 nan 8.360 nan 0.000 0.459 213 I N 2.888 123.506 120.570 0.080 0.000 2.842 213 I HA 0.299 4.468 4.170 -0.003 0.000 0.296 213 I C -1.563 174.544 176.117 -0.018 0.000 1.538 213 I CA -0.289 61.028 61.300 0.027 0.000 0.994 213 I CB 2.092 40.007 38.000 -0.142 0.000 1.372 213 I HN 0.497 nan 8.210 nan 0.000 0.478 214 T N 6.780 121.315 114.554 -0.032 0.000 2.949 214 T HA 0.552 4.900 4.350 -0.003 0.000 0.300 214 T C -0.939 173.752 174.700 -0.016 0.000 0.988 214 T CA -0.357 61.735 62.100 -0.014 0.000 0.993 214 T CB 1.196 70.072 68.868 0.014 0.000 0.984 214 T HN 0.306 nan 8.240 nan 0.000 0.442 215 L N 4.307 125.519 121.223 -0.017 0.000 2.342 215 L HA 0.753 5.091 4.340 -0.003 0.000 0.276 215 L C -0.346 176.573 176.870 0.082 0.000 0.997 215 L CA -0.557 54.278 54.840 -0.009 0.000 0.838 215 L CB 1.433 43.441 42.059 -0.084 0.000 1.224 215 L HN 0.908 nan 8.230 nan 0.000 0.416 216 T N -0.649 114.019 114.554 0.189 0.000 3.841 216 T HA 0.397 4.745 4.350 -0.003 0.000 0.428 216 T C -1.725 173.167 174.700 0.320 0.000 1.447 216 T CA -0.874 61.404 62.100 0.297 0.000 1.135 216 T CB 0.705 69.662 68.868 0.148 0.000 1.389 216 T HN 0.741 nan 8.240 nan 0.000 0.461 217 W N 2.679 124.004 121.300 0.042 0.000 3.736 217 W HA 0.487 5.146 4.660 -0.002 0.000 0.276 217 W C -1.881 174.709 176.519 0.117 0.000 1.268 217 W CA -0.849 56.551 57.345 0.090 0.000 1.216 217 W CB 0.519 30.070 29.460 0.151 0.000 1.284 217 W HN 0.897 nan 8.180 nan 0.000 0.562 218 Q N 1.942 121.734 119.800 -0.014 0.000 2.448 218 Q HA 0.509 4.847 4.340 -0.003 0.000 0.192 218 Q C 1.181 177.073 176.000 -0.181 0.000 1.001 218 Q CA -0.514 55.251 55.803 -0.065 0.000 1.018 218 Q CB 2.258 30.989 28.738 -0.011 0.000 1.290 218 Q HN 0.660 nan 8.270 nan 0.000 0.517 219 R N -0.913 119.433 120.500 -0.256 0.000 2.342 219 R HA 0.202 4.540 4.340 -0.003 0.000 0.179 219 R C 0.764 176.917 176.300 -0.245 0.000 0.989 219 R CA 0.171 56.010 56.100 -0.436 0.000 1.125 219 R CB -0.151 29.639 30.300 -0.850 0.000 1.211 219 R HN 0.321 nan 8.270 nan 0.000 0.568 220 D N 0.593 120.879 120.400 -0.189 0.000 2.216 220 D HA 0.175 4.813 4.640 -0.003 0.000 0.208 220 D C 0.866 177.124 176.300 -0.069 0.000 0.960 220 D CA 1.515 55.447 54.000 -0.112 0.000 0.861 220 D CB 0.390 41.130 40.800 -0.100 0.000 0.985 220 D HN 0.400 nan 8.370 nan 0.000 0.493 221 G N -0.787 107.968 108.800 -0.075 0.000 3.085 221 G HA2 0.349 4.308 3.960 -0.003 0.000 0.264 221 G HA3 0.349 4.308 3.960 -0.003 0.000 0.264 221 G C 0.144 174.997 174.900 -0.078 0.000 1.206 221 G CA -0.292 44.750 45.100 -0.097 0.000 0.809 221 G HN -0.074 nan 8.290 nan 0.000 0.592 222 E N -1.084 119.071 120.200 -0.075 0.000 2.094 222 E HA 0.137 4.486 4.350 -0.003 0.000 0.193 222 E C 1.113 177.664 176.600 -0.080 0.000 0.950 222 E CA 0.690 57.047 56.400 -0.072 0.000 0.842 222 E CB 0.365 30.035 29.700 -0.050 0.000 0.816 222 E HN 0.402 nan 8.360 nan 0.000 0.465 223 D N -0.425 119.936 120.400 -0.065 0.000 2.733 223 D HA -0.050 4.588 4.640 -0.003 0.000 0.262 223 D C 1.782 178.060 176.300 -0.036 0.000 1.497 223 D CA 0.706 54.668 54.000 -0.063 0.000 1.101 223 D CB 0.095 40.843 40.800 -0.085 0.000 1.014 223 D HN 0.038 nan 8.370 nan 0.000 0.319 224 Q N -0.961 118.824 119.800 -0.025 0.000 2.302 224 Q HA 0.074 4.412 4.340 -0.003 0.000 0.202 224 Q C 0.815 176.805 176.000 -0.016 0.000 0.936 224 Q CA 0.973 56.755 55.803 -0.034 0.000 0.886 224 Q CB 0.167 28.878 28.738 -0.044 0.000 0.986 224 Q HN 0.105 nan 8.270 nan 0.000 0.487 225 T N -0.118 114.432 114.554 -0.007 0.000 3.105 225 T HA 0.228 4.577 4.350 -0.003 0.000 0.253 225 T C 0.635 175.342 174.700 0.012 0.000 1.047 225 T CA 0.013 62.113 62.100 0.001 0.000 0.944 225 T CB 0.413 69.279 68.868 -0.003 0.000 1.016 225 T HN 0.314 nan 8.240 nan 0.000 0.544 226 Q N -0.993 118.815 119.800 0.013 0.000 1.347 226 Q HA -0.053 4.286 4.340 -0.003 0.000 0.137 226 Q C 0.433 176.438 176.000 0.009 0.000 0.620 226 Q CA 0.106 55.914 55.803 0.007 0.000 0.630 226 Q CB 0.054 28.793 28.738 0.001 0.000 1.081 226 Q HN 0.176 nan 8.270 nan 0.000 0.330 227 D N 0.501 120.906 120.400 0.009 0.000 2.087 227 D HA -0.124 4.514 4.640 -0.003 0.000 0.192 227 D C 1.604 177.919 176.300 0.025 0.000 0.993 227 D CA 2.298 56.303 54.000 0.009 0.000 0.828 227 D CB -0.012 40.786 40.800 -0.004 0.000 0.968 227 D HN 0.121 nan 8.370 nan 0.000 0.448 228 T N -0.840 113.742 114.554 0.045 0.000 3.031 228 T HA 0.036 4.385 4.350 -0.003 0.000 0.236 228 T C 0.505 175.276 174.700 0.118 0.000 1.005 228 T CA 0.084 62.225 62.100 0.069 0.000 1.230 228 T CB 0.324 69.236 68.868 0.072 0.000 0.913 228 T HN -0.010 nan 8.240 nan 0.000 0.419 229 E N 1.149 121.452 120.200 0.172 0.000 2.155 229 E HA 0.404 4.752 4.350 -0.003 0.000 0.264 229 E C -1.422 175.256 176.600 0.129 0.000 0.886 229 E CA -0.377 56.111 56.400 0.145 0.000 0.752 229 E CB 1.149 30.959 29.700 0.183 0.000 1.133 229 E HN 0.125 nan 8.360 nan 0.000 0.414 230 L N 4.200 125.427 121.223 0.007 0.000 2.439 230 L HA 0.415 4.753 4.340 -0.003 0.000 0.261 230 L C -0.653 176.024 176.870 -0.321 0.000 1.153 230 L CA -0.161 54.608 54.840 -0.118 0.000 0.808 230 L CB 1.575 43.586 42.059 -0.080 0.000 1.126 230 L HN 0.412 nan 8.230 nan 0.000 0.460 231 V N 2.856 122.441 119.914 -0.548 0.000 2.962 231 V HA 0.336 4.454 4.120 -0.003 0.000 0.313 231 V C -0.425 175.410 176.094 -0.432 0.000 1.099 231 V CA -0.758 61.146 62.300 -0.659 0.000 0.971 231 V CB 2.120 33.125 31.823 -1.363 0.000 1.028 231 V HN 0.814 nan 8.190 nan 0.000 0.430 232 E N 1.960 121.981 120.200 -0.297 0.000 2.529 232 E HA 0.034 4.382 4.350 -0.003 0.000 0.259 232 E C -0.355 176.148 176.600 -0.161 0.000 0.966 232 E CA 0.207 56.499 56.400 -0.180 0.000 0.937 232 E CB 0.565 30.190 29.700 -0.124 0.000 0.923 232 E HN 0.744 nan 8.360 nan 0.000 0.468 233 T N 5.660 120.161 114.554 -0.089 0.000 2.754 233 T HA 0.044 4.393 4.350 -0.003 0.000 0.282 233 T C 0.317 175.051 174.700 0.057 0.000 0.923 233 T CA 0.063 62.159 62.100 -0.007 0.000 1.164 233 T CB -0.186 68.695 68.868 0.021 0.000 0.873 233 T HN 0.349 nan 8.240 nan 0.000 0.537 234 R N 3.743 124.275 120.500 0.054 0.000 2.598 234 R HA 0.580 4.919 4.340 -0.003 0.000 0.279 234 R C -3.077 173.244 176.300 0.036 0.000 0.984 234 R CA -2.447 53.678 56.100 0.043 0.000 0.999 234 R CB 0.811 31.107 30.300 -0.007 0.000 1.114 234 R HN 0.211 nan 8.270 nan 0.000 0.493 235 P HA 0.130 nan 4.420 nan 0.000 0.286 235 P C -0.104 177.012 177.300 -0.306 0.000 1.269 235 P CA -0.275 62.544 63.100 -0.468 0.000 0.787 235 P CB 1.762 33.208 31.700 -0.423 0.000 0.920 236 A N 3.551 126.160 122.820 -0.352 0.000 1.930 236 A HA 0.195 4.513 4.320 -0.003 0.000 0.217 236 A C 1.705 179.206 177.584 -0.138 0.000 1.175 236 A CA 2.028 53.968 52.037 -0.161 0.000 0.627 236 A CB -1.338 17.591 19.000 -0.119 0.000 0.815 236 A HN 0.683 nan 8.150 nan 0.000 0.443 237 G N -0.515 108.165 108.800 -0.199 0.000 2.352 237 G HA2 -0.211 3.748 3.960 -0.003 0.000 0.204 237 G HA3 -0.211 3.748 3.960 -0.003 0.000 0.204 237 G C 0.234 175.068 174.900 -0.111 0.000 1.004 237 G CA 0.596 45.617 45.100 -0.132 0.000 0.648 237 G HN 0.798 nan 8.290 nan 0.000 0.491 238 D N 0.380 120.716 120.400 -0.107 0.000 2.722 238 D HA 0.323 4.961 4.640 -0.003 0.000 0.239 238 D C 1.004 177.262 176.300 -0.069 0.000 1.249 238 D CA -0.203 53.755 54.000 -0.068 0.000 0.830 238 D CB -0.116 40.661 40.800 -0.038 0.000 1.025 238 D HN 0.580 nan 8.370 nan 0.000 0.486 239 R N -0.504 119.933 120.500 -0.105 0.000 3.758 239 R HA -0.203 4.135 4.340 -0.003 0.000 0.299 239 R C -0.740 175.572 176.300 0.018 0.000 1.182 239 R CA 1.329 57.402 56.100 -0.045 0.000 0.809 239 R CB -2.220 28.084 30.300 0.007 0.000 1.249 239 R HN 0.568 nan 8.270 nan 0.000 0.497 240 T N -3.401 111.072 114.554 -0.135 0.000 2.926 240 T HA 0.799 5.148 4.350 -0.003 0.000 0.289 240 T C -0.231 174.224 174.700 -0.408 0.000 1.054 240 T CA -0.866 61.205 62.100 -0.049 0.000 1.015 240 T CB 1.815 70.686 68.868 0.006 0.000 1.167 240 T HN 0.102 nan 8.240 nan 0.000 0.526 241 F N -0.340 119.320 119.950 -0.483 0.000 2.640 241 F HA 0.680 5.206 4.527 -0.003 0.000 0.324 241 F C 0.213 175.702 175.800 -0.519 0.000 1.077 241 F CA -0.897 56.744 58.000 -0.597 0.000 0.965 241 F CB 2.407 40.917 39.000 -0.816 0.000 1.351 241 F HN 0.627 nan 8.300 nan 0.000 0.487 242 Q N 0.697 120.531 119.800 0.057 0.000 2.495 242 Q HA 0.689 5.027 4.340 -0.003 0.000 0.287 242 Q C -1.553 174.609 176.000 0.271 0.000 1.078 242 Q CA -1.325 54.654 55.803 0.294 0.000 0.793 242 Q CB 3.900 32.775 28.738 0.228 0.000 1.459 242 Q HN 0.539 nan 8.270 nan 0.000 0.422 243 K N 1.024 121.545 120.400 0.203 0.000 2.639 243 K HA 0.406 4.724 4.320 -0.003 0.000 0.279 243 K C -2.143 174.375 176.600 -0.137 0.000 0.976 243 K CA -0.603 55.645 56.287 -0.066 0.000 0.861 243 K CB 1.633 34.139 32.500 0.011 0.000 1.436 243 K HN 0.727 nan 8.250 nan 0.000 0.400 244 W N 1.376 122.498 121.300 -0.296 0.000 3.129 244 W HA 0.696 5.354 4.660 -0.003 0.000 0.333 244 W C -0.738 175.636 176.519 -0.242 0.000 1.141 244 W CA -1.091 56.011 57.345 -0.404 0.000 1.224 244 W CB 0.531 29.536 29.460 -0.758 0.000 1.393 244 W HN 0.723 nan 8.180 nan 0.000 0.499 245 A N 2.035 124.889 122.820 0.058 0.000 2.507 245 A HA 0.454 4.772 4.320 -0.003 0.000 0.235 245 A C 0.803 178.590 177.584 0.339 0.000 1.070 245 A CA 0.881 53.047 52.037 0.214 0.000 0.768 245 A CB 0.222 19.343 19.000 0.202 0.000 1.011 245 A HN 1.083 nan 8.150 nan 0.000 0.502 246 A N 1.342 124.416 122.820 0.423 0.000 3.707 246 A HA 0.468 4.787 4.320 -0.003 0.000 0.150 246 A C 1.068 178.976 177.584 0.540 0.000 1.404 246 A CA 1.262 53.486 52.037 0.310 0.000 0.977 246 A CB -1.160 17.968 19.000 0.212 0.000 1.174 246 A HN 2.215 nan 8.150 nan 0.000 0.547 247 V N -3.949 116.244 119.914 0.464 0.000 3.184 247 V HA 0.755 4.873 4.120 -0.003 0.000 0.308 247 V C -0.403 175.655 176.094 -0.060 0.000 1.243 247 V CA -0.795 61.571 62.300 0.110 0.000 1.058 247 V CB 1.278 33.038 31.823 -0.105 0.000 1.183 247 V HN 0.514 nan 8.190 nan 0.000 0.471 248 V N 2.290 122.135 119.914 -0.115 0.000 2.350 248 V HA 0.666 4.784 4.120 -0.003 0.000 0.276 248 V C 0.044 175.994 176.094 -0.241 0.000 1.028 248 V CA 0.191 62.401 62.300 -0.150 0.000 0.860 248 V CB 0.751 32.524 31.823 -0.084 0.000 0.990 248 V HN 1.094 nan 8.190 nan 0.000 0.453 249 V N 3.778 123.505 119.914 -0.312 0.000 3.040 249 V HA 0.787 4.905 4.120 -0.003 0.000 0.312 249 V C -2.925 173.060 176.094 -0.183 0.000 1.115 249 V CA -2.963 59.111 62.300 -0.376 0.000 0.998 249 V CB 2.333 33.606 31.823 -0.917 0.000 1.042 249 V HN 0.583 nan 8.190 nan 0.000 0.433 250 P HA 0.241 nan 4.420 nan 0.000 0.269 250 P C -0.165 177.147 177.300 0.020 0.000 1.215 250 P CA 0.170 63.268 63.100 -0.002 0.000 0.780 250 P CB 0.482 32.204 31.700 0.036 0.000 0.898 251 S N 0.826 116.554 115.700 0.047 0.000 2.565 251 S HA 0.464 4.932 4.470 -0.003 0.000 0.274 251 S C 1.167 175.824 174.600 0.095 0.000 1.309 251 S CA 0.197 58.439 58.200 0.070 0.000 1.043 251 S CB -0.097 63.149 63.200 0.077 0.000 0.939 251 S HN 0.961 nan 8.310 nan 0.000 0.504 252 G N 1.706 110.578 108.800 0.120 0.000 2.153 252 G HA2 -0.254 3.704 3.960 -0.003 0.000 0.252 252 G HA3 -0.254 3.704 3.960 -0.003 0.000 0.252 252 G C 0.684 175.659 174.900 0.124 0.000 0.994 252 G CA 0.474 45.646 45.100 0.121 0.000 0.698 252 G HN 0.693 nan 8.290 nan 0.000 0.521 253 E N -0.327 119.959 120.200 0.143 0.000 1.998 253 E HA -0.035 4.313 4.350 -0.003 0.000 0.196 253 E C 1.927 178.621 176.600 0.157 0.000 1.003 253 E CA 1.700 58.196 56.400 0.160 0.000 0.829 253 E CB 0.036 29.880 29.700 0.240 0.000 0.777 253 E HN 0.754 nan 8.360 nan 0.000 0.460 254 E N -1.896 118.425 120.200 0.203 0.000 2.330 254 E HA -0.009 4.339 4.350 -0.003 0.000 0.204 254 E C 1.091 177.900 176.600 0.348 0.000 1.024 254 E CA -0.107 56.468 56.400 0.292 0.000 1.545 254 E CB 0.144 30.004 29.700 0.266 0.000 3.224 254 E HN -0.079 nan 8.360 nan 0.000 1.075 255 Q N 1.103 121.062 119.800 0.266 0.000 2.594 255 Q HA -0.020 4.319 4.340 -0.003 0.000 0.219 255 Q C 1.315 177.409 176.000 0.157 0.000 0.980 255 Q CA 0.574 56.515 55.803 0.231 0.000 0.962 255 Q CB -0.075 28.759 28.738 0.160 0.000 0.987 255 Q HN 0.289 nan 8.270 nan 0.000 0.553 256 R N -0.601 119.963 120.500 0.106 0.000 2.092 256 R HA -0.082 4.256 4.340 -0.003 0.000 0.231 256 R C 0.141 176.339 176.300 -0.169 0.000 1.119 256 R CA 0.756 56.786 56.100 -0.116 0.000 0.970 256 R CB 0.010 30.092 30.300 -0.364 0.000 0.864 256 R HN 0.190 nan 8.270 nan 0.000 0.440 257 Y N 1.052 121.365 120.300 0.021 0.000 2.393 257 Y HA 0.109 4.657 4.550 -0.003 0.000 0.338 257 Y C 0.608 176.613 175.900 0.175 0.000 1.029 257 Y CA -0.314 57.738 58.100 -0.080 0.000 1.239 257 Y CB 1.163 39.423 38.460 -0.334 0.000 1.170 257 Y HN -0.068 nan 8.280 nan 0.000 0.515 258 T N 1.193 115.960 114.554 0.356 0.000 2.824 258 T HA 0.572 4.920 4.350 -0.003 0.000 0.282 258 T C -0.656 174.547 174.700 0.838 0.000 0.993 258 T CA -0.746 61.669 62.100 0.525 0.000 0.967 258 T CB 1.105 70.174 68.868 0.335 0.000 0.960 258 T HN 0.755 nan 8.240 nan 0.000 0.441 259 c N 3.225 122.244 118.600 0.700 0.000 2.505 259 c HA 0.828 5.397 4.570 -0.003 0.000 0.358 259 c C -1.061 173.128 174.090 0.165 0.000 1.226 259 c CA -0.047 56.550 56.329 0.448 0.000 1.900 259 c CB 0.651 43.012 42.510 -0.248 0.000 2.306 259 c HN 1.101 nan 8.230 nan 0.000 0.512 260 H N 1.486 120.585 119.070 0.049 0.000 4.782 260 H HA 0.269 4.823 4.556 -0.003 0.000 0.703 260 H C -1.075 174.268 175.328 0.026 0.000 1.939 260 H CA 0.119 56.215 56.048 0.080 0.000 1.630 260 H CB 0.799 30.661 29.762 0.166 0.000 3.380 260 H HN 0.531 nan 8.280 nan 0.000 0.524 261 V N 4.537 124.489 119.914 0.063 0.000 3.727 261 V HA 0.144 4.262 4.120 -0.003 0.000 0.519 261 V C -0.731 175.344 176.094 -0.032 0.000 1.676 261 V CA -0.182 62.094 62.300 -0.041 0.000 2.301 261 V CB 0.765 32.532 31.823 -0.094 0.000 1.103 261 V HN 0.529 nan 8.190 nan 0.000 0.623 262 Q N 2.378 122.183 119.800 0.008 0.000 2.293 262 Q HA 0.494 4.832 4.340 -0.003 0.000 0.263 262 Q C -0.536 175.497 176.000 0.055 0.000 1.002 262 Q CA 0.394 56.215 55.803 0.029 0.000 0.910 262 Q CB 0.947 29.709 28.738 0.040 0.000 1.185 262 Q HN 0.722 nan 8.270 nan 0.000 0.401 263 H N 0.445 119.469 119.070 -0.076 0.000 2.961 263 H HA 0.101 4.655 4.556 -0.003 0.000 0.371 263 H C -0.054 175.254 175.328 -0.034 0.000 1.190 263 H CA -0.748 55.254 56.048 -0.076 0.000 1.138 263 H CB 1.367 31.057 29.762 -0.121 0.000 1.816 263 H HN 0.683 nan 8.280 nan 0.000 0.551 264 E N 1.313 121.181 120.200 -0.553 0.000 2.371 264 E HA 0.024 4.372 4.350 -0.003 0.000 0.194 264 E C 1.359 177.778 176.600 -0.302 0.000 1.012 264 E CA 0.638 56.821 56.400 -0.361 0.000 0.860 264 E CB 0.228 29.742 29.700 -0.309 0.000 0.811 264 E HN 0.698 nan 8.360 nan 0.000 0.502 265 G N 2.497 111.043 108.800 -0.422 0.000 2.433 265 G HA2 -0.121 3.837 3.960 -0.003 0.000 0.216 265 G HA3 -0.121 3.837 3.960 -0.003 0.000 0.216 265 G C 0.975 175.903 174.900 0.046 0.000 1.186 265 G CA 0.234 45.329 45.100 -0.010 0.000 0.779 265 G HN 0.095 nan 8.290 nan 0.000 0.543 266 L N 2.218 123.488 121.223 0.079 0.000 2.506 266 L HA 0.174 4.513 4.340 -0.003 0.000 0.281 266 L C -1.669 175.209 176.870 0.013 0.000 1.228 266 L CA -1.332 53.540 54.840 0.053 0.000 0.850 266 L CB 0.336 42.428 42.059 0.055 0.000 1.110 266 L HN 0.140 nan 8.230 nan 0.000 0.496 267 P HA 0.175 nan 4.420 nan 0.000 0.280 267 P C -0.585 176.720 177.300 0.010 0.000 1.300 267 P CA -0.205 62.900 63.100 0.008 0.000 0.785 267 P CB 1.467 33.172 31.700 0.008 0.000 0.874 268 K N 2.237 122.639 120.400 0.004 0.000 2.642 268 K HA 0.251 4.569 4.320 -0.003 0.000 0.214 268 K C -1.468 175.133 176.600 0.002 0.000 1.451 268 K CA 0.291 56.578 56.287 -0.001 0.000 0.917 268 K CB -1.065 31.427 32.500 -0.012 0.000 1.779 268 K HN 0.473 nan 8.250 nan 0.000 0.447 269 P HA 0.267 nan 4.420 nan 0.000 0.281 269 P C 0.078 177.338 177.300 -0.066 0.000 1.249 269 P CA -0.449 62.642 63.100 -0.015 0.000 0.810 269 P CB 0.858 32.563 31.700 0.007 0.000 1.008 270 L N 1.076 122.251 121.223 -0.079 0.000 2.474 270 L HA 0.209 4.547 4.340 -0.003 0.000 0.259 270 L C 0.670 177.409 176.870 -0.218 0.000 1.232 270 L CA 0.939 55.716 54.840 -0.104 0.000 0.821 270 L CB -0.077 41.942 42.059 -0.067 0.000 1.108 270 L HN 0.548 nan 8.230 nan 0.000 0.495 271 T N 2.385 116.839 114.554 -0.166 0.000 2.949 271 T HA 0.551 4.899 4.350 -0.003 0.000 0.300 271 T C -0.484 174.196 174.700 -0.033 0.000 0.988 271 T CA -0.360 61.633 62.100 -0.178 0.000 0.993 271 T CB 1.374 70.149 68.868 -0.156 0.000 0.984 271 T HN 0.143 nan 8.240 nan 0.000 0.442 272 L N 2.805 124.037 121.223 0.015 0.000 2.303 272 L HA 0.778 5.116 4.340 -0.003 0.000 0.266 272 L C 0.283 177.256 176.870 0.170 0.000 1.011 272 L CA -0.669 54.209 54.840 0.065 0.000 0.818 272 L CB 1.802 43.874 42.059 0.022 0.000 1.326 272 L HN 0.463 nan 8.230 nan 0.000 0.435 273 R N -0.596 120.019 120.500 0.191 0.000 2.781 273 R HA 0.260 4.599 4.340 -0.003 0.000 0.269 273 R C -1.555 174.948 176.300 0.339 0.000 1.025 273 R CA -0.815 55.467 56.100 0.303 0.000 0.914 273 R CB 1.671 32.118 30.300 0.244 0.000 1.236 273 R HN 0.702 nan 8.270 nan 0.000 0.465 274 W N 1.967 123.395 121.300 0.213 0.000 2.223 274 W HA -0.071 4.587 4.660 -0.003 0.000 0.334 274 W C 0.263 176.854 176.519 0.120 0.000 1.334 274 W CA 0.498 57.949 57.345 0.177 0.000 1.246 274 W CB 1.001 30.598 29.460 0.229 0.000 1.184 274 W HN 0.746 nan 8.180 nan 0.000 0.563 275 E N 4.248 124.042 120.200 -0.676 0.000 2.038 275 E HA 0.079 4.427 4.350 -0.003 0.000 0.190 275 E C -1.220 174.979 176.600 -0.668 0.000 0.967 275 E CA 0.609 56.671 56.400 -0.564 0.000 0.816 275 E CB -0.771 28.696 29.700 -0.389 0.000 0.784 275 E HN 0.360 nan 8.360 nan 0.000 0.456 276 P HA 0.000 nan 4.420 nan 0.000 0.216 276 P CA 0.000 62.186 63.100 -1.524 0.000 0.800 276 P CB 0.000 31.170 31.700 -0.884 0.000 0.726