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_K 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 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.810 174.900 -0.150 0.000 0.946 1 G CA 0.000 45.031 45.100 -0.116 0.000 0.502 2 S N 0.167 115.758 115.700 -0.182 0.000 2.738 2 S HA 0.832 5.302 4.470 -0.000 0.000 0.284 2 S C -0.388 173.995 174.600 -0.362 0.000 1.146 2 S CA -0.591 57.522 58.200 -0.145 0.000 0.997 2 S CB 1.683 64.845 63.200 -0.063 0.000 1.081 2 S HN 0.342 nan 8.310 nan 0.000 0.553 3 H N -0.625 118.425 119.070 -0.034 0.000 2.941 3 H HA 0.722 5.278 4.556 -0.000 0.000 0.344 3 H C -0.661 174.647 175.328 -0.034 0.000 1.235 3 H CA -0.588 55.438 56.048 -0.038 0.000 1.149 3 H CB 1.896 31.631 29.762 -0.045 0.000 1.885 3 H HN 0.885 nan 8.280 nan 0.000 0.558 4 S N 0.528 116.287 115.700 0.099 0.000 2.588 4 S HA 0.640 5.110 4.470 -0.000 0.000 0.275 4 S C -0.786 173.821 174.600 0.011 0.000 1.130 4 S CA -0.931 57.281 58.200 0.019 0.000 0.855 4 S CB 2.825 65.997 63.200 -0.046 0.000 1.116 4 S HN 0.619 nan 8.310 nan 0.000 0.472 5 M N 1.857 121.439 119.600 -0.030 0.000 2.386 5 M HA 0.634 5.114 4.480 -0.000 0.000 0.293 5 M C -1.858 174.343 176.300 -0.164 0.000 1.120 5 M CA -0.373 54.896 55.300 -0.052 0.000 0.909 5 M CB 1.714 34.318 32.600 0.007 0.000 1.661 5 M HN 0.803 nan 8.290 nan 0.000 0.452 6 R N 3.913 124.263 120.500 -0.251 0.000 2.510 6 R HA 0.362 4.702 4.340 -0.000 0.000 0.287 6 R C -2.183 173.726 176.300 -0.652 0.000 1.084 6 R CA -0.506 55.294 56.100 -0.499 0.000 0.934 6 R CB 1.626 31.615 30.300 -0.519 0.000 1.201 6 R HN 0.736 nan 8.270 nan 0.000 0.431 7 Y N 1.907 121.778 120.300 -0.715 0.000 2.352 7 Y HA 0.503 5.053 4.550 -0.000 0.000 0.326 7 Y C 0.094 175.531 175.900 -0.772 0.000 1.166 7 Y CA -0.309 57.444 58.100 -0.579 0.000 1.182 7 Y CB 1.326 39.428 38.460 -0.595 0.000 1.216 7 Y HN 0.362 nan 8.280 nan 0.000 0.474 8 F N 1.752 121.710 119.950 0.014 0.000 2.529 8 F HA 0.460 4.987 4.527 -0.000 0.000 0.320 8 F C -1.102 174.744 175.800 0.077 0.000 1.118 8 F CA -1.129 56.871 58.000 0.001 0.000 0.915 8 F CB 1.192 40.234 39.000 0.070 0.000 1.161 8 F HN 0.273 nan 8.300 nan 0.000 0.445 9 Y N 0.602 121.015 120.300 0.189 0.000 2.446 9 Y HA 0.620 5.169 4.550 -0.000 0.000 0.338 9 Y C 0.022 175.887 175.900 -0.058 0.000 1.055 9 Y CA -1.904 56.185 58.100 -0.018 0.000 1.101 9 Y CB 2.261 40.735 38.460 0.023 0.000 1.221 9 Y HN 0.373 nan 8.280 nan 0.000 0.460 10 T N 2.368 116.903 114.554 -0.031 0.000 2.985 10 T HA 0.673 5.023 4.350 -0.000 0.000 0.315 10 T C -0.767 173.916 174.700 -0.029 0.000 1.001 10 T CA -0.638 61.447 62.100 -0.025 0.000 1.016 10 T CB 0.514 69.367 68.868 -0.024 0.000 0.993 10 T HN 0.708 nan 8.240 nan 0.000 0.454 11 A N 4.059 126.903 122.820 0.040 0.000 2.292 11 A HA 0.886 5.205 4.320 -0.000 0.000 0.319 11 A C -0.232 177.397 177.584 0.074 0.000 1.206 11 A CA -0.745 51.370 52.037 0.131 0.000 0.835 11 A CB 0.788 19.850 19.000 0.103 0.000 1.164 11 A HN 0.863 nan 8.150 nan 0.000 0.505 12 M N 3.894 123.545 119.600 0.085 0.000 2.073 12 M HA 0.285 4.765 4.480 -0.000 0.000 0.261 12 M C -0.238 176.095 176.300 0.055 0.000 0.928 12 M CA -0.290 55.036 55.300 0.043 0.000 1.006 12 M CB 1.092 33.704 32.600 0.021 0.000 1.893 12 M HN 0.805 nan 8.290 nan 0.000 0.440 13 S N 4.395 120.134 115.700 0.065 0.000 2.572 13 S HA 0.547 5.017 4.470 -0.000 0.000 0.279 13 S C -0.025 174.603 174.600 0.047 0.000 1.341 13 S CA -0.450 57.794 58.200 0.073 0.000 1.043 13 S CB 0.633 63.899 63.200 0.109 0.000 0.887 13 S HN 0.891 nan 8.310 nan 0.000 0.516 14 R N -0.370 120.155 120.500 0.041 0.000 2.857 14 R HA 0.313 4.652 4.340 -0.000 0.000 0.216 14 R C -3.423 172.890 176.300 0.021 0.000 1.555 14 R CA -1.215 54.898 56.100 0.021 0.000 1.408 14 R CB 0.043 30.351 30.300 0.013 0.000 1.553 14 R HN 0.441 nan 8.270 nan 0.000 0.708 15 P HA 0.221 nan 4.420 nan 0.000 0.279 15 P C 0.739 178.049 177.300 0.017 0.000 1.239 15 P CA 1.221 64.337 63.100 0.027 0.000 0.789 15 P CB 1.713 33.435 31.700 0.036 0.000 0.933 16 G N 4.192 113.000 108.800 0.015 0.000 2.729 16 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.216 16 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.216 16 G C 0.788 175.692 174.900 0.007 0.000 1.252 16 G CA -0.296 44.810 45.100 0.010 0.000 0.751 16 G HN 0.561 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 0.493 4.833 4.340 -0.000 0.000 0.264 17 R C 0.839 177.143 176.300 0.007 0.000 1.267 17 R CA 0.649 56.752 56.100 0.004 0.000 1.213 17 R CB -0.207 30.093 30.300 0.001 0.000 1.256 17 R HN 1.512 nan 8.270 nan 0.000 0.556 18 G N 0.492 109.299 108.800 0.011 0.000 2.402 18 G HA2 -0.134 3.826 3.960 -0.000 0.000 0.666 18 G HA3 -0.134 3.826 3.960 -0.000 0.000 0.666 18 G C -0.969 173.944 174.900 0.022 0.000 1.402 18 G CA -1.116 43.993 45.100 0.015 0.000 0.920 18 G HN 0.021 nan 8.290 nan 0.000 0.651 19 E N 0.576 120.790 120.200 0.024 0.000 2.459 19 E HA 0.184 4.534 4.350 -0.000 0.000 0.264 19 E C -1.796 174.830 176.600 0.043 0.000 1.055 19 E CA -0.529 55.890 56.400 0.032 0.000 0.957 19 E CB 0.171 29.889 29.700 0.030 0.000 0.952 19 E HN 0.284 nan 8.360 nan 0.000 0.448 20 P HA 0.017 nan 4.420 nan 0.000 0.268 20 P C -0.130 177.226 177.300 0.094 0.000 1.208 20 P CA 0.211 63.355 63.100 0.074 0.000 0.777 20 P CB 0.439 32.193 31.700 0.090 0.000 0.875 21 R N 2.362 122.919 120.500 0.096 0.000 2.457 21 R HA 0.567 4.906 4.340 -0.000 0.000 0.284 21 R C -1.557 174.864 176.300 0.203 0.000 1.024 21 R CA -0.447 55.721 56.100 0.114 0.000 1.025 21 R CB 0.378 30.710 30.300 0.053 0.000 1.063 21 R HN 0.362 nan 8.270 nan 0.000 0.493 22 F N 5.484 125.467 119.950 0.055 0.000 2.536 22 F HA 0.508 5.035 4.527 -0.000 0.000 0.322 22 F C -1.462 174.416 175.800 0.131 0.000 1.144 22 F CA -0.946 57.097 58.000 0.071 0.000 0.924 22 F CB 1.176 40.237 39.000 0.101 0.000 1.181 22 F HN 0.389 nan 8.300 nan 0.000 0.438 23 I N 5.061 125.348 120.570 -0.472 0.000 2.474 23 I HA 0.466 4.636 4.170 -0.000 0.000 0.294 23 I C -0.611 175.248 176.117 -0.430 0.000 1.005 23 I CA -0.637 60.476 61.300 -0.312 0.000 1.113 23 I CB 2.382 40.303 38.000 -0.132 0.000 1.289 23 I HN 0.499 nan 8.210 nan 0.000 0.436 24 T N 5.195 119.682 114.554 -0.112 0.000 2.848 24 T HA 0.575 4.924 4.350 -0.000 0.000 0.285 24 T C -0.485 174.306 174.700 0.152 0.000 0.995 24 T CA -0.576 61.586 62.100 0.103 0.000 0.970 24 T CB 1.964 70.966 68.868 0.224 0.000 0.976 24 T HN 0.424 nan 8.240 nan 0.000 0.441 25 V N 0.222 120.247 119.914 0.184 0.000 2.823 25 V HA 1.051 5.171 4.120 -0.000 0.000 0.312 25 V C 0.017 176.167 176.094 0.092 0.000 1.072 25 V CA -0.970 61.375 62.300 0.075 0.000 0.937 25 V CB 1.863 33.710 31.823 0.040 0.000 1.013 25 V HN 1.004 nan 8.190 nan 0.000 0.430 26 G N 2.080 110.741 108.800 -0.232 0.000 2.626 26 G HA2 0.668 4.628 3.960 -0.000 0.000 0.304 26 G HA3 0.668 4.628 3.960 -0.000 0.000 0.304 26 G C -1.743 172.935 174.900 -0.370 0.000 1.385 26 G CA -0.529 44.282 45.100 -0.481 0.000 0.957 26 G HN 0.640 nan 8.290 nan 0.000 0.504 27 Y N 0.763 121.114 120.300 0.086 0.000 2.487 27 Y HA 0.607 5.157 4.550 -0.000 0.000 0.337 27 Y C 0.125 176.192 175.900 0.278 0.000 1.076 27 Y CA -0.781 57.496 58.100 0.295 0.000 1.115 27 Y CB 2.856 41.467 38.460 0.252 0.000 1.235 27 Y HN 0.349 nan 8.280 nan 0.000 0.468 28 V N 3.074 123.238 119.914 0.416 0.000 2.531 28 V HA 0.292 4.412 4.120 -0.000 0.000 0.301 28 V C -0.351 175.898 176.094 0.259 0.000 1.034 28 V CA -0.964 61.440 62.300 0.172 0.000 0.865 28 V CB 1.110 32.900 31.823 -0.056 0.000 0.995 28 V HN 0.969 nan 8.190 nan 0.000 0.424 29 D N 3.077 123.580 120.400 0.172 0.000 3.771 29 D HA -0.236 4.404 4.640 -0.000 0.000 0.145 29 D C 0.478 176.862 176.300 0.140 0.000 0.892 29 D CA 1.897 55.970 54.000 0.121 0.000 1.080 29 D CB -0.330 40.568 40.800 0.164 0.000 0.498 29 D HN 0.747 nan 8.370 nan 0.000 0.499 30 D N 0.470 120.974 120.400 0.173 0.000 2.525 30 D HA 0.164 4.803 4.640 -0.000 0.000 0.229 30 D C -0.402 176.260 176.300 0.603 0.000 1.202 30 D CA 0.284 54.435 54.000 0.251 0.000 0.828 30 D CB 0.220 41.021 40.800 0.002 0.000 1.008 30 D HN 0.051 nan 8.370 nan 0.000 0.493 31 T N 1.496 116.428 114.554 0.630 0.000 2.770 31 T HA 0.264 4.613 4.350 -0.000 0.000 0.297 31 T C 0.120 175.088 174.700 0.447 0.000 0.997 31 T CA -0.577 61.846 62.100 0.540 0.000 0.949 31 T CB 1.517 70.697 68.868 0.521 0.000 0.941 31 T HN -0.029 nan 8.240 nan 0.000 0.457 32 L N 5.202 126.534 121.223 0.182 0.000 2.410 32 L HA 0.387 4.727 4.340 -0.000 0.000 0.273 32 L C 0.383 177.205 176.870 -0.080 0.000 1.144 32 L CA 0.194 54.858 54.840 -0.294 0.000 0.863 32 L CB -0.133 41.653 42.059 -0.456 0.000 1.140 32 L HN 0.768 nan 8.230 nan 0.000 0.463 33 F N 3.869 123.641 119.950 -0.296 0.000 2.834 33 F HA 0.531 5.058 4.527 -0.000 0.000 0.332 33 F C -0.396 175.291 175.800 -0.188 0.000 1.056 33 F CA -0.385 57.405 58.000 -0.350 0.000 1.178 33 F CB 0.271 38.952 39.000 -0.533 0.000 1.037 33 F HN 0.208 nan 8.300 nan 0.000 0.580 34 V N 2.316 121.756 119.914 -0.791 0.000 2.851 34 V HA 0.584 4.704 4.120 -0.000 0.000 0.307 34 V C -1.428 174.537 176.094 -0.214 0.000 1.129 34 V CA -0.680 61.376 62.300 -0.407 0.000 0.932 34 V CB 2.193 33.755 31.823 -0.434 0.000 1.024 34 V HN 0.437 nan 8.190 nan 0.000 0.426 35 R N 5.255 125.734 120.500 -0.034 0.000 2.686 35 R HA 0.655 4.994 4.340 -0.000 0.000 0.283 35 R C -2.499 173.886 176.300 0.142 0.000 0.978 35 R CA -0.476 55.630 56.100 0.011 0.000 0.897 35 R CB 2.134 32.401 30.300 -0.054 0.000 1.192 35 R HN 0.653 nan 8.270 nan 0.000 0.457 36 F N 2.921 122.860 119.950 -0.017 0.000 2.561 36 F HA 0.409 4.936 4.527 -0.000 0.000 0.313 36 F C -1.693 174.082 175.800 -0.041 0.000 1.126 36 F CA -0.552 57.448 58.000 0.001 0.000 0.918 36 F CB 2.129 41.157 39.000 0.048 0.000 1.199 36 F HN 0.619 nan 8.300 nan 0.000 0.444 37 D N 2.946 122.939 120.400 -0.678 0.000 2.736 37 D HA 0.179 4.819 4.640 -0.000 0.000 0.243 37 D C -0.632 175.356 176.300 -0.519 0.000 1.304 37 D CA -0.300 53.450 54.000 -0.416 0.000 0.934 37 D CB 1.880 42.546 40.800 -0.224 0.000 1.382 37 D HN 0.447 nan 8.370 nan 0.000 0.571 38 S N 2.319 117.864 115.700 -0.258 0.000 3.227 38 S HA 0.197 4.667 4.470 -0.000 0.000 0.249 38 S C -0.150 174.412 174.600 -0.063 0.000 1.322 38 S CA -0.441 57.693 58.200 -0.110 0.000 1.253 38 S CB -0.142 63.173 63.200 0.191 0.000 1.076 38 S HN 0.297 nan 8.310 nan 0.000 0.471 39 D N 0.481 120.812 120.400 -0.115 0.000 2.992 39 D HA 0.492 5.132 4.640 -0.000 0.000 0.372 39 D C 1.109 177.359 176.300 -0.083 0.000 1.374 39 D CA -0.125 53.834 54.000 -0.069 0.000 0.769 39 D CB 0.567 41.333 40.800 -0.056 0.000 1.215 39 D HN 0.363 nan 8.370 nan 0.000 0.473 40 A N -0.064 122.700 122.820 -0.093 0.000 1.828 40 A HA -0.154 4.165 4.320 -0.000 0.000 0.215 40 A C 2.210 179.729 177.584 -0.109 0.000 1.203 40 A CA 2.438 54.395 52.037 -0.132 0.000 0.614 40 A CB -0.847 18.079 19.000 -0.123 0.000 0.844 40 A HN 0.349 nan 8.150 nan 0.000 0.445 41 T N -3.488 111.019 114.554 -0.078 0.000 2.857 41 T HA 0.071 4.421 4.350 -0.000 0.000 0.266 41 T C 1.016 175.686 174.700 -0.050 0.000 1.048 41 T CA 1.259 63.325 62.100 -0.057 0.000 1.139 41 T CB -0.309 68.533 68.868 -0.043 0.000 0.874 41 T HN 0.294 nan 8.240 nan 0.000 0.455 42 S N 3.414 119.082 115.700 -0.052 0.000 2.594 42 S HA 0.537 5.007 4.470 -0.000 0.000 0.322 42 S C -2.698 171.869 174.600 -0.054 0.000 1.085 42 S CA -1.679 56.498 58.200 -0.038 0.000 1.116 42 S CB 0.769 63.955 63.200 -0.022 0.000 0.979 42 S HN 0.276 nan 8.310 nan 0.000 0.465 43 P HA 0.609 nan 4.420 nan 0.000 0.279 43 P C -1.065 176.235 177.300 -0.001 0.000 1.252 43 P CA -0.556 62.458 63.100 -0.144 0.000 0.811 43 P CB 0.721 32.273 31.700 -0.248 0.000 1.035 44 R N -1.302 119.199 120.500 0.002 0.000 3.062 44 R HA 0.343 4.683 4.340 -0.000 0.000 0.279 44 R C -1.103 175.383 176.300 0.310 0.000 1.003 44 R CA -1.176 55.081 56.100 0.262 0.000 0.872 44 R CB 0.267 30.657 30.300 0.150 0.000 1.280 44 R HN 0.070 nan 8.270 nan 0.000 0.516 45 K N 1.742 122.427 120.400 0.474 0.000 2.472 45 K HA 0.050 4.370 4.320 -0.000 0.000 0.280 45 K C -0.595 176.133 176.600 0.214 0.000 1.028 45 K CA 0.610 57.166 56.287 0.448 0.000 1.045 45 K CB 0.582 33.408 32.500 0.543 0.000 0.902 45 K HN 0.477 nan 8.250 nan 0.000 0.478 46 E N 3.764 124.022 120.200 0.098 0.000 2.207 46 E HA 0.305 4.655 4.350 -0.000 0.000 0.270 46 E C -2.396 174.166 176.600 -0.064 0.000 0.927 46 E CA -2.109 54.221 56.400 -0.116 0.000 0.799 46 E CB 1.829 31.464 29.700 -0.109 0.000 1.172 46 E HN 0.286 nan 8.360 nan 0.000 0.404 47 P HA 0.256 nan 4.420 nan 0.000 0.297 47 P C -0.378 176.874 177.300 -0.081 0.000 1.331 47 P CA -0.538 62.557 63.100 -0.008 0.000 0.803 47 P CB 1.074 32.745 31.700 -0.048 0.000 0.929 48 R N 1.652 122.092 120.500 -0.101 0.000 2.365 48 R HA 0.395 4.735 4.340 -0.000 0.000 0.223 48 R C 0.729 176.917 176.300 -0.187 0.000 0.899 48 R CA -0.202 55.816 56.100 -0.138 0.000 1.059 48 R CB 0.083 30.297 30.300 -0.144 0.000 1.086 48 R HN 0.447 nan 8.270 nan 0.000 0.522 49 A N 2.452 125.092 122.820 -0.300 0.000 2.320 49 A HA 0.559 4.878 4.320 -0.000 0.000 0.334 49 A C -1.831 175.451 177.584 -0.503 0.000 1.147 49 A CA -1.493 50.212 52.037 -0.553 0.000 0.820 49 A CB 1.422 19.695 19.000 -1.211 0.000 1.218 49 A HN -0.144 nan 8.150 nan 0.000 0.482 50 P HA -0.065 nan 4.420 nan 0.000 0.224 50 P C 1.099 178.355 177.300 -0.073 0.000 1.157 50 P CA 0.966 63.968 63.100 -0.164 0.000 0.799 50 P CB -0.053 31.614 31.700 -0.055 0.000 0.809 51 W N -1.057 120.272 121.300 0.049 0.000 2.905 51 W HA 0.157 4.817 4.660 -0.000 0.000 0.251 51 W C 1.167 177.725 176.519 0.065 0.000 1.305 51 W CA -0.315 57.054 57.345 0.040 0.000 1.465 51 W CB -1.081 28.384 29.460 0.008 0.000 1.122 51 W HN -0.161 nan 8.180 nan 0.000 0.659 52 I N 1.823 122.391 120.570 -0.003 0.000 3.035 52 I HA -0.044 4.125 4.170 -0.000 0.000 0.271 52 I C 2.261 178.524 176.117 0.244 0.000 1.190 52 I CA 0.998 62.384 61.300 0.145 0.000 1.472 52 I CB -0.410 37.621 38.000 0.052 0.000 1.116 52 I HN -0.135 nan 8.210 nan 0.000 0.443 53 E N 0.619 120.932 120.200 0.189 0.000 2.114 53 E HA -0.287 4.062 4.350 -0.000 0.000 0.199 53 E C 0.859 177.613 176.600 0.257 0.000 1.008 53 E CA 1.303 57.841 56.400 0.229 0.000 0.810 53 E CB -0.355 29.392 29.700 0.078 0.000 0.739 53 E HN 0.672 nan 8.360 nan 0.000 0.456 54 Q N 1.426 121.335 119.800 0.182 0.000 2.815 54 Q HA 0.133 4.473 4.340 -0.000 0.000 0.235 54 Q C -0.446 175.622 176.000 0.114 0.000 1.354 54 Q CA 0.262 56.152 55.803 0.146 0.000 0.953 54 Q CB 0.355 29.163 28.738 0.117 0.000 1.613 54 Q HN -0.047 nan 8.270 nan 0.000 0.572 55 E N 0.975 121.262 120.200 0.146 0.000 2.446 55 E HA 0.463 4.813 4.350 -0.000 0.000 0.276 55 E C -0.383 176.296 176.600 0.131 0.000 0.969 55 E CA -0.908 55.489 56.400 -0.004 0.000 0.800 55 E CB 1.602 31.047 29.700 -0.424 0.000 1.341 55 E HN 0.552 nan 8.360 nan 0.000 0.460 56 G N 0.877 109.726 108.800 0.082 0.000 2.594 56 G HA2 0.253 4.213 3.960 -0.000 0.000 0.243 56 G HA3 0.253 4.213 3.960 -0.000 0.000 0.243 56 G C -1.850 173.230 174.900 0.300 0.000 1.229 56 G CA -0.801 44.399 45.100 0.166 0.000 0.843 56 G HN 0.210 nan 8.290 nan 0.000 0.578 57 P HA 0.010 nan 4.420 nan 0.000 0.222 57 P C 1.315 178.804 177.300 0.315 0.000 1.153 57 P CA 0.880 64.214 63.100 0.391 0.000 0.798 57 P CB 0.361 32.203 31.700 0.236 0.000 0.796 58 E N -1.456 118.869 120.200 0.209 0.000 2.204 58 E HA -0.205 4.144 4.350 -0.000 0.000 0.194 58 E C 1.808 178.485 176.600 0.128 0.000 0.989 58 E CA 0.696 57.184 56.400 0.146 0.000 0.824 58 E CB -0.595 29.168 29.700 0.105 0.000 0.756 58 E HN 0.344 nan 8.360 nan 0.000 0.477 59 Y N -0.132 120.162 120.300 -0.009 0.000 2.181 59 Y HA -0.247 4.303 4.550 -0.000 0.000 0.288 59 Y C 1.555 177.369 175.900 -0.144 0.000 1.146 59 Y CA 1.605 59.621 58.100 -0.141 0.000 1.164 59 Y CB -0.273 37.997 38.460 -0.317 0.000 0.982 59 Y HN 0.029 nan 8.280 nan 0.000 0.515 60 W N 0.783 122.240 121.300 0.261 0.000 2.418 60 W HA -0.092 4.568 4.660 -0.000 0.000 0.292 60 W C 1.998 178.543 176.519 0.043 0.000 1.213 60 W CA 0.990 58.434 57.345 0.165 0.000 1.283 60 W CB -0.349 29.239 29.460 0.212 0.000 1.119 60 W HN 0.075 nan 8.180 nan 0.000 0.542 61 D N -0.005 120.538 120.400 0.239 0.000 2.084 61 D HA -0.155 4.484 4.640 -0.000 0.000 0.194 61 D C 2.027 178.351 176.300 0.041 0.000 0.990 61 D CA 1.431 55.509 54.000 0.131 0.000 0.826 61 D CB -0.530 40.333 40.800 0.106 0.000 0.971 61 D HN 0.040 nan 8.370 nan 0.000 0.453 62 R N 0.507 120.992 120.500 -0.026 0.000 2.115 62 R HA -0.166 4.174 4.340 -0.000 0.000 0.239 62 R C 2.131 178.359 176.300 -0.120 0.000 1.133 62 R CA 1.355 57.400 56.100 -0.093 0.000 0.935 62 R CB -0.234 29.968 30.300 -0.164 0.000 0.853 62 R HN 0.237 nan 8.270 nan 0.000 0.433 63 E N -0.221 119.872 120.200 -0.179 0.000 2.106 63 E HA -0.103 4.246 4.350 -0.000 0.000 0.192 63 E C 2.087 178.661 176.600 -0.043 0.000 0.984 63 E CA 1.397 57.700 56.400 -0.160 0.000 0.806 63 E CB -0.199 29.360 29.700 -0.235 0.000 0.750 63 E HN 0.366 nan 8.360 nan 0.000 0.458 64 T N 1.478 116.072 114.554 0.068 0.000 2.643 64 T HA -0.189 4.161 4.350 -0.000 0.000 0.264 64 T C 1.893 176.587 174.700 -0.010 0.000 1.045 64 T CA 1.393 63.557 62.100 0.107 0.000 1.155 64 T CB -0.267 68.721 68.868 0.200 0.000 0.863 64 T HN 0.192 nan 8.240 nan 0.000 0.420 65 Q N 0.156 119.955 119.800 -0.001 0.000 2.248 65 Q HA -0.112 4.228 4.340 -0.000 0.000 0.208 65 Q C 2.275 178.221 176.000 -0.090 0.000 0.984 65 Q CA 1.098 56.884 55.803 -0.029 0.000 0.875 65 Q CB -0.312 28.415 28.738 -0.018 0.000 0.910 65 Q HN 0.564 nan 8.270 nan 0.000 0.433 66 I N -0.261 120.236 120.570 -0.122 0.000 2.142 66 I HA -0.266 3.904 4.170 -0.000 0.000 0.240 66 I C 2.246 178.232 176.117 -0.218 0.000 1.078 66 I CA 1.186 62.394 61.300 -0.153 0.000 1.343 66 I CB -0.195 37.718 38.000 -0.145 0.000 1.046 66 I HN 0.119 nan 8.210 nan 0.000 0.405 67 S N 0.121 115.607 115.700 -0.356 0.000 2.406 67 S HA -0.116 4.354 4.470 -0.000 0.000 0.228 67 S C 1.925 176.225 174.600 -0.499 0.000 1.020 67 S CA 0.918 58.744 58.200 -0.622 0.000 0.965 67 S CB -0.078 62.194 63.200 -1.546 0.000 0.798 67 S HN 0.302 nan 8.310 nan 0.000 0.488 68 K N 0.664 120.905 120.400 -0.265 0.000 2.097 68 K HA -0.054 4.266 4.320 -0.000 0.000 0.206 68 K C 2.227 178.786 176.600 -0.069 0.000 1.049 68 K CA 1.376 57.670 56.287 0.012 0.000 0.933 68 K CB -0.297 32.254 32.500 0.084 0.000 0.717 68 K HN 0.251 nan 8.250 nan 0.000 0.442 69 T N 0.940 115.417 114.554 -0.127 0.000 2.674 69 T HA -0.128 4.221 4.350 -0.000 0.000 0.265 69 T C 1.445 176.004 174.700 -0.235 0.000 1.039 69 T CA 1.479 63.489 62.100 -0.150 0.000 1.150 69 T CB -0.345 68.436 68.868 -0.145 0.000 0.864 69 T HN 0.356 nan 8.240 nan 0.000 0.427 70 N N 0.137 118.644 118.700 -0.322 0.000 2.348 70 N HA -0.106 4.634 4.740 -0.000 0.000 0.185 70 N C 1.788 176.838 175.510 -0.766 0.000 1.019 70 N CA 1.126 53.863 53.050 -0.522 0.000 0.880 70 N CB -0.095 38.074 38.487 -0.530 0.000 0.965 70 N HN 0.328 nan 8.380 nan 0.000 0.437 71 T N 1.142 115.367 114.554 -0.548 0.000 2.607 71 T HA -0.181 4.168 4.350 -0.000 0.000 0.267 71 T C 1.840 176.411 174.700 -0.214 0.000 1.049 71 T CA 1.138 63.044 62.100 -0.324 0.000 1.162 71 T CB -0.179 68.715 68.868 0.043 0.000 0.863 71 T HN 0.244 nan 8.240 nan 0.000 0.424 72 Q N 0.652 120.357 119.800 -0.159 0.000 2.016 72 Q HA -0.053 4.286 4.340 -0.000 0.000 0.200 72 Q C 2.745 178.655 176.000 -0.150 0.000 0.978 72 Q CA 1.568 57.303 55.803 -0.113 0.000 0.833 72 Q CB -1.282 27.403 28.738 -0.088 0.000 0.895 72 Q HN 0.548 nan 8.270 nan 0.000 0.427 73 T N 0.729 115.143 114.554 -0.233 0.000 2.685 73 T HA -0.208 4.142 4.350 -0.000 0.000 0.268 73 T C 1.767 176.282 174.700 -0.309 0.000 1.034 73 T CA 1.737 63.658 62.100 -0.298 0.000 1.149 73 T CB -0.480 68.129 68.868 -0.433 0.000 0.860 73 T HN 0.326 nan 8.240 nan 0.000 0.449 74 Y N 0.818 120.988 120.300 -0.217 0.000 2.314 74 Y HA 0.104 4.653 4.550 -0.000 0.000 0.294 74 Y C 2.757 178.625 175.900 -0.054 0.000 1.119 74 Y CA 0.362 58.389 58.100 -0.122 0.000 1.179 74 Y CB -0.055 38.297 38.460 -0.181 0.000 1.025 74 Y HN 0.009 nan 8.280 nan 0.000 0.541 75 R N 0.477 121.016 120.500 0.065 0.000 2.117 75 R HA -0.212 4.127 4.340 -0.000 0.000 0.243 75 R C 1.848 178.165 176.300 0.029 0.000 1.143 75 R CA 1.927 58.057 56.100 0.051 0.000 0.968 75 R CB -0.299 30.013 30.300 0.020 0.000 0.863 75 R HN 0.531 nan 8.270 nan 0.000 0.444 76 E N 0.331 120.526 120.200 -0.008 0.000 2.028 76 E HA -0.149 4.201 4.350 -0.000 0.000 0.191 76 E C 1.706 178.303 176.600 -0.004 0.000 0.988 76 E CA 1.221 57.606 56.400 -0.024 0.000 0.799 76 E CB -0.208 29.457 29.700 -0.057 0.000 0.755 76 E HN 0.473 nan 8.360 nan 0.000 0.447 77 N N 0.749 119.461 118.700 0.020 0.000 2.205 77 N HA -0.159 4.581 4.740 -0.000 0.000 0.186 77 N C 1.920 177.497 175.510 0.111 0.000 1.015 77 N CA 0.563 53.658 53.050 0.074 0.000 0.862 77 N CB -0.101 38.474 38.487 0.146 0.000 0.986 77 N HN 0.057 nan 8.380 nan 0.000 0.429 78 L N 0.756 122.062 121.223 0.137 0.000 2.093 78 L HA -0.109 4.231 4.340 -0.000 0.000 0.208 78 L C 2.401 179.306 176.870 0.059 0.000 1.085 78 L CA 1.121 56.044 54.840 0.140 0.000 0.755 78 L CB -0.131 42.008 42.059 0.135 0.000 0.904 78 L HN 0.137 nan 8.230 nan 0.000 0.435 79 R N -1.227 119.282 120.500 0.015 0.000 2.127 79 R HA -0.021 4.318 4.340 -0.000 0.000 0.217 79 R C 2.171 178.410 176.300 -0.101 0.000 1.074 79 R CA 1.364 57.444 56.100 -0.034 0.000 0.991 79 R CB -0.333 29.950 30.300 -0.029 0.000 0.895 79 R HN 0.290 nan 8.270 nan 0.000 0.450 80 T N 1.095 115.577 114.554 -0.119 0.000 2.867 80 T HA -0.089 4.261 4.350 -0.000 0.000 0.268 80 T C 1.933 176.409 174.700 -0.375 0.000 1.057 80 T CA 1.229 63.163 62.100 -0.277 0.000 1.136 80 T CB -0.090 68.667 68.868 -0.184 0.000 0.874 80 T HN 0.309 nan 8.240 nan 0.000 0.466 81 A N 1.928 124.676 122.820 -0.119 0.000 1.877 81 A HA 0.008 4.327 4.320 -0.000 0.000 0.216 81 A C 2.266 179.810 177.584 -0.067 0.000 1.186 81 A CA 0.968 52.961 52.037 -0.073 0.000 0.620 81 A CB -0.792 18.064 19.000 -0.241 0.000 0.822 81 A HN 0.359 nan 8.150 nan 0.000 0.443 82 L N -0.507 120.652 121.223 -0.106 0.000 2.081 82 L HA -0.212 4.127 4.340 -0.000 0.000 0.212 82 L C 2.732 179.579 176.870 -0.037 0.000 1.080 82 L CA 1.952 56.745 54.840 -0.078 0.000 0.754 82 L CB -1.100 40.915 42.059 -0.073 0.000 0.893 82 L HN 0.483 nan 8.230 nan 0.000 0.433 83 R N -1.447 118.977 120.500 -0.128 0.000 2.075 83 R HA -0.176 4.163 4.340 -0.000 0.000 0.232 83 R C 2.294 178.554 176.300 -0.067 0.000 1.126 83 R CA 1.198 57.212 56.100 -0.145 0.000 0.963 83 R CB -0.349 29.786 30.300 -0.276 0.000 0.858 83 R HN 0.262 nan 8.270 nan 0.000 0.435 84 Y N -0.618 119.687 120.300 0.009 0.000 2.181 84 Y HA -0.204 4.346 4.550 -0.000 0.000 0.288 84 Y C 1.725 177.564 175.900 -0.102 0.000 1.146 84 Y CA 1.034 59.104 58.100 -0.050 0.000 1.164 84 Y CB -0.592 37.846 38.460 -0.037 0.000 0.982 84 Y HN 0.075 nan 8.280 nan 0.000 0.515 85 Y N -0.381 119.952 120.300 0.056 0.000 2.466 85 Y HA 0.128 4.678 4.550 -0.000 0.000 0.272 85 Y C 0.701 176.616 175.900 0.025 0.000 1.169 85 Y CA -0.332 57.783 58.100 0.025 0.000 1.285 85 Y CB -0.420 38.035 38.460 -0.009 0.000 1.078 85 Y HN 0.134 nan 8.280 nan 0.000 0.523 86 N N 1.198 119.976 118.700 0.130 0.000 2.725 86 N HA -0.232 4.508 4.740 -0.000 0.000 0.249 86 N C -0.570 174.995 175.510 0.092 0.000 1.103 86 N CA 0.743 53.841 53.050 0.080 0.000 0.707 86 N CB -1.028 37.496 38.487 0.062 0.000 1.043 86 N HN 0.533 nan 8.380 nan 0.000 0.553 87 Q N 0.202 120.062 119.800 0.099 0.000 2.306 87 Q HA 0.331 4.671 4.340 -0.000 0.000 0.241 87 Q C 0.407 176.464 176.000 0.094 0.000 0.948 87 Q CA -0.348 55.522 55.803 0.113 0.000 0.886 87 Q CB 0.796 29.584 28.738 0.084 0.000 1.227 87 Q HN 0.280 nan 8.270 nan 0.000 0.457 88 S N 0.891 116.665 115.700 0.124 0.000 2.568 88 S HA -0.007 4.462 4.470 -0.000 0.000 0.282 88 S C 0.627 175.293 174.600 0.110 0.000 1.338 88 S CA -0.553 57.706 58.200 0.100 0.000 1.045 88 S CB 0.920 64.175 63.200 0.091 0.000 0.873 88 S HN 0.644 nan 8.310 nan 0.000 0.516 89 E N 1.423 121.667 120.200 0.073 0.000 2.106 89 E HA -0.119 4.231 4.350 -0.000 0.000 0.192 89 E C 2.206 178.853 176.600 0.078 0.000 0.984 89 E CA 0.990 57.430 56.400 0.067 0.000 0.806 89 E CB -0.275 29.450 29.700 0.041 0.000 0.750 89 E HN 0.844 nan 8.360 nan 0.000 0.458 90 A N 1.442 124.301 122.820 0.065 0.000 2.067 90 A HA 0.012 4.332 4.320 -0.000 0.000 0.219 90 A C 1.506 179.121 177.584 0.050 0.000 1.158 90 A CA 0.890 52.957 52.037 0.049 0.000 0.661 90 A CB -0.653 18.367 19.000 0.033 0.000 0.801 90 A HN 0.228 nan 8.150 nan 0.000 0.452 91 G N -0.328 108.522 108.800 0.084 0.000 2.491 91 G HA2 0.365 4.325 3.960 -0.000 0.000 0.238 91 G HA3 0.365 4.325 3.960 -0.000 0.000 0.238 91 G C 0.003 174.905 174.900 0.004 0.000 1.277 91 G CA 0.538 45.654 45.100 0.026 0.000 0.851 91 G HN 0.301 nan 8.290 nan 0.000 0.573 92 S N 1.113 116.704 115.700 -0.181 0.000 2.442 92 S HA 0.538 5.008 4.470 -0.000 0.000 0.297 92 S C -0.341 174.035 174.600 -0.374 0.000 1.131 92 S CA -0.817 57.299 58.200 -0.141 0.000 1.092 92 S CB 0.261 63.404 63.200 -0.096 0.000 0.998 92 S HN 0.629 nan 8.310 nan 0.000 0.478 93 H N 2.993 122.013 119.070 -0.083 0.000 2.864 93 H HA 0.591 5.147 4.556 -0.000 0.000 0.354 93 H C -0.809 174.394 175.328 -0.208 0.000 1.208 93 H CA -0.775 55.151 56.048 -0.202 0.000 1.191 93 H CB 1.632 31.248 29.762 -0.244 0.000 1.889 93 H HN 0.466 nan 8.280 nan 0.000 0.574 94 I N 2.110 122.552 120.570 -0.213 0.000 2.534 94 I HA 0.244 4.413 4.170 -0.000 0.000 0.288 94 I C -0.555 175.453 176.117 -0.182 0.000 1.077 94 I CA -0.428 60.784 61.300 -0.147 0.000 1.051 94 I CB 2.308 40.244 38.000 -0.106 0.000 1.234 94 I HN 0.220 nan 8.210 nan 0.000 0.425 95 I N 5.767 126.321 120.570 -0.027 0.000 2.412 95 I HA 0.383 4.552 4.170 -0.000 0.000 0.296 95 I C -0.527 175.636 176.117 0.077 0.000 0.987 95 I CA -0.554 60.790 61.300 0.074 0.000 1.180 95 I CB 1.668 39.778 38.000 0.182 0.000 1.340 95 I HN 0.472 nan 8.210 nan 0.000 0.455 96 Q N 6.004 125.891 119.800 0.144 0.000 2.304 96 Q HA 0.522 4.862 4.340 -0.000 0.000 0.270 96 Q C -0.947 175.168 176.000 0.192 0.000 1.035 96 Q CA -0.818 55.075 55.803 0.150 0.000 0.781 96 Q CB 3.459 32.278 28.738 0.134 0.000 1.261 96 Q HN 0.499 nan 8.270 nan 0.000 0.444 97 R N 2.849 123.446 120.500 0.161 0.000 2.740 97 R HA 0.679 5.019 4.340 -0.000 0.000 0.282 97 R C -1.508 174.812 176.300 0.033 0.000 0.969 97 R CA -0.603 55.504 56.100 0.011 0.000 0.918 97 R CB 1.894 32.139 30.300 -0.093 0.000 1.175 97 R HN 0.762 nan 8.270 nan 0.000 0.464 98 M N 4.838 124.433 119.600 -0.009 0.000 2.271 98 M HA 0.344 4.824 4.480 -0.000 0.000 0.285 98 M C -2.090 174.216 176.300 0.009 0.000 1.059 98 M CA -0.702 54.542 55.300 -0.092 0.000 0.940 98 M CB 1.789 34.395 32.600 0.010 0.000 1.636 98 M HN 0.736 nan 8.290 nan 0.000 0.460 99 Y N 2.569 122.734 120.300 -0.226 0.000 2.609 99 Y HA 1.002 5.552 4.550 -0.000 0.000 0.342 99 Y C -0.505 175.390 175.900 -0.010 0.000 1.058 99 Y CA -0.174 57.908 58.100 -0.030 0.000 1.055 99 Y CB 1.767 40.243 38.460 0.027 0.000 1.292 99 Y HN 0.935 nan 8.280 nan 0.000 0.476 100 G N -0.401 108.447 108.800 0.080 0.000 2.333 100 G HA2 0.433 4.393 3.960 -0.000 0.000 0.288 100 G HA3 0.433 4.393 3.960 -0.000 0.000 0.288 100 G C -1.697 173.286 174.900 0.138 0.000 1.286 100 G CA -0.443 44.644 45.100 -0.021 0.000 0.865 100 G HN 1.671 nan 8.290 nan 0.000 0.506 101 c N -1.110 117.529 118.600 0.066 0.000 3.170 101 c HA 0.868 5.437 4.570 -0.000 0.000 0.319 101 c C -1.521 172.616 174.090 0.079 0.000 1.260 101 c CA -1.224 55.173 56.329 0.115 0.000 1.374 101 c CB 1.693 44.226 42.510 0.039 0.000 1.739 101 c HN 0.762 nan 8.230 nan 0.000 0.479 102 D N 0.725 121.200 120.400 0.125 0.000 2.248 102 D HA 0.484 5.123 4.640 -0.000 0.000 0.246 102 D C 0.546 176.881 176.300 0.058 0.000 1.027 102 D CA -0.309 53.744 54.000 0.090 0.000 0.853 102 D CB 2.454 43.335 40.800 0.135 0.000 1.243 102 D HN 0.545 nan 8.370 nan 0.000 0.462 103 V N 2.269 122.211 119.914 0.047 0.000 2.450 103 V HA 0.332 4.452 4.120 -0.000 0.000 0.222 103 V C 1.090 177.198 176.094 0.023 0.000 1.102 103 V CA 2.088 64.407 62.300 0.032 0.000 1.102 103 V CB 0.200 32.044 31.823 0.035 0.000 0.715 103 V HN 0.639 nan 8.190 nan 0.000 0.491 104 G N -1.262 107.553 108.800 0.025 0.000 2.446 104 G HA2 0.280 4.239 3.960 -0.000 0.000 0.202 104 G HA3 0.280 4.239 3.960 -0.000 0.000 0.202 104 G C -1.350 173.585 174.900 0.057 0.000 1.842 104 G CA 0.804 45.932 45.100 0.048 0.000 0.703 104 G HN 0.452 nan 8.290 nan 0.000 0.731 105 P HA 0.083 nan 4.420 nan 0.000 0.215 105 P C 0.213 177.526 177.300 0.022 0.000 1.157 105 P CA 1.008 64.129 63.100 0.034 0.000 0.859 105 P CB -0.137 31.566 31.700 0.004 0.000 0.786 106 D N -0.363 120.042 120.400 0.008 0.000 2.283 106 D HA 0.132 4.772 4.640 -0.000 0.000 0.248 106 D C 0.624 176.924 176.300 0.000 0.000 1.072 106 D CA -0.557 53.444 54.000 0.000 0.000 0.929 106 D CB 1.011 41.808 40.800 -0.005 0.000 1.182 106 D HN 0.025 nan 8.370 nan 0.000 0.433 107 G N 1.189 109.984 108.800 -0.009 0.000 3.702 107 G HA2 0.051 4.011 3.960 -0.000 0.000 0.288 107 G HA3 0.051 4.011 3.960 -0.000 0.000 0.288 107 G C 0.670 175.559 174.900 -0.019 0.000 1.193 107 G CA -0.415 44.675 45.100 -0.015 0.000 0.952 107 G HN 0.183 nan 8.290 nan 0.000 0.544 108 R N -0.721 119.771 120.500 -0.012 0.000 2.523 108 R HA 0.521 4.861 4.340 -0.000 0.000 0.216 108 R C -0.295 175.998 176.300 -0.013 0.000 1.279 108 R CA -0.914 55.177 56.100 -0.015 0.000 1.015 108 R CB -0.206 30.086 30.300 -0.013 0.000 1.756 108 R HN 0.243 nan 8.270 nan 0.000 0.528 109 L N 0.664 121.879 121.223 -0.013 0.000 2.379 109 L HA 0.199 4.539 4.340 -0.000 0.000 0.269 109 L C 0.389 177.259 176.870 0.000 0.000 1.084 109 L CA 0.156 54.992 54.840 -0.007 0.000 0.802 109 L CB 0.981 43.031 42.059 -0.014 0.000 1.175 109 L HN 0.379 nan 8.230 nan 0.000 0.448 110 L N 2.143 123.374 121.223 0.013 0.000 2.614 110 L HA 0.461 4.801 4.340 -0.000 0.000 0.185 110 L C 0.207 177.080 176.870 0.004 0.000 1.098 110 L CA 0.678 55.525 54.840 0.012 0.000 0.852 110 L CB -0.096 41.977 42.059 0.024 0.000 1.213 110 L HN 0.838 nan 8.230 nan 0.000 0.491 111 R N -1.797 118.717 120.500 0.024 0.000 2.734 111 R HA 0.681 5.021 4.340 -0.000 0.000 0.271 111 R C -0.666 175.645 176.300 0.018 0.000 1.021 111 R CA -0.635 55.451 56.100 -0.024 0.000 0.893 111 R CB 0.797 31.038 30.300 -0.099 0.000 1.244 111 R HN -0.016 nan 8.270 nan 0.000 0.464 112 G N 0.489 109.254 108.800 -0.058 0.000 2.432 112 G HA2 0.628 4.588 3.960 -0.000 0.000 0.331 112 G HA3 0.628 4.588 3.960 -0.000 0.000 0.331 112 G C -1.685 173.180 174.900 -0.058 0.000 1.170 112 G CA -0.632 44.492 45.100 0.041 0.000 0.943 112 G HN 0.361 nan 8.290 nan 0.000 0.483 113 Y N -0.076 120.275 120.300 0.084 0.000 2.425 113 Y HA 0.562 5.112 4.550 -0.000 0.000 0.344 113 Y C -0.598 175.412 175.900 0.183 0.000 0.969 113 Y CA -1.074 57.090 58.100 0.107 0.000 1.052 113 Y CB 3.085 41.586 38.460 0.069 0.000 1.215 113 Y HN 0.476 nan 8.280 nan 0.000 0.451 114 D N 2.313 122.923 120.400 0.349 0.000 2.333 114 D HA 0.248 4.888 4.640 -0.000 0.000 0.225 114 D C -1.581 174.984 176.300 0.441 0.000 1.345 114 D CA -0.437 53.794 54.000 0.385 0.000 0.971 114 D CB 0.781 41.831 40.800 0.417 0.000 1.451 114 D HN 0.635 nan 8.370 nan 0.000 0.561 115 Q N 2.396 122.393 119.800 0.328 0.000 2.285 115 Q HA 0.424 4.764 4.340 -0.000 0.000 0.269 115 Q C -1.157 175.020 176.000 0.295 0.000 1.030 115 Q CA -0.853 55.180 55.803 0.383 0.000 0.788 115 Q CB 2.396 31.321 28.738 0.311 0.000 1.266 115 Q HN 0.358 nan 8.270 nan 0.000 0.438 116 Y N 0.376 120.921 120.300 0.408 0.000 2.528 116 Y HA 0.828 5.378 4.550 -0.000 0.000 0.335 116 Y C -0.073 176.051 175.900 0.374 0.000 1.093 116 Y CA -0.898 57.446 58.100 0.407 0.000 1.134 116 Y CB 2.151 40.904 38.460 0.487 0.000 1.253 116 Y HN 0.693 nan 8.280 nan 0.000 0.478 117 A N 1.328 124.432 122.820 0.474 0.000 2.566 117 A HA 0.589 4.909 4.320 -0.000 0.000 0.297 117 A C -2.520 175.250 177.584 0.309 0.000 1.059 117 A CA -0.618 51.646 52.037 0.379 0.000 0.691 117 A CB 0.874 20.038 19.000 0.274 0.000 1.282 117 A HN 0.655 nan 8.150 nan 0.000 0.401 118 Y N 1.374 121.766 120.300 0.154 0.000 2.341 118 Y HA 0.461 5.010 4.550 -0.000 0.000 0.338 118 Y C 0.028 175.958 175.900 0.049 0.000 0.965 118 Y CA -0.028 58.092 58.100 0.033 0.000 1.108 118 Y CB 1.287 39.694 38.460 -0.088 0.000 1.180 118 Y HN 0.922 nan 8.280 nan 0.000 0.458 119 D N 4.342 124.517 120.400 -0.375 0.000 2.701 119 D HA -0.182 4.457 4.640 -0.000 0.000 0.235 119 D C 0.895 177.174 176.300 -0.034 0.000 1.155 119 D CA 2.025 55.889 54.000 -0.227 0.000 0.649 119 D CB -1.090 39.585 40.800 -0.209 0.000 1.050 119 D HN 1.175 nan 8.370 nan 0.000 0.425 120 G N -0.227 108.579 108.800 0.010 0.000 2.246 120 G HA2 -0.348 3.612 3.960 -0.000 0.000 0.273 120 G HA3 -0.348 3.612 3.960 -0.000 0.000 0.273 120 G C 0.012 174.973 174.900 0.102 0.000 1.055 120 G CA 0.676 45.809 45.100 0.056 0.000 0.851 120 G HN 0.515 nan 8.290 nan 0.000 0.500 121 K N 0.122 120.618 120.400 0.159 0.000 2.468 121 K HA 0.317 4.637 4.320 -0.000 0.000 0.252 121 K C -0.776 175.978 176.600 0.256 0.000 0.932 121 K CA -1.153 55.252 56.287 0.197 0.000 0.794 121 K CB 1.730 34.366 32.500 0.227 0.000 1.241 121 K HN 0.064 nan 8.250 nan 0.000 0.428 122 D N 2.111 122.646 120.400 0.225 0.000 2.520 122 D HA -0.101 4.538 4.640 -0.000 0.000 0.243 122 D C -0.122 176.360 176.300 0.304 0.000 1.160 122 D CA 0.929 55.079 54.000 0.249 0.000 0.877 122 D CB 0.503 41.413 40.800 0.183 0.000 1.150 122 D HN 0.519 nan 8.370 nan 0.000 0.494 123 Y N 3.751 124.182 120.300 0.219 0.000 2.453 123 Y HA 0.320 4.870 4.550 -0.000 0.000 0.273 123 Y C 0.428 176.400 175.900 0.119 0.000 1.130 123 Y CA 0.204 58.415 58.100 0.185 0.000 1.271 123 Y CB 0.564 39.166 38.460 0.236 0.000 1.253 123 Y HN 0.393 nan 8.280 nan 0.000 0.512 124 I N 0.632 121.374 120.570 0.287 0.000 2.828 124 I HA 0.689 4.858 4.170 -0.000 0.000 0.302 124 I C -1.659 174.707 176.117 0.416 0.000 1.101 124 I CA -1.166 60.232 61.300 0.163 0.000 1.031 124 I CB 2.107 40.069 38.000 -0.064 0.000 1.231 124 I HN 0.196 nan 8.210 nan 0.000 0.427 125 A N 5.939 129.015 122.820 0.427 0.000 2.455 125 A HA 0.614 4.934 4.320 -0.000 0.000 0.300 125 A C -1.763 176.148 177.584 0.545 0.000 1.040 125 A CA -0.495 51.822 52.037 0.467 0.000 0.697 125 A CB 1.574 20.746 19.000 0.287 0.000 1.265 125 A HN 0.583 nan 8.150 nan 0.000 0.407 126 L N 2.665 124.180 121.223 0.486 0.000 2.313 126 L HA 0.331 4.670 4.340 -0.000 0.000 0.282 126 L C 0.020 176.872 176.870 -0.030 0.000 1.092 126 L CA -0.199 54.673 54.840 0.053 0.000 0.831 126 L CB -0.068 41.964 42.059 -0.045 0.000 1.159 126 L HN 0.710 nan 8.230 nan 0.000 0.442 127 N N 3.396 122.020 118.700 -0.126 0.000 2.288 127 N HA 0.010 4.750 4.740 -0.000 0.000 0.237 127 N C 0.500 175.932 175.510 -0.129 0.000 1.311 127 N CA -0.115 52.879 53.050 -0.094 0.000 0.909 127 N CB 0.390 38.823 38.487 -0.091 0.000 1.167 127 N HN 0.571 nan 8.380 nan 0.000 0.476 128 E N -0.306 119.825 120.200 -0.115 0.000 2.482 128 E HA -0.082 4.268 4.350 -0.000 0.000 0.196 128 E C 0.391 176.926 176.600 -0.107 0.000 1.047 128 E CA 0.389 56.710 56.400 -0.131 0.000 0.869 128 E CB 0.059 29.681 29.700 -0.129 0.000 0.836 128 E HN 0.508 nan 8.360 nan 0.000 0.520 129 D N 0.438 120.776 120.400 -0.104 0.000 2.349 129 D HA -0.086 4.554 4.640 -0.000 0.000 0.215 129 D C 0.702 176.936 176.300 -0.111 0.000 1.016 129 D CA 0.110 54.055 54.000 -0.092 0.000 0.870 129 D CB 0.066 40.820 40.800 -0.078 0.000 0.917 129 D HN 0.149 nan 8.370 nan 0.000 0.524 130 L N 0.639 121.770 121.223 -0.153 0.000 3.865 130 L HA -0.252 4.087 4.340 -0.000 0.000 0.408 130 L C 0.496 177.253 176.870 -0.188 0.000 1.209 130 L CA 0.643 55.382 54.840 -0.170 0.000 0.940 130 L CB -2.689 39.315 42.059 -0.093 0.000 1.971 130 L HN 0.284 nan 8.230 nan 0.000 0.899 131 S N -3.718 111.841 115.700 -0.235 0.000 2.760 131 S HA 0.311 4.781 4.470 -0.000 0.000 0.263 131 S C 0.235 174.697 174.600 -0.229 0.000 1.007 131 S CA 0.218 58.307 58.200 -0.186 0.000 1.358 131 S CB 0.925 64.071 63.200 -0.089 0.000 1.228 131 S HN 0.529 nan 8.310 nan 0.000 0.684 132 S N -0.306 115.182 115.700 -0.354 0.000 2.618 132 S HA 0.843 5.313 4.470 -0.000 0.000 0.277 132 S C -1.735 172.606 174.600 -0.432 0.000 1.138 132 S CA -0.933 57.101 58.200 -0.277 0.000 0.844 132 S CB 0.813 63.964 63.200 -0.082 0.000 1.127 132 S HN 0.424 nan 8.310 nan 0.000 0.474 133 W N 0.164 121.502 121.300 0.063 0.000 2.799 133 W HA 0.641 5.301 4.660 -0.000 0.000 0.349 133 W C -0.486 176.047 176.519 0.024 0.000 1.100 133 W CA -0.626 56.762 57.345 0.072 0.000 1.174 133 W CB 1.926 31.435 29.460 0.082 0.000 1.427 133 W HN 0.590 nan 8.180 nan 0.000 0.547 134 T N 2.246 116.971 114.554 0.286 0.000 2.772 134 T HA 0.596 4.946 4.350 -0.000 0.000 0.288 134 T C -0.327 174.423 174.700 0.083 0.000 0.994 134 T CA -0.454 61.731 62.100 0.142 0.000 0.951 134 T CB 0.717 69.654 68.868 0.115 0.000 0.933 134 T HN 0.487 nan 8.240 nan 0.000 0.447 135 A N 2.394 125.210 122.820 -0.008 0.000 2.260 135 A HA 0.727 5.047 4.320 -0.000 0.000 0.308 135 A C 1.289 178.809 177.584 -0.108 0.000 1.254 135 A CA -0.513 51.446 52.037 -0.130 0.000 0.874 135 A CB 0.360 19.250 19.000 -0.183 0.000 1.153 135 A HN 0.963 nan 8.150 nan 0.000 0.527 136 A N 2.738 125.482 122.820 -0.127 0.000 1.855 136 A HA 0.232 4.552 4.320 -0.000 0.000 0.213 136 A C 0.806 178.348 177.584 -0.071 0.000 1.195 136 A CA 1.710 53.716 52.037 -0.051 0.000 0.610 136 A CB -0.365 18.643 19.000 0.014 0.000 0.837 136 A HN 0.886 nan 8.150 nan 0.000 0.444 137 D N -3.870 116.445 120.400 -0.141 0.000 2.553 137 D HA 0.385 5.025 4.640 -0.000 0.000 0.249 137 D C 0.748 176.909 176.300 -0.232 0.000 1.062 137 D CA 0.162 54.079 54.000 -0.139 0.000 1.085 137 D CB 0.338 41.090 40.800 -0.080 0.000 1.350 137 D HN 0.026 nan 8.370 nan 0.000 0.575 138 T N -3.419 111.004 114.554 -0.219 0.000 3.007 138 T HA -0.014 4.336 4.350 -0.000 0.000 0.270 138 T C 1.780 176.273 174.700 -0.346 0.000 1.107 138 T CA 0.803 62.757 62.100 -0.243 0.000 1.118 138 T CB -0.544 68.212 68.868 -0.186 0.000 0.889 138 T HN 0.496 nan 8.240 nan 0.000 0.506 139 A N 1.690 124.248 122.820 -0.437 0.000 1.897 139 A HA 0.495 4.815 4.320 -0.000 0.000 0.215 139 A C 2.787 179.977 177.584 -0.657 0.000 1.181 139 A CA 1.312 53.015 52.037 -0.556 0.000 0.620 139 A CB -1.267 17.325 19.000 -0.681 0.000 0.821 139 A HN 0.680 nan 8.150 nan 0.000 0.443 140 A N -0.534 121.827 122.820 -0.765 0.000 1.972 140 A HA -0.195 4.124 4.320 -0.000 0.000 0.219 140 A C 2.056 179.213 177.584 -0.711 0.000 1.169 140 A CA 1.583 52.955 52.037 -1.108 0.000 0.635 140 A CB -0.535 17.756 19.000 -1.181 0.000 0.810 140 A HN 0.655 nan 8.150 nan 0.000 0.446 141 Q N -0.530 118.963 119.800 -0.512 0.000 2.135 141 Q HA -0.165 4.175 4.340 -0.000 0.000 0.204 141 Q C 1.890 177.654 176.000 -0.393 0.000 0.981 141 Q CA 1.267 56.842 55.803 -0.380 0.000 0.856 141 Q CB -0.347 28.230 28.738 -0.269 0.000 0.902 141 Q HN 0.611 nan 8.270 nan 0.000 0.425 142 I N 0.436 120.727 120.570 -0.465 0.000 2.118 142 I HA -0.277 3.893 4.170 -0.000 0.000 0.241 142 I C 2.061 177.909 176.117 -0.448 0.000 1.070 142 I CA 1.768 62.807 61.300 -0.435 0.000 1.327 142 I CB -1.557 36.053 38.000 -0.649 0.000 1.034 142 I HN 0.178 nan 8.210 nan 0.000 0.405 143 T N 0.054 114.243 114.554 -0.608 0.000 3.067 143 T HA -0.095 4.255 4.350 -0.000 0.000 0.261 143 T C 1.789 175.813 174.700 -1.128 0.000 1.110 143 T CA 0.554 62.201 62.100 -0.755 0.000 1.113 143 T CB 0.081 68.550 68.868 -0.665 0.000 0.917 143 T HN 0.383 nan 8.240 nan 0.000 0.499 144 Q N 1.267 120.581 119.800 -0.809 0.000 1.990 144 Q HA -0.040 4.300 4.340 -0.000 0.000 0.200 144 Q C 2.395 178.160 176.000 -0.392 0.000 0.980 144 Q CA 1.181 56.596 55.803 -0.648 0.000 0.832 144 Q CB 0.011 28.529 28.738 -0.367 0.000 0.897 144 Q HN 0.354 nan 8.270 nan 0.000 0.427 145 R N 0.204 120.540 120.500 -0.274 0.000 2.159 145 R HA -0.112 4.227 4.340 -0.000 0.000 0.237 145 R C 2.351 178.591 176.300 -0.100 0.000 1.131 145 R CA 1.239 57.256 56.100 -0.138 0.000 0.982 145 R CB -0.034 30.195 30.300 -0.119 0.000 0.868 145 R HN 0.225 nan 8.270 nan 0.000 0.453 146 K N -0.409 119.890 120.400 -0.168 0.000 2.026 146 K HA -0.170 4.150 4.320 -0.000 0.000 0.208 146 K C 1.790 178.466 176.600 0.127 0.000 1.048 146 K CA 1.375 57.636 56.287 -0.043 0.000 0.929 146 K CB -0.066 32.389 32.500 -0.074 0.000 0.713 146 K HN 0.247 nan 8.250 nan 0.000 0.439 147 W N 1.601 122.775 121.300 -0.210 0.000 2.476 147 W HA 0.033 4.693 4.660 -0.001 0.000 0.281 147 W C 1.782 178.284 176.519 -0.029 0.000 1.230 147 W CA 0.026 57.248 57.345 -0.205 0.000 1.287 147 W CB -0.867 28.268 29.460 -0.542 0.000 1.108 147 W HN 0.216 nan 8.180 nan 0.000 0.567 148 E N 0.556 120.870 120.200 0.191 0.000 2.033 148 E HA -0.226 4.124 4.350 -0.000 0.000 0.199 148 E C 2.311 179.002 176.600 0.151 0.000 1.011 148 E CA 2.086 58.610 56.400 0.206 0.000 0.815 148 E CB -0.518 29.256 29.700 0.123 0.000 0.755 148 E HN 0.120 nan 8.360 nan 0.000 0.451 149 A N 0.805 123.684 122.820 0.098 0.000 2.015 149 A HA 0.034 4.353 4.320 -0.000 0.000 0.219 149 A C 2.147 179.777 177.584 0.076 0.000 1.163 149 A CA 1.326 53.406 52.037 0.072 0.000 0.646 149 A CB -0.214 18.812 19.000 0.044 0.000 0.806 149 A HN 0.272 nan 8.150 nan 0.000 0.448 150 A N -0.987 121.891 122.820 0.098 0.000 2.251 150 A HA 0.307 4.627 4.320 -0.000 0.000 0.209 150 A C 0.995 178.626 177.584 0.078 0.000 1.187 150 A CA 0.201 52.283 52.037 0.075 0.000 0.823 150 A CB -0.406 18.637 19.000 0.072 0.000 0.846 150 A HN 0.480 nan 8.150 nan 0.000 0.486 151 R N -1.470 119.100 120.500 0.117 0.000 3.251 151 R HA -0.161 4.179 4.340 -0.000 0.000 0.249 151 R C 0.523 176.899 176.300 0.126 0.000 0.949 151 R CA 0.434 56.609 56.100 0.124 0.000 0.645 151 R CB -2.308 28.039 30.300 0.077 0.000 1.065 151 R HN 0.327 nan 8.270 nan 0.000 0.452 152 V N -0.717 119.306 119.914 0.182 0.000 2.719 152 V HA -0.217 3.903 4.120 -0.000 0.000 0.252 152 V C 2.661 178.926 176.094 0.284 0.000 1.065 152 V CA 1.866 64.254 62.300 0.147 0.000 1.086 152 V CB -0.377 31.440 31.823 -0.011 0.000 0.700 152 V HN 0.702 nan 8.190 nan 0.000 0.467 153 A N 0.906 123.957 122.820 0.385 0.000 1.870 153 A HA -0.365 3.955 4.320 -0.000 0.000 0.219 153 A C 2.168 179.802 177.584 0.083 0.000 1.224 153 A CA 2.627 54.772 52.037 0.180 0.000 0.650 153 A CB -0.732 18.323 19.000 0.091 0.000 0.836 153 A HN 0.609 nan 8.150 nan 0.000 0.454 154 E N -1.232 119.014 120.200 0.077 0.000 2.077 154 E HA -0.193 4.157 4.350 -0.000 0.000 0.193 154 E C 1.640 178.277 176.600 0.062 0.000 0.989 154 E CA 1.252 57.683 56.400 0.051 0.000 0.800 154 E CB -0.061 29.666 29.700 0.045 0.000 0.746 154 E HN 0.618 nan 8.360 nan 0.000 0.452 155 Q N 0.959 120.799 119.800 0.066 0.000 2.412 155 Q HA -0.005 4.334 4.340 -0.000 0.000 0.298 155 Q C -0.287 175.756 176.000 0.071 0.000 0.938 155 Q CA 0.366 56.204 55.803 0.059 0.000 0.968 155 Q CB -0.004 28.746 28.738 0.020 0.000 1.187 155 Q HN 0.131 nan 8.270 nan 0.000 0.421 156 D N -0.714 119.752 120.400 0.111 0.000 2.995 156 D HA 0.046 4.686 4.640 -0.000 0.000 0.289 156 D C 1.254 177.656 176.300 0.171 0.000 1.116 156 D CA 0.009 54.112 54.000 0.172 0.000 0.994 156 D CB 0.102 41.005 40.800 0.171 0.000 1.209 156 D HN 0.318 nan 8.370 nan 0.000 0.458 157 R N 1.217 121.770 120.500 0.087 0.000 2.140 157 R HA -0.234 4.106 4.340 -0.000 0.000 0.250 157 R C 2.047 178.382 176.300 0.058 0.000 1.150 157 R CA 1.918 58.047 56.100 0.049 0.000 0.966 157 R CB -0.174 30.133 30.300 0.011 0.000 0.869 157 R HN 0.100 nan 8.270 nan 0.000 0.445 158 A N -0.189 122.677 122.820 0.077 0.000 1.902 158 A HA -0.232 4.088 4.320 -0.000 0.000 0.217 158 A C 1.990 179.638 177.584 0.107 0.000 1.181 158 A CA 1.527 53.608 52.037 0.075 0.000 0.623 158 A CB -0.839 18.206 19.000 0.074 0.000 0.818 158 A HN 0.666 nan 8.150 nan 0.000 0.443 159 Y N 0.474 120.798 120.300 0.040 0.000 2.184 159 Y HA -0.065 4.484 4.550 -0.000 0.000 0.290 159 Y C 1.871 177.819 175.900 0.081 0.000 1.129 159 Y CA 1.674 59.810 58.100 0.061 0.000 1.144 159 Y CB -0.384 38.119 38.460 0.071 0.000 0.995 159 Y HN 0.175 nan 8.280 nan 0.000 0.513 160 L N 0.193 121.334 121.223 -0.137 0.000 2.131 160 L HA -0.172 4.168 4.340 -0.000 0.000 0.210 160 L C 2.140 178.913 176.870 -0.161 0.000 1.092 160 L CA 1.729 56.437 54.840 -0.221 0.000 0.759 160 L CB -0.502 41.570 42.059 0.021 0.000 0.903 160 L HN 0.312 nan 8.230 nan 0.000 0.435 161 E N -0.453 119.697 120.200 -0.084 0.000 2.371 161 E HA -0.011 4.339 4.350 -0.000 0.000 0.194 161 E C 1.659 178.218 176.600 -0.068 0.000 1.012 161 E CA 0.501 56.865 56.400 -0.059 0.000 0.860 161 E CB 0.217 29.902 29.700 -0.026 0.000 0.811 161 E HN 0.530 nan 8.360 nan 0.000 0.502 162 G N 1.038 109.787 108.800 -0.083 0.000 2.754 162 G HA2 -0.026 3.934 3.960 -0.000 0.000 0.210 162 G HA3 -0.026 3.934 3.960 -0.000 0.000 0.210 162 G C 1.001 175.847 174.900 -0.090 0.000 2.092 162 G CA -0.313 44.754 45.100 -0.054 0.000 0.766 162 G HN 0.111 nan 8.290 nan 0.000 0.745 163 L N 0.741 121.938 121.223 -0.043 0.000 2.189 163 L HA -0.056 4.284 4.340 -0.000 0.000 0.214 163 L C 2.603 179.418 176.870 -0.091 0.000 1.097 163 L CA 1.590 56.441 54.840 0.017 0.000 0.764 163 L CB -0.879 41.331 42.059 0.251 0.000 0.900 163 L HN 0.380 nan 8.230 nan 0.000 0.436 164 c N -1.320 117.011 118.600 -0.449 0.000 2.442 164 c HA -0.138 4.432 4.570 -0.000 0.000 0.279 164 c C 2.897 176.915 174.090 -0.121 0.000 1.237 164 c CA 1.451 57.563 56.329 -0.362 0.000 1.722 164 c CB -0.949 41.211 42.510 -0.583 0.000 2.056 164 c HN 0.595 nan 8.230 nan 0.000 0.469 165 V N -0.391 119.443 119.914 -0.133 0.000 2.548 165 V HA -0.111 4.009 4.120 -0.000 0.000 0.249 165 V C 2.132 178.176 176.094 -0.085 0.000 1.055 165 V CA 2.314 64.566 62.300 -0.080 0.000 1.065 165 V CB -1.102 30.680 31.823 -0.067 0.000 0.681 165 V HN 0.633 nan 8.190 nan 0.000 0.462 166 E N 1.955 122.102 120.200 -0.088 0.000 2.023 166 E HA -0.194 4.156 4.350 -0.000 0.000 0.196 166 E C 2.507 179.021 176.600 -0.144 0.000 1.003 166 E CA 2.162 58.507 56.400 -0.091 0.000 0.809 166 E CB -0.320 29.343 29.700 -0.061 0.000 0.755 166 E HN 0.874 nan 8.360 nan 0.000 0.449 167 S N 1.030 116.640 115.700 -0.150 0.000 2.382 167 S HA -0.160 4.310 4.470 -0.000 0.000 0.228 167 S C 2.071 176.347 174.600 -0.539 0.000 1.027 167 S CA 0.788 58.776 58.200 -0.353 0.000 0.991 167 S CB -0.353 62.743 63.200 -0.173 0.000 0.823 167 S HN 0.142 nan 8.310 nan 0.000 0.469 168 L N 2.143 123.265 121.223 -0.168 0.000 1.994 168 L HA 0.037 4.377 4.340 -0.000 0.000 0.208 168 L C 2.665 179.443 176.870 -0.154 0.000 1.071 168 L CA 1.719 56.539 54.840 -0.034 0.000 0.745 168 L CB -0.911 41.152 42.059 0.007 0.000 0.892 168 L HN 0.208 nan 8.230 nan 0.000 0.431 169 R N -0.910 119.494 120.500 -0.161 0.000 2.117 169 R HA -0.206 4.134 4.340 -0.000 0.000 0.243 169 R C 2.471 178.648 176.300 -0.206 0.000 1.143 169 R CA 1.697 57.696 56.100 -0.168 0.000 0.968 169 R CB -0.402 29.823 30.300 -0.125 0.000 0.863 169 R HN 0.415 nan 8.270 nan 0.000 0.444 170 R N -0.100 120.243 120.500 -0.261 0.000 2.066 170 R HA -0.154 4.186 4.340 -0.000 0.000 0.232 170 R C 1.909 178.046 176.300 -0.273 0.000 1.131 170 R CA 1.525 57.459 56.100 -0.276 0.000 0.955 170 R CB -0.199 29.896 30.300 -0.342 0.000 0.851 170 R HN 0.180 nan 8.270 nan 0.000 0.432 171 Y N 1.089 121.243 120.300 -0.244 0.000 2.165 171 Y HA -0.225 4.325 4.550 -0.000 0.000 0.286 171 Y C 2.226 177.726 175.900 -0.667 0.000 1.155 171 Y CA 1.163 58.998 58.100 -0.442 0.000 1.164 171 Y CB -0.711 37.432 38.460 -0.528 0.000 0.978 171 Y HN 0.045 nan 8.280 nan 0.000 0.513 172 L N -0.373 120.621 121.223 -0.382 0.000 1.955 172 L HA -0.257 4.083 4.340 -0.000 0.000 0.213 172 L C 2.557 179.207 176.870 -0.366 0.000 1.072 172 L CA 1.993 56.560 54.840 -0.455 0.000 0.755 172 L CB -0.708 41.098 42.059 -0.422 0.000 0.888 172 L HN 0.130 nan 8.230 nan 0.000 0.432 173 E N 0.704 120.751 120.200 -0.256 0.000 2.070 173 E HA -0.268 4.081 4.350 -0.000 0.000 0.197 173 E C 1.886 178.389 176.600 -0.161 0.000 1.004 173 E CA 1.927 58.220 56.400 -0.178 0.000 0.805 173 E CB -0.144 29.476 29.700 -0.133 0.000 0.744 173 E HN 0.294 nan 8.360 nan 0.000 0.451 174 N N -0.811 117.793 118.700 -0.161 0.000 2.149 174 N HA -0.055 4.684 4.740 -0.000 0.000 0.188 174 N C 0.940 176.407 175.510 -0.072 0.000 1.019 174 N CA 1.519 54.524 53.050 -0.074 0.000 0.857 174 N CB -0.174 38.320 38.487 0.011 0.000 0.997 174 N HN 0.269 nan 8.380 nan 0.000 0.426 175 G N 0.053 108.665 108.800 -0.314 0.000 4.222 175 G HA2 0.063 4.023 3.960 -0.000 0.000 0.301 175 G HA3 0.063 4.023 3.960 -0.000 0.000 0.301 175 G C 0.998 175.697 174.900 -0.335 0.000 1.171 175 G CA -0.326 44.554 45.100 -0.367 0.000 0.937 175 G HN 0.305 nan 8.290 nan 0.000 0.557 176 K N 0.366 120.633 120.400 -0.222 0.000 2.044 176 K HA -0.129 4.191 4.320 -0.000 0.000 0.210 176 K C 1.375 177.922 176.600 -0.089 0.000 1.049 176 K CA 1.376 57.562 56.287 -0.168 0.000 0.927 176 K CB -0.137 32.292 32.500 -0.118 0.000 0.713 176 K HN 0.296 nan 8.250 nan 0.000 0.443 177 E N 0.564 120.737 120.200 -0.046 0.000 2.472 177 E HA -0.096 4.254 4.350 -0.000 0.000 0.200 177 E C 1.705 178.310 176.600 0.008 0.000 1.046 177 E CA 1.416 57.812 56.400 -0.006 0.000 0.871 177 E CB 0.132 29.837 29.700 0.009 0.000 0.806 177 E HN 0.689 nan 8.360 nan 0.000 0.533 178 T N -2.273 112.282 114.554 0.001 0.000 3.018 178 T HA 0.113 4.463 4.350 -0.000 0.000 0.246 178 T C 1.824 176.507 174.700 -0.029 0.000 1.026 178 T CA -0.160 61.938 62.100 -0.002 0.000 1.081 178 T CB -0.016 68.893 68.868 0.069 0.000 0.970 178 T HN 0.022 nan 8.240 nan 0.000 0.475 179 L N 0.225 121.429 121.223 -0.032 0.000 2.202 179 L HA 0.296 4.635 4.340 -0.000 0.000 0.205 179 L C 2.260 179.223 176.870 0.154 0.000 1.083 179 L CA 0.792 55.657 54.840 0.043 0.000 0.790 179 L CB -0.217 41.737 42.059 -0.174 0.000 0.942 179 L HN 0.271 nan 8.230 nan 0.000 0.452 180 Q N -0.046 119.787 119.800 0.055 0.000 2.189 180 Q HA 0.150 4.490 4.340 -0.000 0.000 0.221 180 Q C 0.220 176.275 176.000 0.091 0.000 0.848 180 Q CA -0.081 55.787 55.803 0.109 0.000 1.007 180 Q CB 0.732 29.480 28.738 0.017 0.000 1.116 180 Q HN 0.159 nan 8.270 nan 0.000 0.481 181 R N 1.341 121.899 120.500 0.097 0.000 2.664 181 R HA 0.406 4.746 4.340 -0.000 0.000 0.281 181 R C -0.801 175.585 176.300 0.145 0.000 1.383 181 R CA -0.201 55.953 56.100 0.089 0.000 1.563 181 R CB 0.424 30.757 30.300 0.055 0.000 1.131 181 R HN 0.127 nan 8.270 nan 0.000 0.599 182 A N 2.381 125.300 122.820 0.166 0.000 2.498 182 A HA 0.098 4.418 4.320 -0.000 0.000 0.239 182 A C -0.635 177.091 177.584 0.237 0.000 1.068 182 A CA 0.171 52.346 52.037 0.230 0.000 0.766 182 A CB 0.245 19.302 19.000 0.095 0.000 1.003 182 A HN 0.651 nan 8.150 nan 0.000 0.497 183 D N 2.735 123.347 120.400 0.353 0.000 2.217 183 D HA 0.508 5.148 4.640 -0.000 0.000 0.243 183 D C -2.505 174.030 176.300 0.393 0.000 1.054 183 D CA -0.855 53.332 54.000 0.312 0.000 0.838 183 D CB 1.481 42.453 40.800 0.287 0.000 1.162 183 D HN 0.331 nan 8.370 nan 0.000 0.472 184 P HA 0.209 nan 4.420 nan 0.000 0.275 184 P C -2.655 174.754 177.300 0.182 0.000 1.228 184 P CA -1.568 61.685 63.100 0.255 0.000 0.786 184 P CB 0.222 32.015 31.700 0.156 0.000 0.927 185 P HA 0.201 nan 4.420 nan 0.000 0.280 185 P C -0.561 176.777 177.300 0.064 0.000 1.244 185 P CA -0.199 62.917 63.100 0.028 0.000 0.784 185 P CB 0.664 32.129 31.700 -0.391 0.000 0.913 186 K N 1.950 122.432 120.400 0.136 0.000 2.292 186 K HA 0.265 4.585 4.320 -0.000 0.000 0.290 186 K C 0.564 177.258 176.600 0.158 0.000 1.083 186 K CA -0.224 56.141 56.287 0.131 0.000 0.918 186 K CB -0.016 32.567 32.500 0.139 0.000 1.089 186 K HN 0.475 nan 8.250 nan 0.000 0.473 187 T N 0.831 115.452 114.554 0.112 0.000 2.829 187 T HA 0.366 4.716 4.350 -0.000 0.000 0.282 187 T C -0.258 174.541 174.700 0.165 0.000 0.990 187 T CA -0.862 61.290 62.100 0.087 0.000 1.028 187 T CB 1.021 69.890 68.868 0.002 0.000 0.951 187 T HN 0.705 nan 8.240 nan 0.000 0.460 188 H N -0.454 118.679 119.070 0.106 0.000 2.990 188 H HA 0.664 5.220 4.556 -0.000 0.000 0.343 188 H C -2.021 173.404 175.328 0.161 0.000 1.270 188 H CA -1.179 54.929 56.048 0.099 0.000 1.118 188 H CB 1.336 31.131 29.762 0.055 0.000 1.861 188 H HN 0.527 nan 8.280 nan 0.000 0.544 189 V N 2.026 122.101 119.914 0.268 0.000 2.483 189 V HA 0.336 4.456 4.120 -0.000 0.000 0.297 189 V C 0.212 176.553 176.094 0.411 0.000 1.027 189 V CA -0.506 61.940 62.300 0.243 0.000 0.855 189 V CB 1.339 33.282 31.823 0.200 0.000 0.995 189 V HN 1.010 nan 8.190 nan 0.000 0.424 190 T N 0.595 115.325 114.554 0.294 0.000 2.925 190 T HA 0.515 4.865 4.350 -0.000 0.000 0.285 190 T C -0.516 173.997 174.700 -0.313 0.000 1.021 190 T CA -0.630 61.528 62.100 0.097 0.000 1.042 190 T CB 1.809 70.760 68.868 0.139 0.000 1.037 190 T HN 0.653 nan 8.240 nan 0.000 0.481 191 H N 0.916 119.484 119.070 -0.837 0.000 2.459 191 H HA 0.365 4.921 4.556 -0.000 0.000 0.332 191 H C -1.138 173.709 175.328 -0.801 0.000 1.094 191 H CA -0.373 55.093 56.048 -0.970 0.000 1.224 191 H CB 0.713 29.598 29.762 -1.462 0.000 1.449 191 H HN 0.861 nan 8.280 nan 0.000 0.484 192 H N 5.413 124.225 119.070 -0.430 0.000 3.275 192 H HA 0.146 4.702 4.556 -0.000 0.000 0.326 192 H C -1.979 173.224 175.328 -0.210 0.000 1.096 192 H CA -1.420 54.497 56.048 -0.217 0.000 1.579 192 H CB 1.883 31.538 29.762 -0.177 0.000 1.834 192 H HN 0.481 nan 8.280 nan 0.000 0.510 193 P HA -0.043 nan 4.420 nan 0.000 0.213 193 P C 0.786 178.048 177.300 -0.063 0.000 1.169 193 P CA 0.827 63.927 63.100 0.000 0.000 0.885 193 P CB 1.258 32.983 31.700 0.041 0.000 0.779 194 I N -3.060 117.476 120.570 -0.056 0.000 3.669 194 I HA 0.100 4.270 4.170 -0.000 0.000 0.255 194 I C 1.578 177.671 176.117 -0.039 0.000 1.144 194 I CA 0.407 61.685 61.300 -0.037 0.000 1.447 194 I CB -0.119 37.854 38.000 -0.046 0.000 1.622 194 I HN -0.284 nan 8.210 nan 0.000 0.435 195 S N 1.457 117.129 115.700 -0.047 0.000 2.436 195 S HA -0.109 4.361 4.470 -0.000 0.000 0.228 195 S C 1.403 175.882 174.600 -0.203 0.000 1.014 195 S CA 1.317 59.476 58.200 -0.068 0.000 0.950 195 S CB -0.296 62.917 63.200 0.021 0.000 0.784 195 S HN 0.714 nan 8.310 nan 0.000 0.504 196 D N 1.753 121.983 120.400 -0.283 0.000 2.249 196 D HA -0.152 4.487 4.640 -0.000 0.000 0.205 196 D C 0.803 177.060 176.300 -0.071 0.000 0.962 196 D CA 0.519 54.434 54.000 -0.142 0.000 0.860 196 D CB -0.991 39.748 40.800 -0.102 0.000 0.955 196 D HN 0.701 nan 8.370 nan 0.000 0.505 197 H N 0.295 119.368 119.070 0.005 0.000 3.775 197 H HA 0.412 4.968 4.556 -0.000 0.000 0.200 197 H C -0.498 174.826 175.328 -0.007 0.000 1.655 197 H CA 0.023 56.074 56.048 0.005 0.000 1.359 197 H CB -0.644 29.122 29.762 0.007 0.000 1.643 197 H HN 0.034 nan 8.280 nan 0.000 0.706 198 E N 0.910 121.181 120.200 0.118 0.000 3.566 198 E HA 0.018 4.368 4.350 -0.000 0.000 0.329 198 E C -1.215 175.372 176.600 -0.022 0.000 1.136 198 E CA -0.240 56.187 56.400 0.045 0.000 0.896 198 E CB 1.574 31.317 29.700 0.070 0.000 1.144 198 E HN 0.356 nan 8.360 nan 0.000 0.514 199 V N -0.668 119.193 119.914 -0.088 0.000 3.155 199 V HA 0.909 5.029 4.120 -0.000 0.000 0.313 199 V C -0.394 175.577 176.094 -0.205 0.000 1.162 199 V CA -0.450 61.744 62.300 -0.176 0.000 1.048 199 V CB 2.312 33.962 31.823 -0.289 0.000 1.092 199 V HN 0.567 nan 8.190 nan 0.000 0.447 200 T N 3.124 117.531 114.554 -0.244 0.000 2.864 200 T HA 0.618 4.968 4.350 -0.000 0.000 0.299 200 T C -0.281 174.279 174.700 -0.233 0.000 1.011 200 T CA -0.229 61.759 62.100 -0.187 0.000 0.975 200 T CB 0.813 69.614 68.868 -0.111 0.000 0.962 200 T HN 0.670 nan 8.240 nan 0.000 0.448 201 L N 2.577 123.702 121.223 -0.163 0.000 2.468 201 L HA 0.655 4.995 4.340 -0.000 0.000 0.254 201 L C 0.664 177.583 176.870 0.082 0.000 1.171 201 L CA -0.801 54.013 54.840 -0.045 0.000 0.809 201 L CB 0.645 42.828 42.059 0.208 0.000 1.155 201 L HN 0.452 nan 8.230 nan 0.000 0.473 202 R N 0.363 120.911 120.500 0.079 0.000 2.549 202 R HA 0.267 4.607 4.340 -0.000 0.000 0.291 202 R C -1.724 174.515 176.300 -0.103 0.000 1.164 202 R CA -0.492 55.588 56.100 -0.032 0.000 0.973 202 R CB 1.323 31.558 30.300 -0.110 0.000 1.210 202 R HN 0.677 nan 8.270 nan 0.000 0.422 203 c N 6.183 124.595 118.600 -0.313 0.000 2.349 203 c HA 0.446 5.016 4.570 -0.000 0.000 0.348 203 c C -0.563 173.377 174.090 -0.250 0.000 1.223 203 c CA -0.431 55.642 56.329 -0.428 0.000 1.746 203 c CB -0.789 41.173 42.510 -0.913 0.000 2.360 203 c HN 0.815 nan 8.230 nan 0.000 0.533 204 W N 4.599 125.714 121.300 -0.309 0.000 2.390 204 W HA 0.563 5.222 4.660 -0.000 0.000 0.312 204 W C 0.150 176.559 176.519 -0.183 0.000 1.123 204 W CA -0.238 56.956 57.345 -0.252 0.000 1.202 204 W CB 1.100 30.177 29.460 -0.637 0.000 1.251 204 W HN 0.859 nan 8.180 nan 0.000 0.511 205 A N 5.105 128.020 122.820 0.159 0.000 2.318 205 A HA 0.913 5.232 4.320 -0.000 0.000 0.317 205 A C -1.384 176.420 177.584 0.367 0.000 1.159 205 A CA -0.576 51.524 52.037 0.104 0.000 0.799 205 A CB 0.710 19.624 19.000 -0.143 0.000 1.194 205 A HN 0.703 nan 8.150 nan 0.000 0.479 206 L N 1.086 122.543 121.223 0.390 0.000 2.424 206 L HA 0.666 5.005 4.340 -0.000 0.000 0.258 206 L C 0.880 178.007 176.870 0.428 0.000 0.995 206 L CA -0.173 54.933 54.840 0.444 0.000 0.821 206 L CB 2.303 44.578 42.059 0.361 0.000 1.383 206 L HN 1.320 nan 8.230 nan 0.000 0.410 207 G N 2.027 111.013 108.800 0.309 0.000 2.314 207 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.292 207 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.292 207 G C -0.593 174.481 174.900 0.289 0.000 1.059 207 G CA 0.809 46.036 45.100 0.213 0.000 0.982 207 G HN 0.601 nan 8.290 nan 0.000 0.505 208 F N -1.932 118.110 119.950 0.154 0.000 2.631 208 F HA 0.903 5.429 4.527 -0.000 0.000 0.328 208 F C -0.564 175.437 175.800 0.335 0.000 1.067 208 F CA -2.584 55.506 58.000 0.151 0.000 0.969 208 F CB 1.599 40.524 39.000 -0.124 0.000 1.332 208 F HN 0.252 nan 8.300 nan 0.000 0.490 209 Y N 1.922 122.441 120.300 0.365 0.000 2.521 209 Y HA 0.542 5.092 4.550 -0.000 0.000 0.332 209 Y C -2.953 173.199 175.900 0.420 0.000 1.121 209 Y CA -2.093 56.183 58.100 0.293 0.000 1.037 209 Y CB 2.453 41.058 38.460 0.243 0.000 1.330 209 Y HN 0.529 nan 8.280 nan 0.000 0.452 210 P HA 0.216 nan 4.420 nan 0.000 0.297 210 P C -0.116 176.908 177.300 -0.460 0.000 1.303 210 P CA 0.443 62.991 63.100 -0.920 0.000 0.753 210 P CB 0.781 32.011 31.700 -0.783 0.000 1.281 211 A N -1.277 121.033 122.820 -0.849 0.000 2.066 211 A HA -0.083 4.237 4.320 -0.000 0.000 0.218 211 A C 1.113 178.583 177.584 -0.189 0.000 1.157 211 A CA 0.895 52.433 52.037 -0.832 0.000 0.670 211 A CB -1.124 17.173 19.000 -1.171 0.000 0.804 211 A HN 0.582 nan 8.150 nan 0.000 0.453 212 E N 0.187 120.310 120.200 -0.130 0.000 2.493 212 E HA 0.380 4.729 4.350 -0.000 0.000 0.255 212 E C -0.493 176.193 176.600 0.144 0.000 0.999 212 E CA 0.472 56.861 56.400 -0.017 0.000 0.934 212 E CB -0.084 29.574 29.700 -0.069 0.000 0.940 212 E HN 0.432 nan 8.360 nan 0.000 0.473 213 I N 2.893 123.508 120.570 0.076 0.000 2.842 213 I HA 0.302 4.472 4.170 -0.000 0.000 0.296 213 I C -1.563 174.544 176.117 -0.018 0.000 1.538 213 I CA -0.290 61.026 61.300 0.027 0.000 0.994 213 I CB 2.092 40.010 38.000 -0.136 0.000 1.372 213 I HN 0.499 nan 8.210 nan 0.000 0.478 214 T N 6.757 121.292 114.554 -0.032 0.000 2.949 214 T HA 0.553 4.903 4.350 -0.000 0.000 0.300 214 T C -0.946 173.744 174.700 -0.016 0.000 0.988 214 T CA -0.359 61.733 62.100 -0.014 0.000 0.993 214 T CB 1.217 70.093 68.868 0.013 0.000 0.984 214 T HN 0.308 nan 8.240 nan 0.000 0.442 215 L N 4.288 125.501 121.223 -0.017 0.000 2.342 215 L HA 0.737 5.076 4.340 -0.000 0.000 0.276 215 L C -0.295 176.624 176.870 0.081 0.000 0.997 215 L CA -0.560 54.275 54.840 -0.008 0.000 0.838 215 L CB 1.434 43.444 42.059 -0.082 0.000 1.224 215 L HN 0.869 nan 8.230 nan 0.000 0.416 216 T N -0.872 113.792 114.554 0.184 0.000 3.486 216 T HA 0.483 4.833 4.350 -0.000 0.000 0.375 216 T C -1.599 173.314 174.700 0.355 0.000 1.459 216 T CA -0.852 61.418 62.100 0.283 0.000 1.151 216 T CB 1.142 70.098 68.868 0.146 0.000 1.336 216 T HN 0.669 nan 8.240 nan 0.000 0.477 217 W N 2.051 123.384 121.300 0.054 0.000 3.275 217 W HA 0.584 5.244 4.660 -0.000 0.000 0.306 217 W C -1.644 174.939 176.519 0.107 0.000 1.259 217 W CA -1.016 56.385 57.345 0.094 0.000 1.194 217 W CB 0.789 30.341 29.460 0.154 0.000 1.375 217 W HN 0.844 nan 8.180 nan 0.000 0.564 218 Q N 1.243 121.075 119.800 0.053 0.000 2.448 218 Q HA 0.518 4.857 4.340 -0.000 0.000 0.192 218 Q C 0.986 176.880 176.000 -0.176 0.000 1.001 218 Q CA -0.578 55.188 55.803 -0.062 0.000 1.018 218 Q CB 2.360 31.092 28.738 -0.010 0.000 1.290 218 Q HN 0.645 nan 8.270 nan 0.000 0.517 219 R N -0.892 119.460 120.500 -0.247 0.000 3.007 219 R HA 0.206 4.546 4.340 -0.000 0.000 0.162 219 R C 0.712 176.862 176.300 -0.250 0.000 1.083 219 R CA 0.038 55.863 56.100 -0.458 0.000 1.093 219 R CB -0.208 29.575 30.300 -0.862 0.000 1.305 219 R HN 0.315 nan 8.270 nan 0.000 0.511 220 D N 0.470 120.757 120.400 -0.190 0.000 2.201 220 D HA 0.223 4.862 4.640 -0.000 0.000 0.209 220 D C 0.824 177.083 176.300 -0.068 0.000 0.961 220 D CA 1.591 55.524 54.000 -0.112 0.000 0.861 220 D CB 0.522 41.263 40.800 -0.099 0.000 0.997 220 D HN 0.429 nan 8.370 nan 0.000 0.486 221 G N -0.912 107.844 108.800 -0.074 0.000 2.772 221 G HA2 0.335 4.295 3.960 -0.000 0.000 0.284 221 G HA3 0.335 4.295 3.960 -0.000 0.000 0.284 221 G C -0.041 174.813 174.900 -0.078 0.000 1.217 221 G CA -0.317 44.726 45.100 -0.095 0.000 0.831 221 G HN -0.052 nan 8.290 nan 0.000 0.523 222 E N -1.237 118.917 120.200 -0.076 0.000 2.192 222 E HA 0.171 4.521 4.350 -0.000 0.000 0.196 222 E C 1.074 177.628 176.600 -0.077 0.000 0.922 222 E CA 0.452 56.810 56.400 -0.070 0.000 0.924 222 E CB 0.507 30.178 29.700 -0.048 0.000 0.911 222 E HN 0.374 nan 8.360 nan 0.000 0.478 223 D N -0.273 120.090 120.400 -0.061 0.000 2.733 223 D HA -0.053 4.587 4.640 -0.000 0.000 0.262 223 D C 1.793 178.073 176.300 -0.034 0.000 1.497 223 D CA 0.803 54.768 54.000 -0.059 0.000 1.101 223 D CB 0.114 40.865 40.800 -0.081 0.000 1.014 223 D HN 0.041 nan 8.370 nan 0.000 0.319 224 Q N -1.060 118.727 119.800 -0.022 0.000 2.302 224 Q HA 0.078 4.417 4.340 -0.000 0.000 0.202 224 Q C 0.585 176.576 176.000 -0.015 0.000 0.936 224 Q CA 0.956 56.740 55.803 -0.031 0.000 0.886 224 Q CB 0.237 28.951 28.738 -0.041 0.000 0.986 224 Q HN 0.101 nan 8.270 nan 0.000 0.487 225 T N 0.033 114.583 114.554 -0.006 0.000 3.215 225 T HA 0.274 4.623 4.350 -0.000 0.000 0.271 225 T C 0.434 175.141 174.700 0.012 0.000 1.012 225 T CA -0.203 61.899 62.100 0.003 0.000 0.899 225 T CB 0.490 69.357 68.868 -0.002 0.000 1.089 225 T HN 0.283 nan 8.240 nan 0.000 0.552 226 Q N -0.796 119.011 119.800 0.012 0.000 1.457 226 Q HA -0.013 4.327 4.340 -0.000 0.000 0.152 226 Q C 0.401 176.407 176.000 0.010 0.000 0.657 226 Q CA 0.060 55.868 55.803 0.008 0.000 0.669 226 Q CB 0.381 29.120 28.738 0.002 0.000 1.155 226 Q HN 0.163 nan 8.270 nan 0.000 0.353 227 D N 0.413 120.819 120.400 0.010 0.000 2.087 227 D HA -0.130 4.510 4.640 -0.000 0.000 0.192 227 D C 1.587 177.902 176.300 0.025 0.000 0.993 227 D CA 2.188 56.193 54.000 0.010 0.000 0.828 227 D CB 0.053 40.850 40.800 -0.005 0.000 0.968 227 D HN 0.092 nan 8.370 nan 0.000 0.448 228 T N -0.841 113.740 114.554 0.045 0.000 3.115 228 T HA 0.037 4.386 4.350 -0.000 0.000 0.235 228 T C 0.502 175.273 174.700 0.118 0.000 0.999 228 T CA 0.084 62.225 62.100 0.069 0.000 1.276 228 T CB 0.321 69.233 68.868 0.073 0.000 0.967 228 T HN -0.012 nan 8.240 nan 0.000 0.420 229 E N 1.151 121.454 120.200 0.172 0.000 2.155 229 E HA 0.403 4.753 4.350 -0.000 0.000 0.264 229 E C -1.409 175.272 176.600 0.134 0.000 0.886 229 E CA -0.374 56.114 56.400 0.147 0.000 0.752 229 E CB 1.141 30.953 29.700 0.186 0.000 1.133 229 E HN 0.124 nan 8.360 nan 0.000 0.414 230 L N 4.169 125.399 121.223 0.011 0.000 2.439 230 L HA 0.413 4.753 4.340 -0.000 0.000 0.261 230 L C -0.633 176.046 176.870 -0.320 0.000 1.153 230 L CA -0.143 54.630 54.840 -0.112 0.000 0.808 230 L CB 1.566 43.579 42.059 -0.076 0.000 1.126 230 L HN 0.415 nan 8.230 nan 0.000 0.460 231 V N 2.640 122.226 119.914 -0.547 0.000 3.007 231 V HA 0.335 4.455 4.120 -0.000 0.000 0.311 231 V C -0.452 175.385 176.094 -0.428 0.000 1.120 231 V CA -0.765 61.140 62.300 -0.658 0.000 0.980 231 V CB 2.126 33.138 31.823 -1.352 0.000 1.033 231 V HN 0.811 nan 8.190 nan 0.000 0.429 232 E N 1.942 121.963 120.200 -0.298 0.000 2.529 232 E HA 0.037 4.386 4.350 -0.000 0.000 0.259 232 E C -0.359 176.145 176.600 -0.161 0.000 0.966 232 E CA 0.195 56.486 56.400 -0.181 0.000 0.937 232 E CB 0.563 30.188 29.700 -0.126 0.000 0.923 232 E HN 0.743 nan 8.360 nan 0.000 0.468 233 T N 5.696 120.197 114.554 -0.088 0.000 2.754 233 T HA 0.035 4.385 4.350 -0.000 0.000 0.282 233 T C 0.328 175.061 174.700 0.055 0.000 0.923 233 T CA 0.089 62.184 62.100 -0.007 0.000 1.164 233 T CB -0.198 68.683 68.868 0.022 0.000 0.873 233 T HN 0.349 nan 8.240 nan 0.000 0.537 234 R N 3.784 124.313 120.500 0.050 0.000 2.540 234 R HA 0.565 4.905 4.340 -0.000 0.000 0.287 234 R C -3.068 173.247 176.300 0.026 0.000 0.980 234 R CA -2.451 53.671 56.100 0.037 0.000 0.966 234 R CB 0.796 31.090 30.300 -0.011 0.000 1.106 234 R HN 0.210 nan 8.270 nan 0.000 0.480 235 P HA 0.120 nan 4.420 nan 0.000 0.286 235 P C -0.075 177.038 177.300 -0.312 0.000 1.269 235 P CA -0.239 62.571 63.100 -0.484 0.000 0.787 235 P CB 1.730 33.170 31.700 -0.434 0.000 0.920 236 A N 3.608 126.217 122.820 -0.352 0.000 1.930 236 A HA 0.187 4.507 4.320 -0.000 0.000 0.217 236 A C 1.713 179.214 177.584 -0.138 0.000 1.175 236 A CA 2.009 53.949 52.037 -0.162 0.000 0.627 236 A CB -1.321 17.608 19.000 -0.118 0.000 0.815 236 A HN 0.682 nan 8.150 nan 0.000 0.443 237 G N -0.490 108.191 108.800 -0.199 0.000 2.352 237 G HA2 -0.214 3.745 3.960 -0.000 0.000 0.204 237 G HA3 -0.214 3.745 3.960 -0.000 0.000 0.204 237 G C 0.256 175.090 174.900 -0.109 0.000 1.004 237 G CA 0.598 45.619 45.100 -0.131 0.000 0.648 237 G HN 0.798 nan 8.290 nan 0.000 0.491 238 D N 0.395 120.732 120.400 -0.105 0.000 2.706 238 D HA 0.321 4.960 4.640 -0.000 0.000 0.236 238 D C 1.010 177.270 176.300 -0.068 0.000 1.231 238 D CA -0.178 53.782 54.000 -0.067 0.000 0.828 238 D CB -0.121 40.657 40.800 -0.038 0.000 1.015 238 D HN 0.586 nan 8.370 nan 0.000 0.484 239 R N -0.549 119.889 120.500 -0.103 0.000 3.758 239 R HA -0.201 4.139 4.340 -0.000 0.000 0.299 239 R C -0.727 175.587 176.300 0.025 0.000 1.182 239 R CA 1.321 57.395 56.100 -0.043 0.000 0.809 239 R CB -2.229 28.075 30.300 0.006 0.000 1.249 239 R HN 0.568 nan 8.270 nan 0.000 0.497 240 T N -3.406 111.071 114.554 -0.129 0.000 2.910 240 T HA 0.800 5.150 4.350 -0.000 0.000 0.287 240 T C -0.225 174.233 174.700 -0.405 0.000 1.050 240 T CA -0.863 61.212 62.100 -0.042 0.000 1.011 240 T CB 1.817 70.689 68.868 0.007 0.000 1.195 240 T HN 0.100 nan 8.240 nan 0.000 0.540 241 F N -0.338 119.327 119.950 -0.475 0.000 2.664 241 F HA 0.683 5.209 4.527 -0.000 0.000 0.329 241 F C 0.212 175.712 175.800 -0.501 0.000 1.090 241 F CA -0.894 56.756 58.000 -0.583 0.000 0.978 241 F CB 2.392 40.909 39.000 -0.804 0.000 1.378 241 F HN 0.629 nan 8.300 nan 0.000 0.495 242 Q N 0.686 120.517 119.800 0.051 0.000 2.495 242 Q HA 0.686 5.025 4.340 -0.000 0.000 0.287 242 Q C -1.554 174.605 176.000 0.265 0.000 1.078 242 Q CA -1.320 54.654 55.803 0.285 0.000 0.793 242 Q CB 3.907 32.780 28.738 0.225 0.000 1.459 242 Q HN 0.538 nan 8.270 nan 0.000 0.422 243 K N 1.051 121.575 120.400 0.207 0.000 2.639 243 K HA 0.426 4.746 4.320 -0.000 0.000 0.279 243 K C -2.170 174.358 176.600 -0.121 0.000 0.976 243 K CA -0.604 55.649 56.287 -0.056 0.000 0.861 243 K CB 1.678 34.190 32.500 0.019 0.000 1.436 243 K HN 0.740 nan 8.250 nan 0.000 0.400 244 W N 1.358 122.489 121.300 -0.281 0.000 3.425 244 W HA 0.702 5.361 4.660 -0.001 0.000 0.318 244 W C -1.136 175.237 176.519 -0.244 0.000 1.201 244 W CA -1.001 56.113 57.345 -0.385 0.000 1.212 244 W CB 0.544 29.561 29.460 -0.739 0.000 1.355 244 W HN 0.693 nan 8.180 nan 0.000 0.515 245 A N 1.995 124.870 122.820 0.091 0.000 2.332 245 A HA 0.668 4.988 4.320 -0.000 0.000 0.258 245 A C 0.667 178.463 177.584 0.352 0.000 1.087 245 A CA 0.509 52.680 52.037 0.224 0.000 0.802 245 A CB 0.627 19.755 19.000 0.214 0.000 1.042 245 A HN 1.072 nan 8.150 nan 0.000 0.489 246 A N 0.583 123.659 122.820 0.428 0.000 3.534 246 A HA 0.472 4.792 4.320 -0.000 0.000 0.160 246 A C 1.027 178.937 177.584 0.543 0.000 1.460 246 A CA 1.283 53.508 52.037 0.312 0.000 0.851 246 A CB -1.176 17.949 19.000 0.208 0.000 1.068 246 A HN 2.165 nan 8.150 nan 0.000 0.487 247 V N -3.941 116.245 119.914 0.453 0.000 3.184 247 V HA 0.756 4.876 4.120 -0.000 0.000 0.308 247 V C -0.411 175.643 176.094 -0.066 0.000 1.243 247 V CA -0.801 61.560 62.300 0.100 0.000 1.058 247 V CB 1.287 33.039 31.823 -0.117 0.000 1.183 247 V HN 0.504 nan 8.190 nan 0.000 0.471 248 V N 2.276 122.119 119.914 -0.119 0.000 2.350 248 V HA 0.668 4.787 4.120 -0.000 0.000 0.276 248 V C 0.042 175.990 176.094 -0.244 0.000 1.028 248 V CA 0.198 62.406 62.300 -0.153 0.000 0.860 248 V CB 0.784 32.556 31.823 -0.086 0.000 0.990 248 V HN 1.100 nan 8.190 nan 0.000 0.453 249 V N 3.804 123.529 119.914 -0.315 0.000 3.040 249 V HA 0.787 4.907 4.120 -0.000 0.000 0.312 249 V C -2.924 173.060 176.094 -0.184 0.000 1.115 249 V CA -2.966 59.107 62.300 -0.378 0.000 0.998 249 V CB 2.335 33.607 31.823 -0.918 0.000 1.042 249 V HN 0.586 nan 8.190 nan 0.000 0.433 250 P HA 0.238 nan 4.420 nan 0.000 0.269 250 P C -0.156 177.155 177.300 0.018 0.000 1.215 250 P CA 0.183 63.281 63.100 -0.003 0.000 0.780 250 P CB 0.480 32.200 31.700 0.035 0.000 0.898 251 S N 0.902 116.630 115.700 0.046 0.000 2.565 251 S HA 0.462 4.932 4.470 -0.000 0.000 0.274 251 S C 1.172 175.828 174.600 0.094 0.000 1.309 251 S CA 0.199 58.440 58.200 0.068 0.000 1.043 251 S CB -0.100 63.145 63.200 0.075 0.000 0.939 251 S HN 0.961 nan 8.310 nan 0.000 0.504 252 G N 1.692 110.563 108.800 0.119 0.000 2.153 252 G HA2 -0.253 3.706 3.960 -0.000 0.000 0.252 252 G HA3 -0.253 3.706 3.960 -0.000 0.000 0.252 252 G C 0.685 175.658 174.900 0.122 0.000 0.994 252 G CA 0.472 45.644 45.100 0.120 0.000 0.698 252 G HN 0.692 nan 8.290 nan 0.000 0.521 253 E N -0.328 119.956 120.200 0.141 0.000 1.998 253 E HA -0.033 4.316 4.350 -0.000 0.000 0.196 253 E C 1.928 178.622 176.600 0.156 0.000 1.003 253 E CA 1.699 58.194 56.400 0.158 0.000 0.829 253 E CB 0.037 29.880 29.700 0.238 0.000 0.777 253 E HN 0.755 nan 8.360 nan 0.000 0.460 254 E N -1.896 118.426 120.200 0.202 0.000 2.330 254 E HA -0.009 4.341 4.350 -0.000 0.000 0.204 254 E C 1.077 177.884 176.600 0.345 0.000 1.024 254 E CA -0.106 56.468 56.400 0.290 0.000 1.545 254 E CB 0.147 30.005 29.700 0.264 0.000 3.224 254 E HN -0.079 nan 8.360 nan 0.000 1.075 255 Q N 1.102 121.060 119.800 0.263 0.000 2.547 255 Q HA -0.016 4.324 4.340 -0.000 0.000 0.217 255 Q C 1.311 177.404 176.000 0.155 0.000 0.978 255 Q CA 0.564 56.505 55.803 0.229 0.000 0.962 255 Q CB -0.069 28.765 28.738 0.159 0.000 0.990 255 Q HN 0.289 nan 8.270 nan 0.000 0.538 256 R N -0.593 119.970 120.500 0.105 0.000 2.075 256 R HA -0.082 4.258 4.340 -0.000 0.000 0.232 256 R C 0.141 176.341 176.300 -0.167 0.000 1.126 256 R CA 0.763 56.794 56.100 -0.115 0.000 0.963 256 R CB 0.009 30.093 30.300 -0.361 0.000 0.858 256 R HN 0.190 nan 8.270 nan 0.000 0.435 257 Y N 1.077 121.390 120.300 0.021 0.000 2.393 257 Y HA 0.106 4.656 4.550 -0.000 0.000 0.338 257 Y C 0.598 176.603 175.900 0.176 0.000 1.029 257 Y CA -0.321 57.733 58.100 -0.078 0.000 1.239 257 Y CB 1.146 39.406 38.460 -0.333 0.000 1.170 257 Y HN -0.067 nan 8.280 nan 0.000 0.515 258 T N 1.182 115.951 114.554 0.357 0.000 2.824 258 T HA 0.516 4.866 4.350 -0.000 0.000 0.282 258 T C -0.529 174.669 174.700 0.830 0.000 0.993 258 T CA -0.785 61.627 62.100 0.520 0.000 0.967 258 T CB 1.013 70.080 68.868 0.331 0.000 0.960 258 T HN 0.753 nan 8.240 nan 0.000 0.441 259 c N 3.356 122.364 118.600 0.681 0.000 2.325 259 c HA 0.767 5.337 4.570 -0.000 0.000 0.370 259 c C -0.831 173.377 174.090 0.196 0.000 1.217 259 c CA -0.016 56.561 56.329 0.414 0.000 2.254 259 c CB 0.305 42.654 42.510 -0.268 0.000 2.282 259 c HN 1.071 nan 8.230 nan 0.000 0.564 260 H N 1.419 120.525 119.070 0.061 0.000 3.212 260 H HA 0.327 4.883 4.556 -0.000 0.000 0.306 260 H C -1.392 173.947 175.328 0.018 0.000 1.198 260 H CA -0.022 56.072 56.048 0.077 0.000 1.532 260 H CB 1.189 31.044 29.762 0.156 0.000 2.133 260 H HN 0.535 nan 8.280 nan 0.000 0.395 261 V N 3.113 123.052 119.914 0.042 0.000 2.939 261 V HA 0.161 4.280 4.120 -0.000 0.000 0.320 261 V C 0.097 176.172 176.094 -0.032 0.000 1.101 261 V CA -0.713 61.562 62.300 -0.043 0.000 1.345 261 V CB 0.910 32.675 31.823 -0.096 0.000 1.079 261 V HN 0.534 nan 8.190 nan 0.000 0.549 262 Q N 1.804 121.608 119.800 0.008 0.000 2.293 262 Q HA 0.552 4.892 4.340 -0.000 0.000 0.263 262 Q C -0.456 175.575 176.000 0.051 0.000 1.002 262 Q CA 0.354 56.173 55.803 0.027 0.000 0.910 262 Q CB 0.979 29.739 28.738 0.037 0.000 1.185 262 Q HN 0.714 nan 8.270 nan 0.000 0.401 263 H N 0.432 119.454 119.070 -0.079 0.000 2.961 263 H HA 0.101 4.656 4.556 -0.000 0.000 0.371 263 H C -0.058 175.248 175.328 -0.037 0.000 1.190 263 H CA -0.738 55.262 56.048 -0.080 0.000 1.138 263 H CB 1.362 31.050 29.762 -0.125 0.000 1.816 263 H HN 0.687 nan 8.280 nan 0.000 0.551 264 E N 1.353 121.211 120.200 -0.570 0.000 2.371 264 E HA 0.022 4.372 4.350 -0.000 0.000 0.194 264 E C 1.378 177.793 176.600 -0.309 0.000 1.012 264 E CA 0.644 56.822 56.400 -0.371 0.000 0.860 264 E CB 0.217 29.726 29.700 -0.319 0.000 0.811 264 E HN 0.699 nan 8.360 nan 0.000 0.502 265 G N 2.428 110.966 108.800 -0.437 0.000 2.433 265 G HA2 -0.124 3.836 3.960 -0.000 0.000 0.216 265 G HA3 -0.124 3.836 3.960 -0.000 0.000 0.216 265 G C 0.948 175.876 174.900 0.046 0.000 1.186 265 G CA 0.225 45.318 45.100 -0.011 0.000 0.779 265 G HN 0.099 nan 8.290 nan 0.000 0.543 266 L N 2.301 123.570 121.223 0.076 0.000 2.453 266 L HA 0.217 4.557 4.340 -0.000 0.000 0.272 266 L C -1.833 175.045 176.870 0.014 0.000 1.182 266 L CA -1.367 53.505 54.840 0.053 0.000 0.858 266 L CB 0.789 42.882 42.059 0.056 0.000 1.120 266 L HN 0.122 nan 8.230 nan 0.000 0.474 267 P HA 0.274 nan 4.420 nan 0.000 0.283 267 P C -0.569 176.736 177.300 0.008 0.000 1.412 267 P CA -0.383 62.721 63.100 0.007 0.000 0.912 267 P CB 1.721 33.425 31.700 0.008 0.000 1.132 268 K N 1.995 122.397 120.400 0.003 0.000 2.797 268 K HA 0.271 4.591 4.320 -0.000 0.000 0.234 268 K C -1.672 174.928 176.600 0.000 0.000 1.805 268 K CA 0.252 56.538 56.287 -0.002 0.000 1.052 268 K CB -0.987 31.505 32.500 -0.014 0.000 2.129 268 K HN 0.420 nan 8.250 nan 0.000 0.412 269 P HA 0.286 nan 4.420 nan 0.000 0.281 269 P C 0.054 177.314 177.300 -0.066 0.000 1.249 269 P CA -0.462 62.628 63.100 -0.017 0.000 0.810 269 P CB 0.813 32.516 31.700 0.005 0.000 1.008 270 L N 1.066 122.242 121.223 -0.079 0.000 2.474 270 L HA 0.212 4.551 4.340 -0.000 0.000 0.259 270 L C 0.679 177.418 176.870 -0.218 0.000 1.232 270 L CA 0.941 55.718 54.840 -0.105 0.000 0.821 270 L CB -0.089 41.929 42.059 -0.068 0.000 1.108 270 L HN 0.541 nan 8.230 nan 0.000 0.495 271 T N 2.407 116.861 114.554 -0.165 0.000 2.949 271 T HA 0.549 4.899 4.350 -0.000 0.000 0.300 271 T C -0.463 174.217 174.700 -0.033 0.000 0.988 271 T CA -0.358 61.637 62.100 -0.175 0.000 0.993 271 T CB 1.362 70.139 68.868 -0.152 0.000 0.984 271 T HN 0.142 nan 8.240 nan 0.000 0.442 272 L N 2.811 124.043 121.223 0.015 0.000 2.303 272 L HA 0.779 5.118 4.340 -0.000 0.000 0.266 272 L C 0.298 177.269 176.870 0.168 0.000 1.011 272 L CA -0.669 54.209 54.840 0.064 0.000 0.818 272 L CB 1.774 43.846 42.059 0.021 0.000 1.326 272 L HN 0.466 nan 8.230 nan 0.000 0.435 273 R N -0.645 119.969 120.500 0.189 0.000 2.781 273 R HA 0.259 4.599 4.340 -0.000 0.000 0.269 273 R C -1.572 174.931 176.300 0.338 0.000 1.025 273 R CA -0.815 55.466 56.100 0.302 0.000 0.914 273 R CB 1.635 32.080 30.300 0.243 0.000 1.236 273 R HN 0.699 nan 8.270 nan 0.000 0.465 274 W N 1.960 123.388 121.300 0.213 0.000 2.223 274 W HA -0.063 4.597 4.660 -0.001 0.000 0.334 274 W C 0.256 176.847 176.519 0.120 0.000 1.334 274 W CA 0.487 57.938 57.345 0.177 0.000 1.246 274 W CB 1.023 30.621 29.460 0.229 0.000 1.184 274 W HN 0.747 nan 8.180 nan 0.000 0.563 275 E N 4.340 124.125 120.200 -0.691 0.000 2.038 275 E HA 0.076 4.426 4.350 -0.000 0.000 0.190 275 E C -1.213 174.985 176.600 -0.669 0.000 0.967 275 E CA 0.620 56.680 56.400 -0.567 0.000 0.816 275 E CB -0.759 28.706 29.700 -0.391 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 62.181 63.100 -1.531 0.000 0.800 276 P CB 0.000 31.172 31.700 -0.880 0.000 0.726