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 1syv_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 3.971 3.960 0.019 0.000 0.244 1 G C 0.000 174.708 174.900 -0.320 0.000 0.946 1 G CA 0.000 44.999 45.100 -0.168 0.000 0.502 2 S N 0.703 116.189 115.700 -0.357 0.000 2.610 2 S HA 0.758 5.240 4.470 0.019 0.000 0.273 2 S C -0.765 173.481 174.600 -0.590 0.000 1.274 2 S CA -0.399 57.611 58.200 -0.317 0.000 1.023 2 S CB 0.765 63.873 63.200 -0.154 0.000 0.962 2 S HN 0.517 nan 8.310 nan 0.000 0.523 3 H N 0.048 119.119 119.070 0.001 0.000 2.985 3 H HA 0.637 5.205 4.556 0.020 0.000 0.360 3 H C -0.691 174.651 175.328 0.024 0.000 1.221 3 H CA -0.675 55.379 56.048 0.010 0.000 1.121 3 H CB 1.877 31.637 29.762 -0.004 0.000 1.854 3 H HN 0.706 nan 8.280 nan 0.000 0.551 4 S N 0.818 116.626 115.700 0.181 0.000 2.564 4 S HA 0.648 5.130 4.470 0.019 0.000 0.274 4 S C -0.744 173.934 174.600 0.130 0.000 1.124 4 S CA -0.948 57.326 58.200 0.123 0.000 0.869 4 S CB 2.777 66.022 63.200 0.075 0.000 1.105 4 S HN 0.603 nan 8.310 nan 0.000 0.472 5 M N 2.199 121.861 119.600 0.104 0.000 2.327 5 M HA 0.640 5.132 4.480 0.019 0.000 0.298 5 M C -1.673 174.628 176.300 0.001 0.000 1.065 5 M CA -0.354 55.013 55.300 0.112 0.000 0.916 5 M CB 1.610 34.296 32.600 0.143 0.000 1.630 5 M HN 0.807 nan 8.290 nan 0.000 0.442 6 R N 3.407 123.868 120.500 -0.065 0.000 2.651 6 R HA 0.449 4.800 4.340 0.019 0.000 0.278 6 R C -2.167 173.866 176.300 -0.444 0.000 1.010 6 R CA -0.612 55.303 56.100 -0.309 0.000 0.896 6 R CB 2.088 32.176 30.300 -0.352 0.000 1.211 6 R HN 0.712 nan 8.270 nan 0.000 0.456 7 Y N 1.414 121.411 120.300 -0.504 0.000 2.364 7 Y HA 0.493 5.053 4.550 0.018 0.000 0.340 7 Y C -0.361 175.302 175.900 -0.397 0.000 0.975 7 Y CA -0.609 57.323 58.100 -0.280 0.000 1.089 7 Y CB 1.515 39.742 38.460 -0.389 0.000 1.192 7 Y HN 0.362 nan 8.280 nan 0.000 0.454 8 F N 3.255 123.340 119.950 0.224 0.000 2.449 8 F HA 0.457 4.995 4.527 0.018 0.000 0.342 8 F C -0.990 174.987 175.800 0.295 0.000 1.127 8 F CA -1.240 56.863 58.000 0.172 0.000 0.975 8 F CB 0.873 39.950 39.000 0.129 0.000 1.146 8 F HN 0.283 nan 8.300 nan 0.000 0.444 9 Y N 0.988 121.369 120.300 0.134 0.000 2.387 9 Y HA 0.622 5.183 4.550 0.019 0.000 0.336 9 Y C 0.152 176.022 175.900 -0.050 0.000 1.067 9 Y CA -1.915 56.134 58.100 -0.085 0.000 1.114 9 Y CB 2.102 40.497 38.460 -0.108 0.000 1.208 9 Y HN 0.397 nan 8.280 nan 0.000 0.458 10 T N 2.336 116.873 114.554 -0.028 0.000 2.949 10 T HA 0.708 5.070 4.350 0.019 0.000 0.300 10 T C -0.829 173.889 174.700 0.030 0.000 0.988 10 T CA -0.687 61.440 62.100 0.045 0.000 0.993 10 T CB 1.098 69.984 68.868 0.030 0.000 0.984 10 T HN 0.676 nan 8.240 nan 0.000 0.442 11 A N 4.470 127.411 122.820 0.202 0.000 2.304 11 A HA 0.841 5.173 4.320 0.019 0.000 0.314 11 A C -0.433 177.289 177.584 0.230 0.000 1.187 11 A CA -0.780 51.442 52.037 0.309 0.000 0.810 11 A CB 0.464 19.765 19.000 0.502 0.000 1.183 11 A HN 0.831 nan 8.150 nan 0.000 0.487 12 M N 2.986 122.691 119.600 0.176 0.000 2.134 12 M HA 0.332 4.824 4.480 0.019 0.000 0.310 12 M C 0.280 176.651 176.300 0.119 0.000 0.966 12 M CA -0.407 54.968 55.300 0.126 0.000 0.922 12 M CB 2.114 34.758 32.600 0.074 0.000 1.537 12 M HN 0.736 nan 8.290 nan 0.000 0.424 13 S N 3.005 118.779 115.700 0.123 0.000 2.617 13 S HA 0.694 5.176 4.470 0.019 0.000 0.269 13 S C -0.078 174.558 174.600 0.060 0.000 1.292 13 S CA -0.809 57.456 58.200 0.108 0.000 1.010 13 S CB 0.765 64.052 63.200 0.147 0.000 0.944 13 S HN 0.874 nan 8.310 nan 0.000 0.536 14 R N -0.464 120.066 120.500 0.051 0.000 2.837 14 R HA 0.344 4.695 4.340 0.019 0.000 0.245 14 R C -3.456 172.860 176.300 0.027 0.000 1.712 14 R CA -1.501 54.614 56.100 0.026 0.000 1.539 14 R CB -0.251 30.062 30.300 0.023 0.000 1.490 14 R HN 0.341 nan 8.270 nan 0.000 0.667 15 P HA -0.009 nan 4.420 nan 0.000 0.260 15 P C 0.967 178.279 177.300 0.019 0.000 1.172 15 P CA 1.884 65.002 63.100 0.030 0.000 0.760 15 P CB 0.793 32.513 31.700 0.033 0.000 0.773 16 G N 3.273 112.085 108.800 0.020 0.000 2.199 16 G HA2 -0.293 3.679 3.960 0.019 0.000 0.254 16 G HA3 -0.293 3.679 3.960 0.019 0.000 0.254 16 G C 0.513 175.421 174.900 0.013 0.000 0.982 16 G CA -0.281 44.827 45.100 0.014 0.000 0.632 16 G HN 0.579 nan 8.290 nan 0.000 0.529 17 R N 0.172 120.681 120.500 0.015 0.000 2.834 17 R HA 0.509 4.861 4.340 0.019 0.000 0.362 17 R C 0.996 177.308 176.300 0.019 0.000 1.147 17 R CA 0.281 56.389 56.100 0.013 0.000 1.125 17 R CB 0.601 30.907 30.300 0.010 0.000 1.361 17 R HN 1.484 nan 8.270 nan 0.000 0.598 18 G N 1.008 109.821 108.800 0.021 0.000 2.660 18 G HA2 -0.219 3.752 3.960 0.019 0.000 0.215 18 G HA3 -0.219 3.752 3.960 0.019 0.000 0.215 18 G C -0.631 174.290 174.900 0.035 0.000 1.345 18 G CA -0.836 44.279 45.100 0.025 0.000 0.877 18 G HN 0.184 nan 8.290 nan 0.000 0.549 19 E N 0.851 121.075 120.200 0.041 0.000 2.345 19 E HA 0.431 4.792 4.350 0.019 0.000 0.259 19 E C -2.006 174.637 176.600 0.071 0.000 1.117 19 E CA -1.375 55.057 56.400 0.053 0.000 0.913 19 E CB 0.232 29.963 29.700 0.052 0.000 1.057 19 E HN 0.260 nan 8.360 nan 0.000 0.432 20 P HA 0.006 nan 4.420 nan 0.000 0.265 20 P C -0.198 177.189 177.300 0.144 0.000 1.193 20 P CA 0.378 63.550 63.100 0.119 0.000 0.765 20 P CB 0.413 32.200 31.700 0.146 0.000 0.823 21 R N 3.269 123.850 120.500 0.135 0.000 2.390 21 R HA 0.397 4.749 4.340 0.019 0.000 0.291 21 R C -1.124 175.309 176.300 0.222 0.000 1.070 21 R CA -0.340 55.845 56.100 0.141 0.000 1.014 21 R CB 0.129 30.475 30.300 0.075 0.000 1.007 21 R HN 0.351 nan 8.270 nan 0.000 0.466 22 F N 5.976 125.977 119.950 0.085 0.000 2.477 22 F HA 0.507 5.045 4.527 0.018 0.000 0.335 22 F C -1.212 174.664 175.800 0.127 0.000 1.130 22 F CA -0.791 57.261 58.000 0.087 0.000 0.948 22 F CB 0.930 39.984 39.000 0.089 0.000 1.154 22 F HN 0.347 nan 8.300 nan 0.000 0.439 23 I N 4.671 124.870 120.570 -0.618 0.000 2.569 23 I HA 0.495 4.676 4.170 0.019 0.000 0.296 23 I C -0.691 175.066 176.117 -0.600 0.000 1.028 23 I CA -0.528 60.528 61.300 -0.406 0.000 1.082 23 I CB 2.593 40.491 38.000 -0.171 0.000 1.264 23 I HN 0.502 nan 8.210 nan 0.000 0.429 24 T N 4.797 119.205 114.554 -0.244 0.000 2.916 24 T HA 0.610 4.971 4.350 0.019 0.000 0.298 24 T C -0.869 173.894 174.700 0.106 0.000 1.031 24 T CA -0.562 61.498 62.100 -0.068 0.000 0.993 24 T CB 2.005 70.830 68.868 -0.071 0.000 1.045 24 T HN 0.411 nan 8.240 nan 0.000 0.454 25 V N 0.109 120.151 119.914 0.213 0.000 2.789 25 V HA 1.052 5.183 4.120 0.019 0.000 0.311 25 V C -0.048 176.175 176.094 0.216 0.000 1.073 25 V CA -0.892 61.485 62.300 0.128 0.000 0.921 25 V CB 1.807 33.687 31.823 0.095 0.000 1.009 25 V HN 1.017 nan 8.190 nan 0.000 0.426 26 G N 2.183 110.896 108.800 -0.145 0.000 2.513 26 G HA2 0.720 4.691 3.960 0.019 0.000 0.317 26 G HA3 0.720 4.691 3.960 0.019 0.000 0.317 26 G C -1.913 172.779 174.900 -0.346 0.000 1.277 26 G CA -0.641 44.220 45.100 -0.398 0.000 0.955 26 G HN 0.659 nan 8.290 nan 0.000 0.484 27 Y N 0.219 120.611 120.300 0.154 0.000 2.536 27 Y HA 0.581 5.143 4.550 0.020 0.000 0.347 27 Y C -0.161 176.027 175.900 0.480 0.000 1.000 27 Y CA -0.875 57.483 58.100 0.430 0.000 1.051 27 Y CB 2.958 41.616 38.460 0.331 0.000 1.259 27 Y HN 0.366 nan 8.280 nan 0.000 0.468 28 V N 3.711 123.989 119.914 0.607 0.000 2.407 28 V HA 0.304 4.435 4.120 0.019 0.000 0.291 28 V C -0.381 175.933 176.094 0.367 0.000 1.018 28 V CA -0.809 61.689 62.300 0.331 0.000 0.842 28 V CB 0.846 32.735 31.823 0.110 0.000 0.996 28 V HN 0.980 nan 8.190 nan 0.000 0.426 29 D N 3.314 123.887 120.400 0.288 0.000 3.685 29 D HA -0.223 4.428 4.640 0.019 0.000 0.152 29 D C 0.377 176.848 176.300 0.286 0.000 0.966 29 D CA 1.642 55.789 54.000 0.246 0.000 1.085 29 D CB -0.252 40.721 40.800 0.290 0.000 0.521 29 D HN 0.685 nan 8.370 nan 0.000 0.543 30 D N 0.786 121.376 120.400 0.316 0.000 2.491 30 D HA 0.164 4.816 4.640 0.019 0.000 0.228 30 D C -0.335 176.392 176.300 0.712 0.000 1.183 30 D CA 0.404 54.639 54.000 0.392 0.000 0.827 30 D CB 0.120 41.018 40.800 0.162 0.000 0.989 30 D HN 0.038 nan 8.370 nan 0.000 0.494 31 T N 1.370 116.346 114.554 0.704 0.000 2.791 31 T HA 0.268 4.630 4.350 0.019 0.000 0.288 31 T C -0.002 174.953 174.700 0.425 0.000 0.999 31 T CA -0.626 61.816 62.100 0.569 0.000 0.952 31 T CB 1.769 70.946 68.868 0.516 0.000 0.938 31 T HN -0.008 nan 8.240 nan 0.000 0.444 32 L N 5.104 126.364 121.223 0.062 0.000 2.410 32 L HA 0.397 4.748 4.340 0.019 0.000 0.273 32 L C 0.308 177.112 176.870 -0.111 0.000 1.152 32 L CA 0.300 54.849 54.840 -0.486 0.000 0.855 32 L CB -0.129 41.608 42.059 -0.537 0.000 1.129 32 L HN 0.752 nan 8.230 nan 0.000 0.463 33 F N 4.153 123.933 119.950 -0.282 0.000 2.831 33 F HA 0.565 5.102 4.527 0.017 0.000 0.334 33 F C -0.399 175.283 175.800 -0.197 0.000 1.071 33 F CA -0.324 57.479 58.000 -0.329 0.000 1.172 33 F CB 0.018 38.735 39.000 -0.472 0.000 1.054 33 F HN 0.272 nan 8.300 nan 0.000 0.572 34 V N 2.369 121.899 119.914 -0.640 0.000 3.120 34 V HA 0.671 4.802 4.120 0.019 0.000 0.303 34 V C -1.493 174.483 176.094 -0.197 0.000 1.238 34 V CA -0.740 61.368 62.300 -0.320 0.000 1.008 34 V CB 2.413 34.053 31.823 -0.304 0.000 1.064 34 V HN 0.537 nan 8.190 nan 0.000 0.434 35 R N 3.986 124.471 120.500 -0.025 0.000 2.739 35 R HA 0.729 5.081 4.340 0.019 0.000 0.271 35 R C -2.426 173.958 176.300 0.140 0.000 1.010 35 R CA -0.600 55.508 56.100 0.013 0.000 0.897 35 R CB 2.257 32.525 30.300 -0.054 0.000 1.236 35 R HN 0.737 nan 8.270 nan 0.000 0.466 36 F N 1.262 121.189 119.950 -0.038 0.000 2.604 36 F HA 0.400 4.937 4.527 0.017 0.000 0.316 36 F C -2.022 173.741 175.800 -0.061 0.000 1.136 36 F CA -0.591 57.397 58.000 -0.021 0.000 0.989 36 F CB 2.331 41.340 39.000 0.015 0.000 1.258 36 F HN 0.702 nan 8.300 nan 0.000 0.451 37 D N 2.689 122.632 120.400 -0.761 0.000 2.686 37 D HA 0.203 4.854 4.640 0.019 0.000 0.249 37 D C 0.386 176.307 176.300 -0.632 0.000 1.260 37 D CA 0.054 53.777 54.000 -0.461 0.000 0.910 37 D CB 2.137 42.781 40.800 -0.261 0.000 1.323 37 D HN 0.517 nan 8.370 nan 0.000 0.561 38 S N 2.257 117.803 115.700 -0.257 0.000 2.507 38 S HA -0.125 4.357 4.470 0.019 0.000 0.235 38 S C 0.901 175.455 174.600 -0.076 0.000 0.988 38 S CA 0.651 58.810 58.200 -0.069 0.000 0.944 38 S CB 0.128 63.479 63.200 0.251 0.000 0.762 38 S HN 0.356 nan 8.310 nan 0.000 0.526 39 D N 1.896 122.239 120.400 -0.095 0.000 2.340 39 D HA 0.421 5.072 4.640 0.019 0.000 0.220 39 D C 0.779 177.022 176.300 -0.095 0.000 1.039 39 D CA 0.315 54.276 54.000 -0.066 0.000 0.866 39 D CB 0.179 40.952 40.800 -0.045 0.000 0.913 39 D HN 0.594 nan 8.370 nan 0.000 0.523 40 A N -0.147 122.579 122.820 -0.157 0.000 2.386 40 A HA 0.211 4.542 4.320 0.019 0.000 0.248 40 A C 1.691 179.213 177.584 -0.103 0.000 1.082 40 A CA -0.063 51.886 52.037 -0.146 0.000 0.789 40 A CB 0.391 19.263 19.000 -0.212 0.000 1.025 40 A HN 0.089 nan 8.150 nan 0.000 0.490 41 T N 1.055 115.561 114.554 -0.080 0.000 2.665 41 T HA -0.085 4.277 4.350 0.019 0.000 0.268 41 T C 0.771 175.442 174.700 -0.049 0.000 1.035 41 T CA 2.257 64.324 62.100 -0.055 0.000 1.151 41 T CB -0.148 68.691 68.868 -0.049 0.000 0.862 41 T HN 0.576 nan 8.240 nan 0.000 0.438 42 S N 1.631 117.295 115.700 -0.060 0.000 2.259 42 S HA 0.377 4.858 4.470 0.019 0.000 0.181 42 S C -2.736 171.828 174.600 -0.060 0.000 1.589 42 S CA -1.070 57.106 58.200 -0.040 0.000 1.234 42 S CB 1.307 64.490 63.200 -0.027 0.000 1.119 42 S HN 0.173 nan 8.310 nan 0.000 0.458 43 P HA 0.109 nan 4.420 nan 0.000 0.260 43 P C -0.094 177.217 177.300 0.019 0.000 1.172 43 P CA 0.373 63.355 63.100 -0.196 0.000 0.760 43 P CB 0.256 31.839 31.700 -0.195 0.000 0.773 44 R N 0.886 121.391 120.500 0.008 0.000 2.753 44 R HA 0.397 4.748 4.340 0.019 0.000 0.272 44 R C -1.300 175.208 176.300 0.347 0.000 1.034 44 R CA -1.232 55.044 56.100 0.293 0.000 0.869 44 R CB 0.746 31.141 30.300 0.158 0.000 1.264 44 R HN -0.019 nan 8.270 nan 0.000 0.481 45 K N 1.839 122.519 120.400 0.466 0.000 2.412 45 K HA 0.129 4.460 4.320 0.019 0.000 0.281 45 K C -0.647 176.129 176.600 0.294 0.000 1.027 45 K CA 0.322 56.884 56.287 0.458 0.000 0.989 45 K CB 0.844 33.659 32.500 0.525 0.000 0.935 45 K HN 0.548 nan 8.250 nan 0.000 0.475 46 E N 3.717 124.002 120.200 0.143 0.000 2.238 46 E HA 0.311 4.672 4.350 0.019 0.000 0.267 46 E C -2.411 174.124 176.600 -0.108 0.000 0.887 46 E CA -2.130 54.187 56.400 -0.139 0.000 0.769 46 E CB 2.036 31.656 29.700 -0.134 0.000 1.187 46 E HN 0.322 nan 8.360 nan 0.000 0.416 47 P HA 0.138 nan 4.420 nan 0.000 0.275 47 P C -0.208 177.008 177.300 -0.140 0.000 1.228 47 P CA -0.319 62.720 63.100 -0.102 0.000 0.786 47 P CB 1.109 32.686 31.700 -0.205 0.000 0.927 48 R N 0.645 121.059 120.500 -0.144 0.000 2.549 48 R HA 0.483 4.834 4.340 0.019 0.000 0.361 48 R C -0.025 176.148 176.300 -0.210 0.000 0.969 48 R CA -0.208 55.791 56.100 -0.168 0.000 1.158 48 R CB 0.900 31.098 30.300 -0.170 0.000 1.456 48 R HN 0.578 nan 8.270 nan 0.000 0.540 49 A N 0.740 123.363 122.820 -0.328 0.000 2.486 49 A HA 0.594 4.926 4.320 0.019 0.000 0.300 49 A C -2.315 174.943 177.584 -0.544 0.000 1.048 49 A CA -1.214 50.516 52.037 -0.511 0.000 0.696 49 A CB 1.958 20.390 19.000 -0.946 0.000 1.278 49 A HN -0.193 nan 8.150 nan 0.000 0.405 50 P HA -0.159 nan 4.420 nan 0.000 0.216 50 P C 1.353 178.580 177.300 -0.121 0.000 1.153 50 P CA 1.819 64.817 63.100 -0.171 0.000 0.858 50 P CB -0.057 31.620 31.700 -0.038 0.000 0.789 51 W N -1.331 119.964 121.300 -0.009 0.000 2.611 51 W HA 0.078 4.749 4.660 0.018 0.000 0.251 51 W C 1.140 177.640 176.519 -0.031 0.000 1.265 51 W CA 0.012 57.343 57.345 -0.023 0.000 1.295 51 W CB -1.215 28.218 29.460 -0.046 0.000 1.129 51 W HN -0.047 nan 8.180 nan 0.000 0.630 52 I N 1.331 121.746 120.570 -0.260 0.000 3.783 52 I HA 0.012 4.193 4.170 0.019 0.000 0.310 52 I C 2.125 178.302 176.117 0.100 0.000 1.274 52 I CA 0.708 61.931 61.300 -0.128 0.000 1.294 52 I CB -0.235 37.607 38.000 -0.264 0.000 1.051 52 I HN -0.159 nan 8.210 nan 0.000 0.435 53 E N 0.344 120.582 120.200 0.064 0.000 2.204 53 E HA -0.262 4.100 4.350 0.019 0.000 0.195 53 E C 1.744 178.444 176.600 0.165 0.000 0.990 53 E CA 1.167 57.640 56.400 0.122 0.000 0.821 53 E CB -0.055 29.646 29.700 0.002 0.000 0.750 53 E HN 0.696 nan 8.360 nan 0.000 0.477 54 Q N 0.801 120.671 119.800 0.116 0.000 2.472 54 Q HA -0.000 4.351 4.340 0.019 0.000 0.208 54 Q C 0.048 176.100 176.000 0.086 0.000 0.958 54 Q CA 0.388 56.251 55.803 0.100 0.000 0.932 54 Q CB 0.093 28.880 28.738 0.082 0.000 1.007 54 Q HN 0.014 nan 8.270 nan 0.000 0.508 55 E N 2.088 122.308 120.200 0.033 0.000 2.414 55 E HA 0.131 4.493 4.350 0.019 0.000 0.263 55 E C 0.366 177.015 176.600 0.082 0.000 1.000 55 E CA 0.497 56.796 56.400 -0.169 0.000 0.914 55 E CB 0.685 29.809 29.700 -0.961 0.000 0.948 55 E HN 0.374 nan 8.360 nan 0.000 0.444 56 G N 3.544 112.398 108.800 0.089 0.000 2.716 56 G HA2 0.051 4.023 3.960 0.019 0.000 0.251 56 G HA3 0.051 4.023 3.960 0.019 0.000 0.251 56 G C -1.253 173.833 174.900 0.310 0.000 1.224 56 G CA -0.790 44.422 45.100 0.186 0.000 0.891 56 G HN 0.346 nan 8.290 nan 0.000 0.561 57 P HA -0.128 nan 4.420 nan 0.000 0.220 57 P C 1.415 178.882 177.300 0.278 0.000 1.148 57 P CA 1.423 64.727 63.100 0.340 0.000 0.803 57 P CB 0.147 31.971 31.700 0.207 0.000 0.782 58 E N -0.107 120.209 120.200 0.194 0.000 2.110 58 E HA -0.232 4.129 4.350 0.019 0.000 0.193 58 E C 2.209 178.884 176.600 0.125 0.000 0.988 58 E CA 1.017 57.501 56.400 0.139 0.000 0.804 58 E CB -1.568 28.196 29.700 0.107 0.000 0.745 58 E HN 0.306 nan 8.360 nan 0.000 0.458 59 Y N 0.712 120.987 120.300 -0.042 0.000 2.145 59 Y HA -0.228 4.333 4.550 0.017 0.000 0.286 59 Y C 1.997 177.748 175.900 -0.248 0.000 1.145 59 Y CA 2.098 60.078 58.100 -0.200 0.000 1.148 59 Y CB -0.498 37.735 38.460 -0.379 0.000 0.981 59 Y HN -0.031 nan 8.280 nan 0.000 0.507 60 W N 0.850 122.349 121.300 0.332 0.000 2.388 60 W HA -0.165 4.502 4.660 0.011 0.000 0.294 60 W C 2.154 178.724 176.519 0.086 0.000 1.212 60 W CA 1.021 58.492 57.345 0.211 0.000 1.271 60 W CB -0.293 29.289 29.460 0.205 0.000 1.126 60 W HN 0.077 nan 8.180 nan 0.000 0.535 61 D N -0.323 120.228 120.400 0.251 0.000 2.117 61 D HA -0.137 4.515 4.640 0.019 0.000 0.198 61 D C 2.044 178.380 176.300 0.059 0.000 0.982 61 D CA 1.150 55.239 54.000 0.149 0.000 0.828 61 D CB -0.442 40.431 40.800 0.121 0.000 0.967 61 D HN 0.161 nan 8.370 nan 0.000 0.464 62 R N 0.805 121.303 120.500 -0.003 0.000 2.075 62 R HA -0.104 4.247 4.340 0.019 0.000 0.232 62 R C 1.903 178.130 176.300 -0.122 0.000 1.126 62 R CA 1.040 57.099 56.100 -0.069 0.000 0.963 62 R CB 0.177 30.417 30.300 -0.100 0.000 0.858 62 R HN -0.007 nan 8.270 nan 0.000 0.435 63 E N -0.245 119.838 120.200 -0.196 0.000 2.106 63 E HA -0.121 4.241 4.350 0.019 0.000 0.192 63 E C 1.917 178.473 176.600 -0.073 0.000 0.984 63 E CA 1.605 57.881 56.400 -0.206 0.000 0.806 63 E CB -0.175 29.322 29.700 -0.339 0.000 0.750 63 E HN 0.369 nan 8.360 nan 0.000 0.458 64 T N 1.219 115.800 114.554 0.044 0.000 2.777 64 T HA -0.176 4.185 4.350 0.019 0.000 0.266 64 T C 1.873 176.558 174.700 -0.025 0.000 1.040 64 T CA 1.516 63.671 62.100 0.091 0.000 1.141 64 T CB -0.121 68.868 68.868 0.200 0.000 0.868 64 T HN 0.043 nan 8.240 nan 0.000 0.444 65 Q N 0.987 120.772 119.800 -0.025 0.000 2.084 65 Q HA -0.004 4.348 4.340 0.019 0.000 0.202 65 Q C 2.042 177.970 176.000 -0.119 0.000 0.978 65 Q CA 1.483 57.256 55.803 -0.051 0.000 0.844 65 Q CB -0.693 28.026 28.738 -0.032 0.000 0.898 65 Q HN 0.580 nan 8.270 nan 0.000 0.426 66 I N -0.312 120.172 120.570 -0.143 0.000 2.208 66 I HA -0.305 3.877 4.170 0.019 0.000 0.245 66 I C 2.134 178.091 176.117 -0.266 0.000 1.097 66 I CA 1.425 62.622 61.300 -0.172 0.000 1.363 66 I CB -0.302 37.602 38.000 -0.160 0.000 1.051 66 I HN 0.130 nan 8.210 nan 0.000 0.413 67 S N 0.289 115.751 115.700 -0.397 0.000 2.383 67 S HA -0.127 4.354 4.470 0.019 0.000 0.227 67 S C 1.926 176.104 174.600 -0.703 0.000 1.026 67 S CA 1.045 58.806 58.200 -0.732 0.000 0.981 67 S CB -0.097 62.213 63.200 -1.482 0.000 0.818 67 S HN 0.365 nan 8.310 nan 0.000 0.472 68 K N 0.660 120.816 120.400 -0.408 0.000 2.057 68 K HA -0.034 4.297 4.320 0.019 0.000 0.206 68 K C 2.233 178.735 176.600 -0.163 0.000 1.050 68 K CA 1.488 57.693 56.287 -0.137 0.000 0.935 68 K CB -0.433 32.068 32.500 0.003 0.000 0.715 68 K HN 0.253 nan 8.250 nan 0.000 0.439 69 T N 1.156 115.603 114.554 -0.178 0.000 2.821 69 T HA -0.103 4.258 4.350 0.019 0.000 0.267 69 T C 1.517 176.085 174.700 -0.220 0.000 1.046 69 T CA 1.334 63.342 62.100 -0.153 0.000 1.139 69 T CB -0.303 68.492 68.868 -0.120 0.000 0.871 69 T HN 0.330 nan 8.240 nan 0.000 0.454 70 N N 0.238 118.729 118.700 -0.349 0.000 2.166 70 N HA -0.104 4.647 4.740 0.019 0.000 0.186 70 N C 1.885 176.910 175.510 -0.808 0.000 1.019 70 N CA 1.357 54.093 53.050 -0.524 0.000 0.856 70 N CB -0.097 37.901 38.487 -0.814 0.000 0.993 70 N HN 0.274 nan 8.380 nan 0.000 0.426 71 T N 1.105 115.191 114.554 -0.780 0.000 2.684 71 T HA -0.149 4.212 4.350 0.019 0.000 0.267 71 T C 1.785 176.368 174.700 -0.195 0.000 1.036 71 T CA 1.071 62.888 62.100 -0.472 0.000 1.148 71 T CB -0.152 68.695 68.868 -0.034 0.000 0.863 71 T HN 0.248 nan 8.240 nan 0.000 0.436 72 Q N 0.621 120.335 119.800 -0.143 0.000 2.079 72 Q HA -0.027 4.324 4.340 0.019 0.000 0.200 72 Q C 2.647 178.597 176.000 -0.083 0.000 0.974 72 Q CA 1.346 57.103 55.803 -0.077 0.000 0.840 72 Q CB -1.157 27.543 28.738 -0.063 0.000 0.898 72 Q HN 0.474 nan 8.270 nan 0.000 0.430 73 T N 0.671 115.157 114.554 -0.114 0.000 2.746 73 T HA -0.141 4.221 4.350 0.019 0.000 0.267 73 T C 1.639 176.224 174.700 -0.192 0.000 1.039 73 T CA 1.209 63.227 62.100 -0.136 0.000 1.142 73 T CB -0.368 68.420 68.868 -0.133 0.000 0.866 73 T HN 0.279 nan 8.240 nan 0.000 0.444 74 Y N 1.116 121.325 120.300 -0.151 0.000 2.439 74 Y HA 0.046 4.608 4.550 0.019 0.000 0.292 74 Y C 2.594 178.497 175.900 0.004 0.000 1.130 74 Y CA 0.650 58.730 58.100 -0.034 0.000 1.254 74 Y CB -0.078 38.386 38.460 0.006 0.000 1.000 74 Y HN 0.059 nan 8.280 nan 0.000 0.554 75 R N -0.428 120.114 120.500 0.069 0.000 2.115 75 R HA -0.161 4.190 4.340 0.019 0.000 0.230 75 R C 1.927 178.223 176.300 -0.006 0.000 1.111 75 R CA 1.416 57.550 56.100 0.057 0.000 0.976 75 R CB -0.102 30.224 30.300 0.042 0.000 0.870 75 R HN 0.197 nan 8.270 nan 0.000 0.445 76 E N 0.845 121.010 120.200 -0.058 0.000 2.107 76 E HA -0.094 4.267 4.350 0.019 0.000 0.191 76 E C 1.230 177.741 176.600 -0.149 0.000 0.982 76 E CA 1.312 57.654 56.400 -0.096 0.000 0.809 76 E CB -0.029 29.608 29.700 -0.105 0.000 0.756 76 E HN 0.313 nan 8.360 nan 0.000 0.459 77 N N -0.461 118.126 118.700 -0.189 0.000 2.166 77 N HA -0.136 4.615 4.740 0.019 0.000 0.186 77 N C 1.689 177.076 175.510 -0.206 0.000 1.019 77 N CA 1.017 53.914 53.050 -0.255 0.000 0.856 77 N CB -0.082 38.196 38.487 -0.349 0.000 0.993 77 N HN 0.143 nan 8.380 nan 0.000 0.426 78 L N 0.818 122.001 121.223 -0.066 0.000 2.093 78 L HA -0.117 4.235 4.340 0.019 0.000 0.208 78 L C 2.426 179.256 176.870 -0.068 0.000 1.085 78 L CA 1.061 55.904 54.840 0.005 0.000 0.755 78 L CB -0.226 41.907 42.059 0.123 0.000 0.904 78 L HN 0.150 nan 8.230 nan 0.000 0.435 79 R N -0.882 119.568 120.500 -0.084 0.000 2.075 79 R HA -0.117 4.234 4.340 0.019 0.000 0.232 79 R C 2.274 178.458 176.300 -0.193 0.000 1.126 79 R CA 1.796 57.838 56.100 -0.096 0.000 0.963 79 R CB -0.608 29.647 30.300 -0.074 0.000 0.858 79 R HN 0.308 nan 8.270 nan 0.000 0.435 80 T N 0.981 115.355 114.554 -0.300 0.000 2.746 80 T HA -0.138 4.224 4.350 0.019 0.000 0.267 80 T C 1.936 176.189 174.700 -0.744 0.000 1.039 80 T CA 1.433 63.216 62.100 -0.528 0.000 1.142 80 T CB -0.232 68.269 68.868 -0.611 0.000 0.866 80 T HN 0.378 nan 8.240 nan 0.000 0.444 81 A N 1.244 123.689 122.820 -0.624 0.000 1.940 81 A HA -0.026 4.305 4.320 0.019 0.000 0.219 81 A C 2.304 179.703 177.584 -0.308 0.000 1.176 81 A CA 1.220 52.882 52.037 -0.626 0.000 0.631 81 A CB -0.882 17.588 19.000 -0.884 0.000 0.814 81 A HN 0.484 nan 8.150 nan 0.000 0.446 82 L N -1.113 119.986 121.223 -0.206 0.000 2.042 82 L HA -0.233 4.118 4.340 0.019 0.000 0.210 82 L C 2.945 179.795 176.870 -0.033 0.000 1.076 82 L CA 1.630 56.423 54.840 -0.078 0.000 0.749 82 L CB -0.508 41.523 42.059 -0.045 0.000 0.893 82 L HN 0.406 nan 8.230 nan 0.000 0.432 83 R N -1.115 119.331 120.500 -0.089 0.000 2.066 83 R HA -0.168 4.183 4.340 0.019 0.000 0.232 83 R C 2.330 178.671 176.300 0.067 0.000 1.131 83 R CA 1.319 57.409 56.100 -0.016 0.000 0.955 83 R CB -0.494 29.789 30.300 -0.029 0.000 0.851 83 R HN 0.248 nan 8.270 nan 0.000 0.432 84 Y N -0.437 119.740 120.300 -0.204 0.000 2.256 84 Y HA -0.200 4.361 4.550 0.019 0.000 0.288 84 Y C 1.481 177.131 175.900 -0.416 0.000 1.155 84 Y CA 0.729 58.616 58.100 -0.355 0.000 1.203 84 Y CB -0.534 37.608 38.460 -0.529 0.000 0.980 84 Y HN 0.116 nan 8.280 nan 0.000 0.530 85 Y N -0.135 120.211 120.300 0.078 0.000 2.555 85 Y HA 0.179 4.740 4.550 0.019 0.000 0.259 85 Y C 0.401 176.328 175.900 0.045 0.000 1.179 85 Y CA -0.769 57.367 58.100 0.060 0.000 1.230 85 Y CB -0.472 38.034 38.460 0.077 0.000 1.146 85 Y HN 0.072 nan 8.280 nan 0.000 0.526 86 N N 1.323 120.101 118.700 0.131 0.000 2.727 86 N HA -0.232 4.519 4.740 0.019 0.000 0.249 86 N C -0.647 174.925 175.510 0.103 0.000 1.048 86 N CA 0.824 53.929 53.050 0.092 0.000 0.714 86 N CB -1.281 37.252 38.487 0.077 0.000 0.959 86 N HN 0.557 nan 8.380 nan 0.000 0.544 87 Q N -0.049 119.814 119.800 0.106 0.000 2.215 87 Q HA 0.502 4.854 4.340 0.019 0.000 0.256 87 Q C 0.607 176.662 176.000 0.092 0.000 0.972 87 Q CA -0.685 55.181 55.803 0.106 0.000 0.889 87 Q CB 1.259 30.049 28.738 0.087 0.000 1.281 87 Q HN 0.379 nan 8.270 nan 0.000 0.456 88 S N 0.032 115.800 115.700 0.112 0.000 2.624 88 S HA 0.105 4.587 4.470 0.019 0.000 0.263 88 S C 0.311 174.981 174.600 0.116 0.000 1.287 88 S CA -0.577 57.679 58.200 0.094 0.000 0.990 88 S CB 0.716 63.965 63.200 0.082 0.000 0.950 88 S HN 0.648 nan 8.310 nan 0.000 0.561 89 E N 0.294 120.546 120.200 0.086 0.000 2.445 89 E HA 0.183 4.544 4.350 0.019 0.000 0.189 89 E C 1.399 178.051 176.600 0.086 0.000 1.069 89 E CA 0.268 56.721 56.400 0.090 0.000 0.871 89 E CB -0.075 29.660 29.700 0.059 0.000 0.991 89 E HN 0.742 nan 8.360 nan 0.000 0.481 90 A N 1.171 124.040 122.820 0.082 0.000 2.095 90 A HA 0.197 4.529 4.320 0.019 0.000 0.212 90 A C 1.372 178.979 177.584 0.037 0.000 1.162 90 A CA 0.509 52.578 52.037 0.053 0.000 0.753 90 A CB 0.143 19.167 19.000 0.041 0.000 0.840 90 A HN 0.233 nan 8.150 nan 0.000 0.468 91 G N -0.568 108.266 108.800 0.056 0.000 2.451 91 G HA2 0.467 4.438 3.960 0.019 0.000 0.303 91 G HA3 0.467 4.438 3.960 0.019 0.000 0.303 91 G C -0.386 174.408 174.900 -0.177 0.000 1.166 91 G CA -0.151 44.905 45.100 -0.073 0.000 0.884 91 G HN 0.147 nan 8.290 nan 0.000 0.514 92 S N 0.400 115.917 115.700 -0.305 0.000 2.525 92 S HA 0.506 4.988 4.470 0.019 0.000 0.278 92 S C -0.501 173.781 174.600 -0.530 0.000 1.234 92 S CA -0.489 57.564 58.200 -0.246 0.000 1.058 92 S CB 0.685 63.805 63.200 -0.133 0.000 0.983 92 S HN 0.566 nan 8.310 nan 0.000 0.495 93 H N 0.996 120.065 119.070 -0.001 0.000 2.894 93 H HA 0.578 5.145 4.556 0.019 0.000 0.368 93 H C -0.825 174.491 175.328 -0.021 0.000 1.181 93 H CA -0.659 55.349 56.048 -0.067 0.000 1.146 93 H CB 1.510 31.271 29.762 -0.002 0.000 1.839 93 H HN 0.409 nan 8.280 nan 0.000 0.557 94 I N 2.304 122.889 120.570 0.026 0.000 2.533 94 I HA 0.314 4.495 4.170 0.019 0.000 0.290 94 I C -0.443 175.773 176.117 0.165 0.000 1.056 94 I CA -0.481 60.874 61.300 0.091 0.000 1.057 94 I CB 2.402 40.426 38.000 0.039 0.000 1.240 94 I HN 0.214 nan 8.210 nan 0.000 0.423 95 I N 5.262 126.007 120.570 0.292 0.000 2.474 95 I HA 0.407 4.589 4.170 0.019 0.000 0.294 95 I C -0.577 175.754 176.117 0.357 0.000 1.005 95 I CA -0.454 61.076 61.300 0.383 0.000 1.113 95 I CB 1.999 40.285 38.000 0.476 0.000 1.289 95 I HN 0.539 nan 8.210 nan 0.000 0.436 96 Q N 5.191 125.199 119.800 0.347 0.000 2.413 96 Q HA 0.637 4.989 4.340 0.019 0.000 0.276 96 Q C -0.988 175.190 176.000 0.297 0.000 1.099 96 Q CA -0.943 55.036 55.803 0.294 0.000 0.814 96 Q CB 3.454 32.327 28.738 0.225 0.000 1.379 96 Q HN 0.454 nan 8.270 nan 0.000 0.436 97 R N 2.013 122.620 120.500 0.178 0.000 2.604 97 R HA 0.579 4.930 4.340 0.019 0.000 0.281 97 R C -1.861 174.357 176.300 -0.136 0.000 1.020 97 R CA -0.476 55.574 56.100 -0.082 0.000 0.899 97 R CB 1.760 31.906 30.300 -0.256 0.000 1.205 97 R HN 0.729 nan 8.270 nan 0.000 0.450 98 M N 5.360 124.839 119.600 -0.201 0.000 2.204 98 M HA 0.366 4.857 4.480 0.019 0.000 0.293 98 M C -2.053 174.139 176.300 -0.181 0.000 0.994 98 M CA -0.738 54.365 55.300 -0.329 0.000 0.925 98 M CB 1.660 34.061 32.600 -0.333 0.000 1.577 98 M HN 0.743 nan 8.290 nan 0.000 0.439 99 Y N 2.693 122.802 120.300 -0.318 0.000 2.597 99 Y HA 0.970 5.531 4.550 0.018 0.000 0.340 99 Y C -0.597 175.324 175.900 0.035 0.000 1.097 99 Y CA -0.140 57.907 58.100 -0.088 0.000 1.037 99 Y CB 1.366 39.784 38.460 -0.071 0.000 1.305 99 Y HN 0.883 nan 8.280 nan 0.000 0.463 100 G N -0.400 108.523 108.800 0.205 0.000 2.351 100 G HA2 0.441 4.413 3.960 0.019 0.000 0.279 100 G HA3 0.441 4.413 3.960 0.019 0.000 0.279 100 G C -1.571 173.509 174.900 0.300 0.000 1.297 100 G CA -0.404 44.792 45.100 0.159 0.000 0.886 100 G HN 1.698 nan 8.290 nan 0.000 0.493 101 c N -1.141 117.586 118.600 0.213 0.000 3.090 101 c HA 0.895 5.477 4.570 0.019 0.000 0.305 101 c C -1.476 172.724 174.090 0.183 0.000 1.292 101 c CA -1.200 55.251 56.329 0.205 0.000 1.482 101 c CB 1.716 44.273 42.510 0.077 0.000 1.897 101 c HN 0.752 nan 8.230 nan 0.000 0.469 102 D N 1.071 121.581 120.400 0.183 0.000 2.362 102 D HA 0.684 5.335 4.640 0.019 0.000 0.247 102 D C -0.217 176.125 176.300 0.071 0.000 1.050 102 D CA -0.041 54.044 54.000 0.140 0.000 0.839 102 D CB 2.147 43.051 40.800 0.172 0.000 1.283 102 D HN 0.949 nan 8.370 nan 0.000 0.477 103 V N -1.259 118.692 119.914 0.062 0.000 3.001 103 V HA 0.980 5.112 4.120 0.019 0.000 0.314 103 V C 0.447 176.557 176.094 0.027 0.000 1.099 103 V CA -0.836 61.486 62.300 0.036 0.000 0.989 103 V CB 1.646 33.491 31.823 0.036 0.000 1.040 103 V HN 0.481 nan 8.190 nan 0.000 0.434 104 G N 0.847 109.652 108.800 0.009 0.000 2.535 104 G HA2 0.583 4.554 3.960 0.019 0.000 0.303 104 G HA3 0.583 4.554 3.960 0.019 0.000 0.303 104 G C -1.875 173.030 174.900 0.009 0.000 1.237 104 G CA -1.401 43.694 45.100 -0.007 0.000 0.986 104 G HN 0.628 nan 8.290 nan 0.000 0.494 105 P HA -0.101 nan 4.420 nan 0.000 0.218 105 P C 1.173 178.486 177.300 0.022 0.000 1.146 105 P CA 1.533 64.640 63.100 0.013 0.000 0.813 105 P CB 0.190 31.885 31.700 -0.009 0.000 0.778 106 D N -2.351 118.054 120.400 0.007 0.000 2.340 106 D HA 0.043 4.695 4.640 0.019 0.000 0.220 106 D C 1.452 177.752 176.300 -0.001 0.000 1.039 106 D CA 0.864 54.865 54.000 0.001 0.000 0.866 106 D CB -0.772 40.024 40.800 -0.006 0.000 0.913 106 D HN 0.232 nan 8.370 nan 0.000 0.523 107 G N 0.792 109.597 108.800 0.008 0.000 2.176 107 G HA2 -0.308 3.664 3.960 0.019 0.000 0.253 107 G HA3 -0.308 3.664 3.960 0.019 0.000 0.253 107 G C 0.279 175.172 174.900 -0.012 0.000 0.979 107 G CA -0.045 45.055 45.100 -0.000 0.000 0.641 107 G HN 0.434 nan 8.290 nan 0.000 0.530 108 R N -0.420 120.072 120.500 -0.012 0.000 2.531 108 R HA 0.531 4.882 4.340 0.019 0.000 0.273 108 R C 0.495 176.784 176.300 -0.018 0.000 1.070 108 R CA -0.828 55.260 56.100 -0.020 0.000 1.112 108 R CB 0.922 31.210 30.300 -0.020 0.000 1.049 108 R HN 0.262 nan 8.270 nan 0.000 0.508 109 L N 2.621 123.828 121.223 -0.027 0.000 2.559 109 L HA -0.081 4.270 4.340 0.019 0.000 0.274 109 L C 0.458 177.312 176.870 -0.027 0.000 1.205 109 L CA 0.550 55.373 54.840 -0.027 0.000 0.907 109 L CB 0.382 42.416 42.059 -0.041 0.000 1.153 109 L HN 0.599 nan 8.230 nan 0.000 0.490 110 L N 4.841 126.053 121.223 -0.018 0.000 2.269 110 L HA 0.351 4.703 4.340 0.019 0.000 0.200 110 L C 0.726 177.565 176.870 -0.053 0.000 1.069 110 L CA 1.057 55.883 54.840 -0.023 0.000 0.804 110 L CB -0.255 41.803 42.059 -0.002 0.000 0.987 110 L HN 0.932 nan 8.230 nan 0.000 0.468 111 R N -2.469 117.992 120.500 -0.066 0.000 2.753 111 R HA 0.554 4.906 4.340 0.019 0.000 0.272 111 R C -0.864 175.312 176.300 -0.207 0.000 1.034 111 R CA -0.360 55.638 56.100 -0.170 0.000 0.869 111 R CB 0.151 30.293 30.300 -0.264 0.000 1.264 111 R HN -0.062 nan 8.270 nan 0.000 0.481 112 G N 0.660 109.292 108.800 -0.279 0.000 2.489 112 G HA2 0.734 4.705 3.960 0.019 0.000 0.327 112 G HA3 0.734 4.705 3.960 0.019 0.000 0.327 112 G C -1.699 173.001 174.900 -0.334 0.000 1.189 112 G CA -0.767 44.243 45.100 -0.150 0.000 0.962 112 G HN 0.378 nan 8.290 nan 0.000 0.486 113 Y N -0.915 119.435 120.300 0.083 0.000 2.562 113 Y HA 0.584 5.146 4.550 0.019 0.000 0.345 113 Y C -0.922 175.071 175.900 0.155 0.000 1.045 113 Y CA -1.218 56.936 58.100 0.089 0.000 1.028 113 Y CB 3.125 41.615 38.460 0.051 0.000 1.297 113 Y HN 0.478 nan 8.280 nan 0.000 0.463 114 D N 1.558 122.151 120.400 0.322 0.000 2.362 114 D HA 0.210 4.861 4.640 0.019 0.000 0.232 114 D C -1.599 174.872 176.300 0.286 0.000 1.329 114 D CA -0.358 53.799 54.000 0.263 0.000 0.944 114 D CB 0.655 41.645 40.800 0.316 0.000 1.471 114 D HN 0.662 nan 8.370 nan 0.000 0.533 115 Q N 1.684 121.541 119.800 0.096 0.000 2.342 115 Q HA 0.631 4.983 4.340 0.019 0.000 0.267 115 Q C -1.049 174.956 176.000 0.009 0.000 1.038 115 Q CA -0.883 55.041 55.803 0.202 0.000 0.832 115 Q CB 2.531 31.386 28.738 0.194 0.000 1.323 115 Q HN 0.329 nan 8.270 nan 0.000 0.448 116 Y N -0.265 120.251 120.300 0.359 0.000 2.545 116 Y HA 0.794 5.356 4.550 0.019 0.000 0.348 116 Y C -0.419 175.706 175.900 0.375 0.000 1.002 116 Y CA -1.033 57.293 58.100 0.378 0.000 1.039 116 Y CB 2.181 40.919 38.460 0.464 0.000 1.271 116 Y HN 0.698 nan 8.280 nan 0.000 0.467 117 A N 1.427 124.539 122.820 0.487 0.000 2.498 117 A HA 0.751 5.082 4.320 0.019 0.000 0.298 117 A C -2.518 175.296 177.584 0.383 0.000 1.075 117 A CA -0.752 51.527 52.037 0.404 0.000 0.714 117 A CB 1.516 20.683 19.000 0.278 0.000 1.299 117 A HN 0.652 nan 8.150 nan 0.000 0.407 118 Y N 1.056 121.466 120.300 0.184 0.000 2.338 118 Y HA 0.447 5.008 4.550 0.019 0.000 0.333 118 Y C -0.345 175.594 175.900 0.065 0.000 0.968 118 Y CA -0.923 57.221 58.100 0.075 0.000 1.123 118 Y CB 1.233 39.693 38.460 0.001 0.000 1.165 118 Y HN 0.879 nan 8.280 nan 0.000 0.452 119 D N 4.503 124.663 120.400 -0.401 0.000 2.708 119 D HA -0.186 4.465 4.640 0.019 0.000 0.236 119 D C 1.204 177.443 176.300 -0.102 0.000 1.146 119 D CA 2.006 55.815 54.000 -0.317 0.000 0.662 119 D CB -1.151 39.365 40.800 -0.473 0.000 1.059 119 D HN 1.282 nan 8.370 nan 0.000 0.428 120 G N -0.909 107.887 108.800 -0.007 0.000 2.184 120 G HA2 -0.367 3.605 3.960 0.019 0.000 0.264 120 G HA3 -0.367 3.605 3.960 0.019 0.000 0.264 120 G C 0.299 175.242 174.900 0.072 0.000 0.975 120 G CA 0.842 45.965 45.100 0.039 0.000 0.642 120 G HN 0.509 nan 8.290 nan 0.000 0.536 121 K N 0.537 120.997 120.400 0.099 0.000 2.203 121 K HA 0.450 4.781 4.320 0.019 0.000 0.251 121 K C -0.803 175.927 176.600 0.217 0.000 0.944 121 K CA -1.119 55.248 56.287 0.134 0.000 0.829 121 K CB 1.169 33.738 32.500 0.114 0.000 1.125 121 K HN 0.027 nan 8.250 nan 0.000 0.430 122 D N 1.356 121.878 120.400 0.203 0.000 2.533 122 D HA -0.107 4.545 4.640 0.019 0.000 0.236 122 D C -0.011 176.482 176.300 0.322 0.000 1.137 122 D CA 0.750 54.898 54.000 0.246 0.000 0.867 122 D CB 0.315 41.225 40.800 0.184 0.000 1.170 122 D HN 0.461 nan 8.370 nan 0.000 0.474 123 Y N 2.725 123.169 120.300 0.239 0.000 2.624 123 Y HA 0.421 4.983 4.550 0.019 0.000 0.260 123 Y C 0.096 176.094 175.900 0.164 0.000 1.090 123 Y CA 0.056 58.290 58.100 0.224 0.000 1.347 123 Y CB 0.568 39.187 38.460 0.264 0.000 1.349 123 Y HN 0.427 nan 8.280 nan 0.000 0.502 124 I N 0.611 121.332 120.570 0.251 0.000 2.827 124 I HA 0.655 4.837 4.170 0.019 0.000 0.298 124 I C -1.903 174.512 176.117 0.496 0.000 1.235 124 I CA -1.015 60.377 61.300 0.154 0.000 1.021 124 I CB 2.102 39.995 38.000 -0.179 0.000 1.259 124 I HN 0.212 nan 8.210 nan 0.000 0.427 125 A N 5.881 129.011 122.820 0.517 0.000 2.520 125 A HA 0.644 4.975 4.320 0.019 0.000 0.298 125 A C -1.801 176.133 177.584 0.584 0.000 1.051 125 A CA -0.520 51.862 52.037 0.575 0.000 0.690 125 A CB 1.673 20.891 19.000 0.363 0.000 1.281 125 A HN 0.635 nan 8.150 nan 0.000 0.402 126 L N 2.134 123.633 121.223 0.461 0.000 2.360 126 L HA 0.290 4.641 4.340 0.019 0.000 0.276 126 L C 0.077 176.914 176.870 -0.055 0.000 1.121 126 L CA -0.024 54.770 54.840 -0.077 0.000 0.845 126 L CB 0.038 41.968 42.059 -0.214 0.000 1.143 126 L HN 0.700 nan 8.230 nan 0.000 0.452 127 N N 3.179 121.790 118.700 -0.147 0.000 2.399 127 N HA -0.028 4.723 4.740 0.019 0.000 0.250 127 N C 0.742 176.175 175.510 -0.129 0.000 1.272 127 N CA -0.053 52.945 53.050 -0.087 0.000 0.928 127 N CB 0.512 38.951 38.487 -0.080 0.000 1.158 127 N HN 0.724 nan 8.380 nan 0.000 0.463 128 E N 0.266 120.401 120.200 -0.108 0.000 2.267 128 E HA -0.227 4.135 4.350 0.019 0.000 0.197 128 E C 0.303 176.822 176.600 -0.135 0.000 0.998 128 E CA 1.191 57.504 56.400 -0.145 0.000 0.830 128 E CB 0.082 29.708 29.700 -0.123 0.000 0.751 128 E HN 0.556 nan 8.360 nan 0.000 0.491 129 D N 0.236 120.564 120.400 -0.119 0.000 2.378 129 D HA -0.185 4.467 4.640 0.019 0.000 0.222 129 D C 1.033 177.254 176.300 -0.131 0.000 0.980 129 D CA 0.418 54.352 54.000 -0.109 0.000 0.907 129 D CB -0.416 40.329 40.800 -0.091 0.000 0.899 129 D HN 0.376 nan 8.370 nan 0.000 0.527 130 L N -0.271 120.848 121.223 -0.174 0.000 3.843 130 L HA -0.270 4.081 4.340 0.019 0.000 0.411 130 L C 0.623 177.363 176.870 -0.217 0.000 1.205 130 L CA 0.701 55.423 54.840 -0.197 0.000 0.945 130 L CB -2.567 39.417 42.059 -0.126 0.000 1.929 130 L HN 0.396 nan 8.230 nan 0.000 0.934 131 S N -3.838 111.714 115.700 -0.248 0.000 2.617 131 S HA 0.236 4.717 4.470 0.019 0.000 0.278 131 S C 0.380 174.831 174.600 -0.248 0.000 1.082 131 S CA 0.258 58.336 58.200 -0.203 0.000 1.228 131 S CB 0.952 64.088 63.200 -0.105 0.000 1.130 131 S HN 0.471 nan 8.310 nan 0.000 0.621 132 S N -0.234 115.272 115.700 -0.322 0.000 2.671 132 S HA 0.853 5.334 4.470 0.019 0.000 0.299 132 S C -1.565 172.797 174.600 -0.397 0.000 1.116 132 S CA -0.906 57.147 58.200 -0.245 0.000 0.912 132 S CB 0.873 64.031 63.200 -0.068 0.000 1.130 132 S HN 0.462 nan 8.310 nan 0.000 0.501 133 W N -0.103 121.242 121.300 0.075 0.000 2.799 133 W HA 0.639 5.310 4.660 0.018 0.000 0.349 133 W C -0.592 175.957 176.519 0.049 0.000 1.100 133 W CA -0.629 56.772 57.345 0.092 0.000 1.174 133 W CB 1.994 31.524 29.460 0.117 0.000 1.427 133 W HN 0.576 nan 8.180 nan 0.000 0.547 134 T N 2.186 116.934 114.554 0.324 0.000 2.833 134 T HA 0.632 4.994 4.350 0.019 0.000 0.297 134 T C -0.453 174.327 174.700 0.134 0.000 1.015 134 T CA -0.451 61.755 62.100 0.176 0.000 0.963 134 T CB 0.650 69.602 68.868 0.139 0.000 0.955 134 T HN 0.499 nan 8.240 nan 0.000 0.449 135 A N 2.093 124.933 122.820 0.033 0.000 2.301 135 A HA 0.786 5.117 4.320 0.019 0.000 0.312 135 A C 1.299 178.844 177.584 -0.065 0.000 1.182 135 A CA -0.528 51.451 52.037 -0.097 0.000 0.826 135 A CB 0.616 19.498 19.000 -0.196 0.000 1.134 135 A HN 0.933 nan 8.150 nan 0.000 0.501 136 A N 1.798 124.572 122.820 -0.076 0.000 2.067 136 A HA 0.337 4.668 4.320 0.019 0.000 0.217 136 A C 0.580 178.165 177.584 0.002 0.000 1.156 136 A CA 1.662 53.701 52.037 0.003 0.000 0.683 136 A CB -0.367 18.675 19.000 0.071 0.000 0.808 136 A HN 0.958 nan 8.150 nan 0.000 0.455 137 D N -4.827 115.543 120.400 -0.051 0.000 2.759 137 D HA 0.252 4.903 4.640 0.019 0.000 0.321 137 D C 0.604 176.836 176.300 -0.114 0.000 1.267 137 D CA 0.254 54.239 54.000 -0.025 0.000 0.933 137 D CB -0.152 40.702 40.800 0.091 0.000 1.431 137 D HN -0.052 nan 8.370 nan 0.000 0.504 138 T N -3.232 111.260 114.554 -0.104 0.000 2.962 138 T HA 0.047 4.408 4.350 0.019 0.000 0.270 138 T C 1.727 176.251 174.700 -0.294 0.000 1.088 138 T CA 1.159 63.155 62.100 -0.173 0.000 1.127 138 T CB -0.511 68.276 68.868 -0.134 0.000 0.883 138 T HN 0.551 nan 8.240 nan 0.000 0.493 139 A N 1.821 124.444 122.820 -0.327 0.000 1.874 139 A HA 0.524 4.856 4.320 0.019 0.000 0.214 139 A C 2.800 180.102 177.584 -0.470 0.000 1.189 139 A CA 1.286 53.019 52.037 -0.506 0.000 0.615 139 A CB -1.338 17.187 19.000 -0.792 0.000 0.830 139 A HN 0.682 nan 8.150 nan 0.000 0.443 140 A N -0.707 121.805 122.820 -0.513 0.000 2.019 140 A HA -0.182 4.149 4.320 0.019 0.000 0.219 140 A C 2.036 179.257 177.584 -0.604 0.000 1.164 140 A CA 1.564 53.054 52.037 -0.912 0.000 0.644 140 A CB -0.530 17.775 19.000 -1.158 0.000 0.805 140 A HN 0.659 nan 8.150 nan 0.000 0.449 141 Q N -0.648 118.892 119.800 -0.433 0.000 2.170 141 Q HA -0.121 4.230 4.340 0.019 0.000 0.203 141 Q C 1.787 177.560 176.000 -0.379 0.000 0.976 141 Q CA 1.059 56.659 55.803 -0.338 0.000 0.858 141 Q CB -0.196 28.395 28.738 -0.245 0.000 0.907 141 Q HN 0.620 nan 8.270 nan 0.000 0.433 142 I N 0.118 120.399 120.570 -0.481 0.000 2.252 142 I HA -0.199 3.982 4.170 0.019 0.000 0.245 142 I C 2.084 177.933 176.117 -0.447 0.000 1.102 142 I CA 1.420 62.414 61.300 -0.511 0.000 1.385 142 I CB -1.348 36.129 38.000 -0.872 0.000 1.064 142 I HN 0.172 nan 8.210 nan 0.000 0.414 143 T N 0.438 114.696 114.554 -0.492 0.000 2.746 143 T HA -0.236 4.125 4.350 0.019 0.000 0.267 143 T C 1.875 176.030 174.700 -0.909 0.000 1.039 143 T CA 1.465 63.150 62.100 -0.692 0.000 1.142 143 T CB -0.201 68.185 68.868 -0.804 0.000 0.866 143 T HN 0.370 nan 8.240 nan 0.000 0.444 144 Q N 0.803 120.172 119.800 -0.717 0.000 2.061 144 Q HA -0.182 4.170 4.340 0.019 0.000 0.204 144 Q C 2.435 178.258 176.000 -0.295 0.000 0.984 144 Q CA 1.514 56.993 55.803 -0.540 0.000 0.846 144 Q CB -0.046 28.503 28.738 -0.314 0.000 0.902 144 Q HN 0.456 nan 8.270 nan 0.000 0.421 145 R N 0.092 120.448 120.500 -0.241 0.000 2.091 145 R HA -0.140 4.211 4.340 0.019 0.000 0.238 145 R C 2.382 178.632 176.300 -0.084 0.000 1.136 145 R CA 1.836 57.858 56.100 -0.130 0.000 0.959 145 R CB -0.112 30.104 30.300 -0.140 0.000 0.856 145 R HN 0.218 nan 8.270 nan 0.000 0.437 146 K N -0.628 119.695 120.400 -0.130 0.000 2.057 146 K HA -0.144 4.188 4.320 0.019 0.000 0.206 146 K C 1.807 178.495 176.600 0.147 0.000 1.050 146 K CA 1.203 57.481 56.287 -0.015 0.000 0.935 146 K CB -0.067 32.411 32.500 -0.036 0.000 0.715 146 K HN 0.198 nan 8.250 nan 0.000 0.439 147 W N 1.930 123.104 121.300 -0.210 0.000 2.436 147 W HA -0.040 4.632 4.660 0.020 0.000 0.284 147 W C 1.693 178.193 176.519 -0.031 0.000 1.225 147 W CA 0.533 57.750 57.345 -0.214 0.000 1.271 147 W CB -0.590 28.516 29.460 -0.590 0.000 1.114 147 W HN 0.195 nan 8.180 nan 0.000 0.559 148 E N -0.126 120.196 120.200 0.205 0.000 2.106 148 E HA -0.098 4.264 4.350 0.019 0.000 0.192 148 E C 2.324 179.007 176.600 0.139 0.000 0.984 148 E CA 1.278 57.809 56.400 0.217 0.000 0.806 148 E CB -0.381 29.417 29.700 0.164 0.000 0.750 148 E HN 0.109 nan 8.360 nan 0.000 0.458 149 A N 1.249 124.125 122.820 0.095 0.000 1.969 149 A HA -0.013 4.318 4.320 0.019 0.000 0.218 149 A C 2.205 179.829 177.584 0.066 0.000 1.169 149 A CA 1.484 53.559 52.037 0.063 0.000 0.635 149 A CB -0.244 18.779 19.000 0.037 0.000 0.810 149 A HN 0.250 nan 8.150 nan 0.000 0.445 150 A N -1.695 121.177 122.820 0.085 0.000 2.345 150 A HA 0.340 4.671 4.320 0.019 0.000 0.225 150 A C 0.822 178.442 177.584 0.059 0.000 1.243 150 A CA -0.077 51.995 52.037 0.059 0.000 0.875 150 A CB -0.082 18.945 19.000 0.045 0.000 0.929 150 A HN 0.310 nan 8.150 nan 0.000 0.502 151 R N -1.217 119.342 120.500 0.099 0.000 3.333 151 R HA -0.152 4.199 4.340 0.019 0.000 0.256 151 R C 0.809 177.170 176.300 0.103 0.000 1.010 151 R CA 0.787 56.951 56.100 0.106 0.000 0.680 151 R CB -2.823 27.514 30.300 0.062 0.000 1.102 151 R HN 0.367 nan 8.270 nan 0.000 0.440 152 V N -0.159 119.839 119.914 0.141 0.000 2.358 152 V HA -0.275 3.856 4.120 0.019 0.000 0.246 152 V C 2.626 178.843 176.094 0.205 0.000 1.047 152 V CA 2.337 64.681 62.300 0.073 0.000 1.035 152 V CB -0.449 31.274 31.823 -0.167 0.000 0.658 152 V HN 0.641 nan 8.190 nan 0.000 0.452 153 A N -0.068 122.973 122.820 0.369 0.000 1.917 153 A HA -0.291 4.041 4.320 0.019 0.000 0.219 153 A C 2.105 179.694 177.584 0.009 0.000 1.182 153 A CA 2.211 54.293 52.037 0.074 0.000 0.633 153 A CB -0.544 18.367 19.000 -0.149 0.000 0.819 153 A HN 0.570 nan 8.150 nan 0.000 0.448 154 E N -0.226 119.997 120.200 0.040 0.000 2.110 154 E HA -0.189 4.173 4.350 0.019 0.000 0.193 154 E C 2.252 178.866 176.600 0.025 0.000 0.988 154 E CA 1.564 57.975 56.400 0.019 0.000 0.804 154 E CB -0.193 29.523 29.700 0.026 0.000 0.745 154 E HN 0.778 nan 8.360 nan 0.000 0.458 155 Q N 0.010 119.829 119.800 0.031 0.000 2.137 155 Q HA -0.125 4.226 4.340 0.019 0.000 0.198 155 Q C 1.475 177.508 176.000 0.055 0.000 0.960 155 Q CA 1.089 56.908 55.803 0.028 0.000 0.847 155 Q CB 0.069 28.805 28.738 -0.004 0.000 0.915 155 Q HN 0.215 nan 8.270 nan 0.000 0.448 156 D N 0.524 120.956 120.400 0.053 0.000 2.097 156 D HA -0.152 4.499 4.640 0.019 0.000 0.195 156 D C 1.769 178.144 176.300 0.124 0.000 0.989 156 D CA 0.967 55.024 54.000 0.095 0.000 0.827 156 D CB -0.092 40.754 40.800 0.076 0.000 0.966 156 D HN 0.094 nan 8.370 nan 0.000 0.456 157 R N 0.437 120.964 120.500 0.045 0.000 2.091 157 R HA -0.150 4.201 4.340 0.019 0.000 0.238 157 R C 2.051 178.371 176.300 0.032 0.000 1.136 157 R CA 1.597 57.708 56.100 0.017 0.000 0.959 157 R CB -0.203 30.084 30.300 -0.022 0.000 0.856 157 R HN 0.120 nan 8.270 nan 0.000 0.437 158 A N 0.121 122.971 122.820 0.050 0.000 1.902 158 A HA -0.232 4.099 4.320 0.019 0.000 0.217 158 A C 2.027 179.652 177.584 0.069 0.000 1.181 158 A CA 1.466 53.531 52.037 0.047 0.000 0.623 158 A CB -0.894 18.137 19.000 0.052 0.000 0.818 158 A HN 0.661 nan 8.150 nan 0.000 0.443 159 Y N 0.536 120.849 120.300 0.022 0.000 2.163 159 Y HA -0.112 4.449 4.550 0.018 0.000 0.288 159 Y C 1.885 177.827 175.900 0.070 0.000 1.136 159 Y CA 1.799 59.928 58.100 0.048 0.000 1.147 159 Y CB -0.406 38.090 38.460 0.060 0.000 0.987 159 Y HN 0.188 nan 8.280 nan 0.000 0.509 160 L N 0.171 121.342 121.223 -0.085 0.000 2.131 160 L HA -0.191 4.160 4.340 0.019 0.000 0.210 160 L C 2.090 178.866 176.870 -0.156 0.000 1.092 160 L CA 1.806 56.558 54.840 -0.147 0.000 0.759 160 L CB -0.465 41.623 42.059 0.047 0.000 0.903 160 L HN 0.311 nan 8.230 nan 0.000 0.435 161 E N -0.670 119.468 120.200 -0.104 0.000 2.385 161 E HA 0.017 4.378 4.350 0.019 0.000 0.194 161 E C 1.702 178.245 176.600 -0.096 0.000 1.013 161 E CA 0.479 56.829 56.400 -0.083 0.000 0.866 161 E CB 0.238 29.908 29.700 -0.051 0.000 0.832 161 E HN 0.524 nan 8.360 nan 0.000 0.500 162 G N 1.144 109.870 108.800 -0.123 0.000 2.601 162 G HA2 -0.022 3.949 3.960 0.019 0.000 0.214 162 G HA3 -0.022 3.949 3.960 0.019 0.000 0.214 162 G C 1.092 175.904 174.900 -0.147 0.000 2.067 162 G CA -0.284 44.755 45.100 -0.101 0.000 0.774 162 G HN 0.089 nan 8.290 nan 0.000 0.729 163 L N 0.808 121.946 121.223 -0.141 0.000 2.081 163 L HA -0.111 4.241 4.340 0.019 0.000 0.212 163 L C 2.735 179.468 176.870 -0.228 0.000 1.080 163 L CA 2.091 56.866 54.840 -0.109 0.000 0.754 163 L CB -0.832 41.279 42.059 0.086 0.000 0.893 163 L HN 0.392 nan 8.230 nan 0.000 0.433 164 c N -1.205 117.041 118.600 -0.590 0.000 2.413 164 c HA -0.171 4.410 4.570 0.019 0.000 0.277 164 c C 2.878 176.859 174.090 -0.181 0.000 1.228 164 c CA 1.620 57.687 56.329 -0.436 0.000 1.731 164 c CB -1.002 41.164 42.510 -0.573 0.000 2.042 164 c HN 0.601 nan 8.230 nan 0.000 0.468 165 V N -0.686 119.123 119.914 -0.176 0.000 2.548 165 V HA -0.101 4.031 4.120 0.019 0.000 0.249 165 V C 2.128 178.146 176.094 -0.127 0.000 1.055 165 V CA 2.277 64.508 62.300 -0.115 0.000 1.065 165 V CB -1.141 30.628 31.823 -0.090 0.000 0.681 165 V HN 0.607 nan 8.190 nan 0.000 0.462 166 E N 2.030 122.150 120.200 -0.133 0.000 2.072 166 E HA -0.143 4.218 4.350 0.019 0.000 0.191 166 E C 2.477 178.958 176.600 -0.198 0.000 0.985 166 E CA 1.793 58.116 56.400 -0.128 0.000 0.801 166 E CB -0.271 29.375 29.700 -0.090 0.000 0.750 166 E HN 0.859 nan 8.360 nan 0.000 0.452 167 S N 1.107 116.661 115.700 -0.243 0.000 2.368 167 S HA -0.134 4.348 4.470 0.019 0.000 0.224 167 S C 2.083 176.170 174.600 -0.855 0.000 1.029 167 S CA 0.647 58.540 58.200 -0.513 0.000 0.988 167 S CB -0.345 62.654 63.200 -0.334 0.000 0.838 167 S HN 0.158 nan 8.310 nan 0.000 0.462 168 L N 1.983 122.942 121.223 -0.440 0.000 2.042 168 L HA 0.055 4.406 4.340 0.019 0.000 0.210 168 L C 2.577 179.289 176.870 -0.264 0.000 1.076 168 L CA 1.614 56.287 54.840 -0.278 0.000 0.749 168 L CB -0.735 41.271 42.059 -0.087 0.000 0.893 168 L HN 0.203 nan 8.230 nan 0.000 0.432 169 R N -0.901 119.464 120.500 -0.225 0.000 2.096 169 R HA -0.154 4.197 4.340 0.019 0.000 0.235 169 R C 2.453 178.640 176.300 -0.188 0.000 1.127 169 R CA 1.501 57.497 56.100 -0.173 0.000 0.968 169 R CB -0.346 29.880 30.300 -0.122 0.000 0.861 169 R HN 0.393 nan 8.270 nan 0.000 0.440 170 R N -0.040 120.318 120.500 -0.237 0.000 2.075 170 R HA -0.151 4.201 4.340 0.019 0.000 0.232 170 R C 1.698 177.947 176.300 -0.084 0.000 1.126 170 R CA 1.402 57.405 56.100 -0.160 0.000 0.963 170 R CB -0.146 30.057 30.300 -0.162 0.000 0.858 170 R HN 0.172 nan 8.270 nan 0.000 0.435 171 Y N 0.913 121.098 120.300 -0.191 0.000 2.224 171 Y HA -0.146 4.414 4.550 0.017 0.000 0.289 171 Y C 2.113 177.643 175.900 -0.617 0.000 1.146 171 Y CA 0.696 58.570 58.100 -0.376 0.000 1.182 171 Y CB -0.686 37.497 38.460 -0.461 0.000 0.983 171 Y HN 0.059 nan 8.280 nan 0.000 0.524 172 L N -0.397 120.626 121.223 -0.334 0.000 2.093 172 L HA -0.190 4.161 4.340 0.019 0.000 0.208 172 L C 2.465 179.148 176.870 -0.312 0.000 1.085 172 L CA 1.675 56.264 54.840 -0.419 0.000 0.755 172 L CB -0.358 41.466 42.059 -0.391 0.000 0.904 172 L HN 0.128 nan 8.230 nan 0.000 0.435 173 E N 0.574 120.651 120.200 -0.205 0.000 2.046 173 E HA -0.166 4.196 4.350 0.019 0.000 0.190 173 E C 1.908 178.440 176.600 -0.113 0.000 0.982 173 E CA 1.248 57.569 56.400 -0.132 0.000 0.800 173 E CB -0.043 29.606 29.700 -0.084 0.000 0.756 173 E HN 0.277 nan 8.360 nan 0.000 0.449 174 N N -0.158 118.488 118.700 -0.089 0.000 2.289 174 N HA -0.054 4.697 4.740 0.019 0.000 0.184 174 N C 1.104 176.583 175.510 -0.051 0.000 1.016 174 N CA 1.394 54.438 53.050 -0.010 0.000 0.872 174 N CB -0.234 38.319 38.487 0.109 0.000 0.973 174 N HN 0.270 nan 8.380 nan 0.000 0.433 175 G N 0.686 109.288 108.800 -0.330 0.000 3.805 175 G HA2 0.032 4.004 3.960 0.019 0.000 0.290 175 G HA3 0.032 4.004 3.960 0.019 0.000 0.290 175 G C 1.093 175.780 174.900 -0.356 0.000 1.077 175 G CA -0.333 44.460 45.100 -0.511 0.000 0.852 175 G HN 0.335 nan 8.290 nan 0.000 0.531 176 K N 0.348 120.620 120.400 -0.214 0.000 2.281 176 K HA -0.101 4.230 4.320 0.019 0.000 0.203 176 K C 1.663 178.215 176.600 -0.080 0.000 1.046 176 K CA 1.335 57.534 56.287 -0.145 0.000 0.938 176 K CB -0.007 32.436 32.500 -0.096 0.000 0.737 176 K HN 0.399 nan 8.250 nan 0.000 0.458 177 E N 1.435 121.603 120.200 -0.053 0.000 2.110 177 E HA -0.183 4.179 4.350 0.019 0.000 0.193 177 E C 1.431 178.022 176.600 -0.015 0.000 0.988 177 E CA 1.977 58.368 56.400 -0.015 0.000 0.804 177 E CB 0.111 29.817 29.700 0.010 0.000 0.745 177 E HN 0.619 nan 8.360 nan 0.000 0.458 178 T N -2.026 112.505 114.554 -0.038 0.000 3.085 178 T HA 0.128 4.490 4.350 0.019 0.000 0.241 178 T C 2.040 176.698 174.700 -0.068 0.000 0.988 178 T CA -0.061 62.008 62.100 -0.052 0.000 1.117 178 T CB -0.490 68.369 68.868 -0.015 0.000 0.978 178 T HN 0.082 nan 8.240 nan 0.000 0.454 179 L N 0.856 122.006 121.223 -0.122 0.000 2.191 179 L HA 0.057 4.408 4.340 0.019 0.000 0.212 179 L C 2.217 179.109 176.870 0.037 0.000 1.103 179 L CA 1.225 56.016 54.840 -0.082 0.000 0.769 179 L CB -0.570 41.275 42.059 -0.355 0.000 0.908 179 L HN 0.362 nan 8.230 nan 0.000 0.438 180 Q N -0.185 119.614 119.800 -0.002 0.000 2.201 180 Q HA 0.176 4.528 4.340 0.019 0.000 0.236 180 Q C 0.072 176.137 176.000 0.109 0.000 0.857 180 Q CA -0.094 55.757 55.803 0.080 0.000 1.025 180 Q CB 0.680 29.423 28.738 0.009 0.000 1.124 180 Q HN 0.236 nan 8.270 nan 0.000 0.473 181 R N 0.757 121.336 120.500 0.132 0.000 2.476 181 R HA 0.607 4.959 4.340 0.019 0.000 0.305 181 R C -1.493 174.955 176.300 0.248 0.000 0.965 181 R CA -0.256 55.928 56.100 0.140 0.000 0.867 181 R CB 1.333 31.683 30.300 0.082 0.000 1.176 181 R HN 0.084 nan 8.270 nan 0.000 0.447 182 A N 3.904 126.873 122.820 0.247 0.000 2.292 182 A HA 0.351 4.683 4.320 0.019 0.000 0.319 182 A C -1.007 176.769 177.584 0.319 0.000 1.206 182 A CA -0.716 51.526 52.037 0.343 0.000 0.835 182 A CB 0.839 19.988 19.000 0.249 0.000 1.164 182 A HN 0.721 nan 8.150 nan 0.000 0.505 183 D N 4.572 125.209 120.400 0.395 0.000 2.329 183 D HA 0.371 5.022 4.640 0.019 0.000 0.232 183 D C -2.417 174.034 176.300 0.252 0.000 1.088 183 D CA -0.972 53.196 54.000 0.279 0.000 0.835 183 D CB 1.670 42.622 40.800 0.253 0.000 1.078 183 D HN 0.336 nan 8.370 nan 0.000 0.495 184 P HA 0.163 nan 4.420 nan 0.000 0.272 184 P C -2.616 174.695 177.300 0.018 0.000 1.230 184 P CA -1.235 61.907 63.100 0.070 0.000 0.788 184 P CB 0.277 32.039 31.700 0.102 0.000 0.949 185 P HA 0.217 nan 4.420 nan 0.000 0.279 185 P C -0.605 176.750 177.300 0.092 0.000 1.239 185 P CA -0.146 62.981 63.100 0.044 0.000 0.789 185 P CB 0.824 32.399 31.700 -0.208 0.000 0.933 186 K N 1.540 122.040 120.400 0.166 0.000 2.227 186 K HA 0.421 4.753 4.320 0.019 0.000 0.280 186 K C 0.569 177.294 176.600 0.208 0.000 1.041 186 K CA -0.324 56.051 56.287 0.146 0.000 0.905 186 K CB 0.774 33.351 32.500 0.129 0.000 1.068 186 K HN 0.507 nan 8.250 nan 0.000 0.470 187 T N -0.057 114.609 114.554 0.186 0.000 2.924 187 T HA 0.536 4.897 4.350 0.019 0.000 0.291 187 T C -0.700 174.196 174.700 0.327 0.000 1.045 187 T CA -0.893 61.352 62.100 0.242 0.000 1.015 187 T CB 1.549 70.487 68.868 0.118 0.000 1.103 187 T HN 0.833 nan 8.240 nan 0.000 0.496 188 H N -1.230 117.952 119.070 0.187 0.000 3.005 188 H HA 0.499 5.066 4.556 0.019 0.000 0.311 188 H C -2.336 173.182 175.328 0.316 0.000 1.366 188 H CA -0.843 55.322 56.048 0.195 0.000 1.210 188 H CB 0.732 30.576 29.762 0.136 0.000 1.894 188 H HN 0.599 nan 8.280 nan 0.000 0.520 189 V N 2.549 122.637 119.914 0.291 0.000 2.417 189 V HA 0.428 4.559 4.120 0.019 0.000 0.291 189 V C 0.589 176.958 176.094 0.459 0.000 1.024 189 V CA -0.096 62.418 62.300 0.357 0.000 0.861 189 V CB 1.444 33.557 31.823 0.484 0.000 0.985 189 V HN 1.001 nan 8.190 nan 0.000 0.436 190 T N 0.773 115.509 114.554 0.304 0.000 2.943 190 T HA 0.532 4.893 4.350 0.019 0.000 0.284 190 T C -0.627 173.912 174.700 -0.269 0.000 1.015 190 T CA -0.620 61.562 62.100 0.137 0.000 1.042 190 T CB 1.788 70.777 68.868 0.202 0.000 1.055 190 T HN 0.701 nan 8.240 nan 0.000 0.500 191 H N 0.903 119.459 119.070 -0.857 0.000 2.547 191 H HA 0.376 4.944 4.556 0.019 0.000 0.342 191 H C -1.457 173.342 175.328 -0.881 0.000 1.048 191 H CA -0.521 54.882 56.048 -1.074 0.000 1.204 191 H CB 0.989 29.572 29.762 -1.965 0.000 1.493 191 H HN 0.872 nan 8.280 nan 0.000 0.511 192 H N 5.195 123.992 119.070 -0.455 0.000 2.970 192 H HA 0.277 4.844 4.556 0.019 0.000 0.315 192 H C -2.501 172.661 175.328 -0.276 0.000 0.992 192 H CA -1.713 54.195 56.048 -0.233 0.000 1.363 192 H CB 1.551 31.194 29.762 -0.197 0.000 1.532 192 H HN 0.461 nan 8.280 nan 0.000 0.514 193 P HA -0.023 nan 4.420 nan 0.000 0.266 193 P C 0.371 177.642 177.300 -0.048 0.000 1.215 193 P CA 0.062 63.140 63.100 -0.037 0.000 0.763 193 P CB 0.876 32.604 31.700 0.047 0.000 0.806 194 I N 1.236 121.757 120.570 -0.083 0.000 2.429 194 I HA 0.007 4.188 4.170 0.019 0.000 0.247 194 I C 1.245 177.327 176.117 -0.058 0.000 1.099 194 I CA 1.505 62.760 61.300 -0.074 0.000 1.422 194 I CB -0.586 37.357 38.000 -0.095 0.000 1.112 194 I HN 0.425 nan 8.210 nan 0.000 0.430 195 S N -1.235 114.432 115.700 -0.055 0.000 2.724 195 S HA 0.261 4.743 4.470 0.019 0.000 0.278 195 S C -0.020 174.557 174.600 -0.037 0.000 1.190 195 S CA -0.608 57.554 58.200 -0.064 0.000 0.860 195 S CB 1.225 64.362 63.200 -0.106 0.000 1.206 195 S HN 0.012 nan 8.310 nan 0.000 0.507 196 D N 0.276 120.639 120.400 -0.061 0.000 2.264 196 D HA 0.040 4.692 4.640 0.019 0.000 0.208 196 D C 1.263 177.673 176.300 0.184 0.000 0.966 196 D CA 1.410 55.429 54.000 0.032 0.000 0.864 196 D CB -0.318 40.496 40.800 0.024 0.000 0.933 196 D HN 0.690 nan 8.370 nan 0.000 0.499 197 H N -0.576 118.481 119.070 -0.022 0.000 2.582 197 H HA 0.265 4.833 4.556 0.019 0.000 0.269 197 H C 0.179 175.480 175.328 -0.044 0.000 0.962 197 H CA 0.095 56.128 56.048 -0.025 0.000 1.230 197 H CB 1.058 30.806 29.762 -0.022 0.000 1.445 197 H HN 0.046 nan 8.280 nan 0.000 0.528 198 E N 1.105 121.337 120.200 0.053 0.000 2.367 198 E HA 0.423 4.784 4.350 0.019 0.000 0.273 198 E C -1.278 175.255 176.600 -0.112 0.000 0.903 198 E CA -0.916 55.458 56.400 -0.043 0.000 0.764 198 E CB 3.572 33.240 29.700 -0.052 0.000 1.252 198 E HN 0.011 nan 8.360 nan 0.000 0.446 199 V N -1.594 118.193 119.914 -0.211 0.000 3.007 199 V HA 0.693 4.825 4.120 0.019 0.000 0.311 199 V C -0.594 175.243 176.094 -0.428 0.000 1.120 199 V CA -0.613 61.479 62.300 -0.346 0.000 0.980 199 V CB 1.994 33.513 31.823 -0.507 0.000 1.033 199 V HN 0.627 nan 8.190 nan 0.000 0.429 200 T N 4.921 119.214 114.554 -0.435 0.000 2.795 200 T HA 0.675 5.037 4.350 0.019 0.000 0.282 200 T C -0.395 174.031 174.700 -0.458 0.000 0.980 200 T CA -0.222 61.647 62.100 -0.385 0.000 1.012 200 T CB 0.862 69.583 68.868 -0.244 0.000 0.936 200 T HN 0.640 nan 8.240 nan 0.000 0.457 201 L N 3.718 124.644 121.223 -0.496 0.000 2.305 201 L HA 0.603 4.954 4.340 0.019 0.000 0.284 201 L C 0.237 177.003 176.870 -0.173 0.000 1.013 201 L CA -0.793 53.796 54.840 -0.419 0.000 0.819 201 L CB 1.565 43.218 42.059 -0.676 0.000 1.227 201 L HN 0.408 nan 8.230 nan 0.000 0.417 202 R N 2.768 123.301 120.500 0.055 0.000 2.439 202 R HA 0.429 4.780 4.340 0.019 0.000 0.310 202 R C -1.281 175.154 176.300 0.225 0.000 0.955 202 R CA -0.423 55.717 56.100 0.066 0.000 0.853 202 R CB 1.688 31.829 30.300 -0.264 0.000 1.171 202 R HN 0.692 nan 8.270 nan 0.000 0.449 203 c N 6.664 125.440 118.600 0.294 0.000 2.265 203 c HA 0.523 5.105 4.570 0.019 0.000 0.332 203 c C -0.901 173.191 174.090 0.003 0.000 1.248 203 c CA -0.612 55.783 56.329 0.110 0.000 1.727 203 c CB -0.691 41.698 42.510 -0.201 0.000 2.348 203 c HN 0.866 nan 8.230 nan 0.000 0.519 204 W N 4.191 125.457 121.300 -0.056 0.000 2.496 204 W HA 0.616 5.287 4.660 0.019 0.000 0.327 204 W C -0.011 176.573 176.519 0.108 0.000 1.086 204 W CA -0.403 56.966 57.345 0.041 0.000 1.222 204 W CB 1.361 30.750 29.460 -0.118 0.000 1.304 204 W HN 0.877 nan 8.180 nan 0.000 0.547 205 A N 4.305 127.399 122.820 0.456 0.000 2.357 205 A HA 0.859 5.191 4.320 0.019 0.000 0.295 205 A C -1.443 176.515 177.584 0.623 0.000 1.121 205 A CA -0.563 51.687 52.037 0.356 0.000 0.742 205 A CB 0.535 19.569 19.000 0.056 0.000 1.181 205 A HN 0.674 nan 8.150 nan 0.000 0.454 206 L N 1.145 122.690 121.223 0.536 0.000 2.350 206 L HA 0.746 5.097 4.340 0.019 0.000 0.260 206 L C 1.202 178.276 176.870 0.340 0.000 1.015 206 L CA -0.371 54.732 54.840 0.439 0.000 0.821 206 L CB 2.081 44.331 42.059 0.319 0.000 1.370 206 L HN 1.244 nan 8.230 nan 0.000 0.416 207 G N 1.375 110.268 108.800 0.155 0.000 2.225 207 G HA2 -0.305 3.667 3.960 0.019 0.000 0.267 207 G HA3 -0.305 3.667 3.960 0.019 0.000 0.267 207 G C -0.269 174.721 174.900 0.150 0.000 1.024 207 G CA 0.753 45.908 45.100 0.091 0.000 0.784 207 G HN 0.531 nan 8.290 nan 0.000 0.507 208 F N -1.572 118.448 119.950 0.117 0.000 2.403 208 F HA 0.862 5.400 4.527 0.019 0.000 0.326 208 F C -0.231 175.774 175.800 0.341 0.000 1.081 208 F CA -2.820 55.222 58.000 0.071 0.000 1.041 208 F CB 1.182 40.017 39.000 -0.275 0.000 1.234 208 F HN 0.180 nan 8.300 nan 0.000 0.503 209 Y N 2.915 123.483 120.300 0.446 0.000 2.436 209 Y HA 0.472 5.034 4.550 0.020 0.000 0.327 209 Y C -2.940 173.268 175.900 0.514 0.000 1.138 209 Y CA -2.513 55.873 58.100 0.476 0.000 1.042 209 Y CB 2.208 40.861 38.460 0.321 0.000 1.302 209 Y HN 0.541 nan 8.280 nan 0.000 0.439 210 P HA 0.161 nan 4.420 nan 0.000 0.282 210 P C -0.061 177.177 177.300 -0.103 0.000 1.286 210 P CA 0.570 63.246 63.100 -0.706 0.000 0.777 210 P CB 0.905 32.259 31.700 -0.577 0.000 1.184 211 A N -0.859 121.656 122.820 -0.508 0.000 1.969 211 A HA -0.111 4.221 4.320 0.019 0.000 0.218 211 A C 1.163 178.725 177.584 -0.038 0.000 1.169 211 A CA 1.039 52.726 52.037 -0.583 0.000 0.635 211 A CB -1.141 17.053 19.000 -1.344 0.000 0.810 211 A HN 0.598 nan 8.150 nan 0.000 0.445 212 E N -0.036 120.096 120.200 -0.113 0.000 2.480 212 E HA 0.345 4.707 4.350 0.019 0.000 0.258 212 E C -0.505 176.092 176.600 -0.004 0.000 0.984 212 E CA 0.533 56.885 56.400 -0.081 0.000 0.930 212 E CB -0.050 29.563 29.700 -0.145 0.000 0.936 212 E HN 0.424 nan 8.360 nan 0.000 0.466 213 I N 2.773 123.328 120.570 -0.025 0.000 2.947 213 I HA 0.321 4.503 4.170 0.019 0.000 0.301 213 I C -1.419 174.647 176.117 -0.084 0.000 1.453 213 I CA -0.366 60.892 61.300 -0.070 0.000 0.984 213 I CB 2.248 40.080 38.000 -0.281 0.000 1.333 213 I HN 0.453 nan 8.210 nan 0.000 0.475 214 T N 6.421 120.921 114.554 -0.090 0.000 2.881 214 T HA 0.589 4.951 4.350 0.019 0.000 0.291 214 T C -0.974 173.680 174.700 -0.078 0.000 0.990 214 T CA -0.380 61.678 62.100 -0.070 0.000 0.976 214 T CB 1.146 69.983 68.868 -0.053 0.000 0.970 214 T HN 0.278 nan 8.240 nan 0.000 0.438 215 L N 4.019 125.198 121.223 -0.073 0.000 2.349 215 L HA 0.737 5.089 4.340 0.019 0.000 0.278 215 L C 0.120 176.953 176.870 -0.062 0.000 0.996 215 L CA -0.772 54.012 54.840 -0.092 0.000 0.825 215 L CB 1.980 43.982 42.059 -0.095 0.000 1.243 215 L HN 0.768 nan 8.230 nan 0.000 0.412 216 T N -2.124 112.385 114.554 -0.076 0.000 2.916 216 T HA 0.539 4.901 4.350 0.019 0.000 0.305 216 T C -1.329 173.370 174.700 -0.002 0.000 1.119 216 T CA -0.726 61.382 62.100 0.012 0.000 1.008 216 T CB 1.442 70.341 68.868 0.052 0.000 1.129 216 T HN 0.381 nan 8.240 nan 0.000 0.480 217 W N 0.951 122.340 121.300 0.147 0.000 2.551 217 W HA 0.626 5.297 4.660 0.019 0.000 0.330 217 W C 0.223 176.850 176.519 0.180 0.000 1.063 217 W CA -0.555 56.901 57.345 0.186 0.000 1.222 217 W CB 1.916 31.489 29.460 0.188 0.000 1.349 217 W HN 0.652 nan 8.180 nan 0.000 0.536 218 Q N 2.364 122.473 119.800 0.515 0.000 2.375 218 Q HA 0.454 4.806 4.340 0.019 0.000 0.271 218 Q C -0.803 175.263 176.000 0.111 0.000 1.074 218 Q CA -1.245 54.722 55.803 0.274 0.000 0.808 218 Q CB 2.872 31.774 28.738 0.274 0.000 1.327 218 Q HN 0.379 nan 8.270 nan 0.000 0.441 219 R N 2.356 122.793 120.500 -0.104 0.000 2.388 219 R HA 0.158 4.510 4.340 0.019 0.000 0.314 219 R C -1.070 175.110 176.300 -0.200 0.000 0.959 219 R CA -0.129 55.714 56.100 -0.429 0.000 0.851 219 R CB 0.549 30.513 30.300 -0.560 0.000 1.168 219 R HN 0.676 nan 8.270 nan 0.000 0.472 220 D N 3.675 123.987 120.400 -0.146 0.000 2.837 220 D HA -0.188 4.463 4.640 0.019 0.000 0.230 220 D C 0.736 177.024 176.300 -0.020 0.000 1.152 220 D CA 1.875 55.840 54.000 -0.058 0.000 0.736 220 D CB -1.096 39.666 40.800 -0.063 0.000 1.084 220 D HN 1.082 nan 8.370 nan 0.000 0.429 221 G N -0.018 108.789 108.800 0.010 0.000 2.179 221 G HA2 -0.351 3.620 3.960 0.019 0.000 0.260 221 G HA3 -0.351 3.620 3.960 0.019 0.000 0.260 221 G C 0.056 174.955 174.900 -0.002 0.000 0.977 221 G CA 0.541 45.654 45.100 0.022 0.000 0.641 221 G HN 0.638 nan 8.290 nan 0.000 0.533 222 E N 1.175 121.370 120.200 -0.010 0.000 2.151 222 E HA 0.401 4.763 4.350 0.019 0.000 0.275 222 E C -0.602 176.007 176.600 0.014 0.000 0.936 222 E CA -0.879 55.515 56.400 -0.010 0.000 0.777 222 E CB 0.568 30.256 29.700 -0.020 0.000 1.108 222 E HN 0.198 nan 8.360 nan 0.000 0.401 223 D N 4.007 124.417 120.400 0.017 0.000 2.493 223 D HA -0.035 4.616 4.640 0.019 0.000 0.240 223 D C 0.038 176.380 176.300 0.070 0.000 1.142 223 D CA 0.443 54.474 54.000 0.051 0.000 0.872 223 D CB 0.951 41.766 40.800 0.025 0.000 1.173 223 D HN 0.470 nan 8.370 nan 0.000 0.467 224 Q N 1.654 121.530 119.800 0.127 0.000 2.268 224 Q HA 0.070 4.421 4.340 0.019 0.000 0.289 224 Q C 1.178 177.250 176.000 0.120 0.000 0.893 224 Q CA -0.132 55.747 55.803 0.127 0.000 1.057 224 Q CB 0.261 29.112 28.738 0.188 0.000 1.173 224 Q HN 0.422 nan 8.270 nan 0.000 0.449 225 T N 1.061 115.669 114.554 0.089 0.000 2.620 225 T HA -0.258 4.104 4.350 0.019 0.000 0.267 225 T C 1.602 176.338 174.700 0.059 0.000 1.044 225 T CA 1.744 63.886 62.100 0.070 0.000 1.161 225 T CB 0.097 68.990 68.868 0.042 0.000 0.862 225 T HN 0.488 nan 8.240 nan 0.000 0.438 226 Q N 0.454 120.282 119.800 0.047 0.000 2.364 226 Q HA -0.033 4.319 4.340 0.019 0.000 0.207 226 Q C 1.011 177.035 176.000 0.039 0.000 0.970 226 Q CA 0.778 56.602 55.803 0.035 0.000 0.888 226 Q CB 0.124 28.877 28.738 0.027 0.000 0.951 226 Q HN 0.526 nan 8.270 nan 0.000 0.469 227 D N 0.386 120.819 120.400 0.055 0.000 2.462 227 D HA 0.095 4.747 4.640 0.019 0.000 0.221 227 D C -0.425 175.910 176.300 0.059 0.000 1.173 227 D CA 0.234 54.264 54.000 0.051 0.000 0.831 227 D CB 0.889 41.722 40.800 0.056 0.000 1.001 227 D HN -0.001 nan 8.370 nan 0.000 0.499 228 T N 0.708 115.313 114.554 0.086 0.000 2.797 228 T HA 0.185 4.546 4.350 0.019 0.000 0.279 228 T C -0.091 174.668 174.700 0.099 0.000 0.991 228 T CA -0.532 61.643 62.100 0.125 0.000 0.979 228 T CB 2.643 71.645 68.868 0.224 0.000 0.943 228 T HN -0.075 nan 8.240 nan 0.000 0.444 229 E N 2.868 123.139 120.200 0.118 0.000 2.130 229 E HA 0.332 4.693 4.350 0.019 0.000 0.284 229 E C -1.277 175.357 176.600 0.056 0.000 1.018 229 E CA -0.622 55.833 56.400 0.092 0.000 0.817 229 E CB 0.476 30.273 29.700 0.161 0.000 1.078 229 E HN 0.257 nan 8.360 nan 0.000 0.396 230 L N 6.218 127.399 121.223 -0.070 0.000 2.319 230 L HA 0.244 4.595 4.340 0.019 0.000 0.281 230 L C -0.478 176.186 176.870 -0.343 0.000 1.005 230 L CA -0.746 53.991 54.840 -0.171 0.000 0.828 230 L CB 1.551 43.562 42.059 -0.080 0.000 1.227 230 L HN 0.368 nan 8.230 nan 0.000 0.415 231 V N 1.113 120.634 119.914 -0.655 0.000 2.785 231 V HA 0.485 4.616 4.120 0.019 0.000 0.300 231 V C 0.328 176.201 176.094 -0.367 0.000 1.062 231 V CA -0.879 61.038 62.300 -0.638 0.000 1.029 231 V CB 1.281 32.453 31.823 -1.085 0.000 1.024 231 V HN 0.854 nan 8.190 nan 0.000 0.477 232 E N 1.959 122.014 120.200 -0.240 0.000 2.413 232 E HA 0.114 4.476 4.350 0.019 0.000 0.263 232 E C -0.090 176.455 176.600 -0.092 0.000 1.015 232 E CA -0.359 55.961 56.400 -0.133 0.000 0.916 232 E CB 0.624 30.270 29.700 -0.091 0.000 0.947 232 E HN 0.884 nan 8.360 nan 0.000 0.440 233 T N 5.014 119.553 114.554 -0.024 0.000 2.908 233 T HA 0.066 4.428 4.350 0.019 0.000 0.301 233 T C 0.051 174.813 174.700 0.103 0.000 1.019 233 T CA 0.180 62.324 62.100 0.074 0.000 1.152 233 T CB 0.104 69.024 68.868 0.087 0.000 0.966 233 T HN 0.457 nan 8.240 nan 0.000 0.540 234 R N 3.454 124.050 120.500 0.160 0.000 2.750 234 R HA 0.603 4.955 4.340 0.019 0.000 0.281 234 R C -3.221 173.185 176.300 0.177 0.000 0.972 234 R CA -2.469 53.724 56.100 0.154 0.000 0.912 234 R CB 1.525 31.874 30.300 0.082 0.000 1.187 234 R HN 0.279 nan 8.270 nan 0.000 0.464 235 P HA 0.118 nan 4.420 nan 0.000 0.280 235 P C -0.211 176.986 177.300 -0.171 0.000 1.244 235 P CA -0.243 62.726 63.100 -0.217 0.000 0.784 235 P CB 1.829 33.432 31.700 -0.162 0.000 0.913 236 A N 2.952 125.617 122.820 -0.258 0.000 2.021 236 A HA 0.341 4.672 4.320 0.019 0.000 0.216 236 A C 1.634 179.148 177.584 -0.117 0.000 1.163 236 A CA 1.294 53.251 52.037 -0.134 0.000 0.676 236 A CB -1.131 17.792 19.000 -0.128 0.000 0.818 236 A HN 0.687 nan 8.150 nan 0.000 0.453 237 G N -0.003 108.698 108.800 -0.166 0.000 2.195 237 G HA2 -0.227 3.744 3.960 0.019 0.000 0.224 237 G HA3 -0.227 3.744 3.960 0.019 0.000 0.224 237 G C 0.130 174.966 174.900 -0.107 0.000 0.990 237 G CA 0.682 45.713 45.100 -0.114 0.000 0.639 237 G HN 0.839 nan 8.290 nan 0.000 0.514 238 D N -0.475 119.850 120.400 -0.125 0.000 2.593 238 D HA 0.377 5.028 4.640 0.019 0.000 0.241 238 D C 1.173 177.407 176.300 -0.111 0.000 1.257 238 D CA 0.302 54.245 54.000 -0.096 0.000 0.828 238 D CB -0.114 40.643 40.800 -0.071 0.000 1.049 238 D HN 1.098 nan 8.370 nan 0.000 0.490 239 R N -1.342 119.065 120.500 -0.155 0.000 3.218 239 R HA -0.226 4.125 4.340 0.019 0.000 0.397 239 R C -0.348 175.841 176.300 -0.184 0.000 0.440 239 R CA 1.684 57.704 56.100 -0.133 0.000 1.454 239 R CB -2.807 27.430 30.300 -0.104 0.000 1.907 239 R HN 0.314 nan 8.270 nan 0.000 0.306 240 T N -1.406 113.008 114.554 -0.234 0.000 2.824 240 T HA 0.685 5.046 4.350 0.019 0.000 0.277 240 T C 0.098 174.391 174.700 -0.678 0.000 0.975 240 T CA -0.335 61.627 62.100 -0.230 0.000 0.966 240 T CB 0.858 69.669 68.868 -0.096 0.000 1.054 240 T HN 0.203 nan 8.240 nan 0.000 0.533 241 F N -0.389 119.276 119.950 -0.474 0.000 2.618 241 F HA 0.617 5.156 4.527 0.019 0.000 0.332 241 F C 0.435 175.721 175.800 -0.857 0.000 1.061 241 F CA -1.019 56.597 58.000 -0.640 0.000 0.974 241 F CB 2.243 40.832 39.000 -0.685 0.000 1.310 241 F HN 0.582 nan 8.300 nan 0.000 0.491 242 Q N 0.793 120.514 119.800 -0.132 0.000 2.456 242 Q HA 0.656 5.008 4.340 0.019 0.000 0.283 242 Q C -1.469 174.765 176.000 0.389 0.000 1.084 242 Q CA -1.314 54.623 55.803 0.225 0.000 0.801 242 Q CB 3.828 32.732 28.738 0.276 0.000 1.434 242 Q HN 0.535 nan 8.270 nan 0.000 0.419 243 K N 1.273 121.960 120.400 0.479 0.000 2.610 243 K HA 0.459 4.790 4.320 0.019 0.000 0.278 243 K C -2.062 174.640 176.600 0.171 0.000 0.964 243 K CA -0.582 55.840 56.287 0.224 0.000 0.859 243 K CB 1.872 34.519 32.500 0.245 0.000 1.434 243 K HN 0.777 nan 8.250 nan 0.000 0.410 244 W N 0.839 122.043 121.300 -0.160 0.000 3.118 244 W HA 0.807 5.478 4.660 0.019 0.000 0.328 244 W C -1.995 174.402 176.519 -0.204 0.000 1.239 244 W CA -1.069 56.065 57.345 -0.351 0.000 1.176 244 W CB 1.369 30.244 29.460 -0.975 0.000 1.433 244 W HN 0.685 nan 8.180 nan 0.000 0.562 245 A N 1.477 124.519 122.820 0.371 0.000 2.374 245 A HA 0.868 5.199 4.320 0.019 0.000 0.305 245 A C -1.286 176.686 177.584 0.645 0.000 1.053 245 A CA -0.477 51.811 52.037 0.419 0.000 0.726 245 A CB 1.284 20.432 19.000 0.248 0.000 1.229 245 A HN 1.279 nan 8.150 nan 0.000 0.431 246 A N 1.068 124.208 122.820 0.533 0.000 2.413 246 A HA 0.887 5.218 4.320 0.019 0.000 0.307 246 A C -1.018 176.549 177.584 -0.028 0.000 1.087 246 A CA -0.657 51.511 52.037 0.218 0.000 0.750 246 A CB 1.723 20.767 19.000 0.073 0.000 1.296 246 A HN 2.106 nan 8.150 nan 0.000 0.423 247 V N 1.782 121.468 119.914 -0.379 0.000 2.888 247 V HA 0.589 4.721 4.120 0.019 0.000 0.309 247 V C -1.205 174.615 176.094 -0.457 0.000 1.114 247 V CA -0.485 61.560 62.300 -0.425 0.000 0.940 247 V CB 2.233 33.667 31.823 -0.648 0.000 1.021 247 V HN 0.837 nan 8.190 nan 0.000 0.426 248 V N 6.765 126.493 119.914 -0.310 0.000 2.406 248 V HA 0.555 4.687 4.120 0.019 0.000 0.272 248 V C 0.066 175.955 176.094 -0.341 0.000 1.043 248 V CA -0.017 62.107 62.300 -0.293 0.000 0.915 248 V CB 1.323 33.046 31.823 -0.166 0.000 0.988 248 V HN 0.921 nan 8.190 nan 0.000 0.466 249 V N 4.036 123.684 119.914 -0.443 0.000 2.769 249 V HA 0.760 4.892 4.120 0.019 0.000 0.312 249 V C -2.814 173.146 176.094 -0.222 0.000 1.061 249 V CA -2.938 59.092 62.300 -0.449 0.000 0.931 249 V CB 2.062 33.325 31.823 -0.934 0.000 1.010 249 V HN 0.637 nan 8.190 nan 0.000 0.433 250 P HA 0.161 nan 4.420 nan 0.000 0.269 250 P C -0.012 177.271 177.300 -0.027 0.000 1.209 250 P CA 0.314 63.395 63.100 -0.031 0.000 0.776 250 P CB 0.580 32.287 31.700 0.012 0.000 0.876 251 S N 2.180 117.878 115.700 -0.005 0.000 2.552 251 S HA 0.290 4.771 4.470 0.019 0.000 0.289 251 S C 1.544 176.168 174.600 0.040 0.000 1.304 251 S CA 1.127 59.340 58.200 0.022 0.000 1.063 251 S CB -1.231 61.996 63.200 0.045 0.000 0.848 251 S HN 0.876 nan 8.310 nan 0.000 0.499 252 G N 3.933 112.773 108.800 0.067 0.000 2.234 252 G HA2 -0.232 3.740 3.960 0.019 0.000 0.260 252 G HA3 -0.232 3.740 3.960 0.019 0.000 0.260 252 G C 0.346 175.304 174.900 0.096 0.000 0.987 252 G CA 0.547 45.695 45.100 0.080 0.000 0.625 252 G HN 0.716 nan 8.290 nan 0.000 0.532 253 E N 0.109 120.368 120.200 0.098 0.000 2.465 253 E HA 0.267 4.629 4.350 0.019 0.000 0.195 253 E C 1.620 178.353 176.600 0.223 0.000 1.028 253 E CA 0.058 56.550 56.400 0.154 0.000 0.899 253 E CB 0.141 29.947 29.700 0.176 0.000 1.032 253 E HN 0.571 nan 8.360 nan 0.000 0.468 254 E N 0.770 121.068 120.200 0.164 0.000 2.171 254 E HA -0.213 4.149 4.350 0.019 0.000 0.197 254 E C 1.587 178.377 176.600 0.316 0.000 0.997 254 E CA 0.964 57.476 56.400 0.187 0.000 0.810 254 E CB 0.075 29.935 29.700 0.268 0.000 0.738 254 E HN 0.109 nan 8.360 nan 0.000 0.467 255 Q N -0.043 119.920 119.800 0.270 0.000 2.488 255 Q HA 0.015 4.367 4.340 0.019 0.000 0.211 255 Q C 1.298 177.432 176.000 0.222 0.000 0.967 255 Q CA 0.602 56.546 55.803 0.236 0.000 0.926 255 Q CB 0.167 29.002 28.738 0.160 0.000 0.992 255 Q HN 0.312 nan 8.270 nan 0.000 0.506 256 R N -0.655 119.998 120.500 0.255 0.000 2.310 256 R HA 0.070 4.421 4.340 0.019 0.000 0.202 256 R C -0.230 176.094 176.300 0.040 0.000 0.933 256 R CA 0.139 56.309 56.100 0.116 0.000 1.054 256 R CB 0.387 30.706 30.300 0.032 0.000 0.985 256 R HN 0.132 nan 8.270 nan 0.000 0.489 257 Y N 0.456 120.853 120.300 0.162 0.000 2.377 257 Y HA 0.235 4.796 4.550 0.019 0.000 0.339 257 Y C 0.525 176.675 175.900 0.417 0.000 1.011 257 Y CA -0.894 57.365 58.100 0.265 0.000 1.093 257 Y CB 1.971 40.497 38.460 0.111 0.000 1.201 257 Y HN -0.133 nan 8.280 nan 0.000 0.455 258 T N -0.758 114.129 114.554 0.555 0.000 2.886 258 T HA 0.436 4.797 4.350 0.019 0.000 0.292 258 T C -0.985 173.657 174.700 -0.097 0.000 1.012 258 T CA -0.806 61.425 62.100 0.219 0.000 0.982 258 T CB 0.933 69.814 68.868 0.023 0.000 1.018 258 T HN 0.787 nan 8.240 nan 0.000 0.451 259 c N 4.746 122.989 118.600 -0.595 0.000 2.330 259 c HA 0.582 5.163 4.570 0.019 0.000 0.344 259 c C -0.246 173.420 174.090 -0.706 0.000 1.273 259 c CA -0.324 55.420 56.329 -0.975 0.000 1.879 259 c CB -0.858 40.884 42.510 -1.279 0.000 2.376 259 c HN 0.984 nan 8.230 nan 0.000 0.534 260 H N 4.249 123.147 119.070 -0.287 0.000 2.466 260 H HA 0.550 5.117 4.556 0.019 0.000 0.338 260 H C -0.732 174.502 175.328 -0.156 0.000 1.091 260 H CA -0.283 55.670 56.048 -0.158 0.000 1.207 260 H CB 1.808 31.512 29.762 -0.095 0.000 1.466 260 H HN 0.520 nan 8.280 nan 0.000 0.493 261 V N 3.832 123.726 119.914 -0.033 0.000 2.540 261 V HA 0.267 4.399 4.120 0.019 0.000 0.302 261 V C -0.325 175.756 176.094 -0.022 0.000 1.035 261 V CA -0.811 61.454 62.300 -0.058 0.000 0.873 261 V CB 2.056 33.828 31.823 -0.086 0.000 0.992 261 V HN 0.723 nan 8.190 nan 0.000 0.428 262 Q N 2.948 122.729 119.800 -0.032 0.000 2.321 262 Q HA 0.691 5.042 4.340 0.019 0.000 0.270 262 Q C -1.341 174.662 176.000 0.005 0.000 1.032 262 Q CA -0.684 55.111 55.803 -0.014 0.000 0.784 262 Q CB 2.811 31.532 28.738 -0.028 0.000 1.264 262 Q HN 0.893 nan 8.270 nan 0.000 0.448 263 H N -0.069 118.948 119.070 -0.088 0.000 3.085 263 H HA 0.063 4.631 4.556 0.019 0.000 0.356 263 H C 0.041 175.345 175.328 -0.039 0.000 1.178 263 H CA -0.437 55.556 56.048 -0.091 0.000 1.214 263 H CB 1.415 31.101 29.762 -0.127 0.000 1.881 263 H HN 0.741 nan 8.280 nan 0.000 0.538 264 E N 1.967 121.871 120.200 -0.493 0.000 2.333 264 E HA -0.062 4.299 4.350 0.019 0.000 0.198 264 E C 1.304 177.882 176.600 -0.037 0.000 1.007 264 E CA 1.086 57.348 56.400 -0.230 0.000 0.845 264 E CB 0.019 29.567 29.700 -0.252 0.000 0.766 264 E HN 0.639 nan 8.360 nan 0.000 0.507 265 G N 0.983 109.890 108.800 0.179 0.000 2.920 265 G HA2 0.090 4.061 3.960 0.019 0.000 0.208 265 G HA3 0.090 4.061 3.960 0.019 0.000 0.208 265 G C 0.403 175.424 174.900 0.201 0.000 1.159 265 G CA -0.191 45.091 45.100 0.304 0.000 0.784 265 G HN 0.095 nan 8.290 nan 0.000 0.535 266 L N 1.237 122.556 121.223 0.160 0.000 2.296 266 L HA 0.299 4.650 4.340 0.019 0.000 0.286 266 L C -0.951 175.952 176.870 0.054 0.000 1.023 266 L CA -1.974 52.922 54.840 0.094 0.000 0.812 266 L CB 2.306 44.414 42.059 0.083 0.000 1.223 266 L HN -0.083 nan 8.230 nan 0.000 0.421 267 P HA -0.132 nan 4.420 nan 0.000 0.218 267 P C -0.293 177.019 177.300 0.020 0.000 1.148 267 P CA 1.396 64.513 63.100 0.029 0.000 0.822 267 P CB 0.153 31.870 31.700 0.028 0.000 0.784 268 K N -1.432 118.981 120.400 0.023 0.000 2.527 268 K HA 0.503 4.835 4.320 0.019 0.000 0.260 268 K C -3.447 173.166 176.600 0.022 0.000 0.937 268 K CA -2.730 53.568 56.287 0.018 0.000 0.826 268 K CB 0.277 32.788 32.500 0.018 0.000 1.359 268 K HN -0.258 nan 8.250 nan 0.000 0.434 269 P HA 0.123 nan 4.420 nan 0.000 0.266 269 P C -0.518 176.802 177.300 0.033 0.000 1.193 269 P CA -0.081 63.036 63.100 0.028 0.000 0.770 269 P CB 0.409 32.128 31.700 0.033 0.000 0.836 270 L N 1.919 123.153 121.223 0.019 0.000 2.334 270 L HA 0.477 4.828 4.340 0.019 0.000 0.275 270 L C 0.343 177.189 176.870 -0.040 0.000 1.036 270 L CA -0.339 54.500 54.840 -0.003 0.000 0.807 270 L CB 1.584 43.633 42.059 -0.015 0.000 1.231 270 L HN 0.271 nan 8.230 nan 0.000 0.438 271 T N 3.399 117.910 114.554 -0.071 0.000 2.809 271 T HA 0.680 5.041 4.350 0.019 0.000 0.284 271 T C -0.556 174.051 174.700 -0.156 0.000 0.992 271 T CA -0.411 61.567 62.100 -0.202 0.000 0.957 271 T CB 1.350 70.146 68.868 -0.121 0.000 0.942 271 T HN 0.125 nan 8.240 nan 0.000 0.439 272 L N 2.797 123.892 121.223 -0.213 0.000 2.333 272 L HA 0.754 5.105 4.340 0.019 0.000 0.263 272 L C 0.235 177.088 176.870 -0.030 0.000 1.014 272 L CA -0.810 53.975 54.840 -0.093 0.000 0.820 272 L CB 1.875 43.891 42.059 -0.072 0.000 1.352 272 L HN 0.444 nan 8.230 nan 0.000 0.421 273 R N -0.397 120.161 120.500 0.096 0.000 2.799 273 R HA 0.289 4.641 4.340 0.019 0.000 0.270 273 R C -1.557 174.937 176.300 0.324 0.000 1.010 273 R CA -0.813 55.432 56.100 0.241 0.000 0.916 273 R CB 2.035 32.445 30.300 0.184 0.000 1.228 273 R HN 0.745 nan 8.270 nan 0.000 0.469 274 W N 3.175 124.605 121.300 0.217 0.000 2.264 274 W HA 0.025 4.696 4.660 0.019 0.000 0.331 274 W C -0.960 175.628 176.519 0.115 0.000 1.364 274 W CA 0.298 57.751 57.345 0.180 0.000 1.253 274 W CB 0.772 30.345 29.460 0.189 0.000 1.215 274 W HN 0.382 nan 8.180 nan 0.000 0.561 275 E N 8.038 127.861 120.200 -0.628 0.000 2.267 275 E HA 0.207 4.569 4.350 0.019 0.000 0.241 275 E C -1.574 174.254 176.600 -1.286 0.000 0.950 275 E CA -1.546 54.412 56.400 -0.735 0.000 0.776 275 E CB 0.658 30.160 29.700 -0.330 0.000 1.207 275 E HN 0.394 nan 8.360 nan 0.000 0.436 276 P HA 0.000 nan 4.420 nan 0.000 0.216 276 P CA 0.000 62.555 63.100 -0.908 0.000 0.800 276 P CB 0.000 31.436 31.700 -0.439 0.000 0.726