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 3h7v_1_A DATA FIRST_RESID 1 DATA SEQUENCE LRWQWRIYEE PLQEPLTTAQ GVWRSRSGIY LRLEDEQGQV GYGEIAPLPG DATA SEQUENCE WGSETLNADI ALCQQLPGHL TPEIXATIPE ALPAAQFGFA TAWQSVGRLP DATA SEQUENCE YRVRPWPICA LLGSGQAALE QWQQSWQRGQ TTFKWKVGVX SPEEEQAILK DATA SEQUENCE ALLAALPPGA KLRLDANGSW DRATANRWFA WLDRHGNGKI EYVEQPLPPD DATA SEQUENCE QWQALLSLAQ TVTTAIALDE SVVSAAEVQR WVDRGWPGFF VIKTALFGDP DATA SEQUENCE DSLSLLLRRG LEPQRLVFSS ALEGAIARTA IFHLLETWQP CHALGFGVDR DATA SEQUENCE WRSAPLLTTL TAYERLWERL 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 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 177.040 176.870 0.283 0.000 1.165 1 L CA 0.000 54.952 54.840 0.187 0.000 0.813 1 L CB 0.000 42.090 42.059 0.051 0.000 0.961 2 R N 1.300 121.927 120.500 0.212 0.000 2.560 2 R HA 0.741 5.080 4.340 -0.001 0.000 0.270 2 R C -0.862 175.644 176.300 0.343 0.000 1.074 2 R CA -0.199 56.057 56.100 0.260 0.000 1.140 2 R CB 0.892 31.262 30.300 0.118 0.000 1.073 2 R HN 0.942 nan 8.270 nan 0.000 0.527 3 W N 0.016 121.375 121.300 0.098 0.000 3.025 3 W HA 0.536 5.195 4.660 -0.001 0.000 0.343 3 W C -1.539 175.073 176.519 0.155 0.000 1.246 3 W CA -0.782 56.620 57.345 0.095 0.000 1.178 3 W CB 0.952 30.518 29.460 0.177 0.000 1.463 3 W HN 0.444 nan 8.180 nan 0.000 0.578 4 Q N 1.402 121.329 119.800 0.212 0.000 2.501 4 Q HA 0.509 4.849 4.340 -0.001 0.000 0.288 4 Q C -1.198 175.150 176.000 0.579 0.000 1.051 4 Q CA -0.728 55.161 55.803 0.143 0.000 0.788 4 Q CB 3.327 32.216 28.738 0.250 0.000 1.469 4 Q HN 0.552 nan 8.270 nan 0.000 0.416 5 W N 0.286 121.820 121.300 0.389 0.000 3.127 5 W HA 0.767 5.426 4.660 -0.002 0.000 0.330 5 W C -1.749 174.980 176.519 0.351 0.000 1.187 5 W CA -0.708 56.942 57.345 0.510 0.000 1.198 5 W CB 1.301 31.039 29.460 0.464 0.000 1.408 5 W HN 0.591 nan 8.180 nan 0.000 0.529 6 R N 2.866 123.629 120.500 0.440 0.000 2.604 6 R HA 0.514 4.853 4.340 -0.001 0.000 0.281 6 R C -0.689 175.770 176.300 0.266 0.000 1.020 6 R CA -1.049 55.047 56.100 -0.007 0.000 0.899 6 R CB 3.536 33.635 30.300 -0.335 0.000 1.205 6 R HN 0.646 nan 8.270 nan 0.000 0.450 7 I N 2.717 123.384 120.570 0.162 0.000 2.764 7 I HA 0.300 4.470 4.170 -0.001 0.000 0.294 7 I C -1.006 175.166 176.117 0.091 0.000 1.045 7 I CA -0.339 61.064 61.300 0.172 0.000 1.340 7 I CB 0.618 38.723 38.000 0.176 0.000 1.436 7 I HN 0.617 nan 8.210 nan 0.000 0.567 8 Y N 3.619 123.884 120.300 -0.059 0.000 2.524 8 Y HA 0.621 5.171 4.550 -0.001 0.000 0.347 8 Y C -1.225 174.654 175.900 -0.034 0.000 1.005 8 Y CA -1.392 56.666 58.100 -0.070 0.000 1.025 8 Y CB 0.981 39.331 38.460 -0.184 0.000 1.275 8 Y HN 0.555 nan 8.280 nan 0.000 0.460 9 E N 3.008 123.335 120.200 0.212 0.000 2.373 9 E HA 0.216 4.565 4.350 -0.001 0.000 0.251 9 E C -1.777 174.947 176.600 0.207 0.000 0.923 9 E CA -0.424 56.058 56.400 0.136 0.000 0.798 9 E CB 1.108 30.848 29.700 0.066 0.000 1.303 9 E HN 0.853 nan 8.360 nan 0.000 0.412 10 E N 5.055 125.421 120.200 0.277 0.000 2.133 10 E HA 0.369 4.718 4.350 -0.001 0.000 0.274 10 E C -2.470 174.223 176.600 0.155 0.000 0.930 10 E CA -2.589 53.932 56.400 0.201 0.000 0.770 10 E CB 1.431 31.250 29.700 0.199 0.000 1.104 10 E HN 0.263 nan 8.360 nan 0.000 0.403 11 P HA 0.035 nan 4.420 nan 0.000 0.271 11 P C -0.616 176.754 177.300 0.117 0.000 1.216 11 P CA 0.074 63.241 63.100 0.111 0.000 0.776 11 P CB 0.541 32.292 31.700 0.085 0.000 0.881 12 L N 2.246 123.552 121.223 0.138 0.000 2.436 12 L HA 0.135 4.474 4.340 -0.001 0.000 0.265 12 L C 2.133 179.068 176.870 0.109 0.000 1.168 12 L CA -0.025 54.907 54.840 0.154 0.000 0.815 12 L CB 0.176 42.369 42.059 0.224 0.000 1.109 12 L HN 0.494 nan 8.230 nan 0.000 0.462 13 Q N 1.233 121.081 119.800 0.080 0.000 2.226 13 Q HA -0.129 4.211 4.340 -0.001 0.000 0.204 13 Q C -0.392 175.610 176.000 0.004 0.000 0.975 13 Q CA 1.340 57.155 55.803 0.020 0.000 0.866 13 Q CB 0.368 29.091 28.738 -0.024 0.000 0.915 13 Q HN 0.725 nan 8.270 nan 0.000 0.440 14 E N -0.986 119.231 120.200 0.029 0.000 2.380 14 E HA 0.351 4.701 4.350 -0.001 0.000 0.281 14 E C -2.866 173.844 176.600 0.183 0.000 0.999 14 E CA -2.220 54.205 56.400 0.041 0.000 0.800 14 E CB 1.210 30.872 29.700 -0.063 0.000 1.228 14 E HN -0.138 nan 8.360 nan 0.000 0.436 15 P HA -0.015 nan 4.420 nan 0.000 0.266 15 P C -0.828 176.719 177.300 0.411 0.000 1.193 15 P CA -0.245 63.010 63.100 0.258 0.000 0.770 15 P CB 0.671 32.469 31.700 0.164 0.000 0.836 16 L N 3.110 124.552 121.223 0.364 0.000 2.356 16 L HA 0.492 4.831 4.340 -0.001 0.000 0.277 16 L C -0.551 176.437 176.870 0.197 0.000 0.996 16 L CA 0.046 55.036 54.840 0.249 0.000 0.822 16 L CB 1.850 43.908 42.059 -0.002 0.000 1.256 16 L HN 0.280 nan 8.230 nan 0.000 0.413 17 T N 3.254 117.892 114.554 0.140 0.000 2.829 17 T HA 0.752 5.102 4.350 -0.001 0.000 0.280 17 T C -0.124 174.631 174.700 0.091 0.000 0.999 17 T CA -0.297 61.865 62.100 0.104 0.000 0.983 17 T CB 1.449 70.359 68.868 0.071 0.000 0.968 17 T HN 0.812 nan 8.240 nan 0.000 0.446 18 T N -0.994 113.633 114.554 0.121 0.000 2.742 18 T HA 0.717 5.066 4.350 -0.001 0.000 0.282 18 T C 1.230 175.966 174.700 0.060 0.000 1.025 18 T CA -0.385 61.786 62.100 0.119 0.000 1.020 18 T CB 1.187 70.210 68.868 0.259 0.000 1.317 18 T HN 0.404 nan 8.240 nan 0.000 0.538 19 A N -0.474 122.372 122.820 0.042 0.000 2.235 19 A HA 0.178 4.498 4.320 -0.001 0.000 0.208 19 A C 1.569 179.161 177.584 0.012 0.000 1.172 19 A CA 0.497 52.538 52.037 0.007 0.000 0.786 19 A CB -0.686 18.305 19.000 -0.016 0.000 0.804 19 A HN 0.678 nan 8.150 nan 0.000 0.479 20 Q N -0.848 118.993 119.800 0.069 0.000 2.219 20 Q HA 0.459 4.799 4.340 -0.001 0.000 0.209 20 Q C 0.627 176.588 176.000 -0.065 0.000 0.854 20 Q CA 0.669 56.522 55.803 0.084 0.000 0.960 20 Q CB 0.894 29.771 28.738 0.232 0.000 1.116 20 Q HN 0.704 nan 8.270 nan 0.000 0.500 21 G N -1.290 107.382 108.800 -0.214 0.000 2.334 21 G HA2 0.093 4.052 3.960 -0.001 0.000 0.315 21 G HA3 0.093 4.052 3.960 -0.001 0.000 0.315 21 G C -1.666 172.838 174.900 -0.661 0.000 1.284 21 G CA -0.802 43.982 45.100 -0.527 0.000 0.985 21 G HN -0.043 nan 8.290 nan 0.000 0.504 22 V N 0.334 119.800 119.914 -0.747 0.000 2.680 22 V HA 0.839 4.958 4.120 -0.001 0.000 0.309 22 V C -0.649 175.091 176.094 -0.590 0.000 1.052 22 V CA -0.580 61.456 62.300 -0.441 0.000 0.908 22 V CB 2.008 33.714 31.823 -0.195 0.000 1.001 22 V HN 0.685 nan 8.190 nan 0.000 0.431 23 W N 3.274 124.602 121.300 0.046 0.000 2.883 23 W HA 0.546 5.206 4.660 0.000 0.000 0.335 23 W C 0.434 176.997 176.519 0.072 0.000 1.083 23 W CA -0.734 56.641 57.345 0.051 0.000 1.233 23 W CB 2.508 31.994 29.460 0.044 0.000 1.412 23 W HN 0.512 nan 8.180 nan 0.000 0.490 24 R N 1.000 121.658 120.500 0.265 0.000 2.476 24 R HA 0.147 4.486 4.340 -0.001 0.000 0.276 24 R C 0.345 176.757 176.300 0.188 0.000 0.941 24 R CA 0.172 56.389 56.100 0.195 0.000 1.088 24 R CB 1.016 31.392 30.300 0.126 0.000 1.216 24 R HN 0.340 nan 8.270 nan 0.000 0.533 25 S N -0.370 115.459 115.700 0.215 0.000 2.596 25 S HA 0.550 5.019 4.470 -0.001 0.000 0.270 25 S C -1.166 173.526 174.600 0.154 0.000 1.155 25 S CA -1.143 57.161 58.200 0.172 0.000 0.827 25 S CB 2.630 65.916 63.200 0.144 0.000 1.130 25 S HN -0.095 nan 8.310 nan 0.000 0.467 26 R N 0.748 121.334 120.500 0.143 0.000 2.621 26 R HA 0.772 5.112 4.340 -0.001 0.000 0.292 26 R C -0.999 175.366 176.300 0.108 0.000 0.969 26 R CA -0.469 55.695 56.100 0.106 0.000 0.887 26 R CB 2.036 32.421 30.300 0.142 0.000 1.180 26 R HN 0.837 nan 8.270 nan 0.000 0.450 27 S N -0.259 115.387 115.700 -0.090 0.000 2.638 27 S HA 0.942 5.412 4.470 -0.001 0.000 0.302 27 S C -0.197 173.936 174.600 -0.779 0.000 1.096 27 S CA -0.534 57.420 58.200 -0.411 0.000 0.953 27 S CB 2.362 65.424 63.200 -0.230 0.000 1.107 27 S HN 0.807 nan 8.310 nan 0.000 0.503 28 G N 0.075 108.028 108.800 -1.412 0.000 2.427 28 G HA2 0.564 4.523 3.960 -0.001 0.000 0.306 28 G HA3 0.564 4.523 3.960 -0.001 0.000 0.306 28 G C -2.143 172.332 174.900 -0.708 0.000 1.280 28 G CA -0.665 43.848 45.100 -0.979 0.000 0.837 28 G HN 0.613 nan 8.290 nan 0.000 0.482 29 I N 0.052 120.498 120.570 -0.207 0.000 2.545 29 I HA 0.469 4.638 4.170 -0.001 0.000 0.292 29 I C -1.363 174.911 176.117 0.261 0.000 1.040 29 I CA -0.822 60.535 61.300 0.095 0.000 1.068 29 I CB 2.312 40.403 38.000 0.152 0.000 1.251 29 I HN 0.350 nan 8.210 nan 0.000 0.424 30 Y N 5.627 126.261 120.300 0.557 0.000 2.377 30 Y HA 0.607 5.158 4.550 0.000 0.000 0.339 30 Y C -0.289 176.010 175.900 0.665 0.000 1.011 30 Y CA -0.983 57.466 58.100 0.582 0.000 1.093 30 Y CB 1.488 40.330 38.460 0.636 0.000 1.201 30 Y HN 0.245 nan 8.280 nan 0.000 0.455 31 L N 4.087 125.693 121.223 0.638 0.000 2.329 31 L HA 0.650 4.990 4.340 -0.001 0.000 0.279 31 L C -0.207 176.767 176.870 0.173 0.000 1.014 31 L CA -0.873 54.218 54.840 0.419 0.000 0.814 31 L CB 1.993 44.093 42.059 0.067 0.000 1.257 31 L HN 0.503 nan 8.230 nan 0.000 0.424 32 R N 3.043 123.479 120.500 -0.107 0.000 2.451 32 R HA 0.633 4.973 4.340 -0.001 0.000 0.307 32 R C -1.730 174.367 176.300 -0.338 0.000 0.965 32 R CA -0.692 55.000 56.100 -0.680 0.000 0.865 32 R CB 1.235 30.623 30.300 -1.519 0.000 1.174 32 R HN 0.420 nan 8.270 nan 0.000 0.455 33 L N 2.621 123.625 121.223 -0.364 0.000 2.334 33 L HA 0.539 4.878 4.340 -0.001 0.000 0.273 33 L C -0.375 176.342 176.870 -0.256 0.000 1.013 33 L CA -0.299 54.452 54.840 -0.148 0.000 0.816 33 L CB 1.779 43.784 42.059 -0.089 0.000 1.278 33 L HN 0.653 nan 8.230 nan 0.000 0.431 34 E N 0.863 120.980 120.200 -0.138 0.000 2.304 34 E HA 0.337 4.687 4.350 -0.001 0.000 0.277 34 E C -1.655 174.886 176.600 -0.098 0.000 0.898 34 E CA -0.671 55.635 56.400 -0.157 0.000 0.764 34 E CB 1.744 31.357 29.700 -0.145 0.000 1.216 34 E HN 0.710 nan 8.360 nan 0.000 0.419 35 D N 2.316 122.639 120.400 -0.127 0.000 2.506 35 D HA 0.019 4.659 4.640 -0.001 0.000 0.272 35 D C 0.901 177.163 176.300 -0.064 0.000 1.214 35 D CA -0.370 53.573 54.000 -0.096 0.000 1.067 35 D CB 0.655 41.372 40.800 -0.137 0.000 1.117 35 D HN 0.453 nan 8.370 nan 0.000 0.578 36 E N -1.141 119.032 120.200 -0.045 0.000 2.265 36 E HA -0.236 4.113 4.350 -0.001 0.000 0.196 36 E C 1.552 178.129 176.600 -0.040 0.000 0.996 36 E CA 1.353 57.735 56.400 -0.031 0.000 0.832 36 E CB -0.133 29.555 29.700 -0.020 0.000 0.756 36 E HN 0.590 nan 8.360 nan 0.000 0.491 37 Q N -1.354 118.413 119.800 -0.055 0.000 2.319 37 Q HA 0.104 4.444 4.340 -0.001 0.000 0.202 37 Q C 0.693 176.655 176.000 -0.063 0.000 0.896 37 Q CA 0.648 56.418 55.803 -0.055 0.000 0.942 37 Q CB 0.339 29.042 28.738 -0.060 0.000 1.083 37 Q HN 0.348 nan 8.270 nan 0.000 0.510 38 G N 0.866 109.621 108.800 -0.075 0.000 2.176 38 G HA2 -0.245 3.715 3.960 -0.001 0.000 0.232 38 G HA3 -0.245 3.715 3.960 -0.001 0.000 0.232 38 G C -0.254 174.578 174.900 -0.113 0.000 0.986 38 G CA -0.043 45.008 45.100 -0.083 0.000 0.643 38 G HN 0.403 nan 8.290 nan 0.000 0.522 39 Q N 0.014 119.736 119.800 -0.131 0.000 2.352 39 Q HA 0.538 4.877 4.340 -0.001 0.000 0.260 39 Q C 0.043 175.914 176.000 -0.216 0.000 0.976 39 Q CA 0.030 55.733 55.803 -0.166 0.000 0.881 39 Q CB 2.131 30.765 28.738 -0.173 0.000 1.235 39 Q HN 0.227 nan 8.270 nan 0.000 0.419 40 V N 0.563 120.322 119.914 -0.258 0.000 2.960 40 V HA 0.813 4.932 4.120 -0.001 0.000 0.315 40 V C 0.172 176.005 176.094 -0.434 0.000 1.087 40 V CA -0.709 61.371 62.300 -0.366 0.000 0.982 40 V CB 2.149 33.738 31.823 -0.390 0.000 1.039 40 V HN 0.916 nan 8.190 nan 0.000 0.437 41 G N 0.853 109.322 108.800 -0.553 0.000 2.619 41 G HA2 0.729 4.688 3.960 -0.001 0.000 0.296 41 G HA3 0.729 4.688 3.960 -0.001 0.000 0.296 41 G C -2.296 172.238 174.900 -0.609 0.000 1.334 41 G CA -0.401 44.419 45.100 -0.467 0.000 0.934 41 G HN 0.409 nan 8.290 nan 0.000 0.476 42 Y N -0.880 119.291 120.300 -0.215 0.000 2.524 42 Y HA 0.726 5.273 4.550 -0.004 0.000 0.347 42 Y C 0.589 176.508 175.900 0.031 0.000 1.005 42 Y CA -0.336 57.723 58.100 -0.070 0.000 1.025 42 Y CB 3.004 41.480 38.460 0.028 0.000 1.275 42 Y HN 0.910 nan 8.280 nan 0.000 0.460 43 G N 0.829 109.788 108.800 0.266 0.000 2.690 43 G HA2 0.587 4.547 3.960 -0.001 0.000 0.291 43 G HA3 0.587 4.547 3.960 -0.001 0.000 0.291 43 G C -2.073 173.031 174.900 0.341 0.000 1.403 43 G CA -0.820 44.393 45.100 0.190 0.000 0.864 43 G HN 0.493 nan 8.290 nan 0.000 0.480 44 E N 0.033 120.456 120.200 0.372 0.000 2.275 44 E HA 0.535 4.885 4.350 -0.001 0.000 0.270 44 E C -1.196 175.671 176.600 0.443 0.000 0.882 44 E CA -0.699 56.006 56.400 0.509 0.000 0.758 44 E CB 1.976 32.049 29.700 0.620 0.000 1.195 44 E HN 0.348 nan 8.360 nan 0.000 0.419 45 I N 3.487 124.242 120.570 0.308 0.000 2.354 45 I HA 0.477 4.647 4.170 -0.001 0.000 0.286 45 I C -0.446 175.754 176.117 0.138 0.000 1.007 45 I CA -0.486 60.947 61.300 0.223 0.000 1.167 45 I CB 1.655 39.727 38.000 0.120 0.000 1.320 45 I HN 0.553 nan 8.210 nan 0.000 0.458 46 A N 8.587 131.481 122.820 0.123 0.000 3.266 46 A HA 0.516 4.836 4.320 -0.001 0.000 0.310 46 A C -2.593 174.978 177.584 -0.022 0.000 1.066 46 A CA -1.176 50.883 52.037 0.036 0.000 0.839 46 A CB -0.013 19.061 19.000 0.123 0.000 1.192 46 A HN 0.366 nan 8.150 nan 0.000 0.496 47 P HA 0.181 nan 4.420 nan 0.000 0.269 47 P C -0.538 176.709 177.300 -0.088 0.000 1.215 47 P CA -0.068 63.007 63.100 -0.042 0.000 0.780 47 P CB 1.116 32.806 31.700 -0.015 0.000 0.898 48 L N 5.198 126.355 121.223 -0.110 0.000 2.272 48 L HA 0.454 4.794 4.340 -0.001 0.000 0.289 48 L C -2.383 174.443 176.870 -0.072 0.000 1.032 48 L CA -2.598 52.128 54.840 -0.191 0.000 0.810 48 L CB 0.626 42.436 42.059 -0.414 0.000 1.205 48 L HN 0.191 nan 8.230 nan 0.000 0.422 49 P HA 0.193 nan 4.420 nan 0.000 0.260 49 P C 0.667 177.981 177.300 0.023 0.000 1.172 49 P CA 1.158 64.209 63.100 -0.082 0.000 0.760 49 P CB 0.568 32.160 31.700 -0.180 0.000 0.773 50 G N 1.438 110.286 108.800 0.081 0.000 2.268 50 G HA2 -0.220 3.739 3.960 -0.001 0.000 0.240 50 G HA3 -0.220 3.739 3.960 -0.001 0.000 0.240 50 G C -0.549 174.324 174.900 -0.046 0.000 1.010 50 G CA -0.600 44.524 45.100 0.041 0.000 0.618 50 G HN 0.402 nan 8.290 nan 0.000 0.516 51 W N 2.057 123.296 121.300 -0.101 0.000 2.317 51 W HA 0.591 5.251 4.660 0.000 0.000 0.327 51 W C 0.938 177.418 176.519 -0.065 0.000 1.036 51 W CA 0.682 57.974 57.345 -0.087 0.000 1.419 51 W CB 0.661 30.053 29.460 -0.113 0.000 1.253 51 W HN 1.307 nan 8.180 nan 0.000 0.392 52 G N 1.458 110.299 108.800 0.068 0.000 2.760 52 G HA2 -0.216 3.744 3.960 -0.001 0.000 0.246 52 G HA3 -0.216 3.744 3.960 -0.001 0.000 0.246 52 G C 0.718 175.630 174.900 0.021 0.000 1.359 52 G CA -0.179 44.944 45.100 0.039 0.000 0.861 52 G HN 0.846 nan 8.290 nan 0.000 0.541 53 S N -0.957 114.747 115.700 0.006 0.000 2.535 53 S HA 0.272 4.742 4.470 -0.001 0.000 0.214 53 S C 0.727 175.330 174.600 0.005 0.000 0.980 53 S CA 1.149 59.350 58.200 0.001 0.000 0.907 53 S CB 0.329 63.522 63.200 -0.011 0.000 0.790 53 S HN 0.932 nan 8.310 nan 0.000 0.510 54 E N 2.533 122.738 120.200 0.009 0.000 2.344 54 E HA 0.249 4.598 4.350 -0.001 0.000 0.270 54 E C -0.306 176.299 176.600 0.008 0.000 1.021 54 E CA -0.045 56.360 56.400 0.007 0.000 0.887 54 E CB 0.568 30.275 29.700 0.011 0.000 0.997 54 E HN 0.473 nan 8.360 nan 0.000 0.429 55 T N 1.677 116.233 114.554 0.002 0.000 2.912 55 T HA 0.203 4.552 4.350 -0.001 0.000 0.288 55 T C 0.762 175.455 174.700 -0.012 0.000 1.030 55 T CA -0.964 61.136 62.100 -0.000 0.000 1.020 55 T CB 1.375 70.246 68.868 0.006 0.000 1.056 55 T HN 0.460 nan 8.240 nan 0.000 0.480 56 L N 1.836 123.045 121.223 -0.022 0.000 2.083 56 L HA -0.005 4.335 4.340 -0.001 0.000 0.209 56 L C 2.022 178.871 176.870 -0.036 0.000 1.083 56 L CA 1.837 56.653 54.840 -0.041 0.000 0.752 56 L CB -1.143 40.879 42.059 -0.061 0.000 0.899 56 L HN 0.693 nan 8.230 nan 0.000 0.433 57 N N 0.097 118.787 118.700 -0.016 0.000 2.223 57 N HA -0.129 4.610 4.740 -0.001 0.000 0.185 57 N C 1.811 177.311 175.510 -0.018 0.000 1.016 57 N CA 1.461 54.507 53.050 -0.008 0.000 0.863 57 N CB -0.450 38.043 38.487 0.010 0.000 0.983 57 N HN 0.532 nan 8.380 nan 0.000 0.429 58 A N 0.865 123.675 122.820 -0.017 0.000 1.968 58 A HA -0.093 4.226 4.320 -0.001 0.000 0.217 58 A C 1.730 179.294 177.584 -0.033 0.000 1.169 58 A CA 1.276 53.301 52.037 -0.019 0.000 0.638 58 A CB -0.208 18.785 19.000 -0.011 0.000 0.812 58 A HN 0.092 nan 8.150 nan 0.000 0.446 59 D N 0.127 120.503 120.400 -0.040 0.000 2.144 59 D HA -0.083 4.557 4.640 -0.001 0.000 0.200 59 D C 1.855 178.073 176.300 -0.137 0.000 0.978 59 D CA 1.012 54.982 54.000 -0.049 0.000 0.833 59 D CB -0.268 40.512 40.800 -0.033 0.000 0.961 59 D HN 0.517 nan 8.370 nan 0.000 0.470 60 I N 1.319 121.781 120.570 -0.179 0.000 2.226 60 I HA -0.244 3.925 4.170 -0.001 0.000 0.245 60 I C 2.532 178.524 176.117 -0.207 0.000 1.100 60 I CA 0.958 62.060 61.300 -0.330 0.000 1.374 60 I CB -0.210 37.697 38.000 -0.155 0.000 1.057 60 I HN -0.088 nan 8.210 nan 0.000 0.413 61 A N 0.842 123.614 122.820 -0.080 0.000 1.908 61 A HA -0.245 4.075 4.320 -0.001 0.000 0.218 61 A C 2.279 179.847 177.584 -0.026 0.000 1.181 61 A CA 1.816 53.839 52.037 -0.024 0.000 0.627 61 A CB -0.886 18.109 19.000 -0.008 0.000 0.818 61 A HN 0.418 nan 8.150 nan 0.000 0.445 62 L N -0.163 121.033 121.223 -0.046 0.000 2.012 62 L HA -0.192 4.147 4.340 -0.001 0.000 0.210 62 L C 2.432 179.299 176.870 -0.005 0.000 1.073 62 L CA 2.431 57.249 54.840 -0.036 0.000 0.748 62 L CB -0.963 41.071 42.059 -0.042 0.000 0.891 62 L HN 0.439 nan 8.230 nan 0.000 0.431 63 C N -0.325 118.949 119.300 -0.043 0.000 2.413 63 C HA -0.169 4.290 4.460 -0.001 0.000 0.277 63 C C 2.678 177.787 174.990 0.197 0.000 1.265 63 C CA 1.101 60.155 59.018 0.060 0.000 1.752 63 C CB -1.098 26.276 27.740 -0.610 0.000 1.998 63 C HN 0.637 nan 8.230 nan 0.000 0.489 64 Q N -0.295 119.563 119.800 0.097 0.000 2.378 64 Q HA -0.112 4.228 4.340 -0.001 0.000 0.205 64 Q C 2.065 178.162 176.000 0.163 0.000 0.954 64 Q CA 0.873 56.798 55.803 0.204 0.000 0.901 64 Q CB -0.103 28.747 28.738 0.186 0.000 0.981 64 Q HN 0.749 nan 8.270 nan 0.000 0.483 65 Q N -0.062 119.808 119.800 0.116 0.000 2.302 65 Q HA 0.108 4.447 4.340 -0.001 0.000 0.202 65 Q C 0.282 176.341 176.000 0.098 0.000 0.936 65 Q CA 0.057 55.910 55.803 0.083 0.000 0.886 65 Q CB 0.400 29.158 28.738 0.033 0.000 0.986 65 Q HN 0.290 nan 8.270 nan 0.000 0.487 66 L N 2.207 123.517 121.223 0.146 0.000 2.467 66 L HA 0.135 4.475 4.340 -0.001 0.000 0.270 66 L C -1.960 175.069 176.870 0.265 0.000 1.205 66 L CA -1.772 53.155 54.840 0.144 0.000 0.828 66 L CB -0.141 41.979 42.059 0.101 0.000 1.101 66 L HN -0.074 nan 8.230 nan 0.000 0.479 67 P HA 0.028 nan 4.420 nan 0.000 0.271 67 P C 0.618 178.168 177.300 0.417 0.000 1.233 67 P CA -0.179 63.047 63.100 0.209 0.000 0.789 67 P CB 0.549 32.256 31.700 0.012 0.000 0.951 68 G N -0.282 108.745 108.800 0.379 0.000 2.625 68 G HA2 -0.082 3.877 3.960 -0.001 0.000 0.214 68 G HA3 -0.082 3.877 3.960 -0.001 0.000 0.214 68 G C 0.383 175.589 174.900 0.509 0.000 1.132 68 G CA 0.549 45.846 45.100 0.328 0.000 0.782 68 G HN 0.705 nan 8.290 nan 0.000 0.538 69 H N -1.523 117.776 119.070 0.383 0.000 2.797 69 H HA 0.690 5.245 4.556 -0.002 0.000 0.372 69 H C -1.437 174.060 175.328 0.282 0.000 1.168 69 H CA -1.491 54.765 56.048 0.346 0.000 1.163 69 H CB 1.201 31.083 29.762 0.200 0.000 1.778 69 H HN -0.085 nan 8.280 nan 0.000 0.551 70 L N 1.560 122.883 121.223 0.168 0.000 2.354 70 L HA 0.565 4.905 4.340 -0.001 0.000 0.269 70 L C -0.042 176.856 176.870 0.046 0.000 1.005 70 L CA -0.648 54.170 54.840 -0.037 0.000 0.819 70 L CB 2.275 44.342 42.059 0.013 0.000 1.311 70 L HN 1.012 nan 8.230 nan 0.000 0.423 71 T N -1.795 112.613 114.554 -0.244 0.000 2.843 71 T HA 0.412 4.761 4.350 -0.001 0.000 0.302 71 T C -2.525 171.838 174.700 -0.562 0.000 1.232 71 T CA -1.536 60.391 62.100 -0.289 0.000 1.009 71 T CB 2.051 70.869 68.868 -0.083 0.000 1.254 71 T HN 0.176 nan 8.240 nan 0.000 0.504 72 P HA -0.141 nan 4.420 nan 0.000 0.216 72 P C 1.674 178.772 177.300 -0.337 0.000 1.153 72 P CA 1.277 64.058 63.100 -0.531 0.000 0.858 72 P CB 0.114 31.607 31.700 -0.345 0.000 0.789 73 E N -0.101 119.959 120.200 -0.233 0.000 2.077 73 E HA -0.122 4.228 4.350 -0.001 0.000 0.193 73 E C 1.315 177.795 176.600 -0.200 0.000 0.989 73 E CA 0.773 57.070 56.400 -0.172 0.000 0.800 73 E CB -1.070 28.565 29.700 -0.108 0.000 0.746 73 E HN 0.252 nan 8.360 nan 0.000 0.452 77 T N -0.826 113.622 114.554 -0.177 0.000 3.113 77 T HA 0.346 4.696 4.350 -0.001 0.000 0.256 77 T C 0.716 175.326 174.700 -0.151 0.000 1.131 77 T CA 0.220 62.232 62.100 -0.147 0.000 1.074 77 T CB -0.622 68.160 68.868 -0.144 0.000 0.944 77 T HN 0.347 nan 8.240 nan 0.000 0.516 78 I N 3.299 123.756 120.570 -0.188 0.000 2.662 78 I HA 0.161 4.330 4.170 -0.001 0.000 0.285 78 I C -2.055 173.999 176.117 -0.104 0.000 1.161 78 I CA -1.985 59.213 61.300 -0.169 0.000 1.415 78 I CB 0.238 38.120 38.000 -0.196 0.000 1.385 78 I HN 0.047 nan 8.210 nan 0.000 0.552 79 P HA -0.079 nan 4.420 nan 0.000 0.265 79 P C 0.578 177.847 177.300 -0.052 0.000 1.187 79 P CA 0.089 63.152 63.100 -0.061 0.000 0.766 79 P CB 0.526 32.195 31.700 -0.050 0.000 0.820 80 E N 2.750 122.917 120.200 -0.054 0.000 2.268 80 E HA -0.166 4.183 4.350 -0.001 0.000 0.195 80 E C 1.436 178.004 176.600 -0.054 0.000 0.995 80 E CA 0.795 57.161 56.400 -0.057 0.000 0.836 80 E CB -0.197 29.463 29.700 -0.065 0.000 0.763 80 E HN 0.507 nan 8.360 nan 0.000 0.491 81 A N 0.439 123.232 122.820 -0.046 0.000 2.239 81 A HA 0.051 4.370 4.320 -0.001 0.000 0.209 81 A C 1.012 178.582 177.584 -0.024 0.000 1.171 81 A CA 0.315 52.328 52.037 -0.038 0.000 0.768 81 A CB 0.002 18.981 19.000 -0.035 0.000 0.790 81 A HN 0.228 nan 8.150 nan 0.000 0.478 82 L N 0.492 121.705 121.223 -0.016 0.000 2.679 82 L HA 0.229 4.568 4.340 -0.001 0.000 0.238 82 L C -1.694 175.195 176.870 0.033 0.000 1.330 82 L CA -1.445 53.400 54.840 0.008 0.000 0.935 82 L CB 1.207 43.272 42.059 0.010 0.000 1.243 82 L HN 0.103 nan 8.230 nan 0.000 0.484 83 P HA -0.211 nan 4.420 nan 0.000 0.216 83 P C 1.412 178.793 177.300 0.135 0.000 1.150 83 P CA 1.394 64.520 63.100 0.044 0.000 0.837 83 P CB 0.525 32.211 31.700 -0.023 0.000 0.786 84 A N 0.517 123.409 122.820 0.120 0.000 1.930 84 A HA 0.003 4.322 4.320 -0.001 0.000 0.217 84 A C 2.510 180.252 177.584 0.264 0.000 1.175 84 A CA 1.941 54.083 52.037 0.175 0.000 0.627 84 A CB -1.451 17.606 19.000 0.095 0.000 0.815 84 A HN 0.237 nan 8.150 nan 0.000 0.443 85 A N -0.572 122.367 122.820 0.199 0.000 1.898 85 A HA -0.187 4.133 4.320 -0.001 0.000 0.216 85 A C 2.109 179.888 177.584 0.325 0.000 1.181 85 A CA 1.552 53.742 52.037 0.255 0.000 0.620 85 A CB -0.542 18.579 19.000 0.200 0.000 0.819 85 A HN 0.643 nan 8.150 nan 0.000 0.442 86 Q N -1.665 118.274 119.800 0.232 0.000 2.084 86 Q HA -0.180 4.159 4.340 -0.001 0.000 0.202 86 Q C 1.932 178.088 176.000 0.260 0.000 0.978 86 Q CA 1.691 57.614 55.803 0.200 0.000 0.844 86 Q CB -0.353 28.462 28.738 0.129 0.000 0.898 86 Q HN 0.786 nan 8.270 nan 0.000 0.426 87 F N 0.933 120.987 119.950 0.172 0.000 2.102 87 F HA -0.112 4.416 4.527 0.000 0.000 0.298 87 F C 2.057 177.967 175.800 0.183 0.000 1.105 87 F CA 1.828 59.946 58.000 0.197 0.000 1.239 87 F CB -0.683 38.444 39.000 0.211 0.000 0.991 87 F HN 0.003 nan 8.300 nan 0.000 0.474 88 G N -0.213 108.705 108.800 0.198 0.000 2.446 88 G HA2 -0.293 3.667 3.960 -0.001 0.000 0.217 88 G HA3 -0.293 3.667 3.960 -0.001 0.000 0.217 88 G C 1.591 176.399 174.900 -0.154 0.000 1.168 88 G CA 1.080 46.174 45.100 -0.010 0.000 0.771 88 G HN 0.411 nan 8.290 nan 0.000 0.551 89 F N 1.636 121.579 119.950 -0.012 0.000 2.146 89 F HA 0.134 4.660 4.527 -0.002 0.000 0.298 89 F C 3.036 178.821 175.800 -0.025 0.000 1.096 89 F CA 0.915 58.884 58.000 -0.052 0.000 1.275 89 F CB -0.358 38.564 39.000 -0.130 0.000 1.008 89 F HN 0.240 nan 8.300 nan 0.000 0.480 90 A N 0.046 122.942 122.820 0.127 0.000 1.877 90 A HA -0.226 4.094 4.320 -0.001 0.000 0.216 90 A C 2.291 179.912 177.584 0.061 0.000 1.186 90 A CA 2.528 54.615 52.037 0.083 0.000 0.620 90 A CB -1.496 17.544 19.000 0.066 0.000 0.822 90 A HN 0.426 nan 8.150 nan 0.000 0.443 91 T N -2.099 112.386 114.554 -0.114 0.000 2.867 91 T HA 0.121 4.470 4.350 -0.001 0.000 0.268 91 T C 1.936 176.641 174.700 0.008 0.000 1.057 91 T CA 1.564 63.595 62.100 -0.115 0.000 1.136 91 T CB -0.552 68.068 68.868 -0.412 0.000 0.874 91 T HN 0.559 nan 8.240 nan 0.000 0.466 92 A N 1.385 124.205 122.820 -0.000 0.000 1.877 92 A HA -0.022 4.297 4.320 -0.001 0.000 0.216 92 A C 2.189 179.806 177.584 0.055 0.000 1.186 92 A CA 1.350 53.397 52.037 0.017 0.000 0.620 92 A CB -1.471 17.513 19.000 -0.027 0.000 0.822 92 A HN 0.749 nan 8.150 nan 0.000 0.443 93 W N 0.673 121.944 121.300 -0.049 0.000 2.335 93 W HA -0.192 4.470 4.660 0.003 0.000 0.311 93 W C 1.864 178.363 176.519 -0.032 0.000 1.213 93 W CA 2.145 59.467 57.345 -0.037 0.000 1.274 93 W CB -0.272 29.178 29.460 -0.016 0.000 1.148 93 W HN 0.393 nan 8.180 nan 0.000 0.498 94 Q N 0.163 120.078 119.800 0.191 0.000 2.226 94 Q HA -0.146 4.193 4.340 -0.001 0.000 0.204 94 Q C 2.298 178.306 176.000 0.013 0.000 0.975 94 Q CA 1.987 57.857 55.803 0.110 0.000 0.866 94 Q CB -0.906 27.938 28.738 0.176 0.000 0.915 94 Q HN 0.450 nan 8.270 nan 0.000 0.440 95 S N -0.799 114.886 115.700 -0.024 0.000 2.527 95 S HA 0.028 4.497 4.470 -0.001 0.000 0.222 95 S C 0.988 175.407 174.600 -0.301 0.000 0.985 95 S CA -0.261 57.838 58.200 -0.169 0.000 0.921 95 S CB -0.171 62.906 63.200 -0.205 0.000 0.772 95 S HN 0.013 nan 8.310 nan 0.000 0.529 96 V N 2.976 122.707 119.914 -0.305 0.000 2.506 96 V HA 0.366 4.485 4.120 -0.001 0.000 0.296 96 V C 1.628 177.541 176.094 -0.301 0.000 1.004 96 V CA 0.943 63.032 62.300 -0.351 0.000 1.150 96 V CB -0.801 30.752 31.823 -0.451 0.000 0.911 96 V HN 0.786 nan 8.190 nan 0.000 0.476 97 G N 4.988 113.619 108.800 -0.281 0.000 2.155 97 G HA2 -0.294 3.666 3.960 -0.001 0.000 0.257 97 G HA3 -0.294 3.666 3.960 -0.001 0.000 0.257 97 G C 0.780 175.552 174.900 -0.214 0.000 0.983 97 G CA 0.563 45.528 45.100 -0.225 0.000 0.676 97 G HN 0.691 nan 8.290 nan 0.000 0.528 98 R N -1.027 119.306 120.500 -0.279 0.000 2.509 98 R HA 0.347 4.686 4.340 -0.001 0.000 0.297 98 R C 0.763 176.789 176.300 -0.457 0.000 0.951 98 R CA -0.280 55.654 56.100 -0.276 0.000 1.103 98 R CB 0.513 30.703 30.300 -0.182 0.000 1.283 98 R HN 0.378 nan 8.270 nan 0.000 0.534 99 L N 3.281 124.193 121.223 -0.518 0.000 2.375 99 L HA 0.373 4.713 4.340 -0.001 0.000 0.271 99 L C -1.791 174.900 176.870 -0.299 0.000 1.107 99 L CA -1.919 52.581 54.840 -0.568 0.000 0.806 99 L CB 0.557 42.198 42.059 -0.698 0.000 1.146 99 L HN -0.157 nan 8.230 nan 0.000 0.447 100 P HA 0.182 nan 4.420 nan 0.000 0.279 100 P C -1.277 175.948 177.300 -0.124 0.000 1.252 100 P CA -0.396 62.611 63.100 -0.156 0.000 0.811 100 P CB 0.683 32.381 31.700 -0.003 0.000 1.035 101 Y N 0.113 120.402 120.300 -0.018 0.000 2.301 101 Y HA 0.275 4.818 4.550 -0.013 0.000 0.328 101 Y C 1.517 177.439 175.900 0.037 0.000 1.242 101 Y CA -0.838 57.246 58.100 -0.026 0.000 1.323 101 Y CB 0.992 39.436 38.460 -0.028 0.000 1.266 101 Y HN 0.267 nan 8.280 nan 0.000 0.527 102 R N 2.368 123.025 120.500 0.262 0.000 2.234 102 R HA 0.452 4.791 4.340 -0.001 0.000 0.324 102 R C -1.336 175.064 176.300 0.166 0.000 1.054 102 R CA -0.314 55.878 56.100 0.154 0.000 0.912 102 R CB 0.111 30.477 30.300 0.111 0.000 1.030 102 R HN 0.535 nan 8.270 nan 0.000 0.455 103 V N 1.591 121.582 119.914 0.129 0.000 3.156 103 V HA 0.800 4.920 4.120 -0.001 0.000 0.310 103 V C -1.015 175.111 176.094 0.053 0.000 1.234 103 V CA -1.177 61.217 62.300 0.156 0.000 1.065 103 V CB 2.101 34.063 31.823 0.231 0.000 1.088 103 V HN 0.919 nan 8.190 nan 0.000 0.451 104 R N 0.207 120.724 120.500 0.028 0.000 2.739 104 R HA 0.651 4.990 4.340 -0.001 0.000 0.271 104 R C -3.057 173.131 176.300 -0.187 0.000 1.010 104 R CA -1.542 54.436 56.100 -0.204 0.000 0.897 104 R CB 2.135 32.138 30.300 -0.495 0.000 1.236 104 R HN 0.576 nan 8.270 nan 0.000 0.466 105 P HA 0.094 nan 4.420 nan 0.000 0.238 105 P C -0.979 176.285 177.300 -0.059 0.000 1.794 105 P CA -0.315 62.773 63.100 -0.021 0.000 1.088 105 P CB -0.249 31.429 31.700 -0.036 0.000 1.923 106 W N 3.494 124.850 121.300 0.093 0.000 2.123 106 W HA 0.167 4.824 4.660 -0.004 0.000 0.351 106 W C -1.587 174.947 176.519 0.025 0.000 1.292 106 W CA -1.624 55.718 57.345 -0.005 0.000 1.263 106 W CB -1.064 28.311 29.460 -0.141 0.000 1.165 106 W HN 0.287 nan 8.180 nan 0.000 0.590 107 P HA 0.011 nan 4.420 nan 0.000 0.268 107 P C -0.468 176.930 177.300 0.163 0.000 1.204 107 P CA 0.266 63.452 63.100 0.144 0.000 0.768 107 P CB 0.339 32.105 31.700 0.109 0.000 0.842 108 I N 2.440 123.082 120.570 0.121 0.000 2.441 108 I HA 0.180 4.349 4.170 -0.001 0.000 0.295 108 I C 0.388 176.542 176.117 0.062 0.000 0.994 108 I CA -1.056 60.333 61.300 0.149 0.000 1.144 108 I CB 1.301 39.410 38.000 0.182 0.000 1.314 108 I HN 0.394 nan 8.210 nan 0.000 0.445 109 C N 5.986 125.335 119.300 0.082 0.000 2.514 109 C HA 0.697 5.157 4.460 -0.001 0.000 0.392 109 C C 0.790 175.794 174.990 0.023 0.000 1.294 109 C CA -0.403 58.617 59.018 0.004 0.000 1.957 109 C CB -0.360 27.406 27.740 0.042 0.000 2.541 109 C HN 0.878 nan 8.230 nan 0.000 0.569 110 A N 6.913 129.686 122.820 -0.077 0.000 2.309 110 A HA 0.661 4.981 4.320 -0.001 0.000 0.298 110 A C -0.380 177.347 177.584 0.239 0.000 1.165 110 A CA -0.466 51.615 52.037 0.074 0.000 0.821 110 A CB 0.373 19.400 19.000 0.045 0.000 1.102 110 A HN 0.957 nan 8.150 nan 0.000 0.500 111 L N 2.138 123.530 121.223 0.281 0.000 2.375 111 L HA 0.476 4.815 4.340 -0.001 0.000 0.271 111 L C -0.516 176.573 176.870 0.366 0.000 1.107 111 L CA -0.287 54.744 54.840 0.318 0.000 0.806 111 L CB 0.937 43.192 42.059 0.327 0.000 1.146 111 L HN 0.559 nan 8.230 nan 0.000 0.447 112 L N 1.666 123.120 121.223 0.384 0.000 2.356 112 L HA 0.517 4.857 4.340 -0.001 0.000 0.277 112 L C 0.578 177.716 176.870 0.447 0.000 0.996 112 L CA -0.627 54.441 54.840 0.379 0.000 0.822 112 L CB 1.804 44.058 42.059 0.325 0.000 1.256 112 L HN 0.656 nan 8.230 nan 0.000 0.413 113 G N 1.296 110.310 108.800 0.357 0.000 2.614 113 G HA2 0.253 4.212 3.960 -0.001 0.000 0.239 113 G HA3 0.253 4.212 3.960 -0.001 0.000 0.239 113 G C 0.362 175.533 174.900 0.451 0.000 1.240 113 G CA -0.249 45.051 45.100 0.333 0.000 0.842 113 G HN 0.694 nan 8.290 nan 0.000 0.584 114 S N 0.271 116.143 115.700 0.288 0.000 2.576 114 S HA 0.555 5.025 4.470 -0.001 0.000 0.272 114 S C 1.048 175.880 174.600 0.387 0.000 1.352 114 S CA 0.435 58.779 58.200 0.240 0.000 1.021 114 S CB 0.628 63.853 63.200 0.042 0.000 0.887 114 S HN 2.564 nan 8.310 nan 0.000 0.542 115 G N 1.128 110.204 108.800 0.460 0.000 2.693 115 G HA2 -0.270 3.689 3.960 -0.001 0.000 0.226 115 G HA3 -0.270 3.689 3.960 -0.001 0.000 0.226 115 G C 0.291 175.413 174.900 0.369 0.000 1.354 115 G CA 0.348 45.678 45.100 0.385 0.000 0.873 115 G HN 0.914 nan 8.290 nan 0.000 0.562 116 Q N -0.220 119.699 119.800 0.198 0.000 2.364 116 Q HA 0.070 4.409 4.340 -0.001 0.000 0.209 116 Q C 2.915 178.950 176.000 0.058 0.000 0.977 116 Q CA 2.030 57.889 55.803 0.095 0.000 0.885 116 Q CB -0.471 28.306 28.738 0.065 0.000 0.941 116 Q HN 1.204 nan 8.270 nan 0.000 0.464 117 A N 0.552 123.435 122.820 0.106 0.000 1.978 117 A HA -0.186 4.134 4.320 -0.001 0.000 0.220 117 A C 2.240 179.851 177.584 0.046 0.000 1.170 117 A CA 1.486 53.572 52.037 0.082 0.000 0.636 117 A CB -0.827 18.248 19.000 0.125 0.000 0.810 117 A HN 0.541 nan 8.150 nan 0.000 0.448 118 A N -0.158 122.667 122.820 0.008 0.000 1.986 118 A HA -0.101 4.219 4.320 -0.001 0.000 0.220 118 A C 1.997 179.533 177.584 -0.080 0.000 1.171 118 A CA 1.544 53.490 52.037 -0.152 0.000 0.640 118 A CB -0.599 17.929 19.000 -0.787 0.000 0.811 118 A HN 0.526 nan 8.150 nan 0.000 0.451 119 L N -0.516 120.664 121.223 -0.071 0.000 2.465 119 L HA -0.095 4.245 4.340 -0.001 0.000 0.224 119 L C 2.111 178.970 176.870 -0.019 0.000 1.145 119 L CA 1.336 56.189 54.840 0.022 0.000 0.834 119 L CB -0.332 41.716 42.059 -0.019 0.000 0.944 119 L HN 0.728 nan 8.230 nan 0.000 0.451 120 E N -1.351 118.802 120.200 -0.079 0.000 2.562 120 E HA -0.003 4.347 4.350 -0.001 0.000 0.214 120 E C 1.192 177.677 176.600 -0.192 0.000 0.979 120 E CA -0.115 56.182 56.400 -0.171 0.000 1.002 120 E CB 0.248 29.892 29.700 -0.093 0.000 1.048 120 E HN 0.487 nan 8.360 nan 0.000 0.488 121 Q N 0.365 120.104 119.800 -0.102 0.000 2.281 121 Q HA 0.097 4.437 4.340 -0.001 0.000 0.215 121 Q C 1.365 177.403 176.000 0.063 0.000 0.867 121 Q CA 0.144 55.940 55.803 -0.013 0.000 0.940 121 Q CB 0.169 28.959 28.738 0.087 0.000 1.111 121 Q HN 0.538 nan 8.270 nan 0.000 0.513 122 W N 0.461 121.735 121.300 -0.045 0.000 2.640 122 W HA 0.056 4.715 4.660 -0.002 0.000 0.268 122 W C 0.792 177.395 176.519 0.141 0.000 1.263 122 W CA 0.154 57.468 57.345 -0.052 0.000 1.344 122 W CB -0.185 28.898 29.460 -0.630 0.000 1.093 122 W HN 0.045 nan 8.180 nan 0.000 0.603 123 Q N 1.575 120.949 119.800 -0.711 0.000 2.061 123 Q HA -0.297 4.043 4.340 -0.001 0.000 0.204 123 Q C 2.280 178.268 176.000 -0.020 0.000 0.984 123 Q CA 2.923 58.353 55.803 -0.622 0.000 0.846 123 Q CB -0.843 27.366 28.738 -0.882 0.000 0.902 123 Q HN 0.190 nan 8.270 nan 0.000 0.421 124 Q N 0.045 119.836 119.800 -0.014 0.000 2.084 124 Q HA -0.092 4.247 4.340 -0.001 0.000 0.202 124 Q C 1.982 178.084 176.000 0.171 0.000 0.978 124 Q CA 2.017 57.861 55.803 0.067 0.000 0.844 124 Q CB -0.330 28.427 28.738 0.032 0.000 0.898 124 Q HN 0.317 nan 8.270 nan 0.000 0.426 125 S N -0.272 115.591 115.700 0.272 0.000 2.368 125 S HA -0.113 4.357 4.470 -0.001 0.000 0.224 125 S C 1.300 176.112 174.600 0.354 0.000 1.029 125 S CA 0.912 59.294 58.200 0.303 0.000 0.988 125 S CB -0.616 62.826 63.200 0.404 0.000 0.838 125 S HN 0.608 nan 8.310 nan 0.000 0.462 126 W N 2.483 124.025 121.300 0.403 0.000 2.358 126 W HA -0.122 4.539 4.660 0.001 0.000 0.303 126 W C 1.579 178.233 176.519 0.225 0.000 1.208 126 W CA 1.272 58.864 57.345 0.411 0.000 1.274 126 W CB -0.417 29.425 29.460 0.637 0.000 1.138 126 W HN 0.391 nan 8.180 nan 0.000 0.515 127 Q N -0.113 119.909 119.800 0.370 0.000 2.500 127 Q HA -0.106 4.234 4.340 -0.001 0.000 0.213 127 Q C 1.500 177.545 176.000 0.075 0.000 0.974 127 Q CA 0.677 56.603 55.803 0.205 0.000 0.918 127 Q CB -0.008 28.836 28.738 0.177 0.000 0.980 127 Q HN -0.022 nan 8.270 nan 0.000 0.505 128 R N -1.029 119.505 120.500 0.057 0.000 2.468 128 R HA 0.168 4.507 4.340 -0.001 0.000 0.280 128 R C 0.790 177.065 176.300 -0.042 0.000 0.963 128 R CA 0.545 56.654 56.100 0.015 0.000 1.083 128 R CB 0.911 31.234 30.300 0.038 0.000 1.200 128 R HN 0.339 nan 8.270 nan 0.000 0.541 129 G N 0.956 109.683 108.800 -0.122 0.000 2.175 129 G HA2 -0.276 3.683 3.960 -0.001 0.000 0.244 129 G HA3 -0.276 3.683 3.960 -0.001 0.000 0.244 129 G C 0.006 174.758 174.900 -0.246 0.000 0.982 129 G CA -0.282 44.694 45.100 -0.206 0.000 0.641 129 G HN 0.364 nan 8.290 nan 0.000 0.527 130 Q N 0.581 120.262 119.800 -0.197 0.000 2.279 130 Q HA 0.507 4.847 4.340 -0.001 0.000 0.256 130 Q C 1.273 177.063 176.000 -0.350 0.000 0.937 130 Q CA 0.475 56.140 55.803 -0.229 0.000 0.933 130 Q CB 0.951 29.585 28.738 -0.172 0.000 1.189 130 Q HN 0.452 nan 8.270 nan 0.000 0.417 131 T N -2.302 112.046 114.554 -0.343 0.000 3.040 131 T HA 0.149 4.499 4.350 -0.001 0.000 0.266 131 T C 0.502 175.176 174.700 -0.043 0.000 1.005 131 T CA -0.208 61.791 62.100 -0.167 0.000 0.906 131 T CB 0.533 69.274 68.868 -0.211 0.000 1.082 131 T HN 0.326 nan 8.240 nan 0.000 0.531 132 T N 2.183 116.541 114.554 -0.326 0.000 2.829 132 T HA 0.714 5.063 4.350 -0.001 0.000 0.280 132 T C -1.368 173.041 174.700 -0.484 0.000 0.999 132 T CA -0.427 61.558 62.100 -0.192 0.000 0.983 132 T CB 1.087 69.908 68.868 -0.078 0.000 0.968 132 T HN 0.207 nan 8.240 nan 0.000 0.446 133 F N 1.274 121.277 119.950 0.088 0.000 2.603 133 F HA 0.674 5.202 4.527 0.000 0.000 0.317 133 F C 0.191 176.031 175.800 0.065 0.000 1.066 133 F CA -1.185 56.881 58.000 0.109 0.000 0.941 133 F CB 2.089 41.167 39.000 0.130 0.000 1.291 133 F HN 0.241 nan 8.300 nan 0.000 0.472 134 K N 1.476 122.053 120.400 0.296 0.000 2.545 134 K HA 0.314 4.634 4.320 -0.001 0.000 0.252 134 K C -2.119 174.663 176.600 0.304 0.000 0.948 134 K CA -0.497 55.909 56.287 0.198 0.000 0.827 134 K CB 1.322 33.882 32.500 0.101 0.000 1.128 134 K HN 0.648 nan 8.250 nan 0.000 0.429 135 W N 5.314 126.649 121.300 0.058 0.000 2.478 135 W HA 0.375 5.035 4.660 -0.002 0.000 0.318 135 W C -0.781 175.735 176.519 -0.005 0.000 1.062 135 W CA -1.261 56.116 57.345 0.052 0.000 1.210 135 W CB 1.099 30.590 29.460 0.051 0.000 1.325 135 W HN 0.450 nan 8.180 nan 0.000 0.496 136 K N 5.619 125.862 120.400 -0.261 0.000 2.339 136 K HA 0.400 4.720 4.320 -0.001 0.000 0.286 136 K C -0.464 175.630 176.600 -0.843 0.000 1.050 136 K CA -0.186 55.848 56.287 -0.422 0.000 0.956 136 K CB 0.388 32.771 32.500 -0.195 0.000 0.990 136 K HN 0.446 nan 8.250 nan 0.000 0.475 137 V N 0.269 119.755 119.914 -0.714 0.000 3.155 137 V HA 0.789 4.908 4.120 -0.001 0.000 0.313 137 V C 0.630 176.471 176.094 -0.422 0.000 1.162 137 V CA -0.135 61.749 62.300 -0.693 0.000 1.048 137 V CB 1.189 32.569 31.823 -0.740 0.000 1.092 137 V HN 0.933 nan 8.190 nan 0.000 0.447 138 G N -0.263 108.470 108.800 -0.112 0.000 2.141 138 G HA2 -0.118 3.841 3.960 -0.001 0.000 0.242 138 G HA3 -0.118 3.841 3.960 -0.001 0.000 0.242 138 G C -0.112 174.793 174.900 0.008 0.000 0.982 138 G CA 0.142 45.281 45.100 0.065 0.000 0.662 138 G HN 1.192 nan 8.290 nan 0.000 0.527 142 P HA -0.071 nan 4.420 nan 0.000 0.216 142 P C 1.054 178.110 177.300 -0.408 0.000 1.150 142 P CA 1.553 64.530 63.100 -0.206 0.000 0.837 142 P CB 0.043 31.497 31.700 -0.411 0.000 0.786 143 E N -0.192 119.835 120.200 -0.289 0.000 2.051 143 E HA -0.189 4.160 4.350 -0.001 0.000 0.192 143 E C 1.951 178.439 176.600 -0.187 0.000 0.991 143 E CA 1.306 57.547 56.400 -0.266 0.000 0.799 143 E CB -0.816 28.790 29.700 -0.156 0.000 0.748 143 E HN 0.413 nan 8.360 nan 0.000 0.449 144 E N 0.517 120.666 120.200 -0.086 0.000 2.051 144 E HA -0.187 4.162 4.350 -0.001 0.000 0.192 144 E C 2.022 178.648 176.600 0.044 0.000 0.991 144 E CA 1.185 57.578 56.400 -0.011 0.000 0.799 144 E CB -0.110 29.609 29.700 0.031 0.000 0.748 144 E HN 0.358 nan 8.360 nan 0.000 0.449 145 E N 0.649 120.901 120.200 0.086 0.000 2.150 145 E HA -0.200 4.150 4.350 -0.001 0.000 0.193 145 E C 2.116 178.830 176.600 0.191 0.000 0.985 145 E CA 0.715 57.288 56.400 0.288 0.000 0.814 145 E CB -0.027 29.873 29.700 0.334 0.000 0.752 145 E HN 0.283 nan 8.360 nan 0.000 0.466 146 Q N 0.253 119.879 119.800 -0.289 0.000 2.167 146 Q HA -0.084 4.255 4.340 -0.001 0.000 0.202 146 Q C 2.144 177.965 176.000 -0.297 0.000 0.970 146 Q CA 1.207 56.555 55.803 -0.758 0.000 0.855 146 Q CB -0.039 27.797 28.738 -1.504 0.000 0.911 146 Q HN 0.234 nan 8.270 nan 0.000 0.438 147 A N 0.626 123.366 122.820 -0.134 0.000 1.898 147 A HA -0.150 4.169 4.320 -0.001 0.000 0.216 147 A C 1.982 179.576 177.584 0.017 0.000 1.181 147 A CA 1.018 53.039 52.037 -0.025 0.000 0.620 147 A CB -0.519 18.467 19.000 -0.023 0.000 0.819 147 A HN 0.309 nan 8.150 nan 0.000 0.442 148 I N -0.794 119.806 120.570 0.050 0.000 2.226 148 I HA -0.212 3.957 4.170 -0.001 0.000 0.245 148 I C 2.402 178.480 176.117 -0.064 0.000 1.100 148 I CA 1.014 62.323 61.300 0.015 0.000 1.374 148 I CB -0.246 37.818 38.000 0.108 0.000 1.057 148 I HN 0.360 nan 8.210 nan 0.000 0.413 149 L N 1.323 122.582 121.223 0.060 0.000 2.046 149 L HA -0.228 4.112 4.340 -0.001 0.000 0.208 149 L C 2.445 179.395 176.870 0.133 0.000 1.077 149 L CA 1.896 56.799 54.840 0.104 0.000 0.747 149 L CB -0.776 41.485 42.059 0.337 0.000 0.896 149 L HN 0.123 nan 8.230 nan 0.000 0.432 150 K N -0.753 119.763 120.400 0.193 0.000 2.063 150 K HA -0.179 4.140 4.320 -0.001 0.000 0.208 150 K C 1.966 178.594 176.600 0.046 0.000 1.048 150 K CA 1.466 57.864 56.287 0.184 0.000 0.928 150 K CB -0.235 32.368 32.500 0.172 0.000 0.713 150 K HN 0.426 nan 8.250 nan 0.000 0.442 151 A N 1.164 123.985 122.820 0.001 0.000 1.898 151 A HA -0.127 4.193 4.320 -0.001 0.000 0.216 151 A C 2.038 179.568 177.584 -0.091 0.000 1.181 151 A CA 1.240 53.254 52.037 -0.038 0.000 0.620 151 A CB -0.593 18.385 19.000 -0.037 0.000 0.819 151 A HN 0.390 nan 8.150 nan 0.000 0.442 152 L N -0.106 121.028 121.223 -0.148 0.000 2.017 152 L HA -0.096 4.244 4.340 -0.001 0.000 0.208 152 L C 2.271 178.975 176.870 -0.277 0.000 1.073 152 L CA 1.688 56.372 54.840 -0.260 0.000 0.745 152 L CB -0.544 41.283 42.059 -0.386 0.000 0.894 152 L HN 0.400 nan 8.230 nan 0.000 0.432 153 L N -0.697 120.433 121.223 -0.154 0.000 2.083 153 L HA -0.181 4.158 4.340 -0.001 0.000 0.209 153 L C 2.570 179.349 176.870 -0.152 0.000 1.083 153 L CA 1.143 55.906 54.840 -0.128 0.000 0.752 153 L CB -0.835 41.223 42.059 -0.002 0.000 0.899 153 L HN 0.398 nan 8.230 nan 0.000 0.433 154 A N -0.412 122.338 122.820 -0.117 0.000 1.970 154 A HA 0.023 4.342 4.320 -0.001 0.000 0.216 154 A C 2.440 179.936 177.584 -0.147 0.000 1.170 154 A CA 1.339 53.313 52.037 -0.104 0.000 0.645 154 A CB -0.383 18.582 19.000 -0.058 0.000 0.816 154 A HN 0.377 nan 8.150 nan 0.000 0.447 155 A N -0.433 122.273 122.820 -0.190 0.000 1.935 155 A HA 0.344 4.664 4.320 -0.001 0.000 0.214 155 A C 1.036 178.330 177.584 -0.485 0.000 1.178 155 A CA -0.029 51.897 52.037 -0.184 0.000 0.640 155 A CB -0.414 18.571 19.000 -0.024 0.000 0.825 155 A HN 0.413 nan 8.150 nan 0.000 0.447 156 L N 1.131 121.875 121.223 -0.799 0.000 2.514 156 L HA 0.113 4.453 4.340 -0.001 0.000 0.280 156 L C -2.168 174.214 176.870 -0.814 0.000 1.223 156 L CA -1.471 52.644 54.840 -1.209 0.000 0.864 156 L CB 0.207 41.712 42.059 -0.922 0.000 1.118 156 L HN 0.137 nan 8.230 nan 0.000 0.494 157 P HA 0.169 nan 4.420 nan 0.000 0.272 157 P C -2.503 174.589 177.300 -0.347 0.000 1.240 157 P CA -1.225 61.484 63.100 -0.651 0.000 0.791 157 P CB -0.044 31.069 31.700 -0.978 0.000 0.978 158 P HA 0.098 nan 4.420 nan 0.000 0.265 158 P C 0.903 178.293 177.300 0.150 0.000 1.193 158 P CA 1.300 64.407 63.100 0.011 0.000 0.765 158 P CB 0.009 31.734 31.700 0.041 0.000 0.823 159 G N 1.586 110.479 108.800 0.154 0.000 2.213 159 G HA2 -0.164 3.795 3.960 -0.001 0.000 0.236 159 G HA3 -0.164 3.795 3.960 -0.001 0.000 0.236 159 G C 0.448 175.544 174.900 0.326 0.000 0.991 159 G CA -0.043 45.202 45.100 0.243 0.000 0.629 159 G HN 0.837 nan 8.290 nan 0.000 0.517 160 A N 0.206 123.211 122.820 0.308 0.000 2.445 160 A HA 0.631 4.950 4.320 -0.001 0.000 0.242 160 A C 0.423 178.145 177.584 0.229 0.000 1.075 160 A CA 0.709 52.974 52.037 0.381 0.000 0.777 160 A CB 0.354 19.407 19.000 0.089 0.000 1.013 160 A HN 0.446 nan 8.150 nan 0.000 0.493 161 K N 0.508 121.069 120.400 0.268 0.000 2.397 161 K HA 0.588 4.907 4.320 -0.001 0.000 0.253 161 K C -1.662 175.042 176.600 0.172 0.000 0.932 161 K CA -0.572 55.806 56.287 0.151 0.000 0.795 161 K CB 2.112 34.671 32.500 0.099 0.000 1.159 161 K HN 0.483 nan 8.250 nan 0.000 0.424 162 L N 2.590 123.863 121.223 0.084 0.000 2.385 162 L HA 0.493 4.832 4.340 -0.001 0.000 0.273 162 L C -1.239 175.608 176.870 -0.040 0.000 0.990 162 L CA -0.320 54.572 54.840 0.088 0.000 0.821 162 L CB 1.633 43.747 42.059 0.090 0.000 1.279 162 L HN 0.533 nan 8.230 nan 0.000 0.412 163 R N 4.878 125.329 120.500 -0.082 0.000 2.664 163 R HA 0.760 5.100 4.340 -0.001 0.000 0.286 163 R C -1.355 174.925 176.300 -0.034 0.000 0.967 163 R CA -0.771 55.172 56.100 -0.261 0.000 0.933 163 R CB 1.695 31.699 30.300 -0.493 0.000 1.146 163 R HN 0.569 nan 8.270 nan 0.000 0.468 164 L N 1.521 122.723 121.223 -0.036 0.000 2.333 164 L HA 0.393 4.733 4.340 -0.001 0.000 0.280 164 L C -0.751 176.030 176.870 -0.149 0.000 1.004 164 L CA -0.787 54.018 54.840 -0.057 0.000 0.820 164 L CB 1.849 43.853 42.059 -0.093 0.000 1.247 164 L HN 0.484 nan 8.230 nan 0.000 0.416 165 D N 2.073 122.339 120.400 -0.223 0.000 2.440 165 D HA 0.415 5.055 4.640 -0.001 0.000 0.239 165 D C 0.321 176.344 176.300 -0.462 0.000 1.084 165 D CA -0.296 53.550 54.000 -0.257 0.000 0.843 165 D CB 2.309 43.026 40.800 -0.138 0.000 1.097 165 D HN 0.605 nan 8.370 nan 0.000 0.531 166 A N 3.614 126.038 122.820 -0.661 0.000 2.218 166 A HA 0.063 4.383 4.320 -0.001 0.000 0.209 166 A C 0.904 178.132 177.584 -0.593 0.000 1.168 166 A CA 0.086 51.555 52.037 -0.946 0.000 0.804 166 A CB -0.550 17.356 19.000 -1.823 0.000 0.834 166 A HN 0.796 nan 8.150 nan 0.000 0.482 167 N N -1.534 116.935 118.700 -0.385 0.000 2.708 167 N HA -0.200 4.539 4.740 -0.001 0.000 0.249 167 N C 0.699 176.058 175.510 -0.251 0.000 1.097 167 N CA 1.022 53.921 53.050 -0.252 0.000 0.710 167 N CB -1.604 36.768 38.487 -0.191 0.000 1.032 167 N HN 1.218 nan 8.380 nan 0.000 0.551 168 G N -1.027 107.599 108.800 -0.290 0.000 2.225 168 G HA2 -0.355 3.604 3.960 -0.001 0.000 0.267 168 G HA3 -0.355 3.604 3.960 -0.001 0.000 0.267 168 G C 0.866 175.666 174.900 -0.167 0.000 1.024 168 G CA 0.939 45.914 45.100 -0.207 0.000 0.784 168 G HN 1.027 nan 8.290 nan 0.000 0.507 169 S N -2.058 113.492 115.700 -0.250 0.000 2.524 169 S HA 0.233 4.702 4.470 -0.001 0.000 0.216 169 S C 0.864 175.489 174.600 0.041 0.000 0.987 169 S CA -0.162 57.960 58.200 -0.130 0.000 0.909 169 S CB 0.261 63.364 63.200 -0.162 0.000 0.781 169 S HN 0.399 nan 8.310 nan 0.000 0.521 170 W N 4.017 125.285 121.300 -0.054 0.000 2.303 170 W HA 0.489 5.148 4.660 -0.000 0.000 0.334 170 W C 0.027 176.554 176.519 0.012 0.000 1.197 170 W CA -1.805 55.529 57.345 -0.017 0.000 1.262 170 W CB 0.171 29.617 29.460 -0.024 0.000 1.153 170 W HN 0.274 nan 8.180 nan 0.000 0.596 171 D N -0.052 120.503 120.400 0.258 0.000 2.432 171 D HA 0.264 4.903 4.640 -0.001 0.000 0.258 171 D C 1.107 177.503 176.300 0.161 0.000 1.146 171 D CA -0.520 53.573 54.000 0.156 0.000 1.015 171 D CB 0.833 41.691 40.800 0.097 0.000 1.107 171 D HN 0.239 nan 8.370 nan 0.000 0.529 172 R N -0.024 120.546 120.500 0.118 0.000 2.096 172 R HA -0.145 4.194 4.340 -0.001 0.000 0.240 172 R C 2.085 178.444 176.300 0.099 0.000 1.139 172 R CA 1.825 57.994 56.100 0.115 0.000 0.952 172 R CB -0.682 29.663 30.300 0.074 0.000 0.854 172 R HN 0.605 nan 8.270 nan 0.000 0.436 173 A N 0.268 123.126 122.820 0.063 0.000 1.902 173 A HA -0.137 4.182 4.320 -0.001 0.000 0.217 173 A C 2.174 179.765 177.584 0.012 0.000 1.181 173 A CA 1.861 53.920 52.037 0.037 0.000 0.623 173 A CB -0.704 18.307 19.000 0.018 0.000 0.818 173 A HN 0.287 nan 8.150 nan 0.000 0.443 174 T N 0.188 114.739 114.554 -0.005 0.000 2.777 174 T HA 0.028 4.377 4.350 -0.001 0.000 0.266 174 T C 2.231 176.812 174.700 -0.197 0.000 1.040 174 T CA 1.435 63.468 62.100 -0.112 0.000 1.141 174 T CB -0.397 68.399 68.868 -0.120 0.000 0.868 174 T HN 0.582 nan 8.240 nan 0.000 0.444 175 A N 2.194 124.993 122.820 -0.035 0.000 1.902 175 A HA -0.158 4.161 4.320 -0.001 0.000 0.217 175 A C 2.292 180.007 177.584 0.219 0.000 1.181 175 A CA 1.563 53.653 52.037 0.088 0.000 0.623 175 A CB -0.783 18.499 19.000 0.471 0.000 0.818 175 A HN 0.472 nan 8.150 nan 0.000 0.443 176 N N -0.183 118.642 118.700 0.208 0.000 2.104 176 N HA -0.167 4.572 4.740 -0.001 0.000 0.190 176 N C 1.959 177.566 175.510 0.161 0.000 1.024 176 N CA 1.398 54.581 53.050 0.221 0.000 0.853 176 N CB -0.235 38.329 38.487 0.128 0.000 1.008 176 N HN 0.506 nan 8.380 nan 0.000 0.424 177 R N -0.878 119.648 120.500 0.044 0.000 2.096 177 R HA -0.132 4.207 4.340 -0.001 0.000 0.235 177 R C 2.157 178.444 176.300 -0.021 0.000 1.127 177 R CA 1.200 57.291 56.100 -0.014 0.000 0.968 177 R CB -0.401 29.833 30.300 -0.111 0.000 0.861 177 R HN 0.382 nan 8.270 nan 0.000 0.440 178 W N 0.164 121.290 121.300 -0.291 0.000 2.358 178 W HA -0.150 4.509 4.660 -0.000 0.000 0.303 178 W C 1.806 178.218 176.519 -0.179 0.000 1.208 178 W CA 0.889 57.987 57.345 -0.410 0.000 1.274 178 W CB -0.289 28.539 29.460 -1.054 0.000 1.138 178 W HN -0.030 nan 8.180 nan 0.000 0.515 179 F N -0.313 119.818 119.950 0.302 0.000 2.293 179 F HA -0.112 4.414 4.527 -0.001 0.000 0.300 179 F C 2.329 178.249 175.800 0.200 0.000 1.086 179 F CA 1.340 59.499 58.000 0.265 0.000 1.375 179 F CB -1.286 37.829 39.000 0.192 0.000 1.045 179 F HN -0.131 nan 8.300 nan 0.000 0.516 180 A N -1.043 121.954 122.820 0.295 0.000 1.898 180 A HA -0.220 4.100 4.320 -0.001 0.000 0.216 180 A C 2.066 179.740 177.584 0.150 0.000 1.181 180 A CA 1.244 53.384 52.037 0.173 0.000 0.620 180 A CB -1.457 17.611 19.000 0.113 0.000 0.819 180 A HN 0.580 nan 8.150 nan 0.000 0.442 181 W N 0.618 121.926 121.300 0.013 0.000 2.355 181 W HA -0.139 4.520 4.660 -0.001 0.000 0.309 181 W C 1.790 178.359 176.519 0.084 0.000 1.206 181 W CA 1.909 59.265 57.345 0.020 0.000 1.284 181 W CB -0.230 29.165 29.460 -0.108 0.000 1.145 181 W HN 0.251 nan 8.180 nan 0.000 0.502 182 L N 0.211 121.741 121.223 0.511 0.000 2.046 182 L HA -0.233 4.107 4.340 -0.001 0.000 0.208 182 L C 2.325 179.279 176.870 0.140 0.000 1.077 182 L CA 1.813 56.898 54.840 0.409 0.000 0.747 182 L CB -1.085 41.267 42.059 0.489 0.000 0.896 182 L HN -0.022 nan 8.230 nan 0.000 0.432 183 D N 0.100 120.581 120.400 0.135 0.000 2.190 183 D HA -0.187 4.453 4.640 -0.001 0.000 0.200 183 D C 2.226 178.470 176.300 -0.092 0.000 0.992 183 D CA 1.491 55.521 54.000 0.050 0.000 0.854 183 D CB 0.225 41.062 40.800 0.062 0.000 0.936 183 D HN 0.243 nan 8.370 nan 0.000 0.462 184 R N -1.216 119.133 120.500 -0.252 0.000 2.039 184 R HA 0.094 4.433 4.340 -0.001 0.000 0.218 184 R C 2.343 178.298 176.300 -0.574 0.000 1.220 184 R CA 0.599 56.413 56.100 -0.475 0.000 0.993 184 R CB -0.495 29.349 30.300 -0.759 0.000 0.881 184 R HN 0.338 nan 8.270 nan 0.000 0.450 185 H N 0.422 119.127 119.070 -0.608 0.000 2.555 185 H HA 0.112 4.667 4.556 -0.001 0.000 0.269 185 H C 0.820 175.885 175.328 -0.438 0.000 0.988 185 H CA 0.495 56.112 56.048 -0.719 0.000 1.178 185 H CB -0.431 28.426 29.762 -1.508 0.000 1.373 185 H HN 0.200 nan 8.280 nan 0.000 0.588 186 G N 1.580 110.281 108.800 -0.165 0.000 2.380 186 G HA2 -0.049 3.910 3.960 -0.001 0.000 0.242 186 G HA3 -0.049 3.910 3.960 -0.001 0.000 0.242 186 G C 0.388 175.310 174.900 0.037 0.000 1.298 186 G CA -0.369 44.766 45.100 0.058 0.000 0.878 186 G HN 0.270 nan 8.290 nan 0.000 0.542 187 N N 0.914 119.659 118.700 0.075 0.000 2.489 187 N HA 0.230 4.970 4.740 -0.001 0.000 0.284 187 N C 1.516 177.060 175.510 0.057 0.000 1.158 187 N CA 0.015 53.092 53.050 0.045 0.000 0.965 187 N CB 1.629 40.136 38.487 0.034 0.000 1.195 187 N HN 0.353 nan 8.380 nan 0.000 0.506 188 G N 1.227 110.054 108.800 0.044 0.000 2.615 188 G HA2 -0.170 3.790 3.960 -0.001 0.000 0.213 188 G HA3 -0.170 3.790 3.960 -0.001 0.000 0.213 188 G C 1.079 176.017 174.900 0.063 0.000 1.135 188 G CA 0.553 45.686 45.100 0.055 0.000 0.772 188 G HN 0.647 nan 8.290 nan 0.000 0.542 189 K N -0.382 120.052 120.400 0.056 0.000 2.400 189 K HA 0.167 4.486 4.320 -0.001 0.000 0.194 189 K C 0.330 176.968 176.600 0.063 0.000 1.033 189 K CA -0.099 56.221 56.287 0.054 0.000 1.021 189 K CB 0.368 32.881 32.500 0.022 0.000 0.808 189 K HN 0.198 nan 8.250 nan 0.000 0.505 190 I N 2.135 122.756 120.570 0.084 0.000 2.347 190 I HA -0.010 4.160 4.170 -0.001 0.000 0.294 190 I C 1.412 177.565 176.117 0.059 0.000 1.090 190 I CA 0.541 61.896 61.300 0.091 0.000 1.314 190 I CB 0.816 38.913 38.000 0.162 0.000 1.423 190 I HN 0.226 nan 8.210 nan 0.000 0.503 191 E N 7.055 127.225 120.200 -0.050 0.000 2.046 191 E HA -0.085 4.264 4.350 -0.001 0.000 0.190 191 E C -0.636 175.946 176.600 -0.030 0.000 0.982 191 E CA 1.114 57.437 56.400 -0.128 0.000 0.800 191 E CB 0.452 29.926 29.700 -0.376 0.000 0.756 191 E HN 0.658 nan 8.360 nan 0.000 0.449 192 Y N -4.794 115.492 120.300 -0.023 0.000 2.810 192 Y HA 0.434 4.983 4.550 -0.002 0.000 0.355 192 Y C -1.546 174.396 175.900 0.069 0.000 1.211 192 Y CA -1.571 56.553 58.100 0.040 0.000 1.112 192 Y CB 0.904 39.326 38.460 -0.063 0.000 1.383 192 Y HN -0.344 nan 8.280 nan 0.000 0.458 193 V N 1.920 122.122 119.914 0.480 0.000 2.370 193 V HA 0.311 4.431 4.120 -0.001 0.000 0.283 193 V C -0.392 175.879 176.094 0.294 0.000 1.023 193 V CA -0.527 61.955 62.300 0.303 0.000 0.857 193 V CB 1.297 33.306 31.823 0.310 0.000 0.985 193 V HN 0.744 nan 8.190 nan 0.000 0.443 194 E N 3.441 123.747 120.200 0.178 0.000 2.229 194 E HA 0.310 4.660 4.350 -0.001 0.000 0.283 194 E C -0.068 176.470 176.600 -0.103 0.000 1.030 194 E CA -0.519 55.917 56.400 0.061 0.000 0.836 194 E CB 0.579 30.353 29.700 0.123 0.000 1.068 194 E HN 0.626 nan 8.360 nan 0.000 0.401 195 Q N 3.719 123.453 119.800 -0.110 0.000 2.439 195 Q HA -0.168 4.171 4.340 -0.001 0.000 0.361 195 Q C -2.000 173.880 176.000 -0.199 0.000 1.408 195 Q CA 0.595 56.303 55.803 -0.157 0.000 1.052 195 Q CB -0.244 28.384 28.738 -0.184 0.000 1.233 195 Q HN 0.504 nan 8.270 nan 0.000 0.347 196 P HA -0.135 nan 4.420 nan 0.000 0.218 196 P C 0.085 177.399 177.300 0.023 0.000 1.149 196 P CA 1.214 64.270 63.100 -0.074 0.000 0.817 196 P CB 0.334 32.320 31.700 0.478 0.000 0.785 197 L N -0.070 121.190 121.223 0.061 0.000 2.323 197 L HA 0.513 4.852 4.340 -0.001 0.000 0.265 197 L C -2.416 174.449 176.870 -0.008 0.000 1.012 197 L CA -3.016 51.867 54.840 0.070 0.000 0.820 197 L CB 2.072 44.209 42.059 0.130 0.000 1.334 197 L HN -0.277 nan 8.230 nan 0.000 0.427 198 P HA 0.133 nan 4.420 nan 0.000 0.272 198 P C -2.411 174.890 177.300 0.002 0.000 1.223 198 P CA -1.386 61.693 63.100 -0.035 0.000 0.784 198 P CB 0.371 32.057 31.700 -0.023 0.000 0.923 199 P HA -0.211 nan 4.420 nan 0.000 0.217 199 P C 1.216 178.605 177.300 0.149 0.000 1.148 199 P CA 1.650 64.779 63.100 0.049 0.000 0.828 199 P CB -0.266 31.421 31.700 -0.022 0.000 0.783 200 D N -0.613 119.849 120.400 0.103 0.000 2.264 200 D HA -0.177 4.462 4.640 -0.001 0.000 0.208 200 D C 0.758 177.169 176.300 0.184 0.000 0.966 200 D CA 0.826 54.913 54.000 0.145 0.000 0.864 200 D CB -0.675 40.171 40.800 0.077 0.000 0.933 200 D HN 0.291 nan 8.370 nan 0.000 0.499 201 Q N 0.843 120.725 119.800 0.137 0.000 3.041 201 Q HA 0.091 4.430 4.340 -0.001 0.000 0.372 201 Q C 0.933 177.014 176.000 0.135 0.000 1.241 201 Q CA -0.613 55.233 55.803 0.072 0.000 1.010 201 Q CB -0.132 28.639 28.738 0.055 0.000 1.467 201 Q HN 0.523 nan 8.270 nan 0.000 0.462 202 W N 0.050 121.435 121.300 0.142 0.000 2.388 202 W HA -0.189 4.471 4.660 -0.001 0.000 0.294 202 W C 0.486 177.154 176.519 0.248 0.000 1.212 202 W CA 0.727 58.237 57.345 0.274 0.000 1.271 202 W CB -0.314 29.216 29.460 0.116 0.000 1.126 202 W HN 0.311 nan 8.180 nan 0.000 0.535 203 Q N 1.586 120.905 119.800 -0.803 0.000 2.084 203 Q HA -0.055 4.285 4.340 -0.001 0.000 0.202 203 Q C 2.789 178.680 176.000 -0.182 0.000 0.978 203 Q CA 2.798 58.165 55.803 -0.727 0.000 0.844 203 Q CB -0.940 27.233 28.738 -0.941 0.000 0.898 203 Q HN 0.345 nan 8.270 nan 0.000 0.426 204 A N 0.416 123.171 122.820 -0.108 0.000 1.898 204 A HA -0.115 4.205 4.320 -0.001 0.000 0.216 204 A C 2.057 179.706 177.584 0.108 0.000 1.181 204 A CA 0.970 53.011 52.037 0.006 0.000 0.620 204 A CB -0.675 18.337 19.000 0.021 0.000 0.819 204 A HN 0.316 nan 8.150 nan 0.000 0.442 205 L N -1.113 120.226 121.223 0.192 0.000 1.989 205 L HA -0.207 4.133 4.340 -0.001 0.000 0.211 205 L C 2.587 179.707 176.870 0.417 0.000 1.071 205 L CA 1.453 56.459 54.840 0.277 0.000 0.749 205 L CB -0.524 41.682 42.059 0.245 0.000 0.890 205 L HN 0.474 nan 8.230 nan 0.000 0.431 206 L N -0.786 120.760 121.223 0.537 0.000 2.017 206 L HA -0.223 4.117 4.340 -0.001 0.000 0.208 206 L C 2.761 179.759 176.870 0.214 0.000 1.073 206 L CA 2.049 57.221 54.840 0.554 0.000 0.745 206 L CB -0.654 41.760 42.059 0.592 0.000 0.894 206 L HN 0.197 nan 8.230 nan 0.000 0.432 207 S N -0.952 114.821 115.700 0.122 0.000 2.359 207 S HA -0.194 4.275 4.470 -0.001 0.000 0.224 207 S C 2.077 176.666 174.600 -0.018 0.000 1.035 207 S CA 1.738 59.957 58.200 0.031 0.000 1.018 207 S CB -0.435 62.767 63.200 0.004 0.000 0.876 207 S HN 0.472 nan 8.310 nan 0.000 0.448 208 L N 0.986 122.197 121.223 -0.019 0.000 2.012 208 L HA -0.120 4.220 4.340 -0.001 0.000 0.210 208 L C 2.964 179.686 176.870 -0.247 0.000 1.073 208 L CA 1.403 56.163 54.840 -0.133 0.000 0.748 208 L CB -0.759 41.217 42.059 -0.140 0.000 0.891 208 L HN 0.442 nan 8.230 nan 0.000 0.431 209 A N -0.610 122.075 122.820 -0.226 0.000 1.978 209 A HA -0.248 4.072 4.320 -0.001 0.000 0.220 209 A C 2.093 179.476 177.584 -0.335 0.000 1.170 209 A CA 1.560 53.350 52.037 -0.411 0.000 0.636 209 A CB -0.425 18.084 19.000 -0.818 0.000 0.810 209 A HN 0.554 nan 8.150 nan 0.000 0.448 210 Q N -0.962 118.715 119.800 -0.205 0.000 2.451 210 Q HA -0.011 4.328 4.340 -0.001 0.000 0.206 210 Q C 1.557 177.489 176.000 -0.113 0.000 0.947 210 Q CA 1.272 56.988 55.803 -0.145 0.000 0.937 210 Q CB 0.083 28.779 28.738 -0.071 0.000 1.025 210 Q HN 0.881 nan 8.270 nan 0.000 0.511 211 T N -4.086 110.395 114.554 -0.122 0.000 2.980 211 T HA 0.173 4.522 4.350 -0.001 0.000 0.252 211 T C 0.680 175.327 174.700 -0.088 0.000 0.962 211 T CA 0.044 62.092 62.100 -0.087 0.000 0.932 211 T CB -0.166 68.667 68.868 -0.059 0.000 1.188 211 T HN 0.068 nan 8.240 nan 0.000 0.500 212 V N 1.910 121.737 119.914 -0.145 0.000 2.785 212 V HA 0.625 4.744 4.120 -0.001 0.000 0.300 212 V C 1.666 177.718 176.094 -0.070 0.000 1.062 212 V CA 0.075 62.310 62.300 -0.108 0.000 1.029 212 V CB 1.000 32.679 31.823 -0.239 0.000 1.024 212 V HN 0.439 nan 8.190 nan 0.000 0.477 213 T N -0.067 114.494 114.554 0.013 0.000 2.896 213 T HA -0.011 4.338 4.350 -0.001 0.000 0.263 213 T C 0.924 175.668 174.700 0.072 0.000 1.050 213 T CA 1.036 63.154 62.100 0.029 0.000 1.140 213 T CB -0.661 68.233 68.868 0.043 0.000 0.877 213 T HN 0.781 nan 8.240 nan 0.000 0.457 214 T N 3.229 117.880 114.554 0.161 0.000 2.888 214 T HA 0.568 4.917 4.350 -0.001 0.000 0.301 214 T C 0.468 175.288 174.700 0.201 0.000 1.001 214 T CA -0.190 62.061 62.100 0.253 0.000 1.147 214 T CB 0.685 69.829 68.868 0.459 0.000 0.931 214 T HN 0.626 nan 8.240 nan 0.000 0.541 215 A N 4.001 126.958 122.820 0.228 0.000 2.425 215 A HA 0.557 4.876 4.320 -0.001 0.000 0.242 215 A C 0.109 177.858 177.584 0.274 0.000 1.077 215 A CA -0.346 51.821 52.037 0.215 0.000 0.781 215 A CB -0.033 19.228 19.000 0.435 0.000 1.020 215 A HN 0.846 nan 8.150 nan 0.000 0.494 216 I N 0.566 121.210 120.570 0.123 0.000 2.569 216 I HA 0.581 4.751 4.170 -0.001 0.000 0.296 216 I C 0.315 176.539 176.117 0.178 0.000 1.028 216 I CA -0.481 60.929 61.300 0.183 0.000 1.082 216 I CB 2.144 40.213 38.000 0.116 0.000 1.264 216 I HN 0.702 nan 8.210 nan 0.000 0.429 217 A N 6.705 129.535 122.820 0.017 0.000 2.355 217 A HA 0.813 5.133 4.320 -0.001 0.000 0.317 217 A C -0.915 176.533 177.584 -0.226 0.000 1.094 217 A CA -0.542 51.362 52.037 -0.223 0.000 0.764 217 A CB 1.113 19.537 19.000 -0.960 0.000 1.230 217 A HN 0.666 nan 8.150 nan 0.000 0.448 218 L N 1.849 122.827 121.223 -0.410 0.000 2.307 218 L HA 0.390 4.729 4.340 -0.001 0.000 0.282 218 L C 0.520 177.200 176.870 -0.317 0.000 1.051 218 L CA -0.288 54.206 54.840 -0.577 0.000 0.804 218 L CB 1.386 42.777 42.059 -1.113 0.000 1.197 218 L HN 1.000 nan 8.230 nan 0.000 0.431 219 D N 0.473 120.747 120.400 -0.209 0.000 3.045 219 D HA -0.029 4.610 4.640 -0.001 0.000 0.196 219 D C 1.422 177.760 176.300 0.064 0.000 1.520 219 D CA 0.238 54.222 54.000 -0.027 0.000 1.466 219 D CB 0.299 41.115 40.800 0.026 0.000 1.152 219 D HN 0.451 nan 8.370 nan 0.000 0.254 220 E N 0.241 120.405 120.200 -0.060 0.000 2.209 220 E HA -0.046 4.304 4.350 -0.001 0.000 0.196 220 E C 1.956 178.428 176.600 -0.213 0.000 0.993 220 E CA 1.144 57.344 56.400 -0.333 0.000 0.819 220 E CB -0.113 29.294 29.700 -0.488 0.000 0.745 220 E HN 0.081 nan 8.360 nan 0.000 0.477 221 S N -0.444 115.148 115.700 -0.179 0.000 2.453 221 S HA -0.026 4.443 4.470 -0.001 0.000 0.231 221 S C 0.569 175.153 174.600 -0.026 0.000 1.005 221 S CA 0.710 58.839 58.200 -0.118 0.000 0.949 221 S CB 0.188 63.209 63.200 -0.298 0.000 0.774 221 S HN 0.206 nan 8.310 nan 0.000 0.510 222 V N -0.567 119.330 119.914 -0.030 0.000 2.357 222 V HA 0.570 4.689 4.120 -0.001 0.000 0.281 222 V C 0.308 176.486 176.094 0.140 0.000 1.015 222 V CA -0.602 61.742 62.300 0.074 0.000 0.827 222 V CB 1.081 32.951 31.823 0.078 0.000 1.018 222 V HN -0.021 nan 8.190 nan 0.000 0.432 223 V N 3.069 123.068 119.914 0.142 0.000 2.721 223 V HA 0.151 4.270 4.120 -0.001 0.000 0.236 223 V C 1.413 177.578 176.094 0.119 0.000 1.116 223 V CA 1.469 63.870 62.300 0.168 0.000 1.148 223 V CB 0.680 32.609 31.823 0.177 0.000 0.886 223 V HN 0.971 nan 8.190 nan 0.000 0.490 224 S N 0.244 115.951 115.700 0.013 0.000 2.713 224 S HA 0.637 5.107 4.470 -0.001 0.000 0.283 224 S C 1.172 175.553 174.600 -0.364 0.000 1.161 224 S CA 0.092 58.187 58.200 -0.175 0.000 0.999 224 S CB 1.686 64.795 63.200 -0.153 0.000 1.039 224 S HN 0.434 nan 8.310 nan 0.000 0.548 225 A N 1.306 123.592 122.820 -0.890 0.000 1.940 225 A HA 0.116 4.436 4.320 -0.001 0.000 0.219 225 A C 2.349 179.748 177.584 -0.309 0.000 1.176 225 A CA 1.884 53.372 52.037 -0.914 0.000 0.631 225 A CB -1.694 16.718 19.000 -0.979 0.000 0.814 225 A HN 1.367 nan 8.150 nan 0.000 0.446 226 A N -0.158 122.515 122.820 -0.245 0.000 1.908 226 A HA -0.198 4.122 4.320 -0.001 0.000 0.218 226 A C 1.929 179.458 177.584 -0.093 0.000 1.181 226 A CA 1.710 53.660 52.037 -0.144 0.000 0.627 226 A CB -0.502 18.419 19.000 -0.130 0.000 0.818 226 A HN 0.658 nan 8.150 nan 0.000 0.445 227 E N -0.494 119.674 120.200 -0.054 0.000 2.107 227 E HA -0.079 4.270 4.350 -0.001 0.000 0.191 227 E C 1.975 178.673 176.600 0.164 0.000 0.982 227 E CA 1.057 57.481 56.400 0.040 0.000 0.809 227 E CB -0.214 29.538 29.700 0.086 0.000 0.756 227 E HN 0.406 nan 8.360 nan 0.000 0.459 228 V N 1.326 121.312 119.914 0.120 0.000 2.295 228 V HA -0.283 3.836 4.120 -0.001 0.000 0.246 228 V C 2.466 178.601 176.094 0.069 0.000 1.049 228 V CA 2.005 64.381 62.300 0.127 0.000 1.024 228 V CB -0.470 31.384 31.823 0.051 0.000 0.648 228 V HN 0.204 nan 8.190 nan 0.000 0.447 229 Q N 0.708 120.508 119.800 -0.000 0.000 2.061 229 Q HA -0.249 4.090 4.340 -0.001 0.000 0.204 229 Q C 2.311 178.305 176.000 -0.010 0.000 0.984 229 Q CA 2.256 58.046 55.803 -0.022 0.000 0.846 229 Q CB -0.460 28.246 28.738 -0.054 0.000 0.902 229 Q HN 0.562 nan 8.270 nan 0.000 0.421 230 R N -1.274 119.193 120.500 -0.055 0.000 2.091 230 R HA -0.176 4.163 4.340 -0.001 0.000 0.238 230 R C 1.836 178.032 176.300 -0.172 0.000 1.136 230 R CA 1.851 57.843 56.100 -0.181 0.000 0.959 230 R CB -0.548 29.558 30.300 -0.323 0.000 0.856 230 R HN 0.436 nan 8.270 nan 0.000 0.437 231 W N -0.390 120.917 121.300 0.011 0.000 2.436 231 W HA -0.063 4.596 4.660 -0.001 0.000 0.284 231 W C 2.090 178.765 176.519 0.259 0.000 1.225 231 W CA 0.404 57.814 57.345 0.109 0.000 1.271 231 W CB -0.055 29.460 29.460 0.092 0.000 1.114 231 W HN -0.086 nan 8.180 nan 0.000 0.559 232 V N 0.376 120.541 119.914 0.417 0.000 2.358 232 V HA -0.289 3.830 4.120 -0.001 0.000 0.246 232 V C 1.654 177.866 176.094 0.196 0.000 1.047 232 V CA 2.068 64.557 62.300 0.314 0.000 1.035 232 V CB -0.710 31.175 31.823 0.103 0.000 0.658 232 V HN 0.062 nan 8.190 nan 0.000 0.452 233 D N -0.294 120.164 120.400 0.097 0.000 2.310 233 D HA -0.089 4.550 4.640 -0.001 0.000 0.212 233 D C 2.250 178.576 176.300 0.043 0.000 0.965 233 D CA 0.763 54.786 54.000 0.038 0.000 0.879 233 D CB -0.191 40.594 40.800 -0.025 0.000 0.921 233 D HN 0.389 nan 8.370 nan 0.000 0.510 234 R N -0.362 120.180 120.500 0.070 0.000 2.299 234 R HA 0.154 4.493 4.340 -0.001 0.000 0.197 234 R C 1.071 177.498 176.300 0.211 0.000 0.971 234 R CA 0.533 56.687 56.100 0.089 0.000 1.030 234 R CB 0.385 30.683 30.300 -0.003 0.000 0.932 234 R HN 0.097 nan 8.270 nan 0.000 0.477 235 G N 0.804 109.749 108.800 0.242 0.000 2.171 235 G HA2 -0.244 3.716 3.960 -0.001 0.000 0.238 235 G HA3 -0.244 3.716 3.960 -0.001 0.000 0.238 235 G C -0.353 174.716 174.900 0.282 0.000 1.039 235 G CA -0.264 44.966 45.100 0.217 0.000 0.759 235 G HN 0.442 nan 8.290 nan 0.000 0.501 236 W N 1.645 123.079 121.300 0.222 0.000 2.417 236 W HA 0.282 4.941 4.660 -0.002 0.000 0.332 236 W C -0.910 175.604 176.519 -0.009 0.000 1.413 236 W CA -0.627 56.796 57.345 0.129 0.000 1.299 236 W CB 0.905 30.425 29.460 0.101 0.000 1.304 236 W HN 0.236 nan 8.180 nan 0.000 0.565 237 P HA 0.111 nan 4.420 nan 0.000 0.257 237 P C 0.709 177.501 177.300 -0.846 0.000 1.241 237 P CA 0.358 63.101 63.100 -0.594 0.000 0.816 237 P CB 0.715 32.141 31.700 -0.457 0.000 1.150 238 G N 0.068 107.926 108.800 -1.571 0.000 2.630 238 G HA2 0.438 4.397 3.960 -0.001 0.000 0.223 238 G HA3 0.438 4.397 3.960 -0.001 0.000 0.223 238 G C -0.782 173.734 174.900 -0.641 0.000 1.434 238 G CA -0.508 43.961 45.100 -1.051 0.000 1.057 238 G HN -0.059 nan 8.290 nan 0.000 0.570 239 F N -1.125 118.709 119.950 -0.193 0.000 2.378 239 F HA 0.602 5.127 4.527 -0.002 0.000 0.325 239 F C -0.365 175.238 175.800 -0.328 0.000 1.097 239 F CA -0.167 57.699 58.000 -0.223 0.000 1.079 239 F CB 1.618 40.346 39.000 -0.455 0.000 1.240 239 F HN 0.049 nan 8.300 nan 0.000 0.519 240 F N 0.994 120.971 119.950 0.046 0.000 2.477 240 F HA 0.480 5.007 4.527 -0.000 0.000 0.335 240 F C -0.575 175.115 175.800 -0.184 0.000 1.130 240 F CA -1.050 56.879 58.000 -0.120 0.000 0.948 240 F CB 1.522 40.444 39.000 -0.130 0.000 1.154 240 F HN -0.064 nan 8.300 nan 0.000 0.439 241 V N 5.634 125.521 119.914 -0.044 0.000 2.353 241 V HA 0.234 4.353 4.120 -0.001 0.000 0.264 241 V C 0.117 176.157 176.094 -0.090 0.000 1.049 241 V CA -0.439 61.807 62.300 -0.090 0.000 0.896 241 V CB 0.400 32.178 31.823 -0.075 0.000 1.025 241 V HN 0.411 nan 8.190 nan 0.000 0.475 242 I N 5.532 125.976 120.570 -0.210 0.000 2.325 242 I HA 0.346 4.515 4.170 -0.001 0.000 0.291 242 I C 0.262 176.325 176.117 -0.089 0.000 1.019 242 I CA -0.726 60.443 61.300 -0.219 0.000 1.302 242 I CB 1.300 38.972 38.000 -0.546 0.000 1.401 242 I HN 0.490 nan 8.210 nan 0.000 0.485 243 K N 4.689 125.069 120.400 -0.032 0.000 2.296 243 K HA 0.268 4.587 4.320 -0.001 0.000 0.257 243 K C 1.192 177.797 176.600 0.008 0.000 1.088 243 K CA -0.137 56.120 56.287 -0.049 0.000 0.980 243 K CB 0.534 32.947 32.500 -0.144 0.000 1.430 243 K HN 0.495 nan 8.250 nan 0.000 0.441 244 T N 0.579 115.173 114.554 0.068 0.000 2.699 244 T HA -0.266 4.083 4.350 -0.001 0.000 0.268 244 T C 1.795 176.342 174.700 -0.254 0.000 1.036 244 T CA 1.895 64.040 62.100 0.074 0.000 1.147 244 T CB -0.076 68.962 68.868 0.284 0.000 0.862 244 T HN 0.601 nan 8.240 nan 0.000 0.446 245 A N 0.611 123.108 122.820 -0.538 0.000 2.121 245 A HA 0.120 4.439 4.320 -0.001 0.000 0.218 245 A C 2.044 179.334 177.584 -0.490 0.000 1.154 245 A CA 0.957 52.331 52.037 -1.104 0.000 0.679 245 A CB -0.514 18.147 19.000 -0.565 0.000 0.795 245 A HN 0.557 nan 8.150 nan 0.000 0.458 246 L N -3.148 117.967 121.223 -0.180 0.000 2.638 246 L HA 0.223 4.562 4.340 -0.001 0.000 0.232 246 L C 1.978 178.899 176.870 0.085 0.000 1.099 246 L CA 0.005 54.825 54.840 -0.032 0.000 0.883 246 L CB -0.209 41.826 42.059 -0.041 0.000 1.136 246 L HN 0.359 nan 8.230 nan 0.000 0.492 247 F N 1.544 121.476 119.950 -0.029 0.000 2.146 247 F HA 0.209 4.736 4.527 -0.001 0.000 0.298 247 F C 1.387 177.233 175.800 0.078 0.000 1.096 247 F CA 1.410 59.428 58.000 0.030 0.000 1.275 247 F CB 0.119 39.145 39.000 0.044 0.000 1.008 247 F HN 0.093 nan 8.300 nan 0.000 0.480 248 G N -0.448 108.499 108.800 0.245 0.000 2.250 248 G HA2 -0.074 3.885 3.960 -0.001 0.000 0.252 248 G HA3 -0.074 3.885 3.960 -0.001 0.000 0.252 248 G C -1.613 173.511 174.900 0.373 0.000 1.325 248 G CA -0.369 44.825 45.100 0.157 0.000 1.091 248 G HN 0.141 nan 8.290 nan 0.000 0.476 249 D N 1.132 121.688 120.400 0.259 0.000 2.417 249 D HA 0.345 4.984 4.640 -0.001 0.000 0.250 249 D C -0.889 175.659 176.300 0.414 0.000 1.166 249 D CA -1.316 52.852 54.000 0.281 0.000 0.881 249 D CB 1.514 42.408 40.800 0.157 0.000 1.164 249 D HN -0.026 nan 8.370 nan 0.000 0.467 250 P HA -0.130 nan 4.420 nan 0.000 0.217 250 P C 0.662 178.257 177.300 0.493 0.000 1.148 250 P CA 0.835 64.266 63.100 0.552 0.000 0.828 250 P CB 0.308 32.253 31.700 0.408 0.000 0.783 251 D N -1.384 119.207 120.400 0.318 0.000 2.263 251 D HA -0.082 4.557 4.640 -0.001 0.000 0.208 251 D C 1.871 178.321 176.300 0.250 0.000 0.971 251 D CA 1.022 55.171 54.000 0.249 0.000 0.867 251 D CB -0.416 40.474 40.800 0.150 0.000 0.929 251 D HN 0.134 nan 8.370 nan 0.000 0.492 252 S N 0.406 116.281 115.700 0.291 0.000 2.402 252 S HA -0.102 4.368 4.470 -0.001 0.000 0.229 252 S C 1.795 176.593 174.600 0.330 0.000 1.021 252 S CA 0.210 58.569 58.200 0.264 0.000 0.974 252 S CB 0.020 63.344 63.200 0.207 0.000 0.800 252 S HN 0.183 nan 8.310 nan 0.000 0.484 253 L N 1.468 122.925 121.223 0.390 0.000 2.072 253 L HA 0.073 4.413 4.340 -0.001 0.000 0.205 253 L C 2.161 179.026 176.870 -0.008 0.000 1.079 253 L CA 1.549 56.405 54.840 0.028 0.000 0.752 253 L CB -0.835 40.898 42.059 -0.543 0.000 0.906 253 L HN 0.104 nan 8.230 nan 0.000 0.436 254 S N -0.342 115.467 115.700 0.183 0.000 2.382 254 S HA -0.159 4.310 4.470 -0.001 0.000 0.228 254 S C 1.795 176.464 174.600 0.114 0.000 1.027 254 S CA 1.520 59.849 58.200 0.217 0.000 0.991 254 S CB -0.517 62.886 63.200 0.338 0.000 0.823 254 S HN 0.428 nan 8.310 nan 0.000 0.469 255 L N 1.678 122.967 121.223 0.110 0.000 2.056 255 L HA 0.064 4.403 4.340 -0.001 0.000 0.207 255 L C 1.944 178.836 176.870 0.036 0.000 1.078 255 L CA 1.528 56.410 54.840 0.070 0.000 0.749 255 L CB -0.646 41.454 42.059 0.069 0.000 0.901 255 L HN 0.262 nan 8.230 nan 0.000 0.433 256 L N -1.237 120.003 121.223 0.028 0.000 2.046 256 L HA -0.249 4.091 4.340 -0.001 0.000 0.208 256 L C 2.471 179.315 176.870 -0.044 0.000 1.077 256 L CA 1.296 56.126 54.840 -0.017 0.000 0.747 256 L CB -0.458 41.580 42.059 -0.035 0.000 0.896 256 L HN 0.299 nan 8.230 nan 0.000 0.432 257 L N -0.837 120.354 121.223 -0.053 0.000 2.131 257 L HA -0.184 4.156 4.340 -0.001 0.000 0.210 257 L C 2.559 179.424 176.870 -0.008 0.000 1.092 257 L CA 1.104 55.913 54.840 -0.052 0.000 0.759 257 L CB -0.388 41.633 42.059 -0.063 0.000 0.903 257 L HN 0.190 nan 8.230 nan 0.000 0.435 258 R N -0.848 119.660 120.500 0.013 0.000 2.280 258 R HA -0.001 4.339 4.340 -0.001 0.000 0.207 258 R C 1.527 177.835 176.300 0.012 0.000 1.043 258 R CA 0.446 56.559 56.100 0.022 0.000 1.006 258 R CB 0.070 30.390 30.300 0.033 0.000 0.885 258 R HN 0.400 nan 8.270 nan 0.000 0.467 259 R N -1.386 119.116 120.500 0.003 0.000 2.120 259 R HA 0.227 4.566 4.340 -0.001 0.000 0.117 259 R C 1.664 177.962 176.300 -0.003 0.000 1.688 259 R CA 0.071 56.172 56.100 0.001 0.000 1.540 259 R CB -0.454 29.846 30.300 -0.001 0.000 1.245 259 R HN 0.068 nan 8.270 nan 0.000 0.482 260 G N 0.958 109.755 108.800 -0.005 0.000 3.088 260 G HA2 0.086 4.045 3.960 -0.001 0.000 0.212 260 G HA3 0.086 4.045 3.960 -0.001 0.000 0.212 260 G C -0.216 174.682 174.900 -0.004 0.000 1.173 260 G CA -0.126 44.976 45.100 0.004 0.000 0.779 260 G HN 0.021 nan 8.290 nan 0.000 0.540 261 L N 1.226 122.421 121.223 -0.047 0.000 2.276 261 L HA 0.430 4.770 4.340 -0.001 0.000 0.286 261 L C -0.525 176.312 176.870 -0.055 0.000 1.061 261 L CA -0.870 53.913 54.840 -0.096 0.000 0.807 261 L CB 1.042 42.972 42.059 -0.215 0.000 1.177 261 L HN -0.103 nan 8.230 nan 0.000 0.429 262 E N 6.741 126.935 120.200 -0.009 0.000 2.223 262 E HA 0.180 4.530 4.350 -0.001 0.000 0.282 262 E C -1.855 174.745 176.600 0.001 0.000 1.046 262 E CA -1.780 54.623 56.400 0.006 0.000 0.857 262 E CB 1.142 30.854 29.700 0.020 0.000 1.055 262 E HN 0.489 nan 8.360 nan 0.000 0.409 263 P HA -0.188 nan 4.420 nan 0.000 0.216 263 P C 1.274 178.615 177.300 0.069 0.000 1.150 263 P CA 1.013 64.118 63.100 0.009 0.000 0.837 263 P CB 0.375 32.090 31.700 0.024 0.000 0.786 264 Q N -0.394 119.459 119.800 0.088 0.000 2.364 264 Q HA -0.143 4.196 4.340 -0.001 0.000 0.209 264 Q C 1.284 177.480 176.000 0.327 0.000 0.977 264 Q CA 1.139 57.048 55.803 0.177 0.000 0.885 264 Q CB -0.137 28.679 28.738 0.130 0.000 0.941 264 Q HN 0.111 nan 8.270 nan 0.000 0.464 265 R N -0.043 120.550 120.500 0.154 0.000 2.334 265 R HA 0.274 4.613 4.340 -0.001 0.000 0.220 265 R C 0.184 176.673 176.300 0.316 0.000 0.917 265 R CA 0.001 56.150 56.100 0.081 0.000 1.073 265 R CB -0.041 30.230 30.300 -0.048 0.000 1.056 265 R HN 0.201 nan 8.270 nan 0.000 0.506 266 L N 0.590 121.948 121.223 0.225 0.000 2.325 266 L HA 0.464 4.804 4.340 -0.001 0.000 0.279 266 L C -0.242 176.633 176.870 0.008 0.000 1.054 266 L CA -0.905 53.921 54.840 -0.024 0.000 0.804 266 L CB 1.977 43.802 42.059 -0.389 0.000 1.200 266 L HN -0.331 nan 8.230 nan 0.000 0.436 267 V N 2.627 122.432 119.914 -0.182 0.000 2.525 267 V HA 0.361 4.480 4.120 -0.001 0.000 0.299 267 V C -0.669 175.279 176.094 -0.244 0.000 1.034 267 V CA -0.461 61.797 62.300 -0.069 0.000 0.863 267 V CB 1.686 33.519 31.823 0.016 0.000 0.999 267 V HN 0.371 nan 8.190 nan 0.000 0.423 268 F N 2.609 122.592 119.950 0.053 0.000 2.411 268 F HA 0.638 5.167 4.527 0.003 0.000 0.355 268 F C 0.920 176.840 175.800 0.200 0.000 1.117 268 F CA 0.298 58.345 58.000 0.078 0.000 1.139 268 F CB 1.568 40.592 39.000 0.040 0.000 1.120 268 F HN 0.434 nan 8.300 nan 0.000 0.493 269 S N 0.838 116.653 115.700 0.193 0.000 2.671 269 S HA 0.510 4.979 4.470 -0.001 0.000 0.299 269 S C -0.670 173.540 174.600 -0.651 0.000 1.116 269 S CA -0.907 57.203 58.200 -0.150 0.000 0.912 269 S CB 1.939 65.048 63.200 -0.151 0.000 1.130 269 S HN 0.520 nan 8.310 nan 0.000 0.501 270 S N 0.350 115.345 115.700 -1.176 0.000 2.562 270 S HA 0.589 5.058 4.470 -0.001 0.000 0.275 270 S C 0.190 174.456 174.600 -0.557 0.000 1.281 270 S CA -0.418 57.126 58.200 -1.094 0.000 1.045 270 S CB 0.864 63.414 63.200 -1.083 0.000 0.962 270 S HN 0.849 nan 8.310 nan 0.000 0.503 271 A N 4.291 126.866 122.820 -0.409 0.000 2.713 271 A HA 0.488 4.807 4.320 -0.001 0.000 0.296 271 A C 0.639 178.049 177.584 -0.290 0.000 1.255 271 A CA -0.444 51.341 52.037 -0.419 0.000 0.955 271 A CB -0.877 17.900 19.000 -0.371 0.000 1.149 271 A HN 1.157 nan 8.150 nan 0.000 0.538 272 L N 0.165 121.260 121.223 -0.213 0.000 3.660 272 L HA -0.189 4.150 4.340 -0.001 0.000 0.440 272 L C 0.542 177.416 176.870 0.006 0.000 1.262 272 L CA 0.622 55.416 54.840 -0.077 0.000 0.837 272 L CB -1.593 40.407 42.059 -0.098 0.000 1.689 272 L HN 0.824 nan 8.230 nan 0.000 0.890 273 E N 0.505 120.730 120.200 0.043 0.000 2.292 273 E HA 0.613 4.962 4.350 -0.001 0.000 0.258 273 E C 0.716 177.417 176.600 0.167 0.000 1.115 273 E CA 0.091 56.571 56.400 0.132 0.000 0.929 273 E CB 0.941 30.726 29.700 0.141 0.000 1.161 273 E HN 0.110 nan 8.360 nan 0.000 0.453 274 G N -0.834 108.083 108.800 0.195 0.000 2.563 274 G HA2 0.366 4.325 3.960 -0.001 0.000 0.283 274 G HA3 0.366 4.325 3.960 -0.001 0.000 0.283 274 G C 0.775 175.746 174.900 0.118 0.000 1.309 274 G CA -0.081 45.094 45.100 0.126 0.000 1.022 274 G HN 0.568 nan 8.290 nan 0.000 0.501 275 A N -0.767 122.058 122.820 0.008 0.000 1.972 275 A HA -0.018 4.301 4.320 -0.001 0.000 0.219 275 A C 2.321 179.872 177.584 -0.055 0.000 1.169 275 A CA 1.208 53.206 52.037 -0.064 0.000 0.635 275 A CB -0.401 18.488 19.000 -0.185 0.000 0.810 275 A HN 0.544 nan 8.150 nan 0.000 0.446 276 I N -0.479 120.072 120.570 -0.031 0.000 2.202 276 I HA -0.260 3.909 4.170 -0.001 0.000 0.242 276 I C 2.991 179.279 176.117 0.286 0.000 1.091 276 I CA 1.097 62.444 61.300 0.079 0.000 1.368 276 I CB -0.384 37.684 38.000 0.113 0.000 1.058 276 I HN 0.363 nan 8.210 nan 0.000 0.410 277 A N 0.881 123.923 122.820 0.369 0.000 1.898 277 A HA -0.177 4.143 4.320 -0.001 0.000 0.216 277 A C 2.393 180.252 177.584 0.459 0.000 1.181 277 A CA 1.323 53.675 52.037 0.525 0.000 0.620 277 A CB -0.543 18.752 19.000 0.492 0.000 0.819 277 A HN 0.299 nan 8.150 nan 0.000 0.442 278 R N -0.859 119.839 120.500 0.330 0.000 2.081 278 R HA -0.090 4.250 4.340 -0.001 0.000 0.235 278 R C 2.199 178.647 176.300 0.247 0.000 1.131 278 R CA 1.813 58.096 56.100 0.305 0.000 0.960 278 R CB -0.794 29.628 30.300 0.203 0.000 0.856 278 R HN 0.524 nan 8.270 nan 0.000 0.436 279 T N 0.924 115.582 114.554 0.173 0.000 2.821 279 T HA -0.086 4.264 4.350 -0.001 0.000 0.267 279 T C 1.953 176.861 174.700 0.347 0.000 1.046 279 T CA 1.264 63.481 62.100 0.195 0.000 1.139 279 T CB -0.158 68.809 68.868 0.166 0.000 0.871 279 T HN 0.361 nan 8.240 nan 0.000 0.454 280 A N 1.148 124.197 122.820 0.381 0.000 1.933 280 A HA 0.003 4.323 4.320 -0.001 0.000 0.218 280 A C 2.262 180.014 177.584 0.282 0.000 1.175 280 A CA 1.088 53.335 52.037 0.350 0.000 0.628 280 A CB -0.711 18.485 19.000 0.327 0.000 0.814 280 A HN 0.523 nan 8.150 nan 0.000 0.444 281 I N -2.022 118.767 120.570 0.366 0.000 2.252 281 I HA -0.200 3.970 4.170 -0.001 0.000 0.245 281 I C 2.135 178.295 176.117 0.071 0.000 1.102 281 I CA 1.152 62.607 61.300 0.258 0.000 1.385 281 I CB -0.360 37.832 38.000 0.320 0.000 1.064 281 I HN 0.261 nan 8.210 nan 0.000 0.414 282 F N 0.458 120.380 119.950 -0.047 0.000 2.216 282 F HA -0.231 4.293 4.527 -0.005 0.000 0.300 282 F C 2.616 178.391 175.800 -0.042 0.000 1.085 282 F CA 1.805 59.783 58.000 -0.037 0.000 1.326 282 F CB -0.882 38.141 39.000 0.039 0.000 1.027 282 F HN 0.186 nan 8.300 nan 0.000 0.497 283 H N 0.000 119.052 119.070 -0.030 0.000 2.353 283 H HA -0.116 4.436 4.556 -0.007 0.000 0.300 283 H C 2.030 177.127 175.328 -0.384 0.000 1.090 283 H CA 1.897 57.753 56.048 -0.321 0.000 1.327 283 H CB -0.483 28.744 29.762 -0.892 0.000 1.383 283 H HN 0.243 nan 8.280 nan 0.000 0.508 284 L N -0.069 120.795 121.223 -0.597 0.000 2.131 284 L HA -0.139 4.201 4.340 -0.001 0.000 0.210 284 L C 2.384 178.706 176.870 -0.914 0.000 1.092 284 L CA 0.814 55.092 54.840 -0.937 0.000 0.759 284 L CB -0.322 41.186 42.059 -0.919 0.000 0.903 284 L HN 0.329 nan 8.230 nan 0.000 0.435 285 L N -0.672 120.193 121.223 -0.597 0.000 2.362 285 L HA -0.142 4.197 4.340 -0.001 0.000 0.219 285 L C 2.420 179.107 176.870 -0.304 0.000 1.134 285 L CA 0.527 55.014 54.840 -0.587 0.000 0.807 285 L CB -0.472 41.075 42.059 -0.855 0.000 0.927 285 L HN 0.278 nan 8.230 nan 0.000 0.447 286 E N -0.320 119.760 120.200 -0.200 0.000 2.268 286 E HA -0.126 4.224 4.350 -0.001 0.000 0.195 286 E C 1.980 178.499 176.600 -0.136 0.000 0.995 286 E CA 1.223 57.599 56.400 -0.040 0.000 0.836 286 E CB -0.006 29.634 29.700 -0.101 0.000 0.763 286 E HN 0.449 nan 8.360 nan 0.000 0.491 287 T N -0.436 113.913 114.554 -0.341 0.000 2.988 287 T HA -0.032 4.318 4.350 -0.001 0.000 0.240 287 T C 1.378 175.990 174.700 -0.146 0.000 1.014 287 T CA 0.187 62.105 62.100 -0.303 0.000 1.155 287 T CB -0.083 68.477 68.868 -0.513 0.000 0.872 287 T HN 0.217 nan 8.240 nan 0.000 0.440 288 W N 1.930 123.090 121.300 -0.233 0.000 2.425 288 W HA 0.187 4.852 4.660 0.009 0.000 0.277 288 W C 0.589 176.969 176.519 -0.232 0.000 1.231 288 W CA 0.017 57.231 57.345 -0.219 0.000 1.248 288 W CB -1.019 28.256 29.460 -0.308 0.000 1.117 288 W HN 0.428 nan 8.180 nan 0.000 0.568 289 Q N 0.272 119.982 119.800 -0.149 0.000 2.397 289 Q HA -0.183 4.156 4.340 -0.001 0.000 0.362 289 Q C -2.042 173.777 176.000 -0.303 0.000 1.324 289 Q CA -0.027 55.616 55.803 -0.267 0.000 1.063 289 Q CB -1.373 27.411 28.738 0.077 0.000 1.185 289 Q HN 0.091 nan 8.270 nan 0.000 0.305 290 P HA -0.080 nan 4.420 nan 0.000 0.266 290 P C 0.622 177.845 177.300 -0.128 0.000 1.193 290 P CA 0.249 63.195 63.100 -0.258 0.000 0.770 290 P CB 0.635 32.113 31.700 -0.371 0.000 0.836 291 C N 0.323 119.568 119.300 -0.092 0.000 3.125 291 C HA 0.431 4.890 4.460 -0.001 0.000 0.284 291 C C 0.303 175.035 174.990 -0.431 0.000 1.386 291 C CA -0.558 58.335 59.018 -0.208 0.000 1.763 291 C CB -1.479 26.109 27.740 -0.253 0.000 2.377 291 C HN 0.512 nan 8.230 nan 0.000 0.620 292 H N 0.407 119.540 119.070 0.104 0.000 2.930 292 H HA 0.632 5.188 4.556 -0.000 0.000 0.371 292 H C -0.110 175.271 175.328 0.089 0.000 1.169 292 H CA 0.206 56.309 56.048 0.091 0.000 1.157 292 H CB 1.849 31.663 29.762 0.088 0.000 1.789 292 H HN 0.315 nan 8.280 nan 0.000 0.547 293 A N 2.848 125.787 122.820 0.200 0.000 2.540 293 A HA 0.165 4.484 4.320 -0.001 0.000 0.239 293 A C 0.458 178.149 177.584 0.178 0.000 1.061 293 A CA -0.154 51.971 52.037 0.148 0.000 0.758 293 A CB -0.297 18.749 19.000 0.078 0.000 0.991 293 A HN 0.521 nan 8.150 nan 0.000 0.502 294 L N 2.240 123.585 121.223 0.204 0.000 2.416 294 L HA 0.329 4.668 4.340 -0.001 0.000 0.272 294 L C 1.364 178.434 176.870 0.333 0.000 1.161 294 L CA -0.043 54.979 54.840 0.303 0.000 0.845 294 L CB 0.634 42.877 42.059 0.307 0.000 1.119 294 L HN 0.832 nan 8.230 nan 0.000 0.464 295 G N 2.285 111.265 108.800 0.299 0.000 3.401 295 G HA2 0.242 4.202 3.960 -0.001 0.000 0.251 295 G HA3 0.242 4.202 3.960 -0.001 0.000 0.251 295 G C 0.128 175.046 174.900 0.030 0.000 0.960 295 G CA -0.122 45.055 45.100 0.128 0.000 1.900 295 G HN 0.561 nan 8.290 nan 0.000 0.645 296 F N 0.265 120.297 119.950 0.137 0.000 2.735 296 F HA 0.278 4.806 4.527 0.003 0.000 0.304 296 F C 1.711 177.611 175.800 0.167 0.000 1.119 296 F CA -0.703 57.398 58.000 0.168 0.000 1.280 296 F CB 1.400 40.550 39.000 0.250 0.000 0.994 296 F HN 0.312 nan 8.300 nan 0.000 0.520 297 G N 1.007 109.965 108.800 0.263 0.000 3.541 297 G HA2 0.318 4.278 3.960 -0.001 0.000 0.253 297 G HA3 0.318 4.278 3.960 -0.001 0.000 0.253 297 G C 0.710 175.777 174.900 0.278 0.000 1.017 297 G CA 0.130 45.372 45.100 0.237 0.000 1.832 297 G HN 0.252 nan 8.290 nan 0.000 0.649 298 V N -2.585 117.502 119.914 0.287 0.000 3.214 298 V HA 0.196 4.315 4.120 -0.001 0.000 0.330 298 V C 1.086 177.386 176.094 0.342 0.000 1.403 298 V CA -0.236 62.322 62.300 0.430 0.000 1.143 298 V CB 0.330 32.327 31.823 0.289 0.000 1.098 298 V HN 0.099 nan 8.190 nan 0.000 0.463 299 D N 1.814 122.318 120.400 0.174 0.000 2.228 299 D HA -0.154 4.485 4.640 -0.001 0.000 0.203 299 D C 2.194 178.461 176.300 -0.055 0.000 0.988 299 D CA 1.384 55.425 54.000 0.068 0.000 0.864 299 D CB -0.080 40.742 40.800 0.037 0.000 0.928 299 D HN 0.504 nan 8.370 nan 0.000 0.469 300 R N -0.362 119.982 120.500 -0.260 0.000 2.105 300 R HA -0.118 4.222 4.340 -0.001 0.000 0.239 300 R C 2.236 178.179 176.300 -0.595 0.000 1.135 300 R CA 1.127 56.859 56.100 -0.613 0.000 0.967 300 R CB -0.106 29.437 30.300 -1.261 0.000 0.861 300 R HN 0.371 nan 8.270 nan 0.000 0.442 301 W N -0.204 121.125 121.300 0.048 0.000 2.580 301 W HA 0.152 4.811 4.660 -0.002 0.000 0.287 301 W C 0.983 177.530 176.519 0.045 0.000 1.175 301 W CA -0.149 57.225 57.345 0.049 0.000 1.409 301 W CB 0.149 29.637 29.460 0.045 0.000 1.101 301 W HN -0.059 nan 8.180 nan 0.000 0.558 302 R N 0.946 121.599 120.500 0.255 0.000 2.569 302 R HA 0.229 4.569 4.340 -0.001 0.000 0.293 302 R C -0.873 175.500 176.300 0.120 0.000 1.186 302 R CA -0.055 56.141 56.100 0.160 0.000 0.956 302 R CB 1.627 32.023 30.300 0.159 0.000 1.196 302 R HN -0.262 nan 8.270 nan 0.000 0.444 303 S N 2.444 118.187 115.700 0.071 0.000 2.523 303 S HA 0.607 5.076 4.470 -0.001 0.000 0.275 303 S C -0.349 174.273 174.600 0.035 0.000 1.281 303 S CA -0.025 58.204 58.200 0.047 0.000 1.050 303 S CB 1.147 64.355 63.200 0.014 0.000 0.937 303 S HN 0.662 nan 8.310 nan 0.000 0.492 304 A N 6.227 129.066 122.820 0.032 0.000 3.300 304 A HA 0.533 4.852 4.320 -0.001 0.000 0.300 304 A C -2.879 174.677 177.584 -0.047 0.000 1.099 304 A CA -1.164 50.874 52.037 0.001 0.000 0.846 304 A CB 0.271 19.301 19.000 0.050 0.000 1.255 304 A HN 0.648 nan 8.150 nan 0.000 0.519 305 P HA 0.166 nan 4.420 nan 0.000 0.265 305 P C 0.040 177.245 177.300 -0.159 0.000 1.193 305 P CA 0.141 63.175 63.100 -0.110 0.000 0.765 305 P CB 0.475 32.120 31.700 -0.093 0.000 0.823 306 L N 2.883 123.983 121.223 -0.206 0.000 2.514 306 L HA 0.013 4.352 4.340 -0.001 0.000 0.280 306 L C 0.580 177.343 176.870 -0.178 0.000 1.223 306 L CA 0.027 54.734 54.840 -0.222 0.000 0.864 306 L CB -0.249 41.643 42.059 -0.277 0.000 1.118 306 L HN 0.237 nan 8.230 nan 0.000 0.494 307 L N 2.945 124.048 121.223 -0.201 0.000 2.281 307 L HA 0.156 4.495 4.340 -0.001 0.000 0.285 307 L C 1.199 178.034 176.870 -0.057 0.000 1.074 307 L CA -0.156 54.538 54.840 -0.244 0.000 0.817 307 L CB 1.096 42.749 42.059 -0.678 0.000 1.168 307 L HN 0.753 nan 8.230 nan 0.000 0.434 308 T N -2.755 111.774 114.554 -0.042 0.000 3.023 308 T HA 0.112 4.461 4.350 -0.001 0.000 0.253 308 T C 0.577 175.291 174.700 0.024 0.000 1.038 308 T CA 0.241 62.343 62.100 0.004 0.000 0.962 308 T CB 0.087 68.942 68.868 -0.021 0.000 1.018 308 T HN 0.632 nan 8.240 nan 0.000 0.521 309 T N -0.875 113.703 114.554 0.040 0.000 2.903 309 T HA 0.603 4.953 4.350 -0.001 0.000 0.299 309 T C 0.509 175.279 174.700 0.117 0.000 1.093 309 T CA -0.881 61.244 62.100 0.042 0.000 1.002 309 T CB 1.743 70.616 68.868 0.008 0.000 1.127 309 T HN -0.069 nan 8.240 nan 0.000 0.488 310 L N 2.105 123.360 121.223 0.053 0.000 2.093 310 L HA 0.038 4.378 4.340 -0.001 0.000 0.208 310 L C 2.686 179.611 176.870 0.092 0.000 1.085 310 L CA 2.847 57.715 54.840 0.047 0.000 0.755 310 L CB -1.267 40.761 42.059 -0.052 0.000 0.904 310 L HN 1.049 nan 8.230 nan 0.000 0.435 311 T N -3.031 111.550 114.554 0.045 0.000 2.881 311 T HA -0.131 4.219 4.350 -0.001 0.000 0.270 311 T C 1.912 176.621 174.700 0.015 0.000 1.068 311 T CA 0.986 63.104 62.100 0.031 0.000 1.131 311 T CB -0.868 68.007 68.868 0.010 0.000 0.871 311 T HN 0.368 nan 8.240 nan 0.000 0.479 312 A N 0.536 123.358 122.820 0.004 0.000 1.933 312 A HA 0.035 4.354 4.320 -0.001 0.000 0.218 312 A C 2.106 179.591 177.584 -0.165 0.000 1.175 312 A CA 1.158 53.143 52.037 -0.086 0.000 0.628 312 A CB -1.056 17.866 19.000 -0.130 0.000 0.814 312 A HN 0.577 nan 8.150 nan 0.000 0.444 313 Y N 0.265 120.403 120.300 -0.271 0.000 2.163 313 Y HA -0.139 4.411 4.550 -0.000 0.000 0.288 313 Y C 2.626 178.254 175.900 -0.454 0.000 1.136 313 Y CA 1.512 59.285 58.100 -0.544 0.000 1.147 313 Y CB -0.181 37.768 38.460 -0.853 0.000 0.987 313 Y HN 0.259 nan 8.280 nan 0.000 0.509 314 E N 0.318 120.507 120.200 -0.018 0.000 2.085 314 E HA -0.220 4.129 4.350 -0.001 0.000 0.194 314 E C 2.221 178.890 176.600 0.115 0.000 0.994 314 E CA 1.203 57.674 56.400 0.118 0.000 0.801 314 E CB -0.331 29.441 29.700 0.120 0.000 0.743 314 E HN 0.504 nan 8.360 nan 0.000 0.453 315 R N 0.164 120.680 120.500 0.026 0.000 2.073 315 R HA -0.123 4.216 4.340 -0.001 0.000 0.234 315 R C 2.510 178.804 176.300 -0.011 0.000 1.134 315 R CA 0.895 57.000 56.100 0.008 0.000 0.952 315 R CB -0.514 29.770 30.300 -0.028 0.000 0.850 315 R HN 0.094 nan 8.270 nan 0.000 0.433 316 L N 0.729 121.904 121.223 -0.080 0.000 2.042 316 L HA -0.196 4.143 4.340 -0.001 0.000 0.210 316 L C 2.018 178.867 176.870 -0.035 0.000 1.076 316 L CA 1.689 56.452 54.840 -0.129 0.000 0.749 316 L CB -0.649 41.228 42.059 -0.303 0.000 0.893 316 L HN 0.352 nan 8.230 nan 0.000 0.432 317 W N 0.758 121.967 121.300 -0.151 0.000 2.379 317 W HA -0.191 4.471 4.660 0.002 0.000 0.307 317 W C 2.031 178.578 176.519 0.046 0.000 1.200 317 W CA 1.876 59.220 57.345 -0.001 0.000 1.297 317 W CB -0.114 29.422 29.460 0.127 0.000 1.140 317 W HN 0.304 nan 8.180 nan 0.000 0.507 318 E N 0.118 120.407 120.200 0.148 0.000 2.150 318 E HA -0.236 4.113 4.350 -0.001 0.000 0.193 318 E C 2.141 178.710 176.600 -0.051 0.000 0.985 318 E CA 0.879 57.300 56.400 0.036 0.000 0.814 318 E CB -0.445 29.323 29.700 0.113 0.000 0.752 318 E HN 0.186 nan 8.360 nan 0.000 0.466 319 R N 0.699 121.178 120.500 -0.036 0.000 2.285 319 R HA -0.030 4.309 4.340 -0.001 0.000 0.213 319 R C 0.665 176.930 176.300 -0.057 0.000 1.068 319 R CA 0.159 56.236 56.100 -0.038 0.000 1.004 319 R CB -0.006 30.278 30.300 -0.026 0.000 0.873 319 R HN 0.050 nan 8.270 nan 0.000 0.467 320 L N 0.000 121.155 121.223 -0.114 0.000 2.949 320 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 320 L CA 0.000 54.766 54.840 -0.124 0.000 0.813 320 L CB 0.000 41.941 42.059 -0.198 0.000 0.961 320 L HN 0.000 nan 8.230 nan 0.000 0.502