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 1wru_1_A DATA FIRST_RESID 3 DATA SEQUENCE NTVTLRADGR LFTGWTSVSV TRSIESVAGY FELGVNVPPG TDLSGLAPGK DATA SEQUENCE KFTLEIGGQI VCTGYIDSRR RQMTADSMKI TVAGRDKTAD LIDCAAVYSG DATA SEQUENCE GQWKNRTLEQ IARDLCAPYG VTVRWELSDK ESSAAFPGFT LDHSETVYEA DATA SEQUENCE LVRASRARGV LMTSNAAGEL VFSRAASTAT DELVLGENLL TLDFEEDFRD DATA SEQUENCE RFSEYTVKXX XXXXXXXXXX XXXXXXXSRK GTATDSDVTR YRPMIIIADS DATA SEQUENCE KITAKDAQAR ALREQRRRLA KSITFEAEID GWTRKDGQLW MPNLLVTIDA DATA SEQUENCE SKYAIKTTEL LVSKVTLILN DQDGLKTRVS LAPREGFLVP VESD 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 3 N HA 0.000 nan 4.740 nan 0.000 0.220 3 N C 0.000 175.555 175.510 0.075 0.000 1.280 3 N CA 0.000 53.070 53.050 0.033 0.000 0.885 3 N CB 0.000 38.536 38.487 0.081 0.000 1.341 4 T N 1.175 115.796 114.554 0.112 0.000 2.795 4 T HA 0.532 4.882 4.350 -0.001 0.000 0.282 4 T C -0.211 174.603 174.700 0.190 0.000 0.980 4 T CA -0.377 61.803 62.100 0.132 0.000 1.012 4 T CB 1.461 70.382 68.868 0.087 0.000 0.936 4 T HN 0.196 nan 8.240 nan 0.000 0.457 5 V N 4.386 124.443 119.914 0.239 0.000 2.385 5 V HA 0.390 4.510 4.120 -0.001 0.000 0.269 5 V C 0.398 176.636 176.094 0.240 0.000 1.043 5 V CA -0.344 62.093 62.300 0.229 0.000 0.906 5 V CB 0.806 32.787 31.823 0.264 0.000 0.995 5 V HN 0.990 nan 8.190 nan 0.000 0.467 6 T N 6.284 120.928 114.554 0.150 0.000 2.861 6 T HA 0.573 4.923 4.350 -0.001 0.000 0.287 6 T C -0.842 173.926 174.700 0.113 0.000 1.003 6 T CA -0.390 61.821 62.100 0.185 0.000 0.977 6 T CB 1.691 70.638 68.868 0.132 0.000 0.996 6 T HN 0.400 nan 8.240 nan 0.000 0.448 7 L N 3.413 124.773 121.223 0.229 0.000 2.298 7 L HA 0.580 4.920 4.340 -0.001 0.000 0.284 7 L C -0.019 177.033 176.870 0.303 0.000 1.013 7 L CA -0.603 54.310 54.840 0.121 0.000 0.824 7 L CB 0.936 43.001 42.059 0.010 0.000 1.221 7 L HN 0.552 nan 8.230 nan 0.000 0.418 8 R N 4.554 125.184 120.500 0.217 0.000 2.204 8 R HA 0.788 5.127 4.340 -0.001 0.000 0.341 8 R C -1.204 175.261 176.300 0.274 0.000 1.035 8 R CA -0.056 56.187 56.100 0.238 0.000 0.887 8 R CB 0.541 30.919 30.300 0.129 0.000 1.114 8 R HN 0.827 nan 8.270 nan 0.000 0.473 9 A N 3.283 126.338 122.820 0.392 0.000 2.475 9 A HA 0.342 4.661 4.320 -0.001 0.000 0.301 9 A C -0.434 177.356 177.584 0.345 0.000 1.059 9 A CA -0.451 51.785 52.037 0.331 0.000 0.710 9 A CB 1.334 20.475 19.000 0.234 0.000 1.288 9 A HN 0.818 nan 8.150 nan 0.000 0.408 10 D N 0.455 120.992 120.400 0.229 0.000 2.751 10 D HA -0.137 4.502 4.640 -0.001 0.000 0.233 10 D C 1.283 177.677 176.300 0.157 0.000 1.149 10 D CA 2.916 57.029 54.000 0.189 0.000 0.682 10 D CB -1.139 39.794 40.800 0.222 0.000 1.068 10 D HN 2.268 nan 8.370 nan 0.000 0.429 11 G N -1.042 107.838 108.800 0.133 0.000 2.302 11 G HA2 -0.424 3.535 3.960 -0.001 0.000 0.263 11 G HA3 -0.424 3.535 3.960 -0.001 0.000 0.263 11 G C 0.785 175.729 174.900 0.073 0.000 0.995 11 G CA 0.854 46.006 45.100 0.087 0.000 0.622 11 G HN 0.664 nan 8.290 nan 0.000 0.538 12 R N -0.656 119.907 120.500 0.105 0.000 2.571 12 R HA 0.747 5.087 4.340 -0.001 0.000 0.259 12 R C -0.127 176.150 176.300 -0.038 0.000 1.226 12 R CA -0.357 55.723 56.100 -0.034 0.000 1.157 12 R CB 0.620 30.814 30.300 -0.176 0.000 1.220 12 R HN 0.310 nan 8.270 nan 0.000 0.605 13 L N 1.328 122.385 121.223 -0.278 0.000 2.409 13 L HA 0.468 4.807 4.340 -0.001 0.000 0.272 13 L C -1.718 174.954 176.870 -0.330 0.000 0.980 13 L CA -0.584 54.183 54.840 -0.122 0.000 0.826 13 L CB 1.065 43.087 42.059 -0.062 0.000 1.268 13 L HN 0.379 nan 8.230 nan 0.000 0.407 14 F N 2.939 122.966 119.950 0.129 0.000 2.493 14 F HA 0.684 5.211 4.527 -0.000 0.000 0.329 14 F C 0.325 176.236 175.800 0.185 0.000 1.126 14 F CA -0.541 57.540 58.000 0.135 0.000 0.937 14 F CB 2.186 41.360 39.000 0.290 0.000 1.146 14 F HN 0.337 nan 8.300 nan 0.000 0.442 15 T N 0.366 114.971 114.554 0.086 0.000 2.864 15 T HA 0.605 4.955 4.350 -0.001 0.000 0.299 15 T C 0.196 174.757 174.700 -0.232 0.000 1.166 15 T CA 0.004 62.123 62.100 0.030 0.000 1.007 15 T CB 1.618 70.527 68.868 0.068 0.000 1.219 15 T HN 1.211 nan 8.240 nan 0.000 0.506 16 G N 1.142 109.856 108.800 -0.143 0.000 2.154 16 G HA2 -0.157 3.803 3.960 -0.001 0.000 0.186 16 G HA3 -0.157 3.803 3.960 -0.001 0.000 0.186 16 G C -0.123 174.670 174.900 -0.178 0.000 1.000 16 G CA -0.263 44.740 45.100 -0.161 0.000 0.664 16 G HN 0.722 nan 8.290 nan 0.000 0.513 17 W N 0.740 122.075 121.300 0.058 0.000 2.295 17 W HA 0.452 5.112 4.660 -0.001 0.000 0.335 17 W C 1.430 177.982 176.519 0.055 0.000 1.351 17 W CA 0.773 58.150 57.345 0.054 0.000 1.273 17 W CB 0.545 30.034 29.460 0.048 0.000 1.214 17 W HN 0.019 nan 8.180 nan 0.000 0.563 18 T N 1.017 115.726 114.554 0.259 0.000 3.057 18 T HA 0.043 4.393 4.350 -0.001 0.000 0.254 18 T C 0.259 175.067 174.700 0.181 0.000 1.094 18 T CA 0.369 62.569 62.100 0.167 0.000 1.088 18 T CB 0.113 69.045 68.868 0.106 0.000 0.934 18 T HN 0.239 nan 8.240 nan 0.000 0.497 19 S N 0.863 116.701 115.700 0.231 0.000 2.557 19 S HA 0.698 5.167 4.470 -0.001 0.000 0.291 19 S C -1.025 173.660 174.600 0.142 0.000 1.116 19 S CA -0.601 57.698 58.200 0.166 0.000 0.992 19 S CB 2.099 65.375 63.200 0.128 0.000 1.028 19 S HN 0.034 nan 8.310 nan 0.000 0.484 20 V N 2.212 122.190 119.914 0.108 0.000 2.851 20 V HA 0.784 4.904 4.120 -0.001 0.000 0.307 20 V C -0.734 175.357 176.094 -0.004 0.000 1.129 20 V CA -0.570 61.746 62.300 0.027 0.000 0.932 20 V CB 2.147 34.034 31.823 0.107 0.000 1.024 20 V HN 0.758 nan 8.190 nan 0.000 0.426 21 S N 3.140 118.780 115.700 -0.100 0.000 2.652 21 S HA 0.721 5.191 4.470 -0.001 0.000 0.273 21 S C -1.498 172.994 174.600 -0.180 0.000 1.172 21 S CA -0.344 57.793 58.200 -0.106 0.000 1.009 21 S CB 1.392 64.561 63.200 -0.053 0.000 1.094 21 S HN 0.571 nan 8.310 nan 0.000 0.471 22 V N 4.555 124.351 119.914 -0.197 0.000 2.483 22 V HA 0.640 4.760 4.120 -0.001 0.000 0.297 22 V C -0.128 175.900 176.094 -0.110 0.000 1.027 22 V CA -0.499 61.693 62.300 -0.181 0.000 0.855 22 V CB 1.880 33.553 31.823 -0.251 0.000 0.995 22 V HN 0.858 nan 8.190 nan 0.000 0.424 23 T N 5.040 119.576 114.554 -0.030 0.000 2.863 23 T HA 0.735 5.085 4.350 -0.001 0.000 0.285 23 T C -0.537 174.183 174.700 0.034 0.000 1.009 23 T CA -0.681 61.431 62.100 0.020 0.000 0.989 23 T CB 1.977 70.897 68.868 0.086 0.000 1.004 23 T HN 0.699 nan 8.240 nan 0.000 0.455 24 R N 1.443 121.952 120.500 0.014 0.000 2.548 24 R HA 0.617 4.957 4.340 -0.001 0.000 0.280 24 R C -1.306 174.993 176.300 -0.001 0.000 1.061 24 R CA -0.463 55.643 56.100 0.010 0.000 0.915 24 R CB 1.329 31.630 30.300 0.001 0.000 1.210 24 R HN 0.848 nan 8.270 nan 0.000 0.442 25 S N 3.379 119.074 115.700 -0.008 0.000 2.588 25 S HA 0.390 4.860 4.470 -0.001 0.000 0.275 25 S C 0.951 175.536 174.600 -0.025 0.000 1.130 25 S CA -0.960 57.230 58.200 -0.017 0.000 0.855 25 S CB 1.345 64.544 63.200 -0.001 0.000 1.116 25 S HN 0.610 nan 8.310 nan 0.000 0.472 26 I N 1.034 121.581 120.570 -0.039 0.000 2.142 26 I HA -0.132 4.037 4.170 -0.001 0.000 0.240 26 I C 2.574 178.710 176.117 0.030 0.000 1.078 26 I CA 1.515 62.798 61.300 -0.028 0.000 1.343 26 I CB -0.526 37.433 38.000 -0.068 0.000 1.046 26 I HN 0.806 nan 8.210 nan 0.000 0.405 27 E N 0.547 120.790 120.200 0.071 0.000 2.370 27 E HA -0.193 4.156 4.350 -0.001 0.000 0.205 27 E C 0.744 177.356 176.600 0.020 0.000 1.037 27 E CA 0.879 57.326 56.400 0.078 0.000 0.845 27 E CB 0.013 29.756 29.700 0.071 0.000 0.753 27 E HN 0.284 nan 8.360 nan 0.000 0.507 28 S N -2.019 113.669 115.700 -0.020 0.000 2.599 28 S HA 0.355 4.825 4.470 -0.001 0.000 0.294 28 S C 0.087 174.641 174.600 -0.077 0.000 1.094 28 S CA -0.925 57.222 58.200 -0.088 0.000 0.931 28 S CB 1.847 64.985 63.200 -0.104 0.000 1.093 28 S HN -0.126 nan 8.310 nan 0.000 0.488 29 V N 2.096 121.931 119.914 -0.131 0.000 3.421 29 V HA 0.555 4.675 4.120 -0.001 0.000 0.316 29 V C 0.378 176.430 176.094 -0.070 0.000 1.347 29 V CA 0.676 62.928 62.300 -0.080 0.000 1.183 29 V CB -0.707 31.093 31.823 -0.038 0.000 1.092 29 V HN 0.845 nan 8.190 nan 0.000 0.433 30 A N -0.251 122.531 122.820 -0.063 0.000 2.491 30 A HA 0.703 5.023 4.320 -0.001 0.000 0.293 30 A C 0.018 177.614 177.584 0.019 0.000 1.047 30 A CA 0.061 52.088 52.037 -0.017 0.000 0.735 30 A CB 0.809 19.797 19.000 -0.021 0.000 1.281 30 A HN 0.366 nan 8.150 nan 0.000 0.398 31 G N 0.240 109.074 108.800 0.055 0.000 2.539 31 G HA2 0.505 4.465 3.960 -0.001 0.000 0.258 31 G HA3 0.505 4.465 3.960 -0.001 0.000 0.258 31 G C -0.735 174.267 174.900 0.170 0.000 1.202 31 G CA -0.131 45.022 45.100 0.087 0.000 0.851 31 G HN 1.242 nan 8.290 nan 0.000 0.556 32 Y N 1.068 121.368 120.300 0.001 0.000 2.536 32 Y HA 0.727 5.277 4.550 -0.001 0.000 0.347 32 Y C -1.106 174.791 175.900 -0.006 0.000 1.000 32 Y CA -2.192 55.882 58.100 -0.044 0.000 1.051 32 Y CB 1.983 40.386 38.460 -0.095 0.000 1.259 32 Y HN 0.694 nan 8.280 nan 0.000 0.468 33 F N 2.074 121.447 119.950 -0.962 0.000 2.626 33 F HA 0.778 5.305 4.527 -0.000 0.000 0.311 33 F C -1.834 173.294 175.800 -1.120 0.000 1.088 33 F CA -1.146 56.316 58.000 -0.896 0.000 0.949 33 F CB 2.065 40.718 39.000 -0.578 0.000 1.322 33 F HN 0.577 nan 8.300 nan 0.000 0.461 34 E N 3.320 123.260 120.200 -0.434 0.000 2.343 34 E HA 0.546 4.896 4.350 -0.001 0.000 0.286 34 E C -2.355 174.124 176.600 -0.203 0.000 0.915 34 E CA -0.619 55.536 56.400 -0.409 0.000 0.784 34 E CB 1.912 31.370 29.700 -0.404 0.000 1.251 34 E HN 0.878 nan 8.360 nan 0.000 0.407 35 L N 2.712 123.769 121.223 -0.277 0.000 2.354 35 L HA 0.872 5.212 4.340 -0.001 0.000 0.269 35 L C 0.296 177.093 176.870 -0.121 0.000 1.005 35 L CA -0.997 53.592 54.840 -0.419 0.000 0.819 35 L CB 2.187 43.438 42.059 -1.346 0.000 1.311 35 L HN 0.636 nan 8.230 nan 0.000 0.423 36 G N 0.503 109.431 108.800 0.214 0.000 2.619 36 G HA2 0.722 4.681 3.960 -0.001 0.000 0.296 36 G HA3 0.722 4.681 3.960 -0.001 0.000 0.296 36 G C -1.860 173.320 174.900 0.467 0.000 1.334 36 G CA -0.694 44.608 45.100 0.336 0.000 0.934 36 G HN 0.469 nan 8.290 nan 0.000 0.476 37 V N 0.443 120.535 119.914 0.296 0.000 3.088 37 V HA 0.364 4.483 4.120 -0.001 0.000 0.272 37 V C -1.707 174.421 176.094 0.057 0.000 1.611 37 V CA -1.176 61.201 62.300 0.128 0.000 0.990 37 V CB 2.189 33.986 31.823 -0.043 0.000 1.234 37 V HN 0.801 nan 8.190 nan 0.000 0.453 38 N N 2.707 121.420 118.700 0.021 0.000 2.499 38 N HA 0.599 5.339 4.740 -0.001 0.000 0.281 38 N C -0.555 174.943 175.510 -0.019 0.000 1.098 38 N CA -0.008 53.048 53.050 0.011 0.000 0.979 38 N CB 1.960 40.454 38.487 0.012 0.000 1.121 38 N HN 0.813 nan 8.380 nan 0.000 0.466 39 V N 0.286 120.194 119.914 -0.011 0.000 2.604 39 V HA 0.635 4.754 4.120 -0.001 0.000 0.305 39 V C -2.581 173.507 176.094 -0.010 0.000 1.043 39 V CA -2.328 59.958 62.300 -0.023 0.000 0.888 39 V CB 1.673 33.486 31.823 -0.017 0.000 0.995 39 V HN 0.411 nan 8.190 nan 0.000 0.429 40 P HA 0.400 nan 4.420 nan 0.000 0.275 40 P C -2.688 174.611 177.300 -0.001 0.000 1.227 40 P CA -1.193 61.902 63.100 -0.008 0.000 0.781 40 P CB -0.108 31.584 31.700 -0.013 0.000 0.906 41 P HA 0.032 nan 4.420 nan 0.000 0.263 41 P C 0.858 178.162 177.300 0.007 0.000 1.175 41 P CA 1.413 64.517 63.100 0.007 0.000 0.761 41 P CB 0.096 31.799 31.700 0.006 0.000 0.794 42 G N 1.088 109.895 108.800 0.011 0.000 2.131 42 G HA2 -0.186 3.773 3.960 -0.001 0.000 0.223 42 G HA3 -0.186 3.773 3.960 -0.001 0.000 0.223 42 G C 0.094 175.003 174.900 0.015 0.000 0.990 42 G CA -0.160 44.948 45.100 0.012 0.000 0.671 42 G HN 0.595 nan 8.290 nan 0.000 0.521 43 T N 0.967 115.533 114.554 0.019 0.000 2.743 43 T HA 0.451 4.800 4.350 -0.001 0.000 0.293 43 T C -0.059 174.671 174.700 0.050 0.000 0.945 43 T CA 0.131 62.246 62.100 0.026 0.000 1.030 43 T CB 1.654 70.534 68.868 0.019 0.000 0.912 43 T HN 0.361 nan 8.240 nan 0.000 0.483 44 D N 3.020 123.456 120.400 0.061 0.000 2.371 44 D HA 0.138 4.777 4.640 -0.001 0.000 0.256 44 D C 0.403 176.792 176.300 0.148 0.000 1.193 44 D CA -0.167 53.885 54.000 0.086 0.000 0.881 44 D CB 0.389 41.235 40.800 0.076 0.000 1.143 44 D HN 0.432 nan 8.370 nan 0.000 0.473 45 L N 3.077 124.379 121.223 0.132 0.000 3.014 45 L HA 0.128 4.468 4.340 -0.001 0.000 0.263 45 L C 1.962 178.908 176.870 0.126 0.000 1.207 45 L CA -0.223 54.705 54.840 0.147 0.000 1.017 45 L CB -0.023 42.091 42.059 0.092 0.000 1.360 45 L HN 0.417 nan 8.230 nan 0.000 0.560 46 S N -0.061 115.721 115.700 0.136 0.000 2.419 46 S HA -0.147 4.323 4.470 -0.001 0.000 0.235 46 S C 1.923 176.605 174.600 0.138 0.000 1.019 46 S CA 1.332 59.601 58.200 0.116 0.000 0.982 46 S CB -0.536 62.727 63.200 0.105 0.000 0.789 46 S HN 0.478 nan 8.310 nan 0.000 0.490 47 G N 1.096 110.029 108.800 0.221 0.000 2.572 47 G HA2 0.201 4.160 3.960 -0.001 0.000 0.216 47 G HA3 0.201 4.160 3.960 -0.001 0.000 0.216 47 G C 1.114 176.051 174.900 0.062 0.000 1.133 47 G CA 0.207 45.459 45.100 0.254 0.000 0.791 47 G HN 0.563 nan 8.290 nan 0.000 0.538 48 L N 1.212 122.394 121.223 -0.069 0.000 2.688 48 L HA 0.394 4.733 4.340 -0.001 0.000 0.234 48 L C 1.327 178.186 176.870 -0.018 0.000 1.192 48 L CA -0.658 54.100 54.840 -0.138 0.000 0.984 48 L CB -0.094 41.850 42.059 -0.192 0.000 1.232 48 L HN 0.132 nan 8.230 nan 0.000 0.465 49 A N 0.596 123.436 122.820 0.033 0.000 2.425 49 A HA 0.428 4.747 4.320 -0.001 0.000 0.249 49 A C -2.195 175.425 177.584 0.061 0.000 1.084 49 A CA -1.095 50.970 52.037 0.048 0.000 0.781 49 A CB -0.190 18.847 19.000 0.062 0.000 1.019 49 A HN -0.006 nan 8.150 nan 0.000 0.490 50 P HA 0.220 nan 4.420 nan 0.000 0.266 50 P C 1.154 178.508 177.300 0.090 0.000 1.193 50 P CA 1.986 65.121 63.100 0.057 0.000 0.770 50 P CB 0.614 32.333 31.700 0.032 0.000 0.836 51 G N 1.069 109.948 108.800 0.132 0.000 2.268 51 G HA2 -0.213 3.747 3.960 -0.001 0.000 0.240 51 G HA3 -0.213 3.747 3.960 -0.001 0.000 0.240 51 G C 0.123 175.185 174.900 0.270 0.000 1.010 51 G CA -0.250 44.943 45.100 0.155 0.000 0.618 51 G HN 0.491 nan 8.290 nan 0.000 0.516 52 K N 1.375 121.916 120.400 0.234 0.000 2.401 52 K HA 0.242 4.561 4.320 -0.001 0.000 0.278 52 K C 0.638 177.412 176.600 0.290 0.000 1.018 52 K CA -0.147 56.282 56.287 0.237 0.000 0.981 52 K CB 1.129 33.737 32.500 0.180 0.000 0.933 52 K HN 0.490 nan 8.250 nan 0.000 0.477 53 K N 2.874 123.387 120.400 0.187 0.000 2.350 53 K HA 0.147 4.466 4.320 -0.001 0.000 0.279 53 K C -0.369 176.250 176.600 0.032 0.000 1.027 53 K CA -0.138 56.108 56.287 -0.068 0.000 0.969 53 K CB 0.324 32.748 32.500 -0.127 0.000 0.954 53 K HN 0.427 nan 8.250 nan 0.000 0.474 54 F N -0.487 119.407 119.950 -0.092 0.000 2.650 54 F HA 0.610 5.136 4.527 -0.001 0.000 0.320 54 F C -1.264 174.492 175.800 -0.073 0.000 1.091 54 F CA -0.839 57.141 58.000 -0.034 0.000 0.962 54 F CB 1.820 40.832 39.000 0.020 0.000 1.363 54 F HN 0.268 nan 8.300 nan 0.000 0.482 55 T N 2.928 117.581 114.554 0.165 0.000 2.991 55 T HA 0.492 4.841 4.350 -0.001 0.000 0.303 55 T C -1.902 172.906 174.700 0.180 0.000 1.015 55 T CA -0.312 61.817 62.100 0.049 0.000 1.007 55 T CB 1.467 70.325 68.868 -0.018 0.000 1.034 55 T HN 0.775 nan 8.240 nan 0.000 0.446 56 L N 4.175 125.474 121.223 0.126 0.000 2.276 56 L HA 0.560 4.899 4.340 -0.001 0.000 0.286 56 L C -0.278 176.544 176.870 -0.079 0.000 1.024 56 L CA -0.086 54.691 54.840 -0.106 0.000 0.826 56 L CB 0.455 42.308 42.059 -0.343 0.000 1.211 56 L HN 0.601 nan 8.230 nan 0.000 0.422 57 E N 5.569 125.738 120.200 -0.052 0.000 2.221 57 E HA 0.593 4.942 4.350 -0.001 0.000 0.268 57 E C -1.049 175.552 176.600 0.002 0.000 0.933 57 E CA -0.653 55.738 56.400 -0.016 0.000 0.809 57 E CB 2.561 32.270 29.700 0.015 0.000 1.190 57 E HN 0.484 nan 8.360 nan 0.000 0.406 58 I N 1.396 121.982 120.570 0.026 0.000 2.468 58 I HA 0.268 4.438 4.170 -0.001 0.000 0.285 58 I C 0.843 177.023 176.117 0.106 0.000 1.039 58 I CA -0.410 60.947 61.300 0.095 0.000 1.074 58 I CB 1.703 39.763 38.000 0.100 0.000 1.228 58 I HN 0.886 nan 8.210 nan 0.000 0.436 59 G N 4.097 112.965 108.800 0.114 0.000 2.216 59 G HA2 -0.234 3.725 3.960 -0.001 0.000 0.269 59 G HA3 -0.234 3.725 3.960 -0.001 0.000 0.269 59 G C 0.865 175.796 174.900 0.052 0.000 0.981 59 G CA 0.841 45.990 45.100 0.081 0.000 0.658 59 G HN 1.380 nan 8.290 nan 0.000 0.539 60 G N -0.986 107.842 108.800 0.046 0.000 3.246 60 G HA2 0.037 3.997 3.960 -0.001 0.000 0.196 60 G HA3 0.037 3.997 3.960 -0.001 0.000 0.196 60 G C 0.404 175.314 174.900 0.018 0.000 2.019 60 G CA 0.602 45.719 45.100 0.028 0.000 1.385 60 G HN 1.839 nan 8.290 nan 0.000 0.484 61 Q N 1.984 121.792 119.800 0.015 0.000 2.263 61 Q HA 0.455 4.794 4.340 -0.001 0.000 0.289 61 Q C 0.166 176.163 176.000 -0.006 0.000 1.061 61 Q CA 0.086 55.890 55.803 0.001 0.000 0.927 61 Q CB 0.792 29.529 28.738 -0.002 0.000 1.154 61 Q HN 0.534 nan 8.270 nan 0.000 0.378 62 I N 3.171 123.732 120.570 -0.015 0.000 2.588 62 I HA -0.062 4.108 4.170 -0.001 0.000 0.283 62 I C 0.546 176.644 176.117 -0.031 0.000 1.119 62 I CA -0.267 61.019 61.300 -0.024 0.000 1.419 62 I CB 1.084 39.067 38.000 -0.028 0.000 1.394 62 I HN 0.633 nan 8.210 nan 0.000 0.562 63 V N 4.488 124.377 119.914 -0.041 0.000 3.502 63 V HA 0.144 4.264 4.120 -0.001 0.000 0.288 63 V C -0.004 176.078 176.094 -0.020 0.000 1.461 63 V CA -0.056 62.216 62.300 -0.047 0.000 1.029 63 V CB 0.627 32.395 31.823 -0.091 0.000 0.843 63 V HN 0.894 nan 8.190 nan 0.000 0.438 64 C N 0.739 120.047 119.300 0.012 0.000 3.218 64 C HA 0.585 5.045 4.460 -0.001 0.000 0.420 64 C C -0.578 174.459 174.990 0.078 0.000 0.987 64 C CA 0.235 59.311 59.018 0.098 0.000 1.196 64 C CB 0.751 28.610 27.740 0.199 0.000 1.576 64 C HN 0.544 nan 8.230 nan 0.000 0.594 65 T N 2.758 117.244 114.554 -0.114 0.000 2.971 65 T HA 0.898 5.248 4.350 -0.001 0.000 0.304 65 T C -0.050 174.266 174.700 -0.640 0.000 1.038 65 T CA 0.689 62.471 62.100 -0.531 0.000 1.007 65 T CB 1.437 70.102 68.868 -0.339 0.000 1.055 65 T HN 2.304 nan 8.240 nan 0.000 0.451 66 G N 1.947 109.968 108.800 -1.299 0.000 2.565 66 G HA2 0.474 4.434 3.960 -0.001 0.000 0.142 66 G HA3 0.474 4.434 3.960 -0.001 0.000 0.142 66 G C -2.132 172.265 174.900 -0.838 0.000 1.181 66 G CA -0.754 43.917 45.100 -0.715 0.000 1.066 66 G HN 0.696 nan 8.290 nan 0.000 0.530 67 Y N -0.086 120.298 120.300 0.141 0.000 2.485 67 Y HA 0.659 5.208 4.550 -0.001 0.000 0.345 67 Y C 0.674 176.863 175.900 0.482 0.000 0.998 67 Y CA -0.817 57.459 58.100 0.293 0.000 1.059 67 Y CB 1.934 40.480 38.460 0.143 0.000 1.234 67 Y HN 0.338 nan 8.280 nan 0.000 0.461 68 I N 3.041 123.927 120.570 0.526 0.000 2.618 68 I HA -0.065 4.105 4.170 -0.001 0.000 0.284 68 I C 0.259 176.449 176.117 0.122 0.000 1.146 68 I CA 0.573 61.999 61.300 0.210 0.000 1.425 68 I CB 0.708 38.792 38.000 0.140 0.000 1.383 68 I HN 0.785 nan 8.210 nan 0.000 0.562 69 D N 3.191 123.589 120.400 -0.003 0.000 2.262 69 D HA 0.028 4.668 4.640 -0.001 0.000 0.212 69 D C 0.429 176.714 176.300 -0.026 0.000 0.964 69 D CA 0.876 54.876 54.000 -0.001 0.000 0.875 69 D CB 0.529 41.315 40.800 -0.023 0.000 0.996 69 D HN 0.621 nan 8.370 nan 0.000 0.497 70 S N -0.743 114.916 115.700 -0.068 0.000 2.550 70 S HA 0.635 5.104 4.470 -0.001 0.000 0.270 70 S C -0.808 173.756 174.600 -0.059 0.000 1.145 70 S CA -1.051 57.117 58.200 -0.052 0.000 0.852 70 S CB 3.202 66.373 63.200 -0.047 0.000 1.119 70 S HN 0.060 nan 8.310 nan 0.000 0.465 71 R N 0.802 121.286 120.500 -0.028 0.000 2.574 71 R HA 0.617 4.957 4.340 -0.001 0.000 0.288 71 R C -1.278 175.022 176.300 -0.001 0.000 1.004 71 R CA -0.595 55.496 56.100 -0.015 0.000 0.895 71 R CB 1.697 31.997 30.300 0.001 0.000 1.191 71 R HN 0.862 nan 8.270 nan 0.000 0.444 72 R N 3.532 124.037 120.500 0.008 0.000 2.561 72 R HA 0.455 4.795 4.340 -0.001 0.000 0.297 72 R C -1.175 175.143 176.300 0.030 0.000 0.969 72 R CA -0.771 55.339 56.100 0.015 0.000 0.879 72 R CB 1.570 31.876 30.300 0.011 0.000 1.178 72 R HN 0.619 nan 8.270 nan 0.000 0.445 73 R N 3.008 123.525 120.500 0.027 0.000 2.451 73 R HA 0.229 4.569 4.340 -0.001 0.000 0.307 73 R C -1.080 175.236 176.300 0.026 0.000 0.965 73 R CA -0.558 55.561 56.100 0.032 0.000 0.865 73 R CB 2.291 32.610 30.300 0.031 0.000 1.174 73 R HN 0.538 nan 8.270 nan 0.000 0.455 74 Q N 4.429 124.246 119.800 0.028 0.000 2.348 74 Q HA 0.452 4.791 4.340 -0.001 0.000 0.265 74 Q C -0.373 175.640 176.000 0.022 0.000 0.998 74 Q CA -0.380 55.437 55.803 0.023 0.000 0.831 74 Q CB 2.107 30.859 28.738 0.024 0.000 1.251 74 Q HN 0.454 nan 8.270 nan 0.000 0.456 75 M N -0.294 119.317 119.600 0.018 0.000 2.619 75 M HA 0.768 5.247 4.480 -0.001 0.000 0.297 75 M C -0.689 175.619 176.300 0.014 0.000 1.229 75 M CA -0.777 54.533 55.300 0.017 0.000 0.860 75 M CB 2.227 34.837 32.600 0.017 0.000 1.741 75 M HN 0.511 nan 8.290 nan 0.000 0.462 76 T N -1.837 112.725 114.554 0.013 0.000 2.858 76 T HA 0.735 5.084 4.350 -0.001 0.000 0.285 76 T C 0.877 175.583 174.700 0.010 0.000 1.052 76 T CA -0.231 61.876 62.100 0.011 0.000 1.009 76 T CB 1.487 70.361 68.868 0.010 0.000 1.241 76 T HN 0.791 nan 8.240 nan 0.000 0.542 77 A N 0.277 123.102 122.820 0.008 0.000 1.978 77 A HA -0.052 4.268 4.320 -0.001 0.000 0.220 77 A C 1.821 179.410 177.584 0.007 0.000 1.170 77 A CA 1.927 53.968 52.037 0.008 0.000 0.636 77 A CB -1.102 17.902 19.000 0.007 0.000 0.810 77 A HN 0.839 nan 8.150 nan 0.000 0.448 78 D N -0.545 119.860 120.400 0.007 0.000 2.106 78 D HA 0.054 4.693 4.640 -0.001 0.000 0.203 78 D C 1.297 177.602 176.300 0.007 0.000 0.977 78 D CA 1.595 55.599 54.000 0.007 0.000 0.844 78 D CB -0.051 40.753 40.800 0.007 0.000 1.002 78 D HN 0.548 nan 8.370 nan 0.000 0.461 79 S N -1.277 114.428 115.700 0.009 0.000 2.685 79 S HA 0.657 5.127 4.470 -0.001 0.000 0.282 79 S C -0.764 173.845 174.600 0.014 0.000 1.159 79 S CA -0.969 57.237 58.200 0.010 0.000 0.833 79 S CB 2.530 65.736 63.200 0.010 0.000 1.151 79 S HN 0.076 nan 8.310 nan 0.000 0.485 80 M N 1.419 121.028 119.600 0.016 0.000 2.393 80 M HA 0.554 5.034 4.480 -0.001 0.000 0.299 80 M C -1.664 174.652 176.300 0.027 0.000 1.103 80 M CA -0.423 54.890 55.300 0.021 0.000 0.910 80 M CB 2.023 34.636 32.600 0.022 0.000 1.659 80 M HN 0.905 nan 8.290 nan 0.000 0.445 81 K N 5.215 125.636 120.400 0.035 0.000 2.274 81 K HA 0.590 4.910 4.320 -0.001 0.000 0.262 81 K C -1.869 174.768 176.600 0.063 0.000 0.961 81 K CA -0.605 55.711 56.287 0.048 0.000 0.833 81 K CB 1.582 34.111 32.500 0.047 0.000 1.102 81 K HN 0.877 nan 8.250 nan 0.000 0.436 82 I N 3.076 123.701 120.570 0.092 0.000 2.441 82 I HA 0.357 4.526 4.170 -0.001 0.000 0.295 82 I C -1.222 174.993 176.117 0.163 0.000 0.994 82 I CA -0.384 60.986 61.300 0.117 0.000 1.144 82 I CB 2.068 40.148 38.000 0.133 0.000 1.314 82 I HN 0.644 nan 8.210 nan 0.000 0.445 83 T N 6.390 121.006 114.554 0.104 0.000 2.840 83 T HA 0.487 4.837 4.350 -0.001 0.000 0.287 83 T C -0.791 173.907 174.700 -0.003 0.000 0.991 83 T CA -0.403 61.733 62.100 0.059 0.000 0.964 83 T CB 1.630 70.513 68.868 0.025 0.000 0.954 83 T HN 0.258 nan 8.240 nan 0.000 0.438 84 V N 2.214 122.080 119.914 -0.080 0.000 2.555 84 V HA 0.935 5.055 4.120 -0.001 0.000 0.302 84 V C -0.188 175.713 176.094 -0.322 0.000 1.038 84 V CA -0.833 61.375 62.300 -0.154 0.000 0.887 84 V CB 1.653 33.390 31.823 -0.143 0.000 0.991 84 V HN 1.099 nan 8.190 nan 0.000 0.434 85 A N 2.765 125.317 122.820 -0.448 0.000 2.449 85 A HA 1.021 5.340 4.320 -0.001 0.000 0.302 85 A C -0.147 176.873 177.584 -0.939 0.000 1.048 85 A CA 0.016 51.558 52.037 -0.824 0.000 0.708 85 A CB 2.090 20.905 19.000 -0.308 0.000 1.274 85 A HN 1.303 nan 8.150 nan 0.000 0.410 86 G N 0.295 108.135 108.800 -1.599 0.000 2.721 86 G HA2 0.741 4.700 3.960 -0.001 0.000 0.296 86 G HA3 0.741 4.700 3.960 -0.001 0.000 0.296 86 G C -1.210 173.515 174.900 -0.292 0.000 1.383 86 G CA -0.715 43.920 45.100 -0.775 0.000 0.788 86 G HN 0.785 nan 8.290 nan 0.000 0.500 87 R N -0.611 120.017 120.500 0.214 0.000 2.764 87 R HA 0.337 4.677 4.340 -0.001 0.000 0.270 87 R C -1.319 175.201 176.300 0.367 0.000 1.014 87 R CA -0.982 55.291 56.100 0.287 0.000 0.904 87 R CB 1.846 32.251 30.300 0.175 0.000 1.236 87 R HN 0.498 nan 8.270 nan 0.000 0.466 88 D N 1.429 121.970 120.400 0.236 0.000 2.406 88 D HA -0.038 4.602 4.640 -0.001 0.000 0.234 88 D C 0.768 177.128 176.300 0.100 0.000 1.196 88 D CA 0.552 54.624 54.000 0.120 0.000 0.881 88 D CB 0.786 41.625 40.800 0.065 0.000 1.205 88 D HN 0.371 nan 8.370 nan 0.000 0.453 89 K N -0.080 120.342 120.400 0.037 0.000 2.160 89 K HA -0.161 4.159 4.320 -0.001 0.000 0.206 89 K C 1.887 178.559 176.600 0.119 0.000 1.047 89 K CA 1.579 57.939 56.287 0.121 0.000 0.930 89 K CB -0.253 32.287 32.500 0.067 0.000 0.720 89 K HN 0.557 nan 8.250 nan 0.000 0.450 90 T N -1.048 113.541 114.554 0.059 0.000 3.025 90 T HA -0.042 4.308 4.350 -0.001 0.000 0.270 90 T C 1.928 176.622 174.700 -0.009 0.000 1.126 90 T CA 0.868 62.982 62.100 0.023 0.000 1.105 90 T CB -0.248 68.621 68.868 0.001 0.000 0.884 90 T HN 0.198 nan 8.240 nan 0.000 0.522 91 A N 2.309 125.141 122.820 0.020 0.000 1.978 91 A HA -0.142 4.177 4.320 -0.001 0.000 0.220 91 A C 2.145 179.692 177.584 -0.063 0.000 1.170 91 A CA 1.699 53.727 52.037 -0.014 0.000 0.636 91 A CB -0.755 18.270 19.000 0.040 0.000 0.810 91 A HN 0.462 nan 8.150 nan 0.000 0.448 92 D N 0.060 120.422 120.400 -0.064 0.000 2.178 92 D HA -0.111 4.528 4.640 -0.001 0.000 0.201 92 D C 1.849 177.915 176.300 -0.389 0.000 0.980 92 D CA 0.936 54.824 54.000 -0.187 0.000 0.842 92 D CB -0.263 40.456 40.800 -0.134 0.000 0.948 92 D HN 0.523 nan 8.370 nan 0.000 0.472 93 L N 0.041 121.080 121.223 -0.307 0.000 2.156 93 L HA -0.045 4.295 4.340 -0.001 0.000 0.208 93 L C 2.374 179.182 176.870 -0.104 0.000 1.095 93 L CA 0.609 55.292 54.840 -0.262 0.000 0.770 93 L CB -0.252 41.757 42.059 -0.084 0.000 0.914 93 L HN 0.019 nan 8.230 nan 0.000 0.439 94 I N -0.190 120.318 120.570 -0.105 0.000 2.353 94 I HA -0.205 3.964 4.170 -0.001 0.000 0.248 94 I C 1.927 177.995 176.117 -0.082 0.000 1.119 94 I CA 1.021 62.252 61.300 -0.115 0.000 1.417 94 I CB -0.266 37.594 38.000 -0.232 0.000 1.078 94 I HN 0.207 nan 8.210 nan 0.000 0.421 95 D N 0.511 120.849 120.400 -0.102 0.000 2.110 95 D HA -0.024 4.615 4.640 -0.001 0.000 0.202 95 D C 0.832 177.101 176.300 -0.053 0.000 0.975 95 D CA 0.800 54.756 54.000 -0.074 0.000 0.839 95 D CB -0.156 40.601 40.800 -0.071 0.000 0.996 95 D HN 0.291 nan 8.370 nan 0.000 0.464 96 C N 0.965 120.202 119.300 -0.104 0.000 2.362 96 C HA 0.783 5.242 4.460 -0.001 0.000 0.363 96 C C 0.855 175.864 174.990 0.031 0.000 1.220 96 C CA -1.531 57.467 59.018 -0.032 0.000 2.379 96 C CB 0.711 28.454 27.740 0.005 0.000 2.351 96 C HN 0.330 nan 8.230 nan 0.000 0.582 97 A N 1.148 124.041 122.820 0.122 0.000 2.483 97 A HA 0.495 4.814 4.320 -0.001 0.000 0.238 97 A C 0.474 178.191 177.584 0.220 0.000 1.070 97 A CA 0.187 52.312 52.037 0.146 0.000 0.770 97 A CB -0.111 18.970 19.000 0.135 0.000 1.008 97 A HN 1.431 nan 8.150 nan 0.000 0.497 98 A N 1.576 124.512 122.820 0.193 0.000 2.366 98 A HA 0.553 4.873 4.320 -0.001 0.000 0.272 98 A C -0.241 177.489 177.584 0.243 0.000 1.135 98 A CA -0.216 51.968 52.037 0.246 0.000 0.804 98 A CB 0.059 19.186 19.000 0.212 0.000 1.064 98 A HN 1.215 nan 8.150 nan 0.000 0.499 99 V N 2.783 122.867 119.914 0.282 0.000 2.760 99 V HA 0.507 4.627 4.120 -0.001 0.000 0.309 99 V C -1.345 174.919 176.094 0.284 0.000 1.077 99 V CA -0.431 61.996 62.300 0.213 0.000 0.910 99 V CB 1.695 33.598 31.823 0.134 0.000 1.008 99 V HN 0.825 nan 8.190 nan 0.000 0.424 100 Y N 2.139 122.457 120.300 0.030 0.000 2.330 100 Y HA 0.361 4.911 4.550 -0.001 0.000 0.324 100 Y C 1.182 177.012 175.900 -0.118 0.000 1.093 100 Y CA -0.521 57.555 58.100 -0.040 0.000 1.103 100 Y CB 2.351 40.715 38.460 -0.159 0.000 1.183 100 Y HN 0.618 nan 8.280 nan 0.000 0.433 101 S N 2.557 117.957 115.700 -0.501 0.000 2.422 101 S HA -0.298 4.172 4.470 -0.001 0.000 0.241 101 S C 1.631 175.928 174.600 -0.504 0.000 1.076 101 S CA 2.190 60.112 58.200 -0.464 0.000 1.066 101 S CB -0.385 62.544 63.200 -0.451 0.000 0.890 101 S HN 0.989 nan 8.310 nan 0.000 0.465 102 G N -0.467 107.820 108.800 -0.855 0.000 2.658 102 G HA2 0.415 4.374 3.960 -0.001 0.000 0.217 102 G HA3 0.415 4.374 3.960 -0.001 0.000 0.217 102 G C 0.942 175.689 174.900 -0.256 0.000 1.319 102 G CA 0.830 45.633 45.100 -0.495 0.000 0.885 102 G HN 0.862 nan 8.290 nan 0.000 0.553 103 G N -1.759 106.945 108.800 -0.160 0.000 3.509 103 G HA2 0.133 4.092 3.960 -0.001 0.000 0.220 103 G HA3 0.133 4.092 3.960 -0.001 0.000 0.220 103 G C 0.123 174.920 174.900 -0.171 0.000 0.951 103 G CA 0.650 45.685 45.100 -0.107 0.000 0.844 103 G HN 1.033 nan 8.290 nan 0.000 0.568 104 Q N -1.133 118.509 119.800 -0.264 0.000 2.685 104 Q HA 0.666 5.006 4.340 -0.001 0.000 0.301 104 Q C -1.588 174.210 176.000 -0.337 0.000 0.924 104 Q CA -1.378 54.281 55.803 -0.240 0.000 0.755 104 Q CB 1.419 30.141 28.738 -0.027 0.000 1.470 104 Q HN 0.228 nan 8.270 nan 0.000 0.434 105 W N 0.034 121.392 121.300 0.096 0.000 2.882 105 W HA 0.634 5.293 4.660 -0.001 0.000 0.345 105 W C -0.494 176.079 176.519 0.090 0.000 1.125 105 W CA -0.704 56.691 57.345 0.084 0.000 1.167 105 W CB 2.295 31.756 29.460 0.003 0.000 1.431 105 W HN 0.455 nan 8.180 nan 0.000 0.543 106 K N 2.379 122.958 120.400 0.298 0.000 2.507 106 K HA 0.158 4.477 4.320 -0.001 0.000 0.251 106 K C -0.060 176.644 176.600 0.174 0.000 0.943 106 K CA -0.406 56.000 56.287 0.199 0.000 0.794 106 K CB 0.837 33.413 32.500 0.127 0.000 1.188 106 K HN 0.579 nan 8.250 nan 0.000 0.428 107 N N 2.650 121.443 118.700 0.155 0.000 2.714 107 N HA -0.202 4.538 4.740 -0.001 0.000 0.253 107 N C -0.970 174.597 175.510 0.095 0.000 1.024 107 N CA 0.785 53.898 53.050 0.105 0.000 0.726 107 N CB -0.312 38.215 38.487 0.066 0.000 0.908 107 N HN 0.505 nan 8.380 nan 0.000 0.542 108 R N -0.177 120.400 120.500 0.128 0.000 2.670 108 R HA 0.448 4.788 4.340 -0.001 0.000 0.289 108 R C 0.921 177.236 176.300 0.025 0.000 0.965 108 R CA -0.516 55.614 56.100 0.050 0.000 0.899 108 R CB 1.092 31.431 30.300 0.065 0.000 1.173 108 R HN 0.250 nan 8.270 nan 0.000 0.456 109 T N -1.382 113.113 114.554 -0.098 0.000 2.732 109 T HA 0.105 4.455 4.350 -0.001 0.000 0.287 109 T C 1.381 175.959 174.700 -0.204 0.000 0.993 109 T CA -0.682 61.333 62.100 -0.143 0.000 0.966 109 T CB 0.627 69.281 68.868 -0.356 0.000 1.047 109 T HN 0.370 nan 8.240 nan 0.000 0.527 110 L N 0.516 121.637 121.223 -0.170 0.000 1.994 110 L HA 0.036 4.375 4.340 -0.001 0.000 0.208 110 L C 2.736 179.298 176.870 -0.515 0.000 1.071 110 L CA 2.276 56.948 54.840 -0.280 0.000 0.745 110 L CB -1.362 40.654 42.059 -0.072 0.000 0.892 110 L HN 0.992 nan 8.230 nan 0.000 0.431 111 E N -0.976 118.825 120.200 -0.664 0.000 2.097 111 E HA -0.323 4.027 4.350 -0.001 0.000 0.196 111 E C 2.118 178.509 176.600 -0.347 0.000 1.000 111 E CA 1.847 57.926 56.400 -0.535 0.000 0.804 111 E CB -0.159 29.074 29.700 -0.777 0.000 0.740 111 E HN 0.715 nan 8.360 nan 0.000 0.454 112 Q N -0.018 119.561 119.800 -0.368 0.000 2.083 112 Q HA -0.090 4.249 4.340 -0.001 0.000 0.198 112 Q C 2.345 178.142 176.000 -0.338 0.000 0.969 112 Q CA 1.506 57.154 55.803 -0.258 0.000 0.838 112 Q CB -0.011 28.607 28.738 -0.201 0.000 0.900 112 Q HN 0.420 nan 8.270 nan 0.000 0.436 113 I N 0.470 120.676 120.570 -0.607 0.000 2.226 113 I HA -0.270 3.899 4.170 -0.001 0.000 0.245 113 I C 2.378 178.142 176.117 -0.589 0.000 1.100 113 I CA 0.879 61.553 61.300 -1.043 0.000 1.374 113 I CB -0.414 36.684 38.000 -1.503 0.000 1.057 113 I HN 0.170 nan 8.210 nan 0.000 0.413 114 A N 0.940 123.542 122.820 -0.363 0.000 1.877 114 A HA -0.201 4.118 4.320 -0.001 0.000 0.216 114 A C 2.429 180.025 177.584 0.020 0.000 1.186 114 A CA 1.333 53.324 52.037 -0.077 0.000 0.620 114 A CB -0.536 18.538 19.000 0.123 0.000 0.822 114 A HN 0.256 nan 8.150 nan 0.000 0.443 115 R N -0.082 120.416 120.500 -0.002 0.000 2.115 115 R HA -0.191 4.149 4.340 -0.001 0.000 0.239 115 R C 1.788 178.157 176.300 0.115 0.000 1.133 115 R CA 1.965 58.103 56.100 0.063 0.000 0.935 115 R CB -0.956 29.365 30.300 0.035 0.000 0.853 115 R HN 0.557 nan 8.270 nan 0.000 0.433 116 D N 0.739 121.215 120.400 0.126 0.000 2.106 116 D HA -0.162 4.477 4.640 -0.001 0.000 0.191 116 D C 2.141 178.615 176.300 0.291 0.000 0.997 116 D CA 1.144 55.307 54.000 0.271 0.000 0.834 116 D CB -0.379 40.653 40.800 0.386 0.000 0.956 116 D HN 0.187 nan 8.370 nan 0.000 0.448 117 L N 0.218 121.580 121.223 0.231 0.000 2.083 117 L HA -0.183 4.156 4.340 -0.001 0.000 0.209 117 L C 2.698 179.762 176.870 0.323 0.000 1.083 117 L CA 0.767 55.779 54.840 0.287 0.000 0.752 117 L CB -0.276 41.902 42.059 0.198 0.000 0.899 117 L HN 0.141 nan 8.230 nan 0.000 0.433 118 C N -0.759 118.694 119.300 0.256 0.000 2.450 118 C HA -0.010 4.450 4.460 -0.001 0.000 0.279 118 C C 3.066 178.206 174.990 0.250 0.000 1.335 118 C CA 0.229 59.419 59.018 0.287 0.000 1.749 118 C CB -0.851 27.013 27.740 0.207 0.000 1.963 118 C HN 0.617 nan 8.230 nan 0.000 0.501 119 A N 2.689 125.617 122.820 0.180 0.000 1.882 119 A HA -0.237 4.083 4.320 -0.001 0.000 0.220 119 A C 0.502 178.113 177.584 0.045 0.000 1.253 119 A CA 2.721 54.828 52.037 0.118 0.000 0.664 119 A CB -2.153 16.921 19.000 0.123 0.000 0.838 119 A HN 0.541 nan 8.150 nan 0.000 0.460 120 P HA -0.153 nan 4.420 nan 0.000 0.223 120 P C 0.479 177.562 177.300 -0.362 0.000 1.144 120 P CA 1.275 64.226 63.100 -0.249 0.000 0.783 120 P CB -0.274 31.195 31.700 -0.386 0.000 0.771 121 Y N -0.723 119.626 120.300 0.082 0.000 2.457 121 Y HA 0.371 4.920 4.550 -0.001 0.000 0.263 121 Y C 1.862 177.817 175.900 0.091 0.000 1.164 121 Y CA 0.271 58.416 58.100 0.075 0.000 1.274 121 Y CB -0.410 38.097 38.460 0.080 0.000 1.097 121 Y HN 0.002 nan 8.280 nan 0.000 0.523 122 G N 1.056 109.953 108.800 0.161 0.000 2.249 122 G HA2 -0.272 3.688 3.960 -0.001 0.000 0.273 122 G HA3 -0.272 3.688 3.960 -0.001 0.000 0.273 122 G C -0.314 174.677 174.900 0.151 0.000 1.036 122 G CA 0.321 45.504 45.100 0.139 0.000 0.824 122 G HN 0.158 nan 8.290 nan 0.000 0.504 123 V N 1.253 121.272 119.914 0.175 0.000 2.427 123 V HA 0.684 4.803 4.120 -0.001 0.000 0.286 123 V C 0.927 177.095 176.094 0.123 0.000 1.034 123 V CA 0.055 62.441 62.300 0.144 0.000 0.893 123 V CB 1.734 33.651 31.823 0.156 0.000 0.982 123 V HN 0.679 nan 8.190 nan 0.000 0.452 124 T N 2.513 117.124 114.554 0.095 0.000 2.845 124 T HA 0.640 4.990 4.350 -0.001 0.000 0.288 124 T C -0.369 174.398 174.700 0.112 0.000 0.980 124 T CA -0.618 61.539 62.100 0.095 0.000 1.071 124 T CB 1.412 70.323 68.868 0.071 0.000 0.941 124 T HN 0.270 nan 8.240 nan 0.000 0.487 125 V N 3.823 123.823 119.914 0.143 0.000 2.546 125 V HA 0.476 4.596 4.120 -0.001 0.000 0.284 125 V C 0.593 176.815 176.094 0.213 0.000 1.050 125 V CA -0.738 61.689 62.300 0.211 0.000 0.981 125 V CB 1.072 33.050 31.823 0.258 0.000 0.990 125 V HN 0.796 nan 8.190 nan 0.000 0.474 126 R N 4.292 124.940 120.500 0.246 0.000 2.358 126 R HA 0.183 4.523 4.340 -0.001 0.000 0.309 126 R C -1.079 175.411 176.300 0.318 0.000 1.026 126 R CA -0.432 55.795 56.100 0.212 0.000 0.909 126 R CB 1.048 31.411 30.300 0.106 0.000 1.153 126 R HN 0.863 nan 8.270 nan 0.000 0.515 127 W N 5.844 127.221 121.300 0.128 0.000 2.357 127 W HA 0.223 4.882 4.660 -0.001 0.000 0.317 127 W C -0.623 175.941 176.519 0.074 0.000 1.101 127 W CA -0.229 57.186 57.345 0.118 0.000 1.380 127 W CB 0.757 30.233 29.460 0.026 0.000 1.266 127 W HN 0.546 nan 8.180 nan 0.000 0.419 128 E N 6.255 126.348 120.200 -0.178 0.000 2.723 128 E HA 0.209 4.559 4.350 -0.001 0.000 0.219 128 E C -0.399 176.055 176.600 -0.244 0.000 1.060 128 E CA -0.110 56.213 56.400 -0.127 0.000 1.291 128 E CB 0.585 30.233 29.700 -0.088 0.000 1.265 128 E HN 0.335 nan 8.360 nan 0.000 0.438 129 L N 0.633 121.625 121.223 -0.385 0.000 2.370 129 L HA 0.376 4.716 4.340 -0.001 0.000 0.266 129 L C 0.276 177.236 176.870 0.150 0.000 1.002 129 L CA -0.685 54.018 54.840 -0.228 0.000 0.818 129 L CB 2.124 43.873 42.059 -0.515 0.000 1.325 129 L HN 0.026 nan 8.230 nan 0.000 0.418 130 S N -1.138 114.630 115.700 0.114 0.000 2.794 130 S HA 0.273 4.742 4.470 -0.001 0.000 0.244 130 S C -0.839 173.818 174.600 0.096 0.000 1.045 130 S CA -0.851 57.431 58.200 0.136 0.000 1.114 130 S CB -0.284 62.966 63.200 0.084 0.000 1.085 130 S HN 0.653 nan 8.310 nan 0.000 0.488 131 D N 0.289 120.757 120.400 0.114 0.000 2.433 131 D HA 0.433 5.072 4.640 -0.001 0.000 0.236 131 D C 0.166 176.514 176.300 0.080 0.000 1.026 131 D CA -0.792 53.251 54.000 0.071 0.000 0.884 131 D CB 1.559 42.387 40.800 0.046 0.000 1.384 131 D HN -0.143 nan 8.370 nan 0.000 0.477 132 K N 0.465 120.889 120.400 0.039 0.000 2.097 132 K HA -0.126 4.194 4.320 -0.001 0.000 0.205 132 K C 1.850 178.452 176.600 0.004 0.000 1.050 132 K CA 1.381 57.677 56.287 0.015 0.000 0.938 132 K CB -0.151 32.348 32.500 -0.003 0.000 0.718 132 K HN 0.476 nan 8.250 nan 0.000 0.442 133 E N 0.904 121.109 120.200 0.007 0.000 2.023 133 E HA -0.204 4.146 4.350 -0.001 0.000 0.196 133 E C 1.963 178.562 176.600 -0.001 0.000 1.003 133 E CA 1.975 58.368 56.400 -0.012 0.000 0.809 133 E CB -1.011 28.684 29.700 -0.008 0.000 0.755 133 E HN 0.362 nan 8.360 nan 0.000 0.449 134 S N 1.021 116.764 115.700 0.072 0.000 2.400 134 S HA -0.068 4.402 4.470 -0.001 0.000 0.232 134 S C 2.106 176.858 174.600 0.254 0.000 1.025 134 S CA 1.349 59.655 58.200 0.176 0.000 0.993 134 S CB -0.361 62.969 63.200 0.215 0.000 0.808 134 S HN 0.153 nan 8.310 nan 0.000 0.478 135 S N 1.711 117.501 115.700 0.150 0.000 2.558 135 S HA 0.527 4.996 4.470 -0.001 0.000 0.217 135 S C 0.917 175.411 174.600 -0.177 0.000 0.975 135 S CA 0.189 58.332 58.200 -0.095 0.000 0.912 135 S CB -0.313 62.819 63.200 -0.114 0.000 0.776 135 S HN 0.805 nan 8.310 nan 0.000 0.526 136 A N 1.909 124.641 122.820 -0.147 0.000 2.565 136 A HA 0.531 4.850 4.320 -0.001 0.000 0.237 136 A C 0.670 178.088 177.584 -0.276 0.000 1.053 136 A CA -0.005 51.917 52.037 -0.191 0.000 0.755 136 A CB -0.125 18.758 19.000 -0.195 0.000 0.980 136 A HN 0.474 nan 8.150 nan 0.000 0.506 137 A N 1.848 124.548 122.820 -0.200 0.000 2.351 137 A HA 0.603 4.922 4.320 -0.001 0.000 0.257 137 A C -0.420 177.060 177.584 -0.173 0.000 1.087 137 A CA -0.268 51.686 52.037 -0.138 0.000 0.798 137 A CB -0.049 18.918 19.000 -0.055 0.000 1.033 137 A HN 0.673 nan 8.150 nan 0.000 0.488 138 F N 1.849 121.756 119.950 -0.072 0.000 2.404 138 F HA 0.349 4.876 4.527 -0.001 0.000 0.358 138 F C -1.454 174.368 175.800 0.036 0.000 1.120 138 F CA -1.480 56.512 58.000 -0.014 0.000 1.144 138 F CB 1.225 40.220 39.000 -0.007 0.000 1.133 138 F HN 0.446 nan 8.300 nan 0.000 0.495 139 P HA -0.121 nan 4.420 nan 0.000 0.217 139 P C 0.272 177.684 177.300 0.186 0.000 1.158 139 P CA 1.385 64.566 63.100 0.136 0.000 0.887 139 P CB 0.239 31.998 31.700 0.099 0.000 0.792 140 G N -2.749 106.200 108.800 0.249 0.000 2.733 140 G HA2 0.533 4.493 3.960 -0.001 0.000 0.297 140 G HA3 0.533 4.493 3.960 -0.001 0.000 0.297 140 G C -2.237 172.865 174.900 0.335 0.000 1.422 140 G CA -0.265 44.987 45.100 0.253 0.000 0.942 140 G HN -0.029 nan 8.290 nan 0.000 0.510 141 F N 1.039 121.076 119.950 0.146 0.000 2.574 141 F HA 0.741 5.267 4.527 -0.001 0.000 0.313 141 F C -0.509 175.426 175.800 0.226 0.000 1.130 141 F CA -0.396 57.641 58.000 0.060 0.000 0.936 141 F CB 2.547 41.408 39.000 -0.232 0.000 1.219 141 F HN 0.504 nan 8.300 nan 0.000 0.445 142 T N 6.152 120.399 114.554 -0.512 0.000 2.893 142 T HA 0.531 4.880 4.350 -0.001 0.000 0.293 142 T C -0.419 174.006 174.700 -0.459 0.000 1.027 142 T CA -0.652 61.271 62.100 -0.295 0.000 0.988 142 T CB 1.705 70.455 68.868 -0.196 0.000 1.043 142 T HN 0.479 nan 8.240 nan 0.000 0.461 143 L N 2.120 123.246 121.223 -0.162 0.000 2.464 143 L HA 0.343 4.682 4.340 -0.001 0.000 0.264 143 L C 0.467 177.205 176.870 -0.220 0.000 1.199 143 L CA -0.272 54.500 54.840 -0.112 0.000 0.818 143 L CB 0.412 42.499 42.059 0.047 0.000 1.102 143 L HN 0.620 nan 8.230 nan 0.000 0.473 144 D N 1.409 121.701 120.400 -0.181 0.000 2.453 144 D HA 0.083 4.722 4.640 -0.001 0.000 0.238 144 D C -0.336 175.883 176.300 -0.135 0.000 1.088 144 D CA -0.529 53.327 54.000 -0.240 0.000 0.854 144 D CB 0.475 41.190 40.800 -0.142 0.000 1.076 144 D HN 0.390 nan 8.370 nan 0.000 0.533 145 H N 2.704 121.774 119.070 0.001 0.000 2.914 145 H HA -0.233 4.323 4.556 -0.001 0.000 0.233 145 H C 1.409 176.751 175.328 0.023 0.000 0.714 145 H CA 1.330 57.385 56.048 0.011 0.000 1.497 145 H CB -0.307 29.458 29.762 0.004 0.000 1.288 145 H HN 0.634 nan 8.280 nan 0.000 0.464 146 S N 0.265 116.047 115.700 0.138 0.000 3.002 146 S HA -0.327 4.143 4.470 -0.001 0.000 0.289 146 S C 0.486 175.139 174.600 0.088 0.000 1.309 146 S CA 1.555 59.817 58.200 0.103 0.000 1.195 146 S CB -1.654 61.599 63.200 0.090 0.000 1.433 146 S HN 0.905 nan 8.310 nan 0.000 0.711 147 E N 1.633 121.880 120.200 0.078 0.000 2.422 147 E HA 0.388 4.738 4.350 -0.001 0.000 0.260 147 E C 0.661 177.313 176.600 0.087 0.000 1.108 147 E CA 0.064 56.506 56.400 0.070 0.000 0.943 147 E CB 0.175 29.904 29.700 0.048 0.000 0.961 147 E HN 0.618 nan 8.360 nan 0.000 0.443 148 T N -1.005 113.602 114.554 0.088 0.000 2.788 148 T HA 0.090 4.439 4.350 -0.001 0.000 0.287 148 T C 1.305 176.067 174.700 0.104 0.000 1.007 148 T CA -0.464 61.692 62.100 0.094 0.000 1.005 148 T CB 1.188 70.117 68.868 0.101 0.000 1.012 148 T HN 0.354 nan 8.240 nan 0.000 0.530 149 V N 0.819 120.789 119.914 0.093 0.000 2.295 149 V HA -0.129 3.991 4.120 -0.001 0.000 0.246 149 V C 2.159 178.312 176.094 0.098 0.000 1.049 149 V CA 2.082 64.448 62.300 0.109 0.000 1.024 149 V CB -1.356 30.510 31.823 0.071 0.000 0.648 149 V HN 0.919 nan 8.190 nan 0.000 0.447 150 Y N 1.501 121.796 120.300 -0.009 0.000 2.151 150 Y HA -0.285 4.265 4.550 -0.001 0.000 0.284 150 Y C 2.479 178.391 175.900 0.019 0.000 1.166 150 Y CA 2.247 60.342 58.100 -0.008 0.000 1.163 150 Y CB -0.282 38.158 38.460 -0.033 0.000 0.974 150 Y HN 0.411 nan 8.280 nan 0.000 0.511 151 E N 0.032 120.182 120.200 -0.084 0.000 2.072 151 E HA -0.177 4.172 4.350 -0.001 0.000 0.191 151 E C 2.418 178.955 176.600 -0.105 0.000 0.985 151 E CA 0.932 57.241 56.400 -0.151 0.000 0.801 151 E CB -0.370 29.339 29.700 0.016 0.000 0.750 151 E HN 0.582 nan 8.360 nan 0.000 0.452 152 A N 1.459 124.276 122.820 -0.004 0.000 1.877 152 A HA -0.147 4.173 4.320 -0.001 0.000 0.216 152 A C 2.201 179.826 177.584 0.067 0.000 1.186 152 A CA 1.074 53.165 52.037 0.091 0.000 0.620 152 A CB -0.628 18.470 19.000 0.162 0.000 0.822 152 A HN 0.134 nan 8.150 nan 0.000 0.443 153 L N -0.493 120.707 121.223 -0.039 0.000 2.291 153 L HA -0.101 4.238 4.340 -0.001 0.000 0.214 153 L C 2.383 179.194 176.870 -0.098 0.000 1.120 153 L CA 0.448 55.247 54.840 -0.068 0.000 0.799 153 L CB -0.424 41.646 42.059 0.017 0.000 0.925 153 L HN 0.236 nan 8.230 nan 0.000 0.446 154 V N 0.077 119.846 119.914 -0.242 0.000 2.307 154 V HA -0.278 3.841 4.120 -0.001 0.000 0.245 154 V C 2.694 178.743 176.094 -0.075 0.000 1.045 154 V CA 1.845 64.001 62.300 -0.239 0.000 1.024 154 V CB -0.534 31.041 31.823 -0.414 0.000 0.651 154 V HN 0.463 nan 8.190 nan 0.000 0.449 155 R N 0.264 120.745 120.500 -0.031 0.000 2.081 155 R HA -0.164 4.176 4.340 -0.001 0.000 0.235 155 R C 2.208 178.567 176.300 0.097 0.000 1.131 155 R CA 1.825 57.960 56.100 0.058 0.000 0.960 155 R CB -0.435 29.929 30.300 0.105 0.000 0.856 155 R HN 0.481 nan 8.270 nan 0.000 0.436 156 A N 0.161 122.981 122.820 0.000 0.000 1.929 156 A HA -0.115 4.204 4.320 -0.001 0.000 0.216 156 A C 2.143 179.766 177.584 0.064 0.000 1.176 156 A CA 1.544 53.469 52.037 -0.186 0.000 0.628 156 A CB -0.549 17.875 19.000 -0.960 0.000 0.816 156 A HN 0.588 nan 8.150 nan 0.000 0.444 157 S N -0.275 115.459 115.700 0.058 0.000 2.402 157 S HA -0.160 4.310 4.470 -0.001 0.000 0.229 157 S C 1.986 176.652 174.600 0.110 0.000 1.021 157 S CA 1.183 59.471 58.200 0.147 0.000 0.974 157 S CB -0.400 62.937 63.200 0.229 0.000 0.800 157 S HN 0.592 nan 8.310 nan 0.000 0.484 158 R N 1.430 121.977 120.500 0.078 0.000 2.115 158 R HA 0.155 4.495 4.340 -0.001 0.000 0.230 158 R C 2.202 178.549 176.300 0.079 0.000 1.111 158 R CA 1.010 57.145 56.100 0.060 0.000 0.976 158 R CB -0.608 29.716 30.300 0.039 0.000 0.870 158 R HN 0.514 nan 8.270 nan 0.000 0.445 159 A N 0.184 123.084 122.820 0.133 0.000 2.239 159 A HA 0.009 4.328 4.320 -0.001 0.000 0.209 159 A C 1.240 178.866 177.584 0.071 0.000 1.171 159 A CA 0.641 52.767 52.037 0.149 0.000 0.768 159 A CB 0.097 19.296 19.000 0.332 0.000 0.790 159 A HN 0.137 nan 8.150 nan 0.000 0.478 160 R N -1.497 119.051 120.500 0.080 0.000 2.572 160 R HA 0.196 4.535 4.340 -0.001 0.000 0.370 160 R C 0.927 177.248 176.300 0.035 0.000 1.005 160 R CA 0.407 56.528 56.100 0.035 0.000 1.146 160 R CB -0.437 29.910 30.300 0.078 0.000 1.390 160 R HN 0.649 nan 8.270 nan 0.000 0.553 161 G N 1.879 110.700 108.800 0.036 0.000 2.341 161 G HA2 -0.278 3.681 3.960 -0.001 0.000 0.292 161 G HA3 -0.278 3.681 3.960 -0.001 0.000 0.292 161 G C 0.214 175.126 174.900 0.020 0.000 1.021 161 G CA 0.838 45.953 45.100 0.024 0.000 0.905 161 G HN 0.285 nan 8.290 nan 0.000 0.508 162 V N -2.995 116.940 119.914 0.036 0.000 2.914 162 V HA 0.875 4.994 4.120 -0.001 0.000 0.314 162 V C 0.511 176.632 176.094 0.045 0.000 1.084 162 V CA -1.765 60.545 62.300 0.018 0.000 0.963 162 V CB 2.123 33.937 31.823 -0.015 0.000 1.025 162 V HN 0.271 nan 8.190 nan 0.000 0.432 163 L N 3.207 124.434 121.223 0.007 0.000 2.399 163 L HA 0.614 4.954 4.340 -0.001 0.000 0.266 163 L C -0.004 176.819 176.870 -0.078 0.000 1.114 163 L CA -0.367 54.469 54.840 -0.006 0.000 0.804 163 L CB 1.593 43.644 42.059 -0.013 0.000 1.146 163 L HN 0.757 nan 8.230 nan 0.000 0.451 164 M N 2.211 121.738 119.600 -0.120 0.000 2.259 164 M HA 0.485 4.964 4.480 -0.001 0.000 0.304 164 M C -0.717 175.469 176.300 -0.190 0.000 1.019 164 M CA -0.121 54.987 55.300 -0.320 0.000 0.922 164 M CB 1.826 34.242 32.600 -0.306 0.000 1.600 164 M HN 0.810 nan 8.290 nan 0.000 0.433 165 T N 0.138 114.551 114.554 -0.236 0.000 2.647 165 T HA 0.821 5.170 4.350 -0.001 0.000 0.295 165 T C -0.638 173.981 174.700 -0.134 0.000 1.126 165 T CA -0.555 61.464 62.100 -0.135 0.000 1.040 165 T CB 1.481 70.288 68.868 -0.102 0.000 1.472 165 T HN 0.718 nan 8.240 nan 0.000 0.500 166 S N -0.273 115.378 115.700 -0.082 0.000 2.667 166 S HA 0.773 5.243 4.470 -0.001 0.000 0.292 166 S C -0.845 173.729 174.600 -0.043 0.000 1.126 166 S CA -0.875 57.289 58.200 -0.059 0.000 0.881 166 S CB 1.436 64.615 63.200 -0.036 0.000 1.132 166 S HN 1.204 nan 8.310 nan 0.000 0.492 167 N N -0.079 118.602 118.700 -0.031 0.000 2.831 167 N HA 0.665 5.405 4.740 -0.001 0.000 0.276 167 N C -0.242 175.256 175.510 -0.020 0.000 1.416 167 N CA -1.343 51.692 53.050 -0.026 0.000 0.799 167 N CB 1.374 39.844 38.487 -0.028 0.000 1.554 167 N HN 0.859 nan 8.380 nan 0.000 0.541 168 A N -0.741 122.066 122.820 -0.022 0.000 2.409 168 A HA 0.456 4.776 4.320 -0.001 0.000 0.246 168 A C 1.308 178.871 177.584 -0.035 0.000 1.099 168 A CA 0.832 52.855 52.037 -0.025 0.000 0.789 168 A CB -0.746 18.237 19.000 -0.028 0.000 1.053 168 A HN 1.804 nan 8.150 nan 0.000 0.503 169 A N -1.207 121.580 122.820 -0.055 0.000 4.030 169 A HA 0.167 4.487 4.320 -0.001 0.000 0.261 169 A C 2.280 179.825 177.584 -0.064 0.000 0.920 169 A CA 1.864 53.864 52.037 -0.062 0.000 1.304 169 A CB -2.128 16.851 19.000 -0.036 0.000 1.035 169 A HN 3.084 nan 8.150 nan 0.000 0.829 170 G N -0.754 108.016 108.800 -0.050 0.000 2.246 170 G HA2 -0.140 3.819 3.960 -0.001 0.000 0.273 170 G HA3 -0.140 3.819 3.960 -0.001 0.000 0.273 170 G C -0.323 174.572 174.900 -0.008 0.000 1.055 170 G CA 1.130 46.209 45.100 -0.035 0.000 0.851 170 G HN 1.387 nan 8.290 nan 0.000 0.500 171 E N -1.098 119.099 120.200 -0.005 0.000 2.248 171 E HA 0.604 4.954 4.350 -0.001 0.000 0.272 171 E C -0.061 176.538 176.600 -0.003 0.000 1.008 171 E CA -1.208 55.201 56.400 0.014 0.000 0.856 171 E CB 1.795 31.509 29.700 0.023 0.000 1.120 171 E HN 0.157 nan 8.360 nan 0.000 0.397 172 L N 2.687 123.916 121.223 0.010 0.000 2.315 172 L HA 0.178 4.517 4.340 -0.001 0.000 0.283 172 L C -1.127 175.689 176.870 -0.089 0.000 1.089 172 L CA -0.204 54.599 54.840 -0.061 0.000 0.833 172 L CB 0.797 42.843 42.059 -0.022 0.000 1.170 172 L HN 0.278 nan 8.230 nan 0.000 0.442 173 V N 6.124 125.922 119.914 -0.192 0.000 2.435 173 V HA 0.431 4.550 4.120 -0.001 0.000 0.290 173 V C -0.324 175.551 176.094 -0.364 0.000 1.030 173 V CA -0.427 61.779 62.300 -0.157 0.000 0.881 173 V CB 1.307 33.068 31.823 -0.104 0.000 0.983 173 V HN 0.489 nan 8.190 nan 0.000 0.445 174 F N 3.302 123.172 119.950 -0.134 0.000 2.458 174 F HA 0.749 5.275 4.527 -0.001 0.000 0.336 174 F C 0.601 176.158 175.800 -0.404 0.000 1.114 174 F CA 0.064 57.891 58.000 -0.287 0.000 0.987 174 F CB 2.058 40.783 39.000 -0.458 0.000 1.130 174 F HN 0.691 nan 8.300 nan 0.000 0.458 175 S N 3.127 118.721 115.700 -0.178 0.000 2.815 175 S HA 0.717 5.186 4.470 -0.001 0.000 0.296 175 S C -1.193 173.330 174.600 -0.129 0.000 1.224 175 S CA -1.274 56.810 58.200 -0.192 0.000 0.938 175 S CB 2.152 65.267 63.200 -0.140 0.000 1.285 175 S HN 0.570 nan 8.310 nan 0.000 0.549 176 R N -0.273 120.170 120.500 -0.096 0.000 2.867 176 R HA 0.770 5.110 4.340 -0.001 0.000 0.268 176 R C -0.574 175.703 176.300 -0.037 0.000 1.014 176 R CA -0.639 55.431 56.100 -0.051 0.000 0.946 176 R CB 1.954 32.228 30.300 -0.043 0.000 1.208 176 R HN 0.976 nan 8.270 nan 0.000 0.477 177 A N 1.357 124.173 122.820 -0.006 0.000 2.567 177 A HA 0.321 4.641 4.320 -0.001 0.000 0.240 177 A C 0.448 178.018 177.584 -0.024 0.000 1.053 177 A CA 0.347 52.377 52.037 -0.013 0.000 0.755 177 A CB -0.112 18.913 19.000 0.042 0.000 0.978 177 A HN 0.787 nan 8.150 nan 0.000 0.507 178 A N 2.552 125.346 122.820 -0.043 0.000 2.609 178 A HA 0.331 4.651 4.320 -0.001 0.000 0.232 178 A C 1.374 178.947 177.584 -0.019 0.000 1.041 178 A CA 0.693 52.709 52.037 -0.035 0.000 0.753 178 A CB -0.108 18.867 19.000 -0.041 0.000 0.966 178 A HN 2.044 nan 8.150 nan 0.000 0.510 179 S N 0.175 115.865 115.700 -0.016 0.000 2.559 179 S HA 0.211 4.681 4.470 -0.001 0.000 0.226 179 S C 0.384 174.980 174.600 -0.008 0.000 1.030 179 S CA 0.470 58.666 58.200 -0.007 0.000 0.956 179 S CB 0.153 63.350 63.200 -0.005 0.000 0.900 179 S HN 0.686 nan 8.310 nan 0.000 0.510 180 T N 2.934 117.480 114.554 -0.013 0.000 2.770 180 T HA 0.742 5.091 4.350 -0.001 0.000 0.283 180 T C -0.136 174.555 174.700 -0.015 0.000 0.988 180 T CA -0.372 61.720 62.100 -0.013 0.000 0.957 180 T CB 1.463 70.321 68.868 -0.016 0.000 0.930 180 T HN 0.470 nan 8.240 nan 0.000 0.443 181 A N 2.610 125.422 122.820 -0.012 0.000 2.450 181 A HA 0.497 4.816 4.320 -0.001 0.000 0.255 181 A C 1.016 178.592 177.584 -0.014 0.000 1.096 181 A CA -0.192 51.839 52.037 -0.011 0.000 0.778 181 A CB -0.010 18.984 19.000 -0.010 0.000 1.031 181 A HN 0.853 nan 8.150 nan 0.000 0.494 182 T N 1.540 116.085 114.554 -0.015 0.000 3.087 182 T HA 0.250 4.600 4.350 -0.001 0.000 0.283 182 T C -0.721 173.960 174.700 -0.031 0.000 0.956 182 T CA 0.198 62.280 62.100 -0.031 0.000 0.894 182 T CB -0.055 68.781 68.868 -0.053 0.000 1.160 182 T HN 0.751 nan 8.240 nan 0.000 0.532 183 D N 0.836 121.242 120.400 0.009 0.000 2.602 183 D HA 0.502 5.141 4.640 -0.001 0.000 0.236 183 D C -0.986 175.365 176.300 0.085 0.000 1.209 183 D CA -0.654 53.379 54.000 0.054 0.000 0.831 183 D CB 2.057 42.932 40.800 0.126 0.000 1.478 183 D HN 0.107 nan 8.370 nan 0.000 0.438 184 E N 1.263 121.522 120.200 0.098 0.000 2.246 184 E HA 0.458 4.807 4.350 -0.001 0.000 0.266 184 E C -1.423 175.227 176.600 0.083 0.000 0.880 184 E CA -0.668 55.769 56.400 0.062 0.000 0.762 184 E CB 1.069 30.786 29.700 0.028 0.000 1.180 184 E HN 0.353 nan 8.360 nan 0.000 0.416 185 L N 4.242 125.485 121.223 0.034 0.000 2.282 185 L HA 0.514 4.854 4.340 -0.001 0.000 0.288 185 L C -0.785 176.084 176.870 -0.002 0.000 1.033 185 L CA -1.042 53.806 54.840 0.013 0.000 0.807 185 L CB 1.521 43.543 42.059 -0.062 0.000 1.209 185 L HN 0.363 nan 8.230 nan 0.000 0.423 186 V N 4.453 124.378 119.914 0.017 0.000 2.444 186 V HA 0.234 4.354 4.120 -0.001 0.000 0.294 186 V C 0.002 176.111 176.094 0.025 0.000 1.022 186 V CA -0.709 61.601 62.300 0.016 0.000 0.850 186 V CB 2.022 33.857 31.823 0.020 0.000 0.992 186 V HN 0.474 nan 8.190 nan 0.000 0.426 187 L N 5.172 126.415 121.223 0.034 0.000 2.540 187 L HA 0.544 4.884 4.340 -0.001 0.000 0.276 187 L C 1.214 178.113 176.870 0.049 0.000 1.212 187 L CA 2.135 57.008 54.840 0.056 0.000 0.893 187 L CB 0.249 42.368 42.059 0.101 0.000 1.138 187 L HN 1.008 nan 8.230 nan 0.000 0.491 188 G N 2.603 111.432 108.800 0.049 0.000 2.258 188 G HA2 -0.246 3.714 3.960 -0.001 0.000 0.233 188 G HA3 -0.246 3.714 3.960 -0.001 0.000 0.233 188 G C 0.755 175.673 174.900 0.030 0.000 1.006 188 G CA 0.431 45.555 45.100 0.040 0.000 0.620 188 G HN 0.620 nan 8.290 nan 0.000 0.511 189 E N 0.216 120.434 120.200 0.030 0.000 2.799 189 E HA 0.143 4.493 4.350 -0.001 0.000 0.298 189 E C 2.085 178.707 176.600 0.037 0.000 0.805 189 E CA 0.143 56.561 56.400 0.030 0.000 1.265 189 E CB -0.137 29.581 29.700 0.029 0.000 2.052 189 E HN 0.318 nan 8.360 nan 0.000 0.541 190 N N 1.097 119.826 118.700 0.048 0.000 2.416 190 N HA -0.053 4.687 4.740 -0.001 0.000 0.177 190 N C 0.430 175.964 175.510 0.040 0.000 1.036 190 N CA 0.302 53.391 53.050 0.066 0.000 0.901 190 N CB 0.019 38.573 38.487 0.112 0.000 0.976 190 N HN 0.075 nan 8.380 nan 0.000 0.444 191 L N 1.520 122.757 121.223 0.024 0.000 2.270 191 L HA 0.339 4.678 4.340 -0.001 0.000 0.286 191 L C 0.813 177.694 176.870 0.018 0.000 1.059 191 L CA -0.385 54.457 54.840 0.003 0.000 0.839 191 L CB 0.489 42.547 42.059 -0.002 0.000 1.221 191 L HN -0.029 nan 8.230 nan 0.000 0.431 192 L N 2.521 123.752 121.223 0.012 0.000 2.044 192 L HA 0.086 4.425 4.340 -0.001 0.000 0.205 192 L C 0.734 177.620 176.870 0.028 0.000 1.075 192 L CA 1.078 55.931 54.840 0.022 0.000 0.747 192 L CB -0.581 41.488 42.059 0.016 0.000 0.903 192 L HN 0.768 nan 8.230 nan 0.000 0.435 193 T N -2.352 112.214 114.554 0.020 0.000 2.916 193 T HA 0.610 4.959 4.350 -0.001 0.000 0.305 193 T C -1.124 173.593 174.700 0.029 0.000 1.119 193 T CA -0.621 61.494 62.100 0.025 0.000 1.008 193 T CB 2.636 71.514 68.868 0.018 0.000 1.129 193 T HN -0.080 nan 8.240 nan 0.000 0.480 194 L N 1.927 123.178 121.223 0.046 0.000 2.410 194 L HA 0.771 5.110 4.340 -0.001 0.000 0.270 194 L C -1.696 175.228 176.870 0.090 0.000 0.983 194 L CA -0.272 54.618 54.840 0.084 0.000 0.822 194 L CB 2.131 44.260 42.059 0.115 0.000 1.285 194 L HN 0.923 nan 8.230 nan 0.000 0.409 195 D N 4.008 124.477 120.400 0.115 0.000 2.454 195 D HA 0.233 4.872 4.640 -0.001 0.000 0.247 195 D C -1.689 174.694 176.300 0.139 0.000 1.129 195 D CA -0.150 53.901 54.000 0.086 0.000 0.877 195 D CB 0.592 41.418 40.800 0.043 0.000 1.082 195 D HN 0.218 nan 8.370 nan 0.000 0.537 196 F N 3.191 123.080 119.950 -0.101 0.000 2.404 196 F HA 0.530 5.056 4.527 -0.001 0.000 0.354 196 F C -0.562 175.072 175.800 -0.277 0.000 1.122 196 F CA -1.328 56.478 58.000 -0.324 0.000 1.080 196 F CB 1.311 40.140 39.000 -0.285 0.000 1.131 196 F HN 0.273 nan 8.300 nan 0.000 0.471 197 E N 4.367 124.331 120.200 -0.393 0.000 2.191 197 E HA 0.338 4.688 4.350 -0.001 0.000 0.263 197 E C -1.629 174.677 176.600 -0.489 0.000 0.881 197 E CA -0.386 55.765 56.400 -0.416 0.000 0.757 197 E CB 1.056 30.648 29.700 -0.180 0.000 1.147 197 E HN 0.656 nan 8.360 nan 0.000 0.414 198 E N 3.618 123.529 120.200 -0.482 0.000 2.149 198 E HA 0.246 4.595 4.350 -0.001 0.000 0.255 198 E C -1.384 175.209 176.600 -0.012 0.000 0.888 198 E CA -0.676 55.587 56.400 -0.228 0.000 0.742 198 E CB 1.144 30.701 29.700 -0.239 0.000 1.164 198 E HN 0.315 nan 8.360 nan 0.000 0.422 199 D N 2.549 122.957 120.400 0.013 0.000 2.481 199 D HA 0.189 4.829 4.640 -0.001 0.000 0.246 199 D C -0.708 175.612 176.300 0.032 0.000 1.109 199 D CA -0.701 53.328 54.000 0.047 0.000 0.845 199 D CB 0.578 41.355 40.800 -0.038 0.000 1.160 199 D HN 0.214 nan 8.370 nan 0.000 0.534 200 F N 2.211 122.102 119.950 -0.098 0.000 2.641 200 F HA 0.313 4.840 4.527 -0.001 0.000 0.302 200 F C 2.070 177.784 175.800 -0.144 0.000 1.098 200 F CA -0.263 57.673 58.000 -0.105 0.000 1.318 200 F CB 0.171 39.106 39.000 -0.108 0.000 1.035 200 F HN 0.288 nan 8.300 nan 0.000 0.551 201 R N 0.130 120.631 120.500 0.002 0.000 2.105 201 R HA -0.119 4.220 4.340 -0.001 0.000 0.239 201 R C 0.519 176.741 176.300 -0.130 0.000 1.135 201 R CA 1.478 57.542 56.100 -0.060 0.000 0.967 201 R CB -0.140 30.140 30.300 -0.033 0.000 0.861 201 R HN 0.167 nan 8.270 nan 0.000 0.442 202 D N 0.032 120.378 120.400 -0.090 0.000 2.463 202 D HA 0.070 4.709 4.640 -0.001 0.000 0.224 202 D C -0.160 176.160 176.300 0.032 0.000 1.174 202 D CA 0.126 54.129 54.000 0.006 0.000 0.829 202 D CB 0.475 41.331 40.800 0.095 0.000 0.993 202 D HN -0.039 nan 8.370 nan 0.000 0.497 203 R N 0.477 120.853 120.500 -0.207 0.000 2.407 203 R HA 0.493 4.832 4.340 -0.001 0.000 0.303 203 R C -0.418 175.668 176.300 -0.356 0.000 0.981 203 R CA -0.407 55.637 56.100 -0.094 0.000 0.905 203 R CB 0.960 31.113 30.300 -0.245 0.000 1.099 203 R HN -0.128 nan 8.270 nan 0.000 0.459 204 F N -0.777 119.130 119.950 -0.071 0.000 2.561 204 F HA 0.164 4.691 4.527 -0.001 0.000 0.321 204 F C 1.698 177.304 175.800 -0.323 0.000 1.065 204 F CA -0.653 57.127 58.000 -0.366 0.000 0.934 204 F CB 1.794 40.301 39.000 -0.822 0.000 1.215 204 F HN 0.525 nan 8.300 nan 0.000 0.471 205 S N -0.036 115.607 115.700 -0.095 0.000 2.402 205 S HA -0.045 4.424 4.470 -0.001 0.000 0.229 205 S C 0.076 174.657 174.600 -0.033 0.000 1.021 205 S CA 0.928 59.113 58.200 -0.025 0.000 0.974 205 S CB -0.627 62.570 63.200 -0.005 0.000 0.800 205 S HN 0.737 nan 8.310 nan 0.000 0.484 206 E N -0.866 119.230 120.200 -0.173 0.000 2.335 206 E HA 0.486 4.836 4.350 -0.001 0.000 0.280 206 E C -2.050 174.372 176.600 -0.297 0.000 0.918 206 E CA -1.096 55.240 56.400 -0.106 0.000 0.765 206 E CB 0.740 30.444 29.700 0.006 0.000 1.218 206 E HN 0.299 nan 8.360 nan 0.000 0.425 207 Y N 1.039 121.340 120.300 0.002 0.000 2.335 207 Y HA 0.449 4.998 4.550 -0.001 0.000 0.338 207 Y C -0.242 175.634 175.900 -0.040 0.000 0.977 207 Y CA -0.688 57.378 58.100 -0.056 0.000 1.114 207 Y CB 2.588 41.010 38.460 -0.064 0.000 1.182 207 Y HN 0.448 nan 8.280 nan 0.000 0.463 208 T N 3.715 118.306 114.554 0.062 0.000 2.809 208 T HA 0.449 4.799 4.350 -0.001 0.000 0.284 208 T C -0.749 173.965 174.700 0.023 0.000 0.992 208 T CA -0.797 61.328 62.100 0.042 0.000 0.957 208 T CB 0.747 69.629 68.868 0.023 0.000 0.942 208 T HN 0.436 nan 8.240 nan 0.000 0.439 209 V N 2.194 122.122 119.914 0.024 0.000 2.348 209 V HA 0.630 4.749 4.120 -0.001 0.000 0.270 209 V C 0.435 176.534 176.094 0.008 0.000 1.037 209 V CA -1.024 61.282 62.300 0.010 0.000 0.872 209 V CB 0.370 32.198 31.823 0.007 0.000 1.002 209 V HN 1.005 nan 8.190 nan 0.000 0.464 231 R N 2.641 123.146 120.500 0.009 0.000 2.784 231 R HA 0.439 4.779 4.340 -0.001 0.000 0.266 231 R C 0.377 176.683 176.300 0.011 0.000 1.044 231 R CA 0.033 56.139 56.100 0.010 0.000 1.151 231 R CB 0.221 30.527 30.300 0.010 0.000 1.037 231 R HN 0.789 nan 8.270 nan 0.000 0.478 232 K N -1.375 119.032 120.400 0.013 0.000 2.615 232 K HA 0.664 4.984 4.320 -0.001 0.000 0.291 232 K C -0.970 175.641 176.600 0.018 0.000 1.017 232 K CA -1.049 55.248 56.287 0.015 0.000 0.882 232 K CB 1.803 34.313 32.500 0.017 0.000 1.522 232 K HN 0.676 nan 8.250 nan 0.000 0.412 233 G N 0.242 109.055 108.800 0.021 0.000 2.616 233 G HA2 0.566 4.525 3.960 -0.001 0.000 0.294 233 G HA3 0.566 4.525 3.960 -0.001 0.000 0.294 233 G C -1.356 173.564 174.900 0.035 0.000 1.489 233 G CA -0.204 44.911 45.100 0.025 0.000 0.836 233 G HN 0.934 nan 8.290 nan 0.000 0.527 234 T N -2.125 112.454 114.554 0.043 0.000 2.841 234 T HA 0.938 5.287 4.350 -0.001 0.000 0.296 234 T C -0.562 174.182 174.700 0.074 0.000 1.166 234 T CA -0.201 61.937 62.100 0.065 0.000 1.007 234 T CB 1.983 70.892 68.868 0.068 0.000 1.253 234 T HN 2.225 nan 8.240 nan 0.000 0.511 235 A N 1.322 124.213 122.820 0.118 0.000 2.455 235 A HA 0.856 5.176 4.320 -0.001 0.000 0.300 235 A C 0.105 177.814 177.584 0.209 0.000 1.040 235 A CA -0.576 51.536 52.037 0.126 0.000 0.697 235 A CB 1.433 20.481 19.000 0.080 0.000 1.265 235 A HN 1.488 nan 8.150 nan 0.000 0.407 236 T N -1.366 113.285 114.554 0.163 0.000 2.949 236 T HA 0.741 5.091 4.350 -0.001 0.000 0.287 236 T C -1.095 173.717 174.700 0.187 0.000 1.034 236 T CA -0.518 61.684 62.100 0.169 0.000 1.018 236 T CB 1.939 70.874 68.868 0.111 0.000 1.135 236 T HN 0.481 nan 8.240 nan 0.000 0.532 237 D N 0.264 120.771 120.400 0.178 0.000 2.358 237 D HA 0.233 4.873 4.640 -0.001 0.000 0.253 237 D C 1.332 177.713 176.300 0.136 0.000 1.288 237 D CA -0.364 53.740 54.000 0.174 0.000 0.950 237 D CB 1.496 42.447 40.800 0.251 0.000 1.197 237 D HN 0.592 nan 8.370 nan 0.000 0.550 238 S N 2.289 118.057 115.700 0.113 0.000 2.420 238 S HA -0.205 4.264 4.470 -0.001 0.000 0.237 238 S C 1.140 175.808 174.600 0.114 0.000 1.023 238 S CA 0.970 59.230 58.200 0.099 0.000 0.991 238 S CB 0.065 63.315 63.200 0.083 0.000 0.792 238 S HN 0.359 nan 8.310 nan 0.000 0.488 239 D N 1.167 121.659 120.400 0.153 0.000 2.264 239 D HA 0.054 4.693 4.640 -0.001 0.000 0.208 239 D C 0.175 176.624 176.300 0.248 0.000 0.966 239 D CA 0.484 54.613 54.000 0.216 0.000 0.864 239 D CB -0.184 40.801 40.800 0.308 0.000 0.933 239 D HN 0.325 nan 8.370 nan 0.000 0.499 240 V N 1.723 121.763 119.914 0.210 0.000 2.339 240 V HA 0.027 4.146 4.120 -0.001 0.000 0.261 240 V C 1.500 177.639 176.094 0.075 0.000 1.058 240 V CA 0.055 62.452 62.300 0.163 0.000 0.897 240 V CB 0.980 32.879 31.823 0.127 0.000 1.052 240 V HN 0.010 nan 8.190 nan 0.000 0.480 241 T N 4.107 118.680 114.554 0.031 0.000 2.803 241 T HA -0.120 4.229 4.350 -0.001 0.000 0.269 241 T C 1.042 175.757 174.700 0.026 0.000 1.052 241 T CA 1.433 63.542 62.100 0.015 0.000 1.136 241 T CB -0.096 68.758 68.868 -0.022 0.000 0.864 241 T HN 0.775 nan 8.240 nan 0.000 0.467 242 R N -0.221 120.291 120.500 0.020 0.000 2.782 242 R HA 0.314 4.653 4.340 -0.001 0.000 0.258 242 R C -0.717 175.631 176.300 0.081 0.000 1.055 242 R CA -0.822 55.305 56.100 0.045 0.000 1.065 242 R CB 0.379 30.689 30.300 0.018 0.000 1.172 242 R HN 0.122 nan 8.270 nan 0.000 0.510 243 Y N 1.757 122.051 120.300 -0.010 0.000 2.637 243 Y HA 0.198 4.748 4.550 -0.001 0.000 0.350 243 Y C -0.784 175.114 175.900 -0.003 0.000 1.069 243 Y CA 0.042 58.140 58.100 -0.003 0.000 1.397 243 Y CB 0.362 38.822 38.460 -0.000 0.000 1.163 243 Y HN 0.507 nan 8.280 nan 0.000 0.527 244 R N 8.169 128.419 120.500 -0.416 0.000 2.721 244 R HA 0.278 4.618 4.340 -0.001 0.000 0.272 244 R C -2.947 173.190 176.300 -0.271 0.000 1.721 244 R CA -1.722 54.160 56.100 -0.363 0.000 1.325 244 R CB 1.399 31.545 30.300 -0.257 0.000 1.271 244 R HN 0.455 nan 8.270 nan 0.000 0.556 245 P HA 0.275 nan 4.420 nan 0.000 0.287 245 P C -1.050 176.129 177.300 -0.202 0.000 1.270 245 P CA -0.690 62.239 63.100 -0.286 0.000 0.844 245 P CB 1.793 33.304 31.700 -0.314 0.000 1.068 246 M N 3.391 122.766 119.600 -0.375 0.000 2.204 246 M HA 0.472 4.952 4.480 -0.001 0.000 0.293 246 M C -1.814 174.329 176.300 -0.262 0.000 0.994 246 M CA -0.755 54.228 55.300 -0.528 0.000 0.925 246 M CB 1.330 33.253 32.600 -1.128 0.000 1.577 246 M HN 0.169 nan 8.290 nan 0.000 0.439 247 I N 5.787 126.252 120.570 -0.174 0.000 2.377 247 I HA 0.437 4.606 4.170 -0.001 0.000 0.293 247 I C -0.829 175.243 176.117 -0.075 0.000 0.987 247 I CA -0.748 60.500 61.300 -0.087 0.000 1.185 247 I CB 1.858 39.827 38.000 -0.052 0.000 1.341 247 I HN 0.710 nan 8.210 nan 0.000 0.455 248 I N 7.084 127.629 120.570 -0.042 0.000 2.354 248 I HA 0.356 4.525 4.170 -0.001 0.000 0.286 248 I C -0.100 176.005 176.117 -0.019 0.000 1.007 248 I CA -0.506 60.775 61.300 -0.033 0.000 1.167 248 I CB 1.360 39.347 38.000 -0.022 0.000 1.320 248 I HN 0.362 nan 8.210 nan 0.000 0.458 249 I N 6.017 126.576 120.570 -0.019 0.000 2.452 249 I HA 0.336 4.506 4.170 -0.001 0.000 0.287 249 I C 0.652 176.765 176.117 -0.007 0.000 1.079 249 I CA 0.296 61.590 61.300 -0.011 0.000 1.387 249 I CB 0.748 38.742 38.000 -0.010 0.000 1.404 249 I HN 0.655 nan 8.210 nan 0.000 0.522 250 A N 4.936 127.754 122.820 -0.003 0.000 2.387 250 A HA 0.446 4.766 4.320 -0.001 0.000 0.298 250 A C -0.767 176.819 177.584 0.002 0.000 1.165 250 A CA -0.716 51.321 52.037 -0.000 0.000 0.814 250 A CB 1.122 20.123 19.000 0.001 0.000 1.357 250 A HN 0.670 nan 8.150 nan 0.000 0.443 251 D N 0.013 120.416 120.400 0.004 0.000 2.472 251 D HA 0.187 4.827 4.640 -0.001 0.000 0.237 251 D C 1.179 177.483 176.300 0.006 0.000 1.141 251 D CA 0.942 54.945 54.000 0.006 0.000 0.875 251 D CB 0.786 41.590 40.800 0.007 0.000 1.192 251 D HN 0.279 nan 8.370 nan 0.000 0.450 252 S N 2.354 118.058 115.700 0.006 0.000 2.370 252 S HA -0.118 4.352 4.470 -0.001 0.000 0.226 252 S C 0.851 175.455 174.600 0.008 0.000 1.033 252 S CA 0.950 59.155 58.200 0.007 0.000 1.011 252 S CB -0.057 63.147 63.200 0.006 0.000 0.852 252 S HN 0.473 nan 8.310 nan 0.000 0.457 253 K N 1.842 122.247 120.400 0.009 0.000 2.502 253 K HA 0.343 4.663 4.320 -0.001 0.000 0.244 253 K C -0.689 175.918 176.600 0.012 0.000 1.249 253 K CA 0.238 56.531 56.287 0.010 0.000 1.193 253 K CB -0.588 31.918 32.500 0.011 0.000 1.674 253 K HN 0.392 nan 8.250 nan 0.000 0.302 254 I N 1.165 121.742 120.570 0.011 0.000 2.436 254 I HA 0.093 4.263 4.170 -0.001 0.000 0.289 254 I C 0.369 176.493 176.117 0.012 0.000 1.010 254 I CA -0.668 60.640 61.300 0.012 0.000 1.098 254 I CB 2.032 40.039 38.000 0.011 0.000 1.266 254 I HN 0.109 nan 8.210 nan 0.000 0.434 255 T N 4.276 118.838 114.554 0.014 0.000 2.908 255 T HA -0.022 4.328 4.350 -0.001 0.000 0.325 255 T C 1.335 176.042 174.700 0.012 0.000 1.092 255 T CA 0.158 62.266 62.100 0.013 0.000 1.125 255 T CB 1.031 69.907 68.868 0.014 0.000 1.016 255 T HN 0.787 nan 8.240 nan 0.000 0.550 256 A N 1.956 124.783 122.820 0.011 0.000 2.125 256 A HA -0.066 4.253 4.320 -0.001 0.000 0.219 256 A C 2.259 179.850 177.584 0.011 0.000 1.156 256 A CA 0.993 53.037 52.037 0.012 0.000 0.671 256 A CB -0.228 18.779 19.000 0.012 0.000 0.794 256 A HN 0.572 nan 8.150 nan 0.000 0.459 257 K N 0.142 120.548 120.400 0.010 0.000 2.044 257 K HA -0.038 4.282 4.320 -0.001 0.000 0.204 257 K C 1.149 177.755 176.600 0.009 0.000 1.045 257 K CA 1.159 57.452 56.287 0.009 0.000 0.951 257 K CB -0.511 31.994 32.500 0.008 0.000 0.738 257 K HN 0.386 nan 8.250 nan 0.000 0.443 258 D N 0.963 121.370 120.400 0.011 0.000 2.309 258 D HA -0.083 4.556 4.640 -0.001 0.000 0.212 258 D C 1.551 177.855 176.300 0.008 0.000 0.968 258 D CA 0.692 54.699 54.000 0.012 0.000 0.882 258 D CB 0.217 41.026 40.800 0.016 0.000 0.918 258 D HN 0.155 nan 8.370 nan 0.000 0.503 259 A N 0.673 123.499 122.820 0.009 0.000 1.855 259 A HA -0.155 4.165 4.320 -0.001 0.000 0.213 259 A C 2.148 179.737 177.584 0.008 0.000 1.195 259 A CA 1.124 53.167 52.037 0.009 0.000 0.610 259 A CB -0.610 18.397 19.000 0.012 0.000 0.837 259 A HN 0.147 nan 8.150 nan 0.000 0.444 260 Q N -0.430 119.377 119.800 0.011 0.000 2.135 260 Q HA -0.151 4.188 4.340 -0.001 0.000 0.204 260 Q C 2.106 178.107 176.000 0.001 0.000 0.981 260 Q CA 1.643 57.453 55.803 0.011 0.000 0.856 260 Q CB -0.321 28.424 28.738 0.013 0.000 0.902 260 Q HN 0.617 nan 8.270 nan 0.000 0.425 261 A N 0.733 123.552 122.820 -0.002 0.000 1.873 261 A HA -0.209 4.111 4.320 -0.001 0.000 0.215 261 A C 2.041 179.611 177.584 -0.024 0.000 1.186 261 A CA 1.577 53.608 52.037 -0.010 0.000 0.616 261 A CB -0.580 18.418 19.000 -0.003 0.000 0.823 261 A HN 0.357 nan 8.150 nan 0.000 0.442 262 R N 0.162 120.650 120.500 -0.020 0.000 2.073 262 R HA -0.059 4.280 4.340 -0.001 0.000 0.234 262 R C 2.175 178.441 176.300 -0.056 0.000 1.134 262 R CA 2.026 58.107 56.100 -0.033 0.000 0.952 262 R CB -0.824 29.465 30.300 -0.019 0.000 0.850 262 R HN 0.382 nan 8.270 nan 0.000 0.433 263 A N 0.699 123.498 122.820 -0.035 0.000 1.892 263 A HA -0.177 4.143 4.320 -0.001 0.000 0.218 263 A C 2.095 179.611 177.584 -0.114 0.000 1.188 263 A CA 1.741 53.758 52.037 -0.033 0.000 0.631 263 A CB -0.871 18.147 19.000 0.030 0.000 0.822 263 A HN 0.409 nan 8.150 nan 0.000 0.447 264 L N -0.267 120.907 121.223 -0.080 0.000 2.093 264 L HA -0.096 4.244 4.340 -0.001 0.000 0.208 264 L C 2.417 179.195 176.870 -0.153 0.000 1.085 264 L CA 2.212 56.991 54.840 -0.102 0.000 0.755 264 L CB -0.638 41.391 42.059 -0.049 0.000 0.904 264 L HN 0.452 nan 8.230 nan 0.000 0.435 265 R N -0.465 119.959 120.500 -0.128 0.000 2.083 265 R HA -0.241 4.099 4.340 -0.001 0.000 0.237 265 R C 2.208 178.385 176.300 -0.206 0.000 1.137 265 R CA 1.821 57.841 56.100 -0.132 0.000 0.951 265 R CB -0.242 30.003 30.300 -0.091 0.000 0.851 265 R HN 0.405 nan 8.270 nan 0.000 0.434 266 E N 0.619 120.659 120.200 -0.266 0.000 2.058 266 E HA -0.230 4.120 4.350 -0.001 0.000 0.194 266 E C 1.936 178.161 176.600 -0.625 0.000 0.997 266 E CA 1.468 57.635 56.400 -0.388 0.000 0.801 266 E CB -0.201 29.257 29.700 -0.403 0.000 0.746 266 E HN 0.272 nan 8.360 nan 0.000 0.450 267 Q N 0.333 119.655 119.800 -0.796 0.000 2.084 267 Q HA -0.166 4.174 4.340 -0.001 0.000 0.202 267 Q C 2.179 177.989 176.000 -0.318 0.000 0.978 267 Q CA 1.579 56.952 55.803 -0.718 0.000 0.844 267 Q CB -0.082 28.415 28.738 -0.401 0.000 0.898 267 Q HN 0.255 nan 8.270 nan 0.000 0.426 268 R N -0.286 120.062 120.500 -0.253 0.000 2.092 268 R HA -0.039 4.301 4.340 -0.001 0.000 0.231 268 R C 2.548 178.703 176.300 -0.243 0.000 1.119 268 R CA 1.033 57.011 56.100 -0.203 0.000 0.970 268 R CB -0.263 29.934 30.300 -0.171 0.000 0.864 268 R HN 0.170 nan 8.270 nan 0.000 0.440 269 R N 0.749 121.108 120.500 -0.235 0.000 2.096 269 R HA -0.090 4.250 4.340 -0.001 0.000 0.235 269 R C 1.994 178.187 176.300 -0.179 0.000 1.127 269 R CA 1.257 57.229 56.100 -0.214 0.000 0.968 269 R CB 0.109 30.313 30.300 -0.160 0.000 0.861 269 R HN 0.091 nan 8.270 nan 0.000 0.440 270 R N 0.441 120.848 120.500 -0.154 0.000 2.090 270 R HA -0.105 4.234 4.340 -0.001 0.000 0.228 270 R C 2.262 178.482 176.300 -0.133 0.000 1.110 270 R CA 0.641 56.687 56.100 -0.090 0.000 0.973 270 R CB -0.925 29.384 30.300 0.016 0.000 0.869 270 R HN 0.229 nan 8.270 nan 0.000 0.440 271 L N 1.335 122.467 121.223 -0.152 0.000 2.012 271 L HA -0.072 4.267 4.340 -0.001 0.000 0.210 271 L C 2.292 179.078 176.870 -0.141 0.000 1.073 271 L CA 2.093 56.844 54.840 -0.147 0.000 0.748 271 L CB -0.923 41.068 42.059 -0.113 0.000 0.891 271 L HN 0.161 nan 8.230 nan 0.000 0.431 272 A N -0.670 122.025 122.820 -0.208 0.000 1.917 272 A HA -0.211 4.109 4.320 -0.001 0.000 0.219 272 A C 2.140 179.670 177.584 -0.090 0.000 1.182 272 A CA 1.984 53.878 52.037 -0.238 0.000 0.633 272 A CB -0.514 18.151 19.000 -0.557 0.000 0.819 272 A HN 0.463 nan 8.150 nan 0.000 0.448 273 K N -0.277 120.063 120.400 -0.098 0.000 2.400 273 K HA 0.061 4.381 4.320 -0.001 0.000 0.194 273 K C 2.094 178.653 176.600 -0.068 0.000 1.033 273 K CA 1.017 57.272 56.287 -0.054 0.000 1.021 273 K CB -0.181 32.287 32.500 -0.052 0.000 0.808 273 K HN 0.510 nan 8.250 nan 0.000 0.505 274 S N 0.486 116.116 115.700 -0.116 0.000 2.371 274 S HA 0.045 4.515 4.470 -0.001 0.000 0.221 274 S C 0.787 175.313 174.600 -0.123 0.000 1.036 274 S CA 0.221 58.312 58.200 -0.182 0.000 0.965 274 S CB 0.249 63.224 63.200 -0.375 0.000 0.845 274 S HN 0.025 nan 8.310 nan 0.000 0.475 275 I N 3.885 124.426 120.570 -0.048 0.000 2.337 275 I HA 0.352 4.522 4.170 -0.001 0.000 0.285 275 I C -0.086 176.106 176.117 0.126 0.000 1.041 275 I CA -0.020 61.319 61.300 0.065 0.000 1.199 275 I CB -0.059 38.042 38.000 0.169 0.000 1.370 275 I HN 0.365 nan 8.210 nan 0.000 0.470 276 T N 2.594 117.173 114.554 0.043 0.000 2.906 276 T HA 0.770 5.120 4.350 -0.001 0.000 0.295 276 T C -0.863 173.842 174.700 0.009 0.000 1.061 276 T CA -0.609 61.558 62.100 0.111 0.000 1.000 276 T CB 2.026 70.946 68.868 0.087 0.000 1.103 276 T HN 0.051 nan 8.240 nan 0.000 0.486 277 F N 0.675 120.725 119.950 0.168 0.000 2.529 277 F HA 0.591 5.118 4.527 -0.001 0.000 0.320 277 F C 0.108 175.940 175.800 0.053 0.000 1.118 277 F CA -0.916 57.160 58.000 0.126 0.000 0.915 277 F CB 2.223 41.230 39.000 0.013 0.000 1.161 277 F HN 0.449 nan 8.300 nan 0.000 0.445 278 E N 2.389 122.709 120.200 0.201 0.000 2.145 278 E HA 0.650 5.000 4.350 -0.001 0.000 0.262 278 E C -0.971 175.673 176.600 0.074 0.000 0.883 278 E CA -0.539 55.920 56.400 0.098 0.000 0.748 278 E CB 1.989 31.725 29.700 0.060 0.000 1.140 278 E HN 0.632 nan 8.360 nan 0.000 0.417 279 A N 2.981 125.810 122.820 0.015 0.000 2.350 279 A HA 0.506 4.826 4.320 -0.001 0.000 0.324 279 A C -0.325 177.219 177.584 -0.067 0.000 1.118 279 A CA -0.714 51.306 52.037 -0.029 0.000 0.783 279 A CB 1.033 19.981 19.000 -0.085 0.000 1.236 279 A HN 0.520 nan 8.150 nan 0.000 0.457 280 E N 2.062 122.236 120.200 -0.044 0.000 2.055 280 E HA 0.493 4.842 4.350 -0.001 0.000 0.274 280 E C -1.199 175.368 176.600 -0.055 0.000 0.949 280 E CA -0.364 56.012 56.400 -0.039 0.000 0.775 280 E CB 0.436 30.132 29.700 -0.005 0.000 1.097 280 E HN 0.477 nan 8.360 nan 0.000 0.404 281 I N 3.563 124.078 120.570 -0.092 0.000 2.499 281 I HA 0.172 4.342 4.170 -0.001 0.000 0.296 281 I C -0.006 176.118 176.117 0.012 0.000 0.992 281 I CA -0.484 60.768 61.300 -0.080 0.000 1.297 281 I CB 1.543 39.400 38.000 -0.238 0.000 1.410 281 I HN 0.541 nan 8.210 nan 0.000 0.507 282 D N 3.519 123.944 120.400 0.042 0.000 2.264 282 D HA 0.545 5.185 4.640 -0.001 0.000 0.250 282 D C 0.351 176.694 176.300 0.072 0.000 1.113 282 D CA 1.050 55.075 54.000 0.041 0.000 0.871 282 D CB 0.785 41.603 40.800 0.029 0.000 1.167 282 D HN 0.828 nan 8.370 nan 0.000 0.447 283 G N 2.594 111.402 108.800 0.014 0.000 2.741 283 G HA2 -0.263 3.697 3.960 -0.001 0.000 0.222 283 G HA3 -0.263 3.697 3.960 -0.001 0.000 0.222 283 G C 0.073 175.104 174.900 0.218 0.000 1.364 283 G CA -0.060 45.026 45.100 -0.025 0.000 0.866 283 G HN 0.488 nan 8.290 nan 0.000 0.555 284 W N 0.169 121.555 121.300 0.145 0.000 2.975 284 W HA 0.332 4.991 4.660 -0.001 0.000 0.316 284 W C 1.572 178.239 176.519 0.247 0.000 1.131 284 W CA 0.760 58.224 57.345 0.198 0.000 1.624 284 W CB -0.659 28.867 29.460 0.109 0.000 1.038 284 W HN 0.982 nan 8.180 nan 0.000 0.571 285 T N -0.874 113.887 114.554 0.346 0.000 2.925 285 T HA 0.689 5.038 4.350 -0.001 0.000 0.285 285 T C 0.343 175.008 174.700 -0.057 0.000 1.021 285 T CA -0.636 61.516 62.100 0.087 0.000 1.042 285 T CB 2.324 71.218 68.868 0.044 0.000 1.037 285 T HN -0.180 nan 8.240 nan 0.000 0.481 286 R N 0.577 120.801 120.500 -0.461 0.000 2.668 286 R HA 0.313 4.652 4.340 -0.001 0.000 0.268 286 R C 2.024 178.207 176.300 -0.194 0.000 1.232 286 R CA -0.740 55.016 56.100 -0.574 0.000 1.166 286 R CB 0.440 30.191 30.300 -0.916 0.000 1.179 286 R HN 0.859 nan 8.270 nan 0.000 0.606 287 K N 0.493 120.810 120.400 -0.137 0.000 2.057 287 K HA -0.143 4.176 4.320 -0.001 0.000 0.206 287 K C 0.788 177.342 176.600 -0.077 0.000 1.050 287 K CA 1.930 58.180 56.287 -0.061 0.000 0.935 287 K CB -0.211 32.270 32.500 -0.032 0.000 0.715 287 K HN 0.599 nan 8.250 nan 0.000 0.439 288 D N 0.038 120.369 120.400 -0.116 0.000 2.371 288 D HA 0.036 4.675 4.640 -0.001 0.000 0.234 288 D C 1.193 177.438 176.300 -0.091 0.000 1.049 288 D CA 0.760 54.703 54.000 -0.096 0.000 0.907 288 D CB 0.195 40.932 40.800 -0.106 0.000 0.891 288 D HN 0.543 nan 8.370 nan 0.000 0.531 289 G N -0.523 108.220 108.800 -0.096 0.000 2.253 289 G HA2 -0.335 3.625 3.960 -0.001 0.000 0.251 289 G HA3 -0.335 3.625 3.960 -0.001 0.000 0.251 289 G C 0.253 175.103 174.900 -0.084 0.000 0.998 289 G CA 0.167 45.226 45.100 -0.069 0.000 0.621 289 G HN 0.502 nan 8.290 nan 0.000 0.524 290 Q N 0.129 119.848 119.800 -0.135 0.000 2.394 290 Q HA 0.586 4.926 4.340 -0.001 0.000 0.248 290 Q C 0.706 176.600 176.000 -0.176 0.000 0.992 290 Q CA -0.295 55.424 55.803 -0.139 0.000 0.888 290 Q CB 0.950 29.590 28.738 -0.163 0.000 1.257 290 Q HN 0.460 nan 8.270 nan 0.000 0.462 291 L N 1.085 122.250 121.223 -0.097 0.000 2.439 291 L HA 0.093 4.432 4.340 -0.001 0.000 0.269 291 L C -0.181 176.626 176.870 -0.105 0.000 1.179 291 L CA -0.238 54.578 54.840 -0.041 0.000 0.828 291 L CB 0.287 42.353 42.059 0.012 0.000 1.106 291 L HN 0.576 nan 8.230 nan 0.000 0.467 292 W N 3.794 125.103 121.300 0.016 0.000 2.193 292 W HA 0.198 4.858 4.660 -0.000 0.000 0.338 292 W C 0.267 176.765 176.519 -0.036 0.000 1.310 292 W CA 0.107 57.449 57.345 -0.006 0.000 1.243 292 W CB 0.367 29.833 29.460 0.009 0.000 1.165 292 W HN 0.222 nan 8.180 nan 0.000 0.566 293 M N 4.400 124.140 119.600 0.234 0.000 2.569 293 M HA 0.296 4.775 4.480 -0.001 0.000 0.279 293 M C -2.406 173.956 176.300 0.104 0.000 1.253 293 M CA -1.897 53.466 55.300 0.105 0.000 0.867 293 M CB 2.027 34.638 32.600 0.018 0.000 1.727 293 M HN 0.085 nan 8.290 nan 0.000 0.467 294 P HA 0.141 nan 4.420 nan 0.000 0.276 294 P C -0.404 176.867 177.300 -0.048 0.000 1.261 294 P CA 0.126 63.216 63.100 -0.017 0.000 0.800 294 P CB 0.690 32.361 31.700 -0.049 0.000 1.066 295 N N -1.185 117.451 118.700 -0.107 0.000 2.780 295 N HA -0.123 4.616 4.740 -0.001 0.000 0.247 295 N C -1.363 174.109 175.510 -0.065 0.000 1.076 295 N CA -0.100 52.880 53.050 -0.117 0.000 0.688 295 N CB -0.996 37.431 38.487 -0.102 0.000 0.957 295 N HN 0.347 nan 8.380 nan 0.000 0.551 296 L N 1.554 122.756 121.223 -0.036 0.000 2.385 296 L HA 0.511 4.851 4.340 -0.001 0.000 0.273 296 L C -0.334 176.537 176.870 0.002 0.000 0.990 296 L CA -0.865 53.977 54.840 0.003 0.000 0.821 296 L CB 1.729 43.836 42.059 0.079 0.000 1.279 296 L HN 0.046 nan 8.230 nan 0.000 0.412 297 L N 4.739 125.958 121.223 -0.007 0.000 2.292 297 L HA 0.666 5.005 4.340 -0.001 0.000 0.284 297 L C -0.204 176.671 176.870 0.009 0.000 1.065 297 L CA 0.101 54.935 54.840 -0.010 0.000 0.806 297 L CB 1.563 43.614 42.059 -0.014 0.000 1.175 297 L HN 0.424 nan 8.230 nan 0.000 0.431 298 V N 1.678 121.592 119.914 -0.001 0.000 3.165 298 V HA 0.929 5.049 4.120 -0.001 0.000 0.309 298 V C -0.658 175.407 176.094 -0.050 0.000 1.267 298 V CA 0.047 62.352 62.300 0.009 0.000 1.067 298 V CB 2.228 34.095 31.823 0.075 0.000 1.082 298 V HN 0.911 nan 8.190 nan 0.000 0.451 299 T N -0.189 114.334 114.554 -0.052 0.000 2.906 299 T HA 0.808 5.157 4.350 -0.001 0.000 0.295 299 T C -0.793 173.833 174.700 -0.123 0.000 1.061 299 T CA -0.607 61.433 62.100 -0.099 0.000 1.000 299 T CB 1.632 70.464 68.868 -0.061 0.000 1.103 299 T HN 0.848 nan 8.240 nan 0.000 0.486 300 I N 1.405 121.861 120.570 -0.190 0.000 2.569 300 I HA 0.497 4.666 4.170 -0.001 0.000 0.296 300 I C -1.156 174.888 176.117 -0.121 0.000 1.028 300 I CA -0.711 60.474 61.300 -0.192 0.000 1.082 300 I CB 2.129 39.910 38.000 -0.366 0.000 1.264 300 I HN 0.736 nan 8.210 nan 0.000 0.429 301 D N 5.143 125.506 120.400 -0.063 0.000 2.473 301 D HA 0.565 5.205 4.640 -0.001 0.000 0.253 301 D C -0.535 175.771 176.300 0.010 0.000 1.233 301 D CA -0.256 53.729 54.000 -0.025 0.000 0.908 301 D CB 1.670 42.461 40.800 -0.014 0.000 1.170 301 D HN 0.579 nan 8.370 nan 0.000 0.558 302 A N 2.890 125.733 122.820 0.038 0.000 2.812 302 A HA 0.309 4.629 4.320 -0.001 0.000 0.294 302 A C 1.530 179.173 177.584 0.098 0.000 1.014 302 A CA -0.363 51.737 52.037 0.104 0.000 1.024 302 A CB 0.037 19.138 19.000 0.168 0.000 1.162 302 A HN 0.410 nan 8.150 nan 0.000 0.511 303 S N 0.616 116.337 115.700 0.036 0.000 2.392 303 S HA -0.251 4.218 4.470 -0.001 0.000 0.232 303 S C 2.012 176.592 174.600 -0.033 0.000 1.041 303 S CA 2.004 60.211 58.200 0.012 0.000 1.026 303 S CB -0.196 63.000 63.200 -0.007 0.000 0.845 303 S HN 0.789 nan 8.310 nan 0.000 0.465 304 K N 0.038 120.375 120.400 -0.106 0.000 2.286 304 K HA -0.155 4.164 4.320 -0.001 0.000 0.203 304 K C 0.173 176.473 176.600 -0.499 0.000 1.045 304 K CA 1.337 57.431 56.287 -0.320 0.000 0.935 304 K CB -0.101 32.141 32.500 -0.431 0.000 0.737 304 K HN 0.513 nan 8.250 nan 0.000 0.460 305 Y N -0.816 119.508 120.300 0.040 0.000 2.713 305 Y HA 0.360 4.910 4.550 -0.001 0.000 0.269 305 Y C 0.381 176.319 175.900 0.062 0.000 1.106 305 Y CA -0.065 58.066 58.100 0.052 0.000 1.174 305 Y CB 1.051 39.550 38.460 0.065 0.000 1.186 305 Y HN 0.152 nan 8.280 nan 0.000 0.555 306 A N 0.353 123.249 122.820 0.127 0.000 2.816 306 A HA -0.271 4.048 4.320 -0.001 0.000 0.270 306 A C -0.040 177.618 177.584 0.122 0.000 1.413 306 A CA 0.977 53.077 52.037 0.104 0.000 0.866 306 A CB -2.365 16.698 19.000 0.104 0.000 1.032 306 A HN 0.508 nan 8.150 nan 0.000 0.642 307 I N -0.220 120.433 120.570 0.139 0.000 2.328 307 I HA 0.469 4.639 4.170 -0.001 0.000 0.287 307 I C -0.006 176.143 176.117 0.052 0.000 1.012 307 I CA -0.582 60.789 61.300 0.119 0.000 1.195 307 I CB 1.498 39.596 38.000 0.163 0.000 1.350 307 I HN 0.216 nan 8.210 nan 0.000 0.464 308 K N 4.831 125.247 120.400 0.026 0.000 2.613 308 K HA 0.411 4.730 4.320 -0.001 0.000 0.248 308 K C -0.770 175.811 176.600 -0.032 0.000 0.959 308 K CA -0.364 55.916 56.287 -0.011 0.000 0.855 308 K CB 1.680 34.182 32.500 0.002 0.000 1.143 308 K HN 0.476 nan 8.250 nan 0.000 0.437 309 T N 1.824 116.319 114.554 -0.099 0.000 2.936 309 T HA 0.497 4.846 4.350 -0.001 0.000 0.282 309 T C 0.492 175.139 174.700 -0.089 0.000 1.003 309 T CA -0.054 61.974 62.100 -0.120 0.000 1.005 309 T CB 0.583 69.270 68.868 -0.302 0.000 1.097 309 T HN 0.753 nan 8.240 nan 0.000 0.532 310 T N 0.775 115.294 114.554 -0.058 0.000 4.510 310 T HA 0.368 4.718 4.350 -0.001 0.000 0.300 310 T C -0.022 174.647 174.700 -0.052 0.000 1.079 310 T CA -0.447 61.634 62.100 -0.032 0.000 1.123 310 T CB -0.252 68.620 68.868 0.006 0.000 2.102 310 T HN 0.620 nan 8.240 nan 0.000 0.438 311 E N 1.267 121.453 120.200 -0.023 0.000 2.044 311 E HA 0.428 4.777 4.350 -0.001 0.000 0.282 311 E C -0.957 175.632 176.600 -0.019 0.000 1.031 311 E CA -0.206 56.180 56.400 -0.023 0.000 0.824 311 E CB 0.565 30.264 29.700 -0.001 0.000 1.076 311 E HN 0.352 nan 8.360 nan 0.000 0.395 312 L N 3.763 124.948 121.223 -0.063 0.000 2.317 312 L HA 0.395 4.735 4.340 -0.001 0.000 0.281 312 L C -0.418 176.431 176.870 -0.036 0.000 1.024 312 L CA -1.074 53.735 54.840 -0.052 0.000 0.810 312 L CB 0.994 42.940 42.059 -0.188 0.000 1.240 312 L HN 0.340 nan 8.230 nan 0.000 0.427 313 L N 3.228 124.445 121.223 -0.010 0.000 2.312 313 L HA 0.390 4.730 4.340 -0.001 0.000 0.281 313 L C -0.275 176.508 176.870 -0.144 0.000 1.070 313 L CA -0.138 54.643 54.840 -0.097 0.000 0.805 313 L CB 1.741 43.692 42.059 -0.179 0.000 1.174 313 L HN 0.243 nan 8.230 nan 0.000 0.434 314 V N 4.876 124.712 119.914 -0.129 0.000 2.405 314 V HA 0.130 4.249 4.120 -0.001 0.000 0.264 314 V C 1.154 177.124 176.094 -0.207 0.000 1.048 314 V CA 0.620 62.857 62.300 -0.105 0.000 0.966 314 V CB 0.527 32.346 31.823 -0.007 0.000 1.015 314 V HN 1.039 nan 8.190 nan 0.000 0.477 315 S N 3.546 119.121 115.700 -0.208 0.000 2.478 315 S HA 0.161 4.630 4.470 -0.001 0.000 0.222 315 S C 0.514 175.057 174.600 -0.096 0.000 1.008 315 S CA 0.014 58.060 58.200 -0.256 0.000 0.928 315 S CB 0.224 63.367 63.200 -0.095 0.000 0.781 315 S HN 0.698 nan 8.310 nan 0.000 0.518 316 K N -0.169 120.200 120.400 -0.050 0.000 2.568 316 K HA 0.602 4.921 4.320 -0.001 0.000 0.273 316 K C -2.320 174.269 176.600 -0.020 0.000 0.951 316 K CA -0.682 55.592 56.287 -0.021 0.000 0.854 316 K CB 2.235 34.736 32.500 0.001 0.000 1.424 316 K HN 0.003 nan 8.250 nan 0.000 0.427 317 V N 1.855 121.764 119.914 -0.009 0.000 2.686 317 V HA 0.492 4.611 4.120 -0.001 0.000 0.306 317 V C -1.154 174.928 176.094 -0.019 0.000 1.065 317 V CA -0.688 61.606 62.300 -0.010 0.000 0.894 317 V CB 2.215 34.063 31.823 0.042 0.000 1.004 317 V HN 0.871 nan 8.190 nan 0.000 0.424 318 T N 5.847 120.381 114.554 -0.032 0.000 2.864 318 T HA 0.552 4.902 4.350 -0.001 0.000 0.299 318 T C -0.485 174.174 174.700 -0.068 0.000 1.011 318 T CA -0.300 61.775 62.100 -0.042 0.000 0.975 318 T CB 0.733 69.594 68.868 -0.012 0.000 0.962 318 T HN 0.379 nan 8.240 nan 0.000 0.448 319 L N 5.749 126.863 121.223 -0.182 0.000 2.260 319 L HA 0.608 4.947 4.340 -0.001 0.000 0.289 319 L C 0.253 176.978 176.870 -0.242 0.000 1.057 319 L CA -0.709 53.901 54.840 -0.383 0.000 0.811 319 L CB 0.296 41.821 42.059 -0.891 0.000 1.184 319 L HN 0.602 nan 8.230 nan 0.000 0.429 320 I N 1.637 122.291 120.570 0.141 0.000 2.740 320 I HA 0.727 4.896 4.170 -0.001 0.000 0.303 320 I C -1.213 175.224 176.117 0.533 0.000 1.044 320 I CA -1.143 60.304 61.300 0.245 0.000 1.064 320 I CB 2.392 40.486 38.000 0.157 0.000 1.249 320 I HN 0.396 nan 8.210 nan 0.000 0.433 321 L N 4.955 126.409 121.223 0.385 0.000 2.482 321 L HA 0.639 4.978 4.340 -0.001 0.000 0.269 321 L C -1.600 175.379 176.870 0.182 0.000 0.967 321 L CA 0.084 55.119 54.840 0.324 0.000 0.851 321 L CB 1.354 43.668 42.059 0.426 0.000 1.242 321 L HN 0.771 nan 8.230 nan 0.000 0.404 322 N N 2.479 121.252 118.700 0.122 0.000 2.697 322 N HA 0.424 5.164 4.740 -0.001 0.000 0.272 322 N C -0.340 175.206 175.510 0.061 0.000 1.381 322 N CA -0.576 52.527 53.050 0.089 0.000 0.797 322 N CB 1.328 39.860 38.487 0.075 0.000 1.523 322 N HN 0.496 nan 8.380 nan 0.000 0.518 323 D N -0.004 120.426 120.400 0.051 0.000 2.183 323 D HA -0.028 4.612 4.640 -0.001 0.000 0.205 323 D C 0.349 176.666 176.300 0.028 0.000 0.962 323 D CA 1.157 55.178 54.000 0.036 0.000 0.849 323 D CB 0.438 41.258 40.800 0.034 0.000 0.978 323 D HN 0.315 nan 8.370 nan 0.000 0.488 324 Q N 0.308 120.127 119.800 0.032 0.000 2.189 324 Q HA 0.101 4.441 4.340 -0.001 0.000 0.221 324 Q C 0.189 176.206 176.000 0.029 0.000 0.848 324 Q CA 0.221 56.040 55.803 0.026 0.000 1.007 324 Q CB 1.240 29.993 28.738 0.025 0.000 1.116 324 Q HN 0.243 nan 8.270 nan 0.000 0.481 325 D N -1.072 119.349 120.400 0.035 0.000 2.318 325 D HA 0.156 4.796 4.640 -0.001 0.000 0.294 325 D C 0.789 177.110 176.300 0.034 0.000 1.091 325 D CA 1.060 55.084 54.000 0.040 0.000 0.883 325 D CB 1.559 42.394 40.800 0.058 0.000 1.545 325 D HN 0.255 nan 8.370 nan 0.000 0.513 326 G N 1.340 110.157 108.800 0.028 0.000 2.693 326 G HA2 -0.266 3.693 3.960 -0.001 0.000 0.226 326 G HA3 -0.266 3.693 3.960 -0.001 0.000 0.226 326 G C -0.602 174.295 174.900 -0.005 0.000 1.354 326 G CA -0.175 44.925 45.100 -0.001 0.000 0.873 326 G HN 0.254 nan 8.290 nan 0.000 0.562 327 L N 0.883 122.049 121.223 -0.096 0.000 2.334 327 L HA 0.622 4.961 4.340 -0.001 0.000 0.286 327 L C 0.153 176.958 176.870 -0.109 0.000 1.108 327 L CA -0.129 54.572 54.840 -0.231 0.000 0.875 327 L CB 0.035 41.775 42.059 -0.531 0.000 1.246 327 L HN 0.557 nan 8.230 nan 0.000 0.439 328 K N 2.712 123.192 120.400 0.134 0.000 2.433 328 K HA 0.682 5.002 4.320 -0.001 0.000 0.252 328 K C -0.842 175.970 176.600 0.354 0.000 1.015 328 K CA -0.800 55.595 56.287 0.180 0.000 0.860 328 K CB 2.047 34.609 32.500 0.104 0.000 1.359 328 K HN 0.279 nan 8.250 nan 0.000 0.452 329 T N 1.542 116.221 114.554 0.209 0.000 2.861 329 T HA 0.433 4.783 4.350 -0.001 0.000 0.287 329 T C -0.535 174.149 174.700 -0.026 0.000 1.003 329 T CA -0.870 61.304 62.100 0.124 0.000 0.977 329 T CB 1.454 70.380 68.868 0.097 0.000 0.996 329 T HN 0.141 nan 8.240 nan 0.000 0.448 330 R N 2.117 122.596 120.500 -0.035 0.000 2.294 330 R HA 0.630 4.969 4.340 -0.001 0.000 0.319 330 R C -1.068 175.168 176.300 -0.108 0.000 0.984 330 R CA -0.536 55.529 56.100 -0.057 0.000 0.861 330 R CB 1.567 31.857 30.300 -0.016 0.000 1.104 330 R HN 0.396 nan 8.270 nan 0.000 0.451 331 V N 2.292 122.114 119.914 -0.153 0.000 2.487 331 V HA 0.310 4.430 4.120 -0.001 0.000 0.298 331 V C -0.134 175.908 176.094 -0.087 0.000 1.028 331 V CA -0.660 61.530 62.300 -0.184 0.000 0.860 331 V CB 2.089 33.672 31.823 -0.401 0.000 0.991 331 V HN 0.707 nan 8.190 nan 0.000 0.427 332 S N 5.983 121.659 115.700 -0.039 0.000 2.451 332 S HA 0.861 5.330 4.470 -0.001 0.000 0.301 332 S C -0.629 173.993 174.600 0.036 0.000 1.116 332 S CA -0.531 57.686 58.200 0.027 0.000 1.093 332 S CB 1.296 64.521 63.200 0.043 0.000 1.017 332 S HN 0.474 nan 8.310 nan 0.000 0.482 333 L N 1.844 123.136 121.223 0.115 0.000 2.371 333 L HA 0.969 5.308 4.340 -0.001 0.000 0.262 333 L C -0.237 176.802 176.870 0.281 0.000 1.006 333 L CA -0.526 54.388 54.840 0.123 0.000 0.818 333 L CB 1.915 43.985 42.059 0.018 0.000 1.354 333 L HN 0.783 nan 8.230 nan 0.000 0.415 334 A N 1.446 124.435 122.820 0.282 0.000 2.606 334 A HA 0.896 5.215 4.320 -0.001 0.000 0.293 334 A C -2.945 174.855 177.584 0.360 0.000 1.082 334 A CA -1.647 50.621 52.037 0.386 0.000 0.685 334 A CB 1.516 20.792 19.000 0.460 0.000 1.284 334 A HN 0.414 nan 8.150 nan 0.000 0.408 335 P HA 0.032 nan 4.420 nan 0.000 0.260 335 P C 0.908 178.374 177.300 0.276 0.000 1.172 335 P CA 0.210 63.441 63.100 0.220 0.000 0.760 335 P CB 0.441 32.238 31.700 0.161 0.000 0.773 336 R N 4.643 125.269 120.500 0.210 0.000 2.119 336 R HA -0.276 4.063 4.340 -0.001 0.000 0.246 336 R C 1.816 178.259 176.300 0.238 0.000 1.146 336 R CA 2.121 58.356 56.100 0.226 0.000 0.962 336 R CB -0.419 29.946 30.300 0.108 0.000 0.863 336 R HN 0.515 nan 8.270 nan 0.000 0.442 337 E N -0.732 119.549 120.200 0.135 0.000 2.209 337 E HA -0.155 4.195 4.350 -0.001 0.000 0.196 337 E C 1.618 178.225 176.600 0.011 0.000 0.993 337 E CA 1.243 57.685 56.400 0.070 0.000 0.819 337 E CB -0.291 29.436 29.700 0.045 0.000 0.745 337 E HN 0.623 nan 8.360 nan 0.000 0.477 338 G N -0.427 108.352 108.800 -0.035 0.000 2.509 338 G HA2 -0.173 3.787 3.960 -0.001 0.000 0.218 338 G HA3 -0.173 3.787 3.960 -0.001 0.000 0.218 338 G C 0.751 175.329 174.900 -0.536 0.000 1.124 338 G CA 0.173 45.076 45.100 -0.327 0.000 0.776 338 G HN 0.238 nan 8.290 nan 0.000 0.547 339 F N 0.344 120.292 119.950 -0.003 0.000 2.647 339 F HA 0.448 4.975 4.527 -0.001 0.000 0.300 339 F C 0.615 176.408 175.800 -0.011 0.000 1.106 339 F CA -0.635 57.361 58.000 -0.007 0.000 1.313 339 F CB 0.295 39.293 39.000 -0.003 0.000 1.007 339 F HN -0.139 nan 8.300 nan 0.000 0.536 340 L N 1.375 122.650 121.223 0.086 0.000 2.305 340 L HA 0.309 4.648 4.340 -0.001 0.000 0.281 340 L C -0.075 176.806 176.870 0.019 0.000 1.085 340 L CA -0.750 54.121 54.840 0.053 0.000 0.813 340 L CB 1.203 43.282 42.059 0.034 0.000 1.157 340 L HN -0.237 nan 8.230 nan 0.000 0.436 341 V N 5.337 125.265 119.914 0.023 0.000 2.339 341 V HA 0.185 4.304 4.120 -0.001 0.000 0.261 341 V C -1.892 174.204 176.094 0.004 0.000 1.058 341 V CA -1.471 60.836 62.300 0.012 0.000 0.897 341 V CB 0.599 32.438 31.823 0.025 0.000 1.052 341 V HN 0.625 nan 8.190 nan 0.000 0.480 342 P HA 0.068 nan 4.420 nan 0.000 0.268 342 P C -0.318 176.983 177.300 0.002 0.000 1.208 342 P CA -0.052 63.043 63.100 -0.008 0.000 0.777 342 P CB 0.529 32.216 31.700 -0.021 0.000 0.875 343 V N 3.390 123.307 119.914 0.004 0.000 2.455 343 V HA 0.120 4.240 4.120 -0.001 0.000 0.273 343 V C 0.484 176.586 176.094 0.014 0.000 1.045 343 V CA 0.392 62.698 62.300 0.010 0.000 0.976 343 V CB -0.109 31.715 31.823 0.001 0.000 0.993 343 V HN 0.514 nan 8.190 nan 0.000 0.475 344 E N 3.014 123.230 120.200 0.028 0.000 2.224 344 E HA 0.411 4.761 4.350 -0.001 0.000 0.265 344 E C -0.153 176.482 176.600 0.059 0.000 0.878 344 E CA -0.424 55.995 56.400 0.033 0.000 0.759 344 E CB 2.077 31.792 29.700 0.025 0.000 1.164 344 E HN 0.775 nan 8.360 nan 0.000 0.414 345 S N 3.125 118.859 115.700 0.057 0.000 2.650 345 S HA 0.105 4.575 4.470 -0.001 0.000 0.251 345 S C 0.449 175.114 174.600 0.109 0.000 1.325 345 S CA -0.091 58.160 58.200 0.085 0.000 0.967 345 S CB 0.555 63.793 63.200 0.063 0.000 1.000 345 S HN 0.743 nan 8.310 nan 0.000 0.584 346 D N 0.000 120.481 120.400 0.134 0.000 6.856 346 D HA 0.000 4.640 4.640 -0.001 0.000 0.175 346 D CA 0.000 54.075 54.000 0.124 0.000 0.868 346 D CB 0.000 40.842 40.800 0.069 0.000 0.688 346 D HN 0.000 nan 8.370 nan 0.000 0.683