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 3df7_1_A DATA FIRST_RESID 1 DATA SEQUENCE SLKLFLFEFA TCGERIEDST AVEGLAXFKS AFDGFKNYYE ITGFVRPEFS DATA SEQUENCE CLFTLPVDSX DSXEKYLEKS DAFLIIAPED DFLLYTLTKK AEKYCENLGS DATA SEQUENCE SSRAIAVTSD KWELYKKLRG EVQVPQTSLR PLDCKFIIKP RTACXXXXIG DATA SEQUENCE FSDEVPDGHI AQEFIEGINL SVSLAVGEDV KCLSVNEQII NNFRYAGAVV DATA SEQUENCE PARISDEVKR EVVEEAVRAV ECVEGLNGYV GVDIVYSDQP YVIEINARLT DATA SEQUENCE TPVVAFSRAY GASVADLLAG GEVKHVRRQX VRKSKSAEKP YVSVGDYTLE DATA SEQUENCE IIDLD 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.646 174.600 0.077 0.000 1.055 1 S CA 0.000 58.226 58.200 0.043 0.000 1.107 1 S CB 0.000 63.227 63.200 0.045 0.000 0.593 2 L N 3.003 124.282 121.223 0.093 0.000 2.319 2 L HA 0.482 4.812 4.340 -0.016 0.000 0.280 2 L C 0.268 177.297 176.870 0.264 0.000 1.099 2 L CA -0.428 54.520 54.840 0.180 0.000 0.828 2 L CB 0.649 42.835 42.059 0.211 0.000 1.150 2 L HN 0.380 nan 8.230 nan 0.000 0.442 3 K N 4.363 124.897 120.400 0.223 0.000 2.248 3 K HA 0.391 4.702 4.320 -0.016 0.000 0.281 3 K C -0.700 176.015 176.600 0.192 0.000 1.054 3 K CA -0.644 55.767 56.287 0.207 0.000 0.903 3 K CB 1.864 34.465 32.500 0.168 0.000 1.077 3 K HN 0.275 nan 8.250 nan 0.000 0.474 4 L N 4.705 126.009 121.223 0.135 0.000 2.298 4 L HA 0.367 4.698 4.340 -0.016 0.000 0.284 4 L C -0.995 175.914 176.870 0.066 0.000 1.013 4 L CA -0.703 54.107 54.840 -0.050 0.000 0.824 4 L CB 0.552 42.361 42.059 -0.417 0.000 1.221 4 L HN 0.417 nan 8.230 nan 0.000 0.418 5 F N 6.603 126.556 119.950 0.005 0.000 2.438 5 F HA 0.465 4.983 4.527 -0.015 0.000 0.360 5 F C -0.957 174.849 175.800 0.011 0.000 1.118 5 F CA -0.573 57.460 58.000 0.055 0.000 1.164 5 F CB 0.728 39.789 39.000 0.101 0.000 1.131 5 F HN 0.495 nan 8.300 nan 0.000 0.527 6 L N 8.902 129.818 121.223 -0.512 0.000 2.296 6 L HA 0.557 4.887 4.340 -0.016 0.000 0.286 6 L C -1.864 174.673 176.870 -0.556 0.000 1.023 6 L CA -0.503 54.043 54.840 -0.490 0.000 0.812 6 L CB 1.035 42.883 42.059 -0.351 0.000 1.223 6 L HN 0.586 nan 8.230 nan 0.000 0.421 7 F N 5.004 124.586 119.950 -0.614 0.000 2.574 7 F HA 0.555 5.072 4.527 -0.016 0.000 0.313 7 F C -1.033 174.659 175.800 -0.180 0.000 1.130 7 F CA -0.334 57.357 58.000 -0.514 0.000 0.936 7 F CB 1.375 39.956 39.000 -0.698 0.000 1.219 7 F HN 0.536 nan 8.300 nan 0.000 0.445 8 E N 5.834 125.551 120.200 -0.806 0.000 2.234 8 E HA 0.158 4.498 4.350 -0.016 0.000 0.266 8 E C -0.297 175.783 176.600 -0.865 0.000 0.877 8 E CA -0.501 55.596 56.400 -0.505 0.000 0.758 8 E CB 1.581 31.168 29.700 -0.189 0.000 1.170 8 E HN 0.737 nan 8.360 nan 0.000 0.415 9 F N 4.010 123.643 119.950 -0.529 0.000 2.065 9 F HA -0.229 4.289 4.527 -0.016 0.000 0.298 9 F C 1.918 177.554 175.800 -0.273 0.000 1.112 9 F CA 2.543 60.352 58.000 -0.319 0.000 1.212 9 F CB -0.192 38.806 39.000 -0.003 0.000 0.975 9 F HN 0.646 nan 8.300 nan 0.000 0.476 10 A N -1.237 121.457 122.820 -0.209 0.000 1.933 10 A HA -0.150 4.160 4.320 -0.016 0.000 0.218 10 A C 2.158 179.581 177.584 -0.268 0.000 1.175 10 A CA 2.186 54.090 52.037 -0.222 0.000 0.628 10 A CB -1.262 17.681 19.000 -0.095 0.000 0.814 10 A HN 0.439 nan 8.150 nan 0.000 0.444 11 T N -1.722 112.537 114.554 -0.490 0.000 2.978 11 T HA -0.046 4.295 4.350 -0.016 0.000 0.262 11 T C 1.448 175.818 174.700 -0.549 0.000 1.063 11 T CA 1.446 63.150 62.100 -0.661 0.000 1.140 11 T CB -0.257 67.925 68.868 -1.143 0.000 0.886 11 T HN 0.598 nan 8.240 nan 0.000 0.470 12 C N 0.295 119.153 119.300 -0.738 0.000 3.580 12 C HA 0.570 5.021 4.460 -0.016 0.000 0.337 12 C C 2.024 176.897 174.990 -0.196 0.000 1.412 12 C CA -0.858 57.819 59.018 -0.568 0.000 1.797 12 C CB -0.508 26.599 27.740 -1.055 0.000 2.470 12 C HN 0.585 nan 8.230 nan 0.000 0.691 13 G N 0.550 109.103 108.800 -0.411 0.000 3.434 13 G HA2 0.383 4.334 3.960 -0.016 0.000 0.192 13 G HA3 0.383 4.334 3.960 -0.016 0.000 0.192 13 G C -0.306 174.345 174.900 -0.415 0.000 1.704 13 G CA 0.052 44.983 45.100 -0.282 0.000 0.936 13 G HN 0.221 nan 8.290 nan 0.000 0.623 14 E N 0.305 120.022 120.200 -0.806 0.000 2.318 14 E HA 0.355 4.695 4.350 -0.016 0.000 0.265 14 E C -0.355 176.036 176.600 -0.350 0.000 1.069 14 E CA -0.648 55.517 56.400 -0.390 0.000 0.893 14 E CB 1.718 31.349 29.700 -0.115 0.000 1.076 14 E HN 0.215 nan 8.360 nan 0.000 0.414 15 R N 1.789 122.201 120.500 -0.145 0.000 2.389 15 R HA 0.264 4.595 4.340 -0.016 0.000 0.295 15 R C -0.224 176.059 176.300 -0.029 0.000 1.075 15 R CA 0.021 56.068 56.100 -0.088 0.000 1.005 15 R CB -0.267 29.998 30.300 -0.058 0.000 0.987 15 R HN 0.567 nan 8.270 nan 0.000 0.452 16 I N -0.472 120.094 120.570 -0.006 0.000 3.108 16 I HA 0.513 4.673 4.170 -0.016 0.000 0.312 16 I C -0.310 175.821 176.117 0.024 0.000 1.095 16 I CA -1.364 59.962 61.300 0.044 0.000 1.000 16 I CB 1.958 40.014 38.000 0.094 0.000 1.229 16 I HN 0.701 nan 8.210 nan 0.000 0.454 17 E N 1.528 121.740 120.200 0.019 0.000 2.502 17 E HA -0.060 4.280 4.350 -0.016 0.000 0.261 17 E C -0.503 176.070 176.600 -0.044 0.000 0.974 17 E CA -0.222 56.176 56.400 -0.004 0.000 0.936 17 E CB 0.505 30.196 29.700 -0.015 0.000 0.926 17 E HN 0.560 nan 8.360 nan 0.000 0.459 18 D N 2.520 122.903 120.400 -0.028 0.000 2.158 18 D HA -0.225 4.406 4.640 -0.016 0.000 0.197 18 D C 1.773 177.892 176.300 -0.302 0.000 0.995 18 D CA 1.675 55.655 54.000 -0.034 0.000 0.846 18 D CB -0.426 40.475 40.800 0.168 0.000 0.941 18 D HN 0.540 nan 8.370 nan 0.000 0.456 19 S N -0.351 114.926 115.700 -0.705 0.000 2.365 19 S HA -0.179 4.282 4.470 -0.016 0.000 0.225 19 S C 1.964 176.329 174.600 -0.390 0.000 1.039 19 S CA 2.060 59.646 58.200 -1.023 0.000 1.033 19 S CB -0.283 62.430 63.200 -0.811 0.000 0.887 19 S HN 0.254 nan 8.310 nan 0.000 0.447 20 T N 1.471 115.897 114.554 -0.213 0.000 2.978 20 T HA 0.274 4.615 4.350 -0.016 0.000 0.262 20 T C 2.092 176.756 174.700 -0.061 0.000 1.063 20 T CA 0.885 62.927 62.100 -0.096 0.000 1.140 20 T CB -0.517 68.325 68.868 -0.042 0.000 0.886 20 T HN 0.495 nan 8.240 nan 0.000 0.470 21 A N 1.049 123.837 122.820 -0.054 0.000 1.933 21 A HA -0.043 4.267 4.320 -0.016 0.000 0.218 21 A C 2.510 180.079 177.584 -0.024 0.000 1.175 21 A CA 1.206 53.233 52.037 -0.016 0.000 0.628 21 A CB -1.112 17.911 19.000 0.039 0.000 0.814 21 A HN 0.336 nan 8.150 nan 0.000 0.444 22 V N 0.090 119.994 119.914 -0.016 0.000 2.490 22 V HA -0.248 3.863 4.120 -0.016 0.000 0.250 22 V C 2.261 178.360 176.094 0.009 0.000 1.061 22 V CA 2.606 64.916 62.300 0.018 0.000 1.064 22 V CB -0.512 31.353 31.823 0.070 0.000 0.670 22 V HN 0.710 nan 8.190 nan 0.000 0.461 23 E N -0.250 119.945 120.200 -0.007 0.000 2.072 23 E HA -0.090 4.251 4.350 -0.016 0.000 0.190 23 E C 2.184 178.775 176.600 -0.016 0.000 0.982 23 E CA 1.068 57.467 56.400 -0.001 0.000 0.803 23 E CB -0.535 29.155 29.700 -0.016 0.000 0.755 23 E HN 0.681 nan 8.360 nan 0.000 0.453 24 G N 1.661 110.438 108.800 -0.039 0.000 2.418 24 G HA2 -0.257 3.694 3.960 -0.016 0.000 0.217 24 G HA3 -0.257 3.694 3.960 -0.016 0.000 0.217 24 G C 1.578 176.424 174.900 -0.090 0.000 1.158 24 G CA 0.586 45.650 45.100 -0.060 0.000 0.771 24 G HN 0.148 nan 8.290 nan 0.000 0.545 25 L N 1.446 122.582 121.223 -0.144 0.000 2.046 25 L HA 0.307 4.637 4.340 -0.016 0.000 0.208 25 L C 2.163 179.020 176.870 -0.021 0.000 1.077 25 L CA 1.128 55.843 54.840 -0.209 0.000 0.747 25 L CB -0.901 40.961 42.059 -0.328 0.000 0.896 25 L HN 0.297 nan 8.230 nan 0.000 0.432 29 K N 0.510 121.019 120.400 0.181 0.000 2.032 29 K HA -0.167 4.144 4.320 -0.016 0.000 0.209 29 K C 2.072 178.810 176.600 0.229 0.000 1.048 29 K CA 1.920 58.386 56.287 0.298 0.000 0.927 29 K CB -0.452 32.157 32.500 0.182 0.000 0.712 29 K HN 0.296 nan 8.250 nan 0.000 0.441 30 S N -0.198 115.634 115.700 0.220 0.000 2.368 30 S HA -0.126 4.334 4.470 -0.016 0.000 0.225 30 S C 1.954 176.598 174.600 0.073 0.000 1.030 30 S CA 1.307 59.607 58.200 0.167 0.000 0.999 30 S CB -0.298 62.946 63.200 0.073 0.000 0.844 30 S HN 0.482 nan 8.310 nan 0.000 0.459 31 A N 0.300 123.132 122.820 0.020 0.000 1.930 31 A HA 0.064 4.375 4.320 -0.016 0.000 0.217 31 A C 1.959 179.603 177.584 0.100 0.000 1.175 31 A CA 1.354 53.449 52.037 0.097 0.000 0.627 31 A CB -1.008 17.979 19.000 -0.022 0.000 0.815 31 A HN 0.658 nan 8.150 nan 0.000 0.443 32 F N 1.342 121.124 119.950 -0.279 0.000 2.075 32 F HA -0.192 4.326 4.527 -0.015 0.000 0.297 32 F C 1.690 177.480 175.800 -0.017 0.000 1.113 32 F CA 2.206 60.047 58.000 -0.266 0.000 1.218 32 F CB -0.112 38.636 39.000 -0.421 0.000 0.984 32 F HN 0.232 nan 8.300 nan 0.000 0.472 33 D N -0.165 120.344 120.400 0.182 0.000 2.264 33 D HA -0.064 4.566 4.640 -0.016 0.000 0.208 33 D C 2.311 178.623 176.300 0.020 0.000 0.966 33 D CA 1.255 55.324 54.000 0.115 0.000 0.864 33 D CB -0.698 40.219 40.800 0.196 0.000 0.933 33 D HN 0.483 nan 8.370 nan 0.000 0.499 34 G N -0.177 108.627 108.800 0.006 0.000 2.471 34 G HA2 -0.131 3.820 3.960 -0.016 0.000 0.211 34 G HA3 -0.131 3.820 3.960 -0.016 0.000 0.211 34 G C 1.304 176.170 174.900 -0.056 0.000 1.194 34 G CA -0.186 44.874 45.100 -0.066 0.000 0.816 34 G HN 0.162 nan 8.290 nan 0.000 0.545 35 F N 2.230 122.203 119.950 0.038 0.000 2.365 35 F HA 0.028 4.546 4.527 -0.015 0.000 0.300 35 F C 2.674 178.549 175.800 0.125 0.000 1.090 35 F CA 1.367 59.454 58.000 0.145 0.000 1.408 35 F CB 0.110 39.113 39.000 0.005 0.000 1.060 35 F HN 0.199 nan 8.300 nan 0.000 0.534 36 K N -0.131 120.286 120.400 0.028 0.000 2.442 36 K HA -0.135 4.175 4.320 -0.016 0.000 0.198 36 K C 1.046 177.619 176.600 -0.045 0.000 1.044 36 K CA 1.443 57.665 56.287 -0.108 0.000 0.948 36 K CB -0.365 31.899 32.500 -0.393 0.000 0.762 36 K HN 0.212 nan 8.250 nan 0.000 0.472 37 N N -0.324 118.352 118.700 -0.039 0.000 2.412 37 N HA -0.014 4.716 4.740 -0.016 0.000 0.184 37 N C 0.304 175.546 175.510 -0.448 0.000 1.101 37 N CA 0.729 53.635 53.050 -0.239 0.000 0.881 37 N CB 0.181 38.472 38.487 -0.325 0.000 0.969 37 N HN 0.372 nan 8.380 nan 0.000 0.459 38 Y N -1.585 118.701 120.300 -0.024 0.000 2.452 38 Y HA 0.257 4.798 4.550 -0.015 0.000 0.262 38 Y C -0.181 175.497 175.900 -0.371 0.000 1.089 38 Y CA -0.236 57.757 58.100 -0.179 0.000 1.262 38 Y CB 0.566 38.926 38.460 -0.166 0.000 1.236 38 Y HN -0.149 nan 8.280 nan 0.000 0.512 39 Y N -0.233 120.165 120.300 0.163 0.000 2.615 39 Y HA 0.351 4.891 4.550 -0.017 0.000 0.341 39 Y C -0.471 175.455 175.900 0.043 0.000 1.089 39 Y CA -2.291 55.873 58.100 0.106 0.000 1.049 39 Y CB 1.135 39.668 38.460 0.121 0.000 1.296 39 Y HN -0.237 nan 8.280 nan 0.000 0.470 40 E N 2.175 122.509 120.200 0.224 0.000 2.089 40 E HA 0.342 4.683 4.350 -0.016 0.000 0.284 40 E C -0.996 175.691 176.600 0.145 0.000 1.023 40 E CA -0.491 55.989 56.400 0.134 0.000 0.819 40 E CB 0.397 30.168 29.700 0.118 0.000 1.076 40 E HN 0.384 nan 8.360 nan 0.000 0.396 41 I N 4.719 125.338 120.570 0.082 0.000 2.556 41 I HA 0.072 4.233 4.170 -0.016 0.000 0.284 41 I C 0.754 176.982 176.117 0.186 0.000 1.114 41 I CA 0.135 61.484 61.300 0.081 0.000 1.418 41 I CB 0.223 38.202 38.000 -0.034 0.000 1.394 41 I HN 0.620 nan 8.210 nan 0.000 0.552 42 T N 1.977 116.667 114.554 0.227 0.000 2.924 42 T HA 0.926 5.266 4.350 -0.016 0.000 0.291 42 T C -0.022 174.917 174.700 0.399 0.000 1.045 42 T CA -0.310 61.997 62.100 0.344 0.000 1.015 42 T CB 2.526 71.620 68.868 0.377 0.000 1.103 42 T HN 1.105 nan 8.240 nan 0.000 0.496 43 G N 0.663 109.754 108.800 0.485 0.000 2.340 43 G HA2 0.431 4.382 3.960 -0.016 0.000 0.282 43 G HA3 0.431 4.382 3.960 -0.016 0.000 0.282 43 G C -1.617 173.312 174.900 0.048 0.000 1.312 43 G CA -0.383 44.837 45.100 0.200 0.000 0.942 43 G HN 1.540 nan 8.290 nan 0.000 0.495 44 F N -1.537 118.343 119.950 -0.117 0.000 2.711 44 F HA 0.896 5.414 4.527 -0.015 0.000 0.313 44 F C -0.229 175.464 175.800 -0.178 0.000 1.141 44 F CA -0.915 57.011 58.000 -0.123 0.000 0.941 44 F CB 1.366 40.219 39.000 -0.245 0.000 1.349 44 F HN 1.261 nan 8.300 nan 0.000 0.464 45 V N -1.198 118.758 119.914 0.070 0.000 3.102 45 V HA 0.709 4.820 4.120 -0.016 0.000 0.312 45 V C -0.365 175.786 176.094 0.096 0.000 1.135 45 V CA -1.484 60.765 62.300 -0.085 0.000 1.022 45 V CB 1.842 33.597 31.823 -0.114 0.000 1.056 45 V HN 0.984 nan 8.190 nan 0.000 0.436 46 R N 1.657 122.198 120.500 0.069 0.000 2.679 46 R HA 0.305 4.635 4.340 -0.016 0.000 0.269 46 R C -1.769 174.526 176.300 -0.008 0.000 1.076 46 R CA -0.971 55.149 56.100 0.035 0.000 1.160 46 R CB 0.386 30.679 30.300 -0.012 0.000 1.054 46 R HN 0.556 nan 8.270 nan 0.000 0.507 47 P HA -0.186 nan 4.420 nan 0.000 0.216 47 P C 0.258 177.462 177.300 -0.160 0.000 1.153 47 P CA 1.336 64.389 63.100 -0.078 0.000 0.858 47 P CB 0.234 31.886 31.700 -0.080 0.000 0.789 48 E N -1.760 118.235 120.200 -0.341 0.000 2.331 48 E HA -0.141 4.200 4.350 -0.016 0.000 0.199 48 E C 0.737 176.976 176.600 -0.601 0.000 1.008 48 E CA 1.044 57.111 56.400 -0.554 0.000 0.843 48 E CB -0.790 28.395 29.700 -0.860 0.000 0.761 48 E HN 0.400 nan 8.360 nan 0.000 0.507 49 F N -0.770 119.163 119.950 -0.029 0.000 2.698 49 F HA 0.221 4.739 4.527 -0.015 0.000 0.304 49 F C 1.671 177.489 175.800 0.030 0.000 1.108 49 F CA -0.145 57.856 58.000 0.001 0.000 1.263 49 F CB -0.142 38.891 39.000 0.055 0.000 1.013 49 F HN -0.067 nan 8.300 nan 0.000 0.532 50 S N -0.420 115.347 115.700 0.111 0.000 2.419 50 S HA -0.256 4.205 4.470 -0.016 0.000 0.235 50 S C 2.017 176.651 174.600 0.056 0.000 1.019 50 S CA 1.277 59.531 58.200 0.090 0.000 0.982 50 S CB -1.399 61.825 63.200 0.040 0.000 0.789 50 S HN 0.590 nan 8.310 nan 0.000 0.490 51 C N 0.083 119.392 119.300 0.014 0.000 2.562 51 C HA 0.464 4.915 4.460 -0.016 0.000 0.266 51 C C 2.072 176.995 174.990 -0.112 0.000 1.382 51 C CA -0.542 58.456 59.018 -0.033 0.000 1.742 51 C CB -1.644 26.073 27.740 -0.038 0.000 1.812 51 C HN 0.564 nan 8.230 nan 0.000 0.559 52 L N -1.576 119.533 121.223 -0.192 0.000 2.513 52 L HA 0.424 4.755 4.340 -0.016 0.000 0.222 52 L C 0.079 176.387 176.870 -0.938 0.000 1.096 52 L CA 0.437 54.925 54.840 -0.587 0.000 0.857 52 L CB -0.114 41.458 42.059 -0.811 0.000 1.026 52 L HN 0.229 nan 8.230 nan 0.000 0.469 53 F N -1.026 118.854 119.950 -0.115 0.000 2.576 53 F HA 0.236 4.753 4.527 -0.016 0.000 0.313 53 F C 0.717 176.454 175.800 -0.105 0.000 1.078 53 F CA -1.069 56.791 58.000 -0.234 0.000 0.921 53 F CB 1.491 40.281 39.000 -0.351 0.000 1.232 53 F HN -0.287 nan 8.300 nan 0.000 0.459 54 T N 0.935 115.566 114.554 0.130 0.000 3.843 54 T HA 0.578 4.919 4.350 -0.016 0.000 0.227 54 T C -0.388 174.454 174.700 0.237 0.000 1.043 54 T CA -0.037 62.177 62.100 0.190 0.000 1.012 54 T CB -1.053 67.961 68.868 0.242 0.000 1.279 54 T HN 0.371 nan 8.240 nan 0.000 0.730 55 L N 1.313 122.659 121.223 0.205 0.000 2.376 55 L HA 0.627 4.958 4.340 -0.016 0.000 0.258 55 L C -2.187 174.803 176.870 0.200 0.000 1.013 55 L CA -2.692 52.281 54.840 0.222 0.000 0.822 55 L CB 2.540 44.718 42.059 0.200 0.000 1.388 55 L HN 0.120 nan 8.230 nan 0.000 0.413 56 P HA 0.198 nan 4.420 nan 0.000 0.276 56 P C -0.953 176.476 177.300 0.216 0.000 1.252 56 P CA -0.359 62.869 63.100 0.214 0.000 0.802 56 P CB 1.366 33.219 31.700 0.255 0.000 1.035 57 V N 1.839 121.850 119.914 0.162 0.000 2.509 57 V HA 0.405 4.516 4.120 -0.016 0.000 0.284 57 V C 0.304 176.466 176.094 0.113 0.000 1.047 57 V CA 0.423 62.803 62.300 0.134 0.000 0.952 57 V CB 0.842 32.710 31.823 0.076 0.000 0.988 57 V HN 0.701 nan 8.190 nan 0.000 0.469 58 D N 1.337 121.784 120.400 0.079 0.000 2.692 58 D HA 0.342 4.973 4.640 -0.016 0.000 0.290 58 D C -0.646 175.492 176.300 -0.270 0.000 1.281 58 D CA -0.272 53.648 54.000 -0.133 0.000 0.804 58 D CB 2.484 43.121 40.800 -0.271 0.000 1.331 58 D HN 0.530 nan 8.370 nan 0.000 0.432 65 K N 0.476 120.764 120.400 -0.187 0.000 2.152 65 K HA -0.062 4.249 4.320 -0.016 0.000 0.206 65 K C 1.516 177.928 176.600 -0.313 0.000 1.048 65 K CA 1.476 57.628 56.287 -0.225 0.000 0.933 65 K CB -0.262 32.088 32.500 -0.249 0.000 0.721 65 K HN 0.261 nan 8.250 nan 0.000 0.447 66 Y N 0.661 120.797 120.300 -0.273 0.000 2.269 66 Y HA 0.032 4.573 4.550 -0.016 0.000 0.294 66 Y C 2.306 177.941 175.900 -0.442 0.000 1.120 66 Y CA 0.438 58.377 58.100 -0.269 0.000 1.159 66 Y CB -0.466 37.863 38.460 -0.217 0.000 1.024 66 Y HN -0.128 nan 8.280 nan 0.000 0.532 67 L N 0.026 120.897 121.223 -0.588 0.000 2.083 67 L HA -0.219 4.111 4.340 -0.016 0.000 0.209 67 L C 1.977 178.673 176.870 -0.290 0.000 1.083 67 L CA 1.479 55.949 54.840 -0.616 0.000 0.752 67 L CB -0.431 40.960 42.059 -1.113 0.000 0.899 67 L HN 0.297 nan 8.230 nan 0.000 0.433 68 E N -0.150 119.896 120.200 -0.257 0.000 2.265 68 E HA -0.156 4.184 4.350 -0.016 0.000 0.196 68 E C 1.166 177.777 176.600 0.019 0.000 0.996 68 E CA 0.625 57.033 56.400 0.012 0.000 0.832 68 E CB 0.146 29.851 29.700 0.008 0.000 0.756 68 E HN 0.290 nan 8.360 nan 0.000 0.491 69 K N 0.324 120.711 120.400 -0.023 0.000 2.414 69 K HA 0.252 4.563 4.320 -0.016 0.000 0.204 69 K C -0.056 176.585 176.600 0.068 0.000 1.026 69 K CA 0.053 56.350 56.287 0.017 0.000 1.108 69 K CB 1.355 33.846 32.500 -0.014 0.000 0.855 69 K HN -0.125 nan 8.250 nan 0.000 0.517 70 S N 0.901 116.652 115.700 0.085 0.000 2.638 70 S HA 0.271 4.732 4.470 -0.016 0.000 0.298 70 S C 0.413 175.104 174.600 0.152 0.000 1.111 70 S CA -0.694 57.592 58.200 0.144 0.000 1.027 70 S CB 1.759 65.077 63.200 0.197 0.000 1.064 70 S HN 0.094 nan 8.310 nan 0.000 0.525 71 D N 0.540 121.036 120.400 0.161 0.000 2.355 71 D HA 0.365 4.996 4.640 -0.016 0.000 0.206 71 D C 0.370 176.759 176.300 0.149 0.000 1.010 71 D CA 0.480 54.571 54.000 0.152 0.000 0.875 71 D CB 0.571 41.466 40.800 0.158 0.000 0.966 71 D HN 0.527 nan 8.370 nan 0.000 0.512 72 A N 0.229 123.131 122.820 0.138 0.000 2.602 72 A HA 0.626 4.936 4.320 -0.016 0.000 0.290 72 A C -1.705 175.949 177.584 0.117 0.000 1.114 72 A CA -0.823 51.244 52.037 0.051 0.000 0.683 72 A CB 1.184 20.131 19.000 -0.088 0.000 1.281 72 A HN 0.054 nan 8.150 nan 0.000 0.416 73 F N -1.101 118.829 119.950 -0.033 0.000 2.645 73 F HA 0.872 5.390 4.527 -0.014 0.000 0.310 73 F C -1.707 174.009 175.800 -0.140 0.000 1.102 73 F CA -1.454 56.541 58.000 -0.009 0.000 0.952 73 F CB 1.682 40.795 39.000 0.187 0.000 1.326 73 F HN 0.608 nan 8.300 nan 0.000 0.456 74 L N 3.652 124.876 121.223 0.002 0.000 2.491 74 L HA 0.636 4.966 4.340 -0.016 0.000 0.267 74 L C -1.839 175.052 176.870 0.036 0.000 0.971 74 L CA -0.496 54.257 54.840 -0.145 0.000 0.857 74 L CB 1.541 43.317 42.059 -0.471 0.000 1.226 74 L HN 0.739 nan 8.230 nan 0.000 0.408 75 I N 6.082 126.771 120.570 0.198 0.000 2.354 75 I HA 0.452 4.613 4.170 -0.016 0.000 0.292 75 I C -0.606 175.605 176.117 0.158 0.000 0.989 75 I CA -0.450 60.984 61.300 0.224 0.000 1.188 75 I CB 1.622 39.780 38.000 0.264 0.000 1.342 75 I HN 0.501 nan 8.210 nan 0.000 0.457 76 I N 6.428 127.088 120.570 0.150 0.000 2.382 76 I HA 0.725 4.886 4.170 -0.016 0.000 0.286 76 I C -0.105 176.089 176.117 0.130 0.000 1.002 76 I CA -0.174 61.177 61.300 0.086 0.000 1.135 76 I CB 1.544 39.553 38.000 0.014 0.000 1.288 76 I HN 0.639 nan 8.210 nan 0.000 0.448 77 A N 7.882 130.767 122.820 0.108 0.000 2.612 77 A HA 0.813 5.124 4.320 -0.016 0.000 0.293 77 A C -2.958 174.626 177.584 -0.001 0.000 1.075 77 A CA -1.268 50.822 52.037 0.089 0.000 0.680 77 A CB 1.645 20.711 19.000 0.109 0.000 1.279 77 A HN 0.382 nan 8.150 nan 0.000 0.411 78 P HA 0.203 nan 4.420 nan 0.000 0.269 78 P C -0.093 177.149 177.300 -0.096 0.000 1.209 78 P CA 0.367 63.421 63.100 -0.077 0.000 0.776 78 P CB 0.903 32.551 31.700 -0.086 0.000 0.876 79 E N 0.210 120.363 120.200 -0.079 0.000 2.274 79 E HA -0.084 4.257 4.350 -0.016 0.000 0.194 79 E C -0.178 176.318 176.600 -0.175 0.000 0.996 79 E CA 0.655 56.998 56.400 -0.095 0.000 0.840 79 E CB -0.678 28.966 29.700 -0.093 0.000 0.772 79 E HN 0.569 nan 8.360 nan 0.000 0.491 80 D N 2.314 122.617 120.400 -0.163 0.000 2.877 80 D HA -0.122 4.509 4.640 -0.016 0.000 0.220 80 D C -0.150 176.044 176.300 -0.176 0.000 1.089 80 D CA 0.887 54.783 54.000 -0.173 0.000 0.811 80 D CB 0.090 40.820 40.800 -0.117 0.000 1.162 80 D HN 0.043 nan 8.370 nan 0.000 0.513 81 D N 2.065 122.340 120.400 -0.209 0.000 2.792 81 D HA -0.282 4.348 4.640 -0.016 0.000 0.231 81 D C 0.108 176.440 176.300 0.054 0.000 1.160 81 D CA 0.545 54.491 54.000 -0.089 0.000 0.697 81 D CB -1.114 39.687 40.800 0.002 0.000 1.070 81 D HN 0.563 nan 8.370 nan 0.000 0.426 82 F N -3.320 116.634 119.950 0.006 0.000 3.057 82 F HA -0.305 4.213 4.527 -0.016 0.000 0.287 82 F C 1.598 177.455 175.800 0.096 0.000 0.834 82 F CA 0.712 58.753 58.000 0.068 0.000 1.147 82 F CB -1.878 37.162 39.000 0.067 0.000 1.245 82 F HN 0.269 nan 8.300 nan 0.000 0.509 83 L N 0.246 121.514 121.223 0.074 0.000 2.005 83 L HA -0.089 4.242 4.340 -0.016 0.000 0.207 83 L C 2.290 179.165 176.870 0.010 0.000 1.072 83 L CA 2.187 57.010 54.840 -0.029 0.000 0.744 83 L CB -0.734 41.168 42.059 -0.262 0.000 0.895 83 L HN 0.304 nan 8.230 nan 0.000 0.433 84 L N -1.202 120.035 121.223 0.022 0.000 2.042 84 L HA -0.256 4.075 4.340 -0.016 0.000 0.210 84 L C 2.418 179.366 176.870 0.129 0.000 1.076 84 L CA 2.114 56.996 54.840 0.069 0.000 0.749 84 L CB -1.085 41.017 42.059 0.073 0.000 0.893 84 L HN 0.525 nan 8.230 nan 0.000 0.432 85 Y N 0.455 120.814 120.300 0.099 0.000 2.070 85 Y HA -0.309 4.231 4.550 -0.016 0.000 0.280 85 Y C 2.777 178.728 175.900 0.085 0.000 1.148 85 Y CA 2.896 61.075 58.100 0.131 0.000 1.125 85 Y CB -1.010 37.599 38.460 0.247 0.000 0.975 85 Y HN 0.446 nan 8.280 nan 0.000 0.492 86 T N -1.083 113.453 114.554 -0.030 0.000 2.746 86 T HA -0.211 4.130 4.350 -0.016 0.000 0.267 86 T C 2.011 176.614 174.700 -0.161 0.000 1.039 86 T CA 1.782 63.786 62.100 -0.159 0.000 1.142 86 T CB -0.984 67.907 68.868 0.039 0.000 0.866 86 T HN 0.428 nan 8.240 nan 0.000 0.444 87 L N 0.854 122.023 121.223 -0.091 0.000 2.046 87 L HA -0.068 4.263 4.340 -0.016 0.000 0.208 87 L C 3.215 179.994 176.870 -0.153 0.000 1.077 87 L CA 1.687 56.458 54.840 -0.115 0.000 0.747 87 L CB -1.135 40.883 42.059 -0.068 0.000 0.896 87 L HN 0.337 nan 8.230 nan 0.000 0.432 88 T N -0.752 113.746 114.554 -0.093 0.000 2.777 88 T HA -0.221 4.120 4.350 -0.016 0.000 0.266 88 T C 1.914 176.548 174.700 -0.111 0.000 1.040 88 T CA 1.291 63.371 62.100 -0.033 0.000 1.141 88 T CB -0.105 68.819 68.868 0.093 0.000 0.868 88 T HN 0.220 nan 8.240 nan 0.000 0.444 89 K N 1.196 121.457 120.400 -0.233 0.000 2.103 89 K HA -0.152 4.158 4.320 -0.016 0.000 0.207 89 K C 2.355 178.860 176.600 -0.158 0.000 1.048 89 K CA 1.376 57.515 56.287 -0.246 0.000 0.930 89 K CB -0.076 32.133 32.500 -0.484 0.000 0.716 89 K HN 0.232 nan 8.250 nan 0.000 0.444 90 K N -0.019 120.282 120.400 -0.164 0.000 2.025 90 K HA -0.099 4.212 4.320 -0.016 0.000 0.207 90 K C 1.959 178.520 176.600 -0.065 0.000 1.049 90 K CA 1.199 57.430 56.287 -0.094 0.000 0.933 90 K CB -0.172 32.266 32.500 -0.102 0.000 0.714 90 K HN 0.191 nan 8.250 nan 0.000 0.438 91 A N 1.460 124.111 122.820 -0.282 0.000 1.930 91 A HA -0.164 4.146 4.320 -0.016 0.000 0.217 91 A C 1.749 179.157 177.584 -0.294 0.000 1.175 91 A CA 1.582 53.274 52.037 -0.574 0.000 0.627 91 A CB -0.479 17.565 19.000 -1.593 0.000 0.815 91 A HN 0.500 nan 8.150 nan 0.000 0.443 92 E N -0.515 119.642 120.200 -0.071 0.000 2.219 92 E HA -0.254 4.086 4.350 -0.016 0.000 0.198 92 E C 1.817 178.478 176.600 0.102 0.000 0.998 92 E CA 1.430 57.947 56.400 0.196 0.000 0.818 92 E CB -0.109 29.675 29.700 0.140 0.000 0.741 92 E HN 0.512 nan 8.360 nan 0.000 0.477 93 K N -0.155 120.240 120.400 -0.008 0.000 2.439 93 K HA -0.110 4.200 4.320 -0.016 0.000 0.197 93 K C 0.766 177.165 176.600 -0.336 0.000 1.041 93 K CA 1.025 57.200 56.287 -0.187 0.000 0.970 93 K CB 0.082 32.393 32.500 -0.315 0.000 0.773 93 K HN 0.195 nan 8.250 nan 0.000 0.479 94 Y N -1.732 118.558 120.300 -0.016 0.000 2.472 94 Y HA 0.187 4.727 4.550 -0.016 0.000 0.288 94 Y C 1.208 177.153 175.900 0.075 0.000 1.154 94 Y CA 0.099 58.201 58.100 0.003 0.000 1.238 94 Y CB 0.271 38.699 38.460 -0.054 0.000 1.287 94 Y HN 0.199 nan 8.280 nan 0.000 0.524 95 C N -1.676 117.832 119.300 0.346 0.000 3.335 95 C HA 0.471 4.922 4.460 -0.016 0.000 0.356 95 C C -0.291 174.879 174.990 0.301 0.000 1.570 95 C CA -1.526 57.667 59.018 0.291 0.000 1.271 95 C CB 1.078 28.986 27.740 0.280 0.000 1.873 95 C HN 0.356 nan 8.230 nan 0.000 0.439 96 E N 1.449 121.738 120.200 0.149 0.000 2.442 96 E HA 0.068 4.409 4.350 -0.016 0.000 0.262 96 E C -0.567 175.887 176.600 -0.244 0.000 1.004 96 E CA 0.253 56.661 56.400 0.013 0.000 0.928 96 E CB 0.400 30.102 29.700 0.004 0.000 0.937 96 E HN 0.578 nan 8.360 nan 0.000 0.446 97 N N 4.387 122.855 118.700 -0.386 0.000 2.424 97 N HA 0.116 4.846 4.740 -0.016 0.000 0.271 97 N C 0.321 175.529 175.510 -0.503 0.000 0.985 97 N CA -0.222 52.293 53.050 -0.891 0.000 0.921 97 N CB 0.895 39.073 38.487 -0.515 0.000 1.149 97 N HN 0.537 nan 8.380 nan 0.000 0.492 98 L N 1.415 122.310 121.223 -0.547 0.000 2.554 98 L HA 0.272 4.603 4.340 -0.016 0.000 0.226 98 L C 1.398 178.156 176.870 -0.186 0.000 1.137 98 L CA 0.020 54.687 54.840 -0.288 0.000 0.863 98 L CB -0.237 41.624 42.059 -0.330 0.000 0.985 98 L HN 0.484 nan 8.230 nan 0.000 0.451 99 G N -0.979 107.686 108.800 -0.225 0.000 2.828 99 G HA2 0.388 4.339 3.960 -0.016 0.000 0.244 99 G HA3 0.388 4.339 3.960 -0.016 0.000 0.244 99 G C -0.539 174.341 174.900 -0.033 0.000 1.365 99 G CA -0.314 44.742 45.100 -0.074 0.000 1.041 99 G HN -0.022 nan 8.290 nan 0.000 0.560 100 S N -0.415 115.304 115.700 0.031 0.000 2.592 100 S HA 0.439 4.900 4.470 -0.016 0.000 0.271 100 S C 0.858 175.502 174.600 0.074 0.000 1.326 100 S CA -0.350 57.879 58.200 0.049 0.000 1.024 100 S CB 1.176 64.415 63.200 0.066 0.000 0.921 100 S HN 0.979 nan 8.310 nan 0.000 0.527 101 S N 1.390 117.134 115.700 0.073 0.000 2.579 101 S HA 0.094 4.555 4.470 -0.016 0.000 0.275 101 S C 1.456 176.130 174.600 0.124 0.000 1.345 101 S CA -0.118 58.138 58.200 0.093 0.000 1.031 101 S CB 0.783 64.027 63.200 0.074 0.000 0.892 101 S HN 0.787 nan 8.310 nan 0.000 0.529 102 S N 1.972 117.743 115.700 0.118 0.000 2.399 102 S HA -0.210 4.251 4.470 -0.016 0.000 0.231 102 S C 1.852 176.636 174.600 0.306 0.000 1.022 102 S CA 0.892 59.179 58.200 0.145 0.000 0.983 102 S CB -0.652 62.491 63.200 -0.096 0.000 0.803 102 S HN 0.837 nan 8.310 nan 0.000 0.480 103 R N 1.639 122.259 120.500 0.200 0.000 2.083 103 R HA -0.062 4.268 4.340 -0.016 0.000 0.237 103 R C 2.487 178.871 176.300 0.140 0.000 1.137 103 R CA 1.517 57.719 56.100 0.170 0.000 0.951 103 R CB -0.851 29.509 30.300 0.100 0.000 0.851 103 R HN 0.516 nan 8.270 nan 0.000 0.434 104 A N 0.831 123.721 122.820 0.118 0.000 1.930 104 A HA -0.089 4.222 4.320 -0.016 0.000 0.217 104 A C 2.159 179.813 177.584 0.117 0.000 1.175 104 A CA 1.259 53.351 52.037 0.092 0.000 0.627 104 A CB -0.427 18.615 19.000 0.070 0.000 0.815 104 A HN 0.382 nan 8.150 nan 0.000 0.443 105 I N -0.180 120.494 120.570 0.173 0.000 2.361 105 I HA -0.253 3.908 4.170 -0.016 0.000 0.251 105 I C 2.856 179.111 176.117 0.230 0.000 1.133 105 I CA 0.863 62.286 61.300 0.205 0.000 1.413 105 I CB -0.261 37.892 38.000 0.256 0.000 1.073 105 I HN 0.359 nan 8.210 nan 0.000 0.424 106 A N 0.335 123.293 122.820 0.231 0.000 1.972 106 A HA -0.118 4.192 4.320 -0.016 0.000 0.219 106 A C 2.400 180.044 177.584 0.100 0.000 1.169 106 A CA 1.532 53.595 52.037 0.043 0.000 0.635 106 A CB -0.659 18.216 19.000 -0.208 0.000 0.810 106 A HN 0.254 nan 8.150 nan 0.000 0.446 107 V N 0.154 120.116 119.914 0.080 0.000 2.346 107 V HA -0.165 3.946 4.120 -0.016 0.000 0.244 107 V C 2.930 179.060 176.094 0.059 0.000 1.037 107 V CA 2.243 64.577 62.300 0.057 0.000 1.029 107 V CB -1.187 30.654 31.823 0.028 0.000 0.663 107 V HN 0.797 nan 8.190 nan 0.000 0.454 108 T N -2.718 111.873 114.554 0.061 0.000 2.962 108 T HA -0.115 4.226 4.350 -0.016 0.000 0.270 108 T C 1.823 176.542 174.700 0.031 0.000 1.088 108 T CA 1.549 63.676 62.100 0.045 0.000 1.127 108 T CB -0.265 68.631 68.868 0.046 0.000 0.883 108 T HN 0.348 nan 8.240 nan 0.000 0.493 109 S N 1.143 116.865 115.700 0.037 0.000 2.461 109 S HA 0.041 4.502 4.470 -0.016 0.000 0.228 109 S C 0.673 175.190 174.600 -0.139 0.000 1.005 109 S CA 0.343 58.506 58.200 -0.062 0.000 0.942 109 S CB -0.195 62.959 63.200 -0.077 0.000 0.776 109 S HN 0.604 nan 8.310 nan 0.000 0.514 110 D N 1.145 121.541 120.400 -0.007 0.000 2.427 110 D HA 0.234 4.864 4.640 -0.016 0.000 0.226 110 D C 0.490 176.843 176.300 0.087 0.000 1.076 110 D CA -0.223 53.801 54.000 0.040 0.000 0.849 110 D CB 0.814 41.728 40.800 0.190 0.000 1.052 110 D HN 0.010 nan 8.370 nan 0.000 0.515 111 K N 2.572 123.021 120.400 0.080 0.000 2.152 111 K HA -0.146 4.165 4.320 -0.016 0.000 0.206 111 K C 1.735 178.465 176.600 0.217 0.000 1.048 111 K CA 0.821 57.180 56.287 0.120 0.000 0.933 111 K CB 0.243 32.802 32.500 0.098 0.000 0.721 111 K HN 0.608 nan 8.250 nan 0.000 0.447 112 W N 2.151 123.491 121.300 0.066 0.000 2.409 112 W HA -0.158 4.493 4.660 -0.014 0.000 0.299 112 W C 1.387 177.994 176.519 0.148 0.000 1.203 112 W CA 0.991 58.405 57.345 0.115 0.000 1.298 112 W CB 0.238 29.744 29.460 0.077 0.000 1.127 112 W HN 0.045 nan 8.180 nan 0.000 0.528 113 E N 0.824 121.060 120.200 0.060 0.000 2.106 113 E HA -0.212 4.129 4.350 -0.016 0.000 0.192 113 E C 2.058 178.597 176.600 -0.101 0.000 0.984 113 E CA 1.056 57.415 56.400 -0.068 0.000 0.806 113 E CB -0.853 28.874 29.700 0.045 0.000 0.750 113 E HN 0.296 nan 8.360 nan 0.000 0.458 114 L N 0.605 121.818 121.223 -0.017 0.000 2.046 114 L HA -0.184 4.146 4.340 -0.016 0.000 0.208 114 L C 2.360 179.202 176.870 -0.047 0.000 1.077 114 L CA 1.553 56.383 54.840 -0.016 0.000 0.747 114 L CB -0.856 41.223 42.059 0.032 0.000 0.896 114 L HN 0.097 nan 8.230 nan 0.000 0.432 115 Y N 0.742 120.939 120.300 -0.173 0.000 2.097 115 Y HA -0.278 4.263 4.550 -0.016 0.000 0.282 115 Y C 2.341 178.062 175.900 -0.298 0.000 1.152 115 Y CA 2.218 60.187 58.100 -0.219 0.000 1.136 115 Y CB -0.359 37.939 38.460 -0.270 0.000 0.975 115 Y HN 0.201 nan 8.280 nan 0.000 0.498 116 K N -0.199 119.793 120.400 -0.680 0.000 2.147 116 K HA -0.186 4.125 4.320 -0.016 0.000 0.205 116 K C 2.098 178.449 176.600 -0.415 0.000 1.049 116 K CA 1.488 57.364 56.287 -0.686 0.000 0.936 116 K CB -0.146 32.020 32.500 -0.556 0.000 0.722 116 K HN 0.121 nan 8.250 nan 0.000 0.446 117 K N 1.363 121.593 120.400 -0.283 0.000 2.062 117 K HA -0.021 4.289 4.320 -0.016 0.000 0.205 117 K C 1.736 178.235 176.600 -0.169 0.000 1.051 117 K CA 1.041 57.220 56.287 -0.179 0.000 0.941 117 K CB 0.074 32.507 32.500 -0.111 0.000 0.719 117 K HN 0.044 nan 8.250 nan 0.000 0.440 118 L N 0.461 121.576 121.223 -0.179 0.000 2.298 118 L HA 0.084 4.415 4.340 -0.016 0.000 0.209 118 L C 2.254 179.023 176.870 -0.167 0.000 1.084 118 L CA 0.545 55.304 54.840 -0.136 0.000 0.816 118 L CB -0.477 41.538 42.059 -0.072 0.000 0.967 118 L HN 0.153 nan 8.230 nan 0.000 0.460 119 R N 1.116 121.444 120.500 -0.286 0.000 2.153 119 R HA -0.179 4.152 4.340 -0.016 0.000 0.252 119 R C 1.783 177.980 176.300 -0.172 0.000 1.158 119 R CA 1.852 57.787 56.100 -0.275 0.000 0.975 119 R CB -1.154 28.814 30.300 -0.554 0.000 0.871 119 R HN 0.292 nan 8.270 nan 0.000 0.450 120 G N -0.361 108.339 108.800 -0.167 0.000 3.088 120 G HA2 0.019 3.969 3.960 -0.016 0.000 0.217 120 G HA3 0.019 3.969 3.960 -0.016 0.000 0.217 120 G C 0.817 175.663 174.900 -0.090 0.000 1.159 120 G CA -0.253 44.778 45.100 -0.114 0.000 0.760 120 G HN 0.293 nan 8.290 nan 0.000 0.550 121 E N -0.833 119.312 120.200 -0.092 0.000 2.453 121 E HA 0.240 4.581 4.350 -0.016 0.000 0.211 121 E C -0.215 176.345 176.600 -0.067 0.000 0.897 121 E CA 0.131 56.488 56.400 -0.072 0.000 1.063 121 E CB 1.691 31.350 29.700 -0.069 0.000 1.080 121 E HN 0.167 nan 8.360 nan 0.000 0.512 122 V N 0.979 120.849 119.914 -0.073 0.000 3.204 122 V HA 0.202 4.313 4.120 -0.016 0.000 0.298 122 V C -1.678 174.363 176.094 -0.090 0.000 1.328 122 V CA -0.832 61.425 62.300 -0.073 0.000 1.035 122 V CB 2.479 34.269 31.823 -0.054 0.000 1.095 122 V HN -0.028 nan 8.190 nan 0.000 0.442 123 Q N 2.414 122.133 119.800 -0.135 0.000 2.271 123 Q HA 0.514 4.845 4.340 -0.016 0.000 0.273 123 Q C -0.704 175.210 176.000 -0.144 0.000 1.051 123 Q CA 0.634 56.305 55.803 -0.220 0.000 0.901 123 Q CB 0.949 29.425 28.738 -0.438 0.000 1.174 123 Q HN 1.171 nan 8.270 nan 0.000 0.385 124 V N 2.051 121.952 119.914 -0.021 0.000 3.040 124 V HA 0.855 4.965 4.120 -0.016 0.000 0.312 124 V C -2.595 173.682 176.094 0.305 0.000 1.115 124 V CA -2.402 59.992 62.300 0.157 0.000 0.998 124 V CB 1.874 33.806 31.823 0.183 0.000 1.042 124 V HN 0.821 nan 8.190 nan 0.000 0.433 125 P HA 0.263 nan 4.420 nan 0.000 0.276 125 P C -0.748 176.655 177.300 0.172 0.000 1.244 125 P CA -0.291 62.972 63.100 0.273 0.000 0.801 125 P CB 0.628 32.402 31.700 0.124 0.000 1.006 126 Q N 0.338 120.218 119.800 0.133 0.000 2.286 126 Q HA 0.164 4.494 4.340 -0.016 0.000 0.290 126 Q C -0.150 175.800 176.000 -0.084 0.000 1.049 126 Q CA 0.913 56.753 55.803 0.062 0.000 0.923 126 Q CB -0.008 28.770 28.738 0.066 0.000 1.183 126 Q HN 0.429 nan 8.270 nan 0.000 0.383 127 T N 1.299 115.646 114.554 -0.345 0.000 2.912 127 T HA 0.553 4.893 4.350 -0.016 0.000 0.299 127 T C -0.922 173.629 174.700 -0.249 0.000 1.052 127 T CA -0.656 61.167 62.100 -0.461 0.000 0.996 127 T CB 1.910 70.220 68.868 -0.931 0.000 1.070 127 T HN 0.494 nan 8.240 nan 0.000 0.465 128 S N 0.705 116.362 115.700 -0.071 0.000 2.656 128 S HA 0.577 5.037 4.470 -0.016 0.000 0.273 128 S C -0.370 174.041 174.600 -0.316 0.000 1.168 128 S CA -0.720 57.430 58.200 -0.084 0.000 0.817 128 S CB 1.017 64.134 63.200 -0.140 0.000 1.146 128 S HN 0.622 nan 8.310 nan 0.000 0.475 129 L N 1.121 122.044 121.223 -0.501 0.000 2.607 129 L HA 0.435 4.766 4.340 -0.016 0.000 0.228 129 L C 0.881 177.581 176.870 -0.285 0.000 1.123 129 L CA 0.214 54.756 54.840 -0.497 0.000 0.890 129 L CB 0.028 41.682 42.059 -0.675 0.000 1.103 129 L HN 0.378 nan 8.230 nan 0.000 0.468 130 R N -0.865 119.483 120.500 -0.254 0.000 2.855 130 R HA 0.444 4.775 4.340 -0.016 0.000 0.266 130 R C -2.596 173.520 176.300 -0.308 0.000 1.034 130 R CA -1.954 54.020 56.100 -0.209 0.000 0.944 130 R CB 1.205 31.411 30.300 -0.156 0.000 1.219 130 R HN -0.305 nan 8.270 nan 0.000 0.474 131 P HA -0.027 nan 4.420 nan 0.000 0.265 131 P C -0.806 176.152 177.300 -0.570 0.000 1.187 131 P CA 0.490 63.257 63.100 -0.555 0.000 0.766 131 P CB 0.466 32.089 31.700 -0.128 0.000 0.820 132 L N 2.536 123.189 121.223 -0.950 0.000 2.352 132 L HA 0.289 4.620 4.340 -0.016 0.000 0.269 132 L C 1.374 178.201 176.870 -0.071 0.000 1.034 132 L CA -0.493 54.109 54.840 -0.396 0.000 0.806 132 L CB 0.948 42.805 42.059 -0.336 0.000 1.244 132 L HN 0.319 nan 8.230 nan 0.000 0.447 133 D N -0.076 120.329 120.400 0.009 0.000 2.194 133 D HA -0.042 4.588 4.640 -0.016 0.000 0.204 133 D C 0.739 177.116 176.300 0.127 0.000 0.964 133 D CA 0.602 54.645 54.000 0.072 0.000 0.846 133 D CB 0.100 40.926 40.800 0.043 0.000 0.962 133 D HN 0.612 nan 8.370 nan 0.000 0.490 134 C N 0.982 120.365 119.300 0.138 0.000 2.580 134 C HA 0.385 4.836 4.460 -0.016 0.000 0.371 134 C C 0.829 175.980 174.990 0.268 0.000 1.308 134 C CA -1.590 57.525 59.018 0.162 0.000 2.428 134 C CB 0.685 28.506 27.740 0.134 0.000 2.529 134 C HN 0.067 nan 8.230 nan 0.000 0.657 135 K N 1.298 121.820 120.400 0.203 0.000 2.472 135 K HA 0.304 4.614 4.320 -0.016 0.000 0.280 135 K C -0.578 176.225 176.600 0.337 0.000 1.028 135 K CA 0.325 56.727 56.287 0.191 0.000 1.045 135 K CB -0.007 32.577 32.500 0.138 0.000 0.902 135 K HN 0.761 nan 8.250 nan 0.000 0.478 136 F N 3.520 123.579 119.950 0.181 0.000 2.643 136 F HA 0.610 5.128 4.527 -0.016 0.000 0.314 136 F C -1.032 174.888 175.800 0.201 0.000 1.096 136 F CA -1.381 56.729 58.000 0.183 0.000 0.953 136 F CB 0.907 39.964 39.000 0.095 0.000 1.345 136 F HN 0.356 nan 8.300 nan 0.000 0.468 137 I N 1.046 121.731 120.570 0.191 0.000 3.002 137 I HA 0.764 4.924 4.170 -0.016 0.000 0.310 137 I C -0.924 175.262 176.117 0.115 0.000 1.087 137 I CA -1.458 59.778 61.300 -0.106 0.000 1.017 137 I CB 2.347 40.107 38.000 -0.400 0.000 1.226 137 I HN 0.899 nan 8.210 nan 0.000 0.443 138 I N 1.136 121.707 120.570 0.002 0.000 2.607 138 I HA 0.705 4.866 4.170 -0.016 0.000 0.305 138 I C -0.866 175.301 176.117 0.084 0.000 0.995 138 I CA -0.540 60.835 61.300 0.126 0.000 1.148 138 I CB 1.953 40.031 38.000 0.131 0.000 1.323 138 I HN 0.805 nan 8.210 nan 0.000 0.461 139 K N 2.604 123.103 120.400 0.166 0.000 2.562 139 K HA 0.584 4.894 4.320 -0.016 0.000 0.267 139 K C -3.328 173.201 176.600 -0.119 0.000 0.938 139 K CA -1.787 54.541 56.287 0.069 0.000 0.840 139 K CB 1.676 34.181 32.500 0.008 0.000 1.390 139 K HN 0.237 nan 8.250 nan 0.000 0.428 140 P HA 0.100 nan 4.420 nan 0.000 0.266 140 P C 0.132 177.269 177.300 -0.273 0.000 1.195 140 P CA -0.229 62.489 63.100 -0.637 0.000 0.768 140 P CB 0.538 31.969 31.700 -0.448 0.000 0.838 141 R N 0.750 121.124 120.500 -0.211 0.000 2.127 141 R HA -0.065 4.265 4.340 -0.016 0.000 0.238 141 R C 0.822 177.051 176.300 -0.118 0.000 1.134 141 R CA 1.577 57.631 56.100 -0.077 0.000 0.975 141 R CB -0.441 29.851 30.300 -0.013 0.000 0.865 141 R HN 0.595 nan 8.270 nan 0.000 0.447 142 T N -1.832 112.602 114.554 -0.200 0.000 2.847 142 T HA 0.733 5.074 4.350 -0.016 0.000 0.291 142 T C -0.834 173.740 174.700 -0.211 0.000 0.998 142 T CA -0.597 61.339 62.100 -0.274 0.000 0.967 142 T CB 2.019 70.590 68.868 -0.496 0.000 0.954 142 T HN 0.185 nan 8.240 nan 0.000 0.441 143 A N 2.383 125.107 122.820 -0.160 0.000 2.596 143 A HA 0.569 4.880 4.320 -0.016 0.000 0.305 143 A C 0.295 177.833 177.584 -0.077 0.000 1.032 143 A CA -0.738 51.231 52.037 -0.113 0.000 0.776 143 A CB -0.150 18.790 19.000 -0.100 0.000 1.253 143 A HN 1.800 nan 8.150 nan 0.000 0.402 150 G N 3.264 111.658 108.800 -0.676 0.000 2.324 150 G HA2 0.464 4.415 3.960 -0.016 0.000 0.293 150 G HA3 0.464 4.415 3.960 -0.016 0.000 0.293 150 G C -1.768 172.728 174.900 -0.674 0.000 1.297 150 G CA -0.911 43.634 45.100 -0.925 0.000 0.853 150 G HN 0.228 nan 8.290 nan 0.000 0.535 151 F N 0.890 120.657 119.950 -0.305 0.000 2.429 151 F HA 0.724 5.242 4.527 -0.016 0.000 0.348 151 F C 1.042 176.709 175.800 -0.223 0.000 1.109 151 F CA 0.098 57.926 58.000 -0.287 0.000 1.232 151 F CB 1.819 40.699 39.000 -0.200 0.000 1.157 151 F HN 0.490 nan 8.300 nan 0.000 0.564 152 S N 1.126 116.788 115.700 -0.064 0.000 2.548 152 S HA 0.277 4.738 4.470 -0.016 0.000 0.278 152 S C -0.209 174.368 174.600 -0.038 0.000 1.150 152 S CA -0.782 57.393 58.200 -0.041 0.000 0.907 152 S CB 0.952 64.137 63.200 -0.024 0.000 1.108 152 S HN 0.564 nan 8.310 nan 0.000 0.459 153 D N 1.622 122.025 120.400 0.005 0.000 2.183 153 D HA 0.099 4.730 4.640 -0.016 0.000 0.203 153 D C 0.449 176.844 176.300 0.158 0.000 0.969 153 D CA 1.188 55.227 54.000 0.064 0.000 0.842 153 D CB 0.245 41.060 40.800 0.026 0.000 0.957 153 D HN 0.427 nan 8.370 nan 0.000 0.484 154 E N -0.130 120.129 120.200 0.100 0.000 2.281 154 E HA 0.409 4.749 4.350 -0.016 0.000 0.262 154 E C -0.731 175.910 176.600 0.069 0.000 0.933 154 E CA -0.849 55.598 56.400 0.078 0.000 0.809 154 E CB 2.426 32.136 29.700 0.017 0.000 1.242 154 E HN -0.243 nan 8.360 nan 0.000 0.418 155 V N 3.808 123.736 119.914 0.024 0.000 2.311 155 V HA 0.243 4.353 4.120 -0.016 0.000 0.275 155 V C -1.866 174.193 176.094 -0.058 0.000 1.022 155 V CA -1.437 60.858 62.300 -0.008 0.000 0.830 155 V CB 0.909 32.713 31.823 -0.032 0.000 1.012 155 V HN 0.485 nan 8.190 nan 0.000 0.452 156 P HA 0.217 nan 4.420 nan 0.000 0.272 156 P C -0.608 176.683 177.300 -0.014 0.000 1.230 156 P CA -0.492 62.534 63.100 -0.124 0.000 0.788 156 P CB 0.850 32.385 31.700 -0.275 0.000 0.949 157 D N 0.006 120.412 120.400 0.010 0.000 2.493 157 D HA 0.318 4.949 4.640 -0.016 0.000 0.240 157 D C 1.532 177.900 176.300 0.114 0.000 1.142 157 D CA 1.799 55.820 54.000 0.034 0.000 0.872 157 D CB -0.331 40.480 40.800 0.018 0.000 1.173 157 D HN 0.714 nan 8.370 nan 0.000 0.467 158 G N 1.020 109.867 108.800 0.078 0.000 2.175 158 G HA2 -0.237 3.714 3.960 -0.016 0.000 0.244 158 G HA3 -0.237 3.714 3.960 -0.016 0.000 0.244 158 G C 0.080 174.998 174.900 0.030 0.000 0.982 158 G CA -0.063 45.076 45.100 0.065 0.000 0.641 158 G HN 0.625 nan 8.290 nan 0.000 0.527 159 H N -0.123 118.921 119.070 -0.042 0.000 2.676 159 H HA 0.799 5.345 4.556 -0.016 0.000 0.352 159 H C 0.731 176.022 175.328 -0.060 0.000 1.193 159 H CA -0.071 55.956 56.048 -0.034 0.000 1.243 159 H CB 1.487 31.237 29.762 -0.020 0.000 1.751 159 H HN 0.579 nan 8.280 nan 0.000 0.567 160 I N -1.226 119.399 120.570 0.091 0.000 2.846 160 I HA 0.867 5.028 4.170 -0.016 0.000 0.307 160 I C -0.778 175.369 176.117 0.050 0.000 1.053 160 I CA -1.445 59.866 61.300 0.018 0.000 1.050 160 I CB 2.290 40.336 38.000 0.076 0.000 1.239 160 I HN 0.560 nan 8.210 nan 0.000 0.439 161 A N 3.357 126.158 122.820 -0.032 0.000 2.317 161 A HA 0.704 5.014 4.320 -0.016 0.000 0.327 161 A C -0.669 176.915 177.584 -0.000 0.000 1.178 161 A CA -0.464 51.558 52.037 -0.026 0.000 0.817 161 A CB 1.333 20.080 19.000 -0.421 0.000 1.189 161 A HN 0.830 nan 8.150 nan 0.000 0.489 162 Q N 1.487 121.375 119.800 0.148 0.000 2.271 162 Q HA 0.292 4.623 4.340 -0.016 0.000 0.268 162 Q C -0.669 175.456 176.000 0.209 0.000 1.021 162 Q CA -0.493 55.375 55.803 0.108 0.000 0.802 162 Q CB 1.505 30.290 28.738 0.079 0.000 1.282 162 Q HN 0.899 nan 8.270 nan 0.000 0.431 163 E N 3.659 123.953 120.200 0.157 0.000 2.608 163 E HA -0.097 4.243 4.350 -0.016 0.000 0.259 163 E C -1.280 175.425 176.600 0.174 0.000 0.951 163 E CA 0.042 56.556 56.400 0.189 0.000 0.945 163 E CB 0.449 30.212 29.700 0.105 0.000 0.916 163 E HN 0.453 nan 8.360 nan 0.000 0.477 164 F N 6.357 126.366 119.950 0.098 0.000 2.445 164 F HA 0.250 4.768 4.527 -0.014 0.000 0.359 164 F C -0.449 175.344 175.800 -0.012 0.000 1.101 164 F CA -0.793 57.249 58.000 0.071 0.000 1.177 164 F CB 0.460 39.552 39.000 0.153 0.000 1.110 164 F HN 0.324 nan 8.300 nan 0.000 0.522 165 I N 5.790 125.940 120.570 -0.701 0.000 2.321 165 I HA 0.188 4.348 4.170 -0.016 0.000 0.291 165 I C -0.076 175.608 176.117 -0.721 0.000 0.998 165 I CA -0.494 60.434 61.300 -0.619 0.000 1.227 165 I CB 1.140 38.770 38.000 -0.617 0.000 1.368 165 I HN 0.618 nan 8.210 nan 0.000 0.466 166 E N 4.757 124.755 120.200 -0.338 0.000 2.167 166 E HA 0.592 4.933 4.350 -0.016 0.000 0.284 166 E C -0.001 176.549 176.600 -0.084 0.000 1.016 166 E CA -0.285 56.044 56.400 -0.118 0.000 0.817 166 E CB 1.056 30.827 29.700 0.119 0.000 1.080 166 E HN 0.906 nan 8.360 nan 0.000 0.397 167 G N 3.409 112.178 108.800 -0.052 0.000 2.336 167 G HA2 0.076 4.027 3.960 -0.016 0.000 0.286 167 G HA3 0.076 4.027 3.960 -0.016 0.000 0.286 167 G C -1.008 173.913 174.900 0.036 0.000 1.269 167 G CA -1.001 44.109 45.100 0.018 0.000 0.873 167 G HN 0.514 nan 8.290 nan 0.000 0.494 168 I N 1.456 122.083 120.570 0.096 0.000 2.517 168 I HA 0.130 4.290 4.170 -0.016 0.000 0.285 168 I C -0.217 175.942 176.117 0.069 0.000 1.106 168 I CA -0.280 61.068 61.300 0.080 0.000 1.402 168 I CB 0.494 38.551 38.000 0.095 0.000 1.399 168 I HN 0.241 nan 8.210 nan 0.000 0.535 169 N N 7.552 126.271 118.700 0.031 0.000 2.419 169 N HA 0.631 5.362 4.740 -0.016 0.000 0.264 169 N C -0.842 174.707 175.510 0.065 0.000 1.031 169 N CA -0.173 52.892 53.050 0.024 0.000 0.951 169 N CB 0.981 39.441 38.487 -0.045 0.000 1.101 169 N HN 0.408 nan 8.380 nan 0.000 0.488 170 L N 0.064 121.348 121.223 0.101 0.000 2.322 170 L HA 0.736 5.066 4.340 -0.016 0.000 0.252 170 L C -0.387 176.571 176.870 0.147 0.000 1.055 170 L CA -0.999 53.912 54.840 0.119 0.000 0.849 170 L CB 1.943 44.063 42.059 0.101 0.000 1.446 170 L HN 0.532 nan 8.230 nan 0.000 0.416 171 S N -0.544 115.241 115.700 0.140 0.000 2.541 171 S HA 0.799 5.260 4.470 -0.016 0.000 0.271 171 S C -1.348 173.319 174.600 0.110 0.000 1.133 171 S CA -0.692 57.588 58.200 0.133 0.000 0.876 171 S CB 1.980 65.274 63.200 0.156 0.000 1.105 171 S HN 0.256 nan 8.310 nan 0.000 0.470 172 V N 2.369 122.328 119.914 0.074 0.000 2.448 172 V HA 0.566 4.677 4.120 -0.016 0.000 0.295 172 V C -0.156 175.938 176.094 0.000 0.000 1.025 172 V CA -0.610 61.718 62.300 0.045 0.000 0.859 172 V CB 1.796 33.629 31.823 0.018 0.000 0.988 172 V HN 0.981 nan 8.190 nan 0.000 0.431 173 S N 6.449 122.166 115.700 0.028 0.000 2.430 173 S HA 0.695 5.156 4.470 -0.016 0.000 0.289 173 S C -0.372 174.130 174.600 -0.164 0.000 1.143 173 S CA -0.387 57.762 58.200 -0.084 0.000 1.067 173 S CB 0.334 63.740 63.200 0.343 0.000 0.964 173 S HN 0.488 nan 8.310 nan 0.000 0.485 174 L N 2.111 123.136 121.223 -0.328 0.000 2.341 174 L HA 0.810 5.141 4.340 -0.016 0.000 0.267 174 L C -0.080 176.675 176.870 -0.192 0.000 1.009 174 L CA -1.050 53.671 54.840 -0.199 0.000 0.819 174 L CB 1.733 43.705 42.059 -0.146 0.000 1.323 174 L HN 0.618 nan 8.230 nan 0.000 0.425 175 A N 2.159 124.929 122.820 -0.083 0.000 2.267 175 A HA 0.670 4.980 4.320 -0.016 0.000 0.315 175 A C -0.682 176.883 177.584 -0.031 0.000 1.297 175 A CA -0.452 51.570 52.037 -0.025 0.000 0.865 175 A CB 0.772 19.771 19.000 -0.000 0.000 1.165 175 A HN 0.372 nan 8.150 nan 0.000 0.513 176 V N 3.310 123.210 119.914 -0.023 0.000 2.350 176 V HA 0.711 4.821 4.120 -0.016 0.000 0.276 176 V C 0.867 176.957 176.094 -0.007 0.000 1.028 176 V CA 0.695 62.983 62.300 -0.020 0.000 0.860 176 V CB 0.585 32.395 31.823 -0.022 0.000 0.990 176 V HN 1.159 nan 8.190 nan 0.000 0.453 177 G N 3.401 112.195 108.800 -0.010 0.000 3.255 177 G HA2 0.344 4.294 3.960 -0.016 0.000 0.161 177 G HA3 0.344 4.294 3.960 -0.016 0.000 0.161 177 G C 0.229 175.124 174.900 -0.008 0.000 1.173 177 G CA -0.107 44.989 45.100 -0.006 0.000 1.106 177 G HN 0.480 nan 8.290 nan 0.000 0.650 178 E N 0.679 120.874 120.200 -0.008 0.000 2.118 178 E HA 0.067 4.408 4.350 -0.016 0.000 0.195 178 E C 0.196 176.789 176.600 -0.012 0.000 0.992 178 E CA 1.421 57.816 56.400 -0.008 0.000 0.804 178 E CB 0.079 29.774 29.700 -0.008 0.000 0.741 178 E HN 0.367 nan 8.360 nan 0.000 0.458 179 D N -1.305 119.086 120.400 -0.015 0.000 2.614 179 D HA 0.348 4.979 4.640 -0.016 0.000 0.264 179 D C -0.819 175.468 176.300 -0.023 0.000 1.092 179 D CA -0.694 53.295 54.000 -0.019 0.000 1.071 179 D CB 2.172 42.959 40.800 -0.021 0.000 1.443 179 D HN -0.263 nan 8.370 nan 0.000 0.528 180 V N 0.953 120.851 119.914 -0.027 0.000 2.370 180 V HA 0.336 4.446 4.120 -0.016 0.000 0.283 180 V C 0.014 176.085 176.094 -0.040 0.000 1.023 180 V CA -0.540 61.739 62.300 -0.034 0.000 0.857 180 V CB 1.555 33.357 31.823 -0.034 0.000 0.985 180 V HN 0.337 nan 8.190 nan 0.000 0.443 181 K N 3.526 123.898 120.400 -0.046 0.000 2.324 181 K HA 0.523 4.834 4.320 -0.016 0.000 0.253 181 K C -0.789 175.770 176.600 -0.067 0.000 0.932 181 K CA -0.507 55.747 56.287 -0.054 0.000 0.799 181 K CB 1.687 34.155 32.500 -0.053 0.000 1.154 181 K HN 0.770 nan 8.250 nan 0.000 0.425 182 C N 6.385 125.640 119.300 -0.074 0.000 2.482 182 C HA 0.308 4.758 4.460 -0.016 0.000 0.378 182 C C 1.387 176.306 174.990 -0.119 0.000 1.284 182 C CA -0.514 58.453 59.018 -0.084 0.000 1.826 182 C CB -1.215 26.480 27.740 -0.074 0.000 2.473 182 C HN 0.963 nan 8.230 nan 0.000 0.562 183 L N 4.182 125.335 121.223 -0.117 0.000 2.316 183 L HA 0.260 4.591 4.340 -0.016 0.000 0.207 183 L C 1.091 177.765 176.870 -0.328 0.000 1.070 183 L CA 0.561 55.285 54.840 -0.193 0.000 0.820 183 L CB -0.319 41.708 42.059 -0.053 0.000 0.992 183 L HN 0.741 nan 8.230 nan 0.000 0.466 184 S N -1.195 114.415 115.700 -0.150 0.000 2.558 184 S HA 0.476 4.936 4.470 -0.016 0.000 0.277 184 S C -1.466 173.168 174.600 0.057 0.000 1.143 184 S CA -0.546 57.602 58.200 -0.085 0.000 0.865 184 S CB 1.790 64.972 63.200 -0.029 0.000 1.102 184 S HN -0.206 nan 8.310 nan 0.000 0.454 185 V N 4.196 124.156 119.914 0.078 0.000 2.409 185 V HA 0.529 4.639 4.120 -0.016 0.000 0.291 185 V C -0.614 175.557 176.094 0.129 0.000 1.020 185 V CA -0.730 61.622 62.300 0.086 0.000 0.848 185 V CB 1.180 33.028 31.823 0.043 0.000 0.990 185 V HN 0.887 nan 8.190 nan 0.000 0.430 186 N N 2.989 121.777 118.700 0.147 0.000 2.335 186 N HA 0.553 5.284 4.740 -0.016 0.000 0.304 186 N C -0.886 174.697 175.510 0.123 0.000 1.135 186 N CA -0.923 52.219 53.050 0.154 0.000 0.817 186 N CB 2.107 40.712 38.487 0.198 0.000 1.294 186 N HN 0.729 nan 8.380 nan 0.000 0.497 187 E N 0.964 121.227 120.200 0.105 0.000 2.216 187 E HA 0.126 4.467 4.350 -0.016 0.000 0.279 187 E C -0.988 175.673 176.600 0.101 0.000 0.997 187 E CA -0.727 55.724 56.400 0.086 0.000 0.817 187 E CB 0.629 30.364 29.700 0.058 0.000 1.096 187 E HN 0.352 nan 8.360 nan 0.000 0.393 188 Q N 3.462 123.320 119.800 0.097 0.000 2.282 188 Q HA 0.413 4.743 4.340 -0.016 0.000 0.260 188 Q C -0.420 175.584 176.000 0.008 0.000 0.964 188 Q CA -0.541 55.325 55.803 0.104 0.000 0.880 188 Q CB 1.808 30.637 28.738 0.152 0.000 1.286 188 Q HN 0.596 nan 8.270 nan 0.000 0.445 189 I N 3.824 124.400 120.570 0.010 0.000 2.328 189 I HA 0.379 4.540 4.170 -0.016 0.000 0.287 189 I C -0.114 175.954 176.117 -0.081 0.000 1.012 189 I CA -0.410 60.875 61.300 -0.024 0.000 1.195 189 I CB 0.846 38.853 38.000 0.011 0.000 1.350 189 I HN 0.348 nan 8.210 nan 0.000 0.464 190 I N 6.360 126.846 120.570 -0.139 0.000 2.412 190 I HA 0.363 4.523 4.170 -0.016 0.000 0.296 190 I C -0.151 175.890 176.117 -0.127 0.000 0.987 190 I CA -0.574 60.614 61.300 -0.188 0.000 1.180 190 I CB 1.712 39.544 38.000 -0.281 0.000 1.340 190 I HN 0.544 nan 8.210 nan 0.000 0.455 191 N N 5.214 123.851 118.700 -0.104 0.000 2.461 191 N HA 0.152 4.882 4.740 -0.016 0.000 0.284 191 N C -0.432 175.009 175.510 -0.115 0.000 1.049 191 N CA -0.309 52.681 53.050 -0.099 0.000 0.889 191 N CB 1.231 39.696 38.487 -0.038 0.000 1.365 191 N HN 0.673 nan 8.380 nan 0.000 0.499 192 N N 3.935 122.497 118.700 -0.231 0.000 2.738 192 N HA -0.241 4.489 4.740 -0.016 0.000 0.249 192 N C -0.807 174.628 175.510 -0.124 0.000 1.047 192 N CA 1.075 53.974 53.050 -0.253 0.000 0.707 192 N CB -1.771 36.684 38.487 -0.053 0.000 0.937 192 N HN 0.635 nan 8.380 nan 0.000 0.545 193 F N -3.571 116.349 119.950 -0.049 0.000 3.006 193 F HA -0.333 4.185 4.527 -0.016 0.000 0.289 193 F C 0.767 176.565 175.800 -0.004 0.000 0.772 193 F CA 1.394 59.368 58.000 -0.043 0.000 1.162 193 F CB -1.731 37.232 39.000 -0.063 0.000 1.382 193 F HN 0.391 nan 8.300 nan 0.000 0.406 194 R N -1.007 119.553 120.500 0.099 0.000 2.599 194 R HA 0.493 4.824 4.340 -0.016 0.000 0.295 194 R C -0.890 175.469 176.300 0.099 0.000 0.963 194 R CA -1.068 55.123 56.100 0.151 0.000 0.883 194 R CB 1.153 31.532 30.300 0.132 0.000 1.171 194 R HN -0.080 nan 8.270 nan 0.000 0.450 195 Y N 1.054 121.387 120.300 0.055 0.000 2.605 195 Y HA 0.040 4.580 4.550 -0.017 0.000 0.336 195 Y C 1.185 177.110 175.900 0.042 0.000 1.111 195 Y CA 0.163 58.291 58.100 0.047 0.000 1.422 195 Y CB 0.921 39.408 38.460 0.046 0.000 1.193 195 Y HN 0.791 nan 8.280 nan 0.000 0.526 196 A N 2.569 125.464 122.820 0.125 0.000 2.197 196 A HA 0.569 4.879 4.320 -0.016 0.000 0.210 196 A C 1.101 178.746 177.584 0.101 0.000 1.180 196 A CA 0.828 52.925 52.037 0.100 0.000 0.846 196 A CB -0.020 19.013 19.000 0.055 0.000 0.884 196 A HN 0.867 nan 8.150 nan 0.000 0.487 197 G N -2.538 106.329 108.800 0.112 0.000 2.441 197 G HA2 0.644 4.595 3.960 -0.016 0.000 0.294 197 G HA3 0.644 4.595 3.960 -0.016 0.000 0.294 197 G C -1.350 173.618 174.900 0.113 0.000 1.393 197 G CA 0.138 45.297 45.100 0.098 0.000 0.796 197 G HN 1.144 nan 8.290 nan 0.000 0.494 198 A N -1.103 121.772 122.820 0.091 0.000 2.556 198 A HA 0.865 5.176 4.320 -0.016 0.000 0.294 198 A C -1.368 176.255 177.584 0.067 0.000 1.091 198 A CA -0.623 51.472 52.037 0.097 0.000 0.704 198 A CB 2.051 21.120 19.000 0.115 0.000 1.300 198 A HN 1.627 nan 8.150 nan 0.000 0.406 199 V N 1.280 121.235 119.914 0.069 0.000 2.444 199 V HA 0.542 4.652 4.120 -0.016 0.000 0.294 199 V C -0.766 175.366 176.094 0.063 0.000 1.022 199 V CA -0.480 61.850 62.300 0.049 0.000 0.850 199 V CB 1.455 33.302 31.823 0.039 0.000 0.992 199 V HN 0.683 nan 8.190 nan 0.000 0.426 200 V N 7.633 127.571 119.914 0.042 0.000 2.407 200 V HA 0.466 4.576 4.120 -0.016 0.000 0.291 200 V C -2.170 173.899 176.094 -0.042 0.000 1.018 200 V CA -1.561 60.767 62.300 0.047 0.000 0.842 200 V CB 2.113 33.978 31.823 0.069 0.000 0.996 200 V HN 0.702 nan 8.190 nan 0.000 0.426 201 P HA 0.379 nan 4.420 nan 0.000 0.278 201 P C -0.357 176.990 177.300 0.078 0.000 1.266 201 P CA -0.336 62.837 63.100 0.123 0.000 0.807 201 P CB 1.252 33.060 31.700 0.180 0.000 1.094 202 A N 1.999 124.867 122.820 0.080 0.000 2.483 202 A HA 0.067 4.378 4.320 -0.016 0.000 0.238 202 A C 0.528 178.131 177.584 0.031 0.000 1.070 202 A CA -0.112 51.956 52.037 0.053 0.000 0.770 202 A CB -0.485 18.544 19.000 0.049 0.000 1.008 202 A HN 0.423 nan 8.150 nan 0.000 0.497 203 R N 1.386 121.899 120.500 0.021 0.000 3.657 203 R HA 0.354 4.685 4.340 -0.016 0.000 0.220 203 R C -0.313 175.984 176.300 -0.005 0.000 1.548 203 R CA 0.197 56.303 56.100 0.010 0.000 1.465 203 R CB -0.625 29.681 30.300 0.010 0.000 1.330 203 R HN 0.722 nan 8.270 nan 0.000 0.707 204 I N -2.802 117.758 120.570 -0.016 0.000 3.042 204 I HA 0.525 4.686 4.170 -0.016 0.000 0.310 204 I C 0.237 176.324 176.117 -0.050 0.000 1.117 204 I CA -1.289 59.984 61.300 -0.046 0.000 1.003 204 I CB 2.121 40.078 38.000 -0.072 0.000 1.228 204 I HN 0.114 nan 8.210 nan 0.000 0.443 205 S N 0.639 116.295 115.700 -0.072 0.000 2.589 205 S HA 0.063 4.524 4.470 -0.016 0.000 0.265 205 S C 0.543 175.105 174.600 -0.063 0.000 1.342 205 S CA 0.301 58.466 58.200 -0.060 0.000 1.005 205 S CB 1.283 64.444 63.200 -0.065 0.000 0.909 205 S HN 0.863 nan 8.310 nan 0.000 0.555 206 D N 0.362 120.736 120.400 -0.043 0.000 2.144 206 D HA -0.133 4.498 4.640 -0.016 0.000 0.199 206 D C 1.785 178.057 176.300 -0.046 0.000 0.984 206 D CA 1.462 55.439 54.000 -0.038 0.000 0.834 206 D CB -0.126 40.659 40.800 -0.025 0.000 0.955 206 D HN 0.723 nan 8.370 nan 0.000 0.465 207 E N -0.219 119.951 120.200 -0.049 0.000 2.047 207 E HA -0.110 4.231 4.350 -0.016 0.000 0.191 207 E C 2.039 178.592 176.600 -0.077 0.000 0.987 207 E CA 0.958 57.332 56.400 -0.044 0.000 0.799 207 E CB -0.459 29.224 29.700 -0.029 0.000 0.752 207 E HN 0.180 nan 8.360 nan 0.000 0.449 208 V N 1.236 121.055 119.914 -0.159 0.000 2.343 208 V HA -0.250 3.860 4.120 -0.016 0.000 0.247 208 V C 2.538 178.523 176.094 -0.180 0.000 1.051 208 V CA 2.150 64.259 62.300 -0.319 0.000 1.036 208 V CB -0.586 30.937 31.823 -0.499 0.000 0.654 208 V HN 0.330 nan 8.190 nan 0.000 0.451 209 K N 0.167 120.501 120.400 -0.110 0.000 2.009 209 K HA -0.221 4.090 4.320 -0.016 0.000 0.210 209 K C 2.410 178.991 176.600 -0.031 0.000 1.049 209 K CA 1.702 57.955 56.287 -0.056 0.000 0.929 209 K CB -0.163 32.312 32.500 -0.041 0.000 0.714 209 K HN 0.356 nan 8.250 nan 0.000 0.440 210 R N 0.610 121.093 120.500 -0.029 0.000 2.083 210 R HA -0.159 4.172 4.340 -0.016 0.000 0.237 210 R C 2.383 178.686 176.300 0.006 0.000 1.137 210 R CA 2.083 58.175 56.100 -0.014 0.000 0.951 210 R CB -0.260 30.032 30.300 -0.013 0.000 0.851 210 R HN 0.400 nan 8.270 nan 0.000 0.434 211 E N 0.050 120.264 120.200 0.023 0.000 2.051 211 E HA -0.159 4.182 4.350 -0.016 0.000 0.192 211 E C 2.067 178.718 176.600 0.084 0.000 0.991 211 E CA 1.362 57.804 56.400 0.072 0.000 0.799 211 E CB 0.006 29.799 29.700 0.156 0.000 0.748 211 E HN 0.095 nan 8.360 nan 0.000 0.449 212 V N 0.790 120.755 119.914 0.085 0.000 2.407 212 V HA -0.215 3.895 4.120 -0.016 0.000 0.248 212 V C 2.265 178.388 176.094 0.048 0.000 1.055 212 V CA 1.212 63.569 62.300 0.094 0.000 1.049 212 V CB -0.207 31.667 31.823 0.084 0.000 0.662 212 V HN 0.137 nan 8.190 nan 0.000 0.455 213 V N -0.233 119.694 119.914 0.022 0.000 2.358 213 V HA -0.260 3.850 4.120 -0.016 0.000 0.246 213 V C 2.423 178.517 176.094 0.000 0.000 1.047 213 V CA 2.214 64.516 62.300 0.003 0.000 1.035 213 V CB -0.513 31.302 31.823 -0.013 0.000 0.658 213 V HN 0.649 nan 8.190 nan 0.000 0.452 214 E N -0.054 120.149 120.200 0.005 0.000 2.085 214 E HA -0.257 4.084 4.350 -0.016 0.000 0.194 214 E C 2.164 178.763 176.600 -0.002 0.000 0.994 214 E CA 1.437 57.837 56.400 -0.001 0.000 0.801 214 E CB 0.042 29.744 29.700 0.004 0.000 0.743 214 E HN 0.537 nan 8.360 nan 0.000 0.453 215 E N -0.025 120.181 120.200 0.009 0.000 2.152 215 E HA -0.086 4.255 4.350 -0.016 0.000 0.192 215 E C 1.812 178.412 176.600 -0.000 0.000 0.983 215 E CA 0.859 57.259 56.400 -0.000 0.000 0.818 215 E CB -0.211 29.492 29.700 0.005 0.000 0.758 215 E HN 0.357 nan 8.360 nan 0.000 0.467 216 A N 0.974 123.798 122.820 0.007 0.000 1.898 216 A HA -0.115 4.196 4.320 -0.016 0.000 0.216 216 A C 2.576 180.152 177.584 -0.014 0.000 1.181 216 A CA 1.293 53.331 52.037 0.001 0.000 0.620 216 A CB -0.625 18.376 19.000 0.003 0.000 0.819 216 A HN 0.132 nan 8.150 nan 0.000 0.442 217 V N 0.004 119.907 119.914 -0.018 0.000 2.343 217 V HA -0.251 3.860 4.120 -0.016 0.000 0.247 217 V C 2.632 178.712 176.094 -0.023 0.000 1.051 217 V CA 2.247 64.532 62.300 -0.025 0.000 1.036 217 V CB -0.793 31.015 31.823 -0.025 0.000 0.654 217 V HN 0.628 nan 8.190 nan 0.000 0.451 218 R N -0.064 120.423 120.500 -0.022 0.000 2.105 218 R HA -0.192 4.139 4.340 -0.016 0.000 0.239 218 R C 2.286 178.570 176.300 -0.027 0.000 1.135 218 R CA 1.658 57.743 56.100 -0.026 0.000 0.967 218 R CB -0.385 29.898 30.300 -0.028 0.000 0.861 218 R HN 0.524 nan 8.270 nan 0.000 0.442 219 A N 0.396 123.202 122.820 -0.023 0.000 1.855 219 A HA -0.134 4.177 4.320 -0.016 0.000 0.215 219 A C 2.222 179.793 177.584 -0.022 0.000 1.191 219 A CA 1.751 53.775 52.037 -0.022 0.000 0.613 219 A CB -0.774 18.219 19.000 -0.010 0.000 0.829 219 A HN 0.327 nan 8.150 nan 0.000 0.442 220 V N -1.903 117.998 119.914 -0.022 0.000 2.626 220 V HA -0.173 3.938 4.120 -0.016 0.000 0.252 220 V C 1.685 177.767 176.094 -0.021 0.000 1.067 220 V CA 2.121 64.408 62.300 -0.021 0.000 1.081 220 V CB -1.089 30.717 31.823 -0.029 0.000 0.686 220 V HN 0.594 nan 8.190 nan 0.000 0.468 221 E N -0.394 119.792 120.200 -0.023 0.000 2.409 221 E HA -0.102 4.238 4.350 -0.016 0.000 0.198 221 E C 2.051 178.637 176.600 -0.023 0.000 1.024 221 E CA 1.269 57.656 56.400 -0.022 0.000 0.861 221 E CB -0.245 29.441 29.700 -0.023 0.000 0.788 221 E HN 0.738 nan 8.360 nan 0.000 0.521 222 C N 0.514 119.797 119.300 -0.027 0.000 2.464 222 C HA 0.027 4.478 4.460 -0.016 0.000 0.278 222 C C 1.186 176.159 174.990 -0.027 0.000 1.375 222 C CA -0.142 58.857 59.018 -0.032 0.000 1.761 222 C CB -0.058 27.657 27.740 -0.042 0.000 1.944 222 C HN 0.021 nan 8.230 nan 0.000 0.509 223 V N 2.587 122.490 119.914 -0.018 0.000 2.304 223 V HA 0.245 4.356 4.120 -0.016 0.000 0.269 223 V C -0.490 175.604 176.094 -0.001 0.000 1.036 223 V CA -0.222 62.073 62.300 -0.009 0.000 0.840 223 V CB 0.534 32.357 31.823 -0.001 0.000 1.036 223 V HN 0.308 nan 8.190 nan 0.000 0.466 224 E N 2.987 123.188 120.200 0.000 0.000 2.384 224 E HA 0.485 4.826 4.350 -0.016 0.000 0.266 224 E C 1.198 177.809 176.600 0.018 0.000 1.012 224 E CA 1.220 57.624 56.400 0.006 0.000 0.901 224 E CB 0.757 30.460 29.700 0.004 0.000 0.967 224 E HN 0.886 nan 8.360 nan 0.000 0.435 225 G N 2.147 110.959 108.800 0.019 0.000 2.259 225 G HA2 -0.239 3.712 3.960 -0.016 0.000 0.217 225 G HA3 -0.239 3.712 3.960 -0.016 0.000 0.217 225 G C 0.128 175.046 174.900 0.030 0.000 1.001 225 G CA -0.316 44.803 45.100 0.030 0.000 0.627 225 G HN 0.389 nan 8.290 nan 0.000 0.501 226 L N 1.422 122.658 121.223 0.022 0.000 2.485 226 L HA 0.399 4.730 4.340 -0.016 0.000 0.275 226 L C 0.523 177.400 176.870 0.012 0.000 1.207 226 L CA 0.206 55.057 54.840 0.020 0.000 0.855 226 L CB 0.726 42.789 42.059 0.008 0.000 1.114 226 L HN 0.490 nan 8.230 nan 0.000 0.485 227 N N 1.285 119.993 118.700 0.014 0.000 2.555 227 N HA 0.382 5.113 4.740 -0.016 0.000 0.265 227 N C -0.270 175.251 175.510 0.018 0.000 1.135 227 N CA 0.450 53.504 53.050 0.007 0.000 0.925 227 N CB 2.109 40.594 38.487 -0.002 0.000 1.662 227 N HN 0.767 nan 8.380 nan 0.000 0.489 228 G N 1.798 110.613 108.800 0.025 0.000 2.525 228 G HA2 -0.316 3.635 3.960 -0.016 0.000 0.248 228 G HA3 -0.316 3.635 3.960 -0.016 0.000 0.248 228 G C -0.848 174.114 174.900 0.103 0.000 1.238 228 G CA 0.048 45.188 45.100 0.067 0.000 0.926 228 G HN 0.766 nan 8.290 nan 0.000 0.574 229 Y N 0.570 120.896 120.300 0.043 0.000 2.402 229 Y HA 0.508 5.050 4.550 -0.014 0.000 0.333 229 Y C 0.365 176.291 175.900 0.042 0.000 1.076 229 Y CA 0.059 58.194 58.100 0.058 0.000 1.299 229 Y CB 0.786 39.295 38.460 0.083 0.000 1.197 229 Y HN 0.536 nan 8.280 nan 0.000 0.517 230 V N 5.767 125.423 119.914 -0.429 0.000 2.760 230 V HA 0.598 4.708 4.120 -0.016 0.000 0.309 230 V C 0.066 175.897 176.094 -0.439 0.000 1.077 230 V CA -0.603 61.544 62.300 -0.253 0.000 0.910 230 V CB 1.846 33.599 31.823 -0.117 0.000 1.008 230 V HN 0.978 nan 8.190 nan 0.000 0.424 231 G N 2.456 111.150 108.800 -0.178 0.000 2.379 231 G HA2 0.637 4.587 3.960 -0.016 0.000 0.327 231 G HA3 0.637 4.587 3.960 -0.016 0.000 0.327 231 G C -1.210 173.673 174.900 -0.028 0.000 1.145 231 G CA -0.504 44.538 45.100 -0.095 0.000 0.905 231 G HN 0.569 nan 8.290 nan 0.000 0.466 232 V N 2.642 122.550 119.914 -0.010 0.000 2.444 232 V HA 0.276 4.386 4.120 -0.016 0.000 0.294 232 V C -0.961 175.169 176.094 0.059 0.000 1.022 232 V CA -1.013 61.299 62.300 0.020 0.000 0.850 232 V CB 1.679 33.507 31.823 0.008 0.000 0.992 232 V HN 0.650 nan 8.190 nan 0.000 0.426 233 D N 4.682 125.130 120.400 0.079 0.000 2.264 233 D HA 0.637 5.268 4.640 -0.016 0.000 0.250 233 D C -0.371 175.999 176.300 0.116 0.000 1.113 233 D CA 0.295 54.368 54.000 0.123 0.000 0.871 233 D CB 1.734 42.629 40.800 0.158 0.000 1.167 233 D HN 0.359 nan 8.370 nan 0.000 0.447 234 I N 1.231 121.876 120.570 0.125 0.000 2.769 234 I HA 0.315 4.476 4.170 -0.016 0.000 0.298 234 I C -0.843 175.348 176.117 0.123 0.000 1.128 234 I CA -1.040 60.335 61.300 0.125 0.000 1.031 234 I CB 2.599 40.675 38.000 0.127 0.000 1.235 234 I HN -0.067 nan 8.210 nan 0.000 0.423 235 V N 4.783 124.770 119.914 0.122 0.000 2.487 235 V HA 0.280 4.391 4.120 -0.016 0.000 0.298 235 V C -1.199 174.984 176.094 0.148 0.000 1.028 235 V CA -0.692 61.655 62.300 0.078 0.000 0.860 235 V CB 1.697 33.486 31.823 -0.057 0.000 0.991 235 V HN 0.507 nan 8.190 nan 0.000 0.427 236 Y N 4.400 124.730 120.300 0.050 0.000 2.434 236 Y HA 0.414 4.955 4.550 -0.016 0.000 0.341 236 Y C 1.192 177.124 175.900 0.054 0.000 0.965 236 Y CA 0.186 58.334 58.100 0.079 0.000 1.205 236 Y CB 1.543 40.037 38.460 0.057 0.000 1.121 236 Y HN 0.813 nan 8.280 nan 0.000 0.507 237 S N 2.406 118.001 115.700 -0.175 0.000 2.500 237 S HA -0.038 4.422 4.470 -0.016 0.000 0.174 237 S C 1.030 175.526 174.600 -0.173 0.000 0.857 237 S CA 0.714 58.854 58.200 -0.100 0.000 0.905 237 S CB -0.221 62.902 63.200 -0.129 0.000 0.819 237 S HN 0.750 nan 8.310 nan 0.000 0.557 238 D N 0.950 121.214 120.400 -0.226 0.000 2.441 238 D HA 0.138 4.769 4.640 -0.016 0.000 0.210 238 D C 0.610 176.655 176.300 -0.425 0.000 1.102 238 D CA -0.018 53.872 54.000 -0.183 0.000 0.840 238 D CB 0.138 40.917 40.800 -0.033 0.000 0.990 238 D HN 0.766 nan 8.370 nan 0.000 0.505 239 Q N -0.858 118.531 119.800 -0.686 0.000 2.687 239 Q HA 0.507 4.838 4.340 -0.016 0.000 0.295 239 Q C -3.360 172.318 176.000 -0.537 0.000 0.920 239 Q CA -1.868 53.560 55.803 -0.624 0.000 0.766 239 Q CB 1.365 29.947 28.738 -0.259 0.000 1.467 239 Q HN -0.299 nan 8.270 nan 0.000 0.415 240 P HA 0.181 nan 4.420 nan 0.000 0.276 240 P C -1.633 175.632 177.300 -0.058 0.000 1.235 240 P CA 0.135 63.249 63.100 0.023 0.000 0.772 240 P CB 0.091 31.862 31.700 0.117 0.000 0.871 241 Y N 1.488 121.768 120.300 -0.034 0.000 2.328 241 Y HA 0.305 4.846 4.550 -0.015 0.000 0.336 241 Y C 0.172 176.078 175.900 0.011 0.000 0.960 241 Y CA -0.968 57.120 58.100 -0.021 0.000 1.134 241 Y CB 1.454 39.889 38.460 -0.041 0.000 1.166 241 Y HN 0.043 nan 8.280 nan 0.000 0.464 242 V N 5.767 125.754 119.914 0.121 0.000 2.455 242 V HA 0.036 4.147 4.120 -0.016 0.000 0.273 242 V C 0.683 176.849 176.094 0.121 0.000 1.045 242 V CA 0.117 62.476 62.300 0.098 0.000 0.976 242 V CB 0.604 32.458 31.823 0.051 0.000 0.993 242 V HN 0.774 nan 8.190 nan 0.000 0.475 243 I N 2.867 123.504 120.570 0.112 0.000 3.172 243 I HA 0.306 4.466 4.170 -0.016 0.000 0.278 243 I C 0.855 177.029 176.117 0.095 0.000 1.174 243 I CA 0.836 62.200 61.300 0.107 0.000 1.445 243 I CB -0.080 37.981 38.000 0.102 0.000 1.175 243 I HN 0.735 nan 8.210 nan 0.000 0.447 244 E N 0.351 120.602 120.200 0.085 0.000 2.407 244 E HA 0.513 4.854 4.350 -0.016 0.000 0.279 244 E C -1.695 174.935 176.600 0.050 0.000 1.012 244 E CA -0.513 55.928 56.400 0.067 0.000 0.800 244 E CB 2.769 32.511 29.700 0.069 0.000 1.276 244 E HN -0.011 nan 8.360 nan 0.000 0.452 245 I N 3.107 123.698 120.570 0.036 0.000 2.439 245 I HA 0.319 4.480 4.170 -0.016 0.000 0.285 245 I C -0.860 175.272 176.117 0.025 0.000 1.021 245 I CA -0.877 60.438 61.300 0.025 0.000 1.091 245 I CB 1.636 39.648 38.000 0.019 0.000 1.242 245 I HN 0.328 nan 8.210 nan 0.000 0.439 246 N N 6.014 124.729 118.700 0.026 0.000 2.485 246 N HA 0.302 5.032 4.740 -0.016 0.000 0.243 246 N C 0.044 175.589 175.510 0.059 0.000 0.987 246 N CA -0.233 52.839 53.050 0.038 0.000 0.940 246 N CB 2.125 40.636 38.487 0.040 0.000 1.122 246 N HN 0.630 nan 8.380 nan 0.000 0.509 247 A N 3.805 126.663 122.820 0.063 0.000 3.077 247 A HA 0.214 4.525 4.320 -0.016 0.000 0.255 247 A C 0.488 178.136 177.584 0.106 0.000 1.728 247 A CA -0.235 51.847 52.037 0.076 0.000 1.383 247 A CB -0.567 18.477 19.000 0.074 0.000 1.097 247 A HN 0.824 nan 8.150 nan 0.000 0.634 248 R N -0.881 119.709 120.500 0.149 0.000 2.829 248 R HA 0.458 4.789 4.340 -0.016 0.000 0.283 248 R C -1.469 174.977 176.300 0.243 0.000 1.013 248 R CA -1.155 55.039 56.100 0.156 0.000 0.848 248 R CB 0.285 30.641 30.300 0.093 0.000 1.291 248 R HN 0.074 nan 8.270 nan 0.000 0.496 249 L N 1.551 122.825 121.223 0.085 0.000 2.506 249 L HA 0.235 4.565 4.340 -0.016 0.000 0.281 249 L C 0.359 177.202 176.870 -0.044 0.000 1.228 249 L CA 0.477 55.209 54.840 -0.180 0.000 0.850 249 L CB 0.524 42.413 42.059 -0.284 0.000 1.110 249 L HN 0.913 nan 8.230 nan 0.000 0.496 250 T N -2.704 111.813 114.554 -0.062 0.000 2.924 250 T HA 0.238 4.579 4.350 -0.016 0.000 0.291 250 T C 0.915 175.551 174.700 -0.106 0.000 1.045 250 T CA -0.646 61.453 62.100 -0.001 0.000 1.015 250 T CB 1.679 70.623 68.868 0.126 0.000 1.103 250 T HN 0.566 nan 8.240 nan 0.000 0.496 251 T N 2.101 116.604 114.554 -0.085 0.000 2.721 251 T HA -0.063 4.278 4.350 -0.016 0.000 0.268 251 T C -0.968 173.660 174.700 -0.121 0.000 1.038 251 T CA 1.850 63.896 62.100 -0.091 0.000 1.145 251 T CB -1.607 67.232 68.868 -0.048 0.000 0.858 251 T HN 0.555 nan 8.240 nan 0.000 0.459 252 P HA -0.031 nan 4.420 nan 0.000 0.220 252 P C 1.609 178.704 177.300 -0.341 0.000 1.144 252 P CA 0.305 63.371 63.100 -0.056 0.000 0.800 252 P CB -0.212 31.555 31.700 0.113 0.000 0.772 253 V N 0.401 119.940 119.914 -0.625 0.000 2.490 253 V HA -0.192 3.919 4.120 -0.016 0.000 0.250 253 V C 2.200 177.821 176.094 -0.789 0.000 1.061 253 V CA 2.028 63.564 62.300 -1.273 0.000 1.064 253 V CB -0.974 30.289 31.823 -0.934 0.000 0.670 253 V HN 0.055 nan 8.190 nan 0.000 0.461 254 V N -0.789 118.874 119.914 -0.418 0.000 2.720 254 V HA -0.063 4.048 4.120 -0.016 0.000 0.256 254 V C 2.301 178.209 176.094 -0.309 0.000 1.082 254 V CA 1.984 64.094 62.300 -0.315 0.000 1.101 254 V CB -1.359 30.301 31.823 -0.271 0.000 0.693 254 V HN 0.490 nan 8.190 nan 0.000 0.479 255 A N -0.963 121.732 122.820 -0.209 0.000 2.218 255 A HA 0.226 4.537 4.320 -0.016 0.000 0.209 255 A C 1.751 179.384 177.584 0.081 0.000 1.168 255 A CA 0.469 52.455 52.037 -0.085 0.000 0.804 255 A CB -0.620 18.357 19.000 -0.039 0.000 0.834 255 A HN 0.473 nan 8.150 nan 0.000 0.482 256 F N 1.012 120.905 119.950 -0.094 0.000 2.091 256 F HA -0.169 4.352 4.527 -0.011 0.000 0.299 256 F C 2.719 178.495 175.800 -0.039 0.000 1.103 256 F CA 1.142 59.134 58.000 -0.014 0.000 1.228 256 F CB -1.303 37.758 39.000 0.101 0.000 0.984 256 F HN 0.196 nan 8.300 nan 0.000 0.477 257 S N -0.221 115.570 115.700 0.152 0.000 2.359 257 S HA -0.204 4.257 4.470 -0.016 0.000 0.224 257 S C 2.125 176.765 174.600 0.066 0.000 1.035 257 S CA 1.415 59.665 58.200 0.083 0.000 1.018 257 S CB -0.245 62.992 63.200 0.063 0.000 0.876 257 S HN 0.323 nan 8.310 nan 0.000 0.448 258 R N 0.842 121.364 120.500 0.037 0.000 2.062 258 R HA 0.080 4.411 4.340 -0.016 0.000 0.229 258 R C 2.609 178.971 176.300 0.103 0.000 1.128 258 R CA 1.193 57.331 56.100 0.063 0.000 0.960 258 R CB -0.466 29.829 30.300 -0.008 0.000 0.855 258 R HN 0.391 nan 8.270 nan 0.000 0.432 259 A N 0.015 122.779 122.820 -0.092 0.000 1.898 259 A HA -0.131 4.180 4.320 -0.016 0.000 0.216 259 A C 1.149 178.515 177.584 -0.364 0.000 1.181 259 A CA 1.226 53.075 52.037 -0.314 0.000 0.620 259 A CB -0.210 18.361 19.000 -0.716 0.000 0.819 259 A HN 0.357 nan 8.150 nan 0.000 0.442 260 Y N -2.048 118.170 120.300 -0.136 0.000 2.453 260 Y HA 0.410 4.954 4.550 -0.010 0.000 0.247 260 Y C 1.700 177.180 175.900 -0.701 0.000 1.124 260 Y CA -0.466 57.398 58.100 -0.393 0.000 1.243 260 Y CB -0.100 38.186 38.460 -0.291 0.000 1.213 260 Y HN 0.412 nan 8.280 nan 0.000 0.523 261 G N 0.684 109.213 108.800 -0.452 0.000 2.160 261 G HA2 -0.024 3.927 3.960 -0.016 0.000 0.251 261 G HA3 -0.024 3.927 3.960 -0.016 0.000 0.251 261 G C 0.055 174.906 174.900 -0.083 0.000 1.008 261 G CA 0.260 45.196 45.100 -0.274 0.000 0.724 261 G HN 0.761 nan 8.290 nan 0.000 0.514 262 A N -0.622 122.190 122.820 -0.014 0.000 2.459 262 A HA 0.910 5.221 4.320 -0.016 0.000 0.296 262 A C 0.142 177.788 177.584 0.104 0.000 1.039 262 A CA 0.648 52.700 52.037 0.025 0.000 0.698 262 A CB 1.121 20.107 19.000 -0.023 0.000 1.261 262 A HN 1.878 nan 8.150 nan 0.000 0.405 263 S N 0.883 116.633 115.700 0.083 0.000 2.645 263 S HA 0.392 4.853 4.470 -0.016 0.000 0.266 263 S C 1.136 175.796 174.600 0.100 0.000 1.258 263 S CA 0.156 58.413 58.200 0.095 0.000 0.990 263 S CB 1.262 64.460 63.200 -0.002 0.000 0.967 263 S HN 1.758 nan 8.310 nan 0.000 0.556 264 V N 1.188 121.166 119.914 0.106 0.000 2.594 264 V HA -0.086 4.024 4.120 -0.016 0.000 0.253 264 V C 2.522 178.509 176.094 -0.179 0.000 1.069 264 V CA 2.422 64.789 62.300 0.112 0.000 1.082 264 V CB -1.375 30.441 31.823 -0.011 0.000 0.680 264 V HN 1.005 nan 8.190 nan 0.000 0.469 265 A N -0.497 122.020 122.820 -0.506 0.000 1.898 265 A HA -0.201 4.109 4.320 -0.016 0.000 0.216 265 A C 2.004 179.242 177.584 -0.577 0.000 1.181 265 A CA 1.816 53.325 52.037 -0.880 0.000 0.620 265 A CB -0.684 17.676 19.000 -1.068 0.000 0.819 265 A HN 0.614 nan 8.150 nan 0.000 0.442 266 D N 0.204 120.461 120.400 -0.240 0.000 2.097 266 D HA -0.125 4.505 4.640 -0.016 0.000 0.195 266 D C 1.996 178.216 176.300 -0.134 0.000 0.989 266 D CA 1.197 55.143 54.000 -0.089 0.000 0.827 266 D CB -0.329 40.498 40.800 0.045 0.000 0.966 266 D HN 0.452 nan 8.370 nan 0.000 0.456 267 L N 0.394 121.558 121.223 -0.098 0.000 2.046 267 L HA -0.119 4.211 4.340 -0.016 0.000 0.208 267 L C 2.580 179.405 176.870 -0.075 0.000 1.077 267 L CA 0.607 55.402 54.840 -0.075 0.000 0.747 267 L CB -0.335 41.704 42.059 -0.034 0.000 0.896 267 L HN 0.015 nan 8.230 nan 0.000 0.432 268 L N -0.337 120.833 121.223 -0.088 0.000 2.275 268 L HA -0.095 4.235 4.340 -0.016 0.000 0.215 268 L C 2.412 179.215 176.870 -0.111 0.000 1.119 268 L CA 0.638 55.447 54.840 -0.053 0.000 0.790 268 L CB -0.496 41.568 42.059 0.010 0.000 0.919 268 L HN 0.213 nan 8.230 nan 0.000 0.443 269 A N -0.549 122.133 122.820 -0.231 0.000 2.259 269 A HA 0.333 4.643 4.320 -0.016 0.000 0.208 269 A C 1.734 179.258 177.584 -0.099 0.000 1.201 269 A CA 0.702 52.598 52.037 -0.235 0.000 0.824 269 A CB -0.399 18.287 19.000 -0.524 0.000 0.838 269 A HN 0.507 nan 8.150 nan 0.000 0.485 270 G N -1.773 106.980 108.800 -0.079 0.000 2.175 270 G HA2 -0.077 3.874 3.960 -0.016 0.000 0.244 270 G HA3 -0.077 3.874 3.960 -0.016 0.000 0.244 270 G C 0.806 175.679 174.900 -0.044 0.000 0.982 270 G CA 0.227 45.298 45.100 -0.049 0.000 0.641 270 G HN 1.430 nan 8.290 nan 0.000 0.527 271 G N -0.299 108.476 108.800 -0.042 0.000 2.594 271 G HA2 0.489 4.439 3.960 -0.016 0.000 0.243 271 G HA3 0.489 4.439 3.960 -0.016 0.000 0.243 271 G C -0.037 174.827 174.900 -0.059 0.000 1.229 271 G CA 0.803 45.887 45.100 -0.027 0.000 0.843 271 G HN 0.494 nan 8.290 nan 0.000 0.578 272 E N -0.651 119.513 120.200 -0.060 0.000 2.264 272 E HA 0.489 4.829 4.350 -0.016 0.000 0.260 272 E C -0.046 176.488 176.600 -0.110 0.000 0.961 272 E CA -0.708 55.636 56.400 -0.093 0.000 0.834 272 E CB 1.678 31.331 29.700 -0.078 0.000 1.230 272 E HN 0.239 nan 8.360 nan 0.000 0.412 273 V N 3.609 123.428 119.914 -0.159 0.000 2.763 273 V HA 0.016 4.127 4.120 -0.016 0.000 0.306 273 V C 1.120 177.152 176.094 -0.103 0.000 1.059 273 V CA 0.286 62.484 62.300 -0.169 0.000 1.138 273 V CB 0.826 32.503 31.823 -0.243 0.000 0.940 273 V HN 0.624 nan 8.190 nan 0.000 0.489 274 K N 2.699 123.025 120.400 -0.123 0.000 2.335 274 K HA 0.173 4.483 4.320 -0.016 0.000 0.195 274 K C 0.334 176.947 176.600 0.021 0.000 1.058 274 K CA 0.640 56.889 56.287 -0.064 0.000 0.988 274 K CB 0.196 32.662 32.500 -0.056 0.000 0.880 274 K HN 1.054 nan 8.250 nan 0.000 0.513 275 H N -3.731 115.376 119.070 0.061 0.000 2.932 275 H HA 0.521 5.067 4.556 -0.015 0.000 0.307 275 H C -1.331 174.063 175.328 0.111 0.000 1.391 275 H CA -1.077 55.007 56.048 0.059 0.000 1.130 275 H CB 0.908 30.692 29.762 0.037 0.000 1.836 275 H HN -0.276 nan 8.280 nan 0.000 0.522 276 V N 1.190 121.318 119.914 0.357 0.000 2.447 276 V HA 0.504 4.615 4.120 -0.016 0.000 0.292 276 V C -0.413 175.799 176.094 0.196 0.000 1.021 276 V CA -0.573 61.895 62.300 0.279 0.000 0.850 276 V CB 1.206 33.142 31.823 0.187 0.000 1.005 276 V HN 0.817 nan 8.190 nan 0.000 0.426 277 R N 4.184 124.777 120.500 0.156 0.000 2.487 277 R HA 0.408 4.739 4.340 -0.016 0.000 0.288 277 R C 0.030 176.315 176.300 -0.024 0.000 1.394 277 R CA -0.752 55.367 56.100 0.033 0.000 1.155 277 R CB 0.893 31.179 30.300 -0.023 0.000 1.156 277 R HN 0.787 nan 8.270 nan 0.000 0.553 278 R N 2.870 123.356 120.500 -0.022 0.000 2.494 278 R HA -0.062 4.269 4.340 -0.016 0.000 0.291 278 R C -0.553 175.721 176.300 -0.043 0.000 0.953 278 R CA 0.840 56.917 56.100 -0.038 0.000 1.098 278 R CB 0.594 30.889 30.300 -0.009 0.000 0.911 278 R HN 0.517 nan 8.270 nan 0.000 0.407 282 R N 2.443 122.970 120.500 0.045 0.000 2.668 282 R HA 0.718 5.049 4.340 -0.016 0.000 0.272 282 R C -1.363 174.985 176.300 0.080 0.000 1.019 282 R CA -1.037 55.100 56.100 0.062 0.000 0.894 282 R CB 2.701 33.032 30.300 0.051 0.000 1.228 282 R HN 0.586 nan 8.270 nan 0.000 0.460 283 K N 2.033 122.492 120.400 0.097 0.000 2.201 283 K HA 0.363 4.673 4.320 -0.016 0.000 0.278 283 K C -0.952 175.729 176.600 0.135 0.000 1.027 283 K CA -0.247 56.119 56.287 0.132 0.000 0.909 283 K CB 1.140 33.726 32.500 0.143 0.000 1.062 283 K HN 0.879 nan 8.250 nan 0.000 0.465 284 S N 2.870 118.657 115.700 0.144 0.000 2.776 284 S HA 0.523 4.984 4.470 -0.016 0.000 0.292 284 S C -1.529 173.090 174.600 0.033 0.000 1.187 284 S CA -1.157 57.093 58.200 0.085 0.000 0.834 284 S CB 1.265 64.495 63.200 0.050 0.000 1.199 284 S HN 0.429 nan 8.310 nan 0.000 0.514 285 K N 1.307 121.672 120.400 -0.058 0.000 2.307 285 K HA 0.565 4.875 4.320 -0.016 0.000 0.263 285 K C -0.345 176.205 176.600 -0.084 0.000 0.973 285 K CA -0.468 55.722 56.287 -0.163 0.000 0.846 285 K CB 1.079 33.448 32.500 -0.218 0.000 1.100 285 K HN 0.857 nan 8.250 nan 0.000 0.438 286 S N 0.336 115.994 115.700 -0.069 0.000 3.559 286 S HA -0.234 4.226 4.470 -0.016 0.000 0.369 286 S C 0.362 174.954 174.600 -0.012 0.000 0.987 286 S CA 0.800 58.980 58.200 -0.034 0.000 1.187 286 S CB -1.398 61.775 63.200 -0.045 0.000 0.914 286 S HN 0.796 nan 8.310 nan 0.000 0.480 287 A N 0.357 123.179 122.820 0.004 0.000 2.445 287 A HA 0.348 4.658 4.320 -0.016 0.000 0.242 287 A C 1.220 178.813 177.584 0.014 0.000 1.075 287 A CA 0.385 52.430 52.037 0.014 0.000 0.777 287 A CB 0.206 19.224 19.000 0.030 0.000 1.013 287 A HN 0.634 nan 8.150 nan 0.000 0.493 288 E N 0.958 121.165 120.200 0.012 0.000 2.106 288 E HA -0.114 4.226 4.350 -0.016 0.000 0.192 288 E C 0.027 176.637 176.600 0.016 0.000 0.984 288 E CA 1.159 57.565 56.400 0.010 0.000 0.806 288 E CB -0.032 29.673 29.700 0.007 0.000 0.750 288 E HN 0.633 nan 8.360 nan 0.000 0.458 289 K N 1.962 122.377 120.400 0.024 0.000 2.682 289 K HA 0.287 4.598 4.320 -0.016 0.000 0.189 289 K C -2.443 174.188 176.600 0.051 0.000 1.062 289 K CA -1.503 54.803 56.287 0.032 0.000 0.997 289 K CB 1.683 34.200 32.500 0.029 0.000 1.405 289 K HN 0.160 nan 8.250 nan 0.000 0.588 290 P HA 0.057 nan 4.420 nan 0.000 0.280 290 P C -0.091 177.286 177.300 0.128 0.000 1.272 290 P CA -0.498 62.655 63.100 0.088 0.000 0.819 290 P CB 0.901 32.642 31.700 0.069 0.000 1.122 291 Y N 1.343 121.652 120.300 0.016 0.000 2.301 291 Y HA 0.161 4.702 4.550 -0.015 0.000 0.295 291 Y C 0.580 176.484 175.900 0.008 0.000 1.119 291 Y CA 0.947 59.054 58.100 0.011 0.000 1.162 291 Y CB -0.002 38.465 38.460 0.013 0.000 1.046 291 Y HN 0.229 nan 8.280 nan 0.000 0.538 292 V N -2.288 117.607 119.914 -0.032 0.000 3.178 292 V HA 0.780 4.891 4.120 -0.016 0.000 0.302 292 V C -0.841 175.260 176.094 0.012 0.000 1.262 292 V CA -0.856 61.376 62.300 -0.113 0.000 1.030 292 V CB 1.610 33.325 31.823 -0.181 0.000 1.074 292 V HN -0.008 nan 8.190 nan 0.000 0.438 293 S N 0.596 116.309 115.700 0.022 0.000 2.569 293 S HA 0.908 5.369 4.470 -0.016 0.000 0.280 293 S C -1.023 173.650 174.600 0.122 0.000 1.111 293 S CA -0.692 57.554 58.200 0.076 0.000 0.887 293 S CB 1.994 65.228 63.200 0.056 0.000 1.095 293 S HN 1.127 nan 8.310 nan 0.000 0.476 294 V N 2.139 122.146 119.914 0.156 0.000 2.559 294 V HA 0.682 4.793 4.120 -0.016 0.000 0.289 294 V C 0.715 176.914 176.094 0.176 0.000 1.036 294 V CA 0.286 62.698 62.300 0.188 0.000 0.887 294 V CB 0.592 32.534 31.823 0.197 0.000 1.022 294 V HN 1.347 nan 8.190 nan 0.000 0.442 295 G N 4.742 113.612 108.800 0.117 0.000 2.556 295 G HA2 -0.254 3.696 3.960 -0.016 0.000 0.283 295 G HA3 -0.254 3.696 3.960 -0.016 0.000 0.283 295 G C 0.354 175.300 174.900 0.075 0.000 1.177 295 G CA 0.675 45.833 45.100 0.096 0.000 0.978 295 G HN 0.609 nan 8.290 nan 0.000 0.554 296 D N 0.287 120.718 120.400 0.051 0.000 2.339 296 D HA 0.209 4.840 4.640 -0.016 0.000 0.217 296 D C 0.235 176.452 176.300 -0.138 0.000 1.050 296 D CA 0.430 54.390 54.000 -0.066 0.000 0.856 296 D CB 0.163 40.875 40.800 -0.146 0.000 0.922 296 D HN 0.298 nan 8.370 nan 0.000 0.518 297 Y N 1.027 121.346 120.300 0.032 0.000 2.308 297 Y HA 0.260 4.800 4.550 -0.016 0.000 0.329 297 Y C 1.082 177.006 175.900 0.040 0.000 1.111 297 Y CA -0.390 57.732 58.100 0.037 0.000 1.179 297 Y CB 1.375 39.861 38.460 0.042 0.000 1.201 297 Y HN -0.260 nan 8.280 nan 0.000 0.483 298 T N 1.357 116.025 114.554 0.189 0.000 2.906 298 T HA 0.651 4.992 4.350 -0.016 0.000 0.295 298 T C -1.578 173.209 174.700 0.144 0.000 1.061 298 T CA -0.903 61.277 62.100 0.133 0.000 1.000 298 T CB 1.831 70.747 68.868 0.080 0.000 1.103 298 T HN 0.401 nan 8.240 nan 0.000 0.486 299 L N 1.516 122.821 121.223 0.136 0.000 2.349 299 L HA 0.618 4.948 4.340 -0.016 0.000 0.278 299 L C -0.623 176.336 176.870 0.148 0.000 0.996 299 L CA -0.307 54.617 54.840 0.139 0.000 0.825 299 L CB 1.481 43.633 42.059 0.154 0.000 1.243 299 L HN 0.853 nan 8.230 nan 0.000 0.412 300 E N 5.239 125.501 120.200 0.103 0.000 2.235 300 E HA 0.643 4.984 4.350 -0.016 0.000 0.265 300 E C -1.133 175.488 176.600 0.035 0.000 0.940 300 E CA -0.687 55.763 56.400 0.084 0.000 0.819 300 E CB 2.577 32.313 29.700 0.060 0.000 1.206 300 E HN 0.465 nan 8.360 nan 0.000 0.409 301 I N 3.105 123.679 120.570 0.008 0.000 2.497 301 I HA 0.364 4.524 4.170 -0.016 0.000 0.284 301 I C -0.601 175.503 176.117 -0.022 0.000 1.060 301 I CA -0.579 60.692 61.300 -0.048 0.000 1.071 301 I CB 0.845 38.752 38.000 -0.154 0.000 1.216 301 I HN 0.430 nan 8.210 nan 0.000 0.442 302 I N 1.006 121.567 120.570 -0.015 0.000 2.785 302 I HA 0.610 4.771 4.170 -0.016 0.000 0.302 302 I C -0.822 175.286 176.117 -0.015 0.000 1.069 302 I CA -0.852 60.443 61.300 -0.008 0.000 1.045 302 I CB 2.149 40.151 38.000 0.003 0.000 1.236 302 I HN 0.234 nan 8.210 nan 0.000 0.429 303 D N 4.256 124.647 120.400 -0.015 0.000 2.424 303 D HA 0.334 4.964 4.640 -0.016 0.000 0.244 303 D C -0.654 175.639 176.300 -0.013 0.000 1.134 303 D CA 0.318 54.306 54.000 -0.019 0.000 0.881 303 D CB 1.884 42.672 40.800 -0.021 0.000 1.191 303 D HN 0.316 nan 8.370 nan 0.000 0.445 304 L N 3.365 124.580 121.223 -0.013 0.000 2.346 304 L HA 0.245 4.576 4.340 -0.016 0.000 0.276 304 L C -0.486 176.380 176.870 -0.007 0.000 1.006 304 L CA -0.187 54.649 54.840 -0.007 0.000 0.817 304 L CB 1.026 43.083 42.059 -0.003 0.000 1.272 304 L HN 0.501 nan 8.230 nan 0.000 0.421 305 D N 0.000 120.398 120.400 -0.004 0.000 6.856 305 D HA 0.000 4.631 4.640 -0.016 0.000 0.175 305 D CA 0.000 53.998 54.000 -0.004 0.000 0.868 305 D CB 0.000 40.799 40.800 -0.001 0.000 0.688 305 D HN 0.000 nan 8.370 nan 0.000 0.683