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 1sng_1_A DATA FIRST_RESID -1 DATA SEQUENCE GSVSMSGGFL RDDHLEFALH LHRRLAEAVP DGEVIWSPYS VAXALGVLAA DATA SEQUENCE GARATTRTEL TTLLGTDPAP LLAALDRAVT DSPDLASRTV LWVSADVPVR DATA SEQUENCE SSFRATMHDR PDSDVRTADF RTNPEGVRAT VNADIADATR GMIRELLPQG DATA SEQUENCE AVTPDLRAIL TNALWAKARW TTPFEAHLTR AGTFRTPRGP KRVPFMHRTK DATA SEQUENCE TMPYATARGW RMVTLHAHDE LAVDVLLPPG TNAAAVPTAP LLTALHRRSA DATA SEQUENCE STSVELALPR FELTQPHQLV EVLAEAGVRT LFTASADLSG ISTVPLYVDT DATA SEQUENCE VIHQARLRVD ERGAXXXXXX XXXXXXXXXX XXXRTIRFSV DRPFHIVVRR DATA SEQUENCE RGAILFLGSI ADPHDPGPA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f -1 G HA2 0.000 nan 3.960 nan 0.000 0.244 -1 G HA3 0.000 3.984 3.960 0.039 0.000 0.244 -1 G C 0.000 174.908 174.900 0.013 0.000 0.946 -1 G CA 0.000 45.107 45.100 0.011 0.000 0.502 0 S N -1.342 114.367 115.700 0.015 0.000 2.576 0 S HA 0.533 5.026 4.470 0.039 0.000 0.272 0 S C 0.718 175.330 174.600 0.020 0.000 1.352 0 S CA 0.259 58.468 58.200 0.016 0.000 1.021 0 S CB 1.191 64.401 63.200 0.016 0.000 0.887 0 S HN 2.039 nan 8.310 nan 0.000 0.542 1 V N -0.694 119.231 119.914 0.020 0.000 2.975 1 V HA 0.759 4.903 4.120 0.039 0.000 0.318 1 V C 0.259 176.372 176.094 0.032 0.000 1.077 1 V CA -0.846 61.469 62.300 0.024 0.000 1.000 1 V CB 1.401 33.235 31.823 0.018 0.000 1.066 1 V HN 0.983 nan 8.190 nan 0.000 0.452 2 S N 2.592 118.317 115.700 0.042 0.000 2.513 2 S HA 0.449 4.943 4.470 0.039 0.000 0.276 2 S C 0.503 175.127 174.600 0.040 0.000 1.254 2 S CA -0.713 57.520 58.200 0.056 0.000 1.053 2 S CB 0.639 63.892 63.200 0.089 0.000 0.958 2 S HN 0.739 nan 8.310 nan 0.000 0.491 3 M N 3.649 123.268 119.600 0.031 0.000 2.371 3 M HA 0.129 4.632 4.480 0.039 0.000 0.246 3 M C 1.085 177.394 176.300 0.015 0.000 1.103 3 M CA 0.221 55.530 55.300 0.016 0.000 1.010 3 M CB -0.378 32.226 32.600 0.006 0.000 1.457 3 M HN 0.758 nan 8.290 nan 0.000 0.486 4 S N -1.761 113.960 115.700 0.034 0.000 2.663 4 S HA 0.521 5.014 4.470 0.039 0.000 0.243 4 S C 1.203 175.857 174.600 0.089 0.000 1.009 4 S CA 0.241 58.462 58.200 0.035 0.000 0.988 4 S CB 0.456 63.654 63.200 -0.003 0.000 0.896 4 S HN 0.576 nan 8.310 nan 0.000 0.502 5 G N 0.187 109.041 108.800 0.089 0.000 2.211 5 G HA2 0.310 4.294 3.960 0.039 0.000 0.201 5 G HA3 0.310 4.294 3.960 0.039 0.000 0.201 5 G C 0.829 175.811 174.900 0.137 0.000 0.997 5 G CA -0.068 45.095 45.100 0.105 0.000 0.652 5 G HN 1.906 nan 8.290 nan 0.000 0.500 6 G N -1.251 107.650 108.800 0.169 0.000 2.781 6 G HA2 0.348 4.331 3.960 0.039 0.000 0.683 6 G HA3 0.348 4.331 3.960 0.039 0.000 0.683 6 G C -0.503 174.545 174.900 0.246 0.000 1.390 6 G CA 0.091 45.292 45.100 0.168 0.000 0.850 6 G HN 1.723 nan 8.290 nan 0.000 0.557 7 F N -0.896 119.016 119.950 -0.062 0.000 2.950 7 F HA 0.784 5.334 4.527 0.038 0.000 0.327 7 F C -0.086 175.642 175.800 -0.121 0.000 1.197 7 F CA -1.251 56.616 58.000 -0.221 0.000 0.954 7 F CB 0.729 39.424 39.000 -0.507 0.000 1.442 7 F HN 0.593 nan 8.300 nan 0.000 0.509 8 L N 2.515 123.193 121.223 -0.910 0.000 2.395 8 L HA 0.434 4.797 4.340 0.039 0.000 0.269 8 L C 0.270 176.998 176.870 -0.236 0.000 1.133 8 L CA -0.646 53.851 54.840 -0.572 0.000 0.812 8 L CB 0.484 42.085 42.059 -0.763 0.000 1.125 8 L HN 0.436 nan 8.230 nan 0.000 0.452 9 R N 1.385 121.815 120.500 -0.117 0.000 2.538 9 R HA -0.076 4.288 4.340 0.039 0.000 0.282 9 R C 0.469 176.773 176.300 0.007 0.000 1.009 9 R CA -0.356 55.725 56.100 -0.030 0.000 1.063 9 R CB 0.447 30.738 30.300 -0.016 0.000 0.945 9 R HN 0.583 nan 8.270 nan 0.000 0.414 10 D N 2.507 122.920 120.400 0.022 0.000 2.106 10 D HA -0.212 4.452 4.640 0.039 0.000 0.191 10 D C 1.337 177.670 176.300 0.056 0.000 0.997 10 D CA 2.075 56.097 54.000 0.037 0.000 0.834 10 D CB -0.189 40.637 40.800 0.044 0.000 0.956 10 D HN 0.671 nan 8.370 nan 0.000 0.448 11 D N -1.033 119.410 120.400 0.072 0.000 2.178 11 D HA -0.175 4.489 4.640 0.039 0.000 0.202 11 D C 1.892 178.285 176.300 0.155 0.000 0.974 11 D CA 1.230 55.289 54.000 0.098 0.000 0.841 11 D CB -0.654 40.189 40.800 0.072 0.000 0.953 11 D HN 0.319 nan 8.370 nan 0.000 0.478 12 H N -0.398 118.700 119.070 0.047 0.000 2.357 12 H HA 0.034 4.614 4.556 0.039 0.000 0.301 12 H C 1.904 177.298 175.328 0.110 0.000 1.082 12 H CA 1.381 57.485 56.048 0.094 0.000 1.342 12 H CB -0.340 29.426 29.762 0.007 0.000 1.389 12 H HN 0.152 nan 8.280 nan 0.000 0.511 13 L N 0.761 121.984 121.223 0.001 0.000 2.012 13 L HA -0.152 4.212 4.340 0.039 0.000 0.210 13 L C 1.965 178.774 176.870 -0.102 0.000 1.073 13 L CA 1.913 56.688 54.840 -0.108 0.000 0.748 13 L CB -0.627 41.373 42.059 -0.099 0.000 0.891 13 L HN 0.298 nan 8.230 nan 0.000 0.431 14 E N -0.582 119.603 120.200 -0.025 0.000 2.051 14 E HA -0.265 4.108 4.350 0.039 0.000 0.192 14 E C 2.140 178.770 176.600 0.050 0.000 0.991 14 E CA 1.708 58.086 56.400 -0.036 0.000 0.799 14 E CB -0.719 29.033 29.700 0.087 0.000 0.748 14 E HN 0.606 nan 8.360 nan 0.000 0.449 15 F N 1.861 121.822 119.950 0.018 0.000 2.069 15 F HA -0.228 4.322 4.527 0.039 0.000 0.298 15 F C 2.268 178.109 175.800 0.067 0.000 1.113 15 F CA 1.869 59.907 58.000 0.063 0.000 1.214 15 F CB -0.498 38.515 39.000 0.020 0.000 0.978 15 F HN -0.021 nan 8.300 nan 0.000 0.474 16 A N 0.949 123.564 122.820 -0.342 0.000 1.877 16 A HA -0.117 4.227 4.320 0.039 0.000 0.216 16 A C 2.231 179.755 177.584 -0.101 0.000 1.186 16 A CA 1.738 53.556 52.037 -0.365 0.000 0.620 16 A CB -1.091 17.669 19.000 -0.400 0.000 0.822 16 A HN 0.468 nan 8.150 nan 0.000 0.443 17 L N -0.979 120.157 121.223 -0.145 0.000 2.240 17 L HA -0.082 4.281 4.340 0.039 0.000 0.211 17 L C 2.407 179.236 176.870 -0.069 0.000 1.106 17 L CA 1.424 56.207 54.840 -0.095 0.000 0.793 17 L CB -1.507 40.437 42.059 -0.192 0.000 0.927 17 L HN 0.488 nan 8.230 nan 0.000 0.446 18 H N -0.757 118.277 119.070 -0.059 0.000 2.326 18 H HA -0.133 4.447 4.556 0.039 0.000 0.301 18 H C 2.157 177.419 175.328 -0.109 0.000 1.081 18 H CA 1.243 57.253 56.048 -0.065 0.000 1.334 18 H CB -0.142 29.590 29.762 -0.050 0.000 1.385 18 H HN 0.132 nan 8.280 nan 0.000 0.504 19 L N 0.311 121.482 121.223 -0.086 0.000 2.093 19 L HA -0.139 4.224 4.340 0.039 0.000 0.208 19 L C 2.459 179.183 176.870 -0.244 0.000 1.085 19 L CA 1.535 56.221 54.840 -0.256 0.000 0.755 19 L CB -0.616 41.124 42.059 -0.533 0.000 0.904 19 L HN 0.218 nan 8.230 nan 0.000 0.435 20 H N -0.530 118.482 119.070 -0.096 0.000 2.352 20 H HA -0.205 4.375 4.556 0.039 0.000 0.299 20 H C 2.479 177.782 175.328 -0.041 0.000 1.097 20 H CA 2.163 58.220 56.048 0.014 0.000 1.311 20 H CB 0.062 29.970 29.762 0.243 0.000 1.377 20 H HN 0.246 nan 8.280 nan 0.000 0.504 21 R N 0.312 120.819 120.500 0.011 0.000 2.091 21 R HA -0.123 4.240 4.340 0.039 0.000 0.238 21 R C 2.313 178.554 176.300 -0.097 0.000 1.136 21 R CA 1.773 57.857 56.100 -0.027 0.000 0.959 21 R CB -0.035 30.285 30.300 0.032 0.000 0.856 21 R HN 0.334 nan 8.270 nan 0.000 0.437 22 R N 0.084 120.510 120.500 -0.122 0.000 2.075 22 R HA -0.079 4.285 4.340 0.039 0.000 0.232 22 R C 2.432 178.609 176.300 -0.206 0.000 1.126 22 R CA 1.413 57.427 56.100 -0.143 0.000 0.963 22 R CB -0.370 29.844 30.300 -0.145 0.000 0.858 22 R HN 0.270 nan 8.270 nan 0.000 0.435 23 L N 0.285 121.315 121.223 -0.322 0.000 2.046 23 L HA -0.147 4.216 4.340 0.039 0.000 0.208 23 L C 2.703 179.407 176.870 -0.276 0.000 1.077 23 L CA 1.288 55.900 54.840 -0.381 0.000 0.747 23 L CB -0.537 41.144 42.059 -0.630 0.000 0.896 23 L HN 0.235 nan 8.230 nan 0.000 0.432 24 A N -0.305 122.335 122.820 -0.301 0.000 1.902 24 A HA -0.210 4.134 4.320 0.039 0.000 0.217 24 A C 2.139 179.668 177.584 -0.090 0.000 1.181 24 A CA 1.538 53.464 52.037 -0.186 0.000 0.623 24 A CB -0.425 18.471 19.000 -0.174 0.000 0.818 24 A HN 0.442 nan 8.150 nan 0.000 0.443 25 E N -0.371 119.777 120.200 -0.086 0.000 2.268 25 E HA -0.043 4.331 4.350 0.039 0.000 0.195 25 E C 1.975 178.546 176.600 -0.049 0.000 0.995 25 E CA 0.643 57.014 56.400 -0.048 0.000 0.836 25 E CB -0.192 29.484 29.700 -0.041 0.000 0.763 25 E HN 0.630 nan 8.360 nan 0.000 0.491 26 A N 1.047 123.824 122.820 -0.071 0.000 2.167 26 A HA 0.019 4.363 4.320 0.039 0.000 0.214 26 A C 1.025 178.588 177.584 -0.034 0.000 1.151 26 A CA 0.357 52.360 52.037 -0.057 0.000 0.735 26 A CB -0.055 18.897 19.000 -0.079 0.000 0.802 26 A HN 0.116 nan 8.150 nan 0.000 0.467 27 V N -5.133 114.764 119.914 -0.028 0.000 2.735 27 V HA 0.487 4.630 4.120 0.039 0.000 0.310 27 V C -2.116 173.976 176.094 -0.005 0.000 1.061 27 V CA -2.001 60.294 62.300 -0.009 0.000 0.913 27 V CB 1.396 33.223 31.823 0.006 0.000 1.005 27 V HN 0.038 nan 8.190 nan 0.000 0.428 28 P HA -0.132 nan 4.420 nan 0.000 0.215 28 P C 0.649 177.953 177.300 0.008 0.000 1.163 28 P CA 1.677 64.779 63.100 0.003 0.000 0.894 28 P CB 0.160 31.862 31.700 0.005 0.000 0.791 29 D N -2.469 117.937 120.400 0.010 0.000 2.342 29 D HA 0.174 4.838 4.640 0.039 0.000 0.221 29 D C 1.160 177.470 176.300 0.016 0.000 1.101 29 D CA 0.591 54.600 54.000 0.015 0.000 0.837 29 D CB -0.244 40.565 40.800 0.016 0.000 0.938 29 D HN 0.155 nan 8.370 nan 0.000 0.508 30 G N 2.283 111.091 108.800 0.014 0.000 2.179 30 G HA2 -0.329 3.655 3.960 0.039 0.000 0.257 30 G HA3 -0.329 3.655 3.960 0.039 0.000 0.257 30 G C 0.203 175.116 174.900 0.020 0.000 1.010 30 G CA 0.345 45.455 45.100 0.016 0.000 0.736 30 G HN 0.426 nan 8.290 nan 0.000 0.513 31 E N -0.023 120.186 120.200 0.015 0.000 2.152 31 E HA 0.510 4.883 4.350 0.039 0.000 0.285 31 E C -0.145 176.499 176.600 0.074 0.000 1.043 31 E CA -0.545 55.867 56.400 0.021 0.000 0.839 31 E CB 0.790 30.489 29.700 -0.001 0.000 1.069 31 E HN 0.212 nan 8.360 nan 0.000 0.399 32 V N 5.960 125.954 119.914 0.132 0.000 2.888 32 V HA 0.506 4.649 4.120 0.039 0.000 0.309 32 V C -0.597 175.733 176.094 0.394 0.000 1.114 32 V CA -0.873 61.568 62.300 0.235 0.000 0.940 32 V CB 1.914 33.791 31.823 0.090 0.000 1.021 32 V HN 0.718 nan 8.190 nan 0.000 0.426 33 I N 4.771 125.643 120.570 0.503 0.000 2.686 33 I HA 0.844 5.037 4.170 0.039 0.000 0.295 33 I C -1.749 174.837 176.117 0.780 0.000 1.114 33 I CA -0.077 61.573 61.300 0.584 0.000 1.038 33 I CB 1.946 40.206 38.000 0.434 0.000 1.238 33 I HN 0.906 nan 8.210 nan 0.000 0.420 34 W N 3.953 125.503 121.300 0.417 0.000 2.926 34 W HA 0.462 5.146 4.660 0.039 0.000 0.361 34 W C -2.201 174.539 176.519 0.369 0.000 1.195 34 W CA -1.194 56.434 57.345 0.471 0.000 1.177 34 W CB 0.731 30.405 29.460 0.357 0.000 1.453 34 W HN 0.458 nan 8.180 nan 0.000 0.571 35 S N 2.149 118.025 115.700 0.293 0.000 2.594 35 S HA 0.474 4.968 4.470 0.039 0.000 0.322 35 S C -1.645 172.694 174.600 -0.435 0.000 1.085 35 S CA -1.360 56.702 58.200 -0.229 0.000 1.116 35 S CB 1.187 64.349 63.200 -0.063 0.000 0.979 35 S HN 0.176 nan 8.310 nan 0.000 0.465 36 P HA -0.132 nan 4.420 nan 0.000 0.216 36 P C 1.037 178.397 177.300 0.100 0.000 1.150 36 P CA 0.884 63.683 63.100 -0.503 0.000 0.837 36 P CB -0.091 31.249 31.700 -0.600 0.000 0.786 37 Y N 0.636 120.926 120.300 -0.017 0.000 2.081 37 Y HA -0.264 4.310 4.550 0.040 0.000 0.280 37 Y C 2.279 178.170 175.900 -0.015 0.000 1.163 37 Y CA 2.266 60.361 58.100 -0.008 0.000 1.135 37 Y CB -0.945 37.441 38.460 -0.123 0.000 0.970 37 Y HN -0.140 nan 8.280 nan 0.000 0.498 38 S N -0.273 115.279 115.700 -0.247 0.000 2.356 38 S HA -0.181 4.312 4.470 0.039 0.000 0.223 38 S C 2.034 176.495 174.600 -0.232 0.000 1.032 38 S CA 1.493 59.523 58.200 -0.282 0.000 1.005 38 S CB -0.664 62.576 63.200 0.068 0.000 0.867 38 S HN 0.367 nan 8.310 nan 0.000 0.449 39 V N 1.976 121.816 119.914 -0.123 0.000 2.379 39 V HA -0.008 4.135 4.120 0.039 0.000 0.245 39 V C 1.609 177.729 176.094 0.043 0.000 1.044 39 V CA 0.996 63.325 62.300 0.048 0.000 1.036 39 V CB -1.260 30.757 31.823 0.323 0.000 0.664 39 V HN 0.538 nan 8.190 nan 0.000 0.453 43 L N 0.897 122.105 121.223 -0.025 0.000 2.141 43 L HA -0.010 4.354 4.340 0.039 0.000 0.209 43 L C 2.671 179.509 176.870 -0.053 0.000 1.094 43 L CA 1.494 56.319 54.840 -0.025 0.000 0.763 43 L CB -0.481 41.555 42.059 -0.039 0.000 0.908 43 L HN 0.568 nan 8.230 nan 0.000 0.437 44 G N -0.358 108.387 108.800 -0.091 0.000 2.402 44 G HA2 -0.176 3.807 3.960 0.039 0.000 0.216 44 G HA3 -0.176 3.807 3.960 0.039 0.000 0.216 44 G C 1.603 176.485 174.900 -0.030 0.000 1.162 44 G CA 0.786 45.838 45.100 -0.080 0.000 0.777 44 G HN 0.164 nan 8.290 nan 0.000 0.539 45 V N 1.007 120.908 119.914 -0.021 0.000 2.295 45 V HA -0.127 4.017 4.120 0.039 0.000 0.246 45 V C 2.924 179.128 176.094 0.183 0.000 1.049 45 V CA 1.456 63.772 62.300 0.028 0.000 1.024 45 V CB -0.439 31.364 31.823 -0.034 0.000 0.648 45 V HN 0.339 nan 8.190 nan 0.000 0.447 46 L N 0.049 121.357 121.223 0.141 0.000 2.083 46 L HA -0.164 4.199 4.340 0.039 0.000 0.209 46 L C 2.726 179.625 176.870 0.048 0.000 1.083 46 L CA 1.504 56.413 54.840 0.116 0.000 0.752 46 L CB -0.817 41.260 42.059 0.029 0.000 0.899 46 L HN 0.372 nan 8.230 nan 0.000 0.433 47 A N 0.138 122.970 122.820 0.020 0.000 1.933 47 A HA -0.181 4.163 4.320 0.039 0.000 0.218 47 A C 2.539 180.136 177.584 0.021 0.000 1.175 47 A CA 1.701 53.736 52.037 -0.003 0.000 0.628 47 A CB -0.643 18.343 19.000 -0.023 0.000 0.814 47 A HN 0.407 nan 8.150 nan 0.000 0.444 48 A N -0.759 122.097 122.820 0.060 0.000 1.972 48 A HA 0.133 4.477 4.320 0.039 0.000 0.219 48 A C 2.198 179.850 177.584 0.115 0.000 1.169 48 A CA 1.784 53.870 52.037 0.080 0.000 0.635 48 A CB -0.982 18.070 19.000 0.087 0.000 0.810 48 A HN 0.790 nan 8.150 nan 0.000 0.446 49 G N -1.487 107.401 108.800 0.147 0.000 3.042 49 G HA2 0.440 4.423 3.960 0.039 0.000 0.212 49 G HA3 0.440 4.423 3.960 0.039 0.000 0.212 49 G C 0.531 175.383 174.900 -0.080 0.000 1.166 49 G CA 0.683 45.789 45.100 0.010 0.000 0.767 49 G HN 0.767 nan 8.290 nan 0.000 0.546 50 A N 0.214 123.006 122.820 -0.046 0.000 2.282 50 A HA 0.899 5.242 4.320 0.039 0.000 0.319 50 A C 0.080 177.641 177.584 -0.039 0.000 1.121 50 A CA -0.569 51.432 52.037 -0.060 0.000 0.836 50 A CB 1.216 20.179 19.000 -0.062 0.000 1.146 50 A HN 0.153 nan 8.150 nan 0.000 0.494 51 R N -0.684 119.791 120.500 -0.041 0.000 2.855 51 R HA 0.772 5.136 4.340 0.039 0.000 0.266 51 R C 0.508 176.791 176.300 -0.029 0.000 1.034 51 R CA 0.121 56.203 56.100 -0.029 0.000 0.944 51 R CB 0.677 30.961 30.300 -0.026 0.000 1.219 51 R HN 1.981 nan 8.270 nan 0.000 0.474 52 A N -0.200 122.607 122.820 -0.022 0.000 5.584 52 A HA -0.321 4.023 4.320 0.039 0.000 0.303 52 A C 1.396 178.966 177.584 -0.023 0.000 1.923 52 A CA 1.784 53.809 52.037 -0.021 0.000 0.717 52 A CB -2.159 16.828 19.000 -0.021 0.000 1.281 52 A HN 0.725 nan 8.150 nan 0.000 0.379 53 T N 0.179 114.719 114.554 -0.024 0.000 2.833 53 T HA -0.059 4.314 4.350 0.039 0.000 0.269 53 T C 1.903 176.585 174.700 -0.030 0.000 1.054 53 T CA 2.385 64.471 62.100 -0.024 0.000 1.135 53 T CB -0.632 68.222 68.868 -0.023 0.000 0.869 53 T HN 0.861 nan 8.240 nan 0.000 0.466 54 T N 1.577 116.106 114.554 -0.040 0.000 2.708 54 T HA -0.103 4.271 4.350 0.039 0.000 0.266 54 T C 2.022 176.690 174.700 -0.053 0.000 1.037 54 T CA 1.228 63.294 62.100 -0.057 0.000 1.146 54 T CB -0.150 68.676 68.868 -0.071 0.000 0.865 54 T HN 0.366 nan 8.240 nan 0.000 0.435 55 R N 0.650 121.125 120.500 -0.042 0.000 2.075 55 R HA -0.089 4.275 4.340 0.039 0.000 0.232 55 R C 2.404 178.689 176.300 -0.026 0.000 1.126 55 R CA 1.670 57.750 56.100 -0.033 0.000 0.963 55 R CB -0.565 29.719 30.300 -0.026 0.000 0.858 55 R HN 0.260 nan 8.270 nan 0.000 0.435 56 T N 0.877 115.418 114.554 -0.021 0.000 2.746 56 T HA -0.137 4.237 4.350 0.039 0.000 0.267 56 T C 1.417 176.111 174.700 -0.011 0.000 1.039 56 T CA 1.738 63.829 62.100 -0.014 0.000 1.142 56 T CB -0.172 68.689 68.868 -0.012 0.000 0.866 56 T HN 0.440 nan 8.240 nan 0.000 0.444 57 E N 0.635 120.828 120.200 -0.013 0.000 2.085 57 E HA -0.077 4.296 4.350 0.039 0.000 0.194 57 E C 2.200 178.802 176.600 0.003 0.000 0.994 57 E CA 0.875 57.273 56.400 -0.003 0.000 0.801 57 E CB -0.286 29.411 29.700 -0.005 0.000 0.743 57 E HN 0.418 nan 8.360 nan 0.000 0.453 58 L N 0.575 121.790 121.223 -0.012 0.000 2.027 58 L HA -0.155 4.208 4.340 0.039 0.000 0.206 58 L C 2.872 179.730 176.870 -0.020 0.000 1.074 58 L CA 1.632 56.462 54.840 -0.015 0.000 0.745 58 L CB -0.731 41.307 42.059 -0.035 0.000 0.898 58 L HN 0.294 nan 8.230 nan 0.000 0.433 59 T N -4.866 109.675 114.554 -0.020 0.000 2.915 59 T HA -0.139 4.235 4.350 0.039 0.000 0.269 59 T C 1.768 176.466 174.700 -0.004 0.000 1.071 59 T CA 1.535 63.622 62.100 -0.020 0.000 1.132 59 T CB -0.576 68.282 68.868 -0.017 0.000 0.878 59 T HN 0.183 nan 8.240 nan 0.000 0.479 60 T N 2.128 116.685 114.554 0.006 0.000 2.777 60 T HA 0.060 4.434 4.350 0.039 0.000 0.266 60 T C 1.752 176.477 174.700 0.042 0.000 1.040 60 T CA 1.133 63.244 62.100 0.018 0.000 1.141 60 T CB -0.488 68.387 68.868 0.012 0.000 0.868 60 T HN 0.224 nan 8.240 nan 0.000 0.444 61 L N 1.020 122.276 121.223 0.056 0.000 2.017 61 L HA 0.075 4.439 4.340 0.039 0.000 0.208 61 L C 2.068 179.032 176.870 0.158 0.000 1.073 61 L CA 1.654 56.571 54.840 0.128 0.000 0.745 61 L CB -0.676 41.476 42.059 0.155 0.000 0.894 61 L HN 0.247 nan 8.230 nan 0.000 0.432 62 L N -0.660 120.567 121.223 0.006 0.000 2.291 62 L HA 0.106 4.470 4.340 0.039 0.000 0.214 62 L C 1.673 178.544 176.870 0.000 0.000 1.120 62 L CA 0.710 55.480 54.840 -0.116 0.000 0.799 62 L CB -0.805 41.131 42.059 -0.206 0.000 0.925 62 L HN 0.571 nan 8.230 nan 0.000 0.446 63 G N 0.219 109.038 108.800 0.031 0.000 2.143 63 G HA2 -0.281 3.703 3.960 0.039 0.000 0.248 63 G HA3 -0.281 3.703 3.960 0.039 0.000 0.248 63 G C 0.288 175.199 174.900 0.019 0.000 0.991 63 G CA 0.480 45.606 45.100 0.043 0.000 0.689 63 G HN 0.416 nan 8.290 nan 0.000 0.522 64 T N -1.230 113.321 114.554 -0.005 0.000 2.775 64 T HA 0.452 4.825 4.350 0.039 0.000 0.320 64 T C -1.467 173.219 174.700 -0.024 0.000 1.597 64 T CA 0.136 62.229 62.100 -0.012 0.000 1.022 64 T CB 1.236 70.096 68.868 -0.013 0.000 1.485 64 T HN 0.019 nan 8.240 nan 0.000 0.494 65 D N 3.325 123.713 120.400 -0.020 0.000 2.382 65 D HA 0.250 4.914 4.640 0.039 0.000 0.240 65 D C -1.066 175.215 176.300 -0.032 0.000 1.146 65 D CA -1.463 52.524 54.000 -0.022 0.000 0.897 65 D CB 1.171 41.962 40.800 -0.015 0.000 1.197 65 D HN 0.304 nan 8.370 nan 0.000 0.432 66 P HA -0.169 nan 4.420 nan 0.000 0.216 66 P C 0.950 178.226 177.300 -0.040 0.000 1.153 66 P CA 1.282 64.356 63.100 -0.043 0.000 0.848 66 P CB 0.139 31.821 31.700 -0.030 0.000 0.787 67 A N 1.636 124.439 122.820 -0.028 0.000 1.869 67 A HA -0.157 4.187 4.320 0.039 0.000 0.218 67 A C 0.213 177.779 177.584 -0.031 0.000 1.203 67 A CA 2.868 54.889 52.037 -0.026 0.000 0.638 67 A CB -2.416 16.573 19.000 -0.017 0.000 0.831 67 A HN 0.259 nan 8.150 nan 0.000 0.450 68 P HA -0.090 nan 4.420 nan 0.000 0.221 68 P C 1.591 178.868 177.300 -0.038 0.000 1.150 68 P CA 0.913 63.996 63.100 -0.028 0.000 0.800 68 P CB -0.118 31.569 31.700 -0.021 0.000 0.787 69 L N -0.353 120.842 121.223 -0.046 0.000 2.027 69 L HA -0.073 4.291 4.340 0.039 0.000 0.206 69 L C 2.567 179.394 176.870 -0.071 0.000 1.074 69 L CA 1.599 56.402 54.840 -0.063 0.000 0.745 69 L CB -1.371 40.642 42.059 -0.076 0.000 0.898 69 L HN -0.198 nan 8.230 nan 0.000 0.433 70 L N -0.769 120.414 121.223 -0.068 0.000 2.046 70 L HA -0.173 4.191 4.340 0.039 0.000 0.208 70 L C 2.694 179.535 176.870 -0.049 0.000 1.077 70 L CA 1.109 55.908 54.840 -0.068 0.000 0.747 70 L CB -1.037 40.981 42.059 -0.069 0.000 0.896 70 L HN 0.362 nan 8.230 nan 0.000 0.432 71 A N 0.339 123.133 122.820 -0.043 0.000 1.892 71 A HA -0.256 4.087 4.320 0.039 0.000 0.218 71 A C 2.530 180.093 177.584 -0.035 0.000 1.188 71 A CA 2.146 54.161 52.037 -0.036 0.000 0.631 71 A CB -0.805 18.176 19.000 -0.031 0.000 0.822 71 A HN 0.421 nan 8.150 nan 0.000 0.447 72 A N -0.689 122.105 122.820 -0.043 0.000 1.930 72 A HA 0.046 4.389 4.320 0.039 0.000 0.217 72 A C 2.171 179.724 177.584 -0.052 0.000 1.175 72 A CA 1.391 53.397 52.037 -0.051 0.000 0.627 72 A CB -0.524 18.438 19.000 -0.063 0.000 0.815 72 A HN 0.472 nan 8.150 nan 0.000 0.443 73 L N -0.488 120.711 121.223 -0.040 0.000 2.093 73 L HA -0.167 4.197 4.340 0.039 0.000 0.208 73 L C 2.010 178.961 176.870 0.134 0.000 1.085 73 L CA 1.155 56.016 54.840 0.035 0.000 0.755 73 L CB -0.656 41.403 42.059 -0.001 0.000 0.904 73 L HN 0.297 nan 8.230 nan 0.000 0.435 74 D N 0.341 120.781 120.400 0.065 0.000 2.116 74 D HA -0.204 4.459 4.640 0.039 0.000 0.193 74 D C 2.268 178.562 176.300 -0.011 0.000 0.998 74 D CA 1.259 55.289 54.000 0.049 0.000 0.836 74 D CB -0.200 40.598 40.800 -0.003 0.000 0.951 74 D HN 0.261 nan 8.370 nan 0.000 0.449 75 R N 0.520 121.001 120.500 -0.033 0.000 2.159 75 R HA -0.028 4.336 4.340 0.039 0.000 0.237 75 R C 2.208 178.451 176.300 -0.095 0.000 1.131 75 R CA 0.962 57.028 56.100 -0.057 0.000 0.982 75 R CB -0.248 30.023 30.300 -0.050 0.000 0.868 75 R HN 0.113 nan 8.270 nan 0.000 0.453 76 A N 0.819 123.565 122.820 -0.124 0.000 2.019 76 A HA -0.110 4.233 4.320 0.039 0.000 0.219 76 A C 2.066 179.469 177.584 -0.303 0.000 1.164 76 A CA 1.732 53.644 52.037 -0.207 0.000 0.644 76 A CB -0.131 18.729 19.000 -0.234 0.000 0.805 76 A HN 0.277 nan 8.150 nan 0.000 0.449 77 V N -3.408 116.308 119.914 -0.330 0.000 3.556 77 V HA 0.173 4.317 4.120 0.039 0.000 0.287 77 V C 0.813 176.811 176.094 -0.159 0.000 1.422 77 V CA 0.502 62.612 62.300 -0.316 0.000 1.038 77 V CB -0.980 30.560 31.823 -0.472 0.000 0.850 77 V HN 0.451 nan 8.190 nan 0.000 0.437 78 T N -0.954 113.531 114.554 -0.114 0.000 2.899 78 T HA 0.323 4.697 4.350 0.039 0.000 0.295 78 T C 0.179 174.843 174.700 -0.060 0.000 1.033 78 T CA 0.457 62.514 62.100 -0.071 0.000 1.084 78 T CB 0.711 69.546 68.868 -0.055 0.000 0.979 78 T HN 0.429 nan 8.240 nan 0.000 0.532 79 D N -0.336 120.038 120.400 -0.044 0.000 2.689 79 D HA -0.150 4.513 4.640 0.039 0.000 0.237 79 D C -0.345 175.933 176.300 -0.037 0.000 1.148 79 D CA 1.082 55.062 54.000 -0.034 0.000 0.656 79 D CB -1.466 39.317 40.800 -0.028 0.000 1.050 79 D HN 0.643 nan 8.370 nan 0.000 0.426 80 S N -0.278 115.396 115.700 -0.044 0.000 2.539 80 S HA 0.452 4.945 4.470 0.039 0.000 0.235 80 S C -1.803 172.773 174.600 -0.041 0.000 1.326 80 S CA -1.351 56.820 58.200 -0.049 0.000 1.183 80 S CB 1.395 64.552 63.200 -0.072 0.000 1.073 80 S HN -0.214 nan 8.310 nan 0.000 0.480 81 P HA 0.016 nan 4.420 nan 0.000 0.222 81 P C 0.286 177.571 177.300 -0.024 0.000 1.147 81 P CA 0.838 63.923 63.100 -0.024 0.000 0.790 81 P CB 0.147 31.830 31.700 -0.028 0.000 0.780 82 D N -1.200 119.165 120.400 -0.057 0.000 2.342 82 D HA 0.145 4.809 4.640 0.039 0.000 0.221 82 D C 0.483 176.702 176.300 -0.135 0.000 1.101 82 D CA 0.241 54.185 54.000 -0.094 0.000 0.837 82 D CB 0.252 40.961 40.800 -0.150 0.000 0.938 82 D HN 0.224 nan 8.370 nan 0.000 0.508 83 L N 0.437 121.621 121.223 -0.066 0.000 2.331 83 L HA 0.672 5.035 4.340 0.039 0.000 0.275 83 L C -0.164 176.745 176.870 0.066 0.000 1.022 83 L CA -0.883 53.934 54.840 -0.038 0.000 0.812 83 L CB 1.968 43.999 42.059 -0.047 0.000 1.257 83 L HN -0.192 nan 8.230 nan 0.000 0.435 84 A N 1.720 124.633 122.820 0.156 0.000 2.385 84 A HA 0.627 4.970 4.320 0.039 0.000 0.290 84 A C -0.845 176.860 177.584 0.201 0.000 1.094 84 A CA -0.357 51.809 52.037 0.215 0.000 0.729 84 A CB 1.766 20.978 19.000 0.352 0.000 1.194 84 A HN 0.511 nan 8.150 nan 0.000 0.442 85 S N 1.183 116.969 115.700 0.143 0.000 2.513 85 S HA 0.869 5.363 4.470 0.039 0.000 0.299 85 S C -0.681 174.001 174.600 0.138 0.000 1.087 85 S CA -0.550 57.742 58.200 0.153 0.000 1.012 85 S CB 1.265 64.549 63.200 0.140 0.000 1.044 85 S HN 0.926 nan 8.310 nan 0.000 0.485 86 R N 1.816 122.406 120.500 0.151 0.000 2.535 86 R HA 0.584 4.947 4.340 0.039 0.000 0.274 86 R C -1.799 174.580 176.300 0.132 0.000 1.090 86 R CA -0.154 56.021 56.100 0.124 0.000 0.930 86 R CB 1.644 32.021 30.300 0.128 0.000 1.223 86 R HN 0.650 nan 8.270 nan 0.000 0.441 87 T N 2.937 117.542 114.554 0.086 0.000 2.881 87 T HA 0.629 5.002 4.350 0.039 0.000 0.290 87 T C -1.317 173.384 174.700 0.001 0.000 1.000 87 T CA -0.593 61.551 62.100 0.074 0.000 0.978 87 T CB 1.650 70.545 68.868 0.046 0.000 0.997 87 T HN 0.242 nan 8.240 nan 0.000 0.443 88 V N 3.553 123.463 119.914 -0.008 0.000 2.686 88 V HA 0.485 4.629 4.120 0.039 0.000 0.306 88 V C -0.849 175.134 176.094 -0.184 0.000 1.065 88 V CA -0.934 61.218 62.300 -0.247 0.000 0.894 88 V CB 2.064 33.512 31.823 -0.625 0.000 1.004 88 V HN 0.754 nan 8.190 nan 0.000 0.424 89 L N 5.040 126.163 121.223 -0.166 0.000 2.261 89 L HA 0.530 4.893 4.340 0.039 0.000 0.289 89 L C -1.009 175.805 176.870 -0.094 0.000 1.059 89 L CA 0.095 54.937 54.840 0.002 0.000 0.816 89 L CB 0.338 42.478 42.059 0.136 0.000 1.191 89 L HN 0.645 nan 8.230 nan 0.000 0.431 90 W N 5.964 127.368 121.300 0.172 0.000 2.331 90 W HA 0.567 5.250 4.660 0.038 0.000 0.306 90 W C -0.285 176.402 176.519 0.280 0.000 1.162 90 W CA -0.648 56.809 57.345 0.186 0.000 1.232 90 W CB 1.217 30.807 29.460 0.218 0.000 1.235 90 W HN 0.462 nan 8.180 nan 0.000 0.479 91 V N 0.996 121.146 119.914 0.392 0.000 2.680 91 V HA 0.660 4.803 4.120 0.039 0.000 0.309 91 V C 0.264 176.558 176.094 0.333 0.000 1.052 91 V CA -1.411 61.094 62.300 0.341 0.000 0.908 91 V CB 1.055 32.980 31.823 0.170 0.000 1.001 91 V HN 0.532 nan 8.190 nan 0.000 0.431 92 S N 2.858 118.793 115.700 0.392 0.000 2.558 92 S HA 0.362 4.855 4.470 0.039 0.000 0.288 92 S C 1.409 176.093 174.600 0.140 0.000 1.318 92 S CA 0.097 58.479 58.200 0.303 0.000 1.056 92 S CB 1.061 64.428 63.200 0.279 0.000 0.853 92 S HN 1.929 nan 8.310 nan 0.000 0.505 93 A N 1.635 124.508 122.820 0.088 0.000 2.019 93 A HA -0.095 4.249 4.320 0.039 0.000 0.219 93 A C 1.656 179.270 177.584 0.050 0.000 1.164 93 A CA 1.374 53.443 52.037 0.053 0.000 0.644 93 A CB -0.591 18.427 19.000 0.030 0.000 0.805 93 A HN 0.880 nan 8.150 nan 0.000 0.449 94 D N -0.637 119.798 120.400 0.058 0.000 2.347 94 D HA 0.052 4.716 4.640 0.039 0.000 0.215 94 D C 0.022 176.344 176.300 0.037 0.000 0.976 94 D CA 0.520 54.546 54.000 0.043 0.000 0.884 94 D CB 0.137 40.963 40.800 0.044 0.000 0.915 94 D HN 0.187 nan 8.370 nan 0.000 0.526 95 V N 3.951 123.891 119.914 0.045 0.000 2.347 95 V HA 0.209 4.353 4.120 0.039 0.000 0.280 95 V C -2.096 174.014 176.094 0.027 0.000 1.021 95 V CA -1.499 60.819 62.300 0.029 0.000 0.847 95 V CB 1.833 33.672 31.823 0.027 0.000 0.990 95 V HN -0.055 nan 8.190 nan 0.000 0.444 96 P HA 0.311 nan 4.420 nan 0.000 0.279 96 P C -0.854 176.455 177.300 0.014 0.000 1.239 96 P CA -0.160 62.950 63.100 0.017 0.000 0.789 96 P CB 1.682 33.389 31.700 0.012 0.000 0.933 97 V N 4.501 124.433 119.914 0.031 0.000 2.459 97 V HA 0.331 4.475 4.120 0.039 0.000 0.295 97 V C 0.951 177.083 176.094 0.064 0.000 1.029 97 V CA -0.856 61.474 62.300 0.049 0.000 0.874 97 V CB 1.404 33.286 31.823 0.098 0.000 0.985 97 V HN 0.487 nan 8.190 nan 0.000 0.438 98 R N 2.375 122.917 120.500 0.071 0.000 2.590 98 R HA 0.152 4.515 4.340 0.039 0.000 0.274 98 R C 1.248 177.612 176.300 0.106 0.000 1.061 98 R CA -0.095 56.051 56.100 0.076 0.000 1.081 98 R CB 0.491 30.834 30.300 0.071 0.000 0.984 98 R HN 0.800 nan 8.270 nan 0.000 0.448 99 S N 1.005 116.741 115.700 0.060 0.000 2.382 99 S HA -0.186 4.308 4.470 0.039 0.000 0.228 99 S C 1.996 176.621 174.600 0.042 0.000 1.027 99 S CA 1.753 59.976 58.200 0.038 0.000 0.991 99 S CB -0.103 63.105 63.200 0.013 0.000 0.823 99 S HN 0.818 nan 8.310 nan 0.000 0.469 100 S N 1.254 116.990 115.700 0.059 0.000 2.382 100 S HA -0.106 4.387 4.470 0.039 0.000 0.228 100 S C 1.640 176.290 174.600 0.084 0.000 1.027 100 S CA 0.923 59.158 58.200 0.057 0.000 0.991 100 S CB -0.698 62.538 63.200 0.060 0.000 0.823 100 S HN 0.478 nan 8.310 nan 0.000 0.469 101 F N 2.713 122.657 119.950 -0.009 0.000 2.163 101 F HA 0.197 4.748 4.527 0.039 0.000 0.297 101 F C 2.537 178.333 175.800 -0.007 0.000 1.094 101 F CA 0.883 58.877 58.000 -0.010 0.000 1.290 101 F CB -0.311 38.682 39.000 -0.013 0.000 1.017 101 F HN 0.026 nan 8.300 nan 0.000 0.483 102 R N 0.150 120.640 120.500 -0.017 0.000 2.103 102 R HA -0.213 4.150 4.340 0.039 0.000 0.242 102 R C 2.404 178.628 176.300 -0.128 0.000 1.142 102 R CA 1.395 57.435 56.100 -0.100 0.000 0.960 102 R CB -0.891 29.398 30.300 -0.019 0.000 0.858 102 R HN 0.414 nan 8.270 nan 0.000 0.439 103 A N 0.199 122.971 122.820 -0.080 0.000 1.877 103 A HA -0.146 4.197 4.320 0.039 0.000 0.216 103 A C 2.194 179.739 177.584 -0.065 0.000 1.186 103 A CA 1.922 53.937 52.037 -0.036 0.000 0.620 103 A CB -0.804 18.184 19.000 -0.019 0.000 0.822 103 A HN 0.285 nan 8.150 nan 0.000 0.443 104 T N -0.353 114.110 114.554 -0.153 0.000 2.720 104 T HA -0.215 4.158 4.350 0.039 0.000 0.268 104 T C 1.928 176.477 174.700 -0.251 0.000 1.037 104 T CA 2.045 64.030 62.100 -0.190 0.000 1.144 104 T CB -0.287 68.452 68.868 -0.215 0.000 0.864 104 T HN 0.442 nan 8.240 nan 0.000 0.444 105 M N 0.735 120.097 119.600 -0.396 0.000 2.132 105 M HA -0.059 4.444 4.480 0.039 0.000 0.263 105 M C 1.979 178.186 176.300 -0.156 0.000 1.065 105 M CA 1.734 56.840 55.300 -0.322 0.000 1.122 105 M CB -0.569 31.786 32.600 -0.408 0.000 1.365 105 M HN 0.357 nan 8.290 nan 0.000 0.411 106 H N -0.260 118.702 119.070 -0.181 0.000 2.456 106 H HA -0.092 4.488 4.556 0.039 0.000 0.296 106 H C 1.116 176.392 175.328 -0.087 0.000 1.079 106 H CA 2.052 58.030 56.048 -0.116 0.000 1.322 106 H CB -0.228 29.476 29.762 -0.097 0.000 1.388 106 H HN 0.421 nan 8.280 nan 0.000 0.538 107 D N 0.151 120.461 120.400 -0.151 0.000 2.310 107 D HA -0.064 4.600 4.640 0.039 0.000 0.212 107 D C 0.404 176.604 176.300 -0.167 0.000 0.965 107 D CA 0.545 54.449 54.000 -0.159 0.000 0.879 107 D CB 0.087 40.842 40.800 -0.075 0.000 0.921 107 D HN 0.303 nan 8.370 nan 0.000 0.510 108 R N 1.039 121.443 120.500 -0.160 0.000 2.500 108 R HA 0.364 4.727 4.340 0.039 0.000 0.275 108 R C -2.412 173.820 176.300 -0.113 0.000 1.051 108 R CA -2.023 54.013 56.100 -0.107 0.000 1.088 108 R CB -0.461 29.785 30.300 -0.090 0.000 1.063 108 R HN -0.073 nan 8.270 nan 0.000 0.511 109 P HA 0.049 nan 4.420 nan 0.000 0.271 109 P C -0.786 176.501 177.300 -0.022 0.000 1.220 109 P CA 0.071 63.144 63.100 -0.046 0.000 0.768 109 P CB 0.362 32.058 31.700 -0.007 0.000 0.848 110 D N 0.090 120.467 120.400 -0.039 0.000 2.689 110 D HA -0.125 4.539 4.640 0.039 0.000 0.237 110 D C -0.690 175.607 176.300 -0.006 0.000 1.148 110 D CA 1.235 55.231 54.000 -0.007 0.000 0.656 110 D CB -1.525 39.292 40.800 0.028 0.000 1.050 110 D HN 0.260 nan 8.370 nan 0.000 0.426 111 S N 0.019 115.694 115.700 -0.041 0.000 2.548 111 S HA 0.663 5.157 4.470 0.039 0.000 0.286 111 S C -0.555 174.003 174.600 -0.070 0.000 1.098 111 S CA -0.865 57.303 58.200 -0.054 0.000 0.930 111 S CB 3.399 66.558 63.200 -0.068 0.000 1.070 111 S HN 0.194 nan 8.310 nan 0.000 0.480 112 D N 0.395 120.732 120.400 -0.106 0.000 2.615 112 D HA 0.503 5.166 4.640 0.039 0.000 0.267 112 D C -1.601 174.588 176.300 -0.185 0.000 1.236 112 D CA -0.319 53.604 54.000 -0.128 0.000 0.839 112 D CB 2.231 42.948 40.800 -0.138 0.000 1.380 112 D HN 0.289 nan 8.370 nan 0.000 0.433 113 V N 2.354 122.173 119.914 -0.158 0.000 2.409 113 V HA 0.591 4.735 4.120 0.039 0.000 0.291 113 V C 0.096 176.078 176.094 -0.187 0.000 1.020 113 V CA -0.564 61.653 62.300 -0.138 0.000 0.848 113 V CB 1.571 33.396 31.823 0.004 0.000 0.990 113 V HN 0.361 nan 8.190 nan 0.000 0.430 114 R N 2.078 122.394 120.500 -0.306 0.000 2.807 114 R HA 0.671 5.034 4.340 0.039 0.000 0.276 114 R C -0.708 175.578 176.300 -0.025 0.000 0.979 114 R CA -0.785 55.159 56.100 -0.260 0.000 0.928 114 R CB 2.338 32.258 30.300 -0.633 0.000 1.191 114 R HN 0.613 nan 8.270 nan 0.000 0.471 115 T N 1.110 115.695 114.554 0.052 0.000 2.882 115 T HA 0.551 4.924 4.350 0.039 0.000 0.287 115 T C -0.603 174.167 174.700 0.115 0.000 0.992 115 T CA -0.369 61.783 62.100 0.088 0.000 1.076 115 T CB 1.408 70.304 68.868 0.047 0.000 0.961 115 T HN 0.644 nan 8.240 nan 0.000 0.490 116 A N 2.363 125.174 122.820 -0.015 0.000 2.398 116 A HA 0.586 4.930 4.320 0.039 0.000 0.301 116 A C -0.962 176.395 177.584 -0.378 0.000 1.041 116 A CA -0.891 50.971 52.037 -0.291 0.000 0.711 116 A CB 1.008 19.583 19.000 -0.709 0.000 1.240 116 A HN 0.707 nan 8.150 nan 0.000 0.420 117 D N 2.552 122.797 120.400 -0.259 0.000 2.558 117 D HA 0.349 5.012 4.640 0.039 0.000 0.221 117 D C 0.486 176.708 176.300 -0.130 0.000 1.143 117 D CA 0.217 54.140 54.000 -0.129 0.000 1.010 117 D CB -0.400 40.364 40.800 -0.059 0.000 1.068 117 D HN 0.487 nan 8.370 nan 0.000 0.511 118 F N 0.006 119.960 119.950 0.007 0.000 2.126 118 F HA -0.213 4.337 4.527 0.039 0.000 0.299 118 F C 2.777 178.572 175.800 -0.009 0.000 1.096 118 F CA 0.504 58.499 58.000 -0.009 0.000 1.255 118 F CB -0.042 38.955 39.000 -0.005 0.000 0.997 118 F HN 0.195 nan 8.300 nan 0.000 0.479 119 R N 0.216 120.826 120.500 0.184 0.000 2.092 119 R HA -0.119 4.245 4.340 0.039 0.000 0.231 119 R C 2.379 178.716 176.300 0.060 0.000 1.119 119 R CA 1.904 58.067 56.100 0.105 0.000 0.970 119 R CB -1.415 28.934 30.300 0.082 0.000 0.864 119 R HN 0.575 nan 8.270 nan 0.000 0.440 120 T N -3.556 111.022 114.554 0.040 0.000 3.031 120 T HA 0.158 4.532 4.350 0.039 0.000 0.254 120 T C 0.900 175.605 174.700 0.008 0.000 1.060 120 T CA 0.937 63.048 62.100 0.018 0.000 1.135 120 T CB -0.144 68.729 68.868 0.008 0.000 0.896 120 T HN 0.465 nan 8.240 nan 0.000 0.472 121 N N 1.129 119.829 118.700 -0.000 0.000 2.710 121 N HA 0.280 5.043 4.740 0.039 0.000 0.244 121 N C -2.662 172.837 175.510 -0.018 0.000 1.321 121 N CA -1.429 51.613 53.050 -0.013 0.000 0.758 121 N CB 1.749 40.218 38.487 -0.029 0.000 1.284 121 N HN -0.050 nan 8.380 nan 0.000 0.530 122 P HA -0.143 nan 4.420 nan 0.000 0.215 122 P C 0.963 178.258 177.300 -0.008 0.000 1.153 122 P CA 1.080 64.201 63.100 0.036 0.000 0.853 122 P CB 0.368 32.099 31.700 0.051 0.000 0.788 123 E N -0.754 119.436 120.200 -0.018 0.000 2.152 123 E HA -0.048 4.325 4.350 0.039 0.000 0.192 123 E C 2.252 178.819 176.600 -0.056 0.000 0.983 123 E CA 1.288 57.669 56.400 -0.033 0.000 0.818 123 E CB -1.035 28.651 29.700 -0.024 0.000 0.758 123 E HN 0.246 nan 8.360 nan 0.000 0.467 124 G N 0.962 109.726 108.800 -0.059 0.000 2.418 124 G HA2 -0.201 3.783 3.960 0.039 0.000 0.217 124 G HA3 -0.201 3.783 3.960 0.039 0.000 0.217 124 G C 1.835 176.660 174.900 -0.125 0.000 1.158 124 G CA 0.847 45.901 45.100 -0.076 0.000 0.771 124 G HN 0.174 nan 8.290 nan 0.000 0.545 125 V N 0.661 120.480 119.914 -0.159 0.000 2.295 125 V HA -0.176 3.967 4.120 0.039 0.000 0.246 125 V C 2.769 178.687 176.094 -0.294 0.000 1.049 125 V CA 2.170 64.303 62.300 -0.278 0.000 1.024 125 V CB -0.522 31.100 31.823 -0.334 0.000 0.648 125 V HN 0.388 nan 8.190 nan 0.000 0.447 126 R N 0.152 120.546 120.500 -0.175 0.000 2.103 126 R HA -0.215 4.148 4.340 0.039 0.000 0.242 126 R C 2.295 178.500 176.300 -0.158 0.000 1.142 126 R CA 1.850 57.858 56.100 -0.153 0.000 0.960 126 R CB -0.485 29.768 30.300 -0.079 0.000 0.858 126 R HN 0.506 nan 8.270 nan 0.000 0.439 127 A N -0.346 122.399 122.820 -0.125 0.000 1.902 127 A HA -0.134 4.209 4.320 0.039 0.000 0.217 127 A C 2.180 179.696 177.584 -0.112 0.000 1.181 127 A CA 2.009 53.989 52.037 -0.096 0.000 0.623 127 A CB -0.835 18.123 19.000 -0.070 0.000 0.818 127 A HN 0.456 nan 8.150 nan 0.000 0.443 128 T N -0.339 114.118 114.554 -0.162 0.000 2.708 128 T HA -0.110 4.263 4.350 0.039 0.000 0.266 128 T C 1.911 176.478 174.700 -0.223 0.000 1.037 128 T CA 1.577 63.582 62.100 -0.159 0.000 1.146 128 T CB -0.448 68.307 68.868 -0.188 0.000 0.865 128 T HN 0.151 nan 8.240 nan 0.000 0.435 129 V N 2.534 122.152 119.914 -0.493 0.000 2.255 129 V HA -0.199 3.944 4.120 0.039 0.000 0.247 129 V C 2.460 178.491 176.094 -0.105 0.000 1.051 129 V CA 1.659 63.638 62.300 -0.535 0.000 1.018 129 V CB -0.645 30.730 31.823 -0.746 0.000 0.641 129 V HN 0.426 nan 8.190 nan 0.000 0.445 130 N N 0.456 119.093 118.700 -0.104 0.000 2.120 130 N HA -0.101 4.662 4.740 0.039 0.000 0.188 130 N C 1.833 177.345 175.510 0.004 0.000 1.024 130 N CA 1.649 54.681 53.050 -0.030 0.000 0.852 130 N CB -0.566 37.895 38.487 -0.044 0.000 1.003 130 N HN 0.496 nan 8.380 nan 0.000 0.424 131 A N 0.755 123.572 122.820 -0.004 0.000 1.969 131 A HA -0.159 4.185 4.320 0.039 0.000 0.218 131 A C 2.008 179.628 177.584 0.061 0.000 1.169 131 A CA 1.557 53.605 52.037 0.019 0.000 0.635 131 A CB -0.500 18.505 19.000 0.009 0.000 0.810 131 A HN 0.287 nan 8.150 nan 0.000 0.445 132 D N 0.131 120.600 120.400 0.114 0.000 2.097 132 D HA -0.142 4.522 4.640 0.039 0.000 0.197 132 D C 1.844 178.236 176.300 0.153 0.000 0.984 132 D CA 1.324 55.433 54.000 0.182 0.000 0.826 132 D CB -0.102 40.921 40.800 0.373 0.000 0.973 132 D HN 0.303 nan 8.370 nan 0.000 0.460 133 I N 1.460 122.123 120.570 0.155 0.000 2.252 133 I HA -0.181 4.012 4.170 0.039 0.000 0.245 133 I C 2.708 178.872 176.117 0.077 0.000 1.102 133 I CA 0.799 62.176 61.300 0.129 0.000 1.385 133 I CB -1.413 36.665 38.000 0.129 0.000 1.064 133 I HN -0.026 nan 8.210 nan 0.000 0.414 134 A N 0.809 123.658 122.820 0.048 0.000 1.865 134 A HA -0.300 4.044 4.320 0.039 0.000 0.217 134 A C 2.161 179.750 177.584 0.009 0.000 1.191 134 A CA 2.418 54.461 52.037 0.010 0.000 0.623 134 A CB -0.908 18.090 19.000 -0.003 0.000 0.826 134 A HN 0.407 nan 8.150 nan 0.000 0.444 135 D N -0.527 119.889 120.400 0.027 0.000 2.117 135 D HA -0.007 4.657 4.640 0.039 0.000 0.197 135 D C 2.020 178.343 176.300 0.037 0.000 0.987 135 D CA 1.620 55.636 54.000 0.025 0.000 0.829 135 D CB -0.243 40.578 40.800 0.034 0.000 0.961 135 D HN 0.335 nan 8.370 nan 0.000 0.460 136 A N -0.568 122.287 122.820 0.059 0.000 2.019 136 A HA -0.080 4.263 4.320 0.039 0.000 0.219 136 A C 2.043 179.680 177.584 0.088 0.000 1.164 136 A CA 2.033 54.114 52.037 0.074 0.000 0.644 136 A CB -0.810 18.243 19.000 0.089 0.000 0.805 136 A HN 0.412 nan 8.150 nan 0.000 0.449 137 T N -3.681 110.918 114.554 0.074 0.000 3.206 137 T HA 0.328 4.701 4.350 0.039 0.000 0.253 137 T C 0.454 175.140 174.700 -0.024 0.000 1.042 137 T CA 0.023 62.173 62.100 0.083 0.000 0.931 137 T CB -0.457 68.457 68.868 0.077 0.000 1.029 137 T HN 0.521 nan 8.240 nan 0.000 0.564 138 R N 0.479 120.973 120.500 -0.010 0.000 3.525 138 R HA -0.168 4.195 4.340 0.039 0.000 0.276 138 R C 1.230 177.446 176.300 -0.140 0.000 1.116 138 R CA 0.393 56.462 56.100 -0.051 0.000 0.745 138 R CB -2.432 27.860 30.300 -0.013 0.000 1.185 138 R HN 0.894 nan 8.270 nan 0.000 0.454 139 G N -0.975 107.753 108.800 -0.120 0.000 2.148 139 G HA2 -0.343 3.641 3.960 0.039 0.000 0.254 139 G HA3 -0.343 3.641 3.960 0.039 0.000 0.254 139 G C 0.679 175.449 174.900 -0.217 0.000 0.981 139 G CA 0.441 45.459 45.100 -0.137 0.000 0.670 139 G HN 0.257 nan 8.290 nan 0.000 0.528 140 M N -0.620 118.789 119.600 -0.318 0.000 2.501 140 M HA 0.425 4.928 4.480 0.039 0.000 0.261 140 M C 1.147 177.309 176.300 -0.231 0.000 1.129 140 M CA 0.610 55.631 55.300 -0.466 0.000 1.126 140 M CB -0.068 31.904 32.600 -1.046 0.000 1.359 140 M HN 0.310 nan 8.290 nan 0.000 0.471 141 I N 0.295 120.796 120.570 -0.115 0.000 2.495 141 I HA 0.239 4.433 4.170 0.039 0.000 0.277 141 I C 0.966 177.064 176.117 -0.032 0.000 1.045 141 I CA -0.138 61.138 61.300 -0.041 0.000 1.135 141 I CB 1.367 39.379 38.000 0.020 0.000 1.241 141 I HN 0.081 nan 8.210 nan 0.000 0.469 142 R N 2.577 123.050 120.500 -0.044 0.000 2.206 142 R HA 0.148 4.512 4.340 0.039 0.000 0.198 142 R C 0.552 176.837 176.300 -0.026 0.000 0.986 142 R CA 0.480 56.558 56.100 -0.038 0.000 1.029 142 R CB 0.578 30.848 30.300 -0.050 0.000 0.966 142 R HN 0.471 nan 8.270 nan 0.000 0.487 143 E N 1.141 121.326 120.200 -0.025 0.000 3.666 143 E HA 0.037 4.411 4.350 0.039 0.000 0.230 143 E C 0.226 176.816 176.600 -0.016 0.000 1.235 143 E CA -0.135 56.251 56.400 -0.023 0.000 1.096 143 E CB 0.643 30.327 29.700 -0.028 0.000 1.287 143 E HN -0.013 nan 8.360 nan 0.000 0.406 144 L N 2.345 123.566 121.223 -0.003 0.000 2.013 144 L HA -0.047 4.316 4.340 0.039 0.000 0.212 144 L C 0.229 177.101 176.870 0.004 0.000 1.073 144 L CA 1.850 56.695 54.840 0.010 0.000 0.753 144 L CB 0.011 42.096 42.059 0.042 0.000 0.890 144 L HN 0.432 nan 8.230 nan 0.000 0.432 145 L N 1.914 123.134 121.223 -0.005 0.000 2.264 145 L HA 0.357 4.720 4.340 0.039 0.000 0.289 145 L C -2.085 174.774 176.870 -0.018 0.000 1.044 145 L CA -2.016 52.819 54.840 -0.009 0.000 0.807 145 L CB 0.727 42.773 42.059 -0.021 0.000 1.192 145 L HN 0.068 nan 8.230 nan 0.000 0.425 146 P HA 0.049 nan 4.420 nan 0.000 0.276 146 P C -0.901 176.388 177.300 -0.018 0.000 1.252 146 P CA -0.670 62.419 63.100 -0.019 0.000 0.802 146 P CB 0.762 32.451 31.700 -0.018 0.000 1.035 147 Q N -0.066 119.722 119.800 -0.018 0.000 2.315 147 Q HA 0.254 4.618 4.340 0.039 0.000 0.289 147 Q C 1.107 177.099 176.000 -0.012 0.000 1.044 147 Q CA 1.438 57.231 55.803 -0.016 0.000 0.920 147 Q CB -0.547 28.181 28.738 -0.016 0.000 1.214 147 Q HN 0.855 nan 8.270 nan 0.000 0.392 148 G N 2.220 111.014 108.800 -0.010 0.000 2.195 148 G HA2 -0.352 3.632 3.960 0.039 0.000 0.246 148 G HA3 -0.352 3.632 3.960 0.039 0.000 0.246 148 G C 0.685 175.582 174.900 -0.005 0.000 0.984 148 G CA 0.439 45.535 45.100 -0.006 0.000 0.633 148 G HN 0.859 nan 8.290 nan 0.000 0.525 149 A N -0.582 122.235 122.820 -0.006 0.000 1.968 149 A HA 0.544 4.887 4.320 0.039 0.000 0.217 149 A C 1.265 178.849 177.584 0.001 0.000 1.169 149 A CA 1.733 53.768 52.037 -0.004 0.000 0.638 149 A CB 0.135 19.134 19.000 -0.002 0.000 0.812 149 A HN 1.087 nan 8.150 nan 0.000 0.446 150 V N 1.737 121.658 119.914 0.012 0.000 2.370 150 V HA 0.476 4.620 4.120 0.039 0.000 0.279 150 V C 0.203 176.321 176.094 0.041 0.000 1.029 150 V CA 0.065 62.392 62.300 0.045 0.000 0.870 150 V CB 0.910 32.782 31.823 0.081 0.000 0.984 150 V HN 0.526 nan 8.190 nan 0.000 0.451 151 T N 2.684 117.254 114.554 0.027 0.000 2.916 151 T HA 0.520 4.893 4.350 0.039 0.000 0.292 151 T C -2.330 172.393 174.700 0.038 0.000 1.064 151 T CA -2.160 59.952 62.100 0.021 0.000 1.011 151 T CB 2.251 71.115 68.868 -0.006 0.000 1.152 151 T HN 0.318 nan 8.240 nan 0.000 0.510 152 P HA -0.009 nan 4.420 nan 0.000 0.226 152 P C 1.021 178.345 177.300 0.041 0.000 1.153 152 P CA 0.752 63.893 63.100 0.069 0.000 0.777 152 P CB -0.007 31.722 31.700 0.048 0.000 0.794 153 D N -0.956 119.437 120.400 -0.013 0.000 2.347 153 D HA -0.045 4.618 4.640 0.039 0.000 0.213 153 D C 0.675 176.896 176.300 -0.133 0.000 0.985 153 D CA 0.146 54.122 54.000 -0.041 0.000 0.879 153 D CB -0.515 40.271 40.800 -0.024 0.000 0.919 153 D HN 0.177 nan 8.370 nan 0.000 0.526 154 L N 0.373 121.438 121.223 -0.264 0.000 2.461 154 L HA 0.214 4.578 4.340 0.039 0.000 0.272 154 L C 1.694 178.183 176.870 -0.635 0.000 1.197 154 L CA -0.019 54.484 54.840 -0.562 0.000 0.836 154 L CB 0.721 42.211 42.059 -0.950 0.000 1.105 154 L HN -0.173 nan 8.230 nan 0.000 0.477 155 R N 1.290 121.469 120.500 -0.534 0.000 2.568 155 R HA 0.412 4.776 4.340 0.039 0.000 0.254 155 R C -0.490 175.743 176.300 -0.111 0.000 0.925 155 R CA 0.093 56.048 56.100 -0.241 0.000 1.025 155 R CB 1.103 31.294 30.300 -0.183 0.000 1.428 155 R HN 0.674 nan 8.270 nan 0.000 0.573 156 A N 1.920 124.614 122.820 -0.209 0.000 2.513 156 A HA 0.479 4.823 4.320 0.039 0.000 0.285 156 A C -0.928 176.669 177.584 0.021 0.000 1.047 156 A CA -0.721 51.315 52.037 -0.001 0.000 0.864 156 A CB 0.686 19.664 19.000 -0.037 0.000 1.373 156 A HN 0.302 nan 8.150 nan 0.000 0.403 157 I N 0.139 120.823 120.570 0.191 0.000 2.545 157 I HA 0.848 5.041 4.170 0.039 0.000 0.292 157 I C -1.330 174.984 176.117 0.328 0.000 1.040 157 I CA -1.200 60.236 61.300 0.226 0.000 1.068 157 I CB 1.907 40.031 38.000 0.205 0.000 1.251 157 I HN 0.468 nan 8.210 nan 0.000 0.424 158 L N 5.783 127.172 121.223 0.276 0.000 2.287 158 L HA 0.616 4.979 4.340 0.039 0.000 0.287 158 L C 0.009 177.053 176.870 0.290 0.000 1.022 158 L CA 0.322 55.323 54.840 0.268 0.000 0.814 158 L CB 1.505 43.693 42.059 0.214 0.000 1.217 158 L HN 0.879 nan 8.230 nan 0.000 0.420 159 T N 1.990 116.747 114.554 0.338 0.000 2.797 159 T HA 0.567 4.940 4.350 0.039 0.000 0.279 159 T C -0.539 174.325 174.700 0.273 0.000 0.991 159 T CA -0.838 61.453 62.100 0.320 0.000 0.979 159 T CB 1.340 70.449 68.868 0.401 0.000 0.943 159 T HN 0.640 nan 8.240 nan 0.000 0.444 160 N N 1.153 120.015 118.700 0.270 0.000 2.329 160 N HA 0.635 5.398 4.740 0.039 0.000 0.282 160 N C -1.901 173.774 175.510 0.274 0.000 1.198 160 N CA -0.640 52.575 53.050 0.276 0.000 0.790 160 N CB 2.466 41.134 38.487 0.302 0.000 1.579 160 N HN 1.064 nan 8.380 nan 0.000 0.475 161 A N 1.480 124.441 122.820 0.235 0.000 2.572 161 A HA 0.733 5.077 4.320 0.039 0.000 0.295 161 A C -2.032 175.683 177.584 0.218 0.000 1.072 161 A CA -0.551 51.587 52.037 0.169 0.000 0.691 161 A CB 1.582 20.665 19.000 0.139 0.000 1.291 161 A HN 0.542 nan 8.150 nan 0.000 0.404 162 L N 1.817 123.172 121.223 0.219 0.000 2.470 162 L HA 0.757 5.120 4.340 0.039 0.000 0.268 162 L C -1.381 175.744 176.870 0.425 0.000 0.964 162 L CA -0.187 54.804 54.840 0.252 0.000 0.839 162 L CB 1.661 43.783 42.059 0.105 0.000 1.276 162 L HN 0.872 nan 8.230 nan 0.000 0.403 163 W N 6.828 128.275 121.300 0.244 0.000 2.736 163 W HA 0.878 5.558 4.660 0.034 0.000 0.335 163 W C -1.708 174.972 176.519 0.270 0.000 1.059 163 W CA -0.504 56.991 57.345 0.250 0.000 1.226 163 W CB 2.133 31.664 29.460 0.118 0.000 1.416 163 W HN 0.900 nan 8.180 nan 0.000 0.505 164 A N 4.366 126.654 122.820 -0.887 0.000 2.604 164 A HA 0.571 4.915 4.320 0.039 0.000 0.295 164 A C -2.077 174.625 177.584 -1.469 0.000 1.067 164 A CA -0.884 50.497 52.037 -1.093 0.000 0.683 164 A CB 2.287 21.091 19.000 -0.327 0.000 1.281 164 A HN 0.590 nan 8.150 nan 0.000 0.407 165 K N 0.961 120.741 120.400 -1.034 0.000 2.397 165 K HA 0.692 5.036 4.320 0.039 0.000 0.253 165 K C -0.520 175.741 176.600 -0.565 0.000 0.932 165 K CA -0.463 55.386 56.287 -0.729 0.000 0.795 165 K CB 1.865 34.084 32.500 -0.469 0.000 1.159 165 K HN 1.091 nan 8.250 nan 0.000 0.424 166 A N 4.260 126.693 122.820 -0.644 0.000 2.310 166 A HA 0.245 4.589 4.320 0.039 0.000 0.300 166 A C -0.233 176.773 177.584 -0.962 0.000 1.269 166 A CA -0.360 51.199 52.037 -0.796 0.000 0.909 166 A CB 0.114 18.476 19.000 -1.064 0.000 1.144 166 A HN 0.811 nan 8.150 nan 0.000 0.540 167 R N 3.531 123.695 120.500 -0.560 0.000 2.296 167 R HA 0.240 4.603 4.340 0.039 0.000 0.327 167 R C -1.045 175.172 176.300 -0.138 0.000 1.137 167 R CA -0.402 55.501 56.100 -0.328 0.000 1.020 167 R CB 0.191 30.425 30.300 -0.109 0.000 1.110 167 R HN 0.795 nan 8.270 nan 0.000 0.499 168 W N 2.676 124.047 121.300 0.119 0.000 2.170 168 W HA 0.021 4.699 4.660 0.031 0.000 0.342 168 W C 1.481 178.021 176.519 0.035 0.000 1.294 168 W CA -0.454 56.929 57.345 0.064 0.000 1.246 168 W CB 0.495 29.982 29.460 0.045 0.000 1.156 168 W HN 0.501 nan 8.180 nan 0.000 0.572 169 T N 1.067 115.698 114.554 0.130 0.000 2.788 169 T HA -0.115 4.259 4.350 0.039 0.000 0.268 169 T C 0.602 175.326 174.700 0.039 0.000 1.044 169 T CA 1.213 63.219 62.100 -0.156 0.000 1.139 169 T CB -0.167 68.597 68.868 -0.174 0.000 0.867 169 T HN 0.350 nan 8.240 nan 0.000 0.454 170 T N 3.948 118.545 114.554 0.071 0.000 2.842 170 T HA 0.368 4.742 4.350 0.039 0.000 0.308 170 T C -2.632 172.085 174.700 0.029 0.000 1.041 170 T CA -1.364 60.750 62.100 0.024 0.000 0.964 170 T CB 1.903 70.731 68.868 -0.066 0.000 0.972 170 T HN 0.076 nan 8.240 nan 0.000 0.460 171 P HA 0.255 nan 4.420 nan 0.000 0.272 171 P C -0.508 176.825 177.300 0.056 0.000 1.230 171 P CA -0.569 62.661 63.100 0.216 0.000 0.788 171 P CB 0.571 32.413 31.700 0.237 0.000 0.949 172 F N 0.005 120.011 119.950 0.093 0.000 2.471 172 F HA 0.097 4.644 4.527 0.033 0.000 0.353 172 F C 1.574 177.401 175.800 0.046 0.000 1.113 172 F CA 0.234 58.247 58.000 0.022 0.000 1.262 172 F CB 0.087 39.088 39.000 0.003 0.000 1.146 172 F HN 0.216 nan 8.300 nan 0.000 0.578 173 E N 2.122 122.422 120.200 0.167 0.000 2.217 173 E HA 0.191 4.564 4.350 0.039 0.000 0.279 173 E C 0.588 177.216 176.600 0.048 0.000 1.068 173 E CA -0.116 56.337 56.400 0.089 0.000 0.882 173 E CB 1.081 30.768 29.700 -0.021 0.000 1.039 173 E HN 0.789 nan 8.360 nan 0.000 0.418 174 A N 4.309 127.206 122.820 0.127 0.000 1.972 174 A HA -0.219 4.125 4.320 0.039 0.000 0.219 174 A C 1.862 179.499 177.584 0.089 0.000 1.169 174 A CA 1.432 53.536 52.037 0.113 0.000 0.635 174 A CB -0.621 18.455 19.000 0.128 0.000 0.810 174 A HN 0.814 nan 8.150 nan 0.000 0.446 175 H N -0.840 118.281 119.070 0.085 0.000 2.546 175 H HA 0.139 4.710 4.556 0.025 0.000 0.277 175 H C 1.305 176.676 175.328 0.072 0.000 1.004 175 H CA 1.041 57.129 56.048 0.067 0.000 1.231 175 H CB -0.395 29.398 29.762 0.051 0.000 1.382 175 H HN 0.462 nan 8.280 nan 0.000 0.580 176 L N 1.436 122.425 121.223 -0.389 0.000 2.592 176 L HA 0.112 4.476 4.340 0.039 0.000 0.227 176 L C 0.351 177.251 176.870 0.050 0.000 1.127 176 L CA -0.064 54.657 54.840 -0.200 0.000 0.884 176 L CB 0.134 42.059 42.059 -0.222 0.000 1.065 176 L HN 0.034 nan 8.230 nan 0.000 0.457 177 T N 2.737 117.338 114.554 0.078 0.000 2.834 177 T HA 0.315 4.689 4.350 0.039 0.000 0.298 177 T C 0.173 174.960 174.700 0.145 0.000 0.966 177 T CA -0.097 62.089 62.100 0.144 0.000 1.141 177 T CB 0.350 69.258 68.868 0.067 0.000 0.905 177 T HN 0.395 nan 8.240 nan 0.000 0.535 178 R N 1.001 121.636 120.500 0.225 0.000 2.739 178 R HA 0.778 5.141 4.340 0.039 0.000 0.271 178 R C -0.998 175.439 176.300 0.229 0.000 1.010 178 R CA -1.230 54.971 56.100 0.169 0.000 0.897 178 R CB 1.178 31.533 30.300 0.092 0.000 1.236 178 R HN 0.518 nan 8.270 nan 0.000 0.466 179 A N 0.847 123.765 122.820 0.163 0.000 2.498 179 A HA 0.566 4.909 4.320 0.039 0.000 0.239 179 A C 0.241 177.948 177.584 0.206 0.000 1.068 179 A CA 0.675 52.825 52.037 0.189 0.000 0.766 179 A CB 0.148 19.218 19.000 0.117 0.000 1.003 179 A HN 0.935 nan 8.150 nan 0.000 0.497 180 G N -0.108 108.882 108.800 0.317 0.000 2.695 180 G HA2 0.560 4.544 3.960 0.039 0.000 0.290 180 G HA3 0.560 4.544 3.960 0.039 0.000 0.290 180 G C -0.805 174.254 174.900 0.266 0.000 1.410 180 G CA -0.420 44.735 45.100 0.092 0.000 0.844 180 G HN 0.696 nan 8.290 nan 0.000 0.478 181 T N 0.834 115.447 114.554 0.098 0.000 2.771 181 T HA 0.472 4.845 4.350 0.039 0.000 0.291 181 T C -1.222 173.675 174.700 0.329 0.000 0.954 181 T CA 0.218 62.428 62.100 0.183 0.000 1.045 181 T CB 0.695 69.598 68.868 0.057 0.000 0.917 181 T HN 0.327 nan 8.240 nan 0.000 0.484 182 F N 3.031 123.126 119.950 0.242 0.000 2.482 182 F HA 0.591 5.142 4.527 0.040 0.000 0.331 182 F C 0.075 175.939 175.800 0.105 0.000 1.115 182 F CA -1.517 56.614 58.000 0.218 0.000 0.955 182 F CB 1.333 40.437 39.000 0.175 0.000 1.136 182 F HN 0.293 nan 8.300 nan 0.000 0.452 183 R N 4.033 124.407 120.500 -0.211 0.000 2.325 183 R HA 0.255 4.618 4.340 0.039 0.000 0.323 183 R C -0.147 176.192 176.300 0.064 0.000 1.177 183 R CA 0.051 56.105 56.100 -0.078 0.000 1.018 183 R CB -0.302 29.898 30.300 -0.166 0.000 1.070 183 R HN 0.791 nan 8.270 nan 0.000 0.495 184 T N 1.008 115.710 114.554 0.247 0.000 2.810 184 T HA 0.396 4.770 4.350 0.039 0.000 0.277 184 T C -1.577 173.196 174.700 0.121 0.000 0.973 184 T CA -1.600 60.656 62.100 0.260 0.000 0.949 184 T CB 1.133 70.129 68.868 0.213 0.000 1.075 184 T HN 0.321 nan 8.240 nan 0.000 0.537 185 P HA 0.158 nan 4.420 nan 0.000 0.229 185 P C 1.142 178.468 177.300 0.044 0.000 1.160 185 P CA 0.722 63.854 63.100 0.053 0.000 0.777 185 P CB -0.173 31.552 31.700 0.043 0.000 0.814 186 R N 0.270 120.801 120.500 0.053 0.000 2.391 186 R HA 0.553 4.916 4.340 0.039 0.000 0.249 186 R C 1.071 177.399 176.300 0.046 0.000 0.957 186 R CA 0.543 56.669 56.100 0.043 0.000 1.093 186 R CB -1.341 28.985 30.300 0.042 0.000 1.156 186 R HN 0.364 nan 8.270 nan 0.000 0.526 187 G N -0.031 108.799 108.800 0.051 0.000 2.610 187 G HA2 -0.097 3.886 3.960 0.039 0.000 0.304 187 G HA3 -0.097 3.886 3.960 0.039 0.000 0.304 187 G C -2.934 172.007 174.900 0.069 0.000 1.309 187 G CA -0.406 44.721 45.100 0.045 0.000 0.906 187 G HN 0.351 nan 8.290 nan 0.000 0.521 188 P HA 0.463 nan 4.420 nan 0.000 0.271 188 P C -0.622 176.740 177.300 0.102 0.000 1.216 188 P CA 0.164 63.312 63.100 0.080 0.000 0.771 188 P CB 1.243 32.971 31.700 0.047 0.000 0.864 189 K N 2.535 123.027 120.400 0.153 0.000 2.464 189 K HA 0.425 4.768 4.320 0.039 0.000 0.253 189 K C -0.174 176.526 176.600 0.168 0.000 0.933 189 K CA -0.899 55.470 56.287 0.136 0.000 0.801 189 K CB 2.076 34.650 32.500 0.124 0.000 1.271 189 K HN 0.411 nan 8.250 nan 0.000 0.430 190 R N 1.376 121.952 120.500 0.126 0.000 2.267 190 R HA 0.444 4.808 4.340 0.039 0.000 0.319 190 R C 0.043 176.419 176.300 0.128 0.000 1.067 190 R CA -0.328 55.857 56.100 0.143 0.000 0.936 190 R CB 0.441 30.800 30.300 0.099 0.000 1.006 190 R HN 0.569 nan 8.270 nan 0.000 0.452 191 V N 0.597 120.619 119.914 0.180 0.000 3.007 191 V HA 0.620 4.764 4.120 0.039 0.000 0.311 191 V C -2.705 173.454 176.094 0.109 0.000 1.120 191 V CA -3.095 59.243 62.300 0.063 0.000 0.980 191 V CB 2.518 34.288 31.823 -0.088 0.000 1.033 191 V HN 0.433 nan 8.190 nan 0.000 0.429 192 P HA 0.339 nan 4.420 nan 0.000 0.271 192 P C -1.196 176.065 177.300 -0.066 0.000 1.233 192 P CA 0.519 63.643 63.100 0.039 0.000 0.764 192 P CB -0.171 31.518 31.700 -0.017 0.000 0.825 193 F N 2.913 122.850 119.950 -0.021 0.000 2.420 193 F HA 0.416 4.965 4.527 0.036 0.000 0.342 193 F C 0.946 176.626 175.800 -0.201 0.000 1.113 193 F CA -0.562 57.355 58.000 -0.138 0.000 1.059 193 F CB 0.946 39.844 39.000 -0.169 0.000 1.128 193 F HN 0.095 nan 8.300 nan 0.000 0.475 194 M N 3.439 122.914 119.600 -0.209 0.000 2.250 194 M HA 0.330 4.834 4.480 0.039 0.000 0.344 194 M C -1.077 175.088 176.300 -0.225 0.000 1.150 194 M CA -0.029 55.108 55.300 -0.272 0.000 1.147 194 M CB 0.839 32.935 32.600 -0.840 0.000 1.498 194 M HN 0.545 nan 8.290 nan 0.000 0.461 195 H N 0.877 120.067 119.070 0.200 0.000 2.667 195 H HA 0.668 5.245 4.556 0.035 0.000 0.353 195 H C -1.020 174.466 175.328 0.263 0.000 1.072 195 H CA -0.824 55.359 56.048 0.224 0.000 1.214 195 H CB 1.684 31.502 29.762 0.094 0.000 1.600 195 H HN 0.585 nan 8.280 nan 0.000 0.527 196 R N 1.696 122.349 120.500 0.254 0.000 2.604 196 R HA 0.530 4.893 4.340 0.039 0.000 0.270 196 R C -1.694 174.602 176.300 -0.006 0.000 1.052 196 R CA -0.595 55.514 56.100 0.015 0.000 0.902 196 R CB 1.640 31.743 30.300 -0.329 0.000 1.233 196 R HN 0.596 nan 8.270 nan 0.000 0.455 197 T N 3.548 118.083 114.554 -0.032 0.000 2.815 197 T HA 0.459 4.833 4.350 0.039 0.000 0.289 197 T C -1.226 173.433 174.700 -0.068 0.000 1.000 197 T CA -0.593 61.484 62.100 -0.039 0.000 0.958 197 T CB 1.012 69.870 68.868 -0.017 0.000 0.944 197 T HN 0.593 nan 8.240 nan 0.000 0.442 198 K N 2.094 122.442 120.400 -0.088 0.000 2.587 198 K HA 0.483 4.827 4.320 0.039 0.000 0.276 198 K C -0.634 175.916 176.600 -0.084 0.000 0.956 198 K CA -0.780 55.452 56.287 -0.091 0.000 0.857 198 K CB 1.464 33.886 32.500 -0.130 0.000 1.431 198 K HN 0.575 nan 8.250 nan 0.000 0.420 199 T N 1.403 115.921 114.554 -0.061 0.000 2.870 199 T HA 0.456 4.830 4.350 0.039 0.000 0.300 199 T C 0.357 175.030 174.700 -0.045 0.000 0.989 199 T CA -0.405 61.667 62.100 -0.047 0.000 1.139 199 T CB -0.013 68.839 68.868 -0.026 0.000 0.920 199 T HN 0.617 nan 8.240 nan 0.000 0.537 200 M N 0.707 120.277 119.600 -0.050 0.000 2.682 200 M HA 0.592 5.095 4.480 0.039 0.000 0.272 200 M C -3.350 172.927 176.300 -0.037 0.000 1.232 200 M CA -2.617 52.646 55.300 -0.061 0.000 0.849 200 M CB 1.604 34.115 32.600 -0.148 0.000 1.695 200 M HN 0.146 nan 8.290 nan 0.000 0.481 201 P HA 0.149 nan 4.420 nan 0.000 0.267 201 P C -1.949 175.346 177.300 -0.007 0.000 1.205 201 P CA 0.559 63.638 63.100 -0.035 0.000 0.765 201 P CB -0.082 31.578 31.700 -0.067 0.000 0.828 202 Y N 3.089 123.320 120.300 -0.116 0.000 2.457 202 Y HA 0.676 5.250 4.550 0.039 0.000 0.343 202 Y C -1.447 174.420 175.900 -0.054 0.000 0.994 202 Y CA -0.986 57.049 58.100 -0.108 0.000 1.031 202 Y CB 1.586 39.994 38.460 -0.087 0.000 1.246 202 Y HN 0.555 nan 8.280 nan 0.000 0.449 203 A N 2.975 125.350 122.820 -0.742 0.000 2.539 203 A HA 0.821 5.165 4.320 0.039 0.000 0.296 203 A C -1.051 176.167 177.584 -0.610 0.000 1.073 203 A CA -0.315 51.380 52.037 -0.569 0.000 0.700 203 A CB 1.357 20.199 19.000 -0.262 0.000 1.296 203 A HN 0.962 nan 8.150 nan 0.000 0.405 204 T N -1.495 112.854 114.554 -0.341 0.000 2.893 204 T HA 0.880 5.253 4.350 0.039 0.000 0.291 204 T C -0.558 174.126 174.700 -0.025 0.000 1.028 204 T CA -0.167 61.858 62.100 -0.124 0.000 0.995 204 T CB 1.782 70.616 68.868 -0.057 0.000 1.051 204 T HN 2.263 nan 8.240 nan 0.000 0.470 205 A N 2.546 125.407 122.820 0.069 0.000 2.485 205 A HA 0.695 5.038 4.320 0.039 0.000 0.285 205 A C 0.241 177.922 177.584 0.161 0.000 1.045 205 A CA -1.021 51.059 52.037 0.071 0.000 0.792 205 A CB 0.674 19.685 19.000 0.018 0.000 1.307 205 A HN 0.959 nan 8.150 nan 0.000 0.406 206 R N 1.494 122.069 120.500 0.126 0.000 3.405 206 R HA -0.257 4.106 4.340 0.039 0.000 0.258 206 R C 1.224 177.663 176.300 0.231 0.000 1.030 206 R CA 1.454 57.650 56.100 0.160 0.000 0.691 206 R CB -1.880 28.513 30.300 0.155 0.000 1.093 206 R HN 2.560 nan 8.270 nan 0.000 0.448 207 G N -2.150 106.748 108.800 0.163 0.000 2.225 207 G HA2 -0.323 3.660 3.960 0.039 0.000 0.254 207 G HA3 -0.323 3.660 3.960 0.039 0.000 0.254 207 G C -0.013 174.928 174.900 0.068 0.000 0.988 207 G CA 0.295 45.449 45.100 0.090 0.000 0.625 207 G HN 0.348 nan 8.290 nan 0.000 0.527 208 W N 1.035 122.355 121.300 0.034 0.000 2.237 208 W HA 0.775 5.458 4.660 0.038 0.000 0.335 208 W C 1.022 177.579 176.519 0.062 0.000 1.230 208 W CA -0.341 57.037 57.345 0.056 0.000 1.253 208 W CB 0.567 30.058 29.460 0.052 0.000 1.129 208 W HN 0.109 nan 8.180 nan 0.000 0.590 209 R N 2.406 123.118 120.500 0.354 0.000 2.686 209 R HA 0.712 5.076 4.340 0.039 0.000 0.283 209 R C -1.011 175.598 176.300 0.515 0.000 0.978 209 R CA -1.119 55.192 56.100 0.352 0.000 0.897 209 R CB 2.424 32.970 30.300 0.410 0.000 1.192 209 R HN 0.521 nan 8.270 nan 0.000 0.457 210 M N 2.671 122.456 119.600 0.307 0.000 2.433 210 M HA 0.452 4.955 4.480 0.039 0.000 0.290 210 M C -1.501 174.718 176.300 -0.135 0.000 1.173 210 M CA -0.926 54.482 55.300 0.180 0.000 0.905 210 M CB 2.365 35.035 32.600 0.117 0.000 1.692 210 M HN 0.562 nan 8.290 nan 0.000 0.462 211 V N 0.261 119.961 119.914 -0.357 0.000 2.960 211 V HA 0.845 4.989 4.120 0.039 0.000 0.315 211 V C -0.733 175.252 176.094 -0.183 0.000 1.087 211 V CA -0.378 61.714 62.300 -0.347 0.000 0.982 211 V CB 1.940 33.389 31.823 -0.623 0.000 1.039 211 V HN 0.855 nan 8.190 nan 0.000 0.437 212 T N 3.941 118.386 114.554 -0.182 0.000 2.809 212 T HA 0.631 5.005 4.350 0.039 0.000 0.284 212 T C -0.489 174.021 174.700 -0.316 0.000 0.992 212 T CA -0.204 61.793 62.100 -0.171 0.000 0.957 212 T CB 1.029 69.814 68.868 -0.139 0.000 0.942 212 T HN 0.656 nan 8.240 nan 0.000 0.439 213 L N 3.841 124.934 121.223 -0.217 0.000 2.275 213 L HA 0.428 4.792 4.340 0.039 0.000 0.288 213 L C 0.135 176.969 176.870 -0.060 0.000 1.046 213 L CA -0.786 53.907 54.840 -0.245 0.000 0.805 213 L CB 0.614 42.442 42.059 -0.386 0.000 1.193 213 L HN 0.691 nan 8.230 nan 0.000 0.426 214 H N 1.902 121.033 119.070 0.102 0.000 2.548 214 H HA 0.619 5.198 4.556 0.038 0.000 0.331 214 H C -0.122 175.343 175.328 0.228 0.000 1.093 214 H CA -0.351 55.774 56.048 0.127 0.000 1.367 214 H CB 1.391 31.170 29.762 0.028 0.000 1.455 214 H HN 0.728 nan 8.280 nan 0.000 0.519 215 A N 2.728 125.724 122.820 0.292 0.000 2.435 215 A HA 0.360 4.704 4.320 0.039 0.000 0.296 215 A C -0.649 176.946 177.584 0.018 0.000 1.147 215 A CA -0.854 51.274 52.037 0.152 0.000 0.775 215 A CB 0.967 19.984 19.000 0.028 0.000 1.340 215 A HN 0.751 nan 8.150 nan 0.000 0.427 216 H N 0.546 119.630 119.070 0.024 0.000 2.745 216 H HA 0.066 4.644 4.556 0.038 0.000 0.373 216 H C -0.360 174.957 175.328 -0.017 0.000 1.226 216 H CA 1.644 57.693 56.048 0.002 0.000 1.435 216 H CB 0.453 30.203 29.762 -0.019 0.000 1.461 216 H HN 0.766 nan 8.280 nan 0.000 0.616 217 D N 1.540 122.016 120.400 0.127 0.000 2.699 217 D HA -0.198 4.465 4.640 0.039 0.000 0.239 217 D C 0.046 176.359 176.300 0.023 0.000 1.136 217 D CA 1.257 55.287 54.000 0.051 0.000 0.668 217 D CB -1.148 39.666 40.800 0.024 0.000 1.060 217 D HN 0.769 nan 8.370 nan 0.000 0.429 218 E N -2.268 117.948 120.200 0.027 0.000 2.791 218 E HA -0.253 4.120 4.350 0.039 0.000 0.271 218 E C 0.367 176.990 176.600 0.038 0.000 1.044 218 E CA 0.477 56.891 56.400 0.024 0.000 0.814 218 E CB -0.981 28.724 29.700 0.007 0.000 1.400 218 E HN 0.539 nan 8.360 nan 0.000 0.423 219 L N 0.467 121.718 121.223 0.047 0.000 2.289 219 L HA 0.591 4.954 4.340 0.039 0.000 0.285 219 L C -0.189 176.757 176.870 0.128 0.000 1.049 219 L CA -0.126 54.748 54.840 0.056 0.000 0.804 219 L CB 0.858 42.921 42.059 0.007 0.000 1.195 219 L HN 0.101 nan 8.230 nan 0.000 0.428 220 A N 4.761 127.670 122.820 0.148 0.000 2.365 220 A HA 0.774 5.117 4.320 0.039 0.000 0.318 220 A C -1.380 176.321 177.584 0.195 0.000 1.091 220 A CA -0.524 51.633 52.037 0.200 0.000 0.763 220 A CB 1.865 20.995 19.000 0.217 0.000 1.248 220 A HN 0.445 nan 8.150 nan 0.000 0.442 221 V N 3.269 123.321 119.914 0.230 0.000 2.380 221 V HA 0.286 4.430 4.120 0.039 0.000 0.286 221 V C -1.099 175.108 176.094 0.188 0.000 1.015 221 V CA -0.817 61.636 62.300 0.256 0.000 0.834 221 V CB 1.389 33.469 31.823 0.428 0.000 1.009 221 V HN 0.883 nan 8.190 nan 0.000 0.428 222 D N 3.523 124.036 120.400 0.188 0.000 2.256 222 D HA 0.464 5.128 4.640 0.039 0.000 0.250 222 D C -0.320 176.115 176.300 0.225 0.000 1.093 222 D CA -0.011 54.090 54.000 0.168 0.000 0.882 222 D CB 2.465 43.378 40.800 0.189 0.000 1.185 222 D HN 0.264 nan 8.370 nan 0.000 0.437 223 V N 3.039 123.078 119.914 0.209 0.000 2.487 223 V HA 0.373 4.517 4.120 0.039 0.000 0.298 223 V C -0.306 176.048 176.094 0.433 0.000 1.028 223 V CA -0.765 61.736 62.300 0.335 0.000 0.860 223 V CB 1.521 33.512 31.823 0.281 0.000 0.991 223 V HN 0.293 nan 8.190 nan 0.000 0.427 224 L N 5.799 127.350 121.223 0.546 0.000 2.362 224 L HA 0.611 4.975 4.340 0.039 0.000 0.275 224 L C -0.554 176.693 176.870 0.628 0.000 0.998 224 L CA -0.074 55.137 54.840 0.618 0.000 0.820 224 L CB 1.838 44.270 42.059 0.623 0.000 1.270 224 L HN 0.456 nan 8.230 nan 0.000 0.415 225 L N 5.677 127.185 121.223 0.475 0.000 2.313 225 L HA 0.588 4.951 4.340 0.039 0.000 0.283 225 L C -2.069 174.717 176.870 -0.140 0.000 1.013 225 L CA -1.641 53.288 54.840 0.147 0.000 0.816 225 L CB 1.989 43.985 42.059 -0.105 0.000 1.236 225 L HN 0.382 nan 8.230 nan 0.000 0.419 226 P HA 0.232 nan 4.420 nan 0.000 0.275 226 P C -2.689 174.151 177.300 -0.766 0.000 1.266 226 P CA -1.708 60.532 63.100 -1.432 0.000 0.793 226 P CB -0.425 30.624 31.700 -1.086 0.000 1.074 227 P HA 0.029 nan 4.420 nan 0.000 0.268 227 P C 1.325 178.476 177.300 -0.248 0.000 1.205 227 P CA 0.450 63.343 63.100 -0.344 0.000 0.771 227 P CB -0.127 31.431 31.700 -0.236 0.000 0.858 228 G N 1.942 110.638 108.800 -0.172 0.000 2.462 228 G HA2 -0.242 3.741 3.960 0.039 0.000 0.220 228 G HA3 -0.242 3.741 3.960 0.039 0.000 0.220 228 G C 1.155 175.991 174.900 -0.107 0.000 1.121 228 G CA 1.253 46.271 45.100 -0.137 0.000 0.758 228 G HN 0.591 nan 8.290 nan 0.000 0.559 229 T N -2.918 111.580 114.554 -0.092 0.000 3.113 229 T HA 0.097 4.471 4.350 0.039 0.000 0.256 229 T C 0.976 175.640 174.700 -0.060 0.000 1.131 229 T CA 0.620 62.682 62.100 -0.063 0.000 1.074 229 T CB 0.133 68.975 68.868 -0.043 0.000 0.944 229 T HN 0.164 nan 8.240 nan 0.000 0.516 230 N N 0.312 118.958 118.700 -0.090 0.000 2.711 230 N HA 0.547 5.310 4.740 0.039 0.000 0.263 230 N C 0.744 176.192 175.510 -0.104 0.000 1.667 230 N CA 0.084 53.092 53.050 -0.069 0.000 0.785 230 N CB 0.622 39.086 38.487 -0.038 0.000 1.231 230 N HN 0.199 nan 8.380 nan 0.000 0.503 231 A N 0.401 123.165 122.820 -0.092 0.000 2.121 231 A HA 0.144 4.488 4.320 0.039 0.000 0.218 231 A C 1.680 179.236 177.584 -0.047 0.000 1.154 231 A CA 1.499 53.474 52.037 -0.103 0.000 0.679 231 A CB -0.089 18.853 19.000 -0.096 0.000 0.795 231 A HN 0.473 nan 8.150 nan 0.000 0.458 232 A N -0.854 121.964 122.820 -0.004 0.000 2.345 232 A HA 0.653 4.997 4.320 0.039 0.000 0.225 232 A C 1.138 178.797 177.584 0.125 0.000 1.243 232 A CA 0.497 52.565 52.037 0.053 0.000 0.875 232 A CB -0.729 18.294 19.000 0.039 0.000 0.929 232 A HN 0.831 nan 8.150 nan 0.000 0.502 233 A N -0.217 122.675 122.820 0.121 0.000 2.466 233 A HA 0.495 4.838 4.320 0.039 0.000 0.238 233 A C 0.047 177.883 177.584 0.419 0.000 1.074 233 A CA 0.151 52.328 52.037 0.233 0.000 0.774 233 A CB 0.184 19.317 19.000 0.222 0.000 1.015 233 A HN 0.484 nan 8.150 nan 0.000 0.498 234 V N 4.030 124.159 119.914 0.359 0.000 2.513 234 V HA 0.432 4.576 4.120 0.039 0.000 0.299 234 V C -1.923 174.211 176.094 0.066 0.000 1.035 234 V CA -1.311 61.122 62.300 0.222 0.000 0.889 234 V CB 1.513 33.442 31.823 0.177 0.000 0.988 234 V HN 0.935 nan 8.190 nan 0.000 0.440 235 P HA 0.296 nan 4.420 nan 0.000 0.272 235 P C -0.437 176.677 177.300 -0.310 0.000 1.240 235 P CA 0.015 62.761 63.100 -0.591 0.000 0.791 235 P CB 0.794 32.118 31.700 -0.627 0.000 0.978 236 T N -3.829 110.512 114.554 -0.353 0.000 2.926 236 T HA 0.602 4.976 4.350 0.039 0.000 0.289 236 T C 1.174 175.742 174.700 -0.221 0.000 1.054 236 T CA -0.242 61.722 62.100 -0.227 0.000 1.015 236 T CB 1.378 70.141 68.868 -0.175 0.000 1.167 236 T HN 0.313 nan 8.240 nan 0.000 0.526 237 A N 0.946 123.647 122.820 -0.199 0.000 1.865 237 A HA 0.117 4.461 4.320 0.039 0.000 0.217 237 A C -0.303 177.225 177.584 -0.094 0.000 1.191 237 A CA 1.466 53.415 52.037 -0.148 0.000 0.623 237 A CB -2.084 16.812 19.000 -0.172 0.000 0.826 237 A HN 0.728 nan 8.150 nan 0.000 0.444 238 P HA -0.148 nan 4.420 nan 0.000 0.216 238 P C 1.638 178.882 177.300 -0.093 0.000 1.150 238 P CA 0.910 63.971 63.100 -0.065 0.000 0.837 238 P CB -0.098 31.568 31.700 -0.056 0.000 0.786 239 L N -1.420 119.701 121.223 -0.170 0.000 2.046 239 L HA -0.141 4.223 4.340 0.039 0.000 0.208 239 L C 2.174 178.934 176.870 -0.183 0.000 1.077 239 L CA 1.707 56.399 54.840 -0.247 0.000 0.747 239 L CB -1.278 40.477 42.059 -0.508 0.000 0.896 239 L HN -0.170 nan 8.230 nan 0.000 0.432 240 L N -0.833 120.307 121.223 -0.139 0.000 2.046 240 L HA -0.221 4.143 4.340 0.039 0.000 0.208 240 L C 2.461 179.368 176.870 0.062 0.000 1.077 240 L CA 2.242 57.080 54.840 -0.003 0.000 0.747 240 L CB -1.151 40.949 42.059 0.068 0.000 0.896 240 L HN 0.282 nan 8.230 nan 0.000 0.432 241 T N -0.762 113.831 114.554 0.065 0.000 2.708 241 T HA -0.211 4.162 4.350 0.039 0.000 0.266 241 T C 1.950 176.623 174.700 -0.044 0.000 1.037 241 T CA 1.351 63.481 62.100 0.050 0.000 1.146 241 T CB -0.404 68.507 68.868 0.072 0.000 0.865 241 T HN 0.444 nan 8.240 nan 0.000 0.435 242 A N 1.155 123.946 122.820 -0.048 0.000 1.877 242 A HA 0.006 4.349 4.320 0.039 0.000 0.216 242 A C 2.311 179.847 177.584 -0.081 0.000 1.186 242 A CA 1.256 53.257 52.037 -0.060 0.000 0.620 242 A CB -0.888 18.079 19.000 -0.056 0.000 0.822 242 A HN 0.471 nan 8.150 nan 0.000 0.443 243 L N -1.689 119.487 121.223 -0.079 0.000 2.083 243 L HA -0.209 4.154 4.340 0.039 0.000 0.209 243 L C 2.632 179.428 176.870 -0.124 0.000 1.083 243 L CA 1.787 56.577 54.840 -0.082 0.000 0.752 243 L CB -0.608 41.428 42.059 -0.039 0.000 0.899 243 L HN 0.621 nan 8.230 nan 0.000 0.433 244 H N 0.068 118.965 119.070 -0.287 0.000 2.326 244 H HA -0.166 4.413 4.556 0.039 0.000 0.301 244 H C 2.459 177.592 175.328 -0.324 0.000 1.081 244 H CA 1.793 57.570 56.048 -0.451 0.000 1.334 244 H CB 0.088 29.173 29.762 -1.127 0.000 1.385 244 H HN 0.038 nan 8.280 nan 0.000 0.504 245 R N 0.386 120.755 120.500 -0.219 0.000 2.105 245 R HA -0.093 4.270 4.340 0.039 0.000 0.239 245 R C 1.620 177.817 176.300 -0.172 0.000 1.135 245 R CA 1.717 57.713 56.100 -0.174 0.000 0.967 245 R CB 0.004 30.250 30.300 -0.090 0.000 0.861 245 R HN 0.322 nan 8.270 nan 0.000 0.442 246 R N 0.094 120.501 120.500 -0.155 0.000 2.320 246 R HA 0.158 4.521 4.340 0.039 0.000 0.211 246 R C -0.032 176.177 176.300 -0.151 0.000 0.931 246 R CA -0.201 55.822 56.100 -0.127 0.000 1.071 246 R CB 0.570 30.810 30.300 -0.100 0.000 1.025 246 R HN 0.013 nan 8.270 nan 0.000 0.495 247 S N 0.912 116.489 115.700 -0.205 0.000 2.549 247 S HA 0.420 4.914 4.470 0.039 0.000 0.283 247 S C -0.071 174.452 174.600 -0.127 0.000 1.320 247 S CA -0.360 57.727 58.200 -0.189 0.000 1.058 247 S CB 1.364 64.410 63.200 -0.256 0.000 0.882 247 S HN 0.374 nan 8.310 nan 0.000 0.498 248 A N 2.336 125.120 122.820 -0.061 0.000 2.486 248 A HA 0.668 5.011 4.320 0.039 0.000 0.300 248 A C -0.144 177.451 177.584 0.018 0.000 1.048 248 A CA -0.671 51.354 52.037 -0.019 0.000 0.696 248 A CB 1.390 20.391 19.000 0.002 0.000 1.278 248 A HN 0.611 nan 8.150 nan 0.000 0.405 249 S N 0.920 116.625 115.700 0.009 0.000 2.515 249 S HA 0.485 4.978 4.470 0.039 0.000 0.285 249 S C 0.013 174.625 174.600 0.020 0.000 1.265 249 S CA 0.623 58.833 58.200 0.015 0.000 1.079 249 S CB -0.370 62.835 63.200 0.009 0.000 0.877 249 S HN 0.782 nan 8.310 nan 0.000 0.493 250 T N 3.859 118.422 114.554 0.015 0.000 2.952 250 T HA 0.261 4.635 4.350 0.039 0.000 0.305 250 T C -0.627 174.043 174.700 -0.051 0.000 1.064 250 T CA -0.638 61.459 62.100 -0.004 0.000 1.008 250 T CB 1.629 70.515 68.868 0.030 0.000 1.078 250 T HN 0.508 nan 8.240 nan 0.000 0.459 251 S N 2.231 117.895 115.700 -0.061 0.000 2.465 251 S HA 0.420 4.914 4.470 0.039 0.000 0.280 251 S C -0.279 174.255 174.600 -0.109 0.000 1.232 251 S CA -0.383 57.774 58.200 -0.072 0.000 1.066 251 S CB -0.355 62.813 63.200 -0.054 0.000 0.929 251 S HN 0.486 nan 8.310 nan 0.000 0.494 252 V N 5.879 125.726 119.914 -0.112 0.000 2.487 252 V HA 0.382 4.526 4.120 0.039 0.000 0.298 252 V C 0.082 176.137 176.094 -0.066 0.000 1.028 252 V CA -0.860 61.363 62.300 -0.127 0.000 0.860 252 V CB 1.788 33.510 31.823 -0.168 0.000 0.991 252 V HN 0.890 nan 8.190 nan 0.000 0.427 253 E N 4.086 124.268 120.200 -0.031 0.000 1.941 253 E HA 0.320 4.694 4.350 0.039 0.000 0.275 253 E C -1.071 175.573 176.600 0.074 0.000 1.113 253 E CA -0.601 55.811 56.400 0.020 0.000 0.878 253 E CB 0.902 30.614 29.700 0.019 0.000 1.070 253 E HN 0.531 nan 8.360 nan 0.000 0.399 254 L N 4.182 125.455 121.223 0.084 0.000 2.275 254 L HA 0.539 4.902 4.340 0.039 0.000 0.288 254 L C -1.000 175.947 176.870 0.127 0.000 1.046 254 L CA -0.211 54.710 54.840 0.136 0.000 0.805 254 L CB 1.394 43.505 42.059 0.085 0.000 1.193 254 L HN 0.487 nan 8.230 nan 0.000 0.426 255 A N 5.907 128.784 122.820 0.096 0.000 2.291 255 A HA 0.696 5.040 4.320 0.039 0.000 0.311 255 A C -1.508 176.160 177.584 0.139 0.000 1.224 255 A CA -0.450 51.556 52.037 -0.051 0.000 0.821 255 A CB 0.780 19.711 19.000 -0.115 0.000 1.172 255 A HN 0.692 nan 8.150 nan 0.000 0.494 256 L N 4.721 125.947 121.223 0.005 0.000 2.406 256 L HA 0.623 4.986 4.340 0.039 0.000 0.272 256 L C -2.763 173.909 176.870 -0.331 0.000 0.980 256 L CA -1.863 52.897 54.840 -0.134 0.000 0.831 256 L CB 2.136 44.106 42.059 -0.149 0.000 1.253 256 L HN 0.332 nan 8.230 nan 0.000 0.406 257 P HA 0.103 nan 4.420 nan 0.000 0.266 257 P C -1.062 176.129 177.300 -0.181 0.000 1.195 257 P CA -0.060 62.685 63.100 -0.591 0.000 0.768 257 P CB 0.366 31.667 31.700 -0.665 0.000 0.838 258 R N 3.685 124.071 120.500 -0.189 0.000 2.401 258 R HA 0.420 4.784 4.340 0.039 0.000 0.299 258 R C -0.468 175.858 176.300 0.044 0.000 1.064 258 R CA 0.077 56.121 56.100 -0.094 0.000 1.000 258 R CB -0.374 29.851 30.300 -0.124 0.000 0.973 258 R HN 0.511 nan 8.270 nan 0.000 0.438 259 F N 0.299 120.205 119.950 -0.074 0.000 2.668 259 F HA 0.539 5.090 4.527 0.040 0.000 0.309 259 F C -1.621 174.203 175.800 0.040 0.000 1.117 259 F CA -1.129 56.856 58.000 -0.025 0.000 0.951 259 F CB 1.614 40.618 39.000 0.006 0.000 1.323 259 F HN 0.483 nan 8.300 nan 0.000 0.451 260 E N 2.006 122.321 120.200 0.192 0.000 2.308 260 E HA 0.675 5.049 4.350 0.039 0.000 0.275 260 E C -2.491 174.280 176.600 0.285 0.000 0.890 260 E CA -0.940 55.539 56.400 0.132 0.000 0.754 260 E CB 2.670 32.461 29.700 0.153 0.000 1.207 260 E HN 0.830 nan 8.360 nan 0.000 0.426 261 L N 2.786 124.155 121.223 0.244 0.000 2.455 261 L HA 0.646 5.009 4.340 0.039 0.000 0.264 261 L C -1.423 175.558 176.870 0.185 0.000 0.968 261 L CA -0.084 54.886 54.840 0.216 0.000 0.827 261 L CB 2.338 44.554 42.059 0.262 0.000 1.317 261 L HN 0.572 nan 8.230 nan 0.000 0.407 262 T N 3.248 117.879 114.554 0.127 0.000 2.900 262 T HA 0.723 5.097 4.350 0.039 0.000 0.303 262 T C -1.715 173.010 174.700 0.042 0.000 1.142 262 T CA -0.302 61.868 62.100 0.117 0.000 1.007 262 T CB 1.380 70.308 68.868 0.099 0.000 1.156 262 T HN 0.691 nan 8.240 nan 0.000 0.490 263 Q N 3.207 123.005 119.800 -0.003 0.000 2.281 263 Q HA 0.384 4.747 4.340 0.039 0.000 0.263 263 Q C -2.805 173.000 176.000 -0.325 0.000 0.989 263 Q CA -1.889 53.811 55.803 -0.171 0.000 0.852 263 Q CB 2.875 31.479 28.738 -0.223 0.000 1.337 263 Q HN 0.423 nan 8.270 nan 0.000 0.418 264 P HA 0.140 nan 4.420 nan 0.000 0.279 264 P C -1.129 175.951 177.300 -0.368 0.000 1.239 264 P CA -0.082 62.884 63.100 -0.223 0.000 0.789 264 P CB 0.906 32.545 31.700 -0.102 0.000 0.933 265 H N 1.141 120.253 119.070 0.069 0.000 2.658 265 H HA 0.257 4.836 4.556 0.039 0.000 0.337 265 H C -0.235 175.131 175.328 0.063 0.000 1.009 265 H CA -0.420 55.667 56.048 0.064 0.000 1.231 265 H CB 1.982 31.803 29.762 0.100 0.000 1.508 265 H HN 0.480 nan 8.280 nan 0.000 0.517 266 Q N 3.584 123.462 119.800 0.131 0.000 2.294 266 Q HA 0.228 4.592 4.340 0.039 0.000 0.257 266 Q C 0.011 176.019 176.000 0.014 0.000 0.955 266 Q CA -0.375 55.465 55.803 0.060 0.000 0.936 266 Q CB 0.660 29.401 28.738 0.006 0.000 1.188 266 Q HN 0.666 nan 8.270 nan 0.000 0.420 267 L N 3.773 124.989 121.223 -0.012 0.000 2.628 267 L HA 0.060 4.423 4.340 0.039 0.000 0.229 267 L C 1.383 178.136 176.870 -0.195 0.000 1.137 267 L CA -0.183 54.619 54.840 -0.064 0.000 0.909 267 L CB 0.365 42.437 42.059 0.022 0.000 1.137 267 L HN 0.583 nan 8.230 nan 0.000 0.470 268 V N 0.109 119.809 119.914 -0.357 0.000 2.261 268 V HA -0.280 3.863 4.120 0.039 0.000 0.246 268 V C 2.325 178.211 176.094 -0.347 0.000 1.047 268 V CA 1.892 63.788 62.300 -0.674 0.000 1.015 268 V CB -0.306 31.102 31.823 -0.690 0.000 0.642 268 V HN 0.484 nan 8.190 nan 0.000 0.446 269 E N -0.378 119.695 120.200 -0.212 0.000 2.038 269 E HA -0.217 4.157 4.350 0.039 0.000 0.195 269 E C 2.297 178.831 176.600 -0.109 0.000 1.000 269 E CA 1.643 57.964 56.400 -0.133 0.000 0.803 269 E CB -0.370 29.270 29.700 -0.100 0.000 0.750 269 E HN 0.415 nan 8.360 nan 0.000 0.448 270 V N 1.208 121.048 119.914 -0.124 0.000 2.427 270 V HA -0.194 3.949 4.120 0.039 0.000 0.248 270 V C 2.067 178.111 176.094 -0.083 0.000 1.051 270 V CA 1.319 63.544 62.300 -0.126 0.000 1.048 270 V CB -0.177 31.527 31.823 -0.198 0.000 0.666 270 V HN 0.232 nan 8.190 nan 0.000 0.456 271 L N -0.051 121.142 121.223 -0.049 0.000 2.141 271 L HA -0.056 4.307 4.340 0.039 0.000 0.209 271 L C 2.753 179.669 176.870 0.076 0.000 1.094 271 L CA 1.378 56.252 54.840 0.057 0.000 0.763 271 L CB -0.799 41.373 42.059 0.189 0.000 0.908 271 L HN 0.422 nan 8.230 nan 0.000 0.437 272 A N 0.209 123.050 122.820 0.035 0.000 1.877 272 A HA -0.239 4.105 4.320 0.039 0.000 0.216 272 A C 2.144 179.734 177.584 0.010 0.000 1.186 272 A CA 1.753 53.813 52.037 0.039 0.000 0.620 272 A CB -0.483 18.518 19.000 0.002 0.000 0.822 272 A HN 0.432 nan 8.150 nan 0.000 0.443 273 E N -0.335 119.854 120.200 -0.019 0.000 2.118 273 E HA -0.147 4.227 4.350 0.039 0.000 0.195 273 E C 2.098 178.684 176.600 -0.023 0.000 0.992 273 E CA 1.075 57.458 56.400 -0.028 0.000 0.804 273 E CB -0.274 29.397 29.700 -0.049 0.000 0.741 273 E HN 0.632 nan 8.360 nan 0.000 0.458 274 A N -0.272 122.540 122.820 -0.014 0.000 2.119 274 A HA 0.174 4.518 4.320 0.039 0.000 0.216 274 A C 1.842 179.434 177.584 0.013 0.000 1.152 274 A CA 1.171 53.205 52.037 -0.005 0.000 0.708 274 A CB -0.037 18.973 19.000 0.016 0.000 0.805 274 A HN 0.385 nan 8.150 nan 0.000 0.460 275 G N -2.563 106.252 108.800 0.026 0.000 2.229 275 G HA2 -0.133 3.851 3.960 0.039 0.000 0.189 275 G HA3 -0.133 3.851 3.960 0.039 0.000 0.189 275 G C 0.052 174.980 174.900 0.048 0.000 1.000 275 G CA -0.039 45.077 45.100 0.027 0.000 0.663 275 G HN 0.689 nan 8.290 nan 0.000 0.493 276 V N 1.799 121.764 119.914 0.085 0.000 2.320 276 V HA 0.546 4.689 4.120 0.039 0.000 0.265 276 V C 1.181 177.383 176.094 0.180 0.000 1.048 276 V CA 0.188 62.554 62.300 0.110 0.000 0.865 276 V CB 0.860 32.772 31.823 0.147 0.000 1.043 276 V HN 0.409 nan 8.190 nan 0.000 0.474 277 R N 1.663 122.232 120.500 0.116 0.000 2.306 277 R HA 0.063 4.427 4.340 0.039 0.000 0.183 277 R C 2.068 178.425 176.300 0.095 0.000 0.937 277 R CA 0.711 56.900 56.100 0.148 0.000 1.118 277 R CB -0.098 30.245 30.300 0.072 0.000 1.224 277 R HN 0.627 nan 8.270 nan 0.000 0.597 278 T N 2.886 117.444 114.554 0.006 0.000 2.737 278 T HA -0.176 4.197 4.350 0.039 0.000 0.269 278 T C 1.711 176.356 174.700 -0.091 0.000 1.040 278 T CA 1.313 63.388 62.100 -0.042 0.000 1.142 278 T CB -0.255 68.584 68.868 -0.047 0.000 0.861 278 T HN 0.025 nan 8.240 nan 0.000 0.456 279 L N 0.607 121.720 121.223 -0.183 0.000 2.089 279 L HA -0.086 4.277 4.340 0.039 0.000 0.213 279 L C 1.218 177.867 176.870 -0.370 0.000 1.079 279 L CA 1.790 56.404 54.840 -0.376 0.000 0.758 279 L CB -0.688 40.954 42.059 -0.694 0.000 0.891 279 L HN 0.253 nan 8.230 nan 0.000 0.433 280 F N -0.948 119.036 119.950 0.056 0.000 2.639 280 F HA 0.274 4.825 4.527 0.039 0.000 0.300 280 F C 0.993 176.758 175.800 -0.058 0.000 1.109 280 F CA 0.120 58.187 58.000 0.111 0.000 1.335 280 F CB -0.775 38.268 39.000 0.072 0.000 1.014 280 F HN 0.110 nan 8.300 nan 0.000 0.537 281 T N -3.918 110.540 114.554 -0.161 0.000 2.907 281 T HA 0.683 5.057 4.350 0.039 0.000 0.290 281 T C 1.111 175.342 174.700 -0.781 0.000 1.066 281 T CA -0.335 61.457 62.100 -0.514 0.000 1.012 281 T CB 1.797 70.529 68.868 -0.226 0.000 1.184 281 T HN -0.085 nan 8.240 nan 0.000 0.522 282 A N 0.790 123.140 122.820 -0.784 0.000 2.125 282 A HA 0.074 4.417 4.320 0.039 0.000 0.219 282 A C 2.235 179.726 177.584 -0.154 0.000 1.156 282 A CA 1.523 53.318 52.037 -0.403 0.000 0.671 282 A CB -1.265 17.605 19.000 -0.216 0.000 0.794 282 A HN 0.803 nan 8.150 nan 0.000 0.459 283 S N -0.071 115.536 115.700 -0.155 0.000 2.555 283 S HA 0.297 4.790 4.470 0.039 0.000 0.230 283 S C 1.117 175.681 174.600 -0.061 0.000 0.978 283 S CA 0.288 58.438 58.200 -0.084 0.000 0.934 283 S CB -0.466 62.689 63.200 -0.075 0.000 0.766 283 S HN 0.772 nan 8.310 nan 0.000 0.533 284 A N 2.221 125.004 122.820 -0.062 0.000 2.565 284 A HA 0.141 4.484 4.320 0.039 0.000 0.237 284 A C 0.162 177.732 177.584 -0.023 0.000 1.053 284 A CA 0.031 52.046 52.037 -0.037 0.000 0.755 284 A CB 0.077 19.081 19.000 0.006 0.000 0.980 284 A HN 0.183 nan 8.150 nan 0.000 0.506 285 D N 2.532 122.908 120.400 -0.040 0.000 2.460 285 D HA 0.417 5.081 4.640 0.039 0.000 0.232 285 D C -0.523 175.742 176.300 -0.059 0.000 1.079 285 D CA -0.123 53.853 54.000 -0.039 0.000 0.864 285 D CB 0.427 41.205 40.800 -0.036 0.000 1.048 285 D HN 0.395 nan 8.370 nan 0.000 0.523 286 L N 3.089 124.270 121.223 -0.069 0.000 3.100 286 L HA 0.180 4.543 4.340 0.039 0.000 0.259 286 L C 1.598 178.397 176.870 -0.119 0.000 1.316 286 L CA -0.274 54.496 54.840 -0.116 0.000 0.992 286 L CB 0.451 42.420 42.059 -0.149 0.000 1.390 286 L HN 0.173 nan 8.230 nan 0.000 0.550 287 S N 0.606 116.259 115.700 -0.078 0.000 2.419 287 S HA -0.140 4.353 4.470 0.039 0.000 0.235 287 S C 2.039 176.599 174.600 -0.067 0.000 1.019 287 S CA 1.552 59.715 58.200 -0.060 0.000 0.982 287 S CB -0.028 63.150 63.200 -0.037 0.000 0.789 287 S HN 0.734 nan 8.310 nan 0.000 0.490 288 G N 0.785 109.538 108.800 -0.079 0.000 2.572 288 G HA2 0.031 4.014 3.960 0.039 0.000 0.216 288 G HA3 0.031 4.014 3.960 0.039 0.000 0.216 288 G C 1.214 176.040 174.900 -0.124 0.000 1.133 288 G CA 0.220 45.288 45.100 -0.053 0.000 0.791 288 G HN 0.495 nan 8.290 nan 0.000 0.538 289 I N -0.656 119.728 120.570 -0.310 0.000 2.556 289 I HA 0.141 4.334 4.170 0.039 0.000 0.251 289 I C 1.138 177.108 176.117 -0.245 0.000 1.105 289 I CA 0.423 61.381 61.300 -0.569 0.000 1.436 289 I CB 0.233 37.735 38.000 -0.830 0.000 1.139 289 I HN 0.137 nan 8.210 nan 0.000 0.438 290 S N -0.570 115.032 115.700 -0.164 0.000 2.569 290 S HA 0.283 4.777 4.470 0.039 0.000 0.280 290 S C 0.663 175.231 174.600 -0.052 0.000 1.111 290 S CA -0.374 57.776 58.200 -0.084 0.000 0.887 290 S CB 1.541 64.694 63.200 -0.079 0.000 1.095 290 S HN 0.317 nan 8.310 nan 0.000 0.476 291 T N -0.083 114.454 114.554 -0.028 0.000 3.100 291 T HA 0.208 4.582 4.350 0.039 0.000 0.253 291 T C 0.798 175.490 174.700 -0.014 0.000 1.118 291 T CA 0.635 62.725 62.100 -0.017 0.000 1.058 291 T CB -0.665 68.198 68.868 -0.008 0.000 0.953 291 T HN 0.791 nan 8.240 nan 0.000 0.515 292 V N -1.798 118.107 119.914 -0.015 0.000 2.881 292 V HA 0.722 4.866 4.120 0.039 0.000 0.316 292 V C -3.026 173.061 176.094 -0.011 0.000 1.070 292 V CA -3.213 59.082 62.300 -0.008 0.000 0.976 292 V CB 1.115 32.936 31.823 -0.002 0.000 1.038 292 V HN -0.139 nan 8.190 nan 0.000 0.446 293 P HA 0.456 nan 4.420 nan 0.000 0.266 293 P C -0.975 176.334 177.300 0.014 0.000 1.195 293 P CA 0.196 63.305 63.100 0.014 0.000 0.768 293 P CB 0.483 32.202 31.700 0.032 0.000 0.838 294 L N 4.088 125.325 121.223 0.023 0.000 2.591 294 L HA 0.578 4.942 4.340 0.039 0.000 0.257 294 L C -1.698 175.212 176.870 0.066 0.000 0.935 294 L CA -0.780 54.054 54.840 -0.010 0.000 0.873 294 L CB 1.411 43.428 42.059 -0.069 0.000 1.397 294 L HN 0.478 nan 8.230 nan 0.000 0.414 295 Y N 1.905 122.174 120.300 -0.052 0.000 2.609 295 Y HA 0.843 5.417 4.550 0.039 0.000 0.342 295 Y C -1.301 174.574 175.900 -0.042 0.000 1.058 295 Y CA -1.540 56.522 58.100 -0.064 0.000 1.055 295 Y CB 1.233 39.667 38.460 -0.043 0.000 1.292 295 Y HN 0.256 nan 8.280 nan 0.000 0.476 296 V N 3.433 123.383 119.914 0.060 0.000 2.432 296 V HA 0.052 4.196 4.120 0.039 0.000 0.271 296 V C 0.306 176.548 176.094 0.247 0.000 1.046 296 V CA -0.089 62.242 62.300 0.051 0.000 0.945 296 V CB 0.930 32.766 31.823 0.022 0.000 0.992 296 V HN 0.968 nan 8.190 nan 0.000 0.471 297 D N 2.295 122.734 120.400 0.066 0.000 2.097 297 D HA -0.030 4.634 4.640 0.039 0.000 0.197 297 D C 0.910 177.348 176.300 0.230 0.000 0.984 297 D CA 1.475 55.549 54.000 0.123 0.000 0.826 297 D CB 0.513 41.264 40.800 -0.082 0.000 0.973 297 D HN 0.615 nan 8.370 nan 0.000 0.460 298 T N -1.041 113.647 114.554 0.222 0.000 2.786 298 T HA 0.379 4.753 4.350 0.039 0.000 0.316 298 T C -1.981 172.873 174.700 0.257 0.000 1.503 298 T CA -0.675 61.531 62.100 0.176 0.000 1.019 298 T CB 1.729 70.628 68.868 0.052 0.000 1.415 298 T HN -0.286 nan 8.240 nan 0.000 0.496 299 V N 3.507 123.549 119.914 0.214 0.000 2.483 299 V HA 0.609 4.752 4.120 0.039 0.000 0.297 299 V C -0.539 175.664 176.094 0.180 0.000 1.027 299 V CA -0.630 61.814 62.300 0.239 0.000 0.855 299 V CB 1.337 33.341 31.823 0.301 0.000 0.995 299 V HN 0.726 nan 8.190 nan 0.000 0.424 300 I N 4.555 125.247 120.570 0.204 0.000 2.436 300 I HA 0.521 4.714 4.170 0.039 0.000 0.289 300 I C -0.766 175.512 176.117 0.269 0.000 1.010 300 I CA -0.513 60.905 61.300 0.196 0.000 1.098 300 I CB 1.773 39.856 38.000 0.139 0.000 1.266 300 I HN 0.729 nan 8.210 nan 0.000 0.434 301 H N 5.557 124.738 119.070 0.185 0.000 2.717 301 H HA 0.566 5.146 4.556 0.040 0.000 0.366 301 H C -1.374 174.089 175.328 0.226 0.000 1.132 301 H CA -0.511 55.670 56.048 0.221 0.000 1.180 301 H CB 1.868 31.792 29.762 0.271 0.000 1.678 301 H HN 0.571 nan 8.280 nan 0.000 0.537 302 Q N 3.844 123.351 119.800 -0.488 0.000 2.263 302 Q HA 0.682 5.045 4.340 0.039 0.000 0.266 302 Q C -1.915 173.895 176.000 -0.316 0.000 1.002 302 Q CA -0.938 54.670 55.803 -0.326 0.000 0.790 302 Q CB 1.678 30.363 28.738 -0.088 0.000 1.272 302 Q HN 0.841 nan 8.270 nan 0.000 0.435 303 A N 3.897 126.657 122.820 -0.100 0.000 2.337 303 A HA 0.820 5.163 4.320 0.039 0.000 0.329 303 A C -1.126 176.666 177.584 0.347 0.000 1.146 303 A CA -0.650 51.525 52.037 0.230 0.000 0.800 303 A CB 1.354 20.599 19.000 0.408 0.000 1.220 303 A HN 0.764 nan 8.150 nan 0.000 0.472 304 R N 1.848 122.636 120.500 0.481 0.000 2.532 304 R HA 0.625 4.989 4.340 0.039 0.000 0.297 304 R C -2.257 174.237 176.300 0.324 0.000 0.984 304 R CA -0.574 55.781 56.100 0.425 0.000 0.884 304 R CB 1.304 31.873 30.300 0.448 0.000 1.182 304 R HN 0.647 nan 8.270 nan 0.000 0.442 305 L N 3.805 125.054 121.223 0.043 0.000 2.385 305 L HA 0.570 4.934 4.340 0.039 0.000 0.273 305 L C -1.194 175.526 176.870 -0.250 0.000 0.990 305 L CA -0.463 54.127 54.840 -0.418 0.000 0.821 305 L CB 1.732 43.405 42.059 -0.644 0.000 1.279 305 L HN 0.686 nan 8.230 nan 0.000 0.412 306 R N 3.914 124.189 120.500 -0.375 0.000 2.445 306 R HA 0.793 5.157 4.340 0.039 0.000 0.308 306 R C -1.879 174.165 176.300 -0.428 0.000 0.961 306 R CA -0.602 55.333 56.100 -0.276 0.000 0.862 306 R CB 1.696 31.987 30.300 -0.014 0.000 1.144 306 R HN 0.539 nan 8.270 nan 0.000 0.447 307 V N 5.648 125.245 119.914 -0.528 0.000 2.376 307 V HA 0.293 4.436 4.120 0.039 0.000 0.287 307 V C -0.757 175.222 176.094 -0.193 0.000 1.015 307 V CA -0.490 61.580 62.300 -0.383 0.000 0.834 307 V CB 1.120 32.566 31.823 -0.628 0.000 1.001 307 V HN 0.998 nan 8.190 nan 0.000 0.428 308 D N 2.532 122.924 120.400 -0.014 0.000 2.958 308 D HA 0.345 5.008 4.640 0.039 0.000 0.306 308 D C 0.622 177.051 176.300 0.215 0.000 1.226 308 D CA -0.615 53.395 54.000 0.018 0.000 1.032 308 D CB 1.004 41.797 40.800 -0.012 0.000 1.400 308 D HN 0.107 nan 8.370 nan 0.000 0.587 309 E N -0.943 119.359 120.200 0.171 0.000 2.152 309 E HA 0.095 4.469 4.350 0.039 0.000 0.192 309 E C 1.695 178.604 176.600 0.515 0.000 0.983 309 E CA 1.203 57.810 56.400 0.344 0.000 0.818 309 E CB 0.205 30.037 29.700 0.221 0.000 0.758 309 E HN 0.281 nan 8.360 nan 0.000 0.467 310 R N -2.210 118.464 120.500 0.290 0.000 2.320 310 R HA 0.221 4.584 4.340 0.039 0.000 0.193 310 R C 0.789 177.092 176.300 0.005 0.000 0.885 310 R CA 0.650 56.872 56.100 0.203 0.000 1.085 310 R CB 0.807 31.183 30.300 0.127 0.000 1.253 310 R HN 0.201 nan 8.270 nan 0.000 0.636 311 G N 1.524 110.279 108.800 -0.075 0.000 2.182 311 G HA2 -0.165 3.819 3.960 0.039 0.000 0.248 311 G HA3 -0.165 3.819 3.960 0.039 0.000 0.248 311 G C -0.071 174.757 174.900 -0.120 0.000 1.042 311 G CA 0.361 45.339 45.100 -0.205 0.000 0.775 311 G HN 0.709 nan 8.290 nan 0.000 0.501 333 T N 2.097 116.623 114.554 -0.047 0.000 2.767 333 T HA 0.637 5.011 4.350 0.039 0.000 0.288 333 T C 0.272 174.922 174.700 -0.084 0.000 0.963 333 T CA -0.349 61.712 62.100 -0.064 0.000 1.019 333 T CB 0.673 69.512 68.868 -0.048 0.000 0.923 333 T HN 0.314 nan 8.240 nan 0.000 0.468 334 I N 3.423 123.909 120.570 -0.141 0.000 2.396 334 I HA 0.252 4.445 4.170 0.039 0.000 0.292 334 I C 0.911 176.956 176.117 -0.120 0.000 0.999 334 I CA -0.540 60.647 61.300 -0.187 0.000 1.310 334 I CB 0.894 38.625 38.000 -0.449 0.000 1.404 334 I HN 0.365 nan 8.210 nan 0.000 0.496 335 R N 5.279 125.741 120.500 -0.063 0.000 2.265 335 R HA 0.352 4.715 4.340 0.039 0.000 0.314 335 R C -0.688 175.646 176.300 0.056 0.000 1.053 335 R CA -0.508 55.588 56.100 -0.006 0.000 0.931 335 R CB 0.618 30.905 30.300 -0.021 0.000 1.024 335 R HN 0.446 nan 8.270 nan 0.000 0.457 336 F N 1.312 121.224 119.950 -0.063 0.000 2.552 336 F HA 0.394 4.944 4.527 0.038 0.000 0.369 336 F C -0.442 175.354 175.800 -0.008 0.000 1.112 336 F CA -0.243 57.746 58.000 -0.018 0.000 1.129 336 F CB 1.405 40.404 39.000 -0.001 0.000 1.360 336 F HN 0.515 nan 8.300 nan 0.000 0.473 337 S N 4.213 119.817 115.700 -0.162 0.000 2.420 337 S HA 0.361 4.855 4.470 0.039 0.000 0.313 337 S C -0.234 174.269 174.600 -0.162 0.000 1.079 337 S CA -0.664 57.473 58.200 -0.105 0.000 1.104 337 S CB 1.412 64.530 63.200 -0.135 0.000 0.969 337 S HN 0.319 nan 8.310 nan 0.000 0.471 338 V N 4.087 123.997 119.914 -0.007 0.000 2.153 338 V HA 0.126 4.270 4.120 0.039 0.000 0.250 338 V C 0.313 176.502 176.094 0.159 0.000 1.334 338 V CA -0.295 61.963 62.300 -0.070 0.000 1.249 338 V CB -0.801 30.880 31.823 -0.236 0.000 1.371 338 V HN 0.899 nan 8.190 nan 0.000 0.498 339 D N 2.181 122.571 120.400 -0.016 0.000 2.538 339 D HA 0.185 4.848 4.640 0.039 0.000 0.231 339 D C 0.483 176.311 176.300 -0.787 0.000 1.229 339 D CA -0.420 53.529 54.000 -0.085 0.000 0.828 339 D CB 0.419 41.182 40.800 -0.062 0.000 1.035 339 D HN 0.631 nan 8.370 nan 0.000 0.495 340 R N -2.516 117.438 120.500 -0.910 0.000 2.747 340 R HA 0.558 4.921 4.340 0.039 0.000 0.272 340 R C -3.252 172.864 176.300 -0.306 0.000 1.032 340 R CA -1.932 53.639 56.100 -0.880 0.000 0.896 340 R CB -0.522 29.534 30.300 -0.406 0.000 1.253 340 R HN -0.321 nan 8.270 nan 0.000 0.461 341 P HA -0.017 nan 4.420 nan 0.000 0.263 341 P C -1.177 176.165 177.300 0.068 0.000 1.175 341 P CA 0.414 63.565 63.100 0.085 0.000 0.761 341 P CB 0.092 31.775 31.700 -0.029 0.000 0.794 342 F N 0.432 120.289 119.950 -0.155 0.000 2.726 342 F HA 0.675 5.226 4.527 0.039 0.000 0.324 342 F C -0.591 174.985 175.800 -0.374 0.000 1.140 342 F CA -0.962 56.948 58.000 -0.151 0.000 0.964 342 F CB 1.237 40.261 39.000 0.040 0.000 1.399 342 F HN 0.246 nan 8.300 nan 0.000 0.491 343 H N 1.205 120.500 119.070 0.375 0.000 2.768 343 H HA 0.611 5.191 4.556 0.040 0.000 0.371 343 H C -1.202 174.339 175.328 0.355 0.000 1.151 343 H CA -0.714 55.491 56.048 0.262 0.000 1.165 343 H CB 2.742 32.687 29.762 0.305 0.000 1.722 343 H HN 0.386 nan 8.280 nan 0.000 0.543 344 I N 2.647 123.440 120.570 0.373 0.000 2.498 344 I HA 0.193 4.387 4.170 0.039 0.000 0.290 344 I C -0.229 176.036 176.117 0.247 0.000 1.032 344 I CA -0.739 60.778 61.300 0.363 0.000 1.073 344 I CB 2.106 40.360 38.000 0.423 0.000 1.251 344 I HN 0.244 nan 8.210 nan 0.000 0.426 345 V N 6.710 126.756 119.914 0.219 0.000 2.380 345 V HA 0.341 4.484 4.120 0.039 0.000 0.286 345 V C -0.046 176.147 176.094 0.165 0.000 1.015 345 V CA -0.719 61.666 62.300 0.142 0.000 0.834 345 V CB 1.929 33.815 31.823 0.105 0.000 1.009 345 V HN 0.412 nan 8.190 nan 0.000 0.428 346 V N 6.944 126.964 119.914 0.177 0.000 2.364 346 V HA 0.551 4.695 4.120 0.039 0.000 0.272 346 V C 0.382 176.554 176.094 0.129 0.000 1.036 346 V CA -0.458 61.955 62.300 0.189 0.000 0.880 346 V CB 0.927 32.920 31.823 0.283 0.000 0.991 346 V HN 0.995 nan 8.190 nan 0.000 0.460 347 R N 4.258 124.814 120.500 0.093 0.000 2.854 347 R HA 0.925 5.288 4.340 0.039 0.000 0.271 347 R C -0.796 175.516 176.300 0.019 0.000 0.994 347 R CA -1.177 54.940 56.100 0.029 0.000 0.945 347 R CB 2.494 32.789 30.300 -0.009 0.000 1.194 347 R HN 0.564 nan 8.270 nan 0.000 0.476 348 R N 0.995 121.476 120.500 -0.032 0.000 2.522 348 R HA 0.243 4.606 4.340 0.039 0.000 0.273 348 R C -0.929 175.327 176.300 -0.073 0.000 1.133 348 R CA -0.634 55.442 56.100 -0.041 0.000 0.969 348 R CB 1.224 31.486 30.300 -0.064 0.000 1.235 348 R HN 0.868 nan 8.270 nan 0.000 0.433 349 R N 2.866 123.337 120.500 -0.049 0.000 3.322 349 R HA -0.244 4.120 4.340 0.039 0.000 0.253 349 R C 0.618 176.865 176.300 -0.089 0.000 0.987 349 R CA 1.098 57.163 56.100 -0.057 0.000 0.666 349 R CB -1.653 28.609 30.300 -0.063 0.000 1.072 349 R HN 1.167 nan 8.270 nan 0.000 0.447 350 G N -2.536 106.201 108.800 -0.106 0.000 2.175 350 G HA2 -0.231 3.752 3.960 0.039 0.000 0.244 350 G HA3 -0.231 3.752 3.960 0.039 0.000 0.244 350 G C 0.107 174.882 174.900 -0.209 0.000 0.982 350 G CA 0.088 45.099 45.100 -0.148 0.000 0.641 350 G HN 0.949 nan 8.290 nan 0.000 0.527 351 A N -0.417 122.278 122.820 -0.209 0.000 2.380 351 A HA 0.849 5.193 4.320 0.039 0.000 0.315 351 A C -0.146 177.410 177.584 -0.047 0.000 1.101 351 A CA -0.720 51.152 52.037 -0.275 0.000 0.771 351 A CB 1.088 19.906 19.000 -0.303 0.000 1.287 351 A HN 0.683 nan 8.150 nan 0.000 0.436 352 I N 2.796 123.476 120.570 0.184 0.000 2.301 352 I HA 0.124 4.318 4.170 0.039 0.000 0.292 352 I C 0.741 176.859 176.117 0.003 0.000 1.046 352 I CA -0.077 61.256 61.300 0.055 0.000 1.282 352 I CB 0.889 38.859 38.000 -0.050 0.000 1.409 352 I HN 0.668 nan 8.210 nan 0.000 0.484 353 L N 5.935 127.128 121.223 -0.051 0.000 2.131 353 L HA 0.086 4.450 4.340 0.039 0.000 0.206 353 L C -0.059 176.513 176.870 -0.498 0.000 1.087 353 L CA 1.293 56.004 54.840 -0.215 0.000 0.767 353 L CB -0.114 41.859 42.059 -0.143 0.000 0.917 353 L HN 0.391 nan 8.230 nan 0.000 0.441 354 F N -0.557 119.358 119.950 -0.057 0.000 2.569 354 F HA 0.499 5.051 4.527 0.042 0.000 0.312 354 F C -0.600 175.128 175.800 -0.120 0.000 1.109 354 F CA -0.782 57.181 58.000 -0.061 0.000 0.919 354 F CB 2.089 41.101 39.000 0.020 0.000 1.211 354 F HN -0.344 nan 8.300 nan 0.000 0.446 355 L N 2.705 123.886 121.223 -0.070 0.000 2.376 355 L HA 0.913 5.276 4.340 0.039 0.000 0.275 355 L C -0.528 176.421 176.870 0.132 0.000 0.987 355 L CA -0.256 54.504 54.840 -0.133 0.000 0.828 355 L CB 1.487 43.262 42.059 -0.473 0.000 1.249 355 L HN 0.652 nan 8.230 nan 0.000 0.409 356 G N 2.181 111.102 108.800 0.200 0.000 2.591 356 G HA2 0.640 4.624 3.960 0.039 0.000 0.306 356 G HA3 0.640 4.624 3.960 0.039 0.000 0.306 356 G C -1.553 173.524 174.900 0.295 0.000 1.334 356 G CA -0.509 44.784 45.100 0.321 0.000 0.981 356 G HN 0.509 nan 8.290 nan 0.000 0.491 357 S N 1.058 116.935 115.700 0.295 0.000 2.552 357 S HA 0.546 5.040 4.470 0.039 0.000 0.314 357 S C -0.492 173.992 174.600 -0.193 0.000 1.099 357 S CA -0.555 57.691 58.200 0.077 0.000 1.070 357 S CB 1.065 64.473 63.200 0.347 0.000 0.998 357 S HN 0.443 nan 8.310 nan 0.000 0.474 358 I N 2.708 122.921 120.570 -0.595 0.000 2.389 358 I HA 0.450 4.643 4.170 0.039 0.000 0.288 358 I C 0.826 176.644 176.117 -0.498 0.000 0.999 358 I CA -0.555 60.324 61.300 -0.703 0.000 1.129 358 I CB 0.936 38.074 38.000 -1.437 0.000 1.288 358 I HN 0.749 nan 8.210 nan 0.000 0.444 359 A N 4.136 126.827 122.820 -0.214 0.000 2.108 359 A HA 0.173 4.516 4.320 0.039 0.000 0.206 359 A C 0.446 178.076 177.584 0.076 0.000 1.212 359 A CA 0.413 52.441 52.037 -0.015 0.000 0.843 359 A CB 0.220 19.217 19.000 -0.005 0.000 0.902 359 A HN 0.600 nan 8.150 nan 0.000 0.477 360 D N 0.608 120.961 120.400 -0.078 0.000 2.429 360 D HA 0.271 4.935 4.640 0.039 0.000 0.255 360 D C -3.016 173.171 176.300 -0.187 0.000 1.257 360 D CA -1.556 52.387 54.000 -0.095 0.000 0.890 360 D CB 1.160 41.954 40.800 -0.009 0.000 1.267 360 D HN 0.061 nan 8.370 nan 0.000 0.521 361 P HA 0.097 nan 4.420 nan 0.000 0.267 361 P C -0.510 176.737 177.300 -0.087 0.000 1.209 361 P CA -0.045 62.884 63.100 -0.285 0.000 0.763 361 P CB 0.374 31.770 31.700 -0.507 0.000 0.816 362 H N 1.881 120.939 119.070 -0.021 0.000 2.552 362 H HA 0.250 4.832 4.556 0.042 0.000 0.311 362 H C -0.510 174.839 175.328 0.035 0.000 1.071 362 H CA -0.436 55.614 56.048 0.004 0.000 1.307 362 H CB 0.438 30.216 29.762 0.026 0.000 1.416 362 H HN 0.204 nan 8.280 nan 0.000 0.464 363 D N 6.154 126.261 120.400 -0.488 0.000 2.325 363 D HA 0.082 4.745 4.640 0.039 0.000 0.251 363 D C -1.540 174.523 176.300 -0.395 0.000 1.196 363 D CA -2.223 51.580 54.000 -0.329 0.000 0.866 363 D CB 1.431 42.088 40.800 -0.237 0.000 1.101 363 D HN 0.460 nan 8.370 nan 0.000 0.476 364 P HA 0.159 nan 4.420 nan 0.000 0.236 364 P C 0.489 177.761 177.300 -0.046 0.000 1.177 364 P CA 0.386 63.457 63.100 -0.047 0.000 0.773 364 P CB 0.194 31.906 31.700 0.020 0.000 0.878 365 G N 1.119 109.879 108.800 -0.067 0.000 2.655 365 G HA2 -0.120 3.863 3.960 0.039 0.000 0.680 365 G HA3 -0.120 3.863 3.960 0.039 0.000 0.680 365 G C -2.285 172.605 174.900 -0.016 0.000 1.302 365 G CA -0.175 44.901 45.100 -0.040 0.000 0.872 365 G HN -0.053 nan 8.290 nan 0.000 0.540 366 P HA 0.275 nan 4.420 nan 0.000 0.225 366 P C 1.077 178.390 177.300 0.022 0.000 1.156 366 P CA 1.894 65.004 63.100 0.015 0.000 0.787 366 P CB 0.171 31.885 31.700 0.023 0.000 0.802 367 A N 0.000 122.831 122.820 0.018 0.000 2.254 367 A HA 0.000 4.344 4.320 0.039 0.000 0.244 367 A CA 0.000 52.050 52.037 0.021 0.000 0.836 367 A CB 0.000 19.010 19.000 0.017 0.000 0.831 367 A HN 0.000 nan 8.150 nan 0.000 0.486