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 4rcr_1_H DATA FIRST_RESID 12 DATA SEQUENCE LASLAIYSFW IFLAGLIYYL QTENMREGYP LENEDGTPAA NQGPFPLPKP DATA SEQUENCE KTFILPHGRG TLTVPGPESE DRPIALARTA VSEGFPHAPT GDPMKDGVGP DATA SEQUENCE ASWVARRDLP ELDGHGHNKI KPMKAAAGFH VSAGKNPIGL PVRGCDLEIA DATA SEQUENCE GKVVDIWVDI PEQMARFLEV ELKDGSTRLL PMQMVKVQSN RVHVNALSSD DATA SEQUENCE LFAGIPTIKS PTEVTLLEED KICGYVAGGL MYAAPKR 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 12 L HA 0.000 nan 4.340 nan 0.000 0.249 12 L C 0.000 176.916 176.870 0.076 0.000 1.165 12 L CA 0.000 54.872 54.840 0.053 0.000 0.813 12 L CB 0.000 42.084 42.059 0.041 0.000 0.961 13 A N 0.459 123.312 122.820 0.056 0.000 2.277 13 A HA -0.231 4.088 4.320 -0.001 0.000 0.220 13 A C 1.921 179.555 177.584 0.084 0.000 1.181 13 A CA 2.285 54.354 52.037 0.054 0.000 0.678 13 A CB -0.861 18.159 19.000 0.033 0.000 0.795 13 A HN 0.559 nan 8.150 nan 0.000 0.489 14 S N -1.508 114.264 115.700 0.120 0.000 2.461 14 S HA 0.006 4.476 4.470 -0.001 0.000 0.228 14 S C 1.700 176.576 174.600 0.459 0.000 1.005 14 S CA 0.975 59.292 58.200 0.194 0.000 0.942 14 S CB -0.227 63.044 63.200 0.118 0.000 0.776 14 S HN 0.693 nan 8.310 nan 0.000 0.514 15 L N 1.355 122.806 121.223 0.379 0.000 2.131 15 L HA 0.238 4.577 4.340 -0.001 0.000 0.206 15 L C 2.017 178.824 176.870 -0.106 0.000 1.087 15 L CA 1.380 56.429 54.840 0.347 0.000 0.767 15 L CB -0.825 41.388 42.059 0.257 0.000 0.917 15 L HN 0.185 nan 8.230 nan 0.000 0.441 16 A N 0.544 123.365 122.820 0.002 0.000 2.240 16 A HA -0.259 4.061 4.320 -0.001 0.000 0.199 16 A C 2.107 179.662 177.584 -0.049 0.000 1.172 16 A CA 1.909 53.929 52.037 -0.028 0.000 0.807 16 A CB -1.356 17.653 19.000 0.015 0.000 0.830 16 A HN 0.400 nan 8.150 nan 0.000 0.527 17 I N -0.447 120.131 120.570 0.014 0.000 2.597 17 I HA -0.235 3.935 4.170 -0.001 0.000 0.262 17 I C 2.138 178.394 176.117 0.230 0.000 1.194 17 I CA 2.118 63.453 61.300 0.058 0.000 1.437 17 I CB -1.073 36.962 38.000 0.058 0.000 1.096 17 I HN 0.705 nan 8.210 nan 0.000 0.451 18 Y N 0.394 120.783 120.300 0.149 0.000 2.448 18 Y HA -0.014 4.535 4.550 -0.000 0.000 0.289 18 Y C 2.439 178.432 175.900 0.155 0.000 1.114 18 Y CA 1.211 59.395 58.100 0.139 0.000 1.235 18 Y CB -0.906 37.581 38.460 0.046 0.000 1.045 18 Y HN 0.190 nan 8.280 nan 0.000 0.554 19 S N -0.030 115.199 115.700 -0.785 0.000 2.468 19 S HA -0.076 4.394 4.470 -0.001 0.000 0.226 19 S C 1.900 176.287 174.600 -0.356 0.000 1.051 19 S CA 0.265 58.102 58.200 -0.606 0.000 0.943 19 S CB -1.446 61.331 63.200 -0.706 0.000 0.810 19 S HN 0.469 nan 8.310 nan 0.000 0.509 20 F N 2.549 122.207 119.950 -0.488 0.000 2.053 20 F HA -0.226 4.301 4.527 -0.001 0.000 0.295 20 F C 1.458 177.074 175.800 -0.307 0.000 1.102 20 F CA 1.587 59.299 58.000 -0.481 0.000 1.225 20 F CB -1.482 37.375 39.000 -0.239 0.000 0.961 20 F HN 0.284 nan 8.300 nan 0.000 0.495 21 W N 0.639 122.160 121.300 0.368 0.000 2.547 21 W HA -0.126 4.534 4.660 -0.000 0.000 0.262 21 W C 1.854 178.322 176.519 -0.085 0.000 1.213 21 W CA 0.940 58.390 57.345 0.174 0.000 1.191 21 W CB -0.821 28.767 29.460 0.213 0.000 1.142 21 W HN 0.163 nan 8.180 nan 0.000 0.611 22 I N -1.846 118.658 120.570 -0.110 0.000 2.499 22 I HA -0.116 4.054 4.170 -0.001 0.000 0.243 22 I C 1.827 177.809 176.117 -0.224 0.000 1.085 22 I CA 0.478 61.675 61.300 -0.172 0.000 1.422 22 I CB -0.887 37.020 38.000 -0.155 0.000 1.165 22 I HN -0.236 nan 8.210 nan 0.000 0.440 23 F N 0.594 120.366 119.950 -0.297 0.000 2.304 23 F HA -0.238 4.289 4.527 -0.000 0.000 0.301 23 F C 2.007 177.545 175.800 -0.437 0.000 1.052 23 F CA 1.081 58.865 58.000 -0.361 0.000 1.389 23 F CB -1.168 37.625 39.000 -0.345 0.000 1.081 23 F HN 0.072 nan 8.300 nan 0.000 0.538 24 L N -0.379 120.613 121.223 -0.385 0.000 2.370 24 L HA 0.196 4.536 4.340 -0.001 0.000 0.191 24 L C 2.677 179.478 176.870 -0.115 0.000 1.203 24 L CA 1.011 55.620 54.840 -0.385 0.000 0.825 24 L CB -0.928 40.702 42.059 -0.715 0.000 1.048 24 L HN 0.006 nan 8.230 nan 0.000 0.487 25 A N 0.184 122.999 122.820 -0.008 0.000 1.927 25 A HA -0.239 4.081 4.320 -0.001 0.000 0.220 25 A C 2.171 179.778 177.584 0.038 0.000 1.185 25 A CA 2.076 54.161 52.037 0.079 0.000 0.639 25 A CB -1.755 17.314 19.000 0.115 0.000 0.820 25 A HN 0.649 nan 8.150 nan 0.000 0.451 26 G N 0.610 109.390 108.800 -0.034 0.000 2.719 26 G HA2 -0.325 3.635 3.960 -0.001 0.000 0.219 26 G HA3 -0.325 3.635 3.960 -0.001 0.000 0.219 26 G C 1.424 176.318 174.900 -0.009 0.000 1.234 26 G CA 2.306 47.353 45.100 -0.088 0.000 0.788 26 G HN 1.013 nan 8.290 nan 0.000 0.619 27 L N 0.454 121.684 121.223 0.012 0.000 1.993 27 L HA 0.201 4.540 4.340 -0.001 0.000 0.206 27 L C 2.587 179.522 176.870 0.108 0.000 1.074 27 L CA 0.898 55.780 54.840 0.071 0.000 0.746 27 L CB -1.520 40.544 42.059 0.007 0.000 0.896 27 L HN 0.323 nan 8.230 nan 0.000 0.435 28 I N -0.721 119.888 120.570 0.066 0.000 4.376 28 I HA -0.468 3.702 4.170 -0.001 0.000 0.101 28 I C 2.454 178.642 176.117 0.117 0.000 0.697 28 I CA 2.393 63.744 61.300 0.085 0.000 0.853 28 I CB -1.179 36.884 38.000 0.105 0.000 0.698 28 I HN 0.222 nan 8.210 nan 0.000 0.284 29 Y N -0.676 119.684 120.300 0.100 0.000 2.538 29 Y HA -0.229 4.321 4.550 -0.000 0.000 0.287 29 Y C 1.555 177.583 175.900 0.213 0.000 1.157 29 Y CA 1.153 59.331 58.100 0.130 0.000 1.338 29 Y CB -0.294 38.240 38.460 0.123 0.000 0.970 29 Y HN 0.180 nan 8.280 nan 0.000 0.564 30 Y N -1.633 118.745 120.300 0.130 0.000 2.965 30 Y HA 0.012 4.561 4.550 -0.001 0.000 0.497 30 Y C 1.856 177.774 175.900 0.030 0.000 1.444 30 Y CA -0.052 58.106 58.100 0.097 0.000 2.064 30 Y CB -0.933 37.578 38.460 0.085 0.000 1.739 30 Y HN -0.091 nan 8.280 nan 0.000 0.690 31 L N 0.901 122.227 121.223 0.172 0.000 2.199 31 L HA -0.470 3.869 4.340 -0.001 0.000 0.248 31 L C 2.045 178.897 176.870 -0.030 0.000 1.116 31 L CA 2.528 57.380 54.840 0.020 0.000 0.843 31 L CB -1.355 40.740 42.059 0.060 0.000 0.961 31 L HN 0.780 nan 8.230 nan 0.000 0.441 32 Q N -1.385 118.406 119.800 -0.015 0.000 1.503 32 Q HA -0.327 4.013 4.340 -0.001 0.000 0.571 32 Q C 1.814 177.751 176.000 -0.105 0.000 1.004 32 Q CA 3.564 59.335 55.803 -0.053 0.000 0.843 32 Q CB -1.398 27.315 28.738 -0.042 0.000 0.932 32 Q HN 0.732 nan 8.270 nan 0.000 0.361 33 T N 0.498 114.957 114.554 -0.158 0.000 2.802 33 T HA -0.247 4.103 4.350 -0.001 0.000 0.269 33 T C 1.478 176.038 174.700 -0.233 0.000 1.062 33 T CA 1.507 63.447 62.100 -0.267 0.000 1.133 33 T CB -0.295 68.238 68.868 -0.558 0.000 0.852 33 T HN 0.291 nan 8.240 nan 0.000 0.485 34 E N 1.259 121.355 120.200 -0.174 0.000 2.070 34 E HA -0.181 4.169 4.350 -0.001 0.000 0.197 34 E C 2.155 178.649 176.600 -0.177 0.000 1.004 34 E CA 1.257 57.553 56.400 -0.173 0.000 0.805 34 E CB -0.200 29.398 29.700 -0.170 0.000 0.744 34 E HN 0.675 nan 8.360 nan 0.000 0.451 35 N N -0.236 118.380 118.700 -0.140 0.000 2.216 35 N HA -0.134 4.606 4.740 -0.001 0.000 0.183 35 N C 1.884 177.332 175.510 -0.103 0.000 1.017 35 N CA 0.670 53.650 53.050 -0.116 0.000 0.861 35 N CB -0.137 38.293 38.487 -0.096 0.000 0.986 35 N HN 0.050 nan 8.380 nan 0.000 0.428 36 M N 1.031 120.558 119.600 -0.123 0.000 2.195 36 M HA -0.196 4.283 4.480 -0.001 0.000 0.254 36 M C 1.888 178.124 176.300 -0.105 0.000 1.083 36 M CA 1.495 56.709 55.300 -0.143 0.000 1.069 36 M CB -0.256 32.234 32.600 -0.183 0.000 1.364 36 M HN -0.026 nan 8.290 nan 0.000 0.403 37 R N -0.504 119.935 120.500 -0.103 0.000 2.062 37 R HA -0.027 4.313 4.340 -0.001 0.000 0.226 37 R C 1.857 178.139 176.300 -0.029 0.000 1.125 37 R CA 1.225 57.284 56.100 -0.068 0.000 0.966 37 R CB -0.785 29.435 30.300 -0.133 0.000 0.861 37 R HN 0.384 nan 8.270 nan 0.000 0.433 38 E N -0.985 119.170 120.200 -0.075 0.000 2.535 38 E HA -0.235 4.115 4.350 -0.001 0.000 0.249 38 E C 0.241 176.826 176.600 -0.025 0.000 1.106 38 E CA 2.224 58.579 56.400 -0.074 0.000 1.212 38 E CB -0.538 29.112 29.700 -0.082 0.000 1.058 38 E HN 0.462 nan 8.360 nan 0.000 0.469 39 G N -2.102 106.727 108.800 0.049 0.000 4.876 39 G HA2 0.352 4.312 3.960 -0.001 0.000 0.219 39 G HA3 0.352 4.312 3.960 -0.001 0.000 0.219 39 G C -1.376 173.578 174.900 0.090 0.000 0.877 39 G CA -0.472 44.661 45.100 0.055 0.000 0.718 39 G HN 0.102 nan 8.290 nan 0.000 0.518 40 Y N -0.492 119.790 120.300 -0.031 0.000 2.581 40 Y HA 0.478 5.028 4.550 -0.001 0.000 0.345 40 Y C -2.179 173.703 175.900 -0.030 0.000 1.036 40 Y CA -2.282 55.803 58.100 -0.026 0.000 1.042 40 Y CB 2.964 41.406 38.460 -0.031 0.000 1.289 40 Y HN 0.041 nan 8.280 nan 0.000 0.471 41 P HA -0.166 nan 4.420 nan 0.000 0.090 41 P C -0.778 176.542 177.300 0.033 0.000 0.629 41 P CA 0.634 63.751 63.100 0.029 0.000 1.141 41 P CB -0.539 31.186 31.700 0.041 0.000 1.625 42 L N 3.265 124.493 121.223 0.007 0.000 2.694 42 L HA -0.033 4.307 4.340 -0.001 0.000 0.287 42 L C 1.179 178.047 176.870 -0.004 0.000 1.249 42 L CA 0.963 55.797 54.840 -0.010 0.000 1.177 42 L CB -2.073 39.971 42.059 -0.025 0.000 1.435 42 L HN 0.443 nan 8.230 nan 0.000 0.440 43 E N 1.675 121.880 120.200 0.009 0.000 8.959 43 E HA -0.229 4.121 4.350 -0.001 0.000 0.467 43 E C -0.452 176.162 176.600 0.023 0.000 1.281 43 E CA 0.732 57.145 56.400 0.022 0.000 2.226 43 E CB -0.047 29.669 29.700 0.028 0.000 1.018 43 E HN 0.839 nan 8.360 nan 0.000 0.296 44 N N 1.051 119.768 118.700 0.029 0.000 2.455 44 N HA 0.524 5.263 4.740 -0.001 0.000 0.285 44 N C -0.580 174.947 175.510 0.029 0.000 1.080 44 N CA -0.611 52.456 53.050 0.028 0.000 0.932 44 N CB 2.379 40.888 38.487 0.037 0.000 1.610 44 N HN 0.412 nan 8.380 nan 0.000 0.493 45 E N 0.163 120.378 120.200 0.026 0.000 2.504 45 E HA 0.333 4.683 4.350 -0.001 0.000 0.235 45 E C -1.534 175.085 176.600 0.032 0.000 0.827 45 E CA -0.472 55.945 56.400 0.028 0.000 0.903 45 E CB 1.229 30.943 29.700 0.024 0.000 1.622 45 E HN 0.589 nan 8.360 nan 0.000 0.392 46 D N -1.222 119.199 120.400 0.035 0.000 3.114 46 D HA -0.088 4.552 4.640 -0.001 0.000 0.253 46 D C -0.076 176.256 176.300 0.053 0.000 1.046 46 D CA 1.672 55.700 54.000 0.047 0.000 0.897 46 D CB -1.065 39.771 40.800 0.060 0.000 1.018 46 D HN 0.780 nan 8.370 nan 0.000 0.425 47 G N -0.237 108.590 108.800 0.046 0.000 2.601 47 G HA2 -0.199 3.761 3.960 -0.001 0.000 0.233 47 G HA3 -0.199 3.761 3.960 -0.001 0.000 0.233 47 G C 0.281 175.203 174.900 0.038 0.000 1.896 47 G CA -0.083 45.046 45.100 0.047 0.000 1.514 47 G HN 0.676 nan 8.290 nan 0.000 0.512 48 T N 5.072 119.648 114.554 0.036 0.000 2.866 48 T HA 0.418 4.768 4.350 -0.001 0.000 0.293 48 T C -1.159 173.560 174.700 0.032 0.000 1.005 48 T CA 0.764 62.883 62.100 0.032 0.000 1.162 48 T CB 1.782 70.668 68.868 0.030 0.000 0.968 48 T HN 0.363 nan 8.240 nan 0.000 0.530 49 P HA 0.272 nan 4.420 nan 0.000 0.275 49 P C -0.444 176.874 177.300 0.031 0.000 1.290 49 P CA -0.319 62.799 63.100 0.029 0.000 0.746 49 P CB 0.124 31.840 31.700 0.026 0.000 1.708 50 A N 0.047 122.886 122.820 0.032 0.000 2.489 50 A HA 0.459 4.778 4.320 -0.001 0.000 0.289 50 A C 0.809 178.416 177.584 0.038 0.000 1.216 50 A CA 0.237 52.297 52.037 0.037 0.000 0.883 50 A CB -1.880 17.142 19.000 0.036 0.000 1.110 50 A HN 0.583 nan 8.150 nan 0.000 0.523 51 A N 2.990 125.836 122.820 0.043 0.000 3.785 51 A HA -0.203 4.117 4.320 -0.001 0.000 0.999 51 A C 0.762 178.369 177.584 0.037 0.000 1.991 51 A CA 1.513 53.577 52.037 0.045 0.000 3.204 51 A CB -0.556 18.479 19.000 0.058 0.000 1.654 51 A HN 2.010 nan 8.150 nan 0.000 0.968 52 N N -0.455 118.268 118.700 0.038 0.000 2.541 52 N HA 0.432 5.172 4.740 -0.001 0.000 0.297 52 N C -0.018 175.509 175.510 0.030 0.000 1.503 52 N CA 0.605 53.674 53.050 0.031 0.000 0.919 52 N CB 1.055 39.559 38.487 0.027 0.000 1.305 52 N HN 0.839 nan 8.380 nan 0.000 0.501 53 Q N -0.993 118.826 119.800 0.031 0.000 2.539 53 Q HA 0.143 4.483 4.340 -0.001 0.000 0.308 53 Q C -1.360 174.659 176.000 0.032 0.000 0.638 53 Q CA 0.094 55.912 55.803 0.025 0.000 1.123 53 Q CB -0.750 28.004 28.738 0.026 0.000 1.090 53 Q HN 0.333 nan 8.270 nan 0.000 0.466 54 G N 2.372 111.193 108.800 0.035 0.000 4.184 54 G HA2 0.535 4.495 3.960 -0.001 0.000 0.282 54 G HA3 0.535 4.495 3.960 -0.001 0.000 0.282 54 G C -2.217 172.733 174.900 0.084 0.000 1.223 54 G CA -0.359 44.765 45.100 0.039 0.000 0.773 54 G HN 0.243 nan 8.290 nan 0.000 0.519 55 P HA 0.374 nan 4.420 nan 0.000 0.335 55 P C -0.748 176.750 177.300 0.330 0.000 1.416 55 P CA -0.438 62.843 63.100 0.303 0.000 0.828 55 P CB 0.486 32.328 31.700 0.237 0.000 1.966 56 F N 0.306 120.342 119.950 0.143 0.000 2.520 56 F HA 0.423 4.950 4.527 -0.001 0.000 0.322 56 F C -2.467 173.358 175.800 0.042 0.000 1.103 56 F CA -3.919 54.133 58.000 0.087 0.000 0.926 56 F CB 0.952 39.991 39.000 0.064 0.000 1.154 56 F HN 0.048 nan 8.300 nan 0.000 0.453 57 P HA 0.191 nan 4.420 nan 0.000 0.271 57 P C -1.117 176.269 177.300 0.144 0.000 1.601 57 P CA 0.320 63.765 63.100 0.575 0.000 0.856 57 P CB -0.573 31.406 31.700 0.466 0.000 1.820 58 L N -2.140 118.887 121.223 -0.328 0.000 1.935 58 L HA -0.162 4.178 4.340 -0.001 0.000 0.474 58 L C -1.929 174.252 176.870 -1.149 0.000 1.002 58 L CA -0.150 54.362 54.840 -0.547 0.000 1.232 58 L CB -1.757 40.172 42.059 -0.217 0.000 1.316 58 L HN 0.134 nan 8.230 nan 0.000 0.686 59 P HA 0.085 nan 4.420 nan 0.000 0.310 59 P C -0.678 176.368 177.300 -0.424 0.000 1.309 59 P CA -0.402 62.159 63.100 -0.898 0.000 0.753 59 P CB 0.261 31.662 31.700 -0.498 0.000 1.491 60 K N 0.085 120.342 120.400 -0.238 0.000 2.237 60 K HA 0.261 4.581 4.320 -0.001 0.000 0.283 60 K C -2.207 174.311 176.600 -0.135 0.000 1.080 60 K CA -1.399 54.815 56.287 -0.121 0.000 0.965 60 K CB -1.186 31.261 32.500 -0.088 0.000 1.098 60 K HN 0.175 nan 8.250 nan 0.000 0.434 61 P HA 0.017 nan 4.420 nan 0.000 0.264 61 P C -0.758 176.476 177.300 -0.111 0.000 1.193 61 P CA -0.018 63.014 63.100 -0.113 0.000 0.763 61 P CB 0.683 32.333 31.700 -0.083 0.000 0.810 62 K N 1.535 121.850 120.400 -0.142 0.000 2.400 62 K HA 0.628 4.948 4.320 -0.001 0.000 0.246 62 K C -0.388 176.098 176.600 -0.190 0.000 0.995 62 K CA -0.467 55.717 56.287 -0.172 0.000 0.840 62 K CB 2.161 34.523 32.500 -0.231 0.000 1.293 62 K HN 0.346 nan 8.250 nan 0.000 0.445 63 T N -0.112 114.332 114.554 -0.184 0.000 2.887 63 T HA 0.589 4.939 4.350 -0.001 0.000 0.288 63 T C -0.316 174.294 174.700 -0.150 0.000 1.021 63 T CA -0.582 61.445 62.100 -0.122 0.000 1.000 63 T CB 0.890 69.731 68.868 -0.045 0.000 1.034 63 T HN 0.179 nan 8.240 nan 0.000 0.467 64 F N 0.943 120.882 119.950 -0.020 0.000 2.461 64 F HA 0.642 5.169 4.527 -0.001 0.000 0.332 64 F C 0.087 175.874 175.800 -0.021 0.000 1.073 64 F CA -1.899 56.089 58.000 -0.020 0.000 1.017 64 F CB 1.006 39.996 39.000 -0.017 0.000 1.301 64 F HN 0.307 nan 8.300 nan 0.000 0.492 65 I N 3.338 124.091 120.570 0.306 0.000 2.495 65 I HA 0.187 4.357 4.170 -0.001 0.000 0.277 65 I C -0.572 175.560 176.117 0.025 0.000 1.045 65 I CA -0.507 60.859 61.300 0.109 0.000 1.135 65 I CB 0.595 38.641 38.000 0.076 0.000 1.241 65 I HN 0.253 nan 8.210 nan 0.000 0.469 66 L N 8.088 129.314 121.223 0.004 0.000 2.525 66 L HA 0.097 4.436 4.340 -0.001 0.000 0.278 66 L C -1.298 175.544 176.870 -0.046 0.000 1.218 66 L CA -0.599 54.218 54.840 -0.038 0.000 0.878 66 L CB 0.292 42.337 42.059 -0.023 0.000 1.127 66 L HN 0.283 nan 8.230 nan 0.000 0.492 67 P HA -0.084 nan 4.420 nan 0.000 0.293 67 P C -0.329 176.940 177.300 -0.051 0.000 1.285 67 P CA -0.249 62.819 63.100 -0.054 0.000 0.775 67 P CB 0.138 31.826 31.700 -0.020 0.000 1.351 68 H N -1.275 117.784 119.070 -0.018 0.000 3.237 68 H HA 0.228 4.783 4.556 -0.001 0.000 0.270 68 H C 1.468 176.799 175.328 0.004 0.000 0.900 68 H CA 2.112 58.158 56.048 -0.005 0.000 1.415 68 H CB -0.866 28.892 29.762 -0.007 0.000 1.484 68 H HN 0.725 nan 8.280 nan 0.000 0.540 69 G N 2.411 111.270 108.800 0.099 0.000 2.367 69 G HA2 -0.191 3.768 3.960 -0.001 0.000 0.181 69 G HA3 -0.191 3.768 3.960 -0.001 0.000 0.181 69 G C -0.356 174.562 174.900 0.030 0.000 1.000 69 G CA -0.371 44.772 45.100 0.072 0.000 0.693 69 G HN 0.674 nan 8.290 nan 0.000 0.480 70 R N -0.991 119.511 120.500 0.003 0.000 3.948 70 R HA 0.300 4.640 4.340 -0.001 0.000 0.462 70 R C 0.574 176.874 176.300 0.000 0.000 0.241 70 R CA 1.749 57.844 56.100 -0.008 0.000 1.455 70 R CB -1.439 28.861 30.300 -0.001 0.000 1.112 70 R HN 2.447 nan 8.270 nan 0.000 0.510 71 G N -1.377 107.424 108.800 0.001 0.000 2.368 71 G HA2 0.455 4.415 3.960 -0.001 0.000 0.302 71 G HA3 0.455 4.415 3.960 -0.001 0.000 0.302 71 G C -1.342 173.568 174.900 0.016 0.000 1.329 71 G CA 0.522 45.626 45.100 0.008 0.000 0.935 71 G HN 1.675 nan 8.290 nan 0.000 0.590 72 T N -2.046 112.525 114.554 0.027 0.000 3.193 72 T HA 0.657 5.007 4.350 -0.001 0.000 0.332 72 T C -1.124 173.614 174.700 0.062 0.000 1.208 72 T CA -0.730 61.400 62.100 0.049 0.000 1.080 72 T CB 1.549 70.438 68.868 0.036 0.000 1.180 72 T HN 1.006 nan 8.240 nan 0.000 0.469 73 L N 2.968 124.259 121.223 0.113 0.000 2.409 73 L HA 0.582 4.922 4.340 -0.001 0.000 0.272 73 L C -0.399 176.558 176.870 0.145 0.000 0.980 73 L CA -0.824 54.096 54.840 0.132 0.000 0.826 73 L CB 2.493 44.645 42.059 0.154 0.000 1.268 73 L HN 0.930 nan 8.230 nan 0.000 0.407 74 T N 2.012 116.607 114.554 0.069 0.000 2.743 74 T HA 0.267 4.616 4.350 -0.001 0.000 0.292 74 T C 1.268 175.977 174.700 0.015 0.000 0.972 74 T CA -0.620 61.488 62.100 0.014 0.000 0.967 74 T CB 1.989 70.854 68.868 -0.005 0.000 0.926 74 T HN 0.277 nan 8.240 nan 0.000 0.459 75 V N 3.351 123.254 119.914 -0.018 0.000 2.231 75 V HA 0.020 4.140 4.120 -0.001 0.000 0.240 75 V C -1.727 174.360 176.094 -0.011 0.000 1.039 75 V CA 0.448 62.752 62.300 0.007 0.000 0.998 75 V CB -1.681 30.124 31.823 -0.029 0.000 0.639 75 V HN 0.623 nan 8.190 nan 0.000 0.451 76 P HA 0.281 nan 4.420 nan 0.000 0.258 76 P C -0.166 177.113 177.300 -0.035 0.000 1.214 76 P CA 1.199 64.267 63.100 -0.053 0.000 0.872 76 P CB -0.171 31.475 31.700 -0.090 0.000 0.890 77 G N 3.735 112.521 108.800 -0.023 0.000 2.718 77 G HA2 0.537 4.497 3.960 -0.001 0.000 0.295 77 G HA3 0.537 4.497 3.960 -0.001 0.000 0.295 77 G C -2.973 171.917 174.900 -0.017 0.000 1.421 77 G CA -1.149 43.941 45.100 -0.016 0.000 0.902 77 G HN 0.115 nan 8.290 nan 0.000 0.501 78 P HA 0.300 nan 4.420 nan 0.000 0.240 78 P C -0.505 176.788 177.300 -0.012 0.000 1.854 78 P CA -0.461 62.631 63.100 -0.013 0.000 1.081 78 P CB 0.809 32.504 31.700 -0.008 0.000 1.646 79 E N 0.172 120.363 120.200 -0.015 0.000 1.881 79 E HA 0.144 4.494 4.350 -0.001 0.000 0.264 79 E C 0.956 177.544 176.600 -0.019 0.000 1.243 79 E CA 0.193 56.585 56.400 -0.012 0.000 0.965 79 E CB -0.122 29.572 29.700 -0.011 0.000 1.055 79 E HN 0.096 nan 8.360 nan 0.000 0.412 80 S N 3.075 118.767 115.700 -0.013 0.000 2.074 80 S HA 0.164 4.633 4.470 -0.001 0.000 0.169 80 S C -0.362 174.229 174.600 -0.015 0.000 1.394 80 S CA 0.035 58.226 58.200 -0.016 0.000 1.971 80 S CB 0.266 63.460 63.200 -0.009 0.000 0.449 80 S HN 0.531 nan 8.310 nan 0.000 0.364 81 E N 0.421 120.615 120.200 -0.010 0.000 3.140 81 E HA 0.079 4.429 4.350 -0.001 0.000 0.381 81 E C -1.723 174.875 176.600 -0.004 0.000 0.989 81 E CA -0.078 56.318 56.400 -0.007 0.000 0.728 81 E CB 0.445 30.133 29.700 -0.020 0.000 1.403 81 E HN 0.646 nan 8.360 nan 0.000 0.435 82 D N 2.845 123.248 120.400 0.004 0.000 2.427 82 D HA -0.006 4.633 4.640 -0.001 0.000 0.224 82 D C -0.222 176.086 176.300 0.013 0.000 1.157 82 D CA -0.465 53.538 54.000 0.006 0.000 0.828 82 D CB 0.417 41.221 40.800 0.007 0.000 0.974 82 D HN 0.118 nan 8.370 nan 0.000 0.498 83 R N 2.069 122.578 120.500 0.016 0.000 4.138 83 R HA 0.203 4.542 4.340 -0.001 0.000 0.206 83 R C -2.002 174.312 176.300 0.023 0.000 1.667 83 R CA -1.454 54.669 56.100 0.039 0.000 1.481 83 R CB -1.324 29.015 30.300 0.063 0.000 1.388 83 R HN 0.102 nan 8.270 nan 0.000 0.776 84 P HA -0.185 nan 4.420 nan 0.000 0.044 84 P C -0.157 177.123 177.300 -0.034 0.000 0.733 84 P CA 0.932 64.035 63.100 0.005 0.000 1.035 84 P CB -0.400 31.322 31.700 0.035 0.000 1.855 85 I N -0.595 119.949 120.570 -0.043 0.000 2.278 85 I HA 0.257 4.427 4.170 -0.001 0.000 0.296 85 I C 1.457 177.548 176.117 -0.044 0.000 1.121 85 I CA -0.443 60.819 61.300 -0.063 0.000 1.267 85 I CB 0.662 38.633 38.000 -0.048 0.000 1.447 85 I HN 0.179 nan 8.210 nan 0.000 0.509 86 A N 6.117 128.904 122.820 -0.055 0.000 2.215 86 A HA 0.090 4.409 4.320 -0.001 0.000 0.208 86 A C 0.652 178.219 177.584 -0.027 0.000 1.296 86 A CA 0.157 52.172 52.037 -0.037 0.000 0.918 86 A CB -0.579 18.396 19.000 -0.043 0.000 0.806 86 A HN 0.618 nan 8.150 nan 0.000 0.490 87 L N 0.435 121.646 121.223 -0.019 0.000 2.261 87 L HA 0.528 4.867 4.340 -0.001 0.000 0.289 87 L C 0.821 177.688 176.870 -0.005 0.000 1.059 87 L CA 0.161 55.012 54.840 0.018 0.000 0.816 87 L CB 0.571 42.658 42.059 0.048 0.000 1.191 87 L HN 0.335 nan 8.230 nan 0.000 0.431 88 A N 5.659 128.473 122.820 -0.010 0.000 3.293 88 A HA 0.776 5.096 4.320 -0.001 0.000 0.163 88 A C -0.061 177.399 177.584 -0.207 0.000 2.052 88 A CA -0.118 51.876 52.037 -0.072 0.000 1.062 88 A CB 0.397 19.376 19.000 -0.034 0.000 1.908 88 A HN 0.544 nan 8.150 nan 0.000 0.790 89 R N -1.326 119.080 120.500 -0.157 0.000 2.651 89 R HA 0.439 4.779 4.340 -0.001 0.000 0.278 89 R C -0.247 176.040 176.300 -0.021 0.000 1.010 89 R CA 0.326 56.295 56.100 -0.217 0.000 0.896 89 R CB 0.828 31.012 30.300 -0.193 0.000 1.211 89 R HN 0.791 nan 8.270 nan 0.000 0.456 90 T N -2.203 112.404 114.554 0.087 0.000 2.990 90 T HA 0.577 4.926 4.350 -0.001 0.000 0.250 90 T C 0.579 175.231 174.700 -0.081 0.000 1.041 90 T CA 0.356 62.496 62.100 0.066 0.000 1.010 90 T CB 0.444 69.412 68.868 0.167 0.000 1.003 90 T HN 0.941 nan 8.240 nan 0.000 0.499 91 A N -0.775 121.978 122.820 -0.113 0.000 2.621 91 A HA 0.447 4.767 4.320 -0.001 0.000 0.413 91 A C 0.510 177.929 177.584 -0.276 0.000 0.733 91 A CA -0.359 51.547 52.037 -0.219 0.000 0.506 91 A CB -0.757 18.064 19.000 -0.298 0.000 2.054 91 A HN 1.009 nan 8.150 nan 0.000 0.439 92 V N -0.813 118.988 119.914 -0.189 0.000 0.667 92 V HA -0.320 3.799 4.120 -0.001 0.000 0.092 92 V C 1.472 177.565 176.094 -0.001 0.000 1.121 92 V CA 3.897 66.113 62.300 -0.140 0.000 3.173 92 V CB -1.212 30.464 31.823 -0.246 0.000 0.373 92 V HN 2.918 nan 8.190 nan 0.000 0.354 93 S N 0.021 115.793 115.700 0.120 0.000 2.722 93 S HA 0.471 4.941 4.470 -0.001 0.000 0.292 93 S C 0.701 175.564 174.600 0.438 0.000 1.135 93 S CA 0.108 58.506 58.200 0.331 0.000 1.003 93 S CB 1.844 65.325 63.200 0.468 0.000 1.067 93 S HN 0.582 nan 8.310 nan 0.000 0.546 94 E N 2.151 122.516 120.200 0.275 0.000 1.994 94 E HA 0.042 4.391 4.350 -0.001 0.000 0.197 94 E C 2.172 178.852 176.600 0.133 0.000 0.982 94 E CA 1.440 57.968 56.400 0.214 0.000 0.855 94 E CB -1.697 28.070 29.700 0.111 0.000 0.806 94 E HN 0.928 nan 8.360 nan 0.000 0.495 95 G N 1.502 110.289 108.800 -0.020 0.000 4.148 95 G HA2 -0.293 3.666 3.960 -0.001 0.000 0.224 95 G HA3 -0.293 3.666 3.960 -0.001 0.000 0.224 95 G C 0.251 174.966 174.900 -0.308 0.000 1.037 95 G CA 0.716 45.710 45.100 -0.176 0.000 0.635 95 G HN 0.072 nan 8.290 nan 0.000 0.768 96 F N 2.575 122.505 119.950 -0.033 0.000 2.578 96 F HA 0.237 4.764 4.527 -0.001 0.000 0.381 96 F C -0.794 174.924 175.800 -0.136 0.000 1.069 96 F CA -2.244 55.748 58.000 -0.014 0.000 1.231 96 F CB 0.433 39.482 39.000 0.083 0.000 1.086 96 F HN -0.032 nan 8.300 nan 0.000 0.564 97 P HA -0.107 nan 4.420 nan 0.000 0.273 97 P C -1.116 176.272 177.300 0.145 0.000 1.237 97 P CA 0.453 63.551 63.100 -0.003 0.000 0.813 97 P CB 0.363 32.114 31.700 0.085 0.000 0.930 98 H N -1.560 117.551 119.070 0.069 0.000 3.224 98 H HA 0.466 5.022 4.556 -0.001 0.000 0.331 98 H C -0.561 174.790 175.328 0.038 0.000 1.002 98 H CA -1.045 55.033 56.048 0.051 0.000 1.473 98 H CB 1.314 31.096 29.762 0.034 0.000 1.830 98 H HN 0.494 nan 8.280 nan 0.000 0.485 99 A N 4.743 127.658 122.820 0.158 0.000 2.401 99 A HA 0.305 4.624 4.320 -0.001 0.000 0.259 99 A C -2.276 175.347 177.584 0.065 0.000 1.103 99 A CA -1.346 50.750 52.037 0.098 0.000 0.789 99 A CB -0.044 19.001 19.000 0.075 0.000 1.035 99 A HN 0.392 nan 8.150 nan 0.000 0.491 100 P HA 0.126 nan 4.420 nan 0.000 0.276 100 P C 0.367 177.662 177.300 -0.008 0.000 1.235 100 P CA 0.061 63.165 63.100 0.008 0.000 0.772 100 P CB 0.700 32.390 31.700 -0.016 0.000 0.871 101 T N 1.506 116.051 114.554 -0.016 0.000 3.219 101 T HA 0.209 4.559 4.350 -0.001 0.000 0.264 101 T C 0.953 175.640 174.700 -0.021 0.000 1.178 101 T CA 1.006 63.096 62.100 -0.016 0.000 1.057 101 T CB -0.605 68.254 68.868 -0.016 0.000 0.919 101 T HN 0.836 nan 8.240 nan 0.000 0.545 102 G N 0.243 109.021 108.800 -0.036 0.000 2.337 102 G HA2 0.211 4.170 3.960 -0.001 0.000 0.298 102 G HA3 0.211 4.170 3.960 -0.001 0.000 0.298 102 G C -1.790 173.059 174.900 -0.086 0.000 1.335 102 G CA -1.056 44.018 45.100 -0.043 0.000 0.875 102 G HN -0.022 nan 8.290 nan 0.000 0.579 103 D N 1.163 121.506 120.400 -0.095 0.000 3.659 103 D HA -0.045 4.594 4.640 -0.001 0.000 0.218 103 D C -0.607 175.556 176.300 -0.229 0.000 1.220 103 D CA 0.074 53.978 54.000 -0.160 0.000 0.803 103 D CB 1.219 41.955 40.800 -0.107 0.000 1.180 103 D HN 0.074 nan 8.370 nan 0.000 0.610 104 P HA -0.136 nan 4.420 nan 0.000 0.220 104 P C 1.826 178.902 177.300 -0.374 0.000 1.152 104 P CA 0.462 63.299 63.100 -0.440 0.000 0.812 104 P CB 0.081 31.349 31.700 -0.720 0.000 0.792 105 M N -0.489 118.824 119.600 -0.479 0.000 2.192 105 M HA -0.227 4.253 4.480 -0.001 0.000 0.259 105 M C 1.612 177.812 176.300 -0.166 0.000 1.071 105 M CA 2.116 57.181 55.300 -0.390 0.000 1.082 105 M CB -0.251 32.031 32.600 -0.530 0.000 1.373 105 M HN -0.235 nan 8.290 nan 0.000 0.408 106 K N 0.345 120.717 120.400 -0.047 0.000 2.029 106 K HA -0.038 4.282 4.320 -0.001 0.000 0.205 106 K C 1.259 178.021 176.600 0.270 0.000 1.042 106 K CA 1.812 58.197 56.287 0.163 0.000 0.949 106 K CB -0.588 31.983 32.500 0.117 0.000 0.740 106 K HN 0.479 nan 8.250 nan 0.000 0.442 107 D N -0.040 120.421 120.400 0.102 0.000 2.354 107 D HA 0.024 4.663 4.640 -0.001 0.000 0.216 107 D C 0.388 176.616 176.300 -0.120 0.000 0.970 107 D CA 0.861 54.909 54.000 0.080 0.000 0.905 107 D CB -0.163 40.637 40.800 -0.000 0.000 0.903 107 D HN 0.291 nan 8.370 nan 0.000 0.508 108 G N -0.307 108.371 108.800 -0.204 0.000 2.587 108 G HA2 -0.023 3.937 3.960 -0.001 0.000 0.274 108 G HA3 -0.023 3.937 3.960 -0.001 0.000 0.274 108 G C -0.439 174.081 174.900 -0.634 0.000 1.046 108 G CA -0.049 44.580 45.100 -0.784 0.000 1.308 108 G HN 0.406 nan 8.290 nan 0.000 0.529 109 V N 0.842 120.590 119.914 -0.275 0.000 3.147 109 V HA 0.913 5.033 4.120 -0.001 0.000 0.299 109 V C 1.106 177.205 176.094 0.008 0.000 1.302 109 V CA 0.851 63.055 62.300 -0.160 0.000 1.015 109 V CB 1.745 33.487 31.823 -0.136 0.000 1.086 109 V HN 2.684 nan 8.190 nan 0.000 0.437 110 G N 5.519 114.340 108.800 0.034 0.000 2.509 110 G HA2 -0.164 3.795 3.960 -0.001 0.000 0.259 110 G HA3 -0.164 3.795 3.960 -0.001 0.000 0.259 110 G C -2.053 172.884 174.900 0.062 0.000 1.169 110 G CA 0.338 45.505 45.100 0.112 0.000 0.953 110 G HN 0.615 nan 8.290 nan 0.000 0.563 111 P HA 0.065 nan 4.420 nan 0.000 0.214 111 P C 2.381 179.723 177.300 0.069 0.000 1.162 111 P CA 3.289 66.389 63.100 0.000 0.000 0.879 111 P CB -0.420 31.215 31.700 -0.108 0.000 0.786 112 A N 0.049 122.965 122.820 0.161 0.000 1.877 112 A HA -0.251 4.068 4.320 -0.001 0.000 0.218 112 A C 0.977 178.620 177.584 0.100 0.000 1.301 112 A CA 2.295 54.407 52.037 0.124 0.000 0.699 112 A CB -1.981 17.070 19.000 0.084 0.000 0.844 112 A HN 0.304 nan 8.150 nan 0.000 0.464 113 S N -0.351 115.337 115.700 -0.020 0.000 4.454 113 S HA -0.112 4.358 4.470 -0.001 0.000 0.520 113 S C 0.123 174.735 174.600 0.019 0.000 1.035 113 S CA 1.221 59.315 58.200 -0.177 0.000 0.951 113 S CB -0.976 62.136 63.200 -0.147 0.000 1.536 113 S HN 1.028 nan 8.310 nan 0.000 0.392 114 W N 1.891 123.208 121.300 0.028 0.000 2.093 114 W HA 0.857 5.517 4.660 -0.000 0.000 0.626 114 W C 0.800 177.324 176.519 0.009 0.000 1.436 114 W CA -0.254 57.105 57.345 0.023 0.000 1.314 114 W CB -0.402 29.076 29.460 0.029 0.000 3.308 114 W HN 0.421 nan 8.180 nan 0.000 0.758 115 V N -1.136 119.075 119.914 0.496 0.000 6.054 115 V HA 0.690 4.809 4.120 -0.001 0.000 0.082 115 V C -0.774 175.575 176.094 0.425 0.000 0.991 115 V CA -0.024 62.438 62.300 0.269 0.000 1.253 115 V CB 0.695 32.593 31.823 0.125 0.000 2.395 115 V HN 1.210 nan 8.190 nan 0.000 0.360 116 A N 0.998 123.959 122.820 0.235 0.000 1.943 116 A HA 0.232 4.552 4.320 -0.001 0.000 0.232 116 A C -0.079 177.549 177.584 0.075 0.000 2.851 116 A CA -0.578 51.553 52.037 0.156 0.000 2.075 116 A CB -0.569 18.535 19.000 0.174 0.000 0.270 116 A HN 0.412 nan 8.150 nan 0.000 0.917 117 R N 0.529 121.063 120.500 0.057 0.000 2.774 117 R HA 0.369 4.709 4.340 -0.001 0.000 0.269 117 R C 0.291 176.601 176.300 0.016 0.000 1.068 117 R CA -0.368 55.748 56.100 0.027 0.000 1.180 117 R CB 0.397 30.709 30.300 0.020 0.000 1.077 117 R HN 0.619 nan 8.270 nan 0.000 0.513 118 R N 0.502 121.007 120.500 0.008 0.000 2.715 118 R HA -0.125 4.215 4.340 -0.001 0.000 0.266 118 R C 0.025 176.324 176.300 -0.003 0.000 0.981 118 R CA 0.415 56.517 56.100 0.004 0.000 1.105 118 R CB 0.042 30.343 30.300 0.002 0.000 0.953 118 R HN 0.482 nan 8.270 nan 0.000 0.432 119 D N 1.514 121.911 120.400 -0.005 0.000 2.741 119 D HA 0.227 4.867 4.640 -0.001 0.000 0.233 119 D C -0.914 175.385 176.300 -0.001 0.000 1.160 119 D CA 0.228 54.223 54.000 -0.009 0.000 1.003 119 D CB -0.157 40.637 40.800 -0.010 0.000 1.064 119 D HN 0.285 nan 8.370 nan 0.000 0.503 120 L N 1.628 122.852 121.223 0.001 0.000 2.830 120 L HA 0.315 4.655 4.340 -0.001 0.000 0.259 120 L C -2.830 174.045 176.870 0.007 0.000 0.943 120 L CA -1.349 53.495 54.840 0.007 0.000 0.997 120 L CB 2.375 44.440 42.059 0.010 0.000 1.427 120 L HN -0.123 nan 8.230 nan 0.000 0.456 121 P HA 0.065 nan 4.420 nan 0.000 0.272 121 P C -0.857 176.457 177.300 0.023 0.000 1.223 121 P CA -0.022 63.087 63.100 0.016 0.000 0.784 121 P CB 0.634 32.347 31.700 0.023 0.000 0.923 122 E N 1.546 121.759 120.200 0.022 0.000 2.406 122 E HA 0.004 4.354 4.350 -0.001 0.000 0.258 122 E C 0.216 176.838 176.600 0.037 0.000 1.043 122 E CA -0.247 56.166 56.400 0.021 0.000 0.929 122 E CB 0.049 29.761 29.700 0.019 0.000 0.969 122 E HN 0.250 nan 8.360 nan 0.000 0.462 123 L N 4.098 125.343 121.223 0.037 0.000 2.491 123 L HA 0.065 4.404 4.340 -0.001 0.000 0.158 123 L C 0.696 177.593 176.870 0.045 0.000 1.029 123 L CA 1.165 56.038 54.840 0.053 0.000 1.656 123 L CB 0.141 42.233 42.059 0.055 0.000 2.075 123 L HN 0.784 nan 8.230 nan 0.000 0.484 124 D N -2.955 117.463 120.400 0.030 0.000 2.779 124 D HA 0.182 4.821 4.640 -0.001 0.000 0.331 124 D C 0.824 177.040 176.300 -0.140 0.000 1.331 124 D CA 0.064 54.046 54.000 -0.030 0.000 0.866 124 D CB 0.203 41.002 40.800 -0.002 0.000 1.409 124 D HN 0.480 nan 8.370 nan 0.000 0.486 125 G N -0.276 108.352 108.800 -0.285 0.000 2.942 125 G HA2 -0.375 3.585 3.960 -0.001 0.000 0.244 125 G HA3 -0.375 3.585 3.960 -0.001 0.000 0.244 125 G C 0.929 175.350 174.900 -0.799 0.000 1.096 125 G CA 2.722 47.416 45.100 -0.676 0.000 0.731 125 G HN 0.771 nan 8.290 nan 0.000 0.653 126 H N -2.476 116.473 119.070 -0.202 0.000 3.022 126 H HA 0.486 5.042 4.556 -0.000 0.000 0.180 126 H C 2.209 177.507 175.328 -0.050 0.000 1.111 126 H CA 0.465 56.409 56.048 -0.173 0.000 1.304 126 H CB -0.200 29.465 29.762 -0.162 0.000 1.290 126 H HN 0.370 nan 8.280 nan 0.000 0.441 127 G N -0.925 108.008 108.800 0.223 0.000 3.155 127 G HA2 -0.014 3.946 3.960 -0.001 0.000 0.193 127 G HA3 -0.014 3.946 3.960 -0.001 0.000 0.193 127 G C -0.790 174.238 174.900 0.213 0.000 1.215 127 G CA -0.390 44.807 45.100 0.161 0.000 0.917 127 G HN 0.227 nan 8.290 nan 0.000 0.756 128 H N 3.080 122.197 119.070 0.078 0.000 3.260 128 H HA -0.041 4.515 4.556 -0.001 0.000 0.221 128 H C 0.932 176.289 175.328 0.047 0.000 0.786 128 H CA 0.100 56.183 56.048 0.058 0.000 1.373 128 H CB -0.074 29.741 29.762 0.089 0.000 1.505 128 H HN 0.323 nan 8.280 nan 0.000 0.494 129 N N 4.866 123.647 118.700 0.135 0.000 2.648 129 N HA -0.118 4.621 4.740 -0.001 0.000 0.210 129 N C 0.960 176.532 175.510 0.103 0.000 1.464 129 N CA 0.328 53.436 53.050 0.097 0.000 0.890 129 N CB 0.004 38.535 38.487 0.073 0.000 1.179 129 N HN 0.598 nan 8.380 nan 0.000 0.476 130 K N -0.539 119.936 120.400 0.125 0.000 9.518 130 K HA -0.276 4.044 4.320 -0.001 0.000 0.502 130 K C 0.618 177.287 176.600 0.115 0.000 0.517 130 K CA 2.303 58.660 56.287 0.117 0.000 1.743 130 K CB -1.024 31.530 32.500 0.091 0.000 0.961 130 K HN 0.578 nan 8.250 nan 0.000 1.097 131 I N 0.403 121.049 120.570 0.126 0.000 2.337 131 I HA 0.270 4.440 4.170 -0.001 0.000 0.285 131 I C -0.071 176.216 176.117 0.284 0.000 1.041 131 I CA -0.581 60.824 61.300 0.175 0.000 1.199 131 I CB 1.038 39.139 38.000 0.168 0.000 1.370 131 I HN -0.014 nan 8.210 nan 0.000 0.470 132 K N 7.126 127.677 120.400 0.252 0.000 2.400 132 K HA 0.750 5.070 4.320 -0.001 0.000 0.249 132 K C -2.719 173.999 176.600 0.196 0.000 1.069 132 K CA -2.165 54.248 56.287 0.209 0.000 0.965 132 K CB 0.903 33.363 32.500 -0.066 0.000 1.365 132 K HN 0.319 nan 8.250 nan 0.000 0.539 133 P HA 0.373 nan 4.420 nan 0.000 0.289 133 P C 0.310 177.449 177.300 -0.268 0.000 1.302 133 P CA -0.652 62.114 63.100 -0.556 0.000 0.923 133 P CB 1.206 32.155 31.700 -1.252 0.000 1.238 134 M N 1.229 120.747 119.600 -0.137 0.000 2.108 134 M HA -0.199 4.281 4.480 -0.001 0.000 0.261 134 M C 1.458 177.717 176.300 -0.068 0.000 1.066 134 M CA 2.148 57.444 55.300 -0.007 0.000 1.107 134 M CB -0.503 32.202 32.600 0.175 0.000 1.356 134 M HN 0.193 nan 8.290 nan 0.000 0.406 135 K N 0.360 120.681 120.400 -0.132 0.000 1.965 135 K HA -0.116 4.204 4.320 -0.001 0.000 0.218 135 K C 2.041 178.548 176.600 -0.154 0.000 1.048 135 K CA 1.646 57.849 56.287 -0.139 0.000 0.960 135 K CB -1.196 31.206 32.500 -0.163 0.000 0.732 135 K HN 0.377 nan 8.250 nan 0.000 0.444 136 A N 2.055 124.750 122.820 -0.208 0.000 2.038 136 A HA -0.239 4.081 4.320 -0.001 0.000 0.224 136 A C 1.509 178.981 177.584 -0.187 0.000 1.190 136 A CA 1.833 53.747 52.037 -0.204 0.000 0.668 136 A CB -1.285 17.560 19.000 -0.259 0.000 0.820 136 A HN 0.562 nan 8.150 nan 0.000 0.474 137 A N -1.354 121.344 122.820 -0.204 0.000 2.475 137 A HA 0.503 4.823 4.320 -0.001 0.000 0.239 137 A C 1.212 178.717 177.584 -0.131 0.000 1.087 137 A CA 0.361 52.241 52.037 -0.262 0.000 0.779 137 A CB -0.354 18.516 19.000 -0.216 0.000 1.036 137 A HN 1.545 nan 8.150 nan 0.000 0.506 138 A N 0.513 123.279 122.820 -0.090 0.000 2.911 138 A HA 0.500 4.819 4.320 -0.001 0.000 0.202 138 A C 1.460 179.214 177.584 0.284 0.000 2.026 138 A CA 0.343 52.444 52.037 0.107 0.000 0.923 138 A CB -1.062 18.040 19.000 0.169 0.000 1.859 138 A HN 1.862 nan 8.150 nan 0.000 0.782 139 G N -0.690 108.309 108.800 0.332 0.000 3.180 139 G HA2 0.394 4.353 3.960 -0.001 0.000 0.252 139 G HA3 0.394 4.353 3.960 -0.001 0.000 0.252 139 G C -0.707 174.330 174.900 0.228 0.000 0.871 139 G CA -0.098 45.139 45.100 0.229 0.000 1.979 139 G HN 0.231 nan 8.290 nan 0.000 0.624 140 F N 0.905 120.898 119.950 0.072 0.000 2.303 140 F HA 0.447 4.974 4.527 -0.001 0.000 0.368 140 F C 0.570 176.543 175.800 0.289 0.000 1.105 140 F CA -0.964 57.115 58.000 0.132 0.000 1.153 140 F CB 0.768 39.841 39.000 0.121 0.000 1.362 140 F HN 0.220 nan 8.300 nan 0.000 0.511 141 H N 0.078 119.176 119.070 0.048 0.000 3.436 141 H HA 0.630 5.185 4.556 -0.000 0.000 0.312 141 H C -0.871 174.467 175.328 0.017 0.000 1.675 141 H CA -0.890 55.185 56.048 0.044 0.000 1.361 141 H CB 1.437 31.228 29.762 0.048 0.000 1.731 141 H HN -0.003 nan 8.280 nan 0.000 0.732 142 V N 2.190 122.053 119.914 -0.086 0.000 2.284 142 V HA 0.157 4.276 4.120 -0.001 0.000 0.260 142 V C -0.186 175.882 176.094 -0.043 0.000 1.084 142 V CA -0.421 61.797 62.300 -0.138 0.000 0.894 142 V CB -0.092 31.613 31.823 -0.197 0.000 1.119 142 V HN 0.716 nan 8.190 nan 0.000 0.484 143 S N 4.822 120.496 115.700 -0.044 0.000 2.430 143 S HA 0.628 5.098 4.470 -0.001 0.000 0.282 143 S C 0.394 174.979 174.600 -0.025 0.000 1.186 143 S CA 0.136 58.319 58.200 -0.029 0.000 1.060 143 S CB 0.383 63.561 63.200 -0.037 0.000 0.966 143 S HN 2.133 nan 8.310 nan 0.000 0.501 144 A N 2.258 125.069 122.820 -0.015 0.000 2.423 144 A HA 0.399 4.719 4.320 -0.001 0.000 0.682 144 A C 0.749 178.324 177.584 -0.014 0.000 0.145 144 A CA 0.113 52.144 52.037 -0.010 0.000 0.058 144 A CB -1.710 17.283 19.000 -0.011 0.000 3.950 144 A HN 2.967 nan 8.150 nan 0.000 0.545 145 G N 2.091 110.887 108.800 -0.007 0.000 2.369 145 G HA2 0.546 4.506 3.960 -0.001 0.000 0.307 145 G HA3 0.546 4.506 3.960 -0.001 0.000 0.307 145 G C -0.776 174.125 174.900 0.002 0.000 1.327 145 G CA -0.209 44.888 45.100 -0.006 0.000 0.963 145 G HN 1.411 nan 8.290 nan 0.000 0.590 146 K N -0.079 120.325 120.400 0.007 0.000 2.109 146 K HA 0.626 4.945 4.320 -0.001 0.000 0.243 146 K C -0.671 175.937 176.600 0.014 0.000 1.006 146 K CA -1.008 55.288 56.287 0.016 0.000 0.917 146 K CB 0.993 33.506 32.500 0.022 0.000 1.081 146 K HN 0.311 nan 8.250 nan 0.000 0.468 147 N N 1.628 120.345 118.700 0.027 0.000 2.504 147 N HA 0.174 4.914 4.740 -0.001 0.000 0.280 147 N C -2.060 173.481 175.510 0.053 0.000 1.052 147 N CA -1.956 51.115 53.050 0.036 0.000 0.887 147 N CB 1.619 40.144 38.487 0.064 0.000 1.323 147 N HN 0.354 nan 8.380 nan 0.000 0.509 148 P HA -0.036 nan 4.420 nan 0.000 0.225 148 P C 0.380 177.722 177.300 0.070 0.000 1.148 148 P CA 0.557 63.698 63.100 0.068 0.000 0.779 148 P CB 0.413 32.163 31.700 0.083 0.000 0.780 149 I N 0.058 120.676 120.570 0.080 0.000 2.741 149 I HA 0.099 4.269 4.170 -0.001 0.000 0.288 149 I C 1.721 177.869 176.117 0.052 0.000 1.192 149 I CA 0.985 62.331 61.300 0.076 0.000 1.426 149 I CB -0.782 37.278 38.000 0.100 0.000 1.367 149 I HN 0.126 nan 8.210 nan 0.000 0.563 150 G N 5.156 113.977 108.800 0.036 0.000 2.234 150 G HA2 -0.303 3.657 3.960 -0.001 0.000 0.260 150 G HA3 -0.303 3.657 3.960 -0.001 0.000 0.260 150 G C 0.258 175.169 174.900 0.019 0.000 0.987 150 G CA -0.371 44.741 45.100 0.020 0.000 0.625 150 G HN 0.549 nan 8.290 nan 0.000 0.532 151 L N 3.546 124.788 121.223 0.032 0.000 2.600 151 L HA 0.254 4.593 4.340 -0.001 0.000 0.278 151 L C -1.339 175.542 176.870 0.020 0.000 1.139 151 L CA -1.390 53.470 54.840 0.032 0.000 0.933 151 L CB 0.483 42.571 42.059 0.048 0.000 1.266 151 L HN 0.025 nan 8.230 nan 0.000 0.471 152 P HA -0.040 nan 4.420 nan 0.000 0.259 152 P C -0.198 177.089 177.300 -0.022 0.000 1.211 152 P CA 0.010 63.097 63.100 -0.022 0.000 0.810 152 P CB 0.500 32.186 31.700 -0.023 0.000 0.815 153 V N 5.872 125.760 119.914 -0.043 0.000 2.485 153 V HA 0.003 4.122 4.120 -0.001 0.000 0.287 153 V C 1.505 177.481 176.094 -0.196 0.000 1.022 153 V CA 0.460 62.736 62.300 -0.041 0.000 1.067 153 V CB -0.200 31.591 31.823 -0.054 0.000 0.967 153 V HN 0.496 nan 8.190 nan 0.000 0.479 154 R N 2.823 123.188 120.500 -0.224 0.000 2.542 154 R HA 0.656 4.995 4.340 -0.001 0.000 0.227 154 R C 1.078 176.882 176.300 -0.827 0.000 1.257 154 R CA 0.661 56.575 56.100 -0.311 0.000 1.053 154 R CB 0.197 30.449 30.300 -0.080 0.000 1.463 154 R HN 0.743 nan 8.270 nan 0.000 0.550 155 G N -2.084 106.507 108.800 -0.349 0.000 2.477 155 G HA2 0.195 4.155 3.960 -0.001 0.000 0.197 155 G HA3 0.195 4.155 3.960 -0.001 0.000 0.197 155 G C 0.047 175.149 174.900 0.335 0.000 1.860 155 G CA 0.563 45.632 45.100 -0.052 0.000 0.714 155 G HN 0.646 nan 8.290 nan 0.000 0.782 156 C N -1.372 118.042 119.300 0.190 0.000 4.169 156 C HA 0.232 4.692 4.460 -0.001 0.000 0.419 156 C C 1.795 176.841 174.990 0.093 0.000 1.114 156 C CA 0.568 59.676 59.018 0.151 0.000 2.201 156 C CB -0.241 27.578 27.740 0.132 0.000 2.652 156 C HN 0.440 nan 8.230 nan 0.000 0.398 157 D N 2.249 122.703 120.400 0.091 0.000 2.968 157 D HA -0.206 4.434 4.640 -0.001 0.000 0.215 157 D C 1.160 177.492 176.300 0.053 0.000 1.086 157 D CA 2.777 56.818 54.000 0.067 0.000 0.891 157 D CB -0.148 40.694 40.800 0.071 0.000 1.019 157 D HN 0.389 nan 8.370 nan 0.000 0.494 158 L N -2.667 118.585 121.223 0.048 0.000 1.945 158 L HA -0.106 4.234 4.340 -0.001 0.000 0.488 158 L C -0.458 176.422 176.870 0.016 0.000 0.750 158 L CA 0.517 55.376 54.840 0.032 0.000 2.621 158 L CB -1.118 40.960 42.059 0.033 0.000 1.041 158 L HN 0.185 nan 8.230 nan 0.000 0.605 159 E N 1.481 121.693 120.200 0.020 0.000 2.180 159 E HA 0.360 4.709 4.350 -0.001 0.000 0.283 159 E C 0.221 176.815 176.600 -0.010 0.000 1.061 159 E CA -0.532 55.873 56.400 0.007 0.000 0.861 159 E CB 0.707 30.417 29.700 0.016 0.000 1.056 159 E HN 0.120 nan 8.360 nan 0.000 0.407 160 I N 1.815 122.362 120.570 -0.039 0.000 2.993 160 I HA -0.020 4.150 4.170 -0.001 0.000 0.286 160 I C 1.236 177.290 176.117 -0.105 0.000 1.215 160 I CA 0.153 61.400 61.300 -0.089 0.000 1.393 160 I CB 0.127 38.076 38.000 -0.085 0.000 1.371 160 I HN 0.491 nan 8.210 nan 0.000 0.602 161 A N 1.928 124.624 122.820 -0.207 0.000 2.624 161 A HA 0.739 5.059 4.320 -0.001 0.000 0.287 161 A C 0.498 177.818 177.584 -0.441 0.000 1.087 161 A CA 0.424 52.295 52.037 -0.276 0.000 0.964 161 A CB -0.301 18.598 19.000 -0.169 0.000 1.231 161 A HN 1.216 nan 8.150 nan 0.000 0.551 162 G N -0.540 108.057 108.800 -0.339 0.000 2.321 162 G HA2 0.403 4.362 3.960 -0.001 0.000 0.298 162 G HA3 0.403 4.362 3.960 -0.001 0.000 0.298 162 G C -1.775 173.017 174.900 -0.180 0.000 1.385 162 G CA -0.738 44.192 45.100 -0.282 0.000 0.856 162 G HN 0.170 nan 8.290 nan 0.000 0.584 163 K N 0.417 120.746 120.400 -0.118 0.000 2.345 163 K HA 0.602 4.922 4.320 -0.001 0.000 0.255 163 K C 0.323 176.904 176.600 -0.031 0.000 0.934 163 K CA -0.609 55.642 56.287 -0.061 0.000 0.801 163 K CB 2.081 34.554 32.500 -0.045 0.000 1.137 163 K HN 0.484 nan 8.250 nan 0.000 0.424 164 V N 3.125 123.039 119.914 0.001 0.000 2.763 164 V HA 0.001 4.121 4.120 -0.001 0.000 0.306 164 V C 1.000 177.115 176.094 0.035 0.000 1.059 164 V CA -0.029 62.294 62.300 0.038 0.000 1.138 164 V CB 1.178 33.037 31.823 0.061 0.000 0.940 164 V HN 0.656 nan 8.190 nan 0.000 0.489 165 V N 1.493 121.437 119.914 0.051 0.000 3.480 165 V HA 0.304 4.423 4.120 -0.001 0.000 0.263 165 V C -0.014 176.102 176.094 0.036 0.000 1.442 165 V CA 0.684 63.003 62.300 0.031 0.000 1.053 165 V CB 0.923 32.753 31.823 0.012 0.000 0.846 165 V HN 1.052 nan 8.190 nan 0.000 0.440 166 D N -1.706 118.744 120.400 0.084 0.000 2.692 166 D HA 0.503 5.143 4.640 -0.001 0.000 0.303 166 D C -1.395 175.018 176.300 0.189 0.000 1.278 166 D CA -0.288 53.775 54.000 0.105 0.000 0.852 166 D CB 1.882 42.684 40.800 0.003 0.000 1.375 166 D HN -0.041 nan 8.370 nan 0.000 0.453 167 I N 1.294 121.991 120.570 0.211 0.000 2.521 167 I HA 0.285 4.454 4.170 -0.001 0.000 0.277 167 I C -0.896 175.407 176.117 0.310 0.000 1.054 167 I CA -0.679 60.770 61.300 0.247 0.000 1.117 167 I CB 0.964 39.069 38.000 0.174 0.000 1.217 167 I HN 0.204 nan 8.210 nan 0.000 0.469 168 W N 5.732 127.068 121.300 0.061 0.000 2.469 168 W HA 0.244 4.904 4.660 -0.000 0.000 0.321 168 W C 0.224 176.787 176.519 0.074 0.000 1.415 168 W CA -0.019 57.336 57.345 0.016 0.000 1.308 168 W CB 0.332 29.746 29.460 -0.077 0.000 1.368 168 W HN 0.116 nan 8.180 nan 0.000 0.546 169 V N 4.610 124.681 119.914 0.261 0.000 2.649 169 V HA -0.008 4.112 4.120 -0.001 0.000 0.292 169 V C 0.357 176.559 176.094 0.179 0.000 1.055 169 V CA -0.604 61.826 62.300 0.216 0.000 1.023 169 V CB 1.145 33.108 31.823 0.233 0.000 0.992 169 V HN 0.348 nan 8.190 nan 0.000 0.480 170 D N 3.271 123.798 120.400 0.212 0.000 2.295 170 D HA 0.167 4.807 4.640 -0.001 0.000 0.248 170 D C 0.677 177.106 176.300 0.216 0.000 1.154 170 D CA -0.408 53.701 54.000 0.181 0.000 0.857 170 D CB 1.361 42.256 40.800 0.158 0.000 1.117 170 D HN 0.226 nan 8.370 nan 0.000 0.468 171 I N 6.520 127.188 120.570 0.162 0.000 2.054 171 I HA -0.070 4.100 4.170 -0.001 0.000 0.231 171 I C -0.831 175.435 176.117 0.249 0.000 1.052 171 I CA 0.360 61.797 61.300 0.230 0.000 1.320 171 I CB -2.475 35.639 38.000 0.190 0.000 1.063 171 I HN 0.389 nan 8.210 nan 0.000 0.393 172 P HA -0.205 nan 4.420 nan 0.000 0.203 172 P C 1.554 178.918 177.300 0.107 0.000 1.002 172 P CA 1.493 64.659 63.100 0.110 0.000 0.964 172 P CB -0.152 31.586 31.700 0.063 0.000 0.727 173 E N -1.093 119.160 120.200 0.087 0.000 2.333 173 E HA -0.236 4.113 4.350 -0.001 0.000 0.200 173 E C 0.476 177.135 176.600 0.098 0.000 1.010 173 E CA 0.860 57.304 56.400 0.074 0.000 0.841 173 E CB -0.428 29.306 29.700 0.056 0.000 0.757 173 E HN 0.301 nan 8.360 nan 0.000 0.508 174 Q N -0.705 119.193 119.800 0.162 0.000 2.478 174 Q HA -0.168 4.171 4.340 -0.001 0.000 0.286 174 Q C -0.740 175.360 176.000 0.166 0.000 1.299 174 Q CA 0.368 56.301 55.803 0.217 0.000 0.826 174 Q CB -1.014 27.780 28.738 0.094 0.000 1.199 174 Q HN 0.173 nan 8.270 nan 0.000 0.451 175 M N 0.410 120.109 119.600 0.165 0.000 2.088 175 M HA 0.389 4.869 4.480 -0.001 0.000 0.346 175 M C 0.585 176.976 176.300 0.152 0.000 1.111 175 M CA 0.052 55.425 55.300 0.122 0.000 1.017 175 M CB 1.110 33.761 32.600 0.086 0.000 1.568 175 M HN 0.335 nan 8.290 nan 0.000 0.445 176 A N 4.710 127.605 122.820 0.126 0.000 3.078 176 A HA -0.026 4.294 4.320 -0.001 0.000 0.258 176 A C 1.454 179.130 177.584 0.153 0.000 1.971 176 A CA 0.449 52.569 52.037 0.138 0.000 1.524 176 A CB -0.779 18.273 19.000 0.087 0.000 0.871 176 A HN 0.953 nan 8.150 nan 0.000 0.609 177 R N 0.000 120.622 120.500 0.203 0.000 2.080 177 R HA -0.082 4.257 4.340 -0.001 0.000 0.236 177 R C 0.092 176.611 176.300 0.365 0.000 1.137 177 R CA 1.560 57.793 56.100 0.222 0.000 0.943 177 R CB -0.124 30.275 30.300 0.166 0.000 0.846 177 R HN 0.748 nan 8.270 nan 0.000 0.431 178 F N -1.814 118.161 119.950 0.042 0.000 2.662 178 F HA 0.439 4.966 4.527 -0.000 0.000 0.312 178 F C -0.872 175.005 175.800 0.127 0.000 1.113 178 F CA -2.591 55.422 58.000 0.022 0.000 0.951 178 F CB 0.650 39.612 39.000 -0.064 0.000 1.344 178 F HN -0.223 nan 8.300 nan 0.000 0.462 179 L N 1.423 122.844 121.223 0.330 0.000 2.377 179 L HA 0.566 4.906 4.340 -0.001 0.000 0.270 179 L C -0.480 176.530 176.870 0.233 0.000 0.991 179 L CA -0.237 54.758 54.840 0.258 0.000 0.851 179 L CB 1.645 43.829 42.059 0.208 0.000 1.218 179 L HN 0.799 nan 8.230 nan 0.000 0.420 180 E N 2.921 123.279 120.200 0.264 0.000 2.392 180 E HA 0.367 4.717 4.350 -0.001 0.000 0.264 180 E C -1.172 175.511 176.600 0.138 0.000 1.024 180 E CA -0.063 56.472 56.400 0.225 0.000 0.903 180 E CB 1.396 31.249 29.700 0.255 0.000 0.963 180 E HN 0.539 nan 8.360 nan 0.000 0.432 181 V N 3.519 123.496 119.914 0.104 0.000 2.610 181 V HA 0.129 4.249 4.120 -0.001 0.000 0.298 181 V C -0.618 175.460 176.094 -0.027 0.000 1.067 181 V CA -0.852 61.464 62.300 0.027 0.000 0.894 181 V CB 1.468 33.317 31.823 0.043 0.000 1.015 181 V HN 0.723 nan 8.190 nan 0.000 0.432 182 E N 6.607 126.775 120.200 -0.053 0.000 2.055 182 E HA 0.508 4.858 4.350 -0.001 0.000 0.274 182 E C -0.478 176.061 176.600 -0.101 0.000 0.949 182 E CA -0.653 55.714 56.400 -0.055 0.000 0.775 182 E CB 1.048 30.728 29.700 -0.034 0.000 1.097 182 E HN 0.644 nan 8.360 nan 0.000 0.404 183 L N 2.400 123.560 121.223 -0.105 0.000 2.444 183 L HA 0.122 4.462 4.340 -0.001 0.000 0.251 183 L C 0.994 177.819 176.870 -0.075 0.000 1.247 183 L CA -0.308 54.462 54.840 -0.118 0.000 0.825 183 L CB -0.187 41.829 42.059 -0.073 0.000 1.129 183 L HN 0.517 nan 8.230 nan 0.000 0.527 184 K N 1.417 121.778 120.400 -0.064 0.000 3.226 184 K HA 0.075 4.395 4.320 -0.001 0.000 0.268 184 K C -0.254 176.331 176.600 -0.025 0.000 1.217 184 K CA 0.067 56.329 56.287 -0.042 0.000 1.242 184 K CB -0.767 31.710 32.500 -0.038 0.000 1.389 184 K HN 0.521 nan 8.250 nan 0.000 0.406 185 D N -0.947 119.439 120.400 -0.024 0.000 2.891 185 D HA 0.110 4.750 4.640 -0.001 0.000 0.332 185 D C 0.661 176.950 176.300 -0.018 0.000 1.369 185 D CA -0.446 53.545 54.000 -0.015 0.000 0.827 185 D CB 0.204 40.999 40.800 -0.008 0.000 1.141 185 D HN 0.209 nan 8.370 nan 0.000 0.464 186 G N 1.008 109.795 108.800 -0.022 0.000 2.393 186 G HA2 -0.323 3.637 3.960 -0.001 0.000 0.304 186 G HA3 -0.323 3.637 3.960 -0.001 0.000 0.304 186 G C 0.384 175.271 174.900 -0.021 0.000 0.977 186 G CA 1.238 46.325 45.100 -0.023 0.000 0.803 186 G HN 0.533 nan 8.290 nan 0.000 0.511 187 S N -1.876 113.812 115.700 -0.021 0.000 2.718 187 S HA 0.826 5.295 4.470 -0.001 0.000 0.300 187 S C 0.208 174.799 174.600 -0.015 0.000 1.117 187 S CA 0.380 58.571 58.200 -0.015 0.000 1.002 187 S CB 1.914 65.108 63.200 -0.010 0.000 1.092 187 S HN 0.335 nan 8.310 nan 0.000 0.542 188 T N 1.731 116.285 114.554 -0.000 0.000 2.924 188 T HA 0.785 5.134 4.350 -0.001 0.000 0.291 188 T C -1.571 173.147 174.700 0.030 0.000 1.045 188 T CA -0.759 61.352 62.100 0.018 0.000 1.015 188 T CB 0.899 69.787 68.868 0.033 0.000 1.103 188 T HN 0.787 nan 8.240 nan 0.000 0.496 189 R N 1.717 122.249 120.500 0.054 0.000 2.725 189 R HA 0.436 4.776 4.340 -0.001 0.000 0.254 189 R C -1.533 174.814 176.300 0.078 0.000 1.076 189 R CA -1.015 55.114 56.100 0.048 0.000 0.940 189 R CB 0.421 30.753 30.300 0.054 0.000 1.260 189 R HN 0.610 nan 8.270 nan 0.000 0.466 190 L N 0.563 121.785 121.223 -0.001 0.000 2.309 190 L HA 0.726 5.066 4.340 -0.001 0.000 0.282 190 L C -0.656 176.263 176.870 0.081 0.000 1.036 190 L CA -1.262 53.563 54.840 -0.025 0.000 0.806 190 L CB 1.133 43.000 42.059 -0.320 0.000 1.220 190 L HN 0.626 nan 8.230 nan 0.000 0.429 191 L N 1.914 123.275 121.223 0.231 0.000 2.313 191 L HA 0.731 5.071 4.340 -0.001 0.000 0.283 191 L C -2.353 174.727 176.870 0.350 0.000 1.013 191 L CA -2.034 52.975 54.840 0.281 0.000 0.816 191 L CB 0.732 42.937 42.059 0.242 0.000 1.236 191 L HN 0.416 nan 8.230 nan 0.000 0.419 192 P HA -0.101 nan 4.420 nan 0.000 0.269 192 P C 0.291 177.543 177.300 -0.078 0.000 1.205 192 P CA -0.158 62.824 63.100 -0.197 0.000 0.780 192 P CB 0.835 32.343 31.700 -0.319 0.000 0.858 193 M N 2.075 121.576 119.600 -0.165 0.000 2.160 193 M HA -0.137 4.343 4.480 -0.001 0.000 0.264 193 M C 1.441 177.710 176.300 -0.053 0.000 1.073 193 M CA 1.835 57.109 55.300 -0.043 0.000 1.142 193 M CB -1.063 31.532 32.600 -0.008 0.000 1.358 193 M HN 0.165 nan 8.290 nan 0.000 0.422 194 Q N -0.046 119.697 119.800 -0.096 0.000 2.452 194 Q HA 0.193 4.533 4.340 -0.001 0.000 0.214 194 Q C -0.256 175.704 176.000 -0.066 0.000 0.966 194 Q CA 0.446 56.205 55.803 -0.072 0.000 0.964 194 Q CB -1.342 27.351 28.738 -0.076 0.000 0.992 194 Q HN 0.418 nan 8.270 nan 0.000 0.517 195 M N -0.352 119.211 119.600 -0.062 0.000 2.768 195 M HA 0.565 5.045 4.480 -0.001 0.000 0.274 195 M C -0.540 175.730 176.300 -0.051 0.000 1.076 195 M CA -0.929 54.333 55.300 -0.064 0.000 0.928 195 M CB 1.801 34.358 32.600 -0.072 0.000 1.596 195 M HN 0.133 nan 8.290 nan 0.000 0.546 196 V N -0.341 119.519 119.914 -0.089 0.000 3.524 196 V HA -0.062 4.058 4.120 -0.001 0.000 0.504 196 V C -1.524 174.571 176.094 0.002 0.000 0.682 196 V CA -0.253 62.024 62.300 -0.038 0.000 2.055 196 V CB -0.731 31.115 31.823 0.038 0.000 2.484 196 V HN 1.016 nan 8.190 nan 0.000 0.508 197 K N 4.670 125.093 120.400 0.038 0.000 2.640 197 K HA 0.718 5.038 4.320 -0.001 0.000 0.245 197 K C -0.750 175.892 176.600 0.069 0.000 0.962 197 K CA -0.148 56.166 56.287 0.045 0.000 0.896 197 K CB 1.917 34.441 32.500 0.038 0.000 1.147 197 K HN 1.386 nan 8.250 nan 0.000 0.445 198 V N 5.400 125.349 119.914 0.059 0.000 2.382 198 V HA 0.066 4.185 4.120 -0.001 0.000 0.250 198 V C 0.094 176.216 176.094 0.047 0.000 1.069 198 V CA 0.236 62.571 62.300 0.058 0.000 1.130 198 V CB 0.207 32.058 31.823 0.047 0.000 1.165 198 V HN 0.618 nan 8.190 nan 0.000 0.483 199 Q N 3.359 123.190 119.800 0.052 0.000 2.271 199 Q HA 0.255 4.595 4.340 -0.001 0.000 0.258 199 Q C 1.400 177.422 176.000 0.037 0.000 0.936 199 Q CA 0.521 56.348 55.803 0.041 0.000 0.909 199 Q CB 1.897 30.660 28.738 0.042 0.000 1.253 199 Q HN 0.928 nan 8.270 nan 0.000 0.440 200 S N 4.355 120.073 115.700 0.030 0.000 2.456 200 S HA -0.386 4.084 4.470 -0.001 0.000 0.359 200 S C 1.107 175.724 174.600 0.028 0.000 1.227 200 S CA 2.541 60.757 58.200 0.026 0.000 1.598 200 S CB -0.957 62.256 63.200 0.021 0.000 1.444 200 S HN 0.897 nan 8.310 nan 0.000 0.483 201 N N 2.238 120.954 118.700 0.026 0.000 2.424 201 N HA 0.115 4.855 4.740 -0.001 0.000 0.178 201 N C 0.613 176.140 175.510 0.028 0.000 1.060 201 N CA 0.570 53.634 53.050 0.024 0.000 0.901 201 N CB -0.210 38.288 38.487 0.020 0.000 0.979 201 N HN 0.799 nan 8.380 nan 0.000 0.451 202 R N -0.708 119.813 120.500 0.036 0.000 2.855 202 R HA 0.655 4.995 4.340 -0.001 0.000 0.266 202 R C -1.702 174.635 176.300 0.062 0.000 1.034 202 R CA -0.755 55.370 56.100 0.041 0.000 0.944 202 R CB 1.940 32.265 30.300 0.041 0.000 1.219 202 R HN -0.104 nan 8.270 nan 0.000 0.474 203 V N 0.726 120.689 119.914 0.080 0.000 3.040 203 V HA 0.562 4.682 4.120 -0.001 0.000 0.312 203 V C -1.419 174.816 176.094 0.234 0.000 1.115 203 V CA -0.820 61.560 62.300 0.134 0.000 0.998 203 V CB 1.937 33.837 31.823 0.128 0.000 1.042 203 V HN 0.806 nan 8.190 nan 0.000 0.433 204 H N 0.647 119.769 119.070 0.086 0.000 3.154 204 H HA 0.345 4.901 4.556 -0.001 0.000 0.330 204 H C -0.757 174.637 175.328 0.110 0.000 1.033 204 H CA -0.458 55.657 56.048 0.111 0.000 1.393 204 H CB 1.910 31.747 29.762 0.125 0.000 1.951 204 H HN 0.550 nan 8.280 nan 0.000 0.466 205 V N 5.035 124.375 119.914 -0.957 0.000 2.135 205 V HA 0.155 4.275 4.120 -0.001 0.000 0.287 205 V C 0.813 176.027 176.094 -1.466 0.000 1.607 205 V CA 0.224 61.929 62.300 -0.992 0.000 1.585 205 V CB -0.794 30.808 31.823 -0.368 0.000 1.470 205 V HN 0.771 nan 8.190 nan 0.000 0.513 206 N N 3.207 121.504 118.700 -0.672 0.000 2.069 206 N HA -0.304 4.436 4.740 -0.001 0.000 0.196 206 N C 2.080 177.560 175.510 -0.049 0.000 1.024 206 N CA 1.975 55.008 53.050 -0.030 0.000 0.869 206 N CB -0.124 38.409 38.487 0.076 0.000 1.035 206 N HN 0.786 nan 8.380 nan 0.000 0.434 207 A N 1.343 124.092 122.820 -0.118 0.000 1.920 207 A HA -0.219 4.101 4.320 -0.001 0.000 0.229 207 A C 1.281 178.840 177.584 -0.043 0.000 1.516 207 A CA 1.554 53.547 52.037 -0.073 0.000 0.714 207 A CB -0.830 18.116 19.000 -0.091 0.000 0.845 207 A HN 0.297 nan 8.150 nan 0.000 0.493 208 L N 1.006 122.177 121.223 -0.086 0.000 2.449 208 L HA 0.373 4.713 4.340 -0.001 0.000 0.255 208 L C 0.815 177.703 176.870 0.031 0.000 1.167 208 L CA 0.004 54.786 54.840 -0.098 0.000 1.090 208 L CB -0.884 40.951 42.059 -0.373 0.000 1.385 208 L HN 0.484 nan 8.230 nan 0.000 0.411 209 S N 1.305 117.068 115.700 0.105 0.000 2.806 209 S HA -0.154 4.315 4.470 -0.001 0.000 0.334 209 S C 1.629 176.374 174.600 0.243 0.000 1.226 209 S CA 0.830 59.130 58.200 0.167 0.000 1.017 209 S CB 0.347 63.616 63.200 0.116 0.000 0.712 209 S HN 0.897 nan 8.310 nan 0.000 0.491 210 S N 3.440 119.330 115.700 0.318 0.000 2.365 210 S HA -0.216 4.254 4.470 -0.001 0.000 0.221 210 S C 0.993 175.790 174.600 0.328 0.000 1.037 210 S CA 1.739 60.215 58.200 0.459 0.000 1.060 210 S CB -1.394 61.902 63.200 0.160 0.000 0.974 210 S HN 0.879 nan 8.310 nan 0.000 0.427 211 D N 1.338 121.849 120.400 0.185 0.000 2.407 211 D HA 0.034 4.673 4.640 -0.001 0.000 0.220 211 D C 0.587 176.971 176.300 0.140 0.000 1.008 211 D CA 0.874 54.952 54.000 0.129 0.000 1.042 211 D CB -0.323 40.530 40.800 0.088 0.000 0.838 211 D HN 0.412 nan 8.370 nan 0.000 0.498 212 L N -3.849 117.496 121.223 0.202 0.000 2.846 212 L HA 0.218 4.558 4.340 -0.001 0.000 0.165 212 L C 0.483 177.545 176.870 0.320 0.000 1.472 212 L CA -0.358 54.608 54.840 0.209 0.000 0.982 212 L CB 0.086 42.250 42.059 0.175 0.000 1.830 212 L HN -0.072 nan 8.230 nan 0.000 0.515 213 F N -0.580 119.447 119.950 0.129 0.000 2.546 213 F HA -0.438 4.089 4.527 -0.000 0.000 0.676 213 F C 1.774 177.548 175.800 -0.042 0.000 0.489 213 F CA 1.677 59.722 58.000 0.075 0.000 0.816 213 F CB -1.574 37.463 39.000 0.061 0.000 1.671 213 F HN 0.250 nan 8.300 nan 0.000 0.264 214 A N 0.388 123.327 122.820 0.198 0.000 1.915 214 A HA -0.138 4.181 4.320 -0.001 0.000 0.220 214 A C 2.518 180.053 177.584 -0.081 0.000 1.198 214 A CA 3.336 55.413 52.037 0.067 0.000 0.647 214 A CB -1.663 17.382 19.000 0.075 0.000 0.825 214 A HN 1.239 nan 8.150 nan 0.000 0.456 215 G N 0.206 108.942 108.800 -0.105 0.000 2.663 215 G HA2 -0.264 3.696 3.960 -0.001 0.000 0.222 215 G HA3 -0.264 3.696 3.960 -0.001 0.000 0.222 215 G C 0.793 175.164 174.900 -0.881 0.000 1.146 215 G CA 1.078 45.938 45.100 -0.401 0.000 0.764 215 G HN 0.598 nan 8.290 nan 0.000 0.608 216 I N 3.287 123.282 120.570 -0.958 0.000 3.417 216 I HA -0.057 4.113 4.170 -0.001 0.000 0.317 216 I C -1.589 174.333 176.117 -0.324 0.000 1.257 216 I CA -0.600 60.358 61.300 -0.569 0.000 1.379 216 I CB -0.038 37.843 38.000 -0.198 0.000 1.419 216 I HN 0.071 nan 8.210 nan 0.000 0.507 217 P HA -0.021 nan 4.420 nan 0.000 0.270 217 P C -0.056 177.161 177.300 -0.138 0.000 1.216 217 P CA 0.215 63.205 63.100 -0.183 0.000 0.788 217 P CB 0.399 31.983 31.700 -0.192 0.000 0.883 218 T N 0.887 115.376 114.554 -0.108 0.000 2.912 218 T HA 0.481 4.830 4.350 -0.001 0.000 0.280 218 T C 0.807 175.453 174.700 -0.090 0.000 0.989 218 T CA -0.513 61.540 62.100 -0.078 0.000 0.995 218 T CB 0.286 69.122 68.868 -0.053 0.000 1.077 218 T HN 0.182 nan 8.240 nan 0.000 0.531 219 I N -0.040 120.488 120.570 -0.069 0.000 3.640 219 I HA 0.447 4.617 4.170 -0.001 0.000 0.288 219 I C 1.366 177.458 176.117 -0.042 0.000 1.248 219 I CA -0.953 60.303 61.300 -0.073 0.000 0.911 219 I CB 0.533 38.496 38.000 -0.063 0.000 1.533 219 I HN 0.506 nan 8.210 nan 0.000 0.686 220 K N 0.490 120.873 120.400 -0.029 0.000 2.118 220 K HA 0.063 4.382 4.320 -0.001 0.000 0.214 220 K C 0.791 177.394 176.600 0.005 0.000 1.023 220 K CA 0.595 56.873 56.287 -0.016 0.000 0.948 220 K CB -0.013 32.476 32.500 -0.019 0.000 0.851 220 K HN 0.660 nan 8.250 nan 0.000 0.455 221 S N 1.210 116.925 115.700 0.024 0.000 2.525 221 S HA 0.346 4.816 4.470 -0.001 0.000 0.290 221 S C -2.639 172.009 174.600 0.081 0.000 1.152 221 S CA -1.614 56.606 58.200 0.033 0.000 1.072 221 S CB 1.306 64.521 63.200 0.025 0.000 1.027 221 S HN -0.074 nan 8.310 nan 0.000 0.500 222 P HA 0.307 nan 4.420 nan 0.000 0.225 222 P C -0.062 177.230 177.300 -0.013 0.000 1.768 222 P CA 0.065 63.209 63.100 0.073 0.000 0.943 222 P CB 0.329 32.036 31.700 0.013 0.000 1.936 223 T N -1.762 112.853 114.554 0.101 0.000 3.333 223 T HA 0.101 4.451 4.350 -0.001 0.000 0.289 223 T C -0.435 174.477 174.700 0.354 0.000 0.866 223 T CA 0.060 62.117 62.100 -0.071 0.000 0.872 223 T CB 0.244 69.056 68.868 -0.092 0.000 1.227 223 T HN 0.113 nan 8.240 nan 0.000 0.676 224 E N 1.437 121.981 120.200 0.572 0.000 2.291 224 E HA 0.485 4.835 4.350 -0.001 0.000 0.276 224 E C -1.157 175.474 176.600 0.052 0.000 0.896 224 E CA -0.607 55.978 56.400 0.308 0.000 0.774 224 E CB 2.207 31.987 29.700 0.133 0.000 1.227 224 E HN 0.210 nan 8.360 nan 0.000 0.413 225 V N 1.680 121.499 119.914 -0.158 0.000 2.318 225 V HA 0.461 4.581 4.120 -0.001 0.000 0.271 225 V C 0.229 176.262 176.094 -0.101 0.000 1.030 225 V CA -0.542 61.602 62.300 -0.261 0.000 0.844 225 V CB 0.919 32.426 31.823 -0.527 0.000 1.015 225 V HN 0.603 nan 8.190 nan 0.000 0.460 226 T N 4.149 118.662 114.554 -0.068 0.000 2.828 226 T HA 0.434 4.784 4.350 -0.001 0.000 0.290 226 T C 1.254 175.933 174.700 -0.034 0.000 1.019 226 T CA -0.141 61.938 62.100 -0.035 0.000 1.031 226 T CB 0.693 69.543 68.868 -0.029 0.000 1.001 226 T HN 0.660 nan 8.240 nan 0.000 0.531 227 L N 2.647 123.861 121.223 -0.015 0.000 1.956 227 L HA -0.089 4.251 4.340 -0.001 0.000 0.216 227 L C 2.731 179.595 176.870 -0.010 0.000 1.073 227 L CA 1.432 56.270 54.840 -0.003 0.000 0.762 227 L CB -0.696 41.365 42.059 0.004 0.000 0.889 227 L HN 0.616 nan 8.230 nan 0.000 0.433 228 L N -0.486 120.723 121.223 -0.023 0.000 2.263 228 L HA -0.252 4.088 4.340 -0.001 0.000 0.216 228 L C 2.428 179.238 176.870 -0.101 0.000 1.111 228 L CA 1.051 55.859 54.840 -0.054 0.000 0.773 228 L CB -0.092 41.931 42.059 -0.060 0.000 0.906 228 L HN 0.305 nan 8.230 nan 0.000 0.439 229 E N -0.394 119.755 120.200 -0.085 0.000 2.004 229 E HA -0.203 4.146 4.350 -0.001 0.000 0.192 229 E C 1.981 178.538 176.600 -0.072 0.000 0.987 229 E CA 1.344 57.678 56.400 -0.110 0.000 0.822 229 E CB -0.037 29.591 29.700 -0.120 0.000 0.779 229 E HN 0.392 nan 8.360 nan 0.000 0.458 230 E N 0.599 120.781 120.200 -0.029 0.000 2.113 230 E HA -0.293 4.056 4.350 -0.001 0.000 0.210 230 E C 1.856 178.498 176.600 0.071 0.000 1.040 230 E CA 1.816 58.263 56.400 0.079 0.000 0.847 230 E CB -0.343 29.426 29.700 0.116 0.000 0.755 230 E HN 0.302 nan 8.360 nan 0.000 0.459 231 D N 0.228 120.652 120.400 0.040 0.000 2.117 231 D HA -0.079 4.561 4.640 -0.001 0.000 0.198 231 D C 1.885 178.247 176.300 0.103 0.000 0.982 231 D CA 1.025 55.070 54.000 0.075 0.000 0.828 231 D CB -0.051 40.799 40.800 0.084 0.000 0.967 231 D HN 0.019 nan 8.370 nan 0.000 0.464 232 K N -0.017 120.371 120.400 -0.021 0.000 2.097 232 K HA -0.075 4.244 4.320 -0.001 0.000 0.205 232 K C 1.779 178.375 176.600 -0.007 0.000 1.050 232 K CA 0.628 56.817 56.287 -0.163 0.000 0.938 232 K CB 0.118 32.347 32.500 -0.452 0.000 0.718 232 K HN 0.045 nan 8.250 nan 0.000 0.442 233 I N 0.819 121.387 120.570 -0.004 0.000 2.142 233 I HA -0.319 3.851 4.170 -0.001 0.000 0.240 233 I C 2.422 178.609 176.117 0.118 0.000 1.078 233 I CA 1.178 62.500 61.300 0.036 0.000 1.343 233 I CB -1.618 36.418 38.000 0.059 0.000 1.046 233 I HN 0.240 nan 8.210 nan 0.000 0.405 234 C N 1.245 120.614 119.300 0.115 0.000 2.425 234 C HA -0.042 4.418 4.460 -0.001 0.000 0.277 234 C C 3.007 178.065 174.990 0.113 0.000 1.280 234 C CA 0.911 59.982 59.018 0.090 0.000 1.744 234 C CB -1.609 26.158 27.740 0.044 0.000 1.989 234 C HN 0.678 nan 8.230 nan 0.000 0.491 235 G N -1.367 107.538 108.800 0.174 0.000 2.616 235 G HA2 -0.247 3.713 3.960 -0.001 0.000 0.215 235 G HA3 -0.247 3.713 3.960 -0.001 0.000 0.215 235 G C 1.230 176.249 174.900 0.199 0.000 1.284 235 G CA 1.041 46.255 45.100 0.190 0.000 0.823 235 G HN 0.476 nan 8.290 nan 0.000 0.569 236 Y N 1.639 122.022 120.300 0.140 0.000 2.130 236 Y HA -0.411 4.139 4.550 -0.000 0.000 0.245 236 Y C 2.995 178.921 175.900 0.043 0.000 1.287 236 Y CA 3.285 61.444 58.100 0.097 0.000 1.047 236 Y CB -0.905 37.592 38.460 0.061 0.000 0.849 236 Y HN 0.110 nan 8.280 nan 0.000 0.517 237 V N -0.612 119.506 119.914 0.341 0.000 2.231 237 V HA -0.378 3.742 4.120 -0.001 0.000 0.250 237 V C 2.533 178.661 176.094 0.057 0.000 1.058 237 V CA 2.544 64.941 62.300 0.162 0.000 1.022 237 V CB -2.267 29.605 31.823 0.082 0.000 0.640 237 V HN 0.612 nan 8.190 nan 0.000 0.445 238 A N 1.331 124.182 122.820 0.052 0.000 1.835 238 A HA -0.002 4.318 4.320 -0.001 0.000 0.215 238 A C 2.583 180.176 177.584 0.014 0.000 1.199 238 A CA 2.389 54.436 52.037 0.016 0.000 0.615 238 A CB -1.768 17.238 19.000 0.010 0.000 0.838 238 A HN 0.817 nan 8.150 nan 0.000 0.444 239 G N -0.507 108.320 108.800 0.045 0.000 2.745 239 G HA2 -0.282 3.678 3.960 -0.001 0.000 0.225 239 G HA3 -0.282 3.678 3.960 -0.001 0.000 0.225 239 G C 1.611 176.568 174.900 0.096 0.000 1.108 239 G CA 1.727 46.900 45.100 0.122 0.000 0.749 239 G HN 1.001 nan 8.290 nan 0.000 0.625 240 G N 0.902 109.709 108.800 0.013 0.000 2.574 240 G HA2 -0.278 3.682 3.960 -0.001 0.000 0.220 240 G HA3 -0.278 3.682 3.960 -0.001 0.000 0.220 240 G C 1.721 176.625 174.900 0.006 0.000 1.173 240 G CA 1.223 46.325 45.100 0.004 0.000 0.772 240 G HN 0.475 nan 8.290 nan 0.000 0.585 241 L N -0.467 120.744 121.223 -0.019 0.000 1.952 241 L HA -0.221 4.119 4.340 -0.001 0.000 0.231 241 L C 3.046 179.871 176.870 -0.074 0.000 1.088 241 L CA 2.108 56.923 54.840 -0.043 0.000 0.802 241 L CB -0.453 41.575 42.059 -0.051 0.000 0.903 241 L HN 0.170 nan 8.230 nan 0.000 0.439 242 M N -0.910 118.606 119.600 -0.139 0.000 2.352 242 M HA -0.266 4.214 4.480 -0.001 0.000 0.260 242 M C 0.963 177.137 176.300 -0.210 0.000 1.068 242 M CA 2.055 57.168 55.300 -0.312 0.000 1.082 242 M CB -0.750 31.475 32.600 -0.625 0.000 1.262 242 M HN 0.204 nan 8.290 nan 0.000 0.444 243 Y N -0.727 119.540 120.300 -0.055 0.000 2.783 243 Y HA 0.580 5.130 4.550 -0.001 0.000 0.382 243 Y C -0.078 175.791 175.900 -0.051 0.000 1.076 243 Y CA -0.668 57.399 58.100 -0.055 0.000 1.530 243 Y CB -0.246 38.173 38.460 -0.068 0.000 1.546 243 Y HN 0.189 nan 8.280 nan 0.000 0.537 244 A N 0.163 123.038 122.820 0.092 0.000 2.499 244 A HA 0.741 5.060 4.320 -0.001 0.000 0.280 244 A C 0.967 178.577 177.584 0.044 0.000 1.135 244 A CA -0.180 51.892 52.037 0.058 0.000 0.744 244 A CB 0.540 19.566 19.000 0.042 0.000 1.213 244 A HN 0.555 nan 8.150 nan 0.000 0.434 245 A N 4.266 127.113 122.820 0.045 0.000 1.882 245 A HA -0.104 4.216 4.320 -0.001 0.000 0.220 245 A C 0.214 177.817 177.584 0.031 0.000 1.253 245 A CA 2.671 54.730 52.037 0.037 0.000 0.664 245 A CB -1.978 17.044 19.000 0.036 0.000 0.838 245 A HN 0.619 nan 8.150 nan 0.000 0.460 246 P HA -0.234 nan 4.420 nan 0.000 0.207 246 P C 1.389 178.705 177.300 0.026 0.000 0.954 246 P CA 1.611 64.731 63.100 0.033 0.000 0.990 246 P CB -0.277 31.448 31.700 0.042 0.000 0.721 247 K N -0.196 120.220 120.400 0.027 0.000 2.220 247 K HA -0.284 4.036 4.320 -0.001 0.000 0.229 247 K C 0.645 177.250 176.600 0.009 0.000 0.800 247 K CA 2.656 58.954 56.287 0.018 0.000 0.965 247 K CB -0.861 31.646 32.500 0.012 0.000 0.560 247 K HN 0.303 nan 8.250 nan 0.000 0.785 248 R N 0.000 120.501 120.500 0.002 0.000 2.786 248 R HA 0.000 4.340 4.340 -0.001 0.000 0.208 248 R CA 0.000 56.097 56.100 -0.006 0.000 0.921 248 R CB 0.000 30.300 30.300 0.001 0.000 0.687 248 R HN 0.000 nan 8.270 nan 0.000 0.535