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 2hj6_1_H DATA FIRST_RESID 11 DATA SEQUENCE DLASLAIYSF WIFLAGLIYY LQTENMREGY PLENEDGTPA ANQGPFPLPK DATA SEQUENCE PKTFILPHGR GTLTVPGPES EDRPIALART AVSEGFPHAP TGDPMKDGVG DATA SEQUENCE PASWVARRDL PELDGHGHNK IKPMKAAAGF HVSAGKNPIG LPVRGCDLEI DATA SEQUENCE AGKVVDIWVD IPEQMARFLE VELKDGSTRL LPMQMVKVQS NRVHVNALSS DATA SEQUENCE DLFAGIPTIK SPTEVTLLEE DKICGYVAGG LMYAAPKRKS V 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 11 D HA 0.000 nan 4.640 nan 0.000 0.175 11 D C 0.000 176.312 176.300 0.019 0.000 2.045 11 D CA 0.000 54.005 54.000 0.008 0.000 0.868 11 D CB 0.000 40.805 40.800 0.008 0.000 0.688 12 L N 3.704 124.939 121.223 0.020 0.000 2.127 12 L HA 0.100 4.440 4.340 -0.000 0.000 0.211 12 L C 2.212 179.105 176.870 0.038 0.000 1.089 12 L CA 2.567 57.424 54.840 0.028 0.000 0.757 12 L CB -0.432 41.638 42.059 0.019 0.000 0.899 12 L HN 0.673 nan 8.230 nan 0.000 0.434 13 A N -1.750 121.090 122.820 0.034 0.000 1.877 13 A HA -0.196 4.124 4.320 -0.000 0.000 0.216 13 A C 2.406 180.033 177.584 0.072 0.000 1.186 13 A CA 1.984 54.046 52.037 0.042 0.000 0.620 13 A CB -0.882 18.137 19.000 0.032 0.000 0.822 13 A HN 0.470 nan 8.150 nan 0.000 0.443 14 S N -0.473 115.268 115.700 0.068 0.000 2.382 14 S HA -0.146 4.324 4.470 -0.000 0.000 0.228 14 S C 1.843 176.525 174.600 0.135 0.000 1.027 14 S CA 1.438 59.692 58.200 0.090 0.000 0.991 14 S CB -0.424 62.798 63.200 0.036 0.000 0.823 14 S HN 0.474 nan 8.310 nan 0.000 0.469 15 L N 1.885 123.174 121.223 0.110 0.000 2.046 15 L HA 0.006 4.345 4.340 -0.000 0.000 0.208 15 L C 2.335 179.327 176.870 0.204 0.000 1.077 15 L CA 1.802 56.740 54.840 0.162 0.000 0.747 15 L CB -1.105 41.015 42.059 0.102 0.000 0.896 15 L HN 0.238 nan 8.230 nan 0.000 0.432 16 A N -0.504 122.399 122.820 0.139 0.000 1.858 16 A HA -0.220 4.100 4.320 -0.000 0.000 0.216 16 A C 2.276 179.961 177.584 0.168 0.000 1.190 16 A CA 2.058 54.163 52.037 0.115 0.000 0.617 16 A CB -0.979 18.056 19.000 0.058 0.000 0.827 16 A HN 0.445 nan 8.150 nan 0.000 0.443 17 I N -1.710 118.976 120.570 0.192 0.000 2.252 17 I HA -0.177 3.993 4.170 -0.000 0.000 0.245 17 I C 2.225 178.598 176.117 0.428 0.000 1.102 17 I CA 1.534 62.983 61.300 0.249 0.000 1.385 17 I CB -0.580 37.570 38.000 0.251 0.000 1.064 17 I HN 0.512 nan 8.210 nan 0.000 0.414 18 Y N 0.732 121.197 120.300 0.274 0.000 2.163 18 Y HA -0.231 4.319 4.550 -0.000 0.000 0.288 18 Y C 2.590 178.649 175.900 0.265 0.000 1.136 18 Y CA 2.003 60.279 58.100 0.294 0.000 1.147 18 Y CB -0.718 37.846 38.460 0.173 0.000 0.987 18 Y HN 0.167 nan 8.280 nan 0.000 0.509 19 S N 0.758 116.538 115.700 0.133 0.000 2.380 19 S HA -0.286 4.184 4.470 -0.000 0.000 0.229 19 S C 1.762 176.395 174.600 0.054 0.000 1.043 19 S CA 1.795 60.009 58.200 0.022 0.000 1.038 19 S CB -1.091 62.163 63.200 0.091 0.000 0.872 19 S HN 0.637 nan 8.310 nan 0.000 0.456 20 F N 0.831 120.782 119.950 0.003 0.000 2.102 20 F HA -0.106 4.421 4.527 -0.000 0.000 0.298 20 F C 1.893 177.687 175.800 -0.011 0.000 1.105 20 F CA 1.246 59.224 58.000 -0.038 0.000 1.239 20 F CB -0.532 38.358 39.000 -0.184 0.000 0.991 20 F HN 0.196 nan 8.300 nan 0.000 0.474 21 W N 0.584 121.935 121.300 0.085 0.000 2.338 21 W HA -0.170 4.490 4.660 -0.000 0.000 0.304 21 W C 2.362 178.783 176.519 -0.163 0.000 1.212 21 W CA 1.351 58.676 57.345 -0.034 0.000 1.264 21 W CB -0.628 28.863 29.460 0.051 0.000 1.142 21 W HN 0.030 nan 8.180 nan 0.000 0.512 22 I N -0.646 119.940 120.570 0.027 0.000 2.091 22 I HA -0.384 3.786 4.170 -0.000 0.000 0.239 22 I C 2.344 178.420 176.117 -0.068 0.000 1.061 22 I CA 1.839 63.096 61.300 -0.072 0.000 1.317 22 I CB -0.825 37.068 38.000 -0.177 0.000 1.031 22 I HN -0.026 nan 8.210 nan 0.000 0.401 23 F N 0.952 120.751 119.950 -0.252 0.000 2.095 23 F HA -0.265 4.262 4.527 -0.000 0.000 0.298 23 F C 2.164 177.780 175.800 -0.307 0.000 1.104 23 F CA 1.593 59.428 58.000 -0.275 0.000 1.232 23 F CB -0.388 38.419 39.000 -0.322 0.000 0.987 23 F HN -0.031 nan 8.300 nan 0.000 0.475 24 L N 1.093 121.963 121.223 -0.587 0.000 2.042 24 L HA -0.066 4.274 4.340 -0.000 0.000 0.210 24 L C 2.554 179.258 176.870 -0.278 0.000 1.076 24 L CA 2.031 56.528 54.840 -0.571 0.000 0.749 24 L CB -1.548 40.210 42.059 -0.501 0.000 0.893 24 L HN 0.239 nan 8.230 nan 0.000 0.432 25 A N -0.397 122.354 122.820 -0.115 0.000 1.869 25 A HA -0.216 4.104 4.320 -0.000 0.000 0.218 25 A C 2.385 179.936 177.584 -0.054 0.000 1.203 25 A CA 2.123 54.143 52.037 -0.029 0.000 0.638 25 A CB -1.759 17.240 19.000 -0.002 0.000 0.831 25 A HN 0.537 nan 8.150 nan 0.000 0.450 26 G N -0.684 108.034 108.800 -0.137 0.000 2.442 26 G HA2 -0.149 3.811 3.960 -0.000 0.000 0.219 26 G HA3 -0.149 3.811 3.960 -0.000 0.000 0.219 26 G C 1.492 176.353 174.900 -0.064 0.000 1.141 26 G CA 1.311 46.356 45.100 -0.091 0.000 0.763 26 G HN 0.524 nan 8.290 nan 0.000 0.554 27 L N 0.761 121.787 121.223 -0.329 0.000 2.027 27 L HA 0.119 4.459 4.340 -0.000 0.000 0.206 27 L C 2.701 179.551 176.870 -0.034 0.000 1.074 27 L CA 1.298 55.958 54.840 -0.300 0.000 0.745 27 L CB -0.444 41.181 42.059 -0.723 0.000 0.898 27 L HN 0.246 nan 8.230 nan 0.000 0.433 28 I N -1.475 119.065 120.570 -0.049 0.000 2.208 28 I HA -0.357 3.813 4.170 -0.000 0.000 0.245 28 I C 2.416 178.576 176.117 0.073 0.000 1.097 28 I CA 1.727 63.034 61.300 0.012 0.000 1.363 28 I CB -0.551 37.477 38.000 0.047 0.000 1.051 28 I HN 0.366 nan 8.210 nan 0.000 0.413 29 Y N 1.308 121.652 120.300 0.074 0.000 2.030 29 Y HA -0.428 4.122 4.550 0.000 0.000 0.274 29 Y C 2.739 178.677 175.900 0.063 0.000 1.153 29 Y CA 2.277 60.486 58.100 0.181 0.000 1.115 29 Y CB -1.039 37.517 38.460 0.161 0.000 0.969 29 Y HN 0.223 nan 8.280 nan 0.000 0.488 30 Y N 0.301 120.639 120.300 0.064 0.000 2.040 30 Y HA -0.369 4.181 4.550 -0.000 0.000 0.275 30 Y C 2.249 178.055 175.900 -0.157 0.000 1.171 30 Y CA 2.313 60.379 58.100 -0.057 0.000 1.123 30 Y CB -0.996 37.454 38.460 -0.016 0.000 0.963 30 Y HN 0.256 nan 8.280 nan 0.000 0.493 31 L N -0.116 120.898 121.223 -0.348 0.000 2.013 31 L HA -0.289 4.051 4.340 -0.000 0.000 0.212 31 L C 2.701 179.298 176.870 -0.455 0.000 1.073 31 L CA 1.978 56.559 54.840 -0.431 0.000 0.753 31 L CB -0.682 41.267 42.059 -0.184 0.000 0.890 31 L HN 0.316 nan 8.230 nan 0.000 0.432 32 Q N -0.086 119.431 119.800 -0.470 0.000 2.079 32 Q HA -0.176 4.164 4.340 -0.000 0.000 0.200 32 Q C 2.155 177.764 176.000 -0.652 0.000 0.974 32 Q CA 2.577 57.995 55.803 -0.640 0.000 0.840 32 Q CB -0.507 27.582 28.738 -1.081 0.000 0.898 32 Q HN 0.603 nan 8.270 nan 0.000 0.430 33 T N -1.556 112.626 114.554 -0.619 0.000 2.833 33 T HA -0.093 4.257 4.350 -0.000 0.000 0.269 33 T C 1.485 175.933 174.700 -0.421 0.000 1.054 33 T CA 1.202 63.007 62.100 -0.492 0.000 1.135 33 T CB -0.265 68.350 68.868 -0.423 0.000 0.869 33 T HN 0.199 nan 8.240 nan 0.000 0.466 34 E N 1.587 121.505 120.200 -0.470 0.000 2.204 34 E HA -0.002 4.348 4.350 -0.000 0.000 0.194 34 E C 1.645 178.066 176.600 -0.298 0.000 0.989 34 E CA 0.505 56.668 56.400 -0.395 0.000 0.824 34 E CB -0.287 29.086 29.700 -0.546 0.000 0.756 34 E HN 0.582 nan 8.360 nan 0.000 0.477 35 N N -0.136 118.362 118.700 -0.336 0.000 2.322 35 N HA 0.089 4.829 4.740 -0.000 0.000 0.194 35 N C 0.830 176.150 175.510 -0.317 0.000 1.126 35 N CA 0.137 53.028 53.050 -0.266 0.000 0.845 35 N CB 0.277 38.614 38.487 -0.250 0.000 0.976 35 N HN 0.195 nan 8.380 nan 0.000 0.475 36 M N -0.669 118.667 119.600 -0.439 0.000 2.404 36 M HA 0.197 4.677 4.480 -0.000 0.000 0.271 36 M C 1.407 177.530 176.300 -0.295 0.000 1.128 36 M CA -0.039 54.859 55.300 -0.670 0.000 0.982 36 M CB 0.511 32.537 32.600 -0.956 0.000 1.445 36 M HN -0.131 nan 8.290 nan 0.000 0.495 37 R N 0.977 121.377 120.500 -0.167 0.000 2.237 37 R HA 0.021 4.361 4.340 -0.000 0.000 0.219 37 R C -0.063 176.247 176.300 0.016 0.000 1.080 37 R CA 0.867 56.933 56.100 -0.056 0.000 0.995 37 R CB 0.303 30.589 30.300 -0.022 0.000 0.875 37 R HN 0.390 nan 8.270 nan 0.000 0.462 38 E N -1.525 118.700 120.200 0.042 0.000 2.340 38 E HA 0.254 4.604 4.350 -0.000 0.000 0.273 38 E C -0.156 176.555 176.600 0.186 0.000 0.891 38 E CA -0.179 56.275 56.400 0.089 0.000 0.757 38 E CB 1.990 31.723 29.700 0.056 0.000 1.231 38 E HN 0.149 nan 8.360 nan 0.000 0.439 39 G N 1.389 110.268 108.800 0.131 0.000 2.168 39 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.257 39 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.257 39 G C -0.587 174.334 174.900 0.035 0.000 0.997 39 G CA 0.677 45.823 45.100 0.077 0.000 0.708 39 G HN 0.354 nan 8.290 nan 0.000 0.520 40 Y N -0.113 120.173 120.300 -0.024 0.000 2.536 40 Y HA 0.605 5.155 4.550 -0.000 0.000 0.347 40 Y C -1.984 173.908 175.900 -0.014 0.000 1.000 40 Y CA -2.543 55.545 58.100 -0.020 0.000 1.051 40 Y CB 1.906 40.351 38.460 -0.024 0.000 1.259 40 Y HN -0.023 nan 8.280 nan 0.000 0.468 41 P HA 0.216 nan 4.420 nan 0.000 0.274 41 P C -0.654 176.602 177.300 -0.073 0.000 1.237 41 P CA -0.429 62.730 63.100 0.098 0.000 0.793 41 P CB 0.792 32.531 31.700 0.066 0.000 0.977 42 L N 1.055 122.183 121.223 -0.158 0.000 2.456 42 L HA 0.132 4.472 4.340 -0.000 0.000 0.272 42 L C 1.033 177.834 176.870 -0.114 0.000 1.189 42 L CA 0.482 55.186 54.840 -0.225 0.000 0.846 42 L CB -0.230 41.700 42.059 -0.215 0.000 1.111 42 L HN 0.363 nan 8.230 nan 0.000 0.475 43 E N 2.030 122.160 120.200 -0.117 0.000 2.207 43 E HA 0.311 4.661 4.350 -0.000 0.000 0.270 43 E C -0.790 175.770 176.600 -0.066 0.000 0.927 43 E CA -0.925 55.428 56.400 -0.078 0.000 0.799 43 E CB 1.627 31.278 29.700 -0.081 0.000 1.172 43 E HN 0.514 nan 8.360 nan 0.000 0.404 44 N N 1.237 119.912 118.700 -0.043 0.000 2.317 44 N HA -0.012 4.728 4.740 -0.000 0.000 0.245 44 N C 0.693 176.181 175.510 -0.038 0.000 1.294 44 N CA 0.121 53.153 53.050 -0.029 0.000 0.924 44 N CB 0.508 38.988 38.487 -0.011 0.000 1.186 44 N HN 0.528 nan 8.380 nan 0.000 0.495 45 E N -0.060 120.130 120.200 -0.017 0.000 2.265 45 E HA -0.199 4.151 4.350 -0.000 0.000 0.196 45 E C 0.497 177.068 176.600 -0.049 0.000 0.996 45 E CA 1.137 57.514 56.400 -0.038 0.000 0.832 45 E CB -0.097 29.639 29.700 0.059 0.000 0.756 45 E HN 0.622 nan 8.360 nan 0.000 0.491 46 D N -1.360 119.028 120.400 -0.020 0.000 2.349 46 D HA 0.023 4.663 4.640 -0.000 0.000 0.224 46 D C 1.293 177.572 176.300 -0.034 0.000 1.029 46 D CA 0.712 54.700 54.000 -0.021 0.000 0.879 46 D CB 0.403 41.200 40.800 -0.005 0.000 0.906 46 D HN 0.152 nan 8.370 nan 0.000 0.528 47 G N -0.074 108.699 108.800 -0.045 0.000 2.213 47 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.236 47 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.236 47 G C 0.596 175.474 174.900 -0.036 0.000 0.991 47 G CA 0.310 45.381 45.100 -0.049 0.000 0.629 47 G HN 0.769 nan 8.290 nan 0.000 0.517 48 T N -0.054 114.484 114.554 -0.027 0.000 2.860 48 T HA 0.549 4.899 4.350 -0.000 0.000 0.299 48 T C -2.365 172.322 174.700 -0.022 0.000 1.045 48 T CA -1.113 60.976 62.100 -0.019 0.000 1.071 48 T CB 1.488 70.349 68.868 -0.012 0.000 0.985 48 T HN 0.081 nan 8.240 nan 0.000 0.537 49 P HA 0.287 nan 4.420 nan 0.000 0.263 49 P C -0.273 177.020 177.300 -0.012 0.000 1.195 49 P CA -0.059 63.033 63.100 -0.014 0.000 0.762 49 P CB -0.025 31.673 31.700 -0.003 0.000 0.799 50 A N 3.847 126.656 122.820 -0.019 0.000 2.346 50 A HA 0.491 4.811 4.320 -0.000 0.000 0.252 50 A C 1.391 178.974 177.584 -0.002 0.000 1.089 50 A CA 0.449 52.477 52.037 -0.015 0.000 0.797 50 A CB -0.066 18.918 19.000 -0.027 0.000 1.047 50 A HN 0.537 nan 8.150 nan 0.000 0.494 51 A N 0.938 123.759 122.820 0.001 0.000 1.858 51 A HA 0.051 4.371 4.320 -0.000 0.000 0.215 51 A C 1.256 178.848 177.584 0.013 0.000 1.320 51 A CA 0.847 52.888 52.037 0.007 0.000 0.601 51 A CB -0.717 18.287 19.000 0.006 0.000 0.976 51 A HN 0.867 nan 8.150 nan 0.000 0.470 52 N N 0.814 119.522 118.700 0.013 0.000 2.429 52 N HA -0.019 4.721 4.740 -0.000 0.000 0.271 52 N C 0.426 175.954 175.510 0.030 0.000 1.272 52 N CA 0.111 53.174 53.050 0.021 0.000 0.921 52 N CB 0.807 39.306 38.487 0.019 0.000 1.128 52 N HN 0.387 nan 8.380 nan 0.000 0.481 53 Q N 2.807 122.636 119.800 0.048 0.000 2.204 53 Q HA 0.184 4.524 4.340 -0.000 0.000 0.198 53 Q C 0.848 176.923 176.000 0.125 0.000 0.946 53 Q CA 0.810 56.663 55.803 0.083 0.000 0.859 53 Q CB 0.121 28.918 28.738 0.098 0.000 0.946 53 Q HN 0.865 nan 8.270 nan 0.000 0.474 54 G N 0.790 109.650 108.800 0.099 0.000 2.357 54 G HA2 -0.055 3.905 3.960 -0.000 0.000 0.643 54 G HA3 -0.055 3.905 3.960 -0.000 0.000 0.643 54 G C -2.314 172.626 174.900 0.067 0.000 1.358 54 G CA -0.308 44.862 45.100 0.117 0.000 0.986 54 G HN -0.028 nan 8.290 nan 0.000 0.620 55 P HA 0.173 nan 4.420 nan 0.000 0.229 55 P C 0.298 177.470 177.300 -0.214 0.000 1.160 55 P CA 0.656 63.642 63.100 -0.189 0.000 0.777 55 P CB 0.047 31.526 31.700 -0.367 0.000 0.814 56 F N 3.048 123.007 119.950 0.015 0.000 2.404 56 F HA 0.374 4.901 4.527 0.000 0.000 0.345 56 F C -1.489 174.265 175.800 -0.076 0.000 1.110 56 F CA -2.691 55.266 58.000 -0.073 0.000 1.130 56 F CB 0.143 39.011 39.000 -0.219 0.000 1.129 56 F HN -0.125 nan 8.300 nan 0.000 0.500 57 P HA 0.179 nan 4.420 nan 0.000 0.274 57 P C -0.568 176.721 177.300 -0.018 0.000 1.246 57 P CA -0.435 62.696 63.100 0.051 0.000 0.795 57 P CB 1.163 32.908 31.700 0.075 0.000 1.006 58 L N 2.093 123.309 121.223 -0.011 0.000 2.426 58 L HA 0.231 4.571 4.340 -0.000 0.000 0.271 58 L C -1.493 175.346 176.870 -0.052 0.000 1.169 58 L CA -1.648 53.161 54.840 -0.051 0.000 0.836 58 L CB 0.135 42.189 42.059 -0.008 0.000 1.112 58 L HN 0.330 nan 8.230 nan 0.000 0.465 59 P HA 0.053 nan 4.420 nan 0.000 0.274 59 P C -0.809 176.472 177.300 -0.032 0.000 1.246 59 P CA -0.644 62.418 63.100 -0.063 0.000 0.795 59 P CB 0.627 32.268 31.700 -0.097 0.000 1.006 60 K N 2.174 122.566 120.400 -0.013 0.000 2.524 60 K HA 0.051 4.371 4.320 -0.000 0.000 0.279 60 K C -1.853 174.729 176.600 -0.029 0.000 0.993 60 K CA -0.907 55.373 56.287 -0.011 0.000 1.030 60 K CB -0.338 32.163 32.500 0.002 0.000 0.891 60 K HN 0.346 nan 8.250 nan 0.000 0.488 61 P HA 0.069 nan 4.420 nan 0.000 0.274 61 P C -1.370 175.884 177.300 -0.077 0.000 1.231 61 P CA -0.095 62.978 63.100 -0.044 0.000 0.790 61 P CB 0.726 32.410 31.700 -0.028 0.000 0.951 62 K N -0.060 120.265 120.400 -0.124 0.000 2.328 62 K HA 0.648 4.968 4.320 -0.000 0.000 0.246 62 K C -1.116 175.318 176.600 -0.275 0.000 0.955 62 K CA -0.691 55.463 56.287 -0.222 0.000 0.817 62 K CB 1.349 33.656 32.500 -0.322 0.000 1.208 62 K HN 0.209 nan 8.250 nan 0.000 0.432 63 T N 2.594 116.971 114.554 -0.294 0.000 2.786 63 T HA 0.406 4.756 4.350 -0.000 0.000 0.283 63 T C -1.005 173.524 174.700 -0.286 0.000 0.992 63 T CA -0.502 61.467 62.100 -0.219 0.000 0.954 63 T CB 0.071 68.888 68.868 -0.084 0.000 0.934 63 T HN 0.338 nan 8.240 nan 0.000 0.440 64 F N 2.776 122.725 119.950 -0.002 0.000 2.396 64 F HA 0.462 4.989 4.527 0.000 0.000 0.343 64 F C 0.810 176.606 175.800 -0.006 0.000 1.104 64 F CA -1.263 56.735 58.000 -0.004 0.000 1.161 64 F CB 0.565 39.564 39.000 -0.002 0.000 1.146 64 F HN 0.366 nan 8.300 nan 0.000 0.522 65 I N 5.208 125.876 120.570 0.163 0.000 2.291 65 I HA 0.187 4.357 4.170 -0.000 0.000 0.290 65 I C -0.245 175.916 176.117 0.073 0.000 1.050 65 I CA -0.392 60.959 61.300 0.085 0.000 1.245 65 I CB 0.278 38.298 38.000 0.034 0.000 1.405 65 I HN 0.314 nan 8.210 nan 0.000 0.478 66 L N 7.395 128.654 121.223 0.060 0.000 2.439 66 L HA 0.290 4.630 4.340 -0.000 0.000 0.269 66 L C -1.935 174.922 176.870 -0.021 0.000 1.179 66 L CA -1.414 53.442 54.840 0.027 0.000 0.828 66 L CB -0.033 42.047 42.059 0.035 0.000 1.106 66 L HN 0.271 nan 8.230 nan 0.000 0.467 67 P HA 0.125 nan 4.420 nan 0.000 0.277 67 P C -0.373 176.829 177.300 -0.163 0.000 1.276 67 P CA -0.220 62.722 63.100 -0.263 0.000 0.788 67 P CB 0.244 31.612 31.700 -0.553 0.000 1.114 68 H N -1.031 118.031 119.070 -0.014 0.000 2.820 68 H HA -0.184 4.372 4.556 0.000 0.000 0.295 68 H C 1.138 176.463 175.328 -0.005 0.000 1.187 68 H CA 1.169 57.207 56.048 -0.016 0.000 1.144 68 H CB -2.160 27.591 29.762 -0.018 0.000 1.354 68 H HN 0.896 nan 8.280 nan 0.000 0.395 69 G N 0.264 109.091 108.800 0.044 0.000 2.168 69 G HA2 -0.401 3.559 3.960 -0.000 0.000 0.257 69 G HA3 -0.401 3.559 3.960 -0.000 0.000 0.257 69 G C 0.933 175.857 174.900 0.041 0.000 0.997 69 G CA 0.529 45.651 45.100 0.035 0.000 0.708 69 G HN 0.580 nan 8.290 nan 0.000 0.520 70 R N 0.374 120.903 120.500 0.049 0.000 2.752 70 R HA 0.418 4.758 4.340 -0.000 0.000 0.279 70 R C 1.594 177.918 176.300 0.040 0.000 1.212 70 R CA 0.593 56.723 56.100 0.050 0.000 1.169 70 R CB -0.294 30.045 30.300 0.065 0.000 1.286 70 R HN 1.327 nan 8.270 nan 0.000 0.564 71 G N 0.868 109.689 108.800 0.034 0.000 2.542 71 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.235 71 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.235 71 G C -0.092 174.834 174.900 0.043 0.000 1.286 71 G CA -0.159 44.962 45.100 0.035 0.000 0.904 71 G HN 0.371 nan 8.290 nan 0.000 0.577 72 T N -2.707 111.879 114.554 0.053 0.000 2.838 72 T HA 0.800 5.150 4.350 -0.000 0.000 0.292 72 T C -1.000 173.759 174.700 0.098 0.000 1.113 72 T CA 0.152 62.300 62.100 0.079 0.000 1.008 72 T CB 2.018 70.923 68.868 0.062 0.000 1.259 72 T HN 2.240 nan 8.240 nan 0.000 0.520 73 L N 0.331 121.650 121.223 0.160 0.000 2.436 73 L HA 0.784 5.124 4.340 -0.000 0.000 0.268 73 L C -1.087 175.914 176.870 0.218 0.000 0.974 73 L CA -0.130 54.815 54.840 0.174 0.000 0.826 73 L CB 2.382 44.545 42.059 0.173 0.000 1.291 73 L HN 0.904 nan 8.230 nan 0.000 0.406 74 T N 5.146 119.778 114.554 0.129 0.000 3.064 74 T HA 0.537 4.887 4.350 -0.000 0.000 0.367 74 T C -0.521 174.216 174.700 0.061 0.000 1.202 74 T CA -0.309 61.830 62.100 0.065 0.000 1.133 74 T CB 0.623 69.508 68.868 0.028 0.000 1.074 74 T HN 0.636 nan 8.240 nan 0.000 0.519 75 V N 1.451 121.411 119.914 0.076 0.000 2.732 75 V HA 0.830 4.950 4.120 -0.000 0.000 0.310 75 V C -2.660 173.444 176.094 0.015 0.000 1.053 75 V CA -3.131 59.211 62.300 0.070 0.000 0.957 75 V CB 1.479 33.385 31.823 0.138 0.000 1.018 75 V HN 0.342 nan 8.190 nan 0.000 0.452 76 P HA 0.518 nan 4.420 nan 0.000 0.272 76 P C -0.021 177.296 177.300 0.027 0.000 1.223 76 P CA 0.465 63.580 63.100 0.024 0.000 0.784 76 P CB 1.327 33.035 31.700 0.013 0.000 0.923 77 G N 0.622 109.444 108.800 0.036 0.000 2.687 77 G HA2 0.494 4.454 3.960 -0.000 0.000 0.291 77 G HA3 0.494 4.454 3.960 -0.000 0.000 0.291 77 G C -3.096 171.822 174.900 0.030 0.000 1.420 77 G CA -1.363 43.755 45.100 0.030 0.000 0.796 77 G HN 0.203 nan 8.290 nan 0.000 0.485 78 P HA 0.073 nan 4.420 nan 0.000 0.251 78 P C -0.509 176.802 177.300 0.018 0.000 1.154 78 P CA 0.645 63.756 63.100 0.019 0.000 0.805 78 P CB 0.234 31.943 31.700 0.015 0.000 0.759 79 E N 2.085 122.294 120.200 0.015 0.000 2.194 79 E HA 0.329 4.679 4.350 -0.000 0.000 0.284 79 E C 0.124 176.721 176.600 -0.005 0.000 1.035 79 E CA 0.023 56.428 56.400 0.008 0.000 0.836 79 E CB 1.236 30.940 29.700 0.006 0.000 1.070 79 E HN 0.301 nan 8.360 nan 0.000 0.401 80 S N 2.726 118.422 115.700 -0.007 0.000 2.533 80 S HA 0.175 4.645 4.470 -0.000 0.000 0.271 80 S C 0.502 175.087 174.600 -0.024 0.000 1.143 80 S CA -0.667 57.523 58.200 -0.017 0.000 0.891 80 S CB 1.308 64.502 63.200 -0.010 0.000 1.105 80 S HN 0.268 nan 8.310 nan 0.000 0.468 81 E N 1.674 121.846 120.200 -0.046 0.000 2.265 81 E HA -0.074 4.276 4.350 -0.000 0.000 0.196 81 E C -0.145 176.423 176.600 -0.053 0.000 0.996 81 E CA 0.993 57.350 56.400 -0.071 0.000 0.832 81 E CB -0.376 29.257 29.700 -0.111 0.000 0.756 81 E HN 0.827 nan 8.360 nan 0.000 0.491 82 D N 0.272 120.656 120.400 -0.027 0.000 2.882 82 D HA -0.224 4.416 4.640 -0.000 0.000 0.229 82 D C 0.164 176.468 176.300 0.007 0.000 1.167 82 D CA 1.339 55.340 54.000 0.002 0.000 0.759 82 D CB -1.231 39.586 40.800 0.028 0.000 1.088 82 D HN 0.456 nan 8.370 nan 0.000 0.425 83 R N -1.872 118.603 120.500 -0.041 0.000 2.687 83 R HA 0.591 4.931 4.340 -0.000 0.000 0.265 83 R C -3.348 172.895 176.300 -0.094 0.000 1.048 83 R CA -1.368 54.698 56.100 -0.057 0.000 0.884 83 R CB 1.217 31.419 30.300 -0.164 0.000 1.258 83 R HN -0.220 nan 8.270 nan 0.000 0.469 84 P HA 0.359 nan 4.420 nan 0.000 0.286 84 P C -0.679 176.562 177.300 -0.099 0.000 1.261 84 P CA -0.641 62.421 63.100 -0.063 0.000 0.821 84 P CB 0.913 32.599 31.700 -0.023 0.000 1.013 85 I N 1.957 122.471 120.570 -0.093 0.000 2.371 85 I HA 0.197 4.367 4.170 -0.000 0.000 0.282 85 I C 0.864 176.939 176.117 -0.070 0.000 1.031 85 I CA -1.443 59.792 61.300 -0.108 0.000 1.180 85 I CB 0.322 38.247 38.000 -0.126 0.000 1.336 85 I HN 0.421 nan 8.210 nan 0.000 0.467 86 A N 8.456 131.240 122.820 -0.059 0.000 3.076 86 A HA 0.405 4.725 4.320 -0.000 0.000 0.269 86 A C 0.181 177.749 177.584 -0.026 0.000 1.916 86 A CA 0.380 52.396 52.037 -0.035 0.000 1.492 86 A CB -0.731 18.251 19.000 -0.029 0.000 1.000 86 A HN 0.663 nan 8.150 nan 0.000 0.615 87 L N -0.260 120.953 121.223 -0.016 0.000 2.359 87 L HA 0.875 5.215 4.340 -0.000 0.000 0.256 87 L C -0.015 176.882 176.870 0.045 0.000 1.026 87 L CA -0.811 54.042 54.840 0.022 0.000 0.828 87 L CB 2.314 44.399 42.059 0.043 0.000 1.406 87 L HN 0.351 nan 8.230 nan 0.000 0.413 88 A N 0.781 123.651 122.820 0.082 0.000 2.486 88 A HA 0.649 4.969 4.320 -0.000 0.000 0.300 88 A C -0.895 176.756 177.584 0.112 0.000 1.048 88 A CA -0.650 51.436 52.037 0.081 0.000 0.696 88 A CB 1.676 20.697 19.000 0.035 0.000 1.278 88 A HN 0.706 nan 8.150 nan 0.000 0.405 89 R N 0.330 120.902 120.500 0.121 0.000 2.756 89 R HA 0.198 4.538 4.340 -0.000 0.000 0.264 89 R C 1.165 177.437 176.300 -0.047 0.000 1.026 89 R CA 1.141 57.260 56.100 0.032 0.000 1.121 89 R CB 0.427 30.754 30.300 0.046 0.000 0.999 89 R HN 0.904 nan 8.270 nan 0.000 0.449 90 T N -1.881 112.601 114.554 -0.120 0.000 2.971 90 T HA 0.313 4.663 4.350 -0.000 0.000 0.252 90 T C 0.518 175.117 174.700 -0.167 0.000 1.022 90 T CA 0.029 62.063 62.100 -0.110 0.000 0.980 90 T CB 0.642 69.454 68.868 -0.094 0.000 1.044 90 T HN 0.536 nan 8.240 nan 0.000 0.501 91 A N 1.282 123.983 122.820 -0.199 0.000 2.347 91 A HA 0.768 5.088 4.320 -0.000 0.000 0.301 91 A C 0.908 178.401 177.584 -0.152 0.000 1.163 91 A CA -0.211 51.641 52.037 -0.308 0.000 0.860 91 A CB 1.294 19.904 19.000 -0.650 0.000 1.367 91 A HN 0.702 nan 8.150 nan 0.000 0.461 92 V N -1.573 118.254 119.914 -0.146 0.000 3.542 92 V HA 0.414 4.534 4.120 -0.000 0.000 0.296 92 V C 0.296 176.385 176.094 -0.008 0.000 1.364 92 V CA 0.835 63.098 62.300 -0.061 0.000 1.118 92 V CB -1.429 30.357 31.823 -0.061 0.000 0.972 92 V HN 1.212 nan 8.190 nan 0.000 0.430 93 S N -1.719 113.999 115.700 0.030 0.000 2.638 93 S HA 0.551 5.021 4.470 -0.000 0.000 0.274 93 S C -0.708 174.012 174.600 0.200 0.000 1.157 93 S CA -0.751 57.511 58.200 0.105 0.000 0.826 93 S CB 1.763 65.034 63.200 0.118 0.000 1.139 93 S HN 0.211 nan 8.310 nan 0.000 0.474 94 E N 0.096 120.388 120.200 0.152 0.000 2.437 94 E HA 0.356 4.706 4.350 -0.000 0.000 0.263 94 E C 1.234 177.901 176.600 0.111 0.000 1.030 94 E CA 1.768 58.242 56.400 0.125 0.000 0.934 94 E CB 0.446 30.183 29.700 0.061 0.000 0.943 94 E HN 1.450 nan 8.360 nan 0.000 0.444 95 G N 1.805 110.625 108.800 0.034 0.000 2.159 95 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.227 95 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.227 95 G C -0.167 174.471 174.900 -0.437 0.000 0.986 95 G CA -0.201 44.786 45.100 -0.188 0.000 0.651 95 G HN 0.315 nan 8.290 nan 0.000 0.523 96 F N 0.638 120.544 119.950 -0.073 0.000 2.541 96 F HA 0.673 5.200 4.527 -0.000 0.000 0.331 96 F C -1.768 173.867 175.800 -0.274 0.000 1.057 96 F CA -2.489 55.427 58.000 -0.140 0.000 0.975 96 F CB 1.314 40.227 39.000 -0.145 0.000 1.246 96 F HN -0.180 nan 8.300 nan 0.000 0.484 97 P HA 0.106 nan 4.420 nan 0.000 0.272 97 P C -1.223 175.911 177.300 -0.276 0.000 1.230 97 P CA -0.022 63.044 63.100 -0.057 0.000 0.788 97 P CB 0.385 32.105 31.700 0.032 0.000 0.949 98 H N 0.092 119.193 119.070 0.051 0.000 2.638 98 H HA 0.480 5.036 4.556 -0.000 0.000 0.317 98 H C -0.270 175.074 175.328 0.028 0.000 1.006 98 H CA -0.731 55.337 56.048 0.033 0.000 1.222 98 H CB 1.371 31.143 29.762 0.017 0.000 1.419 98 H HN 0.432 nan 8.280 nan 0.000 0.489 99 A N 5.613 128.479 122.820 0.077 0.000 2.366 99 A HA 0.349 4.669 4.320 -0.000 0.000 0.272 99 A C -2.275 175.334 177.584 0.042 0.000 1.135 99 A CA -1.458 50.611 52.037 0.053 0.000 0.804 99 A CB 0.022 19.036 19.000 0.024 0.000 1.064 99 A HN 0.381 nan 8.150 nan 0.000 0.499 100 P HA 0.027 nan 4.420 nan 0.000 0.264 100 P C 1.000 178.288 177.300 -0.020 0.000 1.183 100 P CA 0.606 63.695 63.100 -0.019 0.000 0.763 100 P CB 0.622 32.274 31.700 -0.081 0.000 0.807 101 T N -0.346 114.196 114.554 -0.021 0.000 3.051 101 T HA 0.264 4.614 4.350 -0.000 0.000 0.255 101 T C 1.004 175.691 174.700 -0.022 0.000 1.085 101 T CA 0.666 62.757 62.100 -0.015 0.000 1.109 101 T CB -0.097 68.766 68.868 -0.008 0.000 0.921 101 T HN 0.435 nan 8.240 nan 0.000 0.488 102 G N 0.508 109.287 108.800 -0.035 0.000 3.291 102 G HA2 0.443 4.403 3.960 -0.000 0.000 0.173 102 G HA3 0.443 4.403 3.960 -0.000 0.000 0.173 102 G C -1.534 173.322 174.900 -0.073 0.000 1.099 102 G CA -0.424 44.652 45.100 -0.040 0.000 0.794 102 G HN 0.187 nan 8.290 nan 0.000 0.651 103 D N 1.299 121.653 120.400 -0.076 0.000 2.336 103 D HA 0.289 4.929 4.640 -0.000 0.000 0.249 103 D C -1.062 175.127 176.300 -0.184 0.000 1.213 103 D CA -2.053 51.872 54.000 -0.124 0.000 0.870 103 D CB 1.855 42.613 40.800 -0.070 0.000 1.076 103 D HN -0.084 nan 8.370 nan 0.000 0.483 104 P HA -0.148 nan 4.420 nan 0.000 0.217 104 P C 1.798 178.916 177.300 -0.303 0.000 1.150 104 P CA 0.979 63.828 63.100 -0.418 0.000 0.832 104 P CB 0.310 31.441 31.700 -0.949 0.000 0.787 105 M N -0.238 119.150 119.600 -0.353 0.000 2.067 105 M HA -0.148 4.332 4.480 -0.000 0.000 0.260 105 M C 2.157 178.460 176.300 0.005 0.000 1.069 105 M CA 2.110 57.286 55.300 -0.206 0.000 1.117 105 M CB -0.684 31.732 32.600 -0.308 0.000 1.334 105 M HN -0.097 nan 8.290 nan 0.000 0.407 106 K N -0.151 120.270 120.400 0.035 0.000 2.217 106 K HA -0.111 4.209 4.320 -0.000 0.000 0.202 106 K C 1.127 177.802 176.600 0.124 0.000 1.051 106 K CA 0.887 57.247 56.287 0.122 0.000 0.952 106 K CB -0.051 32.494 32.500 0.076 0.000 0.736 106 K HN 0.263 nan 8.250 nan 0.000 0.453 107 D N -0.162 120.278 120.400 0.066 0.000 2.349 107 D HA 0.027 4.667 4.640 -0.000 0.000 0.215 107 D C 0.572 176.946 176.300 0.123 0.000 1.016 107 D CA 0.592 54.639 54.000 0.078 0.000 0.870 107 D CB 0.368 41.167 40.800 -0.000 0.000 0.917 107 D HN 0.301 nan 8.370 nan 0.000 0.524 108 G N 1.187 110.089 108.800 0.169 0.000 2.353 108 G HA2 -0.144 3.816 3.960 -0.000 0.000 0.294 108 G HA3 -0.144 3.816 3.960 -0.000 0.000 0.294 108 G C 0.273 175.149 174.900 -0.041 0.000 1.077 108 G CA 0.538 45.749 45.100 0.184 0.000 1.098 108 G HN 0.424 nan 8.290 nan 0.000 0.511 109 V N -2.348 117.559 119.914 -0.012 0.000 3.141 109 V HA 1.021 5.141 4.120 -0.000 0.000 0.312 109 V C 1.447 177.592 176.094 0.085 0.000 1.157 109 V CA 0.244 62.531 62.300 -0.022 0.000 1.041 109 V CB 1.406 33.204 31.823 -0.042 0.000 1.071 109 V HN 2.379 nan 8.190 nan 0.000 0.441 110 G N 1.890 110.739 108.800 0.081 0.000 2.574 110 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.286 110 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.286 110 G C -1.074 173.881 174.900 0.092 0.000 1.212 110 G CA 0.370 45.547 45.100 0.129 0.000 0.979 110 G HN 1.016 nan 8.290 nan 0.000 0.557 111 P HA 0.202 nan 4.420 nan 0.000 0.239 111 P C 1.048 178.394 177.300 0.077 0.000 1.184 111 P CA 1.791 64.900 63.100 0.016 0.000 0.760 111 P CB -0.165 31.472 31.700 -0.104 0.000 0.884 112 A N -0.766 122.156 122.820 0.170 0.000 2.337 112 A HA 0.218 4.538 4.320 -0.000 0.000 0.227 112 A C 1.058 178.739 177.584 0.161 0.000 1.259 112 A CA -0.027 52.097 52.037 0.145 0.000 0.870 112 A CB -0.533 18.537 19.000 0.116 0.000 0.927 112 A HN 0.079 nan 8.150 nan 0.000 0.497 113 S N 1.519 117.277 115.700 0.096 0.000 2.572 113 S HA 0.360 4.830 4.470 -0.000 0.000 0.279 113 S C -0.281 174.398 174.600 0.131 0.000 1.341 113 S CA -0.096 58.113 58.200 0.015 0.000 1.043 113 S CB 0.125 63.299 63.200 -0.042 0.000 0.887 113 S HN 0.619 nan 8.310 nan 0.000 0.516 114 W N 1.143 122.457 121.300 0.023 0.000 2.936 114 W HA 0.703 5.363 4.660 -0.000 0.000 0.338 114 W C -1.592 174.933 176.519 0.012 0.000 1.121 114 W CA -1.056 56.301 57.345 0.021 0.000 1.209 114 W CB 0.065 29.541 29.460 0.025 0.000 1.420 114 W HN 0.207 nan 8.180 nan 0.000 0.516 115 V N 2.504 122.594 119.914 0.293 0.000 2.716 115 V HA 0.481 4.601 4.120 -0.000 0.000 0.304 115 V C 0.713 177.046 176.094 0.400 0.000 1.053 115 V CA -0.514 61.890 62.300 0.173 0.000 0.984 115 V CB 1.476 33.358 31.823 0.100 0.000 1.021 115 V HN 0.730 nan 8.190 nan 0.000 0.467 116 A N 4.457 127.444 122.820 0.279 0.000 3.197 116 A HA 0.319 4.639 4.320 -0.000 0.000 0.263 116 A C 0.766 178.458 177.584 0.179 0.000 1.524 116 A CA -0.352 51.890 52.037 0.342 0.000 1.176 116 A CB -0.671 18.475 19.000 0.243 0.000 1.096 116 A HN 0.814 nan 8.150 nan 0.000 0.655 117 R N 0.303 120.895 120.500 0.154 0.000 2.863 117 R HA 0.232 4.572 4.340 -0.000 0.000 0.273 117 R C -0.074 176.267 176.300 0.068 0.000 1.057 117 R CA -0.326 55.828 56.100 0.090 0.000 1.191 117 R CB 0.434 30.780 30.300 0.077 0.000 1.104 117 R HN 0.559 nan 8.270 nan 0.000 0.519 118 R N 0.719 121.247 120.500 0.047 0.000 2.679 118 R HA -0.059 4.281 4.340 -0.000 0.000 0.268 118 R C -0.052 176.260 176.300 0.019 0.000 1.044 118 R CA -0.021 56.099 56.100 0.034 0.000 1.105 118 R CB 0.159 30.477 30.300 0.030 0.000 0.989 118 R HN 0.514 nan 8.270 nan 0.000 0.447 119 D N 2.718 123.124 120.400 0.010 0.000 3.038 119 D HA 0.187 4.827 4.640 -0.000 0.000 0.243 119 D C -0.864 175.434 176.300 -0.003 0.000 1.245 119 D CA 0.148 54.143 54.000 -0.009 0.000 0.871 119 D CB -0.159 40.632 40.800 -0.016 0.000 1.089 119 D HN 0.266 nan 8.370 nan 0.000 0.464 120 L N 0.366 121.592 121.223 0.006 0.000 2.376 120 L HA 0.587 4.927 4.340 -0.000 0.000 0.258 120 L C -2.342 174.537 176.870 0.015 0.000 1.013 120 L CA -2.263 52.583 54.840 0.010 0.000 0.822 120 L CB 2.528 44.597 42.059 0.016 0.000 1.388 120 L HN -0.128 nan 8.230 nan 0.000 0.413 121 P HA 0.098 nan 4.420 nan 0.000 0.278 121 P C -1.044 176.272 177.300 0.026 0.000 1.238 121 P CA -0.422 62.695 63.100 0.029 0.000 0.794 121 P CB 0.828 32.549 31.700 0.035 0.000 0.955 122 E N 2.140 122.362 120.200 0.037 0.000 2.417 122 E HA 0.101 4.451 4.350 -0.000 0.000 0.261 122 E C -0.624 175.984 176.600 0.013 0.000 1.000 122 E CA -0.163 56.257 56.400 0.032 0.000 0.919 122 E CB 0.004 29.730 29.700 0.043 0.000 0.955 122 E HN 0.338 nan 8.360 nan 0.000 0.455 123 L N 3.976 125.189 121.223 -0.017 0.000 2.360 123 L HA 0.298 4.638 4.340 -0.000 0.000 0.271 123 L C 0.374 177.213 176.870 -0.052 0.000 1.057 123 L CA -1.018 53.765 54.840 -0.096 0.000 0.803 123 L CB 1.074 42.948 42.059 -0.308 0.000 1.207 123 L HN 0.702 nan 8.230 nan 0.000 0.445 124 D N 0.484 120.859 120.400 -0.042 0.000 2.478 124 D HA 0.135 4.775 4.640 -0.000 0.000 0.274 124 D C 1.144 177.495 176.300 0.085 0.000 1.234 124 D CA -0.356 53.673 54.000 0.049 0.000 1.069 124 D CB 0.535 41.394 40.800 0.097 0.000 1.113 124 D HN 0.534 nan 8.370 nan 0.000 0.571 125 G N -2.310 106.580 108.800 0.151 0.000 2.776 125 G HA2 -0.118 3.842 3.960 -0.000 0.000 0.209 125 G HA3 -0.118 3.842 3.960 -0.000 0.000 0.209 125 G C 0.357 175.246 174.900 -0.017 0.000 1.145 125 G CA 0.420 45.585 45.100 0.109 0.000 0.791 125 G HN 0.558 nan 8.290 nan 0.000 0.530 126 H N -1.397 117.688 119.070 0.025 0.000 2.567 126 H HA 0.370 4.926 4.556 0.000 0.000 0.267 126 H C 1.612 176.722 175.328 -0.364 0.000 1.148 126 H CA -0.150 55.847 56.048 -0.085 0.000 1.031 126 H CB 0.630 30.353 29.762 -0.065 0.000 1.691 126 H HN 0.215 nan 8.280 nan 0.000 0.588 127 G N 0.846 109.422 108.800 -0.373 0.000 2.179 127 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.257 127 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.257 127 G C -0.344 174.299 174.900 -0.429 0.000 1.010 127 G CA 0.163 44.860 45.100 -0.672 0.000 0.736 127 G HN 0.590 nan 8.290 nan 0.000 0.513 128 H N -0.325 118.666 119.070 -0.132 0.000 2.492 128 H HA 0.421 4.977 4.556 0.000 0.000 0.345 128 H C 0.243 175.522 175.328 -0.081 0.000 1.136 128 H CA -1.258 54.744 56.048 -0.076 0.000 1.202 128 H CB 0.781 30.522 29.762 -0.035 0.000 1.524 128 H HN 0.110 nan 8.280 nan 0.000 0.506 129 N N 2.417 121.157 118.700 0.067 0.000 2.223 129 N HA -0.123 4.617 4.740 -0.000 0.000 0.271 129 N C 1.203 176.720 175.510 0.011 0.000 1.315 129 N CA 0.388 53.448 53.050 0.015 0.000 0.835 129 N CB 0.529 39.014 38.487 -0.002 0.000 1.066 129 N HN 0.644 nan 8.380 nan 0.000 0.486 130 K N 2.328 122.739 120.400 0.017 0.000 2.103 130 K HA -0.035 4.285 4.320 -0.000 0.000 0.207 130 K C 0.052 176.652 176.600 -0.001 0.000 1.048 130 K CA 1.038 57.336 56.287 0.017 0.000 0.930 130 K CB 0.154 32.675 32.500 0.035 0.000 0.716 130 K HN 0.548 nan 8.250 nan 0.000 0.444 131 I N 1.746 122.336 120.570 0.033 0.000 2.418 131 I HA 0.235 4.405 4.170 -0.000 0.000 0.287 131 I C -0.962 175.145 176.117 -0.018 0.000 1.008 131 I CA -0.807 60.534 61.300 0.067 0.000 1.104 131 I CB 1.950 40.096 38.000 0.243 0.000 1.264 131 I HN -0.039 nan 8.210 nan 0.000 0.438 132 K N 6.653 126.927 120.400 -0.210 0.000 2.435 132 K HA 0.546 4.866 4.320 -0.000 0.000 0.251 132 K C -2.816 173.281 176.600 -0.838 0.000 0.954 132 K CA -1.951 54.033 56.287 -0.505 0.000 0.820 132 K CB 2.147 34.419 32.500 -0.380 0.000 1.292 132 K HN 0.184 nan 8.250 nan 0.000 0.436 133 P HA -0.036 nan 4.420 nan 0.000 0.266 133 P C 0.298 177.260 177.300 -0.563 0.000 1.195 133 P CA 0.101 62.385 63.100 -1.361 0.000 0.768 133 P CB 0.617 31.645 31.700 -1.119 0.000 0.838 134 M N 3.024 122.434 119.600 -0.316 0.000 2.358 134 M HA -0.195 4.285 4.480 -0.000 0.000 0.264 134 M C 1.854 178.099 176.300 -0.093 0.000 1.064 134 M CA 1.742 56.956 55.300 -0.144 0.000 1.093 134 M CB -0.251 32.336 32.600 -0.021 0.000 1.401 134 M HN 0.286 nan 8.290 nan 0.000 0.440 135 K N -0.503 119.829 120.400 -0.114 0.000 2.147 135 K HA -0.075 4.245 4.320 -0.000 0.000 0.205 135 K C 1.509 178.053 176.600 -0.093 0.000 1.049 135 K CA 1.551 57.794 56.287 -0.073 0.000 0.936 135 K CB -0.505 31.960 32.500 -0.057 0.000 0.722 135 K HN 0.337 nan 8.250 nan 0.000 0.446 136 A N 1.054 123.774 122.820 -0.166 0.000 2.275 136 A HA 0.359 4.679 4.320 -0.000 0.000 0.212 136 A C 1.063 178.562 177.584 -0.141 0.000 1.201 136 A CA 0.231 52.173 52.037 -0.159 0.000 0.843 136 A CB 0.051 18.918 19.000 -0.222 0.000 0.873 136 A HN 0.381 nan 8.150 nan 0.000 0.492 137 A N 0.807 123.551 122.820 -0.126 0.000 2.582 137 A HA 0.649 4.969 4.320 -0.000 0.000 0.336 137 A C 0.671 178.325 177.584 0.117 0.000 1.445 137 A CA 0.068 52.055 52.037 -0.082 0.000 0.997 137 A CB -0.737 18.093 19.000 -0.284 0.000 1.148 137 A HN 1.150 nan 8.150 nan 0.000 0.514 138 A N 1.704 124.571 122.820 0.078 0.000 2.598 138 A HA 0.401 4.721 4.320 -0.000 0.000 0.239 138 A C 1.725 179.399 177.584 0.149 0.000 1.032 138 A CA 1.009 53.097 52.037 0.084 0.000 0.760 138 A CB -0.509 18.506 19.000 0.027 0.000 0.946 138 A HN 2.603 nan 8.150 nan 0.000 0.512 139 G N 1.129 109.984 108.800 0.091 0.000 2.196 139 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.268 139 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.268 139 G C 0.047 174.944 174.900 -0.005 0.000 0.975 139 G CA 0.658 45.782 45.100 0.041 0.000 0.648 139 G HN 0.728 nan 8.290 nan 0.000 0.538 140 F N 2.699 122.665 119.950 0.028 0.000 2.412 140 F HA 0.597 5.124 4.527 -0.000 0.000 0.348 140 F C 1.226 177.049 175.800 0.039 0.000 1.102 140 F CA 0.350 58.326 58.000 -0.041 0.000 1.196 140 F CB 0.763 39.721 39.000 -0.069 0.000 1.144 140 F HN 0.414 nan 8.300 nan 0.000 0.541 141 H N 0.200 119.336 119.070 0.111 0.000 3.017 141 H HA 0.480 5.036 4.556 0.000 0.000 0.346 141 H C -1.435 173.938 175.328 0.075 0.000 1.286 141 H CA -1.205 54.886 56.048 0.072 0.000 1.120 141 H CB 0.462 30.234 29.762 0.017 0.000 1.860 141 H HN 0.260 nan 8.280 nan 0.000 0.542 142 V N 2.127 122.147 119.914 0.177 0.000 2.655 142 V HA 0.033 4.153 4.120 -0.000 0.000 0.300 142 V C 1.256 177.459 176.094 0.183 0.000 1.044 142 V CA 0.994 63.363 62.300 0.116 0.000 1.095 142 V CB 1.093 32.978 31.823 0.103 0.000 0.952 142 V HN 0.945 nan 8.190 nan 0.000 0.485 143 S N 1.978 117.736 115.700 0.097 0.000 2.604 143 S HA 0.683 5.153 4.470 -0.000 0.000 0.235 143 S C 0.241 174.885 174.600 0.073 0.000 1.043 143 S CA 0.323 58.595 58.200 0.119 0.000 0.997 143 S CB 0.721 63.933 63.200 0.020 0.000 0.956 143 S HN 1.405 nan 8.310 nan 0.000 0.535 144 A N -0.153 122.699 122.820 0.053 0.000 2.597 144 A HA 0.757 5.077 4.320 -0.000 0.000 0.292 144 A C 0.219 177.826 177.584 0.037 0.000 1.057 144 A CA -0.136 51.925 52.037 0.040 0.000 0.674 144 A CB 0.331 19.349 19.000 0.030 0.000 1.278 144 A HN 1.853 nan 8.150 nan 0.000 0.416 145 G N -0.011 108.808 108.800 0.032 0.000 2.781 145 G HA2 0.315 4.275 3.960 -0.000 0.000 0.683 145 G HA3 0.315 4.275 3.960 -0.000 0.000 0.683 145 G C -0.329 174.592 174.900 0.035 0.000 1.390 145 G CA 0.134 45.253 45.100 0.031 0.000 0.850 145 G HN 1.982 nan 8.290 nan 0.000 0.557 146 K N 0.420 120.840 120.400 0.034 0.000 2.339 146 K HA 0.372 4.692 4.320 -0.000 0.000 0.286 146 K C 0.605 177.230 176.600 0.042 0.000 1.050 146 K CA -0.334 55.974 56.287 0.035 0.000 0.956 146 K CB 0.539 33.059 32.500 0.033 0.000 0.990 146 K HN 0.661 nan 8.250 nan 0.000 0.475 147 N N 5.864 124.592 118.700 0.046 0.000 2.438 147 N HA 0.055 4.795 4.740 -0.000 0.000 0.267 147 N C -1.854 173.687 175.510 0.051 0.000 1.222 147 N CA -1.974 51.107 53.050 0.053 0.000 0.930 147 N CB 0.979 39.499 38.487 0.055 0.000 1.083 147 N HN 0.506 nan 8.380 nan 0.000 0.476 148 P HA 0.073 nan 4.420 nan 0.000 0.245 148 P C 0.289 177.624 177.300 0.058 0.000 1.206 148 P CA 0.271 63.405 63.100 0.057 0.000 0.781 148 P CB 0.273 32.012 31.700 0.064 0.000 0.994 149 I N 0.579 121.186 120.570 0.062 0.000 2.581 149 I HA 0.147 4.317 4.170 -0.000 0.000 0.285 149 I C 1.668 177.814 176.117 0.047 0.000 1.129 149 I CA 1.286 62.623 61.300 0.061 0.000 1.397 149 I CB -0.325 37.713 38.000 0.064 0.000 1.399 149 I HN 0.172 nan 8.210 nan 0.000 0.537 150 G N 5.164 113.989 108.800 0.042 0.000 2.376 150 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.208 150 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.208 150 G C 0.324 175.240 174.900 0.027 0.000 1.032 150 G CA -0.686 44.433 45.100 0.031 0.000 0.641 150 G HN 0.425 nan 8.290 nan 0.000 0.503 151 L N 3.515 124.757 121.223 0.032 0.000 2.573 151 L HA 0.223 4.563 4.340 -0.000 0.000 0.290 151 L C -1.337 175.546 176.870 0.023 0.000 1.247 151 L CA -0.839 54.019 54.840 0.030 0.000 0.876 151 L CB 0.169 42.252 42.059 0.040 0.000 1.123 151 L HN 0.190 nan 8.230 nan 0.000 0.505 152 P HA 0.162 nan 4.420 nan 0.000 0.277 152 P C -0.857 176.444 177.300 0.002 0.000 1.240 152 P CA -0.357 62.742 63.100 -0.002 0.000 0.798 152 P CB 1.293 32.990 31.700 -0.006 0.000 0.979 153 V N 3.717 123.611 119.914 -0.034 0.000 2.427 153 V HA 0.401 4.521 4.120 -0.000 0.000 0.286 153 V C 0.786 176.825 176.094 -0.092 0.000 1.034 153 V CA -0.448 61.828 62.300 -0.039 0.000 0.893 153 V CB 0.867 32.665 31.823 -0.042 0.000 0.982 153 V HN 0.506 nan 8.190 nan 0.000 0.452 154 R N 2.408 122.908 120.500 0.000 0.000 2.494 154 R HA 0.627 4.967 4.340 -0.000 0.000 0.305 154 R C 0.230 176.519 176.300 -0.018 0.000 0.959 154 R CA -0.344 55.775 56.100 0.033 0.000 0.864 154 R CB 1.794 32.227 30.300 0.221 0.000 1.159 154 R HN 0.921 nan 8.270 nan 0.000 0.446 155 G N 0.779 109.592 108.800 0.022 0.000 2.562 155 G HA2 0.122 4.082 3.960 -0.000 0.000 0.275 155 G HA3 0.122 4.082 3.960 -0.000 0.000 0.275 155 G C 1.110 176.042 174.900 0.054 0.000 1.196 155 G CA -0.559 44.601 45.100 0.101 0.000 0.908 155 G HN 0.962 nan 8.290 nan 0.000 0.524 156 C N -0.372 118.955 119.300 0.044 0.000 2.437 156 C HA -0.001 4.459 4.460 -0.000 0.000 0.283 156 C C 1.716 176.779 174.990 0.122 0.000 1.424 156 C CA 0.664 59.744 59.018 0.103 0.000 1.782 156 C CB -0.883 26.900 27.740 0.072 0.000 1.833 156 C HN 0.676 nan 8.230 nan 0.000 0.532 157 D N 1.115 121.576 120.400 0.103 0.000 2.338 157 D HA -0.021 4.619 4.640 -0.000 0.000 0.239 157 D C 1.039 177.391 176.300 0.086 0.000 1.095 157 D CA -0.012 54.039 54.000 0.085 0.000 0.888 157 D CB -0.867 39.976 40.800 0.072 0.000 0.899 157 D HN 0.698 nan 8.370 nan 0.000 0.525 158 L N -0.971 120.327 121.223 0.125 0.000 3.717 158 L HA -0.206 4.134 4.340 -0.000 0.000 0.414 158 L C -0.397 176.516 176.870 0.073 0.000 1.228 158 L CA 0.802 55.713 54.840 0.118 0.000 0.918 158 L CB -1.474 40.632 42.059 0.078 0.000 1.865 158 L HN 0.189 nan 8.230 nan 0.000 0.922 159 E N 0.282 120.517 120.200 0.059 0.000 2.299 159 E HA 0.540 4.890 4.350 -0.000 0.000 0.265 159 E C -0.037 176.549 176.600 -0.023 0.000 0.911 159 E CA -1.007 55.404 56.400 0.018 0.000 0.789 159 E CB 2.303 32.011 29.700 0.013 0.000 1.246 159 E HN -0.064 nan 8.360 nan 0.000 0.427 160 I N 1.867 122.408 120.570 -0.049 0.000 2.396 160 I HA 0.076 4.246 4.170 -0.000 0.000 0.289 160 I C 1.155 177.158 176.117 -0.189 0.000 1.056 160 I CA 0.163 61.404 61.300 -0.098 0.000 1.365 160 I CB 0.356 38.316 38.000 -0.067 0.000 1.407 160 I HN 0.613 nan 8.210 nan 0.000 0.509 161 A N 4.988 127.588 122.820 -0.366 0.000 1.997 161 A HA 0.584 4.904 4.320 -0.000 0.000 0.212 161 A C 1.047 178.357 177.584 -0.456 0.000 1.178 161 A CA 0.980 52.632 52.037 -0.642 0.000 0.698 161 A CB 0.046 17.962 19.000 -1.806 0.000 0.842 161 A HN 0.805 nan 8.150 nan 0.000 0.458 162 G N -0.751 107.855 108.800 -0.322 0.000 2.428 162 G HA2 0.474 4.434 3.960 -0.000 0.000 0.305 162 G HA3 0.474 4.434 3.960 -0.000 0.000 0.305 162 G C -1.640 173.201 174.900 -0.099 0.000 1.260 162 G CA -0.221 44.773 45.100 -0.178 0.000 0.853 162 G HN 0.522 nan 8.290 nan 0.000 0.480 163 K N -0.493 119.877 120.400 -0.050 0.000 2.422 163 K HA 0.722 5.042 4.320 -0.000 0.000 0.251 163 K C -0.735 175.872 176.600 0.012 0.000 0.933 163 K CA -0.876 55.403 56.287 -0.015 0.000 0.798 163 K CB 2.747 35.243 32.500 -0.006 0.000 1.238 163 K HN 0.350 nan 8.250 nan 0.000 0.428 164 V N 2.756 122.688 119.914 0.030 0.000 2.529 164 V HA -0.025 4.095 4.120 -0.000 0.000 0.292 164 V C 1.116 177.245 176.094 0.059 0.000 1.028 164 V CA -0.147 62.186 62.300 0.056 0.000 1.074 164 V CB 0.737 32.599 31.823 0.065 0.000 0.958 164 V HN 0.803 nan 8.190 nan 0.000 0.481 165 V N -0.666 119.294 119.914 0.076 0.000 3.556 165 V HA 0.539 4.659 4.120 -0.000 0.000 0.287 165 V C 0.126 176.285 176.094 0.109 0.000 1.422 165 V CA 0.284 62.631 62.300 0.079 0.000 1.038 165 V CB 0.546 32.410 31.823 0.068 0.000 0.850 165 V HN 0.825 nan 8.190 nan 0.000 0.437 166 D N -0.733 119.758 120.400 0.151 0.000 2.783 166 D HA 0.434 5.074 4.640 -0.000 0.000 0.253 166 D C -1.445 175.001 176.300 0.242 0.000 1.206 166 D CA -0.395 53.710 54.000 0.176 0.000 0.740 166 D CB 2.054 42.968 40.800 0.190 0.000 1.313 166 D HN 0.149 nan 8.370 nan 0.000 0.427 167 I N 0.971 121.662 120.570 0.202 0.000 2.488 167 I HA 0.414 4.584 4.170 -0.000 0.000 0.299 167 I C -0.424 175.876 176.117 0.304 0.000 0.984 167 I CA -0.660 60.782 61.300 0.236 0.000 1.250 167 I CB 1.213 39.297 38.000 0.141 0.000 1.389 167 I HN 0.186 nan 8.210 nan 0.000 0.488 168 W N 5.946 127.290 121.300 0.074 0.000 2.329 168 W HA 0.541 5.201 4.660 -0.000 0.000 0.312 168 W C -0.393 176.148 176.519 0.036 0.000 1.054 168 W CA -0.722 56.666 57.345 0.071 0.000 1.245 168 W CB 1.483 31.040 29.460 0.162 0.000 1.255 168 W HN 0.160 nan 8.180 nan 0.000 0.436 169 V N 0.672 120.612 119.914 0.042 0.000 2.732 169 V HA 0.516 4.636 4.120 -0.000 0.000 0.310 169 V C -0.350 175.675 176.094 -0.115 0.000 1.053 169 V CA -0.897 61.358 62.300 -0.075 0.000 0.957 169 V CB 2.023 33.693 31.823 -0.255 0.000 1.018 169 V HN 0.427 nan 8.190 nan 0.000 0.452 170 D N 2.853 123.196 120.400 -0.096 0.000 2.380 170 D HA 0.260 4.900 4.640 -0.000 0.000 0.230 170 D C 1.086 177.286 176.300 -0.166 0.000 1.154 170 D CA -0.402 53.550 54.000 -0.081 0.000 0.859 170 D CB 1.135 41.922 40.800 -0.020 0.000 1.045 170 D HN 0.437 nan 8.370 nan 0.000 0.495 171 I N 6.258 126.692 120.570 -0.227 0.000 2.090 171 I HA -0.146 4.024 4.170 -0.000 0.000 0.236 171 I C -0.524 175.614 176.117 0.034 0.000 1.064 171 I CA 0.861 62.003 61.300 -0.262 0.000 1.324 171 I CB -2.561 35.328 38.000 -0.186 0.000 1.044 171 I HN 0.442 nan 8.210 nan 0.000 0.399 172 P HA -0.161 nan 4.420 nan 0.000 0.219 172 P C 0.995 178.345 177.300 0.085 0.000 1.146 172 P CA 1.583 64.737 63.100 0.089 0.000 0.808 172 P CB -0.094 31.654 31.700 0.082 0.000 0.779 173 E N -0.703 119.533 120.200 0.061 0.000 2.498 173 E HA 0.056 4.406 4.350 -0.000 0.000 0.203 173 E C 0.007 176.651 176.600 0.073 0.000 1.013 173 E CA -0.207 56.226 56.400 0.055 0.000 0.927 173 E CB -0.037 29.682 29.700 0.032 0.000 1.012 173 E HN 0.280 nan 8.360 nan 0.000 0.482 174 Q N 0.432 120.301 119.800 0.114 0.000 2.447 174 Q HA -0.207 4.133 4.340 -0.000 0.000 0.348 174 Q C -0.262 175.803 176.000 0.109 0.000 1.421 174 Q CA 0.870 56.801 55.803 0.214 0.000 0.978 174 Q CB -1.769 27.114 28.738 0.243 0.000 1.191 174 Q HN 0.423 nan 8.270 nan 0.000 0.371 175 M N -2.958 116.671 119.600 0.048 0.000 2.618 175 M HA 0.824 5.304 4.480 -0.000 0.000 0.281 175 M C -1.048 175.257 176.300 0.009 0.000 1.267 175 M CA -0.816 54.500 55.300 0.027 0.000 0.845 175 M CB 1.770 34.377 32.600 0.011 0.000 1.732 175 M HN 0.035 nan 8.290 nan 0.000 0.461 176 A N 1.242 124.069 122.820 0.011 0.000 2.362 176 A HA 0.584 4.904 4.320 -0.000 0.000 0.276 176 A C 0.288 177.855 177.584 -0.028 0.000 1.153 176 A CA -0.586 51.462 52.037 0.018 0.000 0.813 176 A CB 0.205 19.223 19.000 0.031 0.000 1.081 176 A HN 0.987 nan 8.150 nan 0.000 0.507 177 R N 1.000 121.486 120.500 -0.023 0.000 2.287 177 R HA 0.293 4.633 4.340 -0.000 0.000 0.197 177 R C -0.952 175.040 176.300 -0.515 0.000 0.900 177 R CA 0.639 56.598 56.100 -0.236 0.000 1.052 177 R CB 0.463 30.645 30.300 -0.197 0.000 1.117 177 R HN 0.687 nan 8.270 nan 0.000 0.568 178 F N 0.019 120.015 119.950 0.077 0.000 2.613 178 F HA 0.420 4.947 4.527 -0.000 0.000 0.310 178 F C -0.675 175.157 175.800 0.053 0.000 1.085 178 F CA -1.002 57.004 58.000 0.011 0.000 0.945 178 F CB 1.609 40.531 39.000 -0.131 0.000 1.298 178 F HN -0.306 nan 8.300 nan 0.000 0.455 179 L N 1.777 123.126 121.223 0.210 0.000 2.272 179 L HA 0.394 4.734 4.340 -0.000 0.000 0.289 179 L C -0.118 176.805 176.870 0.088 0.000 1.032 179 L CA -0.506 54.432 54.840 0.162 0.000 0.810 179 L CB 1.470 43.603 42.059 0.122 0.000 1.205 179 L HN 0.637 nan 8.230 nan 0.000 0.422 180 E N 3.398 123.656 120.200 0.097 0.000 2.223 180 E HA 0.348 4.698 4.350 -0.000 0.000 0.282 180 E C -1.355 175.277 176.600 0.053 0.000 1.046 180 E CA -0.544 55.854 56.400 -0.004 0.000 0.857 180 E CB 1.209 30.994 29.700 0.140 0.000 1.055 180 E HN 0.331 nan 8.360 nan 0.000 0.409 181 V N 4.909 124.837 119.914 0.024 0.000 2.409 181 V HA 0.213 4.333 4.120 -0.000 0.000 0.291 181 V C -0.065 176.043 176.094 0.024 0.000 1.020 181 V CA -0.813 61.514 62.300 0.045 0.000 0.848 181 V CB 1.401 33.276 31.823 0.088 0.000 0.990 181 V HN 0.775 nan 8.190 nan 0.000 0.430 182 E N 4.423 124.632 120.200 0.015 0.000 2.313 182 E HA 0.532 4.882 4.350 -0.000 0.000 0.276 182 E C -1.093 175.496 176.600 -0.019 0.000 1.031 182 E CA -0.427 55.974 56.400 0.002 0.000 0.857 182 E CB 1.023 30.728 29.700 0.007 0.000 1.040 182 E HN 0.589 nan 8.360 nan 0.000 0.408 183 L N 3.947 125.159 121.223 -0.018 0.000 2.331 183 L HA 0.277 4.617 4.340 -0.000 0.000 0.268 183 L C 1.620 178.472 176.870 -0.030 0.000 1.015 183 L CA -0.702 54.119 54.840 -0.032 0.000 0.807 183 L CB 1.009 43.062 42.059 -0.010 0.000 1.293 183 L HN 0.693 nan 8.230 nan 0.000 0.451 184 K N 0.682 121.059 120.400 -0.037 0.000 2.173 184 K HA -0.228 4.092 4.320 -0.000 0.000 0.207 184 K C 1.005 177.594 176.600 -0.019 0.000 1.046 184 K CA 2.245 58.514 56.287 -0.029 0.000 0.929 184 K CB 0.024 32.508 32.500 -0.028 0.000 0.720 184 K HN 0.788 nan 8.250 nan 0.000 0.453 185 D N -2.026 118.365 120.400 -0.015 0.000 2.340 185 D HA 0.057 4.697 4.640 -0.000 0.000 0.217 185 D C 1.066 177.360 176.300 -0.011 0.000 1.081 185 D CA 0.788 54.781 54.000 -0.012 0.000 0.842 185 D CB 0.498 41.292 40.800 -0.011 0.000 0.934 185 D HN 0.414 nan 8.370 nan 0.000 0.511 186 G N 0.288 109.082 108.800 -0.011 0.000 2.234 186 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.235 186 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.235 186 G C 0.532 175.427 174.900 -0.007 0.000 0.997 186 G CA 0.357 45.452 45.100 -0.007 0.000 0.623 186 G HN 0.754 nan 8.290 nan 0.000 0.514 187 S N 0.151 115.843 115.700 -0.013 0.000 2.634 187 S HA 0.723 5.193 4.470 -0.000 0.000 0.261 187 S C 0.307 174.896 174.600 -0.018 0.000 1.271 187 S CA 0.758 58.947 58.200 -0.018 0.000 0.985 187 S CB 1.692 64.874 63.200 -0.029 0.000 0.968 187 S HN 1.720 nan 8.310 nan 0.000 0.568 188 T N -1.571 112.966 114.554 -0.029 0.000 2.916 188 T HA 0.788 5.138 4.350 -0.000 0.000 0.292 188 T C -0.964 173.687 174.700 -0.081 0.000 1.064 188 T CA -1.134 60.946 62.100 -0.034 0.000 1.011 188 T CB 1.318 70.179 68.868 -0.012 0.000 1.152 188 T HN 0.627 nan 8.240 nan 0.000 0.510 189 R N 0.714 121.160 120.500 -0.090 0.000 2.698 189 R HA 0.479 4.819 4.340 -0.000 0.000 0.275 189 R C -1.075 175.096 176.300 -0.215 0.000 1.001 189 R CA -0.873 55.134 56.100 -0.155 0.000 0.896 189 R CB 1.930 32.182 30.300 -0.080 0.000 1.218 189 R HN 0.706 nan 8.270 nan 0.000 0.462 190 L N 3.106 124.113 121.223 -0.361 0.000 2.276 190 L HA 0.384 4.724 4.340 -0.000 0.000 0.286 190 L C -0.148 176.643 176.870 -0.131 0.000 1.061 190 L CA -0.715 53.866 54.840 -0.431 0.000 0.807 190 L CB 0.675 42.137 42.059 -0.995 0.000 1.177 190 L HN 0.153 nan 8.230 nan 0.000 0.429 191 L N 6.113 127.369 121.223 0.055 0.000 2.272 191 L HA 0.420 4.760 4.340 -0.000 0.000 0.289 191 L C -2.008 175.021 176.870 0.265 0.000 1.032 191 L CA -1.679 53.238 54.840 0.129 0.000 0.810 191 L CB 1.551 43.671 42.059 0.101 0.000 1.205 191 L HN 0.271 nan 8.230 nan 0.000 0.422 192 P HA -0.027 nan 4.420 nan 0.000 0.265 192 P C 0.605 177.856 177.300 -0.081 0.000 1.193 192 P CA -0.236 62.832 63.100 -0.053 0.000 0.765 192 P CB 0.791 32.461 31.700 -0.050 0.000 0.823 193 M N 3.778 123.270 119.600 -0.180 0.000 2.229 193 M HA -0.143 4.337 4.480 -0.000 0.000 0.264 193 M C 1.534 177.797 176.300 -0.062 0.000 1.063 193 M CA 1.941 57.191 55.300 -0.085 0.000 1.114 193 M CB -0.969 31.566 32.600 -0.108 0.000 1.387 193 M HN 0.206 nan 8.290 nan 0.000 0.420 194 Q N -0.787 118.958 119.800 -0.093 0.000 2.500 194 Q HA 0.041 4.381 4.340 -0.000 0.000 0.213 194 Q C 0.624 176.606 176.000 -0.030 0.000 0.974 194 Q CA 0.871 56.639 55.803 -0.057 0.000 0.918 194 Q CB -0.158 28.540 28.738 -0.067 0.000 0.980 194 Q HN 0.431 nan 8.270 nan 0.000 0.505 195 M N 0.056 119.642 119.600 -0.023 0.000 2.589 195 M HA 0.254 4.734 4.480 -0.000 0.000 0.344 195 M C -0.380 175.924 176.300 0.006 0.000 1.168 195 M CA -0.103 55.191 55.300 -0.009 0.000 0.956 195 M CB 0.468 33.060 32.600 -0.013 0.000 1.370 195 M HN -0.036 nan 8.290 nan 0.000 0.518 196 V N -1.110 118.815 119.914 0.018 0.000 3.001 196 V HA 0.833 4.953 4.120 -0.000 0.000 0.314 196 V C -0.950 175.175 176.094 0.052 0.000 1.099 196 V CA -0.953 61.371 62.300 0.040 0.000 0.989 196 V CB 2.877 34.731 31.823 0.052 0.000 1.040 196 V HN 0.198 nan 8.190 nan 0.000 0.434 197 K N 2.475 122.923 120.400 0.080 0.000 2.559 197 K HA 0.638 4.958 4.320 -0.000 0.000 0.249 197 K C -1.194 175.460 176.600 0.089 0.000 0.958 197 K CA -0.458 55.881 56.287 0.087 0.000 0.901 197 K CB 1.226 33.798 32.500 0.120 0.000 1.124 197 K HN 0.789 nan 8.250 nan 0.000 0.437 198 V N 5.139 125.092 119.914 0.065 0.000 2.488 198 V HA 0.294 4.414 4.120 -0.000 0.000 0.277 198 V C 0.133 176.258 176.094 0.052 0.000 1.046 198 V CA -0.241 62.094 62.300 0.059 0.000 0.986 198 V CB 0.776 32.629 31.823 0.050 0.000 0.989 198 V HN 0.713 nan 8.190 nan 0.000 0.475 199 Q N 2.204 122.035 119.800 0.051 0.000 2.496 199 Q HA 0.361 4.701 4.340 -0.000 0.000 0.286 199 Q C 1.304 177.323 176.000 0.031 0.000 1.103 199 Q CA -0.172 55.654 55.803 0.038 0.000 0.813 199 Q CB 1.873 30.633 28.738 0.036 0.000 1.444 199 Q HN 0.726 nan 8.270 nan 0.000 0.443 200 S N 1.346 117.059 115.700 0.022 0.000 2.378 200 S HA -0.226 4.244 4.470 -0.000 0.000 0.229 200 S C 0.988 175.600 174.600 0.021 0.000 1.052 200 S CA 2.479 60.690 58.200 0.019 0.000 1.084 200 S CB -0.257 62.950 63.200 0.013 0.000 0.950 200 S HN 0.838 nan 8.310 nan 0.000 0.440 201 N N 1.011 119.723 118.700 0.021 0.000 2.197 201 N HA 0.193 4.933 4.740 -0.000 0.000 0.228 201 N C -0.045 175.481 175.510 0.026 0.000 1.212 201 N CA -0.307 52.755 53.050 0.020 0.000 0.883 201 N CB 0.146 38.641 38.487 0.013 0.000 1.107 201 N HN 0.870 nan 8.380 nan 0.000 0.519 202 R N -2.017 118.506 120.500 0.037 0.000 2.741 202 R HA 0.526 4.866 4.340 -0.000 0.000 0.276 202 R C -2.114 174.229 176.300 0.072 0.000 1.028 202 R CA -0.883 55.248 56.100 0.052 0.000 0.865 202 R CB 0.578 30.915 30.300 0.061 0.000 1.268 202 R HN -0.199 nan 8.270 nan 0.000 0.475 203 V N 1.541 121.504 119.914 0.082 0.000 2.370 203 V HA 0.310 4.430 4.120 -0.000 0.000 0.283 203 V C -0.865 175.313 176.094 0.140 0.000 1.023 203 V CA -0.650 61.711 62.300 0.101 0.000 0.857 203 V CB 0.947 32.821 31.823 0.084 0.000 0.985 203 V HN 0.707 nan 8.190 nan 0.000 0.443 204 H N 3.971 123.074 119.070 0.056 0.000 2.556 204 H HA 0.613 5.169 4.556 0.000 0.000 0.310 204 H C -0.767 174.613 175.328 0.087 0.000 1.057 204 H CA -0.333 55.755 56.048 0.067 0.000 1.264 204 H CB 1.441 31.231 29.762 0.047 0.000 1.404 204 H HN 0.430 nan 8.280 nan 0.000 0.462 205 V N 5.824 125.562 119.914 -0.294 0.000 2.347 205 V HA 0.105 4.225 4.120 -0.000 0.000 0.280 205 V C 0.853 176.768 176.094 -0.298 0.000 1.021 205 V CA -0.656 61.547 62.300 -0.160 0.000 0.847 205 V CB 1.151 33.006 31.823 0.053 0.000 0.990 205 V HN 0.871 nan 8.190 nan 0.000 0.444 206 N N 4.935 123.536 118.700 -0.165 0.000 2.387 206 N HA 0.012 4.752 4.740 -0.000 0.000 0.176 206 N C 1.864 177.351 175.510 -0.039 0.000 1.022 206 N CA 1.251 54.253 53.050 -0.080 0.000 0.883 206 N CB 0.084 38.599 38.487 0.046 0.000 1.019 206 N HN 0.676 nan 8.380 nan 0.000 0.435 207 A N 0.801 123.594 122.820 -0.046 0.000 1.896 207 A HA -0.063 4.257 4.320 -0.000 0.000 0.220 207 A C 0.779 178.326 177.584 -0.062 0.000 1.206 207 A CA 1.179 53.184 52.037 -0.054 0.000 0.647 207 A CB -0.915 18.047 19.000 -0.062 0.000 0.828 207 A HN 0.344 nan 8.150 nan 0.000 0.455 208 L N -0.233 120.938 121.223 -0.085 0.000 2.334 208 L HA 0.442 4.782 4.340 -0.000 0.000 0.275 208 L C 0.585 177.497 176.870 0.071 0.000 1.036 208 L CA -0.489 54.307 54.840 -0.073 0.000 0.807 208 L CB 1.822 43.704 42.059 -0.295 0.000 1.231 208 L HN 0.371 nan 8.230 nan 0.000 0.438 209 S N -0.493 115.274 115.700 0.111 0.000 2.652 209 S HA 0.203 4.673 4.470 -0.000 0.000 0.270 209 S C 1.112 175.903 174.600 0.319 0.000 1.243 209 S CA -0.131 58.174 58.200 0.175 0.000 0.999 209 S CB 1.594 64.860 63.200 0.111 0.000 0.973 209 S HN 0.731 nan 8.310 nan 0.000 0.544 210 S N 0.829 116.670 115.700 0.233 0.000 2.370 210 S HA -0.238 4.232 4.470 -0.000 0.000 0.226 210 S C 1.499 176.247 174.600 0.246 0.000 1.033 210 S CA 1.411 59.715 58.200 0.174 0.000 1.011 210 S CB -1.127 62.080 63.200 0.010 0.000 0.852 210 S HN 0.933 nan 8.310 nan 0.000 0.457 211 D N 1.850 122.354 120.400 0.173 0.000 2.309 211 D HA -0.110 4.530 4.640 -0.000 0.000 0.212 211 D C 1.623 178.032 176.300 0.181 0.000 0.968 211 D CA 0.725 54.810 54.000 0.142 0.000 0.882 211 D CB -0.340 40.516 40.800 0.093 0.000 0.918 211 D HN 0.479 nan 8.370 nan 0.000 0.503 212 L N -0.818 120.544 121.223 0.232 0.000 2.611 212 L HA 0.156 4.496 4.340 -0.000 0.000 0.229 212 L C 1.586 178.593 176.870 0.228 0.000 1.137 212 L CA -0.316 54.655 54.840 0.218 0.000 0.901 212 L CB -0.244 41.910 42.059 0.158 0.000 1.098 212 L HN -0.163 nan 8.230 nan 0.000 0.456 213 F N 0.635 120.627 119.950 0.070 0.000 2.149 213 F HA -0.081 4.447 4.527 0.000 0.000 0.294 213 F C 2.628 178.392 175.800 -0.059 0.000 1.095 213 F CA 1.175 59.185 58.000 0.017 0.000 1.276 213 F CB -0.471 38.529 39.000 0.001 0.000 1.023 213 F HN 0.070 nan 8.300 nan 0.000 0.480 214 A N 0.354 123.264 122.820 0.150 0.000 1.971 214 A HA -0.262 4.058 4.320 -0.000 0.000 0.222 214 A C 2.503 180.044 177.584 -0.070 0.000 1.182 214 A CA 2.135 54.189 52.037 0.028 0.000 0.649 214 A CB -1.722 17.300 19.000 0.037 0.000 0.818 214 A HN 0.445 nan 8.150 nan 0.000 0.458 215 G N -0.558 108.198 108.800 -0.074 0.000 2.443 215 G HA2 0.080 4.040 3.960 -0.000 0.000 0.219 215 G HA3 0.080 4.040 3.960 -0.000 0.000 0.219 215 G C 0.732 175.170 174.900 -0.770 0.000 1.131 215 G CA 0.394 45.374 45.100 -0.199 0.000 0.775 215 G HN 0.532 nan 8.290 nan 0.000 0.547 216 I N 2.447 122.443 120.570 -0.956 0.000 2.906 216 I HA -0.002 4.168 4.170 -0.000 0.000 0.301 216 I C -1.818 173.949 176.117 -0.583 0.000 1.221 216 I CA -1.218 59.479 61.300 -1.005 0.000 1.435 216 I CB 0.442 38.140 38.000 -0.504 0.000 1.345 216 I HN -0.021 nan 8.210 nan 0.000 0.558 217 P HA -0.044 nan 4.420 nan 0.000 0.263 217 P C -0.171 176.950 177.300 -0.298 0.000 1.175 217 P CA 0.204 63.099 63.100 -0.341 0.000 0.761 217 P CB 0.278 31.782 31.700 -0.326 0.000 0.794 218 T N 0.683 115.092 114.554 -0.243 0.000 2.897 218 T HA 0.689 5.039 4.350 -0.000 0.000 0.278 218 T C 0.419 174.991 174.700 -0.212 0.000 0.981 218 T CA -0.965 61.006 62.100 -0.216 0.000 0.973 218 T CB 0.725 69.496 68.868 -0.162 0.000 1.092 218 T HN 0.348 nan 8.240 nan 0.000 0.543 219 I N -0.600 119.852 120.570 -0.196 0.000 2.377 219 I HA 0.461 4.631 4.170 -0.000 0.000 0.293 219 I C 1.346 177.399 176.117 -0.107 0.000 0.987 219 I CA -1.216 59.979 61.300 -0.175 0.000 1.185 219 I CB 1.774 39.644 38.000 -0.217 0.000 1.341 219 I HN 0.877 nan 8.210 nan 0.000 0.455 220 K N 3.649 123.995 120.400 -0.089 0.000 2.152 220 K HA -0.086 4.234 4.320 -0.000 0.000 0.206 220 K C 0.680 177.261 176.600 -0.031 0.000 1.048 220 K CA 1.238 57.489 56.287 -0.059 0.000 0.933 220 K CB -0.053 32.415 32.500 -0.053 0.000 0.721 220 K HN 0.630 nan 8.250 nan 0.000 0.447 221 S N 1.083 116.775 115.700 -0.013 0.000 2.519 221 S HA 0.310 4.780 4.470 -0.000 0.000 0.309 221 S C -2.055 172.585 174.600 0.067 0.000 1.100 221 S CA -1.888 56.323 58.200 0.018 0.000 1.059 221 S CB 1.948 65.160 63.200 0.021 0.000 1.008 221 S HN 0.012 nan 8.310 nan 0.000 0.478 222 P HA -0.022 nan 4.420 nan 0.000 0.222 222 P C 0.830 178.270 177.300 0.232 0.000 1.147 222 P CA 1.074 64.259 63.100 0.142 0.000 0.790 222 P CB -0.340 31.408 31.700 0.081 0.000 0.780 223 T N -2.617 112.001 114.554 0.107 0.000 3.258 223 T HA 0.339 4.689 4.350 -0.000 0.000 0.263 223 T C 0.063 174.752 174.700 -0.018 0.000 0.983 223 T CA -0.566 61.509 62.100 -0.042 0.000 0.907 223 T CB -0.590 68.207 68.868 -0.119 0.000 1.096 223 T HN 0.352 nan 8.240 nan 0.000 0.556 224 E N -0.374 119.972 120.200 0.243 0.000 2.388 224 E HA 0.539 4.889 4.350 -0.000 0.000 0.280 224 E C -1.849 174.917 176.600 0.277 0.000 1.019 224 E CA -1.284 55.255 56.400 0.232 0.000 0.806 224 E CB 1.660 31.407 29.700 0.078 0.000 1.246 224 E HN 0.074 nan 8.360 nan 0.000 0.443 225 V N 0.443 120.491 119.914 0.224 0.000 2.540 225 V HA 0.593 4.713 4.120 -0.000 0.000 0.302 225 V C 0.407 176.512 176.094 0.018 0.000 1.035 225 V CA -0.426 61.885 62.300 0.017 0.000 0.873 225 V CB 1.095 32.831 31.823 -0.146 0.000 0.992 225 V HN 0.888 nan 8.190 nan 0.000 0.428 226 T N 1.185 115.724 114.554 -0.026 0.000 2.874 226 T HA 0.526 4.876 4.350 -0.000 0.000 0.281 226 T C 1.113 175.804 174.700 -0.015 0.000 0.994 226 T CA -0.541 61.550 62.100 -0.014 0.000 1.015 226 T CB 1.068 69.919 68.868 -0.028 0.000 1.028 226 T HN 0.422 nan 8.240 nan 0.000 0.523 227 L N 0.830 122.058 121.223 0.008 0.000 2.079 227 L HA -0.038 4.302 4.340 -0.000 0.000 0.210 227 L C 2.534 179.409 176.870 0.008 0.000 1.081 227 L CA 0.931 55.785 54.840 0.023 0.000 0.752 227 L CB -0.757 41.322 42.059 0.034 0.000 0.896 227 L HN 0.617 nan 8.230 nan 0.000 0.433 228 L N 0.137 121.350 121.223 -0.016 0.000 1.994 228 L HA -0.227 4.113 4.340 -0.000 0.000 0.208 228 L C 2.420 179.209 176.870 -0.134 0.000 1.071 228 L CA 1.856 56.667 54.840 -0.049 0.000 0.745 228 L CB -0.490 41.527 42.059 -0.070 0.000 0.892 228 L HN 0.211 nan 8.230 nan 0.000 0.431 229 E N -0.634 119.473 120.200 -0.154 0.000 2.110 229 E HA -0.238 4.112 4.350 -0.000 0.000 0.193 229 E C 2.044 178.536 176.600 -0.180 0.000 0.988 229 E CA 1.388 57.661 56.400 -0.212 0.000 0.804 229 E CB -0.192 29.381 29.700 -0.210 0.000 0.745 229 E HN 0.617 nan 8.360 nan 0.000 0.458 230 E N 0.768 120.908 120.200 -0.100 0.000 2.085 230 E HA -0.220 4.130 4.350 -0.000 0.000 0.194 230 E C 1.624 178.251 176.600 0.045 0.000 0.994 230 E CA 1.356 57.756 56.400 0.000 0.000 0.801 230 E CB -0.072 29.691 29.700 0.105 0.000 0.743 230 E HN 0.196 nan 8.360 nan 0.000 0.453 231 D N 0.206 120.628 120.400 0.037 0.000 2.144 231 D HA -0.084 4.556 4.640 -0.000 0.000 0.200 231 D C 1.751 178.110 176.300 0.098 0.000 0.978 231 D CA 0.969 55.030 54.000 0.102 0.000 0.833 231 D CB 0.130 41.028 40.800 0.164 0.000 0.961 231 D HN -0.006 nan 8.370 nan 0.000 0.470 232 K N -0.218 120.131 120.400 -0.086 0.000 2.057 232 K HA -0.059 4.261 4.320 -0.000 0.000 0.207 232 K C 2.080 178.647 176.600 -0.057 0.000 1.049 232 K CA 0.766 56.912 56.287 -0.236 0.000 0.931 232 K CB -0.012 32.133 32.500 -0.592 0.000 0.714 232 K HN 0.191 nan 8.250 nan 0.000 0.440 233 I N 0.429 120.953 120.570 -0.078 0.000 2.286 233 I HA -0.308 3.862 4.170 -0.000 0.000 0.245 233 I C 2.308 178.475 176.117 0.082 0.000 1.104 233 I CA 0.841 62.115 61.300 -0.044 0.000 1.397 233 I CB -0.191 37.724 38.000 -0.143 0.000 1.072 233 I HN 0.235 nan 8.210 nan 0.000 0.417 234 C N 0.736 120.103 119.300 0.112 0.000 2.440 234 C HA -0.066 4.394 4.460 -0.000 0.000 0.278 234 C C 2.943 178.003 174.990 0.117 0.000 1.295 234 C CA 0.984 60.077 59.018 0.125 0.000 1.738 234 C CB -1.699 26.113 27.740 0.120 0.000 1.987 234 C HN 0.667 nan 8.230 nan 0.000 0.492 235 G N -1.274 107.616 108.800 0.151 0.000 2.404 235 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.215 235 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.215 235 G C 1.402 176.400 174.900 0.164 0.000 1.174 235 G CA 0.897 46.099 45.100 0.170 0.000 0.780 235 G HN 0.568 nan 8.290 nan 0.000 0.537 236 Y N 1.111 121.450 120.300 0.065 0.000 2.114 236 Y HA -0.208 4.342 4.550 -0.000 0.000 0.282 236 Y C 2.894 178.792 175.900 -0.004 0.000 1.165 236 Y CA 1.974 60.093 58.100 0.032 0.000 1.148 236 Y CB -0.222 38.224 38.460 -0.024 0.000 0.972 236 Y HN 0.048 nan 8.280 nan 0.000 0.504 237 V N 0.266 120.295 119.914 0.191 0.000 2.261 237 V HA -0.335 3.785 4.120 -0.000 0.000 0.246 237 V C 2.678 178.760 176.094 -0.021 0.000 1.047 237 V CA 1.792 64.132 62.300 0.067 0.000 1.015 237 V CB -1.624 30.225 31.823 0.044 0.000 0.642 237 V HN 0.578 nan 8.190 nan 0.000 0.446 238 A N 0.750 123.571 122.820 0.001 0.000 1.917 238 A HA -0.190 4.130 4.320 -0.000 0.000 0.219 238 A C 2.412 179.965 177.584 -0.053 0.000 1.182 238 A CA 2.157 54.181 52.037 -0.021 0.000 0.633 238 A CB -1.387 17.614 19.000 0.001 0.000 0.819 238 A HN 0.575 nan 8.150 nan 0.000 0.448 239 G N -0.840 107.935 108.800 -0.043 0.000 2.479 239 G HA2 0.010 3.970 3.960 -0.000 0.000 0.220 239 G HA3 0.010 3.970 3.960 -0.000 0.000 0.220 239 G C 1.426 176.287 174.900 -0.064 0.000 1.115 239 G CA 1.242 46.328 45.100 -0.023 0.000 0.757 239 G HN 0.767 nan 8.290 nan 0.000 0.560 240 G N 0.940 109.678 108.800 -0.103 0.000 2.442 240 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.219 240 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.219 240 G C 1.750 176.604 174.900 -0.077 0.000 1.141 240 G CA 0.725 45.770 45.100 -0.093 0.000 0.763 240 G HN 0.449 nan 8.290 nan 0.000 0.554 241 L N -0.489 120.678 121.223 -0.093 0.000 1.989 241 L HA -0.134 4.206 4.340 -0.000 0.000 0.211 241 L C 2.870 179.664 176.870 -0.126 0.000 1.071 241 L CA 1.933 56.719 54.840 -0.089 0.000 0.749 241 L CB -0.360 41.650 42.059 -0.082 0.000 0.890 241 L HN 0.346 nan 8.230 nan 0.000 0.431 242 M N -1.264 118.198 119.600 -0.230 0.000 2.064 242 M HA -0.235 4.245 4.480 -0.000 0.000 0.260 242 M C 1.847 177.989 176.300 -0.264 0.000 1.073 242 M CA 1.951 57.034 55.300 -0.361 0.000 1.124 242 M CB -0.123 32.024 32.600 -0.754 0.000 1.326 242 M HN 0.061 nan 8.290 nan 0.000 0.410 243 Y N -0.521 119.741 120.300 -0.063 0.000 2.466 243 Y HA 0.379 4.929 4.550 -0.000 0.000 0.272 243 Y C 1.617 177.481 175.900 -0.060 0.000 1.169 243 Y CA 0.287 58.348 58.100 -0.064 0.000 1.285 243 Y CB -0.362 38.043 38.460 -0.091 0.000 1.078 243 Y HN 0.364 nan 8.280 nan 0.000 0.523 244 A N -1.053 121.801 122.820 0.057 0.000 2.538 244 A HA 0.595 4.915 4.320 -0.000 0.000 0.269 244 A C 2.011 179.610 177.584 0.025 0.000 1.231 244 A CA 0.527 52.585 52.037 0.036 0.000 0.948 244 A CB -0.419 18.588 19.000 0.013 0.000 1.110 244 A HN 0.202 nan 8.150 nan 0.000 0.529 245 A N 1.428 124.255 122.820 0.012 0.000 1.972 245 A HA 0.041 4.361 4.320 -0.000 0.000 0.219 245 A C 0.159 177.754 177.584 0.019 0.000 1.169 245 A CA 1.688 53.729 52.037 0.006 0.000 0.635 245 A CB -1.323 17.669 19.000 -0.013 0.000 0.810 245 A HN 0.421 nan 8.150 nan 0.000 0.446 246 P HA -0.185 nan 4.420 nan 0.000 0.215 246 P C 0.787 178.105 177.300 0.030 0.000 1.163 246 P CA 1.549 64.666 63.100 0.028 0.000 0.894 246 P CB -0.095 31.624 31.700 0.032 0.000 0.791 247 K N -0.966 119.455 120.400 0.035 0.000 2.551 247 K HA -0.008 4.312 4.320 -0.000 0.000 0.192 247 K C 0.979 177.606 176.600 0.045 0.000 1.027 247 K CA 0.039 56.350 56.287 0.041 0.000 1.059 247 K CB -0.227 32.302 32.500 0.048 0.000 0.831 247 K HN 0.040 nan 8.250 nan 0.000 0.508 248 R N 2.283 122.807 120.500 0.040 0.000 2.308 248 R HA 0.073 4.413 4.340 -0.000 0.000 0.325 248 R C -0.812 175.515 176.300 0.045 0.000 1.161 248 R CA -0.240 55.888 56.100 0.046 0.000 1.022 248 R CB 0.168 30.489 30.300 0.035 0.000 1.091 248 R HN -0.057 nan 8.270 nan 0.000 0.497 249 K N 2.085 122.517 120.400 0.053 0.000 2.489 249 K HA -0.021 4.299 4.320 -0.000 0.000 0.278 249 K C 0.395 177.021 176.600 0.042 0.000 1.000 249 K CA 0.274 56.587 56.287 0.044 0.000 1.012 249 K CB 0.647 33.174 32.500 0.046 0.000 0.903 249 K HN 0.692 nan 8.250 nan 0.000 0.485 250 S N 1.051 116.769 115.700 0.029 0.000 2.584 250 S HA 0.368 4.838 4.470 -0.000 0.000 0.270 250 S C 0.241 174.851 174.600 0.017 0.000 1.346 250 S CA -0.813 57.401 58.200 0.022 0.000 1.018 250 S CB 0.787 63.995 63.200 0.015 0.000 0.899 250 S HN 0.341 nan 8.310 nan 0.000 0.542 251 V N 0.000 119.921 119.914 0.011 0.000 2.409 251 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 251 V CA 0.000 62.298 62.300 -0.004 0.000 1.235 251 V CB 0.000 31.811 31.823 -0.020 0.000 1.184 251 V HN 0.000 nan 8.190 nan 0.000 0.556