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 3c72_1_A DATA FIRST_RESID 16 DATA SEQUENCE AKRLEREQKL KLYQSATQAV FQKRQAGELD ESVLELTSQI LGANPDFATL DATA SEQUENCE WNCRREVLQH LETEKSPEES AALVKAELGF LESCLRVNPK SYGTWHHRCW DATA SEQUENCE LLSRLPEPNW ARELELCARF LEADERNFHC WDYRRFVAAQ AAVAPAEELA DATA SEQUENCE FTDSLITRNF SNYSSWHYRS CLLPQLHPQP XXXXXXXLPE NVLLKELELV DATA SEQUENCE QNAFFTDPND QSAWFYHRWL LGAGXXRCEL SVEKSTVLQS ELESCKELQE DATA SEQUENCE LEPENKWCLL TIILLMRALD PLLYEKETLQ YFSTLKAVDP MRAAYLDDLR DATA SEQUENCE SKFLLENSVL KMEYA 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 16 A HA 0.000 nan 4.320 nan 0.000 0.244 16 A C 0.000 177.583 177.584 -0.002 0.000 1.274 16 A CA 0.000 52.036 52.037 -0.002 0.000 0.836 16 A CB 0.000 18.999 19.000 -0.001 0.000 0.831 17 K N 0.568 120.966 120.400 -0.003 0.000 2.002 17 K HA -0.001 4.136 4.320 -0.305 0.000 0.209 17 K C 2.091 178.687 176.600 -0.005 0.000 1.048 17 K CA 2.047 58.332 56.287 -0.004 0.000 0.930 17 K CB -0.743 31.755 32.500 -0.004 0.000 0.714 17 K HN 0.436 nan 8.250 nan 0.000 0.438 18 R N 0.048 120.545 120.500 -0.005 0.000 2.090 18 R HA -0.013 4.144 4.340 -0.305 0.000 0.228 18 R C 2.327 178.625 176.300 -0.004 0.000 1.110 18 R CA 1.441 57.538 56.100 -0.005 0.000 0.973 18 R CB -0.690 29.608 30.300 -0.004 0.000 0.869 18 R HN 0.392 nan 8.270 nan 0.000 0.440 19 L N 1.966 123.187 121.223 -0.003 0.000 1.957 19 L HA -0.296 3.861 4.340 -0.305 0.000 0.228 19 L C 2.641 179.510 176.870 -0.002 0.000 1.086 19 L CA 3.429 58.268 54.840 -0.002 0.000 0.796 19 L CB -1.172 40.886 42.059 -0.001 0.000 0.900 19 L HN 0.401 nan 8.230 nan 0.000 0.439 20 E N -0.741 119.457 120.200 -0.003 0.000 2.204 20 E HA -0.166 4.001 4.350 -0.305 0.000 0.195 20 E C 2.303 178.900 176.600 -0.005 0.000 0.990 20 E CA 2.195 58.593 56.400 -0.003 0.000 0.821 20 E CB -1.096 28.602 29.700 -0.003 0.000 0.750 20 E HN 0.666 nan 8.360 nan 0.000 0.477 21 R N 1.222 121.717 120.500 -0.008 0.000 2.061 21 R HA -0.106 4.051 4.340 -0.305 0.000 0.230 21 R C 2.279 178.571 176.300 -0.013 0.000 1.140 21 R CA 1.771 57.862 56.100 -0.014 0.000 0.940 21 R CB -1.118 29.173 30.300 -0.015 0.000 0.839 21 R HN 0.577 nan 8.270 nan 0.000 0.429 22 E N 0.936 121.131 120.200 -0.008 0.000 2.077 22 E HA -0.219 3.948 4.350 -0.305 0.000 0.193 22 E C 2.208 178.810 176.600 0.004 0.000 0.989 22 E CA 1.425 57.823 56.400 -0.003 0.000 0.800 22 E CB -0.308 29.392 29.700 -0.000 0.000 0.746 22 E HN 0.742 nan 8.360 nan 0.000 0.452 23 Q N 0.577 120.380 119.800 0.004 0.000 2.077 23 Q HA -0.222 3.935 4.340 -0.305 0.000 0.206 23 Q C 2.191 178.202 176.000 0.018 0.000 0.989 23 Q CA 1.813 57.622 55.803 0.010 0.000 0.853 23 Q CB -0.152 28.590 28.738 0.007 0.000 0.907 23 Q HN -0.008 nan 8.270 nan 0.000 0.418 24 K N 0.511 120.920 120.400 0.015 0.000 2.097 24 K HA -0.137 4.000 4.320 -0.305 0.000 0.205 24 K C 1.758 178.392 176.600 0.055 0.000 1.050 24 K CA 0.602 56.907 56.287 0.030 0.000 0.938 24 K CB -0.241 32.266 32.500 0.012 0.000 0.718 24 K HN 0.089 nan 8.250 nan 0.000 0.442 25 L N 0.900 122.140 121.223 0.028 0.000 2.275 25 L HA -0.070 4.087 4.340 -0.305 0.000 0.215 25 L C 2.129 179.054 176.870 0.091 0.000 1.119 25 L CA 2.252 57.117 54.840 0.041 0.000 0.790 25 L CB -0.769 41.287 42.059 -0.006 0.000 0.919 25 L HN 0.180 nan 8.230 nan 0.000 0.443 26 K N -0.152 120.286 120.400 0.063 0.000 1.984 26 K HA -0.054 4.083 4.320 -0.305 0.000 0.209 26 K C 1.977 178.620 176.600 0.070 0.000 1.046 26 K CA 1.959 58.281 56.287 0.057 0.000 0.934 26 K CB -1.430 31.090 32.500 0.033 0.000 0.717 26 K HN 0.510 nan 8.250 nan 0.000 0.438 27 L N -0.978 120.287 121.223 0.069 0.000 2.201 27 L HA -0.031 4.126 4.340 -0.305 0.000 0.212 27 L C 2.689 179.604 176.870 0.075 0.000 1.105 27 L CA 1.161 56.033 54.840 0.053 0.000 0.775 27 L CB -0.335 41.749 42.059 0.041 0.000 0.913 27 L HN 0.555 nan 8.230 nan 0.000 0.440 28 Y N 0.768 121.065 120.300 -0.005 0.000 2.200 28 Y HA -0.230 4.137 4.550 -0.305 0.000 0.290 28 Y C 2.679 178.584 175.900 0.008 0.000 1.137 28 Y CA 1.536 59.636 58.100 0.001 0.000 1.163 28 Y CB 0.018 38.483 38.460 0.008 0.000 0.988 28 Y HN 0.172 nan 8.280 nan 0.000 0.518 29 Q N -0.644 119.250 119.800 0.156 0.000 2.123 29 Q HA -0.122 4.035 4.340 -0.305 0.000 0.199 29 Q C 2.314 178.311 176.000 -0.005 0.000 0.966 29 Q CA 1.541 57.395 55.803 0.084 0.000 0.845 29 Q CB -0.179 28.633 28.738 0.123 0.000 0.907 29 Q HN 0.444 nan 8.270 nan 0.000 0.439 30 S N 1.657 117.352 115.700 -0.009 0.000 2.356 30 S HA -0.150 4.137 4.470 -0.305 0.000 0.223 30 S C 2.208 176.757 174.600 -0.084 0.000 1.032 30 S CA 1.130 59.311 58.200 -0.032 0.000 1.005 30 S CB -0.359 62.828 63.200 -0.021 0.000 0.867 30 S HN 0.489 nan 8.310 nan 0.000 0.449 31 A N 1.598 124.340 122.820 -0.129 0.000 1.877 31 A HA -0.122 4.015 4.320 -0.305 0.000 0.216 31 A C 2.375 179.792 177.584 -0.278 0.000 1.186 31 A CA 2.111 54.031 52.037 -0.196 0.000 0.620 31 A CB -1.485 17.386 19.000 -0.215 0.000 0.822 31 A HN 0.461 nan 8.150 nan 0.000 0.443 32 T N -0.613 113.739 114.554 -0.336 0.000 2.746 32 T HA -0.095 4.072 4.350 -0.305 0.000 0.267 32 T C 2.577 177.121 174.700 -0.259 0.000 1.039 32 T CA 2.484 64.356 62.100 -0.379 0.000 1.142 32 T CB -0.566 68.150 68.868 -0.253 0.000 0.866 32 T HN 0.767 nan 8.240 nan 0.000 0.444 33 Q N 0.814 120.567 119.800 -0.078 0.000 2.061 33 Q HA 0.073 4.230 4.340 -0.305 0.000 0.204 33 Q C 2.550 178.545 176.000 -0.009 0.000 0.984 33 Q CA 2.057 57.881 55.803 0.035 0.000 0.846 33 Q CB -1.317 27.440 28.738 0.032 0.000 0.902 33 Q HN 0.681 nan 8.270 nan 0.000 0.421 34 A N -0.083 122.690 122.820 -0.079 0.000 1.969 34 A HA 0.051 4.188 4.320 -0.305 0.000 0.218 34 A C 2.571 180.081 177.584 -0.124 0.000 1.169 34 A CA 1.635 53.622 52.037 -0.084 0.000 0.635 34 A CB -0.457 18.487 19.000 -0.092 0.000 0.810 34 A HN 0.540 nan 8.150 nan 0.000 0.445 35 V N -1.022 118.747 119.914 -0.241 0.000 2.295 35 V HA -0.231 3.706 4.120 -0.305 0.000 0.246 35 V C 2.316 178.276 176.094 -0.222 0.000 1.049 35 V CA 2.034 64.142 62.300 -0.321 0.000 1.024 35 V CB -0.989 30.499 31.823 -0.559 0.000 0.648 35 V HN 0.543 nan 8.190 nan 0.000 0.447 36 F N -0.066 119.830 119.950 -0.090 0.000 2.113 36 F HA -0.138 4.206 4.527 -0.305 0.000 0.297 36 F C 2.612 178.380 175.800 -0.054 0.000 1.103 36 F CA 1.393 59.355 58.000 -0.064 0.000 1.248 36 F CB -1.095 37.884 39.000 -0.035 0.000 0.999 36 F HN 0.097 nan 8.300 nan 0.000 0.475 37 Q N 1.363 121.245 119.800 0.137 0.000 2.045 37 Q HA -0.253 3.904 4.340 -0.305 0.000 0.206 37 Q C 2.149 178.161 176.000 0.018 0.000 0.991 37 Q CA 1.896 57.733 55.803 0.057 0.000 0.851 37 Q CB -0.432 28.323 28.738 0.027 0.000 0.911 37 Q HN 0.347 nan 8.270 nan 0.000 0.418 38 K N -0.207 120.185 120.400 -0.014 0.000 2.113 38 K HA -0.170 3.967 4.320 -0.305 0.000 0.208 38 K C 2.323 178.904 176.600 -0.032 0.000 1.047 38 K CA 1.519 57.782 56.287 -0.039 0.000 0.928 38 K CB -0.142 32.313 32.500 -0.075 0.000 0.716 38 K HN 0.106 nan 8.250 nan 0.000 0.446 39 R N 1.051 121.548 120.500 -0.005 0.000 2.055 39 R HA -0.146 4.011 4.340 -0.305 0.000 0.226 39 R C 2.433 178.736 176.300 0.004 0.000 1.135 39 R CA 1.747 57.847 56.100 -0.000 0.000 0.959 39 R CB -0.053 30.279 30.300 0.053 0.000 0.854 39 R HN 0.361 nan 8.270 nan 0.000 0.431 40 Q N -0.420 119.395 119.800 0.026 0.000 2.135 40 Q HA -0.093 4.064 4.340 -0.305 0.000 0.204 40 Q C 1.677 177.673 176.000 -0.006 0.000 0.981 40 Q CA 1.709 57.517 55.803 0.008 0.000 0.856 40 Q CB -0.347 28.397 28.738 0.011 0.000 0.902 40 Q HN 0.285 nan 8.270 nan 0.000 0.425 41 A N 1.010 123.824 122.820 -0.009 0.000 2.168 41 A HA 0.266 4.403 4.320 -0.305 0.000 0.215 41 A C 1.673 179.238 177.584 -0.032 0.000 1.152 41 A CA 0.787 52.813 52.037 -0.018 0.000 0.716 41 A CB -0.747 18.242 19.000 -0.018 0.000 0.794 41 A HN 0.815 nan 8.150 nan 0.000 0.465 42 G N -0.383 108.390 108.800 -0.045 0.000 2.182 42 G HA2 -0.212 3.565 3.960 -0.305 0.000 0.248 42 G HA3 -0.212 3.565 3.960 -0.305 0.000 0.248 42 G C -0.259 174.576 174.900 -0.108 0.000 1.042 42 G CA 0.223 45.278 45.100 -0.075 0.000 0.775 42 G HN 0.665 nan 8.290 nan 0.000 0.501 43 E N 0.216 120.361 120.200 -0.091 0.000 2.282 43 E HA 0.350 4.517 4.350 -0.305 0.000 0.247 43 E C 0.545 177.078 176.600 -0.111 0.000 1.113 43 E CA -0.491 55.855 56.400 -0.091 0.000 1.095 43 E CB 0.355 30.017 29.700 -0.063 0.000 1.328 43 E HN 0.440 nan 8.360 nan 0.000 0.463 44 L N 3.703 124.821 121.223 -0.175 0.000 2.391 44 L HA 0.095 4.252 4.340 -0.305 0.000 0.249 44 L C -0.003 176.831 176.870 -0.061 0.000 1.308 44 L CA -0.119 54.623 54.840 -0.164 0.000 1.209 44 L CB -0.893 40.975 42.059 -0.318 0.000 1.401 44 L HN 0.381 nan 8.230 nan 0.000 0.416 45 D N -1.752 118.621 120.400 -0.046 0.000 2.801 45 D HA 0.199 4.656 4.640 -0.305 0.000 0.277 45 D C 0.512 176.789 176.300 -0.039 0.000 1.125 45 D CA -0.737 53.255 54.000 -0.014 0.000 1.102 45 D CB 0.599 41.390 40.800 -0.015 0.000 1.400 45 D HN -0.038 nan 8.370 nan 0.000 0.601 46 E N -0.622 119.555 120.200 -0.038 0.000 2.358 46 E HA -0.012 4.155 4.350 -0.305 0.000 0.195 46 E C 1.733 178.283 176.600 -0.084 0.000 1.010 46 E CA 1.029 57.395 56.400 -0.057 0.000 0.856 46 E CB -0.152 29.522 29.700 -0.043 0.000 0.795 46 E HN 0.443 nan 8.360 nan 0.000 0.504 47 S N 0.014 115.666 115.700 -0.079 0.000 2.402 47 S HA -0.109 4.178 4.470 -0.305 0.000 0.229 47 S C 2.075 176.600 174.600 -0.126 0.000 1.021 47 S CA 0.753 58.897 58.200 -0.092 0.000 0.974 47 S CB -0.405 62.749 63.200 -0.076 0.000 0.800 47 S HN 0.107 nan 8.310 nan 0.000 0.484 48 V N 1.941 121.775 119.914 -0.133 0.000 2.548 48 V HA 0.006 3.943 4.120 -0.305 0.000 0.249 48 V C 2.400 178.363 176.094 -0.217 0.000 1.055 48 V CA 1.211 63.405 62.300 -0.175 0.000 1.065 48 V CB -0.792 30.935 31.823 -0.160 0.000 0.681 48 V HN 0.458 nan 8.190 nan 0.000 0.462 49 L N -0.602 120.502 121.223 -0.198 0.000 2.072 49 L HA -0.086 4.071 4.340 -0.305 0.000 0.205 49 L C 2.724 179.417 176.870 -0.295 0.000 1.079 49 L CA 1.283 55.969 54.840 -0.256 0.000 0.752 49 L CB -0.567 41.369 42.059 -0.205 0.000 0.906 49 L HN 0.296 nan 8.230 nan 0.000 0.436 50 E N 0.736 120.805 120.200 -0.218 0.000 2.051 50 E HA -0.193 3.974 4.350 -0.305 0.000 0.192 50 E C 2.337 178.818 176.600 -0.198 0.000 0.991 50 E CA 1.338 57.623 56.400 -0.192 0.000 0.799 50 E CB -0.126 29.494 29.700 -0.134 0.000 0.748 50 E HN 0.438 nan 8.360 nan 0.000 0.449 51 L N 0.575 121.677 121.223 -0.201 0.000 2.093 51 L HA -0.169 3.988 4.340 -0.305 0.000 0.208 51 L C 2.710 179.418 176.870 -0.270 0.000 1.085 51 L CA 1.743 56.454 54.840 -0.215 0.000 0.755 51 L CB -0.598 41.330 42.059 -0.218 0.000 0.904 51 L HN 0.247 nan 8.230 nan 0.000 0.435 52 T N -4.293 110.066 114.554 -0.325 0.000 2.904 52 T HA -0.166 4.001 4.350 -0.305 0.000 0.267 52 T C 2.087 176.585 174.700 -0.337 0.000 1.059 52 T CA 1.069 62.936 62.100 -0.389 0.000 1.137 52 T CB -0.332 68.261 68.868 -0.459 0.000 0.879 52 T HN 0.308 nan 8.240 nan 0.000 0.467 53 S N 1.883 117.362 115.700 -0.368 0.000 2.374 53 S HA -0.309 3.978 4.470 -0.305 0.000 0.227 53 S C 2.242 176.820 174.600 -0.037 0.000 1.037 53 S CA 1.816 59.830 58.200 -0.311 0.000 1.024 53 S CB -0.624 62.349 63.200 -0.378 0.000 0.861 53 S HN 0.744 nan 8.310 nan 0.000 0.456 54 Q N 0.029 119.773 119.800 -0.094 0.000 2.046 54 Q HA 0.030 4.187 4.340 -0.305 0.000 0.200 54 Q C 2.304 178.296 176.000 -0.014 0.000 0.975 54 Q CA 1.823 57.602 55.803 -0.040 0.000 0.836 54 Q CB -0.297 28.400 28.738 -0.068 0.000 0.896 54 Q HN 0.630 nan 8.270 nan 0.000 0.428 55 I N 0.230 120.750 120.570 -0.084 0.000 2.333 55 I HA -0.208 3.779 4.170 -0.305 0.000 0.246 55 I C 2.011 178.138 176.117 0.017 0.000 1.106 55 I CA 0.865 62.145 61.300 -0.033 0.000 1.411 55 I CB -0.072 37.799 38.000 -0.216 0.000 1.082 55 I HN 0.117 nan 8.210 nan 0.000 0.420 56 L N 0.406 121.569 121.223 -0.101 0.000 2.201 56 L HA -0.076 4.081 4.340 -0.305 0.000 0.212 56 L C 2.563 179.418 176.870 -0.025 0.000 1.105 56 L CA 1.136 55.882 54.840 -0.158 0.000 0.775 56 L CB -0.919 40.867 42.059 -0.455 0.000 0.913 56 L HN 0.353 nan 8.230 nan 0.000 0.440 57 G N -0.332 108.493 108.800 0.041 0.000 2.421 57 G HA2 -0.249 3.528 3.960 -0.305 0.000 0.216 57 G HA3 -0.249 3.528 3.960 -0.305 0.000 0.216 57 G C 1.713 176.630 174.900 0.029 0.000 1.171 57 G CA 0.750 45.864 45.100 0.024 0.000 0.775 57 G HN 0.458 nan 8.290 nan 0.000 0.543 58 A N -0.304 122.552 122.820 0.060 0.000 2.014 58 A HA 0.133 4.270 4.320 -0.305 0.000 0.218 58 A C 1.292 178.918 177.584 0.071 0.000 1.163 58 A CA 1.273 53.347 52.037 0.062 0.000 0.652 58 A CB -0.035 19.014 19.000 0.082 0.000 0.808 58 A HN 0.368 nan 8.150 nan 0.000 0.449 59 N N -1.290 117.476 118.700 0.110 0.000 2.710 59 N HA 0.265 4.822 4.740 -0.305 0.000 0.244 59 N C -2.917 172.687 175.510 0.157 0.000 1.321 59 N CA -1.535 51.597 53.050 0.137 0.000 0.758 59 N CB 1.162 39.762 38.487 0.189 0.000 1.284 59 N HN -0.123 nan 8.380 nan 0.000 0.530 60 P HA 0.148 nan 4.420 nan 0.000 0.245 60 P C 0.037 177.581 177.300 0.407 0.000 1.212 60 P CA 0.500 63.769 63.100 0.282 0.000 0.774 60 P CB 0.433 32.314 31.700 0.303 0.000 0.999 61 D N -1.263 119.308 120.400 0.286 0.000 2.349 61 D HA 0.006 4.463 4.640 -0.305 0.000 0.224 61 D C 0.067 176.565 176.300 0.331 0.000 1.029 61 D CA 0.092 54.266 54.000 0.289 0.000 0.879 61 D CB -0.540 40.379 40.800 0.199 0.000 0.906 61 D HN 0.268 nan 8.370 nan 0.000 0.528 62 F N 1.147 121.174 119.950 0.127 0.000 2.567 62 F HA 0.284 4.628 4.527 -0.305 0.000 0.352 62 F C 1.497 177.339 175.800 0.071 0.000 1.229 62 F CA -0.959 57.089 58.000 0.080 0.000 1.228 62 F CB 0.544 39.565 39.000 0.035 0.000 1.568 62 F HN -0.091 nan 8.300 nan 0.000 0.634 63 A N 2.736 125.828 122.820 0.453 0.000 1.908 63 A HA -0.206 3.931 4.320 -0.305 0.000 0.218 63 A C 2.136 179.840 177.584 0.200 0.000 1.181 63 A CA 2.385 54.639 52.037 0.361 0.000 0.627 63 A CB -0.919 18.249 19.000 0.281 0.000 0.818 63 A HN 0.652 nan 8.150 nan 0.000 0.445 64 T N 0.597 115.253 114.554 0.170 0.000 2.737 64 T HA -0.134 4.033 4.350 -0.305 0.000 0.269 64 T C 1.711 176.291 174.700 -0.200 0.000 1.040 64 T CA 1.509 63.636 62.100 0.045 0.000 1.142 64 T CB -0.374 68.621 68.868 0.212 0.000 0.861 64 T HN 0.404 nan 8.240 nan 0.000 0.456 65 L N -1.284 119.618 121.223 -0.535 0.000 2.109 65 L HA -0.013 4.144 4.340 -0.305 0.000 0.207 65 L C 2.401 178.966 176.870 -0.508 0.000 1.086 65 L CA 1.218 55.657 54.840 -0.668 0.000 0.760 65 L CB -0.606 40.857 42.059 -0.994 0.000 0.910 65 L HN 0.398 nan 8.230 nan 0.000 0.437 66 W N 0.828 121.964 121.300 -0.275 0.000 2.342 66 W HA -0.190 4.287 4.660 -0.305 0.000 0.297 66 W C 2.489 178.818 176.519 -0.317 0.000 1.213 66 W CA 0.478 57.618 57.345 -0.342 0.000 1.251 66 W CB -0.415 28.898 29.460 -0.245 0.000 1.136 66 W HN 0.229 nan 8.180 nan 0.000 0.526 67 N N -0.044 118.652 118.700 -0.007 0.000 2.058 67 N HA -0.158 4.399 4.740 -0.305 0.000 0.191 67 N C 1.565 177.011 175.510 -0.106 0.000 1.037 67 N CA 1.907 54.924 53.050 -0.055 0.000 0.848 67 N CB -1.304 37.179 38.487 -0.007 0.000 1.021 67 N HN 0.111 nan 8.380 nan 0.000 0.422 68 C N 1.222 120.440 119.300 -0.136 0.000 2.401 68 C HA -0.091 4.186 4.460 -0.305 0.000 0.276 68 C C 2.651 177.552 174.990 -0.147 0.000 1.233 68 C CA 0.508 59.437 59.018 -0.148 0.000 1.753 68 C CB -1.055 26.555 27.740 -0.217 0.000 2.029 68 C HN 0.470 nan 8.230 nan 0.000 0.478 69 R N 0.382 120.771 120.500 -0.185 0.000 2.081 69 R HA -0.096 4.061 4.340 -0.305 0.000 0.235 69 R C 2.500 178.770 176.300 -0.049 0.000 1.131 69 R CA 1.248 57.268 56.100 -0.133 0.000 0.960 69 R CB -0.339 29.857 30.300 -0.173 0.000 0.856 69 R HN 0.608 nan 8.270 nan 0.000 0.436 70 R N 0.798 121.215 120.500 -0.138 0.000 2.091 70 R HA -0.160 3.997 4.340 -0.305 0.000 0.238 70 R C 2.165 178.441 176.300 -0.040 0.000 1.136 70 R CA 1.566 57.480 56.100 -0.310 0.000 0.959 70 R CB -0.238 29.601 30.300 -0.769 0.000 0.856 70 R HN 0.395 nan 8.270 nan 0.000 0.437 71 E N 0.246 120.423 120.200 -0.039 0.000 2.085 71 E HA -0.190 3.977 4.350 -0.305 0.000 0.194 71 E C 2.142 178.781 176.600 0.065 0.000 0.994 71 E CA 1.708 58.124 56.400 0.026 0.000 0.801 71 E CB -0.152 29.541 29.700 -0.012 0.000 0.743 71 E HN 0.275 nan 8.360 nan 0.000 0.453 72 V N 0.000 119.932 119.914 0.030 0.000 2.379 72 V HA -0.189 3.748 4.120 -0.305 0.000 0.245 72 V C 2.013 178.183 176.094 0.127 0.000 1.044 72 V CA 1.344 63.678 62.300 0.055 0.000 1.036 72 V CB -0.437 31.381 31.823 -0.010 0.000 0.664 72 V HN 0.188 nan 8.190 nan 0.000 0.453 73 L N -0.145 121.162 121.223 0.141 0.000 2.027 73 L HA -0.177 3.980 4.340 -0.305 0.000 0.206 73 L C 3.015 180.012 176.870 0.212 0.000 1.074 73 L CA 2.269 57.223 54.840 0.190 0.000 0.745 73 L CB -0.798 41.432 42.059 0.284 0.000 0.898 73 L HN 0.354 nan 8.230 nan 0.000 0.433 74 Q N -0.945 119.016 119.800 0.268 0.000 2.077 74 Q HA -0.291 3.866 4.340 -0.305 0.000 0.206 74 Q C 2.272 178.371 176.000 0.165 0.000 0.989 74 Q CA 1.960 57.903 55.803 0.232 0.000 0.853 74 Q CB -0.362 28.533 28.738 0.260 0.000 0.907 74 Q HN 0.545 nan 8.270 nan 0.000 0.418 75 H N 0.732 119.850 119.070 0.080 0.000 2.293 75 H HA -0.100 4.273 4.556 -0.305 0.000 0.300 75 H C 2.081 177.433 175.328 0.039 0.000 1.082 75 H CA 1.446 57.524 56.048 0.050 0.000 1.308 75 H CB -0.066 29.717 29.762 0.034 0.000 1.375 75 H HN 0.207 nan 8.280 nan 0.000 0.495 76 L N 0.802 122.075 121.223 0.082 0.000 2.127 76 L HA -0.159 3.998 4.340 -0.305 0.000 0.211 76 L C 2.701 179.552 176.870 -0.031 0.000 1.089 76 L CA 1.187 56.038 54.840 0.019 0.000 0.757 76 L CB -0.494 41.606 42.059 0.068 0.000 0.899 76 L HN 0.377 nan 8.230 nan 0.000 0.434 77 E N 0.301 120.498 120.200 -0.004 0.000 2.267 77 E HA -0.230 3.937 4.350 -0.305 0.000 0.197 77 E C 1.872 178.444 176.600 -0.048 0.000 0.998 77 E CA 1.791 58.183 56.400 -0.012 0.000 0.830 77 E CB 0.117 29.827 29.700 0.015 0.000 0.751 77 E HN 0.579 nan 8.360 nan 0.000 0.491 78 T N -3.372 111.122 114.554 -0.100 0.000 3.060 78 T HA 0.142 4.309 4.350 -0.305 0.000 0.249 78 T C 1.148 175.761 174.700 -0.144 0.000 1.079 78 T CA -0.040 61.987 62.100 -0.121 0.000 1.013 78 T CB 0.167 68.942 68.868 -0.155 0.000 0.975 78 T HN 0.069 nan 8.240 nan 0.000 0.518 79 E N 0.269 120.375 120.200 -0.156 0.000 2.538 79 E HA 0.276 4.443 4.350 -0.305 0.000 0.207 79 E C -0.179 176.387 176.600 -0.056 0.000 1.002 79 E CA -0.116 56.218 56.400 -0.110 0.000 0.952 79 E CB 0.738 30.365 29.700 -0.122 0.000 1.031 79 E HN 0.453 nan 8.360 nan 0.000 0.476 80 K N 0.942 121.314 120.400 -0.047 0.000 2.443 80 K HA 0.330 4.467 4.320 -0.305 0.000 0.251 80 K C -0.301 176.284 176.600 -0.025 0.000 0.972 80 K CA -0.626 55.644 56.287 -0.028 0.000 0.833 80 K CB 2.134 34.623 32.500 -0.019 0.000 1.317 80 K HN -0.053 nan 8.250 nan 0.000 0.441 81 S N 0.823 116.511 115.700 -0.019 0.000 2.584 81 S HA 0.099 4.386 4.470 -0.305 0.000 0.270 81 S C -1.627 172.963 174.600 -0.018 0.000 1.346 81 S CA -0.932 57.257 58.200 -0.018 0.000 1.018 81 S CB 0.397 63.588 63.200 -0.015 0.000 0.899 81 S HN 0.446 nan 8.310 nan 0.000 0.542 82 P HA -0.159 nan 4.420 nan 0.000 0.216 82 P C 1.345 178.633 177.300 -0.020 0.000 1.153 82 P CA 1.301 64.388 63.100 -0.021 0.000 0.848 82 P CB 0.054 31.741 31.700 -0.023 0.000 0.787 83 E N 0.432 120.621 120.200 -0.018 0.000 2.070 83 E HA -0.230 3.937 4.350 -0.305 0.000 0.197 83 E C 2.090 178.682 176.600 -0.013 0.000 1.004 83 E CA 1.313 57.703 56.400 -0.016 0.000 0.805 83 E CB -0.241 29.451 29.700 -0.014 0.000 0.744 83 E HN 0.278 nan 8.360 nan 0.000 0.451 84 E N -0.404 119.788 120.200 -0.012 0.000 2.110 84 E HA -0.126 4.041 4.350 -0.305 0.000 0.193 84 E C 2.181 178.778 176.600 -0.005 0.000 0.988 84 E CA 1.122 57.517 56.400 -0.008 0.000 0.804 84 E CB 0.062 29.757 29.700 -0.009 0.000 0.745 84 E HN 0.141 nan 8.360 nan 0.000 0.458 85 S N 0.326 116.022 115.700 -0.006 0.000 2.425 85 S HA -0.009 4.278 4.470 -0.305 0.000 0.225 85 S C 2.025 176.622 174.600 -0.004 0.000 1.024 85 S CA 0.581 58.781 58.200 -0.001 0.000 0.951 85 S CB 0.053 63.251 63.200 -0.004 0.000 0.796 85 S HN 0.341 nan 8.310 nan 0.000 0.498 86 A N 2.182 124.994 122.820 -0.014 0.000 1.884 86 A HA -0.114 4.023 4.320 -0.305 0.000 0.219 86 A C 2.378 179.956 177.584 -0.010 0.000 1.197 86 A CA 2.056 54.082 52.037 -0.019 0.000 0.637 86 A CB -1.354 17.632 19.000 -0.023 0.000 0.827 86 A HN 0.533 nan 8.150 nan 0.000 0.450 87 A N -0.661 122.155 122.820 -0.007 0.000 1.883 87 A HA -0.114 4.023 4.320 -0.305 0.000 0.217 87 A C 2.232 179.820 177.584 0.007 0.000 1.186 87 A CA 1.654 53.690 52.037 -0.002 0.000 0.624 87 A CB -0.682 18.316 19.000 -0.003 0.000 0.822 87 A HN 0.507 nan 8.150 nan 0.000 0.444 88 L N -0.083 121.146 121.223 0.010 0.000 2.079 88 L HA -0.200 3.957 4.340 -0.305 0.000 0.210 88 L C 2.738 179.632 176.870 0.040 0.000 1.081 88 L CA 1.735 56.589 54.840 0.023 0.000 0.752 88 L CB -0.453 41.623 42.059 0.029 0.000 0.896 88 L HN 0.518 nan 8.230 nan 0.000 0.433 89 V N -3.323 116.609 119.914 0.031 0.000 2.379 89 V HA -0.198 3.739 4.120 -0.305 0.000 0.245 89 V C 2.332 178.445 176.094 0.032 0.000 1.044 89 V CA 1.243 63.564 62.300 0.036 0.000 1.036 89 V CB -0.677 31.145 31.823 -0.001 0.000 0.664 89 V HN 0.327 nan 8.190 nan 0.000 0.453 90 K N 1.222 121.631 120.400 0.015 0.000 2.074 90 K HA -0.099 4.038 4.320 -0.305 0.000 0.209 90 K C 2.382 179.006 176.600 0.040 0.000 1.048 90 K CA 1.835 58.132 56.287 0.017 0.000 0.926 90 K CB -0.595 31.908 32.500 0.004 0.000 0.713 90 K HN 0.623 nan 8.250 nan 0.000 0.444 91 A N 0.926 123.774 122.820 0.046 0.000 1.969 91 A HA -0.178 3.959 4.320 -0.305 0.000 0.218 91 A C 1.986 179.643 177.584 0.121 0.000 1.169 91 A CA 1.510 53.586 52.037 0.065 0.000 0.635 91 A CB -0.276 18.745 19.000 0.034 0.000 0.810 91 A HN 0.230 nan 8.150 nan 0.000 0.445 92 E N 0.236 120.513 120.200 0.129 0.000 2.072 92 E HA -0.097 4.070 4.350 -0.305 0.000 0.191 92 E C 1.859 178.591 176.600 0.220 0.000 0.985 92 E CA 1.016 57.550 56.400 0.223 0.000 0.801 92 E CB -0.359 29.469 29.700 0.214 0.000 0.750 92 E HN 0.599 nan 8.360 nan 0.000 0.452 93 L N -0.541 120.751 121.223 0.115 0.000 2.012 93 L HA -0.154 4.003 4.340 -0.305 0.000 0.210 93 L C 2.449 179.354 176.870 0.058 0.000 1.073 93 L CA 1.495 56.370 54.840 0.059 0.000 0.748 93 L CB -0.863 41.211 42.059 0.024 0.000 0.891 93 L HN 0.331 nan 8.230 nan 0.000 0.431 94 G N -0.603 108.246 108.800 0.082 0.000 2.418 94 G HA2 -0.329 3.448 3.960 -0.305 0.000 0.217 94 G HA3 -0.329 3.448 3.960 -0.305 0.000 0.217 94 G C 1.458 176.426 174.900 0.113 0.000 1.158 94 G CA 0.602 45.747 45.100 0.076 0.000 0.771 94 G HN 0.287 nan 8.290 nan 0.000 0.545 95 F N 1.377 121.343 119.950 0.028 0.000 2.095 95 F HA -0.044 4.301 4.527 -0.304 0.000 0.298 95 F C 2.437 178.268 175.800 0.052 0.000 1.104 95 F CA 1.253 59.277 58.000 0.040 0.000 1.232 95 F CB -0.469 38.569 39.000 0.062 0.000 0.987 95 F HN 0.064 nan 8.300 nan 0.000 0.475 96 L N 0.143 121.338 121.223 -0.046 0.000 2.013 96 L HA -0.262 3.895 4.340 -0.305 0.000 0.212 96 L C 2.477 179.172 176.870 -0.292 0.000 1.073 96 L CA 2.034 56.753 54.840 -0.202 0.000 0.753 96 L CB -0.750 41.243 42.059 -0.111 0.000 0.890 96 L HN 0.204 nan 8.230 nan 0.000 0.432 97 E N -0.494 119.597 120.200 -0.182 0.000 2.077 97 E HA -0.214 3.953 4.350 -0.305 0.000 0.193 97 E C 2.281 178.821 176.600 -0.101 0.000 0.989 97 E CA 1.529 57.848 56.400 -0.134 0.000 0.800 97 E CB -0.132 29.546 29.700 -0.036 0.000 0.746 97 E HN 0.542 nan 8.360 nan 0.000 0.452 98 S N 0.274 115.906 115.700 -0.113 0.000 2.399 98 S HA -0.173 4.114 4.470 -0.305 0.000 0.231 98 S C 2.201 176.698 174.600 -0.171 0.000 1.022 98 S CA 1.063 59.200 58.200 -0.105 0.000 0.983 98 S CB -0.549 62.614 63.200 -0.062 0.000 0.803 98 S HN 0.301 nan 8.310 nan 0.000 0.480 99 C N 1.070 120.183 119.300 -0.311 0.000 2.466 99 C HA 0.260 4.537 4.460 -0.305 0.000 0.278 99 C C 2.689 177.557 174.990 -0.202 0.000 1.288 99 C CA 0.324 59.170 59.018 -0.288 0.000 1.722 99 C CB -1.537 25.982 27.740 -0.368 0.000 2.017 99 C HN 0.600 nan 8.230 nan 0.000 0.488 100 L N 0.396 121.458 121.223 -0.267 0.000 2.079 100 L HA -0.181 3.976 4.340 -0.305 0.000 0.210 100 L C 2.820 179.729 176.870 0.065 0.000 1.081 100 L CA 1.501 56.179 54.840 -0.269 0.000 0.752 100 L CB -0.609 41.097 42.059 -0.588 0.000 0.896 100 L HN 0.385 nan 8.230 nan 0.000 0.433 101 R N -0.872 119.680 120.500 0.087 0.000 2.120 101 R HA -0.117 4.040 4.340 -0.305 0.000 0.234 101 R C 2.123 178.425 176.300 0.004 0.000 1.123 101 R CA 1.087 57.215 56.100 0.046 0.000 0.975 101 R CB -0.259 30.032 30.300 -0.015 0.000 0.866 101 R HN 0.234 nan 8.270 nan 0.000 0.446 102 V N 0.591 120.494 119.914 -0.019 0.000 2.331 102 V HA -0.069 3.868 4.120 -0.305 0.000 0.242 102 V C 0.677 176.767 176.094 -0.007 0.000 1.034 102 V CA 0.984 63.272 62.300 -0.019 0.000 1.027 102 V CB -0.297 31.508 31.823 -0.030 0.000 0.667 102 V HN 0.254 nan 8.190 nan 0.000 0.457 103 N N 0.777 119.465 118.700 -0.019 0.000 2.682 103 N HA 0.261 4.818 4.740 -0.305 0.000 0.252 103 N C -2.073 173.415 175.510 -0.036 0.000 1.081 103 N CA -2.127 50.914 53.050 -0.014 0.000 0.844 103 N CB 1.815 40.297 38.487 -0.009 0.000 1.167 103 N HN 0.065 nan 8.380 nan 0.000 0.523 104 P HA -0.009 nan 4.420 nan 0.000 0.234 104 P C -0.251 177.112 177.300 0.104 0.000 1.167 104 P CA 0.852 64.030 63.100 0.130 0.000 0.763 104 P CB 0.321 32.198 31.700 0.294 0.000 0.835 105 K N -0.497 119.852 120.400 -0.085 0.000 2.896 105 K HA 0.239 4.376 4.320 -0.305 0.000 0.210 105 K C 0.018 176.272 176.600 -0.577 0.000 1.116 105 K CA -0.125 55.928 56.287 -0.390 0.000 1.050 105 K CB 0.641 33.056 32.500 -0.142 0.000 0.812 105 K HN -0.141 nan 8.250 nan 0.000 0.462 106 S N -0.172 115.305 115.700 -0.372 0.000 2.437 106 S HA 0.219 4.506 4.470 -0.305 0.000 0.305 106 S C 0.733 175.230 174.600 -0.170 0.000 1.109 106 S CA -0.615 57.474 58.200 -0.185 0.000 1.099 106 S CB 0.424 63.609 63.200 -0.026 0.000 1.004 106 S HN 0.293 nan 8.310 nan 0.000 0.475 107 Y N 3.659 123.949 120.300 -0.017 0.000 2.165 107 Y HA -0.048 4.319 4.550 -0.306 0.000 0.286 107 Y C 2.513 178.442 175.900 0.048 0.000 1.155 107 Y CA 1.920 60.083 58.100 0.104 0.000 1.164 107 Y CB -0.592 37.964 38.460 0.160 0.000 0.978 107 Y HN 0.816 nan 8.280 nan 0.000 0.513 108 G N -1.491 107.392 108.800 0.139 0.000 2.408 108 G HA2 -0.190 3.587 3.960 -0.305 0.000 0.217 108 G HA3 -0.190 3.587 3.960 -0.305 0.000 0.217 108 G C 1.703 176.170 174.900 -0.722 0.000 1.150 108 G CA 1.429 46.438 45.100 -0.151 0.000 0.776 108 G HN 0.331 nan 8.290 nan 0.000 0.542 109 T N 0.277 114.493 114.554 -0.564 0.000 2.674 109 T HA -0.158 4.009 4.350 -0.305 0.000 0.265 109 T C 2.007 176.326 174.700 -0.636 0.000 1.039 109 T CA 1.292 62.910 62.100 -0.804 0.000 1.150 109 T CB -0.350 68.234 68.868 -0.474 0.000 0.864 109 T HN 0.523 nan 8.240 nan 0.000 0.427 110 W N 0.695 121.745 121.300 -0.415 0.000 2.338 110 W HA -0.118 4.360 4.660 -0.303 0.000 0.304 110 W C 2.566 178.943 176.519 -0.236 0.000 1.212 110 W CA 1.125 58.247 57.345 -0.370 0.000 1.264 110 W CB -0.505 28.781 29.460 -0.290 0.000 1.142 110 W HN 0.418 nan 8.180 nan 0.000 0.512 111 H N -1.455 117.614 119.070 -0.002 0.000 2.387 111 H HA -0.223 4.150 4.556 -0.305 0.000 0.299 111 H C 2.064 177.374 175.328 -0.030 0.000 1.090 111 H CA 2.398 58.442 56.048 -0.006 0.000 1.332 111 H CB -0.543 29.232 29.762 0.021 0.000 1.386 111 H HN 0.128 nan 8.280 nan 0.000 0.516 112 H N 0.248 119.064 119.070 -0.422 0.000 2.319 112 H HA -0.105 4.267 4.556 -0.305 0.000 0.299 112 H C 2.612 177.854 175.328 -0.144 0.000 1.092 112 H CA 2.112 57.921 56.048 -0.397 0.000 1.302 112 H CB -0.126 29.195 29.762 -0.734 0.000 1.373 112 H HN 0.297 nan 8.280 nan 0.000 0.497 113 R N -0.565 119.785 120.500 -0.250 0.000 2.080 113 R HA -0.136 4.021 4.340 -0.305 0.000 0.236 113 R C 2.449 178.760 176.300 0.019 0.000 1.137 113 R CA 1.952 57.946 56.100 -0.177 0.000 0.943 113 R CB -0.755 29.343 30.300 -0.337 0.000 0.846 113 R HN 0.442 nan 8.270 nan 0.000 0.431 114 C N -0.796 118.523 119.300 0.030 0.000 2.413 114 C HA -0.122 4.155 4.460 -0.305 0.000 0.277 114 C C 2.269 177.283 174.990 0.039 0.000 1.265 114 C CA 0.404 59.420 59.018 -0.004 0.000 1.752 114 C CB -1.456 25.988 27.740 -0.494 0.000 1.998 114 C HN 0.753 nan 8.230 nan 0.000 0.489 115 W N 1.265 122.401 121.300 -0.273 0.000 2.379 115 W HA -0.090 4.387 4.660 -0.306 0.000 0.307 115 W C 2.233 178.675 176.519 -0.128 0.000 1.200 115 W CA 1.171 58.388 57.345 -0.213 0.000 1.297 115 W CB -0.585 28.692 29.460 -0.305 0.000 1.140 115 W HN 0.192 nan 8.180 nan 0.000 0.507 116 L N 0.667 121.919 121.223 0.049 0.000 1.955 116 L HA -0.259 3.898 4.340 -0.305 0.000 0.213 116 L C 2.490 179.273 176.870 -0.145 0.000 1.072 116 L CA 1.941 56.724 54.840 -0.094 0.000 0.755 116 L CB -1.362 40.669 42.059 -0.047 0.000 0.888 116 L HN 0.038 nan 8.230 nan 0.000 0.432 117 L N -0.955 120.267 121.223 -0.001 0.000 2.079 117 L HA -0.206 3.951 4.340 -0.305 0.000 0.210 117 L C 2.484 179.377 176.870 0.038 0.000 1.081 117 L CA 1.804 56.645 54.840 0.002 0.000 0.752 117 L CB -1.444 40.744 42.059 0.215 0.000 0.896 117 L HN 0.361 nan 8.230 nan 0.000 0.433 118 S N -0.927 114.866 115.700 0.155 0.000 2.447 118 S HA -0.133 4.154 4.470 -0.305 0.000 0.233 118 S C 2.041 176.613 174.600 -0.047 0.000 1.006 118 S CA 0.860 59.159 58.200 0.165 0.000 0.957 118 S CB -0.095 63.212 63.200 0.178 0.000 0.773 118 S HN 0.374 nan 8.310 nan 0.000 0.507 119 R N -0.127 120.244 120.500 -0.215 0.000 2.173 119 R HA 0.146 4.303 4.340 -0.305 0.000 0.208 119 R C -0.389 175.788 176.300 -0.205 0.000 1.035 119 R CA 0.120 56.040 56.100 -0.301 0.000 1.004 119 R CB 0.034 29.981 30.300 -0.587 0.000 0.917 119 R HN 0.200 nan 8.270 nan 0.000 0.462 120 L N 1.335 122.447 121.223 -0.185 0.000 2.452 120 L HA 0.105 4.262 4.340 -0.305 0.000 0.267 120 L C -1.112 175.680 176.870 -0.130 0.000 1.188 120 L CA -1.269 53.474 54.840 -0.161 0.000 0.821 120 L CB 0.113 42.058 42.059 -0.190 0.000 1.102 120 L HN 0.028 nan 8.230 nan 0.000 0.470 121 P HA -0.100 nan 4.420 nan 0.000 0.216 121 P C -0.291 176.951 177.300 -0.097 0.000 1.153 121 P CA 1.150 64.199 63.100 -0.085 0.000 0.848 121 P CB 0.469 32.127 31.700 -0.069 0.000 0.787 122 E N 0.326 120.447 120.200 -0.132 0.000 2.908 122 E HA 0.236 4.403 4.350 -0.305 0.000 0.291 122 E C -2.373 174.076 176.600 -0.251 0.000 1.154 122 E CA -1.402 54.904 56.400 -0.157 0.000 0.784 122 E CB 1.221 30.858 29.700 -0.106 0.000 1.500 122 E HN 0.290 nan 8.360 nan 0.000 0.382 123 P HA 0.063 nan 4.420 nan 0.000 0.272 123 P C -0.342 176.615 177.300 -0.572 0.000 1.230 123 P CA -0.435 62.283 63.100 -0.636 0.000 0.788 123 P CB 0.756 31.714 31.700 -1.237 0.000 0.949 124 N N 0.701 119.153 118.700 -0.414 0.000 2.645 124 N HA 0.081 4.638 4.740 -0.305 0.000 0.233 124 N C 0.394 175.821 175.510 -0.138 0.000 1.058 124 N CA -0.271 52.646 53.050 -0.221 0.000 0.942 124 N CB -0.206 38.217 38.487 -0.108 0.000 1.210 124 N HN 0.468 nan 8.380 nan 0.000 0.512 125 W N 2.230 123.509 121.300 -0.035 0.000 2.476 125 W HA 0.062 4.539 4.660 -0.304 0.000 0.281 125 W C 2.098 178.587 176.519 -0.050 0.000 1.230 125 W CA 0.295 57.606 57.345 -0.057 0.000 1.287 125 W CB 0.211 29.611 29.460 -0.101 0.000 1.108 125 W HN 0.619 nan 8.180 nan 0.000 0.567 126 A N 1.356 124.286 122.820 0.183 0.000 1.972 126 A HA -0.238 3.898 4.320 -0.305 0.000 0.219 126 A C 1.910 179.541 177.584 0.078 0.000 1.169 126 A CA 1.965 54.058 52.037 0.092 0.000 0.635 126 A CB -0.788 18.245 19.000 0.056 0.000 0.810 126 A HN 0.457 nan 8.150 nan 0.000 0.446 127 R N -0.928 119.621 120.500 0.081 0.000 2.200 127 R HA 0.021 4.178 4.340 -0.305 0.000 0.208 127 R C 1.314 177.687 176.300 0.121 0.000 1.033 127 R CA 1.180 57.325 56.100 0.074 0.000 1.000 127 R CB -0.167 30.159 30.300 0.043 0.000 0.906 127 R HN 0.314 nan 8.270 nan 0.000 0.462 128 E N 1.352 121.661 120.200 0.181 0.000 2.107 128 E HA -0.089 4.078 4.350 -0.305 0.000 0.191 128 E C 2.083 178.816 176.600 0.222 0.000 0.982 128 E CA 0.740 57.311 56.400 0.285 0.000 0.809 128 E CB -0.131 29.834 29.700 0.441 0.000 0.756 128 E HN 0.388 nan 8.360 nan 0.000 0.459 129 L N 1.015 122.308 121.223 0.115 0.000 2.131 129 L HA -0.162 3.995 4.340 -0.305 0.000 0.210 129 L C 2.346 179.218 176.870 0.003 0.000 1.092 129 L CA 1.132 55.973 54.840 0.001 0.000 0.759 129 L CB -0.145 41.879 42.059 -0.059 0.000 0.903 129 L HN 0.090 nan 8.230 nan 0.000 0.435 130 E N -0.098 120.133 120.200 0.051 0.000 2.170 130 E HA -0.156 4.011 4.350 -0.305 0.000 0.191 130 E C 2.172 178.839 176.600 0.111 0.000 0.981 130 E CA 0.457 56.892 56.400 0.058 0.000 0.830 130 E CB 0.019 29.751 29.700 0.052 0.000 0.775 130 E HN 0.447 nan 8.360 nan 0.000 0.470 131 L N 0.460 121.778 121.223 0.158 0.000 2.079 131 L HA -0.248 3.909 4.340 -0.305 0.000 0.210 131 L C 2.273 179.318 176.870 0.292 0.000 1.081 131 L CA 1.411 56.390 54.840 0.232 0.000 0.752 131 L CB -0.172 42.018 42.059 0.217 0.000 0.896 131 L HN 0.162 nan 8.230 nan 0.000 0.433 132 C N -0.238 119.191 119.300 0.216 0.000 2.453 132 C HA -0.045 4.232 4.460 -0.305 0.000 0.277 132 C C 3.092 178.130 174.990 0.081 0.000 1.262 132 C CA 0.565 59.676 59.018 0.155 0.000 1.718 132 C CB -1.317 26.444 27.740 0.036 0.000 2.031 132 C HN 0.731 nan 8.230 nan 0.000 0.480 133 A N 0.644 123.487 122.820 0.039 0.000 1.986 133 A HA -0.232 3.905 4.320 -0.305 0.000 0.220 133 A C 2.244 179.891 177.584 0.104 0.000 1.171 133 A CA 1.632 53.724 52.037 0.092 0.000 0.640 133 A CB -0.530 18.526 19.000 0.093 0.000 0.811 133 A HN 0.691 nan 8.150 nan 0.000 0.451 134 R N -2.185 118.389 120.500 0.123 0.000 2.062 134 R HA -0.023 4.134 4.340 -0.305 0.000 0.229 134 R C 1.795 178.126 176.300 0.052 0.000 1.128 134 R CA 1.468 57.614 56.100 0.077 0.000 0.960 134 R CB -0.407 29.942 30.300 0.082 0.000 0.855 134 R HN 0.552 nan 8.270 nan 0.000 0.432 135 F N 0.747 120.712 119.950 0.026 0.000 2.407 135 F HA -0.027 4.317 4.527 -0.306 0.000 0.299 135 F C 2.018 177.809 175.800 -0.015 0.000 1.097 135 F CA 0.898 58.918 58.000 0.034 0.000 1.422 135 F CB 0.026 39.099 39.000 0.122 0.000 1.067 135 F HN -0.051 nan 8.300 nan 0.000 0.539 136 L N -0.199 121.080 121.223 0.094 0.000 2.341 136 L HA -0.088 4.069 4.340 -0.305 0.000 0.214 136 L C 2.337 179.207 176.870 0.001 0.000 1.115 136 L CA 0.876 55.690 54.840 -0.044 0.000 0.820 136 L CB -0.446 41.471 42.059 -0.236 0.000 0.944 136 L HN 0.239 nan 8.230 nan 0.000 0.452 137 E N 0.516 120.723 120.200 0.011 0.000 2.170 137 E HA -0.108 4.059 4.350 -0.305 0.000 0.191 137 E C 2.153 178.740 176.600 -0.021 0.000 0.981 137 E CA 0.888 57.286 56.400 -0.004 0.000 0.830 137 E CB -0.074 29.623 29.700 -0.005 0.000 0.775 137 E HN 0.295 nan 8.360 nan 0.000 0.470 138 A N 1.306 124.096 122.820 -0.049 0.000 1.858 138 A HA -0.136 4.001 4.320 -0.305 0.000 0.216 138 A C 1.056 178.641 177.584 0.001 0.000 1.190 138 A CA 1.612 53.611 52.037 -0.063 0.000 0.617 138 A CB -0.170 18.730 19.000 -0.167 0.000 0.827 138 A HN 0.333 nan 8.150 nan 0.000 0.443 139 D N -1.698 118.728 120.400 0.043 0.000 2.336 139 D HA 0.403 4.860 4.640 -0.305 0.000 0.248 139 D C 0.011 176.377 176.300 0.109 0.000 1.326 139 D CA -0.329 53.721 54.000 0.083 0.000 0.973 139 D CB 0.851 41.712 40.800 0.103 0.000 1.255 139 D HN 0.212 nan 8.370 nan 0.000 0.558 140 E N 1.311 121.589 120.200 0.131 0.000 2.338 140 E HA -0.037 4.130 4.350 -0.305 0.000 0.197 140 E C 1.175 178.019 176.600 0.408 0.000 1.007 140 E CA 0.762 57.294 56.400 0.219 0.000 0.849 140 E CB 0.253 30.066 29.700 0.189 0.000 0.774 140 E HN 0.214 nan 8.360 nan 0.000 0.506 141 R N 0.729 121.407 120.500 0.297 0.000 2.393 141 R HA 0.132 4.289 4.340 -0.305 0.000 0.244 141 R C 0.131 176.615 176.300 0.306 0.000 0.920 141 R CA -0.152 56.133 56.100 0.308 0.000 1.076 141 R CB -0.484 29.931 30.300 0.192 0.000 1.119 141 R HN 0.056 nan 8.270 nan 0.000 0.524 142 N N 1.943 120.798 118.700 0.258 0.000 2.399 142 N HA -0.074 4.482 4.740 -0.305 0.000 0.259 142 N C 0.932 176.515 175.510 0.122 0.000 1.160 142 N CA -0.244 52.881 53.050 0.125 0.000 0.946 142 N CB 0.177 38.714 38.487 0.083 0.000 1.156 142 N HN 0.136 nan 8.380 nan 0.000 0.489 143 F N 3.549 123.515 119.950 0.026 0.000 2.216 143 F HA -0.086 4.258 4.527 -0.305 0.000 0.300 143 F C 1.670 177.312 175.800 -0.263 0.000 1.085 143 F CA 0.956 58.903 58.000 -0.089 0.000 1.326 143 F CB -0.375 38.493 39.000 -0.221 0.000 1.027 143 F HN 0.468 nan 8.300 nan 0.000 0.497 144 H N -0.253 118.305 119.070 -0.853 0.000 2.387 144 H HA -0.204 4.170 4.556 -0.304 0.000 0.299 144 H C 2.520 177.159 175.328 -1.149 0.000 1.099 144 H CA 1.782 57.218 56.048 -1.021 0.000 1.315 144 H CB -0.898 28.008 29.762 -1.427 0.000 1.380 144 H HN 0.558 nan 8.280 nan 0.000 0.513 145 C N 0.306 119.118 119.300 -0.813 0.000 2.486 145 C HA -0.101 4.176 4.460 -0.305 0.000 0.279 145 C C 2.598 177.383 174.990 -0.341 0.000 1.302 145 C CA 0.022 58.598 59.018 -0.736 0.000 1.720 145 C CB -1.638 25.892 27.740 -0.350 0.000 2.030 145 C HN 0.598 nan 8.230 nan 0.000 0.490 146 W N 1.206 122.385 121.300 -0.202 0.000 2.338 146 W HA -0.117 4.363 4.660 -0.301 0.000 0.304 146 W C 2.356 178.759 176.519 -0.193 0.000 1.212 146 W CA 1.450 58.691 57.345 -0.173 0.000 1.264 146 W CB -0.401 28.977 29.460 -0.137 0.000 1.142 146 W HN 0.346 nan 8.180 nan 0.000 0.512 147 D N -1.304 119.126 120.400 0.049 0.000 2.144 147 D HA -0.215 4.242 4.640 -0.305 0.000 0.200 147 D C 1.709 178.032 176.300 0.038 0.000 0.978 147 D CA 1.261 55.280 54.000 0.032 0.000 0.833 147 D CB -0.692 40.129 40.800 0.036 0.000 0.961 147 D HN 0.170 nan 8.370 nan 0.000 0.470 148 Y N 1.869 122.058 120.300 -0.185 0.000 2.224 148 Y HA -0.141 4.226 4.550 -0.306 0.000 0.289 148 Y C 2.380 178.314 175.900 0.057 0.000 1.146 148 Y CA 1.369 59.433 58.100 -0.060 0.000 1.182 148 Y CB -0.080 38.275 38.460 -0.175 0.000 0.983 148 Y HN -0.192 nan 8.280 nan 0.000 0.524 149 R N 0.052 120.516 120.500 -0.059 0.000 2.096 149 R HA -0.144 4.013 4.340 -0.305 0.000 0.235 149 R C 2.312 178.539 176.300 -0.121 0.000 1.127 149 R CA 1.490 57.513 56.100 -0.128 0.000 0.968 149 R CB -0.086 30.138 30.300 -0.126 0.000 0.861 149 R HN 0.335 nan 8.270 nan 0.000 0.440 150 R N -0.707 119.760 120.500 -0.054 0.000 2.090 150 R HA -0.114 4.043 4.340 -0.305 0.000 0.228 150 R C 2.166 178.430 176.300 -0.060 0.000 1.110 150 R CA 1.382 57.473 56.100 -0.016 0.000 0.973 150 R CB -0.427 29.886 30.300 0.021 0.000 0.869 150 R HN 0.216 nan 8.270 nan 0.000 0.440 151 F N 1.407 121.233 119.950 -0.206 0.000 2.069 151 F HA -0.253 4.090 4.527 -0.306 0.000 0.298 151 F C 1.943 177.461 175.800 -0.470 0.000 1.113 151 F CA 1.529 59.368 58.000 -0.267 0.000 1.214 151 F CB -0.369 38.513 39.000 -0.196 0.000 0.978 151 F HN -0.284 nan 8.300 nan 0.000 0.474 152 V N 0.835 120.346 119.914 -0.672 0.000 2.427 152 V HA -0.267 3.670 4.120 -0.305 0.000 0.248 152 V C 2.813 178.447 176.094 -0.767 0.000 1.051 152 V CA 1.652 63.389 62.300 -0.937 0.000 1.048 152 V CB -1.643 29.863 31.823 -0.528 0.000 0.666 152 V HN 0.548 nan 8.190 nan 0.000 0.456 153 A N 0.171 122.727 122.820 -0.439 0.000 1.908 153 A HA -0.177 3.960 4.320 -0.305 0.000 0.218 153 A C 2.437 179.817 177.584 -0.340 0.000 1.181 153 A CA 2.317 54.175 52.037 -0.298 0.000 0.627 153 A CB -0.804 18.126 19.000 -0.117 0.000 0.818 153 A HN 0.571 nan 8.150 nan 0.000 0.445 154 A N -1.079 121.517 122.820 -0.373 0.000 1.845 154 A HA -0.193 3.944 4.320 -0.305 0.000 0.215 154 A C 2.119 179.421 177.584 -0.469 0.000 1.195 154 A CA 1.673 53.508 52.037 -0.336 0.000 0.616 154 A CB -0.613 18.220 19.000 -0.279 0.000 0.832 154 A HN 0.500 nan 8.150 nan 0.000 0.443 155 Q N -0.551 118.768 119.800 -0.802 0.000 2.135 155 Q HA -0.138 4.019 4.340 -0.305 0.000 0.204 155 Q C 2.072 177.619 176.000 -0.756 0.000 0.981 155 Q CA 1.646 56.902 55.803 -0.912 0.000 0.856 155 Q CB -0.630 27.056 28.738 -1.753 0.000 0.902 155 Q HN 0.662 nan 8.270 nan 0.000 0.425 156 A N -0.001 122.328 122.820 -0.817 0.000 2.278 156 A HA 0.416 4.553 4.320 -0.305 0.000 0.212 156 A C 0.960 178.418 177.584 -0.212 0.000 1.213 156 A CA 0.672 52.471 52.037 -0.397 0.000 0.840 156 A CB -0.192 18.625 19.000 -0.305 0.000 0.866 156 A HN 0.308 nan 8.150 nan 0.000 0.489 157 A N -0.983 121.699 122.820 -0.229 0.000 2.560 157 A HA -0.092 4.045 4.320 -0.305 0.000 0.299 157 A C 0.239 177.755 177.584 -0.113 0.000 1.484 157 A CA 0.738 52.690 52.037 -0.143 0.000 0.749 157 A CB -2.468 16.476 19.000 -0.093 0.000 1.072 157 A HN 0.842 nan 8.150 nan 0.000 0.426 158 V N 0.494 120.329 119.914 -0.131 0.000 2.498 158 V HA 0.538 4.475 4.120 -0.305 0.000 0.279 158 V C 1.127 177.177 176.094 -0.074 0.000 1.048 158 V CA -0.038 62.205 62.300 -0.096 0.000 0.967 158 V CB 1.334 33.094 31.823 -0.104 0.000 0.988 158 V HN 1.488 nan 8.190 nan 0.000 0.473 159 A N 7.826 130.611 122.820 -0.058 0.000 2.425 159 A HA 0.454 4.591 4.320 -0.305 0.000 0.249 159 A C -0.825 176.724 177.584 -0.058 0.000 1.084 159 A CA -1.041 50.963 52.037 -0.054 0.000 0.781 159 A CB 0.057 19.029 19.000 -0.047 0.000 1.019 159 A HN 0.733 nan 8.150 nan 0.000 0.490 160 P HA -0.173 nan 4.420 nan 0.000 0.219 160 P C 1.420 178.665 177.300 -0.092 0.000 1.146 160 P CA 1.782 64.830 63.100 -0.087 0.000 0.808 160 P CB 0.037 31.683 31.700 -0.089 0.000 0.779 161 A N 0.430 123.206 122.820 -0.074 0.000 1.940 161 A HA -0.229 3.908 4.320 -0.305 0.000 0.219 161 A C 2.347 179.910 177.584 -0.035 0.000 1.176 161 A CA 2.135 54.137 52.037 -0.058 0.000 0.631 161 A CB -1.205 17.766 19.000 -0.049 0.000 0.814 161 A HN 0.201 nan 8.150 nan 0.000 0.446 162 E N -0.518 119.667 120.200 -0.025 0.000 2.170 162 E HA -0.077 4.090 4.350 -0.305 0.000 0.191 162 E C 1.880 178.504 176.600 0.041 0.000 0.981 162 E CA 0.773 57.176 56.400 0.006 0.000 0.830 162 E CB -0.068 29.631 29.700 -0.002 0.000 0.775 162 E HN 0.465 nan 8.360 nan 0.000 0.470 163 E N 0.275 120.479 120.200 0.006 0.000 2.160 163 E HA -0.196 3.971 4.350 -0.305 0.000 0.195 163 E C 1.995 178.596 176.600 0.003 0.000 0.991 163 E CA 0.636 57.058 56.400 0.036 0.000 0.810 163 E CB -0.236 29.424 29.700 -0.067 0.000 0.742 163 E HN 0.263 nan 8.360 nan 0.000 0.466 164 L N 0.607 121.785 121.223 -0.075 0.000 2.056 164 L HA -0.063 4.094 4.340 -0.305 0.000 0.207 164 L C 2.209 179.066 176.870 -0.022 0.000 1.078 164 L CA 1.811 56.600 54.840 -0.086 0.000 0.749 164 L CB -0.639 41.370 42.059 -0.082 0.000 0.901 164 L HN 0.041 nan 8.230 nan 0.000 0.433 165 A N -0.968 121.865 122.820 0.023 0.000 1.902 165 A HA -0.283 3.854 4.320 -0.305 0.000 0.217 165 A C 2.271 179.899 177.584 0.072 0.000 1.181 165 A CA 1.800 53.858 52.037 0.035 0.000 0.623 165 A CB -1.212 17.815 19.000 0.046 0.000 0.818 165 A HN 0.516 nan 8.150 nan 0.000 0.443 166 F N 2.198 122.143 119.950 -0.008 0.000 2.161 166 F HA -0.225 4.120 4.527 -0.304 0.000 0.300 166 F C 2.613 178.439 175.800 0.044 0.000 1.089 166 F CA 2.377 60.395 58.000 0.029 0.000 1.282 166 F CB -0.576 38.468 39.000 0.074 0.000 1.010 166 F HN 0.361 nan 8.300 nan 0.000 0.485 167 T N -2.694 111.820 114.554 -0.066 0.000 2.812 167 T HA -0.163 4.004 4.350 -0.305 0.000 0.264 167 T C 1.728 176.244 174.700 -0.307 0.000 1.042 167 T CA 1.245 63.224 62.100 -0.202 0.000 1.140 167 T CB -0.881 67.895 68.868 -0.153 0.000 0.870 167 T HN 0.424 nan 8.240 nan 0.000 0.445 168 D N 2.008 122.271 120.400 -0.229 0.000 2.127 168 D HA -0.184 4.273 4.640 -0.305 0.000 0.190 168 D C 2.236 178.415 176.300 -0.203 0.000 1.000 168 D CA 2.124 55.997 54.000 -0.212 0.000 0.839 168 D CB -0.449 40.282 40.800 -0.116 0.000 0.955 168 D HN 0.447 nan 8.370 nan 0.000 0.446 169 S N -0.159 115.433 115.700 -0.181 0.000 2.378 169 S HA -0.303 3.984 4.470 -0.305 0.000 0.229 169 S C 2.528 177.004 174.600 -0.206 0.000 1.052 169 S CA 2.246 60.347 58.200 -0.166 0.000 1.084 169 S CB -1.465 61.642 63.200 -0.155 0.000 0.950 169 S HN 0.530 nan 8.310 nan 0.000 0.440 170 L N 0.549 121.585 121.223 -0.311 0.000 2.201 170 L HA 0.238 4.395 4.340 -0.305 0.000 0.212 170 L C 2.387 179.151 176.870 -0.177 0.000 1.105 170 L CA 1.626 56.311 54.840 -0.258 0.000 0.775 170 L CB -1.428 40.451 42.059 -0.299 0.000 0.913 170 L HN 0.435 nan 8.230 nan 0.000 0.440 171 I N -0.258 120.176 120.570 -0.227 0.000 2.400 171 I HA -0.168 3.819 4.170 -0.305 0.000 0.248 171 I C 2.922 179.023 176.117 -0.028 0.000 1.109 171 I CA 1.615 62.795 61.300 -0.199 0.000 1.425 171 I CB -0.122 37.591 38.000 -0.478 0.000 1.094 171 I HN 0.571 nan 8.210 nan 0.000 0.425 172 T N -0.301 114.222 114.554 -0.052 0.000 2.812 172 T HA -0.189 3.978 4.350 -0.305 0.000 0.264 172 T C 2.057 176.752 174.700 -0.009 0.000 1.042 172 T CA 1.026 63.133 62.100 0.010 0.000 1.140 172 T CB -0.502 68.358 68.868 -0.014 0.000 0.870 172 T HN 0.368 nan 8.240 nan 0.000 0.445 173 R N 3.171 123.635 120.500 -0.061 0.000 2.127 173 R HA -0.063 4.094 4.340 -0.305 0.000 0.238 173 R C 0.537 176.744 176.300 -0.155 0.000 1.134 173 R CA 1.588 57.633 56.100 -0.090 0.000 0.975 173 R CB -0.660 29.588 30.300 -0.086 0.000 0.865 173 R HN 0.711 nan 8.270 nan 0.000 0.447 174 N N -2.206 116.396 118.700 -0.163 0.000 3.356 174 N HA 0.152 4.709 4.740 -0.305 0.000 0.246 174 N C -0.908 174.545 175.510 -0.096 0.000 1.480 174 N CA -0.879 51.964 53.050 -0.345 0.000 0.877 174 N CB 0.167 38.500 38.487 -0.256 0.000 1.431 174 N HN -0.053 nan 8.380 nan 0.000 0.500 175 F N -0.829 119.135 119.950 0.023 0.000 2.484 175 F HA 0.563 4.914 4.527 -0.295 0.000 0.260 175 F C 1.235 177.070 175.800 0.058 0.000 0.995 175 F CA -0.778 57.248 58.000 0.043 0.000 1.075 175 F CB -0.130 38.906 39.000 0.059 0.000 2.044 175 F HN 0.531 nan 8.300 nan 0.000 0.607 176 S N 0.624 116.516 115.700 0.320 0.000 3.386 176 S HA -0.243 4.044 4.470 -0.305 0.000 0.403 176 S C -0.224 174.496 174.600 0.199 0.000 0.893 176 S CA 0.511 58.843 58.200 0.220 0.000 1.336 176 S CB -1.698 61.608 63.200 0.176 0.000 0.925 176 S HN 0.678 nan 8.310 nan 0.000 0.589 177 N N 1.120 119.943 118.700 0.206 0.000 2.204 177 N HA 0.227 4.784 4.740 -0.305 0.000 0.219 177 N C 0.816 176.418 175.510 0.153 0.000 1.151 177 N CA -0.131 52.991 53.050 0.120 0.000 0.867 177 N CB 0.097 38.626 38.487 0.071 0.000 1.043 177 N HN 0.583 nan 8.380 nan 0.000 0.516 178 Y N 1.371 121.733 120.300 0.103 0.000 2.165 178 Y HA -0.178 4.184 4.550 -0.313 0.000 0.286 178 Y C 2.228 178.112 175.900 -0.027 0.000 1.155 178 Y CA 1.462 59.604 58.100 0.071 0.000 1.164 178 Y CB 0.030 38.478 38.460 -0.019 0.000 0.978 178 Y HN 0.050 nan 8.280 nan 0.000 0.513 179 S N -0.906 114.832 115.700 0.063 0.000 2.402 179 S HA -0.188 4.099 4.470 -0.305 0.000 0.229 179 S C 2.217 176.474 174.600 -0.572 0.000 1.021 179 S CA 1.337 59.359 58.200 -0.296 0.000 0.974 179 S CB -0.529 62.409 63.200 -0.437 0.000 0.800 179 S HN 0.692 nan 8.310 nan 0.000 0.484 180 S N -0.013 115.443 115.700 -0.406 0.000 2.406 180 S HA -0.014 4.273 4.470 -0.305 0.000 0.224 180 S C 1.567 175.903 174.600 -0.440 0.000 1.030 180 S CA 0.191 58.120 58.200 -0.451 0.000 0.958 180 S CB -0.794 62.206 63.200 -0.334 0.000 0.811 180 S HN 0.679 nan 8.310 nan 0.000 0.489 181 W N 1.519 122.600 121.300 -0.366 0.000 2.358 181 W HA -0.019 4.471 4.660 -0.283 0.000 0.303 181 W C 2.713 178.972 176.519 -0.433 0.000 1.208 181 W CA 1.092 58.089 57.345 -0.579 0.000 1.274 181 W CB -0.734 28.287 29.460 -0.731 0.000 1.138 181 W HN 0.541 nan 8.180 nan 0.000 0.515 182 H N -1.349 117.618 119.070 -0.172 0.000 2.319 182 H HA -0.335 4.037 4.556 -0.307 0.000 0.297 182 H C 2.101 177.397 175.328 -0.055 0.000 1.097 182 H CA 2.398 58.368 56.048 -0.129 0.000 1.285 182 H CB -0.882 28.816 29.762 -0.106 0.000 1.368 182 H HN 0.124 nan 8.280 nan 0.000 0.495 183 Y N 1.531 121.591 120.300 -0.401 0.000 2.274 183 Y HA -0.105 4.261 4.550 -0.307 0.000 0.290 183 Y C 2.334 178.090 175.900 -0.241 0.000 1.145 183 Y CA 1.528 59.422 58.100 -0.343 0.000 1.203 183 Y CB -0.322 37.959 38.460 -0.299 0.000 0.984 183 Y HN 0.226 nan 8.280 nan 0.000 0.533 184 R N -0.596 119.815 120.500 -0.149 0.000 2.115 184 R HA -0.107 4.050 4.340 -0.305 0.000 0.226 184 R C 2.592 178.921 176.300 0.049 0.000 1.100 184 R CA 1.292 57.337 56.100 -0.092 0.000 0.980 184 R CB -0.457 29.811 30.300 -0.053 0.000 0.875 184 R HN 0.425 nan 8.270 nan 0.000 0.445 185 S N 0.016 115.715 115.700 -0.001 0.000 2.400 185 S HA -0.179 4.108 4.470 -0.305 0.000 0.232 185 S C 2.025 176.533 174.600 -0.153 0.000 1.025 185 S CA 1.344 59.437 58.200 -0.179 0.000 0.993 185 S CB -0.416 62.412 63.200 -0.620 0.000 0.808 185 S HN 0.385 nan 8.310 nan 0.000 0.478 186 C N 0.387 119.575 119.300 -0.186 0.000 2.551 186 C HA 0.447 4.724 4.460 -0.305 0.000 0.277 186 C C 2.490 177.455 174.990 -0.041 0.000 1.349 186 C CA -0.269 58.692 59.018 -0.095 0.000 1.750 186 C CB -1.305 26.389 27.740 -0.077 0.000 2.058 186 C HN 0.560 nan 8.230 nan 0.000 0.518 187 L N 0.046 121.211 121.223 -0.096 0.000 2.162 187 L HA 0.012 4.169 4.340 -0.305 0.000 0.205 187 L C 2.495 179.352 176.870 -0.022 0.000 1.086 187 L CA 0.941 55.708 54.840 -0.122 0.000 0.778 187 L CB -0.519 41.371 42.059 -0.280 0.000 0.928 187 L HN 0.294 nan 8.230 nan 0.000 0.446 188 L N 0.212 121.477 121.223 0.071 0.000 1.971 188 L HA -0.198 3.959 4.340 -0.305 0.000 0.215 188 L C -0.148 176.829 176.870 0.179 0.000 1.072 188 L CA 1.833 56.772 54.840 0.164 0.000 0.758 188 L CB -1.807 40.420 42.059 0.280 0.000 0.889 188 L HN 0.215 nan 8.230 nan 0.000 0.433 189 P HA -0.197 nan 4.420 nan 0.000 0.218 189 P C 1.380 178.732 177.300 0.086 0.000 1.146 189 P CA 1.313 64.509 63.100 0.160 0.000 0.813 189 P CB -0.010 31.784 31.700 0.158 0.000 0.778 190 Q N -1.256 118.562 119.800 0.029 0.000 2.245 190 Q HA 0.016 4.173 4.340 -0.305 0.000 0.201 190 Q C 2.026 177.972 176.000 -0.090 0.000 0.955 190 Q CA 0.680 56.470 55.803 -0.021 0.000 0.870 190 Q CB -0.396 28.322 28.738 -0.033 0.000 0.945 190 Q HN 0.299 nan 8.270 nan 0.000 0.461 191 L N -0.073 121.044 121.223 -0.177 0.000 2.201 191 L HA -0.129 4.028 4.340 -0.305 0.000 0.212 191 L C 0.080 176.559 176.870 -0.652 0.000 1.105 191 L CA 1.055 55.628 54.840 -0.444 0.000 0.775 191 L CB -0.055 41.634 42.059 -0.617 0.000 0.913 191 L HN 0.329 nan 8.230 nan 0.000 0.440 192 H N -1.619 117.459 119.070 0.013 0.000 2.607 192 H HA 0.268 4.641 4.556 -0.305 0.000 0.248 192 H C -2.433 172.903 175.328 0.014 0.000 1.355 192 H CA -2.023 54.032 56.048 0.010 0.000 1.524 192 H CB 0.156 29.923 29.762 0.008 0.000 1.563 192 H HN -0.087 nan 8.280 nan 0.000 0.509 193 P HA 0.033 nan 4.420 nan 0.000 0.266 193 P C -0.393 176.941 177.300 0.056 0.000 1.215 193 P CA 0.201 63.332 63.100 0.051 0.000 0.763 193 P CB 0.802 32.517 31.700 0.025 0.000 0.806 194 Q N 2.834 122.666 119.800 0.054 0.000 2.423 194 Q HA 0.615 4.772 4.340 -0.305 0.000 0.278 194 Q C -1.937 174.085 176.000 0.037 0.000 1.097 194 Q CA -1.519 54.309 55.803 0.042 0.000 0.809 194 Q CB 1.182 29.944 28.738 0.041 0.000 1.391 194 Q HN 0.424 nan 8.270 nan 0.000 0.428 204 P HA 0.066 nan 4.420 nan 0.000 0.266 204 P C 0.632 177.829 177.300 -0.171 0.000 1.193 204 P CA -0.097 62.879 63.100 -0.207 0.000 0.770 204 P CB 0.835 32.346 31.700 -0.315 0.000 0.836 205 E N 1.970 122.095 120.200 -0.125 0.000 2.110 205 E HA -0.283 3.884 4.350 -0.305 0.000 0.193 205 E C 1.384 177.929 176.600 -0.090 0.000 0.988 205 E CA 1.431 57.769 56.400 -0.103 0.000 0.804 205 E CB -0.135 29.518 29.700 -0.078 0.000 0.745 205 E HN 0.344 nan 8.360 nan 0.000 0.458 206 N N -0.533 118.115 118.700 -0.088 0.000 2.188 206 N HA -0.113 4.444 4.740 -0.305 0.000 0.184 206 N C 1.624 177.098 175.510 -0.060 0.000 1.018 206 N CA 1.077 54.089 53.050 -0.062 0.000 0.858 206 N CB 0.081 38.539 38.487 -0.048 0.000 0.989 206 N HN 0.018 nan 8.380 nan 0.000 0.426 207 V N 0.631 120.482 119.914 -0.105 0.000 2.295 207 V HA -0.187 3.750 4.120 -0.305 0.000 0.246 207 V C 2.243 178.310 176.094 -0.045 0.000 1.049 207 V CA 1.174 63.429 62.300 -0.075 0.000 1.024 207 V CB -0.622 31.087 31.823 -0.189 0.000 0.648 207 V HN 0.291 nan 8.190 nan 0.000 0.447 208 L N -0.324 120.844 121.223 -0.092 0.000 2.013 208 L HA -0.195 3.962 4.340 -0.305 0.000 0.212 208 L C 2.215 179.050 176.870 -0.058 0.000 1.073 208 L CA 1.947 56.727 54.840 -0.100 0.000 0.753 208 L CB -0.578 41.391 42.059 -0.150 0.000 0.890 208 L HN 0.215 nan 8.230 nan 0.000 0.432 209 L N -0.939 120.256 121.223 -0.047 0.000 2.083 209 L HA -0.248 3.909 4.340 -0.305 0.000 0.209 209 L C 2.620 179.492 176.870 0.005 0.000 1.083 209 L CA 1.549 56.376 54.840 -0.021 0.000 0.752 209 L CB -0.555 41.491 42.059 -0.022 0.000 0.899 209 L HN 0.310 nan 8.230 nan 0.000 0.433 210 K N -0.038 120.370 120.400 0.012 0.000 2.002 210 K HA -0.198 3.939 4.320 -0.305 0.000 0.209 210 K C 2.134 178.777 176.600 0.071 0.000 1.048 210 K CA 1.286 57.596 56.287 0.038 0.000 0.930 210 K CB 0.098 32.624 32.500 0.043 0.000 0.714 210 K HN 0.110 nan 8.250 nan 0.000 0.438 211 E N 0.726 120.981 120.200 0.092 0.000 2.110 211 E HA -0.170 3.997 4.350 -0.305 0.000 0.193 211 E C 2.047 178.731 176.600 0.141 0.000 0.988 211 E CA 0.898 57.403 56.400 0.174 0.000 0.804 211 E CB -0.116 29.705 29.700 0.202 0.000 0.745 211 E HN 0.354 nan 8.360 nan 0.000 0.458 212 L N 0.469 121.731 121.223 0.064 0.000 2.046 212 L HA -0.200 3.957 4.340 -0.305 0.000 0.208 212 L C 2.599 179.488 176.870 0.032 0.000 1.077 212 L CA 1.404 56.280 54.840 0.061 0.000 0.747 212 L CB -0.311 41.771 42.059 0.040 0.000 0.896 212 L HN 0.140 nan 8.230 nan 0.000 0.432 213 E N 0.194 120.410 120.200 0.027 0.000 2.077 213 E HA -0.259 3.908 4.350 -0.305 0.000 0.193 213 E C 2.237 178.833 176.600 -0.007 0.000 0.989 213 E CA 0.991 57.392 56.400 0.003 0.000 0.800 213 E CB 0.013 29.722 29.700 0.014 0.000 0.746 213 E HN 0.247 nan 8.360 nan 0.000 0.452 214 L N -0.056 121.201 121.223 0.057 0.000 2.046 214 L HA -0.134 4.023 4.340 -0.305 0.000 0.208 214 L C 2.354 179.275 176.870 0.085 0.000 1.077 214 L CA 1.106 56.012 54.840 0.111 0.000 0.747 214 L CB -0.413 41.781 42.059 0.225 0.000 0.896 214 L HN 0.102 nan 8.230 nan 0.000 0.432 215 V N -0.323 119.589 119.914 -0.003 0.000 2.307 215 V HA -0.305 3.632 4.120 -0.305 0.000 0.245 215 V C 2.556 178.206 176.094 -0.739 0.000 1.045 215 V CA 1.924 64.049 62.300 -0.291 0.000 1.024 215 V CB -0.218 31.487 31.823 -0.196 0.000 0.651 215 V HN 0.799 nan 8.190 nan 0.000 0.449 216 Q N -0.289 119.005 119.800 -0.844 0.000 2.119 216 Q HA -0.176 3.981 4.340 -0.305 0.000 0.201 216 Q C 1.778 177.201 176.000 -0.961 0.000 0.972 216 Q CA 2.185 57.010 55.803 -1.631 0.000 0.847 216 Q CB -0.816 27.485 28.738 -0.728 0.000 0.903 216 Q HN 0.544 nan 8.270 nan 0.000 0.433 217 N N 1.385 119.851 118.700 -0.389 0.000 2.027 217 N HA -0.238 4.319 4.740 -0.305 0.000 0.200 217 N C 1.741 177.120 175.510 -0.219 0.000 1.042 217 N CA 2.340 55.289 53.050 -0.168 0.000 0.871 217 N CB -0.926 37.521 38.487 -0.066 0.000 1.063 217 N HN 0.491 nan 8.380 nan 0.000 0.438 218 A N 0.427 123.098 122.820 -0.249 0.000 1.883 218 A HA -0.159 3.978 4.320 -0.305 0.000 0.217 218 A C 2.024 179.399 177.584 -0.348 0.000 1.186 218 A CA 1.943 53.867 52.037 -0.188 0.000 0.624 218 A CB -1.129 17.877 19.000 0.010 0.000 0.822 218 A HN 0.501 nan 8.150 nan 0.000 0.444 219 F N -2.904 116.679 119.950 -0.612 0.000 2.615 219 F HA 0.245 4.632 4.527 -0.233 0.000 0.297 219 F C 1.184 176.588 175.800 -0.660 0.000 1.124 219 F CA -0.190 57.260 58.000 -0.916 0.000 1.451 219 F CB -0.810 37.051 39.000 -1.899 0.000 1.103 219 F HN 0.067 nan 8.300 nan 0.000 0.569 220 F N 0.770 120.629 119.950 -0.151 0.000 2.797 220 F HA 0.172 4.523 4.527 -0.293 0.000 0.302 220 F C 1.929 177.710 175.800 -0.031 0.000 1.130 220 F CA 0.330 58.324 58.000 -0.010 0.000 1.387 220 F CB -0.851 38.116 39.000 -0.055 0.000 1.107 220 F HN 0.006 nan 8.300 nan 0.000 0.577 221 T N -1.834 112.740 114.554 0.034 0.000 3.053 221 T HA -0.025 4.142 4.350 -0.305 0.000 0.236 221 T C 0.374 175.042 174.700 -0.053 0.000 0.996 221 T CA 0.716 62.826 62.100 0.015 0.000 1.185 221 T CB 0.037 68.904 68.868 -0.003 0.000 0.892 221 T HN -0.104 nan 8.240 nan 0.000 0.432 222 D N 1.593 121.858 120.400 -0.224 0.000 2.456 222 D HA 0.309 4.766 4.640 -0.305 0.000 0.287 222 D C -2.140 174.103 176.300 -0.095 0.000 1.186 222 D CA -2.505 51.347 54.000 -0.246 0.000 0.916 222 D CB 1.209 41.601 40.800 -0.680 0.000 1.029 222 D HN -0.000 nan 8.370 nan 0.000 0.498 223 P HA -0.089 nan 4.420 nan 0.000 0.224 223 P C 0.464 177.983 177.300 0.364 0.000 1.142 223 P CA 0.869 64.134 63.100 0.274 0.000 0.778 223 P CB 0.212 32.096 31.700 0.307 0.000 0.764 224 N N -0.577 118.245 118.700 0.203 0.000 2.236 224 N HA -0.014 4.543 4.740 -0.305 0.000 0.196 224 N C 0.192 175.759 175.510 0.095 0.000 1.114 224 N CA 0.179 53.359 53.050 0.217 0.000 0.859 224 N CB 0.015 38.616 38.487 0.190 0.000 0.982 224 N HN 0.337 nan 8.380 nan 0.000 0.493 225 D N 1.990 122.387 120.400 -0.006 0.000 2.338 225 D HA -0.052 4.404 4.640 -0.305 0.000 0.255 225 D C 1.121 177.332 176.300 -0.149 0.000 1.237 225 D CA -0.271 53.680 54.000 -0.082 0.000 0.883 225 D CB 1.162 41.857 40.800 -0.175 0.000 1.087 225 D HN 0.264 nan 8.370 nan 0.000 0.485 226 Q N 2.367 122.028 119.800 -0.231 0.000 2.297 226 Q HA -0.174 3.983 4.340 -0.305 0.000 0.204 226 Q C 1.503 177.438 176.000 -0.108 0.000 0.962 226 Q CA 1.179 56.642 55.803 -0.566 0.000 0.879 226 Q CB -0.062 28.231 28.738 -0.742 0.000 0.947 226 Q HN 0.470 nan 8.270 nan 0.000 0.462 227 S N 0.733 116.435 115.700 0.003 0.000 2.368 227 S HA -0.073 4.214 4.470 -0.305 0.000 0.225 227 S C 2.125 176.570 174.600 -0.258 0.000 1.030 227 S CA 0.921 59.134 58.200 0.021 0.000 0.999 227 S CB -0.403 62.883 63.200 0.144 0.000 0.844 227 S HN 0.532 nan 8.310 nan 0.000 0.459 228 A N 0.269 122.839 122.820 -0.418 0.000 2.014 228 A HA 0.124 4.261 4.320 -0.305 0.000 0.218 228 A C 1.851 179.228 177.584 -0.345 0.000 1.163 228 A CA 0.909 52.532 52.037 -0.689 0.000 0.652 228 A CB -1.131 17.478 19.000 -0.651 0.000 0.808 228 A HN 0.806 nan 8.150 nan 0.000 0.449 229 W N -1.445 119.713 121.300 -0.236 0.000 2.381 229 W HA -0.040 4.562 4.660 -0.096 0.000 0.301 229 W C 1.927 178.391 176.519 -0.092 0.000 1.205 229 W CA 0.382 57.577 57.345 -0.250 0.000 1.285 229 W CB -0.554 28.668 29.460 -0.396 0.000 1.133 229 W HN 0.320 nan 8.180 nan 0.000 0.521 230 F N -1.061 118.959 119.950 0.116 0.000 2.095 230 F HA -0.286 4.104 4.527 -0.230 0.000 0.298 230 F C 2.396 178.259 175.800 0.105 0.000 1.104 230 F CA 1.841 59.916 58.000 0.125 0.000 1.232 230 F CB -1.257 37.818 39.000 0.125 0.000 0.987 230 F HN -0.141 nan 8.300 nan 0.000 0.475 231 Y N -0.093 120.225 120.300 0.029 0.000 2.181 231 Y HA -0.310 4.054 4.550 -0.309 0.000 0.288 231 Y C 2.873 178.841 175.900 0.112 0.000 1.146 231 Y CA 2.150 60.232 58.100 -0.030 0.000 1.164 231 Y CB -0.970 37.242 38.460 -0.412 0.000 0.982 231 Y HN 0.156 nan 8.280 nan 0.000 0.515 232 H N 0.295 119.357 119.070 -0.014 0.000 2.352 232 H HA -0.220 4.141 4.556 -0.325 0.000 0.299 232 H C 2.488 177.818 175.328 0.004 0.000 1.097 232 H CA 2.014 58.054 56.048 -0.014 0.000 1.311 232 H CB -0.088 29.729 29.762 0.092 0.000 1.377 232 H HN 0.334 nan 8.280 nan 0.000 0.504 233 R N -0.413 120.130 120.500 0.070 0.000 2.105 233 R HA -0.193 3.964 4.340 -0.305 0.000 0.239 233 R C 2.390 178.697 176.300 0.011 0.000 1.135 233 R CA 1.819 57.928 56.100 0.016 0.000 0.967 233 R CB -0.545 29.808 30.300 0.087 0.000 0.861 233 R HN 0.387 nan 8.270 nan 0.000 0.442 234 W N 1.081 122.306 121.300 -0.126 0.000 2.338 234 W HA -0.179 4.291 4.660 -0.317 0.000 0.304 234 W C 1.460 177.841 176.519 -0.229 0.000 1.212 234 W CA 1.454 58.708 57.345 -0.151 0.000 1.264 234 W CB -0.354 29.012 29.460 -0.157 0.000 1.142 234 W HN 0.063 nan 8.180 nan 0.000 0.512 235 L N -0.235 120.752 121.223 -0.394 0.000 2.056 235 L HA -0.234 3.923 4.340 -0.305 0.000 0.207 235 L C 2.444 179.037 176.870 -0.462 0.000 1.078 235 L CA 0.720 55.218 54.840 -0.570 0.000 0.749 235 L CB -1.155 40.641 42.059 -0.439 0.000 0.901 235 L HN 0.015 nan 8.230 nan 0.000 0.433 236 L N 0.266 121.239 121.223 -0.416 0.000 2.042 236 L HA -0.155 4.002 4.340 -0.305 0.000 0.210 236 L C 2.534 179.261 176.870 -0.239 0.000 1.076 236 L CA 2.106 56.759 54.840 -0.311 0.000 0.749 236 L CB -1.454 40.434 42.059 -0.285 0.000 0.893 236 L HN 0.216 nan 8.230 nan 0.000 0.432 237 G N -1.761 106.899 108.800 -0.233 0.000 2.422 237 G HA2 -0.142 3.635 3.960 -0.305 0.000 0.218 237 G HA3 -0.142 3.635 3.960 -0.305 0.000 0.218 237 G C 1.493 176.222 174.900 -0.285 0.000 1.140 237 G CA 0.554 45.535 45.100 -0.200 0.000 0.775 237 G HN 0.502 nan 8.290 nan 0.000 0.545 238 A N 0.230 122.762 122.820 -0.479 0.000 2.248 238 A HA 0.478 4.615 4.320 -0.305 0.000 0.210 238 A C 1.422 178.800 177.584 -0.343 0.000 1.174 238 A CA 1.003 52.703 52.037 -0.561 0.000 0.750 238 A CB -0.356 18.052 19.000 -0.987 0.000 0.780 238 A HN 0.544 nan 8.150 nan 0.000 0.478 243 C N 2.588 121.876 119.300 -0.021 0.000 2.364 243 C HA 0.439 4.716 4.460 -0.305 0.000 0.405 243 C C 0.311 175.289 174.990 -0.020 0.000 1.122 243 C CA -0.520 58.487 59.018 -0.018 0.000 1.601 243 C CB -0.060 27.673 27.740 -0.010 0.000 1.601 243 C HN 0.489 nan 8.230 nan 0.000 0.509 244 E N 1.062 121.247 120.200 -0.025 0.000 2.335 244 E HA 0.133 4.300 4.350 -0.305 0.000 0.191 244 E C 0.091 176.675 176.600 -0.028 0.000 1.077 244 E CA -0.106 56.278 56.400 -0.026 0.000 1.010 244 E CB 0.229 29.911 29.700 -0.029 0.000 1.141 244 E HN 0.717 nan 8.360 nan 0.000 0.452 245 L N 2.571 123.779 121.223 -0.025 0.000 2.562 245 L HA -0.028 4.129 4.340 -0.305 0.000 0.271 245 L C 0.872 177.731 176.870 -0.019 0.000 1.167 245 L CA -0.034 54.792 54.840 -0.023 0.000 0.917 245 L CB 0.265 42.315 42.059 -0.016 0.000 1.187 245 L HN 0.177 nan 8.230 nan 0.000 0.482 246 S N 2.324 118.011 115.700 -0.023 0.000 2.576 246 S HA 0.028 4.315 4.470 -0.305 0.000 0.272 246 S C 1.300 175.893 174.600 -0.013 0.000 1.352 246 S CA -0.315 57.873 58.200 -0.019 0.000 1.021 246 S CB 1.526 64.713 63.200 -0.023 0.000 0.887 246 S HN 0.530 nan 8.310 nan 0.000 0.542 247 V N 0.087 119.995 119.914 -0.010 0.000 2.407 247 V HA -0.138 3.799 4.120 -0.305 0.000 0.248 247 V C 2.184 178.276 176.094 -0.004 0.000 1.055 247 V CA 2.247 64.544 62.300 -0.005 0.000 1.049 247 V CB -1.251 30.570 31.823 -0.004 0.000 0.662 247 V HN 1.032 nan 8.190 nan 0.000 0.455 248 E N 0.358 120.554 120.200 -0.008 0.000 2.051 248 E HA -0.280 3.887 4.350 -0.305 0.000 0.192 248 E C 2.340 178.936 176.600 -0.007 0.000 0.991 248 E CA 1.739 58.135 56.400 -0.007 0.000 0.799 248 E CB -0.173 29.521 29.700 -0.010 0.000 0.748 248 E HN 0.735 nan 8.360 nan 0.000 0.449 249 K N 0.119 120.512 120.400 -0.013 0.000 2.062 249 K HA -0.108 4.028 4.320 -0.305 0.000 0.205 249 K C 2.329 178.925 176.600 -0.007 0.000 1.051 249 K CA 1.184 57.461 56.287 -0.016 0.000 0.941 249 K CB -0.199 32.283 32.500 -0.030 0.000 0.719 249 K HN -0.018 nan 8.250 nan 0.000 0.440 250 S N -0.066 115.632 115.700 -0.004 0.000 2.372 250 S HA -0.184 4.103 4.470 -0.305 0.000 0.227 250 S C 1.743 176.352 174.600 0.016 0.000 1.044 250 S CA 2.301 60.506 58.200 0.007 0.000 1.050 250 S CB -0.496 62.709 63.200 0.008 0.000 0.901 250 S HN 0.484 nan 8.310 nan 0.000 0.447 251 T N 1.177 115.738 114.554 0.012 0.000 2.857 251 T HA 0.028 4.194 4.350 -0.305 0.000 0.266 251 T C 1.858 176.570 174.700 0.020 0.000 1.048 251 T CA 1.180 63.290 62.100 0.016 0.000 1.139 251 T CB -0.418 68.456 68.868 0.010 0.000 0.874 251 T HN 0.254 nan 8.240 nan 0.000 0.455 252 V N 1.794 121.718 119.914 0.017 0.000 2.261 252 V HA -0.137 3.800 4.120 -0.305 0.000 0.246 252 V C 2.512 178.632 176.094 0.044 0.000 1.047 252 V CA 1.574 63.890 62.300 0.026 0.000 1.015 252 V CB -0.676 31.158 31.823 0.018 0.000 0.642 252 V HN 0.438 nan 8.190 nan 0.000 0.446 253 L N -0.577 120.667 121.223 0.035 0.000 2.042 253 L HA -0.229 3.928 4.340 -0.305 0.000 0.210 253 L C 2.785 179.677 176.870 0.035 0.000 1.076 253 L CA 1.500 56.364 54.840 0.041 0.000 0.749 253 L CB -0.767 41.298 42.059 0.012 0.000 0.893 253 L HN 0.359 nan 8.230 nan 0.000 0.432 254 Q N -0.635 119.182 119.800 0.029 0.000 2.084 254 Q HA -0.211 3.946 4.340 -0.305 0.000 0.202 254 Q C 2.477 178.498 176.000 0.034 0.000 0.978 254 Q CA 1.917 57.738 55.803 0.030 0.000 0.844 254 Q CB -0.419 28.346 28.738 0.045 0.000 0.898 254 Q HN 0.420 nan 8.270 nan 0.000 0.426 255 S N 0.565 116.288 115.700 0.038 0.000 2.356 255 S HA -0.164 4.123 4.470 -0.305 0.000 0.223 255 S C 1.750 176.392 174.600 0.070 0.000 1.032 255 S CA 1.158 59.381 58.200 0.038 0.000 1.005 255 S CB 0.013 63.230 63.200 0.028 0.000 0.867 255 S HN 0.341 nan 8.310 nan 0.000 0.449 256 E N 0.219 120.485 120.200 0.111 0.000 2.097 256 E HA -0.192 3.975 4.350 -0.305 0.000 0.196 256 E C 2.050 178.762 176.600 0.188 0.000 1.000 256 E CA 1.383 57.905 56.400 0.204 0.000 0.804 256 E CB -0.302 29.541 29.700 0.240 0.000 0.740 256 E HN 0.395 nan 8.360 nan 0.000 0.454 257 L N 1.626 122.900 121.223 0.085 0.000 1.989 257 L HA -0.217 3.939 4.340 -0.305 0.000 0.211 257 L C 2.070 178.962 176.870 0.036 0.000 1.071 257 L CA 1.877 56.725 54.840 0.014 0.000 0.749 257 L CB -0.323 41.685 42.059 -0.084 0.000 0.890 257 L HN -0.028 nan 8.230 nan 0.000 0.431 258 E N -0.370 119.851 120.200 0.036 0.000 2.118 258 E HA -0.160 4.007 4.350 -0.305 0.000 0.195 258 E C 2.295 178.917 176.600 0.036 0.000 0.992 258 E CA 1.388 57.807 56.400 0.031 0.000 0.804 258 E CB -0.423 29.287 29.700 0.018 0.000 0.741 258 E HN 0.534 nan 8.360 nan 0.000 0.458 259 S N 0.172 115.899 115.700 0.045 0.000 2.382 259 S HA -0.138 4.149 4.470 -0.305 0.000 0.228 259 S C 2.169 176.905 174.600 0.227 0.000 1.027 259 S CA 0.949 59.123 58.200 -0.042 0.000 0.991 259 S CB -0.275 62.801 63.200 -0.207 0.000 0.823 259 S HN 0.343 nan 8.310 nan 0.000 0.469 260 C N 1.645 121.175 119.300 0.385 0.000 2.457 260 C HA 0.043 4.320 4.460 -0.305 0.000 0.278 260 C C 2.542 177.649 174.990 0.195 0.000 1.309 260 C CA 0.341 59.580 59.018 0.369 0.000 1.735 260 C CB -0.879 26.983 27.740 0.203 0.000 1.992 260 C HN 0.586 nan 8.230 nan 0.000 0.493 261 K N 1.044 121.513 120.400 0.115 0.000 2.057 261 K HA -0.126 4.011 4.320 -0.305 0.000 0.207 261 K C 2.347 179.011 176.600 0.105 0.000 1.049 261 K CA 1.985 58.333 56.287 0.102 0.000 0.931 261 K CB -0.299 32.249 32.500 0.081 0.000 0.714 261 K HN 0.643 nan 8.250 nan 0.000 0.440 262 E N 1.517 121.768 120.200 0.085 0.000 2.077 262 E HA -0.154 4.013 4.350 -0.305 0.000 0.193 262 E C 1.839 178.501 176.600 0.103 0.000 0.989 262 E CA 1.388 57.824 56.400 0.061 0.000 0.800 262 E CB -0.783 28.915 29.700 -0.003 0.000 0.746 262 E HN 0.215 nan 8.360 nan 0.000 0.452 263 L N 0.641 121.976 121.223 0.187 0.000 2.131 263 L HA -0.104 4.053 4.340 -0.305 0.000 0.210 263 L C 2.555 179.540 176.870 0.190 0.000 1.092 263 L CA 2.651 57.652 54.840 0.267 0.000 0.759 263 L CB -0.370 42.009 42.059 0.534 0.000 0.903 263 L HN 0.537 nan 8.230 nan 0.000 0.435 264 Q N -0.595 119.298 119.800 0.155 0.000 2.079 264 Q HA -0.227 3.929 4.340 -0.305 0.000 0.200 264 Q C 2.047 178.100 176.000 0.088 0.000 0.974 264 Q CA 1.756 57.625 55.803 0.110 0.000 0.840 264 Q CB -0.121 28.689 28.738 0.121 0.000 0.898 264 Q HN 0.645 nan 8.270 nan 0.000 0.430 265 E N 0.093 120.344 120.200 0.086 0.000 2.118 265 E HA -0.189 3.978 4.350 -0.305 0.000 0.195 265 E C 2.063 178.701 176.600 0.063 0.000 0.992 265 E CA 1.143 57.582 56.400 0.064 0.000 0.804 265 E CB 0.026 29.760 29.700 0.056 0.000 0.741 265 E HN 0.438 nan 8.360 nan 0.000 0.458 266 L N 0.269 121.540 121.223 0.080 0.000 2.127 266 L HA -0.013 4.144 4.340 -0.305 0.000 0.203 266 L C 0.734 177.654 176.870 0.082 0.000 1.080 266 L CA 0.693 55.581 54.840 0.080 0.000 0.768 266 L CB 0.147 42.264 42.059 0.097 0.000 0.924 266 L HN -0.074 nan 8.230 nan 0.000 0.444 267 E N 0.557 120.814 120.200 0.095 0.000 2.916 267 E HA 0.178 4.345 4.350 -0.305 0.000 0.217 267 E C -1.855 174.780 176.600 0.058 0.000 1.100 267 E CA -1.558 54.894 56.400 0.086 0.000 0.891 267 E CB 0.994 30.766 29.700 0.119 0.000 1.311 267 E HN 0.171 nan 8.360 nan 0.000 0.421 268 P HA -0.075 nan 4.420 nan 0.000 0.223 268 P C 0.663 177.962 177.300 -0.002 0.000 1.151 268 P CA 0.811 63.923 63.100 0.020 0.000 0.787 268 P CB 0.521 32.230 31.700 0.016 0.000 0.788 269 E N -0.646 119.555 120.200 0.002 0.000 2.502 269 E HA 0.007 4.174 4.350 -0.305 0.000 0.194 269 E C 0.694 177.268 176.600 -0.044 0.000 1.062 269 E CA -0.219 56.169 56.400 -0.020 0.000 0.867 269 E CB -0.288 29.410 29.700 -0.004 0.000 0.888 269 E HN 0.157 nan 8.360 nan 0.000 0.510 270 N N 1.776 120.458 118.700 -0.030 0.000 2.402 270 N HA -0.033 4.524 4.740 -0.305 0.000 0.252 270 N C 0.771 176.165 175.510 -0.193 0.000 1.118 270 N CA 0.090 53.109 53.050 -0.052 0.000 0.945 270 N CB 0.874 39.378 38.487 0.029 0.000 1.147 270 N HN 0.047 nan 8.380 nan 0.000 0.495 271 K N 3.697 123.880 120.400 -0.361 0.000 2.167 271 K HA 0.004 4.141 4.320 -0.305 0.000 0.203 271 K C 1.346 177.572 176.600 -0.622 0.000 1.052 271 K CA 0.996 56.983 56.287 -0.500 0.000 0.956 271 K CB -0.265 31.870 32.500 -0.608 0.000 0.735 271 K HN 0.461 nan 8.250 nan 0.000 0.451 272 W N 1.053 121.989 121.300 -0.606 0.000 2.388 272 W HA -0.102 4.346 4.660 -0.353 0.000 0.294 272 W C 2.519 178.201 176.519 -1.395 0.000 1.212 272 W CA 0.737 57.421 57.345 -1.102 0.000 1.271 272 W CB -0.850 27.544 29.460 -1.776 0.000 1.126 272 W HN 0.383 nan 8.180 nan 0.000 0.535 273 C N 0.232 118.940 119.300 -0.987 0.000 2.446 273 C HA 0.006 4.283 4.460 -0.305 0.000 0.279 273 C C 2.332 177.087 174.990 -0.392 0.000 1.366 273 C CA 0.366 58.933 59.018 -0.751 0.000 1.763 273 C CB -1.412 26.141 27.740 -0.311 0.000 1.929 273 C HN 0.372 nan 8.230 nan 0.000 0.509 274 L N 0.594 121.636 121.223 -0.303 0.000 2.046 274 L HA -0.105 4.052 4.340 -0.305 0.000 0.208 274 L C 3.017 179.733 176.870 -0.256 0.000 1.077 274 L CA 1.493 56.223 54.840 -0.183 0.000 0.747 274 L CB -0.807 41.195 42.059 -0.094 0.000 0.896 274 L HN 0.413 nan 8.230 nan 0.000 0.432 275 L N -0.413 120.631 121.223 -0.299 0.000 2.056 275 L HA -0.197 3.960 4.340 -0.305 0.000 0.207 275 L C 2.604 179.345 176.870 -0.215 0.000 1.078 275 L CA 1.725 56.417 54.840 -0.247 0.000 0.749 275 L CB -0.390 41.547 42.059 -0.204 0.000 0.901 275 L HN 0.328 nan 8.230 nan 0.000 0.433 276 T N 0.274 114.679 114.554 -0.248 0.000 2.759 276 T HA -0.218 3.949 4.350 -0.305 0.000 0.269 276 T C 1.856 176.468 174.700 -0.147 0.000 1.042 276 T CA 1.537 63.556 62.100 -0.136 0.000 1.140 276 T CB -0.274 68.510 68.868 -0.141 0.000 0.864 276 T HN 0.246 nan 8.240 nan 0.000 0.455 277 I N 0.462 120.878 120.570 -0.257 0.000 2.163 277 I HA -0.176 3.811 4.170 -0.305 0.000 0.243 277 I C 2.232 178.117 176.117 -0.387 0.000 1.085 277 I CA 1.384 62.462 61.300 -0.369 0.000 1.347 277 I CB -0.312 37.309 38.000 -0.632 0.000 1.044 277 I HN 0.222 nan 8.210 nan 0.000 0.408 278 I N 0.072 120.427 120.570 -0.358 0.000 2.179 278 I HA -0.319 3.668 4.170 -0.305 0.000 0.242 278 I C 2.367 178.377 176.117 -0.178 0.000 1.088 278 I CA 1.494 62.622 61.300 -0.286 0.000 1.357 278 I CB -0.249 37.545 38.000 -0.342 0.000 1.051 278 I HN 0.191 nan 8.210 nan 0.000 0.409 279 L N -0.129 121.024 121.223 -0.116 0.000 2.093 279 L HA -0.203 3.953 4.340 -0.305 0.000 0.208 279 L C 2.515 179.321 176.870 -0.106 0.000 1.085 279 L CA 1.152 55.955 54.840 -0.061 0.000 0.755 279 L CB -0.453 41.609 42.059 0.005 0.000 0.904 279 L HN 0.267 nan 8.230 nan 0.000 0.435 280 L N -0.883 120.277 121.223 -0.104 0.000 2.012 280 L HA -0.266 3.891 4.340 -0.305 0.000 0.210 280 L C 2.680 179.434 176.870 -0.193 0.000 1.073 280 L CA 1.506 56.281 54.840 -0.109 0.000 0.748 280 L CB -0.323 41.691 42.059 -0.076 0.000 0.891 280 L HN 0.305 nan 8.230 nan 0.000 0.431 281 M N -1.178 118.245 119.600 -0.295 0.000 2.159 281 M HA -0.221 4.076 4.480 -0.305 0.000 0.263 281 M C 2.429 178.628 176.300 -0.168 0.000 1.063 281 M CA 1.491 56.555 55.300 -0.394 0.000 1.110 281 M CB -0.363 31.939 32.600 -0.496 0.000 1.374 281 M HN 0.155 nan 8.290 nan 0.000 0.411 282 R N 0.502 120.887 120.500 -0.192 0.000 2.115 282 R HA -0.083 4.074 4.340 -0.305 0.000 0.230 282 R C 2.069 178.277 176.300 -0.153 0.000 1.111 282 R CA 1.429 57.395 56.100 -0.223 0.000 0.976 282 R CB -0.146 29.882 30.300 -0.453 0.000 0.870 282 R HN 0.342 nan 8.270 nan 0.000 0.445 283 A N 0.432 123.173 122.820 -0.132 0.000 2.014 283 A HA -0.038 4.099 4.320 -0.305 0.000 0.218 283 A C 1.951 179.505 177.584 -0.051 0.000 1.163 283 A CA 0.836 52.816 52.037 -0.094 0.000 0.652 283 A CB -0.158 18.786 19.000 -0.094 0.000 0.808 283 A HN 0.312 nan 8.150 nan 0.000 0.449 284 L N -1.671 119.535 121.223 -0.028 0.000 2.116 284 L HA 0.152 4.309 4.340 -0.305 0.000 0.200 284 L C 0.206 177.139 176.870 0.104 0.000 1.084 284 L CA 0.817 55.688 54.840 0.051 0.000 0.766 284 L CB 0.273 42.389 42.059 0.095 0.000 0.930 284 L HN 0.279 nan 8.230 nan 0.000 0.453 285 D N -2.109 118.400 120.400 0.181 0.000 2.296 285 D HA 0.115 4.572 4.640 -0.305 0.000 0.224 285 D C -2.201 174.198 176.300 0.166 0.000 1.324 285 D CA -1.038 53.052 54.000 0.150 0.000 0.940 285 D CB 1.450 42.316 40.800 0.110 0.000 1.492 285 D HN -0.219 nan 8.370 nan 0.000 0.531 286 P HA -0.097 nan 4.420 nan 0.000 0.215 286 P C 1.790 179.127 177.300 0.061 0.000 1.157 286 P CA 0.987 64.104 63.100 0.028 0.000 0.874 286 P CB 0.490 32.170 31.700 -0.032 0.000 0.790 287 L N -2.036 119.211 121.223 0.040 0.000 2.095 287 L HA -0.070 4.087 4.340 -0.305 0.000 0.204 287 L C 2.426 179.299 176.870 0.004 0.000 1.080 287 L CA 0.624 55.480 54.840 0.026 0.000 0.759 287 L CB -1.079 40.996 42.059 0.027 0.000 0.914 287 L HN -0.048 nan 8.230 nan 0.000 0.439 288 L N -0.530 120.666 121.223 -0.045 0.000 2.081 288 L HA -0.239 3.918 4.340 -0.305 0.000 0.212 288 L C 1.662 178.401 176.870 -0.217 0.000 1.080 288 L CA 1.982 56.712 54.840 -0.183 0.000 0.754 288 L CB -0.477 41.377 42.059 -0.341 0.000 0.893 288 L HN 0.167 nan 8.230 nan 0.000 0.433 289 Y N -1.008 119.300 120.300 0.013 0.000 2.571 289 Y HA 0.156 4.532 4.550 -0.289 0.000 0.275 289 Y C 2.019 177.942 175.900 0.038 0.000 1.179 289 Y CA 0.000 58.112 58.100 0.020 0.000 1.242 289 Y CB -0.287 38.172 38.460 -0.002 0.000 1.126 289 Y HN 0.320 nan 8.280 nan 0.000 0.524 290 E N 1.279 121.569 120.200 0.150 0.000 2.070 290 E HA -0.310 3.857 4.350 -0.305 0.000 0.197 290 E C 2.523 179.206 176.600 0.137 0.000 1.004 290 E CA 2.324 58.800 56.400 0.127 0.000 0.805 290 E CB 0.223 29.968 29.700 0.074 0.000 0.744 290 E HN 0.470 nan 8.360 nan 0.000 0.451 291 K N 0.794 121.264 120.400 0.116 0.000 2.032 291 K HA -0.224 3.913 4.320 -0.305 0.000 0.209 291 K C 1.861 178.549 176.600 0.146 0.000 1.048 291 K CA 1.953 58.304 56.287 0.107 0.000 0.927 291 K CB -0.987 31.561 32.500 0.079 0.000 0.712 291 K HN 0.208 nan 8.250 nan 0.000 0.441 292 E N 0.037 120.355 120.200 0.197 0.000 2.110 292 E HA -0.069 4.098 4.350 -0.305 0.000 0.193 292 E C 2.369 179.152 176.600 0.304 0.000 0.988 292 E CA 1.724 58.282 56.400 0.264 0.000 0.804 292 E CB -0.422 29.465 29.700 0.312 0.000 0.745 292 E HN 0.594 nan 8.360 nan 0.000 0.458 293 T N 0.848 115.542 114.554 0.233 0.000 2.746 293 T HA -0.089 4.078 4.350 -0.305 0.000 0.267 293 T C 1.810 176.698 174.700 0.312 0.000 1.039 293 T CA 0.856 63.084 62.100 0.213 0.000 1.142 293 T CB -0.205 68.794 68.868 0.219 0.000 0.866 293 T HN 0.074 nan 8.240 nan 0.000 0.444 294 L N 0.639 122.028 121.223 0.277 0.000 2.056 294 L HA -0.129 4.028 4.340 -0.305 0.000 0.207 294 L C 2.905 179.889 176.870 0.191 0.000 1.078 294 L CA 1.341 56.337 54.840 0.260 0.000 0.749 294 L CB -0.616 41.533 42.059 0.150 0.000 0.901 294 L HN 0.323 nan 8.230 nan 0.000 0.433 295 Q N -0.792 119.080 119.800 0.120 0.000 2.061 295 Q HA -0.249 3.908 4.340 -0.305 0.000 0.204 295 Q C 2.148 178.100 176.000 -0.080 0.000 0.984 295 Q CA 2.023 57.822 55.803 -0.006 0.000 0.846 295 Q CB -0.282 28.415 28.738 -0.068 0.000 0.902 295 Q HN 0.464 nan 8.270 nan 0.000 0.421 296 Y N -1.046 119.259 120.300 0.009 0.000 2.293 296 Y HA -0.188 4.175 4.550 -0.311 0.000 0.291 296 Y C 1.812 177.660 175.900 -0.087 0.000 1.137 296 Y CA 0.886 58.942 58.100 -0.075 0.000 1.202 296 Y CB -0.020 38.348 38.460 -0.154 0.000 0.990 296 Y HN 0.089 nan 8.280 nan 0.000 0.537 297 F N -0.796 119.206 119.950 0.086 0.000 2.234 297 F HA -0.219 4.160 4.527 -0.247 0.000 0.299 297 F C 2.432 178.215 175.800 -0.027 0.000 1.087 297 F CA 1.468 59.477 58.000 0.015 0.000 1.340 297 F CB -0.614 38.384 39.000 -0.003 0.000 1.031 297 F HN -0.128 nan 8.300 nan 0.000 0.500 298 S N -0.922 114.862 115.700 0.141 0.000 2.357 298 S HA -0.137 4.150 4.470 -0.305 0.000 0.221 298 S C 2.094 176.691 174.600 -0.005 0.000 1.031 298 S CA 1.570 59.796 58.200 0.044 0.000 0.982 298 S CB -0.614 62.592 63.200 0.009 0.000 0.853 298 S HN 0.334 nan 8.310 nan 0.000 0.458 299 T N 3.432 117.956 114.554 -0.050 0.000 2.580 299 T HA -0.101 4.066 4.350 -0.305 0.000 0.265 299 T C 1.748 176.421 174.700 -0.046 0.000 1.063 299 T CA 1.198 63.249 62.100 -0.082 0.000 1.170 299 T CB -0.705 68.052 68.868 -0.184 0.000 0.863 299 T HN 0.184 nan 8.240 nan 0.000 0.418 300 L N 0.481 121.689 121.223 -0.025 0.000 2.013 300 L HA -0.234 3.923 4.340 -0.305 0.000 0.212 300 L C 2.577 179.429 176.870 -0.030 0.000 1.073 300 L CA 1.848 56.665 54.840 -0.039 0.000 0.753 300 L CB -0.331 41.700 42.059 -0.046 0.000 0.890 300 L HN 0.313 nan 8.230 nan 0.000 0.432 301 K N -0.729 119.679 120.400 0.013 0.000 2.097 301 K HA -0.139 3.998 4.320 -0.305 0.000 0.206 301 K C 2.063 178.650 176.600 -0.021 0.000 1.049 301 K CA 1.240 57.529 56.287 0.003 0.000 0.933 301 K CB -0.178 32.333 32.500 0.018 0.000 0.717 301 K HN 0.411 nan 8.250 nan 0.000 0.442 302 A N 0.997 123.802 122.820 -0.025 0.000 1.898 302 A HA -0.130 4.007 4.320 -0.305 0.000 0.216 302 A C 2.336 179.894 177.584 -0.043 0.000 1.181 302 A CA 1.767 53.784 52.037 -0.033 0.000 0.620 302 A CB -0.783 18.197 19.000 -0.034 0.000 0.819 302 A HN 0.212 nan 8.150 nan 0.000 0.442 303 V N -2.357 117.524 119.914 -0.056 0.000 2.548 303 V HA -0.007 3.930 4.120 -0.305 0.000 0.249 303 V C 0.834 176.874 176.094 -0.090 0.000 1.055 303 V CA 2.254 64.511 62.300 -0.072 0.000 1.065 303 V CB -0.402 31.368 31.823 -0.088 0.000 0.681 303 V HN 0.377 nan 8.190 nan 0.000 0.462 304 D N 0.895 121.237 120.400 -0.097 0.000 2.795 304 D HA 0.343 4.800 4.640 -0.305 0.000 0.335 304 D C -1.388 174.872 176.300 -0.067 0.000 1.262 304 D CA -2.142 51.790 54.000 -0.113 0.000 0.885 304 D CB 0.958 41.650 40.800 -0.181 0.000 1.047 304 D HN 0.313 nan 8.370 nan 0.000 0.500 305 P HA -0.158 nan 4.420 nan 0.000 0.221 305 P C 1.634 178.920 177.300 -0.024 0.000 1.145 305 P CA 0.700 63.782 63.100 -0.030 0.000 0.795 305 P CB 0.211 31.895 31.700 -0.027 0.000 0.775 306 M N -1.318 118.263 119.600 -0.030 0.000 2.358 306 M HA -0.095 4.202 4.480 -0.305 0.000 0.264 306 M C 1.515 177.810 176.300 -0.009 0.000 1.064 306 M CA 1.415 56.703 55.300 -0.021 0.000 1.093 306 M CB -0.312 32.273 32.600 -0.025 0.000 1.401 306 M HN -0.197 nan 8.290 nan 0.000 0.440 307 R N -0.077 120.417 120.500 -0.009 0.000 2.480 307 R HA 0.279 4.436 4.340 -0.305 0.000 0.277 307 R C 1.534 177.877 176.300 0.071 0.000 1.008 307 R CA 0.117 56.243 56.100 0.043 0.000 1.090 307 R CB -0.685 29.635 30.300 0.033 0.000 1.234 307 R HN 0.246 nan 8.270 nan 0.000 0.549 308 A N 0.259 123.093 122.820 0.024 0.000 1.902 308 A HA -0.124 4.013 4.320 -0.305 0.000 0.217 308 A C 2.186 179.763 177.584 -0.011 0.000 1.181 308 A CA 1.771 53.810 52.037 0.003 0.000 0.623 308 A CB -0.553 18.439 19.000 -0.013 0.000 0.818 308 A HN 0.360 nan 8.150 nan 0.000 0.443 309 A N -1.382 121.441 122.820 0.005 0.000 1.902 309 A HA -0.093 4.044 4.320 -0.305 0.000 0.217 309 A C 2.146 179.726 177.584 -0.007 0.000 1.181 309 A CA 1.679 53.710 52.037 -0.010 0.000 0.623 309 A CB -0.866 18.139 19.000 0.008 0.000 0.818 309 A HN 0.776 nan 8.150 nan 0.000 0.443 310 Y N 0.620 120.889 120.300 -0.051 0.000 2.128 310 Y HA -0.191 4.148 4.550 -0.350 0.000 0.284 310 Y C 1.883 177.742 175.900 -0.069 0.000 1.154 310 Y CA 1.983 60.051 58.100 -0.052 0.000 1.149 310 Y CB -0.428 38.011 38.460 -0.035 0.000 0.976 310 Y HN 0.206 nan 8.280 nan 0.000 0.505 311 L N -0.169 120.937 121.223 -0.196 0.000 2.093 311 L HA -0.192 3.965 4.340 -0.305 0.000 0.208 311 L C 2.157 178.799 176.870 -0.380 0.000 1.085 311 L CA 1.419 56.126 54.840 -0.222 0.000 0.755 311 L CB -0.615 41.484 42.059 0.066 0.000 0.904 311 L HN 0.144 nan 8.230 nan 0.000 0.435 312 D N 0.021 120.241 120.400 -0.300 0.000 2.123 312 D HA -0.189 4.268 4.640 -0.305 0.000 0.196 312 D C 1.817 177.898 176.300 -0.365 0.000 0.992 312 D CA 1.222 55.023 54.000 -0.332 0.000 0.833 312 D CB -0.145 40.537 40.800 -0.197 0.000 0.954 312 D HN 0.247 nan 8.370 nan 0.000 0.455 313 D N -0.245 119.960 120.400 -0.326 0.000 2.144 313 D HA -0.093 4.364 4.640 -0.305 0.000 0.200 313 D C 2.112 178.161 176.300 -0.418 0.000 0.978 313 D CA 0.206 54.027 54.000 -0.298 0.000 0.833 313 D CB -0.200 40.478 40.800 -0.204 0.000 0.961 313 D HN 0.121 nan 8.370 nan 0.000 0.470 314 L N 1.030 121.885 121.223 -0.613 0.000 2.027 314 L HA -0.077 4.080 4.340 -0.305 0.000 0.206 314 L C 2.267 178.626 176.870 -0.851 0.000 1.074 314 L CA 1.525 55.899 54.840 -0.776 0.000 0.745 314 L CB -0.350 41.209 42.059 -0.834 0.000 0.898 314 L HN -0.133 nan 8.230 nan 0.000 0.433 315 R N -1.040 118.925 120.500 -0.892 0.000 2.096 315 R HA -0.133 4.024 4.340 -0.305 0.000 0.235 315 R C 2.100 178.144 176.300 -0.427 0.000 1.127 315 R CA 1.674 57.212 56.100 -0.937 0.000 0.968 315 R CB -0.253 29.133 30.300 -1.523 0.000 0.861 315 R HN 0.424 nan 8.270 nan 0.000 0.440 316 S N 0.788 116.270 115.700 -0.363 0.000 2.383 316 S HA -0.114 4.173 4.470 -0.305 0.000 0.227 316 S C 1.737 176.266 174.600 -0.117 0.000 1.026 316 S CA 1.278 59.360 58.200 -0.197 0.000 0.981 316 S CB -0.119 62.977 63.200 -0.174 0.000 0.818 316 S HN 0.383 nan 8.310 nan 0.000 0.472 317 K N 0.576 120.883 120.400 -0.156 0.000 2.097 317 K HA -0.009 4.128 4.320 -0.305 0.000 0.205 317 K C 1.710 178.409 176.600 0.165 0.000 1.050 317 K CA 1.155 57.421 56.287 -0.035 0.000 0.938 317 K CB -0.227 32.214 32.500 -0.099 0.000 0.718 317 K HN 0.416 nan 8.250 nan 0.000 0.442 318 F N 0.751 120.687 119.950 -0.023 0.000 2.206 318 F HA -0.121 4.206 4.527 -0.333 0.000 0.298 318 F C 2.092 177.894 175.800 0.003 0.000 1.090 318 F CA 0.140 58.150 58.000 0.016 0.000 1.323 318 F CB 0.029 39.079 39.000 0.085 0.000 1.028 318 F HN -0.017 nan 8.300 nan 0.000 0.492 319 L N -0.384 120.936 121.223 0.161 0.000 2.201 319 L HA -0.209 3.948 4.340 -0.305 0.000 0.212 319 L C 2.282 179.176 176.870 0.041 0.000 1.105 319 L CA 0.345 55.227 54.840 0.070 0.000 0.775 319 L CB -0.310 41.753 42.059 0.008 0.000 0.913 319 L HN 0.196 nan 8.230 nan 0.000 0.440 320 L N -0.051 121.198 121.223 0.043 0.000 2.023 320 L HA -0.161 3.996 4.340 -0.305 0.000 0.205 320 L C 2.381 179.272 176.870 0.036 0.000 1.073 320 L CA 1.706 56.562 54.840 0.026 0.000 0.745 320 L CB -0.453 41.617 42.059 0.019 0.000 0.900 320 L HN 0.166 nan 8.230 nan 0.000 0.435 321 E N -0.469 119.772 120.200 0.068 0.000 2.114 321 E HA -0.280 3.887 4.350 -0.305 0.000 0.199 321 E C 1.795 178.408 176.600 0.021 0.000 1.008 321 E CA 1.526 57.955 56.400 0.048 0.000 0.810 321 E CB -0.235 29.500 29.700 0.059 0.000 0.739 321 E HN 0.499 nan 8.360 nan 0.000 0.456 322 N N 0.039 118.755 118.700 0.027 0.000 2.289 322 N HA -0.083 4.474 4.740 -0.305 0.000 0.184 322 N C 1.735 177.227 175.510 -0.030 0.000 1.016 322 N CA 0.781 53.832 53.050 0.001 0.000 0.872 322 N CB -0.184 38.313 38.487 0.017 0.000 0.973 322 N HN -0.023 nan 8.380 nan 0.000 0.433 323 S N -0.065 115.622 115.700 -0.021 0.000 2.357 323 S HA -0.002 4.285 4.470 -0.305 0.000 0.221 323 S C 2.178 176.753 174.600 -0.042 0.000 1.031 323 S CA 0.526 58.702 58.200 -0.040 0.000 0.982 323 S CB -0.098 63.087 63.200 -0.025 0.000 0.853 323 S HN 0.067 nan 8.310 nan 0.000 0.458 324 V N 2.385 122.288 119.914 -0.018 0.000 2.287 324 V HA -0.179 3.758 4.120 -0.305 0.000 0.248 324 V C 2.196 178.284 176.094 -0.011 0.000 1.053 324 V CA 1.565 63.859 62.300 -0.009 0.000 1.027 324 V CB -0.774 31.052 31.823 0.005 0.000 0.646 324 V HN 0.404 nan 8.190 nan 0.000 0.447 325 L N -0.561 120.655 121.223 -0.012 0.000 2.046 325 L HA -0.208 3.949 4.340 -0.305 0.000 0.208 325 L C 2.573 179.424 176.870 -0.033 0.000 1.077 325 L CA 1.741 56.585 54.840 0.006 0.000 0.747 325 L CB -0.526 41.541 42.059 0.013 0.000 0.896 325 L HN 0.287 nan 8.230 nan 0.000 0.432 326 K N -0.969 119.325 120.400 -0.177 0.000 2.211 326 K HA -0.102 4.035 4.320 -0.305 0.000 0.203 326 K C 2.136 178.504 176.600 -0.387 0.000 1.050 326 K CA 0.938 56.922 56.287 -0.505 0.000 0.945 326 K CB -0.006 32.246 32.500 -0.412 0.000 0.732 326 K HN 0.194 nan 8.250 nan 0.000 0.451 327 M N 0.806 120.327 119.600 -0.131 0.000 2.156 327 M HA -0.125 4.171 4.480 -0.305 0.000 0.264 327 M C 1.422 177.757 176.300 0.059 0.000 1.067 327 M CA 1.626 56.905 55.300 -0.035 0.000 1.131 327 M CB -0.425 32.164 32.600 -0.018 0.000 1.368 327 M HN 0.140 nan 8.290 nan 0.000 0.416 328 E N -0.872 119.384 120.200 0.094 0.000 2.501 328 E HA -0.135 4.032 4.350 -0.305 0.000 0.203 328 E C 0.214 176.945 176.600 0.219 0.000 1.072 328 E CA 0.144 56.623 56.400 0.131 0.000 0.885 328 E CB -0.262 29.503 29.700 0.109 0.000 0.813 328 E HN 0.476 nan 8.360 nan 0.000 0.556 329 Y N 0.826 121.123 120.300 -0.005 0.000 2.341 329 Y HA -0.046 4.321 4.550 -0.305 0.000 0.357 329 Y C 1.435 177.332 175.900 -0.005 0.000 1.261 329 Y CA -0.535 57.561 58.100 -0.006 0.000 1.547 329 Y CB 0.272 38.729 38.460 -0.006 0.000 1.363 329 Y HN 0.025 nan 8.280 nan 0.000 0.692 330 A N 0.000 122.871 122.820 0.086 0.000 2.254 330 A HA 0.000 4.137 4.320 -0.305 0.000 0.244 330 A CA 0.000 52.057 52.037 0.033 0.000 0.836 330 A CB 0.000 18.998 19.000 -0.004 0.000 0.831 330 A HN 0.000 nan 8.150 nan 0.000 0.486