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 2o17_1_A DATA FIRST_RESID 1 DATA SEQUENCE ADLGHQTLGS NDGWGAYSTG TTGGSKASSS NVYTVSNRNQ LVSALGKETN DATA SEQUENCE TTPKIIYIKG TIDMNVDDNL KPLGLNDYKD PEYDLDKYLK AYDPSTWGKK DATA SEQUENCE EPSGTQEEAR ARSQKNQKAR VMVDIPANTT IVGSGTNAKV VGGNFQIKSD DATA SEQUENCE NVIIRNIEFQ DAYDYFPQWD PTDGSSGNWN SQYDNITING GTHIWIDHCT DATA SEQUENCE FNDGSRPDST SPKYYGRKYQ HHDGQTDASN GANYITMSYN YYHDHDKSSI DATA SEQUENCE FGSSDSKTSD DGKLKITLHH NRYKNIVQAA PRVRFGQVHV YNNYYEGSTS DATA SEQUENCE SSSYPFSYAW GIGKSSKIYA QNNVIDVPGL SAAKTISVFS GGTALYDSGT DATA SEQUENCE LLNGTQINAS AANGLSSSVG WTPSLHGSID ASANVKSNVI NQAGAGKLN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.630 177.584 0.077 0.000 1.274 1 A CA 0.000 52.068 52.037 0.052 0.000 0.836 1 A CB 0.000 19.063 19.000 0.105 0.000 0.831 2 D N 0.587 121.045 120.400 0.097 0.000 2.393 2 D HA 0.319 5.010 4.640 0.084 0.000 0.246 2 D C 0.945 177.354 176.300 0.181 0.000 1.275 2 D CA -0.437 53.645 54.000 0.137 0.000 0.979 2 D CB 0.260 41.159 40.800 0.165 0.000 1.101 2 D HN 0.197 nan 8.370 nan 0.000 0.505 3 L N 0.299 121.614 121.223 0.154 0.000 2.141 3 L HA 0.099 4.490 4.340 0.084 0.000 0.209 3 L C 2.565 179.491 176.870 0.093 0.000 1.094 3 L CA 1.917 56.819 54.840 0.103 0.000 0.763 3 L CB -1.369 40.713 42.059 0.038 0.000 0.908 3 L HN 0.774 nan 8.230 nan 0.000 0.437 4 G N -1.642 107.241 108.800 0.139 0.000 2.442 4 G HA2 -0.290 3.720 3.960 0.084 0.000 0.219 4 G HA3 -0.290 3.720 3.960 0.084 0.000 0.219 4 G C 1.268 176.125 174.900 -0.071 0.000 1.141 4 G CA 0.957 46.019 45.100 -0.064 0.000 0.763 4 G HN 0.494 nan 8.290 nan 0.000 0.554 5 H N -0.573 118.548 119.070 0.086 0.000 2.648 5 H HA 0.298 4.905 4.556 0.085 0.000 0.265 5 H C 1.244 176.630 175.328 0.097 0.000 0.961 5 H CA -0.277 55.822 56.048 0.085 0.000 1.185 5 H CB 0.277 30.091 29.762 0.087 0.000 1.449 5 H HN 0.333 nan 8.280 nan 0.000 0.523 6 Q N 1.001 120.934 119.800 0.222 0.000 2.454 6 Q HA 0.181 4.572 4.340 0.084 0.000 0.247 6 Q C 0.278 176.427 176.000 0.249 0.000 1.028 6 Q CA 0.421 56.357 55.803 0.223 0.000 0.910 6 Q CB 0.880 29.770 28.738 0.255 0.000 1.276 6 Q HN 0.379 nan 8.270 nan 0.000 0.489 7 T N -1.469 113.215 114.554 0.217 0.000 2.930 7 T HA 0.498 4.899 4.350 0.084 0.000 0.290 7 T C -0.618 174.111 174.700 0.047 0.000 1.052 7 T CA -1.049 61.155 62.100 0.173 0.000 1.017 7 T CB 0.876 69.791 68.868 0.078 0.000 1.137 7 T HN 0.392 nan 8.240 nan 0.000 0.511 8 L N 2.321 123.449 121.223 -0.158 0.000 2.455 8 L HA 0.521 4.912 4.340 0.084 0.000 0.272 8 L C 1.004 177.677 176.870 -0.327 0.000 1.174 8 L CA 0.526 54.970 54.840 -0.661 0.000 0.869 8 L CB -0.177 41.522 42.059 -0.601 0.000 1.130 8 L HN 1.025 nan 8.230 nan 0.000 0.474 9 G N 2.631 111.241 108.800 -0.318 0.000 2.491 9 G HA2 0.198 4.209 3.960 0.084 0.000 0.238 9 G HA3 0.198 4.209 3.960 0.084 0.000 0.238 9 G C 0.859 175.693 174.900 -0.111 0.000 1.277 9 G CA 0.134 45.151 45.100 -0.139 0.000 0.851 9 G HN 1.004 nan 8.290 nan 0.000 0.573 10 S N 0.355 116.011 115.700 -0.072 0.000 2.547 10 S HA -0.130 4.391 4.470 0.084 0.000 0.235 10 S C 1.460 176.023 174.600 -0.061 0.000 0.980 10 S CA 1.051 59.213 58.200 -0.063 0.000 0.941 10 S CB -0.151 63.014 63.200 -0.058 0.000 0.763 10 S HN 0.751 nan 8.310 nan 0.000 0.532 11 N N 0.042 118.704 118.700 -0.062 0.000 2.171 11 N HA 0.072 4.863 4.740 0.084 0.000 0.212 11 N C -0.584 174.905 175.510 -0.034 0.000 1.184 11 N CA -0.111 52.896 53.050 -0.072 0.000 0.888 11 N CB -0.344 38.085 38.487 -0.096 0.000 1.038 11 N HN 0.179 nan 8.380 nan 0.000 0.517 12 D N 1.572 121.958 120.400 -0.023 0.000 2.608 12 D HA 0.385 5.076 4.640 0.084 0.000 0.224 12 D C 0.764 177.125 176.300 0.103 0.000 1.123 12 D CA 0.814 54.833 54.000 0.032 0.000 1.030 12 D CB -0.552 40.209 40.800 -0.066 0.000 1.093 12 D HN 0.506 nan 8.370 nan 0.000 0.497 13 G N 1.549 110.446 108.800 0.163 0.000 2.782 13 G HA2 -0.309 3.701 3.960 0.084 0.000 0.228 13 G HA3 -0.309 3.701 3.960 0.084 0.000 0.228 13 G C 0.879 175.918 174.900 0.231 0.000 1.372 13 G CA -0.174 45.073 45.100 0.244 0.000 0.862 13 G HN 0.476 nan 8.290 nan 0.000 0.547 14 W N 0.411 121.867 121.300 0.259 0.000 2.341 14 W HA 0.023 4.733 4.660 0.083 0.000 0.283 14 W C 2.650 179.319 176.519 0.250 0.000 1.215 14 W CA 1.149 58.635 57.345 0.235 0.000 1.211 14 W CB -0.128 29.439 29.460 0.179 0.000 1.131 14 W HN 0.872 nan 8.180 nan 0.000 0.552 15 G N -0.299 108.763 108.800 0.436 0.000 2.470 15 G HA2 -0.136 3.874 3.960 0.084 0.000 0.220 15 G HA3 -0.136 3.874 3.960 0.084 0.000 0.220 15 G C 1.436 176.530 174.900 0.323 0.000 1.121 15 G CA 0.789 46.102 45.100 0.355 0.000 0.766 15 G HN 0.279 nan 8.290 nan 0.000 0.553 16 A N -0.781 122.176 122.820 0.229 0.000 2.251 16 A HA 0.383 4.753 4.320 0.084 0.000 0.209 16 A C 0.555 178.228 177.584 0.149 0.000 1.187 16 A CA -0.555 51.557 52.037 0.125 0.000 0.823 16 A CB -0.333 18.685 19.000 0.030 0.000 0.846 16 A HN 0.351 nan 8.150 nan 0.000 0.486 17 Y N 1.521 121.896 120.300 0.125 0.000 2.425 17 Y HA 0.270 4.871 4.550 0.085 0.000 0.331 17 Y C 1.538 177.424 175.900 -0.022 0.000 1.157 17 Y CA 0.509 58.621 58.100 0.020 0.000 1.372 17 Y CB 0.531 38.967 38.460 -0.039 0.000 1.253 17 Y HN 0.736 nan 8.280 nan 0.000 0.536 18 S N 1.338 116.640 115.700 -0.663 0.000 4.150 18 S HA -0.436 4.085 4.470 0.084 0.000 0.551 18 S C 1.352 175.798 174.600 -0.256 0.000 1.874 18 S CA 2.211 60.136 58.200 -0.459 0.000 4.241 18 S CB -2.276 60.713 63.200 -0.352 0.000 0.292 18 S HN 1.331 nan 8.310 nan 0.000 0.469 19 T N 0.883 115.274 114.554 -0.271 0.000 3.072 19 T HA 0.456 4.857 4.350 0.084 0.000 0.266 19 T C 2.337 176.843 174.700 -0.324 0.000 1.127 19 T CA 1.261 63.182 62.100 -0.297 0.000 1.107 19 T CB -1.260 67.435 68.868 -0.288 0.000 0.910 19 T HN 2.498 nan 8.240 nan 0.000 0.513 20 G N 0.664 109.256 108.800 -0.347 0.000 2.698 20 G HA2 -0.130 3.881 3.960 0.084 0.000 0.233 20 G HA3 -0.130 3.881 3.960 0.084 0.000 0.233 20 G C -0.373 174.467 174.900 -0.100 0.000 1.352 20 G CA -0.276 44.754 45.100 -0.117 0.000 0.879 20 G HN 0.722 nan 8.290 nan 0.000 0.567 21 T N 0.354 114.926 114.554 0.030 0.000 2.991 21 T HA 0.567 4.968 4.350 0.084 0.000 0.347 21 T C 1.172 175.924 174.700 0.088 0.000 1.122 21 T CA 0.530 62.692 62.100 0.104 0.000 1.062 21 T CB 1.031 70.023 68.868 0.208 0.000 1.043 21 T HN 1.343 nan 8.240 nan 0.000 0.491 22 T N -0.674 113.919 114.554 0.065 0.000 3.022 22 T HA 0.466 4.867 4.350 0.084 0.000 0.250 22 T C 1.609 176.363 174.700 0.091 0.000 1.060 22 T CA 0.405 62.547 62.100 0.070 0.000 1.013 22 T CB -0.029 68.857 68.868 0.030 0.000 0.982 22 T HN 0.854 nan 8.240 nan 0.000 0.508 23 G N 1.494 110.354 108.800 0.099 0.000 2.622 23 G HA2 -0.155 3.856 3.960 0.084 0.000 0.307 23 G HA3 -0.155 3.856 3.960 0.084 0.000 0.307 23 G C 0.785 175.711 174.900 0.043 0.000 1.226 23 G CA 0.077 45.228 45.100 0.085 0.000 0.997 23 G HN 1.228 nan 8.290 nan 0.000 0.551 24 G N -0.215 108.595 108.800 0.016 0.000 3.707 24 G HA2 0.503 4.514 3.960 0.084 0.000 0.286 24 G HA3 0.503 4.514 3.960 0.084 0.000 0.286 24 G C 1.566 176.438 174.900 -0.047 0.000 1.112 24 G CA 1.290 46.383 45.100 -0.012 0.000 0.861 24 G HN 1.747 nan 8.290 nan 0.000 0.534 25 S N 0.722 116.410 115.700 -0.019 0.000 2.402 25 S HA -0.164 4.357 4.470 0.084 0.000 0.233 25 S C 1.755 176.367 174.600 0.020 0.000 1.030 25 S CA 1.075 59.269 58.200 -0.011 0.000 1.003 25 S CB -0.129 63.107 63.200 0.060 0.000 0.813 25 S HN 0.367 nan 8.310 nan 0.000 0.477 26 K N 1.685 122.099 120.400 0.023 0.000 2.476 26 K HA 0.413 4.783 4.320 0.084 0.000 0.196 26 K C 0.513 177.128 176.600 0.026 0.000 1.025 26 K CA 0.162 56.470 56.287 0.036 0.000 1.138 26 K CB -0.045 32.472 32.500 0.027 0.000 0.860 26 K HN 0.511 nan 8.250 nan 0.000 0.515 27 A N 1.896 124.718 122.820 0.003 0.000 2.540 27 A HA 0.061 4.431 4.320 0.084 0.000 0.239 27 A C 0.600 178.194 177.584 0.016 0.000 1.061 27 A CA -0.053 51.983 52.037 -0.003 0.000 0.758 27 A CB 0.121 19.100 19.000 -0.035 0.000 0.991 27 A HN 0.344 nan 8.150 nan 0.000 0.502 28 S N 1.664 117.367 115.700 0.005 0.000 2.624 28 S HA 0.303 4.824 4.470 0.084 0.000 0.263 28 S C 1.368 175.958 174.600 -0.017 0.000 1.287 28 S CA -0.026 58.177 58.200 0.004 0.000 0.990 28 S CB 0.979 64.179 63.200 -0.001 0.000 0.950 28 S HN 1.579 nan 8.310 nan 0.000 0.561 29 S N 0.761 116.453 115.700 -0.013 0.000 2.400 29 S HA -0.149 4.372 4.470 0.084 0.000 0.232 29 S C 1.703 176.252 174.600 -0.085 0.000 1.025 29 S CA 1.088 59.271 58.200 -0.027 0.000 0.993 29 S CB -1.234 61.957 63.200 -0.014 0.000 0.808 29 S HN 1.081 nan 8.310 nan 0.000 0.478 30 S N 1.063 116.706 115.700 -0.095 0.000 2.593 30 S HA 0.198 4.719 4.470 0.084 0.000 0.217 30 S C 0.622 175.049 174.600 -0.288 0.000 0.966 30 S CA -0.054 58.056 58.200 -0.150 0.000 0.914 30 S CB -0.651 62.503 63.200 -0.077 0.000 0.776 30 S HN 0.667 nan 8.310 nan 0.000 0.523 31 N N 0.708 119.256 118.700 -0.253 0.000 2.273 31 N HA 0.296 5.086 4.740 0.084 0.000 0.231 31 N C -1.245 174.064 175.510 -0.336 0.000 1.134 31 N CA -0.121 52.753 53.050 -0.294 0.000 0.856 31 N CB 1.282 39.739 38.487 -0.051 0.000 1.068 31 N HN 0.154 nan 8.380 nan 0.000 0.510 32 V N 1.549 121.220 119.914 -0.405 0.000 2.384 32 V HA 0.384 4.555 4.120 0.084 0.000 0.287 32 V C -0.878 175.061 176.094 -0.259 0.000 1.020 32 V CA -0.663 61.530 62.300 -0.179 0.000 0.850 32 V CB 0.203 32.036 31.823 0.016 0.000 0.987 32 V HN 0.124 nan 8.190 nan 0.000 0.436 33 Y N 1.536 121.905 120.300 0.114 0.000 2.524 33 Y HA 0.697 5.298 4.550 0.085 0.000 0.344 33 Y C 0.514 176.523 175.900 0.182 0.000 1.012 33 Y CA -0.914 57.251 58.100 0.108 0.000 1.068 33 Y CB 2.319 40.812 38.460 0.055 0.000 1.249 33 Y HN 0.450 nan 8.280 nan 0.000 0.468 34 T N 2.857 117.588 114.554 0.295 0.000 2.812 34 T HA 0.572 4.973 4.350 0.084 0.000 0.282 34 T C -1.051 173.744 174.700 0.158 0.000 0.990 34 T CA -0.748 61.486 62.100 0.224 0.000 0.960 34 T CB 0.870 69.812 68.868 0.124 0.000 0.948 34 T HN 0.572 nan 8.240 nan 0.000 0.438 35 V N 0.896 120.887 119.914 0.128 0.000 2.709 35 V HA 0.868 5.039 4.120 0.084 0.000 0.308 35 V C 0.226 176.353 176.094 0.055 0.000 1.062 35 V CA -0.764 61.582 62.300 0.076 0.000 0.901 35 V CB 2.010 33.861 31.823 0.047 0.000 1.003 35 V HN 0.872 nan 8.190 nan 0.000 0.425 36 S N 1.624 117.346 115.700 0.037 0.000 2.819 36 S HA 0.377 4.898 4.470 0.084 0.000 0.249 36 S C 0.084 174.694 174.600 0.017 0.000 1.030 36 S CA 0.091 58.305 58.200 0.024 0.000 1.052 36 S CB -0.700 62.511 63.200 0.019 0.000 1.017 36 S HN 1.330 nan 8.310 nan 0.000 0.576 37 N N 0.262 118.973 118.700 0.019 0.000 3.039 37 N HA 0.409 5.200 4.740 0.084 0.000 0.257 37 N C 0.198 175.721 175.510 0.022 0.000 1.497 37 N CA -1.184 51.876 53.050 0.018 0.000 0.861 37 N CB 0.641 39.136 38.487 0.014 0.000 1.479 37 N HN -0.121 nan 8.380 nan 0.000 0.547 38 R N -0.290 120.225 120.500 0.025 0.000 2.083 38 R HA -0.105 4.285 4.340 0.084 0.000 0.237 38 R C 0.678 176.986 176.300 0.012 0.000 1.137 38 R CA 1.866 57.984 56.100 0.029 0.000 0.951 38 R CB -0.543 29.779 30.300 0.037 0.000 0.851 38 R HN 0.597 nan 8.270 nan 0.000 0.434 39 N N 0.863 119.569 118.700 0.009 0.000 2.061 39 N HA -0.214 4.577 4.740 0.084 0.000 0.193 39 N C 1.805 177.308 175.510 -0.013 0.000 1.030 39 N CA 1.715 54.765 53.050 0.000 0.000 0.856 39 N CB -0.373 38.118 38.487 0.005 0.000 1.023 39 N HN 0.452 nan 8.380 nan 0.000 0.424 40 Q N -0.087 119.709 119.800 -0.006 0.000 2.079 40 Q HA -0.060 4.331 4.340 0.084 0.000 0.200 40 Q C 2.083 178.051 176.000 -0.053 0.000 0.974 40 Q CA 0.654 56.448 55.803 -0.014 0.000 0.840 40 Q CB -0.232 28.515 28.738 0.014 0.000 0.898 40 Q HN 0.223 nan 8.270 nan 0.000 0.430 41 L N 0.588 121.789 121.223 -0.038 0.000 1.989 41 L HA -0.180 4.211 4.340 0.084 0.000 0.211 41 L C 2.159 178.957 176.870 -0.120 0.000 1.071 41 L CA 1.600 56.400 54.840 -0.066 0.000 0.749 41 L CB -0.578 41.477 42.059 -0.008 0.000 0.890 41 L HN -0.012 nan 8.230 nan 0.000 0.431 42 V N -0.816 119.047 119.914 -0.084 0.000 2.343 42 V HA -0.254 3.917 4.120 0.084 0.000 0.247 42 V C 2.561 178.587 176.094 -0.113 0.000 1.051 42 V CA 1.793 64.039 62.300 -0.090 0.000 1.036 42 V CB -0.674 31.121 31.823 -0.047 0.000 0.654 42 V HN 0.534 nan 8.190 nan 0.000 0.451 43 S N 0.348 115.984 115.700 -0.106 0.000 2.370 43 S HA -0.204 4.317 4.470 0.084 0.000 0.226 43 S C 2.223 176.676 174.600 -0.244 0.000 1.033 43 S CA 1.488 59.617 58.200 -0.119 0.000 1.011 43 S CB -0.530 62.627 63.200 -0.071 0.000 0.852 43 S HN 0.662 nan 8.310 nan 0.000 0.457 44 A N 1.733 124.320 122.820 -0.389 0.000 1.845 44 A HA -0.030 4.341 4.320 0.084 0.000 0.215 44 A C 2.165 179.399 177.584 -0.584 0.000 1.195 44 A CA 1.330 52.858 52.037 -0.849 0.000 0.616 44 A CB -0.934 17.599 19.000 -0.777 0.000 0.832 44 A HN 0.432 nan 8.150 nan 0.000 0.443 45 L N -1.078 119.943 121.223 -0.336 0.000 2.042 45 L HA -0.028 4.362 4.340 0.084 0.000 0.210 45 L C 1.988 178.765 176.870 -0.155 0.000 1.076 45 L CA 0.900 55.608 54.840 -0.220 0.000 0.749 45 L CB -1.377 40.560 42.059 -0.203 0.000 0.893 45 L HN 0.752 nan 8.230 nan 0.000 0.432 46 G N -0.142 108.573 108.800 -0.141 0.000 2.564 46 G HA2 -0.324 3.686 3.960 0.084 0.000 0.273 46 G HA3 -0.324 3.686 3.960 0.084 0.000 0.273 46 G C -0.071 174.793 174.900 -0.060 0.000 1.242 46 G CA 0.347 45.397 45.100 -0.084 0.000 0.951 46 G HN 0.298 nan 8.290 nan 0.000 0.564 47 K N 0.407 120.785 120.400 -0.036 0.000 2.416 47 K HA 0.470 4.841 4.320 0.084 0.000 0.244 47 K C 1.585 178.173 176.600 -0.020 0.000 1.044 47 K CA -0.164 56.107 56.287 -0.026 0.000 0.972 47 K CB 0.847 33.339 32.500 -0.014 0.000 1.286 47 K HN 0.590 nan 8.250 nan 0.000 0.500 48 E N 0.372 120.565 120.200 -0.013 0.000 2.268 48 E HA -0.144 4.256 4.350 0.084 0.000 0.195 48 E C 1.346 177.946 176.600 -0.000 0.000 0.995 48 E CA 1.546 57.942 56.400 -0.007 0.000 0.836 48 E CB -0.272 29.426 29.700 -0.004 0.000 0.763 48 E HN 0.679 nan 8.360 nan 0.000 0.491 49 T N -0.519 114.035 114.554 0.001 0.000 3.118 49 T HA -0.066 4.335 4.350 0.084 0.000 0.260 49 T C 1.049 175.755 174.700 0.010 0.000 1.139 49 T CA 0.192 62.295 62.100 0.006 0.000 1.085 49 T CB -0.223 68.649 68.868 0.006 0.000 0.934 49 T HN -0.121 nan 8.240 nan 0.000 0.518 50 N N 2.823 121.527 118.700 0.007 0.000 3.124 50 N HA 0.097 4.887 4.740 0.084 0.000 0.284 50 N C 1.048 176.569 175.510 0.019 0.000 1.209 50 N CA 0.119 53.178 53.050 0.015 0.000 1.149 50 N CB 0.147 38.636 38.487 0.004 0.000 1.434 50 N HN 0.534 nan 8.380 nan 0.000 0.529 51 T N -3.033 111.534 114.554 0.021 0.000 3.040 51 T HA 0.050 4.450 4.350 0.084 0.000 0.250 51 T C 0.605 175.321 174.700 0.026 0.000 1.058 51 T CA -0.263 61.850 62.100 0.022 0.000 0.988 51 T CB -0.557 68.323 68.868 0.019 0.000 0.993 51 T HN 0.266 nan 8.240 nan 0.000 0.519 52 T N 2.958 117.530 114.554 0.030 0.000 2.937 52 T HA 0.258 4.658 4.350 0.084 0.000 0.316 52 T C -2.683 172.037 174.700 0.033 0.000 1.079 52 T CA -1.257 60.861 62.100 0.030 0.000 1.131 52 T CB -0.155 68.733 68.868 0.033 0.000 1.000 52 T HN 0.076 nan 8.240 nan 0.000 0.549 53 P HA 0.086 nan 4.420 nan 0.000 0.261 53 P C -0.193 177.123 177.300 0.026 0.000 1.173 53 P CA 0.201 63.314 63.100 0.020 0.000 0.760 53 P CB 0.219 31.926 31.700 0.012 0.000 0.783 54 K N 2.594 123.012 120.400 0.029 0.000 2.508 54 K HA 0.689 5.059 4.320 0.084 0.000 0.260 54 K C -1.436 175.170 176.600 0.009 0.000 0.949 54 K CA -0.933 55.390 56.287 0.061 0.000 0.834 54 K CB 1.700 34.305 32.500 0.174 0.000 1.365 54 K HN 0.194 nan 8.250 nan 0.000 0.437 55 I N 2.511 123.080 120.570 -0.002 0.000 2.498 55 I HA 0.432 4.653 4.170 0.084 0.000 0.290 55 I C -0.849 175.249 176.117 -0.032 0.000 1.032 55 I CA -1.019 60.209 61.300 -0.120 0.000 1.073 55 I CB 1.984 39.818 38.000 -0.277 0.000 1.251 55 I HN 0.514 nan 8.210 nan 0.000 0.426 56 I N 6.040 126.530 120.570 -0.134 0.000 2.439 56 I HA 0.304 4.525 4.170 0.084 0.000 0.285 56 I C -1.250 174.782 176.117 -0.141 0.000 1.021 56 I CA -0.559 60.732 61.300 -0.015 0.000 1.091 56 I CB 1.382 39.385 38.000 0.005 0.000 1.242 56 I HN 0.380 nan 8.210 nan 0.000 0.439 57 Y N 6.386 126.732 120.300 0.076 0.000 2.341 57 Y HA 0.465 5.066 4.550 0.085 0.000 0.340 57 Y C 0.325 176.246 175.900 0.035 0.000 0.997 57 Y CA -0.445 57.683 58.100 0.047 0.000 1.149 57 Y CB 1.056 39.542 38.460 0.045 0.000 1.171 57 Y HN 0.356 nan 8.280 nan 0.000 0.494 58 I N 4.693 125.346 120.570 0.138 0.000 2.325 58 I HA 0.214 4.435 4.170 0.084 0.000 0.291 58 I C -0.069 176.085 176.117 0.061 0.000 1.019 58 I CA -0.546 60.798 61.300 0.074 0.000 1.302 58 I CB 0.916 38.924 38.000 0.013 0.000 1.401 58 I HN 0.451 nan 8.210 nan 0.000 0.485 59 K N 6.015 126.444 120.400 0.049 0.000 2.316 59 K HA 0.548 4.919 4.320 0.084 0.000 0.267 59 K C 0.338 176.938 176.600 0.000 0.000 1.025 59 K CA 0.066 56.367 56.287 0.025 0.000 0.896 59 K CB 1.065 33.582 32.500 0.028 0.000 1.124 59 K HN 0.865 nan 8.250 nan 0.000 0.451 60 G N 2.238 111.028 108.800 -0.017 0.000 2.562 60 G HA2 -0.255 3.755 3.960 0.084 0.000 0.250 60 G HA3 -0.255 3.755 3.960 0.084 0.000 0.250 60 G C -0.639 174.234 174.900 -0.045 0.000 1.269 60 G CA -0.459 44.623 45.100 -0.029 0.000 0.919 60 G HN 0.527 nan 8.290 nan 0.000 0.574 61 T N 1.137 115.667 114.554 -0.041 0.000 2.744 61 T HA 0.571 4.971 4.350 0.084 0.000 0.291 61 T C 0.481 175.159 174.700 -0.036 0.000 0.957 61 T CA 0.033 62.102 62.100 -0.052 0.000 1.002 61 T CB 0.602 69.443 68.868 -0.046 0.000 0.919 61 T HN 0.542 nan 8.240 nan 0.000 0.468 62 I N 3.452 123.995 120.570 -0.044 0.000 2.337 62 I HA 0.213 4.434 4.170 0.084 0.000 0.285 62 I C 0.054 176.167 176.117 -0.006 0.000 1.041 62 I CA -0.798 60.495 61.300 -0.013 0.000 1.199 62 I CB 0.979 38.987 38.000 0.012 0.000 1.370 62 I HN 0.466 nan 8.210 nan 0.000 0.470 63 D N 6.950 127.353 120.400 0.005 0.000 2.317 63 D HA 0.166 4.856 4.640 0.084 0.000 0.252 63 D C 0.736 177.061 176.300 0.042 0.000 1.174 63 D CA -0.110 53.900 54.000 0.017 0.000 0.866 63 D CB 1.114 41.921 40.800 0.012 0.000 1.127 63 D HN 0.340 nan 8.370 nan 0.000 0.467 64 M N 2.232 121.867 119.600 0.057 0.000 2.509 64 M HA 0.040 4.571 4.480 0.084 0.000 0.250 64 M C 0.361 176.717 176.300 0.094 0.000 1.132 64 M CA 0.217 55.562 55.300 0.075 0.000 1.080 64 M CB -0.292 32.359 32.600 0.085 0.000 1.408 64 M HN 0.289 nan 8.290 nan 0.000 0.484 65 N N 2.296 121.062 118.700 0.110 0.000 3.331 65 N HA 0.217 5.007 4.740 0.084 0.000 0.303 65 N C -0.499 175.081 175.510 0.116 0.000 1.326 65 N CA 0.102 53.262 53.050 0.184 0.000 1.207 65 N CB 0.653 39.278 38.487 0.230 0.000 1.477 65 N HN 0.141 nan 8.380 nan 0.000 0.541 66 V N -2.177 117.795 119.914 0.096 0.000 3.130 66 V HA 0.566 4.736 4.120 0.084 0.000 0.310 66 V C -0.153 175.972 176.094 0.052 0.000 1.158 66 V CA -1.175 61.154 62.300 0.048 0.000 1.029 66 V CB 2.057 33.898 31.823 0.031 0.000 1.057 66 V HN 0.103 nan 8.190 nan 0.000 0.436 67 D N 0.051 120.464 120.400 0.022 0.000 2.478 67 D HA 0.249 4.939 4.640 0.084 0.000 0.274 67 D C 0.519 176.833 176.300 0.023 0.000 1.234 67 D CA -0.140 53.875 54.000 0.025 0.000 1.069 67 D CB 0.266 41.069 40.800 0.005 0.000 1.113 67 D HN 0.485 nan 8.370 nan 0.000 0.571 68 D N -1.345 119.067 120.400 0.020 0.000 2.312 68 D HA -0.069 4.622 4.640 0.084 0.000 0.211 68 D C 0.515 176.822 176.300 0.011 0.000 0.964 68 D CA 0.608 54.618 54.000 0.017 0.000 0.877 68 D CB -0.142 40.667 40.800 0.016 0.000 0.924 68 D HN 0.306 nan 8.370 nan 0.000 0.515 69 N N 0.240 118.944 118.700 0.008 0.000 2.268 69 N HA 0.105 4.896 4.740 0.084 0.000 0.204 69 N C 0.756 176.268 175.510 0.003 0.000 1.124 69 N CA -0.027 53.025 53.050 0.004 0.000 0.838 69 N CB 0.832 39.319 38.487 0.001 0.000 0.994 69 N HN 0.170 nan 8.380 nan 0.000 0.489 70 L N -1.278 119.949 121.223 0.006 0.000 4.560 70 L HA -0.277 4.113 4.340 0.084 0.000 0.415 70 L C -0.291 176.579 176.870 -0.001 0.000 1.123 70 L CA 0.803 55.647 54.840 0.006 0.000 0.991 70 L CB -1.804 40.258 42.059 0.006 0.000 2.127 70 L HN 0.089 nan 8.230 nan 0.000 0.765 71 K N 1.218 121.614 120.400 -0.007 0.000 2.276 71 K HA 0.360 4.731 4.320 0.084 0.000 0.283 71 K C -2.079 174.505 176.600 -0.025 0.000 1.044 71 K CA -1.662 54.614 56.287 -0.018 0.000 0.944 71 K CB 0.528 33.014 32.500 -0.024 0.000 1.012 71 K HN -0.197 nan 8.250 nan 0.000 0.472 72 P HA -0.062 nan 4.420 nan 0.000 0.262 72 P C -0.895 176.356 177.300 -0.082 0.000 1.182 72 P CA 0.462 63.540 63.100 -0.037 0.000 0.761 72 P CB 0.439 32.117 31.700 -0.036 0.000 0.795 73 L N 2.602 123.763 121.223 -0.104 0.000 2.334 73 L HA 0.804 5.194 4.340 0.084 0.000 0.273 73 L C 1.024 177.697 176.870 -0.328 0.000 1.013 73 L CA -0.210 54.462 54.840 -0.280 0.000 0.816 73 L CB 2.027 43.849 42.059 -0.393 0.000 1.278 73 L HN 0.479 nan 8.230 nan 0.000 0.431 74 G N 0.435 108.925 108.800 -0.516 0.000 3.086 74 G HA2 0.364 4.375 3.960 0.084 0.000 0.282 74 G HA3 0.364 4.375 3.960 0.084 0.000 0.282 74 G C 0.211 174.640 174.900 -0.784 0.000 1.343 74 G CA -0.672 44.080 45.100 -0.582 0.000 0.895 74 G HN 0.560 nan 8.290 nan 0.000 0.557 75 L N -0.141 120.556 121.223 -0.877 0.000 1.990 75 L HA -0.138 4.253 4.340 0.084 0.000 0.213 75 L C 2.372 179.191 176.870 -0.085 0.000 1.072 75 L CA 1.586 56.104 54.840 -0.536 0.000 0.755 75 L CB -0.077 41.800 42.059 -0.303 0.000 0.889 75 L HN 0.441 nan 8.230 nan 0.000 0.432 76 N N -0.284 118.354 118.700 -0.104 0.000 2.396 76 N HA -0.149 4.642 4.740 0.084 0.000 0.180 76 N C 1.281 176.768 175.510 -0.038 0.000 1.028 76 N CA 1.150 54.195 53.050 -0.008 0.000 0.893 76 N CB -0.266 38.210 38.487 -0.017 0.000 0.967 76 N HN 0.492 nan 8.380 nan 0.000 0.440 77 D N -0.150 120.146 120.400 -0.173 0.000 2.144 77 D HA -0.118 4.573 4.640 0.084 0.000 0.200 77 D C 1.159 177.390 176.300 -0.114 0.000 0.978 77 D CA 1.021 54.888 54.000 -0.222 0.000 0.833 77 D CB 0.001 40.548 40.800 -0.422 0.000 0.961 77 D HN 0.335 nan 8.370 nan 0.000 0.470 78 Y N 0.848 121.198 120.300 0.083 0.000 2.476 78 Y HA 0.131 4.732 4.550 0.084 0.000 0.283 78 Y C 1.082 177.034 175.900 0.087 0.000 1.109 78 Y CA -0.265 57.919 58.100 0.141 0.000 1.246 78 Y CB -0.245 38.410 38.460 0.325 0.000 1.068 78 Y HN -0.269 nan 8.280 nan 0.000 0.552 79 K N 2.465 123.063 120.400 0.330 0.000 2.504 79 K HA -0.144 4.227 4.320 0.084 0.000 0.278 79 K C -0.406 176.235 176.600 0.069 0.000 1.025 79 K CA 0.308 56.719 56.287 0.207 0.000 1.093 79 K CB 0.018 32.700 32.500 0.302 0.000 0.873 79 K HN 0.173 nan 8.250 nan 0.000 0.483 80 D N 5.040 125.424 120.400 -0.028 0.000 2.424 80 D HA 0.012 4.702 4.640 0.084 0.000 0.244 80 D C -1.325 175.034 176.300 0.099 0.000 1.134 80 D CA -1.465 52.547 54.000 0.021 0.000 0.881 80 D CB 0.989 41.782 40.800 -0.013 0.000 1.191 80 D HN 0.283 nan 8.370 nan 0.000 0.445 81 P HA -0.170 nan 4.420 nan 0.000 0.221 81 P C 0.317 177.668 177.300 0.085 0.000 1.145 81 P CA 1.219 64.364 63.100 0.075 0.000 0.795 81 P CB 0.215 31.946 31.700 0.051 0.000 0.775 82 E N -2.356 117.903 120.200 0.100 0.000 2.474 82 E HA -0.005 4.396 4.350 0.084 0.000 0.195 82 E C 0.129 176.818 176.600 0.148 0.000 1.039 82 E CA -0.388 56.072 56.400 0.100 0.000 0.881 82 E CB -0.039 29.714 29.700 0.089 0.000 0.970 82 E HN 0.259 nan 8.360 nan 0.000 0.486 83 Y N 1.369 121.705 120.300 0.061 0.000 2.299 83 Y HA 0.253 4.853 4.550 0.083 0.000 0.326 83 Y C -0.800 175.169 175.900 0.115 0.000 1.164 83 Y CA -0.430 57.729 58.100 0.099 0.000 1.234 83 Y CB 0.988 39.492 38.460 0.073 0.000 1.219 83 Y HN -0.210 nan 8.280 nan 0.000 0.497 84 D N 4.687 124.669 120.400 -0.697 0.000 2.891 84 D HA 0.124 4.814 4.640 0.084 0.000 0.224 84 D C -0.107 175.802 176.300 -0.651 0.000 1.321 84 D CA -0.546 53.148 54.000 -0.510 0.000 0.929 84 D CB 1.313 41.991 40.800 -0.203 0.000 1.551 84 D HN 0.554 nan 8.370 nan 0.000 0.574 85 L N 3.914 124.853 121.223 -0.474 0.000 2.012 85 L HA -0.014 4.376 4.340 0.084 0.000 0.210 85 L C 1.610 178.366 176.870 -0.190 0.000 1.073 85 L CA 2.337 57.025 54.840 -0.253 0.000 0.748 85 L CB -0.545 41.459 42.059 -0.093 0.000 0.891 85 L HN 0.733 nan 8.230 nan 0.000 0.431 86 D N -0.649 119.643 120.400 -0.180 0.000 2.116 86 D HA -0.266 4.425 4.640 0.084 0.000 0.193 86 D C 2.035 178.254 176.300 -0.135 0.000 0.998 86 D CA 1.916 55.821 54.000 -0.159 0.000 0.836 86 D CB -0.054 40.674 40.800 -0.120 0.000 0.951 86 D HN 0.380 nan 8.370 nan 0.000 0.449 87 K N -1.374 118.945 120.400 -0.135 0.000 2.217 87 K HA -0.125 4.246 4.320 0.084 0.000 0.202 87 K C 2.065 178.575 176.600 -0.149 0.000 1.051 87 K CA 0.597 56.802 56.287 -0.136 0.000 0.952 87 K CB -0.260 32.167 32.500 -0.122 0.000 0.736 87 K HN 0.308 nan 8.250 nan 0.000 0.453 88 Y N 1.783 121.966 120.300 -0.196 0.000 2.145 88 Y HA -0.204 4.397 4.550 0.083 0.000 0.286 88 Y C 1.836 177.718 175.900 -0.030 0.000 1.145 88 Y CA 1.376 59.448 58.100 -0.047 0.000 1.148 88 Y CB -0.076 38.472 38.460 0.148 0.000 0.981 88 Y HN -0.090 nan 8.280 nan 0.000 0.507 89 L N -0.076 121.198 121.223 0.085 0.000 2.027 89 L HA -0.214 4.176 4.340 0.084 0.000 0.206 89 L C 2.604 179.472 176.870 -0.003 0.000 1.074 89 L CA 1.458 56.331 54.840 0.055 0.000 0.745 89 L CB -0.552 41.394 42.059 -0.188 0.000 0.898 89 L HN 0.075 nan 8.230 nan 0.000 0.433 90 K N 0.048 120.385 120.400 -0.104 0.000 2.032 90 K HA -0.213 4.157 4.320 0.084 0.000 0.209 90 K C 2.181 178.643 176.600 -0.230 0.000 1.048 90 K CA 1.508 57.721 56.287 -0.123 0.000 0.927 90 K CB -0.220 32.206 32.500 -0.122 0.000 0.712 90 K HN 0.303 nan 8.250 nan 0.000 0.441 91 A N 0.445 122.991 122.820 -0.457 0.000 1.873 91 A HA -0.184 4.186 4.320 0.084 0.000 0.218 91 A C 1.335 178.353 177.584 -0.943 0.000 1.193 91 A CA 1.627 53.148 52.037 -0.861 0.000 0.629 91 A CB -0.581 17.508 19.000 -1.519 0.000 0.826 91 A HN 0.389 nan 8.150 nan 0.000 0.447 92 Y N -0.287 119.737 120.300 -0.460 0.000 2.584 92 Y HA 0.242 4.842 4.550 0.084 0.000 0.254 92 Y C 0.286 175.951 175.900 -0.391 0.000 1.177 92 Y CA -1.497 56.243 58.100 -0.599 0.000 1.216 92 Y CB -0.207 37.819 38.460 -0.724 0.000 1.172 92 Y HN 0.208 nan 8.280 nan 0.000 0.529 93 D N 2.732 122.991 120.400 -0.236 0.000 2.502 93 D HA -0.049 4.642 4.640 0.084 0.000 0.249 93 D C -1.688 174.463 176.300 -0.248 0.000 1.188 93 D CA -1.083 52.644 54.000 -0.455 0.000 0.890 93 D CB 1.354 42.096 40.800 -0.097 0.000 1.140 93 D HN 0.104 nan 8.370 nan 0.000 0.505 94 P HA -0.228 nan 4.420 nan 0.000 0.217 94 P C 1.550 178.850 177.300 0.001 0.000 1.151 94 P CA 1.613 64.685 63.100 -0.047 0.000 0.849 94 P CB 0.064 31.732 31.700 -0.053 0.000 0.787 95 S N -0.957 114.721 115.700 -0.036 0.000 2.372 95 S HA -0.226 4.295 4.470 0.084 0.000 0.227 95 S C 1.881 176.490 174.600 0.015 0.000 1.044 95 S CA 2.719 60.917 58.200 -0.003 0.000 1.050 95 S CB -1.460 61.738 63.200 -0.003 0.000 0.901 95 S HN 0.363 nan 8.310 nan 0.000 0.447 96 T N -4.177 110.399 114.554 0.037 0.000 3.000 96 T HA 0.148 4.549 4.350 0.084 0.000 0.248 96 T C 1.608 176.376 174.700 0.113 0.000 1.034 96 T CA 0.278 62.413 62.100 0.057 0.000 1.060 96 T CB -0.450 68.451 68.868 0.054 0.000 0.983 96 T HN 0.659 nan 8.240 nan 0.000 0.482 97 W N 2.756 124.030 121.300 -0.043 0.000 2.630 97 W HA 0.354 5.065 4.660 0.084 0.000 0.271 97 W C 0.996 177.521 176.519 0.010 0.000 1.244 97 W CA 0.949 58.292 57.345 -0.003 0.000 1.353 97 W CB 0.002 29.485 29.460 0.039 0.000 1.080 97 W HN 0.553 nan 8.180 nan 0.000 0.594 98 G N 1.752 110.593 108.800 0.068 0.000 2.542 98 G HA2 -0.317 3.694 3.960 0.084 0.000 0.235 98 G HA3 -0.317 3.694 3.960 0.084 0.000 0.235 98 G C 0.425 175.368 174.900 0.072 0.000 1.286 98 G CA 0.255 45.346 45.100 -0.015 0.000 0.904 98 G HN 0.171 nan 8.290 nan 0.000 0.577 99 K N 0.804 121.199 120.400 -0.008 0.000 2.358 99 K HA 0.087 4.457 4.320 0.084 0.000 0.197 99 K C 1.138 177.736 176.600 -0.003 0.000 1.025 99 K CA 0.420 56.719 56.287 0.021 0.000 1.104 99 K CB 0.297 32.789 32.500 -0.014 0.000 0.855 99 K HN 0.677 nan 8.250 nan 0.000 0.531 100 K N 1.837 122.193 120.400 -0.074 0.000 2.319 100 K HA 0.065 4.435 4.320 0.084 0.000 0.265 100 K C -0.128 176.589 176.600 0.195 0.000 1.000 100 K CA -0.343 55.913 56.287 -0.052 0.000 0.943 100 K CB 0.853 33.211 32.500 -0.236 0.000 0.950 100 K HN -0.066 nan 8.250 nan 0.000 0.485 101 E N 2.573 122.852 120.200 0.131 0.000 2.465 101 E HA 0.014 4.414 4.350 0.084 0.000 0.260 101 E C -1.979 174.796 176.600 0.292 0.000 0.980 101 E CA -1.670 54.804 56.400 0.124 0.000 0.927 101 E CB 0.255 29.976 29.700 0.035 0.000 0.934 101 E HN 0.350 nan 8.360 nan 0.000 0.459 102 P HA -0.053 nan 4.420 nan 0.000 0.262 102 P C -1.176 175.962 177.300 -0.269 0.000 1.182 102 P CA 0.425 63.173 63.100 -0.586 0.000 0.761 102 P CB 0.776 31.764 31.700 -1.186 0.000 0.795 103 S N 1.426 117.088 115.700 -0.063 0.000 2.615 103 S HA 0.830 5.351 4.470 0.084 0.000 0.269 103 S C -0.139 174.615 174.600 0.257 0.000 1.161 103 S CA -0.122 58.167 58.200 0.149 0.000 0.817 103 S CB 1.355 64.700 63.200 0.242 0.000 1.131 103 S HN 0.869 nan 8.310 nan 0.000 0.467 104 G N 0.713 109.637 108.800 0.206 0.000 2.627 104 G HA2 -0.088 3.923 3.960 0.084 0.000 0.214 104 G HA3 -0.088 3.923 3.960 0.084 0.000 0.214 104 G C 0.550 175.551 174.900 0.168 0.000 1.331 104 G CA 0.323 45.535 45.100 0.186 0.000 0.891 104 G HN 1.530 nan 8.290 nan 0.000 0.539 105 T N 0.605 115.236 114.554 0.128 0.000 2.635 105 T HA -0.174 4.227 4.350 0.084 0.000 0.267 105 T C 2.392 177.195 174.700 0.172 0.000 1.040 105 T CA 2.263 64.432 62.100 0.116 0.000 1.156 105 T CB -0.301 68.609 68.868 0.071 0.000 0.863 105 T HN 0.528 nan 8.240 nan 0.000 0.430 106 Q N 0.496 120.411 119.800 0.192 0.000 2.046 106 Q HA -0.081 4.310 4.340 0.084 0.000 0.200 106 Q C 2.471 178.807 176.000 0.561 0.000 0.975 106 Q CA 1.433 57.442 55.803 0.343 0.000 0.836 106 Q CB -0.548 28.321 28.738 0.218 0.000 0.896 106 Q HN 0.510 nan 8.270 nan 0.000 0.428 107 E N 1.393 121.897 120.200 0.507 0.000 2.085 107 E HA -0.194 4.206 4.350 0.084 0.000 0.194 107 E C 1.682 178.431 176.600 0.248 0.000 0.994 107 E CA 1.642 58.275 56.400 0.388 0.000 0.801 107 E CB -0.035 29.693 29.700 0.047 0.000 0.743 107 E HN 0.398 nan 8.360 nan 0.000 0.453 108 E N -0.358 119.955 120.200 0.187 0.000 2.077 108 E HA -0.178 4.222 4.350 0.084 0.000 0.193 108 E C 2.013 178.675 176.600 0.104 0.000 0.989 108 E CA 1.061 57.533 56.400 0.120 0.000 0.800 108 E CB -0.233 29.528 29.700 0.102 0.000 0.746 108 E HN 0.399 nan 8.360 nan 0.000 0.452 109 A N 1.379 124.295 122.820 0.159 0.000 1.930 109 A HA -0.165 4.205 4.320 0.084 0.000 0.217 109 A C 2.089 179.696 177.584 0.039 0.000 1.175 109 A CA 1.097 53.219 52.037 0.142 0.000 0.627 109 A CB -0.355 18.793 19.000 0.247 0.000 0.815 109 A HN 0.048 nan 8.150 nan 0.000 0.443 110 R N -0.309 120.261 120.500 0.118 0.000 2.081 110 R HA -0.116 4.274 4.340 0.084 0.000 0.235 110 R C 2.277 178.443 176.300 -0.223 0.000 1.131 110 R CA 1.414 57.390 56.100 -0.206 0.000 0.960 110 R CB -0.361 29.984 30.300 0.075 0.000 0.856 110 R HN 0.456 nan 8.270 nan 0.000 0.436 111 A N 0.967 123.753 122.820 -0.057 0.000 1.930 111 A HA -0.116 4.254 4.320 0.084 0.000 0.217 111 A C 2.153 179.679 177.584 -0.097 0.000 1.175 111 A CA 1.032 53.037 52.037 -0.053 0.000 0.627 111 A CB -0.341 18.660 19.000 0.003 0.000 0.815 111 A HN 0.307 nan 8.150 nan 0.000 0.443 112 R N -0.287 120.152 120.500 -0.101 0.000 2.092 112 R HA -0.051 4.339 4.340 0.084 0.000 0.231 112 R C 2.425 178.601 176.300 -0.206 0.000 1.119 112 R CA 1.438 57.474 56.100 -0.106 0.000 0.970 112 R CB -0.322 29.944 30.300 -0.058 0.000 0.864 112 R HN 0.502 nan 8.270 nan 0.000 0.440 113 S N 0.922 116.371 115.700 -0.419 0.000 2.383 113 S HA -0.183 4.337 4.470 0.084 0.000 0.227 113 S C 1.881 176.073 174.600 -0.680 0.000 1.026 113 S CA 1.026 58.738 58.200 -0.814 0.000 0.981 113 S CB -0.127 61.990 63.200 -1.805 0.000 0.818 113 S HN 0.371 nan 8.310 nan 0.000 0.472 114 Q N 1.430 120.973 119.800 -0.428 0.000 2.046 114 Q HA -0.123 4.267 4.340 0.084 0.000 0.200 114 Q C 1.699 177.709 176.000 0.016 0.000 0.975 114 Q CA 1.286 57.065 55.803 -0.040 0.000 0.836 114 Q CB -0.160 28.573 28.738 -0.008 0.000 0.896 114 Q HN 0.452 nan 8.270 nan 0.000 0.428 115 K N 0.177 120.556 120.400 -0.035 0.000 2.209 115 K HA -0.103 4.267 4.320 0.084 0.000 0.204 115 K C 1.796 178.388 176.600 -0.013 0.000 1.048 115 K CA 1.104 57.389 56.287 -0.003 0.000 0.940 115 K CB -0.028 32.465 32.500 -0.011 0.000 0.729 115 K HN 0.259 nan 8.250 nan 0.000 0.451 116 N N 1.264 119.940 118.700 -0.041 0.000 2.106 116 N HA -0.189 4.602 4.740 0.084 0.000 0.188 116 N C 1.814 177.261 175.510 -0.105 0.000 1.029 116 N CA 1.124 54.175 53.050 0.000 0.000 0.848 116 N CB -0.199 38.327 38.487 0.065 0.000 1.007 116 N HN 0.314 nan 8.380 nan 0.000 0.423 117 Q N 1.222 120.812 119.800 -0.349 0.000 2.079 117 Q HA -0.105 4.285 4.340 0.084 0.000 0.200 117 Q C 2.000 177.772 176.000 -0.380 0.000 0.974 117 Q CA 1.302 56.572 55.803 -0.889 0.000 0.840 117 Q CB 0.037 28.367 28.738 -0.681 0.000 0.898 117 Q HN 0.237 nan 8.270 nan 0.000 0.430 118 K N -0.068 120.276 120.400 -0.094 0.000 2.113 118 K HA -0.195 4.175 4.320 0.084 0.000 0.208 118 K C 1.815 178.391 176.600 -0.040 0.000 1.047 118 K CA 1.384 57.674 56.287 0.006 0.000 0.928 118 K CB -0.289 32.320 32.500 0.181 0.000 0.716 118 K HN 0.286 nan 8.250 nan 0.000 0.446 119 A N 1.278 124.082 122.820 -0.026 0.000 2.070 119 A HA -0.105 4.266 4.320 0.084 0.000 0.220 119 A C 1.906 179.494 177.584 0.005 0.000 1.159 119 A CA 0.985 53.024 52.037 0.002 0.000 0.656 119 A CB -0.218 18.795 19.000 0.022 0.000 0.800 119 A HN 0.267 nan 8.150 nan 0.000 0.453 120 R N -0.674 119.819 120.500 -0.012 0.000 2.105 120 R HA 0.020 4.410 4.340 0.084 0.000 0.214 120 R C 2.110 178.406 176.300 -0.006 0.000 1.091 120 R CA 1.578 57.697 56.100 0.031 0.000 1.007 120 R CB -1.321 29.060 30.300 0.135 0.000 0.912 120 R HN 0.613 nan 8.270 nan 0.000 0.450 121 V N -1.764 118.087 119.914 -0.105 0.000 2.725 121 V HA 0.229 4.399 4.120 0.084 0.000 0.247 121 V C 1.298 177.350 176.094 -0.069 0.000 1.058 121 V CA 0.400 62.621 62.300 -0.132 0.000 1.080 121 V CB -0.222 31.392 31.823 -0.347 0.000 0.713 121 V HN 0.029 nan 8.190 nan 0.000 0.465 122 M N 1.265 120.824 119.600 -0.067 0.000 2.209 122 M HA 0.636 5.167 4.480 0.084 0.000 0.355 122 M C -1.421 174.907 176.300 0.047 0.000 1.171 122 M CA -0.221 55.099 55.300 0.034 0.000 1.069 122 M CB 1.668 34.316 32.600 0.081 0.000 1.622 122 M HN 0.130 nan 8.290 nan 0.000 0.459 123 V N 4.565 124.520 119.914 0.068 0.000 2.668 123 V HA 0.335 4.506 4.120 0.084 0.000 0.304 123 V C -1.282 174.792 176.094 -0.033 0.000 1.071 123 V CA -0.848 61.452 62.300 -0.001 0.000 0.894 123 V CB 2.434 34.238 31.823 -0.031 0.000 1.008 123 V HN 0.773 nan 8.190 nan 0.000 0.425 124 D N 4.888 125.259 120.400 -0.048 0.000 2.256 124 D HA 0.412 5.102 4.640 0.084 0.000 0.250 124 D C -0.214 176.025 176.300 -0.102 0.000 1.093 124 D CA -0.136 53.835 54.000 -0.048 0.000 0.882 124 D CB 1.387 42.173 40.800 -0.024 0.000 1.185 124 D HN 0.188 nan 8.370 nan 0.000 0.437 125 I N 4.377 124.892 120.570 -0.092 0.000 2.315 125 I HA 0.239 4.459 4.170 0.084 0.000 0.291 125 I C -1.995 174.094 176.117 -0.047 0.000 1.006 125 I CA -2.541 58.694 61.300 -0.108 0.000 1.265 125 I CB 0.639 38.580 38.000 -0.098 0.000 1.387 125 I HN 0.039 nan 8.210 nan 0.000 0.475 126 P HA 0.210 nan 4.420 nan 0.000 0.274 126 P C -0.381 176.922 177.300 0.004 0.000 1.256 126 P CA -0.467 62.623 63.100 -0.018 0.000 0.795 126 P CB 0.807 32.493 31.700 -0.023 0.000 1.038 127 A N 1.217 124.048 122.820 0.017 0.000 2.483 127 A HA 0.113 4.483 4.320 0.084 0.000 0.238 127 A C 0.636 178.240 177.584 0.032 0.000 1.070 127 A CA -0.054 52.003 52.037 0.033 0.000 0.770 127 A CB -1.022 17.999 19.000 0.035 0.000 1.008 127 A HN 0.751 nan 8.150 nan 0.000 0.497 128 N N 0.079 118.804 118.700 0.043 0.000 2.726 128 N HA -0.125 4.666 4.740 0.084 0.000 0.253 128 N C -0.673 174.857 175.510 0.033 0.000 1.059 128 N CA 1.439 54.512 53.050 0.039 0.000 0.701 128 N CB -1.634 36.870 38.487 0.029 0.000 0.899 128 N HN 0.714 nan 8.380 nan 0.000 0.548 129 T N 0.532 115.108 114.554 0.037 0.000 2.848 129 T HA 0.469 4.869 4.350 0.084 0.000 0.285 129 T C 0.138 174.854 174.700 0.026 0.000 0.995 129 T CA -0.338 61.775 62.100 0.021 0.000 0.970 129 T CB 2.251 71.121 68.868 0.004 0.000 0.976 129 T HN 0.039 nan 8.240 nan 0.000 0.441 130 T N 3.590 118.139 114.554 -0.009 0.000 2.779 130 T HA 0.596 4.997 4.350 0.084 0.000 0.280 130 T C -0.184 174.476 174.700 -0.066 0.000 0.987 130 T CA -0.509 61.575 62.100 -0.027 0.000 0.966 130 T CB 0.387 69.214 68.868 -0.067 0.000 0.933 130 T HN 0.440 nan 8.240 nan 0.000 0.442 131 I N 4.125 124.684 120.570 -0.020 0.000 2.382 131 I HA 0.537 4.758 4.170 0.084 0.000 0.285 131 I C -0.183 175.920 176.117 -0.023 0.000 1.007 131 I CA -1.132 60.162 61.300 -0.009 0.000 1.142 131 I CB 1.419 39.490 38.000 0.118 0.000 1.289 131 I HN 0.375 nan 8.210 nan 0.000 0.453 132 V N 2.204 122.052 119.914 -0.111 0.000 2.823 132 V HA 0.882 5.053 4.120 0.084 0.000 0.312 132 V C 0.221 176.295 176.094 -0.034 0.000 1.072 132 V CA -0.645 61.602 62.300 -0.089 0.000 0.937 132 V CB 1.569 33.318 31.823 -0.123 0.000 1.013 132 V HN 0.719 nan 8.190 nan 0.000 0.430 133 G N 1.754 110.535 108.800 -0.032 0.000 2.390 133 G HA2 0.488 4.499 3.960 0.084 0.000 0.270 133 G HA3 0.488 4.499 3.960 0.084 0.000 0.270 133 G C -0.083 174.848 174.900 0.052 0.000 1.211 133 G CA -0.308 44.783 45.100 -0.015 0.000 0.842 133 G HN 0.930 nan 8.290 nan 0.000 0.519 134 S N 0.598 116.350 115.700 0.086 0.000 2.499 134 S HA 0.695 5.216 4.470 0.084 0.000 0.279 134 S C 0.954 175.563 174.600 0.015 0.000 1.219 134 S CA 0.558 58.807 58.200 0.081 0.000 1.062 134 S CB 0.999 64.245 63.200 0.076 0.000 0.978 134 S HN 1.801 nan 8.310 nan 0.000 0.489 135 G N 2.518 111.319 108.800 0.001 0.000 2.593 135 G HA2 -0.265 3.746 3.960 0.084 0.000 0.237 135 G HA3 -0.265 3.746 3.960 0.084 0.000 0.237 135 G C 0.583 175.465 174.900 -0.030 0.000 1.312 135 G CA 0.169 45.258 45.100 -0.019 0.000 0.896 135 G HN 1.151 nan 8.290 nan 0.000 0.574 136 T N -2.327 112.207 114.554 -0.033 0.000 3.054 136 T HA 0.271 4.672 4.350 0.084 0.000 0.255 136 T C 1.049 175.723 174.700 -0.044 0.000 1.035 136 T CA 1.079 63.157 62.100 -0.038 0.000 0.941 136 T CB -0.072 68.778 68.868 -0.030 0.000 1.026 136 T HN 1.419 nan 8.240 nan 0.000 0.533 137 N N 1.013 119.685 118.700 -0.047 0.000 2.299 137 N HA 0.337 5.128 4.740 0.084 0.000 0.246 137 N C -0.073 175.393 175.510 -0.073 0.000 1.254 137 N CA -0.480 52.537 53.050 -0.055 0.000 0.879 137 N CB 0.220 38.683 38.487 -0.040 0.000 1.214 137 N HN 0.394 nan 8.380 nan 0.000 0.510 138 A N 0.967 123.735 122.820 -0.087 0.000 2.492 138 A HA 0.438 4.809 4.320 0.084 0.000 0.254 138 A C -0.002 177.465 177.584 -0.195 0.000 1.091 138 A CA 0.101 52.067 52.037 -0.117 0.000 0.768 138 A CB 0.290 19.227 19.000 -0.106 0.000 1.028 138 A HN 0.322 nan 8.150 nan 0.000 0.498 139 K N 1.561 121.839 120.400 -0.204 0.000 2.464 139 K HA 0.571 4.942 4.320 0.084 0.000 0.253 139 K C -1.652 174.775 176.600 -0.288 0.000 0.933 139 K CA -0.714 55.413 56.287 -0.267 0.000 0.801 139 K CB 2.675 35.073 32.500 -0.170 0.000 1.271 139 K HN 0.375 nan 8.250 nan 0.000 0.430 140 V N 2.858 122.515 119.914 -0.429 0.000 2.378 140 V HA 0.322 4.493 4.120 0.084 0.000 0.288 140 V C -0.636 175.360 176.094 -0.162 0.000 1.016 140 V CA -0.866 61.246 62.300 -0.314 0.000 0.840 140 V CB 1.638 33.145 31.823 -0.526 0.000 0.994 140 V HN 0.452 nan 8.190 nan 0.000 0.431 141 V N 4.203 124.078 119.914 -0.065 0.000 2.384 141 V HA 0.731 4.902 4.120 0.084 0.000 0.287 141 V C 1.112 177.223 176.094 0.028 0.000 1.020 141 V CA 0.573 62.862 62.300 -0.017 0.000 0.850 141 V CB 0.794 32.602 31.823 -0.024 0.000 0.987 141 V HN 1.137 nan 8.190 nan 0.000 0.436 142 G N 4.029 112.864 108.800 0.058 0.000 2.234 142 G HA2 -0.183 3.828 3.960 0.084 0.000 0.260 142 G HA3 -0.183 3.828 3.960 0.084 0.000 0.260 142 G C 0.623 175.559 174.900 0.060 0.000 0.987 142 G CA -0.026 45.118 45.100 0.073 0.000 0.625 142 G HN 1.348 nan 8.290 nan 0.000 0.532 143 G N -0.218 108.632 108.800 0.083 0.000 2.432 143 G HA2 0.455 4.466 3.960 0.084 0.000 0.257 143 G HA3 0.455 4.466 3.960 0.084 0.000 0.257 143 G C -0.212 174.773 174.900 0.142 0.000 1.238 143 G CA 0.305 45.478 45.100 0.122 0.000 0.838 143 G HN 0.645 nan 8.290 nan 0.000 0.547 144 N N 1.212 120.019 118.700 0.177 0.000 2.626 144 N HA 0.295 5.086 4.740 0.084 0.000 0.249 144 N C -0.749 174.974 175.510 0.354 0.000 1.021 144 N CA -0.715 52.458 53.050 0.205 0.000 0.886 144 N CB 0.447 39.054 38.487 0.201 0.000 1.149 144 N HN 0.141 nan 8.380 nan 0.000 0.517 145 F N 1.788 121.787 119.950 0.082 0.000 2.538 145 F HA 0.143 4.723 4.527 0.088 0.000 0.371 145 F C 0.852 176.673 175.800 0.035 0.000 1.087 145 F CA -0.273 57.768 58.000 0.068 0.000 1.250 145 F CB 0.838 39.892 39.000 0.090 0.000 1.110 145 F HN 0.471 nan 8.300 nan 0.000 0.570 146 Q N 3.926 123.830 119.800 0.174 0.000 2.333 146 Q HA 0.601 4.992 4.340 0.084 0.000 0.267 146 Q C -1.434 174.603 176.000 0.061 0.000 1.012 146 Q CA -0.555 55.309 55.803 0.101 0.000 0.824 146 Q CB 1.315 30.098 28.738 0.077 0.000 1.290 146 Q HN 0.640 nan 8.270 nan 0.000 0.449 147 I N 4.589 125.194 120.570 0.058 0.000 2.405 147 I HA 0.255 4.476 4.170 0.084 0.000 0.280 147 I C 0.314 176.447 176.117 0.026 0.000 1.027 147 I CA -0.419 60.906 61.300 0.042 0.000 1.161 147 I CB 1.269 39.305 38.000 0.060 0.000 1.300 147 I HN 0.602 nan 8.210 nan 0.000 0.463 148 K N 2.940 123.352 120.400 0.019 0.000 2.367 148 K HA 0.136 4.507 4.320 0.084 0.000 0.194 148 K C 0.881 177.490 176.600 0.016 0.000 1.027 148 K CA 0.084 56.378 56.287 0.011 0.000 1.075 148 K CB 0.466 32.970 32.500 0.007 0.000 0.845 148 K HN 0.691 nan 8.250 nan 0.000 0.529 149 S N 0.448 116.164 115.700 0.027 0.000 2.719 149 S HA 0.221 4.742 4.470 0.084 0.000 0.285 149 S C -0.522 174.117 174.600 0.065 0.000 1.137 149 S CA -0.857 57.367 58.200 0.039 0.000 1.012 149 S CB 1.329 64.549 63.200 0.033 0.000 1.134 149 S HN 0.069 nan 8.310 nan 0.000 0.544 150 D N -0.329 120.122 120.400 0.084 0.000 2.185 150 D HA 0.457 5.148 4.640 0.084 0.000 0.247 150 D C -0.738 175.640 176.300 0.130 0.000 1.027 150 D CA -0.038 54.044 54.000 0.136 0.000 0.861 150 D CB 0.410 41.303 40.800 0.155 0.000 1.202 150 D HN 0.645 nan 8.370 nan 0.000 0.453 151 N N 2.544 121.352 118.700 0.179 0.000 2.792 151 N HA -0.136 4.655 4.740 0.084 0.000 0.258 151 N C -2.018 173.572 175.510 0.134 0.000 1.118 151 N CA 0.374 53.516 53.050 0.153 0.000 0.672 151 N CB -1.020 37.519 38.487 0.085 0.000 0.913 151 N HN 0.135 nan 8.380 nan 0.000 0.562 152 V N 3.185 123.196 119.914 0.162 0.000 2.588 152 V HA 0.598 4.768 4.120 0.084 0.000 0.304 152 V C 0.711 176.918 176.094 0.189 0.000 1.042 152 V CA -0.670 61.716 62.300 0.142 0.000 0.877 152 V CB 1.886 33.778 31.823 0.114 0.000 0.996 152 V HN 0.267 nan 8.190 nan 0.000 0.425 153 I N 5.481 126.151 120.570 0.167 0.000 2.404 153 I HA 0.558 4.778 4.170 0.084 0.000 0.293 153 I C -0.766 175.412 176.117 0.101 0.000 0.992 153 I CA -0.452 60.957 61.300 0.182 0.000 1.149 153 I CB 1.828 39.961 38.000 0.222 0.000 1.315 153 I HN 0.435 nan 8.210 nan 0.000 0.446 154 I N 6.539 127.151 120.570 0.069 0.000 2.468 154 I HA 0.470 4.690 4.170 0.084 0.000 0.285 154 I C -0.509 175.585 176.117 -0.040 0.000 1.039 154 I CA -0.442 60.910 61.300 0.086 0.000 1.074 154 I CB 1.435 39.571 38.000 0.228 0.000 1.228 154 I HN 0.530 nan 8.210 nan 0.000 0.436 155 R N 3.729 124.186 120.500 -0.070 0.000 2.740 155 R HA 0.437 4.828 4.340 0.084 0.000 0.273 155 R C -0.175 176.070 176.300 -0.092 0.000 0.998 155 R CA -1.168 54.846 56.100 -0.143 0.000 0.900 155 R CB 1.436 31.583 30.300 -0.256 0.000 1.223 155 R HN 0.605 nan 8.270 nan 0.000 0.466 156 N N 0.544 119.194 118.700 -0.083 0.000 2.776 156 N HA -0.161 4.630 4.740 0.084 0.000 0.249 156 N C -1.489 173.938 175.510 -0.138 0.000 1.111 156 N CA 0.684 53.683 53.050 -0.084 0.000 0.711 156 N CB -0.840 37.602 38.487 -0.075 0.000 1.065 156 N HN 0.548 nan 8.380 nan 0.000 0.556 157 I N 0.260 120.704 120.570 -0.211 0.000 2.509 157 I HA 0.237 4.457 4.170 0.084 0.000 0.293 157 I C 0.494 176.323 176.117 -0.480 0.000 1.020 157 I CA -0.791 60.275 61.300 -0.391 0.000 1.088 157 I CB 1.833 39.464 38.000 -0.614 0.000 1.267 157 I HN 0.097 nan 8.210 nan 0.000 0.430 158 E N 5.798 125.730 120.200 -0.447 0.000 2.105 158 E HA 0.293 4.693 4.350 0.084 0.000 0.285 158 E C -1.412 174.872 176.600 -0.527 0.000 1.055 158 E CA -0.478 55.679 56.400 -0.405 0.000 0.843 158 E CB 0.546 30.104 29.700 -0.237 0.000 1.067 158 E HN 0.323 nan 8.360 nan 0.000 0.398 159 F N 3.493 123.174 119.950 -0.448 0.000 2.411 159 F HA 0.235 4.812 4.527 0.084 0.000 0.355 159 F C 0.557 176.229 175.800 -0.213 0.000 1.117 159 F CA -0.241 57.564 58.000 -0.325 0.000 1.139 159 F CB 1.181 40.000 39.000 -0.302 0.000 1.120 159 F HN 0.342 nan 8.300 nan 0.000 0.493 160 Q N 1.880 121.681 119.800 0.002 0.000 2.353 160 Q HA 0.258 4.648 4.340 0.084 0.000 0.268 160 Q C -0.973 175.067 176.000 0.066 0.000 1.045 160 Q CA -1.098 54.703 55.803 -0.003 0.000 0.811 160 Q CB 2.127 30.842 28.738 -0.038 0.000 1.305 160 Q HN 0.593 nan 8.270 nan 0.000 0.447 161 D N 1.596 122.052 120.400 0.093 0.000 2.828 161 D HA -0.182 4.508 4.640 0.084 0.000 0.241 161 D C -1.054 175.423 176.300 0.294 0.000 1.142 161 D CA 0.716 54.856 54.000 0.233 0.000 0.755 161 D CB -0.578 40.335 40.800 0.187 0.000 1.014 161 D HN 0.696 nan 8.370 nan 0.000 0.420 162 A N 2.757 125.767 122.820 0.315 0.000 2.797 162 A HA 0.342 4.713 4.320 0.084 0.000 0.296 162 A C -0.357 177.475 177.584 0.413 0.000 1.580 162 A CA -0.283 51.942 52.037 0.313 0.000 1.277 162 A CB -0.235 18.922 19.000 0.262 0.000 1.101 162 A HN 0.407 nan 8.150 nan 0.000 0.562 163 Y N 1.934 122.324 120.300 0.151 0.000 2.331 163 Y HA 0.430 5.033 4.550 0.088 0.000 0.338 163 Y C -0.404 175.486 175.900 -0.016 0.000 0.992 163 Y CA -1.069 56.998 58.100 -0.054 0.000 1.121 163 Y CB 1.178 39.492 38.460 -0.244 0.000 1.184 163 Y HN 0.580 nan 8.280 nan 0.000 0.469 164 D N 4.525 124.803 120.400 -0.203 0.000 2.280 164 D HA 0.085 4.775 4.640 0.084 0.000 0.236 164 D C -0.178 175.962 176.300 -0.268 0.000 1.082 164 D CA -0.111 53.878 54.000 -0.019 0.000 0.834 164 D CB 0.822 41.517 40.800 -0.176 0.000 1.100 164 D HN 0.681 nan 8.370 nan 0.000 0.486 165 Y N 2.286 122.543 120.300 -0.070 0.000 2.561 165 Y HA 0.079 4.684 4.550 0.093 0.000 0.291 165 Y C 0.508 175.920 175.900 -0.814 0.000 1.141 165 Y CA 0.491 58.335 58.100 -0.426 0.000 1.303 165 Y CB 0.128 38.180 38.460 -0.680 0.000 1.015 165 Y HN 0.287 nan 8.280 nan 0.000 0.547 166 F N -0.125 119.864 119.950 0.065 0.000 2.542 166 F HA 0.404 4.983 4.527 0.086 0.000 0.323 166 F C -2.587 173.138 175.800 -0.126 0.000 1.411 166 F CA -3.174 54.775 58.000 -0.085 0.000 1.124 166 F CB 0.006 38.882 39.000 -0.207 0.000 1.331 166 F HN -0.216 nan 8.300 nan 0.000 0.560 167 P HA -0.035 nan 4.420 nan 0.000 0.267 167 P C -0.403 177.096 177.300 0.331 0.000 1.200 167 P CA 0.071 63.141 63.100 -0.050 0.000 0.772 167 P CB 0.727 32.164 31.700 -0.438 0.000 0.855 168 Q N 2.752 122.758 119.800 0.343 0.000 2.256 168 Q HA 0.173 4.564 4.340 0.084 0.000 0.257 168 Q C -1.068 175.163 176.000 0.385 0.000 0.936 168 Q CA -0.734 55.292 55.803 0.371 0.000 0.903 168 Q CB 1.019 29.852 28.738 0.159 0.000 1.263 168 Q HN 0.575 nan 8.270 nan 0.000 0.440 169 W N 5.227 126.534 121.300 0.013 0.000 2.311 169 W HA 0.174 4.878 4.660 0.073 0.000 0.310 169 W C -1.036 175.324 176.519 -0.265 0.000 1.274 169 W CA -0.229 56.796 57.345 -0.534 0.000 1.215 169 W CB 1.054 30.117 29.460 -0.662 0.000 1.227 169 W HN 0.648 nan 8.180 nan 0.000 0.523 170 D N 8.757 128.566 120.400 -0.985 0.000 2.446 170 D HA 0.206 4.897 4.640 0.084 0.000 0.251 170 D C -1.429 174.093 176.300 -1.298 0.000 1.137 170 D CA -2.398 51.073 54.000 -0.882 0.000 0.890 170 D CB 1.769 42.299 40.800 -0.450 0.000 1.071 170 D HN 0.126 nan 8.370 nan 0.000 0.528 171 P HA -0.087 nan 4.420 nan 0.000 0.226 171 P C 1.037 178.111 177.300 -0.377 0.000 1.153 171 P CA 0.910 63.550 63.100 -0.766 0.000 0.777 171 P CB 0.062 31.648 31.700 -0.190 0.000 0.794 172 T N -4.391 109.966 114.554 -0.329 0.000 3.122 172 T HA 0.060 4.461 4.350 0.084 0.000 0.250 172 T C 0.447 175.033 174.700 -0.189 0.000 1.067 172 T CA -0.248 61.735 62.100 -0.195 0.000 0.966 172 T CB -0.788 67.996 68.868 -0.141 0.000 1.002 172 T HN -0.195 nan 8.240 nan 0.000 0.542 173 D N 1.672 121.912 120.400 -0.265 0.000 2.441 173 D HA 0.487 5.178 4.640 0.084 0.000 0.221 173 D C 0.982 177.203 176.300 -0.131 0.000 1.156 173 D CA 0.988 54.870 54.000 -0.196 0.000 0.896 173 D CB 0.046 40.705 40.800 -0.235 0.000 1.028 173 D HN 0.655 nan 8.370 nan 0.000 0.509 174 G N 2.729 111.483 108.800 -0.077 0.000 2.741 174 G HA2 -0.256 3.755 3.960 0.084 0.000 0.222 174 G HA3 -0.256 3.755 3.960 0.084 0.000 0.222 174 G C 1.057 175.939 174.900 -0.030 0.000 1.364 174 G CA 0.078 45.158 45.100 -0.032 0.000 0.866 174 G HN 0.599 nan 8.290 nan 0.000 0.555 175 S N -1.101 114.600 115.700 0.002 0.000 2.428 175 S HA 0.139 4.660 4.470 0.084 0.000 0.230 175 S C 1.753 176.372 174.600 0.032 0.000 1.014 175 S CA 1.736 59.944 58.200 0.013 0.000 0.957 175 S CB -0.033 63.181 63.200 0.023 0.000 0.784 175 S HN 2.000 nan 8.310 nan 0.000 0.499 176 S N 0.373 116.108 115.700 0.058 0.000 2.843 176 S HA 0.636 5.156 4.470 0.084 0.000 0.249 176 S C 0.724 175.428 174.600 0.174 0.000 1.047 176 S CA -0.306 57.968 58.200 0.124 0.000 1.042 176 S CB 0.034 63.328 63.200 0.158 0.000 0.936 176 S HN 1.153 nan 8.310 nan 0.000 0.531 177 G N 1.519 110.300 108.800 -0.031 0.000 2.796 177 G HA2 -0.055 3.956 3.960 0.084 0.000 0.571 177 G HA3 -0.055 3.956 3.960 0.084 0.000 0.571 177 G C -1.199 173.570 174.900 -0.218 0.000 1.370 177 G CA -0.691 44.182 45.100 -0.378 0.000 0.856 177 G HN 0.497 nan 8.290 nan 0.000 0.538 178 N N -1.384 117.032 118.700 -0.474 0.000 2.745 178 N HA 0.403 5.194 4.740 0.084 0.000 0.256 178 N C -1.365 174.111 175.510 -0.056 0.000 1.268 178 N CA -0.576 52.456 53.050 -0.032 0.000 0.887 178 N CB 1.272 39.753 38.487 -0.010 0.000 1.575 178 N HN 0.560 nan 8.380 nan 0.000 0.496 179 W N 0.896 122.377 121.300 0.302 0.000 2.315 179 W HA 0.461 5.162 4.660 0.068 0.000 0.316 179 W C 0.443 176.985 176.519 0.038 0.000 1.211 179 W CA -0.332 57.162 57.345 0.248 0.000 1.201 179 W CB 0.647 30.261 29.460 0.256 0.000 1.184 179 W HN 0.113 nan 8.180 nan 0.000 0.544 180 N N 1.850 120.665 118.700 0.192 0.000 2.258 180 N HA 0.456 5.247 4.740 0.084 0.000 0.299 180 N C -1.013 174.489 175.510 -0.014 0.000 1.047 180 N CA -0.558 52.519 53.050 0.045 0.000 0.814 180 N CB 2.239 40.720 38.487 -0.010 0.000 1.413 180 N HN 0.228 nan 8.380 nan 0.000 0.478 181 S N 0.595 116.243 115.700 -0.088 0.000 2.726 181 S HA 0.353 4.874 4.470 0.084 0.000 0.308 181 S C 0.772 175.241 174.600 -0.219 0.000 1.115 181 S CA -0.467 57.626 58.200 -0.179 0.000 0.965 181 S CB 2.108 65.165 63.200 -0.238 0.000 1.145 181 S HN 0.451 nan 8.310 nan 0.000 0.532 182 Q N -0.383 119.162 119.800 -0.424 0.000 2.423 182 Q HA 0.181 4.572 4.340 0.084 0.000 0.231 182 Q C -0.777 174.965 176.000 -0.431 0.000 0.894 182 Q CA 0.797 56.302 55.803 -0.497 0.000 0.938 182 Q CB 0.043 28.383 28.738 -0.664 0.000 1.079 182 Q HN 0.652 nan 8.270 nan 0.000 0.552 183 Y N 2.059 122.376 120.300 0.028 0.000 2.365 183 Y HA 0.234 4.834 4.550 0.084 0.000 0.340 183 Y C 0.376 176.316 175.900 0.067 0.000 1.016 183 Y CA -1.104 57.027 58.100 0.051 0.000 1.196 183 Y CB 0.459 38.958 38.460 0.064 0.000 1.167 183 Y HN -0.126 nan 8.280 nan 0.000 0.509 184 D N 1.577 122.087 120.400 0.182 0.000 2.388 184 D HA 0.134 4.824 4.640 0.084 0.000 0.254 184 D C 0.329 176.676 176.300 0.079 0.000 1.111 184 D CA -0.389 53.668 54.000 0.096 0.000 0.993 184 D CB 0.900 41.718 40.800 0.031 0.000 1.118 184 D HN 0.555 nan 8.370 nan 0.000 0.502 185 N N -0.517 118.170 118.700 -0.021 0.000 2.106 185 N HA 0.009 4.800 4.740 0.084 0.000 0.188 185 N C 0.058 175.413 175.510 -0.258 0.000 1.029 185 N CA 0.839 53.824 53.050 -0.108 0.000 0.848 185 N CB 0.179 38.622 38.487 -0.074 0.000 1.007 185 N HN 0.321 nan 8.380 nan 0.000 0.423 186 I N 0.058 120.492 120.570 -0.227 0.000 2.499 186 I HA 0.215 4.436 4.170 0.084 0.000 0.288 186 I C -1.084 175.011 176.117 -0.036 0.000 1.048 186 I CA -0.562 60.662 61.300 -0.127 0.000 1.062 186 I CB 2.368 40.258 38.000 -0.182 0.000 1.238 186 I HN -0.143 nan 8.210 nan 0.000 0.426 187 T N 6.761 121.335 114.554 0.034 0.000 2.770 187 T HA 0.563 4.963 4.350 0.084 0.000 0.283 187 T C -0.094 174.628 174.700 0.037 0.000 0.988 187 T CA -0.288 61.835 62.100 0.039 0.000 0.957 187 T CB 0.953 69.856 68.868 0.058 0.000 0.930 187 T HN 0.272 nan 8.240 nan 0.000 0.443 188 I N 4.062 124.643 120.570 0.019 0.000 2.287 188 I HA 0.261 4.481 4.170 0.084 0.000 0.290 188 I C 0.369 176.480 176.117 -0.010 0.000 1.069 188 I CA -0.579 60.722 61.300 0.002 0.000 1.237 188 I CB 0.415 38.399 38.000 -0.026 0.000 1.418 188 I HN 0.421 nan 8.210 nan 0.000 0.481 189 N N 5.406 124.104 118.700 -0.002 0.000 2.955 189 N HA 0.260 5.050 4.740 0.084 0.000 0.242 189 N C 0.757 176.254 175.510 -0.023 0.000 1.123 189 N CA 0.289 53.333 53.050 -0.009 0.000 0.949 189 N CB 0.773 39.263 38.487 0.005 0.000 1.214 189 N HN 0.822 nan 8.380 nan 0.000 0.504 190 G N 1.289 110.061 108.800 -0.047 0.000 2.162 190 G HA2 -0.220 3.791 3.960 0.084 0.000 0.260 190 G HA3 -0.220 3.791 3.960 0.084 0.000 0.260 190 G C 0.538 175.408 174.900 -0.049 0.000 0.976 190 G CA 0.054 45.119 45.100 -0.059 0.000 0.655 190 G HN 0.786 nan 8.290 nan 0.000 0.533 191 G N -0.127 108.651 108.800 -0.037 0.000 2.483 191 G HA2 0.653 4.663 3.960 0.084 0.000 0.248 191 G HA3 0.653 4.663 3.960 0.084 0.000 0.248 191 G C 0.305 175.185 174.900 -0.032 0.000 1.248 191 G CA 1.045 46.139 45.100 -0.011 0.000 0.838 191 G HN 1.467 nan 8.290 nan 0.000 0.566 192 T N -1.925 112.642 114.554 0.021 0.000 2.903 192 T HA 0.495 4.896 4.350 0.084 0.000 0.299 192 T C -0.378 174.408 174.700 0.144 0.000 1.093 192 T CA -0.781 61.325 62.100 0.010 0.000 1.002 192 T CB 1.239 70.128 68.868 0.034 0.000 1.127 192 T HN 0.877 nan 8.240 nan 0.000 0.488 193 H N -0.505 118.696 119.070 0.217 0.000 2.794 193 H HA -0.086 4.521 4.556 0.085 0.000 0.324 193 H C -0.789 174.649 175.328 0.184 0.000 1.037 193 H CA 0.569 56.746 56.048 0.216 0.000 1.062 193 H CB -1.531 28.336 29.762 0.174 0.000 1.622 193 H HN 0.645 nan 8.280 nan 0.000 0.371 194 I N 0.989 121.720 120.570 0.269 0.000 2.647 194 I HA 0.337 4.557 4.170 0.084 0.000 0.295 194 I C -0.635 175.699 176.117 0.360 0.000 1.078 194 I CA -0.694 60.762 61.300 0.260 0.000 1.048 194 I CB 1.550 39.650 38.000 0.167 0.000 1.239 194 I HN 0.292 nan 8.210 nan 0.000 0.421 195 W N 7.873 129.262 121.300 0.149 0.000 2.619 195 W HA 0.672 5.382 4.660 0.084 0.000 0.327 195 W C -1.755 174.854 176.519 0.150 0.000 1.027 195 W CA -1.276 56.163 57.345 0.155 0.000 1.233 195 W CB 1.140 30.695 29.460 0.159 0.000 1.370 195 W HN 0.172 nan 8.180 nan 0.000 0.453 196 I N 6.010 126.697 120.570 0.196 0.000 2.382 196 I HA 0.230 4.450 4.170 0.084 0.000 0.286 196 I C -0.792 175.252 176.117 -0.122 0.000 1.002 196 I CA -0.353 60.964 61.300 0.028 0.000 1.135 196 I CB 1.605 39.696 38.000 0.152 0.000 1.288 196 I HN 0.336 nan 8.210 nan 0.000 0.448 197 D N 3.597 123.792 120.400 -0.342 0.000 2.857 197 D HA 0.394 5.085 4.640 0.084 0.000 0.227 197 D C -0.395 175.814 176.300 -0.152 0.000 1.192 197 D CA -0.362 53.425 54.000 -0.355 0.000 0.857 197 D CB 0.910 41.149 40.800 -0.934 0.000 1.645 197 D HN 0.539 nan 8.370 nan 0.000 0.482 198 H N 0.356 119.380 119.070 -0.076 0.000 2.655 198 H HA -0.197 4.410 4.556 0.086 0.000 0.313 198 H C -0.663 174.595 175.328 -0.117 0.000 1.141 198 H CA 0.832 56.840 56.048 -0.067 0.000 1.138 198 H CB -1.397 28.304 29.762 -0.102 0.000 1.446 198 H HN 0.284 nan 8.280 nan 0.000 0.415 199 C N -0.344 118.899 119.300 -0.095 0.000 2.401 199 C HA 0.645 5.156 4.460 0.084 0.000 0.356 199 C C 0.845 175.582 174.990 -0.421 0.000 1.192 199 C CA -0.405 58.447 59.018 -0.277 0.000 2.028 199 C CB 1.990 29.519 27.740 -0.351 0.000 2.344 199 C HN 0.543 nan 8.230 nan 0.000 0.525 200 T N 1.830 116.039 114.554 -0.575 0.000 2.824 200 T HA 0.605 5.006 4.350 0.084 0.000 0.282 200 T C -1.147 173.102 174.700 -0.752 0.000 0.993 200 T CA -0.012 61.804 62.100 -0.473 0.000 0.967 200 T CB 0.438 69.198 68.868 -0.179 0.000 0.960 200 T HN 0.372 nan 8.240 nan 0.000 0.441 201 F N 4.082 123.840 119.950 -0.320 0.000 2.460 201 F HA 0.573 5.150 4.527 0.084 0.000 0.341 201 F C 0.478 176.012 175.800 -0.443 0.000 1.130 201 F CA -0.975 56.834 58.000 -0.317 0.000 0.962 201 F CB 1.305 40.080 39.000 -0.375 0.000 1.171 201 F HN 0.601 nan 8.300 nan 0.000 0.436 202 N N -0.702 117.832 118.700 -0.276 0.000 2.972 202 N HA 0.374 5.165 4.740 0.084 0.000 0.262 202 N C -0.951 174.426 175.510 -0.221 0.000 1.478 202 N CA -0.863 51.926 53.050 -0.435 0.000 0.841 202 N CB 0.934 38.938 38.487 -0.804 0.000 1.512 202 N HN 0.150 nan 8.380 nan 0.000 0.548 203 D N -1.116 119.168 120.400 -0.192 0.000 2.368 203 D HA 0.269 4.960 4.640 0.084 0.000 0.218 203 D C 1.112 177.425 176.300 0.021 0.000 1.112 203 D CA 0.798 54.720 54.000 -0.130 0.000 0.834 203 D CB -0.254 40.443 40.800 -0.172 0.000 0.953 203 D HN 0.846 nan 8.370 nan 0.000 0.505 204 G N 0.988 109.779 108.800 -0.016 0.000 2.611 204 G HA2 -0.382 3.628 3.960 0.084 0.000 0.301 204 G HA3 -0.382 3.628 3.960 0.084 0.000 0.301 204 G C 1.247 176.175 174.900 0.046 0.000 1.233 204 G CA 0.481 45.590 45.100 0.014 0.000 0.993 204 G HN 0.242 nan 8.290 nan 0.000 0.553 205 S N 0.766 116.488 115.700 0.037 0.000 2.496 205 S HA 0.099 4.620 4.470 0.084 0.000 0.224 205 S C 1.418 176.048 174.600 0.050 0.000 0.996 205 S CA 1.114 59.333 58.200 0.032 0.000 0.927 205 S CB -0.073 63.127 63.200 0.000 0.000 0.774 205 S HN 0.488 nan 8.310 nan 0.000 0.524 206 R N 1.886 122.441 120.500 0.092 0.000 3.463 206 R HA 0.246 4.637 4.340 0.084 0.000 0.303 206 R C -2.820 173.649 176.300 0.282 0.000 1.370 206 R CA -1.673 54.510 56.100 0.139 0.000 1.524 206 R CB 0.570 30.914 30.300 0.073 0.000 1.389 206 R HN 0.257 nan 8.270 nan 0.000 0.640 207 P HA -0.008 nan 4.420 nan 0.000 0.271 207 P C -0.149 177.274 177.300 0.204 0.000 1.233 207 P CA -0.150 63.121 63.100 0.285 0.000 0.789 207 P CB 0.921 32.754 31.700 0.222 0.000 0.951 208 D N -0.169 120.324 120.400 0.155 0.000 2.309 208 D HA -0.117 4.573 4.640 0.084 0.000 0.212 208 D C 1.784 178.033 176.300 -0.084 0.000 0.968 208 D CA 1.426 55.447 54.000 0.035 0.000 0.882 208 D CB -0.458 40.333 40.800 -0.014 0.000 0.918 208 D HN 0.422 nan 8.370 nan 0.000 0.503 209 S N -0.432 115.176 115.700 -0.153 0.000 2.555 209 S HA -0.089 4.432 4.470 0.084 0.000 0.230 209 S C 1.719 176.289 174.600 -0.050 0.000 0.978 209 S CA 1.125 59.250 58.200 -0.124 0.000 0.934 209 S CB -0.455 62.659 63.200 -0.143 0.000 0.766 209 S HN 0.277 nan 8.310 nan 0.000 0.533 210 T N -1.860 112.690 114.554 -0.007 0.000 3.105 210 T HA 0.339 4.739 4.350 0.084 0.000 0.253 210 T C 0.387 175.099 174.700 0.019 0.000 1.047 210 T CA -0.347 61.758 62.100 0.010 0.000 0.944 210 T CB 0.051 68.936 68.868 0.029 0.000 1.016 210 T HN 0.181 nan 8.240 nan 0.000 0.544 211 S N 3.272 118.979 115.700 0.012 0.000 2.489 211 S HA 0.590 5.111 4.470 0.084 0.000 0.291 211 S C -2.382 172.165 174.600 -0.089 0.000 1.151 211 S CA -1.558 56.653 58.200 0.019 0.000 1.082 211 S CB 0.998 64.229 63.200 0.051 0.000 1.019 211 S HN 0.286 nan 8.310 nan 0.000 0.492 212 P HA 0.246 nan 4.420 nan 0.000 0.273 212 P C -1.143 175.869 177.300 -0.479 0.000 1.250 212 P CA -0.431 62.443 63.100 -0.376 0.000 0.793 212 P CB 0.488 31.822 31.700 -0.610 0.000 1.011 213 K N 0.687 120.837 120.400 -0.417 0.000 2.183 213 K HA 0.413 4.784 4.320 0.084 0.000 0.274 213 K C -0.836 175.501 176.600 -0.437 0.000 1.009 213 K CA -0.327 55.776 56.287 -0.308 0.000 0.888 213 K CB 0.640 33.087 32.500 -0.088 0.000 1.078 213 K HN 0.372 nan 8.250 nan 0.000 0.459 214 Y N 1.668 121.881 120.300 -0.146 0.000 2.376 214 Y HA 0.174 4.779 4.550 0.092 0.000 0.340 214 Y C -0.407 175.402 175.900 -0.152 0.000 0.965 214 Y CA -1.299 56.625 58.100 -0.293 0.000 1.078 214 Y CB 0.835 38.907 38.460 -0.647 0.000 1.193 214 Y HN 0.524 nan 8.280 nan 0.000 0.452 215 Y N 0.314 120.704 120.300 0.151 0.000 4.177 215 Y HA -0.204 4.396 4.550 0.084 0.000 0.227 215 Y C 1.488 177.450 175.900 0.103 0.000 1.154 215 Y CA 0.744 58.854 58.100 0.017 0.000 1.887 215 Y CB -1.899 36.384 38.460 -0.295 0.000 1.594 215 Y HN 0.990 nan 8.280 nan 0.000 0.668 216 G N -0.912 108.022 108.800 0.223 0.000 2.148 216 G HA2 -0.315 3.696 3.960 0.084 0.000 0.254 216 G HA3 -0.315 3.696 3.960 0.084 0.000 0.254 216 G C 0.222 175.246 174.900 0.207 0.000 0.981 216 G CA 0.207 45.413 45.100 0.176 0.000 0.670 216 G HN 0.419 nan 8.290 nan 0.000 0.528 217 R N -0.076 120.599 120.500 0.291 0.000 2.599 217 R HA 0.426 4.816 4.340 0.084 0.000 0.295 217 R C 0.177 176.668 176.300 0.318 0.000 0.963 217 R CA -1.017 55.306 56.100 0.372 0.000 0.883 217 R CB 1.487 32.161 30.300 0.624 0.000 1.171 217 R HN 0.257 nan 8.270 nan 0.000 0.450 218 K N 2.064 122.592 120.400 0.212 0.000 2.466 218 K HA -0.117 4.253 4.320 0.084 0.000 0.278 218 K C -0.472 176.188 176.600 0.100 0.000 1.048 218 K CA 0.255 56.595 56.287 0.088 0.000 1.088 218 K CB 0.154 32.682 32.500 0.047 0.000 0.884 218 K HN 0.395 nan 8.250 nan 0.000 0.478 219 Y N 4.655 124.726 120.300 -0.381 0.000 2.529 219 Y HA 0.026 4.627 4.550 0.085 0.000 0.342 219 Y C -0.263 175.306 175.900 -0.552 0.000 1.249 219 Y CA -0.150 57.511 58.100 -0.732 0.000 1.810 219 Y CB -0.318 37.605 38.460 -0.895 0.000 1.653 219 Y HN 0.550 nan 8.280 nan 0.000 0.451 220 Q N 3.776 123.352 119.800 -0.374 0.000 2.307 220 Q HA 0.071 4.461 4.340 0.084 0.000 0.261 220 Q C 0.248 175.876 176.000 -0.619 0.000 1.051 220 Q CA 0.439 56.046 55.803 -0.327 0.000 0.911 220 Q CB 0.135 28.835 28.738 -0.064 0.000 1.227 220 Q HN 0.635 nan 8.270 nan 0.000 0.418 221 H N 2.822 121.508 119.070 -0.639 0.000 2.551 221 H HA 0.098 4.702 4.556 0.080 0.000 0.266 221 H C -0.247 174.620 175.328 -0.768 0.000 0.964 221 H CA 0.395 55.858 56.048 -0.976 0.000 1.180 221 H CB 0.448 29.194 29.762 -1.694 0.000 1.408 221 H HN 0.637 nan 8.280 nan 0.000 0.563 222 H N -0.645 118.327 119.070 -0.164 0.000 2.616 222 H HA 0.197 4.795 4.556 0.069 0.000 0.353 222 H C 0.008 175.316 175.328 -0.034 0.000 1.170 222 H CA -0.602 55.421 56.048 -0.042 0.000 1.212 222 H CB 2.212 31.979 29.762 0.008 0.000 1.653 222 H HN 0.057 nan 8.280 nan 0.000 0.537 223 D N 0.006 120.524 120.400 0.196 0.000 3.600 223 D HA 0.289 4.979 4.640 0.084 0.000 0.192 223 D C 0.669 177.098 176.300 0.216 0.000 1.100 223 D CA 0.047 54.116 54.000 0.115 0.000 1.334 223 D CB 0.123 40.943 40.800 0.033 0.000 0.959 223 D HN 0.588 nan 8.370 nan 0.000 0.221 224 G N -1.035 107.845 108.800 0.134 0.000 2.535 224 G HA2 0.365 4.376 3.960 0.084 0.000 0.303 224 G HA3 0.365 4.376 3.960 0.084 0.000 0.303 224 G C 0.032 174.891 174.900 -0.068 0.000 1.237 224 G CA -0.029 45.120 45.100 0.081 0.000 0.986 224 G HN 0.382 nan 8.290 nan 0.000 0.494 225 Q N -1.330 118.328 119.800 -0.236 0.000 2.389 225 Q HA 0.119 4.510 4.340 0.084 0.000 0.198 225 Q C 0.608 176.354 176.000 -0.424 0.000 0.967 225 Q CA 0.974 56.541 55.803 -0.393 0.000 0.863 225 Q CB 0.414 28.894 28.738 -0.431 0.000 0.987 225 Q HN 0.609 nan 8.270 nan 0.000 0.557 226 T N 0.375 114.745 114.554 -0.307 0.000 2.991 226 T HA 0.410 4.810 4.350 0.084 0.000 0.347 226 T C -1.112 173.632 174.700 0.073 0.000 1.122 226 T CA -0.867 61.130 62.100 -0.171 0.000 1.062 226 T CB 1.059 69.830 68.868 -0.163 0.000 1.043 226 T HN -0.170 nan 8.240 nan 0.000 0.491 227 D N 2.278 122.717 120.400 0.065 0.000 2.193 227 D HA 0.704 5.395 4.640 0.084 0.000 0.249 227 D C -0.417 175.978 176.300 0.158 0.000 1.034 227 D CA -0.279 53.813 54.000 0.153 0.000 0.902 227 D CB 1.830 42.669 40.800 0.065 0.000 1.182 227 D HN 0.860 nan 8.370 nan 0.000 0.436 228 A N 0.813 123.769 122.820 0.226 0.000 2.393 228 A HA 0.662 5.033 4.320 0.084 0.000 0.306 228 A C -0.610 177.002 177.584 0.047 0.000 1.050 228 A CA -0.538 51.523 52.037 0.040 0.000 0.724 228 A CB 1.684 20.561 19.000 -0.205 0.000 1.248 228 A HN 0.320 nan 8.150 nan 0.000 0.424 229 S N 1.105 116.799 115.700 -0.010 0.000 2.607 229 S HA 0.567 5.088 4.470 0.084 0.000 0.273 229 S C -0.760 173.813 174.600 -0.044 0.000 1.148 229 S CA -0.548 57.647 58.200 -0.008 0.000 0.833 229 S CB 0.821 64.023 63.200 0.004 0.000 1.130 229 S HN 0.964 nan 8.310 nan 0.000 0.470 230 N N 1.448 120.120 118.700 -0.046 0.000 2.688 230 N HA -0.182 4.609 4.740 0.084 0.000 0.258 230 N C 0.608 176.060 175.510 -0.097 0.000 1.016 230 N CA 1.496 54.506 53.050 -0.066 0.000 0.747 230 N CB -1.589 36.868 38.487 -0.049 0.000 0.895 230 N HN 1.529 nan 8.380 nan 0.000 0.543 231 G N -2.018 106.703 108.800 -0.132 0.000 2.147 231 G HA2 -0.148 3.863 3.960 0.084 0.000 0.244 231 G HA3 -0.148 3.863 3.960 0.084 0.000 0.244 231 G C 0.380 175.158 174.900 -0.203 0.000 1.005 231 G CA 0.777 45.770 45.100 -0.178 0.000 0.713 231 G HN 1.229 nan 8.290 nan 0.000 0.515 232 A N -0.455 122.253 122.820 -0.187 0.000 2.540 232 A HA 0.554 4.924 4.320 0.084 0.000 0.239 232 A C 0.494 177.870 177.584 -0.345 0.000 1.061 232 A CA 1.042 52.950 52.037 -0.216 0.000 0.758 232 A CB 0.334 19.226 19.000 -0.180 0.000 0.991 232 A HN 0.929 nan 8.150 nan 0.000 0.502 233 N N -0.266 118.188 118.700 -0.410 0.000 2.555 233 N HA 0.428 5.219 4.740 0.084 0.000 0.265 233 N C -1.825 173.300 175.510 -0.643 0.000 1.135 233 N CA -0.294 52.322 53.050 -0.724 0.000 0.925 233 N CB 0.629 38.517 38.487 -0.998 0.000 1.662 233 N HN 0.589 nan 8.380 nan 0.000 0.489 234 Y N -0.181 119.898 120.300 -0.369 0.000 3.016 234 Y HA -0.146 4.455 4.550 0.085 0.000 0.152 234 Y C -0.732 175.147 175.900 -0.035 0.000 1.832 234 Y CA 0.090 58.068 58.100 -0.204 0.000 0.998 234 Y CB -2.027 36.178 38.460 -0.425 0.000 1.507 234 Y HN 0.389 nan 8.280 nan 0.000 0.378 235 I N 0.520 121.181 120.570 0.151 0.000 2.582 235 I HA 0.551 4.772 4.170 0.084 0.000 0.292 235 I C 0.023 176.292 176.117 0.253 0.000 1.066 235 I CA -0.721 60.668 61.300 0.148 0.000 1.053 235 I CB 2.462 40.448 38.000 -0.022 0.000 1.241 235 I HN 0.166 nan 8.210 nan 0.000 0.421 236 T N 6.872 121.613 114.554 0.311 0.000 2.812 236 T HA 0.599 4.999 4.350 0.084 0.000 0.282 236 T C -0.413 174.533 174.700 0.411 0.000 0.990 236 T CA -0.550 61.771 62.100 0.368 0.000 0.960 236 T CB 1.111 70.184 68.868 0.342 0.000 0.948 236 T HN 0.368 nan 8.240 nan 0.000 0.438 237 M N 3.449 123.231 119.600 0.304 0.000 2.125 237 M HA 0.506 5.037 4.480 0.084 0.000 0.321 237 M C -0.259 176.112 176.300 0.118 0.000 0.983 237 M CA -0.732 54.718 55.300 0.251 0.000 0.934 237 M CB 1.612 34.366 32.600 0.257 0.000 1.542 237 M HN 0.653 nan 8.290 nan 0.000 0.424 238 S N 1.431 117.173 115.700 0.070 0.000 2.541 238 S HA 0.627 5.147 4.470 0.084 0.000 0.280 238 S C -0.447 174.096 174.600 -0.094 0.000 1.112 238 S CA -0.661 57.417 58.200 -0.204 0.000 0.925 238 S CB 0.966 64.007 63.200 -0.264 0.000 1.067 238 S HN 0.817 nan 8.310 nan 0.000 0.479 239 Y N -0.002 120.149 120.300 -0.248 0.000 3.305 239 Y HA -0.218 4.383 4.550 0.085 0.000 0.212 239 Y C 0.148 175.858 175.900 -0.317 0.000 1.248 239 Y CA 0.561 58.450 58.100 -0.352 0.000 1.359 239 Y CB -2.071 35.888 38.460 -0.835 0.000 1.407 239 Y HN 0.736 nan 8.280 nan 0.000 0.572 240 N N 0.114 118.774 118.700 -0.066 0.000 2.487 240 N HA 0.240 5.031 4.740 0.084 0.000 0.292 240 N C -0.897 174.593 175.510 -0.032 0.000 1.108 240 N CA -0.587 52.418 53.050 -0.075 0.000 0.956 240 N CB 1.095 39.523 38.487 -0.098 0.000 1.176 240 N HN 0.125 nan 8.380 nan 0.000 0.484 241 Y N 2.521 122.708 120.300 -0.189 0.000 2.491 241 Y HA 0.306 4.910 4.550 0.089 0.000 0.334 241 Y C -1.298 174.567 175.900 -0.058 0.000 0.969 241 Y CA -1.388 56.668 58.100 -0.074 0.000 1.241 241 Y CB -0.367 38.098 38.460 0.009 0.000 1.105 241 Y HN 0.365 nan 8.280 nan 0.000 0.503 242 Y N 6.207 126.569 120.300 0.103 0.000 2.367 242 Y HA 0.424 5.024 4.550 0.083 0.000 0.342 242 Y C -0.048 175.839 175.900 -0.022 0.000 0.979 242 Y CA -0.264 57.821 58.100 -0.026 0.000 1.161 242 Y CB 0.531 38.923 38.460 -0.114 0.000 1.155 242 Y HN 0.678 nan 8.280 nan 0.000 0.503 243 H N -0.618 118.365 119.070 -0.144 0.000 3.012 243 H HA 0.461 5.068 4.556 0.085 0.000 0.367 243 H C -1.183 174.036 175.328 -0.183 0.000 1.211 243 H CA -1.496 54.455 56.048 -0.162 0.000 1.139 243 H CB 1.570 31.133 29.762 -0.332 0.000 1.838 243 H HN 0.502 nan 8.280 nan 0.000 0.550 244 D N 0.980 121.292 120.400 -0.147 0.000 2.828 244 D HA -0.234 4.456 4.640 0.084 0.000 0.241 244 D C -0.959 174.703 176.300 -1.064 0.000 1.142 244 D CA 1.683 55.414 54.000 -0.449 0.000 0.755 244 D CB -1.266 39.524 40.800 -0.016 0.000 1.014 244 D HN 0.892 nan 8.370 nan 0.000 0.420 245 H N -1.138 117.091 119.070 -1.402 0.000 3.094 245 H HA 0.183 4.833 4.556 0.156 0.000 0.346 245 H C 0.040 175.059 175.328 -0.514 0.000 1.238 245 H CA -0.603 54.907 56.048 -0.898 0.000 1.209 245 H CB 1.730 31.242 29.762 -0.417 0.000 1.911 245 H HN -0.139 nan 8.280 nan 0.000 0.540 246 D N 1.935 121.999 120.400 -0.560 0.000 2.119 246 D HA -0.000 4.690 4.640 0.084 0.000 0.231 246 D C -0.402 175.826 176.300 -0.120 0.000 0.999 246 D CA 0.730 54.623 54.000 -0.178 0.000 0.915 246 D CB 0.385 41.132 40.800 -0.089 0.000 1.017 246 D HN 0.522 nan 8.370 nan 0.000 0.437 247 K N 0.763 121.100 120.400 -0.105 0.000 2.267 247 K HA 0.192 4.562 4.320 0.084 0.000 0.282 247 K C 0.527 177.221 176.600 0.157 0.000 1.078 247 K CA -0.254 56.034 56.287 0.001 0.000 0.903 247 K CB 1.967 34.458 32.500 -0.016 0.000 1.111 247 K HN -0.053 nan 8.250 nan 0.000 0.475 248 S N 2.027 117.734 115.700 0.012 0.000 2.315 248 S HA 0.022 4.542 4.470 0.084 0.000 0.211 248 S C 0.286 174.772 174.600 -0.190 0.000 1.029 248 S CA 0.549 58.693 58.200 -0.093 0.000 0.956 248 S CB 0.287 63.386 63.200 -0.169 0.000 0.918 248 S HN 0.506 nan 8.310 nan 0.000 0.470 249 S N 1.021 116.556 115.700 -0.275 0.000 2.746 249 S HA 0.516 5.036 4.470 0.084 0.000 0.273 249 S C -0.946 173.335 174.600 -0.532 0.000 1.172 249 S CA -0.485 57.477 58.200 -0.397 0.000 1.116 249 S CB 1.075 63.925 63.200 -0.583 0.000 1.057 249 S HN 0.412 nan 8.310 nan 0.000 0.483 250 I N 3.945 124.356 120.570 -0.264 0.000 2.307 250 I HA 0.361 4.581 4.170 0.084 0.000 0.289 250 I C -1.129 175.025 176.117 0.061 0.000 1.021 250 I CA -0.444 60.752 61.300 -0.173 0.000 1.224 250 I CB 0.520 38.471 38.000 -0.082 0.000 1.376 250 I HN 0.416 nan 8.210 nan 0.000 0.470 251 F N 4.355 124.291 119.950 -0.024 0.000 2.334 251 F HA 0.587 5.172 4.527 0.097 0.000 0.367 251 F C 0.863 176.652 175.800 -0.018 0.000 1.115 251 F CA -1.666 56.321 58.000 -0.022 0.000 1.116 251 F CB 0.824 39.818 39.000 -0.011 0.000 1.230 251 F HN 0.625 nan 8.300 nan 0.000 0.484 252 G N 1.749 110.649 108.800 0.167 0.000 3.391 252 G HA2 -0.066 3.944 3.960 0.084 0.000 0.683 252 G HA3 -0.066 3.944 3.960 0.084 0.000 0.683 252 G C 0.449 175.387 174.900 0.064 0.000 1.071 252 G CA -0.188 44.981 45.100 0.116 0.000 0.904 252 G HN 0.930 nan 8.290 nan 0.000 0.452 253 S N -0.254 115.472 115.700 0.044 0.000 2.558 253 S HA 0.596 5.117 4.470 0.084 0.000 0.217 253 S C 0.969 175.567 174.600 -0.004 0.000 0.975 253 S CA 1.009 59.213 58.200 0.008 0.000 0.912 253 S CB 0.642 63.844 63.200 0.003 0.000 0.776 253 S HN 2.103 nan 8.310 nan 0.000 0.526 254 S N -0.206 115.513 115.700 0.032 0.000 2.562 254 S HA 0.361 4.882 4.470 0.084 0.000 0.274 254 S C -0.732 173.930 174.600 0.104 0.000 1.160 254 S CA -0.577 57.642 58.200 0.032 0.000 0.933 254 S CB 1.256 64.468 63.200 0.021 0.000 1.100 254 S HN 0.031 nan 8.310 nan 0.000 0.468 255 D N 2.437 122.865 120.400 0.047 0.000 2.263 255 D HA -0.016 4.674 4.640 0.084 0.000 0.208 255 D C 1.542 177.960 176.300 0.195 0.000 0.971 255 D CA 1.200 55.245 54.000 0.074 0.000 0.867 255 D CB 0.083 40.874 40.800 -0.016 0.000 0.929 255 D HN 0.441 nan 8.370 nan 0.000 0.492 256 S N -0.125 115.646 115.700 0.118 0.000 2.470 256 S HA -0.005 4.516 4.470 0.084 0.000 0.225 256 S C 1.118 175.745 174.600 0.046 0.000 1.006 256 S CA 0.242 58.488 58.200 0.077 0.000 0.934 256 S CB 0.208 63.423 63.200 0.027 0.000 0.778 256 S HN 0.111 nan 8.310 nan 0.000 0.517 257 K N 2.857 123.292 120.400 0.057 0.000 2.480 257 K HA 0.082 4.452 4.320 0.084 0.000 0.241 257 K C 1.212 177.619 176.600 -0.322 0.000 1.261 257 K CA -0.040 56.206 56.287 -0.068 0.000 1.193 257 K CB -0.206 32.274 32.500 -0.034 0.000 1.598 257 K HN 0.357 nan 8.250 nan 0.000 0.278 258 T N -3.196 111.154 114.554 -0.339 0.000 2.929 258 T HA -0.189 4.211 4.350 0.084 0.000 0.271 258 T C 1.864 176.198 174.700 -0.609 0.000 1.085 258 T CA 1.389 63.113 62.100 -0.626 0.000 1.125 258 T CB -0.200 68.527 68.868 -0.234 0.000 0.874 258 T HN 0.328 nan 8.240 nan 0.000 0.494 259 S N 1.699 117.168 115.700 -0.385 0.000 2.469 259 S HA -0.135 4.386 4.470 0.084 0.000 0.238 259 S C 1.432 175.822 174.600 -0.350 0.000 0.998 259 S CA 0.920 58.939 58.200 -0.301 0.000 0.957 259 S CB -0.514 62.569 63.200 -0.194 0.000 0.764 259 S HN 0.413 nan 8.310 nan 0.000 0.514 260 D N 1.781 121.904 120.400 -0.461 0.000 2.350 260 D HA 0.055 4.746 4.640 0.084 0.000 0.216 260 D C 0.226 176.290 176.300 -0.393 0.000 0.968 260 D CA 0.594 54.370 54.000 -0.374 0.000 0.894 260 D CB -0.560 40.104 40.800 -0.226 0.000 0.909 260 D HN 0.430 nan 8.370 nan 0.000 0.520 261 D N -0.614 119.446 120.400 -0.568 0.000 2.458 261 D HA 0.213 4.904 4.640 0.084 0.000 0.243 261 D C 1.500 177.658 176.300 -0.236 0.000 1.146 261 D CA 1.028 54.830 54.000 -0.331 0.000 0.877 261 D CB 0.584 41.193 40.800 -0.318 0.000 1.176 261 D HN 0.235 nan 8.370 nan 0.000 0.461 262 G N 2.980 111.659 108.800 -0.201 0.000 2.184 262 G HA2 -0.286 3.725 3.960 0.084 0.000 0.264 262 G HA3 -0.286 3.725 3.960 0.084 0.000 0.264 262 G C 0.576 175.259 174.900 -0.362 0.000 0.975 262 G CA 0.899 45.849 45.100 -0.251 0.000 0.642 262 G HN 0.580 nan 8.290 nan 0.000 0.536 263 K N -1.208 118.972 120.400 -0.367 0.000 2.209 263 K HA 0.784 5.154 4.320 0.084 0.000 0.252 263 K C 0.984 177.305 176.600 -0.464 0.000 1.062 263 K CA -0.782 55.225 56.287 -0.465 0.000 1.003 263 K CB 0.589 32.862 32.500 -0.378 0.000 1.495 263 K HN 0.423 nan 8.250 nan 0.000 0.641 264 L N 0.479 121.430 121.223 -0.452 0.000 3.678 264 L HA -0.262 4.128 4.340 0.084 0.000 0.425 264 L C -0.777 175.791 176.870 -0.504 0.000 1.240 264 L CA 0.495 55.099 54.840 -0.394 0.000 0.876 264 L CB -1.733 40.208 42.059 -0.197 0.000 1.766 264 L HN 0.436 nan 8.230 nan 0.000 0.917 265 K N 1.384 121.304 120.400 -0.799 0.000 2.262 265 K HA 0.566 4.936 4.320 0.084 0.000 0.288 265 K C -0.006 176.173 176.600 -0.702 0.000 1.090 265 K CA 0.080 55.632 56.287 -1.224 0.000 0.918 265 K CB 0.652 31.822 32.500 -2.216 0.000 1.139 265 K HN 0.245 nan 8.250 nan 0.000 0.462 266 I N 1.604 122.050 120.570 -0.208 0.000 2.582 266 I HA 0.213 4.434 4.170 0.084 0.000 0.292 266 I C -0.328 176.061 176.117 0.452 0.000 1.066 266 I CA -0.781 60.560 61.300 0.067 0.000 1.053 266 I CB 2.551 40.389 38.000 -0.270 0.000 1.241 266 I HN 0.338 nan 8.210 nan 0.000 0.421 267 T N 6.606 121.434 114.554 0.457 0.000 2.786 267 T HA 0.564 4.965 4.350 0.084 0.000 0.283 267 T C -0.418 174.489 174.700 0.345 0.000 0.992 267 T CA -0.442 61.947 62.100 0.482 0.000 0.954 267 T CB 0.837 70.014 68.868 0.515 0.000 0.934 267 T HN 0.255 nan 8.240 nan 0.000 0.440 268 L N 5.556 126.947 121.223 0.280 0.000 2.298 268 L HA 0.608 4.998 4.340 0.084 0.000 0.284 268 L C -0.202 176.663 176.870 -0.008 0.000 1.013 268 L CA -0.906 54.046 54.840 0.187 0.000 0.824 268 L CB 0.569 42.794 42.059 0.278 0.000 1.221 268 L HN 0.837 nan 8.230 nan 0.000 0.418 269 H N -0.494 118.448 119.070 -0.213 0.000 2.894 269 H HA 0.463 5.070 4.556 0.085 0.000 0.367 269 H C -0.330 174.767 175.328 -0.386 0.000 1.144 269 H CA -0.913 54.789 56.048 -0.576 0.000 1.180 269 H CB 0.968 29.942 29.762 -1.314 0.000 1.758 269 H HN 0.624 nan 8.280 nan 0.000 0.541 270 H N -0.499 118.334 119.070 -0.394 0.000 2.992 270 H HA -0.183 4.423 4.556 0.084 0.000 0.266 270 H C -0.601 174.489 175.328 -0.396 0.000 1.200 270 H CA 0.869 56.605 56.048 -0.520 0.000 1.135 270 H CB -1.425 27.597 29.762 -1.233 0.000 1.282 270 H HN 0.760 nan 8.280 nan 0.000 0.351 271 N N 1.235 119.836 118.700 -0.164 0.000 2.529 271 N HA 0.228 5.018 4.740 0.084 0.000 0.278 271 N C 0.394 175.805 175.510 -0.165 0.000 1.146 271 N CA -0.394 52.574 53.050 -0.137 0.000 0.980 271 N CB 1.313 39.732 38.487 -0.113 0.000 1.124 271 N HN 0.318 nan 8.380 nan 0.000 0.458 272 R N 1.847 122.270 120.500 -0.129 0.000 2.312 272 R HA 0.268 4.658 4.340 0.084 0.000 0.311 272 R C -1.225 175.018 176.300 -0.094 0.000 1.004 272 R CA -0.419 55.672 56.100 -0.014 0.000 0.902 272 R CB 0.492 30.816 30.300 0.041 0.000 1.073 272 R HN 0.514 nan 8.270 nan 0.000 0.457 273 Y N 3.415 123.765 120.300 0.083 0.000 2.526 273 Y HA 0.278 4.874 4.550 0.077 0.000 0.328 273 Y C -0.255 175.730 175.900 0.141 0.000 0.995 273 Y CA -0.683 57.481 58.100 0.108 0.000 1.304 273 Y CB 1.299 39.721 38.460 -0.064 0.000 1.096 273 Y HN 0.350 nan 8.280 nan 0.000 0.499 274 K N 3.058 123.673 120.400 0.359 0.000 2.235 274 K HA 0.330 4.701 4.320 0.084 0.000 0.266 274 K C -0.221 176.522 176.600 0.239 0.000 0.980 274 K CA -0.416 56.046 56.287 0.292 0.000 0.849 274 K CB 0.517 33.230 32.500 0.355 0.000 1.098 274 K HN 0.656 nan 8.250 nan 0.000 0.445 275 N N 3.020 121.846 118.700 0.209 0.000 2.714 275 N HA -0.183 4.608 4.740 0.084 0.000 0.253 275 N C -1.081 174.487 175.510 0.096 0.000 1.024 275 N CA 0.850 54.015 53.050 0.191 0.000 0.726 275 N CB -0.775 37.841 38.487 0.216 0.000 0.908 275 N HN 0.472 nan 8.380 nan 0.000 0.542 276 I N 0.284 120.926 120.570 0.121 0.000 2.377 276 I HA 0.188 4.409 4.170 0.084 0.000 0.293 276 I C 1.896 177.992 176.117 -0.034 0.000 0.987 276 I CA -0.579 60.738 61.300 0.029 0.000 1.185 276 I CB 1.669 39.726 38.000 0.094 0.000 1.341 276 I HN -0.205 nan 8.210 nan 0.000 0.455 277 V N 5.413 125.276 119.914 -0.084 0.000 2.255 277 V HA -0.125 4.045 4.120 0.084 0.000 0.243 277 V C 0.841 176.657 176.094 -0.463 0.000 1.038 277 V CA 1.497 63.697 62.300 -0.166 0.000 1.008 277 V CB -0.423 31.367 31.823 -0.054 0.000 0.645 277 V HN 0.934 nan 8.190 nan 0.000 0.449 278 Q N -1.876 117.636 119.800 -0.480 0.000 2.648 278 Q HA 0.618 5.009 4.340 0.084 0.000 0.300 278 Q C -0.463 175.132 176.000 -0.675 0.000 0.954 278 Q CA -0.524 54.758 55.803 -0.869 0.000 0.757 278 Q CB 1.983 30.304 28.738 -0.695 0.000 1.482 278 Q HN 0.793 nan 8.270 nan 0.000 0.437 279 A N -0.692 121.608 122.820 -0.866 0.000 2.429 279 A HA 0.120 4.491 4.320 0.084 0.000 0.290 279 A C 0.064 177.463 177.584 -0.309 0.000 1.439 279 A CA 0.749 52.604 52.037 -0.302 0.000 0.731 279 A CB -1.955 16.943 19.000 -0.171 0.000 1.138 279 A HN 1.633 nan 8.150 nan 0.000 0.384 280 A N 1.501 124.155 122.820 -0.277 0.000 3.297 280 A HA 0.703 5.073 4.320 0.084 0.000 0.304 280 A C -2.175 175.348 177.584 -0.101 0.000 0.963 280 A CA -0.502 51.315 52.037 -0.367 0.000 0.935 280 A CB 0.905 19.526 19.000 -0.631 0.000 1.093 280 A HN 0.601 nan 8.150 nan 0.000 0.480 281 P HA 0.403 nan 4.420 nan 0.000 0.287 281 P C -0.822 176.413 177.300 -0.109 0.000 1.290 281 P CA -0.784 62.126 63.100 -0.316 0.000 0.889 281 P CB 1.281 32.609 31.700 -0.620 0.000 1.190 282 R N 1.203 121.596 120.500 -0.178 0.000 2.221 282 R HA 0.467 4.858 4.340 0.084 0.000 0.327 282 R C -1.229 175.014 176.300 -0.096 0.000 1.033 282 R CA -0.477 55.608 56.100 -0.025 0.000 0.887 282 R CB 0.303 30.593 30.300 -0.017 0.000 1.057 282 R HN 0.287 nan 8.270 nan 0.000 0.455 283 V N 5.588 125.502 119.914 -0.001 0.000 2.555 283 V HA 0.502 4.673 4.120 0.084 0.000 0.302 283 V C -0.079 176.008 176.094 -0.012 0.000 1.038 283 V CA -0.839 61.491 62.300 0.049 0.000 0.887 283 V CB 1.937 33.833 31.823 0.120 0.000 0.991 283 V HN 0.761 nan 8.190 nan 0.000 0.434 284 R N 2.748 123.239 120.500 -0.015 0.000 2.562 284 R HA 0.621 5.012 4.340 0.084 0.000 0.298 284 R C -0.070 176.218 176.300 -0.020 0.000 0.961 284 R CA -0.605 55.399 56.100 -0.160 0.000 0.881 284 R CB 1.214 31.413 30.300 -0.169 0.000 1.159 284 R HN 0.631 nan 8.270 nan 0.000 0.450 285 F N -0.760 119.181 119.950 -0.015 0.000 2.597 285 F HA -0.291 4.287 4.527 0.085 0.000 0.617 285 F C 1.182 176.933 175.800 -0.081 0.000 0.497 285 F CA 1.742 59.713 58.000 -0.048 0.000 0.788 285 F CB -1.539 37.416 39.000 -0.074 0.000 1.646 285 F HN 0.722 nan 8.300 nan 0.000 0.258 286 G N 0.460 109.314 108.800 0.090 0.000 2.444 286 G HA2 0.467 4.477 3.960 0.084 0.000 0.268 286 G HA3 0.467 4.477 3.960 0.084 0.000 0.268 286 G C -0.343 174.501 174.900 -0.094 0.000 1.203 286 G CA -0.461 44.607 45.100 -0.054 0.000 0.835 286 G HN 0.292 nan 8.290 nan 0.000 0.543 287 Q N 0.411 120.010 119.800 -0.335 0.000 2.402 287 Q HA 0.285 4.675 4.340 0.084 0.000 0.238 287 Q C -0.513 175.418 176.000 -0.115 0.000 1.126 287 Q CA -0.136 55.335 55.803 -0.554 0.000 0.904 287 Q CB 1.093 28.958 28.738 -1.456 0.000 1.357 287 Q HN 0.220 nan 8.270 nan 0.000 0.491 288 V N 2.646 122.780 119.914 0.367 0.000 2.384 288 V HA 0.167 4.337 4.120 0.084 0.000 0.287 288 V C -0.335 176.218 176.094 0.766 0.000 1.020 288 V CA -0.755 61.852 62.300 0.512 0.000 0.850 288 V CB 1.350 33.398 31.823 0.375 0.000 0.987 288 V HN 0.705 nan 8.190 nan 0.000 0.436 289 H N 4.241 123.716 119.070 0.675 0.000 2.640 289 H HA 0.579 5.186 4.556 0.085 0.000 0.297 289 H C -1.259 174.306 175.328 0.395 0.000 1.073 289 H CA -0.591 55.762 56.048 0.509 0.000 1.305 289 H CB 1.426 31.458 29.762 0.449 0.000 1.404 289 H HN 0.480 nan 8.280 nan 0.000 0.459 290 V N 7.979 128.069 119.914 0.293 0.000 2.326 290 V HA 0.177 4.347 4.120 0.084 0.000 0.281 290 V C -1.011 175.155 176.094 0.121 0.000 1.015 290 V CA -0.640 61.728 62.300 0.113 0.000 0.823 290 V CB 0.189 31.967 31.823 -0.075 0.000 1.009 290 V HN 0.661 nan 8.190 nan 0.000 0.436 291 Y N 1.648 121.902 120.300 -0.078 0.000 2.534 291 Y HA 0.545 5.147 4.550 0.086 0.000 0.345 291 Y C 0.069 175.926 175.900 -0.071 0.000 1.031 291 Y CA -1.456 56.599 58.100 -0.075 0.000 1.022 291 Y CB 1.250 39.574 38.460 -0.226 0.000 1.292 291 Y HN 0.613 nan 8.280 nan 0.000 0.459 292 N N 1.716 120.446 118.700 0.050 0.000 2.735 292 N HA -0.251 4.540 4.740 0.084 0.000 0.248 292 N C -1.311 174.083 175.510 -0.192 0.000 1.083 292 N CA 0.599 53.547 53.050 -0.171 0.000 0.703 292 N CB -0.695 37.428 38.487 -0.608 0.000 1.005 292 N HN 0.700 nan 8.380 nan 0.000 0.550 293 N N 0.476 119.214 118.700 0.064 0.000 2.466 293 N HA 0.281 5.072 4.740 0.084 0.000 0.294 293 N C -0.993 174.633 175.510 0.193 0.000 1.129 293 N CA -0.116 52.989 53.050 0.091 0.000 0.931 293 N CB 1.222 39.811 38.487 0.169 0.000 1.193 293 N HN 0.161 nan 8.380 nan 0.000 0.500 294 Y N 1.675 121.935 120.300 -0.068 0.000 2.341 294 Y HA 0.391 4.996 4.550 0.092 0.000 0.338 294 Y C -1.486 174.376 175.900 -0.064 0.000 0.965 294 Y CA -0.843 57.273 58.100 0.027 0.000 1.108 294 Y CB 0.554 39.037 38.460 0.038 0.000 1.180 294 Y HN 0.383 nan 8.280 nan 0.000 0.458 295 Y N 3.935 124.018 120.300 -0.361 0.000 2.393 295 Y HA 0.503 5.098 4.550 0.075 0.000 0.341 295 Y C -0.658 174.865 175.900 -0.629 0.000 0.988 295 Y CA -1.091 56.840 58.100 -0.281 0.000 1.078 295 Y CB 1.738 40.124 38.460 -0.122 0.000 1.203 295 Y HN 0.584 nan 8.280 nan 0.000 0.453 296 E N 1.246 121.305 120.200 -0.234 0.000 2.321 296 E HA 0.844 5.245 4.350 0.084 0.000 0.278 296 E C -0.745 175.859 176.600 0.005 0.000 0.902 296 E CA -1.160 55.117 56.400 -0.205 0.000 0.758 296 E CB 2.461 32.051 29.700 -0.185 0.000 1.213 296 E HN 0.813 nan 8.360 nan 0.000 0.426 297 G N 0.574 109.360 108.800 -0.023 0.000 2.341 297 G HA2 0.456 4.467 3.960 0.084 0.000 0.299 297 G HA3 0.456 4.467 3.960 0.084 0.000 0.299 297 G C -1.547 173.355 174.900 0.003 0.000 1.274 297 G CA -0.303 44.836 45.100 0.064 0.000 0.853 297 G HN 0.549 nan 8.290 nan 0.000 0.493 298 S N -1.362 114.384 115.700 0.077 0.000 2.575 298 S HA 0.548 5.069 4.470 0.084 0.000 0.278 298 S C 1.224 175.891 174.600 0.112 0.000 1.139 298 S CA 0.674 58.905 58.200 0.053 0.000 0.954 298 S CB 1.377 64.613 63.200 0.059 0.000 1.054 298 S HN 1.564 nan 8.310 nan 0.000 0.483 299 T N 0.569 115.173 114.554 0.085 0.000 3.035 299 T HA -0.038 4.362 4.350 0.084 0.000 0.268 299 T C 1.326 176.077 174.700 0.084 0.000 1.109 299 T CA 1.286 63.460 62.100 0.122 0.000 1.119 299 T CB -0.300 68.626 68.868 0.096 0.000 0.900 299 T HN 0.669 nan 8.240 nan 0.000 0.503 300 S N 0.035 115.772 115.700 0.061 0.000 2.593 300 S HA 0.363 4.883 4.470 0.084 0.000 0.236 300 S C 0.643 175.270 174.600 0.046 0.000 0.991 300 S CA -0.468 57.760 58.200 0.046 0.000 0.963 300 S CB -0.033 63.186 63.200 0.032 0.000 0.865 300 S HN 0.408 nan 8.310 nan 0.000 0.488 301 S N 1.765 117.503 115.700 0.063 0.000 2.579 301 S HA 0.274 4.794 4.470 0.084 0.000 0.275 301 S C 1.392 176.016 174.600 0.040 0.000 1.345 301 S CA 0.196 58.433 58.200 0.062 0.000 1.031 301 S CB 0.865 64.123 63.200 0.096 0.000 0.892 301 S HN 0.643 nan 8.310 nan 0.000 0.529 302 S N 2.077 117.791 115.700 0.023 0.000 2.478 302 S HA -0.001 4.520 4.470 0.084 0.000 0.222 302 S C 1.621 176.189 174.600 -0.054 0.000 1.008 302 S CA 0.725 58.921 58.200 -0.007 0.000 0.928 302 S CB -0.384 62.813 63.200 -0.005 0.000 0.781 302 S HN 0.796 nan 8.310 nan 0.000 0.518 303 S N -0.439 115.219 115.700 -0.071 0.000 2.510 303 S HA 0.315 4.836 4.470 0.084 0.000 0.230 303 S C -0.066 174.278 174.600 -0.426 0.000 1.066 303 S CA -0.290 57.757 58.200 -0.255 0.000 0.941 303 S CB -0.476 62.579 63.200 -0.241 0.000 0.829 303 S HN 0.485 nan 8.310 nan 0.000 0.530 304 Y N 3.261 123.586 120.300 0.041 0.000 2.535 304 Y HA 0.497 4.990 4.550 -0.094 0.000 0.351 304 Y C -2.921 173.011 175.900 0.053 0.000 1.050 304 Y CA -2.868 55.252 58.100 0.035 0.000 1.168 304 Y CB 1.006 39.491 38.460 0.043 0.000 1.116 304 Y HN 0.199 nan 8.280 nan 0.000 0.654 305 P HA -0.008 nan 4.420 nan 0.000 0.271 305 P C -0.101 177.289 177.300 0.150 0.000 1.220 305 P CA -0.035 63.150 63.100 0.141 0.000 0.768 305 P CB 0.812 32.566 31.700 0.090 0.000 0.848 306 F N 3.357 123.325 119.950 0.030 0.000 2.602 306 F HA 0.036 4.631 4.527 0.113 0.000 0.385 306 F C 1.466 177.255 175.800 -0.018 0.000 1.063 306 F CA 0.916 58.910 58.000 -0.009 0.000 1.233 306 F CB 0.682 39.668 39.000 -0.024 0.000 1.067 306 F HN 0.338 nan 8.300 nan 0.000 0.564 307 S N 5.175 120.532 115.700 -0.573 0.000 2.738 307 S HA 0.240 4.760 4.470 0.084 0.000 0.216 307 S C -0.576 173.723 174.600 -0.501 0.000 0.968 307 S CA 0.534 58.534 58.200 -0.333 0.000 0.879 307 S CB -0.208 62.877 63.200 -0.192 0.000 0.837 307 S HN 0.732 nan 8.310 nan 0.000 0.622 308 Y N -1.778 117.988 120.300 -0.891 0.000 2.655 308 Y HA 0.868 5.486 4.550 0.114 0.000 0.336 308 Y C 0.448 175.888 175.900 -0.766 0.000 1.154 308 Y CA -0.663 57.002 58.100 -0.726 0.000 1.055 308 Y CB 0.894 39.174 38.460 -0.300 0.000 1.295 308 Y HN 0.083 nan 8.280 nan 0.000 0.465 309 A N 0.012 122.658 122.820 -0.290 0.000 1.963 309 A HA 0.306 4.676 4.320 0.084 0.000 0.211 309 A C -0.429 177.109 177.584 -0.077 0.000 1.380 309 A CA 0.216 51.978 52.037 -0.458 0.000 0.690 309 A CB -0.102 18.292 19.000 -1.010 0.000 1.060 309 A HN 0.624 nan 8.150 nan 0.000 0.498 310 W N 0.354 121.704 121.300 0.083 0.000 2.478 310 W HA 0.626 5.336 4.660 0.083 0.000 0.318 310 W C 0.114 176.726 176.519 0.155 0.000 1.062 310 W CA -1.473 55.929 57.345 0.094 0.000 1.210 310 W CB 0.470 29.928 29.460 -0.003 0.000 1.325 310 W HN 0.347 nan 8.180 nan 0.000 0.496 311 G N 4.202 113.259 108.800 0.427 0.000 2.356 311 G HA2 0.465 4.476 3.960 0.084 0.000 0.312 311 G HA3 0.465 4.476 3.960 0.084 0.000 0.312 311 G C -0.585 174.441 174.900 0.210 0.000 1.096 311 G CA -0.568 44.676 45.100 0.241 0.000 0.950 311 G HN 0.279 nan 8.290 nan 0.000 0.428 312 I N 3.864 124.522 120.570 0.147 0.000 2.224 312 I HA 0.230 4.451 4.170 0.084 0.000 0.293 312 I C 1.217 177.450 176.117 0.194 0.000 1.155 312 I CA -0.849 60.523 61.300 0.120 0.000 1.297 312 I CB -0.123 37.902 38.000 0.041 0.000 1.487 312 I HN 0.385 nan 8.210 nan 0.000 0.564 313 G N 4.228 113.117 108.800 0.149 0.000 2.525 313 G HA2 0.184 4.194 3.960 0.084 0.000 0.287 313 G HA3 0.184 4.194 3.960 0.084 0.000 0.287 313 G C -0.024 174.825 174.900 -0.085 0.000 1.350 313 G CA -0.716 44.413 45.100 0.047 0.000 1.039 313 G HN 0.509 nan 8.290 nan 0.000 0.513 314 K N -0.086 120.185 120.400 -0.215 0.000 2.430 314 K HA 0.110 4.480 4.320 0.084 0.000 0.280 314 K C 0.835 177.125 176.600 -0.518 0.000 1.063 314 K CA 1.112 57.200 56.287 -0.333 0.000 1.071 314 K CB -0.045 32.212 32.500 -0.405 0.000 0.899 314 K HN 0.636 nan 8.250 nan 0.000 0.473 315 S N 2.070 117.604 115.700 -0.276 0.000 3.380 315 S HA -0.186 4.335 4.470 0.084 0.000 0.300 315 S C -0.056 174.488 174.600 -0.094 0.000 1.255 315 S CA 0.904 59.003 58.200 -0.168 0.000 0.963 315 S CB -1.493 61.630 63.200 -0.129 0.000 1.106 315 S HN 0.911 nan 8.310 nan 0.000 0.629 316 S N 0.935 116.582 115.700 -0.089 0.000 2.562 316 S HA 0.435 4.956 4.470 0.084 0.000 0.281 316 S C 0.050 174.703 174.600 0.089 0.000 1.333 316 S CA -0.326 57.878 58.200 0.007 0.000 1.052 316 S CB 0.935 64.147 63.200 0.020 0.000 0.884 316 S HN 0.369 nan 8.310 nan 0.000 0.506 317 K N 2.905 123.392 120.400 0.145 0.000 3.122 317 K HA 0.334 4.704 4.320 0.084 0.000 0.193 317 K C -0.652 176.223 176.600 0.459 0.000 1.141 317 K CA -0.158 56.296 56.287 0.278 0.000 0.975 317 K CB 0.117 32.756 32.500 0.233 0.000 1.173 317 K HN 0.671 nan 8.250 nan 0.000 0.546 318 I N 1.479 122.237 120.570 0.312 0.000 2.517 318 I HA -0.027 4.193 4.170 0.084 0.000 0.285 318 I C -0.079 176.220 176.117 0.303 0.000 1.106 318 I CA -0.247 61.225 61.300 0.288 0.000 1.402 318 I CB 0.032 38.073 38.000 0.069 0.000 1.399 318 I HN 0.220 nan 8.210 nan 0.000 0.535 319 Y N 7.102 127.530 120.300 0.214 0.000 2.491 319 Y HA 0.615 5.216 4.550 0.084 0.000 0.334 319 Y C 0.033 175.976 175.900 0.071 0.000 0.969 319 Y CA -0.792 57.306 58.100 -0.004 0.000 1.241 319 Y CB 0.856 39.007 38.460 -0.515 0.000 1.105 319 Y HN 0.608 nan 8.280 nan 0.000 0.503 320 A N 5.708 128.527 122.820 -0.002 0.000 2.292 320 A HA 0.663 5.033 4.320 0.084 0.000 0.319 320 A C -0.886 176.761 177.584 0.105 0.000 1.206 320 A CA -0.625 51.375 52.037 -0.062 0.000 0.835 320 A CB 0.794 19.444 19.000 -0.584 0.000 1.164 320 A HN 0.792 nan 8.150 nan 0.000 0.505 321 Q N 1.559 121.485 119.800 0.210 0.000 2.304 321 Q HA 0.323 4.713 4.340 0.084 0.000 0.270 321 Q C -0.965 175.169 176.000 0.224 0.000 1.035 321 Q CA -0.902 55.030 55.803 0.216 0.000 0.781 321 Q CB 1.492 30.363 28.738 0.223 0.000 1.261 321 Q HN 0.805 nan 8.270 nan 0.000 0.444 322 N N 1.861 120.674 118.700 0.189 0.000 2.705 322 N HA -0.194 4.596 4.740 0.084 0.000 0.255 322 N C -1.291 174.358 175.510 0.231 0.000 1.008 322 N CA 0.847 54.007 53.050 0.183 0.000 0.742 322 N CB -1.050 37.525 38.487 0.146 0.000 0.906 322 N HN 0.579 nan 8.380 nan 0.000 0.541 323 N N -0.388 118.501 118.700 0.315 0.000 2.492 323 N HA 0.491 5.282 4.740 0.084 0.000 0.289 323 N C -0.259 175.451 175.510 0.335 0.000 1.133 323 N CA -0.346 52.951 53.050 0.413 0.000 0.961 323 N CB 1.832 40.744 38.487 0.707 0.000 1.186 323 N HN -0.109 nan 8.380 nan 0.000 0.493 324 V N 2.638 122.780 119.914 0.379 0.000 2.407 324 V HA 0.451 4.622 4.120 0.084 0.000 0.291 324 V C -0.111 176.149 176.094 0.276 0.000 1.018 324 V CA -0.609 61.882 62.300 0.318 0.000 0.842 324 V CB 1.264 33.318 31.823 0.384 0.000 0.996 324 V HN 0.490 nan 8.190 nan 0.000 0.426 325 I N 3.991 124.608 120.570 0.077 0.000 2.362 325 I HA 0.477 4.697 4.170 0.084 0.000 0.289 325 I C -0.745 175.303 176.117 -0.116 0.000 0.994 325 I CA -0.298 60.947 61.300 -0.090 0.000 1.158 325 I CB 1.813 39.646 38.000 -0.277 0.000 1.315 325 I HN 0.450 nan 8.210 nan 0.000 0.451 326 D N 6.574 126.863 120.400 -0.185 0.000 2.458 326 D HA 0.350 5.041 4.640 0.084 0.000 0.258 326 D C -0.888 175.282 176.300 -0.217 0.000 1.134 326 D CA 0.052 53.978 54.000 -0.124 0.000 0.915 326 D CB 1.734 42.550 40.800 0.026 0.000 1.028 326 D HN 0.055 nan 8.370 nan 0.000 0.508 327 V N 3.352 123.092 119.914 -0.290 0.000 2.398 327 V HA 0.305 4.476 4.120 0.084 0.000 0.282 327 V C -2.283 173.682 176.094 -0.216 0.000 1.014 327 V CA -1.859 60.229 62.300 -0.353 0.000 0.838 327 V CB 1.877 33.235 31.823 -0.775 0.000 1.018 327 V HN 0.170 nan 8.190 nan 0.000 0.432 328 P HA 0.178 nan 4.420 nan 0.000 0.264 328 P C 1.177 178.432 177.300 -0.075 0.000 1.183 328 P CA 1.622 64.676 63.100 -0.076 0.000 0.763 328 P CB 0.671 32.345 31.700 -0.042 0.000 0.807 329 G N 1.562 110.326 108.800 -0.059 0.000 2.212 329 G HA2 -0.293 3.717 3.960 0.084 0.000 0.266 329 G HA3 -0.293 3.717 3.960 0.084 0.000 0.266 329 G C -0.012 174.854 174.900 -0.056 0.000 0.978 329 G CA -0.013 45.059 45.100 -0.046 0.000 0.632 329 G HN 0.577 nan 8.290 nan 0.000 0.537 330 L N 2.613 123.781 121.223 -0.092 0.000 2.367 330 L HA 0.629 5.020 4.340 0.084 0.000 0.275 330 L C 1.148 177.969 176.870 -0.083 0.000 1.129 330 L CA 0.442 55.223 54.840 -0.097 0.000 0.839 330 L CB 1.028 42.974 42.059 -0.189 0.000 1.133 330 L HN 0.560 nan 8.230 nan 0.000 0.453 331 S N 3.620 119.285 115.700 -0.058 0.000 2.617 331 S HA 0.492 5.013 4.470 0.084 0.000 0.269 331 S C 1.279 175.838 174.600 -0.068 0.000 1.292 331 S CA -0.244 57.923 58.200 -0.055 0.000 1.010 331 S CB 1.308 64.484 63.200 -0.040 0.000 0.944 331 S HN 0.893 nan 8.310 nan 0.000 0.536 332 A N 2.050 124.832 122.820 -0.065 0.000 1.917 332 A HA 0.029 4.400 4.320 0.084 0.000 0.219 332 A C 2.400 179.940 177.584 -0.073 0.000 1.182 332 A CA 2.078 54.072 52.037 -0.072 0.000 0.633 332 A CB -1.728 17.238 19.000 -0.056 0.000 0.819 332 A HN 1.414 nan 8.150 nan 0.000 0.448 333 A N -0.767 122.018 122.820 -0.059 0.000 1.933 333 A HA -0.118 4.253 4.320 0.084 0.000 0.218 333 A C 1.894 179.440 177.584 -0.064 0.000 1.175 333 A CA 1.684 53.686 52.037 -0.059 0.000 0.628 333 A CB -0.250 18.718 19.000 -0.053 0.000 0.814 333 A HN 0.332 nan 8.150 nan 0.000 0.444 334 K N 0.305 120.677 120.400 -0.047 0.000 2.487 334 K HA -0.007 4.364 4.320 0.084 0.000 0.192 334 K C 1.752 178.372 176.600 0.033 0.000 1.027 334 K CA 1.134 57.414 56.287 -0.012 0.000 1.054 334 K CB -0.675 31.836 32.500 0.018 0.000 0.824 334 K HN 0.749 nan 8.250 nan 0.000 0.510 335 T N -0.559 113.965 114.554 -0.050 0.000 2.929 335 T HA -0.055 4.346 4.350 0.084 0.000 0.271 335 T C 1.321 175.934 174.700 -0.146 0.000 1.085 335 T CA 0.528 62.555 62.100 -0.121 0.000 1.125 335 T CB -0.531 68.146 68.868 -0.317 0.000 0.874 335 T HN 0.340 nan 8.240 nan 0.000 0.494 336 I N -2.524 117.987 120.570 -0.099 0.000 3.042 336 I HA 0.789 5.009 4.170 0.084 0.000 0.310 336 I C -1.030 174.951 176.117 -0.227 0.000 1.117 336 I CA -1.393 59.856 61.300 -0.085 0.000 1.003 336 I CB 2.548 40.549 38.000 0.002 0.000 1.228 336 I HN -0.078 nan 8.210 nan 0.000 0.443 337 S N 2.872 118.261 115.700 -0.518 0.000 2.519 337 S HA 0.676 5.197 4.470 0.084 0.000 0.309 337 S C -0.916 173.199 174.600 -0.808 0.000 1.100 337 S CA -0.473 57.246 58.200 -0.802 0.000 1.059 337 S CB 1.475 63.883 63.200 -1.321 0.000 1.008 337 S HN 0.498 nan 8.310 nan 0.000 0.478 338 V N 6.183 125.682 119.914 -0.690 0.000 2.394 338 V HA 0.560 4.731 4.120 0.084 0.000 0.282 338 V C -0.765 174.943 176.094 -0.642 0.000 1.031 338 V CA -0.428 61.583 62.300 -0.482 0.000 0.881 338 V CB 0.536 32.213 31.823 -0.244 0.000 0.982 338 V HN 0.803 nan 8.190 nan 0.000 0.451 339 F N 1.670 121.537 119.950 -0.138 0.000 2.497 339 F HA 0.532 5.101 4.527 0.071 0.000 0.331 339 F C 0.934 176.675 175.800 -0.098 0.000 1.060 339 F CA -0.741 57.187 58.000 -0.120 0.000 0.989 339 F CB 1.564 40.487 39.000 -0.128 0.000 1.245 339 F HN 0.510 nan 8.300 nan 0.000 0.486 340 S N 0.374 116.138 115.700 0.106 0.000 2.549 340 S HA 0.420 4.941 4.470 0.084 0.000 0.286 340 S C 0.911 175.514 174.600 0.005 0.000 1.314 340 S CA 0.142 58.359 58.200 0.028 0.000 1.062 340 S CB 0.502 63.713 63.200 0.018 0.000 0.865 340 S HN 1.540 nan 8.310 nan 0.000 0.498 341 G N 2.526 111.316 108.800 -0.016 0.000 2.258 341 G HA2 -0.125 3.886 3.960 0.084 0.000 0.233 341 G HA3 -0.125 3.886 3.960 0.084 0.000 0.233 341 G C 0.458 175.332 174.900 -0.042 0.000 1.006 341 G CA -0.131 44.943 45.100 -0.043 0.000 0.620 341 G HN 1.594 nan 8.290 nan 0.000 0.511 342 G N 0.572 109.361 108.800 -0.018 0.000 2.365 342 G HA2 0.566 4.577 3.960 0.084 0.000 0.293 342 G HA3 0.566 4.577 3.960 0.084 0.000 0.293 342 G C 0.874 175.769 174.900 -0.008 0.000 1.128 342 G CA 1.182 46.278 45.100 -0.008 0.000 0.971 342 G HN 1.233 nan 8.290 nan 0.000 0.422 343 T N -1.223 113.333 114.554 0.003 0.000 2.975 343 T HA 0.590 4.991 4.350 0.084 0.000 0.261 343 T C 0.691 175.404 174.700 0.021 0.000 0.984 343 T CA 0.604 62.709 62.100 0.007 0.000 0.911 343 T CB 0.643 69.517 68.868 0.010 0.000 1.127 343 T HN 0.983 nan 8.240 nan 0.000 0.514 344 A N 0.988 123.831 122.820 0.039 0.000 2.449 344 A HA 0.853 5.224 4.320 0.084 0.000 0.302 344 A C -1.829 175.802 177.584 0.078 0.000 1.048 344 A CA -0.843 51.230 52.037 0.061 0.000 0.708 344 A CB 1.902 20.953 19.000 0.086 0.000 1.274 344 A HN 0.549 nan 8.150 nan 0.000 0.410 345 L N 1.486 122.752 121.223 0.072 0.000 2.639 345 L HA 0.441 4.832 4.340 0.084 0.000 0.264 345 L C -1.745 175.151 176.870 0.042 0.000 0.948 345 L CA -0.148 54.736 54.840 0.074 0.000 0.912 345 L CB 1.379 43.479 42.059 0.069 0.000 1.294 345 L HN 0.742 nan 8.230 nan 0.000 0.412 346 Y N 5.393 125.628 120.300 -0.108 0.000 2.359 346 Y HA 0.562 5.162 4.550 0.083 0.000 0.334 346 Y C -0.486 175.243 175.900 -0.285 0.000 1.058 346 Y CA 0.143 58.082 58.100 -0.268 0.000 1.244 346 Y CB 0.649 38.781 38.460 -0.548 0.000 1.187 346 Y HN 0.709 nan 8.280 nan 0.000 0.510 347 D N 4.021 124.174 120.400 -0.412 0.000 2.990 347 D HA 0.334 5.025 4.640 0.084 0.000 0.227 347 D C -1.705 174.393 176.300 -0.337 0.000 1.249 347 D CA -0.618 53.253 54.000 -0.216 0.000 0.891 347 D CB 1.731 42.562 40.800 0.053 0.000 1.647 347 D HN 0.505 nan 8.370 nan 0.000 0.530 348 S N 0.078 115.678 115.700 -0.166 0.000 2.548 348 S HA 0.679 5.200 4.470 0.084 0.000 0.286 348 S C 0.856 175.476 174.600 0.033 0.000 1.098 348 S CA -0.037 58.102 58.200 -0.101 0.000 0.930 348 S CB 1.598 64.741 63.200 -0.095 0.000 1.070 348 S HN 1.431 nan 8.310 nan 0.000 0.480 349 G N 1.368 110.187 108.800 0.032 0.000 2.162 349 G HA2 -0.233 3.778 3.960 0.084 0.000 0.260 349 G HA3 -0.233 3.778 3.960 0.084 0.000 0.260 349 G C 0.131 175.089 174.900 0.098 0.000 0.976 349 G CA 0.138 45.278 45.100 0.066 0.000 0.655 349 G HN 1.173 nan 8.290 nan 0.000 0.533 350 T N 1.268 115.886 114.554 0.106 0.000 2.817 350 T HA 0.445 4.845 4.350 0.084 0.000 0.295 350 T C 0.587 175.327 174.700 0.066 0.000 0.958 350 T CA 0.279 62.455 62.100 0.127 0.000 1.157 350 T CB 1.123 70.070 68.868 0.131 0.000 0.898 350 T HN 0.310 nan 8.240 nan 0.000 0.536 351 L N 4.396 125.663 121.223 0.074 0.000 2.280 351 L HA 0.490 4.880 4.340 0.084 0.000 0.287 351 L C -0.520 176.359 176.870 0.015 0.000 1.023 351 L CA -1.015 53.855 54.840 0.049 0.000 0.819 351 L CB 1.373 43.478 42.059 0.078 0.000 1.212 351 L HN 0.419 nan 8.230 nan 0.000 0.420 352 L N 5.490 126.700 121.223 -0.021 0.000 2.298 352 L HA 0.464 4.854 4.340 0.084 0.000 0.284 352 L C 0.164 177.010 176.870 -0.039 0.000 1.013 352 L CA 0.065 54.868 54.840 -0.061 0.000 0.824 352 L CB 0.730 42.730 42.059 -0.098 0.000 1.221 352 L HN 0.563 nan 8.230 nan 0.000 0.418 353 N N 4.313 122.992 118.700 -0.034 0.000 2.721 353 N HA -0.219 4.572 4.740 0.084 0.000 0.249 353 N C 0.982 176.494 175.510 0.004 0.000 1.072 353 N CA 1.322 54.361 53.050 -0.018 0.000 0.710 353 N CB -1.391 37.071 38.487 -0.041 0.000 0.993 353 N HN 1.246 nan 8.380 nan 0.000 0.547 354 G N -2.842 105.971 108.800 0.023 0.000 2.199 354 G HA2 -0.313 3.698 3.960 0.084 0.000 0.254 354 G HA3 -0.313 3.698 3.960 0.084 0.000 0.254 354 G C 0.155 175.065 174.900 0.016 0.000 0.982 354 G CA 0.710 45.826 45.100 0.026 0.000 0.632 354 G HN 0.558 nan 8.290 nan 0.000 0.529 355 T N 1.428 115.985 114.554 0.005 0.000 2.794 355 T HA 0.565 4.966 4.350 0.084 0.000 0.280 355 T C 0.137 174.837 174.700 0.000 0.000 0.987 355 T CA -0.420 61.680 62.100 0.000 0.000 0.993 355 T CB 1.755 70.617 68.868 -0.010 0.000 0.939 355 T HN 0.367 nan 8.240 nan 0.000 0.449 356 Q N 2.396 122.199 119.800 0.004 0.000 2.289 356 Q HA 0.452 4.843 4.340 0.084 0.000 0.273 356 Q C 0.077 176.072 176.000 -0.008 0.000 1.029 356 Q CA 0.011 55.817 55.803 0.005 0.000 0.896 356 Q CB 0.298 29.040 28.738 0.007 0.000 1.182 356 Q HN 0.655 nan 8.270 nan 0.000 0.385 357 I N -1.124 119.440 120.570 -0.011 0.000 3.042 357 I HA 0.587 4.807 4.170 0.084 0.000 0.310 357 I C -0.896 175.209 176.117 -0.020 0.000 1.117 357 I CA -1.242 60.044 61.300 -0.023 0.000 1.003 357 I CB 2.245 40.223 38.000 -0.038 0.000 1.228 357 I HN 0.293 nan 8.210 nan 0.000 0.443 358 N N 2.509 121.191 118.700 -0.029 0.000 2.626 358 N HA 0.503 5.294 4.740 0.084 0.000 0.242 358 N C 0.305 175.799 175.510 -0.025 0.000 1.005 358 N CA -0.118 52.910 53.050 -0.035 0.000 0.905 358 N CB 1.745 40.201 38.487 -0.052 0.000 1.128 358 N HN 0.866 nan 8.380 nan 0.000 0.512 359 A N 2.352 125.174 122.820 0.003 0.000 1.929 359 A HA -0.081 4.289 4.320 0.084 0.000 0.216 359 A C 2.134 179.726 177.584 0.014 0.000 1.176 359 A CA 1.489 53.532 52.037 0.011 0.000 0.628 359 A CB -0.417 18.621 19.000 0.063 0.000 0.816 359 A HN 0.598 nan 8.150 nan 0.000 0.444 360 S N -0.331 115.378 115.700 0.014 0.000 2.343 360 S HA -0.043 4.478 4.470 0.084 0.000 0.219 360 S C 2.271 176.856 174.600 -0.025 0.000 1.033 360 S CA 1.581 59.778 58.200 -0.004 0.000 1.014 360 S CB -0.516 62.665 63.200 -0.033 0.000 0.915 360 S HN 0.809 nan 8.310 nan 0.000 0.435 361 A N 1.449 124.245 122.820 -0.039 0.000 1.908 361 A HA 0.074 4.445 4.320 0.084 0.000 0.218 361 A C 2.401 179.964 177.584 -0.034 0.000 1.181 361 A CA 2.004 54.018 52.037 -0.038 0.000 0.627 361 A CB -1.363 17.610 19.000 -0.045 0.000 0.818 361 A HN 0.772 nan 8.150 nan 0.000 0.445 362 A N -0.462 122.337 122.820 -0.034 0.000 2.076 362 A HA -0.171 4.200 4.320 0.084 0.000 0.220 362 A C 1.720 179.281 177.584 -0.039 0.000 1.160 362 A CA 1.650 53.665 52.037 -0.036 0.000 0.653 362 A CB -0.419 18.558 19.000 -0.040 0.000 0.801 362 A HN 0.607 nan 8.150 nan 0.000 0.455 363 N N -1.700 116.978 118.700 -0.038 0.000 2.184 363 N HA 0.179 4.970 4.740 0.084 0.000 0.206 363 N C 0.930 176.415 175.510 -0.041 0.000 1.151 363 N CA 0.769 53.792 53.050 -0.046 0.000 0.878 363 N CB 0.779 39.236 38.487 -0.051 0.000 1.014 363 N HN 0.563 nan 8.380 nan 0.000 0.512 364 G N 1.531 110.311 108.800 -0.033 0.000 2.153 364 G HA2 -0.264 3.747 3.960 0.084 0.000 0.252 364 G HA3 -0.264 3.747 3.960 0.084 0.000 0.252 364 G C 0.026 174.912 174.900 -0.022 0.000 0.994 364 G CA 0.151 45.234 45.100 -0.028 0.000 0.698 364 G HN 0.219 nan 8.290 nan 0.000 0.521 365 L N 0.568 121.779 121.223 -0.020 0.000 2.421 365 L HA 0.578 4.969 4.340 0.084 0.000 0.263 365 L C 1.414 178.281 176.870 -0.006 0.000 1.122 365 L CA -0.309 54.526 54.840 -0.010 0.000 0.804 365 L CB 1.326 43.384 42.059 -0.002 0.000 1.150 365 L HN 0.220 nan 8.230 nan 0.000 0.457 366 S N 0.101 115.806 115.700 0.007 0.000 2.560 366 S HA -0.001 4.519 4.470 0.084 0.000 0.284 366 S C 1.114 175.723 174.600 0.014 0.000 1.327 366 S CA -0.174 58.035 58.200 0.015 0.000 1.055 366 S CB 0.690 63.910 63.200 0.032 0.000 0.868 366 S HN 0.726 nan 8.310 nan 0.000 0.506 367 S N 2.659 118.360 115.700 0.001 0.000 2.558 367 S HA 0.152 4.672 4.470 0.084 0.000 0.217 367 S C 0.488 175.111 174.600 0.039 0.000 0.975 367 S CA 0.024 58.204 58.200 -0.034 0.000 0.912 367 S CB -0.340 62.808 63.200 -0.086 0.000 0.776 367 S HN 0.822 nan 8.310 nan 0.000 0.526 368 S N 0.832 116.588 115.700 0.093 0.000 2.503 368 S HA 0.618 5.139 4.470 0.084 0.000 0.301 368 S C 0.242 174.945 174.600 0.172 0.000 1.087 368 S CA -0.352 57.945 58.200 0.161 0.000 1.042 368 S CB 1.833 65.112 63.200 0.131 0.000 1.043 368 S HN 0.671 nan 8.310 nan 0.000 0.489 369 V N -1.013 119.037 119.914 0.227 0.000 3.319 369 V HA 0.642 4.813 4.120 0.084 0.000 0.317 369 V C 1.250 177.576 176.094 0.387 0.000 1.411 369 V CA -0.012 62.470 62.300 0.303 0.000 1.112 369 V CB -0.681 31.382 31.823 0.400 0.000 1.031 369 V HN 1.741 nan 8.190 nan 0.000 0.448 370 G N 0.049 109.017 108.800 0.281 0.000 2.153 370 G HA2 -0.251 3.759 3.960 0.084 0.000 0.252 370 G HA3 -0.251 3.759 3.960 0.084 0.000 0.252 370 G C -0.197 174.922 174.900 0.365 0.000 0.994 370 G CA 0.656 45.913 45.100 0.262 0.000 0.698 370 G HN 1.582 nan 8.290 nan 0.000 0.521 371 W N -1.076 120.263 121.300 0.066 0.000 3.146 371 W HA 0.718 5.427 4.660 0.082 0.000 0.319 371 W C -0.678 175.767 176.519 -0.123 0.000 1.258 371 W CA -0.694 56.650 57.345 -0.001 0.000 1.189 371 W CB 0.741 30.221 29.460 0.032 0.000 1.412 371 W HN 0.893 nan 8.180 nan 0.000 0.567 372 T N 0.772 115.094 114.554 -0.386 0.000 2.921 372 T HA 0.579 4.980 4.350 0.084 0.000 0.297 372 T C -2.879 171.325 174.700 -0.827 0.000 1.013 372 T CA -1.593 59.917 62.100 -0.984 0.000 0.990 372 T CB 1.903 70.427 68.868 -0.574 0.000 1.023 372 T HN 0.202 nan 8.240 nan 0.000 0.447 373 P HA 0.228 nan 4.420 nan 0.000 0.271 373 P C 0.656 177.721 177.300 -0.392 0.000 1.220 373 P CA -0.389 62.248 63.100 -0.771 0.000 0.768 373 P CB 0.990 31.959 31.700 -1.220 0.000 0.848 374 S N 2.643 118.176 115.700 -0.277 0.000 2.499 374 S HA 0.109 4.629 4.470 0.084 0.000 0.225 374 S C 0.693 175.112 174.600 -0.302 0.000 1.050 374 S CA -0.053 58.010 58.200 -0.229 0.000 0.928 374 S CB -0.335 62.763 63.200 -0.170 0.000 0.803 374 S HN 0.261 nan 8.310 nan 0.000 0.506 375 L N 4.000 125.067 121.223 -0.260 0.000 2.302 375 L HA 0.512 4.903 4.340 0.084 0.000 0.285 375 L C -0.477 176.353 176.870 -0.066 0.000 1.090 375 L CA -0.433 54.285 54.840 -0.203 0.000 0.866 375 L CB -0.294 41.676 42.059 -0.148 0.000 1.244 375 L HN 0.564 nan 8.230 nan 0.000 0.435 376 H N 0.513 119.539 119.070 -0.073 0.000 3.068 376 H HA 0.633 5.240 4.556 0.085 0.000 0.342 376 H C -0.133 175.165 175.328 -0.051 0.000 1.284 376 H CA -0.637 55.390 56.048 -0.035 0.000 1.181 376 H CB 0.525 30.215 29.762 -0.121 0.000 1.898 376 H HN 0.310 nan 8.280 nan 0.000 0.540 377 G N 0.226 109.100 108.800 0.123 0.000 2.485 377 G HA2 0.305 4.315 3.960 0.084 0.000 0.260 377 G HA3 0.305 4.315 3.960 0.084 0.000 0.260 377 G C -0.324 174.690 174.900 0.189 0.000 1.459 377 G CA -0.516 44.652 45.100 0.114 0.000 1.060 377 G HN 0.646 nan 8.290 nan 0.000 0.546 378 S N -0.902 114.900 115.700 0.171 0.000 2.560 378 S HA 0.184 4.704 4.470 0.084 0.000 0.284 378 S C 0.051 174.776 174.600 0.209 0.000 1.327 378 S CA 0.036 58.337 58.200 0.168 0.000 1.055 378 S CB 0.142 63.436 63.200 0.157 0.000 0.868 378 S HN 0.291 nan 8.310 nan 0.000 0.506 379 I N 3.875 124.517 120.570 0.120 0.000 2.330 379 I HA 0.210 4.430 4.170 0.084 0.000 0.289 379 I C -0.223 175.983 176.117 0.147 0.000 1.001 379 I CA -0.602 60.759 61.300 0.102 0.000 1.193 379 I CB 1.197 39.147 38.000 -0.083 0.000 1.345 379 I HN 0.448 nan 8.210 nan 0.000 0.461 380 D N 5.540 126.069 120.400 0.215 0.000 2.399 380 D HA 0.218 4.908 4.640 0.084 0.000 0.241 380 D C 0.362 176.738 176.300 0.128 0.000 1.133 380 D CA -0.002 54.107 54.000 0.182 0.000 0.890 380 D CB 1.033 41.968 40.800 0.225 0.000 1.201 380 D HN 0.562 nan 8.370 nan 0.000 0.432 381 A N 1.777 124.659 122.820 0.103 0.000 2.498 381 A HA 0.075 4.446 4.320 0.084 0.000 0.239 381 A C 1.531 179.170 177.584 0.091 0.000 1.068 381 A CA -0.111 51.976 52.037 0.084 0.000 0.766 381 A CB 0.191 19.231 19.000 0.068 0.000 1.003 381 A HN 0.495 nan 8.150 nan 0.000 0.497 382 S N 1.968 117.723 115.700 0.091 0.000 2.407 382 S HA -0.227 4.294 4.470 0.084 0.000 0.235 382 S C 2.076 176.726 174.600 0.084 0.000 1.036 382 S CA 1.696 59.956 58.200 0.100 0.000 1.013 382 S CB -0.336 62.924 63.200 0.099 0.000 0.820 382 S HN 1.080 nan 8.310 nan 0.000 0.476 383 A N 1.458 124.318 122.820 0.066 0.000 2.121 383 A HA -0.006 4.364 4.320 0.084 0.000 0.218 383 A C 1.681 179.290 177.584 0.042 0.000 1.154 383 A CA 0.972 53.039 52.037 0.050 0.000 0.679 383 A CB -0.171 18.855 19.000 0.042 0.000 0.795 383 A HN 0.438 nan 8.150 nan 0.000 0.458 384 N N -0.908 117.826 118.700 0.056 0.000 2.184 384 N HA 0.079 4.870 4.740 0.084 0.000 0.206 384 N C 1.314 176.857 175.510 0.055 0.000 1.151 384 N CA 0.427 53.508 53.050 0.053 0.000 0.878 384 N CB 0.552 39.081 38.487 0.071 0.000 1.014 384 N HN 0.200 nan 8.380 nan 0.000 0.512 385 V N 1.700 121.652 119.914 0.062 0.000 2.295 385 V HA -0.232 3.939 4.120 0.084 0.000 0.246 385 V C 2.567 178.647 176.094 -0.023 0.000 1.049 385 V CA 1.667 64.006 62.300 0.065 0.000 1.024 385 V CB -0.311 31.575 31.823 0.105 0.000 0.648 385 V HN 0.296 nan 8.190 nan 0.000 0.447 386 K N -0.223 120.086 120.400 -0.152 0.000 2.009 386 K HA -0.202 4.169 4.320 0.084 0.000 0.210 386 K C 2.439 178.833 176.600 -0.343 0.000 1.049 386 K CA 2.034 58.001 56.287 -0.534 0.000 0.929 386 K CB -0.306 31.806 32.500 -0.646 0.000 0.714 386 K HN 0.399 nan 8.250 nan 0.000 0.440 387 S N 1.059 116.658 115.700 -0.167 0.000 2.353 387 S HA -0.130 4.391 4.470 0.084 0.000 0.222 387 S C 1.641 176.224 174.600 -0.028 0.000 1.035 387 S CA 1.558 59.706 58.200 -0.088 0.000 1.025 387 S CB -0.468 62.710 63.200 -0.037 0.000 0.902 387 S HN 0.387 nan 8.310 nan 0.000 0.440 388 N N 1.044 119.765 118.700 0.034 0.000 2.094 388 N HA -0.087 4.703 4.740 0.084 0.000 0.191 388 N C 1.706 177.307 175.510 0.151 0.000 1.023 388 N CA 1.118 54.242 53.050 0.124 0.000 0.857 388 N CB -0.810 37.806 38.487 0.215 0.000 1.013 388 N HN 0.220 nan 8.380 nan 0.000 0.426 389 V N 1.515 121.487 119.914 0.097 0.000 2.323 389 V HA -0.090 4.080 4.120 0.084 0.000 0.244 389 V C 2.296 178.391 176.094 0.002 0.000 1.041 389 V CA 0.955 63.307 62.300 0.088 0.000 1.025 389 V CB -0.378 31.486 31.823 0.068 0.000 0.656 389 V HN 0.204 nan 8.190 nan 0.000 0.451 390 I N 0.846 121.367 120.570 -0.082 0.000 2.151 390 I HA -0.285 3.936 4.170 0.084 0.000 0.243 390 I C 2.316 178.377 176.117 -0.093 0.000 1.080 390 I CA 1.681 62.903 61.300 -0.129 0.000 1.339 390 I CB -0.531 37.381 38.000 -0.146 0.000 1.039 390 I HN 0.381 nan 8.210 nan 0.000 0.409 391 N N 0.318 118.997 118.700 -0.035 0.000 2.309 391 N HA -0.143 4.647 4.740 0.084 0.000 0.182 391 N C 1.699 177.223 175.510 0.023 0.000 1.018 391 N CA 1.125 54.170 53.050 -0.009 0.000 0.876 391 N CB -0.052 38.440 38.487 0.008 0.000 0.972 391 N HN 0.554 nan 8.380 nan 0.000 0.434 392 Q N -0.654 119.196 119.800 0.084 0.000 2.391 392 Q HA 0.334 4.725 4.340 0.084 0.000 0.243 392 Q C 0.123 176.261 176.000 0.230 0.000 0.874 392 Q CA -0.157 55.742 55.803 0.160 0.000 0.950 392 Q CB 0.736 29.615 28.738 0.235 0.000 1.103 392 Q HN 0.146 nan 8.270 nan 0.000 0.544 393 A N 1.072 123.987 122.820 0.158 0.000 2.388 393 A HA 0.595 4.965 4.320 0.084 0.000 0.257 393 A C 0.547 178.168 177.584 0.061 0.000 1.095 393 A CA 0.758 52.853 52.037 0.097 0.000 0.791 393 A CB 0.106 19.115 19.000 0.015 0.000 1.029 393 A HN 0.297 nan 8.150 nan 0.000 0.489 394 G N -0.434 108.428 108.800 0.104 0.000 2.541 394 G HA2 0.493 4.503 3.960 0.084 0.000 0.686 394 G HA3 0.493 4.503 3.960 0.084 0.000 0.686 394 G C -0.026 174.943 174.900 0.115 0.000 1.286 394 G CA -0.252 44.929 45.100 0.136 0.000 0.894 394 G HN 2.213 nan 8.290 nan 0.000 0.575 395 A N -0.523 122.316 122.820 0.033 0.000 2.425 395 A HA 0.705 5.076 4.320 0.084 0.000 0.242 395 A C 2.032 179.617 177.584 0.001 0.000 1.077 395 A CA 2.036 54.061 52.037 -0.019 0.000 0.781 395 A CB 0.011 18.950 19.000 -0.102 0.000 1.020 395 A HN 2.967 nan 8.150 nan 0.000 0.494 396 G N 0.709 109.492 108.800 -0.028 0.000 2.155 396 G HA2 -0.245 3.766 3.960 0.084 0.000 0.257 396 G HA3 -0.245 3.766 3.960 0.084 0.000 0.257 396 G C 0.825 175.708 174.900 -0.028 0.000 0.983 396 G CA 0.771 45.852 45.100 -0.031 0.000 0.676 396 G HN 0.671 nan 8.290 nan 0.000 0.528 397 K N -0.743 119.641 120.400 -0.026 0.000 2.284 397 K HA 0.341 4.712 4.320 0.084 0.000 0.198 397 K C 1.877 178.400 176.600 -0.129 0.000 1.048 397 K CA 0.593 56.856 56.287 -0.041 0.000 0.987 397 K CB 0.052 32.576 32.500 0.041 0.000 0.800 397 K HN 0.550 nan 8.250 nan 0.000 0.486 398 L N 0.215 121.317 121.223 -0.202 0.000 2.884 398 L HA 0.260 4.651 4.340 0.084 0.000 0.199 398 L C 0.033 176.833 176.870 -0.118 0.000 1.828 398 L CA -0.915 53.796 54.840 -0.214 0.000 2.124 398 L CB 0.157 42.017 42.059 -0.332 0.000 2.736 398 L HN 0.159 nan 8.230 nan 0.000 0.592 399 N N 0.000 118.643 118.700 -0.095 0.000 1.763 399 N HA 0.000 4.791 4.740 0.084 0.000 0.220 399 N CA 0.000 53.020 53.050 -0.051 0.000 0.885 399 N CB 0.000 38.462 38.487 -0.042 0.000 1.341 399 N HN 0.000 nan 8.380 nan 0.000 0.667