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 3kl5_1_A DATA FIRST_RESID 3 DATA SEQUENCE SDVTVNVSAE KQVIRGFGGM NHPAWAGDLT AAQRETAFGN GQNQLGFSIL DATA SEQUENCE RIHVDENRNN WYKEVETAKS AVKHGAIVFA SPWNPPSDMV ETFNRNGDTS DATA SEQUENCE AKRLKYNKYA AYAQHLNDFV TFMKNNGVNL YAISVQNEPD YAHEWTWWTP DATA SEQUENCE QEILRFMREN AGSINARVIA PESFQYLKNL SDPILNDPQA LANMDILGTH DATA SEQUENCE LYGTQVSQFP YPLFKQKGAG KDLWMTEVYY PNSDTNSADR WPEALDVSQH DATA SEQUENCE IHNAMVEGDF QAYVWWYIRR SYGPMKEDGT ISKRGYNMAH FSKFVRPGYV DATA SEQUENCE RIDATKNPNA NVYVSAYKGD NKVVIVAINK SNTGVNQNFV LQNGSASNVS DATA SEQUENCE RWITSSSSNL QPGTNLTVSG NHFWAHLPAQ SVTTFVVNR 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 3 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.435 174.600 -0.275 0.000 1.055 3 S CA 0.000 58.119 58.200 -0.135 0.000 1.107 3 S CB 0.000 63.124 63.200 -0.126 0.000 0.593 4 D N 1.368 121.599 120.400 -0.282 0.000 2.175 4 D HA 0.572 5.212 4.640 -0.000 0.000 0.248 4 D C -0.969 175.107 176.300 -0.374 0.000 1.047 4 D CA -0.054 53.712 54.000 -0.391 0.000 0.883 4 D CB 1.538 42.152 40.800 -0.310 0.000 1.180 4 D HN 0.176 nan 8.370 nan 0.000 0.438 5 V N 2.525 122.133 119.914 -0.510 0.000 2.370 5 V HA 0.301 4.421 4.120 -0.000 0.000 0.279 5 V C 0.172 176.116 176.094 -0.251 0.000 1.029 5 V CA -0.381 61.684 62.300 -0.392 0.000 0.870 5 V CB 1.554 33.024 31.823 -0.589 0.000 0.984 5 V HN 0.523 nan 8.190 nan 0.000 0.451 6 T N 4.969 119.439 114.554 -0.139 0.000 2.799 6 T HA 0.511 4.861 4.350 -0.000 0.000 0.286 6 T C -0.253 174.435 174.700 -0.019 0.000 0.973 6 T CA -0.332 61.721 62.100 -0.079 0.000 1.035 6 T CB 1.473 70.300 68.868 -0.068 0.000 0.932 6 T HN 0.320 nan 8.240 nan 0.000 0.469 7 V N 4.482 124.402 119.914 0.010 0.000 2.326 7 V HA 0.348 4.468 4.120 -0.000 0.000 0.281 7 V C 0.026 176.137 176.094 0.030 0.000 1.015 7 V CA -1.012 61.312 62.300 0.040 0.000 0.823 7 V CB 1.167 33.041 31.823 0.084 0.000 1.009 7 V HN 0.753 nan 8.190 nan 0.000 0.436 8 N N 4.264 122.975 118.700 0.019 0.000 2.469 8 N HA 0.176 4.916 4.740 -0.000 0.000 0.239 8 N C 0.813 176.337 175.510 0.023 0.000 1.053 8 N CA -0.144 52.916 53.050 0.017 0.000 0.937 8 N CB 1.823 40.316 38.487 0.009 0.000 1.163 8 N HN 0.355 nan 8.380 nan 0.000 0.509 9 V N 2.315 122.247 119.914 0.030 0.000 2.867 9 V HA -0.131 3.989 4.120 -0.000 0.000 0.260 9 V C 1.678 177.787 176.094 0.026 0.000 1.099 9 V CA 1.456 63.775 62.300 0.033 0.000 1.122 9 V CB -0.372 31.473 31.823 0.037 0.000 0.708 9 V HN 0.571 nan 8.190 nan 0.000 0.490 10 S N -0.442 115.270 115.700 0.021 0.000 2.503 10 S HA 0.322 4.792 4.470 -0.000 0.000 0.215 10 S C 1.272 175.882 174.600 0.016 0.000 1.003 10 S CA 0.416 58.627 58.200 0.018 0.000 0.910 10 S CB 0.182 63.391 63.200 0.014 0.000 0.790 10 S HN 0.532 nan 8.310 nan 0.000 0.514 11 A N 2.541 125.370 122.820 0.015 0.000 2.805 11 A HA 0.312 4.632 4.320 -0.000 0.000 0.301 11 A C 0.006 177.601 177.584 0.017 0.000 1.557 11 A CA -0.244 51.801 52.037 0.013 0.000 1.254 11 A CB -0.238 18.767 19.000 0.009 0.000 1.114 11 A HN 0.365 nan 8.150 nan 0.000 0.553 12 E N 1.905 122.119 120.200 0.023 0.000 2.331 12 E HA 0.296 4.646 4.350 -0.000 0.000 0.272 12 E C 0.176 176.797 176.600 0.035 0.000 1.036 12 E CA -0.451 55.969 56.400 0.033 0.000 0.864 12 E CB 1.174 30.896 29.700 0.037 0.000 1.035 12 E HN 0.522 nan 8.360 nan 0.000 0.408 13 K N 1.266 121.695 120.400 0.048 0.000 2.750 13 K HA 0.145 4.465 4.320 -0.000 0.000 0.272 13 K C 0.103 176.748 176.600 0.075 0.000 0.975 13 K CA -0.471 55.847 56.287 0.051 0.000 1.410 13 K CB -0.357 32.168 32.500 0.041 0.000 3.286 13 K HN 0.524 nan 8.250 nan 0.000 1.039 14 Q N 1.900 121.756 119.800 0.093 0.000 2.340 14 Q HA 0.222 4.562 4.340 -0.000 0.000 0.249 14 Q C -0.316 175.765 176.000 0.135 0.000 0.957 14 Q CA -0.238 55.631 55.803 0.110 0.000 0.882 14 Q CB 0.850 29.652 28.738 0.105 0.000 1.235 14 Q HN 0.129 nan 8.270 nan 0.000 0.439 15 V N 3.368 123.358 119.914 0.127 0.000 2.583 15 V HA 0.167 4.287 4.120 -0.000 0.000 0.287 15 V C 0.474 176.638 176.094 0.116 0.000 1.051 15 V CA -0.671 61.710 62.300 0.135 0.000 1.010 15 V CB 0.967 32.864 31.823 0.122 0.000 0.988 15 V HN 0.684 nan 8.190 nan 0.000 0.478 16 I N 5.958 126.600 120.570 0.120 0.000 2.365 16 I HA 0.394 4.564 4.170 -0.000 0.000 0.291 16 I C 1.179 177.265 176.117 -0.052 0.000 1.004 16 I CA -0.044 61.262 61.300 0.011 0.000 1.311 16 I CB 1.414 39.444 38.000 0.051 0.000 1.401 16 I HN 0.658 nan 8.210 nan 0.000 0.491 17 R N 3.674 124.046 120.500 -0.212 0.000 2.206 17 R HA 0.365 4.705 4.340 -0.000 0.000 0.198 17 R C 0.841 176.923 176.300 -0.363 0.000 0.986 17 R CA 0.388 56.336 56.100 -0.254 0.000 1.029 17 R CB 0.471 30.564 30.300 -0.345 0.000 0.966 17 R HN 0.905 nan 8.270 nan 0.000 0.487 18 G N -0.000 108.468 108.800 -0.553 0.000 2.320 18 G HA2 0.160 4.119 3.960 -0.000 0.000 0.274 18 G HA3 0.160 4.119 3.960 -0.000 0.000 0.274 18 G C -1.644 172.741 174.900 -0.857 0.000 1.324 18 G CA -1.004 43.797 45.100 -0.498 0.000 0.957 18 G HN 0.016 nan 8.290 nan 0.000 0.481 19 F N -0.226 119.594 119.950 -0.216 0.000 2.608 19 F HA 0.805 5.332 4.527 -0.000 0.000 0.309 19 F C 0.752 176.303 175.800 -0.416 0.000 1.103 19 F CA 0.460 58.307 58.000 -0.255 0.000 0.954 19 F CB 2.332 41.219 39.000 -0.189 0.000 1.267 19 F HN 1.353 nan 8.300 nan 0.000 0.444 20 G N 0.149 108.685 108.800 -0.439 0.000 2.450 20 G HA2 0.599 4.559 3.960 -0.000 0.000 0.273 20 G HA3 0.599 4.559 3.960 -0.000 0.000 0.273 20 G C -1.257 173.350 174.900 -0.488 0.000 1.221 20 G CA 0.004 44.601 45.100 -0.838 0.000 0.900 20 G HN 1.087 nan 8.290 nan 0.000 0.483 21 G N -1.419 107.370 108.800 -0.019 0.000 2.749 21 G HA2 0.661 4.620 3.960 -0.000 0.000 0.300 21 G HA3 0.661 4.620 3.960 -0.000 0.000 0.300 21 G C -1.184 173.847 174.900 0.219 0.000 1.352 21 G CA -0.244 44.989 45.100 0.221 0.000 0.789 21 G HN 0.951 nan 8.290 nan 0.000 0.509 22 M N 0.345 120.069 119.600 0.207 0.000 2.423 22 M HA 0.658 5.137 4.480 -0.000 0.000 0.335 22 M C -0.783 175.565 176.300 0.080 0.000 1.177 22 M CA -0.662 54.694 55.300 0.094 0.000 1.038 22 M CB 1.684 34.283 32.600 -0.002 0.000 1.641 22 M HN 0.522 nan 8.290 nan 0.000 0.455 23 N N 1.432 120.155 118.700 0.037 0.000 2.354 23 N HA 0.344 5.084 4.740 -0.000 0.000 0.287 23 N C -2.001 173.489 175.510 -0.033 0.000 1.016 23 N CA -0.342 52.721 53.050 0.021 0.000 0.871 23 N CB 0.808 39.326 38.487 0.051 0.000 1.299 23 N HN 0.644 nan 8.380 nan 0.000 0.482 24 H N 4.761 123.739 119.070 -0.152 0.000 2.974 24 H HA 0.339 4.895 4.556 -0.000 0.000 0.285 24 H C -2.231 172.967 175.328 -0.218 0.000 1.227 24 H CA -1.814 54.092 56.048 -0.237 0.000 1.569 24 H CB 1.624 31.168 29.762 -0.364 0.000 1.648 24 H HN 0.520 nan 8.280 nan 0.000 0.521 25 P HA -0.062 nan 4.420 nan 0.000 0.217 25 P C 1.343 178.677 177.300 0.057 0.000 1.150 25 P CA 1.490 64.592 63.100 0.003 0.000 0.832 25 P CB 0.407 32.090 31.700 -0.029 0.000 0.787 26 A N -0.766 122.144 122.820 0.148 0.000 1.845 26 A HA -0.168 4.151 4.320 -0.000 0.000 0.215 26 A C 1.929 179.626 177.584 0.189 0.000 1.195 26 A CA 1.506 53.637 52.037 0.156 0.000 0.616 26 A CB -1.833 17.259 19.000 0.154 0.000 0.832 26 A HN 0.178 nan 8.150 nan 0.000 0.443 27 W N -1.605 119.556 121.300 -0.231 0.000 2.640 27 W HA 0.446 5.106 4.660 -0.000 0.000 0.268 27 W C 2.218 178.499 176.519 -0.396 0.000 1.263 27 W CA 0.426 57.530 57.345 -0.401 0.000 1.344 27 W CB -0.546 28.502 29.460 -0.686 0.000 1.093 27 W HN 0.451 nan 8.180 nan 0.000 0.603 28 A N -1.110 121.571 122.820 -0.232 0.000 2.312 28 A HA 0.562 4.882 4.320 -0.000 0.000 0.215 28 A C 1.026 178.465 177.584 -0.241 0.000 1.256 28 A CA 0.670 52.434 52.037 -0.455 0.000 0.966 28 A CB -0.236 18.165 19.000 -0.997 0.000 1.053 28 A HN 0.362 nan 8.150 nan 0.000 0.510 29 G N 0.467 109.190 108.800 -0.129 0.000 3.322 29 G HA2 0.054 4.014 3.960 -0.000 0.000 0.686 29 G HA3 0.054 4.014 3.960 -0.000 0.000 0.686 29 G C -0.774 174.079 174.900 -0.078 0.000 1.015 29 G CA -0.126 44.926 45.100 -0.079 0.000 0.826 29 G HN 0.451 nan 8.290 nan 0.000 0.538 30 D N 0.486 120.860 120.400 -0.043 0.000 2.443 30 D HA 0.255 4.895 4.640 -0.000 0.000 0.234 30 D C 1.560 177.841 176.300 -0.031 0.000 1.172 30 D CA 0.086 54.068 54.000 -0.030 0.000 0.878 30 D CB 0.407 41.200 40.800 -0.013 0.000 1.204 30 D HN 0.538 nan 8.370 nan 0.000 0.453 31 L N 1.639 122.851 121.223 -0.018 0.000 2.461 31 L HA 0.162 4.502 4.340 -0.000 0.000 0.272 31 L C 1.313 178.177 176.870 -0.011 0.000 1.197 31 L CA -0.374 54.452 54.840 -0.024 0.000 0.836 31 L CB 0.357 42.409 42.059 -0.011 0.000 1.105 31 L HN 0.505 nan 8.230 nan 0.000 0.477 32 T N -0.786 113.753 114.554 -0.024 0.000 2.849 32 T HA 0.356 4.706 4.350 -0.000 0.000 0.284 32 T C 1.198 175.896 174.700 -0.004 0.000 1.004 32 T CA -0.206 61.886 62.100 -0.013 0.000 1.021 32 T CB 1.480 70.334 68.868 -0.023 0.000 1.013 32 T HN 0.651 nan 8.240 nan 0.000 0.527 33 A N 1.381 124.205 122.820 0.007 0.000 1.917 33 A HA 0.057 4.377 4.320 -0.000 0.000 0.219 33 A C 2.661 180.249 177.584 0.007 0.000 1.182 33 A CA 2.255 54.304 52.037 0.020 0.000 0.633 33 A CB -1.607 17.405 19.000 0.021 0.000 0.819 33 A HN 1.307 nan 8.150 nan 0.000 0.448 34 A N -0.952 121.859 122.820 -0.015 0.000 1.898 34 A HA -0.176 4.144 4.320 -0.000 0.000 0.216 34 A C 2.095 179.635 177.584 -0.072 0.000 1.181 34 A CA 1.559 53.574 52.037 -0.036 0.000 0.620 34 A CB -0.541 18.435 19.000 -0.039 0.000 0.819 34 A HN 0.661 nan 8.150 nan 0.000 0.442 35 Q N -0.559 119.193 119.800 -0.080 0.000 2.170 35 Q HA -0.144 4.196 4.340 -0.000 0.000 0.203 35 Q C 2.232 178.127 176.000 -0.174 0.000 0.976 35 Q CA 1.361 57.084 55.803 -0.133 0.000 0.858 35 Q CB -0.169 28.500 28.738 -0.114 0.000 0.907 35 Q HN 0.625 nan 8.270 nan 0.000 0.433 36 R N 0.382 120.835 120.500 -0.078 0.000 2.115 36 R HA -0.102 4.238 4.340 -0.000 0.000 0.230 36 R C 1.994 178.242 176.300 -0.087 0.000 1.111 36 R CA 0.842 56.940 56.100 -0.002 0.000 0.976 36 R CB -0.034 30.356 30.300 0.150 0.000 0.870 36 R HN 0.234 nan 8.270 nan 0.000 0.445 37 E N 0.203 120.346 120.200 -0.096 0.000 2.072 37 E HA -0.108 4.242 4.350 -0.000 0.000 0.191 37 E C 2.009 178.444 176.600 -0.274 0.000 0.985 37 E CA 1.470 57.777 56.400 -0.155 0.000 0.801 37 E CB -0.245 29.425 29.700 -0.050 0.000 0.750 37 E HN 0.264 nan 8.360 nan 0.000 0.452 38 T N 1.239 115.628 114.554 -0.274 0.000 2.788 38 T HA -0.083 4.267 4.350 -0.000 0.000 0.268 38 T C 1.899 176.288 174.700 -0.519 0.000 1.044 38 T CA 1.355 63.252 62.100 -0.339 0.000 1.139 38 T CB -0.105 68.586 68.868 -0.295 0.000 0.867 38 T HN 0.249 nan 8.240 nan 0.000 0.454 39 A N 0.583 123.002 122.820 -0.668 0.000 1.897 39 A HA 0.154 4.474 4.320 -0.000 0.000 0.215 39 A C 1.663 178.627 177.584 -1.033 0.000 1.181 39 A CA 1.087 52.482 52.037 -1.071 0.000 0.620 39 A CB -0.483 17.678 19.000 -1.397 0.000 0.821 39 A HN 0.500 nan 8.150 nan 0.000 0.443 40 F N -0.270 119.473 119.950 -0.345 0.000 2.694 40 F HA 0.307 4.834 4.527 -0.000 0.000 0.292 40 F C 1.644 177.199 175.800 -0.409 0.000 1.121 40 F CA -0.532 57.282 58.000 -0.310 0.000 1.352 40 F CB -0.648 38.205 39.000 -0.246 0.000 1.107 40 F HN 0.168 nan 8.300 nan 0.000 0.597 41 G N 0.456 108.993 108.800 -0.438 0.000 2.491 41 G HA2 0.028 3.988 3.960 -0.000 0.000 0.242 41 G HA3 0.028 3.988 3.960 -0.000 0.000 0.242 41 G C 0.153 174.960 174.900 -0.154 0.000 1.266 41 G CA -0.136 44.825 45.100 -0.231 0.000 0.844 41 G HN 0.147 nan 8.290 nan 0.000 0.571 42 N N 0.607 119.254 118.700 -0.088 0.000 2.458 42 N HA 0.216 4.956 4.740 -0.000 0.000 0.274 42 N C 0.848 176.261 175.510 -0.162 0.000 1.242 42 N CA 0.002 52.962 53.050 -0.150 0.000 0.904 42 N CB 0.176 38.575 38.487 -0.146 0.000 1.206 42 N HN 0.584 nan 8.380 nan 0.000 0.510 43 G N -0.681 108.041 108.800 -0.130 0.000 2.557 43 G HA2 0.140 4.100 3.960 -0.000 0.000 0.292 43 G HA3 0.140 4.100 3.960 -0.000 0.000 0.292 43 G C -0.389 174.432 174.900 -0.132 0.000 1.237 43 G CA -0.448 44.585 45.100 -0.111 0.000 0.978 43 G HN 0.334 nan 8.290 nan 0.000 0.498 44 Q N -0.054 119.690 119.800 -0.093 0.000 2.304 44 Q HA -0.068 4.271 4.340 -0.000 0.000 0.301 44 Q C 0.198 176.157 176.000 -0.069 0.000 1.063 44 Q CA 0.423 56.185 55.803 -0.069 0.000 0.947 44 Q CB 0.130 28.853 28.738 -0.024 0.000 1.201 44 Q HN 0.637 nan 8.270 nan 0.000 0.389 45 N N 1.597 120.268 118.700 -0.048 0.000 2.753 45 N HA -0.199 4.541 4.740 -0.000 0.000 0.251 45 N C -1.186 174.231 175.510 -0.155 0.000 1.097 45 N CA 1.262 54.280 53.050 -0.053 0.000 0.786 45 N CB -0.649 37.819 38.487 -0.032 0.000 1.137 45 N HN 0.618 nan 8.380 nan 0.000 0.566 46 Q N -0.545 119.135 119.800 -0.200 0.000 2.399 46 Q HA 0.515 4.855 4.340 -0.000 0.000 0.276 46 Q C 1.176 176.964 176.000 -0.353 0.000 1.098 46 Q CA -0.794 54.838 55.803 -0.285 0.000 0.827 46 Q CB 1.341 29.931 28.738 -0.247 0.000 1.386 46 Q HN 0.043 nan 8.270 nan 0.000 0.443 47 L N 0.444 121.381 121.223 -0.477 0.000 2.341 47 L HA 0.133 4.473 4.340 -0.000 0.000 0.214 47 L C 1.059 177.734 176.870 -0.325 0.000 1.115 47 L CA 0.666 55.171 54.840 -0.558 0.000 0.820 47 L CB -0.085 41.303 42.059 -1.120 0.000 0.944 47 L HN 1.087 nan 8.230 nan 0.000 0.452 48 G N 0.317 108.965 108.800 -0.254 0.000 2.305 48 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.287 48 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.287 48 G C 0.075 175.071 174.900 0.161 0.000 1.036 48 G CA -0.284 44.770 45.100 -0.077 0.000 0.887 48 G HN 0.052 nan 8.290 nan 0.000 0.505 49 F N 0.889 120.820 119.950 -0.033 0.000 2.529 49 F HA 0.361 4.888 4.527 -0.000 0.000 0.365 49 F C 1.687 177.617 175.800 0.218 0.000 1.102 49 F CA -0.523 57.535 58.000 0.096 0.000 1.271 49 F CB 1.349 40.386 39.000 0.061 0.000 1.120 49 F HN 0.231 nan 8.300 nan 0.000 0.579 50 S N 2.005 117.889 115.700 0.306 0.000 2.559 50 S HA 0.436 4.906 4.470 -0.000 0.000 0.226 50 S C 0.150 174.791 174.600 0.069 0.000 1.000 50 S CA -0.172 58.123 58.200 0.159 0.000 0.948 50 S CB 0.043 63.291 63.200 0.079 0.000 0.870 50 S HN 0.386 nan 8.310 nan 0.000 0.497 51 I N 1.595 122.229 120.570 0.107 0.000 2.686 51 I HA 0.537 4.707 4.170 -0.000 0.000 0.295 51 I C -1.639 174.596 176.117 0.198 0.000 1.114 51 I CA -1.108 60.230 61.300 0.063 0.000 1.038 51 I CB 2.371 40.324 38.000 -0.079 0.000 1.238 51 I HN 0.073 nan 8.210 nan 0.000 0.420 52 L N 6.029 127.350 121.223 0.163 0.000 2.381 52 L HA 0.563 4.903 4.340 -0.000 0.000 0.274 52 L C -0.650 176.219 176.870 -0.003 0.000 0.988 52 L CA -0.253 54.677 54.840 0.151 0.000 0.824 52 L CB 1.730 43.811 42.059 0.038 0.000 1.263 52 L HN 0.595 nan 8.230 nan 0.000 0.410 53 R N 5.497 125.926 120.500 -0.118 0.000 2.368 53 R HA 0.814 5.154 4.340 -0.000 0.000 0.302 53 R C -0.872 175.293 176.300 -0.225 0.000 1.002 53 R CA -0.518 55.282 56.100 -0.499 0.000 0.929 53 R CB 0.930 30.925 30.300 -0.509 0.000 1.073 53 R HN 0.831 nan 8.270 nan 0.000 0.464 54 I N -0.459 119.962 120.570 -0.249 0.000 3.145 54 I HA 0.508 4.678 4.170 -0.000 0.000 0.313 54 I C -0.990 175.046 176.117 -0.135 0.000 1.122 54 I CA -1.382 59.834 61.300 -0.139 0.000 0.987 54 I CB 2.169 40.117 38.000 -0.088 0.000 1.236 54 I HN 0.790 nan 8.210 nan 0.000 0.453 55 H N 0.917 119.791 119.070 -0.327 0.000 2.479 55 H HA 0.726 5.282 4.556 -0.000 0.000 0.335 55 H C -1.313 173.732 175.328 -0.472 0.000 1.142 55 H CA -1.093 54.773 56.048 -0.303 0.000 1.234 55 H CB 1.728 31.180 29.762 -0.516 0.000 1.503 55 H HN 0.426 nan 8.280 nan 0.000 0.510 56 V N 3.501 123.051 119.914 -0.608 0.000 2.339 56 V HA 0.016 4.136 4.120 -0.000 0.000 0.261 56 V C 0.446 176.367 176.094 -0.288 0.000 1.058 56 V CA -0.485 61.223 62.300 -0.987 0.000 0.897 56 V CB 0.294 31.571 31.823 -0.909 0.000 1.052 56 V HN 0.871 nan 8.190 nan 0.000 0.480 57 D N 4.115 124.367 120.400 -0.246 0.000 2.443 57 D HA -0.012 4.628 4.640 -0.000 0.000 0.239 57 D C 1.438 178.019 176.300 0.467 0.000 1.136 57 D CA -0.054 54.073 54.000 0.212 0.000 0.879 57 D CB 1.245 42.181 40.800 0.227 0.000 1.195 57 D HN 0.778 nan 8.370 nan 0.000 0.443 58 E N 2.107 122.522 120.200 0.359 0.000 2.338 58 E HA -0.202 4.148 4.350 -0.000 0.000 0.197 58 E C 0.101 176.791 176.600 0.149 0.000 1.007 58 E CA 0.346 56.913 56.400 0.278 0.000 0.849 58 E CB 0.043 29.865 29.700 0.203 0.000 0.774 58 E HN 0.153 nan 8.360 nan 0.000 0.506 59 N N 0.955 119.720 118.700 0.108 0.000 2.518 59 N HA 0.083 4.823 4.740 -0.000 0.000 0.254 59 N C 0.472 175.779 175.510 -0.338 0.000 0.979 59 N CA -0.681 52.330 53.050 -0.065 0.000 0.930 59 N CB 1.027 39.508 38.487 -0.010 0.000 1.152 59 N HN 0.051 nan 8.380 nan 0.000 0.505 60 R N 2.294 122.359 120.500 -0.725 0.000 2.185 60 R HA -0.116 4.224 4.340 -0.000 0.000 0.247 60 R C 0.608 176.396 176.300 -0.853 0.000 1.159 60 R CA 1.149 56.276 56.100 -1.621 0.000 0.988 60 R CB -0.362 29.035 30.300 -1.505 0.000 0.871 60 R HN 0.407 nan 8.270 nan 0.000 0.458 61 N N 0.700 119.176 118.700 -0.372 0.000 2.453 61 N HA -0.078 4.661 4.740 -0.000 0.000 0.183 61 N C 0.634 176.201 175.510 0.095 0.000 1.041 61 N CA 0.830 53.821 53.050 -0.098 0.000 0.900 61 N CB -0.162 38.305 38.487 -0.034 0.000 0.961 61 N HN 0.372 nan 8.380 nan 0.000 0.443 62 N N -0.410 118.279 118.700 -0.018 0.000 2.392 62 N HA -0.019 4.721 4.740 -0.000 0.000 0.177 62 N C 1.290 176.802 175.510 0.004 0.000 1.066 62 N CA 0.029 53.090 53.050 0.018 0.000 0.895 62 N CB -0.117 38.396 38.487 0.043 0.000 0.988 62 N HN 0.250 nan 8.380 nan 0.000 0.457 63 W N 2.027 123.222 121.300 -0.175 0.000 2.304 63 W HA -0.224 4.436 4.660 -0.000 0.000 0.315 63 W C 2.132 178.570 176.519 -0.135 0.000 1.233 63 W CA 0.859 58.040 57.345 -0.273 0.000 1.261 63 W CB -1.634 27.361 29.460 -0.774 0.000 1.150 63 W HN 0.300 nan 8.180 nan 0.000 0.494 64 Y N 0.762 121.191 120.300 0.216 0.000 2.283 64 Y HA -0.221 4.329 4.550 -0.000 0.000 0.285 64 Y C 1.919 177.953 175.900 0.223 0.000 1.176 64 Y CA 1.886 60.215 58.100 0.382 0.000 1.229 64 Y CB -1.280 37.365 38.460 0.308 0.000 0.975 64 Y HN -0.071 nan 8.280 nan 0.000 0.537 65 K N 0.281 120.278 120.400 -0.671 0.000 2.362 65 K HA -0.113 4.207 4.320 -0.000 0.000 0.200 65 K C 1.428 177.941 176.600 -0.145 0.000 1.046 65 K CA 1.197 57.182 56.287 -0.503 0.000 0.952 65 K CB -0.051 32.143 32.500 -0.510 0.000 0.753 65 K HN 0.495 nan 8.250 nan 0.000 0.466 66 E N 0.399 120.565 120.200 -0.056 0.000 2.442 66 E HA -0.040 4.309 4.350 -0.000 0.000 0.195 66 E C 1.949 178.560 176.600 0.019 0.000 1.030 66 E CA 0.344 56.734 56.400 -0.016 0.000 0.869 66 E CB 0.150 29.852 29.700 0.003 0.000 0.857 66 E HN 0.049 nan 8.360 nan 0.000 0.505 67 V N 1.498 121.446 119.914 0.058 0.000 2.283 67 V HA -0.218 3.902 4.120 -0.000 0.000 0.243 67 V C 2.285 178.392 176.094 0.022 0.000 1.039 67 V CA 1.643 63.970 62.300 0.045 0.000 1.016 67 V CB -0.397 31.473 31.823 0.079 0.000 0.650 67 V HN 0.204 nan 8.190 nan 0.000 0.449 68 E N -0.012 120.211 120.200 0.040 0.000 2.070 68 E HA -0.240 4.110 4.350 -0.000 0.000 0.197 68 E C 2.324 178.944 176.600 0.034 0.000 1.004 68 E CA 2.062 58.483 56.400 0.036 0.000 0.805 68 E CB -0.259 29.470 29.700 0.048 0.000 0.744 68 E HN 0.560 nan 8.360 nan 0.000 0.451 69 T N 0.428 115.005 114.554 0.039 0.000 2.777 69 T HA -0.110 4.240 4.350 -0.000 0.000 0.266 69 T C 1.860 176.567 174.700 0.010 0.000 1.040 69 T CA 1.118 63.257 62.100 0.064 0.000 1.141 69 T CB -0.152 68.766 68.868 0.082 0.000 0.868 69 T HN 0.250 nan 8.240 nan 0.000 0.444 70 A N 1.526 124.334 122.820 -0.020 0.000 1.902 70 A HA -0.089 4.231 4.320 -0.000 0.000 0.217 70 A C 2.251 179.785 177.584 -0.085 0.000 1.181 70 A CA 1.534 53.531 52.037 -0.068 0.000 0.623 70 A CB -0.431 18.542 19.000 -0.045 0.000 0.818 70 A HN 0.404 nan 8.150 nan 0.000 0.443 71 K N -0.503 119.867 120.400 -0.050 0.000 2.063 71 K HA -0.138 4.182 4.320 -0.000 0.000 0.208 71 K C 2.469 179.046 176.600 -0.039 0.000 1.048 71 K CA 1.450 57.709 56.287 -0.046 0.000 0.928 71 K CB -0.196 32.286 32.500 -0.029 0.000 0.713 71 K HN 0.468 nan 8.250 nan 0.000 0.442 72 S N 0.215 115.910 115.700 -0.009 0.000 2.368 72 S HA -0.137 4.333 4.470 -0.000 0.000 0.225 72 S C 1.983 176.606 174.600 0.038 0.000 1.030 72 S CA 1.248 59.490 58.200 0.070 0.000 0.999 72 S CB -0.170 63.124 63.200 0.158 0.000 0.844 72 S HN 0.395 nan 8.310 nan 0.000 0.459 73 A N 0.766 123.421 122.820 -0.275 0.000 1.902 73 A HA -0.016 4.304 4.320 -0.000 0.000 0.217 73 A C 2.320 179.756 177.584 -0.247 0.000 1.181 73 A CA 1.822 53.456 52.037 -0.671 0.000 0.623 73 A CB -1.014 17.365 19.000 -1.034 0.000 0.818 73 A HN 0.450 nan 8.150 nan 0.000 0.443 74 V N 0.304 120.129 119.914 -0.149 0.000 2.295 74 V HA -0.281 3.839 4.120 -0.000 0.000 0.246 74 V C 2.498 178.561 176.094 -0.052 0.000 1.049 74 V CA 2.327 64.583 62.300 -0.074 0.000 1.024 74 V CB -0.733 31.056 31.823 -0.057 0.000 0.648 74 V HN 0.704 nan 8.190 nan 0.000 0.447 75 K N -0.635 119.724 120.400 -0.067 0.000 2.144 75 K HA -0.265 4.055 4.320 -0.000 0.000 0.209 75 K C 1.946 178.436 176.600 -0.184 0.000 1.047 75 K CA 1.985 58.196 56.287 -0.126 0.000 0.927 75 K CB -0.218 32.190 32.500 -0.154 0.000 0.716 75 K HN 0.599 nan 8.250 nan 0.000 0.454 76 H N -1.793 117.261 119.070 -0.028 0.000 2.539 76 H HA 0.100 4.656 4.556 -0.000 0.000 0.269 76 H C 1.026 176.357 175.328 0.005 0.000 0.980 76 H CA 0.865 56.918 56.048 0.009 0.000 1.152 76 H CB 0.976 30.782 29.762 0.073 0.000 1.407 76 H HN 0.582 nan 8.280 nan 0.000 0.564 77 G N 0.758 109.596 108.800 0.063 0.000 2.141 77 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.231 77 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.231 77 G C 0.425 175.346 174.900 0.034 0.000 0.984 77 G CA 0.140 45.266 45.100 0.044 0.000 0.660 77 G HN 0.634 nan 8.290 nan 0.000 0.525 78 A N 0.276 123.099 122.820 0.005 0.000 2.340 78 A HA 0.751 5.071 4.320 -0.000 0.000 0.268 78 A C 0.803 178.363 177.584 -0.040 0.000 1.100 78 A CA 0.014 52.034 52.037 -0.027 0.000 0.803 78 A CB 0.263 19.186 19.000 -0.128 0.000 1.043 78 A HN 1.575 nan 8.150 nan 0.000 0.488 79 I N -0.037 120.513 120.570 -0.034 0.000 2.499 79 I HA 0.688 4.858 4.170 -0.000 0.000 0.296 79 I C -0.721 175.441 176.117 0.075 0.000 0.992 79 I CA -0.773 60.530 61.300 0.004 0.000 1.297 79 I CB 1.367 39.262 38.000 -0.176 0.000 1.410 79 I HN 0.234 nan 8.210 nan 0.000 0.507 80 V N 5.790 125.800 119.914 0.160 0.000 2.555 80 V HA 0.582 4.702 4.120 -0.000 0.000 0.302 80 V C -0.327 175.982 176.094 0.358 0.000 1.038 80 V CA -0.461 61.946 62.300 0.179 0.000 0.887 80 V CB 1.218 33.077 31.823 0.061 0.000 0.991 80 V HN 0.794 nan 8.190 nan 0.000 0.434 81 F N 1.993 122.041 119.950 0.163 0.000 2.650 81 F HA 1.029 5.556 4.527 -0.000 0.000 0.320 81 F C -0.342 175.539 175.800 0.135 0.000 1.091 81 F CA -1.097 57.011 58.000 0.179 0.000 0.962 81 F CB 1.875 41.027 39.000 0.253 0.000 1.363 81 F HN 0.658 nan 8.300 nan 0.000 0.482 82 A N 1.066 123.944 122.820 0.096 0.000 2.475 82 A HA 0.780 5.099 4.320 -0.000 0.000 0.301 82 A C -1.411 176.156 177.584 -0.029 0.000 1.059 82 A CA -0.750 51.233 52.037 -0.090 0.000 0.710 82 A CB 1.607 20.561 19.000 -0.078 0.000 1.288 82 A HN 0.788 nan 8.150 nan 0.000 0.408 83 S N 2.540 118.216 115.700 -0.040 0.000 2.561 83 S HA 0.750 5.220 4.470 -0.000 0.000 0.303 83 S C -2.946 171.702 174.600 0.080 0.000 1.110 83 S CA -1.034 57.170 58.200 0.007 0.000 1.034 83 S CB 2.004 65.210 63.200 0.010 0.000 1.010 83 S HN 0.599 nan 8.310 nan 0.000 0.482 84 P HA 0.239 nan 4.420 nan 0.000 0.288 84 P C 0.167 177.549 177.300 0.138 0.000 1.267 84 P CA -0.577 62.622 63.100 0.164 0.000 0.815 84 P CB 0.978 32.795 31.700 0.195 0.000 0.989 85 W N 1.536 122.843 121.300 0.013 0.000 2.678 85 W HA 0.076 4.736 4.660 -0.000 0.000 0.282 85 W C 0.235 176.822 176.519 0.114 0.000 1.137 85 W CA 0.522 57.819 57.345 -0.079 0.000 1.515 85 W CB 0.166 29.579 29.460 -0.078 0.000 1.101 85 W HN 0.321 nan 8.180 nan 0.000 0.564 86 N N -0.165 118.793 118.700 0.429 0.000 2.240 86 N HA 0.311 5.051 4.740 -0.000 0.000 0.302 86 N C -2.654 173.032 175.510 0.292 0.000 1.106 86 N CA -1.560 51.687 53.050 0.328 0.000 0.778 86 N CB 1.444 40.118 38.487 0.312 0.000 1.431 86 N HN -0.355 nan 8.380 nan 0.000 0.479 87 P HA 0.213 nan 4.420 nan 0.000 0.271 87 P C -2.480 174.852 177.300 0.054 0.000 1.244 87 P CA -0.728 62.443 63.100 0.119 0.000 0.793 87 P CB -0.285 31.355 31.700 -0.100 0.000 0.984 88 P HA -0.039 nan 4.420 nan 0.000 0.265 88 P C 0.866 178.171 177.300 0.009 0.000 1.193 88 P CA 0.495 63.559 63.100 -0.059 0.000 0.765 88 P CB 0.030 31.648 31.700 -0.136 0.000 0.823 89 S N 2.759 118.481 115.700 0.036 0.000 2.389 89 S HA -0.299 4.170 4.470 -0.000 0.000 0.231 89 S C 1.400 176.022 174.600 0.037 0.000 1.052 89 S CA 1.899 60.127 58.200 0.047 0.000 1.053 89 S CB -1.218 62.014 63.200 0.054 0.000 0.886 89 S HN 0.646 nan 8.310 nan 0.000 0.456 90 D N 1.308 121.726 120.400 0.030 0.000 2.354 90 D HA -0.145 4.495 4.640 -0.000 0.000 0.216 90 D C 1.539 177.862 176.300 0.038 0.000 0.970 90 D CA 0.906 54.925 54.000 0.032 0.000 0.905 90 D CB -0.335 40.483 40.800 0.030 0.000 0.903 90 D HN 0.504 nan 8.370 nan 0.000 0.508 91 M N 0.423 120.047 119.600 0.039 0.000 2.371 91 M HA 0.130 4.610 4.480 -0.000 0.000 0.246 91 M C -0.006 176.304 176.300 0.018 0.000 1.103 91 M CA 0.012 55.341 55.300 0.047 0.000 1.010 91 M CB 1.538 34.180 32.600 0.070 0.000 1.457 91 M HN -0.201 nan 8.290 nan 0.000 0.486 92 V N 1.953 121.876 119.914 0.016 0.000 2.483 92 V HA 0.288 4.408 4.120 -0.000 0.000 0.295 92 V C -0.092 176.016 176.094 0.024 0.000 1.035 92 V CA -0.787 61.519 62.300 0.010 0.000 0.896 92 V CB 1.512 33.357 31.823 0.037 0.000 0.986 92 V HN 0.318 nan 8.190 nan 0.000 0.447 93 E N 2.004 122.217 120.200 0.020 0.000 2.299 93 E HA 0.669 5.019 4.350 -0.000 0.000 0.265 93 E C -0.552 176.113 176.600 0.107 0.000 0.911 93 E CA -0.810 55.613 56.400 0.039 0.000 0.789 93 E CB 2.085 31.785 29.700 -0.000 0.000 1.246 93 E HN 0.630 nan 8.360 nan 0.000 0.427 94 T N -0.566 114.055 114.554 0.111 0.000 2.874 94 T HA 0.621 4.970 4.350 -0.000 0.000 0.281 94 T C -0.137 174.704 174.700 0.235 0.000 0.994 94 T CA -0.605 61.588 62.100 0.154 0.000 1.015 94 T CB 0.268 69.167 68.868 0.052 0.000 1.028 94 T HN 0.584 nan 8.240 nan 0.000 0.523 95 F N -1.029 118.880 119.950 -0.069 0.000 2.741 95 F HA 0.581 5.108 4.527 -0.000 0.000 0.311 95 F C -1.182 174.554 175.800 -0.108 0.000 1.149 95 F CA -1.515 56.428 58.000 -0.094 0.000 0.930 95 F CB 1.136 40.068 39.000 -0.113 0.000 1.312 95 F HN 0.604 nan 8.300 nan 0.000 0.450 96 N N 2.055 120.620 118.700 -0.225 0.000 2.439 96 N HA 0.215 4.955 4.740 -0.000 0.000 0.243 96 N C -1.104 174.114 175.510 -0.487 0.000 1.088 96 N CA -0.338 52.504 53.050 -0.346 0.000 0.940 96 N CB 0.639 39.033 38.487 -0.155 0.000 1.180 96 N HN 0.779 nan 8.380 nan 0.000 0.505 97 R N 3.563 123.573 120.500 -0.817 0.000 2.233 97 R HA 0.180 4.520 4.340 -0.000 0.000 0.334 97 R C -0.387 175.652 176.300 -0.435 0.000 1.037 97 R CA -0.373 55.314 56.100 -0.688 0.000 0.920 97 R CB -0.158 29.494 30.300 -1.081 0.000 1.137 97 R HN 0.632 nan 8.270 nan 0.000 0.492 98 N N 3.319 121.862 118.700 -0.262 0.000 2.708 98 N HA -0.238 4.502 4.740 -0.000 0.000 0.251 98 N C 0.637 176.037 175.510 -0.183 0.000 1.017 98 N CA 1.606 54.543 53.050 -0.190 0.000 0.742 98 N CB -1.021 37.358 38.487 -0.181 0.000 0.943 98 N HN 1.056 nan 8.380 nan 0.000 0.539 99 G N -1.088 107.600 108.800 -0.187 0.000 2.234 99 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.235 99 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.235 99 G C -0.360 174.429 174.900 -0.185 0.000 0.997 99 G CA 0.275 45.281 45.100 -0.157 0.000 0.623 99 G HN 0.631 nan 8.290 nan 0.000 0.514 100 D N 1.371 121.616 120.400 -0.259 0.000 2.316 100 D HA 0.525 5.165 4.640 -0.000 0.000 0.245 100 D C 1.742 177.842 176.300 -0.332 0.000 1.171 100 D CA 0.600 54.437 54.000 -0.273 0.000 0.856 100 D CB 1.071 41.682 40.800 -0.316 0.000 1.090 100 D HN 0.300 nan 8.370 nan 0.000 0.476 101 T N -0.574 113.840 114.554 -0.234 0.000 3.044 101 T HA -0.036 4.314 4.350 -0.000 0.000 0.250 101 T C 1.530 176.123 174.700 -0.179 0.000 1.081 101 T CA 0.445 62.416 62.100 -0.217 0.000 1.040 101 T CB -0.184 68.603 68.868 -0.135 0.000 0.962 101 T HN 0.254 nan 8.240 nan 0.000 0.506 102 S N 1.114 116.722 115.700 -0.153 0.000 2.603 102 S HA 0.484 4.954 4.470 -0.000 0.000 0.220 102 S C 1.042 175.597 174.600 -0.075 0.000 0.967 102 S CA -0.237 57.911 58.200 -0.086 0.000 0.920 102 S CB -0.613 62.555 63.200 -0.052 0.000 0.773 102 S HN 0.727 nan 8.310 nan 0.000 0.529 103 A N 1.944 124.630 122.820 -0.222 0.000 2.492 103 A HA 0.355 4.675 4.320 -0.000 0.000 0.254 103 A C 0.270 177.920 177.584 0.110 0.000 1.091 103 A CA -0.220 51.692 52.037 -0.210 0.000 0.768 103 A CB 0.099 18.560 19.000 -0.898 0.000 1.028 103 A HN 0.526 nan 8.150 nan 0.000 0.498 104 K N 1.841 122.460 120.400 0.365 0.000 2.130 104 K HA 0.520 4.840 4.320 -0.000 0.000 0.268 104 K C 0.197 177.051 176.600 0.423 0.000 0.983 104 K CA -0.457 56.042 56.287 0.354 0.000 0.893 104 K CB 1.472 34.106 32.500 0.224 0.000 1.066 104 K HN 0.923 nan 8.250 nan 0.000 0.450 105 R N 1.490 122.096 120.500 0.176 0.000 2.817 105 R HA 0.401 4.741 4.340 -0.000 0.000 0.268 105 R C -1.396 174.778 176.300 -0.210 0.000 1.027 105 R CA -1.023 54.998 56.100 -0.131 0.000 0.928 105 R CB 0.547 30.593 30.300 -0.424 0.000 1.228 105 R HN 0.375 nan 8.270 nan 0.000 0.469 106 L N 1.629 122.598 121.223 -0.424 0.000 2.380 106 L HA 0.279 4.619 4.340 -0.000 0.000 0.273 106 L C -0.353 176.494 176.870 -0.038 0.000 1.138 106 L CA 0.249 54.908 54.840 -0.301 0.000 0.832 106 L CB 0.630 42.322 42.059 -0.611 0.000 1.124 106 L HN 0.552 nan 8.230 nan 0.000 0.454 107 K N 4.612 125.036 120.400 0.039 0.000 2.451 107 K HA -0.021 4.299 4.320 -0.000 0.000 0.280 107 K C 0.362 177.095 176.600 0.222 0.000 1.020 107 K CA -0.065 56.270 56.287 0.080 0.000 1.008 107 K CB 0.315 32.843 32.500 0.047 0.000 0.917 107 K HN 0.491 nan 8.250 nan 0.000 0.478 108 Y N 1.764 121.988 120.300 -0.126 0.000 2.348 108 Y HA -0.238 4.312 4.550 -0.000 0.000 0.285 108 Y C 1.743 177.461 175.900 -0.304 0.000 1.173 108 Y CA 1.299 59.194 58.100 -0.341 0.000 1.263 108 Y CB -0.466 37.828 38.460 -0.277 0.000 0.974 108 Y HN 0.656 nan 8.280 nan 0.000 0.547 109 N N -1.059 117.673 118.700 0.053 0.000 2.235 109 N HA -0.023 4.717 4.740 -0.000 0.000 0.209 109 N C 0.673 176.251 175.510 0.112 0.000 1.122 109 N CA 0.225 53.300 53.050 0.042 0.000 0.845 109 N CB 0.208 38.717 38.487 0.036 0.000 1.004 109 N HN 0.147 nan 8.380 nan 0.000 0.499 110 K N -0.241 120.283 120.400 0.206 0.000 2.374 110 K HA 0.130 4.450 4.320 -0.000 0.000 0.202 110 K C 0.444 177.315 176.600 0.452 0.000 1.040 110 K CA -0.398 56.053 56.287 0.275 0.000 1.085 110 K CB 0.050 32.679 32.500 0.216 0.000 0.873 110 K HN 0.022 nan 8.250 nan 0.000 0.539 111 Y N 1.882 122.316 120.300 0.222 0.000 2.053 111 Y HA -0.248 4.302 4.550 -0.000 0.000 0.277 111 Y C 2.509 178.594 175.900 0.308 0.000 1.159 111 Y CA 1.267 59.579 58.100 0.353 0.000 1.125 111 Y CB -1.035 37.571 38.460 0.243 0.000 0.969 111 Y HN 0.082 nan 8.280 nan 0.000 0.492 112 A N -0.083 122.932 122.820 0.326 0.000 1.917 112 A HA -0.202 4.118 4.320 -0.000 0.000 0.219 112 A C 2.482 180.202 177.584 0.226 0.000 1.182 112 A CA 2.390 54.542 52.037 0.191 0.000 0.633 112 A CB -1.241 17.833 19.000 0.123 0.000 0.819 112 A HN 0.432 nan 8.150 nan 0.000 0.448 113 A N -2.175 120.807 122.820 0.270 0.000 1.968 113 A HA 0.026 4.346 4.320 -0.000 0.000 0.217 113 A C 2.090 179.882 177.584 0.347 0.000 1.169 113 A CA 1.480 53.671 52.037 0.256 0.000 0.638 113 A CB -0.602 18.530 19.000 0.220 0.000 0.812 113 A HN 0.714 nan 8.150 nan 0.000 0.446 114 Y N 0.589 121.067 120.300 0.296 0.000 2.286 114 Y HA 0.090 4.640 4.550 -0.000 0.000 0.293 114 Y C 2.551 178.692 175.900 0.402 0.000 1.124 114 Y CA 0.703 59.018 58.100 0.357 0.000 1.178 114 Y CB -0.604 38.071 38.460 0.358 0.000 1.010 114 Y HN 0.288 nan 8.280 nan 0.000 0.536 115 A N 0.169 123.173 122.820 0.306 0.000 1.917 115 A HA -0.310 4.010 4.320 -0.000 0.000 0.219 115 A C 2.159 179.791 177.584 0.081 0.000 1.182 115 A CA 2.173 54.303 52.037 0.155 0.000 0.633 115 A CB -0.909 18.138 19.000 0.079 0.000 0.819 115 A HN 0.548 nan 8.150 nan 0.000 0.448 116 Q N -0.720 119.164 119.800 0.141 0.000 2.119 116 Q HA -0.191 4.149 4.340 -0.000 0.000 0.201 116 Q C 1.923 178.037 176.000 0.191 0.000 0.972 116 Q CA 2.116 58.005 55.803 0.144 0.000 0.847 116 Q CB -0.600 28.232 28.738 0.158 0.000 0.903 116 Q HN 0.869 nan 8.270 nan 0.000 0.433 117 H N -0.256 118.896 119.070 0.138 0.000 2.319 117 H HA -0.134 4.422 4.556 -0.000 0.000 0.299 117 H C 1.773 177.203 175.328 0.169 0.000 1.092 117 H CA 1.799 57.974 56.048 0.211 0.000 1.302 117 H CB -0.033 29.871 29.762 0.238 0.000 1.373 117 H HN 0.326 nan 8.280 nan 0.000 0.497 118 L N 0.546 121.657 121.223 -0.186 0.000 2.046 118 L HA -0.194 4.146 4.340 -0.000 0.000 0.208 118 L C 2.664 179.465 176.870 -0.115 0.000 1.077 118 L CA 0.959 55.634 54.840 -0.275 0.000 0.747 118 L CB -0.578 41.308 42.059 -0.288 0.000 0.896 118 L HN 0.320 nan 8.230 nan 0.000 0.432 119 N N 0.179 118.860 118.700 -0.031 0.000 2.104 119 N HA -0.195 4.545 4.740 -0.000 0.000 0.190 119 N C 1.458 176.991 175.510 0.038 0.000 1.024 119 N CA 1.414 54.469 53.050 0.008 0.000 0.853 119 N CB -0.237 38.270 38.487 0.033 0.000 1.008 119 N HN 0.299 nan 8.380 nan 0.000 0.424 120 D N -0.133 120.338 120.400 0.118 0.000 2.149 120 D HA -0.169 4.471 4.640 -0.000 0.000 0.198 120 D C 1.724 178.091 176.300 0.112 0.000 0.990 120 D CA 0.616 54.765 54.000 0.249 0.000 0.839 120 D CB -0.422 40.665 40.800 0.478 0.000 0.948 120 D HN 0.258 nan 8.370 nan 0.000 0.460 121 F N 1.345 121.009 119.950 -0.475 0.000 2.146 121 F HA -0.189 4.338 4.527 -0.000 0.000 0.298 121 F C 2.234 177.778 175.800 -0.427 0.000 1.096 121 F CA 0.864 58.228 58.000 -1.060 0.000 1.275 121 F CB -0.233 37.989 39.000 -1.297 0.000 1.008 121 F HN -0.232 nan 8.300 nan 0.000 0.480 122 V N -0.013 119.802 119.914 -0.165 0.000 2.255 122 V HA -0.370 3.750 4.120 -0.000 0.000 0.247 122 V C 2.347 178.346 176.094 -0.157 0.000 1.051 122 V CA 2.531 64.746 62.300 -0.141 0.000 1.018 122 V CB -1.305 30.488 31.823 -0.049 0.000 0.641 122 V HN 0.418 nan 8.190 nan 0.000 0.445 123 T N 0.095 114.605 114.554 -0.074 0.000 2.665 123 T HA -0.257 4.093 4.350 -0.000 0.000 0.268 123 T C 1.654 176.332 174.700 -0.036 0.000 1.035 123 T CA 2.259 64.342 62.100 -0.028 0.000 1.151 123 T CB -0.477 68.418 68.868 0.045 0.000 0.862 123 T HN 0.476 nan 8.240 nan 0.000 0.438 124 F N 1.586 121.438 119.950 -0.163 0.000 2.069 124 F HA -0.154 4.373 4.527 -0.000 0.000 0.298 124 F C 2.214 177.859 175.800 -0.259 0.000 1.113 124 F CA 1.334 59.254 58.000 -0.135 0.000 1.214 124 F CB -0.299 38.688 39.000 -0.022 0.000 0.978 124 F HN -0.021 nan 8.300 nan 0.000 0.474 125 M N 0.531 119.931 119.600 -0.332 0.000 2.149 125 M HA -0.214 4.266 4.480 -0.000 0.000 0.261 125 M C 2.213 178.336 176.300 -0.295 0.000 1.064 125 M CA 1.598 56.663 55.300 -0.392 0.000 1.102 125 M CB -1.356 30.949 32.600 -0.491 0.000 1.369 125 M HN 0.222 nan 8.290 nan 0.000 0.408 126 K N 0.456 120.718 120.400 -0.229 0.000 2.032 126 K HA -0.161 4.159 4.320 -0.000 0.000 0.209 126 K C 1.432 177.925 176.600 -0.178 0.000 1.048 126 K CA 1.373 57.562 56.287 -0.162 0.000 0.927 126 K CB -0.031 32.401 32.500 -0.114 0.000 0.712 126 K HN 0.271 nan 8.250 nan 0.000 0.441 127 N N 1.301 119.870 118.700 -0.219 0.000 2.635 127 N HA -0.112 4.628 4.740 -0.000 0.000 0.191 127 N C 0.139 175.491 175.510 -0.263 0.000 1.155 127 N CA 0.767 53.684 53.050 -0.221 0.000 0.927 127 N CB -0.108 38.242 38.487 -0.229 0.000 0.976 127 N HN 0.339 nan 8.380 nan 0.000 0.448 128 N N -0.499 118.023 118.700 -0.296 0.000 2.238 128 N HA 0.103 4.843 4.740 -0.000 0.000 0.235 128 N C 0.347 175.762 175.510 -0.159 0.000 1.209 128 N CA 0.181 53.083 53.050 -0.248 0.000 0.879 128 N CB 1.303 39.593 38.487 -0.328 0.000 1.136 128 N HN 0.114 nan 8.380 nan 0.000 0.517 129 G N 1.063 109.779 108.800 -0.140 0.000 2.198 129 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.257 129 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.257 129 G C -0.342 174.504 174.900 -0.090 0.000 1.042 129 G CA -0.042 44.999 45.100 -0.098 0.000 0.791 129 G HN 0.166 nan 8.290 nan 0.000 0.502 130 V N 0.972 120.821 119.914 -0.108 0.000 2.380 130 V HA 0.337 4.457 4.120 -0.000 0.000 0.286 130 V C -0.359 175.689 176.094 -0.077 0.000 1.015 130 V CA -1.434 60.814 62.300 -0.086 0.000 0.834 130 V CB 1.562 33.326 31.823 -0.098 0.000 1.009 130 V HN 0.336 nan 8.190 nan 0.000 0.428 131 N N 4.653 123.331 118.700 -0.038 0.000 2.555 131 N HA 0.197 4.937 4.740 -0.000 0.000 0.244 131 N C -0.274 175.251 175.510 0.024 0.000 1.114 131 N CA -0.510 52.527 53.050 -0.022 0.000 0.963 131 N CB 1.132 39.612 38.487 -0.011 0.000 1.276 131 N HN 0.436 nan 8.380 nan 0.000 0.510 132 L N 2.177 123.406 121.223 0.011 0.000 2.640 132 L HA -0.157 4.183 4.340 -0.000 0.000 0.280 132 L C 1.386 178.333 176.870 0.128 0.000 1.229 132 L CA 0.612 55.501 54.840 0.083 0.000 0.919 132 L CB -0.165 41.928 42.059 0.057 0.000 1.168 132 L HN 0.469 nan 8.230 nan 0.000 0.496 133 Y N 4.106 124.461 120.300 0.091 0.000 2.314 133 Y HA 0.238 4.788 4.550 -0.000 0.000 0.293 133 Y C 0.928 176.850 175.900 0.036 0.000 1.129 133 Y CA 1.009 59.160 58.100 0.086 0.000 1.201 133 Y CB 0.368 38.929 38.460 0.169 0.000 0.999 133 Y HN 0.688 nan 8.280 nan 0.000 0.541 134 A N -0.421 122.540 122.820 0.235 0.000 2.597 134 A HA 0.540 4.860 4.320 -0.000 0.000 0.292 134 A C -1.998 175.680 177.584 0.156 0.000 1.057 134 A CA -0.561 51.531 52.037 0.093 0.000 0.674 134 A CB 0.459 19.438 19.000 -0.034 0.000 1.278 134 A HN 0.150 nan 8.150 nan 0.000 0.416 135 I N 0.417 121.021 120.570 0.056 0.000 2.730 135 I HA 0.649 4.818 4.170 -0.000 0.000 0.298 135 I C 0.154 176.271 176.117 -0.001 0.000 1.089 135 I CA -0.332 60.998 61.300 0.051 0.000 1.041 135 I CB 2.191 40.191 38.000 -0.001 0.000 1.235 135 I HN 0.754 nan 8.210 nan 0.000 0.423 136 S N 3.319 119.015 115.700 -0.006 0.000 2.687 136 S HA 0.411 4.881 4.470 -0.000 0.000 0.283 136 S C 0.729 175.241 174.600 -0.147 0.000 1.170 136 S CA -0.594 57.564 58.200 -0.070 0.000 1.008 136 S CB 1.796 64.968 63.200 -0.047 0.000 1.026 136 S HN 0.463 nan 8.310 nan 0.000 0.541 137 V N 1.384 121.153 119.914 -0.241 0.000 2.535 137 V HA 0.212 4.332 4.120 -0.000 0.000 0.246 137 V C 0.391 176.225 176.094 -0.434 0.000 1.045 137 V CA 1.128 63.188 62.300 -0.400 0.000 1.058 137 V CB -0.432 31.030 31.823 -0.602 0.000 0.689 137 V HN 0.835 nan 8.190 nan 0.000 0.461 138 Q N -0.231 119.304 119.800 -0.442 0.000 2.507 138 Q HA 0.234 4.574 4.340 -0.000 0.000 0.248 138 Q C -0.994 174.743 176.000 -0.439 0.000 0.941 138 Q CA -0.310 55.242 55.803 -0.419 0.000 1.003 138 Q CB 0.712 29.012 28.738 -0.730 0.000 1.517 138 Q HN 0.347 nan 8.270 nan 0.000 0.443 139 N N 2.896 121.242 118.700 -0.589 0.000 2.452 139 N HA 0.140 4.879 4.740 -0.000 0.000 0.266 139 N C -0.859 174.325 175.510 -0.542 0.000 1.175 139 N CA 0.439 52.996 53.050 -0.821 0.000 0.945 139 N CB 0.444 37.829 38.487 -1.836 0.000 1.063 139 N HN 0.655 nan 8.380 nan 0.000 0.472 140 E N 1.660 121.672 120.200 -0.313 0.000 2.210 140 E HA -0.179 4.171 4.350 -0.000 0.000 0.201 140 E C -1.738 175.002 176.600 0.233 0.000 1.339 140 E CA 0.160 56.588 56.400 0.045 0.000 0.699 140 E CB -0.652 29.247 29.700 0.330 0.000 1.126 140 E HN 0.702 nan 8.360 nan 0.000 0.355 141 P HA -0.158 nan 4.420 nan 0.000 0.230 141 P C 0.587 178.023 177.300 0.227 0.000 1.158 141 P CA 1.365 64.579 63.100 0.190 0.000 0.769 141 P CB 0.143 31.884 31.700 0.069 0.000 0.807 142 D N -2.533 118.014 120.400 0.245 0.000 2.388 142 D HA -0.034 4.606 4.640 -0.000 0.000 0.221 142 D C -0.223 176.279 176.300 0.337 0.000 1.133 142 D CA -0.714 53.527 54.000 0.401 0.000 0.831 142 D CB -0.826 40.229 40.800 0.426 0.000 0.962 142 D HN 0.154 nan 8.370 nan 0.000 0.502 143 Y N 0.347 120.437 120.300 -0.349 0.000 2.911 143 Y HA 0.456 5.006 4.550 -0.000 0.000 0.257 143 Y C -0.220 175.032 175.900 -1.079 0.000 0.920 143 Y CA -0.714 57.016 58.100 -0.617 0.000 1.134 143 Y CB 0.609 38.666 38.460 -0.671 0.000 1.200 143 Y HN 0.048 nan 8.280 nan 0.000 0.625 144 A N -0.082 121.359 122.820 -2.299 0.000 2.577 144 A HA 0.236 4.556 4.320 -0.000 0.000 0.280 144 A C 0.814 177.234 177.584 -1.938 0.000 1.331 144 A CA -0.089 50.486 52.037 -2.437 0.000 0.935 144 A CB -0.778 17.148 19.000 -1.791 0.000 1.082 144 A HN 0.784 nan 8.150 nan 0.000 0.525 145 H N 0.423 118.692 119.070 -1.335 0.000 2.394 145 H HA -0.159 4.397 4.556 -0.000 0.000 0.297 145 H C 1.200 176.264 175.328 -0.441 0.000 1.113 145 H CA 2.105 57.866 56.048 -0.478 0.000 1.277 145 H CB 0.168 29.648 29.762 -0.469 0.000 1.370 145 H HN 0.623 nan 8.280 nan 0.000 0.506 146 E N -1.091 118.765 120.200 -0.572 0.000 2.548 146 E HA 0.108 4.458 4.350 -0.000 0.000 0.206 146 E C -0.293 176.375 176.600 0.112 0.000 1.005 146 E CA -0.182 56.108 56.400 -0.182 0.000 0.951 146 E CB 0.560 30.223 29.700 -0.062 0.000 1.035 146 E HN 0.558 nan 8.360 nan 0.000 0.470 147 W N -1.191 120.114 121.300 0.008 0.000 4.385 147 W HA 0.384 5.044 4.660 -0.000 0.000 0.430 147 W C -0.615 175.906 176.519 0.004 0.000 3.085 147 W CA -0.510 56.883 57.345 0.080 0.000 1.153 147 W CB 0.093 29.684 29.460 0.219 0.000 2.057 147 W HN -0.462 nan 8.180 nan 0.000 0.480 148 T N 1.306 116.115 114.554 0.425 0.000 2.772 148 T HA 0.287 4.637 4.350 -0.000 0.000 0.288 148 T C -1.348 173.510 174.700 0.264 0.000 0.994 148 T CA -0.167 62.096 62.100 0.271 0.000 0.951 148 T CB 0.215 69.238 68.868 0.258 0.000 0.933 148 T HN 0.217 nan 8.240 nan 0.000 0.447 149 W N 2.432 123.843 121.300 0.185 0.000 2.202 149 W HA 0.529 5.189 4.660 -0.000 0.000 0.332 149 W C -0.724 175.902 176.519 0.177 0.000 1.263 149 W CA -0.295 57.179 57.345 0.216 0.000 1.223 149 W CB 0.677 30.260 29.460 0.204 0.000 1.128 149 W HN 0.588 nan 8.180 nan 0.000 0.573 150 W N 1.740 123.223 121.300 0.306 0.000 2.957 150 W HA 0.405 5.065 4.660 -0.000 0.000 0.336 150 W C 0.089 176.735 176.519 0.212 0.000 1.087 150 W CA -1.320 56.135 57.345 0.183 0.000 1.235 150 W CB 0.750 30.249 29.460 0.066 0.000 1.399 150 W HN 0.233 nan 8.180 nan 0.000 0.480 151 T N -0.384 114.394 114.554 0.373 0.000 2.788 151 T HA 0.236 4.586 4.350 -0.000 0.000 0.287 151 T C -1.738 173.119 174.700 0.263 0.000 1.007 151 T CA -1.168 61.101 62.100 0.281 0.000 1.005 151 T CB 1.252 70.238 68.868 0.197 0.000 1.012 151 T HN 0.104 nan 8.240 nan 0.000 0.530 152 P HA -0.125 nan 4.420 nan 0.000 0.216 152 P C 1.879 179.275 177.300 0.159 0.000 1.153 152 P CA 1.087 64.282 63.100 0.160 0.000 0.858 152 P CB 0.021 31.797 31.700 0.127 0.000 0.789 153 Q N -0.394 119.497 119.800 0.150 0.000 2.167 153 Q HA -0.144 4.196 4.340 -0.000 0.000 0.202 153 Q C 2.014 178.113 176.000 0.165 0.000 0.970 153 Q CA 1.352 57.233 55.803 0.131 0.000 0.855 153 Q CB -0.452 28.346 28.738 0.099 0.000 0.911 153 Q HN 0.493 nan 8.270 nan 0.000 0.438 154 E N 0.070 120.404 120.200 0.223 0.000 2.107 154 E HA -0.078 4.272 4.350 -0.000 0.000 0.191 154 E C 2.009 178.902 176.600 0.487 0.000 0.982 154 E CA 0.326 56.917 56.400 0.318 0.000 0.809 154 E CB 0.130 30.017 29.700 0.311 0.000 0.756 154 E HN 0.209 nan 8.360 nan 0.000 0.459 155 I N 0.981 121.789 120.570 0.396 0.000 2.179 155 I HA -0.225 3.945 4.170 -0.000 0.000 0.242 155 I C 2.491 178.740 176.117 0.219 0.000 1.088 155 I CA 0.838 62.275 61.300 0.228 0.000 1.357 155 I CB -0.673 37.363 38.000 0.061 0.000 1.051 155 I HN 0.210 nan 8.210 nan 0.000 0.409 156 L N 1.280 122.613 121.223 0.184 0.000 1.990 156 L HA -0.249 4.091 4.340 -0.000 0.000 0.213 156 L C 2.802 179.783 176.870 0.184 0.000 1.072 156 L CA 1.983 56.913 54.840 0.150 0.000 0.755 156 L CB -0.820 41.308 42.059 0.114 0.000 0.889 156 L HN 0.148 nan 8.230 nan 0.000 0.432 157 R N -1.452 119.182 120.500 0.224 0.000 2.083 157 R HA -0.261 4.079 4.340 -0.000 0.000 0.237 157 R C 2.449 178.935 176.300 0.310 0.000 1.137 157 R CA 2.195 58.429 56.100 0.223 0.000 0.951 157 R CB -0.701 29.714 30.300 0.191 0.000 0.851 157 R HN 0.466 nan 8.270 nan 0.000 0.434 158 F N 0.579 120.700 119.950 0.286 0.000 2.171 158 F HA -0.209 4.318 4.527 0.000 0.000 0.300 158 F C 2.119 177.981 175.800 0.104 0.000 1.090 158 F CA 1.247 59.374 58.000 0.212 0.000 1.293 158 F CB 0.068 39.136 39.000 0.113 0.000 1.013 158 F HN 0.037 nan 8.300 nan 0.000 0.486 159 M N -0.112 119.670 119.600 0.303 0.000 2.200 159 M HA -0.094 4.386 4.480 -0.000 0.000 0.265 159 M C 2.192 178.529 176.300 0.061 0.000 1.066 159 M CA 1.444 56.845 55.300 0.167 0.000 1.127 159 M CB -1.259 31.417 32.600 0.127 0.000 1.379 159 M HN 0.114 nan 8.290 nan 0.000 0.420 160 R N 0.015 120.553 120.500 0.065 0.000 2.081 160 R HA -0.132 4.208 4.340 -0.000 0.000 0.235 160 R C 1.765 178.059 176.300 -0.010 0.000 1.131 160 R CA 1.401 57.518 56.100 0.027 0.000 0.960 160 R CB -0.020 30.303 30.300 0.039 0.000 0.856 160 R HN 0.511 nan 8.270 nan 0.000 0.436 161 E N -1.661 118.521 120.200 -0.029 0.000 2.434 161 E HA 0.068 4.418 4.350 -0.000 0.000 0.207 161 E C 0.676 177.189 176.600 -0.145 0.000 0.929 161 E CA 0.322 56.688 56.400 -0.057 0.000 1.001 161 E CB 0.577 30.270 29.700 -0.012 0.000 1.016 161 E HN 0.332 nan 8.360 nan 0.000 0.502 162 N N -0.134 118.374 118.700 -0.321 0.000 2.325 162 N HA 0.122 4.862 4.740 -0.000 0.000 0.220 162 N C 1.443 176.688 175.510 -0.441 0.000 1.176 162 N CA 0.536 53.280 53.050 -0.511 0.000 0.861 162 N CB 0.508 38.401 38.487 -0.990 0.000 1.230 162 N HN -0.011 nan 8.380 nan 0.000 0.479 163 A N 0.833 123.450 122.820 -0.339 0.000 1.972 163 A HA 0.018 4.338 4.320 -0.000 0.000 0.219 163 A C 2.218 179.773 177.584 -0.050 0.000 1.169 163 A CA 1.790 53.794 52.037 -0.055 0.000 0.635 163 A CB -1.225 17.820 19.000 0.075 0.000 0.810 163 A HN 0.341 nan 8.150 nan 0.000 0.446 164 G N -0.132 108.626 108.800 -0.069 0.000 2.470 164 G HA2 -0.129 3.830 3.960 -0.000 0.000 0.220 164 G HA3 -0.129 3.830 3.960 -0.000 0.000 0.220 164 G C 1.693 176.565 174.900 -0.046 0.000 1.121 164 G CA 1.476 46.547 45.100 -0.049 0.000 0.766 164 G HN 0.868 nan 8.290 nan 0.000 0.553 165 S N -0.423 115.242 115.700 -0.058 0.000 2.558 165 S HA 0.279 4.748 4.470 -0.000 0.000 0.217 165 S C 0.851 175.437 174.600 -0.024 0.000 0.975 165 S CA -0.471 57.706 58.200 -0.038 0.000 0.912 165 S CB -0.061 63.115 63.200 -0.039 0.000 0.776 165 S HN 0.220 nan 8.310 nan 0.000 0.526 166 I N 3.376 123.932 120.570 -0.024 0.000 2.396 166 I HA 0.159 4.329 4.170 -0.000 0.000 0.289 166 I C 0.832 176.934 176.117 -0.025 0.000 1.056 166 I CA -0.415 60.877 61.300 -0.014 0.000 1.365 166 I CB 0.529 38.529 38.000 0.001 0.000 1.407 166 I HN 0.125 nan 8.210 nan 0.000 0.509 167 N N 5.799 124.484 118.700 -0.025 0.000 2.542 167 N HA 0.211 4.951 4.740 -0.000 0.000 0.234 167 N C -0.460 175.021 175.510 -0.048 0.000 1.257 167 N CA 0.009 53.039 53.050 -0.033 0.000 0.883 167 N CB 0.080 38.551 38.487 -0.026 0.000 1.197 167 N HN 0.739 nan 8.380 nan 0.000 0.488 168 A N -0.453 122.334 122.820 -0.055 0.000 2.588 168 A HA 0.559 4.879 4.320 -0.000 0.000 0.290 168 A C -0.628 176.898 177.584 -0.095 0.000 1.136 168 A CA -0.865 51.126 52.037 -0.076 0.000 0.681 168 A CB 0.980 19.948 19.000 -0.054 0.000 1.282 168 A HN 0.300 nan 8.150 nan 0.000 0.421 169 R N -0.109 120.306 120.500 -0.140 0.000 2.537 169 R HA 0.396 4.735 4.340 -0.000 0.000 0.280 169 R C -0.958 175.263 176.300 -0.133 0.000 1.058 169 R CA 0.084 56.083 56.100 -0.167 0.000 1.057 169 R CB 0.534 30.679 30.300 -0.259 0.000 0.973 169 R HN 0.392 nan 8.270 nan 0.000 0.438 170 V N 5.894 125.733 119.914 -0.126 0.000 2.417 170 V HA 0.328 4.448 4.120 -0.000 0.000 0.291 170 V C 0.204 176.209 176.094 -0.150 0.000 1.024 170 V CA -0.604 61.636 62.300 -0.100 0.000 0.861 170 V CB 1.597 33.393 31.823 -0.044 0.000 0.985 170 V HN 0.580 nan 8.190 nan 0.000 0.436 171 I N 4.282 124.756 120.570 -0.160 0.000 2.353 171 I HA 0.783 4.952 4.170 -0.000 0.000 0.293 171 I C 0.327 176.353 176.117 -0.151 0.000 0.992 171 I CA 0.026 61.208 61.300 -0.195 0.000 1.268 171 I CB 1.569 39.449 38.000 -0.201 0.000 1.387 171 I HN 0.744 nan 8.210 nan 0.000 0.478 172 A N 7.597 130.334 122.820 -0.139 0.000 2.594 172 A HA 0.766 5.086 4.320 -0.000 0.000 0.295 172 A C -2.563 174.968 177.584 -0.088 0.000 1.071 172 A CA -0.957 50.999 52.037 -0.135 0.000 0.685 172 A CB 1.727 20.660 19.000 -0.111 0.000 1.285 172 A HN 0.476 nan 8.150 nan 0.000 0.405 173 P HA 0.198 nan 4.420 nan 0.000 0.275 173 P C -0.241 176.940 177.300 -0.199 0.000 1.310 173 P CA 0.224 63.233 63.100 -0.152 0.000 0.904 173 P CB 0.338 31.987 31.700 -0.085 0.000 1.381 174 E N -0.183 119.898 120.200 -0.198 0.000 2.320 174 E HA -0.155 4.195 4.350 -0.000 0.000 0.234 174 E C -0.088 176.285 176.600 -0.378 0.000 1.183 174 E CA 0.197 56.386 56.400 -0.351 0.000 0.713 174 E CB -1.950 27.511 29.700 -0.399 0.000 1.226 174 E HN 0.273 nan 8.360 nan 0.000 0.382 175 S N -0.296 115.293 115.700 -0.185 0.000 2.558 175 S HA 0.094 4.564 4.470 -0.000 0.000 0.287 175 S C 1.045 175.572 174.600 -0.121 0.000 1.321 175 S CA 0.335 58.498 58.200 -0.061 0.000 1.048 175 S CB 0.363 63.547 63.200 -0.026 0.000 0.844 175 S HN 0.403 nan 8.310 nan 0.000 0.512 176 F N 2.031 121.933 119.950 -0.079 0.000 2.407 176 F HA 0.185 4.711 4.527 -0.000 0.000 0.299 176 F C 1.911 177.731 175.800 0.033 0.000 1.097 176 F CA 1.010 59.007 58.000 -0.005 0.000 1.422 176 F CB -0.122 38.842 39.000 -0.059 0.000 1.067 176 F HN 0.661 nan 8.300 nan 0.000 0.539 177 Q N -1.318 117.986 119.800 -0.827 0.000 2.093 177 Q HA 0.064 4.404 4.340 -0.000 0.000 0.217 177 Q C -0.408 175.421 176.000 -0.285 0.000 0.785 177 Q CA -0.429 54.932 55.803 -0.737 0.000 1.038 177 Q CB 0.170 28.113 28.738 -1.326 0.000 1.190 177 Q HN 0.331 nan 8.270 nan 0.000 0.468 178 Y N 0.034 120.118 120.300 -0.361 0.000 3.689 178 Y HA -0.262 4.288 4.550 -0.000 0.000 0.221 178 Y C -1.299 174.438 175.900 -0.272 0.000 1.247 178 Y CA 0.345 58.281 58.100 -0.274 0.000 1.671 178 Y CB -1.743 36.570 38.460 -0.246 0.000 1.521 178 Y HN 0.230 nan 8.280 nan 0.000 0.632 179 L N 2.192 123.313 121.223 -0.169 0.000 2.565 179 L HA -0.017 4.323 4.340 -0.000 0.000 0.275 179 L C 1.650 178.408 176.870 -0.187 0.000 1.137 179 L CA -0.153 54.584 54.840 -0.171 0.000 0.915 179 L CB 0.408 42.422 42.059 -0.074 0.000 1.232 179 L HN 0.016 nan 8.230 nan 0.000 0.473 180 K N 2.421 122.631 120.400 -0.317 0.000 2.281 180 K HA -0.155 4.165 4.320 -0.000 0.000 0.203 180 K C 1.613 178.165 176.600 -0.080 0.000 1.046 180 K CA 0.916 56.991 56.287 -0.352 0.000 0.938 180 K CB -0.386 31.835 32.500 -0.465 0.000 0.737 180 K HN 0.718 nan 8.250 nan 0.000 0.458 181 N N 1.028 119.707 118.700 -0.036 0.000 2.453 181 N HA -0.157 4.583 4.740 -0.000 0.000 0.183 181 N C 1.537 177.084 175.510 0.063 0.000 1.041 181 N CA 0.745 53.814 53.050 0.031 0.000 0.900 181 N CB -0.293 38.218 38.487 0.041 0.000 0.961 181 N HN 0.119 nan 8.380 nan 0.000 0.443 182 L N 0.709 121.966 121.223 0.057 0.000 2.375 182 L HA 0.147 4.487 4.340 -0.000 0.000 0.215 182 L C 2.106 179.026 176.870 0.083 0.000 1.108 182 L CA 0.973 55.862 54.840 0.081 0.000 0.830 182 L CB -0.223 41.883 42.059 0.079 0.000 0.959 182 L HN 0.384 nan 8.230 nan 0.000 0.457 183 S N -3.489 112.272 115.700 0.102 0.000 2.527 183 S HA 0.042 4.512 4.470 -0.000 0.000 0.227 183 S C 1.518 176.230 174.600 0.187 0.000 1.059 183 S CA 0.060 58.355 58.200 0.159 0.000 0.919 183 S CB -0.282 63.069 63.200 0.251 0.000 0.805 183 S HN 0.229 nan 8.310 nan 0.000 0.500 184 D N 3.624 124.140 120.400 0.194 0.000 2.154 184 D HA -0.061 4.579 4.640 -0.000 0.000 0.190 184 D C -0.752 175.609 176.300 0.102 0.000 1.003 184 D CA 1.686 55.783 54.000 0.162 0.000 0.849 184 D CB -1.754 39.123 40.800 0.129 0.000 0.942 184 D HN 0.347 nan 8.370 nan 0.000 0.446 185 P HA -0.108 nan 4.420 nan 0.000 0.215 185 P C 1.802 179.141 177.300 0.065 0.000 1.157 185 P CA 0.895 64.039 63.100 0.073 0.000 0.874 185 P CB -0.037 31.711 31.700 0.079 0.000 0.790 186 I N -1.246 119.368 120.570 0.073 0.000 2.099 186 I HA -0.253 3.917 4.170 -0.000 0.000 0.239 186 I C 2.370 178.513 176.117 0.044 0.000 1.066 186 I CA 1.510 62.846 61.300 0.060 0.000 1.324 186 I CB -0.900 37.139 38.000 0.065 0.000 1.037 186 I HN -0.134 nan 8.210 nan 0.000 0.401 187 L N 0.544 121.797 121.223 0.049 0.000 2.187 187 L HA -0.208 4.132 4.340 -0.000 0.000 0.213 187 L C 1.571 178.437 176.870 -0.005 0.000 1.100 187 L CA 1.042 55.888 54.840 0.011 0.000 0.765 187 L CB -0.621 41.430 42.059 -0.012 0.000 0.904 187 L HN 0.374 nan 8.230 nan 0.000 0.437 188 N N -0.646 118.063 118.700 0.015 0.000 2.322 188 N HA -0.020 4.720 4.740 -0.000 0.000 0.194 188 N C -0.100 175.415 175.510 0.009 0.000 1.126 188 N CA 0.416 53.471 53.050 0.009 0.000 0.845 188 N CB 0.158 38.658 38.487 0.021 0.000 0.976 188 N HN 0.297 nan 8.380 nan 0.000 0.475 189 D N 0.255 120.662 120.400 0.012 0.000 2.469 189 D HA 0.198 4.838 4.640 -0.000 0.000 0.251 189 D C -2.052 174.249 176.300 0.003 0.000 1.173 189 D CA -1.890 52.117 54.000 0.011 0.000 0.882 189 D CB 2.314 43.128 40.800 0.023 0.000 1.129 189 D HN -0.174 nan 8.370 nan 0.000 0.549 190 P HA -0.213 nan 4.420 nan 0.000 0.216 190 P C 1.361 178.655 177.300 -0.009 0.000 1.157 190 P CA 1.344 64.436 63.100 -0.013 0.000 0.880 190 P CB 0.311 32.003 31.700 -0.014 0.000 0.791 191 Q N -1.064 118.734 119.800 -0.004 0.000 2.084 191 Q HA -0.172 4.168 4.340 -0.000 0.000 0.202 191 Q C 2.056 178.057 176.000 0.002 0.000 0.978 191 Q CA 1.852 57.654 55.803 -0.003 0.000 0.844 191 Q CB -0.567 28.171 28.738 0.000 0.000 0.898 191 Q HN 0.115 nan 8.270 nan 0.000 0.426 192 A N 0.489 123.316 122.820 0.013 0.000 1.873 192 A HA -0.158 4.161 4.320 -0.000 0.000 0.215 192 A C 1.953 179.546 177.584 0.016 0.000 1.186 192 A CA 1.118 53.169 52.037 0.024 0.000 0.616 192 A CB -0.774 18.252 19.000 0.042 0.000 0.823 192 A HN 0.462 nan 8.150 nan 0.000 0.442 193 L N 0.181 121.410 121.223 0.008 0.000 2.013 193 L HA -0.179 4.161 4.340 -0.000 0.000 0.212 193 L C 2.650 179.513 176.870 -0.011 0.000 1.073 193 L CA 2.331 57.170 54.840 -0.001 0.000 0.753 193 L CB -0.966 41.084 42.059 -0.015 0.000 0.890 193 L HN 0.374 nan 8.230 nan 0.000 0.432 194 A N -0.790 122.021 122.820 -0.015 0.000 2.024 194 A HA -0.201 4.119 4.320 -0.000 0.000 0.220 194 A C 1.884 179.454 177.584 -0.023 0.000 1.164 194 A CA 1.893 53.917 52.037 -0.022 0.000 0.643 194 A CB -0.663 18.324 19.000 -0.022 0.000 0.806 194 A HN 0.670 nan 8.150 nan 0.000 0.451 195 N N -1.283 117.408 118.700 -0.015 0.000 2.336 195 N HA 0.121 4.861 4.740 -0.000 0.000 0.189 195 N C 0.238 175.737 175.510 -0.019 0.000 1.113 195 N CA 0.134 53.173 53.050 -0.018 0.000 0.858 195 N CB 0.154 38.635 38.487 -0.010 0.000 0.970 195 N HN 0.555 nan 8.380 nan 0.000 0.471 196 M N 1.008 120.597 119.600 -0.018 0.000 2.209 196 M HA 0.128 4.608 4.480 -0.000 0.000 0.355 196 M C -0.326 175.945 176.300 -0.048 0.000 1.171 196 M CA -0.073 55.209 55.300 -0.029 0.000 1.069 196 M CB 1.072 33.668 32.600 -0.007 0.000 1.622 196 M HN -0.108 nan 8.290 nan 0.000 0.459 197 D N 4.506 124.852 120.400 -0.090 0.000 2.431 197 D HA 0.284 4.924 4.640 -0.000 0.000 0.227 197 D C -0.132 176.075 176.300 -0.155 0.000 1.030 197 D CA 0.858 54.789 54.000 -0.114 0.000 0.897 197 D CB 1.060 41.770 40.800 -0.150 0.000 1.058 197 D HN 0.489 nan 8.370 nan 0.000 0.500 198 I N 1.608 122.042 120.570 -0.226 0.000 2.478 198 I HA 0.207 4.377 4.170 -0.000 0.000 0.287 198 I C -0.699 175.291 176.117 -0.212 0.000 1.042 198 I CA -0.654 60.445 61.300 -0.335 0.000 1.067 198 I CB 3.177 40.716 38.000 -0.769 0.000 1.233 198 I HN -0.212 nan 8.210 nan 0.000 0.431 199 L N 5.883 127.036 121.223 -0.116 0.000 2.313 199 L HA 0.604 4.944 4.340 -0.000 0.000 0.282 199 L C 0.426 177.234 176.870 -0.103 0.000 1.092 199 L CA 0.134 54.926 54.840 -0.079 0.000 0.831 199 L CB 0.489 42.500 42.059 -0.079 0.000 1.159 199 L HN 0.771 nan 8.230 nan 0.000 0.442 200 G N 2.338 111.084 108.800 -0.091 0.000 2.432 200 G HA2 0.599 4.558 3.960 -0.000 0.000 0.331 200 G HA3 0.599 4.558 3.960 -0.000 0.000 0.331 200 G C -1.117 173.725 174.900 -0.098 0.000 1.170 200 G CA -0.270 44.786 45.100 -0.073 0.000 0.943 200 G HN 0.514 nan 8.290 nan 0.000 0.483 201 T N -0.626 113.839 114.554 -0.148 0.000 2.840 201 T HA 0.514 4.864 4.350 -0.000 0.000 0.317 201 T C -1.077 173.521 174.700 -0.169 0.000 1.401 201 T CA -0.623 61.331 62.100 -0.242 0.000 1.028 201 T CB 1.026 69.619 68.868 -0.459 0.000 1.317 201 T HN 0.617 nan 8.240 nan 0.000 0.495 202 H N 1.173 120.039 119.070 -0.339 0.000 2.615 202 H HA 0.615 5.171 4.556 -0.000 0.000 0.346 202 H C -0.040 174.984 175.328 -0.507 0.000 1.200 202 H CA -1.101 54.680 56.048 -0.446 0.000 1.264 202 H CB 1.484 31.081 29.762 -0.275 0.000 1.699 202 H HN 0.244 nan 8.280 nan 0.000 0.567 203 L N 1.689 122.618 121.223 -0.490 0.000 3.288 203 L HA 0.185 4.525 4.340 -0.000 0.000 0.293 203 L C -0.950 175.744 176.870 -0.294 0.000 1.294 203 L CA -0.307 54.303 54.840 -0.384 0.000 1.006 203 L CB 0.057 41.855 42.059 -0.434 0.000 1.407 203 L HN 0.511 nan 8.230 nan 0.000 0.592 204 Y N 1.067 121.264 120.300 -0.171 0.000 2.697 204 Y HA 0.313 4.863 4.550 -0.000 0.000 0.349 204 Y C 1.569 177.415 175.900 -0.091 0.000 1.120 204 Y CA 0.717 58.725 58.100 -0.154 0.000 1.468 204 Y CB 0.232 38.602 38.460 -0.151 0.000 1.182 204 Y HN 0.400 nan 8.280 nan 0.000 0.525 205 G N 2.166 111.036 108.800 0.118 0.000 2.143 205 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.249 205 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.249 205 G C 0.118 175.075 174.900 0.094 0.000 0.981 205 G CA 0.075 45.240 45.100 0.108 0.000 0.665 205 G HN 0.563 nan 8.290 nan 0.000 0.528 206 T N 1.736 116.362 114.554 0.121 0.000 2.761 206 T HA 0.448 4.798 4.350 -0.000 0.000 0.296 206 T C 0.614 175.479 174.700 0.275 0.000 0.934 206 T CA 0.006 62.218 62.100 0.185 0.000 1.091 206 T CB 1.207 70.206 68.868 0.218 0.000 0.896 206 T HN 0.455 nan 8.240 nan 0.000 0.515 207 Q N 1.792 121.686 119.800 0.157 0.000 2.373 207 Q HA 0.152 4.492 4.340 -0.000 0.000 0.255 207 Q C 1.360 177.331 176.000 -0.048 0.000 0.980 207 Q CA -0.509 55.326 55.803 0.054 0.000 0.882 207 Q CB 0.877 29.632 28.738 0.028 0.000 1.249 207 Q HN 0.436 nan 8.270 nan 0.000 0.438 208 V N 1.668 121.376 119.914 -0.343 0.000 2.546 208 V HA -0.294 3.826 4.120 -0.000 0.000 0.254 208 V C 1.762 177.709 176.094 -0.246 0.000 1.076 208 V CA 2.320 64.195 62.300 -0.707 0.000 1.087 208 V CB -0.531 30.942 31.823 -0.584 0.000 0.674 208 V HN 0.825 nan 8.190 nan 0.000 0.470 209 S N -0.447 115.204 115.700 -0.082 0.000 2.447 209 S HA -0.167 4.303 4.470 -0.000 0.000 0.233 209 S C 1.608 176.241 174.600 0.055 0.000 1.006 209 S CA 0.748 58.945 58.200 -0.004 0.000 0.957 209 S CB -0.225 62.973 63.200 -0.002 0.000 0.773 209 S HN 0.594 nan 8.310 nan 0.000 0.507 210 Q N -0.244 119.627 119.800 0.118 0.000 2.319 210 Q HA 0.320 4.660 4.340 -0.000 0.000 0.202 210 Q C 0.771 176.931 176.000 0.267 0.000 0.896 210 Q CA 0.060 55.932 55.803 0.116 0.000 0.942 210 Q CB -0.370 28.413 28.738 0.074 0.000 1.083 210 Q HN 0.482 nan 8.270 nan 0.000 0.510 211 F N 1.338 121.323 119.950 0.060 0.000 2.146 211 F HA 0.039 4.566 4.527 -0.000 0.000 0.298 211 F C -1.018 174.853 175.800 0.119 0.000 1.096 211 F CA -0.493 57.607 58.000 0.167 0.000 1.275 211 F CB -1.710 37.364 39.000 0.123 0.000 1.008 211 F HN 0.003 nan 8.300 nan 0.000 0.480 212 P HA -0.059 nan 4.420 nan 0.000 0.270 212 P C -0.996 176.379 177.300 0.126 0.000 1.223 212 P CA 0.439 63.625 63.100 0.143 0.000 0.785 212 P CB 0.323 32.088 31.700 0.108 0.000 0.923 213 Y N 2.393 122.686 120.300 -0.010 0.000 2.517 213 Y HA 0.285 4.835 4.550 -0.000 0.000 0.346 213 Y C -2.177 173.751 175.900 0.047 0.000 1.113 213 Y CA -3.130 54.949 58.100 -0.036 0.000 1.295 213 Y CB 0.298 38.726 38.460 -0.053 0.000 1.094 213 Y HN 0.285 nan 8.280 nan 0.000 0.608 214 P HA -0.228 nan 4.420 nan 0.000 0.216 214 P C 1.848 179.143 177.300 -0.009 0.000 1.154 214 P CA 1.318 64.473 63.100 0.091 0.000 0.865 214 P CB 0.459 32.210 31.700 0.085 0.000 0.789 215 L N -1.818 119.380 121.223 -0.042 0.000 2.083 215 L HA -0.106 4.234 4.340 -0.000 0.000 0.209 215 L C 2.251 178.910 176.870 -0.351 0.000 1.083 215 L CA 1.613 56.344 54.840 -0.182 0.000 0.752 215 L CB -1.301 40.692 42.059 -0.111 0.000 0.899 215 L HN -0.145 nan 8.230 nan 0.000 0.433 216 F N 0.225 119.691 119.950 -0.805 0.000 2.134 216 F HA -0.205 4.322 4.527 -0.000 0.000 0.299 216 F C 2.258 177.895 175.800 -0.271 0.000 1.097 216 F CA 1.573 59.223 58.000 -0.584 0.000 1.264 216 F CB -0.230 38.398 39.000 -0.619 0.000 1.001 216 F HN -0.019 nan 8.300 nan 0.000 0.479 217 K N 0.175 120.467 120.400 -0.181 0.000 2.209 217 K HA -0.225 4.095 4.320 -0.000 0.000 0.204 217 K C 2.062 178.528 176.600 -0.224 0.000 1.048 217 K CA 1.478 57.660 56.287 -0.175 0.000 0.940 217 K CB -0.468 32.009 32.500 -0.038 0.000 0.729 217 K HN 0.503 nan 8.250 nan 0.000 0.451 218 Q N 0.554 120.229 119.800 -0.208 0.000 2.165 218 Q HA -0.024 4.316 4.340 -0.000 0.000 0.197 218 Q C 1.152 177.035 176.000 -0.196 0.000 0.952 218 Q CA 0.864 56.570 55.803 -0.162 0.000 0.848 218 Q CB 0.457 29.130 28.738 -0.110 0.000 0.931 218 Q HN 0.102 nan 8.270 nan 0.000 0.470 219 K N -1.168 119.078 120.400 -0.258 0.000 2.373 219 K HA 0.191 4.511 4.320 -0.000 0.000 0.200 219 K C 1.203 177.611 176.600 -0.321 0.000 1.054 219 K CA 0.514 56.662 56.287 -0.232 0.000 1.065 219 K CB 1.047 33.449 32.500 -0.163 0.000 0.886 219 K HN 0.119 nan 8.250 nan 0.000 0.546 220 G N 1.587 110.034 108.800 -0.588 0.000 3.314 220 G HA2 0.187 4.146 3.960 -0.000 0.000 0.238 220 G HA3 0.187 4.146 3.960 -0.000 0.000 0.238 220 G C 0.441 174.987 174.900 -0.591 0.000 1.184 220 G CA -0.195 44.411 45.100 -0.824 0.000 0.806 220 G HN 0.213 nan 8.290 nan 0.000 0.536 221 A N -0.232 122.367 122.820 -0.368 0.000 2.567 221 A HA 0.452 4.772 4.320 -0.000 0.000 0.240 221 A C 1.782 179.280 177.584 -0.144 0.000 1.053 221 A CA 1.032 52.937 52.037 -0.219 0.000 0.755 221 A CB -0.257 18.652 19.000 -0.152 0.000 0.978 221 A HN 1.678 nan 8.150 nan 0.000 0.507 222 G N 1.542 110.290 108.800 -0.086 0.000 2.179 222 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.260 222 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.260 222 G C 0.207 175.100 174.900 -0.011 0.000 0.977 222 G CA 0.691 45.768 45.100 -0.038 0.000 0.641 222 G HN 0.770 nan 8.290 nan 0.000 0.533 223 K N 1.018 121.416 120.400 -0.002 0.000 2.138 223 K HA 0.534 4.854 4.320 -0.000 0.000 0.263 223 K C -0.332 176.403 176.600 0.225 0.000 0.965 223 K CA -0.810 55.534 56.287 0.095 0.000 0.868 223 K CB 1.300 33.890 32.500 0.150 0.000 1.083 223 K HN 0.125 nan 8.250 nan 0.000 0.443 224 D N 0.958 121.440 120.400 0.137 0.000 2.344 224 D HA 0.246 4.886 4.640 -0.000 0.000 0.244 224 D C -0.700 175.685 176.300 0.141 0.000 1.134 224 D CA -0.300 53.799 54.000 0.166 0.000 0.930 224 D CB 0.651 41.478 40.800 0.046 0.000 1.175 224 D HN 0.073 nan 8.370 nan 0.000 0.437 225 L N 2.883 124.228 121.223 0.203 0.000 2.372 225 L HA 0.454 4.794 4.340 -0.000 0.000 0.273 225 L C -2.019 175.092 176.870 0.402 0.000 0.989 225 L CA -0.570 54.276 54.840 0.009 0.000 0.841 225 L CB 0.799 42.637 42.059 -0.368 0.000 1.225 225 L HN 0.288 nan 8.230 nan 0.000 0.414 226 W N 5.862 127.133 121.300 -0.049 0.000 2.656 226 W HA 0.505 5.165 4.660 0.000 0.000 0.327 226 W C -0.209 176.157 176.519 -0.256 0.000 1.041 226 W CA -1.091 56.180 57.345 -0.122 0.000 1.229 226 W CB 1.823 31.123 29.460 -0.266 0.000 1.397 226 W HN 0.246 nan 8.180 nan 0.000 0.479 227 M N 4.039 123.401 119.600 -0.397 0.000 2.261 227 M HA 0.094 4.574 4.480 -0.000 0.000 0.349 227 M C 1.088 177.108 176.300 -0.466 0.000 1.305 227 M CA 0.209 55.034 55.300 -0.791 0.000 1.240 227 M CB 0.136 31.959 32.600 -1.296 0.000 1.394 227 M HN 0.657 nan 8.290 nan 0.000 0.438 228 T N 0.685 115.119 114.554 -0.200 0.000 3.065 228 T HA 0.232 4.582 4.350 -0.000 0.000 0.252 228 T C 0.453 175.077 174.700 -0.126 0.000 1.099 228 T CA 0.129 62.256 62.100 0.045 0.000 1.063 228 T CB 0.545 69.611 68.868 0.330 0.000 0.948 228 T HN 0.697 nan 8.240 nan 0.000 0.506 229 E N -0.438 119.422 120.200 -0.566 0.000 2.388 229 E HA 0.554 4.904 4.350 -0.000 0.000 0.289 229 E C -2.279 173.790 176.600 -0.886 0.000 0.944 229 E CA -0.637 55.332 56.400 -0.719 0.000 0.792 229 E CB 2.649 31.726 29.700 -1.039 0.000 1.239 229 E HN 0.048 nan 8.360 nan 0.000 0.412 230 V N 3.849 123.318 119.914 -0.742 0.000 3.236 230 V HA 0.531 4.651 4.120 -0.000 0.000 0.287 230 V C -2.086 173.447 176.094 -0.934 0.000 1.491 230 V CA -0.625 61.089 62.300 -0.977 0.000 1.037 230 V CB 2.051 33.351 31.823 -0.872 0.000 1.160 230 V HN 0.648 nan 8.190 nan 0.000 0.453 231 Y N 3.177 123.034 120.300 -0.739 0.000 2.499 231 Y HA 0.907 5.457 4.550 -0.000 0.000 0.347 231 Y C -1.325 174.390 175.900 -0.309 0.000 0.987 231 Y CA -1.560 55.938 58.100 -1.002 0.000 1.044 231 Y CB 1.580 39.840 38.460 -0.333 0.000 1.245 231 Y HN 0.683 nan 8.280 nan 0.000 0.461 232 Y N 3.672 123.938 120.300 -0.057 0.000 2.521 232 Y HA 0.428 4.978 4.550 -0.000 0.000 0.332 232 Y C -2.511 173.562 175.900 0.288 0.000 1.121 232 Y CA -2.348 55.758 58.100 0.011 0.000 1.037 232 Y CB 3.073 41.312 38.460 -0.368 0.000 1.330 232 Y HN 0.475 nan 8.280 nan 0.000 0.452 233 P HA 0.128 nan 4.420 nan 0.000 0.255 233 P C -1.292 175.808 177.300 -0.332 0.000 1.248 233 P CA 0.810 63.330 63.100 -0.967 0.000 0.807 233 P CB 0.331 31.530 31.700 -0.835 0.000 1.150 234 N N -1.834 116.876 118.700 0.016 0.000 3.179 234 N HA 0.199 4.939 4.740 -0.000 0.000 0.250 234 N C -0.547 175.022 175.510 0.099 0.000 1.507 234 N CA -0.699 52.413 53.050 0.102 0.000 0.883 234 N CB -0.106 38.377 38.487 -0.007 0.000 1.435 234 N HN -0.248 nan 8.380 nan 0.000 0.532 235 S N -2.078 113.481 115.700 -0.235 0.000 2.562 235 S HA 0.266 4.736 4.470 -0.000 0.000 0.246 235 S C -0.827 173.437 174.600 -0.560 0.000 1.056 235 S CA -0.709 56.907 58.200 -0.973 0.000 1.042 235 S CB -0.797 61.416 63.200 -1.645 0.000 0.822 235 S HN 0.488 nan 8.310 nan 0.000 0.465 236 D N 3.489 123.776 120.400 -0.188 0.000 2.493 236 D HA 0.082 4.722 4.640 -0.000 0.000 0.240 236 D C 0.160 176.468 176.300 0.013 0.000 1.142 236 D CA 0.783 54.743 54.000 -0.066 0.000 0.872 236 D CB 0.678 41.477 40.800 -0.001 0.000 1.173 236 D HN 0.221 nan 8.370 nan 0.000 0.467 237 T N 2.907 117.478 114.554 0.028 0.000 2.871 237 T HA -0.031 4.319 4.350 -0.000 0.000 0.296 237 T C 0.878 175.644 174.700 0.110 0.000 0.998 237 T CA 0.067 62.224 62.100 0.096 0.000 1.162 237 T CB -0.061 68.845 68.868 0.063 0.000 0.947 237 T HN 0.413 nan 8.240 nan 0.000 0.536 238 N N 0.670 119.457 118.700 0.146 0.000 2.741 238 N HA -0.211 4.529 4.740 -0.000 0.000 0.251 238 N C 1.152 176.740 175.510 0.129 0.000 1.112 238 N CA 1.062 54.186 53.050 0.122 0.000 0.750 238 N CB -1.231 37.306 38.487 0.084 0.000 1.119 238 N HN 0.732 nan 8.380 nan 0.000 0.561 239 S N -2.150 113.648 115.700 0.163 0.000 2.562 239 S HA 0.265 4.734 4.470 -0.000 0.000 0.221 239 S C 1.963 176.670 174.600 0.178 0.000 0.975 239 S CA 0.286 58.579 58.200 0.155 0.000 0.918 239 S CB 0.202 63.492 63.200 0.150 0.000 0.772 239 S HN 0.525 nan 8.310 nan 0.000 0.531 240 A N 1.879 124.811 122.820 0.187 0.000 2.070 240 A HA -0.067 4.253 4.320 -0.000 0.000 0.220 240 A C 1.734 179.419 177.584 0.170 0.000 1.159 240 A CA 1.491 53.632 52.037 0.173 0.000 0.656 240 A CB -0.359 18.714 19.000 0.122 0.000 0.800 240 A HN 0.439 nan 8.150 nan 0.000 0.453 241 D N -0.974 119.523 120.400 0.162 0.000 2.389 241 D HA 0.082 4.722 4.640 -0.000 0.000 0.206 241 D C 0.341 176.776 176.300 0.225 0.000 1.055 241 D CA -0.013 54.096 54.000 0.182 0.000 0.856 241 D CB -0.004 40.874 40.800 0.131 0.000 0.957 241 D HN 0.344 nan 8.370 nan 0.000 0.509 242 R N 0.702 121.319 120.500 0.195 0.000 2.504 242 R HA 0.005 4.345 4.340 -0.000 0.000 0.291 242 R C -0.084 176.376 176.300 0.267 0.000 0.974 242 R CA 0.389 56.604 56.100 0.192 0.000 1.077 242 R CB 0.679 31.056 30.300 0.128 0.000 0.926 242 R HN 0.148 nan 8.270 nan 0.000 0.407 243 W N 5.460 126.795 121.300 0.059 0.000 2.736 243 W HA 0.278 4.938 4.660 -0.000 0.000 0.335 243 W C -1.733 174.816 176.519 0.050 0.000 1.059 243 W CA -2.185 55.194 57.345 0.057 0.000 1.226 243 W CB 1.781 31.270 29.460 0.049 0.000 1.416 243 W HN 0.506 nan 8.180 nan 0.000 0.505 244 P HA -0.046 nan 4.420 nan 0.000 0.253 244 P C 0.825 177.774 177.300 -0.585 0.000 1.281 244 P CA 0.618 63.183 63.100 -0.890 0.000 0.792 244 P CB 0.084 31.499 31.700 -0.475 0.000 1.193 245 E N 1.432 121.480 120.200 -0.253 0.000 2.049 245 E HA -0.218 4.132 4.350 -0.000 0.000 0.198 245 E C 1.950 178.470 176.600 -0.133 0.000 1.007 245 E CA 1.416 57.738 56.400 -0.130 0.000 0.809 245 E CB -0.393 29.297 29.700 -0.016 0.000 0.749 245 E HN 0.224 nan 8.360 nan 0.000 0.450 246 A N 0.916 123.667 122.820 -0.116 0.000 1.997 246 A HA -0.214 4.106 4.320 -0.000 0.000 0.221 246 A C 2.082 179.608 177.584 -0.097 0.000 1.172 246 A CA 1.334 53.369 52.037 -0.003 0.000 0.645 246 A CB -0.677 18.451 19.000 0.213 0.000 0.813 246 A HN 0.373 nan 8.150 nan 0.000 0.454 247 L N 0.048 121.012 121.223 -0.432 0.000 2.349 247 L HA -0.163 4.177 4.340 -0.000 0.000 0.220 247 L C 1.391 178.235 176.870 -0.043 0.000 1.130 247 L CA 1.815 56.477 54.840 -0.298 0.000 0.791 247 L CB -0.803 40.964 42.059 -0.488 0.000 0.918 247 L HN 0.348 nan 8.230 nan 0.000 0.444 248 D N -1.385 119.027 120.400 0.019 0.000 2.178 248 D HA -0.135 4.505 4.640 -0.000 0.000 0.201 248 D C 2.383 178.877 176.300 0.324 0.000 0.980 248 D CA 0.983 55.098 54.000 0.191 0.000 0.842 248 D CB -0.031 40.890 40.800 0.202 0.000 0.948 248 D HN 0.167 nan 8.370 nan 0.000 0.472 249 V N 1.314 121.410 119.914 0.304 0.000 2.287 249 V HA -0.257 3.863 4.120 -0.000 0.000 0.248 249 V C 2.560 178.804 176.094 0.250 0.000 1.053 249 V CA 2.186 64.705 62.300 0.365 0.000 1.027 249 V CB -0.670 31.339 31.823 0.311 0.000 0.646 249 V HN 0.294 nan 8.190 nan 0.000 0.447 250 S N -1.023 114.808 115.700 0.219 0.000 2.428 250 S HA -0.223 4.247 4.470 -0.000 0.000 0.230 250 S C 1.912 176.654 174.600 0.236 0.000 1.014 250 S CA 1.278 59.655 58.200 0.294 0.000 0.957 250 S CB -0.332 63.067 63.200 0.333 0.000 0.784 250 S HN 0.658 nan 8.310 nan 0.000 0.499 251 Q N 0.542 120.429 119.800 0.145 0.000 2.123 251 Q HA -0.182 4.158 4.340 -0.000 0.000 0.199 251 Q C 2.150 178.175 176.000 0.042 0.000 0.966 251 Q CA 1.177 56.997 55.803 0.030 0.000 0.845 251 Q CB -0.307 28.393 28.738 -0.064 0.000 0.907 251 Q HN 0.819 nan 8.270 nan 0.000 0.439 252 H N 0.134 119.164 119.070 -0.067 0.000 2.293 252 H HA -0.114 4.442 4.556 -0.000 0.000 0.300 252 H C 2.141 177.408 175.328 -0.101 0.000 1.082 252 H CA 1.658 57.611 56.048 -0.157 0.000 1.308 252 H CB 0.021 29.623 29.762 -0.267 0.000 1.375 252 H HN 0.259 nan 8.280 nan 0.000 0.495 253 I N 0.322 120.716 120.570 -0.294 0.000 2.208 253 I HA -0.335 3.835 4.170 -0.000 0.000 0.245 253 I C 2.822 178.729 176.117 -0.350 0.000 1.097 253 I CA 1.400 62.274 61.300 -0.709 0.000 1.363 253 I CB -0.574 36.687 38.000 -1.231 0.000 1.051 253 I HN 0.437 nan 8.210 nan 0.000 0.413 254 H N 1.683 120.654 119.070 -0.165 0.000 2.352 254 H HA -0.170 4.386 4.556 -0.000 0.000 0.299 254 H C 1.815 177.166 175.328 0.038 0.000 1.097 254 H CA 1.826 57.913 56.048 0.066 0.000 1.311 254 H CB 0.021 29.871 29.762 0.147 0.000 1.377 254 H HN 0.344 nan 8.280 nan 0.000 0.504 255 N N 0.686 119.431 118.700 0.076 0.000 2.216 255 N HA -0.069 4.671 4.740 -0.000 0.000 0.183 255 N C 2.106 177.788 175.510 0.286 0.000 1.017 255 N CA 1.071 54.165 53.050 0.074 0.000 0.861 255 N CB -0.430 37.992 38.487 -0.109 0.000 0.986 255 N HN 0.426 nan 8.380 nan 0.000 0.428 256 A N 1.438 124.398 122.820 0.233 0.000 1.902 256 A HA -0.092 4.228 4.320 -0.000 0.000 0.217 256 A C 2.219 179.988 177.584 0.308 0.000 1.181 256 A CA 1.249 53.471 52.037 0.309 0.000 0.623 256 A CB -0.273 18.783 19.000 0.093 0.000 0.818 256 A HN 0.088 nan 8.150 nan 0.000 0.443 257 M N -0.785 118.893 119.600 0.131 0.000 2.123 257 M HA -0.031 4.449 4.480 -0.000 0.000 0.263 257 M C 2.129 178.469 176.300 0.066 0.000 1.069 257 M CA 1.277 56.659 55.300 0.137 0.000 1.133 257 M CB -1.125 31.604 32.600 0.215 0.000 1.356 257 M HN 0.230 nan 8.290 nan 0.000 0.415 258 V N -0.178 119.716 119.914 -0.033 0.000 2.725 258 V HA -0.085 4.035 4.120 -0.000 0.000 0.247 258 V C 2.181 178.278 176.094 0.005 0.000 1.058 258 V CA 1.152 63.400 62.300 -0.087 0.000 1.080 258 V CB -0.203 31.425 31.823 -0.324 0.000 0.713 258 V HN 0.367 nan 8.190 nan 0.000 0.465 259 E N 0.248 120.498 120.200 0.083 0.000 2.244 259 E HA 0.106 4.456 4.350 -0.000 0.000 0.196 259 E C 2.161 178.866 176.600 0.175 0.000 0.939 259 E CA 1.036 57.521 56.400 0.141 0.000 0.884 259 E CB -0.094 29.699 29.700 0.154 0.000 0.850 259 E HN 0.526 nan 8.360 nan 0.000 0.481 260 G N 0.953 109.873 108.800 0.200 0.000 2.683 260 G HA2 -0.114 3.846 3.960 -0.000 0.000 0.213 260 G HA3 -0.114 3.846 3.960 -0.000 0.000 0.213 260 G C 0.186 174.807 174.900 -0.465 0.000 1.142 260 G CA 0.168 45.167 45.100 -0.167 0.000 0.793 260 G HN 0.022 nan 8.290 nan 0.000 0.534 261 D N -0.831 119.476 120.400 -0.155 0.000 2.911 261 D HA -0.146 4.494 4.640 -0.000 0.000 0.227 261 D C -0.045 176.153 176.300 -0.170 0.000 1.164 261 D CA 0.633 54.569 54.000 -0.108 0.000 0.782 261 D CB -1.463 39.303 40.800 -0.058 0.000 1.094 261 D HN 0.283 nan 8.370 nan 0.000 0.425 262 F N 0.257 120.177 119.950 -0.051 0.000 2.490 262 F HA 0.120 4.647 4.527 -0.000 0.000 0.336 262 F C 2.176 177.907 175.800 -0.115 0.000 1.178 262 F CA 0.485 58.414 58.000 -0.119 0.000 1.301 262 F CB 0.415 39.294 39.000 -0.201 0.000 1.175 262 F HN -0.145 nan 8.300 nan 0.000 0.593 263 Q N 0.869 120.701 119.800 0.053 0.000 2.245 263 Q HA 0.466 4.805 4.340 -0.000 0.000 0.236 263 Q C -0.427 175.284 176.000 -0.483 0.000 0.842 263 Q CA -0.055 55.682 55.803 -0.110 0.000 0.945 263 Q CB 1.093 29.863 28.738 0.054 0.000 1.122 263 Q HN 0.594 nan 8.270 nan 0.000 0.506 264 A N 0.581 123.027 122.820 -0.622 0.000 2.486 264 A HA 0.631 4.951 4.320 -0.000 0.000 0.300 264 A C -2.216 175.011 177.584 -0.595 0.000 1.048 264 A CA -0.450 51.029 52.037 -0.929 0.000 0.696 264 A CB 1.139 19.130 19.000 -1.682 0.000 1.278 264 A HN 0.224 nan 8.150 nan 0.000 0.405 265 Y N 1.929 121.812 120.300 -0.695 0.000 2.327 265 Y HA 0.560 5.110 4.550 -0.000 0.000 0.325 265 Y C -1.265 174.485 175.900 -0.250 0.000 0.999 265 Y CA -0.511 57.343 58.100 -0.410 0.000 1.195 265 Y CB 1.766 40.097 38.460 -0.216 0.000 1.132 265 Y HN 0.532 nan 8.280 nan 0.000 0.455 266 V N 6.560 126.234 119.914 -0.400 0.000 2.448 266 V HA 0.211 4.331 4.120 -0.000 0.000 0.295 266 V C -0.294 175.741 176.094 -0.099 0.000 1.025 266 V CA -0.986 61.230 62.300 -0.141 0.000 0.859 266 V CB 1.323 33.161 31.823 0.024 0.000 0.988 266 V HN 0.821 nan 8.190 nan 0.000 0.431 267 W N 4.290 125.541 121.300 -0.081 0.000 2.089 267 W HA 0.276 4.936 4.660 -0.000 0.000 0.362 267 W C 0.418 177.063 176.519 0.211 0.000 1.362 267 W CA -0.561 56.828 57.345 0.074 0.000 1.460 267 W CB 1.039 30.604 29.460 0.175 0.000 1.204 267 W HN 0.674 nan 8.180 nan 0.000 0.657 268 W N 1.329 122.541 121.300 -0.146 0.000 1.693 268 W HA 0.048 4.707 4.660 -0.000 0.000 0.496 268 W C -0.262 176.462 176.519 0.341 0.000 2.119 268 W CA -0.458 56.882 57.345 -0.008 0.000 2.376 268 W CB -0.414 28.984 29.460 -0.104 0.000 1.804 268 W HN 0.107 nan 8.180 nan 0.000 0.805 269 Y N 2.113 122.226 120.300 -0.312 0.000 2.981 269 Y HA -0.222 4.328 4.550 -0.000 0.000 0.359 269 Y C 1.301 177.255 175.900 0.089 0.000 1.271 269 Y CA 0.731 58.663 58.100 -0.281 0.000 1.617 269 Y CB -0.626 37.589 38.460 -0.409 0.000 1.154 269 Y HN 0.173 nan 8.280 nan 0.000 0.570 270 I N 1.512 122.213 120.570 0.217 0.000 2.127 270 I HA -0.230 3.940 4.170 -0.000 0.000 0.241 270 I C 1.578 177.697 176.117 0.003 0.000 1.075 270 I CA 1.364 62.752 61.300 0.146 0.000 1.334 270 I CB -0.093 37.957 38.000 0.084 0.000 1.040 270 I HN 0.436 nan 8.210 nan 0.000 0.405 271 R N 1.467 121.942 120.500 -0.043 0.000 2.215 271 R HA 0.502 4.842 4.340 -0.000 0.000 0.336 271 R C -0.990 175.241 176.300 -0.116 0.000 0.996 271 R CA -0.337 55.701 56.100 -0.104 0.000 0.847 271 R CB 0.744 30.972 30.300 -0.120 0.000 1.127 271 R HN 0.072 nan 8.270 nan 0.000 0.465 272 R N 0.427 120.848 120.500 -0.133 0.000 2.753 272 R HA 0.025 4.365 4.340 -0.000 0.000 0.272 272 R C 0.450 176.672 176.300 -0.131 0.000 1.034 272 R CA -0.044 55.950 56.100 -0.177 0.000 0.869 272 R CB 1.078 31.152 30.300 -0.377 0.000 1.264 272 R HN 0.642 nan 8.270 nan 0.000 0.481 273 S N 0.436 116.128 115.700 -0.014 0.000 2.469 273 S HA -0.159 4.310 4.470 -0.000 0.000 0.238 273 S C 1.112 175.822 174.600 0.184 0.000 0.998 273 S CA 1.482 59.738 58.200 0.094 0.000 0.957 273 S CB -0.377 62.909 63.200 0.144 0.000 0.764 273 S HN 0.685 nan 8.310 nan 0.000 0.514 274 Y N -0.512 119.876 120.300 0.147 0.000 2.612 274 Y HA 0.751 5.300 4.550 -0.000 0.000 0.250 274 Y C 0.713 176.799 175.900 0.310 0.000 1.175 274 Y CA -1.127 57.095 58.100 0.204 0.000 1.205 274 Y CB -0.331 38.242 38.460 0.188 0.000 1.201 274 Y HN 0.190 nan 8.280 nan 0.000 0.532 275 G N 1.187 109.946 108.800 -0.068 0.000 2.552 275 G HA2 0.393 4.353 3.960 -0.000 0.000 0.318 275 G HA3 0.393 4.353 3.960 -0.000 0.000 0.318 275 G C -1.842 172.913 174.900 -0.240 0.000 1.240 275 G CA -1.968 43.080 45.100 -0.087 0.000 1.002 275 G HN -0.084 nan 8.290 nan 0.000 0.493 276 P HA -0.064 nan 4.420 nan 0.000 0.218 276 P C 0.656 177.789 177.300 -0.278 0.000 1.149 276 P CA 1.146 64.038 63.100 -0.345 0.000 0.817 276 P CB 0.321 31.867 31.700 -0.258 0.000 0.785 277 M N -0.304 119.154 119.600 -0.236 0.000 2.227 277 M HA 0.280 4.760 4.480 -0.000 0.000 0.335 277 M C -0.164 176.049 176.300 -0.145 0.000 1.053 277 M CA -0.740 54.430 55.300 -0.217 0.000 0.973 277 M CB 1.912 34.368 32.600 -0.240 0.000 1.623 277 M HN -0.304 nan 8.290 nan 0.000 0.434 278 K N 2.023 122.355 120.400 -0.113 0.000 2.120 278 K HA 0.123 4.443 4.320 -0.000 0.000 0.245 278 K C 0.672 177.229 176.600 -0.072 0.000 1.024 278 K CA -0.572 55.675 56.287 -0.068 0.000 0.906 278 K CB 0.643 33.121 32.500 -0.036 0.000 1.051 278 K HN 0.628 nan 8.250 nan 0.000 0.491 279 E N 1.325 121.495 120.200 -0.049 0.000 2.268 279 E HA -0.165 4.185 4.350 -0.000 0.000 0.195 279 E C 0.946 177.518 176.600 -0.047 0.000 0.995 279 E CA 1.170 57.541 56.400 -0.049 0.000 0.836 279 E CB -0.113 29.568 29.700 -0.031 0.000 0.763 279 E HN 0.585 nan 8.360 nan 0.000 0.491 280 D N -0.466 119.910 120.400 -0.040 0.000 2.349 280 D HA 0.030 4.670 4.640 -0.000 0.000 0.224 280 D C 1.223 177.491 176.300 -0.054 0.000 1.029 280 D CA 0.710 54.687 54.000 -0.038 0.000 0.879 280 D CB -0.187 40.598 40.800 -0.025 0.000 0.906 280 D HN 0.143 nan 8.370 nan 0.000 0.528 281 G N 0.020 108.776 108.800 -0.074 0.000 2.143 281 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.248 281 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.248 281 G C 0.422 175.253 174.900 -0.115 0.000 0.991 281 G CA 0.693 45.733 45.100 -0.101 0.000 0.689 281 G HN 0.797 nan 8.290 nan 0.000 0.522 282 T N -1.470 113.026 114.554 -0.096 0.000 2.936 282 T HA 0.746 5.096 4.350 -0.000 0.000 0.282 282 T C 0.562 175.178 174.700 -0.140 0.000 1.003 282 T CA -0.963 61.079 62.100 -0.097 0.000 1.005 282 T CB 2.072 70.917 68.868 -0.038 0.000 1.097 282 T HN 0.458 nan 8.240 nan 0.000 0.532 283 I N 2.741 123.202 120.570 -0.182 0.000 2.441 283 I HA 0.249 4.418 4.170 -0.000 0.000 0.287 283 I C 1.274 177.303 176.117 -0.147 0.000 1.049 283 I CA -0.634 60.466 61.300 -0.333 0.000 1.381 283 I CB 1.126 38.663 38.000 -0.772 0.000 1.409 283 I HN 0.893 nan 8.210 nan 0.000 0.523 284 S N 6.371 121.998 115.700 -0.122 0.000 2.641 284 S HA 0.284 4.754 4.470 -0.000 0.000 0.261 284 S C 0.994 175.699 174.600 0.175 0.000 1.257 284 S CA -0.668 57.553 58.200 0.036 0.000 0.983 284 S CB 1.265 64.471 63.200 0.010 0.000 0.990 284 S HN 0.510 nan 8.310 nan 0.000 0.572 285 K N 0.648 121.199 120.400 0.252 0.000 2.103 285 K HA 0.022 4.342 4.320 -0.000 0.000 0.204 285 K C 2.324 179.127 176.600 0.339 0.000 1.052 285 K CA 0.944 57.460 56.287 0.382 0.000 0.945 285 K CB -0.407 32.359 32.500 0.443 0.000 0.722 285 K HN 0.586 nan 8.250 nan 0.000 0.443 286 R N -0.000 120.617 120.500 0.196 0.000 2.091 286 R HA -0.125 4.215 4.340 -0.000 0.000 0.238 286 R C 2.463 178.757 176.300 -0.011 0.000 1.136 286 R CA 1.487 57.637 56.100 0.083 0.000 0.959 286 R CB -0.662 29.634 30.300 -0.006 0.000 0.856 286 R HN 0.303 nan 8.270 nan 0.000 0.437 287 G N 0.105 108.853 108.800 -0.086 0.000 2.459 287 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.217 287 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.217 287 G C 0.976 175.806 174.900 -0.117 0.000 1.183 287 G CA 0.851 45.833 45.100 -0.196 0.000 0.776 287 G HN 0.294 nan 8.290 nan 0.000 0.552 288 Y N 1.165 121.500 120.300 0.059 0.000 2.333 288 Y HA -0.062 4.488 4.550 -0.000 0.000 0.290 288 Y C 2.837 178.899 175.900 0.270 0.000 1.144 288 Y CA 1.080 59.253 58.100 0.121 0.000 1.228 288 Y CB -0.210 38.328 38.460 0.130 0.000 0.985 288 Y HN 0.188 nan 8.280 nan 0.000 0.542 289 N N -0.283 118.646 118.700 0.382 0.000 2.142 289 N HA -0.172 4.568 4.740 -0.000 0.000 0.186 289 N C 1.777 177.476 175.510 0.315 0.000 1.023 289 N CA 1.552 54.804 53.050 0.337 0.000 0.852 289 N CB -0.242 38.403 38.487 0.263 0.000 0.998 289 N HN 0.393 nan 8.380 nan 0.000 0.424 290 M N 0.709 120.434 119.600 0.208 0.000 2.117 290 M HA -0.099 4.381 4.480 -0.000 0.000 0.262 290 M C 2.369 178.767 176.300 0.165 0.000 1.065 290 M CA 1.140 56.546 55.300 0.176 0.000 1.114 290 M CB -0.343 32.354 32.600 0.162 0.000 1.361 290 M HN 0.116 nan 8.290 nan 0.000 0.408 291 A N -0.652 122.249 122.820 0.134 0.000 2.024 291 A HA -0.196 4.124 4.320 -0.000 0.000 0.220 291 A C 1.806 179.427 177.584 0.063 0.000 1.164 291 A CA 1.418 53.479 52.037 0.040 0.000 0.643 291 A CB -1.169 17.807 19.000 -0.039 0.000 0.806 291 A HN 0.502 nan 8.150 nan 0.000 0.451 292 H N -2.348 116.752 119.070 0.051 0.000 2.491 292 H HA -0.071 4.485 4.556 -0.000 0.000 0.290 292 H C 1.359 176.455 175.328 -0.387 0.000 1.050 292 H CA 1.603 57.572 56.048 -0.131 0.000 1.309 292 H CB 0.016 29.641 29.762 -0.229 0.000 1.392 292 H HN 0.652 nan 8.280 nan 0.000 0.554 293 F N -0.063 119.799 119.950 -0.146 0.000 2.298 293 F HA -0.087 4.439 4.527 -0.000 0.000 0.282 293 F C 2.878 178.313 175.800 -0.608 0.000 1.045 293 F CA 0.784 58.473 58.000 -0.518 0.000 1.280 293 F CB -0.443 37.945 39.000 -1.020 0.000 1.114 293 F HN 0.023 nan 8.300 nan 0.000 0.546 294 S N 0.377 115.845 115.700 -0.387 0.000 2.382 294 S HA -0.170 4.300 4.470 -0.000 0.000 0.228 294 S C 1.756 176.280 174.600 -0.127 0.000 1.027 294 S CA 1.099 59.157 58.200 -0.237 0.000 0.991 294 S CB -0.581 62.663 63.200 0.074 0.000 0.823 294 S HN 0.338 nan 8.310 nan 0.000 0.469 295 K N -0.121 120.163 120.400 -0.193 0.000 2.288 295 K HA 0.147 4.467 4.320 -0.000 0.000 0.201 295 K C 1.029 177.231 176.600 -0.663 0.000 1.048 295 K CA 1.129 57.135 56.287 -0.469 0.000 0.956 295 K CB -0.144 31.917 32.500 -0.731 0.000 0.746 295 K HN 0.537 nan 8.250 nan 0.000 0.461 296 F N -0.599 119.157 119.950 -0.323 0.000 2.619 296 F HA 0.084 4.611 4.527 -0.000 0.000 0.281 296 F C 0.740 176.271 175.800 -0.447 0.000 1.065 296 F CA -0.484 57.323 58.000 -0.322 0.000 1.304 296 F CB 0.501 39.341 39.000 -0.268 0.000 1.059 296 F HN -0.369 nan 8.300 nan 0.000 0.648 297 V N 4.214 123.985 119.914 -0.238 0.000 2.276 297 V HA 0.218 4.337 4.120 -0.000 0.000 0.249 297 V C 0.130 175.985 176.094 -0.399 0.000 1.160 297 V CA -0.560 61.488 62.300 -0.419 0.000 1.042 297 V CB -0.944 30.737 31.823 -0.236 0.000 1.224 297 V HN 0.063 nan 8.190 nan 0.000 0.496 298 R N 4.267 124.240 120.500 -0.879 0.000 2.615 298 R HA 0.371 4.711 4.340 -0.000 0.000 0.270 298 R C -2.509 173.744 176.300 -0.079 0.000 1.081 298 R CA -2.877 53.001 56.100 -0.371 0.000 1.154 298 R CB -0.303 29.826 30.300 -0.286 0.000 1.063 298 R HN 0.241 nan 8.270 nan 0.000 0.519 299 P HA 0.011 nan 4.420 nan 0.000 0.262 299 P C 0.679 178.082 177.300 0.172 0.000 1.182 299 P CA 1.165 64.300 63.100 0.059 0.000 0.761 299 P CB 0.377 32.093 31.700 0.027 0.000 0.795 300 G N 1.838 110.747 108.800 0.183 0.000 2.313 300 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.215 300 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.215 300 G C 0.066 175.125 174.900 0.265 0.000 1.023 300 G CA -0.553 44.671 45.100 0.207 0.000 0.626 300 G HN 0.463 nan 8.290 nan 0.000 0.503 301 Y N 0.730 121.087 120.300 0.096 0.000 2.607 301 Y HA 0.333 4.883 4.550 -0.000 0.000 0.348 301 Y C 1.018 177.016 175.900 0.163 0.000 1.261 301 Y CA 0.153 58.335 58.100 0.136 0.000 1.480 301 Y CB 0.822 39.375 38.460 0.155 0.000 1.358 301 Y HN 0.130 nan 8.280 nan 0.000 0.630 302 V N 3.338 123.432 119.914 0.300 0.000 2.604 302 V HA 0.356 4.476 4.120 -0.000 0.000 0.305 302 V C -0.207 176.082 176.094 0.325 0.000 1.043 302 V CA -1.341 61.109 62.300 0.251 0.000 0.888 302 V CB 1.640 33.546 31.823 0.138 0.000 0.995 302 V HN 0.658 nan 8.190 nan 0.000 0.429 303 R N 3.867 124.555 120.500 0.313 0.000 2.543 303 R HA 0.560 4.900 4.340 -0.000 0.000 0.277 303 R C -0.481 175.836 176.300 0.029 0.000 1.074 303 R CA -0.118 56.073 56.100 0.153 0.000 1.076 303 R CB 0.536 30.909 30.300 0.123 0.000 0.993 303 R HN 0.836 nan 8.270 nan 0.000 0.459 304 I N -0.827 119.701 120.570 -0.069 0.000 2.892 304 I HA 0.409 4.579 4.170 -0.000 0.000 0.306 304 I C -0.486 175.600 176.117 -0.052 0.000 1.078 304 I CA -1.161 60.123 61.300 -0.026 0.000 1.032 304 I CB 1.882 39.888 38.000 0.009 0.000 1.229 304 I HN 0.465 nan 8.210 nan 0.000 0.435 305 D N 2.730 123.119 120.400 -0.017 0.000 2.424 305 D HA 0.496 5.136 4.640 -0.000 0.000 0.244 305 D C -0.698 175.599 176.300 -0.006 0.000 1.134 305 D CA 0.507 54.499 54.000 -0.013 0.000 0.881 305 D CB 1.486 42.286 40.800 -0.001 0.000 1.191 305 D HN 0.862 nan 8.370 nan 0.000 0.445 306 A N 2.398 125.219 122.820 0.002 0.000 2.555 306 A HA 0.318 4.638 4.320 -0.000 0.000 0.297 306 A C -0.279 177.327 177.584 0.037 0.000 1.060 306 A CA -0.751 51.302 52.037 0.025 0.000 0.710 306 A CB 1.078 20.106 19.000 0.047 0.000 1.282 306 A HN 0.395 nan 8.150 nan 0.000 0.399 307 T N 3.111 117.677 114.554 0.019 0.000 2.708 307 T HA 0.047 4.397 4.350 -0.000 0.000 0.271 307 T C 1.602 176.341 174.700 0.065 0.000 0.985 307 T CA 1.042 63.148 62.100 0.010 0.000 1.229 307 T CB 0.016 68.853 68.868 -0.051 0.000 0.934 307 T HN 0.737 nan 8.240 nan 0.000 0.522 308 K N 3.369 123.833 120.400 0.107 0.000 2.155 308 K HA -0.063 4.257 4.320 -0.000 0.000 0.203 308 K C 0.991 177.741 176.600 0.250 0.000 1.052 308 K CA 0.999 57.430 56.287 0.241 0.000 0.948 308 K CB 0.301 32.946 32.500 0.242 0.000 0.728 308 K HN 0.571 nan 8.250 nan 0.000 0.448 309 N N 0.762 119.520 118.700 0.097 0.000 2.732 309 N HA 0.138 4.878 4.740 -0.000 0.000 0.235 309 N C -2.312 173.136 175.510 -0.104 0.000 1.466 309 N CA -0.914 52.119 53.050 -0.028 0.000 0.751 309 N CB 1.386 39.916 38.487 0.071 0.000 1.317 309 N HN -0.056 nan 8.380 nan 0.000 0.525 310 P HA 0.185 nan 4.420 nan 0.000 0.245 310 P C -0.573 176.638 177.300 -0.149 0.000 1.206 310 P CA 0.395 63.412 63.100 -0.139 0.000 0.781 310 P CB 0.408 31.999 31.700 -0.182 0.000 0.994 311 N N -0.932 117.661 118.700 -0.179 0.000 2.591 311 N HA 0.337 5.077 4.740 -0.000 0.000 0.263 311 N C -1.056 174.331 175.510 -0.204 0.000 1.308 311 N CA -0.607 52.350 53.050 -0.156 0.000 0.837 311 N CB 2.328 40.736 38.487 -0.130 0.000 1.548 311 N HN -0.164 nan 8.380 nan 0.000 0.493 312 A N 1.163 123.896 122.820 -0.145 0.000 2.573 312 A HA 0.065 4.385 4.320 -0.000 0.000 0.250 312 A C 0.586 178.050 177.584 -0.201 0.000 1.049 312 A CA 0.749 52.700 52.037 -0.143 0.000 0.767 312 A CB -0.967 17.991 19.000 -0.071 0.000 0.965 312 A HN 0.946 nan 8.150 nan 0.000 0.514 313 N N -0.845 117.667 118.700 -0.312 0.000 2.878 313 N HA -0.159 4.581 4.740 -0.000 0.000 0.247 313 N C -0.540 174.717 175.510 -0.421 0.000 1.021 313 N CA 0.869 53.753 53.050 -0.276 0.000 0.873 313 N CB -1.531 36.921 38.487 -0.059 0.000 1.128 313 N HN 0.470 nan 8.380 nan 0.000 0.571 314 V N 1.125 120.676 119.914 -0.605 0.000 2.370 314 V HA 0.473 4.593 4.120 -0.000 0.000 0.283 314 V C -0.471 175.209 176.094 -0.690 0.000 1.023 314 V CA -0.431 61.609 62.300 -0.433 0.000 0.857 314 V CB 0.491 32.169 31.823 -0.242 0.000 0.985 314 V HN 0.076 nan 8.190 nan 0.000 0.443 315 Y N 3.088 123.320 120.300 -0.114 0.000 2.376 315 Y HA 0.724 5.274 4.550 -0.000 0.000 0.340 315 Y C -0.118 175.725 175.900 -0.096 0.000 0.965 315 Y CA -0.946 56.990 58.100 -0.274 0.000 1.078 315 Y CB 2.259 40.321 38.460 -0.664 0.000 1.193 315 Y HN 0.373 nan 8.280 nan 0.000 0.452 316 V N 2.843 122.926 119.914 0.281 0.000 2.656 316 V HA 0.745 4.865 4.120 -0.000 0.000 0.307 316 V C -0.702 175.688 176.094 0.493 0.000 1.051 316 V CA -0.811 61.717 62.300 0.380 0.000 0.893 316 V CB 1.941 33.933 31.823 0.282 0.000 0.999 316 V HN 0.811 nan 8.190 nan 0.000 0.426 317 S N 2.865 118.811 115.700 0.410 0.000 2.569 317 S HA 0.974 5.444 4.470 -0.000 0.000 0.280 317 S C -0.707 173.921 174.600 0.047 0.000 1.111 317 S CA -0.333 57.977 58.200 0.184 0.000 0.887 317 S CB 2.305 65.638 63.200 0.221 0.000 1.095 317 S HN 1.529 nan 8.310 nan 0.000 0.476 318 A N 1.443 124.086 122.820 -0.295 0.000 2.454 318 A HA 0.894 5.214 4.320 -0.000 0.000 0.302 318 A C -1.809 175.402 177.584 -0.620 0.000 1.079 318 A CA -0.834 51.070 52.037 -0.222 0.000 0.731 318 A CB 0.980 19.972 19.000 -0.014 0.000 1.299 318 A HN 0.897 nan 8.150 nan 0.000 0.413 319 Y N 0.126 120.553 120.300 0.212 0.000 2.562 319 Y HA 0.583 5.132 4.550 -0.000 0.000 0.345 319 Y C 0.027 176.057 175.900 0.215 0.000 1.045 319 Y CA -0.935 57.309 58.100 0.242 0.000 1.028 319 Y CB 2.311 40.978 38.460 0.344 0.000 1.297 319 Y HN 0.786 nan 8.280 nan 0.000 0.463 320 K N 0.661 121.228 120.400 0.279 0.000 2.318 320 K HA 0.990 5.310 4.320 -0.000 0.000 0.249 320 K C -0.762 175.714 176.600 -0.206 0.000 0.942 320 K CA -0.955 55.377 56.287 0.076 0.000 0.808 320 K CB 2.654 35.178 32.500 0.040 0.000 1.189 320 K HN 0.935 nan 8.250 nan 0.000 0.428 321 G N 0.893 109.369 108.800 -0.541 0.000 2.429 321 G HA2 0.222 4.181 3.960 -0.000 0.000 0.300 321 G HA3 0.222 4.181 3.960 -0.000 0.000 0.300 321 G C -1.092 173.371 174.900 -0.729 0.000 1.598 321 G CA -0.434 44.091 45.100 -0.958 0.000 0.863 321 G HN 0.754 nan 8.290 nan 0.000 0.614 322 D N 0.175 120.365 120.400 -0.351 0.000 2.708 322 D HA -0.221 4.419 4.640 -0.000 0.000 0.236 322 D C 0.989 177.260 176.300 -0.048 0.000 1.146 322 D CA 1.704 55.639 54.000 -0.108 0.000 0.662 322 D CB -0.786 40.030 40.800 0.028 0.000 1.059 322 D HN 0.922 nan 8.370 nan 0.000 0.428 323 N N -1.450 117.213 118.700 -0.061 0.000 2.863 323 N HA -0.230 4.510 4.740 -0.000 0.000 0.245 323 N C -0.631 174.887 175.510 0.014 0.000 1.001 323 N CA 1.785 54.827 53.050 -0.013 0.000 0.901 323 N CB -0.164 38.330 38.487 0.010 0.000 1.124 323 N HN 0.522 nan 8.380 nan 0.000 0.582 324 K N 0.071 120.478 120.400 0.013 0.000 2.281 324 K HA 0.679 4.999 4.320 -0.000 0.000 0.242 324 K C -0.533 176.125 176.600 0.097 0.000 0.971 324 K CA -0.814 55.525 56.287 0.087 0.000 0.834 324 K CB 2.527 35.135 32.500 0.180 0.000 1.181 324 K HN -0.165 nan 8.250 nan 0.000 0.435 325 V N 1.849 121.844 119.914 0.134 0.000 2.459 325 V HA 0.260 4.380 4.120 -0.000 0.000 0.295 325 V C -0.388 175.845 176.094 0.231 0.000 1.029 325 V CA -0.910 61.492 62.300 0.170 0.000 0.874 325 V CB 1.744 33.646 31.823 0.131 0.000 0.985 325 V HN 0.467 nan 8.190 nan 0.000 0.438 326 V N 6.532 126.638 119.914 0.319 0.000 2.417 326 V HA 0.542 4.662 4.120 -0.000 0.000 0.291 326 V C -0.239 176.054 176.094 0.331 0.000 1.024 326 V CA -0.386 62.108 62.300 0.323 0.000 0.861 326 V CB 1.740 33.786 31.823 0.372 0.000 0.985 326 V HN 0.671 nan 8.190 nan 0.000 0.436 327 I N 4.899 125.623 120.570 0.256 0.000 2.436 327 I HA 0.494 4.664 4.170 -0.000 0.000 0.289 327 I C -0.778 175.475 176.117 0.226 0.000 1.010 327 I CA -0.851 60.605 61.300 0.261 0.000 1.098 327 I CB 2.216 40.334 38.000 0.197 0.000 1.266 327 I HN 0.253 nan 8.210 nan 0.000 0.434 328 V N 5.378 125.418 119.914 0.211 0.000 2.357 328 V HA 0.650 4.770 4.120 -0.000 0.000 0.284 328 V C 0.164 176.373 176.094 0.192 0.000 1.018 328 V CA -0.492 61.838 62.300 0.051 0.000 0.841 328 V CB 1.406 33.072 31.823 -0.261 0.000 0.991 328 V HN 0.817 nan 8.190 nan 0.000 0.437 329 A N 6.817 129.741 122.820 0.174 0.000 2.285 329 A HA 0.851 5.171 4.320 -0.000 0.000 0.310 329 A C -0.691 176.971 177.584 0.131 0.000 1.266 329 A CA -0.410 51.783 52.037 0.261 0.000 0.832 329 A CB 0.454 19.758 19.000 0.506 0.000 1.163 329 A HN 0.787 nan 8.150 nan 0.000 0.499 330 I N 2.802 123.447 120.570 0.125 0.000 2.339 330 I HA 0.258 4.428 4.170 -0.000 0.000 0.290 330 I C -0.151 176.016 176.117 0.085 0.000 0.994 330 I CA -0.596 60.760 61.300 0.093 0.000 1.191 330 I CB 1.630 39.708 38.000 0.130 0.000 1.343 330 I HN 0.605 nan 8.210 nan 0.000 0.458 331 N N 6.521 125.257 118.700 0.061 0.000 2.558 331 N HA 0.207 4.947 4.740 -0.000 0.000 0.242 331 N C 0.074 175.610 175.510 0.044 0.000 0.979 331 N CA -0.254 52.814 53.050 0.030 0.000 0.931 331 N CB 1.128 39.623 38.487 0.015 0.000 1.122 331 N HN 0.495 nan 8.380 nan 0.000 0.508 332 K N 0.735 121.162 120.400 0.045 0.000 2.404 332 K HA 0.081 4.401 4.320 -0.000 0.000 0.194 332 K C 0.469 177.085 176.600 0.028 0.000 1.023 332 K CA -0.082 56.234 56.287 0.047 0.000 1.094 332 K CB 0.233 32.802 32.500 0.116 0.000 0.841 332 K HN 0.649 nan 8.250 nan 0.000 0.523 333 S N -0.365 115.346 115.700 0.018 0.000 2.713 333 S HA 0.229 4.699 4.470 -0.000 0.000 0.277 333 S C 0.552 175.173 174.600 0.036 0.000 1.168 333 S CA -0.754 57.456 58.200 0.018 0.000 0.994 333 S CB 0.967 64.167 63.200 0.000 0.000 1.054 333 S HN 0.015 nan 8.310 nan 0.000 0.555 334 N N 0.637 119.359 118.700 0.037 0.000 2.295 334 N HA 0.175 4.915 4.740 -0.000 0.000 0.221 334 N C -0.552 174.990 175.510 0.054 0.000 1.129 334 N CA 0.214 53.295 53.050 0.052 0.000 0.836 334 N CB 0.539 39.053 38.487 0.046 0.000 1.040 334 N HN 0.758 nan 8.380 nan 0.000 0.494 335 T N -1.493 113.089 114.554 0.048 0.000 2.971 335 T HA 0.482 4.831 4.350 -0.000 0.000 0.304 335 T C -0.024 174.706 174.700 0.051 0.000 1.038 335 T CA -0.673 61.460 62.100 0.055 0.000 1.007 335 T CB 1.125 70.019 68.868 0.043 0.000 1.055 335 T HN 0.098 nan 8.240 nan 0.000 0.451 336 G N 2.714 111.570 108.800 0.094 0.000 2.380 336 G HA2 0.487 4.447 3.960 -0.000 0.000 0.242 336 G HA3 0.487 4.447 3.960 -0.000 0.000 0.242 336 G C 0.183 175.100 174.900 0.028 0.000 1.298 336 G CA 0.150 45.281 45.100 0.051 0.000 0.878 336 G HN 1.323 nan 8.290 nan 0.000 0.542 337 V N 1.045 120.885 119.914 -0.123 0.000 2.715 337 V HA 0.588 4.708 4.120 -0.000 0.000 0.310 337 V C -0.477 175.630 176.094 0.022 0.000 1.054 337 V CA -1.604 60.689 62.300 -0.011 0.000 0.928 337 V CB 2.132 33.944 31.823 -0.019 0.000 1.007 337 V HN 0.611 nan 8.190 nan 0.000 0.437 338 N N 3.501 122.305 118.700 0.174 0.000 2.419 338 N HA 0.389 5.129 4.740 -0.000 0.000 0.264 338 N C -0.830 174.841 175.510 0.268 0.000 1.031 338 N CA -0.129 53.101 53.050 0.299 0.000 0.951 338 N CB 1.750 40.434 38.487 0.329 0.000 1.101 338 N HN 0.821 nan 8.380 nan 0.000 0.488 339 Q N 1.490 121.395 119.800 0.176 0.000 2.337 339 Q HA 0.341 4.681 4.340 -0.000 0.000 0.266 339 Q C -1.192 174.498 176.000 -0.515 0.000 1.023 339 Q CA -0.698 54.973 55.803 -0.220 0.000 0.829 339 Q CB 1.147 29.655 28.738 -0.382 0.000 1.306 339 Q HN 0.451 nan 8.270 nan 0.000 0.449 340 N N 2.681 120.757 118.700 -1.040 0.000 2.408 340 N HA 0.413 5.153 4.740 -0.000 0.000 0.280 340 N C -1.815 173.005 175.510 -1.150 0.000 1.002 340 N CA -0.190 52.003 53.050 -1.428 0.000 0.907 340 N CB 0.473 37.703 38.487 -2.094 0.000 1.161 340 N HN 0.409 nan 8.380 nan 0.000 0.488 341 F N 2.700 122.079 119.950 -0.951 0.000 2.402 341 F HA 0.409 4.936 4.527 -0.000 0.000 0.355 341 F C -0.141 175.327 175.800 -0.554 0.000 1.123 341 F CA -0.862 56.647 58.000 -0.819 0.000 1.021 341 F CB 1.398 39.627 39.000 -1.286 0.000 1.160 341 F HN 0.056 nan 8.300 nan 0.000 0.451 342 V N 5.373 125.176 119.914 -0.186 0.000 2.398 342 V HA 0.377 4.497 4.120 -0.000 0.000 0.286 342 V C -0.163 175.931 176.094 0.001 0.000 1.026 342 V CA -0.811 61.443 62.300 -0.076 0.000 0.868 342 V CB 1.612 33.360 31.823 -0.126 0.000 0.982 342 V HN 0.499 nan 8.190 nan 0.000 0.443 343 L N 5.421 126.678 121.223 0.057 0.000 2.257 343 L HA 0.497 4.837 4.340 -0.000 0.000 0.290 343 L C 0.244 177.141 176.870 0.045 0.000 1.044 343 L CA 0.015 54.895 54.840 0.066 0.000 0.810 343 L CB 0.728 42.846 42.059 0.098 0.000 1.193 343 L HN 0.610 nan 8.230 nan 0.000 0.425 344 Q N 2.051 121.869 119.800 0.031 0.000 2.214 344 Q HA 0.296 4.636 4.340 -0.000 0.000 0.251 344 Q C -0.029 175.986 176.000 0.025 0.000 0.936 344 Q CA -0.661 55.155 55.803 0.022 0.000 0.894 344 Q CB 1.268 30.012 28.738 0.010 0.000 1.252 344 Q HN 0.595 nan 8.270 nan 0.000 0.448 345 N N -0.292 118.421 118.700 0.022 0.000 2.721 345 N HA -0.213 4.527 4.740 -0.000 0.000 0.249 345 N C -0.710 174.815 175.510 0.025 0.000 1.072 345 N CA 0.581 53.643 53.050 0.021 0.000 0.710 345 N CB -0.747 37.751 38.487 0.017 0.000 0.993 345 N HN 0.752 nan 8.380 nan 0.000 0.547 346 G N -1.293 107.525 108.800 0.030 0.000 2.498 346 G HA2 0.504 4.464 3.960 -0.000 0.000 0.301 346 G HA3 0.504 4.464 3.960 -0.000 0.000 0.301 346 G C -1.162 173.761 174.900 0.039 0.000 1.577 346 G CA -0.162 44.958 45.100 0.033 0.000 0.868 346 G HN 0.421 nan 8.290 nan 0.000 0.599 347 S N -0.409 115.312 115.700 0.034 0.000 2.536 347 S HA 0.976 5.446 4.470 -0.000 0.000 0.298 347 S C 0.075 174.694 174.600 0.032 0.000 1.083 347 S CA -0.076 58.145 58.200 0.035 0.000 0.995 347 S CB 2.243 65.459 63.200 0.027 0.000 1.058 347 S HN 2.212 nan 8.310 nan 0.000 0.488 348 A N 1.147 123.986 122.820 0.031 0.000 2.504 348 A HA 0.935 5.255 4.320 -0.000 0.000 0.285 348 A C 0.425 178.010 177.584 0.002 0.000 1.261 348 A CA -0.141 51.907 52.037 0.019 0.000 0.741 348 A CB 0.820 19.835 19.000 0.024 0.000 1.327 348 A HN 1.502 nan 8.150 nan 0.000 0.441 349 S N -0.458 115.232 115.700 -0.017 0.000 3.889 349 S HA 0.252 4.721 4.470 -0.000 0.000 0.185 349 S C 0.239 174.805 174.600 -0.057 0.000 0.937 349 S CA 0.501 58.686 58.200 -0.026 0.000 0.985 349 S CB -0.638 62.555 63.200 -0.013 0.000 1.299 349 S HN 0.987 nan 8.310 nan 0.000 0.673 350 N N 0.352 119.018 118.700 -0.057 0.000 2.456 350 N HA 0.571 5.311 4.740 -0.000 0.000 0.296 350 N C -1.547 173.890 175.510 -0.123 0.000 1.102 350 N CA -0.522 52.481 53.050 -0.079 0.000 0.924 350 N CB 1.997 40.459 38.487 -0.042 0.000 1.186 350 N HN 0.309 nan 8.380 nan 0.000 0.492 351 V N 1.948 121.753 119.914 -0.182 0.000 2.483 351 V HA 0.464 4.584 4.120 -0.000 0.000 0.297 351 V C -0.306 175.718 176.094 -0.116 0.000 1.027 351 V CA -0.724 61.443 62.300 -0.222 0.000 0.855 351 V CB 1.172 32.653 31.823 -0.570 0.000 0.995 351 V HN 0.789 nan 8.190 nan 0.000 0.424 352 S N 4.352 120.027 115.700 -0.042 0.000 2.722 352 S HA 0.919 5.389 4.470 -0.000 0.000 0.292 352 S C -0.305 174.231 174.600 -0.107 0.000 1.135 352 S CA -0.902 57.228 58.200 -0.117 0.000 1.003 352 S CB 1.657 64.807 63.200 -0.083 0.000 1.067 352 S HN 0.910 nan 8.310 nan 0.000 0.546 353 R N -0.398 119.833 120.500 -0.447 0.000 2.664 353 R HA 0.484 4.824 4.340 -0.000 0.000 0.266 353 R C -2.180 173.784 176.300 -0.559 0.000 1.046 353 R CA -0.925 54.969 56.100 -0.343 0.000 0.885 353 R CB 0.968 31.045 30.300 -0.371 0.000 1.254 353 R HN 0.588 nan 8.270 nan 0.000 0.465 354 W N 2.013 123.173 121.300 -0.233 0.000 2.915 354 W HA 0.557 5.217 4.660 -0.000 0.000 0.337 354 W C -0.998 175.485 176.519 -0.060 0.000 1.102 354 W CA -1.032 56.237 57.345 -0.127 0.000 1.224 354 W CB 2.232 31.639 29.460 -0.089 0.000 1.416 354 W HN 0.321 nan 8.180 nan 0.000 0.503 355 I N 1.446 122.120 120.570 0.172 0.000 2.569 355 I HA 0.433 4.603 4.170 -0.000 0.000 0.296 355 I C 0.041 176.256 176.117 0.164 0.000 1.028 355 I CA -0.350 61.035 61.300 0.142 0.000 1.082 355 I CB 2.290 40.301 38.000 0.018 0.000 1.264 355 I HN 0.060 nan 8.210 nan 0.000 0.429 356 T N 3.848 118.492 114.554 0.149 0.000 2.848 356 T HA 0.748 5.097 4.350 -0.000 0.000 0.285 356 T C -0.456 174.192 174.700 -0.087 0.000 0.995 356 T CA -0.685 61.438 62.100 0.039 0.000 0.970 356 T CB 1.397 70.402 68.868 0.227 0.000 0.976 356 T HN 0.762 nan 8.240 nan 0.000 0.441 357 S N 0.726 116.174 115.700 -0.420 0.000 2.880 357 S HA 0.501 4.971 4.470 -0.000 0.000 0.308 357 S C 1.575 175.391 174.600 -1.306 0.000 1.195 357 S CA -0.149 57.716 58.200 -0.558 0.000 0.866 357 S CB 0.712 63.796 63.200 -0.193 0.000 1.254 357 S HN 0.605 nan 8.310 nan 0.000 0.571 358 S N 1.296 116.355 115.700 -1.069 0.000 2.387 358 S HA -0.139 4.331 4.470 -0.000 0.000 0.230 358 S C 1.535 175.824 174.600 -0.520 0.000 1.035 358 S CA 1.675 59.329 58.200 -0.910 0.000 1.014 358 S CB -1.040 62.006 63.200 -0.257 0.000 0.836 358 S HN 1.212 nan 8.310 nan 0.000 0.466 359 S N 0.185 115.659 115.700 -0.377 0.000 2.540 359 S HA 0.385 4.855 4.470 -0.000 0.000 0.222 359 S C 0.482 174.946 174.600 -0.226 0.000 1.008 359 S CA -0.086 57.975 58.200 -0.231 0.000 0.939 359 S CB 0.177 63.290 63.200 -0.146 0.000 0.865 359 S HN 0.723 nan 8.310 nan 0.000 0.499 360 S N 1.489 117.015 115.700 -0.290 0.000 2.569 360 S HA 0.698 5.168 4.470 -0.000 0.000 0.280 360 S C -1.658 172.740 174.600 -0.337 0.000 1.111 360 S CA -0.892 57.158 58.200 -0.250 0.000 0.887 360 S CB 1.318 64.417 63.200 -0.169 0.000 1.095 360 S HN 0.101 nan 8.310 nan 0.000 0.476 361 N N 1.578 120.049 118.700 -0.381 0.000 2.407 361 N HA 0.396 5.136 4.740 -0.000 0.000 0.277 361 N C -0.332 174.941 175.510 -0.394 0.000 0.995 361 N CA -0.709 51.948 53.050 -0.656 0.000 0.903 361 N CB 1.192 38.867 38.487 -1.353 0.000 1.218 361 N HN 0.847 nan 8.380 nan 0.000 0.487 362 L N 0.561 121.686 121.223 -0.162 0.000 3.965 362 L HA -0.290 4.050 4.340 -0.000 0.000 0.476 362 L C 0.275 177.282 176.870 0.228 0.000 1.201 362 L CA 0.738 55.623 54.840 0.076 0.000 0.710 362 L CB -0.780 41.319 42.059 0.067 0.000 1.509 362 L HN 0.643 nan 8.230 nan 0.000 0.815 363 Q N 1.966 121.846 119.800 0.132 0.000 2.307 363 Q HA 0.441 4.780 4.340 -0.000 0.000 0.262 363 Q C -2.284 173.683 176.000 -0.055 0.000 0.961 363 Q CA -1.956 53.881 55.803 0.056 0.000 0.882 363 Q CB 1.822 30.537 28.738 -0.038 0.000 1.264 363 Q HN 0.033 nan 8.270 nan 0.000 0.446 364 P HA 0.014 nan 4.420 nan 0.000 0.264 364 P C -0.463 176.641 177.300 -0.328 0.000 1.183 364 P CA 0.271 63.044 63.100 -0.545 0.000 0.763 364 P CB 0.713 32.160 31.700 -0.422 0.000 0.807 365 G N 1.597 110.181 108.800 -0.360 0.000 2.613 365 G HA2 0.549 4.509 3.960 -0.000 0.000 0.303 365 G HA3 0.549 4.509 3.960 -0.000 0.000 0.303 365 G C -0.506 174.286 174.900 -0.180 0.000 1.312 365 G CA -0.521 44.462 45.100 -0.194 0.000 1.036 365 G HN 0.525 nan 8.290 nan 0.000 0.513 366 T N -0.532 113.967 114.554 -0.091 0.000 2.918 366 T HA 0.214 4.564 4.350 -0.000 0.000 0.302 366 T C 0.378 175.034 174.700 -0.074 0.000 1.045 366 T CA -0.642 61.415 62.100 -0.072 0.000 1.114 366 T CB 0.634 69.487 68.868 -0.025 0.000 0.965 366 T HN 0.316 nan 8.240 nan 0.000 0.540 367 N N 1.468 120.117 118.700 -0.085 0.000 2.416 367 N HA 0.389 5.129 4.740 -0.000 0.000 0.246 367 N C -0.427 175.059 175.510 -0.039 0.000 1.260 367 N CA -0.201 52.802 53.050 -0.079 0.000 0.897 367 N CB 0.054 38.495 38.487 -0.076 0.000 1.110 367 N HN 0.606 nan 8.380 nan 0.000 0.439 368 L N 0.035 121.222 121.223 -0.061 0.000 2.350 368 L HA 0.581 4.921 4.340 -0.000 0.000 0.260 368 L C -0.135 176.675 176.870 -0.100 0.000 1.015 368 L CA -0.836 53.977 54.840 -0.044 0.000 0.821 368 L CB 2.257 44.304 42.059 -0.020 0.000 1.370 368 L HN 0.375 nan 8.230 nan 0.000 0.416 369 T N -0.055 114.472 114.554 -0.046 0.000 2.887 369 T HA 0.511 4.861 4.350 -0.000 0.000 0.288 369 T C -0.469 174.216 174.700 -0.025 0.000 1.021 369 T CA -0.594 61.475 62.100 -0.052 0.000 1.000 369 T CB 2.325 71.180 68.868 -0.020 0.000 1.034 369 T HN 0.181 nan 8.240 nan 0.000 0.467 370 V N 2.731 122.621 119.914 -0.040 0.000 2.432 370 V HA 0.280 4.400 4.120 -0.000 0.000 0.271 370 V C 0.297 176.361 176.094 -0.051 0.000 1.046 370 V CA -0.489 61.808 62.300 -0.006 0.000 0.945 370 V CB 1.004 32.833 31.823 0.010 0.000 0.992 370 V HN 1.025 nan 8.190 nan 0.000 0.471 371 S N 4.753 120.360 115.700 -0.154 0.000 2.464 371 S HA 0.593 5.063 4.470 -0.000 0.000 0.313 371 S C 1.061 175.514 174.600 -0.245 0.000 1.078 371 S CA 0.166 58.241 58.200 -0.208 0.000 1.096 371 S CB 0.677 63.718 63.200 -0.265 0.000 1.032 371 S HN 1.415 nan 8.310 nan 0.000 0.498 372 G N 4.519 113.274 108.800 -0.075 0.000 2.889 372 G HA2 -0.383 3.576 3.960 -0.000 0.000 0.308 372 G HA3 -0.383 3.576 3.960 -0.000 0.000 0.308 372 G C 0.287 175.196 174.900 0.014 0.000 1.248 372 G CA 0.565 45.661 45.100 -0.006 0.000 0.982 372 G HN 0.843 nan 8.290 nan 0.000 0.571 373 N N 1.131 119.870 118.700 0.065 0.000 2.282 373 N HA 0.460 5.200 4.740 -0.000 0.000 0.240 373 N C 0.061 175.664 175.510 0.154 0.000 1.182 373 N CA 0.792 53.899 53.050 0.096 0.000 0.874 373 N CB 0.272 38.814 38.487 0.091 0.000 1.126 373 N HN 1.276 nan 8.380 nan 0.000 0.516 374 H N -1.997 117.114 119.070 0.068 0.000 2.966 374 H HA 0.710 5.266 4.556 -0.000 0.000 0.330 374 H C -1.421 174.008 175.328 0.168 0.000 1.292 374 H CA -1.528 54.532 56.048 0.020 0.000 1.127 374 H CB 1.010 30.695 29.762 -0.129 0.000 1.863 374 H HN -0.023 nan 8.280 nan 0.000 0.543 375 F N -1.877 118.113 119.950 0.065 0.000 2.650 375 F HA 0.538 5.064 4.527 -0.000 0.000 0.310 375 F C -2.136 173.725 175.800 0.102 0.000 1.112 375 F CA -1.561 56.482 58.000 0.073 0.000 0.986 375 F CB 0.870 39.869 39.000 -0.003 0.000 1.285 375 F HN 0.580 nan 8.300 nan 0.000 0.440 376 W N 2.459 123.917 121.300 0.264 0.000 2.381 376 W HA 0.782 5.442 4.660 -0.000 0.000 0.329 376 W C -0.289 176.412 176.519 0.304 0.000 1.157 376 W CA -0.295 57.159 57.345 0.181 0.000 1.240 376 W CB 1.937 31.487 29.460 0.150 0.000 1.199 376 W HN 0.879 nan 8.180 nan 0.000 0.579 377 A N 1.770 124.910 122.820 0.534 0.000 2.549 377 A HA 0.465 4.785 4.320 -0.000 0.000 0.297 377 A C -1.996 175.888 177.584 0.499 0.000 1.061 377 A CA -0.790 51.567 52.037 0.534 0.000 0.690 377 A CB 1.092 20.432 19.000 0.567 0.000 1.287 377 A HN 0.698 nan 8.150 nan 0.000 0.402 378 H N 1.354 120.631 119.070 0.345 0.000 2.527 378 H HA 0.641 5.197 4.556 -0.000 0.000 0.321 378 H C -1.054 174.434 175.328 0.267 0.000 1.087 378 H CA -0.311 55.893 56.048 0.259 0.000 1.337 378 H CB 0.664 30.532 29.762 0.176 0.000 1.440 378 H HN 0.472 nan 8.280 nan 0.000 0.490 379 L N 8.463 129.488 121.223 -0.329 0.000 2.283 379 L HA 0.349 4.689 4.340 -0.000 0.000 0.281 379 L C -2.223 174.439 176.870 -0.348 0.000 1.033 379 L CA -2.220 52.522 54.840 -0.164 0.000 0.848 379 L CB 1.129 43.198 42.059 0.016 0.000 1.226 379 L HN 0.579 nan 8.230 nan 0.000 0.429 380 P HA -0.063 nan 4.420 nan 0.000 0.269 380 P C -0.101 177.216 177.300 0.028 0.000 1.205 380 P CA -0.055 63.050 63.100 0.009 0.000 0.780 380 P CB 0.571 32.337 31.700 0.109 0.000 0.858 381 A N 2.560 125.431 122.820 0.085 0.000 2.483 381 A HA 0.044 4.364 4.320 -0.000 0.000 0.238 381 A C 0.412 178.085 177.584 0.148 0.000 1.070 381 A CA -0.105 51.988 52.037 0.094 0.000 0.770 381 A CB -0.567 18.495 19.000 0.102 0.000 1.008 381 A HN 0.630 nan 8.150 nan 0.000 0.497 382 Q N -0.418 119.470 119.800 0.147 0.000 2.402 382 Q HA -0.185 4.155 4.340 -0.000 0.000 0.356 382 Q C 0.130 176.357 176.000 0.378 0.000 1.344 382 Q CA 1.373 57.304 55.803 0.213 0.000 1.062 382 Q CB -2.154 26.745 28.738 0.268 0.000 1.268 382 Q HN 1.213 nan 8.270 nan 0.000 0.383 383 S N -2.521 113.320 115.700 0.236 0.000 2.570 383 S HA 0.778 5.248 4.470 -0.000 0.000 0.286 383 S C -0.575 174.095 174.600 0.116 0.000 1.099 383 S CA -0.705 57.636 58.200 0.236 0.000 0.913 383 S CB 3.181 66.457 63.200 0.127 0.000 1.085 383 S HN 0.267 nan 8.310 nan 0.000 0.480 384 V N 2.144 122.079 119.914 0.035 0.000 2.448 384 V HA 0.735 4.855 4.120 -0.000 0.000 0.295 384 V C -0.793 175.110 176.094 -0.319 0.000 1.025 384 V CA 0.066 62.243 62.300 -0.205 0.000 0.859 384 V CB 1.557 33.151 31.823 -0.381 0.000 0.988 384 V HN 1.146 nan 8.190 nan 0.000 0.431 385 T N 4.506 118.927 114.554 -0.221 0.000 2.856 385 T HA 0.509 4.859 4.350 -0.000 0.000 0.283 385 T C -0.373 174.158 174.700 -0.281 0.000 1.008 385 T CA -0.364 61.587 62.100 -0.249 0.000 0.997 385 T CB 1.559 70.153 68.868 -0.457 0.000 0.992 385 T HN 0.717 nan 8.240 nan 0.000 0.454 386 T N 3.210 117.599 114.554 -0.274 0.000 2.772 386 T HA 0.517 4.867 4.350 -0.000 0.000 0.288 386 T C -0.557 173.841 174.700 -0.504 0.000 0.994 386 T CA -0.449 61.390 62.100 -0.434 0.000 0.951 386 T CB -0.026 68.337 68.868 -0.843 0.000 0.933 386 T HN 0.322 nan 8.240 nan 0.000 0.447 387 F N 1.941 121.826 119.950 -0.108 0.000 2.396 387 F HA 0.512 5.039 4.527 -0.000 0.000 0.343 387 F C 0.382 176.171 175.800 -0.019 0.000 1.104 387 F CA -0.960 56.996 58.000 -0.073 0.000 1.161 387 F CB 0.880 39.804 39.000 -0.126 0.000 1.146 387 F HN 0.147 nan 8.300 nan 0.000 0.522 388 V N 4.359 124.413 119.914 0.233 0.000 2.378 388 V HA 0.375 4.494 4.120 -0.000 0.000 0.288 388 V C -0.551 175.629 176.094 0.143 0.000 1.016 388 V CA -0.769 61.673 62.300 0.238 0.000 0.840 388 V CB 1.540 33.587 31.823 0.374 0.000 0.994 388 V HN 0.512 nan 8.190 nan 0.000 0.431 389 V N 5.043 125.022 119.914 0.108 0.000 2.370 389 V HA 0.384 4.503 4.120 -0.000 0.000 0.283 389 V C 0.100 176.226 176.094 0.054 0.000 1.023 389 V CA -0.834 61.480 62.300 0.025 0.000 0.857 389 V CB 1.494 33.326 31.823 0.015 0.000 0.985 389 V HN 0.920 nan 8.190 nan 0.000 0.443 390 N N 4.275 122.992 118.700 0.029 0.000 2.499 390 N HA 0.535 5.275 4.740 -0.000 0.000 0.281 390 N C -0.108 175.416 175.510 0.023 0.000 1.098 390 N CA -0.619 52.453 53.050 0.036 0.000 0.979 390 N CB 1.235 39.741 38.487 0.032 0.000 1.121 390 N HN 0.586 nan 8.380 nan 0.000 0.466 391 R N 0.000 120.518 120.500 0.029 0.000 2.786 391 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 391 R CA 0.000 56.114 56.100 0.024 0.000 0.921 391 R CB 0.000 30.315 30.300 0.025 0.000 0.687 391 R HN 0.000 nan 8.270 nan 0.000 0.535