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 2pdf_1_A DATA FIRST_RESID 2 DATA SEQUENCE SRILLNNGAK MPILGLGTWK SPPGQVTEAV KVAIDVGYRH IDCAHVYQNE DATA SEQUENCE NEVGVAIQEK LREQVVKREE LFIVSKLWCT YHEKGLVKGA CQKTLSDLKL DATA SEQUENCE DYLDLYLIHW PTGFKPGKEF FPLDESGNVV PSDTNILDTW AAMEELVDEG DATA SEQUENCE LVKAIGISNF NHLQVEMILN KPGLKYKPAV NQIECHPYLT QEKLIQYCQS DATA SEQUENCE KGIVVTAYSP LGSPDRPWAK PEDPSLLEDP RIKAIAAKHN KTTAQVLIRF DATA SEQUENCE PMQRNLVVIP KSVTPERIAE NFKVFDFELS SQDMTTLLSY NRNWRVCAPL DATA SEQUENCE SCTSHKDYPF HEEF 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.624 174.600 0.040 0.000 1.055 2 S CA 0.000 58.214 58.200 0.024 0.000 1.107 2 S CB 0.000 63.106 63.200 -0.157 0.000 0.593 3 R N 0.407 120.909 120.500 0.003 0.000 2.807 3 R HA 0.765 5.235 4.340 0.216 0.000 0.276 3 R C -1.523 174.754 176.300 -0.038 0.000 0.979 3 R CA -0.714 55.370 56.100 -0.027 0.000 0.928 3 R CB 2.110 32.388 30.300 -0.036 0.000 1.191 3 R HN 0.367 nan 8.270 nan 0.000 0.471 4 I N 2.140 122.667 120.570 -0.070 0.000 2.433 4 I HA 0.237 4.537 4.170 0.216 0.000 0.292 4 I C -0.947 175.129 176.117 -0.068 0.000 1.001 4 I CA -1.316 59.945 61.300 -0.065 0.000 1.119 4 I CB 1.582 39.540 38.000 -0.071 0.000 1.289 4 I HN 0.467 nan 8.210 nan 0.000 0.438 5 L N 8.377 129.576 121.223 -0.041 0.000 2.361 5 L HA 0.351 4.820 4.340 0.216 0.000 0.278 5 L C -0.916 175.943 176.870 -0.018 0.000 1.113 5 L CA 0.435 55.261 54.840 -0.023 0.000 0.849 5 L CB 0.303 42.354 42.059 -0.013 0.000 1.155 5 L HN 0.502 nan 8.230 nan 0.000 0.452 6 L N 4.840 126.063 121.223 -0.000 0.000 2.439 6 L HA 0.306 4.775 4.340 0.216 0.000 0.259 6 L C 1.358 178.247 176.870 0.032 0.000 1.129 6 L CA -0.292 54.560 54.840 0.021 0.000 0.803 6 L CB 0.753 42.847 42.059 0.059 0.000 1.161 6 L HN 0.778 nan 8.230 nan 0.000 0.462 7 N N 0.201 118.925 118.700 0.040 0.000 2.515 7 N HA -0.113 4.757 4.740 0.216 0.000 0.191 7 N C 0.371 175.922 175.510 0.068 0.000 1.182 7 N CA 0.128 53.205 53.050 0.045 0.000 0.879 7 N CB -0.167 38.345 38.487 0.042 0.000 0.984 7 N HN 0.650 nan 8.380 nan 0.000 0.453 8 N N -0.094 118.649 118.700 0.071 0.000 2.203 8 N HA 0.114 4.984 4.740 0.216 0.000 0.207 8 N C 1.083 176.624 175.510 0.053 0.000 1.130 8 N CA 0.379 53.473 53.050 0.073 0.000 0.861 8 N CB 0.326 38.849 38.487 0.061 0.000 1.005 8 N HN 0.305 nan 8.380 nan 0.000 0.507 9 G N -0.937 107.891 108.800 0.046 0.000 2.199 9 G HA2 -0.182 3.908 3.960 0.216 0.000 0.254 9 G HA3 -0.182 3.908 3.960 0.216 0.000 0.254 9 G C 0.223 175.148 174.900 0.041 0.000 0.982 9 G CA 0.199 45.320 45.100 0.035 0.000 0.632 9 G HN 0.827 nan 8.290 nan 0.000 0.529 10 A N -0.004 122.854 122.820 0.064 0.000 2.279 10 A HA 0.747 5.197 4.320 0.216 0.000 0.303 10 A C 0.275 177.909 177.584 0.083 0.000 1.108 10 A CA -0.312 51.783 52.037 0.097 0.000 0.830 10 A CB 0.779 19.879 19.000 0.167 0.000 1.106 10 A HN 0.177 nan 8.150 nan 0.000 0.493 11 K N 1.175 121.622 120.400 0.079 0.000 2.206 11 K HA 0.408 4.858 4.320 0.216 0.000 0.264 11 K C -1.029 175.508 176.600 -0.105 0.000 0.967 11 K CA -0.146 56.138 56.287 -0.004 0.000 0.844 11 K CB 1.822 34.321 32.500 -0.001 0.000 1.099 11 K HN 0.810 nan 8.250 nan 0.000 0.441 12 M N 4.412 123.814 119.600 -0.329 0.000 2.167 12 M HA 0.310 4.920 4.480 0.216 0.000 0.333 12 M C -2.534 173.498 176.300 -0.445 0.000 1.030 12 M CA -1.878 52.919 55.300 -0.838 0.000 0.963 12 M CB 1.750 33.769 32.600 -0.968 0.000 1.589 12 M HN 0.080 nan 8.290 nan 0.000 0.431 13 P HA 0.016 nan 4.420 nan 0.000 0.267 13 P C 0.566 177.916 177.300 0.085 0.000 1.205 13 P CA 0.128 63.218 63.100 -0.017 0.000 0.765 13 P CB 0.179 31.960 31.700 0.135 0.000 0.828 14 I N 0.990 121.620 120.570 0.101 0.000 3.001 14 I HA 0.046 4.346 4.170 0.216 0.000 0.268 14 I C 0.209 176.410 176.117 0.140 0.000 1.267 14 I CA 1.078 62.434 61.300 0.093 0.000 1.472 14 I CB -0.083 37.944 38.000 0.045 0.000 1.089 14 I HN 0.100 nan 8.210 nan 0.000 0.468 15 L N 2.377 123.731 121.223 0.218 0.000 2.319 15 L HA 0.826 5.296 4.340 0.216 0.000 0.281 15 L C -0.050 176.966 176.870 0.243 0.000 1.005 15 L CA -0.343 54.606 54.840 0.183 0.000 0.828 15 L CB 0.996 43.138 42.059 0.139 0.000 1.227 15 L HN 0.148 nan 8.230 nan 0.000 0.415 16 G N 3.612 112.452 108.800 0.067 0.000 2.685 16 G HA2 0.557 4.647 3.960 0.216 0.000 0.298 16 G HA3 0.557 4.647 3.960 0.216 0.000 0.298 16 G C -1.847 173.146 174.900 0.155 0.000 1.277 16 G CA -0.741 44.294 45.100 -0.110 0.000 0.986 16 G HN 0.527 nan 8.290 nan 0.000 0.487 17 L N 1.252 122.546 121.223 0.118 0.000 2.264 17 L HA 0.692 5.162 4.340 0.216 0.000 0.289 17 L C 0.785 177.666 176.870 0.018 0.000 1.044 17 L CA -0.277 54.577 54.840 0.023 0.000 0.807 17 L CB 0.864 42.798 42.059 -0.209 0.000 1.192 17 L HN 0.622 nan 8.230 nan 0.000 0.425 18 G N 1.906 110.737 108.800 0.051 0.000 2.476 18 G HA2 0.440 4.530 3.960 0.216 0.000 0.269 18 G HA3 0.440 4.530 3.960 0.216 0.000 0.269 18 G C 0.362 175.295 174.900 0.056 0.000 1.195 18 G CA 0.304 45.458 45.100 0.089 0.000 0.843 18 G HN 0.783 nan 8.290 nan 0.000 0.545 19 T N -2.869 111.740 114.554 0.091 0.000 3.130 19 T HA 0.058 4.538 4.350 0.216 0.000 0.288 19 T C 0.024 174.697 174.700 -0.045 0.000 0.936 19 T CA -0.512 61.627 62.100 0.066 0.000 0.897 19 T CB -0.143 68.827 68.868 0.170 0.000 1.178 19 T HN 0.462 nan 8.240 nan 0.000 0.543 20 W N 3.956 124.926 121.300 -0.550 0.000 2.303 20 W HA 0.474 5.259 4.660 0.208 0.000 0.318 20 W C 0.403 176.702 176.519 -0.367 0.000 1.362 20 W CA -0.481 56.327 57.345 -0.896 0.000 1.234 20 W CB 0.056 28.817 29.460 -1.165 0.000 1.248 20 W HN 0.408 nan 8.180 nan 0.000 0.546 21 K N 2.422 122.545 120.400 -0.462 0.000 3.470 21 K HA -0.166 4.284 4.320 0.216 0.000 0.305 21 K C 0.029 176.489 176.600 -0.234 0.000 1.363 21 K CA 0.857 56.870 56.287 -0.458 0.000 0.927 21 K CB -1.920 30.126 32.500 -0.757 0.000 1.355 21 K HN 0.354 nan 8.250 nan 0.000 0.466 22 S N 2.290 117.908 115.700 -0.137 0.000 2.416 22 S HA 0.266 4.866 4.470 0.216 0.000 0.287 22 S C -2.140 172.440 174.600 -0.033 0.000 1.139 22 S CA -1.005 57.148 58.200 -0.078 0.000 1.058 22 S CB 0.746 63.918 63.200 -0.048 0.000 0.967 22 S HN 0.000 nan 8.310 nan 0.000 0.495 23 P HA 0.159 nan 4.420 nan 0.000 0.269 23 P C -1.970 175.333 177.300 0.004 0.000 1.215 23 P CA -1.347 61.746 63.100 -0.012 0.000 0.780 23 P CB 0.055 31.742 31.700 -0.021 0.000 0.898 24 P HA -0.150 nan 4.420 nan 0.000 0.219 24 P C 1.579 178.884 177.300 0.010 0.000 1.146 24 P CA 1.706 64.819 63.100 0.022 0.000 0.808 24 P CB -0.473 31.245 31.700 0.031 0.000 0.779 25 G N -0.242 108.560 108.800 0.004 0.000 2.503 25 G HA2 -0.267 3.823 3.960 0.216 0.000 0.221 25 G HA3 -0.267 3.823 3.960 0.216 0.000 0.221 25 G C 1.513 176.408 174.900 -0.008 0.000 1.131 25 G CA 0.968 46.067 45.100 -0.003 0.000 0.756 25 G HN 0.295 nan 8.290 nan 0.000 0.572 26 Q N -1.435 118.357 119.800 -0.013 0.000 2.179 26 Q HA 0.219 4.689 4.340 0.216 0.000 0.244 26 Q C 2.217 178.204 176.000 -0.022 0.000 0.808 26 Q CA -0.063 55.728 55.803 -0.020 0.000 0.955 26 Q CB 0.631 29.352 28.738 -0.029 0.000 1.141 26 Q HN 0.348 nan 8.270 nan 0.000 0.485 27 V N 1.022 120.928 119.914 -0.013 0.000 2.719 27 V HA -0.139 4.111 4.120 0.216 0.000 0.252 27 V C 1.826 177.911 176.094 -0.015 0.000 1.065 27 V CA 2.024 64.315 62.300 -0.014 0.000 1.086 27 V CB -0.074 31.753 31.823 0.007 0.000 0.700 27 V HN 0.304 nan 8.190 nan 0.000 0.467 28 T N 0.100 114.648 114.554 -0.009 0.000 2.708 28 T HA -0.152 4.328 4.350 0.216 0.000 0.266 28 T C 1.815 176.503 174.700 -0.021 0.000 1.037 28 T CA 1.682 63.776 62.100 -0.010 0.000 1.146 28 T CB -0.218 68.647 68.868 -0.004 0.000 0.865 28 T HN 0.460 nan 8.240 nan 0.000 0.435 29 E N 1.313 121.500 120.200 -0.022 0.000 2.077 29 E HA -0.016 4.464 4.350 0.216 0.000 0.193 29 E C 2.548 179.122 176.600 -0.042 0.000 0.989 29 E CA 1.181 57.565 56.400 -0.027 0.000 0.800 29 E CB -0.766 28.921 29.700 -0.022 0.000 0.746 29 E HN 0.502 nan 8.360 nan 0.000 0.452 30 A N 0.935 123.725 122.820 -0.051 0.000 1.908 30 A HA -0.170 4.280 4.320 0.216 0.000 0.218 30 A C 2.621 180.137 177.584 -0.114 0.000 1.181 30 A CA 1.778 53.766 52.037 -0.082 0.000 0.627 30 A CB -0.713 18.237 19.000 -0.083 0.000 0.818 30 A HN 0.157 nan 8.150 nan 0.000 0.445 31 V N -0.251 119.611 119.914 -0.087 0.000 2.358 31 V HA -0.235 4.015 4.120 0.216 0.000 0.246 31 V C 2.438 178.486 176.094 -0.077 0.000 1.047 31 V CA 2.298 64.544 62.300 -0.091 0.000 1.035 31 V CB -0.648 31.147 31.823 -0.047 0.000 0.658 31 V HN 0.537 nan 8.190 nan 0.000 0.452 32 K N -0.166 120.202 120.400 -0.053 0.000 2.026 32 K HA -0.139 4.311 4.320 0.216 0.000 0.208 32 K C 2.059 178.632 176.600 -0.044 0.000 1.048 32 K CA 1.502 57.766 56.287 -0.038 0.000 0.929 32 K CB -0.415 32.069 32.500 -0.026 0.000 0.713 32 K HN 0.307 nan 8.250 nan 0.000 0.439 33 V N 1.250 121.132 119.914 -0.053 0.000 2.343 33 V HA -0.268 3.982 4.120 0.216 0.000 0.247 33 V C 2.301 178.356 176.094 -0.065 0.000 1.051 33 V CA 1.992 64.264 62.300 -0.047 0.000 1.036 33 V CB -0.747 31.052 31.823 -0.041 0.000 0.654 33 V HN 0.381 nan 8.190 nan 0.000 0.451 34 A N 0.177 122.904 122.820 -0.155 0.000 1.883 34 A HA -0.226 4.224 4.320 0.216 0.000 0.217 34 A C 2.191 179.742 177.584 -0.054 0.000 1.186 34 A CA 2.221 54.094 52.037 -0.273 0.000 0.624 34 A CB -0.603 18.006 19.000 -0.650 0.000 0.822 34 A HN 0.513 nan 8.150 nan 0.000 0.444 35 I N -0.196 120.339 120.570 -0.059 0.000 2.226 35 I HA -0.239 4.061 4.170 0.216 0.000 0.245 35 I C 1.822 177.922 176.117 -0.028 0.000 1.100 35 I CA 1.482 62.769 61.300 -0.022 0.000 1.374 35 I CB -0.546 37.445 38.000 -0.014 0.000 1.057 35 I HN 0.259 nan 8.210 nan 0.000 0.413 36 D N 0.562 120.948 120.400 -0.024 0.000 2.149 36 D HA -0.139 4.631 4.640 0.216 0.000 0.198 36 D C 2.100 178.389 176.300 -0.018 0.000 0.990 36 D CA 1.613 55.604 54.000 -0.015 0.000 0.839 36 D CB -0.208 40.588 40.800 -0.007 0.000 0.948 36 D HN 0.377 nan 8.370 nan 0.000 0.460 37 V N -3.608 116.293 119.914 -0.022 0.000 3.649 37 V HA 0.514 4.764 4.120 0.216 0.000 0.275 37 V C 1.358 177.326 176.094 -0.210 0.000 1.281 37 V CA 0.840 63.121 62.300 -0.032 0.000 1.143 37 V CB 0.267 32.121 31.823 0.052 0.000 0.892 37 V HN 0.238 nan 8.190 nan 0.000 0.441 38 G N -1.384 107.228 108.800 -0.314 0.000 2.227 38 G HA2 -0.174 3.915 3.960 0.216 0.000 0.168 38 G HA3 -0.174 3.915 3.960 0.216 0.000 0.168 38 G C -0.302 174.197 174.900 -0.669 0.000 1.006 38 G CA -0.174 44.650 45.100 -0.461 0.000 0.684 38 G HN 0.477 nan 8.290 nan 0.000 0.489 39 Y N 0.979 120.822 120.300 -0.761 0.000 2.497 39 Y HA 0.548 5.221 4.550 0.204 0.000 0.334 39 Y C 1.747 177.594 175.900 -0.088 0.000 1.199 39 Y CA -0.129 57.750 58.100 -0.368 0.000 1.425 39 Y CB 0.647 38.989 38.460 -0.197 0.000 1.291 39 Y HN -0.007 nan 8.280 nan 0.000 0.562 40 R N 0.478 121.108 120.500 0.217 0.000 2.487 40 R HA 0.058 4.528 4.340 0.216 0.000 0.272 40 R C -0.465 176.023 176.300 0.312 0.000 0.928 40 R CA -0.012 56.214 56.100 0.211 0.000 1.077 40 R CB 0.154 30.556 30.300 0.170 0.000 1.265 40 R HN 0.774 nan 8.270 nan 0.000 0.537 41 H N 0.817 120.034 119.070 0.245 0.000 2.505 41 H HA 0.426 5.080 4.556 0.164 0.000 0.338 41 H C -0.912 174.564 175.328 0.246 0.000 1.057 41 H CA -0.620 55.592 56.048 0.273 0.000 1.202 41 H CB 1.127 31.030 29.762 0.235 0.000 1.466 41 H HN -0.192 nan 8.280 nan 0.000 0.499 42 I N 4.521 125.342 120.570 0.419 0.000 2.466 42 I HA 0.092 4.392 4.170 0.216 0.000 0.289 42 I C -0.534 175.751 176.117 0.279 0.000 1.026 42 I CA -0.580 60.850 61.300 0.216 0.000 1.078 42 I CB 1.521 39.601 38.000 0.134 0.000 1.249 42 I HN 0.741 nan 8.210 nan 0.000 0.429 43 D N 5.126 125.634 120.400 0.181 0.000 2.274 43 D HA 0.538 5.308 4.640 0.216 0.000 0.239 43 D C -0.823 175.624 176.300 0.244 0.000 1.104 43 D CA 0.126 54.264 54.000 0.231 0.000 0.840 43 D CB 1.041 41.964 40.800 0.205 0.000 1.100 43 D HN 0.505 nan 8.370 nan 0.000 0.477 44 C N 2.783 122.202 119.300 0.197 0.000 2.973 44 C HA 1.039 5.629 4.460 0.216 0.000 0.329 44 C C -0.471 174.457 174.990 -0.102 0.000 1.327 44 C CA -0.567 58.548 59.018 0.162 0.000 1.632 44 C CB 1.047 28.849 27.740 0.104 0.000 2.098 44 C HN 0.805 nan 8.230 nan 0.000 0.469 45 A N -0.722 121.898 122.820 -0.333 0.000 2.577 45 A HA 0.563 5.013 4.320 0.216 0.000 0.297 45 A C -0.051 177.352 177.584 -0.302 0.000 1.060 45 A CA -0.254 51.442 52.037 -0.569 0.000 0.697 45 A CB 0.180 18.337 19.000 -1.405 0.000 1.281 45 A HN 1.073 nan 8.150 nan 0.000 0.402 46 H N 1.719 120.681 119.070 -0.179 0.000 2.353 46 H HA -0.139 4.544 4.556 0.212 0.000 0.298 46 H C 1.648 176.822 175.328 -0.255 0.000 1.103 46 H CA 3.185 59.167 56.048 -0.109 0.000 1.293 46 H CB 0.266 30.015 29.762 -0.022 0.000 1.372 46 H HN 0.504 nan 8.280 nan 0.000 0.501 47 V N 0.272 119.819 119.914 -0.612 0.000 3.026 47 V HA -0.216 4.034 4.120 0.216 0.000 0.265 47 V C 1.151 177.056 176.094 -0.315 0.000 1.121 47 V CA 1.375 63.049 62.300 -1.044 0.000 1.142 47 V CB -0.809 30.098 31.823 -1.527 0.000 0.730 47 V HN 0.518 nan 8.190 nan 0.000 0.503 48 Y N 0.011 120.221 120.300 -0.150 0.000 2.546 48 Y HA 0.181 4.831 4.550 0.167 0.000 0.287 48 Y C 1.727 177.658 175.900 0.050 0.000 1.158 48 Y CA -0.391 57.740 58.100 0.051 0.000 1.307 48 Y CB -0.813 37.733 38.460 0.143 0.000 1.036 48 Y HN 0.453 nan 8.280 nan 0.000 0.532 49 Q N 0.252 120.120 119.800 0.113 0.000 2.494 49 Q HA -0.297 4.173 4.340 0.216 0.000 0.266 49 Q C 0.162 176.230 176.000 0.113 0.000 1.053 49 Q CA 1.085 56.947 55.803 0.098 0.000 1.029 49 Q CB -2.305 26.520 28.738 0.145 0.000 1.423 49 Q HN 0.892 nan 8.270 nan 0.000 0.516 50 N N -2.463 116.314 118.700 0.130 0.000 2.167 50 N HA 0.120 4.990 4.740 0.216 0.000 0.234 50 N C 0.564 176.136 175.510 0.103 0.000 1.312 50 N CA -0.349 52.768 53.050 0.111 0.000 0.861 50 N CB 0.471 39.027 38.487 0.115 0.000 1.217 50 N HN 0.105 nan 8.380 nan 0.000 0.504 51 E N 1.494 121.758 120.200 0.106 0.000 2.110 51 E HA -0.152 4.328 4.350 0.216 0.000 0.193 51 E C 0.870 177.510 176.600 0.065 0.000 0.988 51 E CA 1.216 57.670 56.400 0.090 0.000 0.804 51 E CB -0.128 29.630 29.700 0.097 0.000 0.745 51 E HN 0.472 nan 8.360 nan 0.000 0.458 52 N N 0.809 119.549 118.700 0.066 0.000 2.069 52 N HA -0.196 4.674 4.740 0.216 0.000 0.191 52 N C 1.644 177.175 175.510 0.034 0.000 1.031 52 N CA 1.432 54.510 53.050 0.047 0.000 0.852 52 N CB -0.009 38.508 38.487 0.049 0.000 1.018 52 N HN 0.087 nan 8.380 nan 0.000 0.423 53 E N -0.085 120.139 120.200 0.039 0.000 2.152 53 E HA -0.052 4.428 4.350 0.216 0.000 0.192 53 E C 1.960 178.574 176.600 0.023 0.000 0.983 53 E CA 0.388 56.805 56.400 0.028 0.000 0.818 53 E CB -0.106 29.612 29.700 0.030 0.000 0.758 53 E HN 0.114 nan 8.360 nan 0.000 0.467 54 V N 0.618 120.553 119.914 0.034 0.000 2.295 54 V HA -0.227 4.023 4.120 0.216 0.000 0.246 54 V C 2.306 178.408 176.094 0.013 0.000 1.049 54 V CA 2.036 64.353 62.300 0.027 0.000 1.024 54 V CB -1.250 30.601 31.823 0.047 0.000 0.648 54 V HN 0.445 nan 8.190 nan 0.000 0.447 55 G N 0.046 108.853 108.800 0.012 0.000 2.556 55 G HA2 -0.283 3.807 3.960 0.216 0.000 0.220 55 G HA3 -0.283 3.807 3.960 0.216 0.000 0.220 55 G C 1.689 176.587 174.900 -0.004 0.000 1.156 55 G CA 1.518 46.617 45.100 -0.002 0.000 0.766 55 G HN 0.380 nan 8.290 nan 0.000 0.583 56 V N 1.451 121.366 119.914 0.002 0.000 2.332 56 V HA -0.167 4.083 4.120 0.216 0.000 0.248 56 V C 3.323 179.414 176.094 -0.004 0.000 1.055 56 V CA 2.238 64.538 62.300 -0.000 0.000 1.038 56 V CB -0.899 30.926 31.823 0.004 0.000 0.651 56 V HN 0.535 nan 8.190 nan 0.000 0.450 57 A N -0.272 122.545 122.820 -0.004 0.000 1.898 57 A HA -0.139 4.311 4.320 0.216 0.000 0.216 57 A C 2.162 179.740 177.584 -0.011 0.000 1.181 57 A CA 1.802 53.834 52.037 -0.009 0.000 0.620 57 A CB -0.507 18.485 19.000 -0.013 0.000 0.819 57 A HN 0.505 nan 8.150 nan 0.000 0.442 58 I N -0.665 119.898 120.570 -0.011 0.000 2.226 58 I HA -0.298 4.002 4.170 0.216 0.000 0.245 58 I C 2.791 178.899 176.117 -0.016 0.000 1.100 58 I CA 1.779 63.070 61.300 -0.014 0.000 1.374 58 I CB -0.311 37.676 38.000 -0.022 0.000 1.057 58 I HN 0.507 nan 8.210 nan 0.000 0.413 59 Q N 0.856 120.647 119.800 -0.016 0.000 2.124 59 Q HA -0.271 4.199 4.340 0.216 0.000 0.202 59 Q C 2.163 178.157 176.000 -0.010 0.000 0.977 59 Q CA 1.705 57.498 55.803 -0.015 0.000 0.850 59 Q CB -0.001 28.728 28.738 -0.014 0.000 0.901 59 Q HN 0.493 nan 8.270 nan 0.000 0.429 60 E N -0.169 120.026 120.200 -0.008 0.000 2.047 60 E HA -0.188 4.292 4.350 0.216 0.000 0.191 60 E C 1.720 178.317 176.600 -0.006 0.000 0.987 60 E CA 0.857 57.253 56.400 -0.006 0.000 0.799 60 E CB 0.206 29.902 29.700 -0.006 0.000 0.752 60 E HN 0.126 nan 8.360 nan 0.000 0.449 61 K N 0.457 120.853 120.400 -0.007 0.000 2.211 61 K HA -0.086 4.363 4.320 0.216 0.000 0.203 61 K C 2.196 178.794 176.600 -0.003 0.000 1.050 61 K CA 0.529 56.812 56.287 -0.005 0.000 0.945 61 K CB -0.197 32.299 32.500 -0.006 0.000 0.732 61 K HN 0.289 nan 8.250 nan 0.000 0.451 62 L N 0.273 121.493 121.223 -0.004 0.000 2.056 62 L HA -0.093 4.377 4.340 0.216 0.000 0.207 62 L C 2.751 179.621 176.870 -0.001 0.000 1.078 62 L CA 0.970 55.808 54.840 -0.003 0.000 0.749 62 L CB -0.276 41.779 42.059 -0.007 0.000 0.901 62 L HN 0.103 nan 8.230 nan 0.000 0.433 63 R N 0.551 121.049 120.500 -0.003 0.000 2.092 63 R HA -0.135 4.335 4.340 0.216 0.000 0.231 63 R C 1.833 178.133 176.300 -0.000 0.000 1.119 63 R CA 1.247 57.346 56.100 -0.002 0.000 0.970 63 R CB -0.097 30.202 30.300 -0.003 0.000 0.864 63 R HN 0.445 nan 8.270 nan 0.000 0.440 64 E N 0.524 120.724 120.200 -0.001 0.000 2.472 64 E HA -0.124 4.356 4.350 0.216 0.000 0.200 64 E C -0.116 176.485 176.600 0.001 0.000 1.046 64 E CA 0.153 56.553 56.400 0.000 0.000 0.871 64 E CB 0.116 29.816 29.700 -0.001 0.000 0.806 64 E HN 0.296 nan 8.360 nan 0.000 0.533 65 Q N -1.389 118.412 119.800 0.002 0.000 2.494 65 Q HA -0.202 4.268 4.340 0.216 0.000 0.272 65 Q C 0.882 176.885 176.000 0.005 0.000 1.145 65 Q CA 0.305 56.110 55.803 0.004 0.000 0.943 65 Q CB -1.960 26.780 28.738 0.004 0.000 1.338 65 Q HN 0.195 nan 8.270 nan 0.000 0.492 66 V N -1.045 118.871 119.914 0.004 0.000 2.591 66 V HA -0.034 4.216 4.120 0.216 0.000 0.249 66 V C 1.032 177.130 176.094 0.007 0.000 1.053 66 V CA 1.572 63.874 62.300 0.004 0.000 1.068 66 V CB 0.460 32.284 31.823 0.001 0.000 0.689 66 V HN 0.406 nan 8.190 nan 0.000 0.462 67 V N -2.778 117.141 119.914 0.009 0.000 3.147 67 V HA 0.611 4.861 4.120 0.216 0.000 0.306 67 V C -1.065 175.038 176.094 0.016 0.000 1.209 67 V CA -1.353 60.956 62.300 0.015 0.000 1.023 67 V CB 2.159 33.993 31.823 0.018 0.000 1.059 67 V HN 0.213 nan 8.190 nan 0.000 0.435 68 K N 0.865 121.278 120.400 0.022 0.000 2.166 68 K HA 0.601 5.051 4.320 0.216 0.000 0.245 68 K C 0.587 177.205 176.600 0.031 0.000 0.967 68 K CA -0.994 55.308 56.287 0.024 0.000 0.863 68 K CB 1.839 34.356 32.500 0.028 0.000 1.107 68 K HN 0.688 nan 8.250 nan 0.000 0.436 69 R N 1.673 122.190 120.500 0.029 0.000 2.103 69 R HA -0.189 4.281 4.340 0.216 0.000 0.242 69 R C 1.079 177.421 176.300 0.071 0.000 1.142 69 R CA 1.932 58.048 56.100 0.026 0.000 0.960 69 R CB -0.314 30.006 30.300 0.034 0.000 0.858 69 R HN 0.671 nan 8.270 nan 0.000 0.439 70 E N 0.291 120.548 120.200 0.096 0.000 2.265 70 E HA -0.149 4.330 4.350 0.216 0.000 0.196 70 E C 1.435 178.098 176.600 0.106 0.000 0.996 70 E CA 1.547 58.017 56.400 0.116 0.000 0.832 70 E CB -0.033 29.715 29.700 0.080 0.000 0.756 70 E HN 0.575 nan 8.360 nan 0.000 0.491 71 E N -0.229 120.022 120.200 0.085 0.000 2.478 71 E HA 0.075 4.555 4.350 0.216 0.000 0.194 71 E C 0.021 176.689 176.600 0.114 0.000 1.045 71 E CA -0.040 56.413 56.400 0.089 0.000 0.868 71 E CB 0.275 30.013 29.700 0.063 0.000 0.885 71 E HN 0.203 nan 8.360 nan 0.000 0.505 72 L N 0.806 122.091 121.223 0.103 0.000 2.343 72 L HA 0.354 4.824 4.340 0.216 0.000 0.275 72 L C -0.594 176.371 176.870 0.159 0.000 1.056 72 L CA -0.758 54.151 54.840 0.115 0.000 0.804 72 L CB 0.900 42.986 42.059 0.045 0.000 1.203 72 L HN -0.024 nan 8.230 nan 0.000 0.440 73 F N 4.286 124.269 119.950 0.055 0.000 2.430 73 F HA 0.471 5.111 4.527 0.188 0.000 0.362 73 F C -0.567 175.257 175.800 0.040 0.000 1.103 73 F CA -0.672 57.339 58.000 0.019 0.000 1.045 73 F CB 0.684 39.656 39.000 -0.047 0.000 1.276 73 F HN 0.095 nan 8.300 nan 0.000 0.444 74 I N 6.993 127.478 120.570 -0.141 0.000 2.339 74 I HA 0.372 4.672 4.170 0.216 0.000 0.290 74 I C -0.459 175.610 176.117 -0.079 0.000 0.994 74 I CA -0.958 60.320 61.300 -0.037 0.000 1.191 74 I CB 1.181 39.120 38.000 -0.102 0.000 1.343 74 I HN 0.129 nan 8.210 nan 0.000 0.458 75 V N 5.383 125.357 119.914 0.101 0.000 2.459 75 V HA 0.636 4.886 4.120 0.216 0.000 0.295 75 V C 0.229 176.383 176.094 0.099 0.000 1.029 75 V CA -0.287 62.084 62.300 0.118 0.000 0.874 75 V CB 1.835 33.815 31.823 0.262 0.000 0.985 75 V HN 0.900 nan 8.190 nan 0.000 0.438 76 S N 3.591 119.357 115.700 0.110 0.000 2.806 76 S HA 0.789 5.389 4.470 0.216 0.000 0.306 76 S C -1.444 173.147 174.600 -0.015 0.000 1.167 76 S CA -0.827 57.428 58.200 0.090 0.000 0.847 76 S CB 1.974 65.275 63.200 0.168 0.000 1.216 76 S HN 0.729 nan 8.310 nan 0.000 0.532 77 K N 1.216 121.517 120.400 -0.165 0.000 2.525 77 K HA 0.412 4.862 4.320 0.216 0.000 0.254 77 K C -1.717 174.722 176.600 -0.269 0.000 0.934 77 K CA -0.753 55.278 56.287 -0.426 0.000 0.802 77 K CB 1.905 34.045 32.500 -0.600 0.000 1.295 77 K HN 0.421 nan 8.250 nan 0.000 0.433 78 L N 3.882 124.813 121.223 -0.487 0.000 2.433 78 L HA 0.171 4.641 4.340 0.216 0.000 0.275 78 L C -0.154 176.863 176.870 0.245 0.000 1.128 78 L CA 0.066 54.842 54.840 -0.107 0.000 0.875 78 L CB 0.094 42.013 42.059 -0.234 0.000 1.171 78 L HN 0.657 nan 8.230 nan 0.000 0.463 79 W N 5.832 127.275 121.300 0.238 0.000 2.093 79 W HA 0.066 4.843 4.660 0.194 0.000 0.352 79 W C 0.845 177.470 176.519 0.176 0.000 1.294 79 W CA -0.838 56.621 57.345 0.190 0.000 1.290 79 W CB 1.135 30.679 29.460 0.141 0.000 1.149 79 W HN 0.655 nan 8.180 nan 0.000 0.606 80 C N 1.322 119.685 119.300 -1.563 0.000 2.410 80 C HA -0.203 4.387 4.460 0.216 0.000 0.281 80 C C 2.439 176.912 174.990 -0.862 0.000 1.318 80 C CA 1.866 59.984 59.018 -1.500 0.000 1.776 80 C CB -1.806 24.364 27.740 -2.617 0.000 1.942 80 C HN 0.728 nan 8.230 nan 0.000 0.508 81 T N -3.297 110.922 114.554 -0.558 0.000 3.194 81 T HA 0.031 4.511 4.350 0.216 0.000 0.251 81 T C 0.447 174.946 174.700 -0.336 0.000 1.132 81 T CA 0.650 62.555 62.100 -0.325 0.000 1.028 81 T CB -0.500 68.234 68.868 -0.222 0.000 0.976 81 T HN 0.615 nan 8.240 nan 0.000 0.535 82 Y N -0.489 119.878 120.300 0.111 0.000 2.715 82 Y HA 0.417 5.095 4.550 0.213 0.000 0.255 82 Y C 1.641 177.646 175.900 0.176 0.000 1.139 82 Y CA -1.449 56.741 58.100 0.151 0.000 1.151 82 Y CB -0.379 38.179 38.460 0.164 0.000 1.201 82 Y HN 0.401 nan 8.280 nan 0.000 0.556 83 H N -0.356 118.754 119.070 0.067 0.000 2.529 83 H HA 0.024 4.707 4.556 0.212 0.000 0.277 83 H C 0.164 175.530 175.328 0.064 0.000 0.999 83 H CA 0.146 56.221 56.048 0.045 0.000 1.256 83 H CB 0.571 30.326 29.762 -0.011 0.000 1.402 83 H HN 0.280 nan 8.280 nan 0.000 0.566 84 E N 1.203 121.515 120.200 0.187 0.000 2.414 84 E HA -0.037 4.443 4.350 0.216 0.000 0.263 84 E C 0.981 177.642 176.600 0.101 0.000 1.000 84 E CA 0.072 56.547 56.400 0.124 0.000 0.914 84 E CB 0.760 30.521 29.700 0.102 0.000 0.948 84 E HN 0.223 nan 8.360 nan 0.000 0.444 85 K N 1.826 122.270 120.400 0.073 0.000 2.113 85 K HA -0.158 4.292 4.320 0.216 0.000 0.208 85 K C 1.771 178.399 176.600 0.047 0.000 1.047 85 K CA 1.326 57.643 56.287 0.050 0.000 0.928 85 K CB -0.094 32.430 32.500 0.039 0.000 0.716 85 K HN 0.661 nan 8.250 nan 0.000 0.446 86 G N 0.590 109.423 108.800 0.054 0.000 2.679 86 G HA2 -0.109 3.980 3.960 0.216 0.000 0.212 86 G HA3 -0.109 3.980 3.960 0.216 0.000 0.212 86 G C 1.239 176.177 174.900 0.064 0.000 1.137 86 G CA 0.215 45.345 45.100 0.049 0.000 0.787 86 G HN 0.119 nan 8.290 nan 0.000 0.534 87 L N -0.179 121.103 121.223 0.098 0.000 2.556 87 L HA 0.145 4.615 4.340 0.216 0.000 0.226 87 L C 2.523 179.460 176.870 0.110 0.000 1.089 87 L CA -0.116 54.810 54.840 0.143 0.000 0.864 87 L CB 0.205 42.414 42.059 0.249 0.000 1.067 87 L HN 0.009 nan 8.230 nan 0.000 0.477 88 V N 0.679 120.642 119.914 0.081 0.000 2.295 88 V HA -0.301 3.949 4.120 0.216 0.000 0.246 88 V C 2.582 178.677 176.094 0.002 0.000 1.049 88 V CA 1.951 64.286 62.300 0.059 0.000 1.024 88 V CB -0.410 31.436 31.823 0.039 0.000 0.648 88 V HN 0.423 nan 8.190 nan 0.000 0.447 89 K N 0.125 120.509 120.400 -0.026 0.000 2.057 89 K HA -0.143 4.307 4.320 0.216 0.000 0.207 89 K C 2.189 178.731 176.600 -0.096 0.000 1.049 89 K CA 1.594 57.837 56.287 -0.072 0.000 0.931 89 K CB -0.635 31.828 32.500 -0.060 0.000 0.714 89 K HN 0.487 nan 8.250 nan 0.000 0.440 90 G N 0.541 109.300 108.800 -0.069 0.000 2.440 90 G HA2 -0.300 3.790 3.960 0.216 0.000 0.218 90 G HA3 -0.300 3.790 3.960 0.216 0.000 0.218 90 G C 1.565 176.359 174.900 -0.177 0.000 1.154 90 G CA 1.077 46.123 45.100 -0.090 0.000 0.767 90 G HN 0.454 nan 8.290 nan 0.000 0.552 91 A N -0.235 122.443 122.820 -0.236 0.000 1.902 91 A HA -0.112 4.338 4.320 0.216 0.000 0.217 91 A C 2.602 180.021 177.584 -0.274 0.000 1.181 91 A CA 1.866 53.641 52.037 -0.438 0.000 0.623 91 A CB -1.194 17.476 19.000 -0.550 0.000 0.818 91 A HN 0.543 nan 8.150 nan 0.000 0.443 92 C N -0.563 118.611 119.300 -0.209 0.000 2.446 92 C HA -0.105 4.484 4.460 0.216 0.000 0.277 92 C C 2.743 177.544 174.990 -0.316 0.000 1.275 92 C CA 1.551 60.325 59.018 -0.405 0.000 1.727 92 C CB -1.381 26.013 27.740 -0.577 0.000 2.010 92 C HN 0.674 nan 8.230 nan 0.000 0.486 93 Q N 0.072 119.735 119.800 -0.228 0.000 2.230 93 Q HA -0.162 4.308 4.340 0.216 0.000 0.202 93 Q C 2.154 178.068 176.000 -0.143 0.000 0.963 93 Q CA 1.254 56.955 55.803 -0.169 0.000 0.866 93 Q CB -0.155 28.508 28.738 -0.125 0.000 0.931 93 Q HN 0.524 nan 8.270 nan 0.000 0.452 94 K N 0.679 120.980 120.400 -0.166 0.000 2.026 94 K HA -0.104 4.346 4.320 0.216 0.000 0.208 94 K C 1.930 178.469 176.600 -0.102 0.000 1.048 94 K CA 1.812 58.014 56.287 -0.143 0.000 0.929 94 K CB -0.658 31.699 32.500 -0.238 0.000 0.713 94 K HN -0.004 nan 8.250 nan 0.000 0.439 95 T N 1.304 115.779 114.554 -0.133 0.000 2.684 95 T HA -0.084 4.396 4.350 0.216 0.000 0.267 95 T C 1.727 176.382 174.700 -0.074 0.000 1.036 95 T CA 1.558 63.622 62.100 -0.060 0.000 1.148 95 T CB -0.220 68.622 68.868 -0.045 0.000 0.863 95 T HN 0.132 nan 8.240 nan 0.000 0.436 96 L N 0.660 121.807 121.223 -0.127 0.000 2.046 96 L HA -0.122 4.348 4.340 0.216 0.000 0.208 96 L C 2.856 179.678 176.870 -0.081 0.000 1.077 96 L CA 1.364 56.130 54.840 -0.123 0.000 0.747 96 L CB -0.543 41.429 42.059 -0.145 0.000 0.896 96 L HN 0.298 nan 8.230 nan 0.000 0.432 97 S N -0.413 115.247 115.700 -0.067 0.000 2.355 97 S HA -0.196 4.404 4.470 0.216 0.000 0.222 97 S C 1.645 176.233 174.600 -0.021 0.000 1.031 97 S CA 1.530 59.705 58.200 -0.041 0.000 0.993 97 S CB -0.207 62.973 63.200 -0.034 0.000 0.859 97 S HN 0.372 nan 8.310 nan 0.000 0.453 98 D N 1.445 121.842 120.400 -0.005 0.000 2.104 98 D HA -0.059 4.711 4.640 0.216 0.000 0.194 98 D C 1.786 178.091 176.300 0.008 0.000 0.994 98 D CA 1.122 55.135 54.000 0.021 0.000 0.830 98 D CB -0.435 40.402 40.800 0.062 0.000 0.959 98 D HN 0.412 nan 8.370 nan 0.000 0.452 99 L N -0.367 120.850 121.223 -0.011 0.000 2.552 99 L HA 0.002 4.472 4.340 0.216 0.000 0.227 99 L C 0.405 177.251 176.870 -0.041 0.000 1.146 99 L CA 0.260 55.086 54.840 -0.024 0.000 0.858 99 L CB -0.245 41.788 42.059 -0.043 0.000 0.969 99 L HN -0.001 nan 8.230 nan 0.000 0.451 100 K N 0.029 120.404 120.400 -0.041 0.000 3.129 100 K HA -0.161 4.289 4.320 0.216 0.000 0.273 100 K C -0.611 175.950 176.600 -0.065 0.000 1.123 100 K CA 0.510 56.771 56.287 -0.043 0.000 0.800 100 K CB -1.759 30.724 32.500 -0.029 0.000 1.238 100 K HN 0.236 nan 8.250 nan 0.000 0.492 101 L N 0.029 121.196 121.223 -0.093 0.000 2.322 101 L HA 0.366 4.835 4.340 0.216 0.000 0.269 101 L C 1.166 177.967 176.870 -0.114 0.000 1.012 101 L CA -0.762 53.994 54.840 -0.140 0.000 0.815 101 L CB 1.241 43.167 42.059 -0.222 0.000 1.295 101 L HN 0.133 nan 8.230 nan 0.000 0.438 102 D N -0.921 119.423 120.400 -0.094 0.000 2.407 102 D HA 0.047 4.817 4.640 0.216 0.000 0.208 102 D C -0.339 175.999 176.300 0.062 0.000 1.083 102 D CA 0.301 54.297 54.000 -0.008 0.000 0.844 102 D CB 0.185 41.011 40.800 0.044 0.000 0.967 102 D HN 0.421 nan 8.370 nan 0.000 0.506 103 Y N -1.567 118.664 120.300 -0.115 0.000 2.609 103 Y HA 0.600 5.279 4.550 0.215 0.000 0.336 103 Y C -1.773 174.029 175.900 -0.162 0.000 1.129 103 Y CA -1.595 56.416 58.100 -0.147 0.000 1.040 103 Y CB 0.942 39.319 38.460 -0.139 0.000 1.310 103 Y HN -0.255 nan 8.280 nan 0.000 0.460 104 L N 2.762 123.921 121.223 -0.106 0.000 2.331 104 L HA 0.406 4.876 4.340 0.216 0.000 0.275 104 L C 0.311 177.128 176.870 -0.088 0.000 1.022 104 L CA -0.737 53.990 54.840 -0.187 0.000 0.812 104 L CB 1.514 43.477 42.059 -0.161 0.000 1.257 104 L HN 0.822 nan 8.230 nan 0.000 0.435 105 D N 1.241 121.462 120.400 -0.300 0.000 2.183 105 D HA 0.016 4.786 4.640 0.216 0.000 0.203 105 D C -0.037 175.996 176.300 -0.445 0.000 0.969 105 D CA 1.447 55.133 54.000 -0.524 0.000 0.842 105 D CB 0.654 40.618 40.800 -1.394 0.000 0.957 105 D HN 0.101 nan 8.370 nan 0.000 0.484 106 L N -0.125 120.925 121.223 -0.287 0.000 2.526 106 L HA 0.322 4.792 4.340 0.216 0.000 0.263 106 L C -2.050 174.862 176.870 0.070 0.000 0.943 106 L CA -0.861 53.950 54.840 -0.048 0.000 0.859 106 L CB 2.173 44.293 42.059 0.102 0.000 1.313 106 L HN -0.231 nan 8.230 nan 0.000 0.406 107 Y N 4.978 125.223 120.300 -0.092 0.000 2.361 107 Y HA 0.761 5.444 4.550 0.223 0.000 0.337 107 Y C -1.493 174.362 175.900 -0.076 0.000 0.965 107 Y CA -0.985 57.057 58.100 -0.096 0.000 1.091 107 Y CB 1.610 39.994 38.460 -0.127 0.000 1.182 107 Y HN 0.572 nan 8.280 nan 0.000 0.450 108 L N 6.514 127.524 121.223 -0.354 0.000 2.334 108 L HA 0.540 5.010 4.340 0.216 0.000 0.273 108 L C -0.478 176.167 176.870 -0.375 0.000 1.013 108 L CA -1.083 53.592 54.840 -0.275 0.000 0.816 108 L CB 2.099 44.034 42.059 -0.207 0.000 1.278 108 L HN 0.530 nan 8.230 nan 0.000 0.431 109 I N 1.746 122.196 120.570 -0.201 0.000 2.505 109 I HA -0.042 4.258 4.170 0.216 0.000 0.287 109 I C 1.267 177.389 176.117 0.008 0.000 1.104 109 I CA 0.170 61.404 61.300 -0.109 0.000 1.387 109 I CB 0.525 38.529 38.000 0.006 0.000 1.404 109 I HN 0.721 nan 8.210 nan 0.000 0.528 110 H N 5.883 124.914 119.070 -0.065 0.000 2.357 110 H HA -0.048 4.663 4.556 0.259 0.000 0.301 110 H C -0.320 174.849 175.328 -0.264 0.000 1.082 110 H CA 1.133 57.122 56.048 -0.099 0.000 1.342 110 H CB 0.439 30.261 29.762 0.101 0.000 1.389 110 H HN 0.537 nan 8.280 nan 0.000 0.511 111 W N -1.135 120.229 121.300 0.107 0.000 3.032 111 W HA 0.262 5.090 4.660 0.281 0.000 0.335 111 W C -1.815 174.677 176.519 -0.046 0.000 1.154 111 W CA -2.142 55.163 57.345 -0.068 0.000 1.204 111 W CB 1.424 30.638 29.460 -0.410 0.000 1.416 111 W HN -0.128 nan 8.180 nan 0.000 0.521 112 P HA -0.053 nan 4.420 nan 0.000 0.230 112 P C 0.509 177.683 177.300 -0.211 0.000 1.158 112 P CA 0.998 63.853 63.100 -0.408 0.000 0.769 112 P CB 0.015 31.076 31.700 -1.066 0.000 0.807 113 T N -1.778 112.542 114.554 -0.389 0.000 2.743 113 T HA 0.560 5.040 4.350 0.216 0.000 0.293 113 T C 0.680 174.813 174.700 -0.944 0.000 0.945 113 T CA -0.750 60.902 62.100 -0.747 0.000 1.030 113 T CB 1.221 69.466 68.868 -1.037 0.000 0.912 113 T HN 0.005 nan 8.240 nan 0.000 0.483 114 G N 2.937 111.365 108.800 -0.620 0.000 2.390 114 G HA2 0.526 4.616 3.960 0.216 0.000 0.270 114 G HA3 0.526 4.616 3.960 0.216 0.000 0.270 114 G C -0.856 173.987 174.900 -0.095 0.000 1.211 114 G CA -0.534 44.172 45.100 -0.656 0.000 0.842 114 G HN 0.594 nan 8.290 nan 0.000 0.519 115 F N 0.362 120.094 119.950 -0.363 0.000 2.507 115 F HA 0.465 5.125 4.527 0.223 0.000 0.327 115 F C 0.783 176.494 175.800 -0.147 0.000 1.068 115 F CA -2.116 55.757 58.000 -0.212 0.000 0.965 115 F CB 1.764 40.593 39.000 -0.285 0.000 1.192 115 F HN 0.376 nan 8.300 nan 0.000 0.476 116 K N 4.651 125.112 120.400 0.103 0.000 2.504 116 K HA -0.002 4.447 4.320 0.216 0.000 0.278 116 K C -2.458 174.154 176.600 0.020 0.000 1.025 116 K CA -0.833 55.477 56.287 0.037 0.000 1.093 116 K CB 0.088 32.596 32.500 0.013 0.000 0.873 116 K HN 0.223 nan 8.250 nan 0.000 0.483 117 P HA 0.206 nan 4.420 nan 0.000 0.271 117 P C -0.233 177.063 177.300 -0.007 0.000 1.218 117 P CA -0.076 63.008 63.100 -0.026 0.000 0.780 117 P CB 1.275 32.974 31.700 -0.001 0.000 0.901 118 G N 1.773 110.562 108.800 -0.018 0.000 2.337 118 G HA2 0.083 4.173 3.960 0.216 0.000 0.298 118 G HA3 0.083 4.173 3.960 0.216 0.000 0.298 118 G C 0.465 175.367 174.900 0.004 0.000 1.335 118 G CA -0.483 44.620 45.100 0.005 0.000 0.875 118 G HN 0.404 nan 8.290 nan 0.000 0.579 119 K N -0.447 119.953 120.400 0.001 0.000 2.097 119 K HA 0.001 4.451 4.320 0.216 0.000 0.206 119 K C 0.548 177.075 176.600 -0.121 0.000 1.049 119 K CA 0.829 57.096 56.287 -0.034 0.000 0.933 119 K CB -0.010 32.470 32.500 -0.034 0.000 0.717 119 K HN 0.316 nan 8.250 nan 0.000 0.442 120 E N 0.747 120.914 120.200 -0.056 0.000 2.360 120 E HA 0.031 4.510 4.350 0.216 0.000 0.269 120 E C 0.534 177.198 176.600 0.106 0.000 1.022 120 E CA -0.345 56.035 56.400 -0.034 0.000 0.887 120 E CB 0.420 30.144 29.700 0.040 0.000 0.990 120 E HN 0.050 nan 8.360 nan 0.000 0.426 121 F N 2.149 122.178 119.950 0.132 0.000 2.293 121 F HA 0.040 4.705 4.527 0.231 0.000 0.297 121 F C 0.973 176.815 175.800 0.071 0.000 1.089 121 F CA 0.468 58.535 58.000 0.111 0.000 1.377 121 F CB -0.053 38.850 39.000 -0.162 0.000 1.051 121 F HN 0.284 nan 8.300 nan 0.000 0.511 122 F N 1.779 121.977 119.950 0.412 0.000 2.449 122 F HA 0.341 4.994 4.527 0.210 0.000 0.329 122 F C -2.325 173.489 175.800 0.023 0.000 1.245 122 F CA -2.775 55.353 58.000 0.214 0.000 1.193 122 F CB 0.165 39.255 39.000 0.151 0.000 1.425 122 F HN -0.267 nan 8.300 nan 0.000 0.544 123 P HA 0.182 nan 4.420 nan 0.000 0.271 123 P C -0.658 176.607 177.300 -0.058 0.000 1.226 123 P CA 0.248 63.356 63.100 0.013 0.000 0.765 123 P CB 1.400 33.099 31.700 -0.001 0.000 0.835 124 L N 3.049 124.258 121.223 -0.024 0.000 2.342 124 L HA 0.402 4.872 4.340 0.216 0.000 0.271 124 L C 0.944 177.791 176.870 -0.038 0.000 1.008 124 L CA -0.999 53.813 54.840 -0.047 0.000 0.818 124 L CB 1.548 43.590 42.059 -0.028 0.000 1.296 124 L HN 0.334 nan 8.230 nan 0.000 0.427 125 D N -0.470 119.902 120.400 -0.047 0.000 2.440 125 D HA 0.016 4.786 4.640 0.216 0.000 0.269 125 D C 0.956 177.240 176.300 -0.027 0.000 1.249 125 D CA -0.344 53.634 54.000 -0.036 0.000 1.055 125 D CB 0.310 41.085 40.800 -0.040 0.000 1.104 125 D HN 0.695 nan 8.370 nan 0.000 0.561 126 E N -0.886 119.301 120.200 -0.023 0.000 2.187 126 E HA -0.286 4.194 4.350 0.216 0.000 0.199 126 E C 1.288 177.876 176.600 -0.020 0.000 1.004 126 E CA 2.060 58.449 56.400 -0.018 0.000 0.813 126 E CB -0.320 29.370 29.700 -0.017 0.000 0.736 126 E HN 0.309 nan 8.360 nan 0.000 0.468 127 S N -1.298 114.386 115.700 -0.026 0.000 2.593 127 S HA 0.437 5.037 4.470 0.216 0.000 0.236 127 S C 1.335 175.915 174.600 -0.034 0.000 0.991 127 S CA 0.067 58.250 58.200 -0.027 0.000 0.963 127 S CB 0.467 63.650 63.200 -0.028 0.000 0.865 127 S HN 0.772 nan 8.310 nan 0.000 0.488 128 G N 1.491 110.269 108.800 -0.038 0.000 2.157 128 G HA2 -0.210 3.880 3.960 0.216 0.000 0.239 128 G HA3 -0.210 3.880 3.960 0.216 0.000 0.239 128 G C -0.250 174.612 174.900 -0.064 0.000 0.982 128 G CA -0.209 44.864 45.100 -0.046 0.000 0.650 128 G HN 0.539 nan 8.290 nan 0.000 0.527 129 N N 0.129 118.788 118.700 -0.068 0.000 2.518 129 N HA 0.389 5.259 4.740 0.216 0.000 0.283 129 N C 0.312 175.752 175.510 -0.117 0.000 1.119 129 N CA -0.163 52.835 53.050 -0.087 0.000 0.983 129 N CB 2.209 40.650 38.487 -0.076 0.000 1.139 129 N HN 0.172 nan 8.380 nan 0.000 0.465 130 V N 2.579 122.394 119.914 -0.165 0.000 2.655 130 V HA 0.021 4.271 4.120 0.216 0.000 0.300 130 V C -0.077 175.886 176.094 -0.219 0.000 1.044 130 V CA -0.258 61.873 62.300 -0.282 0.000 1.095 130 V CB 0.797 32.291 31.823 -0.548 0.000 0.952 130 V HN 0.293 nan 8.190 nan 0.000 0.485 131 V N 10.537 130.329 119.914 -0.204 0.000 2.389 131 V HA 0.288 4.538 4.120 0.216 0.000 0.264 131 V C -1.771 174.279 176.094 -0.075 0.000 1.049 131 V CA -1.215 61.016 62.300 -0.115 0.000 0.932 131 V CB 0.875 32.654 31.823 -0.073 0.000 1.011 131 V HN 0.850 nan 8.190 nan 0.000 0.475 132 P HA 0.242 nan 4.420 nan 0.000 0.274 132 P C -0.341 176.985 177.300 0.044 0.000 1.256 132 P CA -0.241 62.903 63.100 0.073 0.000 0.795 132 P CB 1.013 32.585 31.700 -0.213 0.000 1.038 133 S N -1.280 114.470 115.700 0.085 0.000 2.681 133 S HA 0.331 4.931 4.470 0.216 0.000 0.299 133 S C -0.194 174.417 174.600 0.018 0.000 1.113 133 S CA -0.598 57.623 58.200 0.036 0.000 1.013 133 S CB 0.847 64.069 63.200 0.036 0.000 1.076 133 S HN 0.411 nan 8.310 nan 0.000 0.534 134 D N 1.186 121.595 120.400 0.014 0.000 2.943 134 D HA 0.285 5.055 4.640 0.216 0.000 0.249 134 D C 0.230 176.554 176.300 0.040 0.000 1.231 134 D CA -0.283 53.723 54.000 0.011 0.000 0.979 134 D CB -0.427 40.373 40.800 -0.001 0.000 1.053 134 D HN 0.678 nan 8.370 nan 0.000 0.504 135 T N -1.000 113.594 114.554 0.066 0.000 2.950 135 T HA 0.500 4.980 4.350 0.216 0.000 0.288 135 T C 0.004 174.770 174.700 0.109 0.000 1.035 135 T CA -1.167 60.992 62.100 0.098 0.000 1.028 135 T CB 1.535 70.492 68.868 0.148 0.000 1.109 135 T HN 0.292 nan 8.240 nan 0.000 0.514 136 N N 0.717 119.483 118.700 0.110 0.000 2.328 136 N HA 0.339 5.209 4.740 0.216 0.000 0.299 136 N C 0.863 176.449 175.510 0.127 0.000 1.179 136 N CA -0.979 52.132 53.050 0.101 0.000 0.793 136 N CB 1.959 40.486 38.487 0.067 0.000 1.366 136 N HN 0.535 nan 8.380 nan 0.000 0.493 137 I N 0.486 121.124 120.570 0.114 0.000 2.208 137 I HA -0.283 4.017 4.170 0.216 0.000 0.245 137 I C 2.110 178.341 176.117 0.190 0.000 1.097 137 I CA 1.312 62.707 61.300 0.159 0.000 1.363 137 I CB -0.167 37.904 38.000 0.118 0.000 1.051 137 I HN 0.464 nan 8.210 nan 0.000 0.413 138 L N 0.002 121.310 121.223 0.142 0.000 2.093 138 L HA -0.201 4.269 4.340 0.216 0.000 0.208 138 L C 2.125 179.105 176.870 0.183 0.000 1.085 138 L CA 1.166 56.106 54.840 0.167 0.000 0.755 138 L CB -0.674 41.450 42.059 0.107 0.000 0.904 138 L HN 0.230 nan 8.230 nan 0.000 0.435 139 D N -0.493 119.986 120.400 0.131 0.000 2.117 139 D HA -0.133 4.637 4.640 0.216 0.000 0.198 139 D C 2.190 178.549 176.300 0.098 0.000 0.982 139 D CA 1.490 55.551 54.000 0.102 0.000 0.828 139 D CB -0.166 40.682 40.800 0.081 0.000 0.967 139 D HN 0.210 nan 8.370 nan 0.000 0.464 140 T N 0.135 114.754 114.554 0.108 0.000 2.777 140 T HA -0.156 4.324 4.350 0.216 0.000 0.266 140 T C 1.674 176.427 174.700 0.088 0.000 1.040 140 T CA 0.656 62.785 62.100 0.048 0.000 1.141 140 T CB -0.318 68.517 68.868 -0.056 0.000 0.868 140 T HN 0.363 nan 8.240 nan 0.000 0.444 141 W N 1.951 123.245 121.300 -0.010 0.000 2.338 141 W HA -0.181 4.600 4.660 0.202 0.000 0.304 141 W C 2.546 179.074 176.519 0.015 0.000 1.212 141 W CA 1.190 58.532 57.345 -0.005 0.000 1.264 141 W CB -0.360 29.110 29.460 0.017 0.000 1.142 141 W HN 0.301 nan 8.180 nan 0.000 0.512 142 A N 0.742 123.607 122.820 0.075 0.000 1.978 142 A HA -0.123 4.327 4.320 0.216 0.000 0.220 142 A C 2.080 179.604 177.584 -0.100 0.000 1.170 142 A CA 2.500 54.526 52.037 -0.018 0.000 0.636 142 A CB -1.180 17.852 19.000 0.053 0.000 0.810 142 A HN 0.325 nan 8.150 nan 0.000 0.448 143 A N -1.055 121.716 122.820 -0.081 0.000 1.968 143 A HA -0.006 4.444 4.320 0.216 0.000 0.217 143 A C 2.134 179.629 177.584 -0.148 0.000 1.169 143 A CA 1.588 53.577 52.037 -0.079 0.000 0.638 143 A CB -0.404 18.578 19.000 -0.030 0.000 0.812 143 A HN 0.429 nan 8.150 nan 0.000 0.446 144 M N -0.213 119.232 119.600 -0.259 0.000 2.175 144 M HA -0.125 4.485 4.480 0.216 0.000 0.264 144 M C 1.813 177.850 176.300 -0.437 0.000 1.063 144 M CA 1.339 56.421 55.300 -0.364 0.000 1.119 144 M CB -1.372 30.870 32.600 -0.598 0.000 1.377 144 M HN 0.526 nan 8.290 nan 0.000 0.415 145 E N 0.085 119.989 120.200 -0.493 0.000 2.110 145 E HA -0.191 4.289 4.350 0.216 0.000 0.193 145 E C 1.893 178.413 176.600 -0.134 0.000 0.988 145 E CA 0.822 57.055 56.400 -0.279 0.000 0.804 145 E CB -0.019 29.607 29.700 -0.124 0.000 0.745 145 E HN 0.411 nan 8.360 nan 0.000 0.458 146 E N 0.628 120.757 120.200 -0.119 0.000 2.204 146 E HA -0.144 4.336 4.350 0.216 0.000 0.195 146 E C 2.162 178.699 176.600 -0.107 0.000 0.990 146 E CA 0.657 57.012 56.400 -0.074 0.000 0.821 146 E CB -0.133 29.531 29.700 -0.060 0.000 0.750 146 E HN 0.354 nan 8.360 nan 0.000 0.477 147 L N 0.023 121.154 121.223 -0.153 0.000 2.141 147 L HA -0.124 4.346 4.340 0.216 0.000 0.209 147 L C 2.409 179.162 176.870 -0.194 0.000 1.094 147 L CA 0.564 55.303 54.840 -0.168 0.000 0.763 147 L CB -0.452 41.496 42.059 -0.185 0.000 0.908 147 L HN -0.021 nan 8.230 nan 0.000 0.437 148 V N -0.550 119.205 119.914 -0.266 0.000 2.358 148 V HA -0.246 4.004 4.120 0.216 0.000 0.246 148 V C 1.903 177.880 176.094 -0.194 0.000 1.047 148 V CA 1.716 63.813 62.300 -0.339 0.000 1.035 148 V CB -0.463 30.914 31.823 -0.743 0.000 0.658 148 V HN 0.397 nan 8.190 nan 0.000 0.452 149 D N -0.161 120.178 120.400 -0.101 0.000 2.348 149 D HA -0.090 4.680 4.640 0.216 0.000 0.216 149 D C 1.901 178.177 176.300 -0.039 0.000 0.970 149 D CA 0.755 54.752 54.000 -0.006 0.000 0.889 149 D CB 0.043 40.879 40.800 0.061 0.000 0.912 149 D HN 0.574 nan 8.370 nan 0.000 0.524 150 E N -0.810 119.348 120.200 -0.070 0.000 2.474 150 E HA 0.226 4.705 4.350 0.216 0.000 0.195 150 E C 1.127 177.678 176.600 -0.081 0.000 1.039 150 E CA 0.148 56.507 56.400 -0.069 0.000 0.881 150 E CB 0.701 30.358 29.700 -0.073 0.000 0.970 150 E HN 0.169 nan 8.360 nan 0.000 0.486 151 G N 1.236 109.975 108.800 -0.101 0.000 2.148 151 G HA2 -0.307 3.783 3.960 0.216 0.000 0.254 151 G HA3 -0.307 3.783 3.960 0.216 0.000 0.254 151 G C 0.814 175.653 174.900 -0.103 0.000 0.981 151 G CA 0.344 45.377 45.100 -0.111 0.000 0.670 151 G HN 0.292 nan 8.290 nan 0.000 0.528 152 L N -0.498 120.656 121.223 -0.115 0.000 2.270 152 L HA 0.320 4.790 4.340 0.216 0.000 0.210 152 L C 1.392 178.195 176.870 -0.112 0.000 1.104 152 L CA 1.316 56.087 54.840 -0.115 0.000 0.804 152 L CB 0.137 42.096 42.059 -0.167 0.000 0.937 152 L HN 0.570 nan 8.230 nan 0.000 0.450 153 V N -4.509 115.321 119.914 -0.140 0.000 2.888 153 V HA 0.310 4.560 4.120 0.216 0.000 0.309 153 V C 0.224 176.230 176.094 -0.147 0.000 1.114 153 V CA -0.931 61.293 62.300 -0.127 0.000 0.940 153 V CB 2.113 33.838 31.823 -0.162 0.000 1.021 153 V HN 0.038 nan 8.190 nan 0.000 0.426 154 K N 2.518 122.850 120.400 -0.114 0.000 2.305 154 K HA 0.618 5.068 4.320 0.216 0.000 0.199 154 K C 0.594 177.106 176.600 -0.145 0.000 1.047 154 K CA 1.253 57.453 56.287 -0.145 0.000 0.976 154 K CB 0.666 33.092 32.500 -0.123 0.000 0.765 154 K HN 1.064 nan 8.250 nan 0.000 0.474 155 A N 1.217 123.963 122.820 -0.122 0.000 2.594 155 A HA 0.621 5.071 4.320 0.216 0.000 0.295 155 A C -1.195 176.348 177.584 -0.069 0.000 1.071 155 A CA -0.952 51.035 52.037 -0.083 0.000 0.685 155 A CB 1.098 20.115 19.000 0.028 0.000 1.285 155 A HN 0.210 nan 8.150 nan 0.000 0.405 156 I N -1.094 119.443 120.570 -0.054 0.000 2.785 156 I HA 1.005 5.305 4.170 0.216 0.000 0.302 156 I C 0.164 176.389 176.117 0.181 0.000 1.069 156 I CA -0.830 60.453 61.300 -0.028 0.000 1.045 156 I CB 2.300 40.117 38.000 -0.304 0.000 1.236 156 I HN 0.985 nan 8.210 nan 0.000 0.429 157 G N 3.803 112.716 108.800 0.189 0.000 2.706 157 G HA2 0.654 4.744 3.960 0.216 0.000 0.307 157 G HA3 0.654 4.744 3.960 0.216 0.000 0.307 157 G C -1.323 173.601 174.900 0.040 0.000 1.307 157 G CA -0.639 44.568 45.100 0.177 0.000 0.790 157 G HN 0.883 nan 8.290 nan 0.000 0.503 158 I N -2.381 118.070 120.570 -0.198 0.000 3.042 158 I HA 0.900 5.200 4.170 0.216 0.000 0.310 158 I C -1.187 174.764 176.117 -0.277 0.000 1.117 158 I CA -1.195 59.814 61.300 -0.484 0.000 1.003 158 I CB 1.558 38.771 38.000 -1.311 0.000 1.228 158 I HN 0.676 nan 8.210 nan 0.000 0.443 159 S N 2.677 118.270 115.700 -0.179 0.000 2.548 159 S HA 0.492 5.092 4.470 0.216 0.000 0.276 159 S C -0.201 174.433 174.600 0.057 0.000 1.129 159 S CA -0.367 57.800 58.200 -0.054 0.000 0.931 159 S CB 0.609 63.731 63.200 -0.129 0.000 1.068 159 S HN 0.864 nan 8.310 nan 0.000 0.480 160 N N 1.210 119.941 118.700 0.052 0.000 2.776 160 N HA -0.148 4.722 4.740 0.216 0.000 0.250 160 N C -1.164 174.430 175.510 0.140 0.000 1.112 160 N CA 0.810 53.886 53.050 0.043 0.000 0.733 160 N CB -1.448 36.796 38.487 -0.405 0.000 1.097 160 N HN 0.458 nan 8.380 nan 0.000 0.558 161 F N 1.992 121.899 119.950 -0.071 0.000 2.410 161 F HA 0.252 4.908 4.527 0.215 0.000 0.348 161 F C 1.438 177.227 175.800 -0.018 0.000 1.106 161 F CA -1.182 56.774 58.000 -0.073 0.000 1.163 161 F CB 0.600 39.556 39.000 -0.072 0.000 1.129 161 F HN 0.078 nan 8.300 nan 0.000 0.516 162 N N 1.971 120.693 118.700 0.037 0.000 2.347 162 N HA -0.016 4.854 4.740 0.216 0.000 0.253 162 N C 1.184 176.692 175.510 -0.003 0.000 1.274 162 N CA -0.067 53.006 53.050 0.039 0.000 0.941 162 N CB 0.004 38.460 38.487 -0.052 0.000 1.200 162 N HN 0.671 nan 8.380 nan 0.000 0.514 163 H N -0.083 118.853 119.070 -0.223 0.000 2.423 163 H HA -0.006 4.678 4.556 0.214 0.000 0.297 163 H C 1.321 176.380 175.328 -0.450 0.000 1.075 163 H CA 1.163 56.935 56.048 -0.460 0.000 1.342 163 H CB -0.308 28.944 29.762 -0.849 0.000 1.395 163 H HN 0.519 nan 8.280 nan 0.000 0.530 164 L N 0.475 121.077 121.223 -1.035 0.000 2.093 164 L HA -0.158 4.312 4.340 0.216 0.000 0.208 164 L C 2.812 179.494 176.870 -0.313 0.000 1.085 164 L CA 1.302 55.728 54.840 -0.690 0.000 0.755 164 L CB -0.413 41.308 42.059 -0.564 0.000 0.904 164 L HN 0.274 nan 8.230 nan 0.000 0.435 165 Q N -0.555 119.119 119.800 -0.210 0.000 2.123 165 Q HA -0.125 4.345 4.340 0.216 0.000 0.199 165 Q C 2.372 178.429 176.000 0.096 0.000 0.966 165 Q CA 1.130 56.887 55.803 -0.076 0.000 0.845 165 Q CB -0.075 28.541 28.738 -0.203 0.000 0.907 165 Q HN 0.338 nan 8.270 nan 0.000 0.439 166 V N 1.263 121.246 119.914 0.114 0.000 2.295 166 V HA -0.271 3.979 4.120 0.216 0.000 0.246 166 V C 2.188 178.307 176.094 0.042 0.000 1.049 166 V CA 2.062 64.424 62.300 0.105 0.000 1.024 166 V CB -0.600 31.373 31.823 0.250 0.000 0.648 166 V HN 0.416 nan 8.190 nan 0.000 0.447 167 E N -0.274 119.936 120.200 0.016 0.000 2.118 167 E HA -0.254 4.226 4.350 0.216 0.000 0.195 167 E C 2.318 178.898 176.600 -0.034 0.000 0.992 167 E CA 1.449 57.858 56.400 0.016 0.000 0.804 167 E CB -0.070 29.583 29.700 -0.079 0.000 0.741 167 E HN 0.383 nan 8.360 nan 0.000 0.458 168 M N 0.502 120.065 119.600 -0.061 0.000 2.082 168 M HA -0.219 4.391 4.480 0.216 0.000 0.258 168 M C 2.375 178.636 176.300 -0.064 0.000 1.069 168 M CA 1.446 56.715 55.300 -0.052 0.000 1.102 168 M CB -0.895 31.680 32.600 -0.042 0.000 1.336 168 M HN 0.262 nan 8.290 nan 0.000 0.404 169 I N -0.179 120.318 120.570 -0.121 0.000 2.202 169 I HA -0.293 4.007 4.170 0.216 0.000 0.242 169 I C 2.356 178.359 176.117 -0.189 0.000 1.091 169 I CA 0.999 62.141 61.300 -0.263 0.000 1.368 169 I CB -0.524 37.110 38.000 -0.609 0.000 1.058 169 I HN 0.243 nan 8.210 nan 0.000 0.410 170 L N 0.714 121.859 121.223 -0.129 0.000 2.127 170 L HA -0.191 4.279 4.340 0.216 0.000 0.211 170 L C 1.435 178.288 176.870 -0.028 0.000 1.089 170 L CA 1.234 56.035 54.840 -0.066 0.000 0.757 170 L CB -0.713 41.335 42.059 -0.018 0.000 0.899 170 L HN 0.365 nan 8.230 nan 0.000 0.434 171 N N 0.001 118.687 118.700 -0.023 0.000 2.270 171 N HA 0.010 4.880 4.740 0.216 0.000 0.198 171 N C 0.377 175.886 175.510 -0.002 0.000 1.117 171 N CA 0.185 53.231 53.050 -0.007 0.000 0.845 171 N CB 0.103 38.587 38.487 -0.005 0.000 0.980 171 N HN 0.233 nan 8.380 nan 0.000 0.486 172 K N 2.567 122.966 120.400 -0.002 0.000 2.453 172 K HA 0.057 4.507 4.320 0.216 0.000 0.280 172 K C -2.373 174.245 176.600 0.029 0.000 1.045 172 K CA -1.084 55.217 56.287 0.023 0.000 1.059 172 K CB 0.450 32.981 32.500 0.052 0.000 0.901 172 K HN -0.075 nan 8.250 nan 0.000 0.475 173 P HA 0.095 nan 4.420 nan 0.000 0.271 173 P C 0.112 177.430 177.300 0.029 0.000 1.226 173 P CA 0.213 63.327 63.100 0.022 0.000 0.765 173 P CB 1.009 32.720 31.700 0.017 0.000 0.835 174 G N 1.925 110.738 108.800 0.022 0.000 2.137 174 G HA2 -0.262 3.828 3.960 0.216 0.000 0.237 174 G HA3 -0.262 3.828 3.960 0.216 0.000 0.237 174 G C -0.096 174.825 174.900 0.036 0.000 1.002 174 G CA -0.273 44.840 45.100 0.020 0.000 0.702 174 G HN 0.611 nan 8.290 nan 0.000 0.515 175 L N -0.088 121.166 121.223 0.053 0.000 2.559 175 L HA 0.397 4.867 4.340 0.216 0.000 0.282 175 L C 1.458 178.347 176.870 0.030 0.000 1.232 175 L CA 1.411 56.308 54.840 0.095 0.000 0.885 175 L CB 0.433 42.547 42.059 0.091 0.000 1.131 175 L HN 0.258 nan 8.230 nan 0.000 0.498 176 K N 3.610 124.026 120.400 0.027 0.000 2.262 176 K HA 0.151 4.601 4.320 0.216 0.000 0.200 176 K C -0.745 175.575 176.600 -0.466 0.000 1.058 176 K CA 0.564 56.718 56.287 -0.222 0.000 0.974 176 K CB 0.316 32.696 32.500 -0.200 0.000 0.910 176 K HN 0.475 nan 8.250 nan 0.000 0.484 177 Y N 1.137 121.541 120.300 0.172 0.000 2.421 177 Y HA 0.298 4.980 4.550 0.219 0.000 0.339 177 Y C -0.553 175.552 175.900 0.342 0.000 0.996 177 Y CA -1.174 57.041 58.100 0.191 0.000 1.046 177 Y CB 1.523 40.052 38.460 0.115 0.000 1.226 177 Y HN -0.304 nan 8.280 nan 0.000 0.445 178 K N 4.311 124.909 120.400 0.330 0.000 2.295 178 K HA 0.257 4.707 4.320 0.216 0.000 0.270 178 K C -2.492 174.285 176.600 0.295 0.000 1.011 178 K CA -1.655 54.761 56.287 0.214 0.000 0.953 178 K CB 0.216 32.767 32.500 0.085 0.000 0.956 178 K HN 0.284 nan 8.250 nan 0.000 0.477 179 P HA -0.081 nan 4.420 nan 0.000 0.265 179 P C -0.499 176.852 177.300 0.084 0.000 1.193 179 P CA 0.283 63.447 63.100 0.106 0.000 0.765 179 P CB 0.908 32.459 31.700 -0.250 0.000 0.823 180 A N 3.201 126.093 122.820 0.120 0.000 2.030 180 A HA 0.205 4.655 4.320 0.216 0.000 0.215 180 A C 0.681 178.285 177.584 0.034 0.000 1.164 180 A CA 1.086 53.167 52.037 0.074 0.000 0.697 180 A CB 0.119 19.178 19.000 0.100 0.000 0.827 180 A HN 0.424 nan 8.150 nan 0.000 0.457 181 V N -0.037 119.893 119.914 0.027 0.000 2.888 181 V HA 0.307 4.557 4.120 0.216 0.000 0.309 181 V C -1.061 175.015 176.094 -0.030 0.000 1.114 181 V CA -0.906 61.399 62.300 0.008 0.000 0.940 181 V CB 1.996 33.843 31.823 0.040 0.000 1.021 181 V HN 0.494 nan 8.190 nan 0.000 0.426 182 N N 2.684 121.368 118.700 -0.026 0.000 2.483 182 N HA 0.363 5.233 4.740 0.216 0.000 0.267 182 N C -0.878 174.636 175.510 0.007 0.000 0.998 182 N CA -0.436 52.594 53.050 -0.033 0.000 0.918 182 N CB 1.480 39.964 38.487 -0.004 0.000 1.215 182 N HN 0.796 nan 8.380 nan 0.000 0.500 183 Q N 5.697 125.509 119.800 0.020 0.000 2.331 183 Q HA 0.400 4.870 4.340 0.216 0.000 0.257 183 Q C -0.791 175.269 176.000 0.101 0.000 0.957 183 Q CA -0.542 55.311 55.803 0.083 0.000 0.923 183 Q CB 0.731 29.541 28.738 0.120 0.000 1.212 183 Q HN 0.684 nan 8.270 nan 0.000 0.443 184 I N -0.175 120.389 120.570 -0.011 0.000 2.934 184 I HA 0.546 4.846 4.170 0.216 0.000 0.306 184 I C -0.690 174.987 176.117 -0.733 0.000 1.110 184 I CA -1.185 59.978 61.300 -0.229 0.000 1.019 184 I CB 2.132 40.075 38.000 -0.094 0.000 1.227 184 I HN 0.535 nan 8.210 nan 0.000 0.434 185 E N 2.845 122.354 120.200 -1.151 0.000 2.376 185 E HA 0.261 4.741 4.350 0.216 0.000 0.266 185 E C -1.490 174.812 176.600 -0.497 0.000 1.009 185 E CA -0.120 55.639 56.400 -1.069 0.000 0.902 185 E CB 0.937 30.263 29.700 -0.624 0.000 0.972 185 E HN 0.726 nan 8.360 nan 0.000 0.439 186 C N 7.032 126.135 119.300 -0.329 0.000 2.871 186 C HA 0.534 5.124 4.460 0.216 0.000 0.378 186 C C -1.453 173.479 174.990 -0.097 0.000 1.052 186 C CA -0.309 58.544 59.018 -0.276 0.000 1.250 186 C CB 0.437 28.075 27.740 -0.171 0.000 1.689 186 C HN 1.002 nan 8.230 nan 0.000 0.506 187 H N 2.329 121.483 119.070 0.141 0.000 2.917 187 H HA 0.319 5.002 4.556 0.211 0.000 0.299 187 H C -2.881 172.609 175.328 0.269 0.000 1.418 187 H CA -1.070 55.106 56.048 0.214 0.000 1.138 187 H CB 0.525 30.382 29.762 0.159 0.000 1.830 187 H HN 0.114 nan 8.280 nan 0.000 0.514 188 P HA -0.128 nan 4.420 nan 0.000 0.219 188 P C 0.654 178.198 177.300 0.407 0.000 1.146 188 P CA 1.434 64.680 63.100 0.243 0.000 0.808 188 P CB -0.082 31.581 31.700 -0.061 0.000 0.779 189 Y N -1.878 118.710 120.300 0.479 0.000 2.546 189 Y HA 0.310 4.991 4.550 0.218 0.000 0.287 189 Y C 1.038 177.184 175.900 0.409 0.000 1.158 189 Y CA -0.426 57.932 58.100 0.430 0.000 1.307 189 Y CB -0.407 38.308 38.460 0.425 0.000 1.036 189 Y HN -0.105 nan 8.280 nan 0.000 0.532 190 L N 0.288 121.730 121.223 0.365 0.000 2.492 190 L HA 0.274 4.744 4.340 0.216 0.000 0.259 190 L C 0.798 177.637 176.870 -0.050 0.000 1.229 190 L CA 0.085 54.951 54.840 0.043 0.000 0.903 190 L CB 0.417 42.363 42.059 -0.187 0.000 1.114 190 L HN 0.049 nan 8.230 nan 0.000 0.494 191 T N -2.020 112.573 114.554 0.065 0.000 3.081 191 T HA 0.044 4.524 4.350 0.216 0.000 0.255 191 T C 0.692 175.380 174.700 -0.020 0.000 1.113 191 T CA 0.321 62.459 62.100 0.063 0.000 1.082 191 T CB -0.090 68.861 68.868 0.138 0.000 0.939 191 T HN 0.542 nan 8.240 nan 0.000 0.506 192 Q N 0.499 120.280 119.800 -0.032 0.000 2.481 192 Q HA -0.236 4.233 4.340 0.216 0.000 0.272 192 Q C 0.715 176.678 176.000 -0.062 0.000 1.157 192 Q CA 1.063 56.840 55.803 -0.043 0.000 0.935 192 Q CB -1.883 26.819 28.738 -0.060 0.000 1.338 192 Q HN 0.791 nan 8.270 nan 0.000 0.494 193 E N 0.440 120.597 120.200 -0.071 0.000 2.058 193 E HA -0.219 4.261 4.350 0.216 0.000 0.194 193 E C 1.552 178.049 176.600 -0.171 0.000 0.997 193 E CA 1.594 57.932 56.400 -0.102 0.000 0.801 193 E CB -0.000 29.648 29.700 -0.086 0.000 0.746 193 E HN 0.265 nan 8.360 nan 0.000 0.450 194 K N 0.536 120.760 120.400 -0.293 0.000 2.057 194 K HA -0.100 4.350 4.320 0.216 0.000 0.206 194 K C 1.949 178.283 176.600 -0.445 0.000 1.050 194 K CA 0.501 56.408 56.287 -0.633 0.000 0.935 194 K CB -0.256 31.511 32.500 -1.222 0.000 0.715 194 K HN 0.006 nan 8.250 nan 0.000 0.439 195 L N 0.792 121.958 121.223 -0.094 0.000 2.109 195 L HA 0.025 4.495 4.340 0.216 0.000 0.207 195 L C 1.660 178.628 176.870 0.164 0.000 1.086 195 L CA 1.446 56.431 54.840 0.242 0.000 0.760 195 L CB -0.223 42.001 42.059 0.274 0.000 0.910 195 L HN 0.169 nan 8.230 nan 0.000 0.437 196 I N -0.875 119.715 120.570 0.034 0.000 2.226 196 I HA -0.293 4.007 4.170 0.216 0.000 0.245 196 I C 2.452 178.562 176.117 -0.011 0.000 1.100 196 I CA 1.155 62.454 61.300 -0.002 0.000 1.374 196 I CB -0.194 37.772 38.000 -0.057 0.000 1.057 196 I HN 0.358 nan 8.210 nan 0.000 0.413 197 Q N 0.275 120.055 119.800 -0.032 0.000 2.119 197 Q HA -0.251 4.219 4.340 0.216 0.000 0.201 197 Q C 2.056 178.067 176.000 0.018 0.000 0.972 197 Q CA 1.766 57.547 55.803 -0.037 0.000 0.847 197 Q CB -0.457 28.234 28.738 -0.079 0.000 0.903 197 Q HN 0.558 nan 8.270 nan 0.000 0.433 198 Y N -0.571 119.720 120.300 -0.016 0.000 2.114 198 Y HA -0.284 4.393 4.550 0.212 0.000 0.284 198 Y C 2.173 178.109 175.900 0.060 0.000 1.143 198 Y CA 1.848 59.992 58.100 0.073 0.000 1.135 198 Y CB -0.731 37.865 38.460 0.227 0.000 0.980 198 Y HN 0.219 nan 8.280 nan 0.000 0.499 199 C N 0.730 119.980 119.300 -0.083 0.000 2.429 199 C HA -0.201 4.389 4.460 0.216 0.000 0.277 199 C C 2.584 177.452 174.990 -0.204 0.000 1.262 199 C CA 1.485 60.375 59.018 -0.212 0.000 1.733 199 C CB -1.227 26.502 27.740 -0.018 0.000 2.010 199 C HN 0.643 nan 8.230 nan 0.000 0.483 200 Q N 0.932 120.658 119.800 -0.124 0.000 2.230 200 Q HA -0.124 4.346 4.340 0.216 0.000 0.202 200 Q C 2.305 178.235 176.000 -0.116 0.000 0.963 200 Q CA 1.683 57.424 55.803 -0.103 0.000 0.866 200 Q CB -0.239 28.454 28.738 -0.076 0.000 0.931 200 Q HN 0.855 nan 8.270 nan 0.000 0.452 201 S N 0.192 115.808 115.700 -0.141 0.000 2.481 201 S HA -0.017 4.583 4.470 0.216 0.000 0.231 201 S C 1.414 175.920 174.600 -0.158 0.000 0.996 201 S CA 0.551 58.677 58.200 -0.123 0.000 0.942 201 S CB 0.177 63.324 63.200 -0.089 0.000 0.768 201 S HN 0.093 nan 8.310 nan 0.000 0.520 202 K N 0.733 120.987 120.400 -0.243 0.000 2.373 202 K HA 0.333 4.783 4.320 0.216 0.000 0.202 202 K C 1.168 177.684 176.600 -0.140 0.000 1.025 202 K CA 0.438 56.594 56.287 -0.219 0.000 1.115 202 K CB -0.087 32.198 32.500 -0.358 0.000 0.858 202 K HN 0.509 nan 8.250 nan 0.000 0.525 203 G N 2.077 110.809 108.800 -0.113 0.000 2.160 203 G HA2 -0.264 3.826 3.960 0.216 0.000 0.251 203 G HA3 -0.264 3.826 3.960 0.216 0.000 0.251 203 G C 0.018 174.879 174.900 -0.065 0.000 1.008 203 G CA 0.025 45.082 45.100 -0.072 0.000 0.724 203 G HN 0.323 nan 8.290 nan 0.000 0.514 204 I N 0.650 121.166 120.570 -0.090 0.000 2.321 204 I HA 0.344 4.643 4.170 0.216 0.000 0.291 204 I C 0.790 176.874 176.117 -0.056 0.000 0.998 204 I CA -1.032 60.227 61.300 -0.069 0.000 1.227 204 I CB 1.681 39.626 38.000 -0.091 0.000 1.368 204 I HN -0.122 nan 8.210 nan 0.000 0.466 205 V N 7.630 127.522 119.914 -0.037 0.000 2.614 205 V HA 0.136 4.386 4.120 0.216 0.000 0.291 205 V C 0.276 176.356 176.094 -0.025 0.000 1.049 205 V CA -0.340 61.938 62.300 -0.036 0.000 1.038 205 V CB 1.590 33.392 31.823 -0.036 0.000 0.980 205 V HN 0.373 nan 8.190 nan 0.000 0.481 206 V N 4.537 124.434 119.914 -0.028 0.000 2.427 206 V HA 0.373 4.623 4.120 0.216 0.000 0.286 206 V C 0.345 176.436 176.094 -0.005 0.000 1.034 206 V CA -0.343 61.947 62.300 -0.016 0.000 0.893 206 V CB 1.851 33.657 31.823 -0.029 0.000 0.982 206 V HN 0.955 nan 8.190 nan 0.000 0.452 207 T N 4.283 118.853 114.554 0.027 0.000 2.771 207 T HA 0.594 5.073 4.350 0.216 0.000 0.281 207 T C 0.149 174.880 174.700 0.053 0.000 0.982 207 T CA -0.236 61.904 62.100 0.066 0.000 0.978 207 T CB 1.424 70.371 68.868 0.132 0.000 0.930 207 T HN 0.884 nan 8.240 nan 0.000 0.447 208 A N 3.910 126.755 122.820 0.042 0.000 2.302 208 A HA 0.595 5.045 4.320 0.216 0.000 0.295 208 A C -0.301 177.368 177.584 0.142 0.000 1.235 208 A CA -0.588 51.464 52.037 0.024 0.000 0.876 208 A CB -0.358 18.641 19.000 -0.000 0.000 1.133 208 A HN 0.808 nan 8.150 nan 0.000 0.533 209 Y N 0.877 121.249 120.300 0.120 0.000 2.545 209 Y HA 0.595 5.213 4.550 0.113 0.000 0.324 209 Y C 0.612 176.653 175.900 0.234 0.000 1.220 209 Y CA -1.610 56.594 58.100 0.172 0.000 1.290 209 Y CB 0.155 38.722 38.460 0.179 0.000 1.355 209 Y HN 0.729 nan 8.280 nan 0.000 0.516 210 S N 1.207 117.281 115.700 0.622 0.000 3.491 210 S HA -0.128 4.471 4.470 0.216 0.000 0.371 210 S C -1.784 173.050 174.600 0.390 0.000 0.980 210 S CA 0.706 59.206 58.200 0.500 0.000 1.204 210 S CB -1.322 62.260 63.200 0.637 0.000 0.915 210 S HN 0.836 nan 8.310 nan 0.000 0.482 211 P HA 0.013 nan 4.420 nan 0.000 0.229 211 P C 0.819 178.225 177.300 0.177 0.000 1.160 211 P CA 0.708 63.957 63.100 0.249 0.000 0.777 211 P CB 0.007 31.817 31.700 0.183 0.000 0.814 212 L N -1.905 119.398 121.223 0.133 0.000 2.667 212 L HA 0.423 4.893 4.340 0.216 0.000 0.232 212 L C 1.442 178.322 176.870 0.017 0.000 1.138 212 L CA 0.450 55.323 54.840 0.056 0.000 0.921 212 L CB -0.580 41.510 42.059 0.051 0.000 1.180 212 L HN 0.047 nan 8.230 nan 0.000 0.487 213 G N -0.358 108.462 108.800 0.034 0.000 2.175 213 G HA2 -0.324 3.766 3.960 0.216 0.000 0.244 213 G HA3 -0.324 3.766 3.960 0.216 0.000 0.244 213 G C 0.532 175.544 174.900 0.188 0.000 0.982 213 G CA 0.237 45.366 45.100 0.049 0.000 0.641 213 G HN 0.276 nan 8.290 nan 0.000 0.527 214 S N 0.117 115.904 115.700 0.145 0.000 3.524 214 S HA -0.155 4.445 4.470 0.216 0.000 0.377 214 S C 0.085 174.685 174.600 -0.001 0.000 0.949 214 S CA 1.198 59.445 58.200 0.079 0.000 1.264 214 S CB -0.348 62.959 63.200 0.178 0.000 0.918 214 S HN 0.679 nan 8.310 nan 0.000 0.517 215 P HA -0.092 nan 4.420 nan 0.000 0.221 215 P C 0.763 177.990 177.300 -0.120 0.000 1.145 215 P CA 1.505 64.583 63.100 -0.037 0.000 0.795 215 P CB -0.161 31.517 31.700 -0.036 0.000 0.775 216 D N -0.448 119.830 120.400 -0.203 0.000 2.328 216 D HA -0.047 4.723 4.640 0.216 0.000 0.221 216 D C 0.718 176.742 176.300 -0.459 0.000 1.072 216 D CA -0.274 53.551 54.000 -0.290 0.000 0.850 216 D CB -0.811 39.809 40.800 -0.300 0.000 0.922 216 D HN 0.257 nan 8.370 nan 0.000 0.516 217 R N 1.259 121.450 120.500 -0.514 0.000 2.538 217 R HA 0.089 4.559 4.340 0.216 0.000 0.282 217 R C -1.674 174.135 176.300 -0.819 0.000 1.009 217 R CA -0.732 54.868 56.100 -0.833 0.000 1.063 217 R CB -0.251 29.541 30.300 -0.848 0.000 0.945 217 R HN -0.092 nan 8.270 nan 0.000 0.414 218 P HA -0.076 nan 4.420 nan 0.000 0.242 218 P C -0.124 177.103 177.300 -0.122 0.000 1.197 218 P CA 0.645 63.550 63.100 -0.324 0.000 0.765 218 P CB -0.091 31.550 31.700 -0.099 0.000 0.936 219 W N -1.441 119.906 121.300 0.079 0.000 2.991 219 W HA 0.690 5.472 4.660 0.203 0.000 0.391 219 W C 0.038 176.614 176.519 0.096 0.000 1.054 219 W CA -0.969 56.422 57.345 0.076 0.000 1.856 219 W CB -1.054 28.452 29.460 0.078 0.000 1.132 219 W HN -0.155 nan 8.180 nan 0.000 0.601 220 A N 2.402 125.203 122.820 -0.032 0.000 2.531 220 A HA 0.286 4.736 4.320 0.216 0.000 0.236 220 A C 0.302 177.965 177.584 0.132 0.000 1.062 220 A CA 0.192 52.277 52.037 0.080 0.000 0.760 220 A CB 0.235 19.225 19.000 -0.017 0.000 0.995 220 A HN 0.354 nan 8.150 nan 0.000 0.501 221 K N 2.889 123.394 120.400 0.175 0.000 2.207 221 K HA 0.379 4.829 4.320 0.216 0.000 0.255 221 K C -1.985 174.669 176.600 0.090 0.000 0.941 221 K CA -1.861 54.505 56.287 0.132 0.000 0.825 221 K CB 1.868 34.462 32.500 0.157 0.000 1.119 221 K HN 0.383 nan 8.250 nan 0.000 0.430 222 P HA -0.200 nan 4.420 nan 0.000 0.222 222 P C 0.699 178.008 177.300 0.014 0.000 1.147 222 P CA 1.196 64.312 63.100 0.027 0.000 0.790 222 P CB 0.269 31.979 31.700 0.017 0.000 0.780 223 E N -0.424 119.791 120.200 0.024 0.000 2.481 223 E HA -0.032 4.448 4.350 0.216 0.000 0.195 223 E C -0.217 176.370 176.600 -0.021 0.000 1.047 223 E CA 0.240 56.640 56.400 0.000 0.000 0.867 223 E CB -0.658 29.050 29.700 0.012 0.000 0.858 223 E HN 0.181 nan 8.360 nan 0.000 0.513 224 D N 4.013 124.422 120.400 0.014 0.000 2.423 224 D HA 0.124 4.893 4.640 0.216 0.000 0.238 224 D C -1.939 174.230 176.300 -0.218 0.000 1.142 224 D CA -1.308 52.668 54.000 -0.040 0.000 0.884 224 D CB 0.328 41.223 40.800 0.159 0.000 1.199 224 D HN 0.111 nan 8.370 nan 0.000 0.438 225 P HA -0.007 nan 4.420 nan 0.000 0.267 225 P C -0.538 176.562 177.300 -0.333 0.000 1.200 225 P CA -0.140 62.655 63.100 -0.508 0.000 0.772 225 P CB 0.576 31.713 31.700 -0.937 0.000 0.855 226 S N 2.627 118.263 115.700 -0.107 0.000 2.667 226 S HA 0.248 4.848 4.470 0.216 0.000 0.304 226 S C 1.192 175.795 174.600 0.004 0.000 1.135 226 S CA -0.765 57.410 58.200 -0.042 0.000 1.125 226 S CB -0.294 62.879 63.200 -0.044 0.000 0.996 226 S HN 0.303 nan 8.310 nan 0.000 0.474 227 L N 4.156 125.337 121.223 -0.070 0.000 2.013 227 L HA -0.136 4.334 4.340 0.216 0.000 0.212 227 L C 2.122 178.920 176.870 -0.119 0.000 1.073 227 L CA 1.599 56.298 54.840 -0.234 0.000 0.753 227 L CB -0.377 41.465 42.059 -0.361 0.000 0.890 227 L HN 0.660 nan 8.230 nan 0.000 0.432 228 L N -0.768 120.410 121.223 -0.075 0.000 2.353 228 L HA -0.187 4.282 4.340 0.216 0.000 0.220 228 L C 1.773 178.620 176.870 -0.038 0.000 1.133 228 L CA 1.032 55.844 54.840 -0.047 0.000 0.798 228 L CB -0.263 41.778 42.059 -0.029 0.000 0.922 228 L HN 0.307 nan 8.230 nan 0.000 0.445 229 E N -1.373 118.805 120.200 -0.037 0.000 2.498 229 E HA -0.012 4.468 4.350 0.216 0.000 0.203 229 E C 0.080 176.658 176.600 -0.036 0.000 1.013 229 E CA -0.283 56.097 56.400 -0.033 0.000 0.927 229 E CB 0.322 30.003 29.700 -0.033 0.000 1.012 229 E HN 0.187 nan 8.360 nan 0.000 0.482 230 D N 2.099 122.478 120.400 -0.036 0.000 2.382 230 D HA -0.018 4.751 4.640 0.216 0.000 0.259 230 D C -1.431 174.839 176.300 -0.051 0.000 1.224 230 D CA -1.859 52.115 54.000 -0.043 0.000 0.894 230 D CB 1.226 42.008 40.800 -0.030 0.000 1.127 230 D HN -0.028 nan 8.370 nan 0.000 0.487 231 P HA -0.093 nan 4.420 nan 0.000 0.222 231 P C 1.063 178.344 177.300 -0.030 0.000 1.147 231 P CA 0.750 63.826 63.100 -0.039 0.000 0.790 231 P CB 0.394 32.071 31.700 -0.040 0.000 0.780 232 R N -0.288 120.179 120.500 -0.056 0.000 2.073 232 R HA 0.033 4.503 4.340 0.216 0.000 0.229 232 R C 2.524 178.863 176.300 0.065 0.000 1.120 232 R CA 1.086 57.181 56.100 -0.009 0.000 0.967 232 R CB -0.756 29.483 30.300 -0.102 0.000 0.862 232 R HN 0.237 nan 8.270 nan 0.000 0.436 233 I N 1.011 121.605 120.570 0.040 0.000 2.315 233 I HA -0.228 4.072 4.170 0.216 0.000 0.248 233 I C 1.970 178.103 176.117 0.027 0.000 1.117 233 I CA 1.290 62.621 61.300 0.053 0.000 1.404 233 I CB -0.234 37.771 38.000 0.008 0.000 1.071 233 I HN 0.085 nan 8.210 nan 0.000 0.419 234 K N 1.122 121.526 120.400 0.006 0.000 2.152 234 K HA -0.136 4.313 4.320 0.216 0.000 0.206 234 K C 2.238 178.845 176.600 0.011 0.000 1.048 234 K CA 1.461 57.749 56.287 0.001 0.000 0.933 234 K CB -0.220 32.273 32.500 -0.011 0.000 0.721 234 K HN 0.335 nan 8.250 nan 0.000 0.447 235 A N 1.010 123.841 122.820 0.018 0.000 1.929 235 A HA -0.085 4.365 4.320 0.216 0.000 0.216 235 A C 2.052 179.657 177.584 0.036 0.000 1.176 235 A CA 1.035 53.084 52.037 0.019 0.000 0.628 235 A CB -0.397 18.615 19.000 0.020 0.000 0.816 235 A HN 0.148 nan 8.150 nan 0.000 0.444 236 I N -0.117 120.492 120.570 0.066 0.000 2.202 236 I HA -0.259 4.041 4.170 0.216 0.000 0.242 236 I C 2.977 179.194 176.117 0.167 0.000 1.091 236 I CA 1.011 62.382 61.300 0.118 0.000 1.368 236 I CB -0.346 37.724 38.000 0.117 0.000 1.058 236 I HN 0.334 nan 8.210 nan 0.000 0.410 237 A N 0.860 123.737 122.820 0.094 0.000 1.873 237 A HA -0.260 4.189 4.320 0.216 0.000 0.218 237 A C 2.545 180.144 177.584 0.025 0.000 1.193 237 A CA 2.279 54.348 52.037 0.053 0.000 0.629 237 A CB -1.086 17.919 19.000 0.007 0.000 0.826 237 A HN 0.442 nan 8.150 nan 0.000 0.447 238 A N 0.003 122.826 122.820 0.006 0.000 1.933 238 A HA -0.189 4.261 4.320 0.216 0.000 0.218 238 A C 2.125 179.686 177.584 -0.038 0.000 1.175 238 A CA 2.153 54.178 52.037 -0.020 0.000 0.628 238 A CB -0.504 18.484 19.000 -0.019 0.000 0.814 238 A HN 0.670 nan 8.150 nan 0.000 0.444 239 K N -1.135 119.236 120.400 -0.049 0.000 2.147 239 K HA -0.203 4.247 4.320 0.216 0.000 0.205 239 K C 1.385 177.848 176.600 -0.228 0.000 1.049 239 K CA 1.679 57.880 56.287 -0.142 0.000 0.936 239 K CB -0.328 32.063 32.500 -0.181 0.000 0.722 239 K HN 0.646 nan 8.250 nan 0.000 0.446 240 H N 0.093 119.129 119.070 -0.058 0.000 2.539 240 H HA 0.099 4.787 4.556 0.219 0.000 0.269 240 H C -0.030 175.189 175.328 -0.182 0.000 0.980 240 H CA 0.455 56.440 56.048 -0.104 0.000 1.152 240 H CB 0.112 29.788 29.762 -0.142 0.000 1.407 240 H HN 0.350 nan 8.280 nan 0.000 0.564 241 N N 0.941 119.606 118.700 -0.057 0.000 2.754 241 N HA -0.153 4.717 4.740 0.216 0.000 0.248 241 N C -0.731 174.690 175.510 -0.150 0.000 1.093 241 N CA 0.580 53.579 53.050 -0.085 0.000 0.699 241 N CB -0.121 38.326 38.487 -0.067 0.000 1.016 241 N HN 0.203 nan 8.380 nan 0.000 0.552 242 K N -0.606 119.679 120.400 -0.192 0.000 2.395 242 K HA 0.511 4.961 4.320 0.216 0.000 0.245 242 K C 0.456 176.976 176.600 -0.134 0.000 1.017 242 K CA -0.466 55.663 56.287 -0.262 0.000 0.852 242 K CB 1.134 33.270 32.500 -0.607 0.000 1.311 242 K HN 0.177 nan 8.250 nan 0.000 0.452 243 T N -2.578 111.918 114.554 -0.096 0.000 2.849 243 T HA 0.030 4.510 4.350 0.216 0.000 0.284 243 T C 1.369 176.055 174.700 -0.023 0.000 1.004 243 T CA -0.108 61.966 62.100 -0.042 0.000 1.021 243 T CB 1.078 69.935 68.868 -0.018 0.000 1.013 243 T HN 0.550 nan 8.240 nan 0.000 0.527 244 T N 0.378 114.926 114.554 -0.009 0.000 2.788 244 T HA -0.084 4.396 4.350 0.216 0.000 0.268 244 T C 2.229 176.938 174.700 0.015 0.000 1.044 244 T CA 1.680 63.780 62.100 0.001 0.000 1.139 244 T CB -1.114 67.748 68.868 -0.010 0.000 0.867 244 T HN 0.793 nan 8.240 nan 0.000 0.454 245 A N 0.762 123.594 122.820 0.019 0.000 1.917 245 A HA -0.185 4.265 4.320 0.216 0.000 0.219 245 A C 2.291 179.913 177.584 0.063 0.000 1.182 245 A CA 2.051 54.112 52.037 0.039 0.000 0.633 245 A CB -0.770 18.255 19.000 0.043 0.000 0.819 245 A HN 0.694 nan 8.150 nan 0.000 0.448 246 Q N -0.790 119.049 119.800 0.064 0.000 2.079 246 Q HA -0.090 4.380 4.340 0.216 0.000 0.200 246 Q C 2.180 178.307 176.000 0.211 0.000 0.974 246 Q CA 1.530 57.402 55.803 0.114 0.000 0.840 246 Q CB -0.285 28.480 28.738 0.045 0.000 0.898 246 Q HN 0.496 nan 8.270 nan 0.000 0.430 247 V N 1.082 121.093 119.914 0.162 0.000 2.295 247 V HA -0.261 3.989 4.120 0.216 0.000 0.246 247 V C 2.128 178.294 176.094 0.118 0.000 1.049 247 V CA 1.559 63.964 62.300 0.174 0.000 1.024 247 V CB -0.428 31.449 31.823 0.089 0.000 0.648 247 V HN 0.360 nan 8.190 nan 0.000 0.447 248 L N -0.999 120.275 121.223 0.086 0.000 2.275 248 L HA -0.116 4.354 4.340 0.216 0.000 0.215 248 L C 2.163 179.119 176.870 0.142 0.000 1.119 248 L CA 1.329 56.232 54.840 0.105 0.000 0.790 248 L CB -0.324 41.773 42.059 0.063 0.000 0.919 248 L HN 0.304 nan 8.230 nan 0.000 0.443 249 I N -1.086 119.540 120.570 0.094 0.000 2.494 249 I HA -0.146 4.154 4.170 0.216 0.000 0.250 249 I C 2.633 178.728 176.117 -0.035 0.000 1.112 249 I CA 0.368 61.692 61.300 0.040 0.000 1.438 249 I CB -0.059 37.956 38.000 0.025 0.000 1.111 249 I HN 0.095 nan 8.210 nan 0.000 0.431 250 R N 1.068 121.534 120.500 -0.056 0.000 2.120 250 R HA -0.199 4.271 4.340 0.216 0.000 0.234 250 R C 2.104 178.338 176.300 -0.110 0.000 1.123 250 R CA 1.432 57.403 56.100 -0.215 0.000 0.975 250 R CB -0.833 29.213 30.300 -0.422 0.000 0.866 250 R HN 0.252 nan 8.270 nan 0.000 0.446 251 F N 2.365 122.231 119.950 -0.140 0.000 2.043 251 F HA -0.082 4.576 4.527 0.219 0.000 0.297 251 F C -0.978 174.764 175.800 -0.098 0.000 1.121 251 F CA 1.277 59.214 58.000 -0.105 0.000 1.199 251 F CB -1.168 37.801 39.000 -0.052 0.000 0.968 251 F HN 0.093 nan 8.300 nan 0.000 0.478 252 P HA -0.181 nan 4.420 nan 0.000 0.220 252 P C 1.946 179.100 177.300 -0.243 0.000 1.148 252 P CA 1.881 64.777 63.100 -0.341 0.000 0.803 252 P CB -0.404 31.193 31.700 -0.172 0.000 0.782 253 M N -0.663 118.816 119.600 -0.201 0.000 2.213 253 M HA -0.145 4.465 4.480 0.216 0.000 0.263 253 M C 2.038 178.222 176.300 -0.194 0.000 1.062 253 M CA 1.714 56.893 55.300 -0.202 0.000 1.105 253 M CB -0.726 31.707 32.600 -0.277 0.000 1.385 253 M HN -0.021 nan 8.290 nan 0.000 0.417 254 Q N -0.302 119.374 119.800 -0.205 0.000 2.403 254 Q HA 0.046 4.516 4.340 0.216 0.000 0.203 254 Q C 0.981 176.880 176.000 -0.168 0.000 0.932 254 Q CA 0.244 55.945 55.803 -0.171 0.000 0.945 254 Q CB 0.303 28.953 28.738 -0.148 0.000 1.045 254 Q HN 0.504 nan 8.270 nan 0.000 0.511 255 R N 0.298 120.670 120.500 -0.213 0.000 2.432 255 R HA 0.137 4.607 4.340 0.216 0.000 0.260 255 R C 0.060 176.267 176.300 -0.155 0.000 0.935 255 R CA -0.088 55.888 56.100 -0.208 0.000 1.080 255 R CB 0.045 30.155 30.300 -0.316 0.000 1.155 255 R HN 0.261 nan 8.270 nan 0.000 0.531 256 N N 1.097 119.717 118.700 -0.134 0.000 2.754 256 N HA -0.162 4.708 4.740 0.216 0.000 0.248 256 N C -0.942 174.509 175.510 -0.097 0.000 1.093 256 N CA 0.006 52.995 53.050 -0.102 0.000 0.699 256 N CB -0.580 37.857 38.487 -0.084 0.000 1.016 256 N HN 0.173 nan 8.380 nan 0.000 0.552 257 L N 0.414 121.569 121.223 -0.113 0.000 2.334 257 L HA 0.631 5.101 4.340 0.216 0.000 0.270 257 L C 0.754 177.587 176.870 -0.061 0.000 1.018 257 L CA -1.089 53.698 54.840 -0.089 0.000 0.811 257 L CB 1.611 43.603 42.059 -0.112 0.000 1.271 257 L HN -0.237 nan 8.230 nan 0.000 0.443 258 V N 1.688 121.590 119.914 -0.020 0.000 2.686 258 V HA 0.436 4.686 4.120 0.216 0.000 0.295 258 V C -0.082 176.041 176.094 0.049 0.000 1.057 258 V CA -0.466 61.854 62.300 0.033 0.000 1.012 258 V CB 2.010 33.878 31.823 0.075 0.000 1.006 258 V HN 0.474 nan 8.190 nan 0.000 0.477 259 V N 5.967 125.920 119.914 0.065 0.000 2.808 259 V HA 0.616 4.866 4.120 0.216 0.000 0.308 259 V C -0.647 175.495 176.094 0.081 0.000 1.099 259 V CA -0.546 61.794 62.300 0.067 0.000 0.920 259 V CB 2.064 33.904 31.823 0.029 0.000 1.014 259 V HN 0.808 nan 8.190 nan 0.000 0.425 260 I N 4.436 125.071 120.570 0.108 0.000 2.925 260 I HA 0.543 4.843 4.170 0.216 0.000 0.296 260 I C -2.609 173.591 176.117 0.140 0.000 1.413 260 I CA -1.750 59.603 61.300 0.089 0.000 0.932 260 I CB 1.360 39.399 38.000 0.065 0.000 1.873 260 I HN 0.369 nan 8.210 nan 0.000 0.619 261 P HA 0.040 nan 4.420 nan 0.000 0.271 261 P C -0.725 176.649 177.300 0.125 0.000 1.216 261 P CA 0.008 63.197 63.100 0.149 0.000 0.776 261 P CB 1.330 33.124 31.700 0.156 0.000 0.881 262 K N 2.135 122.585 120.400 0.084 0.000 2.185 262 K HA 0.465 4.915 4.320 0.216 0.000 0.269 262 K C -0.905 175.695 176.600 -0.000 0.000 0.987 262 K CA -0.346 55.957 56.287 0.027 0.000 0.865 262 K CB 0.885 33.382 32.500 -0.005 0.000 1.090 262 K HN 0.511 nan 8.250 nan 0.000 0.450 263 S N 2.240 117.924 115.700 -0.027 0.000 2.547 263 S HA 0.338 4.938 4.470 0.216 0.000 0.270 263 S C -0.218 174.345 174.600 -0.063 0.000 1.150 263 S CA -0.494 57.683 58.200 -0.039 0.000 0.850 263 S CB 1.238 64.434 63.200 -0.005 0.000 1.118 263 S HN 0.415 nan 8.310 nan 0.000 0.461 264 V N 0.469 120.347 119.914 -0.059 0.000 3.477 264 V HA 0.447 4.697 4.120 0.216 0.000 0.297 264 V C 0.278 176.346 176.094 -0.044 0.000 1.433 264 V CA 0.074 62.339 62.300 -0.058 0.000 1.052 264 V CB 0.043 31.831 31.823 -0.058 0.000 0.895 264 V HN 0.711 nan 8.190 nan 0.000 0.438 265 T N 3.392 117.926 114.554 -0.034 0.000 2.727 265 T HA 0.355 4.835 4.350 0.216 0.000 0.298 265 T C -1.717 172.977 174.700 -0.010 0.000 0.942 265 T CA -0.725 61.363 62.100 -0.020 0.000 0.997 265 T CB 1.486 70.346 68.868 -0.014 0.000 0.917 265 T HN 0.188 nan 8.240 nan 0.000 0.487 266 P HA -0.234 nan 4.420 nan 0.000 0.216 266 P C 1.804 179.118 177.300 0.024 0.000 1.154 266 P CA 1.068 64.169 63.100 0.000 0.000 0.865 266 P CB 0.210 31.910 31.700 -0.001 0.000 0.789 267 E N 0.255 120.469 120.200 0.023 0.000 2.077 267 E HA -0.206 4.274 4.350 0.216 0.000 0.193 267 E C 1.980 178.612 176.600 0.054 0.000 0.989 267 E CA 1.311 57.733 56.400 0.036 0.000 0.800 267 E CB -0.909 28.805 29.700 0.024 0.000 0.746 267 E HN 0.291 nan 8.360 nan 0.000 0.452 268 R N 0.464 120.991 120.500 0.046 0.000 2.090 268 R HA 0.077 4.547 4.340 0.216 0.000 0.228 268 R C 2.698 179.062 176.300 0.108 0.000 1.110 268 R CA 1.137 57.276 56.100 0.063 0.000 0.973 268 R CB -0.372 29.952 30.300 0.039 0.000 0.869 268 R HN 0.199 nan 8.270 nan 0.000 0.440 269 I N 0.722 121.344 120.570 0.087 0.000 2.163 269 I HA -0.312 3.988 4.170 0.216 0.000 0.243 269 I C 2.609 178.899 176.117 0.290 0.000 1.085 269 I CA 1.488 62.864 61.300 0.126 0.000 1.347 269 I CB -0.464 37.520 38.000 -0.025 0.000 1.044 269 I HN 0.206 nan 8.210 nan 0.000 0.408 270 A N 0.440 123.382 122.820 0.204 0.000 1.877 270 A HA -0.273 4.177 4.320 0.216 0.000 0.216 270 A C 2.308 180.030 177.584 0.230 0.000 1.186 270 A CA 1.947 54.120 52.037 0.226 0.000 0.620 270 A CB -0.764 18.320 19.000 0.139 0.000 0.822 270 A HN 0.533 nan 8.150 nan 0.000 0.443 271 E N 0.181 120.481 120.200 0.166 0.000 2.048 271 E HA -0.302 4.178 4.350 0.216 0.000 0.202 271 E C 1.623 178.319 176.600 0.160 0.000 1.021 271 E CA 1.804 58.284 56.400 0.132 0.000 0.825 271 E CB -0.294 29.459 29.700 0.089 0.000 0.756 271 E HN 0.530 nan 8.360 nan 0.000 0.454 272 N N -0.354 118.464 118.700 0.197 0.000 2.348 272 N HA -0.171 4.699 4.740 0.216 0.000 0.185 272 N C 1.312 176.948 175.510 0.210 0.000 1.019 272 N CA 0.927 54.101 53.050 0.206 0.000 0.880 272 N CB -0.378 38.270 38.487 0.269 0.000 0.965 272 N HN 0.261 nan 8.380 nan 0.000 0.437 273 F N 1.115 121.113 119.950 0.081 0.000 2.743 273 F HA 0.168 4.820 4.527 0.207 0.000 0.297 273 F C 0.528 176.388 175.800 0.099 0.000 1.131 273 F CA 0.196 58.172 58.000 -0.041 0.000 1.426 273 F CB 0.257 39.138 39.000 -0.198 0.000 1.116 273 F HN -0.209 nan 8.300 nan 0.000 0.583 274 K N 1.176 121.664 120.400 0.146 0.000 2.480 274 K HA 0.181 4.631 4.320 0.216 0.000 0.241 274 K C 0.372 177.035 176.600 0.104 0.000 1.261 274 K CA 0.119 56.480 56.287 0.123 0.000 1.193 274 K CB 0.082 32.661 32.500 0.131 0.000 1.598 274 K HN 0.190 nan 8.250 nan 0.000 0.278 275 V N -2.529 117.382 119.914 -0.006 0.000 3.276 275 V HA 0.240 4.490 4.120 0.216 0.000 0.319 275 V C 0.134 176.002 176.094 -0.376 0.000 1.476 275 V CA -0.280 61.969 62.300 -0.084 0.000 1.097 275 V CB -0.581 31.093 31.823 -0.248 0.000 0.988 275 V HN 0.302 nan 8.190 nan 0.000 0.473 276 F N 2.307 122.183 119.950 -0.124 0.000 2.647 276 F HA 0.416 5.070 4.527 0.212 0.000 0.300 276 F C 1.231 177.001 175.800 -0.050 0.000 1.106 276 F CA -0.028 57.885 58.000 -0.146 0.000 1.313 276 F CB 0.627 39.512 39.000 -0.192 0.000 1.007 276 F HN 0.392 nan 8.300 nan 0.000 0.536 277 D N -0.289 120.218 120.400 0.178 0.000 2.513 277 D HA 0.120 4.890 4.640 0.216 0.000 0.222 277 D C -0.063 176.392 176.300 0.257 0.000 1.210 277 D CA -0.085 54.023 54.000 0.181 0.000 0.825 277 D CB -0.410 40.486 40.800 0.160 0.000 1.037 277 D HN 0.176 nan 8.370 nan 0.000 0.506 278 F N -1.154 118.780 119.950 -0.027 0.000 2.713 278 F HA 0.726 5.382 4.527 0.216 0.000 0.311 278 F C -1.686 174.066 175.800 -0.080 0.000 1.141 278 F CA -1.255 56.724 58.000 -0.035 0.000 0.939 278 F CB 1.422 40.400 39.000 -0.036 0.000 1.325 278 F HN -0.190 nan 8.300 nan 0.000 0.453 279 E N 2.070 122.192 120.200 -0.130 0.000 2.266 279 E HA 0.556 5.036 4.350 0.216 0.000 0.268 279 E C -1.613 174.869 176.600 -0.197 0.000 0.879 279 E CA -0.970 55.256 56.400 -0.290 0.000 0.762 279 E CB 2.077 31.709 29.700 -0.114 0.000 1.199 279 E HN 0.827 nan 8.360 nan 0.000 0.422 280 L N 3.153 124.199 121.223 -0.295 0.000 2.367 280 L HA 0.186 4.656 4.340 0.216 0.000 0.275 280 L C 0.790 177.661 176.870 0.003 0.000 1.129 280 L CA -0.192 54.562 54.840 -0.143 0.000 0.839 280 L CB 0.890 42.882 42.059 -0.112 0.000 1.133 280 L HN 0.584 nan 8.230 nan 0.000 0.453 281 S N 1.032 116.799 115.700 0.112 0.000 2.661 281 S HA 0.072 4.672 4.470 0.216 0.000 0.265 281 S C 1.260 175.886 174.600 0.045 0.000 1.225 281 S CA -0.002 58.247 58.200 0.081 0.000 0.986 281 S CB 1.415 64.680 63.200 0.109 0.000 1.008 281 S HN 0.646 nan 8.310 nan 0.000 0.565 282 S N -0.171 115.547 115.700 0.030 0.000 2.368 282 S HA -0.197 4.403 4.470 0.216 0.000 0.225 282 S C 2.010 176.619 174.600 0.015 0.000 1.030 282 S CA 1.780 59.990 58.200 0.016 0.000 0.999 282 S CB -0.880 62.325 63.200 0.009 0.000 0.844 282 S HN 0.775 nan 8.310 nan 0.000 0.459 283 Q N 1.286 121.097 119.800 0.018 0.000 2.084 283 Q HA -0.105 4.365 4.340 0.216 0.000 0.202 283 Q C 1.557 177.555 176.000 -0.003 0.000 0.978 283 Q CA 2.213 58.019 55.803 0.006 0.000 0.844 283 Q CB -0.600 28.145 28.738 0.011 0.000 0.898 283 Q HN 0.525 nan 8.270 nan 0.000 0.426 284 D N -0.683 119.733 120.400 0.025 0.000 2.104 284 D HA -0.186 4.583 4.640 0.216 0.000 0.194 284 D C 1.728 178.005 176.300 -0.038 0.000 0.994 284 D CA 1.359 55.368 54.000 0.015 0.000 0.830 284 D CB -0.123 40.730 40.800 0.088 0.000 0.959 284 D HN 0.310 nan 8.370 nan 0.000 0.452 285 M N 0.412 120.025 119.600 0.023 0.000 2.117 285 M HA -0.089 4.521 4.480 0.216 0.000 0.262 285 M C 2.289 178.617 176.300 0.047 0.000 1.065 285 M CA 1.140 56.500 55.300 0.100 0.000 1.114 285 M CB -1.350 31.311 32.600 0.102 0.000 1.361 285 M HN -0.044 nan 8.290 nan 0.000 0.408 286 T N 0.620 115.170 114.554 -0.007 0.000 2.746 286 T HA -0.120 4.360 4.350 0.216 0.000 0.267 286 T C 1.835 176.457 174.700 -0.129 0.000 1.039 286 T CA 1.974 64.052 62.100 -0.038 0.000 1.142 286 T CB -0.220 68.630 68.868 -0.029 0.000 0.866 286 T HN 0.411 nan 8.240 nan 0.000 0.444 287 T N 2.225 116.667 114.554 -0.188 0.000 2.737 287 T HA 0.059 4.539 4.350 0.216 0.000 0.265 287 T C 1.992 176.218 174.700 -0.790 0.000 1.038 287 T CA 0.879 62.757 62.100 -0.370 0.000 1.144 287 T CB -0.431 68.285 68.868 -0.253 0.000 0.866 287 T HN 0.238 nan 8.240 nan 0.000 0.434 288 L N 0.508 121.359 121.223 -0.620 0.000 2.046 288 L HA -0.044 4.426 4.340 0.216 0.000 0.208 288 L C 2.435 179.013 176.870 -0.488 0.000 1.077 288 L CA 1.094 55.460 54.840 -0.790 0.000 0.747 288 L CB -0.614 40.764 42.059 -1.135 0.000 0.896 288 L HN 0.239 nan 8.230 nan 0.000 0.432 289 L N -0.422 120.714 121.223 -0.145 0.000 2.191 289 L HA -0.171 4.299 4.340 0.216 0.000 0.212 289 L C 2.738 179.606 176.870 -0.003 0.000 1.103 289 L CA 1.299 56.184 54.840 0.075 0.000 0.769 289 L CB -0.569 41.560 42.059 0.117 0.000 0.908 289 L HN 0.399 nan 8.230 nan 0.000 0.438 290 S N -1.265 114.352 115.700 -0.139 0.000 2.507 290 S HA -0.149 4.451 4.470 0.216 0.000 0.235 290 S C 1.542 176.224 174.600 0.137 0.000 0.988 290 S CA 0.487 58.660 58.200 -0.045 0.000 0.944 290 S CB -0.422 62.725 63.200 -0.089 0.000 0.762 290 S HN 0.382 nan 8.310 nan 0.000 0.526 291 Y N 2.052 122.403 120.300 0.085 0.000 2.490 291 Y HA 0.388 5.066 4.550 0.214 0.000 0.281 291 Y C 0.919 176.949 175.900 0.218 0.000 1.174 291 Y CA -1.714 56.474 58.100 0.147 0.000 1.295 291 Y CB -1.575 36.990 38.460 0.175 0.000 1.062 291 Y HN 0.356 nan 8.280 nan 0.000 0.522 292 N N 2.121 121.006 118.700 0.309 0.000 2.412 292 N HA -0.034 4.836 4.740 0.216 0.000 0.254 292 N C 0.793 176.433 175.510 0.217 0.000 1.232 292 N CA 0.255 53.469 53.050 0.273 0.000 0.880 292 N CB 0.444 39.041 38.487 0.182 0.000 1.076 292 N HN 0.384 nan 8.380 nan 0.000 0.458 293 R N 1.073 121.711 120.500 0.229 0.000 2.538 293 R HA 0.322 4.791 4.340 0.216 0.000 0.372 293 R C -0.378 176.040 176.300 0.197 0.000 0.950 293 R CA -0.563 55.632 56.100 0.158 0.000 1.168 293 R CB -0.387 29.948 30.300 0.058 0.000 1.542 293 R HN 0.409 nan 8.270 nan 0.000 0.536 294 N N 0.573 119.399 118.700 0.210 0.000 2.721 294 N HA -0.222 4.648 4.740 0.216 0.000 0.249 294 N C -1.361 174.292 175.510 0.238 0.000 1.072 294 N CA 1.447 54.602 53.050 0.175 0.000 0.710 294 N CB -1.179 37.382 38.487 0.123 0.000 0.993 294 N HN 0.563 nan 8.380 nan 0.000 0.547 295 W N 1.610 122.997 121.300 0.146 0.000 2.349 295 W HA 0.376 5.167 4.660 0.220 0.000 0.309 295 W C -0.022 176.645 176.519 0.246 0.000 1.083 295 W CA -0.711 56.740 57.345 0.177 0.000 1.224 295 W CB 0.705 30.276 29.460 0.186 0.000 1.256 295 W HN -0.052 nan 8.180 nan 0.000 0.461 296 R N 5.172 125.440 120.500 -0.387 0.000 2.393 296 R HA 0.316 4.785 4.340 0.216 0.000 0.310 296 R C 0.533 176.381 176.300 -0.754 0.000 0.968 296 R CA -0.756 55.081 56.100 -0.439 0.000 0.867 296 R CB 1.924 32.041 30.300 -0.304 0.000 1.124 296 R HN 0.492 nan 8.270 nan 0.000 0.450 297 V N 0.999 120.659 119.914 -0.422 0.000 2.358 297 V HA -0.161 4.089 4.120 0.216 0.000 0.246 297 V C 0.717 177.065 176.094 0.423 0.000 1.047 297 V CA 1.343 63.651 62.300 0.013 0.000 1.035 297 V CB 0.106 32.134 31.823 0.340 0.000 0.658 297 V HN 0.780 nan 8.190 nan 0.000 0.452 298 C N 1.313 120.833 119.300 0.367 0.000 2.301 298 C HA 0.804 5.394 4.460 0.216 0.000 0.313 298 C C 0.435 175.619 174.990 0.323 0.000 1.121 298 C CA -0.325 58.950 59.018 0.428 0.000 1.507 298 C CB -0.547 27.652 27.740 0.764 0.000 1.975 298 C HN 0.537 nan 8.230 nan 0.000 0.425 299 A N 4.661 127.543 122.820 0.105 0.000 2.642 299 A HA 0.469 4.919 4.320 0.216 0.000 0.261 299 A C -2.859 174.741 177.584 0.028 0.000 1.335 299 A CA -0.525 51.629 52.037 0.195 0.000 1.073 299 A CB -0.108 18.971 19.000 0.132 0.000 1.369 299 A HN 0.586 nan 8.150 nan 0.000 0.706 300 P HA 0.405 nan 4.420 nan 0.000 0.286 300 P C 1.103 178.343 177.300 -0.101 0.000 1.269 300 P CA -0.416 62.570 63.100 -0.190 0.000 0.787 300 P CB 0.989 32.528 31.700 -0.268 0.000 0.920 301 L N 1.641 122.795 121.223 -0.115 0.000 2.129 301 L HA -0.231 4.239 4.340 0.216 0.000 0.212 301 L C 2.324 179.113 176.870 -0.135 0.000 1.087 301 L CA 2.067 56.841 54.840 -0.109 0.000 0.757 301 L CB -0.877 41.135 42.059 -0.078 0.000 0.896 301 L HN 0.476 nan 8.230 nan 0.000 0.434 302 S N -1.912 113.709 115.700 -0.131 0.000 2.474 302 S HA -0.131 4.469 4.470 0.216 0.000 0.235 302 S C 1.642 176.164 174.600 -0.131 0.000 0.997 302 S CA 0.836 58.961 58.200 -0.126 0.000 0.949 302 S CB -0.598 62.525 63.200 -0.128 0.000 0.766 302 S HN 0.475 nan 8.310 nan 0.000 0.517 303 C N 2.119 121.342 119.300 -0.129 0.000 3.038 303 C HA 0.278 4.868 4.460 0.216 0.000 0.279 303 C C 2.745 177.592 174.990 -0.238 0.000 1.276 303 C CA 0.194 59.166 59.018 -0.077 0.000 1.697 303 C CB -1.012 26.760 27.740 0.053 0.000 2.032 303 C HN 0.830 nan 8.230 nan 0.000 0.636 304 T N -1.720 112.537 114.554 -0.495 0.000 3.007 304 T HA -0.086 4.394 4.350 0.216 0.000 0.270 304 T C 1.470 175.960 174.700 -0.350 0.000 1.107 304 T CA 1.597 63.145 62.100 -0.919 0.000 1.118 304 T CB -0.291 68.233 68.868 -0.572 0.000 0.889 304 T HN 0.384 nan 8.240 nan 0.000 0.506 305 S N 0.066 115.681 115.700 -0.143 0.000 2.575 305 S HA 0.097 4.697 4.470 0.216 0.000 0.215 305 S C 0.592 175.216 174.600 0.041 0.000 0.966 305 S CA -0.507 57.678 58.200 -0.025 0.000 0.911 305 S CB -0.418 62.752 63.200 -0.049 0.000 0.780 305 S HN 0.635 nan 8.310 nan 0.000 0.514 306 H N 3.100 122.156 119.070 -0.024 0.000 2.815 306 H HA 0.054 4.743 4.556 0.222 0.000 0.350 306 H C 1.383 176.745 175.328 0.056 0.000 1.080 306 H CA 0.701 56.763 56.048 0.023 0.000 1.433 306 H CB 0.792 30.585 29.762 0.052 0.000 1.432 306 H HN 0.280 nan 8.280 nan 0.000 0.592 307 K N 3.199 123.633 120.400 0.057 0.000 2.063 307 K HA -0.140 4.310 4.320 0.216 0.000 0.208 307 K C 0.339 177.024 176.600 0.142 0.000 1.048 307 K CA 1.914 58.246 56.287 0.075 0.000 0.928 307 K CB 0.151 32.635 32.500 -0.027 0.000 0.713 307 K HN 0.449 nan 8.250 nan 0.000 0.442 308 D N 0.211 120.751 120.400 0.234 0.000 2.319 308 D HA -0.051 4.718 4.640 0.216 0.000 0.230 308 D C -0.384 175.884 176.300 -0.053 0.000 1.094 308 D CA -0.055 53.979 54.000 0.057 0.000 0.856 308 D CB -0.389 40.409 40.800 -0.004 0.000 0.915 308 D HN 0.217 nan 8.370 nan 0.000 0.517 309 Y N 3.360 123.596 120.300 -0.107 0.000 2.805 309 Y HA -0.034 4.649 4.550 0.223 0.000 0.331 309 Y C -1.222 174.429 175.900 -0.414 0.000 1.241 309 Y CA -1.236 56.678 58.100 -0.310 0.000 1.546 309 Y CB 0.920 39.174 38.460 -0.343 0.000 1.248 309 Y HN -0.045 nan 8.280 nan 0.000 0.559 310 P HA -0.054 nan 4.420 nan 0.000 0.240 310 P C 0.056 176.936 177.300 -0.700 0.000 1.190 310 P CA 1.021 63.594 63.100 -0.878 0.000 0.781 310 P CB 0.190 31.280 31.700 -1.017 0.000 0.931 311 F N -1.369 118.146 119.950 -0.725 0.000 2.647 311 F HA 0.241 4.889 4.527 0.202 0.000 0.300 311 F C 2.006 177.826 175.800 0.033 0.000 1.106 311 F CA -0.565 57.269 58.000 -0.276 0.000 1.313 311 F CB -0.842 38.026 39.000 -0.220 0.000 1.007 311 F HN -0.048 nan 8.300 nan 0.000 0.536 312 H N -0.370 118.860 119.070 0.267 0.000 2.372 312 H HA 0.059 4.747 4.556 0.220 0.000 0.301 312 H C 0.963 176.375 175.328 0.140 0.000 1.065 312 H CA 0.696 56.881 56.048 0.228 0.000 1.364 312 H CB 0.078 29.950 29.762 0.184 0.000 1.406 312 H HN 0.111 nan 8.280 nan 0.000 0.521 313 E N 1.342 121.665 120.200 0.205 0.000 2.404 313 E HA -0.067 4.413 4.350 0.216 0.000 0.261 313 E C 1.324 178.005 176.600 0.136 0.000 1.074 313 E CA 0.051 56.517 56.400 0.110 0.000 0.917 313 E CB 1.133 30.838 29.700 0.007 0.000 0.965 313 E HN 0.434 nan 8.360 nan 0.000 0.433 314 E N 1.389 121.660 120.200 0.119 0.000 2.085 314 E HA -0.158 4.322 4.350 0.216 0.000 0.194 314 E C 0.208 176.992 176.600 0.305 0.000 0.994 314 E CA 1.215 57.737 56.400 0.204 0.000 0.801 314 E CB 0.165 30.014 29.700 0.248 0.000 0.743 314 E HN 0.376 nan 8.360 nan 0.000 0.453 315 F N 0.000 120.001 119.950 0.085 0.000 2.286 315 F HA 0.000 4.654 4.527 0.211 0.000 0.279 315 F CA 0.000 58.047 58.000 0.079 0.000 1.383 315 F CB 0.000 38.987 39.000 -0.021 0.000 1.145 315 F HN 0.000 nan 8.300 nan 0.000 0.574