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 2xc5_1_A DATA FIRST_RESID 16 DATA SEQUENCE IVGGQEcKDG EcPWQALLIN EENEGFcGGT ILSEFYILTA AHcLYAKRFK DATA SEQUENCE VRVGDRNTEQ EEGGEAVHEV EVVIKHNRFT KETYDFDIAV LRLKTPITFR DATA SEQUENCE MNVAPACLER DWAESMTQKT GIVSGFGRTH XEKGRQSTRL KMLEVPYVDR DATA SEQUENCE NScKLSSSFI ITQNMFcAGT KQEDAcQGDS GGPHVTRFKD TYFVTGIVSW DATA SEQUENCE GEGXcARGKY GIYTKVTAFL KWIDRSMKTR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.066 176.117 -0.086 0.000 1.063 16 I CA 0.000 61.272 61.300 -0.047 0.000 1.566 16 I CB 0.000 37.966 38.000 -0.056 0.000 1.214 17 V N 5.038 124.903 119.914 -0.082 0.000 2.432 17 V HA 0.804 4.925 4.120 0.001 0.000 0.275 17 V C 1.021 177.064 176.094 -0.084 0.000 1.043 17 V CA 0.821 63.043 62.300 -0.130 0.000 0.925 17 V CB 0.639 32.411 31.823 -0.085 0.000 0.985 17 V HN 1.189 nan 8.190 nan 0.000 0.466 18 G N 3.929 112.670 108.800 -0.099 0.000 2.539 18 G HA2 0.276 4.236 3.960 0.001 0.000 0.256 18 G HA3 0.276 4.236 3.960 0.001 0.000 0.256 18 G C 0.649 175.522 174.900 -0.046 0.000 1.233 18 G CA -0.253 44.819 45.100 -0.047 0.000 0.936 18 G HN 2.352 nan 8.290 nan 0.000 0.571 19 G N -1.548 107.235 108.800 -0.027 0.000 2.598 19 G HA2 0.247 4.207 3.960 0.001 0.000 0.269 19 G HA3 0.247 4.207 3.960 0.001 0.000 0.269 19 G C -0.114 174.764 174.900 -0.036 0.000 1.289 19 G CA 1.616 46.698 45.100 -0.030 0.000 0.926 19 G HN 1.905 nan 8.290 nan 0.000 0.567 20 Q N -0.770 119.002 119.800 -0.046 0.000 2.482 20 Q HA 0.488 4.828 4.340 0.001 0.000 0.286 20 Q C -0.874 175.083 176.000 -0.070 0.000 1.007 20 Q CA -0.944 54.830 55.803 -0.048 0.000 0.801 20 Q CB 1.878 30.594 28.738 -0.037 0.000 1.455 20 Q HN 0.698 nan 8.270 nan 0.000 0.398 21 E N 0.636 120.795 120.200 -0.068 0.000 2.465 21 E HA 0.002 4.352 4.350 0.001 0.000 0.260 21 E C -0.571 175.969 176.600 -0.100 0.000 0.980 21 E CA 0.075 56.422 56.400 -0.089 0.000 0.927 21 E CB 0.425 30.087 29.700 -0.064 0.000 0.934 21 E HN 0.377 nan 8.360 nan 0.000 0.459 22 c N 4.094 122.611 118.600 -0.138 0.000 2.653 22 c HA 0.042 4.613 4.570 0.001 0.000 0.421 22 c C 1.002 175.021 174.090 -0.118 0.000 1.334 22 c CA -0.233 56.008 56.329 -0.146 0.000 1.885 22 c CB -0.559 41.830 42.510 -0.202 0.000 2.645 22 c HN 0.608 nan 8.230 nan 0.000 0.601 23 K N 1.503 121.840 120.400 -0.106 0.000 2.138 23 K HA 0.134 4.455 4.320 0.001 0.000 0.251 23 K C -0.013 176.524 176.600 -0.104 0.000 1.015 23 K CA -0.449 55.786 56.287 -0.087 0.000 0.917 23 K CB 0.360 32.819 32.500 -0.069 0.000 1.021 23 K HN 0.585 nan 8.250 nan 0.000 0.485 24 D N 0.323 120.675 120.400 -0.081 0.000 2.531 24 D HA 0.028 4.669 4.640 0.001 0.000 0.239 24 D C 0.995 177.231 176.300 -0.108 0.000 1.144 24 D CA 1.835 55.785 54.000 -0.083 0.000 0.869 24 D CB 0.249 41.016 40.800 -0.055 0.000 1.160 24 D HN 0.686 nan 8.370 nan 0.000 0.484 25 G N 3.336 112.051 108.800 -0.142 0.000 2.184 25 G HA2 -0.367 3.594 3.960 0.001 0.000 0.264 25 G HA3 -0.367 3.594 3.960 0.001 0.000 0.264 25 G C 1.005 175.740 174.900 -0.276 0.000 0.975 25 G CA 0.550 45.540 45.100 -0.184 0.000 0.642 25 G HN 0.600 nan 8.290 nan 0.000 0.536 26 E N -1.082 118.950 120.200 -0.281 0.000 2.230 26 E HA 0.083 4.434 4.350 0.001 0.000 0.192 26 E C 0.677 176.938 176.600 -0.566 0.000 0.987 26 E CA 1.062 57.266 56.400 -0.326 0.000 0.841 26 E CB -0.011 29.559 29.700 -0.217 0.000 0.783 26 E HN 0.541 nan 8.360 nan 0.000 0.481 27 c N 1.495 119.714 118.600 -0.635 0.000 3.290 27 c HA 0.267 4.837 4.570 0.001 0.000 0.206 27 c C -1.710 171.765 174.090 -1.025 0.000 1.639 27 c CA -1.021 54.765 56.329 -0.905 0.000 1.408 27 c CB 0.183 42.407 42.510 -0.476 0.000 2.197 27 c HN 0.291 nan 8.230 nan 0.000 0.508 28 P HA -0.052 nan 4.420 nan 0.000 0.229 28 P C 0.821 177.872 177.300 -0.414 0.000 1.160 28 P CA 1.061 63.778 63.100 -0.639 0.000 0.777 28 P CB -0.032 31.377 31.700 -0.486 0.000 0.814 29 W N -0.552 120.700 121.300 -0.080 0.000 3.256 29 W HA 0.369 5.030 4.660 0.001 0.000 0.269 29 W C 0.621 177.136 176.519 -0.005 0.000 1.310 29 W CA -0.632 56.682 57.345 -0.051 0.000 1.673 29 W CB -1.537 27.890 29.460 -0.055 0.000 1.115 29 W HN -0.122 nan 8.180 nan 0.000 0.686 30 Q N 2.520 122.322 119.800 0.003 0.000 2.311 30 Q HA 0.448 4.788 4.340 0.001 0.000 0.272 30 Q C -0.367 175.702 176.000 0.115 0.000 1.012 30 Q CA 0.341 56.195 55.803 0.086 0.000 0.891 30 Q CB 0.922 29.660 28.738 0.001 0.000 1.201 30 Q HN 0.253 nan 8.270 nan 0.000 0.391 31 A N 3.874 126.775 122.820 0.135 0.000 2.384 31 A HA 0.776 5.096 4.320 0.001 0.000 0.312 31 A C -1.831 175.806 177.584 0.090 0.000 1.113 31 A CA -0.753 51.349 52.037 0.107 0.000 0.779 31 A CB 1.377 20.432 19.000 0.093 0.000 1.307 31 A HN 0.684 nan 8.150 nan 0.000 0.436 32 L N 1.520 122.763 121.223 0.033 0.000 2.381 32 L HA 0.596 4.937 4.340 0.001 0.000 0.274 32 L C -1.244 175.556 176.870 -0.117 0.000 0.988 32 L CA -0.279 54.522 54.840 -0.065 0.000 0.824 32 L CB 1.418 43.366 42.059 -0.185 0.000 1.263 32 L HN 0.622 nan 8.230 nan 0.000 0.410 33 L N 6.381 127.438 121.223 -0.278 0.000 2.290 33 L HA 0.493 4.833 4.340 0.001 0.000 0.284 33 L C -0.077 176.621 176.870 -0.286 0.000 1.078 33 L CA -0.463 54.172 54.840 -0.341 0.000 0.815 33 L CB 0.795 42.350 42.059 -0.840 0.000 1.162 33 L HN 0.612 nan 8.230 nan 0.000 0.435 34 I N 0.199 120.840 120.570 0.119 0.000 2.474 34 I HA 0.520 4.690 4.170 0.001 0.000 0.294 34 I C -0.295 176.101 176.117 0.466 0.000 1.005 34 I CA -0.896 60.554 61.300 0.250 0.000 1.113 34 I CB 1.723 39.788 38.000 0.108 0.000 1.289 34 I HN 0.552 nan 8.210 nan 0.000 0.436 35 N N 3.453 122.407 118.700 0.423 0.000 2.418 35 N HA 0.174 4.915 4.740 0.001 0.000 0.283 35 N C 0.380 175.967 175.510 0.128 0.000 1.267 35 N CA -0.428 52.759 53.050 0.228 0.000 0.975 35 N CB 0.255 38.733 38.487 -0.015 0.000 1.167 35 N HN 0.708 nan 8.380 nan 0.000 0.581 36 E N -0.659 119.578 120.200 0.062 0.000 2.209 36 E HA -0.188 4.162 4.350 0.001 0.000 0.196 36 E C 0.409 177.028 176.600 0.032 0.000 0.993 36 E CA 1.216 57.639 56.400 0.038 0.000 0.819 36 E CB -0.155 29.553 29.700 0.014 0.000 0.745 36 E HN 0.651 nan 8.360 nan 0.000 0.477 37 E N 0.468 120.688 120.200 0.033 0.000 2.445 37 E HA 0.020 4.371 4.350 0.001 0.000 0.189 37 E C -0.218 176.404 176.600 0.037 0.000 1.069 37 E CA -0.161 56.256 56.400 0.029 0.000 0.871 37 E CB 0.085 29.799 29.700 0.023 0.000 0.991 37 E HN 0.191 nan 8.360 nan 0.000 0.481 38 N N 1.311 120.042 118.700 0.052 0.000 2.741 38 N HA -0.232 4.509 4.740 0.001 0.000 0.251 38 N C -0.386 175.150 175.510 0.043 0.000 1.112 38 N CA 0.944 54.022 53.050 0.047 0.000 0.750 38 N CB -1.117 37.384 38.487 0.023 0.000 1.119 38 N HN 0.437 nan 8.380 nan 0.000 0.561 39 E N 0.473 120.717 120.200 0.074 0.000 2.179 39 E HA 0.488 4.839 4.350 0.001 0.000 0.275 39 E C 0.505 177.183 176.600 0.130 0.000 0.945 39 E CA -0.554 55.889 56.400 0.072 0.000 0.792 39 E CB 1.004 30.749 29.700 0.075 0.000 1.125 39 E HN 0.247 nan 8.360 nan 0.000 0.397 40 G N 2.855 111.679 108.800 0.040 0.000 2.441 40 G HA2 0.215 4.176 3.960 0.001 0.000 0.243 40 G HA3 0.215 4.176 3.960 0.001 0.000 0.243 40 G C -0.031 174.946 174.900 0.129 0.000 1.281 40 G CA -0.168 44.931 45.100 -0.002 0.000 0.854 40 G HN 0.647 nan 8.290 nan 0.000 0.560 41 F N -1.205 118.735 119.950 -0.018 0.000 2.925 41 F HA 0.550 5.078 4.527 0.001 0.000 0.359 41 F C 0.185 175.982 175.800 -0.004 0.000 1.038 41 F CA -1.181 56.818 58.000 -0.002 0.000 1.130 41 F CB 0.233 39.228 39.000 -0.008 0.000 1.093 41 F HN 0.518 nan 8.300 nan 0.000 0.561 42 c N 0.751 118.971 118.600 -0.634 0.000 3.285 42 c HA 0.781 5.352 4.570 0.001 0.000 0.325 42 c C 0.600 174.490 174.090 -0.332 0.000 1.304 42 c CA -0.562 55.501 56.329 -0.442 0.000 1.319 42 c CB 1.178 43.333 42.510 -0.593 0.000 1.640 42 c HN 0.685 nan 8.230 nan 0.000 0.477 43 G N 0.068 108.779 108.800 -0.148 0.000 2.511 43 G HA2 0.789 4.750 3.960 0.001 0.000 0.316 43 G HA3 0.789 4.750 3.960 0.001 0.000 0.316 43 G C -0.319 174.546 174.900 -0.058 0.000 1.210 43 G CA 0.180 45.255 45.100 -0.043 0.000 0.969 43 G HN 1.319 nan 8.290 nan 0.000 0.492 44 G N -1.856 106.957 108.800 0.022 0.000 2.682 44 G HA2 0.564 4.525 3.960 0.001 0.000 0.290 44 G HA3 0.564 4.525 3.960 0.001 0.000 0.290 44 G C -1.285 173.688 174.900 0.121 0.000 1.425 44 G CA -0.410 44.721 45.100 0.053 0.000 0.807 44 G HN 0.651 nan 8.290 nan 0.000 0.482 45 T N 1.189 115.829 114.554 0.143 0.000 2.809 45 T HA 0.430 4.780 4.350 0.001 0.000 0.284 45 T C 0.339 175.148 174.700 0.183 0.000 0.992 45 T CA -0.195 62.017 62.100 0.186 0.000 0.957 45 T CB 1.122 70.090 68.868 0.166 0.000 0.942 45 T HN 0.410 nan 8.240 nan 0.000 0.439 46 I N 4.142 124.835 120.570 0.204 0.000 2.581 46 I HA 0.043 4.214 4.170 0.001 0.000 0.285 46 I C 1.128 177.349 176.117 0.174 0.000 1.129 46 I CA 0.145 61.557 61.300 0.188 0.000 1.397 46 I CB 0.484 38.591 38.000 0.178 0.000 1.399 46 I HN 0.614 nan 8.210 nan 0.000 0.537 47 L N 5.142 126.484 121.223 0.199 0.000 2.357 47 L HA 0.138 4.478 4.340 0.001 0.000 0.211 47 L C 0.868 177.868 176.870 0.216 0.000 1.075 47 L CA 0.322 55.272 54.840 0.182 0.000 0.830 47 L CB -0.092 42.084 42.059 0.196 0.000 0.996 47 L HN 0.825 nan 8.230 nan 0.000 0.467 48 S N -1.969 113.919 115.700 0.313 0.000 2.703 48 S HA 0.083 4.553 4.470 0.001 0.000 0.273 48 S C 0.354 175.208 174.600 0.423 0.000 1.178 48 S CA -0.313 58.136 58.200 0.416 0.000 0.838 48 S CB 1.122 64.558 63.200 0.394 0.000 1.178 48 S HN 0.254 nan 8.310 nan 0.000 0.494 49 E N 0.003 120.356 120.200 0.255 0.000 2.265 49 E HA -0.058 4.293 4.350 0.001 0.000 0.196 49 E C 0.568 176.942 176.600 -0.378 0.000 0.996 49 E CA 1.234 57.486 56.400 -0.246 0.000 0.832 49 E CB -0.446 28.909 29.700 -0.576 0.000 0.756 49 E HN 0.553 nan 8.360 nan 0.000 0.491 50 F N -0.683 119.236 119.950 -0.051 0.000 2.724 50 F HA 0.298 4.826 4.527 0.001 0.000 0.306 50 F C -0.104 175.404 175.800 -0.487 0.000 1.100 50 F CA -0.203 57.618 58.000 -0.299 0.000 1.255 50 F CB 0.650 39.387 39.000 -0.437 0.000 1.072 50 F HN -0.135 nan 8.300 nan 0.000 0.589 51 Y N 0.646 121.066 120.300 0.200 0.000 2.376 51 Y HA 0.549 5.100 4.550 0.001 0.000 0.340 51 Y C -0.238 175.742 175.900 0.132 0.000 0.965 51 Y CA -1.341 56.853 58.100 0.157 0.000 1.078 51 Y CB 1.497 40.044 38.460 0.144 0.000 1.193 51 Y HN -0.352 nan 8.280 nan 0.000 0.452 52 I N 4.430 125.160 120.570 0.266 0.000 2.474 52 I HA 0.286 4.457 4.170 0.001 0.000 0.294 52 I C -0.835 175.411 176.117 0.216 0.000 1.005 52 I CA -0.975 60.447 61.300 0.203 0.000 1.113 52 I CB 1.692 39.783 38.000 0.151 0.000 1.289 52 I HN 0.442 nan 8.210 nan 0.000 0.436 53 L N 5.556 126.891 121.223 0.187 0.000 2.289 53 L HA 0.675 5.016 4.340 0.001 0.000 0.285 53 L C 0.049 176.990 176.870 0.120 0.000 1.049 53 L CA 0.732 55.678 54.840 0.175 0.000 0.804 53 L CB 1.441 43.607 42.059 0.178 0.000 1.195 53 L HN 0.807 nan 8.230 nan 0.000 0.428 54 T N 3.024 117.630 114.554 0.086 0.000 2.647 54 T HA 0.820 5.171 4.350 0.001 0.000 0.295 54 T C -1.360 173.303 174.700 -0.061 0.000 1.126 54 T CA -0.077 62.023 62.100 0.000 0.000 1.040 54 T CB 1.205 70.043 68.868 -0.051 0.000 1.472 54 T HN 0.831 nan 8.240 nan 0.000 0.500 55 A N 0.580 123.298 122.820 -0.170 0.000 2.306 55 A HA 0.738 5.059 4.320 0.001 0.000 0.314 55 A C 1.477 178.835 177.584 -0.376 0.000 1.164 55 A CA 0.209 52.088 52.037 -0.265 0.000 0.822 55 A CB 0.431 19.228 19.000 -0.338 0.000 1.130 55 A HN 1.200 nan 8.150 nan 0.000 0.496 56 A N 1.272 123.819 122.820 -0.455 0.000 1.948 56 A HA -0.214 4.106 4.320 0.001 0.000 0.220 56 A C 1.827 179.023 177.584 -0.646 0.000 1.177 56 A CA 2.019 53.717 52.037 -0.566 0.000 0.636 56 A CB -1.094 17.386 19.000 -0.868 0.000 0.815 56 A HN 1.112 nan 8.150 nan 0.000 0.449 57 H N -1.900 116.649 119.070 -0.868 0.000 2.491 57 H HA -0.078 4.478 4.556 0.001 0.000 0.290 57 H C 1.928 177.221 175.328 -0.058 0.000 1.050 57 H CA 1.361 57.061 56.048 -0.580 0.000 1.309 57 H CB -0.801 28.695 29.762 -0.443 0.000 1.392 57 H HN 0.424 nan 8.280 nan 0.000 0.554 58 c N 1.308 119.597 118.600 -0.518 0.000 2.419 58 c HA -0.028 4.543 4.570 0.001 0.000 0.281 58 c C 2.991 177.121 174.090 0.067 0.000 1.336 58 c CA 0.399 56.621 56.329 -0.179 0.000 1.770 58 c CB -1.013 41.306 42.510 -0.318 0.000 1.929 58 c HN 0.521 nan 8.230 nan 0.000 0.509 59 L N -1.104 120.162 121.223 0.072 0.000 2.362 59 L HA -0.099 4.242 4.340 0.001 0.000 0.219 59 L C 0.952 177.885 176.870 0.104 0.000 1.134 59 L CA 0.997 55.894 54.840 0.095 0.000 0.807 59 L CB -0.564 41.541 42.059 0.077 0.000 0.927 59 L HN 0.364 nan 8.230 nan 0.000 0.447 60 Y N 1.056 121.376 120.300 0.032 0.000 2.871 60 Y HA 0.330 4.881 4.550 0.001 0.000 0.378 60 Y C 1.310 177.219 175.900 0.015 0.000 1.069 60 Y CA -1.166 56.966 58.100 0.053 0.000 1.662 60 Y CB -1.404 37.111 38.460 0.091 0.000 1.561 60 Y HN 0.017 nan 8.280 nan 0.000 0.483 61 A N 0.618 123.258 122.820 -0.300 0.000 2.600 61 A HA -0.157 4.164 4.320 0.001 0.000 0.244 61 A C 1.842 179.420 177.584 -0.011 0.000 1.016 61 A CA 0.339 52.201 52.037 -0.291 0.000 0.778 61 A CB 0.160 18.757 19.000 -0.672 0.000 0.920 61 A HN 0.716 nan 8.150 nan 0.000 0.513 62 K N 1.594 121.987 120.400 -0.010 0.000 2.032 62 K HA -0.110 4.211 4.320 0.001 0.000 0.209 62 K C 0.655 177.286 176.600 0.051 0.000 1.048 62 K CA 1.437 57.735 56.287 0.019 0.000 0.927 62 K CB -0.022 32.474 32.500 -0.006 0.000 0.712 62 K HN 0.781 nan 8.250 nan 0.000 0.441 63 R N -0.489 120.043 120.500 0.054 0.000 2.686 63 R HA 0.333 4.673 4.340 0.001 0.000 0.286 63 R C -1.281 175.112 176.300 0.154 0.000 0.969 63 R CA -0.762 55.349 56.100 0.018 0.000 0.898 63 R CB 1.615 31.897 30.300 -0.030 0.000 1.183 63 R HN 0.029 nan 8.270 nan 0.000 0.456 64 F N -0.905 119.095 119.950 0.083 0.000 2.668 64 F HA 0.648 5.175 4.527 0.001 0.000 0.309 64 F C -1.281 174.594 175.800 0.125 0.000 1.117 64 F CA -1.260 56.839 58.000 0.165 0.000 0.951 64 F CB 1.255 40.476 39.000 0.368 0.000 1.323 64 F HN 0.073 nan 8.300 nan 0.000 0.451 65 K N 1.054 121.649 120.400 0.325 0.000 2.331 65 K HA 0.799 5.120 4.320 0.001 0.000 0.238 65 K C -1.560 175.210 176.600 0.284 0.000 1.058 65 K CA -1.086 55.315 56.287 0.190 0.000 0.871 65 K CB 2.602 35.167 32.500 0.109 0.000 1.292 65 K HN 0.569 nan 8.250 nan 0.000 0.470 66 V N 1.313 121.348 119.914 0.202 0.000 2.487 66 V HA 0.418 4.538 4.120 0.001 0.000 0.298 66 V C -0.170 176.006 176.094 0.138 0.000 1.028 66 V CA -0.884 61.518 62.300 0.170 0.000 0.860 66 V CB 1.730 33.654 31.823 0.169 0.000 0.991 66 V HN 0.555 nan 8.190 nan 0.000 0.427 67 R N 3.481 124.028 120.500 0.079 0.000 2.393 67 R HA 0.773 5.114 4.340 0.001 0.000 0.310 67 R C -0.851 175.492 176.300 0.073 0.000 0.968 67 R CA -0.371 55.768 56.100 0.065 0.000 0.867 67 R CB 1.827 32.122 30.300 -0.008 0.000 1.124 67 R HN 0.685 nan 8.270 nan 0.000 0.450 68 V N 0.890 120.868 119.914 0.107 0.000 2.881 68 V HA 0.766 4.887 4.120 0.001 0.000 0.316 68 V C 0.781 176.922 176.094 0.078 0.000 1.070 68 V CA 0.085 62.443 62.300 0.096 0.000 0.976 68 V CB 1.478 33.365 31.823 0.106 0.000 1.038 68 V HN 0.959 nan 8.190 nan 0.000 0.446 69 G N 1.086 109.925 108.800 0.065 0.000 2.162 69 G HA2 -0.231 3.730 3.960 0.001 0.000 0.260 69 G HA3 -0.231 3.730 3.960 0.001 0.000 0.260 69 G C -0.064 174.868 174.900 0.054 0.000 0.976 69 G CA 0.569 45.696 45.100 0.046 0.000 0.655 69 G HN 1.164 nan 8.290 nan 0.000 0.533 70 D N -0.714 119.738 120.400 0.087 0.000 2.210 70 D HA 0.630 5.270 4.640 0.001 0.000 0.249 70 D C 1.405 177.860 176.300 0.259 0.000 1.078 70 D CA -0.701 53.363 54.000 0.107 0.000 0.875 70 D CB 0.626 41.432 40.800 0.010 0.000 1.175 70 D HN 0.243 nan 8.370 nan 0.000 0.440 71 R N 1.754 122.378 120.500 0.207 0.000 2.453 71 R HA 0.170 4.511 4.340 0.001 0.000 0.233 71 R C -0.051 176.406 176.300 0.262 0.000 0.895 71 R CA -0.270 55.953 56.100 0.205 0.000 1.028 71 R CB 0.540 30.870 30.300 0.051 0.000 1.255 71 R HN 0.245 nan 8.270 nan 0.000 0.571 72 N N 0.541 119.368 118.700 0.212 0.000 2.558 72 N HA 0.002 4.742 4.740 0.001 0.000 0.285 72 N C 0.263 175.825 175.510 0.086 0.000 1.112 72 N CA -0.039 53.107 53.050 0.160 0.000 0.857 72 N CB 1.796 40.332 38.487 0.081 0.000 1.376 72 N HN -0.011 nan 8.380 nan 0.000 0.526 73 T N -0.359 114.228 114.554 0.055 0.000 3.072 73 T HA 0.041 4.391 4.350 0.001 0.000 0.266 73 T C 0.945 175.634 174.700 -0.018 0.000 1.127 73 T CA 0.967 63.031 62.100 -0.059 0.000 1.107 73 T CB 0.069 68.847 68.868 -0.150 0.000 0.910 73 T HN 0.518 nan 8.240 nan 0.000 0.513 74 E N 0.282 120.491 120.200 0.015 0.000 2.442 74 E HA 0.095 4.445 4.350 0.001 0.000 0.195 74 E C 0.186 176.792 176.600 0.011 0.000 1.030 74 E CA 0.275 56.683 56.400 0.013 0.000 0.869 74 E CB 0.315 30.029 29.700 0.023 0.000 0.857 74 E HN 0.453 nan 8.360 nan 0.000 0.505 75 Q N 0.572 120.380 119.800 0.013 0.000 2.304 75 Q HA 0.250 4.591 4.340 0.001 0.000 0.270 75 Q C -1.167 174.837 176.000 0.006 0.000 1.035 75 Q CA -0.215 55.594 55.803 0.010 0.000 0.781 75 Q CB 1.992 30.739 28.738 0.016 0.000 1.261 75 Q HN 0.082 nan 8.270 nan 0.000 0.444 76 E N 2.090 122.292 120.200 0.002 0.000 2.070 76 E HA 0.133 4.483 4.350 0.001 0.000 0.282 76 E C -0.577 176.025 176.600 0.003 0.000 1.104 76 E CA 0.189 56.589 56.400 -0.001 0.000 0.876 76 E CB 0.763 30.460 29.700 -0.004 0.000 1.055 76 E HN 0.318 nan 8.360 nan 0.000 0.401 77 E N 1.104 121.307 120.200 0.006 0.000 2.249 77 E HA 0.377 4.727 4.350 0.001 0.000 0.263 77 E C 0.078 176.681 176.600 0.004 0.000 0.950 77 E CA -1.058 55.346 56.400 0.006 0.000 0.827 77 E CB 1.422 31.127 29.700 0.010 0.000 1.220 77 E HN 0.503 nan 8.360 nan 0.000 0.411 78 G N -0.468 108.333 108.800 0.002 0.000 2.391 78 G HA2 0.289 4.250 3.960 0.001 0.000 0.234 78 G HA3 0.289 4.250 3.960 0.001 0.000 0.234 78 G C 0.847 175.750 174.900 0.005 0.000 1.284 78 G CA 0.455 45.556 45.100 0.002 0.000 0.873 78 G HN 0.709 nan 8.290 nan 0.000 0.549 79 G N 1.140 109.944 108.800 0.007 0.000 2.232 79 G HA2 -0.230 3.731 3.960 0.001 0.000 0.226 79 G HA3 -0.230 3.731 3.960 0.001 0.000 0.226 79 G C 0.321 175.235 174.900 0.023 0.000 0.996 79 G CA 0.327 45.436 45.100 0.015 0.000 0.626 79 G HN 0.808 nan 8.290 nan 0.000 0.509 80 E N 0.938 121.149 120.200 0.017 0.000 2.384 80 E HA 0.542 4.892 4.350 0.001 0.000 0.266 80 E C 0.360 176.970 176.600 0.017 0.000 1.012 80 E CA 0.547 56.959 56.400 0.021 0.000 0.901 80 E CB 1.146 30.850 29.700 0.008 0.000 0.967 80 E HN 0.934 nan 8.360 nan 0.000 0.435 81 A N 2.457 125.298 122.820 0.035 0.000 2.515 81 A HA 0.558 4.879 4.320 0.001 0.000 0.298 81 A C -1.164 176.435 177.584 0.025 0.000 1.059 81 A CA -0.683 51.359 52.037 0.008 0.000 0.698 81 A CB 1.550 20.565 19.000 0.025 0.000 1.289 81 A HN 0.344 nan 8.150 nan 0.000 0.404 82 V N 2.884 122.749 119.914 -0.081 0.000 2.513 82 V HA 0.510 4.631 4.120 0.001 0.000 0.299 82 V C -0.581 175.386 176.094 -0.212 0.000 1.035 82 V CA -0.478 61.791 62.300 -0.051 0.000 0.889 82 V CB 1.546 33.346 31.823 -0.038 0.000 0.988 82 V HN 0.894 nan 8.190 nan 0.000 0.440 83 H N 2.532 121.606 119.070 0.006 0.000 2.589 83 H HA 0.437 4.994 4.556 0.001 0.000 0.351 83 H C -0.625 174.706 175.328 0.004 0.000 1.074 83 H CA -0.584 55.464 56.048 0.000 0.000 1.203 83 H CB 2.363 32.126 29.762 0.001 0.000 1.558 83 H HN 0.674 nan 8.280 nan 0.000 0.522 84 E N 1.582 121.829 120.200 0.078 0.000 2.366 84 E HA 0.208 4.558 4.350 0.001 0.000 0.266 84 E C -0.360 176.259 176.600 0.032 0.000 1.051 84 E CA -0.568 55.847 56.400 0.025 0.000 0.884 84 E CB 1.481 31.175 29.700 -0.010 0.000 1.006 84 E HN 0.177 nan 8.360 nan 0.000 0.417 85 V N 2.922 122.810 119.914 -0.044 0.000 2.432 85 V HA 0.013 4.134 4.120 0.001 0.000 0.275 85 V C 1.113 177.172 176.094 -0.060 0.000 1.043 85 V CA 0.081 62.350 62.300 -0.052 0.000 0.925 85 V CB 1.257 32.993 31.823 -0.145 0.000 0.985 85 V HN 0.818 nan 8.190 nan 0.000 0.466 86 E N 3.526 123.710 120.200 -0.027 0.000 2.102 86 E HA 0.084 4.434 4.350 0.001 0.000 0.190 86 E C -0.166 176.413 176.600 -0.034 0.000 0.971 86 E CA 0.710 57.090 56.400 -0.033 0.000 0.821 86 E CB 0.740 30.421 29.700 -0.032 0.000 0.777 86 E HN 0.529 nan 8.360 nan 0.000 0.460 87 V N 1.440 121.345 119.914 -0.016 0.000 2.733 87 V HA 0.265 4.386 4.120 0.001 0.000 0.306 87 V C -0.733 175.392 176.094 0.052 0.000 1.084 87 V CA -0.865 61.440 62.300 0.009 0.000 0.905 87 V CB 1.995 33.827 31.823 0.015 0.000 1.010 87 V HN -0.096 nan 8.190 nan 0.000 0.424 88 V N 5.949 125.901 119.914 0.062 0.000 2.370 88 V HA 0.522 4.643 4.120 0.001 0.000 0.283 88 V C -0.259 175.908 176.094 0.122 0.000 1.023 88 V CA -0.288 62.084 62.300 0.120 0.000 0.857 88 V CB 1.564 33.465 31.823 0.130 0.000 0.985 88 V HN 0.710 nan 8.190 nan 0.000 0.443 89 I N 5.401 126.068 120.570 0.162 0.000 2.405 89 I HA 0.418 4.589 4.170 0.001 0.000 0.280 89 I C 0.034 176.339 176.117 0.314 0.000 1.027 89 I CA -0.275 61.128 61.300 0.172 0.000 1.161 89 I CB 1.039 39.081 38.000 0.071 0.000 1.300 89 I HN 0.511 nan 8.210 nan 0.000 0.463 90 K N 5.266 125.833 120.400 0.278 0.000 2.156 90 K HA 0.274 4.594 4.320 0.001 0.000 0.271 90 K C -0.041 176.769 176.600 0.350 0.000 0.995 90 K CA -0.649 55.802 56.287 0.273 0.000 0.890 90 K CB 0.934 33.544 32.500 0.184 0.000 1.073 90 K HN 0.482 nan 8.250 nan 0.000 0.454 91 H N 3.939 123.092 119.070 0.137 0.000 3.070 91 H HA -0.020 4.537 4.556 0.001 0.000 0.313 91 H C 0.374 175.759 175.328 0.094 0.000 0.997 91 H CA 0.743 56.790 56.048 -0.001 0.000 1.438 91 H CB 0.832 30.317 29.762 -0.463 0.000 1.455 91 H HN 0.684 nan 8.280 nan 0.000 0.575 92 N N 4.300 123.048 118.700 0.080 0.000 2.443 92 N HA -0.105 4.636 4.740 0.001 0.000 0.184 92 N C 1.210 176.789 175.510 0.115 0.000 1.037 92 N CA 0.809 53.923 53.050 0.106 0.000 0.896 92 N CB 0.128 38.635 38.487 0.033 0.000 0.959 92 N HN 0.605 nan 8.380 nan 0.000 0.442 93 R N -0.651 119.966 120.500 0.196 0.000 2.334 93 R HA 0.120 4.460 4.340 0.001 0.000 0.216 93 R C 0.077 176.349 176.300 -0.046 0.000 0.905 93 R CA -0.450 55.542 56.100 -0.181 0.000 1.064 93 R CB -0.001 29.717 30.300 -0.970 0.000 1.046 93 R HN 0.037 nan 8.270 nan 0.000 0.508 94 F N 1.896 121.866 119.950 0.032 0.000 2.608 94 F HA 0.007 4.535 4.527 0.001 0.000 0.380 94 F C 0.293 176.089 175.800 -0.006 0.000 1.083 94 F CA 0.740 58.762 58.000 0.036 0.000 1.266 94 F CB 0.758 39.763 39.000 0.009 0.000 1.076 94 F HN -0.249 nan 8.300 nan 0.000 0.574 95 T N 5.235 119.122 114.554 -1.112 0.000 2.916 95 T HA 0.260 4.611 4.350 0.001 0.000 0.305 95 T C 0.565 174.462 174.700 -1.339 0.000 1.119 95 T CA -0.807 60.695 62.100 -0.997 0.000 1.008 95 T CB 1.640 70.267 68.868 -0.402 0.000 1.129 95 T HN 0.782 nan 8.240 nan 0.000 0.480 96 K N 1.212 121.062 120.400 -0.917 0.000 2.362 96 K HA -0.042 4.278 4.320 0.001 0.000 0.200 96 K C 1.849 178.299 176.600 -0.250 0.000 1.046 96 K CA 0.942 56.887 56.287 -0.569 0.000 0.952 96 K CB 0.106 32.429 32.500 -0.295 0.000 0.753 96 K HN 0.738 nan 8.250 nan 0.000 0.466 97 E N 0.435 120.482 120.200 -0.255 0.000 2.085 97 E HA -0.197 4.153 4.350 0.001 0.000 0.194 97 E C 1.369 177.878 176.600 -0.151 0.000 0.994 97 E CA 1.938 58.244 56.400 -0.155 0.000 0.801 97 E CB 0.204 29.832 29.700 -0.119 0.000 0.743 97 E HN 0.348 nan 8.360 nan 0.000 0.453 98 T N -4.339 110.107 114.554 -0.181 0.000 2.975 98 T HA 0.037 4.387 4.350 0.001 0.000 0.261 98 T C 0.314 174.938 174.700 -0.126 0.000 0.984 98 T CA 0.071 62.090 62.100 -0.135 0.000 0.911 98 T CB -0.064 68.767 68.868 -0.062 0.000 1.127 98 T HN 0.259 nan 8.240 nan 0.000 0.514 99 Y N 1.386 121.437 120.300 -0.416 0.000 4.538 99 Y HA -0.173 4.377 4.550 0.001 0.000 0.225 99 Y C 0.420 176.332 175.900 0.020 0.000 1.074 99 Y CA 0.409 58.365 58.100 -0.240 0.000 1.942 99 Y CB -2.133 36.029 38.460 -0.496 0.000 1.618 99 Y HN 0.399 nan 8.280 nan 0.000 0.642 100 D N -0.474 119.951 120.400 0.043 0.000 2.362 100 D HA 0.251 4.891 4.640 0.001 0.000 0.242 100 D C 0.505 176.930 176.300 0.207 0.000 1.132 100 D CA 0.314 54.343 54.000 0.048 0.000 0.907 100 D CB 0.105 40.902 40.800 -0.005 0.000 1.195 100 D HN 0.060 nan 8.370 nan 0.000 0.429 101 F N -0.100 119.887 119.950 0.061 0.000 3.071 101 F HA -0.231 4.297 4.527 0.001 0.000 0.295 101 F C 0.456 176.136 175.800 -0.199 0.000 0.919 101 F CA 0.213 58.082 58.000 -0.218 0.000 1.050 101 F CB -1.488 37.254 39.000 -0.430 0.000 1.040 101 F HN 0.284 nan 8.300 nan 0.000 0.692 102 D N 2.167 122.583 120.400 0.026 0.000 2.558 102 D HA 0.477 5.117 4.640 0.001 0.000 0.221 102 D C -0.068 176.082 176.300 -0.249 0.000 1.143 102 D CA 0.335 54.309 54.000 -0.044 0.000 1.010 102 D CB 0.025 40.931 40.800 0.177 0.000 1.068 102 D HN 0.460 nan 8.370 nan 0.000 0.511 103 I N 0.920 121.264 120.570 -0.377 0.000 2.752 103 I HA 0.671 4.842 4.170 0.001 0.000 0.295 103 I C -1.827 174.161 176.117 -0.216 0.000 1.219 103 I CA -0.602 60.475 61.300 -0.371 0.000 1.030 103 I CB 1.755 39.324 38.000 -0.718 0.000 1.259 103 I HN 0.248 nan 8.210 nan 0.000 0.423 104 A N 5.892 128.715 122.820 0.006 0.000 2.572 104 A HA 0.807 5.128 4.320 0.001 0.000 0.295 104 A C -1.996 175.772 177.584 0.307 0.000 1.072 104 A CA -0.498 51.675 52.037 0.226 0.000 0.691 104 A CB 1.980 21.050 19.000 0.117 0.000 1.291 104 A HN 0.407 nan 8.150 nan 0.000 0.404 105 V N 1.906 122.043 119.914 0.372 0.000 2.555 105 V HA 0.516 4.636 4.120 0.001 0.000 0.302 105 V C -0.590 175.666 176.094 0.269 0.000 1.038 105 V CA -0.402 62.074 62.300 0.294 0.000 0.887 105 V CB 1.579 33.533 31.823 0.220 0.000 0.991 105 V HN 0.727 nan 8.190 nan 0.000 0.434 106 L N 4.862 126.248 121.223 0.271 0.000 2.313 106 L HA 0.624 4.965 4.340 0.001 0.000 0.283 106 L C 0.142 177.116 176.870 0.173 0.000 1.013 106 L CA -0.474 54.498 54.840 0.220 0.000 0.816 106 L CB 1.462 43.656 42.059 0.225 0.000 1.236 106 L HN 0.552 nan 8.230 nan 0.000 0.419 107 R N 3.636 124.176 120.500 0.066 0.000 2.254 107 R HA 0.551 4.892 4.340 0.001 0.000 0.318 107 R C -0.845 175.407 176.300 -0.079 0.000 1.031 107 R CA -0.565 55.411 56.100 -0.206 0.000 0.905 107 R CB 0.850 31.008 30.300 -0.238 0.000 1.050 107 R HN 0.600 nan 8.270 nan 0.000 0.456 108 L N 4.191 125.388 121.223 -0.043 0.000 2.399 108 L HA 0.197 4.538 4.340 0.001 0.000 0.266 108 L C 1.670 178.633 176.870 0.155 0.000 1.114 108 L CA -0.179 54.699 54.840 0.063 0.000 0.804 108 L CB 1.118 43.186 42.059 0.015 0.000 1.146 108 L HN 0.716 nan 8.230 nan 0.000 0.451 109 K N 0.307 120.784 120.400 0.128 0.000 2.097 109 K HA -0.067 4.254 4.320 0.001 0.000 0.205 109 K C 0.401 177.138 176.600 0.228 0.000 1.050 109 K CA 1.258 57.620 56.287 0.124 0.000 0.938 109 K CB 0.207 32.745 32.500 0.064 0.000 0.718 109 K HN 0.820 nan 8.250 nan 0.000 0.442 110 T N -0.083 114.610 114.554 0.231 0.000 2.876 110 T HA 0.424 4.775 4.350 0.001 0.000 0.289 110 T C -2.897 171.769 174.700 -0.057 0.000 1.014 110 T CA -2.307 59.893 62.100 0.167 0.000 0.986 110 T CB 2.103 71.026 68.868 0.092 0.000 1.021 110 T HN -0.096 nan 8.240 nan 0.000 0.458 111 P HA 0.320 nan 4.420 nan 0.000 0.271 111 P C -0.291 176.752 177.300 -0.429 0.000 1.216 111 P CA -0.507 62.013 63.100 -0.966 0.000 0.776 111 P CB 0.682 31.743 31.700 -1.064 0.000 0.881 112 I N 1.900 122.152 120.570 -0.530 0.000 2.588 112 I HA 0.052 4.223 4.170 0.001 0.000 0.283 112 I C 0.919 176.785 176.117 -0.418 0.000 1.119 112 I CA 0.483 61.565 61.300 -0.363 0.000 1.419 112 I CB 0.288 38.110 38.000 -0.296 0.000 1.394 112 I HN 0.227 nan 8.210 nan 0.000 0.562 113 T N 6.945 121.379 114.554 -0.199 0.000 2.738 113 T HA 0.343 4.694 4.350 0.001 0.000 0.298 113 T C -0.190 174.472 174.700 -0.063 0.000 0.962 113 T CA -0.381 61.591 62.100 -0.213 0.000 0.972 113 T CB -0.117 68.700 68.868 -0.085 0.000 0.928 113 T HN 0.060 nan 8.240 nan 0.000 0.474 114 F N 4.880 124.819 119.950 -0.019 0.000 2.484 114 F HA 0.452 4.979 4.527 0.001 0.000 0.360 114 F C 1.374 177.171 175.800 -0.006 0.000 1.101 114 F CA -0.846 57.150 58.000 -0.008 0.000 1.251 114 F CB 0.222 39.224 39.000 0.002 0.000 1.132 114 F HN 0.546 nan 8.300 nan 0.000 0.570 115 R N 1.663 122.281 120.500 0.198 0.000 2.902 115 R HA 0.565 4.906 4.340 0.001 0.000 0.264 115 R C -1.140 175.188 176.300 0.047 0.000 1.059 115 R CA -1.300 54.856 56.100 0.094 0.000 0.935 115 R CB 0.746 31.084 30.300 0.064 0.000 1.325 115 R HN 0.386 nan 8.270 nan 0.000 0.438 116 M N 2.621 122.231 119.600 0.017 0.000 2.286 116 M HA 0.047 4.528 4.480 0.001 0.000 0.365 116 M C -0.184 176.098 176.300 -0.030 0.000 1.443 116 M CA 1.122 56.412 55.300 -0.016 0.000 0.951 116 M CB -0.643 31.948 32.600 -0.015 0.000 1.961 116 M HN 0.758 nan 8.290 nan 0.000 0.468 117 N N 1.789 120.443 118.700 -0.078 0.000 2.936 117 N HA -0.148 4.593 4.740 0.001 0.000 0.236 117 N C -1.289 174.170 175.510 -0.085 0.000 0.930 117 N CA 1.110 54.095 53.050 -0.108 0.000 0.966 117 N CB -1.217 37.229 38.487 -0.068 0.000 1.090 117 N HN 0.487 nan 8.380 nan 0.000 0.592 118 V N -0.107 119.786 119.914 -0.036 0.000 2.439 118 V HA 0.842 4.963 4.120 0.001 0.000 0.277 118 V C -0.166 175.942 176.094 0.023 0.000 1.008 118 V CA -0.209 62.113 62.300 0.037 0.000 0.846 118 V CB 1.557 33.457 31.823 0.128 0.000 1.031 118 V HN 0.373 nan 8.190 nan 0.000 0.441 119 A N 6.447 129.196 122.820 -0.117 0.000 2.594 119 A HA 0.990 5.310 4.320 0.001 0.000 0.296 119 A C -3.298 174.144 177.584 -0.238 0.000 1.061 119 A CA -1.322 50.479 52.037 -0.394 0.000 0.689 119 A CB 2.396 21.263 19.000 -0.222 0.000 1.280 119 A HN 0.441 nan 8.150 nan 0.000 0.406 120 P HA 0.494 nan 4.420 nan 0.000 0.277 120 P C -0.137 177.193 177.300 0.049 0.000 1.240 120 P CA 0.022 63.058 63.100 -0.106 0.000 0.798 120 P CB 1.236 32.830 31.700 -0.178 0.000 0.979 121 A N 1.688 124.509 122.820 0.002 0.000 2.302 121 A HA 0.380 4.701 4.320 0.001 0.000 0.285 121 A C 0.122 177.582 177.584 -0.207 0.000 1.105 121 A CA -0.401 51.435 52.037 -0.334 0.000 0.816 121 A CB -0.086 18.555 19.000 -0.597 0.000 1.067 121 A HN 0.623 nan 8.150 nan 0.000 0.489 122 C N 1.671 120.791 119.300 -0.300 0.000 2.593 122 C HA 0.429 4.890 4.460 0.001 0.000 0.409 122 C C 0.981 176.007 174.990 0.060 0.000 1.304 122 C CA -0.352 58.553 59.018 -0.188 0.000 2.007 122 C CB -1.122 26.302 27.740 -0.527 0.000 2.614 122 C HN 0.722 nan 8.230 nan 0.000 0.585 123 L N 1.651 122.958 121.223 0.141 0.000 2.567 123 L HA 0.422 4.763 4.340 0.001 0.000 0.238 123 L C 0.547 177.610 176.870 0.321 0.000 1.168 123 L CA -0.356 54.615 54.840 0.219 0.000 0.817 123 L CB 0.319 42.467 42.059 0.149 0.000 1.409 123 L HN 0.645 nan 8.230 nan 0.000 0.502 124 E N -0.455 119.786 120.200 0.068 0.000 2.202 124 E HA 0.223 4.574 4.350 0.001 0.000 0.272 124 E C 0.209 176.862 176.600 0.089 0.000 0.951 124 E CA -0.575 55.860 56.400 0.059 0.000 0.813 124 E CB 2.340 32.042 29.700 0.003 0.000 1.151 124 E HN 0.351 nan 8.360 nan 0.000 0.398 125 R N 2.072 122.605 120.500 0.055 0.000 2.070 125 R HA -0.179 4.161 4.340 0.001 0.000 0.232 125 R C 0.855 177.154 176.300 -0.003 0.000 1.138 125 R CA 2.050 58.164 56.100 0.025 0.000 0.936 125 R CB 0.004 30.314 30.300 0.017 0.000 0.839 125 R HN 0.556 nan 8.270 nan 0.000 0.429 126 D N -0.523 119.884 120.400 0.011 0.000 2.117 126 D HA -0.201 4.439 4.640 0.001 0.000 0.197 126 D C 1.512 177.798 176.300 -0.023 0.000 0.987 126 D CA 1.084 55.075 54.000 -0.015 0.000 0.829 126 D CB -0.582 40.218 40.800 -0.001 0.000 0.961 126 D HN 0.394 nan 8.370 nan 0.000 0.460 127 W N 2.105 123.302 121.300 -0.172 0.000 2.358 127 W HA -0.143 4.517 4.660 0.001 0.000 0.303 127 W C 2.433 178.771 176.519 -0.302 0.000 1.208 127 W CA 2.395 59.596 57.345 -0.241 0.000 1.274 127 W CB -0.275 29.025 29.460 -0.267 0.000 1.138 127 W HN -0.027 nan 8.180 nan 0.000 0.515 128 A N 0.252 122.975 122.820 -0.162 0.000 1.877 128 A HA -0.228 4.092 4.320 0.001 0.000 0.216 128 A C 1.908 179.233 177.584 -0.432 0.000 1.186 128 A CA 1.885 53.693 52.037 -0.383 0.000 0.620 128 A CB -0.881 18.034 19.000 -0.143 0.000 0.822 128 A HN 0.343 nan 8.150 nan 0.000 0.443 129 E N 0.482 120.507 120.200 -0.292 0.000 2.110 129 E HA -0.131 4.220 4.350 0.001 0.000 0.193 129 E C 1.925 178.322 176.600 -0.339 0.000 0.988 129 E CA 1.459 57.691 56.400 -0.281 0.000 0.804 129 E CB -0.443 29.145 29.700 -0.186 0.000 0.745 129 E HN 0.697 nan 8.360 nan 0.000 0.458 130 S N 0.319 115.798 115.700 -0.369 0.000 2.763 130 S HA 0.071 4.542 4.470 0.001 0.000 0.237 130 S C 1.134 175.445 174.600 -0.482 0.000 0.966 130 S CA -0.087 57.896 58.200 -0.360 0.000 1.017 130 S CB -0.081 62.949 63.200 -0.283 0.000 0.780 130 S HN 0.093 nan 8.310 nan 0.000 0.476 131 M N 0.306 119.543 119.600 -0.605 0.000 2.816 131 M HA -0.228 4.252 4.480 0.001 0.000 0.152 131 M C 1.390 177.133 176.300 -0.928 0.000 0.690 131 M CA 2.240 57.006 55.300 -0.890 0.000 0.578 131 M CB -3.319 28.869 32.600 -0.687 0.000 2.121 131 M HN 0.814 nan 8.290 nan 0.000 0.269 132 T N -2.413 111.792 114.554 -0.581 0.000 3.107 132 T HA 0.151 4.501 4.350 0.001 0.000 0.249 132 T C 0.909 175.432 174.700 -0.294 0.000 1.096 132 T CA 0.006 61.860 62.100 -0.410 0.000 1.012 132 T CB 0.316 69.001 68.868 -0.305 0.000 0.977 132 T HN 0.439 nan 8.240 nan 0.000 0.527 133 Q N 1.378 121.011 119.800 -0.279 0.000 2.584 133 Q HA 0.184 4.525 4.340 0.001 0.000 0.235 133 Q C 1.296 177.318 176.000 0.037 0.000 1.079 133 Q CA 0.069 55.830 55.803 -0.070 0.000 0.977 133 Q CB 0.918 29.678 28.738 0.037 0.000 1.293 133 Q HN 0.372 nan 8.270 nan 0.000 0.553 134 K N -0.096 120.357 120.400 0.089 0.000 2.031 134 K HA -0.080 4.240 4.320 0.001 0.000 0.205 134 K C 0.718 177.448 176.600 0.218 0.000 1.049 134 K CA 1.438 57.796 56.287 0.119 0.000 0.939 134 K CB 0.254 32.789 32.500 0.060 0.000 0.717 134 K HN 0.787 nan 8.250 nan 0.000 0.438 135 T N -2.999 111.664 114.554 0.182 0.000 2.865 135 T HA 0.692 5.043 4.350 0.001 0.000 0.294 135 T C -0.085 174.621 174.700 0.010 0.000 1.119 135 T CA -0.761 61.374 62.100 0.059 0.000 1.007 135 T CB 2.059 70.935 68.868 0.012 0.000 1.225 135 T HN 0.161 nan 8.240 nan 0.000 0.515 136 G N 0.041 108.712 108.800 -0.215 0.000 2.818 136 G HA2 0.687 4.647 3.960 0.001 0.000 0.286 136 G HA3 0.687 4.647 3.960 0.001 0.000 0.286 136 G C -1.458 173.244 174.900 -0.329 0.000 1.364 136 G CA -0.973 43.921 45.100 -0.344 0.000 0.938 136 G HN 0.756 nan 8.290 nan 0.000 0.490 137 I N 0.769 121.117 120.570 -0.370 0.000 2.436 137 I HA 0.440 4.611 4.170 0.001 0.000 0.289 137 I C -0.348 175.645 176.117 -0.206 0.000 1.010 137 I CA -0.883 60.313 61.300 -0.173 0.000 1.098 137 I CB 1.078 39.092 38.000 0.022 0.000 1.266 137 I HN 0.254 nan 8.210 nan 0.000 0.434 138 V N 6.473 126.338 119.914 -0.082 0.000 2.667 138 V HA 0.838 4.959 4.120 0.001 0.000 0.308 138 V C -0.114 176.005 176.094 0.042 0.000 1.048 138 V CA -0.033 62.294 62.300 0.045 0.000 0.928 138 V CB 2.052 33.980 31.823 0.174 0.000 1.004 138 V HN 1.001 nan 8.190 nan 0.000 0.444 139 S N 3.651 119.388 115.700 0.061 0.000 2.607 139 S HA 1.038 5.509 4.470 0.001 0.000 0.273 139 S C -0.374 174.210 174.600 -0.027 0.000 1.148 139 S CA -0.140 58.051 58.200 -0.016 0.000 0.833 139 S CB 1.727 64.901 63.200 -0.045 0.000 1.130 139 S HN 2.089 nan 8.310 nan 0.000 0.470 140 G N -0.344 108.371 108.800 -0.142 0.000 2.324 140 G HA2 0.414 4.375 3.960 0.001 0.000 0.293 140 G HA3 0.414 4.375 3.960 0.001 0.000 0.293 140 G C -1.375 173.364 174.900 -0.268 0.000 1.297 140 G CA -0.815 44.205 45.100 -0.132 0.000 0.853 140 G HN 0.630 nan 8.290 nan 0.000 0.535 141 F N 1.565 121.507 119.950 -0.012 0.000 2.708 141 F HA 0.455 4.982 4.527 0.001 0.000 0.300 141 F C 1.627 177.424 175.800 -0.004 0.000 1.118 141 F CA 0.199 58.192 58.000 -0.011 0.000 1.307 141 F CB 0.968 39.960 39.000 -0.013 0.000 0.986 141 F HN 0.668 nan 8.300 nan 0.000 0.522 142 G N 0.264 109.141 108.800 0.128 0.000 2.563 142 G HA2 0.319 4.280 3.960 0.001 0.000 0.283 142 G HA3 0.319 4.280 3.960 0.001 0.000 0.283 142 G C 0.011 174.946 174.900 0.058 0.000 1.309 142 G CA -0.800 44.356 45.100 0.093 0.000 1.022 142 G HN 0.124 nan 8.290 nan 0.000 0.501 143 R N -1.036 119.493 120.500 0.049 0.000 2.638 143 R HA 0.082 4.423 4.340 0.001 0.000 0.268 143 R C 1.535 177.822 176.300 -0.023 0.000 1.006 143 R CA 0.869 56.988 56.100 0.032 0.000 1.088 143 R CB 0.293 30.620 30.300 0.045 0.000 0.950 143 R HN 0.664 nan 8.270 nan 0.000 0.419 144 T N -1.614 112.903 114.554 -0.061 0.000 3.060 144 T HA 0.095 4.446 4.350 0.001 0.000 0.249 144 T C 0.550 174.909 174.700 -0.567 0.000 1.079 144 T CA 0.284 62.239 62.100 -0.242 0.000 1.013 144 T CB 0.109 68.848 68.868 -0.215 0.000 0.975 144 T HN 0.524 nan 8.240 nan 0.000 0.518 148 K N 0.883 121.330 120.400 0.079 0.000 2.387 148 K HA 0.293 4.614 4.320 0.001 0.000 0.198 148 K C 0.470 177.110 176.600 0.067 0.000 1.022 148 K CA 0.368 56.690 56.287 0.058 0.000 1.128 148 K CB 1.499 34.021 32.500 0.036 0.000 0.853 148 K HN 0.107 nan 8.250 nan 0.000 0.523 149 G N 0.474 109.335 108.800 0.102 0.000 2.568 149 G HA2 0.315 4.276 3.960 0.001 0.000 0.293 149 G HA3 0.315 4.276 3.960 0.001 0.000 0.293 149 G C -0.639 174.314 174.900 0.088 0.000 1.347 149 G CA -0.754 44.412 45.100 0.110 0.000 1.039 149 G HN 0.067 nan 8.290 nan 0.000 0.523 150 R N -0.167 120.385 120.500 0.087 0.000 2.582 150 R HA 0.167 4.508 4.340 0.001 0.000 0.271 150 R C 0.227 176.569 176.300 0.070 0.000 1.078 150 R CA -0.237 55.907 56.100 0.072 0.000 1.127 150 R CB 0.640 30.980 30.300 0.066 0.000 1.038 150 R HN 0.517 nan 8.270 nan 0.000 0.500 151 Q N 0.718 120.561 119.800 0.072 0.000 2.361 151 Q HA -0.012 4.329 4.340 0.001 0.000 0.276 151 Q C -0.032 176.019 176.000 0.086 0.000 1.022 151 Q CA 0.404 56.255 55.803 0.082 0.000 0.898 151 Q CB 1.088 29.882 28.738 0.093 0.000 1.246 151 Q HN 0.423 nan 8.270 nan 0.000 0.410 152 S N 0.501 116.258 115.700 0.095 0.000 2.549 152 S HA 0.034 4.505 4.470 0.001 0.000 0.283 152 S C 1.115 175.821 174.600 0.176 0.000 1.320 152 S CA -0.115 58.145 58.200 0.100 0.000 1.058 152 S CB 0.589 63.822 63.200 0.056 0.000 0.882 152 S HN 0.719 nan 8.310 nan 0.000 0.498 153 T N 2.659 117.299 114.554 0.142 0.000 3.081 153 T HA 0.253 4.603 4.350 0.001 0.000 0.255 153 T C 0.518 175.367 174.700 0.249 0.000 1.113 153 T CA -0.020 62.181 62.100 0.168 0.000 1.082 153 T CB 0.010 68.933 68.868 0.092 0.000 0.939 153 T HN 0.420 nan 8.240 nan 0.000 0.506 154 R N 1.034 121.641 120.500 0.179 0.000 2.589 154 R HA 0.513 4.854 4.340 0.001 0.000 0.293 154 R C -0.802 175.423 176.300 -0.126 0.000 0.963 154 R CA -1.289 54.868 56.100 0.096 0.000 0.905 154 R CB 1.443 31.752 30.300 0.015 0.000 1.144 154 R HN 0.200 nan 8.270 nan 0.000 0.459 155 L N 2.651 123.645 121.223 -0.381 0.000 2.477 155 L HA 0.119 4.460 4.340 0.001 0.000 0.272 155 L C -0.241 176.380 176.870 -0.414 0.000 1.157 155 L CA 0.960 55.295 54.840 -0.843 0.000 0.889 155 L CB 0.027 41.613 42.059 -0.789 0.000 1.158 155 L HN 0.409 nan 8.230 nan 0.000 0.473 156 K N 6.371 126.547 120.400 -0.372 0.000 2.208 156 K HA 0.687 5.008 4.320 0.001 0.000 0.247 156 K C -0.582 175.912 176.600 -0.177 0.000 0.953 156 K CA -0.738 55.423 56.287 -0.210 0.000 0.837 156 K CB 1.958 34.370 32.500 -0.147 0.000 1.131 156 K HN 0.747 nan 8.250 nan 0.000 0.431 157 M N 0.740 120.268 119.600 -0.120 0.000 2.690 157 M HA 0.700 5.181 4.480 0.001 0.000 0.302 157 M C -1.588 174.683 176.300 -0.049 0.000 1.234 157 M CA -1.242 54.009 55.300 -0.081 0.000 0.853 157 M CB 1.799 34.351 32.600 -0.081 0.000 1.748 157 M HN 0.451 nan 8.290 nan 0.000 0.469 158 L N 0.973 122.181 121.223 -0.027 0.000 2.543 158 L HA 0.480 4.821 4.340 0.001 0.000 0.265 158 L C -1.320 175.542 176.870 -0.013 0.000 0.945 158 L CA -0.013 54.819 54.840 -0.013 0.000 0.869 158 L CB 2.432 44.490 42.059 -0.000 0.000 1.294 158 L HN 0.970 nan 8.230 nan 0.000 0.405 159 E N 3.392 123.586 120.200 -0.009 0.000 2.259 159 E HA 0.551 4.901 4.350 0.001 0.000 0.281 159 E C -1.124 175.467 176.600 -0.015 0.000 1.037 159 E CA -0.511 55.880 56.400 -0.016 0.000 0.854 159 E CB 0.989 30.691 29.700 0.003 0.000 1.051 159 E HN 0.542 nan 8.360 nan 0.000 0.409 160 V N 2.670 122.556 119.914 -0.046 0.000 2.483 160 V HA 0.561 4.682 4.120 0.001 0.000 0.297 160 V C -2.619 173.434 176.094 -0.068 0.000 1.027 160 V CA -2.741 59.543 62.300 -0.026 0.000 0.855 160 V CB 1.212 33.038 31.823 0.006 0.000 0.995 160 V HN 0.570 nan 8.190 nan 0.000 0.424 161 P HA 0.257 nan 4.420 nan 0.000 0.271 161 P C -0.824 176.457 177.300 -0.031 0.000 1.216 161 P CA 0.122 63.221 63.100 -0.002 0.000 0.776 161 P CB 0.197 31.923 31.700 0.043 0.000 0.881 162 Y N 0.576 120.888 120.300 0.020 0.000 2.597 162 Y HA 0.152 4.702 4.550 0.001 0.000 0.336 162 Y C 0.990 176.859 175.900 -0.051 0.000 1.216 162 Y CA 0.609 58.707 58.100 -0.005 0.000 1.463 162 Y CB 0.248 38.666 38.460 -0.069 0.000 1.303 162 Y HN 0.058 nan 8.280 nan 0.000 0.576 163 V N 3.321 123.275 119.914 0.066 0.000 2.555 163 V HA 0.119 4.240 4.120 0.001 0.000 0.302 163 V C -0.455 175.578 176.094 -0.103 0.000 1.038 163 V CA -1.299 60.916 62.300 -0.140 0.000 0.887 163 V CB 1.877 33.401 31.823 -0.498 0.000 0.991 163 V HN 0.748 nan 8.190 nan 0.000 0.434 164 D N 2.775 123.106 120.400 -0.114 0.000 2.493 164 D HA 0.021 4.661 4.640 0.001 0.000 0.240 164 D C 1.338 177.593 176.300 -0.076 0.000 1.142 164 D CA 0.260 54.215 54.000 -0.074 0.000 0.872 164 D CB 0.735 41.499 40.800 -0.059 0.000 1.173 164 D HN 0.524 nan 8.370 nan 0.000 0.467 165 R N 3.167 123.645 120.500 -0.036 0.000 2.091 165 R HA -0.202 4.139 4.340 0.001 0.000 0.238 165 R C 1.254 177.549 176.300 -0.008 0.000 1.136 165 R CA 1.603 57.696 56.100 -0.012 0.000 0.959 165 R CB -0.063 30.237 30.300 0.001 0.000 0.856 165 R HN 0.580 nan 8.270 nan 0.000 0.437 166 N N -0.084 118.609 118.700 -0.011 0.000 2.171 166 N HA -0.092 4.648 4.740 0.001 0.000 0.184 166 N C 1.782 177.300 175.510 0.013 0.000 1.021 166 N CA 1.462 54.514 53.050 0.004 0.000 0.854 166 N CB -0.219 38.269 38.487 0.000 0.000 0.994 166 N HN 0.152 nan 8.380 nan 0.000 0.426 167 S N 0.863 116.562 115.700 -0.003 0.000 2.374 167 S HA -0.165 4.306 4.470 0.001 0.000 0.227 167 S C 2.285 176.923 174.600 0.063 0.000 1.037 167 S CA 0.911 59.124 58.200 0.022 0.000 1.024 167 S CB -0.526 62.658 63.200 -0.026 0.000 0.861 167 S HN 0.504 nan 8.310 nan 0.000 0.456 168 c N 1.855 120.445 118.600 -0.017 0.000 2.446 168 c HA 0.000 4.571 4.570 0.001 0.000 0.277 168 c C 2.506 176.665 174.090 0.115 0.000 1.275 168 c CA 0.812 57.173 56.329 0.053 0.000 1.727 168 c CB -1.111 41.373 42.510 -0.045 0.000 2.010 168 c HN 0.537 nan 8.230 nan 0.000 0.486 169 K N 0.278 120.723 120.400 0.076 0.000 2.063 169 K HA -0.124 4.197 4.320 0.001 0.000 0.208 169 K C 1.886 178.536 176.600 0.082 0.000 1.048 169 K CA 1.466 57.804 56.287 0.086 0.000 0.928 169 K CB -0.321 32.216 32.500 0.061 0.000 0.713 169 K HN 0.528 nan 8.250 nan 0.000 0.442 170 L N 0.993 122.260 121.223 0.074 0.000 2.127 170 L HA -0.199 4.142 4.340 0.001 0.000 0.211 170 L C 2.557 179.471 176.870 0.073 0.000 1.089 170 L CA 1.457 56.334 54.840 0.063 0.000 0.757 170 L CB -0.555 41.539 42.059 0.058 0.000 0.899 170 L HN 0.307 nan 8.230 nan 0.000 0.434 171 S N -2.290 113.481 115.700 0.119 0.000 2.461 171 S HA -0.040 4.431 4.470 0.001 0.000 0.228 171 S C 1.125 175.774 174.600 0.082 0.000 1.005 171 S CA 0.079 58.344 58.200 0.108 0.000 0.942 171 S CB -0.013 63.306 63.200 0.200 0.000 0.776 171 S HN 0.250 nan 8.310 nan 0.000 0.514 172 S N 0.482 116.247 115.700 0.110 0.000 2.508 172 S HA 0.482 4.953 4.470 0.001 0.000 0.284 172 S C 0.865 175.488 174.600 0.038 0.000 1.192 172 S CA -0.636 57.650 58.200 0.143 0.000 1.070 172 S CB 1.283 64.634 63.200 0.253 0.000 1.004 172 S HN 0.363 nan 8.310 nan 0.000 0.493 173 S N 3.311 118.965 115.700 -0.077 0.000 2.453 173 S HA 0.157 4.628 4.470 0.001 0.000 0.231 173 S C -0.193 174.057 174.600 -0.583 0.000 1.005 173 S CA 0.773 58.721 58.200 -0.420 0.000 0.949 173 S CB -0.237 62.508 63.200 -0.759 0.000 0.774 173 S HN 0.651 nan 8.310 nan 0.000 0.510 174 F N 0.107 120.106 119.950 0.081 0.000 2.556 174 F HA 0.524 5.052 4.527 0.001 0.000 0.327 174 F C 0.126 175.990 175.800 0.107 0.000 1.059 174 F CA -1.631 56.379 58.000 0.016 0.000 0.953 174 F CB 0.534 39.420 39.000 -0.190 0.000 1.227 174 F HN -0.175 nan 8.300 nan 0.000 0.478 175 I N 3.683 124.401 120.570 0.246 0.000 2.683 175 I HA -0.015 4.155 4.170 0.001 0.000 0.286 175 I C -0.371 175.902 176.117 0.260 0.000 1.175 175 I CA 0.307 61.719 61.300 0.187 0.000 1.429 175 I CB 0.058 38.127 38.000 0.115 0.000 1.371 175 I HN 0.172 nan 8.210 nan 0.000 0.569 176 I N 6.297 127.000 120.570 0.221 0.000 2.304 176 I HA 0.194 4.365 4.170 0.001 0.000 0.291 176 I C 0.736 176.930 176.117 0.127 0.000 1.018 176 I CA -0.283 61.146 61.300 0.215 0.000 1.260 176 I CB 0.668 38.758 38.000 0.151 0.000 1.390 176 I HN 0.581 nan 8.210 nan 0.000 0.475 177 T N 2.537 117.156 114.554 0.109 0.000 2.912 177 T HA 0.280 4.631 4.350 0.001 0.000 0.280 177 T C 1.032 175.739 174.700 0.012 0.000 0.989 177 T CA -0.643 61.478 62.100 0.034 0.000 0.995 177 T CB 1.143 69.996 68.868 -0.027 0.000 1.077 177 T HN 0.645 nan 8.240 nan 0.000 0.531 178 Q N 0.622 120.404 119.800 -0.030 0.000 2.439 178 Q HA -0.079 4.261 4.340 0.001 0.000 0.211 178 Q C 1.032 176.994 176.000 -0.064 0.000 0.978 178 Q CA 1.041 56.819 55.803 -0.041 0.000 0.897 178 Q CB -0.422 28.280 28.738 -0.061 0.000 0.956 178 Q HN 0.554 nan 8.270 nan 0.000 0.483 179 N N 0.045 118.682 118.700 -0.104 0.000 2.398 179 N HA 0.163 4.904 4.740 0.001 0.000 0.188 179 N C -0.213 175.365 175.510 0.113 0.000 1.122 179 N CA 0.523 53.538 53.050 -0.060 0.000 0.866 179 N CB 0.272 38.649 38.487 -0.183 0.000 0.970 179 N HN 0.387 nan 8.380 nan 0.000 0.462 180 M N 0.073 119.733 119.600 0.101 0.000 2.602 180 M HA 0.468 4.948 4.480 0.001 0.000 0.312 180 M C -0.923 175.482 176.300 0.175 0.000 1.181 180 M CA -1.067 54.295 55.300 0.105 0.000 0.910 180 M CB 2.355 35.008 32.600 0.088 0.000 1.723 180 M HN -0.080 nan 8.290 nan 0.000 0.459 181 F N -1.005 118.967 119.950 0.036 0.000 2.650 181 F HA 0.889 5.417 4.527 0.001 0.000 0.320 181 F C -1.480 174.334 175.800 0.024 0.000 1.091 181 F CA -1.273 56.737 58.000 0.016 0.000 0.962 181 F CB 0.909 39.921 39.000 0.021 0.000 1.363 181 F HN 0.521 nan 8.300 nan 0.000 0.482 182 c N 1.886 120.589 118.600 0.171 0.000 2.435 182 c HA 1.011 5.582 4.570 0.001 0.000 0.333 182 c C 0.091 174.263 174.090 0.137 0.000 1.202 182 c CA -0.140 56.211 56.329 0.035 0.000 1.830 182 c CB 0.502 42.967 42.510 -0.076 0.000 2.326 182 c HN 1.149 nan 8.230 nan 0.000 0.507 183 A N 1.442 124.333 122.820 0.118 0.000 2.612 183 A HA 0.989 5.310 4.320 0.001 0.000 0.293 183 A C -0.176 177.517 177.584 0.181 0.000 1.075 183 A CA 0.363 52.447 52.037 0.077 0.000 0.680 183 A CB 1.040 19.981 19.000 -0.099 0.000 1.279 183 A HN 2.470 nan 8.150 nan 0.000 0.411 184 G N -0.491 108.395 108.800 0.144 0.000 2.301 184 G HA2 0.294 4.255 3.960 0.001 0.000 0.194 184 G HA3 0.294 4.255 3.960 0.001 0.000 0.194 184 G C 1.033 176.082 174.900 0.248 0.000 1.266 184 G CA 0.734 45.950 45.100 0.194 0.000 1.210 184 G HN 2.250 nan 8.290 nan 0.000 0.524 185 T N -0.523 114.011 114.554 -0.034 0.000 2.795 185 T HA -0.202 4.148 4.350 0.001 0.000 0.266 185 T C 1.269 175.963 174.700 -0.010 0.000 1.056 185 T CA 2.304 64.385 62.100 -0.032 0.000 1.141 185 T CB -0.333 68.525 68.868 -0.017 0.000 0.840 185 T HN 0.762 nan 8.240 nan 0.000 0.493 186 K N 1.579 121.983 120.400 0.007 0.000 2.524 186 K HA -0.046 4.275 4.320 0.001 0.000 0.279 186 K C 0.179 176.787 176.600 0.014 0.000 0.993 186 K CA 0.002 56.298 56.287 0.016 0.000 1.030 186 K CB 0.309 32.825 32.500 0.026 0.000 0.891 186 K HN 0.175 nan 8.250 nan 0.000 0.488 187 Q N 3.891 123.702 119.800 0.018 0.000 3.254 187 Q HA 0.083 4.424 4.340 0.001 0.000 0.315 187 Q C -0.969 175.042 176.000 0.019 0.000 1.405 187 Q CA 0.553 56.370 55.803 0.023 0.000 0.966 187 Q CB 0.106 28.869 28.738 0.041 0.000 1.706 187 Q HN 0.505 nan 8.270 nan 0.000 0.525 188 E N 0.817 121.027 120.200 0.016 0.000 2.263 188 E HA 0.452 4.802 4.350 0.001 0.000 0.268 188 E C -1.314 175.299 176.600 0.022 0.000 0.884 188 E CA -0.451 55.957 56.400 0.012 0.000 0.766 188 E CB 1.830 31.540 29.700 0.017 0.000 1.196 188 E HN 0.068 nan 8.360 nan 0.000 0.416 189 D N 0.552 120.961 120.400 0.016 0.000 2.742 189 D HA 0.417 5.058 4.640 0.001 0.000 0.262 189 D C -1.408 174.906 176.300 0.023 0.000 1.240 189 D CA -0.353 53.666 54.000 0.031 0.000 0.752 189 D CB 1.617 42.425 40.800 0.013 0.000 1.290 189 D HN 0.448 nan 8.370 nan 0.000 0.420 190 A N 0.206 123.051 122.820 0.041 0.000 2.296 190 A HA 0.649 4.970 4.320 0.001 0.000 0.264 190 A C 0.070 177.648 177.584 -0.010 0.000 1.097 190 A CA -0.142 51.907 52.037 0.021 0.000 0.811 190 A CB 0.541 19.562 19.000 0.034 0.000 1.072 190 A HN 0.648 nan 8.150 nan 0.000 0.495 191 c N -1.142 117.455 118.600 -0.004 0.000 3.340 191 c HA 0.543 5.114 4.570 0.001 0.000 0.333 191 c C -0.087 174.017 174.090 0.024 0.000 1.464 191 c CA -0.502 55.828 56.329 0.002 0.000 1.337 191 c CB 1.224 43.737 42.510 0.005 0.000 1.740 191 c HN 1.021 nan 8.230 nan 0.000 0.450 192 Q N 0.518 120.340 119.800 0.037 0.000 2.304 192 Q HA 0.379 4.720 4.340 0.001 0.000 0.301 192 Q C 1.122 177.170 176.000 0.080 0.000 1.063 192 Q CA 1.863 57.706 55.803 0.067 0.000 0.947 192 Q CB 0.311 29.089 28.738 0.067 0.000 1.201 192 Q HN 1.495 nan 8.270 nan 0.000 0.389 193 G N 3.642 112.504 108.800 0.103 0.000 2.254 193 G HA2 -0.224 3.737 3.960 0.001 0.000 0.225 193 G HA3 -0.224 3.737 3.960 0.001 0.000 0.225 193 G C 0.413 175.360 174.900 0.078 0.000 1.003 193 G CA 0.250 45.409 45.100 0.098 0.000 0.622 193 G HN 0.750 nan 8.290 nan 0.000 0.507 194 D N 1.300 121.742 120.400 0.070 0.000 2.333 194 D HA 0.163 4.804 4.640 0.001 0.000 0.208 194 D C 1.387 177.720 176.300 0.055 0.000 0.984 194 D CA 0.864 54.900 54.000 0.061 0.000 0.873 194 D CB -0.008 40.820 40.800 0.046 0.000 0.935 194 D HN 0.429 nan 8.370 nan 0.000 0.521 195 S N -0.204 115.539 115.700 0.072 0.000 2.573 195 S HA 0.255 4.726 4.470 0.001 0.000 0.297 195 S C 1.624 176.226 174.600 0.003 0.000 1.280 195 S CA 0.709 58.972 58.200 0.105 0.000 1.061 195 S CB 0.846 64.216 63.200 0.284 0.000 0.812 195 S HN 0.481 nan 8.310 nan 0.000 0.500 196 G N 1.955 110.748 108.800 -0.011 0.000 2.241 196 G HA2 -0.185 3.776 3.960 0.001 0.000 0.244 196 G HA3 -0.185 3.776 3.960 0.001 0.000 0.244 196 G C 0.439 175.347 174.900 0.014 0.000 0.998 196 G CA 0.025 45.086 45.100 -0.065 0.000 0.621 196 G HN 1.158 nan 8.290 nan 0.000 0.519 197 G N 0.616 109.449 108.800 0.055 0.000 2.563 197 G HA2 0.626 4.587 3.960 0.001 0.000 0.283 197 G HA3 0.626 4.587 3.960 0.001 0.000 0.283 197 G C -2.385 172.614 174.900 0.167 0.000 1.309 197 G CA -0.412 44.752 45.100 0.106 0.000 1.022 197 G HN 0.319 nan 8.290 nan 0.000 0.501 198 P HA 0.181 nan 4.420 nan 0.000 0.288 198 P C -1.010 176.443 177.300 0.255 0.000 1.267 198 P CA -0.221 63.012 63.100 0.223 0.000 0.815 198 P CB 1.262 33.118 31.700 0.261 0.000 0.989 199 H N 3.148 122.316 119.070 0.163 0.000 2.551 199 H HA 0.446 5.003 4.556 0.001 0.000 0.321 199 H C -1.116 174.263 175.328 0.086 0.000 1.028 199 H CA -0.655 55.453 56.048 0.101 0.000 1.215 199 H CB 1.143 30.925 29.762 0.034 0.000 1.414 199 H HN 0.193 nan 8.280 nan 0.000 0.480 200 V N 2.827 122.663 119.914 -0.129 0.000 2.864 200 V HA 0.659 4.780 4.120 0.001 0.000 0.314 200 V C -0.292 175.801 176.094 -0.001 0.000 1.073 200 V CA -0.730 61.563 62.300 -0.013 0.000 0.956 200 V CB 1.873 33.627 31.823 -0.115 0.000 1.023 200 V HN 0.742 nan 8.190 nan 0.000 0.435 201 T N 3.365 118.013 114.554 0.157 0.000 2.812 201 T HA 0.492 4.843 4.350 0.001 0.000 0.282 201 T C -0.332 174.467 174.700 0.165 0.000 0.990 201 T CA -0.453 61.749 62.100 0.171 0.000 0.960 201 T CB 1.367 70.373 68.868 0.229 0.000 0.948 201 T HN 0.919 nan 8.240 nan 0.000 0.438 202 R N 2.720 123.211 120.500 -0.013 0.000 2.340 202 R HA 0.422 4.763 4.340 0.001 0.000 0.300 202 R C -1.355 174.986 176.300 0.068 0.000 1.069 202 R CA -0.364 55.563 56.100 -0.288 0.000 0.984 202 R CB 0.324 30.255 30.300 -0.615 0.000 1.003 202 R HN 0.540 nan 8.270 nan 0.000 0.459 203 F N 6.124 126.110 119.950 0.061 0.000 2.460 203 F HA 0.276 4.803 4.527 0.001 0.000 0.341 203 F C 0.221 176.086 175.800 0.108 0.000 1.130 203 F CA -0.306 57.773 58.000 0.132 0.000 0.962 203 F CB 0.794 39.975 39.000 0.303 0.000 1.171 203 F HN 0.818 nan 8.300 nan 0.000 0.436 204 K N 2.096 122.165 120.400 -0.551 0.000 6.395 204 K HA -0.306 4.014 4.320 0.001 0.000 0.314 204 K C -0.039 176.454 176.600 -0.179 0.000 0.630 204 K CA 2.072 58.138 56.287 -0.369 0.000 1.058 204 K CB -0.989 31.302 32.500 -0.348 0.000 0.792 204 K HN 0.581 nan 8.250 nan 0.000 0.909 205 D N 0.672 121.017 120.400 -0.091 0.000 2.513 205 D HA 0.186 4.827 4.640 0.001 0.000 0.222 205 D C -0.875 175.400 176.300 -0.042 0.000 1.210 205 D CA 0.336 54.299 54.000 -0.062 0.000 0.825 205 D CB 0.798 41.592 40.800 -0.009 0.000 1.037 205 D HN 0.229 nan 8.370 nan 0.000 0.506 206 T N 0.194 114.710 114.554 -0.063 0.000 2.829 206 T HA 0.379 4.729 4.350 0.001 0.000 0.280 206 T C -0.519 174.031 174.700 -0.249 0.000 0.999 206 T CA -0.423 61.608 62.100 -0.114 0.000 0.983 206 T CB 1.345 70.123 68.868 -0.149 0.000 0.968 206 T HN -0.149 nan 8.240 nan 0.000 0.446 207 Y N 1.708 121.846 120.300 -0.271 0.000 2.320 207 Y HA 0.578 5.129 4.550 0.001 0.000 0.334 207 Y C -0.332 175.228 175.900 -0.566 0.000 1.055 207 Y CA -0.989 56.921 58.100 -0.317 0.000 1.143 207 Y CB 0.771 38.966 38.460 -0.441 0.000 1.193 207 Y HN 0.542 nan 8.280 nan 0.000 0.477 208 F N 1.744 121.680 119.950 -0.024 0.000 2.495 208 F HA 0.460 4.988 4.527 0.001 0.000 0.327 208 F C -0.202 175.573 175.800 -0.043 0.000 1.103 208 F CA -1.206 56.783 58.000 -0.020 0.000 0.949 208 F CB 1.505 40.564 39.000 0.098 0.000 1.142 208 F HN 0.152 nan 8.300 nan 0.000 0.457 209 V N 3.316 123.302 119.914 0.120 0.000 2.508 209 V HA 0.246 4.367 4.120 0.001 0.000 0.281 209 V C 0.510 176.737 176.094 0.221 0.000 1.041 209 V CA 0.652 63.017 62.300 0.108 0.000 1.016 209 V CB 0.874 32.727 31.823 0.049 0.000 0.984 209 V HN 1.011 nan 8.190 nan 0.000 0.478 210 T N 2.618 117.345 114.554 0.289 0.000 2.954 210 T HA 0.476 4.827 4.350 0.001 0.000 0.252 210 T C 0.583 175.514 174.700 0.385 0.000 0.983 210 T CA 0.386 62.657 62.100 0.286 0.000 0.941 210 T CB 0.524 69.561 68.868 0.281 0.000 1.141 210 T HN 1.101 nan 8.240 nan 0.000 0.500 211 G N 0.563 109.633 108.800 0.450 0.000 2.690 211 G HA2 0.681 4.641 3.960 0.001 0.000 0.291 211 G HA3 0.681 4.641 3.960 0.001 0.000 0.291 211 G C -1.894 173.213 174.900 0.345 0.000 1.403 211 G CA -0.983 44.375 45.100 0.430 0.000 0.864 211 G HN 0.322 nan 8.290 nan 0.000 0.480 212 I N 0.854 121.588 120.570 0.273 0.000 2.406 212 I HA 0.256 4.427 4.170 0.001 0.000 0.290 212 I C 0.140 176.367 176.117 0.183 0.000 0.999 212 I CA -1.055 60.370 61.300 0.209 0.000 1.124 212 I CB 2.238 40.306 38.000 0.115 0.000 1.289 212 I HN 0.141 nan 8.210 nan 0.000 0.441 213 V N 5.391 125.412 119.914 0.179 0.000 2.506 213 V HA -0.067 4.053 4.120 0.001 0.000 0.296 213 V C 0.896 176.953 176.094 -0.061 0.000 1.004 213 V CA 0.817 63.082 62.300 -0.058 0.000 1.150 213 V CB 0.577 32.423 31.823 0.037 0.000 0.911 213 V HN 0.982 nan 8.190 nan 0.000 0.476 214 S N 5.208 120.781 115.700 -0.212 0.000 3.142 214 S HA 0.353 4.824 4.470 0.001 0.000 0.223 214 S C -0.012 174.683 174.600 0.159 0.000 0.939 214 S CA 0.040 58.301 58.200 0.101 0.000 0.826 214 S CB 0.536 63.822 63.200 0.143 0.000 0.823 214 S HN 0.879 nan 8.310 nan 0.000 0.612 215 W N -0.205 120.953 121.300 -0.238 0.000 2.959 215 W HA 0.645 5.305 4.660 0.001 0.000 0.358 215 W C -0.637 175.727 176.519 -0.259 0.000 1.228 215 W CA -0.626 56.542 57.345 -0.295 0.000 1.183 215 W CB 0.383 29.562 29.460 -0.468 0.000 1.467 215 W HN 0.534 nan 8.180 nan 0.000 0.578 216 G N 0.248 109.111 108.800 0.107 0.000 2.579 216 G HA2 0.403 4.364 3.960 0.001 0.000 0.292 216 G HA3 0.403 4.364 3.960 0.001 0.000 0.292 216 G C -2.055 172.951 174.900 0.177 0.000 1.484 216 G CA -0.978 44.131 45.100 0.015 0.000 0.813 216 G HN 0.410 nan 8.290 nan 0.000 0.515 217 E N 0.691 121.003 120.200 0.187 0.000 2.052 217 E HA 0.462 4.813 4.350 0.001 0.000 0.283 217 E C 0.898 177.540 176.600 0.069 0.000 1.071 217 E CA 0.554 57.054 56.400 0.168 0.000 0.851 217 E CB 1.110 30.937 29.700 0.211 0.000 1.066 217 E HN 1.404 nan 8.360 nan 0.000 0.396 221 A N 1.996 124.811 122.820 -0.008 0.000 2.826 221 A HA -0.233 4.088 4.320 0.001 0.000 0.274 221 A C 1.161 178.732 177.584 -0.022 0.000 1.443 221 A CA 1.985 54.016 52.037 -0.010 0.000 0.833 221 A CB -1.277 17.729 19.000 0.011 0.000 1.023 221 A HN 0.913 nan 8.150 nan 0.000 0.600 222 R N -0.871 119.607 120.500 -0.038 0.000 0.606 222 R HA 0.319 4.660 4.340 0.001 0.000 0.045 222 R C 1.997 178.245 176.300 -0.086 0.000 0.455 222 R CA 0.433 56.505 56.100 -0.046 0.000 2.173 222 R CB -0.654 29.624 30.300 -0.037 0.000 0.492 222 R HN 1.374 nan 8.270 nan 0.000 0.806 223 G N 1.529 110.216 108.800 -0.189 0.000 2.405 223 G HA2 -0.306 3.654 3.960 0.001 0.000 0.330 223 G HA3 -0.306 3.654 3.960 0.001 0.000 0.330 223 G C -0.056 174.645 174.900 -0.331 0.000 0.950 223 G CA 1.310 46.273 45.100 -0.227 0.000 0.735 223 G HN 0.186 nan 8.290 nan 0.000 0.516 224 K N -1.286 118.867 120.400 -0.413 0.000 2.395 224 K HA 0.647 4.968 4.320 0.001 0.000 0.247 224 K C -0.922 175.341 176.600 -0.562 0.000 0.973 224 K CA -0.774 55.287 56.287 -0.376 0.000 0.828 224 K CB 1.740 34.157 32.500 -0.139 0.000 1.272 224 K HN 0.100 nan 8.250 nan 0.000 0.439 225 Y N -1.177 119.096 120.300 -0.046 0.000 2.659 225 Y HA 0.524 5.074 4.550 0.001 0.000 0.333 225 Y C 0.965 176.780 175.900 -0.142 0.000 1.064 225 Y CA -0.957 57.106 58.100 -0.061 0.000 1.141 225 Y CB 1.409 39.842 38.460 -0.045 0.000 1.316 225 Y HN 0.681 nan 8.280 nan 0.000 0.509 226 G N 1.312 110.155 108.800 0.072 0.000 2.377 226 G HA2 0.561 4.521 3.960 0.001 0.000 0.299 226 G HA3 0.561 4.521 3.960 0.001 0.000 0.299 226 G C -1.035 173.654 174.900 -0.350 0.000 1.150 226 G CA -0.472 44.520 45.100 -0.178 0.000 0.847 226 G HN 0.351 nan 8.290 nan 0.000 0.501 227 I N 1.230 121.315 120.570 -0.809 0.000 2.404 227 I HA 0.376 4.546 4.170 0.001 0.000 0.293 227 I C -1.038 174.477 176.117 -1.005 0.000 0.992 227 I CA -1.026 59.717 61.300 -0.929 0.000 1.149 227 I CB 1.262 38.275 38.000 -1.643 0.000 1.315 227 I HN 0.388 nan 8.210 nan 0.000 0.446 228 Y N 2.475 122.325 120.300 -0.749 0.000 2.446 228 Y HA 0.354 4.905 4.550 0.001 0.000 0.345 228 Y C 0.819 176.420 175.900 -0.497 0.000 0.984 228 Y CA -0.810 56.855 58.100 -0.725 0.000 1.058 228 Y CB 1.922 39.562 38.460 -1.366 0.000 1.220 228 Y HN 0.433 nan 8.280 nan 0.000 0.455 229 T N 3.234 117.762 114.554 -0.044 0.000 2.853 229 T HA 0.038 4.389 4.350 0.001 0.000 0.298 229 T C -0.032 174.826 174.700 0.262 0.000 0.978 229 T CA -0.455 61.712 62.100 0.111 0.000 1.152 229 T CB 0.136 69.057 68.868 0.090 0.000 0.914 229 T HN 0.365 nan 8.240 nan 0.000 0.539 230 K N 3.983 124.615 120.400 0.387 0.000 2.292 230 K HA 0.190 4.510 4.320 0.001 0.000 0.290 230 K C 0.917 177.763 176.600 0.410 0.000 1.083 230 K CA -0.347 56.244 56.287 0.507 0.000 0.918 230 K CB 0.272 32.999 32.500 0.379 0.000 1.089 230 K HN 0.370 nan 8.250 nan 0.000 0.473 231 V N 3.348 123.493 119.914 0.386 0.000 2.490 231 V HA -0.255 3.865 4.120 0.001 0.000 0.250 231 V C 2.387 178.646 176.094 0.276 0.000 1.061 231 V CA 2.340 64.859 62.300 0.364 0.000 1.064 231 V CB -0.732 31.269 31.823 0.297 0.000 0.670 231 V HN 0.972 nan 8.190 nan 0.000 0.461 232 T N -0.789 113.855 114.554 0.149 0.000 2.759 232 T HA -0.207 4.144 4.350 0.001 0.000 0.269 232 T C 1.855 176.555 174.700 0.000 0.000 1.042 232 T CA 1.506 63.640 62.100 0.057 0.000 1.140 232 T CB -0.530 68.321 68.868 -0.028 0.000 0.864 232 T HN 0.488 nan 8.240 nan 0.000 0.455 233 A N 0.197 122.963 122.820 -0.091 0.000 2.125 233 A HA 0.263 4.584 4.320 0.001 0.000 0.219 233 A C 1.395 178.632 177.584 -0.578 0.000 1.156 233 A CA 0.672 52.470 52.037 -0.398 0.000 0.671 233 A CB -0.734 17.881 19.000 -0.642 0.000 0.794 233 A HN 0.602 nan 8.150 nan 0.000 0.459 234 F N -1.638 118.403 119.950 0.152 0.000 2.772 234 F HA 0.329 4.857 4.527 0.001 0.000 0.316 234 F C 1.256 177.233 175.800 0.296 0.000 1.114 234 F CA -0.543 57.606 58.000 0.247 0.000 1.191 234 F CB -0.035 39.090 39.000 0.208 0.000 1.065 234 F HN 0.016 nan 8.300 nan 0.000 0.534 235 L N -0.013 121.393 121.223 0.304 0.000 2.042 235 L HA -0.227 4.114 4.340 0.001 0.000 0.210 235 L C 2.272 179.274 176.870 0.219 0.000 1.076 235 L CA 1.612 56.597 54.840 0.241 0.000 0.749 235 L CB -0.423 41.728 42.059 0.154 0.000 0.893 235 L HN 0.114 nan 8.230 nan 0.000 0.432 236 K N -1.133 119.392 120.400 0.209 0.000 2.097 236 K HA -0.232 4.089 4.320 0.001 0.000 0.205 236 K C 1.918 178.654 176.600 0.226 0.000 1.050 236 K CA 1.710 58.102 56.287 0.176 0.000 0.938 236 K CB -0.283 32.306 32.500 0.148 0.000 0.718 236 K HN 0.307 nan 8.250 nan 0.000 0.442 237 W N 1.689 123.100 121.300 0.184 0.000 2.381 237 W HA -0.100 4.560 4.660 0.001 0.000 0.301 237 W C 1.543 178.144 176.519 0.136 0.000 1.205 237 W CA 1.174 58.641 57.345 0.202 0.000 1.285 237 W CB -0.092 29.611 29.460 0.406 0.000 1.133 237 W HN -0.094 nan 8.180 nan 0.000 0.521 238 I N 0.525 121.322 120.570 0.378 0.000 2.179 238 I HA -0.325 3.845 4.170 0.001 0.000 0.242 238 I C 2.179 178.245 176.117 -0.084 0.000 1.088 238 I CA 1.787 63.177 61.300 0.151 0.000 1.357 238 I CB -0.640 37.528 38.000 0.279 0.000 1.051 238 I HN -0.099 nan 8.210 nan 0.000 0.409 239 D N 0.461 120.854 120.400 -0.012 0.000 2.123 239 D HA -0.219 4.421 4.640 0.001 0.000 0.196 239 D C 2.246 178.459 176.300 -0.146 0.000 0.992 239 D CA 1.281 55.241 54.000 -0.067 0.000 0.833 239 D CB -0.259 40.537 40.800 -0.006 0.000 0.954 239 D HN 0.249 nan 8.370 nan 0.000 0.455 240 R N 0.418 120.819 120.500 -0.165 0.000 2.092 240 R HA -0.041 4.299 4.340 0.001 0.000 0.231 240 R C 2.356 178.462 176.300 -0.322 0.000 1.119 240 R CA 1.075 57.049 56.100 -0.210 0.000 0.970 240 R CB 0.080 30.269 30.300 -0.185 0.000 0.864 240 R HN -0.020 nan 8.270 nan 0.000 0.440 241 S N 0.358 115.754 115.700 -0.508 0.000 2.382 241 S HA -0.115 4.356 4.470 0.001 0.000 0.228 241 S C 1.722 176.076 174.600 -0.410 0.000 1.027 241 S CA 1.244 59.118 58.200 -0.543 0.000 0.991 241 S CB -0.027 62.660 63.200 -0.855 0.000 0.823 241 S HN 0.330 nan 8.310 nan 0.000 0.469 242 M N 0.346 119.640 119.600 -0.510 0.000 2.558 242 M HA 0.099 4.580 4.480 0.001 0.000 0.255 242 M C 1.321 177.361 176.300 -0.433 0.000 1.113 242 M CA 0.828 55.598 55.300 -0.883 0.000 1.097 242 M CB -0.016 32.080 32.600 -0.840 0.000 1.426 242 M HN 0.064 nan 8.290 nan 0.000 0.488 243 K N -0.061 120.198 120.400 -0.236 0.000 2.374 243 K HA 0.152 4.472 4.320 0.001 0.000 0.196 243 K C -0.626 175.929 176.600 -0.075 0.000 1.023 243 K CA 0.235 56.455 56.287 -0.111 0.000 1.103 243 K CB 0.522 32.965 32.500 -0.094 0.000 0.848 243 K HN 0.074 nan 8.250 nan 0.000 0.528 244 T N -0.079 114.425 114.554 -0.083 0.000 0.907 244 T HA 0.012 4.363 4.350 0.001 0.000 0.740 244 T C -0.742 173.903 174.700 -0.092 0.000 0.983 244 T CA 0.296 62.364 62.100 -0.052 0.000 3.906 244 T CB -0.511 68.337 68.868 -0.032 0.000 2.218 244 T HN 0.625 nan 8.240 nan 0.000 0.403 245 R N 0.000 120.436 120.500 -0.107 0.000 2.786 245 R HA 0.000 4.341 4.340 0.001 0.000 0.208 245 R CA 0.000 nan 56.100 nan 0.000 0.921 245 R CB 0.000 nan 30.300 nan 0.000 0.687 245 R HN 0.000 nan 8.270 nan 0.000 0.535