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 3dtx_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSHSMRYFHT SVSRPGRGEP RFITVGYVDD TLFVRFDSDA ASPREEPRAP DATA SEQUENCE WIEQEGPEYW DRETQICKAK AQTDREDLRT LLRYYNQSEA GSHTLQNMYG DATA SEQUENCE cDVGPDGRLL RGYHQDAYDG KDYIALNEDL SSWTAADTAA QITQRKWEAA DATA SEQUENCE RVAEQLRAYL EGEcVEWLRR YLENGKETLQ RADPPKTHVT HHPISDHEAT DATA SEQUENCE LRcWALGFYP AEITLTWQRD GEDQTQDTEL VETRPAGDRT FQKWAAVVVP DATA SEQUENCE SGEEQRYTcH VQHEGLPKPL TLRWEP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 4.129 3.960 0.282 0.000 0.244 1 G C 0.000 174.765 174.900 -0.225 0.000 0.946 1 G CA 0.000 45.035 45.100 -0.109 0.000 0.502 2 S N 0.489 115.999 115.700 -0.318 0.000 2.525 2 S HA 0.728 5.367 4.470 0.282 0.000 0.278 2 S C -0.649 173.655 174.600 -0.493 0.000 1.234 2 S CA -0.508 57.535 58.200 -0.261 0.000 1.058 2 S CB 0.684 63.810 63.200 -0.123 0.000 0.983 2 S HN 0.511 nan 8.310 nan 0.000 0.495 3 H N 0.421 119.504 119.070 0.022 0.000 2.949 3 H HA 0.677 5.401 4.556 0.280 0.000 0.356 3 H C -0.493 174.866 175.328 0.052 0.000 1.212 3 H CA -0.704 55.364 56.048 0.033 0.000 1.136 3 H CB 1.993 31.766 29.762 0.019 0.000 1.869 3 H HN 0.692 nan 8.280 nan 0.000 0.556 4 S N 0.759 116.581 115.700 0.203 0.000 2.564 4 S HA 0.619 5.258 4.470 0.282 0.000 0.274 4 S C -0.763 173.934 174.600 0.161 0.000 1.124 4 S CA -0.931 57.361 58.200 0.155 0.000 0.869 4 S CB 2.670 65.930 63.200 0.101 0.000 1.105 4 S HN 0.597 nan 8.310 nan 0.000 0.472 5 M N 2.379 122.069 119.600 0.150 0.000 2.395 5 M HA 0.650 5.299 4.480 0.282 0.000 0.307 5 M C -1.514 174.813 176.300 0.047 0.000 1.091 5 M CA -0.391 54.995 55.300 0.143 0.000 0.919 5 M CB 1.548 34.270 32.600 0.203 0.000 1.662 5 M HN 0.783 nan 8.290 nan 0.000 0.440 6 R N 3.304 123.753 120.500 -0.085 0.000 2.725 6 R HA 0.480 4.989 4.340 0.282 0.000 0.277 6 R C -2.120 173.811 176.300 -0.615 0.000 0.987 6 R CA -0.600 55.285 56.100 -0.359 0.000 0.901 6 R CB 1.938 31.922 30.300 -0.526 0.000 1.207 6 R HN 0.704 nan 8.270 nan 0.000 0.463 7 Y N 1.366 121.312 120.300 -0.591 0.000 2.350 7 Y HA 0.487 5.199 4.550 0.269 0.000 0.338 7 Y C -0.357 175.053 175.900 -0.816 0.000 0.961 7 Y CA -0.604 57.123 58.100 -0.622 0.000 1.100 7 Y CB 1.524 39.546 38.460 -0.730 0.000 1.179 7 Y HN 0.367 nan 8.280 nan 0.000 0.454 8 F N 2.357 122.139 119.950 -0.279 0.000 2.469 8 F HA 0.570 5.249 4.527 0.254 0.000 0.332 8 F C -0.438 175.118 175.800 -0.407 0.000 1.103 8 F CA -0.850 57.036 58.000 -0.191 0.000 0.979 8 F CB 1.339 40.314 39.000 -0.040 0.000 1.137 8 F HN 0.473 nan 8.300 nan 0.000 0.463 9 H N -0.451 118.741 119.070 0.203 0.000 2.771 9 H HA 0.641 5.348 4.556 0.251 0.000 0.361 9 H C -1.050 174.344 175.328 0.111 0.000 1.108 9 H CA -1.106 55.003 56.048 0.101 0.000 1.201 9 H CB 1.906 31.826 29.762 0.263 0.000 1.681 9 H HN 0.438 nan 8.280 nan 0.000 0.534 10 T N 1.994 116.608 114.554 0.100 0.000 2.937 10 T HA 0.470 4.989 4.350 0.282 0.000 0.297 10 T C -0.468 174.334 174.700 0.171 0.000 0.991 10 T CA -0.791 61.388 62.100 0.131 0.000 0.990 10 T CB 1.168 70.073 68.868 0.061 0.000 0.991 10 T HN 0.516 nan 8.240 nan 0.000 0.440 11 S N 2.082 117.941 115.700 0.265 0.000 2.454 11 S HA 0.712 5.351 4.470 0.282 0.000 0.306 11 S C -0.448 174.261 174.600 0.182 0.000 1.100 11 S CA -0.681 57.691 58.200 0.287 0.000 1.087 11 S CB 1.219 64.608 63.200 0.315 0.000 1.019 11 S HN 0.534 nan 8.310 nan 0.000 0.480 12 V N 3.358 123.362 119.914 0.150 0.000 2.482 12 V HA 0.420 4.709 4.120 0.282 0.000 0.295 12 V C 0.195 176.349 176.094 0.099 0.000 1.026 12 V CA -0.932 61.430 62.300 0.104 0.000 0.856 12 V CB 1.568 33.429 31.823 0.064 0.000 1.001 12 V HN 0.961 nan 8.190 nan 0.000 0.424 13 S N 4.840 120.604 115.700 0.106 0.000 2.585 13 S HA 0.602 5.241 4.470 0.282 0.000 0.273 13 S C 0.124 174.762 174.600 0.064 0.000 1.339 13 S CA -0.676 57.582 58.200 0.096 0.000 1.028 13 S CB 0.663 63.942 63.200 0.131 0.000 0.906 13 S HN 0.932 nan 8.310 nan 0.000 0.528 14 R N -0.115 120.417 120.500 0.054 0.000 2.818 14 R HA 0.372 4.881 4.340 0.282 0.000 0.258 14 R C -3.425 172.895 176.300 0.034 0.000 1.797 14 R CA -1.656 54.465 56.100 0.035 0.000 1.532 14 R CB -0.012 30.306 30.300 0.029 0.000 1.413 14 R HN 0.333 nan 8.270 nan 0.000 0.622 15 P HA -0.005 nan 4.420 nan 0.000 0.260 15 P C 0.924 178.239 177.300 0.024 0.000 1.172 15 P CA 1.791 64.912 63.100 0.035 0.000 0.760 15 P CB 0.814 32.539 31.700 0.042 0.000 0.773 16 G N 3.305 112.119 108.800 0.022 0.000 2.179 16 G HA2 -0.306 3.823 3.960 0.282 0.000 0.260 16 G HA3 -0.306 3.823 3.960 0.282 0.000 0.260 16 G C 0.563 175.471 174.900 0.015 0.000 0.977 16 G CA -0.220 44.890 45.100 0.016 0.000 0.641 16 G HN 0.588 nan 8.290 nan 0.000 0.533 17 R N -0.026 120.485 120.500 0.017 0.000 2.727 17 R HA 0.494 5.003 4.340 0.282 0.000 0.410 17 R C 1.129 177.441 176.300 0.021 0.000 1.101 17 R CA 0.292 56.401 56.100 0.016 0.000 1.045 17 R CB 0.566 30.875 30.300 0.014 0.000 1.380 17 R HN 1.443 nan 8.270 nan 0.000 0.587 18 G N 1.230 110.042 108.800 0.022 0.000 2.632 18 G HA2 -0.237 3.892 3.960 0.282 0.000 0.224 18 G HA3 -0.237 3.892 3.960 0.282 0.000 0.224 18 G C -0.558 174.361 174.900 0.032 0.000 1.341 18 G CA -0.759 44.356 45.100 0.024 0.000 0.880 18 G HN 0.185 nan 8.290 nan 0.000 0.566 19 E N 1.199 121.421 120.200 0.035 0.000 2.392 19 E HA 0.447 4.966 4.350 0.282 0.000 0.256 19 E C -1.890 174.747 176.600 0.062 0.000 1.145 19 E CA -1.404 55.022 56.400 0.043 0.000 0.929 19 E CB -0.063 29.660 29.700 0.039 0.000 0.998 19 E HN 0.321 nan 8.360 nan 0.000 0.442 20 P HA 0.068 nan 4.420 nan 0.000 0.269 20 P C -0.275 177.105 177.300 0.134 0.000 1.209 20 P CA -0.139 63.022 63.100 0.101 0.000 0.776 20 P CB 0.427 32.194 31.700 0.113 0.000 0.876 21 R N 2.677 123.254 120.500 0.128 0.000 2.449 21 R HA 0.280 4.789 4.340 0.282 0.000 0.296 21 R C -1.219 175.225 176.300 0.239 0.000 1.047 21 R CA 0.241 56.428 56.100 0.145 0.000 1.018 21 R CB -0.794 29.557 30.300 0.085 0.000 0.962 21 R HN 0.364 nan 8.270 nan 0.000 0.428 22 F N 6.290 126.309 119.950 0.115 0.000 2.467 22 F HA 0.559 5.179 4.527 0.153 0.000 0.336 22 F C -1.151 174.765 175.800 0.193 0.000 1.123 22 F CA -1.058 57.038 58.000 0.161 0.000 0.964 22 F CB 0.935 40.050 39.000 0.190 0.000 1.136 22 F HN 0.420 nan 8.300 nan 0.000 0.447 23 I N 5.333 125.621 120.570 -0.470 0.000 2.478 23 I HA 0.333 4.672 4.170 0.282 0.000 0.287 23 I C -0.589 175.196 176.117 -0.554 0.000 1.042 23 I CA -0.542 60.532 61.300 -0.377 0.000 1.067 23 I CB 2.296 40.209 38.000 -0.146 0.000 1.233 23 I HN 0.575 nan 8.210 nan 0.000 0.431 24 T N 6.228 120.520 114.554 -0.437 0.000 2.876 24 T HA 0.781 5.300 4.350 0.282 0.000 0.289 24 T C -0.952 173.691 174.700 -0.095 0.000 1.014 24 T CA -0.506 61.424 62.100 -0.284 0.000 0.986 24 T CB 1.370 70.092 68.868 -0.243 0.000 1.021 24 T HN 0.423 nan 8.240 nan 0.000 0.458 25 V N 1.628 121.516 119.914 -0.042 0.000 2.823 25 V HA 1.037 5.326 4.120 0.282 0.000 0.312 25 V C 0.158 176.265 176.094 0.022 0.000 1.072 25 V CA -0.805 61.482 62.300 -0.022 0.000 0.937 25 V CB 1.655 33.471 31.823 -0.012 0.000 1.013 25 V HN 1.088 nan 8.190 nan 0.000 0.430 26 G N 1.524 110.203 108.800 -0.201 0.000 2.416 26 G HA2 0.696 4.825 3.960 0.282 0.000 0.329 26 G HA3 0.696 4.825 3.960 0.282 0.000 0.329 26 G C -1.911 172.866 174.900 -0.206 0.000 1.173 26 G CA -0.634 44.236 45.100 -0.383 0.000 0.929 26 G HN 0.696 nan 8.290 nan 0.000 0.475 27 Y N 0.306 120.729 120.300 0.206 0.000 2.462 27 Y HA 0.526 5.240 4.550 0.272 0.000 0.346 27 Y C -0.161 175.996 175.900 0.427 0.000 0.976 27 Y CA -0.739 57.619 58.100 0.431 0.000 1.044 27 Y CB 3.001 41.675 38.460 0.358 0.000 1.230 27 Y HN 0.370 nan 8.280 nan 0.000 0.455 28 V N 4.345 124.588 119.914 0.549 0.000 2.409 28 V HA 0.268 4.557 4.120 0.282 0.000 0.291 28 V C -0.266 176.050 176.094 0.370 0.000 1.020 28 V CA -0.842 61.641 62.300 0.306 0.000 0.848 28 V CB 0.965 32.827 31.823 0.065 0.000 0.990 28 V HN 0.991 nan 8.190 nan 0.000 0.430 29 D N 3.405 123.985 120.400 0.299 0.000 3.574 29 D HA -0.254 4.555 4.640 0.282 0.000 0.153 29 D C 0.507 177.006 176.300 0.331 0.000 0.965 29 D CA 1.786 55.943 54.000 0.262 0.000 1.047 29 D CB -0.252 40.717 40.800 0.281 0.000 0.492 29 D HN 0.683 nan 8.370 nan 0.000 0.492 30 D N 0.558 121.179 120.400 0.367 0.000 2.388 30 D HA 0.151 4.960 4.640 0.282 0.000 0.221 30 D C -0.344 176.409 176.300 0.755 0.000 1.133 30 D CA 0.399 54.659 54.000 0.434 0.000 0.831 30 D CB 0.185 41.087 40.800 0.170 0.000 0.962 30 D HN 0.055 nan 8.370 nan 0.000 0.502 31 T N 1.293 116.287 114.554 0.733 0.000 2.772 31 T HA 0.294 4.813 4.350 0.282 0.000 0.288 31 T C -0.010 174.919 174.700 0.383 0.000 0.994 31 T CA -0.620 61.818 62.100 0.564 0.000 0.951 31 T CB 1.705 70.881 68.868 0.513 0.000 0.933 31 T HN -0.019 nan 8.240 nan 0.000 0.447 32 L N 5.281 126.504 121.223 0.002 0.000 2.410 32 L HA 0.391 4.900 4.340 0.282 0.000 0.273 32 L C 0.338 177.160 176.870 -0.079 0.000 1.144 32 L CA 0.306 54.876 54.840 -0.450 0.000 0.863 32 L CB -0.114 41.643 42.059 -0.503 0.000 1.140 32 L HN 0.741 nan 8.230 nan 0.000 0.463 33 F N 5.074 124.872 119.950 -0.254 0.000 2.778 33 F HA 0.502 5.201 4.527 0.286 0.000 0.314 33 F C -0.247 175.444 175.800 -0.181 0.000 1.073 33 F CA 0.073 57.895 58.000 -0.297 0.000 1.218 33 F CB -0.257 38.489 39.000 -0.423 0.000 1.037 33 F HN 0.234 nan 8.300 nan 0.000 0.594 34 V N 0.673 120.175 119.914 -0.687 0.000 3.114 34 V HA 0.928 5.217 4.120 0.282 0.000 0.308 34 V C -1.171 174.791 176.094 -0.221 0.000 1.168 34 V CA -1.109 60.988 62.300 -0.338 0.000 1.015 34 V CB 1.972 33.645 31.823 -0.249 0.000 1.050 34 V HN 0.602 nan 8.190 nan 0.000 0.433 35 R N 1.855 122.318 120.500 -0.061 0.000 2.643 35 R HA 0.834 5.343 4.340 0.282 0.000 0.269 35 R C -1.959 174.409 176.300 0.114 0.000 1.037 35 R CA -0.571 55.519 56.100 -0.017 0.000 0.894 35 R CB 1.507 31.763 30.300 -0.075 0.000 1.238 35 R HN 1.025 nan 8.270 nan 0.000 0.459 36 F N 1.555 121.477 119.950 -0.046 0.000 2.561 36 F HA 0.553 5.249 4.527 0.281 0.000 0.313 36 F C -1.592 174.186 175.800 -0.037 0.000 1.126 36 F CA -0.687 57.315 58.000 0.003 0.000 0.918 36 F CB 2.315 41.369 39.000 0.090 0.000 1.199 36 F HN 0.731 nan 8.300 nan 0.000 0.444 37 D N 2.670 122.849 120.400 -0.368 0.000 2.696 37 D HA 0.200 5.009 4.640 0.282 0.000 0.251 37 D C 0.456 176.545 176.300 -0.352 0.000 1.188 37 D CA -0.096 53.769 54.000 -0.224 0.000 0.876 37 D CB 2.235 42.940 40.800 -0.159 0.000 1.334 37 D HN 0.536 nan 8.370 nan 0.000 0.540 38 S N 2.365 118.047 115.700 -0.029 0.000 2.474 38 S HA -0.111 4.528 4.470 0.282 0.000 0.235 38 S C 0.804 175.395 174.600 -0.015 0.000 0.997 38 S CA 0.670 58.907 58.200 0.062 0.000 0.949 38 S CB 0.134 63.525 63.200 0.318 0.000 0.766 38 S HN 0.379 nan 8.310 nan 0.000 0.517 39 D N 1.939 122.318 120.400 -0.036 0.000 2.339 39 D HA 0.439 5.248 4.640 0.282 0.000 0.217 39 D C 0.805 177.064 176.300 -0.069 0.000 1.050 39 D CA 0.339 54.319 54.000 -0.034 0.000 0.856 39 D CB 0.156 40.947 40.800 -0.014 0.000 0.922 39 D HN 0.580 nan 8.370 nan 0.000 0.518 40 A N 0.533 123.280 122.820 -0.122 0.000 2.448 40 A HA 0.436 4.926 4.320 0.282 0.000 0.239 40 A C 1.663 179.186 177.584 -0.103 0.000 1.080 40 A CA 0.399 52.359 52.037 -0.129 0.000 0.779 40 A CB 0.488 19.372 19.000 -0.193 0.000 1.026 40 A HN 0.155 nan 8.150 nan 0.000 0.499 41 A N 0.965 123.737 122.820 -0.080 0.000 1.845 41 A HA 0.108 4.597 4.320 0.282 0.000 0.215 41 A C 1.567 179.122 177.584 -0.049 0.000 1.195 41 A CA 2.066 54.070 52.037 -0.054 0.000 0.616 41 A CB -0.472 18.501 19.000 -0.045 0.000 0.832 41 A HN 1.255 nan 8.150 nan 0.000 0.443 42 S N 0.846 116.512 115.700 -0.058 0.000 2.406 42 S HA 0.520 5.159 4.470 0.282 0.000 0.224 42 S C -2.948 171.610 174.600 -0.070 0.000 1.426 42 S CA -1.615 56.560 58.200 -0.041 0.000 1.179 42 S CB 0.245 63.433 63.200 -0.021 0.000 1.042 42 S HN 0.159 nan 8.310 nan 0.000 0.479 43 P HA 0.311 nan 4.420 nan 0.000 0.267 43 P C -0.486 176.755 177.300 -0.098 0.000 1.209 43 P CA -0.170 62.754 63.100 -0.294 0.000 0.763 43 P CB 0.419 31.802 31.700 -0.528 0.000 0.816 44 R N 1.749 122.189 120.500 -0.100 0.000 2.837 44 R HA 0.346 4.855 4.340 0.282 0.000 0.271 44 R C -0.250 176.192 176.300 0.237 0.000 0.993 44 R CA -0.983 55.211 56.100 0.157 0.000 0.931 44 R CB 1.601 31.939 30.300 0.063 0.000 1.206 44 R HN 0.505 nan 8.270 nan 0.000 0.474 45 E N 1.799 122.280 120.200 0.468 0.000 2.344 45 E HA 0.052 4.571 4.350 0.282 0.000 0.270 45 E C -0.817 175.893 176.600 0.183 0.000 1.021 45 E CA 0.220 56.872 56.400 0.420 0.000 0.887 45 E CB 0.720 30.708 29.700 0.479 0.000 0.997 45 E HN 0.310 nan 8.360 nan 0.000 0.429 46 E N 5.099 125.313 120.200 0.023 0.000 2.256 46 E HA 0.360 4.880 4.350 0.282 0.000 0.267 46 E C -2.360 174.115 176.600 -0.208 0.000 0.892 46 E CA -2.293 53.957 56.400 -0.250 0.000 0.775 46 E CB 1.860 31.443 29.700 -0.195 0.000 1.207 46 E HN 0.425 nan 8.360 nan 0.000 0.420 47 P HA 0.149 nan 4.420 nan 0.000 0.274 47 P C -0.196 177.007 177.300 -0.162 0.000 1.231 47 P CA -0.336 62.680 63.100 -0.140 0.000 0.790 47 P CB 1.003 32.588 31.700 -0.191 0.000 0.951 48 R N 0.103 120.505 120.500 -0.162 0.000 2.549 48 R HA 0.509 5.018 4.340 0.282 0.000 0.399 48 R C -0.209 175.972 176.300 -0.199 0.000 0.964 48 R CA -0.209 55.789 56.100 -0.169 0.000 1.173 48 R CB 0.794 30.997 30.300 -0.162 0.000 1.535 48 R HN 0.594 nan 8.270 nan 0.000 0.551 49 A N 1.082 123.713 122.820 -0.314 0.000 2.515 49 A HA 0.597 5.087 4.320 0.282 0.000 0.298 49 A C -2.187 175.095 177.584 -0.503 0.000 1.059 49 A CA -1.104 50.650 52.037 -0.471 0.000 0.698 49 A CB 1.903 20.381 19.000 -0.870 0.000 1.289 49 A HN -0.180 nan 8.150 nan 0.000 0.404 50 P HA -0.113 nan 4.420 nan 0.000 0.218 50 P C 1.225 178.474 177.300 -0.085 0.000 1.149 50 P CA 1.304 64.320 63.100 -0.139 0.000 0.817 50 P CB -0.131 31.562 31.700 -0.011 0.000 0.785 51 W N -0.787 120.531 121.300 0.030 0.000 2.699 51 W HA 0.106 4.934 4.660 0.279 0.000 0.249 51 W C 1.234 177.773 176.519 0.034 0.000 1.280 51 W CA -0.254 57.105 57.345 0.024 0.000 1.345 51 W CB -1.209 28.251 29.460 -0.001 0.000 1.128 51 W HN -0.120 nan 8.180 nan 0.000 0.642 52 I N 1.511 121.981 120.570 -0.167 0.000 3.462 52 I HA -0.024 4.315 4.170 0.282 0.000 0.290 52 I C 2.212 178.428 176.117 0.165 0.000 1.236 52 I CA 0.879 62.155 61.300 -0.040 0.000 1.418 52 I CB -0.210 37.688 38.000 -0.170 0.000 1.102 52 I HN -0.167 nan 8.210 nan 0.000 0.441 53 E N 0.484 120.765 120.200 0.135 0.000 2.219 53 E HA -0.306 4.214 4.350 0.282 0.000 0.198 53 E C 1.752 178.485 176.600 0.222 0.000 0.998 53 E CA 1.355 57.870 56.400 0.191 0.000 0.818 53 E CB -0.230 29.493 29.700 0.038 0.000 0.741 53 E HN 0.704 nan 8.360 nan 0.000 0.477 54 Q N 0.965 120.861 119.800 0.160 0.000 2.436 54 Q HA -0.026 4.483 4.340 0.282 0.000 0.209 54 Q C 0.161 176.241 176.000 0.133 0.000 0.965 54 Q CA 0.498 56.383 55.803 0.137 0.000 0.910 54 Q CB 0.037 28.844 28.738 0.116 0.000 0.980 54 Q HN 0.074 nan 8.270 nan 0.000 0.491 55 E N 1.833 122.092 120.200 0.098 0.000 2.383 55 E HA 0.195 4.714 4.350 0.282 0.000 0.264 55 E C 0.310 176.995 176.600 0.141 0.000 1.050 55 E CA 0.382 56.744 56.400 -0.064 0.000 0.896 55 E CB 0.697 29.925 29.700 -0.787 0.000 0.982 55 E HN 0.349 nan 8.360 nan 0.000 0.424 56 G N 2.279 111.165 108.800 0.144 0.000 2.651 56 G HA2 0.130 4.259 3.960 0.282 0.000 0.260 56 G HA3 0.130 4.259 3.960 0.282 0.000 0.260 56 G C -1.601 173.487 174.900 0.313 0.000 1.216 56 G CA -0.936 44.292 45.100 0.214 0.000 0.913 56 G HN 0.297 nan 8.290 nan 0.000 0.535 57 P HA -0.106 nan 4.420 nan 0.000 0.219 57 P C 1.742 179.204 177.300 0.270 0.000 1.146 57 P CA 1.289 64.581 63.100 0.320 0.000 0.808 57 P CB 0.214 32.035 31.700 0.201 0.000 0.779 58 E N -0.640 119.679 120.200 0.199 0.000 2.208 58 E HA -0.220 4.299 4.350 0.282 0.000 0.193 58 E C 1.904 178.573 176.600 0.114 0.000 0.988 58 E CA 1.030 57.516 56.400 0.143 0.000 0.828 58 E CB -1.266 28.505 29.700 0.118 0.000 0.763 58 E HN 0.310 nan 8.360 nan 0.000 0.478 59 Y N 0.411 120.686 120.300 -0.043 0.000 2.114 59 Y HA -0.187 4.534 4.550 0.285 0.000 0.284 59 Y C 1.935 177.681 175.900 -0.256 0.000 1.143 59 Y CA 2.292 60.254 58.100 -0.230 0.000 1.135 59 Y CB -0.550 37.668 38.460 -0.403 0.000 0.980 59 Y HN -0.027 nan 8.280 nan 0.000 0.499 60 W N 0.793 122.271 121.300 0.296 0.000 2.402 60 W HA -0.147 4.679 4.660 0.276 0.000 0.286 60 W C 2.081 178.641 176.519 0.068 0.000 1.221 60 W CA 0.830 58.282 57.345 0.180 0.000 1.257 60 W CB -0.354 29.219 29.460 0.188 0.000 1.120 60 W HN 0.087 nan 8.180 nan 0.000 0.551 61 D N -0.050 120.494 120.400 0.239 0.000 2.084 61 D HA -0.190 4.619 4.640 0.282 0.000 0.194 61 D C 2.051 178.375 176.300 0.040 0.000 0.990 61 D CA 1.466 55.544 54.000 0.132 0.000 0.826 61 D CB -0.589 40.274 40.800 0.104 0.000 0.971 61 D HN 0.093 nan 8.370 nan 0.000 0.453 62 R N 0.700 121.179 120.500 -0.034 0.000 2.066 62 R HA -0.120 4.389 4.340 0.282 0.000 0.232 62 R C 1.963 178.158 176.300 -0.175 0.000 1.131 62 R CA 1.136 57.167 56.100 -0.115 0.000 0.955 62 R CB 0.072 30.276 30.300 -0.161 0.000 0.851 62 R HN 0.055 nan 8.270 nan 0.000 0.432 63 E N -0.015 120.032 120.200 -0.254 0.000 2.058 63 E HA -0.172 4.347 4.350 0.282 0.000 0.194 63 E C 1.963 178.504 176.600 -0.099 0.000 0.997 63 E CA 1.981 58.230 56.400 -0.252 0.000 0.801 63 E CB -0.384 29.124 29.700 -0.321 0.000 0.746 63 E HN 0.416 nan 8.360 nan 0.000 0.450 64 T N 1.296 115.869 114.554 0.032 0.000 2.684 64 T HA -0.207 4.312 4.350 0.282 0.000 0.267 64 T C 1.975 176.640 174.700 -0.057 0.000 1.036 64 T CA 1.646 63.794 62.100 0.081 0.000 1.148 64 T CB -0.189 68.808 68.868 0.215 0.000 0.863 64 T HN 0.222 nan 8.240 nan 0.000 0.436 65 Q N 0.137 119.905 119.800 -0.054 0.000 2.079 65 Q HA -0.029 4.480 4.340 0.282 0.000 0.200 65 Q C 2.324 178.233 176.000 -0.152 0.000 0.974 65 Q CA 1.132 56.885 55.803 -0.083 0.000 0.840 65 Q CB -0.264 28.439 28.738 -0.058 0.000 0.898 65 Q HN 0.530 nan 8.270 nan 0.000 0.430 66 I N -0.053 120.412 120.570 -0.174 0.000 2.194 66 I HA -0.388 3.951 4.170 0.282 0.000 0.246 66 I C 2.341 178.313 176.117 -0.242 0.000 1.093 66 I CA 0.857 62.037 61.300 -0.201 0.000 1.355 66 I CB -0.346 37.527 38.000 -0.211 0.000 1.046 66 I HN 0.409 nan 8.210 nan 0.000 0.413 67 C N 0.686 119.790 119.300 -0.328 0.000 2.446 67 C HA -0.117 4.512 4.460 0.282 0.000 0.277 67 C C 2.766 177.375 174.990 -0.635 0.000 1.275 67 C CA 0.717 59.429 59.018 -0.510 0.000 1.727 67 C CB -0.833 26.273 27.740 -1.057 0.000 2.010 67 C HN 0.426 nan 8.230 nan 0.000 0.486 68 K N 1.154 121.257 120.400 -0.496 0.000 2.057 68 K HA -0.086 4.403 4.320 0.282 0.000 0.207 68 K C 2.255 178.695 176.600 -0.266 0.000 1.049 68 K CA 1.529 57.653 56.287 -0.271 0.000 0.931 68 K CB -0.308 32.140 32.500 -0.087 0.000 0.714 68 K HN 0.465 nan 8.250 nan 0.000 0.440 69 A N 1.869 124.544 122.820 -0.242 0.000 1.877 69 A HA -0.246 4.243 4.320 0.282 0.000 0.216 69 A C 2.072 179.493 177.584 -0.272 0.000 1.186 69 A CA 1.992 53.902 52.037 -0.211 0.000 0.620 69 A CB -0.406 18.490 19.000 -0.175 0.000 0.822 69 A HN 0.174 nan 8.150 nan 0.000 0.443 70 K N 0.215 120.407 120.400 -0.347 0.000 2.026 70 K HA -0.020 4.470 4.320 0.282 0.000 0.208 70 K C 2.001 178.217 176.600 -0.640 0.000 1.048 70 K CA 1.800 57.847 56.287 -0.399 0.000 0.929 70 K CB -0.627 31.706 32.500 -0.278 0.000 0.713 70 K HN 0.309 nan 8.250 nan 0.000 0.439 71 A N 0.664 122.838 122.820 -1.077 0.000 1.892 71 A HA -0.286 4.203 4.320 0.282 0.000 0.218 71 A C 2.174 179.528 177.584 -0.384 0.000 1.188 71 A CA 2.100 53.537 52.037 -1.001 0.000 0.631 71 A CB -0.768 17.793 19.000 -0.732 0.000 0.822 71 A HN 0.582 nan 8.150 nan 0.000 0.447 72 Q N -1.151 118.483 119.800 -0.278 0.000 2.050 72 Q HA -0.121 4.388 4.340 0.282 0.000 0.202 72 Q C 2.282 178.202 176.000 -0.134 0.000 0.980 72 Q CA 1.994 57.704 55.803 -0.155 0.000 0.840 72 Q CB -0.434 28.230 28.738 -0.124 0.000 0.898 72 Q HN 0.700 nan 8.270 nan 0.000 0.424 73 T N 1.166 115.626 114.554 -0.156 0.000 2.665 73 T HA -0.186 4.333 4.350 0.282 0.000 0.268 73 T C 1.134 175.781 174.700 -0.089 0.000 1.035 73 T CA 1.686 63.719 62.100 -0.112 0.000 1.151 73 T CB -0.404 68.396 68.868 -0.114 0.000 0.862 73 T HN 0.241 nan 8.240 nan 0.000 0.438 74 D N 0.593 120.928 120.400 -0.109 0.000 2.144 74 D HA -0.033 4.776 4.640 0.282 0.000 0.199 74 D C 2.397 178.680 176.300 -0.028 0.000 0.984 74 D CA 0.859 54.833 54.000 -0.043 0.000 0.834 74 D CB -0.203 40.598 40.800 0.001 0.000 0.955 74 D HN 0.318 nan 8.370 nan 0.000 0.465 75 R N 0.422 120.896 120.500 -0.044 0.000 2.083 75 R HA -0.121 4.388 4.340 0.282 0.000 0.237 75 R C 2.259 178.535 176.300 -0.039 0.000 1.137 75 R CA 1.342 57.428 56.100 -0.023 0.000 0.951 75 R CB -0.215 30.069 30.300 -0.028 0.000 0.851 75 R HN 0.276 nan 8.270 nan 0.000 0.434 76 E N 0.495 120.661 120.200 -0.056 0.000 2.051 76 E HA -0.199 4.320 4.350 0.282 0.000 0.192 76 E C 1.273 177.812 176.600 -0.103 0.000 0.991 76 E CA 1.484 57.843 56.400 -0.069 0.000 0.799 76 E CB 0.067 29.730 29.700 -0.062 0.000 0.748 76 E HN 0.220 nan 8.360 nan 0.000 0.449 77 D N 0.475 120.814 120.400 -0.102 0.000 2.158 77 D HA -0.178 4.631 4.640 0.282 0.000 0.197 77 D C 1.982 178.149 176.300 -0.222 0.000 0.995 77 D CA 0.788 54.692 54.000 -0.159 0.000 0.846 77 D CB -0.160 40.576 40.800 -0.106 0.000 0.941 77 D HN 0.245 nan 8.370 nan 0.000 0.456 78 L N 0.113 121.258 121.223 -0.129 0.000 2.093 78 L HA -0.083 4.426 4.340 0.282 0.000 0.208 78 L C 2.537 179.330 176.870 -0.129 0.000 1.085 78 L CA 0.890 55.672 54.840 -0.096 0.000 0.755 78 L CB -0.055 42.021 42.059 0.028 0.000 0.904 78 L HN -0.035 nan 8.230 nan 0.000 0.435 79 R N -0.847 119.583 120.500 -0.117 0.000 2.066 79 R HA -0.119 4.390 4.340 0.282 0.000 0.232 79 R C 2.238 178.422 176.300 -0.194 0.000 1.131 79 R CA 1.857 57.889 56.100 -0.113 0.000 0.955 79 R CB -0.788 29.465 30.300 -0.079 0.000 0.851 79 R HN 0.281 nan 8.270 nan 0.000 0.432 80 T N 2.045 116.435 114.554 -0.274 0.000 2.653 80 T HA -0.163 4.356 4.350 0.282 0.000 0.268 80 T C 1.888 176.173 174.700 -0.692 0.000 1.035 80 T CA 1.409 63.232 62.100 -0.462 0.000 1.154 80 T CB -0.255 68.298 68.868 -0.524 0.000 0.862 80 T HN 0.135 nan 8.240 nan 0.000 0.441 81 L N 0.307 121.144 121.223 -0.644 0.000 2.201 81 L HA -0.001 4.508 4.340 0.282 0.000 0.212 81 L C 2.428 179.143 176.870 -0.259 0.000 1.105 81 L CA 0.769 55.239 54.840 -0.617 0.000 0.775 81 L CB -0.626 40.835 42.059 -0.996 0.000 0.913 81 L HN 0.254 nan 8.230 nan 0.000 0.440 82 L N -0.624 120.474 121.223 -0.209 0.000 2.079 82 L HA -0.219 4.290 4.340 0.282 0.000 0.210 82 L C 2.880 179.733 176.870 -0.028 0.000 1.081 82 L CA 1.320 56.108 54.840 -0.086 0.000 0.752 82 L CB -0.526 41.490 42.059 -0.072 0.000 0.896 82 L HN 0.270 nan 8.230 nan 0.000 0.433 83 R N -0.946 119.510 120.500 -0.074 0.000 2.070 83 R HA -0.174 4.335 4.340 0.282 0.000 0.233 83 R C 2.328 178.677 176.300 0.081 0.000 1.137 83 R CA 1.417 57.516 56.100 -0.001 0.000 0.945 83 R CB -0.572 29.726 30.300 -0.005 0.000 0.845 83 R HN 0.246 nan 8.270 nan 0.000 0.430 84 Y N -0.416 119.772 120.300 -0.186 0.000 2.274 84 Y HA -0.178 4.543 4.550 0.285 0.000 0.290 84 Y C 1.494 177.123 175.900 -0.451 0.000 1.145 84 Y CA 0.655 58.542 58.100 -0.356 0.000 1.203 84 Y CB -0.508 37.639 38.460 -0.522 0.000 0.984 84 Y HN 0.118 nan 8.280 nan 0.000 0.533 85 Y N -0.209 120.165 120.300 0.123 0.000 2.507 85 Y HA 0.190 4.906 4.550 0.275 0.000 0.254 85 Y C 0.322 176.262 175.900 0.067 0.000 1.171 85 Y CA -0.775 57.386 58.100 0.101 0.000 1.238 85 Y CB -0.437 38.108 38.460 0.141 0.000 1.148 85 Y HN 0.055 nan 8.280 nan 0.000 0.525 86 N N 1.479 120.260 118.700 0.134 0.000 2.725 86 N HA -0.233 4.676 4.740 0.282 0.000 0.251 86 N C -0.637 174.933 175.510 0.100 0.000 1.031 86 N CA 0.755 53.860 53.050 0.091 0.000 0.720 86 N CB -1.229 37.303 38.487 0.074 0.000 0.930 86 N HN 0.557 nan 8.380 nan 0.000 0.543 87 Q N -0.189 119.668 119.800 0.097 0.000 2.226 87 Q HA 0.452 4.961 4.340 0.282 0.000 0.256 87 Q C 0.309 176.352 176.000 0.072 0.000 0.962 87 Q CA -0.506 55.351 55.803 0.090 0.000 0.887 87 Q CB 1.573 30.347 28.738 0.059 0.000 1.282 87 Q HN 0.271 nan 8.270 nan 0.000 0.449 88 S N 0.478 116.234 115.700 0.093 0.000 2.584 88 S HA -0.028 4.611 4.470 0.282 0.000 0.270 88 S C 0.563 175.218 174.600 0.092 0.000 1.346 88 S CA -0.044 58.205 58.200 0.082 0.000 1.018 88 S CB 0.545 63.795 63.200 0.083 0.000 0.899 88 S HN 0.639 nan 8.310 nan 0.000 0.542 89 E N 1.827 122.068 120.200 0.068 0.000 2.502 89 E HA 0.053 4.572 4.350 0.282 0.000 0.194 89 E C 1.671 178.319 176.600 0.079 0.000 1.062 89 E CA 0.428 56.869 56.400 0.069 0.000 0.867 89 E CB -0.079 29.646 29.700 0.043 0.000 0.888 89 E HN 0.698 nan 8.360 nan 0.000 0.510 90 A N 1.058 123.926 122.820 0.081 0.000 1.975 90 A HA 0.119 4.608 4.320 0.282 0.000 0.215 90 A C 1.382 178.999 177.584 0.056 0.000 1.170 90 A CA 0.863 52.936 52.037 0.059 0.000 0.656 90 A CB -0.011 19.016 19.000 0.045 0.000 0.821 90 A HN 0.224 nan 8.150 nan 0.000 0.449 91 G N -0.967 107.886 108.800 0.087 0.000 2.462 91 G HA2 0.434 4.563 3.960 0.282 0.000 0.319 91 G HA3 0.434 4.563 3.960 0.282 0.000 0.319 91 G C -0.272 174.601 174.900 -0.044 0.000 1.171 91 G CA 0.190 45.285 45.100 -0.009 0.000 0.920 91 G HN 0.216 nan 8.290 nan 0.000 0.499 92 S N -0.193 115.396 115.700 -0.186 0.000 2.513 92 S HA 0.456 5.095 4.470 0.282 0.000 0.276 92 S C -0.430 173.940 174.600 -0.383 0.000 1.254 92 S CA -0.658 57.451 58.200 -0.153 0.000 1.053 92 S CB 0.035 63.175 63.200 -0.101 0.000 0.958 92 S HN 0.540 nan 8.310 nan 0.000 0.491 93 H N 2.086 121.159 119.070 0.004 0.000 2.797 93 H HA 0.443 5.164 4.556 0.275 0.000 0.372 93 H C -0.668 174.656 175.328 -0.006 0.000 1.168 93 H CA -0.622 55.403 56.048 -0.039 0.000 1.163 93 H CB 2.040 31.834 29.762 0.053 0.000 1.778 93 H HN 0.515 nan 8.280 nan 0.000 0.551 94 T N 2.600 117.173 114.554 0.031 0.000 2.824 94 T HA 0.375 4.894 4.350 0.282 0.000 0.282 94 T C -0.051 174.731 174.700 0.138 0.000 0.993 94 T CA -0.672 61.464 62.100 0.060 0.000 0.967 94 T CB 1.270 70.136 68.868 -0.003 0.000 0.960 94 T HN 0.197 nan 8.240 nan 0.000 0.441 95 L N 3.170 124.512 121.223 0.197 0.000 2.333 95 L HA 0.513 5.022 4.340 0.282 0.000 0.280 95 L C -0.622 176.367 176.870 0.198 0.000 1.004 95 L CA -0.613 54.358 54.840 0.218 0.000 0.820 95 L CB 1.738 43.909 42.059 0.186 0.000 1.247 95 L HN 0.626 nan 8.230 nan 0.000 0.416 96 Q N 4.006 123.924 119.800 0.197 0.000 2.356 96 Q HA 0.416 4.925 4.340 0.282 0.000 0.270 96 Q C -1.122 175.021 176.000 0.239 0.000 1.058 96 Q CA -0.627 55.305 55.803 0.216 0.000 0.802 96 Q CB 2.989 31.838 28.738 0.186 0.000 1.303 96 Q HN 0.476 nan 8.270 nan 0.000 0.444 97 N N 2.743 121.615 118.700 0.288 0.000 2.225 97 N HA 0.587 5.496 4.740 0.282 0.000 0.298 97 N C -1.672 174.044 175.510 0.343 0.000 1.076 97 N CA -0.493 52.716 53.050 0.264 0.000 0.792 97 N CB 1.689 40.271 38.487 0.158 0.000 1.498 97 N HN 0.565 nan 8.380 nan 0.000 0.474 98 M N 1.935 121.652 119.600 0.195 0.000 2.464 98 M HA 0.594 5.243 4.480 0.282 0.000 0.308 98 M C -1.687 174.666 176.300 0.088 0.000 1.127 98 M CA -0.600 54.720 55.300 0.034 0.000 0.913 98 M CB 1.371 33.926 32.600 -0.074 0.000 1.689 98 M HN 0.387 nan 8.290 nan 0.000 0.445 99 Y N -0.481 119.844 120.300 0.041 0.000 2.609 99 Y HA 1.017 5.714 4.550 0.245 0.000 0.336 99 Y C -0.434 175.603 175.900 0.227 0.000 1.129 99 Y CA -0.554 57.649 58.100 0.172 0.000 1.040 99 Y CB 1.030 39.636 38.460 0.244 0.000 1.310 99 Y HN 1.378 nan 8.280 nan 0.000 0.460 100 G N -0.456 108.663 108.800 0.531 0.000 2.333 100 G HA2 0.478 4.607 3.960 0.282 0.000 0.288 100 G HA3 0.478 4.607 3.960 0.282 0.000 0.288 100 G C -1.654 173.523 174.900 0.461 0.000 1.286 100 G CA -0.397 44.965 45.100 0.436 0.000 0.865 100 G HN 1.700 nan 8.290 nan 0.000 0.506 101 c N -0.984 117.824 118.600 0.346 0.000 2.994 101 c HA 0.856 5.595 4.570 0.282 0.000 0.305 101 c C -1.464 172.782 174.090 0.259 0.000 1.251 101 c CA -1.242 55.269 56.329 0.304 0.000 1.478 101 c CB 1.595 44.218 42.510 0.188 0.000 1.922 101 c HN 0.701 nan 8.230 nan 0.000 0.472 102 D N 1.449 122.001 120.400 0.254 0.000 2.192 102 D HA 0.620 5.429 4.640 0.282 0.000 0.246 102 D C 0.003 176.375 176.300 0.120 0.000 1.042 102 D CA -0.066 54.048 54.000 0.189 0.000 0.847 102 D CB 2.057 42.984 40.800 0.212 0.000 1.186 102 D HN 0.878 nan 8.370 nan 0.000 0.461 103 V N -0.844 119.134 119.914 0.107 0.000 2.815 103 V HA 0.953 5.242 4.120 0.282 0.000 0.314 103 V C 0.670 176.803 176.094 0.063 0.000 1.064 103 V CA -0.826 61.520 62.300 0.078 0.000 0.952 103 V CB 1.539 33.407 31.823 0.075 0.000 1.020 103 V HN 0.465 nan 8.190 nan 0.000 0.439 104 G N 1.778 110.601 108.800 0.039 0.000 2.563 104 G HA2 0.521 4.650 3.960 0.282 0.000 0.283 104 G HA3 0.521 4.650 3.960 0.282 0.000 0.283 104 G C -1.692 173.228 174.900 0.033 0.000 1.309 104 G CA -1.101 44.011 45.100 0.020 0.000 1.022 104 G HN 0.626 nan 8.290 nan 0.000 0.501 105 P HA -0.121 nan 4.420 nan 0.000 0.216 105 P C 1.262 178.582 177.300 0.034 0.000 1.150 105 P CA 1.708 64.824 63.100 0.026 0.000 0.843 105 P CB 0.095 31.797 31.700 0.004 0.000 0.787 106 D N -1.942 118.468 120.400 0.017 0.000 2.347 106 D HA 0.018 4.827 4.640 0.282 0.000 0.215 106 D C 1.436 177.739 176.300 0.006 0.000 0.976 106 D CA 1.079 55.084 54.000 0.008 0.000 0.884 106 D CB -1.058 39.741 40.800 -0.001 0.000 0.915 106 D HN 0.267 nan 8.370 nan 0.000 0.526 107 G N 0.300 109.111 108.800 0.019 0.000 2.141 107 G HA2 -0.288 3.841 3.960 0.282 0.000 0.242 107 G HA3 -0.288 3.841 3.960 0.282 0.000 0.242 107 G C 0.088 174.988 174.900 0.001 0.000 0.982 107 G CA -0.145 44.962 45.100 0.012 0.000 0.662 107 G HN 0.432 nan 8.290 nan 0.000 0.527 108 R N -0.589 119.913 120.500 0.003 0.000 2.459 108 R HA 0.536 5.045 4.340 0.282 0.000 0.281 108 R C 0.502 176.806 176.300 0.006 0.000 1.050 108 R CA -0.935 55.164 56.100 -0.002 0.000 1.055 108 R CB 1.113 31.410 30.300 -0.006 0.000 1.045 108 R HN 0.238 nan 8.270 nan 0.000 0.495 109 L N 3.116 124.340 121.223 0.001 0.000 2.559 109 L HA -0.075 4.434 4.340 0.282 0.000 0.274 109 L C 0.507 177.380 176.870 0.005 0.000 1.205 109 L CA 0.890 55.735 54.840 0.008 0.000 0.907 109 L CB 0.263 42.320 42.059 -0.004 0.000 1.153 109 L HN 0.674 nan 8.230 nan 0.000 0.490 110 L N 4.262 125.495 121.223 0.018 0.000 2.286 110 L HA 0.304 4.813 4.340 0.282 0.000 0.203 110 L C 0.925 177.785 176.870 -0.017 0.000 1.068 110 L CA 0.136 54.981 54.840 0.008 0.000 0.811 110 L CB -0.022 42.053 42.059 0.027 0.000 0.989 110 L HN 0.598 nan 8.230 nan 0.000 0.467 111 R N -0.704 119.786 120.500 -0.017 0.000 2.579 111 R HA 0.425 4.934 4.340 0.282 0.000 0.260 111 R C -1.276 174.942 176.300 -0.136 0.000 1.103 111 R CA -0.263 55.759 56.100 -0.129 0.000 0.942 111 R CB 2.014 32.197 30.300 -0.195 0.000 1.251 111 R HN 0.074 nan 8.270 nan 0.000 0.450 112 G N 1.935 110.604 108.800 -0.218 0.000 2.432 112 G HA2 0.662 4.791 3.960 0.282 0.000 0.331 112 G HA3 0.662 4.791 3.960 0.282 0.000 0.331 112 G C -1.578 173.168 174.900 -0.257 0.000 1.170 112 G CA -0.243 44.810 45.100 -0.078 0.000 0.943 112 G HN 0.384 nan 8.290 nan 0.000 0.483 113 Y N -0.159 120.249 120.300 0.180 0.000 2.524 113 Y HA 0.583 5.301 4.550 0.279 0.000 0.347 113 Y C -0.217 175.882 175.900 0.332 0.000 1.005 113 Y CA -0.966 57.256 58.100 0.204 0.000 1.025 113 Y CB 2.871 41.429 38.460 0.163 0.000 1.275 113 Y HN 0.616 nan 8.280 nan 0.000 0.460 114 H N 3.222 122.514 119.070 0.370 0.000 3.235 114 H HA 0.256 5.000 4.556 0.313 0.000 0.324 114 H C -1.924 173.648 175.328 0.406 0.000 1.059 114 H CA -0.582 55.698 56.048 0.388 0.000 1.497 114 H CB 1.598 31.541 29.762 0.301 0.000 1.986 114 H HN 0.935 nan 8.280 nan 0.000 0.444 115 Q N 3.662 123.619 119.800 0.263 0.000 2.377 115 Q HA 0.481 4.990 4.340 0.282 0.000 0.279 115 Q C -1.695 174.471 176.000 0.277 0.000 1.049 115 Q CA -1.062 54.954 55.803 0.354 0.000 0.825 115 Q CB 2.723 31.657 28.738 0.325 0.000 1.401 115 Q HN 0.406 nan 8.270 nan 0.000 0.404 116 D N 0.445 121.065 120.400 0.368 0.000 2.340 116 D HA 0.768 5.577 4.640 0.282 0.000 0.240 116 D C -1.306 175.200 176.300 0.343 0.000 1.001 116 D CA -0.422 53.782 54.000 0.340 0.000 0.888 116 D CB 2.045 43.085 40.800 0.398 0.000 1.310 116 D HN 0.736 nan 8.370 nan 0.000 0.474 117 A N 1.256 124.246 122.820 0.283 0.000 2.414 117 A HA 0.592 5.081 4.320 0.282 0.000 0.306 117 A C -1.934 175.803 177.584 0.255 0.000 1.054 117 A CA -0.634 51.566 52.037 0.272 0.000 0.724 117 A CB 1.017 20.137 19.000 0.200 0.000 1.267 117 A HN 0.531 nan 8.150 nan 0.000 0.418 118 Y N 1.401 121.754 120.300 0.088 0.000 2.350 118 Y HA 0.445 5.148 4.550 0.254 0.000 0.338 118 Y C -0.188 175.712 175.900 -0.000 0.000 0.961 118 Y CA -0.897 57.197 58.100 -0.009 0.000 1.100 118 Y CB 1.130 39.526 38.460 -0.107 0.000 1.179 118 Y HN 0.890 nan 8.280 nan 0.000 0.454 119 D N 4.396 124.513 120.400 -0.472 0.000 2.751 119 D HA -0.186 4.623 4.640 0.282 0.000 0.233 119 D C 1.153 177.359 176.300 -0.156 0.000 1.149 119 D CA 1.957 55.729 54.000 -0.380 0.000 0.682 119 D CB -1.201 39.275 40.800 -0.540 0.000 1.068 119 D HN 1.261 nan 8.370 nan 0.000 0.429 120 G N -0.617 108.149 108.800 -0.058 0.000 2.159 120 G HA2 -0.342 3.788 3.960 0.282 0.000 0.256 120 G HA3 -0.342 3.788 3.960 0.282 0.000 0.256 120 G C 0.168 175.083 174.900 0.025 0.000 0.977 120 G CA 0.786 45.882 45.100 -0.006 0.000 0.652 120 G HN 0.671 nan 8.290 nan 0.000 0.531 121 K N 0.361 120.787 120.400 0.044 0.000 2.318 121 K HA 0.587 5.076 4.320 0.282 0.000 0.249 121 K C -1.110 175.586 176.600 0.160 0.000 0.942 121 K CA -1.132 55.206 56.287 0.085 0.000 0.808 121 K CB 1.898 34.434 32.500 0.061 0.000 1.189 121 K HN -0.085 nan 8.250 nan 0.000 0.428 122 D N 1.458 121.953 120.400 0.159 0.000 2.571 122 D HA -0.091 4.718 4.640 0.282 0.000 0.231 122 D C -0.019 176.442 176.300 0.268 0.000 1.133 122 D CA 0.585 54.705 54.000 0.200 0.000 0.862 122 D CB 0.250 41.142 40.800 0.153 0.000 1.179 122 D HN 0.564 nan 8.370 nan 0.000 0.474 123 Y N 2.617 123.020 120.300 0.172 0.000 2.972 123 Y HA 0.401 5.131 4.550 0.299 0.000 0.211 123 Y C 0.146 176.129 175.900 0.139 0.000 0.969 123 Y CA -0.002 58.202 58.100 0.174 0.000 1.574 123 Y CB 0.499 39.074 38.460 0.192 0.000 1.364 123 Y HN 0.413 nan 8.280 nan 0.000 0.467 124 I N 0.923 121.621 120.570 0.213 0.000 2.686 124 I HA 0.682 5.021 4.170 0.282 0.000 0.295 124 I C -1.699 174.662 176.117 0.407 0.000 1.114 124 I CA -1.062 60.334 61.300 0.162 0.000 1.038 124 I CB 2.025 39.994 38.000 -0.052 0.000 1.238 124 I HN 0.261 nan 8.210 nan 0.000 0.420 125 A N 6.386 129.481 122.820 0.458 0.000 2.393 125 A HA 0.642 5.131 4.320 0.282 0.000 0.306 125 A C -1.538 176.371 177.584 0.541 0.000 1.050 125 A CA -0.546 51.789 52.037 0.496 0.000 0.724 125 A CB 1.588 20.778 19.000 0.317 0.000 1.248 125 A HN 0.627 nan 8.150 nan 0.000 0.424 126 L N 2.213 123.685 121.223 0.414 0.000 2.410 126 L HA 0.245 4.754 4.340 0.282 0.000 0.273 126 L C 0.094 176.925 176.870 -0.065 0.000 1.152 126 L CA 0.102 54.856 54.840 -0.144 0.000 0.855 126 L CB -0.010 41.910 42.059 -0.233 0.000 1.129 126 L HN 0.711 nan 8.230 nan 0.000 0.463 127 N N 3.051 121.651 118.700 -0.166 0.000 2.424 127 N HA 0.003 4.912 4.740 0.282 0.000 0.257 127 N C 0.767 176.202 175.510 -0.126 0.000 1.250 127 N CA -0.149 52.846 53.050 -0.092 0.000 0.946 127 N CB 0.538 38.973 38.487 -0.086 0.000 1.175 127 N HN 0.709 nan 8.380 nan 0.000 0.477 128 E N 0.294 120.432 120.200 -0.103 0.000 2.171 128 E HA -0.246 4.273 4.350 0.282 0.000 0.197 128 E C 0.329 176.854 176.600 -0.125 0.000 0.997 128 E CA 1.414 57.734 56.400 -0.133 0.000 0.810 128 E CB 0.055 29.690 29.700 -0.108 0.000 0.738 128 E HN 0.574 nan 8.360 nan 0.000 0.467 129 D N 0.329 120.662 120.400 -0.112 0.000 2.351 129 D HA -0.208 4.601 4.640 0.282 0.000 0.216 129 D C 1.079 177.302 176.300 -0.128 0.000 0.968 129 D CA 0.654 54.591 54.000 -0.105 0.000 0.899 129 D CB -0.500 40.245 40.800 -0.091 0.000 0.907 129 D HN 0.408 nan 8.370 nan 0.000 0.514 130 L N -0.937 120.183 121.223 -0.170 0.000 3.843 130 L HA -0.253 4.256 4.340 0.282 0.000 0.411 130 L C 0.487 177.218 176.870 -0.232 0.000 1.205 130 L CA 0.580 55.299 54.840 -0.200 0.000 0.945 130 L CB -2.417 39.567 42.059 -0.126 0.000 1.929 130 L HN 0.099 nan 8.230 nan 0.000 0.934 131 S N -2.526 113.016 115.700 -0.263 0.000 2.648 131 S HA 0.148 4.787 4.470 0.282 0.000 0.270 131 S C 0.478 174.915 174.600 -0.273 0.000 1.082 131 S CA 0.348 58.419 58.200 -0.216 0.000 1.116 131 S CB 1.070 64.201 63.200 -0.116 0.000 1.040 131 S HN 0.633 nan 8.310 nan 0.000 0.572 132 S N -0.082 115.415 115.700 -0.338 0.000 2.677 132 S HA 0.810 5.449 4.470 0.282 0.000 0.304 132 S C -1.692 172.635 174.600 -0.454 0.000 1.108 132 S CA -0.810 57.219 58.200 -0.286 0.000 0.944 132 S CB 1.204 64.357 63.200 -0.079 0.000 1.127 132 S HN 0.372 nan 8.310 nan 0.000 0.511 133 W N 0.062 121.399 121.300 0.061 0.000 2.689 133 W HA 0.577 5.400 4.660 0.272 0.000 0.340 133 W C -0.571 175.976 176.519 0.045 0.000 1.060 133 W CA -0.599 56.793 57.345 0.077 0.000 1.218 133 W CB 2.243 31.757 29.460 0.089 0.000 1.410 133 W HN 0.564 nan 8.180 nan 0.000 0.528 134 T N 2.595 117.335 114.554 0.309 0.000 2.788 134 T HA 0.617 5.136 4.350 0.282 0.000 0.296 134 T C -0.329 174.459 174.700 0.147 0.000 1.009 134 T CA -0.437 61.771 62.100 0.180 0.000 0.949 134 T CB 0.670 69.619 68.868 0.135 0.000 0.946 134 T HN 0.471 nan 8.240 nan 0.000 0.453 135 A N 2.155 125.005 122.820 0.050 0.000 2.292 135 A HA 0.762 5.251 4.320 0.282 0.000 0.319 135 A C 1.252 178.796 177.584 -0.067 0.000 1.206 135 A CA -0.651 51.337 52.037 -0.082 0.000 0.835 135 A CB 0.636 19.540 19.000 -0.161 0.000 1.164 135 A HN 0.928 nan 8.150 nan 0.000 0.505 136 A N 1.992 124.759 122.820 -0.089 0.000 2.119 136 A HA 0.368 4.857 4.320 0.282 0.000 0.216 136 A C 0.531 178.111 177.584 -0.006 0.000 1.152 136 A CA 1.561 53.593 52.037 -0.009 0.000 0.708 136 A CB -0.369 18.660 19.000 0.048 0.000 0.805 136 A HN 0.972 nan 8.150 nan 0.000 0.460 137 D N -5.018 115.347 120.400 -0.059 0.000 2.779 137 D HA 0.205 5.014 4.640 0.282 0.000 0.331 137 D C 0.576 176.813 176.300 -0.105 0.000 1.331 137 D CA 0.255 54.240 54.000 -0.025 0.000 0.866 137 D CB -0.196 40.659 40.800 0.092 0.000 1.409 137 D HN -0.043 nan 8.370 nan 0.000 0.486 138 T N -3.155 111.343 114.554 -0.094 0.000 2.915 138 T HA 0.052 4.571 4.350 0.282 0.000 0.269 138 T C 1.812 176.352 174.700 -0.266 0.000 1.071 138 T CA 1.323 63.329 62.100 -0.157 0.000 1.132 138 T CB -0.559 68.235 68.868 -0.124 0.000 0.878 138 T HN 0.579 nan 8.240 nan 0.000 0.479 139 A N 1.942 124.587 122.820 -0.292 0.000 1.873 139 A HA 0.420 4.909 4.320 0.282 0.000 0.215 139 A C 2.846 180.213 177.584 -0.362 0.000 1.186 139 A CA 1.609 53.387 52.037 -0.433 0.000 0.616 139 A CB -1.427 17.230 19.000 -0.571 0.000 0.823 139 A HN 0.725 nan 8.150 nan 0.000 0.442 140 A N -0.641 121.913 122.820 -0.443 0.000 1.972 140 A HA -0.219 4.270 4.320 0.282 0.000 0.219 140 A C 2.068 179.346 177.584 -0.511 0.000 1.169 140 A CA 1.636 53.172 52.037 -0.834 0.000 0.635 140 A CB -0.594 17.778 19.000 -1.047 0.000 0.810 140 A HN 0.668 nan 8.150 nan 0.000 0.446 141 Q N -0.650 118.934 119.800 -0.361 0.000 2.181 141 Q HA -0.146 4.363 4.340 0.282 0.000 0.205 141 Q C 1.854 177.671 176.000 -0.304 0.000 0.980 141 Q CA 1.165 56.802 55.803 -0.277 0.000 0.862 141 Q CB -0.272 28.345 28.738 -0.202 0.000 0.905 141 Q HN 0.626 nan 8.270 nan 0.000 0.429 142 I N 0.273 120.614 120.570 -0.381 0.000 2.252 142 I HA -0.189 4.150 4.170 0.282 0.000 0.245 142 I C 2.105 178.015 176.117 -0.345 0.000 1.102 142 I CA 1.373 62.436 61.300 -0.395 0.000 1.385 142 I CB -1.398 36.209 38.000 -0.655 0.000 1.064 142 I HN 0.178 nan 8.210 nan 0.000 0.414 143 T N 0.481 114.807 114.554 -0.379 0.000 2.708 143 T HA -0.251 4.269 4.350 0.282 0.000 0.266 143 T C 1.875 176.101 174.700 -0.790 0.000 1.037 143 T CA 1.550 63.293 62.100 -0.596 0.000 1.146 143 T CB -0.249 68.231 68.868 -0.647 0.000 0.865 143 T HN 0.368 nan 8.240 nan 0.000 0.435 144 Q N 0.783 120.212 119.800 -0.618 0.000 2.077 144 Q HA -0.190 4.319 4.340 0.282 0.000 0.206 144 Q C 2.440 178.276 176.000 -0.274 0.000 0.989 144 Q CA 1.555 57.061 55.803 -0.495 0.000 0.853 144 Q CB -0.051 28.522 28.738 -0.275 0.000 0.907 144 Q HN 0.458 nan 8.270 nan 0.000 0.418 145 R N -0.088 120.288 120.500 -0.207 0.000 2.096 145 R HA -0.092 4.417 4.340 0.282 0.000 0.235 145 R C 2.382 178.646 176.300 -0.060 0.000 1.127 145 R CA 1.504 57.542 56.100 -0.104 0.000 0.968 145 R CB -0.058 30.178 30.300 -0.108 0.000 0.861 145 R HN 0.204 nan 8.270 nan 0.000 0.440 146 K N -0.602 119.743 120.400 -0.092 0.000 2.103 146 K HA -0.127 4.362 4.320 0.282 0.000 0.204 146 K C 1.745 178.453 176.600 0.181 0.000 1.052 146 K CA 1.016 57.316 56.287 0.021 0.000 0.945 146 K CB -0.006 32.503 32.500 0.014 0.000 0.722 146 K HN 0.217 nan 8.250 nan 0.000 0.443 147 W N 1.916 123.104 121.300 -0.187 0.000 2.436 147 W HA -0.002 4.803 4.660 0.241 0.000 0.284 147 W C 1.756 178.250 176.519 -0.042 0.000 1.225 147 W CA 0.288 57.512 57.345 -0.203 0.000 1.271 147 W CB -0.584 28.546 29.460 -0.550 0.000 1.114 147 W HN 0.193 nan 8.180 nan 0.000 0.559 148 E N -0.008 120.302 120.200 0.183 0.000 2.072 148 E HA -0.129 4.390 4.350 0.282 0.000 0.191 148 E C 2.346 179.024 176.600 0.131 0.000 0.985 148 E CA 1.497 58.016 56.400 0.198 0.000 0.801 148 E CB -0.338 29.453 29.700 0.151 0.000 0.750 148 E HN 0.100 nan 8.360 nan 0.000 0.452 149 A N 1.058 123.933 122.820 0.091 0.000 1.930 149 A HA -0.030 4.459 4.320 0.282 0.000 0.217 149 A C 2.227 179.847 177.584 0.061 0.000 1.175 149 A CA 1.519 53.594 52.037 0.063 0.000 0.627 149 A CB -0.324 18.701 19.000 0.042 0.000 0.815 149 A HN 0.270 nan 8.150 nan 0.000 0.443 150 A N -1.683 121.183 122.820 0.078 0.000 2.251 150 A HA 0.280 4.769 4.320 0.282 0.000 0.209 150 A C 1.034 178.636 177.584 0.031 0.000 1.187 150 A CA 0.260 52.323 52.037 0.044 0.000 0.823 150 A CB -0.247 18.774 19.000 0.035 0.000 0.846 150 A HN 0.422 nan 8.150 nan 0.000 0.486 151 R N -1.283 119.260 120.500 0.072 0.000 3.336 151 R HA -0.155 4.354 4.340 0.282 0.000 0.260 151 R C 0.644 176.974 176.300 0.050 0.000 1.032 151 R CA 0.563 56.708 56.100 0.075 0.000 0.693 151 R CB -2.453 27.870 30.300 0.039 0.000 1.134 151 R HN 0.358 nan 8.270 nan 0.000 0.433 152 V N -0.305 119.653 119.914 0.073 0.000 2.358 152 V HA -0.261 4.028 4.120 0.282 0.000 0.246 152 V C 2.630 178.767 176.094 0.071 0.000 1.047 152 V CA 2.281 64.562 62.300 -0.032 0.000 1.035 152 V CB -0.410 31.234 31.823 -0.299 0.000 0.658 152 V HN 0.674 nan 8.190 nan 0.000 0.452 153 A N 0.065 123.043 122.820 0.263 0.000 1.917 153 A HA -0.283 4.206 4.320 0.282 0.000 0.219 153 A C 2.108 179.655 177.584 -0.062 0.000 1.182 153 A CA 2.184 54.217 52.037 -0.007 0.000 0.633 153 A CB -0.508 18.383 19.000 -0.182 0.000 0.819 153 A HN 0.570 nan 8.150 nan 0.000 0.448 154 E N -0.166 120.026 120.200 -0.014 0.000 2.110 154 E HA -0.190 4.329 4.350 0.282 0.000 0.193 154 E C 2.250 178.833 176.600 -0.029 0.000 0.988 154 E CA 1.592 57.978 56.400 -0.023 0.000 0.804 154 E CB -0.231 29.466 29.700 -0.005 0.000 0.745 154 E HN 0.784 nan 8.360 nan 0.000 0.458 155 Q N -0.094 119.681 119.800 -0.042 0.000 2.079 155 Q HA -0.064 4.445 4.340 0.282 0.000 0.200 155 Q C 2.246 178.216 176.000 -0.049 0.000 0.974 155 Q CA 0.958 56.727 55.803 -0.056 0.000 0.840 155 Q CB -0.102 28.575 28.738 -0.102 0.000 0.898 155 Q HN 0.284 nan 8.270 nan 0.000 0.430 156 L N 0.346 121.517 121.223 -0.088 0.000 2.083 156 L HA -0.183 4.326 4.340 0.282 0.000 0.209 156 L C 2.677 179.563 176.870 0.027 0.000 1.083 156 L CA 1.097 55.900 54.840 -0.062 0.000 0.752 156 L CB -0.422 41.544 42.059 -0.157 0.000 0.899 156 L HN 0.204 nan 8.230 nan 0.000 0.433 157 R N 0.486 120.974 120.500 -0.020 0.000 2.073 157 R HA -0.185 4.324 4.340 0.282 0.000 0.234 157 R C 2.366 178.676 176.300 0.017 0.000 1.134 157 R CA 1.500 57.592 56.100 -0.014 0.000 0.952 157 R CB -0.262 30.012 30.300 -0.044 0.000 0.850 157 R HN 0.327 nan 8.270 nan 0.000 0.433 158 A N 0.185 123.019 122.820 0.025 0.000 1.908 158 A HA -0.247 4.242 4.320 0.282 0.000 0.218 158 A C 2.037 179.664 177.584 0.072 0.000 1.181 158 A CA 1.569 53.628 52.037 0.037 0.000 0.627 158 A CB -0.895 18.125 19.000 0.033 0.000 0.818 158 A HN 0.660 nan 8.150 nan 0.000 0.445 159 Y N 0.233 120.526 120.300 -0.010 0.000 2.184 159 Y HA -0.051 4.673 4.550 0.290 0.000 0.290 159 Y C 1.927 177.866 175.900 0.065 0.000 1.129 159 Y CA 1.714 59.825 58.100 0.019 0.000 1.144 159 Y CB -0.311 38.135 38.460 -0.023 0.000 0.995 159 Y HN 0.179 nan 8.280 nan 0.000 0.513 160 L N 0.143 121.392 121.223 0.043 0.000 2.191 160 L HA -0.183 4.326 4.340 0.282 0.000 0.212 160 L C 2.141 178.973 176.870 -0.064 0.000 1.103 160 L CA 1.632 56.470 54.840 -0.004 0.000 0.769 160 L CB -0.382 41.755 42.059 0.129 0.000 0.908 160 L HN 0.332 nan 8.230 nan 0.000 0.438 161 E N -0.867 119.303 120.200 -0.049 0.000 2.340 161 E HA 0.003 4.522 4.350 0.282 0.000 0.194 161 E C 1.725 178.294 176.600 -0.052 0.000 0.996 161 E CA 0.515 56.891 56.400 -0.040 0.000 0.869 161 E CB 0.323 30.008 29.700 -0.025 0.000 0.835 161 E HN 0.511 nan 8.360 nan 0.000 0.493 162 G N 1.002 109.759 108.800 -0.072 0.000 2.543 162 G HA2 -0.078 4.051 3.960 0.282 0.000 0.221 162 G HA3 -0.078 4.051 3.960 0.282 0.000 0.221 162 G C 1.127 175.987 174.900 -0.068 0.000 1.902 162 G CA -0.138 44.932 45.100 -0.048 0.000 0.838 162 G HN -0.005 nan 8.290 nan 0.000 0.650 163 E N -0.422 119.731 120.200 -0.079 0.000 2.085 163 E HA -0.186 4.333 4.350 0.282 0.000 0.194 163 E C 2.475 179.059 176.600 -0.027 0.000 0.994 163 E CA 1.146 57.582 56.400 0.060 0.000 0.801 163 E CB -0.301 29.474 29.700 0.125 0.000 0.743 163 E HN 0.327 nan 8.360 nan 0.000 0.453 164 c N 0.529 118.838 118.600 -0.484 0.000 2.413 164 c HA -0.141 4.598 4.570 0.282 0.000 0.277 164 c C 2.771 176.856 174.090 -0.009 0.000 1.228 164 c CA 0.854 57.036 56.329 -0.245 0.000 1.731 164 c CB -0.815 41.527 42.510 -0.279 0.000 2.042 164 c HN 0.208 nan 8.230 nan 0.000 0.468 165 V N 0.649 120.534 119.914 -0.047 0.000 2.358 165 V HA -0.183 4.106 4.120 0.282 0.000 0.246 165 V C 2.366 178.430 176.094 -0.051 0.000 1.047 165 V CA 2.416 64.702 62.300 -0.024 0.000 1.035 165 V CB -0.764 31.041 31.823 -0.029 0.000 0.658 165 V HN 0.612 nan 8.190 nan 0.000 0.452 166 E N -1.056 119.108 120.200 -0.060 0.000 2.051 166 E HA -0.250 4.269 4.350 0.282 0.000 0.192 166 E C 2.035 178.464 176.600 -0.285 0.000 0.991 166 E CA 1.861 58.166 56.400 -0.159 0.000 0.799 166 E CB -0.242 29.361 29.700 -0.162 0.000 0.748 166 E HN 0.708 nan 8.360 nan 0.000 0.449 167 W N 0.667 121.826 121.300 -0.235 0.000 2.418 167 W HA -0.066 4.768 4.660 0.290 0.000 0.292 167 W C 2.135 178.204 176.519 -0.751 0.000 1.213 167 W CA 0.141 57.198 57.345 -0.480 0.000 1.283 167 W CB -0.470 28.802 29.460 -0.313 0.000 1.119 167 W HN 0.117 nan 8.180 nan 0.000 0.542 168 L N 1.228 122.353 121.223 -0.163 0.000 2.017 168 L HA -0.150 4.359 4.340 0.282 0.000 0.208 168 L C 2.318 179.078 176.870 -0.184 0.000 1.073 168 L CA 1.901 56.675 54.840 -0.109 0.000 0.745 168 L CB -0.883 41.193 42.059 0.028 0.000 0.894 168 L HN -0.063 nan 8.230 nan 0.000 0.432 169 R N -0.702 119.688 120.500 -0.182 0.000 2.091 169 R HA -0.184 4.325 4.340 0.282 0.000 0.238 169 R C 2.443 178.607 176.300 -0.226 0.000 1.136 169 R CA 1.568 57.558 56.100 -0.184 0.000 0.959 169 R CB -0.542 29.664 30.300 -0.156 0.000 0.856 169 R HN 0.434 nan 8.270 nan 0.000 0.437 170 R N 0.301 120.619 120.500 -0.304 0.000 2.081 170 R HA -0.171 4.338 4.340 0.282 0.000 0.235 170 R C 1.822 178.042 176.300 -0.133 0.000 1.131 170 R CA 1.562 57.492 56.100 -0.284 0.000 0.960 170 R CB -0.174 29.851 30.300 -0.460 0.000 0.856 170 R HN 0.206 nan 8.270 nan 0.000 0.436 171 Y N 0.912 121.118 120.300 -0.157 0.000 2.242 171 Y HA -0.108 4.609 4.550 0.279 0.000 0.291 171 Y C 2.240 177.774 175.900 -0.611 0.000 1.137 171 Y CA 0.616 58.512 58.100 -0.341 0.000 1.181 171 Y CB -0.697 37.527 38.460 -0.394 0.000 0.989 171 Y HN 0.032 nan 8.280 nan 0.000 0.527 172 L N -0.368 120.658 121.223 -0.328 0.000 2.046 172 L HA -0.206 4.303 4.340 0.282 0.000 0.208 172 L C 2.501 179.180 176.870 -0.319 0.000 1.077 172 L CA 1.728 56.319 54.840 -0.415 0.000 0.747 172 L CB -0.421 41.384 42.059 -0.424 0.000 0.896 172 L HN 0.125 nan 8.230 nan 0.000 0.432 173 E N 0.788 120.855 120.200 -0.222 0.000 2.015 173 E HA -0.206 4.313 4.350 0.282 0.000 0.191 173 E C 1.919 178.444 176.600 -0.125 0.000 0.991 173 E CA 1.597 57.906 56.400 -0.151 0.000 0.802 173 E CB -0.126 29.503 29.700 -0.118 0.000 0.759 173 E HN 0.282 nan 8.360 nan 0.000 0.447 174 N N -0.213 118.432 118.700 -0.092 0.000 2.205 174 N HA -0.081 4.828 4.740 0.282 0.000 0.186 174 N C 1.255 176.739 175.510 -0.044 0.000 1.015 174 N CA 1.439 54.489 53.050 -0.001 0.000 0.862 174 N CB -0.448 38.122 38.487 0.138 0.000 0.986 174 N HN 0.300 nan 8.380 nan 0.000 0.429 175 G N 0.721 109.308 108.800 -0.355 0.000 3.523 175 G HA2 0.005 4.134 3.960 0.282 0.000 0.270 175 G HA3 0.005 4.134 3.960 0.282 0.000 0.270 175 G C 1.191 175.879 174.900 -0.353 0.000 1.134 175 G CA -0.244 44.498 45.100 -0.597 0.000 0.825 175 G HN 0.386 nan 8.290 nan 0.000 0.534 176 K N 0.494 120.771 120.400 -0.206 0.000 2.152 176 K HA -0.129 4.360 4.320 0.282 0.000 0.206 176 K C 1.737 178.294 176.600 -0.071 0.000 1.048 176 K CA 1.446 57.651 56.287 -0.137 0.000 0.933 176 K CB -0.140 32.303 32.500 -0.094 0.000 0.721 176 K HN 0.370 nan 8.250 nan 0.000 0.447 177 E N 1.161 121.337 120.200 -0.041 0.000 2.118 177 E HA -0.195 4.324 4.350 0.282 0.000 0.195 177 E C 1.353 177.950 176.600 -0.005 0.000 0.992 177 E CA 2.074 58.471 56.400 -0.004 0.000 0.804 177 E CB 0.077 29.790 29.700 0.022 0.000 0.741 177 E HN 0.666 nan 8.360 nan 0.000 0.458 178 T N -1.933 112.606 114.554 -0.025 0.000 3.085 178 T HA 0.128 4.647 4.350 0.282 0.000 0.241 178 T C 2.043 176.703 174.700 -0.066 0.000 0.988 178 T CA -0.066 62.007 62.100 -0.044 0.000 1.117 178 T CB -0.460 68.409 68.868 0.002 0.000 0.978 178 T HN 0.071 nan 8.240 nan 0.000 0.454 179 L N 0.877 122.041 121.223 -0.098 0.000 2.201 179 L HA 0.068 4.577 4.340 0.282 0.000 0.212 179 L C 2.311 179.228 176.870 0.079 0.000 1.105 179 L CA 1.199 56.013 54.840 -0.044 0.000 0.775 179 L CB -0.539 41.345 42.059 -0.292 0.000 0.913 179 L HN 0.342 nan 8.230 nan 0.000 0.440 180 Q N -0.327 119.490 119.800 0.027 0.000 2.188 180 Q HA 0.162 4.672 4.340 0.282 0.000 0.212 180 Q C 0.165 176.236 176.000 0.117 0.000 0.846 180 Q CA -0.098 55.763 55.803 0.097 0.000 0.989 180 Q CB 0.711 29.459 28.738 0.018 0.000 1.114 180 Q HN 0.242 nan 8.270 nan 0.000 0.488 181 R N 0.855 121.435 120.500 0.134 0.000 2.439 181 R HA 0.588 5.098 4.340 0.282 0.000 0.310 181 R C -1.399 175.055 176.300 0.257 0.000 0.955 181 R CA -0.246 55.940 56.100 0.144 0.000 0.853 181 R CB 1.275 31.626 30.300 0.085 0.000 1.171 181 R HN 0.058 nan 8.270 nan 0.000 0.449 182 A N 3.977 126.955 122.820 0.262 0.000 2.290 182 A HA 0.320 4.809 4.320 0.282 0.000 0.310 182 A C -0.961 176.826 177.584 0.339 0.000 1.202 182 A CA -0.676 51.579 52.037 0.364 0.000 0.837 182 A CB 0.719 19.875 19.000 0.260 0.000 1.139 182 A HN 0.725 nan 8.150 nan 0.000 0.509 183 D N 4.611 125.260 120.400 0.416 0.000 2.329 183 D HA 0.373 5.182 4.640 0.282 0.000 0.232 183 D C -2.465 173.985 176.300 0.250 0.000 1.088 183 D CA -1.046 53.127 54.000 0.289 0.000 0.835 183 D CB 1.548 42.498 40.800 0.249 0.000 1.078 183 D HN 0.315 nan 8.370 nan 0.000 0.495 184 P HA 0.151 nan 4.420 nan 0.000 0.272 184 P C -2.574 174.733 177.300 0.012 0.000 1.223 184 P CA -1.272 61.871 63.100 0.072 0.000 0.784 184 P CB -0.037 31.731 31.700 0.113 0.000 0.923 185 P HA 0.150 nan 4.420 nan 0.000 0.271 185 P C -0.463 176.906 177.300 0.116 0.000 1.216 185 P CA 0.141 63.286 63.100 0.075 0.000 0.776 185 P CB 0.518 32.165 31.700 -0.089 0.000 0.881 186 K N 1.471 121.978 120.400 0.179 0.000 2.276 186 K HA 0.388 4.877 4.320 0.282 0.000 0.285 186 K C 0.414 177.154 176.600 0.233 0.000 1.062 186 K CA -0.273 56.116 56.287 0.170 0.000 0.918 186 K CB 0.518 33.110 32.500 0.153 0.000 1.055 186 K HN 0.489 nan 8.250 nan 0.000 0.477 187 T N 0.491 115.169 114.554 0.207 0.000 2.863 187 T HA 0.491 5.010 4.350 0.282 0.000 0.285 187 T C -0.630 174.254 174.700 0.308 0.000 1.009 187 T CA -0.971 61.262 62.100 0.223 0.000 0.989 187 T CB 1.283 70.215 68.868 0.107 0.000 1.004 187 T HN 0.770 nan 8.240 nan 0.000 0.455 188 H N -0.491 118.703 119.070 0.207 0.000 3.042 188 H HA 0.639 5.364 4.556 0.282 0.000 0.346 188 H C -2.070 173.464 175.328 0.344 0.000 1.294 188 H CA -1.029 55.145 56.048 0.211 0.000 1.141 188 H CB 1.053 30.901 29.762 0.143 0.000 1.872 188 H HN 0.550 nan 8.280 nan 0.000 0.541 189 V N 2.170 122.310 119.914 0.377 0.000 2.459 189 V HA 0.418 4.707 4.120 0.282 0.000 0.295 189 V C 0.385 176.805 176.094 0.544 0.000 1.029 189 V CA -0.293 62.269 62.300 0.437 0.000 0.874 189 V CB 1.478 33.591 31.823 0.483 0.000 0.985 189 V HN 1.027 nan 8.190 nan 0.000 0.438 190 T N 0.546 115.354 114.554 0.422 0.000 2.940 190 T HA 0.530 5.049 4.350 0.282 0.000 0.288 190 T C -0.673 173.816 174.700 -0.353 0.000 1.033 190 T CA -0.642 61.556 62.100 0.163 0.000 1.033 190 T CB 1.850 70.876 68.868 0.263 0.000 1.079 190 T HN 0.728 nan 8.240 nan 0.000 0.496 191 H N 1.229 119.678 119.070 -1.035 0.000 2.646 191 H HA 0.261 4.986 4.556 0.282 0.000 0.328 191 H C -1.088 173.651 175.328 -0.981 0.000 0.998 191 H CA -0.579 54.743 56.048 -1.209 0.000 1.225 191 H CB 0.738 29.239 29.762 -2.101 0.000 1.457 191 H HN 0.745 nan 8.280 nan 0.000 0.505 192 H N 6.079 124.744 119.070 -0.674 0.000 2.736 192 H HA 0.217 4.942 4.556 0.282 0.000 0.271 192 H C -2.558 172.486 175.328 -0.473 0.000 1.184 192 H CA -1.860 53.930 56.048 -0.429 0.000 1.378 192 H CB 1.122 30.712 29.762 -0.287 0.000 1.428 192 H HN 0.465 nan 8.280 nan 0.000 0.500 193 P HA -0.023 nan 4.420 nan 0.000 0.261 193 P C 0.787 178.007 177.300 -0.133 0.000 1.173 193 P CA 0.504 63.468 63.100 -0.227 0.000 0.760 193 P CB 1.033 32.679 31.700 -0.090 0.000 0.783 194 I N 0.694 121.192 120.570 -0.121 0.000 3.039 194 I HA -0.006 4.333 4.170 0.282 0.000 0.270 194 I C 1.183 177.279 176.117 -0.035 0.000 1.150 194 I CA 0.868 62.121 61.300 -0.078 0.000 1.448 194 I CB 0.165 38.113 38.000 -0.088 0.000 1.197 194 I HN 0.443 nan 8.210 nan 0.000 0.450 195 S N -1.664 114.027 115.700 -0.015 0.000 2.873 195 S HA 0.250 4.889 4.470 0.282 0.000 0.303 195 S C -0.180 174.439 174.600 0.032 0.000 1.222 195 S CA -0.678 57.541 58.200 0.031 0.000 0.923 195 S CB 1.041 64.289 63.200 0.080 0.000 1.286 195 S HN -0.059 nan 8.310 nan 0.000 0.571 196 D N 0.060 120.495 120.400 0.057 0.000 2.347 196 D HA 0.114 4.923 4.640 0.282 0.000 0.215 196 D C 0.984 177.171 176.300 -0.188 0.000 0.976 196 D CA 1.141 55.101 54.000 -0.067 0.000 0.884 196 D CB -0.180 40.546 40.800 -0.123 0.000 0.915 196 D HN 0.581 nan 8.370 nan 0.000 0.526 197 H N -0.494 118.565 119.070 -0.018 0.000 2.604 197 H HA 0.339 5.064 4.556 0.282 0.000 0.273 197 H C 0.200 175.508 175.328 -0.033 0.000 0.971 197 H CA 0.255 56.292 56.048 -0.018 0.000 1.249 197 H CB 1.030 30.781 29.762 -0.018 0.000 1.449 197 H HN -0.019 nan 8.280 nan 0.000 0.512 198 E N -0.362 119.871 120.200 0.055 0.000 2.383 198 E HA 0.726 5.245 4.350 0.282 0.000 0.275 198 E C -1.284 175.249 176.600 -0.112 0.000 0.918 198 E CA -0.975 55.404 56.400 -0.035 0.000 0.764 198 E CB 2.982 32.656 29.700 -0.043 0.000 1.252 198 E HN 0.215 nan 8.360 nan 0.000 0.449 199 A N 0.930 123.628 122.820 -0.204 0.000 2.556 199 A HA 0.689 5.178 4.320 0.282 0.000 0.294 199 A C -0.915 176.430 177.584 -0.398 0.000 1.091 199 A CA -0.655 51.160 52.037 -0.369 0.000 0.704 199 A CB 1.904 20.513 19.000 -0.652 0.000 1.300 199 A HN 0.418 nan 8.150 nan 0.000 0.406 200 T N 1.906 116.220 114.554 -0.400 0.000 2.799 200 T HA 0.516 5.035 4.350 0.282 0.000 0.286 200 T C -0.303 174.171 174.700 -0.376 0.000 0.973 200 T CA 0.036 61.936 62.100 -0.334 0.000 1.035 200 T CB 0.160 68.898 68.868 -0.217 0.000 0.932 200 T HN 0.400 nan 8.240 nan 0.000 0.469 201 L N 3.854 124.824 121.223 -0.421 0.000 2.272 201 L HA 0.556 5.065 4.340 0.282 0.000 0.289 201 L C 0.438 177.264 176.870 -0.074 0.000 1.032 201 L CA -0.673 53.973 54.840 -0.324 0.000 0.810 201 L CB 1.169 42.881 42.059 -0.579 0.000 1.205 201 L HN 0.430 nan 8.230 nan 0.000 0.422 202 R N 3.031 123.611 120.500 0.133 0.000 2.393 202 R HA 0.389 4.899 4.340 0.282 0.000 0.315 202 R C -1.256 175.168 176.300 0.207 0.000 0.952 202 R CA -0.436 55.715 56.100 0.084 0.000 0.842 202 R CB 1.534 31.687 30.300 -0.245 0.000 1.163 202 R HN 0.677 nan 8.270 nan 0.000 0.450 203 c N 7.072 125.818 118.600 0.243 0.000 2.239 203 c HA 0.514 5.253 4.570 0.282 0.000 0.325 203 c C -0.810 173.257 174.090 -0.039 0.000 1.231 203 c CA -0.729 55.647 56.329 0.078 0.000 1.652 203 c CB -0.841 41.526 42.510 -0.239 0.000 2.284 203 c HN 0.874 nan 8.230 nan 0.000 0.499 204 W N 4.314 125.564 121.300 -0.083 0.000 2.376 204 W HA 0.575 5.404 4.660 0.281 0.000 0.322 204 W C 0.156 176.698 176.519 0.040 0.000 1.160 204 W CA -0.386 56.941 57.345 -0.031 0.000 1.218 204 W CB 1.031 30.293 29.460 -0.329 0.000 1.205 204 W HN 0.865 nan 8.180 nan 0.000 0.559 205 A N 4.375 127.432 122.820 0.396 0.000 2.375 205 A HA 0.831 5.320 4.320 0.282 0.000 0.291 205 A C -1.421 176.520 177.584 0.596 0.000 1.160 205 A CA -0.592 51.657 52.037 0.353 0.000 0.747 205 A CB 0.402 19.466 19.000 0.107 0.000 1.170 205 A HN 0.667 nan 8.150 nan 0.000 0.458 206 L N 1.247 122.772 121.223 0.503 0.000 2.354 206 L HA 0.757 5.266 4.340 0.282 0.000 0.264 206 L C 1.177 178.217 176.870 0.284 0.000 1.008 206 L CA -0.246 54.824 54.840 0.383 0.000 0.819 206 L CB 2.155 44.400 42.059 0.310 0.000 1.339 206 L HN 1.249 nan 8.230 nan 0.000 0.420 207 G N 1.452 110.312 108.800 0.099 0.000 2.160 207 G HA2 -0.299 3.830 3.960 0.282 0.000 0.251 207 G HA3 -0.299 3.830 3.960 0.282 0.000 0.251 207 G C -0.187 174.784 174.900 0.117 0.000 1.008 207 G CA 0.543 45.680 45.100 0.062 0.000 0.724 207 G HN 0.554 nan 8.290 nan 0.000 0.514 208 F N -1.079 118.930 119.950 0.099 0.000 2.377 208 F HA 0.829 5.525 4.527 0.281 0.000 0.328 208 F C -0.109 175.891 175.800 0.333 0.000 1.094 208 F CA -2.420 55.604 58.000 0.039 0.000 1.093 208 F CB 0.996 39.797 39.000 -0.333 0.000 1.214 208 F HN 0.175 nan 8.300 nan 0.000 0.518 209 Y N 3.473 124.040 120.300 0.444 0.000 2.479 209 Y HA 0.492 5.210 4.550 0.280 0.000 0.338 209 Y C -2.872 173.346 175.900 0.530 0.000 1.055 209 Y CA -2.556 55.841 58.100 0.494 0.000 1.023 209 Y CB 2.382 41.041 38.460 0.330 0.000 1.287 209 Y HN 0.528 nan 8.280 nan 0.000 0.447 210 P HA 0.150 nan 4.420 nan 0.000 0.277 210 P C -0.022 177.233 177.300 -0.074 0.000 1.276 210 P CA 0.471 63.158 63.100 -0.688 0.000 0.788 210 P CB 0.957 32.317 31.700 -0.566 0.000 1.114 211 A N -0.575 121.947 122.820 -0.497 0.000 1.978 211 A HA -0.157 4.332 4.320 0.282 0.000 0.220 211 A C 1.167 178.733 177.584 -0.029 0.000 1.170 211 A CA 1.282 52.960 52.037 -0.597 0.000 0.636 211 A CB -1.213 17.012 19.000 -1.291 0.000 0.810 211 A HN 0.595 nan 8.150 nan 0.000 0.448 212 E N -0.246 119.890 120.200 -0.107 0.000 2.480 212 E HA 0.388 4.907 4.350 0.282 0.000 0.258 212 E C -0.575 176.004 176.600 -0.034 0.000 0.984 212 E CA 0.474 56.820 56.400 -0.090 0.000 0.930 212 E CB -0.034 29.577 29.700 -0.149 0.000 0.936 212 E HN 0.415 nan 8.360 nan 0.000 0.466 213 I N 2.802 123.333 120.570 -0.064 0.000 2.908 213 I HA 0.319 4.658 4.170 0.282 0.000 0.300 213 I C -1.334 174.714 176.117 -0.115 0.000 1.385 213 I CA -0.375 60.849 61.300 -0.125 0.000 1.004 213 I CB 2.268 40.021 38.000 -0.412 0.000 1.309 213 I HN 0.416 nan 8.210 nan 0.000 0.449 214 T N 6.669 121.157 114.554 -0.110 0.000 2.809 214 T HA 0.571 5.090 4.350 0.282 0.000 0.284 214 T C -0.758 173.890 174.700 -0.088 0.000 0.992 214 T CA -0.386 61.665 62.100 -0.082 0.000 0.957 214 T CB 1.084 69.917 68.868 -0.058 0.000 0.942 214 T HN 0.274 nan 8.240 nan 0.000 0.439 215 L N 4.093 125.268 121.223 -0.080 0.000 2.349 215 L HA 0.658 5.167 4.340 0.282 0.000 0.278 215 L C 0.102 176.940 176.870 -0.054 0.000 0.996 215 L CA -0.635 54.150 54.840 -0.091 0.000 0.825 215 L CB 1.748 43.750 42.059 -0.095 0.000 1.243 215 L HN 0.785 nan 8.230 nan 0.000 0.412 216 T N -1.988 112.532 114.554 -0.058 0.000 2.909 216 T HA 0.494 5.013 4.350 0.282 0.000 0.299 216 T C -1.173 173.533 174.700 0.011 0.000 1.073 216 T CA -0.735 61.380 62.100 0.026 0.000 0.999 216 T CB 1.369 70.271 68.868 0.056 0.000 1.098 216 T HN 0.334 nan 8.240 nan 0.000 0.477 217 W N 1.211 122.600 121.300 0.148 0.000 2.433 217 W HA 0.566 5.395 4.660 0.281 0.000 0.315 217 W C 0.325 176.961 176.519 0.195 0.000 1.087 217 W CA -0.500 56.962 57.345 0.195 0.000 1.205 217 W CB 1.601 31.179 29.460 0.197 0.000 1.288 217 W HN 0.619 nan 8.180 nan 0.000 0.504 218 Q N 2.443 122.569 119.800 0.543 0.000 2.342 218 Q HA 0.451 4.960 4.340 0.282 0.000 0.267 218 Q C -0.574 175.526 176.000 0.167 0.000 1.038 218 Q CA -1.157 54.834 55.803 0.313 0.000 0.832 218 Q CB 2.451 31.353 28.738 0.274 0.000 1.323 218 Q HN 0.336 nan 8.270 nan 0.000 0.448 219 R N 2.288 122.737 120.500 -0.085 0.000 2.337 219 R HA 0.135 4.644 4.340 0.282 0.000 0.319 219 R C -0.860 175.326 176.300 -0.189 0.000 0.954 219 R CA -0.014 55.834 56.100 -0.420 0.000 0.840 219 R CB 0.480 30.366 30.300 -0.690 0.000 1.164 219 R HN 0.738 nan 8.270 nan 0.000 0.472 220 D N 3.160 123.486 120.400 -0.123 0.000 3.006 220 D HA -0.218 4.591 4.640 0.282 0.000 0.208 220 D C 0.730 177.027 176.300 -0.005 0.000 1.116 220 D CA 1.912 55.886 54.000 -0.043 0.000 0.998 220 D CB -0.808 39.961 40.800 -0.052 0.000 1.124 220 D HN 0.987 nan 8.370 nan 0.000 0.413 221 G N -0.452 108.356 108.800 0.013 0.000 2.316 221 G HA2 -0.231 3.898 3.960 0.282 0.000 0.203 221 G HA3 -0.231 3.898 3.960 0.282 0.000 0.203 221 G C 0.058 174.953 174.900 -0.007 0.000 0.999 221 G CA 0.268 45.375 45.100 0.013 0.000 0.649 221 G HN 0.402 nan 8.290 nan 0.000 0.489 222 E N 1.170 121.363 120.200 -0.011 0.000 2.318 222 E HA 0.529 5.048 4.350 0.282 0.000 0.265 222 E C -0.503 176.107 176.600 0.016 0.000 1.069 222 E CA -0.524 55.872 56.400 -0.007 0.000 0.893 222 E CB 1.096 30.789 29.700 -0.011 0.000 1.076 222 E HN 0.192 nan 8.360 nan 0.000 0.414 223 D N 1.177 121.590 120.400 0.022 0.000 2.277 223 D HA 0.038 4.847 4.640 0.282 0.000 0.249 223 D C -0.359 175.985 176.300 0.074 0.000 1.134 223 D CA -0.204 53.827 54.000 0.051 0.000 0.863 223 D CB 0.825 41.642 40.800 0.029 0.000 1.143 223 D HN 0.243 nan 8.370 nan 0.000 0.458 224 Q N 2.383 122.260 119.800 0.129 0.000 2.237 224 Q HA 0.073 4.582 4.340 0.282 0.000 0.252 224 Q C 1.314 177.393 176.000 0.132 0.000 0.877 224 Q CA -0.039 55.849 55.803 0.141 0.000 1.011 224 Q CB 0.399 29.264 28.738 0.212 0.000 1.118 224 Q HN 0.512 nan 8.270 nan 0.000 0.458 225 T N -0.205 114.409 114.554 0.100 0.000 2.699 225 T HA -0.271 4.249 4.350 0.282 0.000 0.268 225 T C 1.729 176.468 174.700 0.064 0.000 1.036 225 T CA 1.516 63.664 62.100 0.080 0.000 1.147 225 T CB 0.061 68.959 68.868 0.050 0.000 0.862 225 T HN 0.349 nan 8.240 nan 0.000 0.446 226 Q N 0.236 120.068 119.800 0.053 0.000 2.224 226 Q HA -0.121 4.388 4.340 0.282 0.000 0.203 226 Q C 1.345 177.369 176.000 0.040 0.000 0.970 226 Q CA 1.102 56.928 55.803 0.039 0.000 0.865 226 Q CB 0.126 28.883 28.738 0.031 0.000 0.922 226 Q HN 0.467 nan 8.270 nan 0.000 0.445 227 D N -0.795 119.638 120.400 0.055 0.000 2.417 227 D HA 0.042 4.851 4.640 0.282 0.000 0.207 227 D C -0.274 176.055 176.300 0.048 0.000 1.075 227 D CA 0.288 54.314 54.000 0.043 0.000 0.851 227 D CB 0.590 41.416 40.800 0.044 0.000 0.976 227 D HN 0.039 nan 8.370 nan 0.000 0.505 228 T N 1.494 116.101 114.554 0.089 0.000 2.761 228 T HA 0.083 4.602 4.350 0.282 0.000 0.296 228 T C 0.289 175.051 174.700 0.104 0.000 0.934 228 T CA -0.181 61.998 62.100 0.133 0.000 1.091 228 T CB 1.618 70.621 68.868 0.226 0.000 0.896 228 T HN -0.008 nan 8.240 nan 0.000 0.515 229 E N 3.302 123.574 120.200 0.120 0.000 2.129 229 E HA 0.268 4.787 4.350 0.282 0.000 0.283 229 E C -1.079 175.578 176.600 0.095 0.000 1.080 229 E CA -0.631 55.834 56.400 0.109 0.000 0.867 229 E CB 0.344 30.144 29.700 0.167 0.000 1.056 229 E HN 0.325 nan 8.360 nan 0.000 0.404 230 L N 7.036 128.240 121.223 -0.033 0.000 2.318 230 L HA 0.242 4.751 4.340 0.282 0.000 0.277 230 L C -0.600 176.095 176.870 -0.291 0.000 1.008 230 L CA -0.800 53.963 54.840 -0.128 0.000 0.846 230 L CB 1.373 43.401 42.059 -0.053 0.000 1.220 230 L HN 0.430 nan 8.230 nan 0.000 0.423 231 V N 1.495 121.045 119.914 -0.606 0.000 3.051 231 V HA 0.357 4.646 4.120 0.282 0.000 0.306 231 V C 0.471 176.353 176.094 -0.353 0.000 1.083 231 V CA -0.784 61.155 62.300 -0.602 0.000 1.104 231 V CB 0.909 32.119 31.823 -1.021 0.000 1.027 231 V HN 0.885 nan 8.190 nan 0.000 0.483 232 E N 1.731 121.789 120.200 -0.238 0.000 2.414 232 E HA 0.075 4.594 4.350 0.282 0.000 0.263 232 E C -0.066 176.473 176.600 -0.102 0.000 1.000 232 E CA -0.305 56.014 56.400 -0.136 0.000 0.914 232 E CB 0.496 30.139 29.700 -0.095 0.000 0.948 232 E HN 0.890 nan 8.360 nan 0.000 0.444 233 T N 5.656 120.190 114.554 -0.034 0.000 2.866 233 T HA 0.007 4.526 4.350 0.282 0.000 0.293 233 T C 0.098 174.853 174.700 0.091 0.000 1.005 233 T CA 0.329 62.468 62.100 0.065 0.000 1.162 233 T CB -0.023 68.897 68.868 0.086 0.000 0.968 233 T HN 0.452 nan 8.240 nan 0.000 0.530 234 R N 3.257 123.842 120.500 0.142 0.000 2.686 234 R HA 0.594 5.103 4.340 0.282 0.000 0.286 234 R C -3.289 173.107 176.300 0.160 0.000 0.969 234 R CA -2.525 53.653 56.100 0.130 0.000 0.898 234 R CB 1.525 31.859 30.300 0.057 0.000 1.183 234 R HN 0.262 nan 8.270 nan 0.000 0.456 235 P HA 0.135 nan 4.420 nan 0.000 0.285 235 P C -0.096 177.103 177.300 -0.168 0.000 1.259 235 P CA -0.311 62.677 63.100 -0.188 0.000 0.794 235 P CB 1.751 33.362 31.700 -0.148 0.000 0.940 236 A N 2.962 125.626 122.820 -0.259 0.000 2.067 236 A HA 0.315 4.804 4.320 0.282 0.000 0.217 236 A C 1.642 179.153 177.584 -0.121 0.000 1.156 236 A CA 1.313 53.264 52.037 -0.142 0.000 0.683 236 A CB -1.246 17.671 19.000 -0.140 0.000 0.808 236 A HN 0.700 nan 8.150 nan 0.000 0.455 237 G N -0.061 108.640 108.800 -0.165 0.000 2.179 237 G HA2 -0.241 3.888 3.960 0.282 0.000 0.220 237 G HA3 -0.241 3.888 3.960 0.282 0.000 0.220 237 G C 0.203 175.040 174.900 -0.105 0.000 0.990 237 G CA 0.750 45.782 45.100 -0.113 0.000 0.646 237 G HN 0.849 nan 8.290 nan 0.000 0.517 238 D N -0.532 119.793 120.400 -0.125 0.000 2.501 238 D HA 0.339 5.148 4.640 0.282 0.000 0.224 238 D C 1.135 177.373 176.300 -0.103 0.000 1.202 238 D CA 0.325 54.268 54.000 -0.095 0.000 0.829 238 D CB -0.099 40.658 40.800 -0.072 0.000 1.023 238 D HN 1.105 nan 8.370 nan 0.000 0.499 239 R N -1.437 118.977 120.500 -0.144 0.000 3.004 239 R HA -0.183 4.326 4.340 0.282 0.000 0.465 239 R C -0.859 175.358 176.300 -0.138 0.000 0.527 239 R CA 1.484 57.524 56.100 -0.100 0.000 1.419 239 R CB -2.667 27.590 30.300 -0.072 0.000 2.058 239 R HN 0.337 nan 8.270 nan 0.000 0.353 240 T N -1.983 112.390 114.554 -0.302 0.000 2.927 240 T HA 0.799 5.318 4.350 0.282 0.000 0.286 240 T C -0.205 174.054 174.700 -0.735 0.000 1.040 240 T CA -0.626 61.305 62.100 -0.281 0.000 1.010 240 T CB 1.477 70.283 68.868 -0.102 0.000 1.177 240 T HN 0.154 nan 8.240 nan 0.000 0.546 241 F N -0.240 119.427 119.950 -0.472 0.000 2.611 241 F HA 0.648 5.342 4.527 0.279 0.000 0.324 241 F C 0.310 175.559 175.800 -0.918 0.000 1.061 241 F CA -0.939 56.664 58.000 -0.662 0.000 0.954 241 F CB 2.424 40.996 39.000 -0.714 0.000 1.301 241 F HN 0.598 nan 8.300 nan 0.000 0.482 242 Q N 0.943 120.618 119.800 -0.208 0.000 2.451 242 Q HA 0.664 5.173 4.340 0.282 0.000 0.281 242 Q C -1.463 174.735 176.000 0.331 0.000 1.099 242 Q CA -1.337 54.541 55.803 0.124 0.000 0.806 242 Q CB 3.819 32.680 28.738 0.204 0.000 1.419 242 Q HN 0.517 nan 8.270 nan 0.000 0.427 243 K N 1.198 121.859 120.400 0.434 0.000 2.587 243 K HA 0.447 4.936 4.320 0.282 0.000 0.276 243 K C -2.023 174.662 176.600 0.142 0.000 0.956 243 K CA -0.586 55.812 56.287 0.185 0.000 0.857 243 K CB 1.914 34.545 32.500 0.219 0.000 1.431 243 K HN 0.772 nan 8.250 nan 0.000 0.420 244 W N 0.952 122.183 121.300 -0.115 0.000 3.083 244 W HA 0.813 5.644 4.660 0.284 0.000 0.333 244 W C -1.821 174.594 176.519 -0.173 0.000 1.217 244 W CA -1.091 56.080 57.345 -0.290 0.000 1.170 244 W CB 1.340 30.309 29.460 -0.818 0.000 1.437 244 W HN 0.669 nan 8.180 nan 0.000 0.557 245 A N 1.461 124.479 122.820 0.331 0.000 2.371 245 A HA 0.917 5.406 4.320 0.282 0.000 0.311 245 A C -1.302 176.657 177.584 0.626 0.000 1.068 245 A CA -0.609 51.660 52.037 0.386 0.000 0.744 245 A CB 1.406 20.534 19.000 0.214 0.000 1.239 245 A HN 1.314 nan 8.150 nan 0.000 0.435 246 A N 1.260 124.394 122.820 0.522 0.000 2.422 246 A HA 0.755 5.244 4.320 0.282 0.000 0.302 246 A C -0.625 176.935 177.584 -0.040 0.000 1.041 246 A CA -0.314 51.860 52.037 0.228 0.000 0.708 246 A CB 1.332 20.367 19.000 0.059 0.000 1.257 246 A HN 2.062 nan 8.150 nan 0.000 0.414 247 V N 0.135 119.788 119.914 -0.435 0.000 2.680 247 V HA 0.773 5.062 4.120 0.282 0.000 0.309 247 V C -0.232 175.588 176.094 -0.458 0.000 1.052 247 V CA -0.930 61.092 62.300 -0.464 0.000 0.908 247 V CB 1.401 32.812 31.823 -0.687 0.000 1.001 247 V HN 0.628 nan 8.190 nan 0.000 0.431 248 V N 4.690 124.420 119.914 -0.305 0.000 2.408 248 V HA 0.482 4.771 4.120 0.282 0.000 0.267 248 V C 0.319 176.217 176.094 -0.327 0.000 1.047 248 V CA -0.029 62.104 62.300 -0.279 0.000 0.937 248 V CB 1.174 32.900 31.823 -0.162 0.000 0.999 248 V HN 0.981 nan 8.190 nan 0.000 0.472 249 V N 4.307 123.977 119.914 -0.406 0.000 2.628 249 V HA 0.722 5.011 4.120 0.282 0.000 0.306 249 V C -2.751 173.230 176.094 -0.188 0.000 1.045 249 V CA -3.005 59.037 62.300 -0.429 0.000 0.905 249 V CB 1.825 33.167 31.823 -0.801 0.000 0.997 249 V HN 0.643 nan 8.190 nan 0.000 0.436 250 P HA 0.216 nan 4.420 nan 0.000 0.271 250 P C 0.025 177.328 177.300 0.006 0.000 1.220 250 P CA 0.321 63.421 63.100 0.001 0.000 0.768 250 P CB 0.527 32.258 31.700 0.051 0.000 0.848 251 S N 2.733 118.438 115.700 0.009 0.000 2.575 251 S HA 0.250 4.889 4.470 0.282 0.000 0.295 251 S C 1.648 176.270 174.600 0.038 0.000 1.267 251 S CA 1.379 59.593 58.200 0.024 0.000 1.074 251 S CB -0.726 62.474 63.200 -0.000 0.000 0.829 251 S HN 0.898 nan 8.310 nan 0.000 0.497 252 G N 3.469 112.305 108.800 0.061 0.000 2.284 252 G HA2 -0.225 3.904 3.960 0.282 0.000 0.230 252 G HA3 -0.225 3.904 3.960 0.282 0.000 0.230 252 G C 0.348 175.302 174.900 0.090 0.000 1.021 252 G CA 0.142 45.281 45.100 0.065 0.000 0.619 252 G HN 0.655 nan 8.290 nan 0.000 0.510 253 E N 0.586 120.848 120.200 0.103 0.000 2.368 253 E HA 0.259 4.778 4.350 0.282 0.000 0.188 253 E C 1.564 178.304 176.600 0.234 0.000 1.061 253 E CA 0.025 56.519 56.400 0.156 0.000 0.933 253 E CB 0.123 29.927 29.700 0.173 0.000 1.091 253 E HN 0.584 nan 8.360 nan 0.000 0.458 254 E N 0.658 120.973 120.200 0.191 0.000 2.153 254 E HA -0.182 4.337 4.350 0.282 0.000 0.194 254 E C 1.646 178.445 176.600 0.332 0.000 0.988 254 E CA 0.910 57.449 56.400 0.233 0.000 0.811 254 E CB 0.108 29.987 29.700 0.297 0.000 0.746 254 E HN 0.118 nan 8.360 nan 0.000 0.466 255 Q N -0.097 119.858 119.800 0.258 0.000 2.472 255 Q HA 0.027 4.536 4.340 0.282 0.000 0.208 255 Q C 1.565 177.684 176.000 0.199 0.000 0.958 255 Q CA 0.465 56.397 55.803 0.215 0.000 0.932 255 Q CB 0.139 28.958 28.738 0.135 0.000 1.007 255 Q HN 0.279 nan 8.270 nan 0.000 0.508 256 R N -0.775 119.856 120.500 0.218 0.000 2.235 256 R HA -0.041 4.468 4.340 0.282 0.000 0.213 256 R C -0.051 176.273 176.300 0.040 0.000 1.059 256 R CA 0.467 56.624 56.100 0.095 0.000 0.997 256 R CB 0.232 30.543 30.300 0.018 0.000 0.884 256 R HN 0.115 nan 8.270 nan 0.000 0.462 257 Y N 0.340 120.744 120.300 0.174 0.000 2.328 257 Y HA 0.184 4.903 4.550 0.282 0.000 0.337 257 Y C 0.298 176.451 175.900 0.420 0.000 1.008 257 Y CA -0.680 57.587 58.100 0.279 0.000 1.129 257 Y CB 1.769 40.312 38.460 0.138 0.000 1.185 257 Y HN -0.128 nan 8.280 nan 0.000 0.476 258 T N -0.305 114.567 114.554 0.530 0.000 2.824 258 T HA 0.436 4.955 4.350 0.282 0.000 0.282 258 T C -0.786 173.874 174.700 -0.067 0.000 0.993 258 T CA -0.832 61.392 62.100 0.207 0.000 0.967 258 T CB 1.004 69.897 68.868 0.043 0.000 0.960 258 T HN 0.740 nan 8.240 nan 0.000 0.441 259 c N 4.612 122.870 118.600 -0.571 0.000 2.350 259 c HA 0.574 5.313 4.570 0.282 0.000 0.348 259 c C -0.365 173.288 174.090 -0.727 0.000 1.260 259 c CA -0.365 55.411 56.329 -0.922 0.000 1.966 259 c CB -0.717 41.053 42.510 -1.234 0.000 2.380 259 c HN 0.987 nan 8.230 nan 0.000 0.535 260 H N 4.456 123.364 119.070 -0.269 0.000 2.589 260 H HA 0.481 5.206 4.556 0.282 0.000 0.335 260 H C -0.885 174.358 175.328 -0.142 0.000 1.019 260 H CA -0.304 55.657 56.048 -0.145 0.000 1.213 260 H CB 1.717 31.428 29.762 -0.085 0.000 1.472 260 H HN 0.517 nan 8.280 nan 0.000 0.508 261 V N 4.600 124.498 119.914 -0.027 0.000 2.378 261 V HA 0.189 4.478 4.120 0.282 0.000 0.288 261 V C 0.062 176.145 176.094 -0.017 0.000 1.016 261 V CA -0.847 61.422 62.300 -0.052 0.000 0.840 261 V CB 1.626 33.403 31.823 -0.076 0.000 0.994 261 V HN 0.721 nan 8.190 nan 0.000 0.431 262 Q N 4.544 124.329 119.800 -0.026 0.000 2.312 262 Q HA 0.681 5.190 4.340 0.282 0.000 0.263 262 Q C -1.273 174.732 176.000 0.009 0.000 0.995 262 Q CA -0.685 55.112 55.803 -0.010 0.000 0.853 262 Q CB 2.750 31.475 28.738 -0.022 0.000 1.300 262 Q HN 0.870 nan 8.270 nan 0.000 0.448 263 H N 1.731 120.750 119.070 -0.086 0.000 3.112 263 H HA 0.012 4.737 4.556 0.281 0.000 0.347 263 H C -0.157 175.152 175.328 -0.032 0.000 1.188 263 H CA 0.061 56.054 56.048 -0.090 0.000 1.240 263 H CB 1.902 31.580 29.762 -0.140 0.000 1.920 263 H HN 0.995 nan 8.280 nan 0.000 0.535 264 E N 1.978 121.926 120.200 -0.419 0.000 2.265 264 E HA -0.072 4.448 4.350 0.282 0.000 0.196 264 E C 1.253 177.870 176.600 0.029 0.000 0.996 264 E CA 1.168 57.463 56.400 -0.175 0.000 0.832 264 E CB -0.019 29.547 29.700 -0.223 0.000 0.756 264 E HN 0.619 nan 8.360 nan 0.000 0.491 265 G N 1.150 110.101 108.800 0.252 0.000 2.813 265 G HA2 0.092 4.222 3.960 0.282 0.000 0.209 265 G HA3 0.092 4.222 3.960 0.282 0.000 0.209 265 G C 0.551 175.569 174.900 0.196 0.000 1.150 265 G CA -0.351 44.914 45.100 0.276 0.000 0.785 265 G HN 0.067 nan 8.290 nan 0.000 0.535 266 L N 0.978 122.308 121.223 0.178 0.000 2.319 266 L HA 0.229 4.738 4.340 0.282 0.000 0.280 266 L C -0.980 175.933 176.870 0.071 0.000 1.099 266 L CA -1.642 53.263 54.840 0.107 0.000 0.828 266 L CB 1.758 43.870 42.059 0.089 0.000 1.150 266 L HN -0.036 nan 8.230 nan 0.000 0.442 267 P HA -0.115 nan 4.420 nan 0.000 0.215 267 P C -0.355 176.966 177.300 0.034 0.000 1.157 267 P CA 1.426 64.552 63.100 0.043 0.000 0.874 267 P CB 0.234 31.958 31.700 0.039 0.000 0.790 268 K N -1.282 119.138 120.400 0.034 0.000 2.375 268 K HA 0.432 4.921 4.320 0.282 0.000 0.249 268 K C -2.738 173.880 176.600 0.031 0.000 0.942 268 K CA -2.439 53.865 56.287 0.028 0.000 0.806 268 K CB 1.029 33.544 32.500 0.025 0.000 1.227 268 K HN -0.197 nan 8.250 nan 0.000 0.430 269 P HA 0.062 nan 4.420 nan 0.000 0.265 269 P C -0.432 176.888 177.300 0.034 0.000 1.187 269 P CA 0.103 63.221 63.100 0.030 0.000 0.766 269 P CB 0.430 32.148 31.700 0.029 0.000 0.820 270 L N 2.344 123.581 121.223 0.023 0.000 2.357 270 L HA 0.437 4.946 4.340 0.282 0.000 0.273 270 L C 0.519 177.380 176.870 -0.016 0.000 1.080 270 L CA 0.020 54.862 54.840 0.003 0.000 0.803 270 L CB 1.176 43.227 42.059 -0.013 0.000 1.174 270 L HN 0.304 nan 8.230 nan 0.000 0.443 271 T N 3.477 118.000 114.554 -0.052 0.000 2.879 271 T HA 0.661 5.180 4.350 0.282 0.000 0.290 271 T C -0.694 173.917 174.700 -0.148 0.000 0.993 271 T CA -0.406 61.588 62.100 -0.176 0.000 0.975 271 T CB 1.281 70.105 68.868 -0.074 0.000 0.981 271 T HN 0.154 nan 8.240 nan 0.000 0.439 272 L N 2.860 123.953 121.223 -0.216 0.000 2.333 272 L HA 0.758 5.267 4.340 0.282 0.000 0.263 272 L C 0.069 176.927 176.870 -0.021 0.000 1.014 272 L CA -0.879 53.906 54.840 -0.092 0.000 0.820 272 L CB 2.040 44.054 42.059 -0.076 0.000 1.352 272 L HN 0.421 nan 8.230 nan 0.000 0.421 273 R N -0.021 120.531 120.500 0.087 0.000 2.808 273 R HA 0.299 4.809 4.340 0.282 0.000 0.272 273 R C -1.505 174.964 176.300 0.281 0.000 0.995 273 R CA -0.741 55.483 56.100 0.206 0.000 0.917 273 R CB 2.085 32.469 30.300 0.141 0.000 1.217 273 R HN 0.720 nan 8.270 nan 0.000 0.471 274 W N 3.735 125.149 121.300 0.190 0.000 2.397 274 W HA 0.046 4.875 4.660 0.282 0.000 0.327 274 W C -1.134 175.428 176.519 0.073 0.000 1.421 274 W CA 0.320 57.751 57.345 0.143 0.000 1.288 274 W CB 0.662 30.206 29.460 0.140 0.000 1.312 274 W HN 0.569 nan 8.180 nan 0.000 0.559 275 E N 8.055 127.915 120.200 -0.567 0.000 2.173 275 E HA 0.189 4.708 4.350 0.282 0.000 0.249 275 E C -1.695 174.177 176.600 -1.214 0.000 0.923 275 E CA -1.637 54.346 56.400 -0.695 0.000 0.754 275 E CB 0.911 30.434 29.700 -0.296 0.000 1.177 275 E HN 0.306 nan 8.360 nan 0.000 0.430 276 P HA 0.000 nan 4.420 nan 0.000 0.216 276 P CA 0.000 62.482 63.100 -1.030 0.000 0.800 276 P CB 0.000 31.357 31.700 -0.572 0.000 0.726