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 3cdx_1_F DATA FIRST_RESID 8 DATA SEQUENCE SRIACDIDFD RDGRQAGYAR APLSRNNSGW GTVEIPITVV KNGSGPTVLL DATA SEQUENCE TGGVHGDEYE GQIAISDLAR RLRPEEVQGR VIMLPAVNMP AIQSDTRLSP DATA SEQUENCE VDGRDINRCF PGDPRGTFSQ MLAHFLDSVI LPMADISVDM HTAGHSYDST DATA SEQUENCE PSTNMHYLXD PALRARTLAA AEAFGAPHNV VXXXXXXXST FTSCVERRGI DATA SEQUENCE VSLGTELGGW GRVNIEGVRI GKRGILNVLK HMGVIEGTPE TAQRGGAAGT DATA SEQUENCE RHMMVREADA YVMAPRTGLF EPTHYVGEEV RTGETAGWIH FVEDVDTAPL DATA SEQUENCE ELLYRRDGIV WFGAGPGRVT RGDAVAVVME DYNDTW 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 8 S HA 0.000 nan 4.470 nan 0.000 0.327 8 S C 0.000 174.692 174.600 0.153 0.000 1.055 8 S CA 0.000 58.356 58.200 0.260 0.000 1.107 8 S CB 0.000 63.446 63.200 0.410 0.000 0.593 9 R N 2.045 122.600 120.500 0.092 0.000 2.235 9 R HA 0.205 4.546 4.340 0.001 0.000 0.213 9 R C 0.363 176.680 176.300 0.028 0.000 1.059 9 R CA 0.724 56.855 56.100 0.051 0.000 0.997 9 R CB -0.241 30.071 30.300 0.020 0.000 0.884 9 R HN 0.554 nan 8.270 nan 0.000 0.462 10 I N 2.101 122.671 120.570 0.001 0.000 2.436 10 I HA 0.071 4.242 4.170 0.001 0.000 0.289 10 I C 0.321 176.413 176.117 -0.042 0.000 1.083 10 I CA -0.400 60.816 61.300 -0.140 0.000 1.372 10 I CB 0.881 38.576 38.000 -0.509 0.000 1.408 10 I HN 0.054 nan 8.210 nan 0.000 0.516 11 A N 6.499 129.310 122.820 -0.014 0.000 2.331 11 A HA 0.472 4.792 4.320 0.001 0.000 0.283 11 A C -0.547 177.084 177.584 0.079 0.000 1.142 11 A CA -0.316 51.758 52.037 0.062 0.000 0.812 11 A CB 0.953 19.988 19.000 0.059 0.000 1.074 11 A HN 0.830 nan 8.150 nan 0.000 0.497 12 C N 2.397 121.795 119.300 0.163 0.000 2.516 12 C HA 0.492 4.953 4.460 0.001 0.000 0.338 12 C C 0.187 175.268 174.990 0.151 0.000 1.132 12 C CA -0.725 58.409 59.018 0.194 0.000 1.310 12 C CB 0.525 28.490 27.740 0.374 0.000 1.898 12 C HN 0.928 nan 8.230 nan 0.000 0.452 13 D N 3.014 123.465 120.400 0.086 0.000 2.348 13 D HA 0.115 4.755 4.640 0.001 0.000 0.211 13 D C 0.941 177.233 176.300 -0.014 0.000 0.998 13 D CA 0.573 54.599 54.000 0.044 0.000 0.873 13 D CB 0.149 40.968 40.800 0.031 0.000 0.925 13 D HN 0.632 nan 8.370 nan 0.000 0.524 14 I N 1.982 122.506 120.570 -0.078 0.000 2.826 14 I HA -0.129 4.042 4.170 0.001 0.000 0.295 14 I C 0.593 176.521 176.117 -0.315 0.000 1.213 14 I CA 0.382 61.503 61.300 -0.298 0.000 1.436 14 I CB 0.268 37.902 38.000 -0.611 0.000 1.348 14 I HN -0.198 nan 8.210 nan 0.000 0.570 15 D N 6.650 126.889 120.400 -0.268 0.000 2.412 15 D HA 0.171 4.811 4.640 0.001 0.000 0.224 15 D C 0.298 176.499 176.300 -0.165 0.000 1.093 15 D CA -0.306 53.619 54.000 -0.125 0.000 0.850 15 D CB 0.577 41.348 40.800 -0.048 0.000 1.046 15 D HN 0.260 nan 8.370 nan 0.000 0.507 16 F N 1.266 121.225 119.950 0.015 0.000 2.748 16 F HA 0.062 4.589 4.527 0.001 0.000 0.299 16 F C 1.705 177.507 175.800 0.004 0.000 1.154 16 F CA 0.163 58.168 58.000 0.009 0.000 1.446 16 F CB 0.360 39.363 39.000 0.004 0.000 1.112 16 F HN 0.329 nan 8.300 nan 0.000 0.584 17 D N -0.320 120.162 120.400 0.135 0.000 2.354 17 D HA -0.016 4.624 4.640 0.001 0.000 0.209 17 D C 1.061 177.384 176.300 0.039 0.000 1.015 17 D CA 0.232 54.279 54.000 0.079 0.000 0.867 17 D CB 0.006 40.844 40.800 0.063 0.000 0.933 17 D HN 0.145 nan 8.370 nan 0.000 0.520 18 R N 1.886 122.394 120.500 0.014 0.000 2.389 18 R HA 0.037 4.378 4.340 0.001 0.000 0.295 18 R C -0.448 175.849 176.300 -0.005 0.000 1.075 18 R CA -0.397 55.700 56.100 -0.005 0.000 1.005 18 R CB 0.626 30.909 30.300 -0.028 0.000 0.987 18 R HN -0.158 nan 8.270 nan 0.000 0.452 19 D N 2.156 122.555 120.400 -0.001 0.000 2.399 19 D HA 0.322 4.963 4.640 0.001 0.000 0.241 19 D C 0.763 177.057 176.300 -0.010 0.000 1.133 19 D CA 1.264 55.263 54.000 -0.002 0.000 0.890 19 D CB 1.335 42.135 40.800 0.000 0.000 1.201 19 D HN 0.809 nan 8.370 nan 0.000 0.432 20 G N 0.863 109.657 108.800 -0.010 0.000 2.447 20 G HA2 -0.116 3.845 3.960 0.001 0.000 0.220 20 G HA3 -0.116 3.845 3.960 0.001 0.000 0.220 20 G C -0.817 174.070 174.900 -0.022 0.000 1.261 20 G CA -0.686 44.405 45.100 -0.015 0.000 1.000 20 G HN 0.639 nan 8.290 nan 0.000 0.515 21 R N 0.295 120.778 120.500 -0.028 0.000 2.494 21 R HA 0.656 4.997 4.340 0.001 0.000 0.305 21 R C -0.758 175.509 176.300 -0.055 0.000 0.959 21 R CA -0.517 55.562 56.100 -0.036 0.000 0.864 21 R CB 1.141 31.425 30.300 -0.027 0.000 1.159 21 R HN 0.616 nan 8.270 nan 0.000 0.446 22 Q N 2.307 122.060 119.800 -0.079 0.000 2.310 22 Q HA 0.565 4.906 4.340 0.001 0.000 0.270 22 Q C -1.486 174.448 176.000 -0.111 0.000 1.025 22 Q CA -0.807 54.933 55.803 -0.104 0.000 0.772 22 Q CB 2.530 31.175 28.738 -0.155 0.000 1.253 22 Q HN 0.671 nan 8.270 nan 0.000 0.450 23 A N 1.773 124.527 122.820 -0.111 0.000 2.332 23 A HA 0.918 5.239 4.320 0.001 0.000 0.300 23 A C -0.330 177.131 177.584 -0.206 0.000 1.153 23 A CA -0.096 51.851 52.037 -0.150 0.000 0.764 23 A CB 1.096 20.023 19.000 -0.121 0.000 1.174 23 A HN 0.802 nan 8.150 nan 0.000 0.467 24 G N 0.466 109.088 108.800 -0.298 0.000 2.772 24 G HA2 0.618 4.578 3.960 0.001 0.000 0.284 24 G HA3 0.618 4.578 3.960 0.001 0.000 0.284 24 G C -1.735 172.817 174.900 -0.581 0.000 1.217 24 G CA -0.422 44.468 45.100 -0.349 0.000 0.831 24 G HN 0.544 nan 8.290 nan 0.000 0.523 25 Y N -0.286 120.029 120.300 0.027 0.000 2.524 25 Y HA 0.675 5.226 4.550 0.001 0.000 0.347 25 Y C 0.467 176.388 175.900 0.034 0.000 1.005 25 Y CA -0.639 57.481 58.100 0.034 0.000 1.025 25 Y CB 2.336 40.809 38.460 0.022 0.000 1.275 25 Y HN 0.730 nan 8.280 nan 0.000 0.460 26 A N 2.741 125.662 122.820 0.168 0.000 2.366 26 A HA 0.601 4.922 4.320 0.001 0.000 0.272 26 A C -0.237 177.350 177.584 0.005 0.000 1.135 26 A CA -0.682 51.368 52.037 0.021 0.000 0.804 26 A CB 0.158 19.038 19.000 -0.201 0.000 1.064 26 A HN 0.825 nan 8.150 nan 0.000 0.499 27 R N 1.953 122.441 120.500 -0.021 0.000 2.247 27 R HA 0.472 4.813 4.340 0.001 0.000 0.329 27 R C -0.375 175.905 176.300 -0.032 0.000 1.014 27 R CA -0.089 56.012 56.100 0.002 0.000 0.907 27 R CB 1.466 31.784 30.300 0.029 0.000 1.146 27 R HN 0.742 nan 8.270 nan 0.000 0.499 28 A N 5.102 127.919 122.820 -0.005 0.000 2.260 28 A HA 0.486 4.807 4.320 0.001 0.000 0.308 28 A C -2.303 175.358 177.584 0.128 0.000 1.254 28 A CA -1.979 50.065 52.037 0.012 0.000 0.874 28 A CB 0.519 19.534 19.000 0.025 0.000 1.153 28 A HN 0.350 nan 8.150 nan 0.000 0.527 29 P HA 0.245 nan 4.420 nan 0.000 0.268 29 P C -0.800 176.604 177.300 0.172 0.000 1.204 29 P CA 0.295 63.457 63.100 0.103 0.000 0.768 29 P CB 0.463 32.202 31.700 0.064 0.000 0.842 30 L N 2.364 123.646 121.223 0.098 0.000 2.518 30 L HA 0.271 4.612 4.340 0.001 0.000 0.262 30 L C -0.240 176.612 176.870 -0.029 0.000 0.982 30 L CA -0.509 54.361 54.840 0.050 0.000 0.873 30 L CB 1.360 43.387 42.059 -0.053 0.000 1.198 30 L HN 0.237 nan 8.230 nan 0.000 0.427 31 S N 4.979 120.644 115.700 -0.057 0.000 2.455 31 S HA 0.478 4.948 4.470 0.001 0.000 0.278 31 S C -0.096 174.440 174.600 -0.107 0.000 1.216 31 S CA -0.315 57.808 58.200 -0.129 0.000 1.055 31 S CB 0.149 63.243 63.200 -0.177 0.000 0.939 31 S HN 0.622 nan 8.310 nan 0.000 0.494 32 R N 3.626 124.066 120.500 -0.101 0.000 2.873 32 R HA 0.423 4.763 4.340 0.001 0.000 0.264 32 R C 0.929 177.182 176.300 -0.078 0.000 1.026 32 R CA -1.131 54.921 56.100 -0.080 0.000 1.002 32 R CB 0.434 30.697 30.300 -0.062 0.000 1.174 32 R HN 0.512 nan 8.270 nan 0.000 0.488 33 N N 1.635 120.299 118.700 -0.060 0.000 2.149 33 N HA -0.167 4.573 4.740 0.001 0.000 0.188 33 N C 0.651 176.144 175.510 -0.029 0.000 1.019 33 N CA 1.550 54.571 53.050 -0.049 0.000 0.857 33 N CB -0.156 38.310 38.487 -0.036 0.000 0.997 33 N HN 0.559 nan 8.380 nan 0.000 0.426 34 N N -1.053 117.638 118.700 -0.015 0.000 2.321 34 N HA 0.074 4.814 4.740 0.001 0.000 0.242 34 N C -0.742 174.787 175.510 0.033 0.000 1.141 34 N CA -0.137 52.920 53.050 0.012 0.000 0.864 34 N CB 0.482 38.975 38.487 0.011 0.000 1.100 34 N HN -0.174 nan 8.380 nan 0.000 0.510 35 S N -1.128 114.583 115.700 0.018 0.000 2.849 35 S HA 0.365 4.836 4.470 0.001 0.000 0.141 35 S C 0.728 175.320 174.600 -0.013 0.000 1.109 35 S CA -0.303 57.928 58.200 0.052 0.000 1.106 35 S CB -0.681 62.535 63.200 0.028 0.000 1.637 35 S HN 0.370 nan 8.310 nan 0.000 0.457 36 G N 1.286 110.032 108.800 -0.091 0.000 2.534 36 G HA2 -0.010 3.951 3.960 0.001 0.000 0.217 36 G HA3 -0.010 3.951 3.960 0.001 0.000 0.217 36 G C 0.588 175.134 174.900 -0.590 0.000 1.128 36 G CA 0.341 45.132 45.100 -0.514 0.000 0.784 36 G HN 0.692 nan 8.290 nan 0.000 0.542 37 W N 1.427 122.728 121.300 0.001 0.000 2.570 37 W HA 0.441 5.101 4.660 0.001 0.000 0.410 37 W C 0.772 177.292 176.519 0.001 0.000 0.889 37 W CA -1.419 55.928 57.345 0.004 0.000 2.386 37 W CB 0.115 29.577 29.460 0.003 0.000 1.228 37 W HN 0.114 nan 8.180 nan 0.000 0.692 38 G N 1.395 110.269 108.800 0.122 0.000 2.606 38 G HA2 0.416 4.377 3.960 0.001 0.000 0.252 38 G HA3 0.416 4.377 3.960 0.001 0.000 0.252 38 G C -0.039 174.898 174.900 0.060 0.000 1.206 38 G CA 0.327 45.471 45.100 0.074 0.000 0.861 38 G HN -0.032 nan 8.290 nan 0.000 0.561 39 T N -2.806 111.771 114.554 0.038 0.000 2.909 39 T HA 0.568 4.918 4.350 0.001 0.000 0.299 39 T C -0.912 173.794 174.700 0.009 0.000 1.073 39 T CA -0.805 61.319 62.100 0.039 0.000 0.999 39 T CB 1.780 70.669 68.868 0.035 0.000 1.098 39 T HN 1.032 nan 8.240 nan 0.000 0.477 40 V N 1.557 121.494 119.914 0.038 0.000 2.459 40 V HA 0.569 4.689 4.120 0.001 0.000 0.295 40 V C -0.648 175.465 176.094 0.033 0.000 1.029 40 V CA -0.596 61.714 62.300 0.017 0.000 0.874 40 V CB 1.342 33.174 31.823 0.014 0.000 0.985 40 V HN 1.024 nan 8.190 nan 0.000 0.438 41 E N 6.538 126.723 120.200 -0.025 0.000 2.134 41 E HA 0.461 4.812 4.350 0.001 0.000 0.278 41 E C -0.975 175.701 176.600 0.127 0.000 0.959 41 E CA -0.348 56.037 56.400 -0.025 0.000 0.783 41 E CB 2.060 31.536 29.700 -0.372 0.000 1.095 41 E HN 0.643 nan 8.360 nan 0.000 0.399 42 I N 5.473 126.170 120.570 0.210 0.000 2.328 42 I HA 0.214 4.384 4.170 0.001 0.000 0.287 42 I C -2.206 174.079 176.117 0.279 0.000 1.012 42 I CA -2.530 58.895 61.300 0.208 0.000 1.195 42 I CB 1.119 39.182 38.000 0.105 0.000 1.350 42 I HN 0.197 nan 8.210 nan 0.000 0.464 43 P HA 0.177 nan 4.420 nan 0.000 0.264 43 P C -0.690 176.621 177.300 0.017 0.000 1.193 43 P CA 0.442 63.574 63.100 0.054 0.000 0.763 43 P CB 0.427 32.168 31.700 0.069 0.000 0.810 44 I N 2.403 122.933 120.570 -0.067 0.000 2.569 44 I HA 0.326 4.497 4.170 0.001 0.000 0.290 44 I C -0.191 175.895 176.117 -0.052 0.000 1.088 44 I CA -0.454 60.859 61.300 0.022 0.000 1.047 44 I CB 2.558 40.640 38.000 0.137 0.000 1.237 44 I HN 0.109 nan 8.210 nan 0.000 0.421 45 T N 5.022 119.573 114.554 -0.005 0.000 2.841 45 T HA 0.576 4.927 4.350 0.001 0.000 0.285 45 T C -0.485 174.231 174.700 0.026 0.000 0.991 45 T CA -0.504 61.580 62.100 -0.026 0.000 0.966 45 T CB 2.248 71.099 68.868 -0.029 0.000 0.962 45 T HN 0.203 nan 8.240 nan 0.000 0.438 46 V N 3.357 123.269 119.914 -0.003 0.000 2.604 46 V HA 0.654 4.774 4.120 0.001 0.000 0.305 46 V C -0.486 175.612 176.094 0.006 0.000 1.043 46 V CA -0.783 61.540 62.300 0.038 0.000 0.888 46 V CB 2.075 33.918 31.823 0.034 0.000 0.995 46 V HN 0.698 nan 8.190 nan 0.000 0.429 47 V N 4.307 124.238 119.914 0.028 0.000 2.487 47 V HA 0.571 4.692 4.120 0.001 0.000 0.298 47 V C -0.297 175.813 176.094 0.027 0.000 1.028 47 V CA -0.726 61.583 62.300 0.015 0.000 0.860 47 V CB 1.836 33.666 31.823 0.012 0.000 0.991 47 V HN 0.881 nan 8.190 nan 0.000 0.427 48 K N 3.953 124.364 120.400 0.018 0.000 2.471 48 K HA 0.675 4.996 4.320 0.001 0.000 0.252 48 K C -1.299 175.309 176.600 0.013 0.000 0.938 48 K CA -0.552 55.750 56.287 0.024 0.000 0.796 48 K CB 1.757 34.276 32.500 0.033 0.000 1.161 48 K HN 0.764 nan 8.250 nan 0.000 0.425 49 N N 2.219 120.926 118.700 0.012 0.000 2.504 49 N HA 0.481 5.222 4.740 0.001 0.000 0.268 49 N C -0.352 175.161 175.510 0.006 0.000 1.184 49 N CA 0.795 53.849 53.050 0.007 0.000 0.875 49 N CB 1.840 40.330 38.487 0.004 0.000 1.630 49 N HN 0.793 nan 8.380 nan 0.000 0.486 50 G N 1.011 109.813 108.800 0.004 0.000 2.550 50 G HA2 -0.181 3.779 3.960 0.001 0.000 0.277 50 G HA3 -0.181 3.779 3.960 0.001 0.000 0.277 50 G C -0.849 174.052 174.900 0.002 0.000 1.190 50 G CA 0.229 45.330 45.100 0.002 0.000 0.971 50 G HN 0.907 nan 8.290 nan 0.000 0.559 51 S N 0.178 115.878 115.700 -0.000 0.000 2.571 51 S HA 0.833 5.304 4.470 0.001 0.000 0.284 51 S C 0.396 174.994 174.600 -0.004 0.000 1.128 51 S CA 0.822 59.021 58.200 -0.002 0.000 0.970 51 S CB 1.403 64.601 63.200 -0.004 0.000 1.039 51 S HN 2.357 nan 8.310 nan 0.000 0.485 52 G N 3.174 111.972 108.800 -0.004 0.000 2.333 52 G HA2 0.412 4.372 3.960 0.001 0.000 0.288 52 G HA3 0.412 4.372 3.960 0.001 0.000 0.288 52 G C -3.471 171.425 174.900 -0.005 0.000 1.286 52 G CA -0.675 44.420 45.100 -0.008 0.000 0.865 52 G HN 0.518 nan 8.290 nan 0.000 0.506 53 P HA 0.499 nan 4.420 nan 0.000 0.276 53 P C -0.559 176.744 177.300 0.004 0.000 1.261 53 P CA -0.022 63.074 63.100 -0.007 0.000 0.800 53 P CB 1.084 32.775 31.700 -0.015 0.000 1.066 54 T N 0.195 114.752 114.554 0.005 0.000 2.794 54 T HA 0.382 4.733 4.350 0.001 0.000 0.280 54 T C -0.255 174.458 174.700 0.021 0.000 0.987 54 T CA -0.372 61.737 62.100 0.015 0.000 0.993 54 T CB 0.706 69.579 68.868 0.008 0.000 0.939 54 T HN 0.078 nan 8.240 nan 0.000 0.449 55 V N 4.599 124.534 119.914 0.035 0.000 2.417 55 V HA 0.459 4.580 4.120 0.001 0.000 0.291 55 V C -0.465 175.663 176.094 0.056 0.000 1.024 55 V CA -0.894 61.435 62.300 0.048 0.000 0.861 55 V CB 1.500 33.357 31.823 0.056 0.000 0.985 55 V HN 0.650 nan 8.190 nan 0.000 0.436 56 L N 7.061 128.322 121.223 0.064 0.000 2.272 56 L HA 0.616 4.956 4.340 0.001 0.000 0.289 56 L C -0.750 176.180 176.870 0.100 0.000 1.032 56 L CA 0.111 54.998 54.840 0.079 0.000 0.810 56 L CB 1.042 43.154 42.059 0.088 0.000 1.205 56 L HN 0.543 nan 8.230 nan 0.000 0.422 57 L N 5.226 126.503 121.223 0.090 0.000 2.319 57 L HA 0.590 4.931 4.340 0.001 0.000 0.281 57 L C -0.221 176.689 176.870 0.067 0.000 1.005 57 L CA -0.529 54.366 54.840 0.091 0.000 0.828 57 L CB 1.761 43.870 42.059 0.083 0.000 1.227 57 L HN 0.699 nan 8.230 nan 0.000 0.415 58 T N -0.480 114.107 114.554 0.055 0.000 2.856 58 T HA 0.858 5.209 4.350 0.001 0.000 0.283 58 T C -0.053 174.624 174.700 -0.040 0.000 1.008 58 T CA -0.731 61.359 62.100 -0.017 0.000 0.997 58 T CB 2.348 71.143 68.868 -0.121 0.000 0.992 58 T HN 0.642 nan 8.240 nan 0.000 0.454 59 G N -0.863 107.903 108.800 -0.057 0.000 2.680 59 G HA2 0.620 4.581 3.960 0.001 0.000 0.290 59 G HA3 0.620 4.581 3.960 0.001 0.000 0.290 59 G C 0.617 175.464 174.900 -0.089 0.000 1.355 59 G CA -0.485 44.566 45.100 -0.082 0.000 0.903 59 G HN 1.777 nan 8.290 nan 0.000 0.474 60 G N -1.396 107.345 108.800 -0.098 0.000 2.198 60 G HA2 -0.199 3.762 3.960 0.001 0.000 0.260 60 G HA3 -0.199 3.762 3.960 0.001 0.000 0.260 60 G C 1.173 176.035 174.900 -0.062 0.000 1.025 60 G CA 0.774 45.849 45.100 -0.042 0.000 0.769 60 G HN 1.252 nan 8.290 nan 0.000 0.507 61 V N -0.600 119.215 119.914 -0.166 0.000 2.407 61 V HA -0.060 4.060 4.120 0.001 0.000 0.248 61 V C 1.406 177.380 176.094 -0.199 0.000 1.055 61 V CA 2.187 64.382 62.300 -0.175 0.000 1.049 61 V CB -0.355 31.346 31.823 -0.204 0.000 0.662 61 V HN 0.691 nan 8.190 nan 0.000 0.455 62 H N -1.147 117.966 119.070 0.071 0.000 2.476 62 H HA 0.458 5.015 4.556 0.001 0.000 0.328 62 H C 1.203 176.546 175.328 0.024 0.000 1.073 62 H CA 0.102 56.199 56.048 0.081 0.000 1.229 62 H CB 1.551 31.388 29.762 0.125 0.000 1.432 62 H HN 0.135 nan 8.280 nan 0.000 0.477 63 G N 1.815 110.716 108.800 0.170 0.000 2.448 63 G HA2 -0.248 3.713 3.960 0.001 0.000 0.219 63 G HA3 -0.248 3.713 3.960 0.001 0.000 0.219 63 G C 0.863 175.810 174.900 0.078 0.000 1.127 63 G CA 0.858 46.028 45.100 0.115 0.000 0.766 63 G HN 0.768 nan 8.290 nan 0.000 0.552 64 D N 0.084 120.492 120.400 0.013 0.000 2.358 64 D HA 0.070 4.711 4.640 0.001 0.000 0.224 64 D C 0.119 176.013 176.300 -0.676 0.000 1.123 64 D CA -0.217 53.651 54.000 -0.221 0.000 0.833 64 D CB -0.165 40.697 40.800 0.103 0.000 0.946 64 D HN 0.315 nan 8.370 nan 0.000 0.505 65 E N 0.267 120.226 120.200 -0.402 0.000 2.102 65 E HA 0.183 4.533 4.350 0.001 0.000 0.263 65 E C -0.285 176.154 176.600 -0.268 0.000 0.894 65 E CA -0.636 55.537 56.400 -0.378 0.000 0.746 65 E CB 0.863 30.512 29.700 -0.084 0.000 1.129 65 E HN 0.104 nan 8.360 nan 0.000 0.416 66 Y N 1.218 121.533 120.300 0.025 0.000 2.397 66 Y HA -0.017 4.533 4.550 0.001 0.000 0.292 66 Y C 1.830 177.745 175.900 0.024 0.000 1.115 66 Y CA 0.284 58.398 58.100 0.023 0.000 1.208 66 Y CB 0.016 38.487 38.460 0.017 0.000 1.046 66 Y HN 0.421 nan 8.280 nan 0.000 0.552 67 E N 0.200 120.490 120.200 0.150 0.000 2.110 67 E HA -0.110 4.241 4.350 0.001 0.000 0.193 67 E C 2.521 179.180 176.600 0.098 0.000 0.988 67 E CA 1.282 57.755 56.400 0.121 0.000 0.804 67 E CB -0.698 29.065 29.700 0.105 0.000 0.745 67 E HN 0.471 nan 8.360 nan 0.000 0.458 68 G N 0.345 109.187 108.800 0.071 0.000 2.408 68 G HA2 -0.295 3.666 3.960 0.001 0.000 0.217 68 G HA3 -0.295 3.666 3.960 0.001 0.000 0.217 68 G C 1.355 176.289 174.900 0.056 0.000 1.150 68 G CA 0.603 45.736 45.100 0.055 0.000 0.776 68 G HN 0.236 nan 8.290 nan 0.000 0.542 69 Q N -0.097 119.744 119.800 0.069 0.000 2.020 69 Q HA -0.020 4.321 4.340 0.001 0.000 0.202 69 Q C 2.587 178.632 176.000 0.074 0.000 0.982 69 Q CA 1.139 56.989 55.803 0.077 0.000 0.838 69 Q CB -0.239 28.566 28.738 0.111 0.000 0.899 69 Q HN 0.508 nan 8.270 nan 0.000 0.423 70 I N 0.936 121.556 120.570 0.084 0.000 2.099 70 I HA -0.323 3.847 4.170 0.001 0.000 0.239 70 I C 2.520 178.667 176.117 0.051 0.000 1.066 70 I CA 1.243 62.581 61.300 0.063 0.000 1.324 70 I CB -0.528 37.511 38.000 0.065 0.000 1.037 70 I HN 0.189 nan 8.210 nan 0.000 0.401 71 A N 0.837 123.691 122.820 0.057 0.000 1.877 71 A HA -0.158 4.163 4.320 0.001 0.000 0.216 71 A C 2.292 179.899 177.584 0.040 0.000 1.186 71 A CA 1.651 53.716 52.037 0.046 0.000 0.620 71 A CB -0.861 18.173 19.000 0.058 0.000 0.822 71 A HN 0.422 nan 8.150 nan 0.000 0.443 72 I N 0.455 121.053 120.570 0.047 0.000 2.353 72 I HA -0.193 3.977 4.170 0.001 0.000 0.248 72 I C 2.839 178.977 176.117 0.034 0.000 1.119 72 I CA 1.406 62.731 61.300 0.042 0.000 1.417 72 I CB -0.243 37.786 38.000 0.047 0.000 1.078 72 I HN 0.495 nan 8.210 nan 0.000 0.421 73 S N 0.136 115.858 115.700 0.036 0.000 2.383 73 S HA -0.236 4.235 4.470 0.001 0.000 0.227 73 S C 1.676 176.290 174.600 0.023 0.000 1.026 73 S CA 1.472 59.691 58.200 0.031 0.000 0.981 73 S CB -0.490 62.734 63.200 0.039 0.000 0.818 73 S HN 0.489 nan 8.310 nan 0.000 0.472 74 D N 1.314 121.728 120.400 0.024 0.000 2.084 74 D HA -0.116 4.525 4.640 0.001 0.000 0.194 74 D C 1.921 178.228 176.300 0.012 0.000 0.990 74 D CA 1.215 55.225 54.000 0.017 0.000 0.826 74 D CB -0.453 40.356 40.800 0.016 0.000 0.971 74 D HN 0.312 nan 8.370 nan 0.000 0.453 75 L N 0.416 121.646 121.223 0.013 0.000 2.079 75 L HA -0.040 4.301 4.340 0.001 0.000 0.210 75 L C 2.192 179.067 176.870 0.009 0.000 1.081 75 L CA 2.078 56.924 54.840 0.009 0.000 0.752 75 L CB -0.916 41.150 42.059 0.011 0.000 0.896 75 L HN 0.155 nan 8.230 nan 0.000 0.433 76 A N -0.661 122.166 122.820 0.011 0.000 1.933 76 A HA -0.249 4.071 4.320 0.001 0.000 0.218 76 A C 2.524 180.106 177.584 -0.003 0.000 1.175 76 A CA 1.767 53.807 52.037 0.005 0.000 0.628 76 A CB -0.625 18.377 19.000 0.004 0.000 0.814 76 A HN 0.513 nan 8.150 nan 0.000 0.444 77 R N -0.811 119.690 120.500 0.000 0.000 2.115 77 R HA 0.008 4.349 4.340 0.001 0.000 0.226 77 R C 2.003 178.302 176.300 -0.002 0.000 1.100 77 R CA 1.230 57.329 56.100 -0.002 0.000 0.980 77 R CB -0.074 30.229 30.300 0.004 0.000 0.875 77 R HN 0.484 nan 8.270 nan 0.000 0.445 78 R N -0.561 119.939 120.500 -0.000 0.000 2.279 78 R HA 0.124 4.465 4.340 0.001 0.000 0.195 78 R C -0.035 176.264 176.300 -0.002 0.000 0.905 78 R CA -0.353 55.747 56.100 -0.001 0.000 1.044 78 R CB 0.189 30.489 30.300 -0.000 0.000 1.056 78 R HN 0.041 nan 8.270 nan 0.000 0.535 79 L N 2.090 123.313 121.223 -0.001 0.000 2.410 79 L HA 0.151 4.491 4.340 0.001 0.000 0.273 79 L C -0.323 176.546 176.870 -0.001 0.000 1.152 79 L CA 0.361 55.201 54.840 0.000 0.000 0.855 79 L CB 0.515 42.577 42.059 0.004 0.000 1.129 79 L HN -0.096 nan 8.230 nan 0.000 0.463 80 R N 5.681 126.180 120.500 -0.002 0.000 2.514 80 R HA 0.369 4.709 4.340 0.001 0.000 0.301 80 R C -1.732 174.567 176.300 -0.002 0.000 0.962 80 R CA -1.620 54.478 56.100 -0.003 0.000 0.882 80 R CB 1.267 31.565 30.300 -0.003 0.000 1.143 80 R HN 0.464 nan 8.270 nan 0.000 0.452 81 P HA -0.244 nan 4.420 nan 0.000 0.218 81 P C 0.661 177.960 177.300 -0.001 0.000 1.148 81 P CA 1.270 64.369 63.100 -0.001 0.000 0.822 81 P CB 0.154 31.851 31.700 -0.004 0.000 0.784 82 E N 0.686 120.884 120.200 -0.002 0.000 2.333 82 E HA -0.200 4.151 4.350 0.001 0.000 0.198 82 E C 1.191 177.790 176.600 -0.001 0.000 1.007 82 E CA 1.016 57.415 56.400 -0.002 0.000 0.845 82 E CB -0.735 28.963 29.700 -0.003 0.000 0.766 82 E HN 0.375 nan 8.360 nan 0.000 0.507 83 E N 0.722 120.922 120.200 -0.001 0.000 2.478 83 E HA 0.089 4.440 4.350 0.001 0.000 0.194 83 E C -0.186 176.414 176.600 0.000 0.000 1.045 83 E CA -0.033 56.366 56.400 -0.001 0.000 0.868 83 E CB 0.908 30.607 29.700 -0.001 0.000 0.885 83 E HN 0.017 nan 8.360 nan 0.000 0.505 84 V N 1.972 121.886 119.914 0.002 0.000 2.459 84 V HA 0.157 4.277 4.120 0.001 0.000 0.295 84 V C -0.267 175.829 176.094 0.003 0.000 1.029 84 V CA -0.592 61.710 62.300 0.004 0.000 0.874 84 V CB 1.742 33.569 31.823 0.008 0.000 0.985 84 V HN 0.062 nan 8.190 nan 0.000 0.438 85 Q N 3.701 123.502 119.800 0.002 0.000 2.607 85 Q HA 0.625 4.966 4.340 0.001 0.000 0.247 85 Q C 0.294 176.295 176.000 0.001 0.000 1.033 85 Q CA 0.330 56.133 55.803 -0.000 0.000 0.769 85 Q CB 1.587 30.322 28.738 -0.004 0.000 1.169 85 Q HN 1.104 nan 8.270 nan 0.000 0.508 86 G N 1.466 110.269 108.800 0.006 0.000 2.292 86 G HA2 0.031 3.991 3.960 0.001 0.000 0.194 86 G HA3 0.031 3.991 3.960 0.001 0.000 0.194 86 G C -1.441 173.471 174.900 0.020 0.000 1.329 86 G CA -0.849 44.257 45.100 0.010 0.000 1.100 86 G HN 0.340 nan 8.290 nan 0.000 0.470 87 R N -0.876 119.641 120.500 0.028 0.000 2.566 87 R HA 0.618 4.958 4.340 0.001 0.000 0.271 87 R C -1.857 174.472 176.300 0.049 0.000 1.071 87 R CA -0.540 55.587 56.100 0.044 0.000 0.915 87 R CB 2.188 32.522 30.300 0.057 0.000 1.228 87 R HN 0.753 nan 8.270 nan 0.000 0.449 88 V N 5.872 125.821 119.914 0.059 0.000 2.483 88 V HA 0.498 4.618 4.120 0.001 0.000 0.297 88 V C -0.323 175.822 176.094 0.085 0.000 1.027 88 V CA -0.649 61.687 62.300 0.061 0.000 0.855 88 V CB 1.720 33.570 31.823 0.045 0.000 0.995 88 V HN 0.633 nan 8.190 nan 0.000 0.424 89 I N 5.418 126.047 120.570 0.097 0.000 2.378 89 I HA 0.561 4.731 4.170 0.001 0.000 0.291 89 I C -0.345 175.833 176.117 0.102 0.000 0.992 89 I CA -0.327 61.054 61.300 0.136 0.000 1.154 89 I CB 1.760 39.846 38.000 0.142 0.000 1.315 89 I HN 0.463 nan 8.210 nan 0.000 0.448 90 M N 7.496 127.155 119.600 0.098 0.000 2.093 90 M HA 0.412 4.893 4.480 0.001 0.000 0.297 90 M C -1.445 174.896 176.300 0.068 0.000 0.938 90 M CA -0.517 54.825 55.300 0.070 0.000 0.920 90 M CB 1.849 34.478 32.600 0.049 0.000 1.517 90 M HN 0.328 nan 8.290 nan 0.000 0.427 91 L N 6.366 127.626 121.223 0.062 0.000 2.384 91 L HA 0.399 4.739 4.340 0.001 0.000 0.261 91 L C -1.712 175.180 176.870 0.037 0.000 1.024 91 L CA -0.983 53.892 54.840 0.059 0.000 0.899 91 L CB 0.960 43.059 42.059 0.067 0.000 1.243 91 L HN 0.367 nan 8.230 nan 0.000 0.449 92 P HA 0.058 nan 4.420 nan 0.000 0.236 92 P C 0.329 177.651 177.300 0.036 0.000 1.177 92 P CA 0.428 63.550 63.100 0.037 0.000 0.773 92 P CB 0.755 32.482 31.700 0.045 0.000 0.878 93 A N -0.431 122.418 122.820 0.048 0.000 3.370 93 A HA 0.381 4.702 4.320 0.001 0.000 0.295 93 A C 0.996 178.620 177.584 0.067 0.000 1.030 93 A CA -0.281 51.793 52.037 0.063 0.000 0.883 93 A CB -0.167 18.884 19.000 0.085 0.000 1.191 93 A HN -0.173 nan 8.150 nan 0.000 0.507 94 V N 0.454 120.391 119.914 0.037 0.000 2.244 94 V HA -0.108 4.013 4.120 0.001 0.000 0.244 94 V C 1.473 177.616 176.094 0.082 0.000 1.042 94 V CA 1.951 64.276 62.300 0.043 0.000 1.006 94 V CB -0.310 31.500 31.823 -0.022 0.000 0.641 94 V HN 0.766 nan 8.190 nan 0.000 0.446 95 N N 0.679 119.425 118.700 0.077 0.000 3.298 95 N HA 0.095 4.836 4.740 0.001 0.000 0.292 95 N C 1.029 176.610 175.510 0.119 0.000 1.271 95 N CA 0.002 53.127 53.050 0.124 0.000 1.184 95 N CB 0.393 38.941 38.487 0.102 0.000 1.452 95 N HN 0.163 nan 8.380 nan 0.000 0.534 96 M N 0.934 120.611 119.600 0.128 0.000 2.108 96 M HA -0.064 4.417 4.480 0.001 0.000 0.261 96 M C -0.729 175.587 176.300 0.027 0.000 1.066 96 M CA 1.290 56.638 55.300 0.081 0.000 1.107 96 M CB -1.793 30.857 32.600 0.082 0.000 1.356 96 M HN 0.210 nan 8.290 nan 0.000 0.406 97 P HA -0.086 nan 4.420 nan 0.000 0.216 97 P C 1.193 178.479 177.300 -0.023 0.000 1.150 97 P CA 1.922 64.965 63.100 -0.095 0.000 0.837 97 P CB -0.165 31.378 31.700 -0.263 0.000 0.786 98 A N -1.055 121.782 122.820 0.027 0.000 1.968 98 A HA -0.119 4.202 4.320 0.001 0.000 0.217 98 A C 2.159 179.790 177.584 0.079 0.000 1.169 98 A CA 1.081 53.154 52.037 0.060 0.000 0.638 98 A CB -1.523 17.537 19.000 0.099 0.000 0.812 98 A HN 0.097 nan 8.150 nan 0.000 0.446 99 I N -0.214 120.406 120.570 0.083 0.000 2.163 99 I HA -0.339 3.831 4.170 0.001 0.000 0.243 99 I C 2.745 178.917 176.117 0.092 0.000 1.085 99 I CA 1.591 62.953 61.300 0.103 0.000 1.347 99 I CB -0.360 37.699 38.000 0.098 0.000 1.044 99 I HN 0.432 nan 8.210 nan 0.000 0.408 100 Q N 0.081 119.914 119.800 0.054 0.000 2.170 100 Q HA -0.170 4.171 4.340 0.001 0.000 0.203 100 Q C 2.222 178.244 176.000 0.036 0.000 0.976 100 Q CA 1.910 57.734 55.803 0.035 0.000 0.858 100 Q CB -0.202 28.538 28.738 0.004 0.000 0.907 100 Q HN 0.605 nan 8.270 nan 0.000 0.433 101 S N -0.193 115.528 115.700 0.035 0.000 2.558 101 S HA -0.024 4.446 4.470 0.001 0.000 0.217 101 S C 0.357 174.994 174.600 0.062 0.000 0.975 101 S CA 0.461 58.680 58.200 0.032 0.000 0.912 101 S CB 0.252 63.457 63.200 0.009 0.000 0.776 101 S HN 0.345 nan 8.310 nan 0.000 0.526 102 D N 1.427 121.894 120.400 0.111 0.000 2.716 102 D HA -0.141 4.500 4.640 0.001 0.000 0.239 102 D C -0.164 176.231 176.300 0.159 0.000 1.125 102 D CA 1.296 55.413 54.000 0.195 0.000 0.681 102 D CB -1.589 39.354 40.800 0.239 0.000 1.070 102 D HN 0.765 nan 8.370 nan 0.000 0.432 103 T N -3.460 111.155 114.554 0.103 0.000 2.906 103 T HA 0.536 4.887 4.350 0.001 0.000 0.295 103 T C 0.976 175.730 174.700 0.090 0.000 1.061 103 T CA -0.476 61.656 62.100 0.053 0.000 1.000 103 T CB 2.099 70.971 68.868 0.006 0.000 1.103 103 T HN 0.149 nan 8.240 nan 0.000 0.486 104 R N 0.697 121.237 120.500 0.066 0.000 2.062 104 R HA 0.116 4.457 4.340 0.001 0.000 0.231 104 R C 0.433 176.819 176.300 0.142 0.000 1.136 104 R CA 0.787 56.930 56.100 0.071 0.000 0.948 104 R CB -0.358 29.899 30.300 -0.071 0.000 0.845 104 R HN 0.689 nan 8.270 nan 0.000 0.430 105 L N 1.005 122.276 121.223 0.079 0.000 2.418 105 L HA 0.162 4.503 4.340 0.001 0.000 0.265 105 L C 0.466 177.384 176.870 0.079 0.000 1.143 105 L CA -0.486 54.407 54.840 0.087 0.000 0.809 105 L CB 1.399 43.485 42.059 0.045 0.000 1.124 105 L HN 0.081 nan 8.230 nan 0.000 0.456 106 S N 2.264 118.015 115.700 0.085 0.000 2.531 106 S HA 0.189 4.659 4.470 0.001 0.000 0.279 106 S C -1.383 173.229 174.600 0.020 0.000 1.305 106 S CA -1.230 57.007 58.200 0.061 0.000 1.058 106 S CB 0.738 63.992 63.200 0.090 0.000 0.899 106 S HN 0.431 nan 8.310 nan 0.000 0.493 107 P HA 0.018 nan 4.420 nan 0.000 0.237 107 P C 1.108 178.378 177.300 -0.050 0.000 1.178 107 P CA 0.345 63.428 63.100 -0.029 0.000 0.766 107 P CB 0.075 31.751 31.700 -0.040 0.000 0.876 108 V N 1.511 121.386 119.914 -0.066 0.000 2.426 108 V HA -0.069 4.051 4.120 0.001 0.000 0.242 108 V C 1.697 177.780 176.094 -0.018 0.000 1.036 108 V CA 2.331 64.580 62.300 -0.086 0.000 1.044 108 V CB -0.717 30.996 31.823 -0.184 0.000 0.688 108 V HN 0.240 nan 8.190 nan 0.000 0.462 109 D N -1.571 118.843 120.400 0.023 0.000 2.539 109 D HA 0.228 4.869 4.640 0.001 0.000 0.232 109 D C 1.408 177.729 176.300 0.035 0.000 1.256 109 D CA 0.612 54.634 54.000 0.038 0.000 0.810 109 D CB 0.377 41.219 40.800 0.069 0.000 1.090 109 D HN 0.414 nan 8.370 nan 0.000 0.519 110 G N 0.739 109.558 108.800 0.032 0.000 2.168 110 G HA2 -0.306 3.655 3.960 0.001 0.000 0.263 110 G HA3 -0.306 3.655 3.960 0.001 0.000 0.263 110 G C 0.178 175.105 174.900 0.046 0.000 0.977 110 G CA -0.015 45.103 45.100 0.031 0.000 0.659 110 G HN 0.324 nan 8.290 nan 0.000 0.533 111 R N 0.576 121.112 120.500 0.062 0.000 2.500 111 R HA 0.420 4.761 4.340 0.001 0.000 0.275 111 R C -0.435 175.927 176.300 0.102 0.000 1.051 111 R CA -1.028 55.115 56.100 0.072 0.000 1.088 111 R CB 0.633 30.972 30.300 0.064 0.000 1.063 111 R HN 0.243 nan 8.270 nan 0.000 0.511 112 D N 2.671 123.143 120.400 0.120 0.000 2.411 112 D HA 0.031 4.671 4.640 0.001 0.000 0.225 112 D C 1.234 177.654 176.300 0.200 0.000 1.156 112 D CA -0.194 53.923 54.000 0.194 0.000 0.874 112 D CB 0.454 41.364 40.800 0.182 0.000 1.034 112 D HN 0.524 nan 8.370 nan 0.000 0.502 113 I N 3.934 124.615 120.570 0.184 0.000 2.315 113 I HA -0.298 3.873 4.170 0.001 0.000 0.251 113 I C 1.291 177.510 176.117 0.169 0.000 1.125 113 I CA 0.964 62.313 61.300 0.082 0.000 1.392 113 I CB 0.119 38.145 38.000 0.044 0.000 1.065 113 I HN 0.214 nan 8.210 nan 0.000 0.424 114 N N 0.950 119.848 118.700 0.331 0.000 2.434 114 N HA -0.004 4.736 4.740 0.001 0.000 0.196 114 N C 0.546 176.286 175.510 0.383 0.000 1.183 114 N CA 0.370 53.698 53.050 0.465 0.000 0.849 114 N CB 0.034 38.747 38.487 0.376 0.000 0.992 114 N HN 0.259 nan 8.380 nan 0.000 0.460 115 R N -1.170 119.493 120.500 0.273 0.000 2.577 115 R HA 0.294 4.634 4.340 0.001 0.000 0.344 115 R C 0.120 176.506 176.300 0.143 0.000 1.037 115 R CA -0.037 56.183 56.100 0.199 0.000 1.102 115 R CB -0.623 29.764 30.300 0.146 0.000 1.313 115 R HN 0.175 nan 8.270 nan 0.000 0.561 116 C N 0.046 119.409 119.300 0.105 0.000 3.491 116 C HA 0.397 4.857 4.460 0.001 0.000 0.298 116 C C 0.406 175.341 174.990 -0.091 0.000 1.424 116 C CA -0.584 58.410 59.018 -0.041 0.000 1.772 116 C CB -0.667 26.982 27.740 -0.150 0.000 2.447 116 C HN 0.154 nan 8.230 nan 0.000 0.670 117 F N 2.825 122.836 119.950 0.102 0.000 2.382 117 F HA 0.302 4.830 4.527 0.001 0.000 0.331 117 F C -0.547 175.298 175.800 0.076 0.000 1.121 117 F CA -1.766 56.298 58.000 0.106 0.000 1.183 117 F CB 0.271 39.352 39.000 0.135 0.000 1.207 117 F HN 0.005 nan 8.300 nan 0.000 0.555 118 P HA 0.078 nan 4.420 nan 0.000 0.226 118 P C 0.366 177.783 177.300 0.196 0.000 1.153 118 P CA 1.235 64.501 63.100 0.276 0.000 0.777 118 P CB 0.096 31.901 31.700 0.175 0.000 0.794 119 G N 0.283 109.136 108.800 0.088 0.000 2.603 119 G HA2 -0.019 3.942 3.960 0.001 0.000 0.686 119 G HA3 -0.019 3.942 3.960 0.001 0.000 0.686 119 G C -1.875 173.061 174.900 0.059 0.000 1.286 119 G CA -0.304 44.814 45.100 0.030 0.000 0.871 119 G HN 0.362 nan 8.290 nan 0.000 0.568 120 D N 0.211 120.602 120.400 -0.015 0.000 2.602 120 D HA 0.553 5.194 4.640 0.001 0.000 0.245 120 D C -0.974 175.214 176.300 -0.188 0.000 1.325 120 D CA -1.689 52.252 54.000 -0.100 0.000 0.952 120 D CB 2.141 42.905 40.800 -0.060 0.000 1.317 120 D HN 0.121 nan 8.370 nan 0.000 0.577 121 P HA -0.071 nan 4.420 nan 0.000 0.225 121 P C 0.527 177.723 177.300 -0.172 0.000 1.148 121 P CA 0.598 63.465 63.100 -0.388 0.000 0.779 121 P CB 0.369 31.690 31.700 -0.632 0.000 0.780 122 R N -0.599 119.818 120.500 -0.138 0.000 2.393 122 R HA 0.301 4.641 4.340 0.001 0.000 0.244 122 R C 1.463 177.728 176.300 -0.058 0.000 0.920 122 R CA -0.096 55.957 56.100 -0.079 0.000 1.076 122 R CB 0.282 30.544 30.300 -0.064 0.000 1.119 122 R HN 0.148 nan 8.270 nan 0.000 0.524 123 G N 0.755 109.516 108.800 -0.065 0.000 2.510 123 G HA2 0.169 4.130 3.960 0.001 0.000 0.280 123 G HA3 0.169 4.130 3.960 0.001 0.000 0.280 123 G C 0.231 175.114 174.900 -0.028 0.000 1.386 123 G CA -0.399 44.675 45.100 -0.043 0.000 1.047 123 G HN 0.144 nan 8.290 nan 0.000 0.527 124 T N -2.655 111.894 114.554 -0.008 0.000 2.667 124 T HA 0.124 4.474 4.350 0.001 0.000 0.305 124 T C 1.281 176.008 174.700 0.045 0.000 1.022 124 T CA 0.106 62.225 62.100 0.031 0.000 0.995 124 T CB 0.451 69.347 68.868 0.046 0.000 1.026 124 T HN 0.336 nan 8.240 nan 0.000 0.527 125 F N 1.285 121.216 119.950 -0.030 0.000 2.063 125 F HA -0.213 4.314 4.527 0.001 0.000 0.298 125 F C 2.712 178.493 175.800 -0.031 0.000 1.105 125 F CA 2.546 60.529 58.000 -0.029 0.000 1.215 125 F CB -0.827 38.156 39.000 -0.028 0.000 0.972 125 F HN 0.598 nan 8.300 nan 0.000 0.483 126 S N -0.243 115.525 115.700 0.113 0.000 2.399 126 S HA -0.233 4.237 4.470 0.001 0.000 0.231 126 S C 1.794 176.305 174.600 -0.148 0.000 1.022 126 S CA 1.428 59.625 58.200 -0.005 0.000 0.983 126 S CB -0.423 62.820 63.200 0.071 0.000 0.803 126 S HN 0.562 nan 8.310 nan 0.000 0.480 127 Q N 0.518 120.252 119.800 -0.110 0.000 2.079 127 Q HA -0.015 4.326 4.340 0.001 0.000 0.200 127 Q C 2.264 178.192 176.000 -0.120 0.000 0.974 127 Q CA 1.136 56.868 55.803 -0.119 0.000 0.840 127 Q CB -0.285 28.413 28.738 -0.067 0.000 0.898 127 Q HN 0.554 nan 8.270 nan 0.000 0.430 128 M N 0.588 120.099 119.600 -0.148 0.000 2.067 128 M HA -0.194 4.286 4.480 0.001 0.000 0.260 128 M C 2.075 178.298 176.300 -0.128 0.000 1.069 128 M CA 1.331 56.552 55.300 -0.131 0.000 1.117 128 M CB -0.093 32.388 32.600 -0.199 0.000 1.334 128 M HN 0.284 nan 8.290 nan 0.000 0.407 129 L N 1.140 122.162 121.223 -0.335 0.000 2.042 129 L HA -0.096 4.244 4.340 0.001 0.000 0.210 129 L C 2.534 179.359 176.870 -0.075 0.000 1.076 129 L CA 2.363 57.049 54.840 -0.257 0.000 0.749 129 L CB -1.245 40.574 42.059 -0.400 0.000 0.893 129 L HN 0.390 nan 8.230 nan 0.000 0.432 130 A N -1.559 121.121 122.820 -0.234 0.000 1.933 130 A HA -0.278 4.043 4.320 0.001 0.000 0.218 130 A C 2.403 179.953 177.584 -0.056 0.000 1.175 130 A CA 1.670 53.419 52.037 -0.478 0.000 0.628 130 A CB -1.056 17.273 19.000 -1.118 0.000 0.814 130 A HN 0.751 nan 8.150 nan 0.000 0.444 131 H N -1.703 117.330 119.070 -0.061 0.000 2.357 131 H HA -0.157 4.399 4.556 0.001 0.000 0.301 131 H C 1.962 177.358 175.328 0.114 0.000 1.082 131 H CA 1.904 57.978 56.048 0.044 0.000 1.342 131 H CB -0.427 29.343 29.762 0.013 0.000 1.389 131 H HN 0.456 nan 8.280 nan 0.000 0.511 132 F N 1.433 121.344 119.950 -0.065 0.000 2.091 132 F HA -0.239 4.289 4.527 0.001 0.000 0.299 132 F C 2.430 178.196 175.800 -0.056 0.000 1.103 132 F CA 1.543 59.493 58.000 -0.083 0.000 1.228 132 F CB -0.621 38.364 39.000 -0.025 0.000 0.984 132 F HN 0.097 nan 8.300 nan 0.000 0.477 133 L N 0.010 121.313 121.223 0.133 0.000 2.017 133 L HA -0.218 4.122 4.340 0.001 0.000 0.208 133 L C 2.226 179.190 176.870 0.157 0.000 1.073 133 L CA 2.023 56.935 54.840 0.119 0.000 0.745 133 L CB -0.826 41.390 42.059 0.262 0.000 0.894 133 L HN 0.189 nan 8.230 nan 0.000 0.432 134 D N -1.035 119.521 120.400 0.259 0.000 2.123 134 D HA -0.147 4.494 4.640 0.001 0.000 0.200 134 D C 2.172 178.428 176.300 -0.073 0.000 0.976 134 D CA 1.347 55.443 54.000 0.160 0.000 0.831 134 D CB 0.201 41.148 40.800 0.246 0.000 0.974 134 D HN 0.076 nan 8.370 nan 0.000 0.469 135 S N -1.241 114.314 115.700 -0.242 0.000 2.377 135 S HA -0.006 4.465 4.470 0.001 0.000 0.223 135 S C 1.898 176.323 174.600 -0.292 0.000 1.030 135 S CA 0.647 58.659 58.200 -0.312 0.000 0.970 135 S CB 0.276 63.113 63.200 -0.605 0.000 0.830 135 S HN 0.156 nan 8.310 nan 0.000 0.473 136 V N 1.181 120.844 119.914 -0.419 0.000 2.627 136 V HA 0.096 4.217 4.120 0.001 0.000 0.239 136 V C 1.957 177.736 176.094 -0.524 0.000 1.077 136 V CA 0.551 62.562 62.300 -0.483 0.000 1.103 136 V CB -0.284 31.113 31.823 -0.709 0.000 0.802 136 V HN 0.309 nan 8.190 nan 0.000 0.482 137 I N 0.009 120.226 120.570 -0.587 0.000 2.188 137 I HA -0.103 4.068 4.170 0.001 0.000 0.237 137 I C 2.396 178.360 176.117 -0.255 0.000 1.073 137 I CA 1.398 62.428 61.300 -0.450 0.000 1.359 137 I CB -1.261 36.547 38.000 -0.320 0.000 1.083 137 I HN 0.281 nan 8.210 nan 0.000 0.412 138 L N 2.290 123.448 121.223 -0.108 0.000 2.051 138 L HA -0.151 4.190 4.340 0.001 0.000 0.214 138 L C -0.698 176.108 176.870 -0.108 0.000 1.076 138 L CA 2.401 57.214 54.840 -0.045 0.000 0.758 138 L CB -2.010 40.048 42.059 -0.003 0.000 0.890 138 L HN 0.108 nan 8.230 nan 0.000 0.433 139 P HA -0.119 nan 4.420 nan 0.000 0.225 139 P C 1.759 178.992 177.300 -0.112 0.000 1.148 139 P CA 1.335 64.366 63.100 -0.116 0.000 0.779 139 P CB -0.133 31.498 31.700 -0.115 0.000 0.780 140 M N -1.467 118.048 119.600 -0.142 0.000 2.557 140 M HA 0.029 4.510 4.480 0.001 0.000 0.259 140 M C 0.827 177.080 176.300 -0.078 0.000 1.086 140 M CA 0.245 55.471 55.300 -0.124 0.000 1.096 140 M CB -0.210 32.270 32.600 -0.200 0.000 1.424 140 M HN -0.143 nan 8.290 nan 0.000 0.488 141 A N 0.199 122.977 122.820 -0.069 0.000 2.304 141 A HA 0.205 4.526 4.320 0.001 0.000 0.301 141 A C 0.279 177.840 177.584 -0.037 0.000 1.132 141 A CA -0.646 51.367 52.037 -0.039 0.000 0.819 141 A CB 0.480 19.466 19.000 -0.024 0.000 1.094 141 A HN 0.241 nan 8.150 nan 0.000 0.492 142 D N 0.324 120.712 120.400 -0.021 0.000 2.338 142 D HA 0.155 4.795 4.640 0.001 0.000 0.208 142 D C -0.008 176.284 176.300 -0.013 0.000 0.997 142 D CA 1.063 55.051 54.000 -0.020 0.000 0.880 142 D CB 0.550 41.341 40.800 -0.014 0.000 0.980 142 D HN 0.521 nan 8.370 nan 0.000 0.509 143 I N -0.203 120.369 120.570 0.002 0.000 2.752 143 I HA 0.185 4.355 4.170 0.001 0.000 0.295 143 I C -1.671 174.464 176.117 0.030 0.000 1.219 143 I CA -0.508 60.802 61.300 0.016 0.000 1.030 143 I CB 2.345 40.373 38.000 0.047 0.000 1.259 143 I HN -0.285 nan 8.210 nan 0.000 0.423 144 S N 6.146 121.862 115.700 0.027 0.000 2.502 144 S HA 0.737 5.208 4.470 0.001 0.000 0.304 144 S C -1.323 173.331 174.600 0.090 0.000 1.097 144 S CA -0.458 57.784 58.200 0.069 0.000 1.045 144 S CB 1.557 64.786 63.200 0.049 0.000 1.019 144 S HN 0.435 nan 8.310 nan 0.000 0.481 145 V N 4.566 124.557 119.914 0.128 0.000 2.334 145 V HA 0.409 4.530 4.120 0.001 0.000 0.281 145 V C -0.572 175.618 176.094 0.160 0.000 1.016 145 V CA -0.741 61.643 62.300 0.139 0.000 0.832 145 V CB 1.247 33.182 31.823 0.187 0.000 0.999 145 V HN 0.922 nan 8.190 nan 0.000 0.439 146 D N 5.461 125.969 120.400 0.180 0.000 2.392 146 D HA 0.472 5.112 4.640 0.001 0.000 0.228 146 D C -0.275 176.135 176.300 0.182 0.000 1.074 146 D CA -0.244 53.881 54.000 0.207 0.000 0.838 146 D CB 1.058 42.088 40.800 0.384 0.000 1.067 146 D HN 0.414 nan 8.370 nan 0.000 0.511 147 M N 3.689 123.308 119.600 0.033 0.000 2.157 147 M HA 0.327 4.808 4.480 0.001 0.000 0.354 147 M C -0.266 175.956 176.300 -0.130 0.000 1.170 147 M CA -0.393 54.927 55.300 0.033 0.000 1.060 147 M CB 1.435 34.074 32.600 0.065 0.000 1.615 147 M HN 0.338 nan 8.290 nan 0.000 0.460 148 H N 0.470 119.589 119.070 0.082 0.000 2.949 148 H HA 0.667 5.223 4.556 0.001 0.000 0.356 148 H C -0.555 174.807 175.328 0.057 0.000 1.212 148 H CA -0.451 55.650 56.048 0.089 0.000 1.136 148 H CB 2.435 32.282 29.762 0.141 0.000 1.869 148 H HN 0.713 nan 8.280 nan 0.000 0.556 149 T N -2.810 111.834 114.554 0.150 0.000 2.778 149 T HA 0.538 4.888 4.350 0.001 0.000 0.293 149 T C 0.646 175.319 174.700 -0.046 0.000 1.144 149 T CA -0.280 61.825 62.100 0.009 0.000 1.010 149 T CB 1.336 70.166 68.868 -0.064 0.000 1.325 149 T HN 0.531 nan 8.240 nan 0.000 0.515 150 A N -0.253 122.425 122.820 -0.237 0.000 2.235 150 A HA 0.579 4.899 4.320 0.001 0.000 0.208 150 A C 1.815 179.296 177.584 -0.172 0.000 1.172 150 A CA 1.043 52.906 52.037 -0.291 0.000 0.786 150 A CB -1.791 16.840 19.000 -0.616 0.000 0.804 150 A HN 2.049 nan 8.150 nan 0.000 0.479 151 G N -0.019 108.676 108.800 -0.174 0.000 2.660 151 G HA2 -0.428 3.533 3.960 0.001 0.000 0.321 151 G HA3 -0.428 3.533 3.960 0.001 0.000 0.321 151 G C 0.648 175.412 174.900 -0.228 0.000 1.246 151 G CA 1.163 46.133 45.100 -0.217 0.000 1.000 151 G HN 0.693 nan 8.290 nan 0.000 0.550 152 H N 0.717 119.734 119.070 -0.088 0.000 2.548 152 H HA 0.385 4.941 4.556 0.001 0.000 0.265 152 H C 2.744 178.006 175.328 -0.110 0.000 0.969 152 H CA 1.124 57.141 56.048 -0.051 0.000 1.155 152 H CB 0.372 30.110 29.762 -0.040 0.000 1.394 152 H HN 0.267 nan 8.280 nan 0.000 0.570 153 S N -0.439 115.180 115.700 -0.135 0.000 2.421 153 S HA 0.083 4.553 4.470 0.001 0.000 0.224 153 S C -0.429 173.692 174.600 -0.799 0.000 1.035 153 S CA 0.619 58.540 58.200 -0.464 0.000 0.953 153 S CB 0.343 63.233 63.200 -0.517 0.000 0.810 153 S HN 0.234 nan 8.310 nan 0.000 0.497 154 Y N -0.023 120.232 120.300 -0.075 0.000 2.744 154 Y HA 0.532 5.083 4.550 0.001 0.000 0.330 154 Y C -0.760 174.958 175.900 -0.303 0.000 1.263 154 Y CA -1.888 56.117 58.100 -0.159 0.000 1.065 154 Y CB 0.542 38.751 38.460 -0.419 0.000 1.306 154 Y HN -0.162 nan 8.280 nan 0.000 0.459 155 D N 0.116 120.308 120.400 -0.347 0.000 2.268 155 D HA 0.629 5.269 4.640 0.001 0.000 0.249 155 D C -1.074 174.859 176.300 -0.612 0.000 1.008 155 D CA -0.255 53.316 54.000 -0.715 0.000 0.939 155 D CB 1.536 41.465 40.800 -1.452 0.000 1.170 155 D HN 0.511 nan 8.370 nan 0.000 0.468 156 S N -0.087 115.283 115.700 -0.551 0.000 2.536 156 S HA 0.473 4.944 4.470 0.001 0.000 0.287 156 S C -0.370 174.119 174.600 -0.184 0.000 1.101 156 S CA -0.914 57.020 58.200 -0.443 0.000 0.950 156 S CB 1.528 64.385 63.200 -0.571 0.000 1.056 156 S HN 0.300 nan 8.310 nan 0.000 0.481 157 T N 3.055 117.603 114.554 -0.009 0.000 2.832 157 T HA 0.433 4.784 4.350 0.001 0.000 0.296 157 T C -2.672 172.134 174.700 0.176 0.000 0.968 157 T CA -1.502 60.649 62.100 0.084 0.000 1.107 157 T CB -0.226 68.727 68.868 0.141 0.000 0.916 157 T HN 0.451 nan 8.240 nan 0.000 0.517 158 P HA 0.151 nan 4.420 nan 0.000 0.261 158 P C -1.032 176.391 177.300 0.206 0.000 1.183 158 P CA 0.243 63.434 63.100 0.152 0.000 0.761 158 P CB 0.312 32.082 31.700 0.117 0.000 0.785 159 S N 0.709 116.528 115.700 0.199 0.000 2.578 159 S HA 0.649 5.119 4.470 0.001 0.000 0.272 159 S C -0.549 174.071 174.600 0.033 0.000 1.145 159 S CA -0.877 57.425 58.200 0.170 0.000 0.835 159 S CB 0.973 64.352 63.200 0.298 0.000 1.104 159 S HN 0.405 nan 8.310 nan 0.000 0.458 160 T N -0.632 113.864 114.554 -0.098 0.000 2.936 160 T HA 0.826 5.177 4.350 0.001 0.000 0.282 160 T C -0.405 174.240 174.700 -0.091 0.000 1.003 160 T CA -0.604 61.363 62.100 -0.223 0.000 1.005 160 T CB 0.652 69.286 68.868 -0.389 0.000 1.097 160 T HN 1.156 nan 8.240 nan 0.000 0.532 161 N N -0.619 118.023 118.700 -0.097 0.000 2.610 161 N HA 0.704 5.445 4.740 0.001 0.000 0.264 161 N C -1.094 174.326 175.510 -0.151 0.000 1.348 161 N CA -1.109 51.880 53.050 -0.102 0.000 0.819 161 N CB 1.786 40.287 38.487 0.023 0.000 1.521 161 N HN 1.119 nan 8.380 nan 0.000 0.497 162 M N -2.349 117.122 119.600 -0.215 0.000 2.790 162 M HA 0.452 4.933 4.480 0.001 0.000 0.272 162 M C -1.916 174.193 176.300 -0.318 0.000 1.168 162 M CA -0.846 54.312 55.300 -0.238 0.000 0.829 162 M CB 1.730 34.227 32.600 -0.172 0.000 1.675 162 M HN 0.579 nan 8.290 nan 0.000 0.505 163 H N 0.122 119.141 119.070 -0.086 0.000 2.472 163 H HA 0.386 4.942 4.556 0.001 0.000 0.335 163 H C -1.612 173.615 175.328 -0.168 0.000 1.136 163 H CA -0.073 55.923 56.048 -0.087 0.000 1.264 163 H CB 1.099 30.821 29.762 -0.066 0.000 1.486 163 H HN 0.594 nan 8.280 nan 0.000 0.517 164 Y N 3.508 123.644 120.300 -0.274 0.000 2.713 164 Y HA 0.063 4.614 4.550 0.001 0.000 0.341 164 Y C -0.662 175.055 175.900 -0.304 0.000 1.167 164 Y CA 0.058 57.841 58.100 -0.529 0.000 1.503 164 Y CB -0.319 37.356 38.460 -1.308 0.000 1.199 164 Y HN 0.400 nan 8.280 nan 0.000 0.525 168 P HA -0.030 nan 4.420 nan 0.000 0.223 168 P C 1.082 178.314 177.300 -0.114 0.000 1.151 168 P CA 0.682 63.698 63.100 -0.141 0.000 0.787 168 P CB 0.384 32.033 31.700 -0.086 0.000 0.788 169 A N -0.027 122.738 122.820 -0.092 0.000 1.898 169 A HA -0.080 4.241 4.320 0.001 0.000 0.214 169 A C 2.148 179.683 177.584 -0.080 0.000 1.183 169 A CA 0.965 52.959 52.037 -0.072 0.000 0.622 169 A CB -1.419 17.547 19.000 -0.056 0.000 0.824 169 A HN 0.109 nan 8.150 nan 0.000 0.444 170 L N -0.066 121.098 121.223 -0.098 0.000 2.156 170 L HA 0.022 4.362 4.340 0.001 0.000 0.208 170 L C 2.352 179.144 176.870 -0.131 0.000 1.095 170 L CA 1.925 56.704 54.840 -0.102 0.000 0.770 170 L CB -0.894 41.102 42.059 -0.104 0.000 0.914 170 L HN 0.506 nan 8.230 nan 0.000 0.439 171 R N -0.749 119.643 120.500 -0.180 0.000 2.092 171 R HA -0.105 4.236 4.340 0.001 0.000 0.231 171 R C 2.131 178.323 176.300 -0.180 0.000 1.119 171 R CA 1.368 57.327 56.100 -0.235 0.000 0.970 171 R CB -0.179 29.908 30.300 -0.354 0.000 0.864 171 R HN 0.392 nan 8.270 nan 0.000 0.440 172 A N 0.732 123.474 122.820 -0.131 0.000 1.897 172 A HA -0.085 4.236 4.320 0.001 0.000 0.215 172 A C 2.112 179.660 177.584 -0.059 0.000 1.181 172 A CA 1.142 53.124 52.037 -0.091 0.000 0.620 172 A CB -0.349 18.614 19.000 -0.060 0.000 0.821 172 A HN 0.325 nan 8.150 nan 0.000 0.443 173 R N -0.724 119.751 120.500 -0.043 0.000 2.096 173 R HA -0.090 4.250 4.340 0.001 0.000 0.235 173 R C 2.188 178.486 176.300 -0.005 0.000 1.127 173 R CA 1.868 57.969 56.100 0.003 0.000 0.968 173 R CB -0.651 29.648 30.300 -0.001 0.000 0.861 173 R HN 0.536 nan 8.270 nan 0.000 0.440 174 T N 1.374 115.891 114.554 -0.061 0.000 2.770 174 T HA -0.034 4.316 4.350 0.001 0.000 0.263 174 T C 1.897 176.536 174.700 -0.101 0.000 1.039 174 T CA 0.862 62.914 62.100 -0.079 0.000 1.142 174 T CB -0.116 68.685 68.868 -0.112 0.000 0.868 174 T HN 0.102 nan 8.240 nan 0.000 0.435 175 L N 0.886 122.026 121.223 -0.140 0.000 2.083 175 L HA -0.094 4.247 4.340 0.001 0.000 0.209 175 L C 3.007 179.833 176.870 -0.072 0.000 1.083 175 L CA 1.176 55.921 54.840 -0.158 0.000 0.752 175 L CB -0.621 41.273 42.059 -0.275 0.000 0.899 175 L HN 0.252 nan 8.230 nan 0.000 0.433 176 A N -0.154 122.625 122.820 -0.068 0.000 1.930 176 A HA -0.131 4.190 4.320 0.001 0.000 0.217 176 A C 2.511 179.890 177.584 -0.341 0.000 1.175 176 A CA 1.615 53.599 52.037 -0.087 0.000 0.627 176 A CB -0.627 18.408 19.000 0.058 0.000 0.815 176 A HN 0.395 nan 8.150 nan 0.000 0.443 177 A N -0.198 122.460 122.820 -0.270 0.000 1.930 177 A HA 0.233 4.554 4.320 0.001 0.000 0.217 177 A C 2.469 179.966 177.584 -0.144 0.000 1.175 177 A CA 1.819 53.661 52.037 -0.324 0.000 0.627 177 A CB -0.898 18.076 19.000 -0.044 0.000 0.815 177 A HN 0.966 nan 8.150 nan 0.000 0.443 178 A N 0.136 122.911 122.820 -0.076 0.000 1.877 178 A HA -0.192 4.129 4.320 0.001 0.000 0.216 178 A C 1.899 179.489 177.584 0.010 0.000 1.186 178 A CA 1.674 53.698 52.037 -0.020 0.000 0.620 178 A CB -0.606 18.387 19.000 -0.011 0.000 0.822 178 A HN 0.623 nan 8.150 nan 0.000 0.443 179 E N -0.217 119.974 120.200 -0.015 0.000 2.085 179 E HA -0.153 4.198 4.350 0.001 0.000 0.194 179 E C 2.304 178.877 176.600 -0.046 0.000 0.994 179 E CA 1.025 57.403 56.400 -0.036 0.000 0.801 179 E CB -0.318 29.375 29.700 -0.011 0.000 0.743 179 E HN 0.629 nan 8.360 nan 0.000 0.453 180 A N 1.061 123.812 122.820 -0.115 0.000 1.877 180 A HA -0.189 4.132 4.320 0.001 0.000 0.216 180 A C 1.991 179.577 177.584 0.002 0.000 1.186 180 A CA 1.069 53.048 52.037 -0.096 0.000 0.620 180 A CB -0.862 17.985 19.000 -0.255 0.000 0.822 180 A HN 0.328 nan 8.150 nan 0.000 0.443 181 F N 0.639 120.533 119.950 -0.094 0.000 2.115 181 F HA -0.041 4.486 4.527 0.001 0.000 0.300 181 F C 1.766 177.541 175.800 -0.042 0.000 1.092 181 F CA 2.108 60.081 58.000 -0.046 0.000 1.245 181 F CB -0.222 38.758 39.000 -0.033 0.000 0.995 181 F HN 0.469 nan 8.300 nan 0.000 0.481 182 G N 0.104 109.033 108.800 0.216 0.000 2.160 182 G HA2 -0.157 3.803 3.960 0.001 0.000 0.244 182 G HA3 -0.157 3.803 3.960 0.001 0.000 0.244 182 G C 0.229 175.211 174.900 0.137 0.000 1.022 182 G CA 0.060 45.214 45.100 0.091 0.000 0.741 182 G HN 0.871 nan 8.290 nan 0.000 0.508 183 A N 0.032 123.021 122.820 0.281 0.000 2.406 183 A HA 0.694 5.014 4.320 0.001 0.000 0.243 183 A C -0.012 177.586 177.584 0.023 0.000 1.082 183 A CA -0.210 51.943 52.037 0.194 0.000 0.786 183 A CB 0.505 19.615 19.000 0.183 0.000 1.029 183 A HN 0.110 nan 8.150 nan 0.000 0.495 184 P HA -0.110 nan 4.420 nan 0.000 0.216 184 P C -0.115 176.923 177.300 -0.437 0.000 1.153 184 P CA 1.582 64.554 63.100 -0.213 0.000 0.858 184 P CB -0.020 31.583 31.700 -0.161 0.000 0.789 185 H N -3.008 116.047 119.070 -0.026 0.000 2.690 185 H HA 0.519 5.075 4.556 0.001 0.000 0.368 185 H C -0.388 174.873 175.328 -0.111 0.000 1.150 185 H CA -0.826 55.173 56.048 -0.081 0.000 1.174 185 H CB 1.100 30.819 29.762 -0.072 0.000 1.684 185 H HN -0.208 nan 8.280 nan 0.000 0.538 186 N N 1.344 120.024 118.700 -0.033 0.000 2.399 186 N HA 0.342 5.083 4.740 0.001 0.000 0.284 186 N C -1.868 173.566 175.510 -0.126 0.000 1.025 186 N CA -0.528 52.475 53.050 -0.079 0.000 0.885 186 N CB 1.384 39.843 38.487 -0.047 0.000 1.339 186 N HN 0.282 nan 8.380 nan 0.000 0.487 187 V N 3.853 123.615 119.914 -0.253 0.000 2.328 187 V HA 0.395 4.515 4.120 0.001 0.000 0.278 187 V C 0.364 176.295 176.094 -0.272 0.000 1.021 187 V CA -0.690 61.359 62.300 -0.420 0.000 0.838 187 V CB 1.032 32.224 31.823 -1.053 0.000 0.999 187 V HN 0.476 nan 8.190 nan 0.000 0.447 197 T N -0.882 113.784 114.554 0.188 0.000 2.847 197 T HA 0.637 4.988 4.350 0.001 0.000 0.279 197 T C 0.786 175.404 174.700 -0.138 0.000 0.984 197 T CA -0.548 61.654 62.100 0.171 0.000 0.988 197 T CB 0.466 69.400 68.868 0.111 0.000 1.040 197 T HN 0.101 nan 8.240 nan 0.000 0.528 198 F N 1.810 121.382 119.950 -0.629 0.000 2.102 198 F HA -0.091 4.436 4.527 0.001 0.000 0.298 198 F C 2.752 178.277 175.800 -0.458 0.000 1.105 198 F CA 2.437 59.787 58.000 -1.083 0.000 1.239 198 F CB -1.183 37.339 39.000 -0.797 0.000 0.991 198 F HN 0.826 nan 8.300 nan 0.000 0.474 199 T N -1.939 112.462 114.554 -0.254 0.000 2.881 199 T HA -0.189 4.161 4.350 0.001 0.000 0.270 199 T C 2.235 176.803 174.700 -0.220 0.000 1.068 199 T CA 1.348 63.303 62.100 -0.242 0.000 1.131 199 T CB -1.204 67.655 68.868 -0.016 0.000 0.871 199 T HN 0.430 nan 8.240 nan 0.000 0.479 200 S N 0.777 116.373 115.700 -0.172 0.000 2.382 200 S HA -0.126 4.345 4.470 0.001 0.000 0.228 200 S C 2.249 176.738 174.600 -0.185 0.000 1.027 200 S CA 0.901 59.016 58.200 -0.141 0.000 0.991 200 S CB -1.341 61.816 63.200 -0.072 0.000 0.823 200 S HN 0.701 nan 8.310 nan 0.000 0.469 201 C N 1.341 120.474 119.300 -0.278 0.000 2.446 201 C HA 0.075 4.535 4.460 0.001 0.000 0.277 201 C C 2.784 177.579 174.990 -0.326 0.000 1.275 201 C CA 0.475 59.330 59.018 -0.273 0.000 1.727 201 C CB -1.432 26.120 27.740 -0.314 0.000 2.010 201 C HN 0.529 nan 8.230 nan 0.000 0.486 202 V N 1.319 120.942 119.914 -0.485 0.000 2.287 202 V HA -0.266 3.854 4.120 0.001 0.000 0.248 202 V C 2.351 178.309 176.094 -0.226 0.000 1.053 202 V CA 2.222 64.285 62.300 -0.395 0.000 1.027 202 V CB -0.847 30.704 31.823 -0.454 0.000 0.646 202 V HN 0.609 nan 8.190 nan 0.000 0.447 203 E N -0.202 119.885 120.200 -0.189 0.000 2.047 203 E HA -0.182 4.169 4.350 0.001 0.000 0.191 203 E C 2.483 179.012 176.600 -0.119 0.000 0.987 203 E CA 1.002 57.324 56.400 -0.131 0.000 0.799 203 E CB -0.229 29.407 29.700 -0.107 0.000 0.752 203 E HN 0.494 nan 8.360 nan 0.000 0.449 204 R N 0.684 121.111 120.500 -0.121 0.000 2.117 204 R HA -0.116 4.225 4.340 0.001 0.000 0.243 204 R C 2.129 178.376 176.300 -0.088 0.000 1.143 204 R CA 1.289 57.333 56.100 -0.094 0.000 0.968 204 R CB -0.199 30.053 30.300 -0.081 0.000 0.863 204 R HN 0.093 nan 8.270 nan 0.000 0.444 205 R N -0.426 120.010 120.500 -0.107 0.000 2.323 205 R HA 0.048 4.389 4.340 0.001 0.000 0.198 205 R C 1.004 177.252 176.300 -0.086 0.000 0.988 205 R CA 0.560 56.603 56.100 -0.094 0.000 1.041 205 R CB 0.296 30.530 30.300 -0.110 0.000 0.926 205 R HN 0.408 nan 8.270 nan 0.000 0.476 206 G N 1.663 110.409 108.800 -0.090 0.000 2.160 206 G HA2 -0.280 3.680 3.960 0.001 0.000 0.251 206 G HA3 -0.280 3.680 3.960 0.001 0.000 0.251 206 G C 0.134 174.987 174.900 -0.079 0.000 1.008 206 G CA -0.050 45.002 45.100 -0.080 0.000 0.724 206 G HN 0.257 nan 8.290 nan 0.000 0.514 207 I N 0.509 121.023 120.570 -0.094 0.000 2.472 207 I HA 0.305 4.476 4.170 0.001 0.000 0.290 207 I C 1.209 177.277 176.117 -0.081 0.000 1.016 207 I CA -1.070 60.178 61.300 -0.086 0.000 1.348 207 I CB 1.553 39.491 38.000 -0.104 0.000 1.417 207 I HN -0.112 nan 8.210 nan 0.000 0.521 208 V N 4.956 124.836 119.914 -0.056 0.000 2.540 208 V HA -0.019 4.101 4.120 0.001 0.000 0.297 208 V C 0.505 176.570 176.094 -0.048 0.000 1.024 208 V CA 0.453 62.726 62.300 -0.045 0.000 1.105 208 V CB 0.821 32.636 31.823 -0.013 0.000 0.938 208 V HN 0.785 nan 8.190 nan 0.000 0.482 209 S N 6.513 122.178 115.700 -0.057 0.000 2.659 209 S HA 0.669 5.139 4.470 0.001 0.000 0.312 209 S C -0.954 173.619 174.600 -0.045 0.000 1.114 209 S CA -0.685 57.481 58.200 -0.056 0.000 1.063 209 S CB 0.546 63.696 63.200 -0.083 0.000 0.996 209 S HN 0.580 nan 8.310 nan 0.000 0.478 210 L N 4.231 125.440 121.223 -0.023 0.000 2.329 210 L HA 0.748 5.088 4.340 0.001 0.000 0.279 210 L C 0.843 177.704 176.870 -0.014 0.000 1.014 210 L CA -0.726 54.086 54.840 -0.047 0.000 0.814 210 L CB 1.926 43.952 42.059 -0.056 0.000 1.257 210 L HN 0.789 nan 8.230 nan 0.000 0.424 211 G N 0.466 109.245 108.800 -0.035 0.000 2.597 211 G HA2 0.739 4.700 3.960 0.001 0.000 0.317 211 G HA3 0.739 4.700 3.960 0.001 0.000 0.317 211 G C -0.808 174.072 174.900 -0.033 0.000 1.230 211 G CA -0.285 44.839 45.100 0.041 0.000 0.996 211 G HN 0.528 nan 8.290 nan 0.000 0.490 212 T N -2.162 112.427 114.554 0.058 0.000 2.896 212 T HA 0.697 5.048 4.350 0.001 0.000 0.297 212 T C -1.432 173.365 174.700 0.161 0.000 1.108 212 T CA -0.842 61.261 62.100 0.006 0.000 1.004 212 T CB 2.709 71.552 68.868 -0.041 0.000 1.159 212 T HN 0.298 nan 8.240 nan 0.000 0.499 213 E N 1.921 122.231 120.200 0.183 0.000 2.325 213 E HA 0.347 4.698 4.350 0.001 0.000 0.248 213 E C -0.521 176.150 176.600 0.118 0.000 0.912 213 E CA -0.359 56.154 56.400 0.190 0.000 0.782 213 E CB 1.613 31.495 29.700 0.304 0.000 1.264 213 E HN 0.662 nan 8.360 nan 0.000 0.417 214 L N 1.392 122.657 121.223 0.070 0.000 3.110 214 L HA 0.450 4.790 4.340 0.001 0.000 0.266 214 L C 0.863 177.737 176.870 0.006 0.000 1.257 214 L CA -0.196 54.682 54.840 0.064 0.000 1.038 214 L CB 0.409 42.531 42.059 0.106 0.000 1.395 214 L HN 0.686 nan 8.230 nan 0.000 0.566 215 G N -0.882 107.873 108.800 -0.074 0.000 2.286 215 G HA2 0.365 4.325 3.960 0.001 0.000 0.118 215 G HA3 0.365 4.325 3.960 0.001 0.000 0.118 215 G C -0.207 174.564 174.900 -0.215 0.000 1.267 215 G CA 0.080 45.099 45.100 -0.135 0.000 1.171 215 G HN 0.486 nan 8.290 nan 0.000 0.465 216 G N -3.569 105.145 108.800 -0.144 0.000 2.240 216 G HA2 0.404 4.364 3.960 0.001 0.000 0.199 216 G HA3 0.404 4.364 3.960 0.001 0.000 0.199 216 G C 0.070 174.992 174.900 0.035 0.000 1.342 216 G CA 0.667 45.682 45.100 -0.142 0.000 1.145 216 G HN 2.211 nan 8.290 nan 0.000 0.477 217 W N 0.314 121.531 121.300 -0.139 0.000 4.233 217 W HA -0.101 4.559 4.660 0.001 0.000 0.328 217 W C 1.906 178.352 176.519 -0.122 0.000 1.212 217 W CA 2.740 60.027 57.345 -0.097 0.000 0.752 217 W CB -1.720 27.702 29.460 -0.063 0.000 2.277 217 W HN 2.717 nan 8.180 nan 0.000 1.465 218 G N -0.085 108.661 108.800 -0.090 0.000 2.175 218 G HA2 -0.296 3.665 3.960 0.001 0.000 0.265 218 G HA3 -0.296 3.665 3.960 0.001 0.000 0.265 218 G C 0.418 175.362 174.900 0.073 0.000 0.979 218 G CA 1.295 46.179 45.100 -0.359 0.000 0.663 218 G HN 0.743 nan 8.290 nan 0.000 0.533 219 R N -1.493 119.117 120.500 0.185 0.000 2.939 219 R HA 0.818 5.158 4.340 0.001 0.000 0.254 219 R C -0.505 175.954 176.300 0.264 0.000 1.123 219 R CA -1.010 55.207 56.100 0.194 0.000 1.020 219 R CB 0.888 31.270 30.300 0.135 0.000 1.206 219 R HN 0.305 nan 8.270 nan 0.000 0.491 220 V N 1.981 121.968 119.914 0.121 0.000 2.383 220 V HA 0.295 4.415 4.120 0.001 0.000 0.275 220 V C -0.371 175.777 176.094 0.089 0.000 1.036 220 V CA -0.772 61.601 62.300 0.122 0.000 0.889 220 V CB 1.056 32.886 31.823 0.011 0.000 0.985 220 V HN 0.736 nan 8.190 nan 0.000 0.459 221 N N 4.599 123.353 118.700 0.089 0.000 2.420 221 N HA 0.306 5.046 4.740 0.001 0.000 0.249 221 N C 0.926 176.465 175.510 0.048 0.000 1.033 221 N CA -0.195 52.888 53.050 0.056 0.000 0.944 221 N CB 1.283 39.787 38.487 0.028 0.000 1.113 221 N HN 0.604 nan 8.380 nan 0.000 0.502 222 I N 1.992 122.585 120.570 0.039 0.000 2.163 222 I HA -0.233 3.938 4.170 0.001 0.000 0.243 222 I C 2.051 178.188 176.117 0.033 0.000 1.085 222 I CA 0.955 62.275 61.300 0.033 0.000 1.347 222 I CB 0.039 38.055 38.000 0.026 0.000 1.044 222 I HN 0.516 nan 8.210 nan 0.000 0.408 223 E N 0.984 121.203 120.200 0.032 0.000 2.072 223 E HA -0.148 4.203 4.350 0.001 0.000 0.191 223 E C 2.270 178.899 176.600 0.048 0.000 0.985 223 E CA 1.339 57.759 56.400 0.035 0.000 0.801 223 E CB -0.523 29.196 29.700 0.032 0.000 0.750 223 E HN 0.544 nan 8.360 nan 0.000 0.452 224 G N 0.891 109.722 108.800 0.051 0.000 2.476 224 G HA2 -0.258 3.703 3.960 0.001 0.000 0.218 224 G HA3 -0.258 3.703 3.960 0.001 0.000 0.218 224 G C 1.837 176.786 174.900 0.082 0.000 1.164 224 G CA 1.242 46.385 45.100 0.071 0.000 0.768 224 G HN 0.222 nan 8.290 nan 0.000 0.560 225 V N 0.534 120.488 119.914 0.066 0.000 2.343 225 V HA -0.153 3.968 4.120 0.001 0.000 0.247 225 V C 2.769 178.890 176.094 0.045 0.000 1.051 225 V CA 2.118 64.455 62.300 0.061 0.000 1.036 225 V CB -0.521 31.332 31.823 0.050 0.000 0.654 225 V HN 0.383 nan 8.190 nan 0.000 0.451 226 R N -0.066 120.455 120.500 0.035 0.000 2.080 226 R HA -0.176 4.165 4.340 0.001 0.000 0.236 226 R C 2.297 178.603 176.300 0.009 0.000 1.137 226 R CA 2.178 58.288 56.100 0.017 0.000 0.943 226 R CB -0.392 29.917 30.300 0.016 0.000 0.846 226 R HN 0.457 nan 8.270 nan 0.000 0.431 227 I N -0.049 120.544 120.570 0.039 0.000 2.226 227 I HA -0.193 3.978 4.170 0.001 0.000 0.245 227 I C 2.484 178.630 176.117 0.049 0.000 1.100 227 I CA 1.522 62.856 61.300 0.057 0.000 1.374 227 I CB -0.527 37.550 38.000 0.127 0.000 1.057 227 I HN 0.421 nan 8.210 nan 0.000 0.413 228 G N 0.552 109.421 108.800 0.114 0.000 2.418 228 G HA2 -0.215 3.746 3.960 0.001 0.000 0.217 228 G HA3 -0.215 3.746 3.960 0.001 0.000 0.217 228 G C 1.741 176.628 174.900 -0.021 0.000 1.158 228 G CA 0.533 45.721 45.100 0.147 0.000 0.771 228 G HN 0.284 nan 8.290 nan 0.000 0.545 229 K N -0.188 120.198 120.400 -0.023 0.000 2.026 229 K HA -0.060 4.261 4.320 0.001 0.000 0.208 229 K C 2.596 179.121 176.600 -0.124 0.000 1.048 229 K CA 1.073 57.330 56.287 -0.051 0.000 0.929 229 K CB -0.168 32.318 32.500 -0.023 0.000 0.713 229 K HN 0.157 nan 8.250 nan 0.000 0.439 230 R N 0.383 120.791 120.500 -0.153 0.000 2.096 230 R HA -0.115 4.225 4.340 0.001 0.000 0.235 230 R C 2.294 178.371 176.300 -0.371 0.000 1.127 230 R CA 1.558 57.541 56.100 -0.195 0.000 0.968 230 R CB -0.380 29.834 30.300 -0.144 0.000 0.861 230 R HN 0.303 nan 8.270 nan 0.000 0.440 231 G N 1.753 110.127 108.800 -0.711 0.000 2.421 231 G HA2 -0.254 3.706 3.960 0.001 0.000 0.216 231 G HA3 -0.254 3.706 3.960 0.001 0.000 0.216 231 G C 1.483 175.810 174.900 -0.955 0.000 1.171 231 G CA 1.094 45.215 45.100 -1.633 0.000 0.775 231 G HN 0.511 nan 8.290 nan 0.000 0.543 232 I N -1.619 118.654 120.570 -0.495 0.000 2.439 232 I HA 0.045 4.216 4.170 0.001 0.000 0.251 232 I C 2.523 178.581 176.117 -0.098 0.000 1.139 232 I CA 0.721 61.936 61.300 -0.142 0.000 1.438 232 I CB -0.332 37.664 38.000 -0.005 0.000 1.085 232 I HN 0.058 nan 8.210 nan 0.000 0.427 233 L N 1.293 122.442 121.223 -0.124 0.000 2.017 233 L HA -0.184 4.156 4.340 0.001 0.000 0.208 233 L C 2.508 179.336 176.870 -0.071 0.000 1.073 233 L CA 1.565 56.358 54.840 -0.078 0.000 0.745 233 L CB -0.947 41.066 42.059 -0.077 0.000 0.894 233 L HN 0.341 nan 8.230 nan 0.000 0.432 234 N N -0.232 118.393 118.700 -0.125 0.000 2.137 234 N HA -0.164 4.576 4.740 0.001 0.000 0.190 234 N C 1.808 177.319 175.510 0.003 0.000 1.017 234 N CA 1.191 54.194 53.050 -0.079 0.000 0.859 234 N CB -0.532 37.871 38.487 -0.140 0.000 1.002 234 N HN 0.113 nan 8.380 nan 0.000 0.428 235 V N 1.472 121.390 119.914 0.005 0.000 2.307 235 V HA -0.154 3.967 4.120 0.001 0.000 0.245 235 V C 2.374 178.535 176.094 0.112 0.000 1.045 235 V CA 1.093 63.459 62.300 0.110 0.000 1.024 235 V CB -0.535 31.375 31.823 0.145 0.000 0.651 235 V HN 0.239 nan 8.190 nan 0.000 0.449 236 L N -0.424 120.832 121.223 0.056 0.000 2.043 236 L HA -0.265 4.076 4.340 0.001 0.000 0.212 236 L C 2.587 179.478 176.870 0.036 0.000 1.075 236 L CA 1.875 56.739 54.840 0.040 0.000 0.752 236 L CB -0.671 41.400 42.059 0.020 0.000 0.891 236 L HN 0.326 nan 8.230 nan 0.000 0.432 237 K N -1.056 119.367 120.400 0.038 0.000 2.001 237 K HA -0.228 4.093 4.320 0.001 0.000 0.208 237 K C 2.146 178.779 176.600 0.055 0.000 1.048 237 K CA 1.535 57.843 56.287 0.035 0.000 0.932 237 K CB -0.394 32.121 32.500 0.026 0.000 0.715 237 K HN 0.235 nan 8.250 nan 0.000 0.437 238 H N 0.671 119.741 119.070 -0.001 0.000 2.394 238 H HA -0.087 4.470 4.556 0.001 0.000 0.297 238 H C 1.541 176.872 175.328 0.006 0.000 1.113 238 H CA 1.717 57.768 56.048 0.006 0.000 1.277 238 H CB 0.102 29.874 29.762 0.017 0.000 1.370 238 H HN 0.023 nan 8.280 nan 0.000 0.506 239 M N -0.206 119.353 119.600 -0.068 0.000 2.618 239 M HA 0.172 4.653 4.480 0.001 0.000 0.240 239 M C 1.556 177.798 176.300 -0.097 0.000 1.123 239 M CA 0.930 56.156 55.300 -0.123 0.000 1.060 239 M CB -0.825 31.768 32.600 -0.011 0.000 1.535 239 M HN 0.625 nan 8.290 nan 0.000 0.507 240 G N 0.090 108.846 108.800 -0.073 0.000 2.168 240 G HA2 -0.229 3.731 3.960 0.001 0.000 0.257 240 G HA3 -0.229 3.731 3.960 0.001 0.000 0.257 240 G C 0.909 175.794 174.900 -0.024 0.000 0.997 240 G CA 0.460 45.532 45.100 -0.046 0.000 0.708 240 G HN 0.375 nan 8.290 nan 0.000 0.520 241 V N 0.318 120.224 119.914 -0.013 0.000 2.788 241 V HA 0.278 4.399 4.120 0.001 0.000 0.251 241 V C 1.494 177.589 176.094 0.000 0.000 1.068 241 V CA 1.910 64.209 62.300 -0.003 0.000 1.090 241 V CB -0.274 31.553 31.823 0.008 0.000 0.710 241 V HN 0.785 nan 8.190 nan 0.000 0.467 242 I N -2.880 117.690 120.570 0.000 0.000 3.074 242 I HA 0.611 4.782 4.170 0.001 0.000 0.310 242 I C -0.657 175.459 176.117 -0.003 0.000 1.153 242 I CA -1.043 60.257 61.300 -0.001 0.000 0.993 242 I CB 2.239 40.239 38.000 0.000 0.000 1.237 242 I HN -0.103 nan 8.210 nan 0.000 0.443 243 E N 1.926 122.124 120.200 -0.004 0.000 2.354 243 E HA 0.590 4.941 4.350 0.001 0.000 0.269 243 E C 0.119 176.717 176.600 -0.003 0.000 1.036 243 E CA 0.418 56.816 56.400 -0.004 0.000 0.876 243 E CB 1.085 30.782 29.700 -0.005 0.000 1.009 243 E HN 1.052 nan 8.360 nan 0.000 0.416 244 G N 1.153 109.952 108.800 -0.002 0.000 2.354 244 G HA2 0.045 4.005 3.960 0.001 0.000 0.582 244 G HA3 0.045 4.005 3.960 0.001 0.000 0.582 244 G C -0.763 174.139 174.900 0.004 0.000 1.316 244 G CA -0.533 44.566 45.100 -0.002 0.000 0.995 244 G HN 0.628 nan 8.290 nan 0.000 0.573 245 T N -0.749 113.808 114.554 0.004 0.000 2.856 245 T HA 0.764 5.115 4.350 0.001 0.000 0.283 245 T C -2.732 171.972 174.700 0.007 0.000 1.008 245 T CA -1.567 60.540 62.100 0.012 0.000 0.997 245 T CB 2.082 70.957 68.868 0.011 0.000 0.992 245 T HN 0.462 nan 8.240 nan 0.000 0.454 246 P HA 0.199 nan 4.420 nan 0.000 0.265 246 P C -0.555 176.736 177.300 -0.015 0.000 1.187 246 P CA 0.036 63.134 63.100 -0.003 0.000 0.766 246 P CB 0.287 31.993 31.700 0.009 0.000 0.820 247 E N 0.747 120.927 120.200 -0.032 0.000 2.092 247 E HA 0.259 4.610 4.350 0.001 0.000 0.271 247 E C 0.271 176.847 176.600 -0.039 0.000 0.919 247 E CA -0.182 56.199 56.400 -0.032 0.000 0.760 247 E CB 0.527 30.207 29.700 -0.033 0.000 1.106 247 E HN 0.416 nan 8.360 nan 0.000 0.408 248 T N -0.326 114.210 114.554 -0.031 0.000 3.145 248 T HA 0.414 4.765 4.350 0.001 0.000 0.281 248 T C 0.616 175.296 174.700 -0.033 0.000 1.003 248 T CA -0.390 61.690 62.100 -0.032 0.000 0.901 248 T CB 0.502 69.352 68.868 -0.030 0.000 1.112 248 T HN 0.311 nan 8.240 nan 0.000 0.535 249 A N 2.092 124.895 122.820 -0.029 0.000 2.498 249 A HA 0.533 4.853 4.320 0.001 0.000 0.239 249 A C 0.270 177.836 177.584 -0.029 0.000 1.068 249 A CA -0.230 51.791 52.037 -0.028 0.000 0.766 249 A CB 0.262 19.250 19.000 -0.021 0.000 1.003 249 A HN 0.463 nan 8.150 nan 0.000 0.497 250 Q N 0.892 120.672 119.800 -0.033 0.000 2.257 250 Q HA 0.337 4.677 4.340 0.001 0.000 0.262 250 Q C 0.786 176.773 176.000 -0.022 0.000 0.997 250 Q CA -0.730 55.053 55.803 -0.034 0.000 0.873 250 Q CB 1.378 30.081 28.738 -0.058 0.000 1.312 250 Q HN 0.834 nan 8.270 nan 0.000 0.450 251 R N 0.729 121.221 120.500 -0.014 0.000 2.105 251 R HA -0.109 4.231 4.340 0.001 0.000 0.239 251 R C 1.737 178.035 176.300 -0.004 0.000 1.135 251 R CA 1.584 57.681 56.100 -0.004 0.000 0.967 251 R CB -0.355 29.948 30.300 0.004 0.000 0.861 251 R HN 0.806 nan 8.270 nan 0.000 0.442 252 G N -1.389 107.406 108.800 -0.008 0.000 2.776 252 G HA2 0.090 4.051 3.960 0.001 0.000 0.209 252 G HA3 0.090 4.051 3.960 0.001 0.000 0.209 252 G C 0.859 175.754 174.900 -0.008 0.000 1.145 252 G CA 0.663 45.761 45.100 -0.004 0.000 0.791 252 G HN 0.519 nan 8.290 nan 0.000 0.530 253 G N -0.949 107.843 108.800 -0.013 0.000 2.284 253 G HA2 0.112 4.072 3.960 0.001 0.000 0.216 253 G HA3 0.112 4.072 3.960 0.001 0.000 0.216 253 G C 0.757 175.644 174.900 -0.021 0.000 1.009 253 G CA 0.287 45.379 45.100 -0.014 0.000 0.625 253 G HN 1.363 nan 8.290 nan 0.000 0.501 254 A N 0.647 123.448 122.820 -0.032 0.000 2.507 254 A HA 0.674 4.995 4.320 0.001 0.000 0.235 254 A C 1.748 179.307 177.584 -0.041 0.000 1.070 254 A CA 1.228 53.240 52.037 -0.042 0.000 0.768 254 A CB 0.427 19.387 19.000 -0.067 0.000 1.011 254 A HN 1.861 nan 8.150 nan 0.000 0.502 255 A N 1.406 124.203 122.820 -0.039 0.000 2.072 255 A HA 0.493 4.814 4.320 0.001 0.000 0.216 255 A C 1.180 178.739 177.584 -0.042 0.000 1.156 255 A CA 1.549 53.567 52.037 -0.033 0.000 0.701 255 A CB -0.398 18.588 19.000 -0.023 0.000 0.816 255 A HN 2.023 nan 8.150 nan 0.000 0.458 256 G N -2.283 106.480 108.800 -0.062 0.000 2.634 256 G HA2 0.440 4.401 3.960 0.001 0.000 0.309 256 G HA3 0.440 4.401 3.960 0.001 0.000 0.309 256 G C -0.798 174.027 174.900 -0.125 0.000 1.299 256 G CA 0.049 45.102 45.100 -0.077 0.000 0.798 256 G HN 0.016 nan 8.290 nan 0.000 0.490 257 T N 0.502 114.963 114.554 -0.156 0.000 2.932 257 T HA 0.350 4.701 4.350 0.001 0.000 0.312 257 T C 0.466 174.963 174.700 -0.337 0.000 1.071 257 T CA 0.258 62.214 62.100 -0.239 0.000 1.128 257 T CB 0.739 69.457 68.868 -0.250 0.000 0.984 257 T HN 0.562 nan 8.240 nan 0.000 0.549 258 R N 1.855 122.163 120.500 -0.321 0.000 2.295 258 R HA 0.186 4.527 4.340 0.001 0.000 0.324 258 R C -0.479 175.698 176.300 -0.206 0.000 0.968 258 R CA -0.694 55.266 56.100 -0.235 0.000 0.837 258 R CB 0.421 30.645 30.300 -0.126 0.000 1.133 258 R HN 0.689 nan 8.270 nan 0.000 0.450 259 H N 5.190 124.254 119.070 -0.009 0.000 2.683 259 H HA 0.225 4.781 4.556 0.001 0.000 0.339 259 H C 0.276 175.629 175.328 0.041 0.000 1.081 259 H CA 0.357 56.374 56.048 -0.052 0.000 1.432 259 H CB 0.948 30.623 29.762 -0.144 0.000 1.462 259 H HN 0.413 nan 8.280 nan 0.000 0.557 260 M N 2.859 122.525 119.600 0.111 0.000 2.704 260 M HA 0.474 4.955 4.480 0.001 0.000 0.284 260 M C -0.053 176.290 176.300 0.071 0.000 1.275 260 M CA -0.774 54.562 55.300 0.060 0.000 0.811 260 M CB 2.439 34.978 32.600 -0.102 0.000 1.741 260 M HN 0.620 nan 8.290 nan 0.000 0.458 261 M N 0.162 119.770 119.600 0.014 0.000 2.520 261 M HA 0.821 5.302 4.480 0.001 0.000 0.283 261 M C -1.916 174.314 176.300 -0.116 0.000 1.237 261 M CA -0.907 54.428 55.300 0.057 0.000 0.885 261 M CB 2.428 35.174 32.600 0.243 0.000 1.727 261 M HN 0.268 nan 8.290 nan 0.000 0.468 262 V N 2.318 122.176 119.914 -0.094 0.000 2.443 262 V HA 0.555 4.676 4.120 0.001 0.000 0.293 262 V C 0.046 176.146 176.094 0.010 0.000 1.021 262 V CA -0.267 61.976 62.300 -0.095 0.000 0.848 262 V CB 1.567 33.324 31.823 -0.110 0.000 0.998 262 V HN 1.080 nan 8.190 nan 0.000 0.424 263 R N 2.080 122.543 120.500 -0.063 0.000 2.646 263 R HA 0.294 4.634 4.340 0.001 0.000 0.226 263 R C 0.101 176.369 176.300 -0.053 0.000 0.928 263 R CA 0.055 56.075 56.100 -0.135 0.000 1.010 263 R CB 0.891 30.882 30.300 -0.515 0.000 1.516 263 R HN 0.741 nan 8.270 nan 0.000 0.621 264 E N -0.522 119.669 120.200 -0.015 0.000 2.263 264 E HA 0.336 4.687 4.350 0.001 0.000 0.264 264 E C -0.199 176.487 176.600 0.143 0.000 0.923 264 E CA -0.011 56.399 56.400 0.017 0.000 0.802 264 E CB 1.816 31.492 29.700 -0.039 0.000 1.228 264 E HN 0.149 nan 8.360 nan 0.000 0.417 265 A N 1.580 124.456 122.820 0.093 0.000 1.969 265 A HA -0.182 4.139 4.320 0.001 0.000 0.218 265 A C 1.413 179.102 177.584 0.174 0.000 1.169 265 A CA 1.375 53.481 52.037 0.115 0.000 0.635 265 A CB -0.347 18.659 19.000 0.010 0.000 0.810 265 A HN 0.521 nan 8.150 nan 0.000 0.445 266 D N 0.215 120.670 120.400 0.092 0.000 2.271 266 D HA -0.120 4.521 4.640 0.001 0.000 0.207 266 D C 1.923 178.266 176.300 0.071 0.000 0.983 266 D CA 1.345 55.383 54.000 0.063 0.000 0.878 266 D CB -0.194 40.615 40.800 0.015 0.000 0.920 266 D HN 0.480 nan 8.370 nan 0.000 0.479 267 A N -0.598 122.269 122.820 0.078 0.000 2.167 267 A HA -0.062 4.259 4.320 0.001 0.000 0.214 267 A C 0.263 177.746 177.584 -0.168 0.000 1.151 267 A CA 0.227 52.222 52.037 -0.070 0.000 0.735 267 A CB -0.241 18.651 19.000 -0.179 0.000 0.802 267 A HN 0.161 nan 8.150 nan 0.000 0.467 268 Y N -0.333 119.964 120.300 -0.005 0.000 2.353 268 Y HA 0.425 4.975 4.550 0.001 0.000 0.340 268 Y C -0.025 175.858 175.900 -0.027 0.000 0.972 268 Y CA -0.751 57.337 58.100 -0.019 0.000 1.157 268 Y CB 1.325 39.767 38.460 -0.030 0.000 1.157 268 Y HN -0.118 nan 8.280 nan 0.000 0.495 269 V N 5.763 125.712 119.914 0.059 0.000 2.405 269 V HA 0.146 4.266 4.120 0.001 0.000 0.264 269 V C 0.120 176.188 176.094 -0.044 0.000 1.048 269 V CA -0.452 61.827 62.300 -0.035 0.000 0.966 269 V CB 0.095 31.826 31.823 -0.154 0.000 1.015 269 V HN 0.658 nan 8.190 nan 0.000 0.477 270 M N 4.047 123.626 119.600 -0.034 0.000 2.264 270 M HA 0.511 4.992 4.480 0.001 0.000 0.352 270 M C 0.256 176.511 176.300 -0.075 0.000 1.173 270 M CA -0.721 54.561 55.300 -0.031 0.000 1.075 270 M CB 1.339 33.938 32.600 -0.003 0.000 1.621 270 M HN 0.631 nan 8.290 nan 0.000 0.457 271 A N 5.336 128.111 122.820 -0.076 0.000 2.350 271 A HA 0.523 4.843 4.320 0.001 0.000 0.293 271 A C -1.690 175.895 177.584 0.001 0.000 1.231 271 A CA -1.070 50.928 52.037 -0.064 0.000 0.883 271 A CB -0.361 18.597 19.000 -0.070 0.000 1.133 271 A HN 0.593 nan 8.150 nan 0.000 0.533 272 P HA 0.013 nan 4.420 nan 0.000 0.225 272 P C 0.164 177.512 177.300 0.079 0.000 1.156 272 P CA 0.970 64.099 63.100 0.047 0.000 0.787 272 P CB 0.322 32.055 31.700 0.056 0.000 0.802 273 R N -1.816 118.755 120.500 0.117 0.000 2.740 273 R HA 0.406 4.747 4.340 0.001 0.000 0.273 273 R C -0.549 175.851 176.300 0.167 0.000 0.998 273 R CA -0.488 55.721 56.100 0.180 0.000 0.900 273 R CB 0.375 30.884 30.300 0.348 0.000 1.223 273 R HN -0.214 nan 8.270 nan 0.000 0.466 274 T N 1.010 115.666 114.554 0.170 0.000 2.851 274 T HA 0.574 4.925 4.350 0.001 0.000 0.298 274 T C 0.386 175.196 174.700 0.183 0.000 0.977 274 T CA 0.392 62.577 62.100 0.142 0.000 1.126 274 T CB 1.011 69.947 68.868 0.113 0.000 0.916 274 T HN 0.722 nan 8.240 nan 0.000 0.529 275 G N 1.678 110.540 108.800 0.104 0.000 2.348 275 G HA2 0.423 4.383 3.960 0.001 0.000 0.296 275 G HA3 0.423 4.383 3.960 0.001 0.000 0.296 275 G C -1.911 173.018 174.900 0.048 0.000 1.258 275 G CA -0.911 44.209 45.100 0.034 0.000 0.868 275 G HN 0.737 nan 8.290 nan 0.000 0.488 276 L N 1.149 122.388 121.223 0.026 0.000 2.277 276 L HA 0.688 5.028 4.340 0.001 0.000 0.284 276 L C -1.032 175.954 176.870 0.193 0.000 1.028 276 L CA -0.889 54.009 54.840 0.097 0.000 0.835 276 L CB 0.590 42.679 42.059 0.049 0.000 1.215 276 L HN 0.475 nan 8.230 nan 0.000 0.425 277 F N 5.223 125.221 119.950 0.079 0.000 2.411 277 F HA 0.269 4.796 4.527 0.001 0.000 0.355 277 F C 0.219 176.124 175.800 0.174 0.000 1.117 277 F CA -0.273 57.794 58.000 0.112 0.000 1.139 277 F CB 0.851 39.897 39.000 0.077 0.000 1.120 277 F HN 0.486 nan 8.300 nan 0.000 0.493 278 E N 9.203 129.124 120.200 -0.466 0.000 2.092 278 E HA 0.339 4.690 4.350 0.001 0.000 0.271 278 E C -2.676 173.444 176.600 -0.800 0.000 0.919 278 E CA -2.595 53.600 56.400 -0.342 0.000 0.760 278 E CB 1.133 30.916 29.700 0.137 0.000 1.106 278 E HN 0.298 nan 8.360 nan 0.000 0.408 279 P HA 0.055 nan 4.420 nan 0.000 0.276 279 P C 0.377 177.585 177.300 -0.153 0.000 1.244 279 P CA -0.171 62.721 63.100 -0.347 0.000 0.801 279 P CB 1.353 33.111 31.700 0.097 0.000 1.006 280 T N -3.441 111.058 114.554 -0.092 0.000 3.037 280 T HA 0.131 4.481 4.350 0.001 0.000 0.251 280 T C 0.660 175.149 174.700 -0.351 0.000 1.079 280 T CA 0.565 62.573 62.100 -0.153 0.000 1.067 280 T CB -0.287 68.505 68.868 -0.128 0.000 0.948 280 T HN 0.439 nan 8.240 nan 0.000 0.496 281 H N -0.592 118.482 119.070 0.007 0.000 2.946 281 H HA 0.508 5.065 4.556 0.001 0.000 0.365 281 H C -1.428 173.922 175.328 0.037 0.000 1.197 281 H CA -0.774 55.270 56.048 -0.007 0.000 1.131 281 H CB 1.569 31.393 29.762 0.103 0.000 1.849 281 H HN 0.053 nan 8.280 nan 0.000 0.555 282 Y N -0.207 120.260 120.300 0.277 0.000 2.602 282 Y HA 0.210 4.760 4.550 0.001 0.000 0.330 282 Y C 0.616 176.582 175.900 0.109 0.000 1.114 282 Y CA -1.121 57.089 58.100 0.184 0.000 1.182 282 Y CB 0.928 39.476 38.460 0.146 0.000 1.305 282 Y HN 0.343 nan 8.280 nan 0.000 0.502 283 V N 0.006 120.036 119.914 0.193 0.000 2.843 283 V HA 0.327 4.448 4.120 0.001 0.000 0.305 283 V C 0.985 177.131 176.094 0.087 0.000 1.120 283 V CA 0.535 62.879 62.300 0.073 0.000 1.254 283 V CB -0.171 31.613 31.823 -0.064 0.000 0.901 283 V HN 1.313 nan 8.190 nan 0.000 0.503 284 G N 2.309 111.149 108.800 0.067 0.000 2.199 284 G HA2 -0.217 3.743 3.960 0.001 0.000 0.254 284 G HA3 -0.217 3.743 3.960 0.001 0.000 0.254 284 G C 0.004 174.940 174.900 0.060 0.000 0.982 284 G CA 0.393 45.534 45.100 0.068 0.000 0.632 284 G HN 0.998 nan 8.290 nan 0.000 0.529 285 E N 0.645 120.882 120.200 0.062 0.000 2.277 285 E HA 0.462 4.813 4.350 0.001 0.000 0.274 285 E C -0.002 176.537 176.600 -0.100 0.000 1.022 285 E CA -0.577 55.849 56.400 0.043 0.000 0.853 285 E CB 1.335 31.137 29.700 0.170 0.000 1.086 285 E HN 0.381 nan 8.360 nan 0.000 0.397 286 E N 1.850 121.981 120.200 -0.115 0.000 2.338 286 E HA 0.215 4.566 4.350 0.001 0.000 0.272 286 E C -0.818 175.549 176.600 -0.388 0.000 1.029 286 E CA -0.471 55.812 56.400 -0.195 0.000 0.872 286 E CB 0.949 30.586 29.700 -0.105 0.000 1.015 286 E HN 0.308 nan 8.360 nan 0.000 0.417 287 V N -0.288 119.344 119.914 -0.469 0.000 3.102 287 V HA 0.971 5.091 4.120 0.001 0.000 0.312 287 V C -0.502 175.351 176.094 -0.401 0.000 1.135 287 V CA -0.835 61.068 62.300 -0.662 0.000 1.022 287 V CB 1.418 32.444 31.823 -1.328 0.000 1.056 287 V HN 0.746 nan 8.190 nan 0.000 0.436 288 R N 0.089 120.412 120.500 -0.296 0.000 2.750 288 R HA 0.793 5.133 4.340 0.001 0.000 0.281 288 R C 0.096 176.368 176.300 -0.045 0.000 0.972 288 R CA -0.154 55.868 56.100 -0.131 0.000 0.912 288 R CB 0.812 31.071 30.300 -0.067 0.000 1.187 288 R HN 1.061 nan 8.270 nan 0.000 0.464 289 T N 1.102 115.644 114.554 -0.020 0.000 2.946 289 T HA 0.376 4.726 4.350 0.001 0.000 0.311 289 T C 1.641 176.369 174.700 0.046 0.000 1.063 289 T CA 1.718 63.835 62.100 0.027 0.000 1.139 289 T CB 0.707 69.578 68.868 0.004 0.000 0.994 289 T HN 1.944 nan 8.240 nan 0.000 0.547 290 G N 2.276 111.117 108.800 0.068 0.000 2.212 290 G HA2 -0.292 3.668 3.960 0.001 0.000 0.266 290 G HA3 -0.292 3.668 3.960 0.001 0.000 0.266 290 G C 0.100 175.043 174.900 0.071 0.000 0.978 290 G CA 0.637 45.769 45.100 0.054 0.000 0.632 290 G HN 1.028 nan 8.290 nan 0.000 0.537 291 E N 0.841 121.115 120.200 0.124 0.000 2.373 291 E HA 0.524 4.875 4.350 0.001 0.000 0.263 291 E C 0.014 176.706 176.600 0.153 0.000 1.073 291 E CA -0.004 56.485 56.400 0.149 0.000 0.894 291 E CB 0.504 30.300 29.700 0.161 0.000 1.008 291 E HN 0.071 nan 8.360 nan 0.000 0.420 292 T N 2.371 116.954 114.554 0.048 0.000 2.853 292 T HA 0.214 4.565 4.350 0.001 0.000 0.298 292 T C 0.763 175.357 174.700 -0.177 0.000 0.978 292 T CA 0.246 62.250 62.100 -0.159 0.000 1.152 292 T CB 1.091 69.791 68.868 -0.281 0.000 0.914 292 T HN 0.633 nan 8.240 nan 0.000 0.539 293 A N 2.957 125.500 122.820 -0.462 0.000 2.044 293 A HA 0.643 4.963 4.320 0.001 0.000 0.213 293 A C 1.288 178.722 177.584 -0.250 0.000 1.169 293 A CA 0.793 52.467 52.037 -0.605 0.000 0.724 293 A CB -0.129 18.245 19.000 -1.042 0.000 0.840 293 A HN 1.157 nan 8.150 nan 0.000 0.463 294 G N -2.648 105.825 108.800 -0.544 0.000 2.350 294 G HA2 0.320 4.280 3.960 0.001 0.000 0.276 294 G HA3 0.320 4.280 3.960 0.001 0.000 0.276 294 G C -1.796 172.602 174.900 -0.837 0.000 1.313 294 G CA -0.559 44.055 45.100 -0.810 0.000 0.903 294 G HN 0.370 nan 8.290 nan 0.000 0.490 295 W N -0.087 121.048 121.300 -0.275 0.000 3.129 295 W HA 0.543 5.204 4.660 0.001 0.000 0.333 295 W C -0.645 175.747 176.519 -0.212 0.000 1.141 295 W CA -0.847 56.357 57.345 -0.234 0.000 1.224 295 W CB 1.871 31.065 29.460 -0.443 0.000 1.393 295 W HN 0.390 nan 8.180 nan 0.000 0.499 296 I N 3.881 124.487 120.570 0.060 0.000 2.301 296 I HA 0.097 4.268 4.170 0.001 0.000 0.292 296 I C 0.608 176.394 176.117 -0.552 0.000 1.046 296 I CA -0.384 60.849 61.300 -0.113 0.000 1.282 296 I CB 0.392 38.323 38.000 -0.115 0.000 1.409 296 I HN 0.192 nan 8.210 nan 0.000 0.484 297 H N 6.514 125.369 119.070 -0.357 0.000 2.525 297 H HA 0.222 4.779 4.556 0.001 0.000 0.339 297 H C -0.784 174.199 175.328 -0.576 0.000 1.109 297 H CA -0.048 55.772 56.048 -0.381 0.000 1.352 297 H CB 1.159 30.828 29.762 -0.155 0.000 1.461 297 H HN 0.380 nan 8.280 nan 0.000 0.533 298 F N 2.043 122.090 119.950 0.162 0.000 2.387 298 F HA 0.063 4.591 4.527 0.001 0.000 0.332 298 F C 1.500 177.350 175.800 0.083 0.000 1.174 298 F CA -0.614 57.448 58.000 0.104 0.000 1.257 298 F CB 0.214 39.257 39.000 0.071 0.000 1.569 298 F HN 0.346 nan 8.300 nan 0.000 0.554 299 V N -1.300 118.712 119.914 0.164 0.000 3.141 299 V HA -0.125 3.996 4.120 0.001 0.000 0.265 299 V C 1.872 178.022 176.094 0.092 0.000 1.126 299 V CA 1.575 63.934 62.300 0.098 0.000 1.141 299 V CB -0.468 31.376 31.823 0.036 0.000 0.743 299 V HN 0.640 nan 8.190 nan 0.000 0.492 300 E N 0.671 120.943 120.200 0.121 0.000 2.358 300 E HA -0.057 4.294 4.350 0.001 0.000 0.195 300 E C -0.326 176.323 176.600 0.081 0.000 1.010 300 E CA 0.545 57.000 56.400 0.092 0.000 0.856 300 E CB -0.260 29.500 29.700 0.100 0.000 0.795 300 E HN 0.646 nan 8.360 nan 0.000 0.504 301 D N 1.525 121.989 120.400 0.107 0.000 2.185 301 D HA 0.232 4.873 4.640 0.001 0.000 0.247 301 D C 0.107 176.450 176.300 0.071 0.000 1.027 301 D CA -0.647 53.401 54.000 0.080 0.000 0.861 301 D CB 2.341 43.194 40.800 0.090 0.000 1.202 301 D HN 0.023 nan 8.370 nan 0.000 0.453 302 V N -0.473 119.468 119.914 0.046 0.000 3.133 302 V HA 0.297 4.418 4.120 0.001 0.000 0.305 302 V C 0.641 176.759 176.094 0.040 0.000 1.084 302 V CA -0.421 61.902 62.300 0.038 0.000 1.089 302 V CB 0.915 32.751 31.823 0.023 0.000 1.073 302 V HN 0.600 nan 8.190 nan 0.000 0.477 303 D N -0.856 119.566 120.400 0.036 0.000 2.975 303 D HA -0.198 4.443 4.640 0.001 0.000 0.168 303 D C 0.782 177.111 176.300 0.049 0.000 1.704 303 D CA 2.298 56.318 54.000 0.033 0.000 1.953 303 D CB -1.743 39.069 40.800 0.021 0.000 1.364 303 D HN 0.926 nan 8.370 nan 0.000 0.409 304 T N 1.555 116.150 114.554 0.068 0.000 2.867 304 T HA 0.404 4.755 4.350 0.001 0.000 0.297 304 T C 0.624 175.412 174.700 0.146 0.000 0.989 304 T CA 0.491 62.648 62.100 0.095 0.000 1.159 304 T CB 1.108 70.033 68.868 0.095 0.000 0.928 304 T HN 0.409 nan 8.240 nan 0.000 0.538 305 A N 6.269 129.165 122.820 0.128 0.000 2.425 305 A HA 0.506 4.827 4.320 0.001 0.000 0.249 305 A C -1.680 176.034 177.584 0.217 0.000 1.084 305 A CA -1.379 50.733 52.037 0.126 0.000 0.781 305 A CB -0.244 18.810 19.000 0.091 0.000 1.019 305 A HN 0.592 nan 8.150 nan 0.000 0.490 306 P HA 0.212 nan 4.420 nan 0.000 0.272 306 P C -0.675 176.729 177.300 0.173 0.000 1.223 306 P CA -0.376 62.724 63.100 -0.000 0.000 0.784 306 P CB 0.537 31.977 31.700 -0.434 0.000 0.923 307 L N 1.618 122.955 121.223 0.189 0.000 2.278 307 L HA 0.246 4.586 4.340 0.001 0.000 0.287 307 L C 0.449 177.413 176.870 0.156 0.000 1.072 307 L CA -0.247 54.736 54.840 0.237 0.000 0.819 307 L CB -0.266 41.986 42.059 0.323 0.000 1.176 307 L HN 0.380 nan 8.230 nan 0.000 0.435 308 E N 5.012 125.297 120.200 0.141 0.000 2.338 308 E HA 0.332 4.682 4.350 0.001 0.000 0.272 308 E C -1.309 175.234 176.600 -0.094 0.000 1.029 308 E CA -0.406 55.960 56.400 -0.056 0.000 0.872 308 E CB 0.668 30.359 29.700 -0.014 0.000 1.015 308 E HN 0.676 nan 8.360 nan 0.000 0.417 309 L N 5.206 126.312 121.223 -0.196 0.000 2.334 309 L HA 0.490 4.830 4.340 0.001 0.000 0.276 309 L C -0.442 176.282 176.870 -0.242 0.000 1.014 309 L CA -0.960 53.789 54.840 -0.150 0.000 0.815 309 L CB 1.259 43.264 42.059 -0.091 0.000 1.268 309 L HN 0.502 nan 8.230 nan 0.000 0.428 310 L N 1.678 122.786 121.223 -0.191 0.000 2.346 310 L HA 0.478 4.819 4.340 0.001 0.000 0.274 310 L C -0.840 175.911 176.870 -0.198 0.000 1.007 310 L CA -0.875 53.857 54.840 -0.180 0.000 0.818 310 L CB 1.787 43.806 42.059 -0.066 0.000 1.284 310 L HN 0.348 nan 8.230 nan 0.000 0.424 311 Y N 1.219 121.499 120.300 -0.033 0.000 2.480 311 Y HA 0.112 4.663 4.550 0.001 0.000 0.338 311 Y C 1.082 176.963 175.900 -0.032 0.000 1.220 311 Y CA 0.070 58.150 58.100 -0.034 0.000 1.430 311 Y CB 0.475 38.907 38.460 -0.047 0.000 1.311 311 Y HN 0.436 nan 8.280 nan 0.000 0.575 312 R N 1.323 121.905 120.500 0.137 0.000 2.535 312 R HA 0.312 4.652 4.340 0.001 0.000 0.323 312 R C -0.281 176.040 176.300 0.035 0.000 0.979 312 R CA -0.143 55.994 56.100 0.062 0.000 1.120 312 R CB 0.662 30.985 30.300 0.038 0.000 1.306 312 R HN 0.580 nan 8.270 nan 0.000 0.540 313 R N 0.443 120.964 120.500 0.035 0.000 2.604 313 R HA 0.187 4.528 4.340 0.001 0.000 0.270 313 R C -1.565 174.697 176.300 -0.062 0.000 1.052 313 R CA -0.898 55.189 56.100 -0.021 0.000 0.902 313 R CB 1.948 32.225 30.300 -0.038 0.000 1.233 313 R HN -0.048 nan 8.270 nan 0.000 0.455 314 D N 0.722 121.073 120.400 -0.081 0.000 2.382 314 D HA 0.460 5.100 4.640 0.001 0.000 0.245 314 D C 0.634 176.853 176.300 -0.135 0.000 1.120 314 D CA 0.865 54.795 54.000 -0.115 0.000 0.890 314 D CB 1.645 42.392 40.800 -0.089 0.000 1.201 314 D HN 0.730 nan 8.370 nan 0.000 0.433 315 G N 0.287 108.982 108.800 -0.175 0.000 2.404 315 G HA2 0.271 4.231 3.960 0.001 0.000 0.253 315 G HA3 0.271 4.231 3.960 0.001 0.000 0.253 315 G C -1.489 173.294 174.900 -0.194 0.000 1.253 315 G CA -0.798 44.205 45.100 -0.161 0.000 0.917 315 G HN 0.393 nan 8.290 nan 0.000 0.480 316 I N 0.787 121.252 120.570 -0.175 0.000 2.433 316 I HA 0.409 4.580 4.170 0.001 0.000 0.292 316 I C 0.287 176.330 176.117 -0.124 0.000 1.001 316 I CA -1.103 60.096 61.300 -0.167 0.000 1.119 316 I CB 2.243 40.136 38.000 -0.179 0.000 1.289 316 I HN 0.274 nan 8.210 nan 0.000 0.438 317 V N 5.870 125.728 119.914 -0.094 0.000 2.452 317 V HA -0.145 3.976 4.120 0.001 0.000 0.286 317 V C 0.409 176.568 176.094 0.108 0.000 0.995 317 V CA 0.468 62.776 62.300 0.014 0.000 1.116 317 V CB -0.254 31.607 31.823 0.064 0.000 0.954 317 V HN 0.865 nan 8.190 nan 0.000 0.473 318 W N 6.307 127.555 121.300 -0.087 0.000 2.539 318 W HA 0.255 4.916 4.660 0.001 0.000 0.299 318 W C 0.550 177.189 176.519 0.200 0.000 1.165 318 W CA 0.299 57.630 57.345 -0.024 0.000 1.400 318 W CB 0.091 29.485 29.460 -0.110 0.000 1.123 318 W HN 0.349 nan 8.180 nan 0.000 0.533 319 F N 0.694 120.446 119.950 -0.329 0.000 2.458 319 F HA 0.626 5.154 4.527 0.001 0.000 0.336 319 F C 0.839 176.493 175.800 -0.244 0.000 1.114 319 F CA -1.690 56.018 58.000 -0.486 0.000 0.987 319 F CB 1.026 39.528 39.000 -0.830 0.000 1.130 319 F HN -0.116 nan 8.300 nan 0.000 0.458 320 G N 1.066 109.864 108.800 -0.003 0.000 2.473 320 G HA2 0.626 4.587 3.960 0.001 0.000 0.321 320 G HA3 0.626 4.587 3.960 0.001 0.000 0.321 320 G C -1.017 174.083 174.900 0.333 0.000 1.200 320 G CA -0.884 44.315 45.100 0.164 0.000 0.963 320 G HN 0.853 nan 8.290 nan 0.000 0.483 321 A N -0.320 122.778 122.820 0.463 0.000 2.520 321 A HA 0.538 4.859 4.320 0.001 0.000 0.235 321 A C 1.282 179.221 177.584 0.592 0.000 1.065 321 A CA 0.934 53.292 52.037 0.534 0.000 0.764 321 A CB 0.303 19.662 19.000 0.598 0.000 1.002 321 A HN 1.349 nan 8.150 nan 0.000 0.502 322 G N 1.342 110.389 108.800 0.413 0.000 2.529 322 G HA2 0.449 4.410 3.960 0.001 0.000 0.220 322 G HA3 0.449 4.410 3.960 0.001 0.000 0.220 322 G C -1.851 173.178 174.900 0.214 0.000 1.976 322 G CA -0.147 45.179 45.100 0.377 0.000 0.789 322 G HN 0.695 nan 8.290 nan 0.000 0.695 323 P HA 0.131 nan 4.420 nan 0.000 0.266 323 P C 0.908 178.271 177.300 0.106 0.000 1.195 323 P CA 0.592 63.733 63.100 0.067 0.000 0.768 323 P CB 1.170 32.891 31.700 0.036 0.000 0.838 324 G N 2.939 111.780 108.800 0.068 0.000 2.421 324 G HA2 -0.199 3.762 3.960 0.001 0.000 0.216 324 G HA3 -0.199 3.762 3.960 0.001 0.000 0.216 324 G C 0.798 175.769 174.900 0.118 0.000 1.171 324 G CA 0.141 45.297 45.100 0.093 0.000 0.775 324 G HN 0.555 nan 8.290 nan 0.000 0.543 325 R N 0.584 121.130 120.500 0.077 0.000 2.210 325 R HA 0.399 4.740 4.340 0.001 0.000 0.338 325 R C -0.282 176.064 176.300 0.077 0.000 1.062 325 R CA -0.369 55.776 56.100 0.075 0.000 0.902 325 R CB 0.802 31.130 30.300 0.048 0.000 1.050 325 R HN 0.128 nan 8.270 nan 0.000 0.461 326 V N 1.130 121.100 119.914 0.094 0.000 2.732 326 V HA 0.609 4.729 4.120 0.001 0.000 0.310 326 V C -0.223 175.905 176.094 0.056 0.000 1.053 326 V CA -0.654 61.687 62.300 0.069 0.000 0.957 326 V CB 1.982 33.843 31.823 0.064 0.000 1.018 326 V HN 0.665 nan 8.190 nan 0.000 0.452 327 T N 3.193 117.771 114.554 0.040 0.000 2.867 327 T HA 0.455 4.806 4.350 0.001 0.000 0.282 327 T C 0.144 174.868 174.700 0.040 0.000 1.000 327 T CA -0.450 61.675 62.100 0.042 0.000 1.042 327 T CB 1.018 69.904 68.868 0.030 0.000 0.973 327 T HN 1.004 nan 8.240 nan 0.000 0.465 328 R N 1.310 121.840 120.500 0.050 0.000 2.538 328 R HA 0.185 4.526 4.340 0.001 0.000 0.273 328 R C 1.325 177.644 176.300 0.030 0.000 0.967 328 R CA 1.655 57.782 56.100 0.044 0.000 1.101 328 R CB -0.492 29.839 30.300 0.051 0.000 0.908 328 R HN 1.018 nan 8.270 nan 0.000 0.411 329 G N 2.545 111.358 108.800 0.023 0.000 2.179 329 G HA2 -0.242 3.719 3.960 0.001 0.000 0.260 329 G HA3 -0.242 3.719 3.960 0.001 0.000 0.260 329 G C -0.476 174.443 174.900 0.031 0.000 0.977 329 G CA 0.351 45.462 45.100 0.019 0.000 0.641 329 G HN 0.704 nan 8.290 nan 0.000 0.533 330 D N 1.021 121.443 120.400 0.036 0.000 2.302 330 D HA 0.608 5.249 4.640 0.001 0.000 0.248 330 D C 0.776 177.124 176.300 0.080 0.000 1.094 330 D CA 0.716 54.758 54.000 0.072 0.000 0.897 330 D CB 1.348 42.181 40.800 0.055 0.000 1.200 330 D HN 0.645 nan 8.370 nan 0.000 0.429 331 A N 1.238 124.165 122.820 0.179 0.000 2.388 331 A HA 0.336 4.657 4.320 0.001 0.000 0.257 331 A C 1.070 178.751 177.584 0.162 0.000 1.095 331 A CA -0.446 51.684 52.037 0.154 0.000 0.791 331 A CB 0.407 19.527 19.000 0.198 0.000 1.029 331 A HN 0.477 nan 8.150 nan 0.000 0.489 332 V N -1.195 118.695 119.914 -0.040 0.000 3.528 332 V HA 0.660 4.780 4.120 0.001 0.000 0.294 332 V C 0.442 176.525 176.094 -0.018 0.000 1.404 332 V CA 0.623 62.849 62.300 -0.123 0.000 1.065 332 V CB -0.930 30.404 31.823 -0.815 0.000 0.904 332 V HN 1.758 nan 8.190 nan 0.000 0.435 333 A N -0.358 122.444 122.820 -0.030 0.000 2.594 333 A HA 0.786 5.106 4.320 0.001 0.000 0.296 333 A C -1.347 176.194 177.584 -0.071 0.000 1.061 333 A CA -0.358 51.693 52.037 0.024 0.000 0.689 333 A CB 2.009 21.114 19.000 0.174 0.000 1.280 333 A HN 0.554 nan 8.150 nan 0.000 0.406 334 V N 1.832 121.673 119.914 -0.122 0.000 2.443 334 V HA 0.500 4.620 4.120 0.001 0.000 0.293 334 V C -0.397 175.635 176.094 -0.103 0.000 1.021 334 V CA -0.607 61.517 62.300 -0.293 0.000 0.848 334 V CB 1.489 33.019 31.823 -0.488 0.000 0.998 334 V HN 0.751 nan 8.190 nan 0.000 0.424 335 V N 6.555 126.386 119.914 -0.137 0.000 2.481 335 V HA 0.539 4.659 4.120 0.001 0.000 0.286 335 V C 0.248 176.270 176.094 -0.120 0.000 1.042 335 V CA -0.414 61.834 62.300 -0.088 0.000 0.928 335 V CB 1.595 33.365 31.823 -0.089 0.000 0.986 335 V HN 0.952 nan 8.190 nan 0.000 0.462 336 M N 3.799 123.327 119.600 -0.120 0.000 2.598 336 M HA 0.840 5.321 4.480 0.001 0.000 0.317 336 M C -0.602 175.598 176.300 -0.165 0.000 1.201 336 M CA -0.520 54.666 55.300 -0.190 0.000 0.971 336 M CB 2.086 34.492 32.600 -0.324 0.000 1.657 336 M HN 0.755 nan 8.290 nan 0.000 0.470 337 E N -0.105 120.008 120.200 -0.145 0.000 2.392 337 E HA 0.412 4.762 4.350 0.001 0.000 0.269 337 E C -1.558 175.010 176.600 -0.053 0.000 0.924 337 E CA -1.029 55.309 56.400 -0.104 0.000 0.784 337 E CB 1.258 30.893 29.700 -0.109 0.000 1.292 337 E HN 0.592 nan 8.360 nan 0.000 0.447 338 D N 0.997 121.385 120.400 -0.020 0.000 2.571 338 D HA -0.090 4.550 4.640 0.001 0.000 0.231 338 D C -0.684 175.666 176.300 0.084 0.000 1.133 338 D CA 0.625 54.652 54.000 0.046 0.000 0.862 338 D CB 0.115 40.934 40.800 0.032 0.000 1.179 338 D HN 0.328 nan 8.370 nan 0.000 0.474 339 Y N 2.552 122.875 120.300 0.039 0.000 2.480 339 Y HA 0.055 4.606 4.550 0.001 0.000 0.338 339 Y C 0.332 176.275 175.900 0.071 0.000 1.220 339 Y CA 0.209 58.360 58.100 0.085 0.000 1.430 339 Y CB 0.508 39.061 38.460 0.155 0.000 1.311 339 Y HN 0.241 nan 8.280 nan 0.000 0.575 340 N N 3.394 121.790 118.700 -0.507 0.000 2.314 340 N HA 0.128 4.868 4.740 0.001 0.000 0.294 340 N C -0.475 174.617 175.510 -0.696 0.000 1.029 340 N CA -0.507 52.263 53.050 -0.466 0.000 0.845 340 N CB 1.482 39.780 38.487 -0.315 0.000 1.321 340 N HN 0.727 nan 8.380 nan 0.000 0.481 341 D N 0.553 120.748 120.400 -0.342 0.000 2.263 341 D HA -0.056 4.585 4.640 0.001 0.000 0.208 341 D C 0.080 176.452 176.300 0.120 0.000 0.971 341 D CA 1.286 55.248 54.000 -0.063 0.000 0.867 341 D CB -0.082 40.759 40.800 0.067 0.000 0.929 341 D HN 0.353 nan 8.370 nan 0.000 0.492 342 T N 0.924 115.501 114.554 0.037 0.000 2.738 342 T HA 0.309 4.659 4.350 0.001 0.000 0.298 342 T C -0.513 174.198 174.700 0.019 0.000 0.962 342 T CA -0.615 61.518 62.100 0.055 0.000 0.972 342 T CB 0.502 69.356 68.868 -0.024 0.000 0.928 342 T HN 0.032 nan 8.240 nan 0.000 0.474 343 W N 0.000 121.097 121.300 -0.338 0.000 2.388 343 W HA 0.000 4.661 4.660 0.001 0.000 0.303 343 W CA 0.000 57.079 57.345 -0.443 0.000 1.226 343 W CB 0.000 28.875 29.460 -0.975 0.000 1.126 343 W HN 0.000 nan 8.180 nan 0.000 0.535