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 2f53_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSHSMRYFFT SVSRPGRGEP RFIAVGYVDD TQFVRFDSDA ASQRMEPRAP DATA SEQUENCE WIEQEGPEYW DGETRKVKAH SQTHRVDLGT LRGYYNQSEA GSHTVQRMYG DATA SEQUENCE cDVGSDWRFL RGYHQYAYDG KDYIALKEDL RSWTAADMAA QTTKHKWEAA DATA SEQUENCE HVAEQLRAYL EGTcVEWLRR YLENGKETLQ RTDAPKTHMT HHAVSDHEAT DATA SEQUENCE LRcWALSFYP AEITLTWQRD GEDQTQDTEL VETRPAGDGT FQKWAAVVVP DATA SEQUENCE SGQEQRYTcH VQHEGLPKPL TLRWE 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 3.961 3.960 0.002 0.000 0.244 1 G C 0.000 174.801 174.900 -0.165 0.000 0.946 1 G CA 0.000 45.059 45.100 -0.069 0.000 0.502 2 S N -0.068 115.501 115.700 -0.219 0.000 2.603 2 S HA 0.675 5.146 4.470 0.002 0.000 0.268 2 S C -0.452 173.856 174.600 -0.487 0.000 1.317 2 S CA -0.346 57.738 58.200 -0.194 0.000 1.012 2 S CB 0.548 63.689 63.200 -0.098 0.000 0.926 2 S HN 0.540 nan 8.310 nan 0.000 0.539 3 H N -0.197 118.872 119.070 -0.001 0.000 2.985 3 H HA 0.636 5.193 4.556 0.002 0.000 0.360 3 H C -0.735 174.585 175.328 -0.014 0.000 1.221 3 H CA -0.681 55.350 56.048 -0.029 0.000 1.121 3 H CB 1.926 31.621 29.762 -0.111 0.000 1.854 3 H HN 0.713 nan 8.280 nan 0.000 0.551 4 S N 0.756 116.546 115.700 0.149 0.000 2.556 4 S HA 0.577 5.048 4.470 0.002 0.000 0.271 4 S C -0.858 173.830 174.600 0.146 0.000 1.135 4 S CA -0.966 57.309 58.200 0.125 0.000 0.858 4 S CB 2.705 65.962 63.200 0.094 0.000 1.114 4 S HN 0.599 nan 8.310 nan 0.000 0.468 5 M N 2.086 121.788 119.600 0.170 0.000 2.321 5 M HA 0.626 5.107 4.480 0.002 0.000 0.315 5 M C -1.466 174.948 176.300 0.190 0.000 1.052 5 M CA -0.320 55.102 55.300 0.205 0.000 0.936 5 M CB 1.530 34.287 32.600 0.262 0.000 1.639 5 M HN 0.896 nan 8.290 nan 0.000 0.433 6 R N 3.426 123.994 120.500 0.113 0.000 2.604 6 R HA 0.462 4.803 4.340 0.002 0.000 0.281 6 R C -2.092 174.055 176.300 -0.255 0.000 1.020 6 R CA -0.670 55.395 56.100 -0.057 0.000 0.899 6 R CB 2.208 32.413 30.300 -0.159 0.000 1.205 6 R HN 0.640 nan 8.270 nan 0.000 0.450 7 Y N 1.760 121.857 120.300 -0.338 0.000 2.377 7 Y HA 0.488 5.039 4.550 0.002 0.000 0.339 7 Y C -0.500 174.885 175.900 -0.859 0.000 1.011 7 Y CA -0.579 57.206 58.100 -0.524 0.000 1.093 7 Y CB 1.431 39.519 38.460 -0.619 0.000 1.201 7 Y HN 0.379 nan 8.280 nan 0.000 0.455 8 F N 3.278 122.930 119.950 -0.498 0.000 2.520 8 F HA 0.625 5.153 4.527 0.001 0.000 0.322 8 F C -1.106 174.255 175.800 -0.731 0.000 1.103 8 F CA -1.152 56.609 58.000 -0.399 0.000 0.926 8 F CB 1.263 40.156 39.000 -0.178 0.000 1.154 8 F HN 0.209 nan 8.300 nan 0.000 0.453 9 F N 0.372 120.316 119.950 -0.009 0.000 2.556 9 F HA 0.636 5.164 4.527 0.002 0.000 0.314 9 F C -0.230 175.406 175.800 -0.274 0.000 1.106 9 F CA -0.857 56.996 58.000 -0.246 0.000 0.911 9 F CB 2.464 41.334 39.000 -0.217 0.000 1.190 9 F HN 0.216 nan 8.300 nan 0.000 0.448 10 T N 1.197 115.609 114.554 -0.237 0.000 2.841 10 T HA 0.493 4.844 4.350 0.002 0.000 0.285 10 T C -1.004 173.595 174.700 -0.169 0.000 0.991 10 T CA -0.820 61.186 62.100 -0.156 0.000 0.966 10 T CB 1.664 70.466 68.868 -0.111 0.000 0.962 10 T HN 0.534 nan 8.240 nan 0.000 0.438 11 S N 2.704 118.395 115.700 -0.015 0.000 2.605 11 S HA 0.710 5.181 4.470 0.002 0.000 0.308 11 S C -1.025 173.651 174.600 0.127 0.000 1.113 11 S CA -0.508 57.788 58.200 0.160 0.000 1.049 11 S CB 0.534 63.892 63.200 0.264 0.000 1.001 11 S HN 0.485 nan 8.310 nan 0.000 0.480 12 V N 4.733 124.720 119.914 0.122 0.000 2.531 12 V HA 0.550 4.671 4.120 0.002 0.000 0.301 12 V C 0.120 176.272 176.094 0.097 0.000 1.034 12 V CA -0.900 61.451 62.300 0.084 0.000 0.865 12 V CB 1.909 33.752 31.823 0.033 0.000 0.995 12 V HN 0.985 nan 8.190 nan 0.000 0.424 13 S N 4.770 120.531 115.700 0.102 0.000 2.565 13 S HA 0.583 5.054 4.470 0.002 0.000 0.274 13 S C -0.030 174.602 174.600 0.053 0.000 1.309 13 S CA -0.717 57.542 58.200 0.098 0.000 1.043 13 S CB 0.835 64.118 63.200 0.138 0.000 0.939 13 S HN 0.714 nan 8.310 nan 0.000 0.504 14 R N 1.645 122.174 120.500 0.049 0.000 2.681 14 R HA 0.300 4.641 4.340 0.002 0.000 0.277 14 R C -2.979 173.338 176.300 0.029 0.000 1.563 14 R CA -1.672 54.444 56.100 0.027 0.000 1.673 14 R CB 0.686 31.001 30.300 0.025 0.000 1.258 14 R HN 0.475 nan 8.270 nan 0.000 0.650 15 P HA -0.023 nan 4.420 nan 0.000 0.264 15 P C 0.974 178.288 177.300 0.023 0.000 1.193 15 P CA 1.096 64.217 63.100 0.035 0.000 0.763 15 P CB 0.965 32.691 31.700 0.044 0.000 0.810 16 G N 3.614 112.427 108.800 0.023 0.000 2.498 16 G HA2 -0.305 3.656 3.960 0.002 0.000 0.229 16 G HA3 -0.305 3.656 3.960 0.002 0.000 0.229 16 G C 0.275 175.184 174.900 0.014 0.000 1.156 16 G CA 0.264 45.374 45.100 0.017 0.000 0.680 16 G HN 0.681 nan 8.290 nan 0.000 0.512 17 R N 0.666 121.173 120.500 0.013 0.000 3.463 17 R HA 0.646 4.987 4.340 0.002 0.000 0.303 17 R C 0.649 176.957 176.300 0.013 0.000 1.370 17 R CA 0.056 56.162 56.100 0.010 0.000 1.524 17 R CB 0.154 30.457 30.300 0.005 0.000 1.389 17 R HN 1.996 nan 8.270 nan 0.000 0.640 18 G N 0.331 109.142 108.800 0.018 0.000 2.479 18 G HA2 -0.115 3.846 3.960 0.002 0.000 0.686 18 G HA3 -0.115 3.846 3.960 0.002 0.000 0.686 18 G C -1.052 173.868 174.900 0.033 0.000 1.295 18 G CA -0.559 44.554 45.100 0.023 0.000 0.922 18 G HN 0.628 nan 8.290 nan 0.000 0.582 19 E N 0.113 120.337 120.200 0.039 0.000 2.369 19 E HA 0.607 4.958 4.350 0.002 0.000 0.255 19 E C -2.300 174.339 176.600 0.067 0.000 1.172 19 E CA -1.461 54.969 56.400 0.051 0.000 0.932 19 E CB 0.660 30.391 29.700 0.053 0.000 1.040 19 E HN 0.337 nan 8.360 nan 0.000 0.454 20 P HA 0.120 nan 4.420 nan 0.000 0.274 20 P C -0.892 176.491 177.300 0.138 0.000 1.231 20 P CA -0.422 62.745 63.100 0.112 0.000 0.790 20 P CB 0.541 32.324 31.700 0.138 0.000 0.951 21 R N 1.710 122.290 120.500 0.133 0.000 2.410 21 R HA 0.566 4.907 4.340 0.002 0.000 0.288 21 R C -1.586 174.858 176.300 0.241 0.000 1.051 21 R CA -0.293 55.889 56.100 0.136 0.000 1.021 21 R CB -0.299 30.039 30.300 0.065 0.000 1.032 21 R HN 0.442 nan 8.270 nan 0.000 0.481 22 F N 5.418 125.421 119.950 0.089 0.000 2.617 22 F HA 0.514 5.042 4.527 0.003 0.000 0.325 22 F C -1.436 174.463 175.800 0.164 0.000 1.179 22 F CA -0.763 57.324 58.000 0.145 0.000 0.965 22 F CB 1.099 40.234 39.000 0.225 0.000 1.232 22 F HN 0.404 nan 8.300 nan 0.000 0.461 23 I N 5.570 125.904 120.570 -0.394 0.000 2.436 23 I HA 0.717 4.888 4.170 0.002 0.000 0.289 23 I C -0.668 175.184 176.117 -0.441 0.000 1.010 23 I CA -0.864 60.267 61.300 -0.281 0.000 1.098 23 I CB 1.871 39.762 38.000 -0.181 0.000 1.266 23 I HN 0.706 nan 8.210 nan 0.000 0.434 24 A N 6.328 129.009 122.820 -0.231 0.000 2.343 24 A HA 0.896 5.217 4.320 0.002 0.000 0.316 24 A C -1.022 176.439 177.584 -0.205 0.000 1.104 24 A CA -0.513 51.346 52.037 -0.296 0.000 0.768 24 A CB 1.618 20.573 19.000 -0.075 0.000 1.213 24 A HN 0.431 nan 8.150 nan 0.000 0.456 25 V N 0.958 120.720 119.914 -0.253 0.000 2.925 25 V HA 0.829 4.950 4.120 0.002 0.000 0.311 25 V C 0.485 176.495 176.094 -0.140 0.000 1.104 25 V CA -0.160 62.029 62.300 -0.185 0.000 0.954 25 V CB 2.363 34.103 31.823 -0.138 0.000 1.022 25 V HN 1.301 nan 8.190 nan 0.000 0.427 26 G N 1.658 110.238 108.800 -0.366 0.000 2.495 26 G HA2 0.730 4.691 3.960 0.002 0.000 0.318 26 G HA3 0.730 4.691 3.960 0.002 0.000 0.318 26 G C -2.054 172.634 174.900 -0.354 0.000 1.257 26 G CA -0.382 44.383 45.100 -0.558 0.000 0.962 26 G HN 0.443 nan 8.290 nan 0.000 0.483 27 Y N 0.078 120.466 120.300 0.147 0.000 2.524 27 Y HA 0.522 5.074 4.550 0.002 0.000 0.347 27 Y C -0.274 175.840 175.900 0.357 0.000 1.005 27 Y CA -0.833 57.488 58.100 0.367 0.000 1.025 27 Y CB 3.002 41.628 38.460 0.277 0.000 1.275 27 Y HN 0.379 nan 8.280 nan 0.000 0.460 28 V N 4.168 124.367 119.914 0.476 0.000 2.350 28 V HA 0.320 4.441 4.120 0.002 0.000 0.285 28 V C -0.368 175.919 176.094 0.321 0.000 1.014 28 V CA -0.712 61.737 62.300 0.248 0.000 0.831 28 V CB 0.670 32.506 31.823 0.021 0.000 1.000 28 V HN 0.988 nan 8.190 nan 0.000 0.433 29 D N 3.234 123.792 120.400 0.265 0.000 3.798 29 D HA -0.219 4.422 4.640 0.002 0.000 0.150 29 D C 0.483 176.939 176.300 0.260 0.000 0.953 29 D CA 1.602 55.736 54.000 0.223 0.000 1.089 29 D CB -0.317 40.642 40.800 0.266 0.000 0.535 29 D HN 0.673 nan 8.370 nan 0.000 0.563 30 D N 0.803 121.377 120.400 0.290 0.000 2.395 30 D HA 0.142 4.783 4.640 0.002 0.000 0.226 30 D C -0.257 176.442 176.300 0.666 0.000 1.146 30 D CA 0.465 54.675 54.000 0.350 0.000 0.830 30 D CB 0.144 41.015 40.800 0.119 0.000 0.958 30 D HN 0.051 nan 8.370 nan 0.000 0.501 31 T N 0.875 115.822 114.554 0.655 0.000 2.791 31 T HA 0.172 4.523 4.350 0.002 0.000 0.288 31 T C -0.011 174.915 174.700 0.378 0.000 0.999 31 T CA -0.582 61.827 62.100 0.515 0.000 0.952 31 T CB 2.501 71.640 68.868 0.452 0.000 0.938 31 T HN -0.026 nan 8.240 nan 0.000 0.444 32 Q N 2.617 122.428 119.800 0.018 0.000 2.314 32 Q HA 0.296 4.637 4.340 0.002 0.000 0.258 32 Q C -0.166 175.757 176.000 -0.128 0.000 0.954 32 Q CA -0.207 55.291 55.803 -0.508 0.000 0.890 32 Q CB 0.322 28.654 28.738 -0.676 0.000 1.210 32 Q HN 0.818 nan 8.270 nan 0.000 0.410 33 F N 2.631 122.389 119.950 -0.320 0.000 2.789 33 F HA 0.327 4.855 4.527 0.002 0.000 0.320 33 F C -0.524 175.135 175.800 -0.235 0.000 1.079 33 F CA -0.363 57.424 58.000 -0.355 0.000 1.205 33 F CB 0.313 39.006 39.000 -0.513 0.000 1.046 33 F HN 0.201 nan 8.300 nan 0.000 0.586 34 V N 0.293 119.779 119.914 -0.714 0.000 3.147 34 V HA 0.840 4.961 4.120 0.002 0.000 0.306 34 V C -0.983 174.933 176.094 -0.297 0.000 1.209 34 V CA -1.227 60.828 62.300 -0.410 0.000 1.023 34 V CB 2.025 33.623 31.823 -0.375 0.000 1.059 34 V HN 0.591 nan 8.190 nan 0.000 0.435 35 R N 1.946 122.376 120.500 -0.117 0.000 2.680 35 R HA 0.818 5.159 4.340 0.002 0.000 0.269 35 R C -2.379 173.965 176.300 0.073 0.000 1.026 35 R CA -0.656 55.399 56.100 -0.074 0.000 0.889 35 R CB 2.142 32.370 30.300 -0.121 0.000 1.241 35 R HN 0.943 nan 8.270 nan 0.000 0.463 36 F N 1.660 121.569 119.950 -0.067 0.000 2.574 36 F HA 0.458 4.986 4.527 0.001 0.000 0.313 36 F C -1.748 174.045 175.800 -0.011 0.000 1.130 36 F CA -0.558 57.442 58.000 -0.001 0.000 0.936 36 F CB 2.380 41.425 39.000 0.076 0.000 1.219 36 F HN 0.732 nan 8.300 nan 0.000 0.445 37 D N 2.703 122.669 120.400 -0.722 0.000 2.686 37 D HA 0.198 4.839 4.640 0.002 0.000 0.249 37 D C 0.499 176.379 176.300 -0.699 0.000 1.260 37 D CA -0.032 53.681 54.000 -0.479 0.000 0.910 37 D CB 2.073 42.708 40.800 -0.275 0.000 1.323 37 D HN 0.507 nan 8.370 nan 0.000 0.561 38 S N 2.544 118.040 115.700 -0.340 0.000 2.419 38 S HA -0.178 4.293 4.470 0.002 0.000 0.235 38 S C 1.014 175.547 174.600 -0.112 0.000 1.019 38 S CA 0.926 59.050 58.200 -0.126 0.000 0.982 38 S CB 0.042 63.369 63.200 0.211 0.000 0.789 38 S HN 0.425 nan 8.310 nan 0.000 0.490 39 D N 2.085 122.416 120.400 -0.115 0.000 2.347 39 D HA 0.382 5.023 4.640 0.002 0.000 0.213 39 D C 0.888 177.125 176.300 -0.105 0.000 0.985 39 D CA 0.657 54.608 54.000 -0.080 0.000 0.879 39 D CB -0.187 40.579 40.800 -0.057 0.000 0.919 39 D HN 0.604 nan 8.370 nan 0.000 0.526 40 A N 0.375 123.095 122.820 -0.168 0.000 2.386 40 A HA 0.487 4.808 4.320 0.002 0.000 0.248 40 A C 1.515 179.030 177.584 -0.115 0.000 1.082 40 A CA 0.346 52.294 52.037 -0.149 0.000 0.789 40 A CB 0.635 19.519 19.000 -0.194 0.000 1.025 40 A HN 0.126 nan 8.150 nan 0.000 0.490 41 A N 1.123 123.894 122.820 -0.081 0.000 1.969 41 A HA -0.006 4.315 4.320 0.002 0.000 0.218 41 A C 2.439 179.997 177.584 -0.044 0.000 1.169 41 A CA 2.041 54.046 52.037 -0.052 0.000 0.635 41 A CB -0.964 18.010 19.000 -0.042 0.000 0.810 41 A HN 1.266 nan 8.150 nan 0.000 0.445 42 S N -1.219 114.445 115.700 -0.059 0.000 2.359 42 S HA -0.266 4.205 4.470 0.002 0.000 0.222 42 S C 0.968 175.573 174.600 0.008 0.000 1.038 42 S CA 1.954 60.131 58.200 -0.038 0.000 1.051 42 S CB -0.320 62.843 63.200 -0.063 0.000 0.944 42 S HN 0.595 nan 8.310 nan 0.000 0.433 43 Q N 0.053 119.853 119.800 -0.001 0.000 2.493 43 Q HA -0.110 4.231 4.340 0.002 0.000 0.278 43 Q C -0.854 175.323 176.000 0.295 0.000 1.216 43 Q CA 0.840 56.734 55.803 0.151 0.000 0.875 43 Q CB -1.458 27.362 28.738 0.136 0.000 1.262 43 Q HN 0.564 nan 8.270 nan 0.000 0.468 44 R N -0.180 120.469 120.500 0.249 0.000 2.744 44 R HA 0.530 4.871 4.340 0.002 0.000 0.279 44 R C 0.129 176.641 176.300 0.353 0.000 0.977 44 R CA -1.258 54.999 56.100 0.263 0.000 0.906 44 R CB 0.965 31.330 30.300 0.107 0.000 1.197 44 R HN 0.189 nan 8.270 nan 0.000 0.463 45 M N 1.842 121.660 119.600 0.363 0.000 2.238 45 M HA 0.112 4.593 4.480 0.002 0.000 0.350 45 M C -0.490 175.959 176.300 0.250 0.000 1.321 45 M CA 1.047 56.563 55.300 0.361 0.000 1.097 45 M CB 0.333 33.122 32.600 0.316 0.000 1.713 45 M HN 0.380 nan 8.290 nan 0.000 0.455 46 E N 6.673 126.950 120.200 0.128 0.000 2.212 46 E HA 0.510 4.861 4.350 0.002 0.000 0.268 46 E C -2.533 174.023 176.600 -0.074 0.000 0.902 46 E CA -2.148 54.204 56.400 -0.080 0.000 0.779 46 E CB 1.238 30.875 29.700 -0.104 0.000 1.172 46 E HN 0.496 nan 8.360 nan 0.000 0.409 47 P HA 0.113 nan 4.420 nan 0.000 0.275 47 P C -0.229 176.983 177.300 -0.146 0.000 1.227 47 P CA -0.230 62.805 63.100 -0.109 0.000 0.781 47 P CB 1.063 32.618 31.700 -0.241 0.000 0.906 48 R N 0.613 121.018 120.500 -0.158 0.000 2.541 48 R HA 0.439 4.780 4.340 0.002 0.000 0.332 48 R C 0.198 176.380 176.300 -0.195 0.000 0.951 48 R CA -0.163 55.832 56.100 -0.176 0.000 1.136 48 R CB 0.834 31.017 30.300 -0.194 0.000 1.449 48 R HN 0.548 nan 8.270 nan 0.000 0.531 49 A N 1.216 123.860 122.820 -0.293 0.000 2.454 49 A HA 0.649 4.970 4.320 0.002 0.000 0.302 49 A C -2.144 175.152 177.584 -0.480 0.000 1.079 49 A CA -1.335 50.451 52.037 -0.418 0.000 0.731 49 A CB 1.844 20.423 19.000 -0.701 0.000 1.299 49 A HN -0.194 nan 8.150 nan 0.000 0.413 50 P HA -0.130 nan 4.420 nan 0.000 0.215 50 P C 1.525 178.739 177.300 -0.144 0.000 1.157 50 P CA 1.656 64.657 63.100 -0.166 0.000 0.863 50 P CB -0.189 31.501 31.700 -0.017 0.000 0.787 51 W N -0.304 121.019 121.300 0.037 0.000 2.392 51 W HA -0.069 4.592 4.660 0.002 0.000 0.279 51 W C 1.421 177.979 176.519 0.065 0.000 1.225 51 W CA 0.104 57.473 57.345 0.040 0.000 1.233 51 W CB -1.694 27.774 29.460 0.013 0.000 1.122 51 W HN -0.102 nan 8.180 nan 0.000 0.561 52 I N 2.086 122.474 120.570 -0.304 0.000 2.830 52 I HA -0.165 4.006 4.170 0.002 0.000 0.263 52 I C 2.143 178.390 176.117 0.217 0.000 1.230 52 I CA 1.215 62.476 61.300 -0.064 0.000 1.480 52 I CB -0.482 37.397 38.000 -0.202 0.000 1.095 52 I HN -0.044 nan 8.210 nan 0.000 0.455 53 E N 0.053 120.343 120.200 0.150 0.000 2.472 53 E HA -0.241 4.110 4.350 0.002 0.000 0.200 53 E C 1.684 178.423 176.600 0.232 0.000 1.046 53 E CA 0.752 57.277 56.400 0.209 0.000 0.871 53 E CB -0.111 29.620 29.700 0.053 0.000 0.806 53 E HN 0.729 nan 8.360 nan 0.000 0.533 54 Q N 0.745 120.666 119.800 0.202 0.000 2.451 54 Q HA 0.025 4.366 4.340 0.002 0.000 0.206 54 Q C 0.140 176.243 176.000 0.172 0.000 0.947 54 Q CA 0.282 56.189 55.803 0.174 0.000 0.937 54 Q CB 0.220 29.050 28.738 0.154 0.000 1.025 54 Q HN -0.010 nan 8.270 nan 0.000 0.511 55 E N 1.777 122.077 120.200 0.167 0.000 2.373 55 E HA 0.224 4.575 4.350 0.002 0.000 0.267 55 E C 0.166 176.925 176.600 0.265 0.000 1.032 55 E CA 0.332 56.743 56.400 0.019 0.000 0.889 55 E CB 1.040 30.351 29.700 -0.649 0.000 0.984 55 E HN 0.368 nan 8.360 nan 0.000 0.425 56 G N 2.578 111.511 108.800 0.222 0.000 2.588 56 G HA2 0.194 4.155 3.960 0.002 0.000 0.281 56 G HA3 0.194 4.155 3.960 0.002 0.000 0.281 56 G C -1.592 173.548 174.900 0.399 0.000 1.236 56 G CA -0.984 44.291 45.100 0.291 0.000 0.969 56 G HN 0.277 nan 8.290 nan 0.000 0.504 57 P HA -0.120 nan 4.420 nan 0.000 0.216 57 P C 1.533 178.996 177.300 0.271 0.000 1.153 57 P CA 1.453 64.744 63.100 0.319 0.000 0.858 57 P CB 0.187 32.007 31.700 0.199 0.000 0.789 58 E N -1.797 118.528 120.200 0.208 0.000 2.085 58 E HA -0.243 4.108 4.350 0.002 0.000 0.194 58 E C 2.075 178.754 176.600 0.132 0.000 0.994 58 E CA 1.080 57.574 56.400 0.155 0.000 0.801 58 E CB -0.690 29.096 29.700 0.143 0.000 0.743 58 E HN 0.329 nan 8.360 nan 0.000 0.453 59 Y N 0.103 120.409 120.300 0.010 0.000 2.097 59 Y HA -0.279 4.272 4.550 0.002 0.000 0.282 59 Y C 1.812 177.583 175.900 -0.215 0.000 1.152 59 Y CA 1.860 59.870 58.100 -0.150 0.000 1.136 59 Y CB -0.491 37.806 38.460 -0.271 0.000 0.975 59 Y HN 0.057 nan 8.280 nan 0.000 0.498 60 W N 0.983 122.423 121.300 0.232 0.000 2.363 60 W HA -0.190 4.471 4.660 0.001 0.000 0.296 60 W C 2.193 178.710 176.519 -0.003 0.000 1.212 60 W CA 1.211 58.620 57.345 0.107 0.000 1.260 60 W CB -0.455 29.105 29.460 0.167 0.000 1.131 60 W HN 0.104 nan 8.180 nan 0.000 0.530 61 D N -0.557 119.956 120.400 0.189 0.000 2.097 61 D HA -0.125 4.516 4.640 0.002 0.000 0.195 61 D C 2.413 178.716 176.300 0.005 0.000 0.989 61 D CA 1.865 55.925 54.000 0.100 0.000 0.827 61 D CB -1.152 39.704 40.800 0.092 0.000 0.966 61 D HN 0.222 nan 8.370 nan 0.000 0.456 62 G N 0.941 109.704 108.800 -0.062 0.000 2.422 62 G HA2 -0.225 3.736 3.960 0.002 0.000 0.218 62 G HA3 -0.225 3.736 3.960 0.002 0.000 0.218 62 G C 1.518 176.298 174.900 -0.200 0.000 1.146 62 G CA 0.490 45.514 45.100 -0.127 0.000 0.769 62 G HN 0.157 nan 8.290 nan 0.000 0.547 63 E N 0.415 120.430 120.200 -0.308 0.000 2.152 63 E HA -0.052 4.299 4.350 0.002 0.000 0.192 63 E C 2.710 179.213 176.600 -0.161 0.000 0.983 63 E CA 1.044 57.257 56.400 -0.312 0.000 0.818 63 E CB -0.608 28.801 29.700 -0.485 0.000 0.758 63 E HN 0.313 nan 8.360 nan 0.000 0.467 64 T N 0.971 115.485 114.554 -0.066 0.000 2.867 64 T HA -0.090 4.261 4.350 0.002 0.000 0.268 64 T C 1.987 176.617 174.700 -0.117 0.000 1.057 64 T CA 1.090 63.165 62.100 -0.042 0.000 1.136 64 T CB 0.042 68.956 68.868 0.076 0.000 0.874 64 T HN 0.063 nan 8.240 nan 0.000 0.466 65 R N 0.910 121.358 120.500 -0.087 0.000 2.062 65 R HA 0.074 4.415 4.340 0.002 0.000 0.229 65 R C 2.377 178.617 176.300 -0.101 0.000 1.128 65 R CA 1.129 57.181 56.100 -0.081 0.000 0.960 65 R CB 0.044 30.314 30.300 -0.051 0.000 0.855 65 R HN 0.241 nan 8.270 nan 0.000 0.432 66 K N -0.358 119.978 120.400 -0.107 0.000 2.097 66 K HA -0.103 4.218 4.320 0.002 0.000 0.206 66 K C 1.917 178.483 176.600 -0.057 0.000 1.049 66 K CA 1.244 57.494 56.287 -0.062 0.000 0.933 66 K CB -0.141 32.311 32.500 -0.081 0.000 0.717 66 K HN 0.073 nan 8.250 nan 0.000 0.442 67 V N 1.657 121.443 119.914 -0.213 0.000 2.548 67 V HA -0.201 3.920 4.120 0.002 0.000 0.249 67 V C 1.676 177.565 176.094 -0.341 0.000 1.055 67 V CA 1.657 63.781 62.300 -0.294 0.000 1.065 67 V CB -0.156 31.438 31.823 -0.382 0.000 0.681 67 V HN 0.240 nan 8.190 nan 0.000 0.462 68 K N 0.093 120.277 120.400 -0.361 0.000 2.103 68 K HA 0.008 4.329 4.320 0.002 0.000 0.204 68 K C 2.260 178.746 176.600 -0.189 0.000 1.052 68 K CA 1.266 57.381 56.287 -0.286 0.000 0.945 68 K CB -0.363 32.032 32.500 -0.175 0.000 0.722 68 K HN 0.525 nan 8.250 nan 0.000 0.443 69 A N 1.329 124.077 122.820 -0.121 0.000 1.902 69 A HA -0.194 4.127 4.320 0.002 0.000 0.217 69 A C 1.824 179.339 177.584 -0.117 0.000 1.181 69 A CA 1.308 53.285 52.037 -0.100 0.000 0.623 69 A CB -0.790 18.167 19.000 -0.073 0.000 0.818 69 A HN 0.320 nan 8.150 nan 0.000 0.443 70 H N 0.272 119.202 119.070 -0.232 0.000 2.352 70 H HA -0.138 4.418 4.556 0.001 0.000 0.299 70 H C 2.765 177.835 175.328 -0.431 0.000 1.097 70 H CA 1.830 57.745 56.048 -0.221 0.000 1.311 70 H CB -0.058 29.644 29.762 -0.100 0.000 1.377 70 H HN 0.726 nan 8.280 nan 0.000 0.504 71 S N 0.732 116.007 115.700 -0.708 0.000 2.370 71 S HA -0.238 4.233 4.470 0.002 0.000 0.226 71 S C 2.173 176.530 174.600 -0.405 0.000 1.033 71 S CA 1.600 59.124 58.200 -1.125 0.000 1.011 71 S CB -0.223 62.503 63.200 -0.789 0.000 0.852 71 S HN 0.284 nan 8.310 nan 0.000 0.457 72 Q N 1.468 121.122 119.800 -0.244 0.000 2.079 72 Q HA -0.012 4.329 4.340 0.002 0.000 0.200 72 Q C 2.131 178.059 176.000 -0.120 0.000 0.974 72 Q CA 2.280 58.002 55.803 -0.134 0.000 0.840 72 Q CB -1.208 27.465 28.738 -0.109 0.000 0.898 72 Q HN 0.636 nan 8.270 nan 0.000 0.430 73 T N -0.477 113.979 114.554 -0.164 0.000 2.746 73 T HA -0.145 4.206 4.350 0.002 0.000 0.267 73 T C 1.216 175.805 174.700 -0.184 0.000 1.039 73 T CA 1.716 63.703 62.100 -0.188 0.000 1.142 73 T CB -0.395 68.310 68.868 -0.272 0.000 0.866 73 T HN 0.491 nan 8.240 nan 0.000 0.444 74 H N 0.322 119.360 119.070 -0.055 0.000 2.423 74 H HA 0.113 4.670 4.556 0.002 0.000 0.297 74 H C 2.496 177.854 175.328 0.050 0.000 1.075 74 H CA 1.214 57.297 56.048 0.057 0.000 1.342 74 H CB 0.014 29.871 29.762 0.159 0.000 1.395 74 H HN 0.149 nan 8.280 nan 0.000 0.530 75 R N 0.573 121.120 120.500 0.079 0.000 2.091 75 R HA -0.131 4.210 4.340 0.002 0.000 0.238 75 R C 1.786 178.106 176.300 0.032 0.000 1.136 75 R CA 1.608 57.743 56.100 0.059 0.000 0.959 75 R CB -0.303 30.005 30.300 0.013 0.000 0.856 75 R HN 0.180 nan 8.270 nan 0.000 0.437 76 V N 1.562 121.472 119.914 -0.007 0.000 2.307 76 V HA -0.213 3.908 4.120 0.002 0.000 0.245 76 V C 1.731 177.803 176.094 -0.037 0.000 1.045 76 V CA 2.069 64.351 62.300 -0.030 0.000 1.024 76 V CB -0.565 31.228 31.823 -0.051 0.000 0.651 76 V HN 0.350 nan 8.190 nan 0.000 0.449 77 D N 0.307 120.694 120.400 -0.021 0.000 2.149 77 D HA -0.189 4.452 4.640 0.002 0.000 0.194 77 D C 2.106 178.391 176.300 -0.024 0.000 1.001 77 D CA 1.314 55.306 54.000 -0.014 0.000 0.849 77 D CB -0.390 40.462 40.800 0.087 0.000 0.939 77 D HN 0.338 nan 8.370 nan 0.000 0.449 78 L N 0.271 121.529 121.223 0.059 0.000 2.013 78 L HA -0.149 4.192 4.340 0.002 0.000 0.212 78 L C 2.572 179.444 176.870 0.003 0.000 1.073 78 L CA 1.668 56.560 54.840 0.087 0.000 0.753 78 L CB -0.710 41.437 42.059 0.146 0.000 0.890 78 L HN 0.126 nan 8.230 nan 0.000 0.432 79 G N -1.487 107.298 108.800 -0.024 0.000 2.403 79 G HA2 -0.189 3.772 3.960 0.002 0.000 0.216 79 G HA3 -0.189 3.772 3.960 0.002 0.000 0.216 79 G C 1.566 176.372 174.900 -0.157 0.000 1.154 79 G CA 1.079 46.145 45.100 -0.056 0.000 0.784 79 G HN 0.286 nan 8.290 nan 0.000 0.538 80 T N 1.435 115.848 114.554 -0.236 0.000 2.708 80 T HA -0.041 4.310 4.350 0.002 0.000 0.266 80 T C 2.419 176.690 174.700 -0.716 0.000 1.037 80 T CA 0.895 62.715 62.100 -0.468 0.000 1.146 80 T CB -0.200 68.387 68.868 -0.469 0.000 0.865 80 T HN 0.142 nan 8.240 nan 0.000 0.435 81 L N 0.454 121.358 121.223 -0.532 0.000 2.093 81 L HA -0.016 4.325 4.340 0.002 0.000 0.208 81 L C 2.845 179.594 176.870 -0.202 0.000 1.085 81 L CA 1.137 55.681 54.840 -0.493 0.000 0.755 81 L CB -0.464 41.082 42.059 -0.855 0.000 0.904 81 L HN 0.149 nan 8.230 nan 0.000 0.435 82 R N 0.331 120.741 120.500 -0.149 0.000 2.083 82 R HA -0.166 4.175 4.340 0.002 0.000 0.237 82 R C 2.235 178.539 176.300 0.007 0.000 1.137 82 R CA 1.679 57.760 56.100 -0.031 0.000 0.951 82 R CB -0.556 29.739 30.300 -0.008 0.000 0.851 82 R HN 0.390 nan 8.270 nan 0.000 0.434 83 G N -0.179 108.576 108.800 -0.075 0.000 2.421 83 G HA2 -0.273 3.688 3.960 0.002 0.000 0.216 83 G HA3 -0.273 3.688 3.960 0.002 0.000 0.216 83 G C 0.978 175.900 174.900 0.037 0.000 1.171 83 G CA 0.824 45.899 45.100 -0.043 0.000 0.775 83 G HN 0.326 nan 8.290 nan 0.000 0.543 84 Y N -0.020 120.214 120.300 -0.109 0.000 2.151 84 Y HA -0.096 4.455 4.550 0.002 0.000 0.284 84 Y C 2.201 177.921 175.900 -0.300 0.000 1.166 84 Y CA 0.476 58.430 58.100 -0.243 0.000 1.163 84 Y CB -0.931 37.298 38.460 -0.386 0.000 0.974 84 Y HN 0.316 nan 8.280 nan 0.000 0.511 85 Y N -0.040 120.334 120.300 0.124 0.000 2.462 85 Y HA 0.122 4.672 4.550 0.001 0.000 0.293 85 Y C 0.506 176.443 175.900 0.062 0.000 1.195 85 Y CA -0.365 57.789 58.100 0.090 0.000 1.276 85 Y CB -1.111 37.413 38.460 0.107 0.000 1.082 85 Y HN 0.189 nan 8.280 nan 0.000 0.514 86 N N 1.527 120.312 118.700 0.141 0.000 2.707 86 N HA -0.259 4.482 4.740 0.002 0.000 0.253 86 N C -0.572 175.005 175.510 0.112 0.000 0.998 86 N CA 0.116 53.226 53.050 0.099 0.000 0.751 86 N CB -0.649 37.884 38.487 0.075 0.000 0.920 86 N HN 0.554 nan 8.380 nan 0.000 0.539 87 Q N 0.188 120.060 119.800 0.119 0.000 2.227 87 Q HA 0.400 4.741 4.340 0.002 0.000 0.245 87 Q C 0.271 176.334 176.000 0.105 0.000 0.926 87 Q CA -0.473 55.398 55.803 0.114 0.000 0.895 87 Q CB 1.608 30.388 28.738 0.070 0.000 1.230 87 Q HN 0.218 nan 8.270 nan 0.000 0.450 88 S N 0.487 116.260 115.700 0.122 0.000 2.580 88 S HA -0.059 4.412 4.470 0.002 0.000 0.266 88 S C 0.594 175.269 174.600 0.125 0.000 1.354 88 S CA -0.057 58.206 58.200 0.105 0.000 1.008 88 S CB 0.403 63.660 63.200 0.095 0.000 0.898 88 S HN 0.718 nan 8.310 nan 0.000 0.555 89 E N 1.564 121.819 120.200 0.091 0.000 2.465 89 E HA 0.347 4.698 4.350 0.002 0.000 0.195 89 E C 0.991 177.638 176.600 0.078 0.000 1.028 89 E CA 0.210 56.665 56.400 0.092 0.000 0.899 89 E CB 0.072 29.811 29.700 0.065 0.000 1.032 89 E HN 0.538 nan 8.360 nan 0.000 0.468 90 A N 1.336 124.198 122.820 0.070 0.000 2.044 90 A HA 0.301 4.622 4.320 0.002 0.000 0.213 90 A C 1.427 179.025 177.584 0.023 0.000 1.169 90 A CA 0.500 52.562 52.037 0.041 0.000 0.724 90 A CB -0.064 18.955 19.000 0.031 0.000 0.840 90 A HN 0.284 nan 8.150 nan 0.000 0.463 91 G N -0.349 108.471 108.800 0.033 0.000 2.507 91 G HA2 0.413 4.374 3.960 0.002 0.000 0.271 91 G HA3 0.413 4.374 3.960 0.002 0.000 0.271 91 G C -0.099 174.700 174.900 -0.169 0.000 1.189 91 G CA 0.325 45.376 45.100 -0.081 0.000 0.859 91 G HN 0.247 nan 8.290 nan 0.000 0.542 92 S N 0.096 115.623 115.700 -0.289 0.000 2.480 92 S HA 0.550 5.021 4.470 0.002 0.000 0.286 92 S C -0.499 173.781 174.600 -0.534 0.000 1.180 92 S CA -0.639 57.412 58.200 -0.248 0.000 1.075 92 S CB 0.311 63.427 63.200 -0.140 0.000 0.996 92 S HN 0.621 nan 8.310 nan 0.000 0.487 93 H N 1.055 120.112 119.070 -0.021 0.000 2.834 93 H HA 0.590 5.147 4.556 0.001 0.000 0.369 93 H C -0.556 174.738 175.328 -0.057 0.000 1.174 93 H CA -0.611 55.379 56.048 -0.095 0.000 1.165 93 H CB 2.061 31.786 29.762 -0.062 0.000 1.820 93 H HN 0.503 nan 8.280 nan 0.000 0.558 94 T N 1.597 116.138 114.554 -0.023 0.000 2.848 94 T HA 0.453 4.804 4.350 0.002 0.000 0.285 94 T C -0.889 173.838 174.700 0.045 0.000 0.995 94 T CA -0.691 61.412 62.100 0.006 0.000 0.970 94 T CB 1.241 70.082 68.868 -0.046 0.000 0.976 94 T HN 0.201 nan 8.240 nan 0.000 0.441 95 V N 3.568 123.551 119.914 0.115 0.000 2.555 95 V HA 0.537 4.657 4.120 0.002 0.000 0.302 95 V C -0.443 175.633 176.094 -0.031 0.000 1.038 95 V CA -0.725 61.631 62.300 0.092 0.000 0.887 95 V CB 1.882 33.817 31.823 0.187 0.000 0.991 95 V HN 0.826 nan 8.190 nan 0.000 0.434 96 Q N 3.353 123.088 119.800 -0.107 0.000 2.347 96 Q HA 0.653 4.994 4.340 0.002 0.000 0.271 96 Q C -0.883 175.070 176.000 -0.078 0.000 1.064 96 Q CA -0.706 55.064 55.803 -0.055 0.000 0.800 96 Q CB 3.265 32.015 28.738 0.020 0.000 1.304 96 Q HN 0.652 nan 8.270 nan 0.000 0.438 97 R N 2.516 123.061 120.500 0.075 0.000 2.686 97 R HA 0.642 4.983 4.340 0.002 0.000 0.283 97 R C -1.688 174.759 176.300 0.244 0.000 0.978 97 R CA -0.605 55.607 56.100 0.187 0.000 0.897 97 R CB 1.702 32.209 30.300 0.345 0.000 1.192 97 R HN 0.591 nan 8.270 nan 0.000 0.457 98 M N 4.918 124.594 119.600 0.128 0.000 2.324 98 M HA 0.341 4.822 4.480 0.002 0.000 0.288 98 M C -2.150 174.198 176.300 0.081 0.000 1.097 98 M CA -0.624 54.639 55.300 -0.060 0.000 0.928 98 M CB 1.901 34.398 32.600 -0.170 0.000 1.648 98 M HN 0.714 nan 8.290 nan 0.000 0.460 99 Y N 1.502 121.874 120.300 0.120 0.000 2.597 99 Y HA 0.938 5.489 4.550 0.001 0.000 0.340 99 Y C -0.518 175.573 175.900 0.317 0.000 1.097 99 Y CA -0.484 57.788 58.100 0.287 0.000 1.037 99 Y CB 1.208 39.937 38.460 0.448 0.000 1.305 99 Y HN 0.950 nan 8.280 nan 0.000 0.463 100 G N -0.536 108.668 108.800 0.674 0.000 2.317 100 G HA2 0.501 4.462 3.960 0.002 0.000 0.293 100 G HA3 0.501 4.462 3.960 0.002 0.000 0.293 100 G C -1.674 173.538 174.900 0.521 0.000 1.287 100 G CA -0.409 45.021 45.100 0.550 0.000 0.850 100 G HN 1.710 nan 8.290 nan 0.000 0.515 101 c N -0.899 117.939 118.600 0.396 0.000 3.086 101 c HA 0.890 5.461 4.570 0.002 0.000 0.311 101 c C -1.523 172.694 174.090 0.212 0.000 1.260 101 c CA -1.207 55.317 56.329 0.325 0.000 1.426 101 c CB 1.696 44.400 42.510 0.323 0.000 1.826 101 c HN 0.747 nan 8.230 nan 0.000 0.474 102 D N 1.212 121.669 120.400 0.095 0.000 2.350 102 D HA 0.685 5.327 4.640 0.002 0.000 0.245 102 D C -0.160 176.106 176.300 -0.057 0.000 1.036 102 D CA -0.071 53.953 54.000 0.040 0.000 0.848 102 D CB 2.180 43.007 40.800 0.044 0.000 1.307 102 D HN 1.006 nan 8.370 nan 0.000 0.469 103 V N -1.521 118.403 119.914 0.016 0.000 3.001 103 V HA 0.969 5.090 4.120 0.002 0.000 0.314 103 V C 0.492 176.632 176.094 0.077 0.000 1.099 103 V CA -0.735 61.592 62.300 0.046 0.000 0.989 103 V CB 1.583 33.465 31.823 0.099 0.000 1.040 103 V HN 0.510 nan 8.190 nan 0.000 0.434 104 G N 0.818 109.681 108.800 0.105 0.000 2.510 104 G HA2 0.410 4.371 3.960 0.002 0.000 0.280 104 G HA3 0.410 4.371 3.960 0.002 0.000 0.280 104 G C 0.784 175.811 174.900 0.213 0.000 1.386 104 G CA 0.150 45.313 45.100 0.105 0.000 1.047 104 G HN 0.973 nan 8.290 nan 0.000 0.527 105 S N 0.428 116.219 115.700 0.152 0.000 2.399 105 S HA -0.131 4.340 4.470 0.002 0.000 0.231 105 S C 1.776 176.493 174.600 0.194 0.000 1.022 105 S CA 1.698 60.007 58.200 0.182 0.000 0.983 105 S CB -0.200 63.044 63.200 0.074 0.000 0.803 105 S HN 0.766 nan 8.310 nan 0.000 0.480 106 D N -1.393 119.089 120.400 0.137 0.000 2.328 106 D HA -0.065 4.576 4.640 0.002 0.000 0.226 106 D C -0.201 176.203 176.300 0.173 0.000 1.066 106 D CA -0.109 53.919 54.000 0.046 0.000 0.861 106 D CB -0.481 40.335 40.800 0.028 0.000 0.912 106 D HN 0.392 nan 8.370 nan 0.000 0.521 107 W N 0.685 122.017 121.300 0.054 0.000 3.160 107 W HA -0.236 4.425 4.660 0.002 0.000 0.299 107 W C -0.188 176.365 176.519 0.055 0.000 1.141 107 W CA -0.524 56.853 57.345 0.053 0.000 0.612 107 W CB -2.497 26.974 29.460 0.019 0.000 2.186 107 W HN 0.064 nan 8.180 nan 0.000 1.364 108 R N 0.239 120.887 120.500 0.247 0.000 2.457 108 R HA 0.426 4.767 4.340 0.002 0.000 0.284 108 R C 0.300 176.714 176.300 0.190 0.000 1.024 108 R CA -1.128 55.088 56.100 0.193 0.000 1.025 108 R CB 0.493 30.877 30.300 0.139 0.000 1.063 108 R HN -0.121 nan 8.270 nan 0.000 0.493 109 F N 2.719 122.707 119.950 0.062 0.000 2.612 109 F HA -0.091 4.437 4.527 0.002 0.000 0.389 109 F C 0.464 176.286 175.800 0.037 0.000 1.055 109 F CA 0.608 58.635 58.000 0.045 0.000 1.232 109 F CB 0.392 39.407 39.000 0.024 0.000 1.044 109 F HN 0.436 nan 8.300 nan 0.000 0.560 110 L N 5.263 126.108 121.223 -0.631 0.000 2.433 110 L HA 0.284 4.625 4.340 0.002 0.000 0.200 110 L C 0.304 176.690 176.870 -0.806 0.000 1.059 110 L CA 0.029 54.576 54.840 -0.490 0.000 0.835 110 L CB 0.002 41.915 42.059 -0.243 0.000 1.076 110 L HN 0.679 nan 8.230 nan 0.000 0.481 111 R N -0.968 118.853 120.500 -1.131 0.000 2.712 111 R HA 0.590 4.931 4.340 0.002 0.000 0.272 111 R C -1.173 174.805 176.300 -0.536 0.000 1.032 111 R CA -0.661 54.947 56.100 -0.819 0.000 0.874 111 R CB 1.089 31.099 30.300 -0.483 0.000 1.256 111 R HN -0.087 nan 8.270 nan 0.000 0.468 112 G N 0.383 109.074 108.800 -0.182 0.000 2.533 112 G HA2 0.736 4.697 3.960 0.002 0.000 0.304 112 G HA3 0.736 4.697 3.960 0.002 0.000 0.304 112 G C -1.856 172.959 174.900 -0.143 0.000 1.263 112 G CA -0.775 44.381 45.100 0.094 0.000 0.964 112 G HN 0.401 nan 8.290 nan 0.000 0.479 113 Y N -0.468 119.982 120.300 0.252 0.000 2.552 113 Y HA 0.548 5.098 4.550 0.001 0.000 0.337 113 Y C -0.535 175.595 175.900 0.384 0.000 1.094 113 Y CA -0.992 57.259 58.100 0.252 0.000 1.028 113 Y CB 2.845 41.422 38.460 0.195 0.000 1.321 113 Y HN 0.667 nan 8.280 nan 0.000 0.456 114 H N 2.794 122.135 119.070 0.451 0.000 3.287 114 H HA 0.354 4.911 4.556 0.002 0.000 0.330 114 H C -1.907 173.728 175.328 0.511 0.000 1.064 114 H CA -0.467 55.871 56.048 0.484 0.000 1.544 114 H CB 1.210 31.221 29.762 0.415 0.000 1.918 114 H HN 0.942 nan 8.280 nan 0.000 0.477 115 Q N 3.515 123.446 119.800 0.218 0.000 2.413 115 Q HA 0.380 4.721 4.340 0.002 0.000 0.276 115 Q C -1.634 174.574 176.000 0.345 0.000 1.099 115 Q CA -1.103 54.908 55.803 0.347 0.000 0.814 115 Q CB 3.491 32.401 28.738 0.287 0.000 1.379 115 Q HN 0.506 nan 8.270 nan 0.000 0.436 116 Y N 0.067 120.568 120.300 0.335 0.000 2.470 116 Y HA 0.689 5.240 4.550 0.001 0.000 0.341 116 Y C -1.676 174.447 175.900 0.372 0.000 1.021 116 Y CA -0.569 57.753 58.100 0.371 0.000 1.025 116 Y CB 1.819 40.592 38.460 0.521 0.000 1.266 116 Y HN 0.753 nan 8.280 nan 0.000 0.448 117 A N 4.283 127.285 122.820 0.303 0.000 2.454 117 A HA 0.711 5.032 4.320 0.002 0.000 0.302 117 A C -2.588 175.151 177.584 0.259 0.000 1.079 117 A CA -0.621 51.606 52.037 0.318 0.000 0.731 117 A CB 1.307 20.423 19.000 0.193 0.000 1.299 117 A HN 0.693 nan 8.150 nan 0.000 0.413 118 Y N 0.986 121.366 120.300 0.135 0.000 2.361 118 Y HA 0.438 4.989 4.550 0.002 0.000 0.337 118 Y C -0.333 175.579 175.900 0.019 0.000 0.965 118 Y CA -0.833 57.282 58.100 0.024 0.000 1.091 118 Y CB 1.312 39.731 38.460 -0.069 0.000 1.182 118 Y HN 0.881 nan 8.280 nan 0.000 0.450 119 D N 4.476 124.614 120.400 -0.436 0.000 2.708 119 D HA -0.182 4.459 4.640 0.002 0.000 0.236 119 D C 1.109 177.336 176.300 -0.123 0.000 1.146 119 D CA 1.943 55.742 54.000 -0.334 0.000 0.662 119 D CB -1.136 39.386 40.800 -0.463 0.000 1.059 119 D HN 1.287 nan 8.370 nan 0.000 0.428 120 G N -0.212 108.559 108.800 -0.049 0.000 2.153 120 G HA2 -0.367 3.594 3.960 0.002 0.000 0.252 120 G HA3 -0.367 3.594 3.960 0.002 0.000 0.252 120 G C 0.250 175.176 174.900 0.043 0.000 0.994 120 G CA 0.949 46.050 45.100 0.002 0.000 0.698 120 G HN 0.662 nan 8.290 nan 0.000 0.521 121 K N 0.224 120.672 120.400 0.081 0.000 2.422 121 K HA 0.433 4.754 4.320 0.002 0.000 0.251 121 K C -0.754 175.971 176.600 0.208 0.000 0.933 121 K CA -1.006 55.355 56.287 0.124 0.000 0.798 121 K CB 1.128 33.694 32.500 0.110 0.000 1.238 121 K HN -0.038 nan 8.250 nan 0.000 0.428 122 D N 2.742 123.264 120.400 0.203 0.000 2.525 122 D HA -0.077 4.564 4.640 0.002 0.000 0.235 122 D C -0.028 176.476 176.300 0.341 0.000 1.137 122 D CA 0.724 54.879 54.000 0.257 0.000 0.868 122 D CB 0.520 41.439 40.800 0.199 0.000 1.180 122 D HN 0.518 nan 8.370 nan 0.000 0.465 123 Y N 2.609 123.073 120.300 0.274 0.000 2.697 123 Y HA 0.377 4.928 4.550 0.002 0.000 0.268 123 Y C 0.101 176.109 175.900 0.180 0.000 1.092 123 Y CA 0.019 58.280 58.100 0.268 0.000 1.304 123 Y CB 0.789 39.489 38.460 0.400 0.000 1.446 123 Y HN 0.410 nan 8.280 nan 0.000 0.491 124 I N 0.878 121.617 120.570 0.283 0.000 2.722 124 I HA 0.636 4.807 4.170 0.002 0.000 0.292 124 I C -1.864 174.533 176.117 0.466 0.000 1.267 124 I CA -0.899 60.499 61.300 0.164 0.000 1.036 124 I CB 1.946 39.827 38.000 -0.199 0.000 1.281 124 I HN 0.149 nan 8.210 nan 0.000 0.423 125 A N 6.253 129.381 122.820 0.513 0.000 2.475 125 A HA 0.716 5.037 4.320 0.002 0.000 0.301 125 A C -1.821 176.102 177.584 0.565 0.000 1.059 125 A CA -0.536 51.841 52.037 0.567 0.000 0.710 125 A CB 1.787 21.007 19.000 0.367 0.000 1.288 125 A HN 0.629 nan 8.150 nan 0.000 0.408 126 L N 1.658 123.130 121.223 0.416 0.000 2.331 126 L HA 0.401 4.742 4.340 0.002 0.000 0.278 126 L C 0.391 177.228 176.870 -0.054 0.000 1.106 126 L CA 0.201 54.947 54.840 -0.156 0.000 0.824 126 L CB 0.314 42.241 42.059 -0.219 0.000 1.142 126 L HN 0.720 nan 8.230 nan 0.000 0.443 127 K N 3.151 123.460 120.400 -0.151 0.000 2.149 127 K HA 0.036 4.357 4.320 0.002 0.000 0.245 127 K C 0.752 177.299 176.600 -0.088 0.000 1.024 127 K CA -0.083 56.162 56.287 -0.070 0.000 0.899 127 K CB 0.501 32.960 32.500 -0.069 0.000 1.038 127 K HN 0.700 nan 8.250 nan 0.000 0.496 128 E N 1.148 121.309 120.200 -0.065 0.000 2.268 128 E HA -0.203 4.148 4.350 0.002 0.000 0.195 128 E C 0.920 177.482 176.600 -0.063 0.000 0.995 128 E CA 1.430 57.777 56.400 -0.088 0.000 0.836 128 E CB 0.097 29.747 29.700 -0.084 0.000 0.763 128 E HN 0.583 nan 8.360 nan 0.000 0.491 129 D N 0.358 120.720 120.400 -0.064 0.000 2.348 129 D HA -0.186 4.455 4.640 0.002 0.000 0.216 129 D C 0.974 177.229 176.300 -0.075 0.000 0.970 129 D CA 0.365 54.332 54.000 -0.054 0.000 0.889 129 D CB -0.423 40.343 40.800 -0.057 0.000 0.912 129 D HN 0.350 nan 8.370 nan 0.000 0.524 130 L N -1.210 119.944 121.223 -0.114 0.000 3.737 130 L HA -0.267 4.074 4.340 0.002 0.000 0.418 130 L C 0.916 177.674 176.870 -0.187 0.000 1.216 130 L CA 0.227 54.979 54.840 -0.146 0.000 0.915 130 L CB -1.058 40.965 42.059 -0.059 0.000 1.834 130 L HN 0.211 nan 8.230 nan 0.000 0.943 131 R N -1.202 119.160 120.500 -0.231 0.000 2.650 131 R HA 0.249 4.590 4.340 0.002 0.000 0.212 131 R C 0.861 176.995 176.300 -0.276 0.000 0.904 131 R CA 1.082 57.065 56.100 -0.196 0.000 1.021 131 R CB 0.723 30.959 30.300 -0.106 0.000 1.519 131 R HN 0.489 nan 8.270 nan 0.000 0.639 132 S N -0.829 114.670 115.700 -0.335 0.000 2.677 132 S HA 0.685 5.156 4.470 0.002 0.000 0.304 132 S C -1.031 173.271 174.600 -0.497 0.000 1.108 132 S CA -0.795 57.219 58.200 -0.309 0.000 0.944 132 S CB 1.719 64.869 63.200 -0.084 0.000 1.127 132 S HN 0.169 nan 8.310 nan 0.000 0.511 133 W N -0.016 121.312 121.300 0.048 0.000 2.706 133 W HA 0.597 5.258 4.660 0.002 0.000 0.346 133 W C -0.550 175.988 176.519 0.033 0.000 1.071 133 W CA -0.593 56.791 57.345 0.064 0.000 1.206 133 W CB 1.999 31.495 29.460 0.060 0.000 1.413 133 W HN 0.541 nan 8.180 nan 0.000 0.542 134 T N 2.462 117.200 114.554 0.306 0.000 2.809 134 T HA 0.598 4.949 4.350 0.002 0.000 0.296 134 T C -0.445 174.338 174.700 0.139 0.000 1.015 134 T CA -0.465 61.739 62.100 0.174 0.000 0.954 134 T CB 0.701 69.657 68.868 0.146 0.000 0.950 134 T HN 0.476 nan 8.240 nan 0.000 0.450 135 A N 2.376 125.219 122.820 0.038 0.000 2.256 135 A HA 0.730 5.051 4.320 0.002 0.000 0.317 135 A C 1.443 178.986 177.584 -0.069 0.000 1.318 135 A CA -0.553 51.428 52.037 -0.094 0.000 0.894 135 A CB 0.312 19.205 19.000 -0.178 0.000 1.165 135 A HN 0.956 nan 8.150 nan 0.000 0.525 136 A N 2.519 125.306 122.820 -0.055 0.000 1.948 136 A HA 0.054 4.375 4.320 0.002 0.000 0.220 136 A C 0.976 178.566 177.584 0.009 0.000 1.177 136 A CA 2.251 54.297 52.037 0.015 0.000 0.636 136 A CB -0.448 18.602 19.000 0.084 0.000 0.815 136 A HN 0.939 nan 8.150 nan 0.000 0.449 137 D N -5.022 115.353 120.400 -0.042 0.000 3.009 137 D HA 0.317 4.958 4.640 0.002 0.000 0.318 137 D C 0.516 176.759 176.300 -0.095 0.000 1.273 137 D CA -0.185 53.805 54.000 -0.017 0.000 1.001 137 D CB -0.276 40.574 40.800 0.084 0.000 1.411 137 D HN -0.105 nan 8.370 nan 0.000 0.577 138 M N 0.570 120.120 119.600 -0.083 0.000 2.123 138 M HA 0.242 4.723 4.480 0.002 0.000 0.263 138 M C 1.855 177.999 176.300 -0.261 0.000 1.069 138 M CA 2.534 57.744 55.300 -0.149 0.000 1.133 138 M CB -0.989 31.542 32.600 -0.114 0.000 1.356 138 M HN 0.563 nan 8.290 nan 0.000 0.415 139 A N -0.216 122.421 122.820 -0.303 0.000 1.940 139 A HA 0.026 4.347 4.320 0.002 0.000 0.219 139 A C 2.309 179.603 177.584 -0.484 0.000 1.176 139 A CA 1.942 53.683 52.037 -0.493 0.000 0.631 139 A CB -1.410 17.187 19.000 -0.672 0.000 0.814 139 A HN 0.641 nan 8.150 nan 0.000 0.446 140 A N -1.297 121.236 122.820 -0.477 0.000 2.121 140 A HA -0.105 4.216 4.320 0.002 0.000 0.218 140 A C 1.994 179.238 177.584 -0.567 0.000 1.154 140 A CA 1.326 52.851 52.037 -0.854 0.000 0.679 140 A CB -0.324 18.072 19.000 -1.007 0.000 0.795 140 A HN 0.506 nan 8.150 nan 0.000 0.458 141 Q N -0.509 119.054 119.800 -0.395 0.000 2.230 141 Q HA -0.092 4.249 4.340 0.002 0.000 0.202 141 Q C 1.991 177.806 176.000 -0.307 0.000 0.963 141 Q CA 1.807 57.435 55.803 -0.291 0.000 0.866 141 Q CB -0.757 27.857 28.738 -0.208 0.000 0.931 141 Q HN 0.664 nan 8.270 nan 0.000 0.452 142 T N 0.638 114.945 114.554 -0.412 0.000 2.737 142 T HA -0.088 4.263 4.350 0.002 0.000 0.265 142 T C 1.886 176.368 174.700 -0.363 0.000 1.038 142 T CA 1.759 63.614 62.100 -0.409 0.000 1.144 142 T CB -0.240 68.211 68.868 -0.696 0.000 0.866 142 T HN 0.301 nan 8.240 nan 0.000 0.434 143 T N 1.639 115.899 114.554 -0.490 0.000 2.821 143 T HA -0.052 4.299 4.350 0.002 0.000 0.267 143 T C 1.956 176.139 174.700 -0.862 0.000 1.046 143 T CA 1.150 62.847 62.100 -0.672 0.000 1.139 143 T CB -0.146 68.242 68.868 -0.800 0.000 0.871 143 T HN 0.400 nan 8.240 nan 0.000 0.454 144 K N 0.301 120.299 120.400 -0.671 0.000 2.032 144 K HA -0.241 4.080 4.320 0.002 0.000 0.209 144 K C 2.264 178.671 176.600 -0.321 0.000 1.048 144 K CA 1.812 57.777 56.287 -0.536 0.000 0.927 144 K CB -0.234 32.083 32.500 -0.306 0.000 0.712 144 K HN 0.443 nan 8.250 nan 0.000 0.441 145 H N 0.569 119.482 119.070 -0.261 0.000 2.387 145 H HA -0.037 4.520 4.556 0.002 0.000 0.299 145 H C 1.545 176.811 175.328 -0.103 0.000 1.090 145 H CA 2.076 58.034 56.048 -0.150 0.000 1.332 145 H CB 0.237 29.918 29.762 -0.135 0.000 1.386 145 H HN 0.178 nan 8.280 nan 0.000 0.516 146 K N -0.715 119.556 120.400 -0.215 0.000 2.097 146 K HA -0.143 4.178 4.320 0.002 0.000 0.205 146 K C 1.803 178.417 176.600 0.025 0.000 1.050 146 K CA 1.211 57.435 56.287 -0.103 0.000 0.938 146 K CB -0.130 32.379 32.500 0.015 0.000 0.718 146 K HN 0.362 nan 8.250 nan 0.000 0.442 147 W N 1.938 123.027 121.300 -0.351 0.000 2.436 147 W HA -0.032 4.629 4.660 0.002 0.000 0.284 147 W C 1.729 178.118 176.519 -0.218 0.000 1.225 147 W CA 0.527 57.647 57.345 -0.374 0.000 1.271 147 W CB -0.394 28.593 29.460 -0.789 0.000 1.114 147 W HN 0.172 nan 8.180 nan 0.000 0.559 148 E N -0.175 120.001 120.200 -0.041 0.000 2.046 148 E HA -0.101 4.250 4.350 0.002 0.000 0.190 148 E C 2.365 178.842 176.600 -0.205 0.000 0.982 148 E CA 1.314 57.667 56.400 -0.078 0.000 0.800 148 E CB -0.509 29.140 29.700 -0.085 0.000 0.756 148 E HN 0.100 nan 8.360 nan 0.000 0.449 149 A N 1.388 124.061 122.820 -0.244 0.000 1.940 149 A HA -0.102 4.219 4.320 0.002 0.000 0.219 149 A C 2.259 179.871 177.584 0.046 0.000 1.176 149 A CA 1.722 53.671 52.037 -0.148 0.000 0.631 149 A CB -0.465 18.397 19.000 -0.230 0.000 0.814 149 A HN 0.271 nan 8.150 nan 0.000 0.446 150 A N -2.300 120.541 122.820 0.035 0.000 2.251 150 A HA 0.225 4.546 4.320 0.002 0.000 0.209 150 A C 0.612 178.297 177.584 0.168 0.000 1.187 150 A CA 0.384 52.471 52.037 0.083 0.000 0.823 150 A CB -0.669 18.332 19.000 0.002 0.000 0.846 150 A HN 0.633 nan 8.150 nan 0.000 0.486 151 H N -1.477 117.593 119.070 0.001 0.000 2.713 151 H HA -0.142 4.415 4.556 0.002 0.000 0.311 151 H C 1.093 176.428 175.328 0.013 0.000 1.175 151 H CA 0.406 56.469 56.048 0.026 0.000 1.143 151 H CB -1.794 27.966 29.762 -0.003 0.000 1.434 151 H HN 0.314 nan 8.280 nan 0.000 0.418 152 V N -0.148 119.816 119.914 0.082 0.000 2.490 152 V HA -0.291 3.830 4.120 0.002 0.000 0.250 152 V C 2.622 178.773 176.094 0.096 0.000 1.061 152 V CA 2.049 64.324 62.300 -0.042 0.000 1.064 152 V CB -0.556 31.063 31.823 -0.341 0.000 0.670 152 V HN 0.719 nan 8.190 nan 0.000 0.461 153 A N -0.224 122.759 122.820 0.272 0.000 1.933 153 A HA -0.234 4.087 4.320 0.002 0.000 0.218 153 A C 2.188 179.765 177.584 -0.011 0.000 1.175 153 A CA 1.818 53.886 52.037 0.052 0.000 0.628 153 A CB -0.397 18.540 19.000 -0.104 0.000 0.814 153 A HN 0.637 nan 8.150 nan 0.000 0.444 154 E N -0.329 119.894 120.200 0.038 0.000 2.106 154 E HA -0.207 4.144 4.350 0.002 0.000 0.192 154 E C 2.245 178.844 176.600 -0.001 0.000 0.984 154 E CA 1.231 57.647 56.400 0.026 0.000 0.806 154 E CB -0.214 29.533 29.700 0.079 0.000 0.750 154 E HN 0.759 nan 8.360 nan 0.000 0.458 155 Q N 0.486 120.278 119.800 -0.013 0.000 2.079 155 Q HA -0.111 4.230 4.340 0.002 0.000 0.200 155 Q C 2.327 178.298 176.000 -0.049 0.000 0.974 155 Q CA 0.993 56.765 55.803 -0.050 0.000 0.840 155 Q CB -0.058 28.617 28.738 -0.105 0.000 0.898 155 Q HN 0.294 nan 8.270 nan 0.000 0.430 156 L N 0.069 121.253 121.223 -0.066 0.000 2.109 156 L HA -0.105 4.236 4.340 0.002 0.000 0.207 156 L C 2.633 179.528 176.870 0.043 0.000 1.086 156 L CA 0.828 55.645 54.840 -0.038 0.000 0.760 156 L CB -0.314 41.689 42.059 -0.094 0.000 0.910 156 L HN 0.152 nan 8.230 nan 0.000 0.437 157 R N 0.367 120.863 120.500 -0.005 0.000 2.096 157 R HA -0.177 4.164 4.340 0.002 0.000 0.235 157 R C 2.288 178.566 176.300 -0.035 0.000 1.127 157 R CA 1.361 57.446 56.100 -0.025 0.000 0.968 157 R CB -0.161 30.106 30.300 -0.055 0.000 0.861 157 R HN 0.351 nan 8.270 nan 0.000 0.440 158 A N -0.084 122.731 122.820 -0.008 0.000 1.898 158 A HA -0.210 4.111 4.320 0.002 0.000 0.216 158 A C 1.957 179.558 177.584 0.029 0.000 1.181 158 A CA 1.276 53.309 52.037 -0.007 0.000 0.620 158 A CB -0.771 18.234 19.000 0.008 0.000 0.819 158 A HN 0.604 nan 8.150 nan 0.000 0.442 159 Y N 0.508 120.789 120.300 -0.031 0.000 2.133 159 Y HA -0.107 4.444 4.550 0.002 0.000 0.287 159 Y C 1.953 177.889 175.900 0.060 0.000 1.134 159 Y CA 1.805 59.911 58.100 0.009 0.000 1.133 159 Y CB -0.391 38.050 38.460 -0.032 0.000 0.987 159 Y HN 0.184 nan 8.280 nan 0.000 0.502 160 L N 0.220 121.456 121.223 0.021 0.000 2.042 160 L HA -0.236 4.105 4.340 0.002 0.000 0.210 160 L C 2.273 179.119 176.870 -0.041 0.000 1.076 160 L CA 2.037 56.897 54.840 0.033 0.000 0.749 160 L CB -0.543 41.656 42.059 0.233 0.000 0.893 160 L HN 0.317 nan 8.230 nan 0.000 0.432 161 E N -0.719 119.344 120.200 -0.227 0.000 2.299 161 E HA -0.030 4.321 4.350 0.002 0.000 0.193 161 E C 1.771 178.213 176.600 -0.263 0.000 0.998 161 E CA 0.580 56.670 56.400 -0.516 0.000 0.851 161 E CB 0.130 29.460 29.700 -0.616 0.000 0.795 161 E HN 0.548 nan 8.360 nan 0.000 0.492 162 G N 0.324 109.026 108.800 -0.163 0.000 2.529 162 G HA2 -0.085 3.876 3.960 0.002 0.000 0.220 162 G HA3 -0.085 3.876 3.960 0.002 0.000 0.220 162 G C 1.376 176.238 174.900 -0.062 0.000 1.976 162 G CA 0.417 45.462 45.100 -0.092 0.000 0.789 162 G HN 0.033 nan 8.290 nan 0.000 0.695 163 T N 0.562 115.090 114.554 -0.044 0.000 2.649 163 T HA -0.292 4.059 4.350 0.002 0.000 0.268 163 T C 2.294 177.010 174.700 0.027 0.000 1.036 163 T CA 1.734 63.877 62.100 0.071 0.000 1.157 163 T CB -0.757 68.192 68.868 0.135 0.000 0.861 163 T HN 0.371 nan 8.240 nan 0.000 0.445 164 c N 0.954 119.324 118.600 -0.383 0.000 2.413 164 c HA -0.063 4.508 4.570 0.002 0.000 0.277 164 c C 2.808 176.924 174.090 0.044 0.000 1.228 164 c CA 0.783 56.978 56.329 -0.224 0.000 1.731 164 c CB -1.241 41.062 42.510 -0.345 0.000 2.042 164 c HN 0.420 nan 8.230 nan 0.000 0.468 165 V N 0.727 120.664 119.914 0.037 0.000 2.427 165 V HA -0.173 3.948 4.120 0.002 0.000 0.248 165 V C 2.380 178.473 176.094 -0.002 0.000 1.051 165 V CA 2.308 64.650 62.300 0.069 0.000 1.048 165 V CB -0.789 31.111 31.823 0.129 0.000 0.666 165 V HN 0.607 nan 8.190 nan 0.000 0.456 166 E N -0.951 119.236 120.200 -0.021 0.000 2.051 166 E HA -0.262 4.089 4.350 0.002 0.000 0.192 166 E C 2.043 178.484 176.600 -0.264 0.000 0.991 166 E CA 1.916 58.237 56.400 -0.131 0.000 0.799 166 E CB -0.240 29.372 29.700 -0.147 0.000 0.748 166 E HN 0.717 nan 8.360 nan 0.000 0.449 167 W N 0.657 121.830 121.300 -0.210 0.000 2.436 167 W HA -0.066 4.595 4.660 0.002 0.000 0.284 167 W C 2.135 178.287 176.519 -0.612 0.000 1.225 167 W CA 0.107 57.184 57.345 -0.446 0.000 1.271 167 W CB -0.382 28.882 29.460 -0.327 0.000 1.114 167 W HN 0.125 nan 8.180 nan 0.000 0.559 168 L N 1.189 122.353 121.223 -0.098 0.000 2.046 168 L HA -0.137 4.204 4.340 0.002 0.000 0.208 168 L C 2.249 178.909 176.870 -0.351 0.000 1.077 168 L CA 1.901 56.670 54.840 -0.119 0.000 0.747 168 L CB -0.805 41.222 42.059 -0.054 0.000 0.896 168 L HN -0.070 nan 8.230 nan 0.000 0.432 169 R N -0.844 119.434 120.500 -0.369 0.000 2.081 169 R HA -0.144 4.197 4.340 0.002 0.000 0.235 169 R C 2.466 178.528 176.300 -0.397 0.000 1.131 169 R CA 1.482 57.290 56.100 -0.487 0.000 0.960 169 R CB -0.503 29.687 30.300 -0.182 0.000 0.856 169 R HN 0.377 nan 8.270 nan 0.000 0.436 170 R N 0.287 120.565 120.500 -0.370 0.000 2.091 170 R HA -0.191 4.150 4.340 0.002 0.000 0.238 170 R C 1.721 177.889 176.300 -0.220 0.000 1.136 170 R CA 1.705 57.605 56.100 -0.332 0.000 0.959 170 R CB -0.197 29.784 30.300 -0.531 0.000 0.856 170 R HN 0.227 nan 8.270 nan 0.000 0.437 171 Y N 0.764 120.910 120.300 -0.256 0.000 2.200 171 Y HA -0.117 4.434 4.550 0.001 0.000 0.290 171 Y C 2.251 177.731 175.900 -0.699 0.000 1.137 171 Y CA 0.834 58.670 58.100 -0.439 0.000 1.163 171 Y CB -0.665 37.506 38.460 -0.483 0.000 0.988 171 Y HN 0.007 nan 8.280 nan 0.000 0.518 172 L N -0.264 120.646 121.223 -0.521 0.000 2.042 172 L HA -0.238 4.103 4.340 0.002 0.000 0.210 172 L C 2.510 179.175 176.870 -0.341 0.000 1.076 172 L CA 1.859 56.326 54.840 -0.622 0.000 0.749 172 L CB -0.404 41.017 42.059 -1.064 0.000 0.893 172 L HN 0.163 nan 8.230 nan 0.000 0.432 173 E N 0.604 120.686 120.200 -0.197 0.000 2.046 173 E HA -0.172 4.179 4.350 0.002 0.000 0.190 173 E C 1.818 178.388 176.600 -0.049 0.000 0.982 173 E CA 1.582 57.989 56.400 0.011 0.000 0.800 173 E CB -0.139 29.614 29.700 0.089 0.000 0.756 173 E HN 0.420 nan 8.360 nan 0.000 0.449 174 N N -0.882 117.773 118.700 -0.075 0.000 2.223 174 N HA -0.093 4.648 4.740 0.002 0.000 0.185 174 N C 0.958 176.449 175.510 -0.032 0.000 1.016 174 N CA 0.920 53.971 53.050 0.001 0.000 0.863 174 N CB -0.073 38.482 38.487 0.114 0.000 0.983 174 N HN 0.193 nan 8.380 nan 0.000 0.429 175 G N 1.133 109.741 108.800 -0.321 0.000 3.936 175 G HA2 0.041 4.002 3.960 0.002 0.000 0.296 175 G HA3 0.041 4.002 3.960 0.002 0.000 0.296 175 G C 0.987 175.693 174.900 -0.325 0.000 1.121 175 G CA -0.436 44.385 45.100 -0.465 0.000 0.899 175 G HN 0.267 nan 8.290 nan 0.000 0.542 176 K N 0.322 120.629 120.400 -0.155 0.000 2.103 176 K HA -0.135 4.186 4.320 0.002 0.000 0.207 176 K C 1.562 178.155 176.600 -0.012 0.000 1.048 176 K CA 1.509 57.758 56.287 -0.063 0.000 0.930 176 K CB -0.061 32.446 32.500 0.011 0.000 0.716 176 K HN 0.140 nan 8.250 nan 0.000 0.444 177 E N 0.754 120.959 120.200 0.008 0.000 2.171 177 E HA -0.170 4.181 4.350 0.002 0.000 0.197 177 E C 2.018 178.639 176.600 0.035 0.000 0.997 177 E CA 2.307 58.728 56.400 0.035 0.000 0.810 177 E CB -0.260 29.469 29.700 0.049 0.000 0.738 177 E HN 0.773 nan 8.360 nan 0.000 0.467 178 T N -2.847 111.720 114.554 0.022 0.000 3.056 178 T HA 0.175 4.526 4.350 0.002 0.000 0.243 178 T C 1.911 176.600 174.700 -0.019 0.000 0.995 178 T CA -0.193 61.911 62.100 0.007 0.000 1.091 178 T CB -0.414 68.487 68.868 0.054 0.000 0.990 178 T HN 0.007 nan 8.240 nan 0.000 0.464 179 L N 0.891 122.078 121.223 -0.060 0.000 2.083 179 L HA 0.014 4.355 4.340 0.002 0.000 0.209 179 L C 2.436 179.387 176.870 0.134 0.000 1.083 179 L CA 1.408 56.237 54.840 -0.018 0.000 0.752 179 L CB -0.560 41.324 42.059 -0.292 0.000 0.899 179 L HN 0.352 nan 8.230 nan 0.000 0.433 180 Q N 0.163 120.016 119.800 0.089 0.000 2.222 180 Q HA 0.072 4.413 4.340 0.002 0.000 0.206 180 Q C 0.270 176.384 176.000 0.190 0.000 0.877 180 Q CA -0.235 55.678 55.803 0.184 0.000 0.958 180 Q CB 0.264 29.092 28.738 0.152 0.000 1.075 180 Q HN 0.433 nan 8.270 nan 0.000 0.483 181 R N -0.152 120.460 120.500 0.188 0.000 2.528 181 R HA 0.427 4.768 4.340 0.002 0.000 0.271 181 R C -0.542 175.931 176.300 0.288 0.000 1.056 181 R CA -0.149 56.059 56.100 0.180 0.000 1.117 181 R CB 1.196 31.566 30.300 0.117 0.000 1.085 181 R HN -0.214 nan 8.270 nan 0.000 0.530 182 T N 1.554 116.265 114.554 0.261 0.000 3.008 182 T HA 0.164 4.515 4.350 0.002 0.000 0.328 182 T C -1.579 173.304 174.700 0.304 0.000 1.020 182 T CA -0.831 61.464 62.100 0.325 0.000 1.043 182 T CB 0.525 69.539 68.868 0.243 0.000 1.010 182 T HN 0.614 nan 8.240 nan 0.000 0.466 183 D N 3.890 124.508 120.400 0.363 0.000 2.374 183 D HA 0.443 5.084 4.640 0.002 0.000 0.240 183 D C 0.554 176.977 176.300 0.204 0.000 1.229 183 D CA -0.006 54.151 54.000 0.261 0.000 0.895 183 D CB 1.097 42.050 40.800 0.255 0.000 1.046 183 D HN 0.726 nan 8.370 nan 0.000 0.498 184 A N 4.614 127.522 122.820 0.146 0.000 2.498 184 A HA 0.337 4.658 4.320 0.002 0.000 0.239 184 A C -1.956 175.637 177.584 0.015 0.000 1.068 184 A CA -0.922 51.151 52.037 0.059 0.000 0.766 184 A CB -0.099 18.956 19.000 0.091 0.000 1.003 184 A HN 0.323 nan 8.150 nan 0.000 0.497 185 P HA 0.172 nan 4.420 nan 0.000 0.271 185 P C -0.923 176.430 177.300 0.089 0.000 1.218 185 P CA -0.009 63.116 63.100 0.042 0.000 0.780 185 P CB 0.523 32.150 31.700 -0.121 0.000 0.901 186 K N 1.440 121.934 120.400 0.155 0.000 2.253 186 K HA 0.384 4.705 4.320 0.002 0.000 0.277 186 K C 0.461 177.182 176.600 0.201 0.000 1.053 186 K CA -0.396 55.977 56.287 0.143 0.000 0.892 186 K CB 0.729 33.305 32.500 0.128 0.000 1.102 186 K HN 0.491 nan 8.250 nan 0.000 0.469 187 T N 0.371 115.030 114.554 0.174 0.000 2.940 187 T HA 0.602 4.953 4.350 0.002 0.000 0.288 187 T C -0.509 174.357 174.700 0.277 0.000 1.033 187 T CA -0.886 61.340 62.100 0.211 0.000 1.033 187 T CB 1.148 70.081 68.868 0.108 0.000 1.079 187 T HN 0.876 nan 8.240 nan 0.000 0.496 188 H N -0.322 118.861 119.070 0.189 0.000 2.950 188 H HA 0.650 5.207 4.556 0.002 0.000 0.307 188 H C -1.548 173.971 175.328 0.320 0.000 1.403 188 H CA -1.260 54.891 56.048 0.172 0.000 1.145 188 H CB 1.491 31.300 29.762 0.078 0.000 1.844 188 H HN 0.851 nan 8.280 nan 0.000 0.515 189 M N 2.273 122.043 119.600 0.284 0.000 2.457 189 M HA 0.508 4.989 4.480 0.002 0.000 0.300 189 M C -1.285 175.316 176.300 0.502 0.000 1.141 189 M CA -0.473 55.048 55.300 0.369 0.000 0.901 189 M CB 2.434 35.298 32.600 0.440 0.000 1.687 189 M HN 1.038 nan 8.290 nan 0.000 0.449 190 T N -0.216 114.577 114.554 0.398 0.000 2.942 190 T HA 0.582 4.933 4.350 0.002 0.000 0.289 190 T C -1.245 173.366 174.700 -0.148 0.000 1.044 190 T CA -0.580 61.664 62.100 0.241 0.000 1.023 190 T CB 1.550 70.600 68.868 0.303 0.000 1.123 190 T HN 0.843 nan 8.240 nan 0.000 0.512 191 H N 0.279 118.937 119.070 -0.686 0.000 2.782 191 H HA 0.451 5.008 4.556 0.002 0.000 0.347 191 H C -1.229 173.580 175.328 -0.864 0.000 1.038 191 H CA -0.684 54.817 56.048 -0.912 0.000 1.255 191 H CB 0.945 29.765 29.762 -1.571 0.000 1.623 191 H HN 0.729 nan 8.280 nan 0.000 0.525 192 H N 3.778 122.471 119.070 -0.629 0.000 2.800 192 H HA 0.359 4.916 4.556 0.002 0.000 0.322 192 H C -0.584 174.432 175.328 -0.520 0.000 0.979 192 H CA -0.535 55.263 56.048 -0.417 0.000 1.277 192 H CB 1.507 31.108 29.762 -0.268 0.000 1.484 192 H HN 0.779 nan 8.280 nan 0.000 0.512 193 A N 4.368 127.006 122.820 -0.303 0.000 2.639 193 A HA 0.228 4.549 4.320 0.002 0.000 0.295 193 A C 0.394 177.879 177.584 -0.165 0.000 1.443 193 A CA -0.310 51.586 52.037 -0.234 0.000 1.117 193 A CB -0.737 18.212 19.000 -0.085 0.000 1.098 193 A HN 0.395 nan 8.150 nan 0.000 0.552 194 V N 4.256 124.048 119.914 -0.203 0.000 2.353 194 V HA 0.459 4.580 4.120 0.002 0.000 0.264 194 V C 0.652 176.630 176.094 -0.193 0.000 1.049 194 V CA 0.753 62.951 62.300 -0.170 0.000 0.896 194 V CB -0.745 30.973 31.823 -0.175 0.000 1.025 194 V HN 1.691 nan 8.190 nan 0.000 0.475 195 S N 3.711 119.316 115.700 -0.159 0.000 3.914 195 S HA -0.164 4.307 4.470 0.002 0.000 0.674 195 S C -0.566 173.902 174.600 -0.221 0.000 1.528 195 S CA -0.033 58.058 58.200 -0.181 0.000 1.636 195 S CB -0.715 62.348 63.200 -0.229 0.000 0.356 195 S HN 0.673 nan 8.310 nan 0.000 1.280 196 D N 2.222 122.499 120.400 -0.205 0.000 2.341 196 D HA 0.511 5.152 4.640 0.002 0.000 0.245 196 D C 1.244 177.336 176.300 -0.346 0.000 1.106 196 D CA 1.192 55.115 54.000 -0.128 0.000 0.905 196 D CB 0.166 40.986 40.800 0.032 0.000 1.202 196 D HN 1.438 nan 8.370 nan 0.000 0.426 197 H N -1.216 117.846 119.070 -0.014 0.000 3.906 197 H HA -0.237 4.320 4.556 0.002 0.000 0.179 197 H C -0.635 174.676 175.328 -0.028 0.000 0.941 197 H CA 1.797 57.838 56.048 -0.012 0.000 1.232 197 H CB -1.610 28.146 29.762 -0.009 0.000 1.037 197 H HN 0.479 nan 8.280 nan 0.000 0.362 198 E N 0.172 120.193 120.200 -0.298 0.000 2.392 198 E HA 0.889 5.240 4.350 0.002 0.000 0.269 198 E C -0.855 175.607 176.600 -0.230 0.000 0.924 198 E CA -0.975 55.293 56.400 -0.220 0.000 0.784 198 E CB 2.434 31.971 29.700 -0.272 0.000 1.292 198 E HN 0.526 nan 8.360 nan 0.000 0.447 199 A N 0.723 123.384 122.820 -0.265 0.000 2.589 199 A HA 0.567 4.888 4.320 0.002 0.000 0.296 199 A C -1.090 176.230 177.584 -0.439 0.000 1.062 199 A CA -0.676 51.114 52.037 -0.410 0.000 0.686 199 A CB 1.872 20.551 19.000 -0.535 0.000 1.282 199 A HN 0.392 nan 8.150 nan 0.000 0.404 200 T N 2.263 116.543 114.554 -0.457 0.000 2.767 200 T HA 0.556 4.907 4.350 0.002 0.000 0.288 200 T C -0.362 174.093 174.700 -0.407 0.000 0.963 200 T CA -0.035 61.837 62.100 -0.380 0.000 1.019 200 T CB 0.268 68.981 68.868 -0.259 0.000 0.923 200 T HN 0.420 nan 8.240 nan 0.000 0.468 201 L N 3.870 124.839 121.223 -0.424 0.000 2.287 201 L HA 0.567 4.908 4.340 0.002 0.000 0.287 201 L C 0.372 177.175 176.870 -0.111 0.000 1.022 201 L CA -0.730 53.934 54.840 -0.295 0.000 0.814 201 L CB 1.244 43.055 42.059 -0.413 0.000 1.217 201 L HN 0.424 nan 8.230 nan 0.000 0.420 202 R N 3.093 123.623 120.500 0.050 0.000 2.393 202 R HA 0.431 4.772 4.340 0.002 0.000 0.315 202 R C -1.197 175.204 176.300 0.168 0.000 0.952 202 R CA -0.412 55.706 56.100 0.029 0.000 0.842 202 R CB 1.554 31.670 30.300 -0.306 0.000 1.163 202 R HN 0.691 nan 8.270 nan 0.000 0.450 203 c N 6.478 125.228 118.600 0.250 0.000 2.307 203 c HA 0.589 5.160 4.570 0.002 0.000 0.340 203 c C -1.029 173.057 174.090 -0.007 0.000 1.275 203 c CA -0.579 55.840 56.329 0.150 0.000 1.811 203 c CB -0.461 42.048 42.510 -0.002 0.000 2.372 203 c HN 0.901 nan 8.230 nan 0.000 0.531 204 W N 3.884 125.163 121.300 -0.036 0.000 2.627 204 W HA 0.651 5.311 4.660 0.002 0.000 0.339 204 W C -0.162 176.404 176.519 0.077 0.000 1.058 204 W CA -0.453 56.910 57.345 0.029 0.000 1.223 204 W CB 1.582 30.922 29.460 -0.201 0.000 1.389 204 W HN 0.909 nan 8.180 nan 0.000 0.541 205 A N 3.724 126.814 122.820 0.451 0.000 2.357 205 A HA 0.865 5.186 4.320 0.002 0.000 0.295 205 A C -1.491 176.459 177.584 0.609 0.000 1.121 205 A CA -0.550 51.705 52.037 0.363 0.000 0.742 205 A CB 0.579 19.634 19.000 0.092 0.000 1.181 205 A HN 0.673 nan 8.150 nan 0.000 0.454 206 L N 0.929 122.461 121.223 0.515 0.000 2.333 206 L HA 0.583 4.924 4.340 0.002 0.000 0.263 206 L C 0.619 177.672 176.870 0.305 0.000 1.014 206 L CA -0.955 54.128 54.840 0.405 0.000 0.820 206 L CB 2.072 44.310 42.059 0.298 0.000 1.352 206 L HN 0.815 nan 8.230 nan 0.000 0.421 207 S N 1.035 116.806 115.700 0.119 0.000 3.614 207 S HA -0.210 4.261 4.470 0.002 0.000 0.360 207 S C -0.423 174.256 174.600 0.132 0.000 1.023 207 S CA 0.868 59.103 58.200 0.060 0.000 1.114 207 S CB -1.723 61.522 63.200 0.075 0.000 0.907 207 S HN 0.527 nan 8.310 nan 0.000 0.470 208 F N -1.010 119.009 119.950 0.115 0.000 2.507 208 F HA 0.873 5.401 4.527 0.002 0.000 0.327 208 F C -0.573 175.422 175.800 0.326 0.000 1.068 208 F CA -1.597 56.442 58.000 0.065 0.000 0.965 208 F CB 0.944 39.798 39.000 -0.242 0.000 1.192 208 F HN 0.069 nan 8.300 nan 0.000 0.476 209 Y N 2.940 123.507 120.300 0.444 0.000 2.442 209 Y HA 0.546 5.097 4.550 0.002 0.000 0.330 209 Y C -2.947 173.264 175.900 0.518 0.000 1.100 209 Y CA -2.430 55.955 58.100 0.475 0.000 1.034 209 Y CB 2.446 41.099 38.460 0.320 0.000 1.285 209 Y HN 0.489 nan 8.280 nan 0.000 0.440 210 P HA 0.238 nan 4.420 nan 0.000 0.277 210 P C -0.080 177.176 177.300 -0.074 0.000 1.276 210 P CA 0.396 63.044 63.100 -0.753 0.000 0.788 210 P CB 0.785 32.117 31.700 -0.612 0.000 1.114 211 A N -0.916 121.663 122.820 -0.400 0.000 1.969 211 A HA -0.119 4.202 4.320 0.002 0.000 0.218 211 A C 1.078 178.662 177.584 0.000 0.000 1.169 211 A CA 1.117 52.920 52.037 -0.390 0.000 0.635 211 A CB -1.204 17.123 19.000 -1.122 0.000 0.810 211 A HN 0.587 nan 8.150 nan 0.000 0.445 212 E N -0.072 120.059 120.200 -0.115 0.000 2.480 212 E HA 0.351 4.702 4.350 0.002 0.000 0.258 212 E C -0.527 176.032 176.600 -0.068 0.000 0.984 212 E CA 0.502 56.838 56.400 -0.106 0.000 0.930 212 E CB -0.004 29.597 29.700 -0.165 0.000 0.936 212 E HN 0.418 nan 8.360 nan 0.000 0.466 213 I N 2.941 123.470 120.570 -0.068 0.000 2.828 213 I HA 0.274 4.445 4.170 0.002 0.000 0.295 213 I C -1.443 174.615 176.117 -0.098 0.000 1.459 213 I CA -0.338 60.900 61.300 -0.104 0.000 1.015 213 I CB 2.166 39.988 38.000 -0.297 0.000 1.345 213 I HN 0.454 nan 8.210 nan 0.000 0.449 214 T N 7.270 121.769 114.554 -0.092 0.000 2.815 214 T HA 0.553 4.904 4.350 0.002 0.000 0.289 214 T C -0.668 173.992 174.700 -0.065 0.000 1.000 214 T CA -0.397 61.664 62.100 -0.066 0.000 0.958 214 T CB 0.936 69.774 68.868 -0.051 0.000 0.944 214 T HN 0.271 nan 8.240 nan 0.000 0.442 215 L N 4.306 125.494 121.223 -0.057 0.000 2.305 215 L HA 0.700 5.041 4.340 0.002 0.000 0.284 215 L C 0.322 177.173 176.870 -0.031 0.000 1.013 215 L CA -0.784 54.016 54.840 -0.066 0.000 0.819 215 L CB 1.583 43.606 42.059 -0.060 0.000 1.227 215 L HN 0.736 nan 8.230 nan 0.000 0.417 216 T N -2.081 112.444 114.554 -0.049 0.000 2.909 216 T HA 0.564 4.915 4.350 0.002 0.000 0.299 216 T C -1.276 173.434 174.700 0.016 0.000 1.073 216 T CA -0.754 61.367 62.100 0.035 0.000 0.999 216 T CB 1.515 70.415 68.868 0.054 0.000 1.098 216 T HN 0.370 nan 8.240 nan 0.000 0.477 217 W N 0.956 122.350 121.300 0.156 0.000 2.606 217 W HA 0.627 5.287 4.660 0.002 0.000 0.332 217 W C 0.040 176.678 176.519 0.198 0.000 1.052 217 W CA -0.559 56.909 57.345 0.204 0.000 1.223 217 W CB 1.976 31.542 29.460 0.178 0.000 1.383 217 W HN 0.667 nan 8.180 nan 0.000 0.524 218 Q N 2.320 122.439 119.800 0.531 0.000 2.394 218 Q HA 0.505 4.846 4.340 0.002 0.000 0.273 218 Q C -0.849 175.301 176.000 0.252 0.000 1.089 218 Q CA -1.347 54.640 55.803 0.308 0.000 0.812 218 Q CB 3.178 32.035 28.738 0.199 0.000 1.353 218 Q HN 0.374 nan 8.270 nan 0.000 0.438 219 R N 1.916 122.445 120.500 0.049 0.000 2.387 219 R HA 0.227 4.568 4.340 0.002 0.000 0.314 219 R C -0.796 175.425 176.300 -0.131 0.000 0.958 219 R CA 0.036 55.983 56.100 -0.256 0.000 0.846 219 R CB 0.625 30.745 30.300 -0.300 0.000 1.147 219 R HN 0.713 nan 8.270 nan 0.000 0.447 220 D N 2.554 122.872 120.400 -0.137 0.000 3.685 220 D HA -0.242 4.399 4.640 0.002 0.000 0.152 220 D C 0.657 176.956 176.300 -0.000 0.000 0.966 220 D CA 2.098 56.067 54.000 -0.053 0.000 1.085 220 D CB -1.059 39.709 40.800 -0.053 0.000 0.521 220 D HN 0.756 nan 8.370 nan 0.000 0.543 221 G N 0.235 109.035 108.800 0.000 0.000 3.575 221 G HA2 0.268 4.229 3.960 0.002 0.000 0.273 221 G HA3 0.268 4.229 3.960 0.002 0.000 0.273 221 G C -0.239 174.659 174.900 -0.004 0.000 1.053 221 G CA -0.109 44.996 45.100 0.008 0.000 0.803 221 G HN 0.121 nan 8.290 nan 0.000 0.528 222 E N 1.448 121.651 120.200 0.004 0.000 2.191 222 E HA 0.224 4.575 4.350 0.002 0.000 0.278 222 E C -0.837 175.786 176.600 0.037 0.000 0.972 222 E CA -0.606 55.799 56.400 0.009 0.000 0.804 222 E CB 1.640 31.344 29.700 0.007 0.000 1.110 222 E HN 0.083 nan 8.360 nan 0.000 0.394 223 D N 2.039 122.457 120.400 0.030 0.000 2.455 223 D HA -0.008 4.633 4.640 0.002 0.000 0.241 223 D C 0.301 176.655 176.300 0.089 0.000 1.138 223 D CA 0.363 54.398 54.000 0.059 0.000 0.877 223 D CB 0.782 41.600 40.800 0.030 0.000 1.187 223 D HN 0.159 nan 8.370 nan 0.000 0.451 224 Q N 1.527 121.414 119.800 0.145 0.000 2.302 224 Q HA 0.095 4.436 4.340 0.002 0.000 0.332 224 Q C 1.020 177.099 176.000 0.131 0.000 0.913 224 Q CA -0.153 55.739 55.803 0.149 0.000 1.098 224 Q CB 0.438 29.310 28.738 0.224 0.000 1.236 224 Q HN 0.401 nan 8.270 nan 0.000 0.436 225 T N 0.904 115.516 114.554 0.096 0.000 2.665 225 T HA -0.181 4.170 4.350 0.002 0.000 0.268 225 T C 1.554 176.290 174.700 0.060 0.000 1.035 225 T CA 1.416 63.561 62.100 0.075 0.000 1.151 225 T CB 0.207 69.103 68.868 0.047 0.000 0.862 225 T HN 0.302 nan 8.240 nan 0.000 0.438 226 Q N 0.820 120.650 119.800 0.049 0.000 2.378 226 Q HA 0.023 4.364 4.340 0.002 0.000 0.205 226 Q C 0.840 176.860 176.000 0.032 0.000 0.954 226 Q CA 0.825 56.648 55.803 0.034 0.000 0.901 226 Q CB -0.055 28.699 28.738 0.027 0.000 0.981 226 Q HN 0.535 nan 8.270 nan 0.000 0.483 227 D N 0.762 121.188 120.400 0.044 0.000 2.402 227 D HA 0.029 4.670 4.640 0.002 0.000 0.216 227 D C 0.021 176.329 176.300 0.013 0.000 1.128 227 D CA 0.175 54.191 54.000 0.025 0.000 0.833 227 D CB 0.523 41.342 40.800 0.032 0.000 0.971 227 D HN 0.146 nan 8.370 nan 0.000 0.503 228 T N -1.315 113.268 114.554 0.048 0.000 2.795 228 T HA 0.439 4.790 4.350 0.002 0.000 0.282 228 T C 0.003 174.737 174.700 0.055 0.000 0.980 228 T CA -0.896 61.245 62.100 0.069 0.000 1.012 228 T CB 2.530 71.514 68.868 0.193 0.000 0.936 228 T HN -0.242 nan 8.240 nan 0.000 0.457 229 E N 2.501 122.737 120.200 0.059 0.000 2.152 229 E HA 0.435 4.786 4.350 0.002 0.000 0.285 229 E C -1.367 175.260 176.600 0.046 0.000 1.043 229 E CA -0.652 55.787 56.400 0.065 0.000 0.839 229 E CB 0.421 30.200 29.700 0.131 0.000 1.069 229 E HN 0.615 nan 8.360 nan 0.000 0.399 230 L N 6.609 127.781 121.223 -0.085 0.000 2.372 230 L HA 0.401 4.742 4.340 0.002 0.000 0.274 230 L C -0.937 175.704 176.870 -0.382 0.000 0.988 230 L CA -1.018 53.706 54.840 -0.194 0.000 0.833 230 L CB 1.600 43.608 42.059 -0.085 0.000 1.236 230 L HN 0.517 nan 8.230 nan 0.000 0.410 231 V N 1.551 121.020 119.914 -0.741 0.000 2.834 231 V HA 0.478 4.599 4.120 0.002 0.000 0.301 231 V C 0.333 176.189 176.094 -0.398 0.000 1.066 231 V CA -0.766 61.117 62.300 -0.696 0.000 1.052 231 V CB 1.288 32.451 31.823 -1.100 0.000 1.021 231 V HN 0.906 nan 8.190 nan 0.000 0.480 232 E N 1.964 122.006 120.200 -0.263 0.000 2.414 232 E HA 0.090 4.441 4.350 0.002 0.000 0.263 232 E C -0.072 176.460 176.600 -0.114 0.000 1.000 232 E CA -0.317 55.992 56.400 -0.151 0.000 0.914 232 E CB 0.550 30.187 29.700 -0.106 0.000 0.948 232 E HN 0.891 nan 8.360 nan 0.000 0.444 233 T N 5.315 119.840 114.554 -0.048 0.000 2.934 233 T HA 0.052 4.403 4.350 0.002 0.000 0.306 233 T C 0.135 174.881 174.700 0.077 0.000 1.042 233 T CA 0.246 62.374 62.100 0.047 0.000 1.145 233 T CB 0.134 69.040 68.868 0.063 0.000 0.982 233 T HN 0.486 nan 8.240 nan 0.000 0.544 234 R N 2.947 123.531 120.500 0.140 0.000 2.795 234 R HA 0.635 4.976 4.340 0.002 0.000 0.275 234 R C -3.272 173.136 176.300 0.179 0.000 0.981 234 R CA -2.496 53.689 56.100 0.140 0.000 0.917 234 R CB 1.379 31.724 30.300 0.075 0.000 1.202 234 R HN 0.266 nan 8.270 nan 0.000 0.469 235 P HA 0.132 nan 4.420 nan 0.000 0.284 235 P C -0.144 177.065 177.300 -0.152 0.000 1.253 235 P CA -0.293 62.709 63.100 -0.164 0.000 0.800 235 P CB 1.719 33.346 31.700 -0.122 0.000 0.961 236 A N 2.858 125.529 122.820 -0.247 0.000 2.016 236 A HA 0.300 4.621 4.320 0.002 0.000 0.217 236 A C 1.638 179.152 177.584 -0.117 0.000 1.162 236 A CA 1.482 53.437 52.037 -0.136 0.000 0.662 236 A CB -1.276 17.637 19.000 -0.144 0.000 0.812 236 A HN 0.702 nan 8.150 nan 0.000 0.450 237 G N -0.257 108.445 108.800 -0.164 0.000 2.184 237 G HA2 -0.224 3.737 3.960 0.002 0.000 0.206 237 G HA3 -0.224 3.737 3.960 0.002 0.000 0.206 237 G C 0.220 175.052 174.900 -0.113 0.000 0.995 237 G CA 0.786 45.816 45.100 -0.117 0.000 0.651 237 G HN 0.820 nan 8.290 nan 0.000 0.511 238 D N -0.586 119.732 120.400 -0.136 0.000 2.479 238 D HA 0.457 5.098 4.640 0.002 0.000 0.218 238 D C 1.634 177.858 176.300 -0.126 0.000 1.177 238 D CA 0.518 54.454 54.000 -0.108 0.000 0.830 238 D CB -0.168 40.583 40.800 -0.082 0.000 1.014 238 D HN 1.521 nan 8.370 nan 0.000 0.503 239 G N -0.022 108.666 108.800 -0.187 0.000 2.195 239 G HA2 -0.236 3.725 3.960 0.002 0.000 0.224 239 G HA3 -0.236 3.725 3.960 0.002 0.000 0.224 239 G C 0.491 175.255 174.900 -0.227 0.000 0.990 239 G CA 0.337 45.334 45.100 -0.172 0.000 0.639 239 G HN 0.816 nan 8.290 nan 0.000 0.514 240 T N -1.495 112.864 114.554 -0.325 0.000 2.937 240 T HA 0.830 5.181 4.350 0.002 0.000 0.283 240 T C -0.211 174.024 174.700 -0.776 0.000 1.012 240 T CA -0.817 61.101 62.100 -0.304 0.000 0.997 240 T CB 2.251 71.050 68.868 -0.115 0.000 1.136 240 T HN 0.416 nan 8.240 nan 0.000 0.551 241 F N -0.387 119.294 119.950 -0.448 0.000 2.631 241 F HA 0.642 5.169 4.527 0.002 0.000 0.328 241 F C 0.336 175.638 175.800 -0.829 0.000 1.067 241 F CA -0.994 56.625 58.000 -0.636 0.000 0.969 241 F CB 2.325 40.908 39.000 -0.695 0.000 1.332 241 F HN 0.566 nan 8.300 nan 0.000 0.490 242 Q N 0.936 120.645 119.800 -0.152 0.000 2.421 242 Q HA 0.655 4.996 4.340 0.002 0.000 0.280 242 Q C -1.464 174.740 176.000 0.340 0.000 1.085 242 Q CA -1.305 54.608 55.803 0.184 0.000 0.807 242 Q CB 3.813 32.699 28.738 0.246 0.000 1.405 242 Q HN 0.551 nan 8.270 nan 0.000 0.419 243 K N 1.381 122.047 120.400 0.444 0.000 2.598 243 K HA 0.419 4.740 4.320 0.002 0.000 0.271 243 K C -2.044 174.650 176.600 0.157 0.000 0.947 243 K CA -0.584 55.821 56.287 0.196 0.000 0.854 243 K CB 1.733 34.369 32.500 0.226 0.000 1.401 243 K HN 0.753 nan 8.250 nan 0.000 0.415 244 W N 1.095 122.310 121.300 -0.142 0.000 3.031 244 W HA 0.834 5.495 4.660 0.002 0.000 0.337 244 W C -1.846 174.563 176.519 -0.183 0.000 1.187 244 W CA -1.102 56.040 57.345 -0.339 0.000 1.166 244 W CB 1.428 30.302 29.460 -0.976 0.000 1.437 244 W HN 0.679 nan 8.180 nan 0.000 0.551 245 A N 1.378 124.406 122.820 0.347 0.000 2.374 245 A HA 0.874 5.195 4.320 0.002 0.000 0.305 245 A C -1.344 176.612 177.584 0.620 0.000 1.053 245 A CA -0.524 51.752 52.037 0.399 0.000 0.726 245 A CB 1.319 20.497 19.000 0.297 0.000 1.229 245 A HN 1.273 nan 8.150 nan 0.000 0.431 246 A N 0.988 124.082 122.820 0.458 0.000 2.454 246 A HA 0.866 5.187 4.320 0.002 0.000 0.302 246 A C -1.156 176.308 177.584 -0.201 0.000 1.079 246 A CA -0.651 51.469 52.037 0.139 0.000 0.731 246 A CB 1.731 20.775 19.000 0.073 0.000 1.299 246 A HN 2.043 nan 8.150 nan 0.000 0.413 247 V N 1.845 121.399 119.914 -0.600 0.000 2.841 247 V HA 0.584 4.705 4.120 0.002 0.000 0.310 247 V C -1.051 174.700 176.094 -0.572 0.000 1.090 247 V CA -0.500 61.406 62.300 -0.657 0.000 0.930 247 V CB 2.165 33.349 31.823 -1.065 0.000 1.014 247 V HN 0.814 nan 8.190 nan 0.000 0.425 248 V N 7.114 126.792 119.914 -0.393 0.000 2.385 248 V HA 0.509 4.630 4.120 0.002 0.000 0.269 248 V C 0.096 175.966 176.094 -0.373 0.000 1.043 248 V CA 0.032 62.134 62.300 -0.329 0.000 0.906 248 V CB 1.220 32.926 31.823 -0.195 0.000 0.995 248 V HN 0.858 nan 8.190 nan 0.000 0.467 249 V N 4.069 123.727 119.914 -0.426 0.000 2.960 249 V HA 0.791 4.912 4.120 0.002 0.000 0.315 249 V C -2.841 173.164 176.094 -0.148 0.000 1.087 249 V CA -2.954 59.112 62.300 -0.389 0.000 0.982 249 V CB 2.181 33.562 31.823 -0.736 0.000 1.039 249 V HN 0.628 nan 8.190 nan 0.000 0.437 250 P HA 0.249 nan 4.420 nan 0.000 0.276 250 P C -0.153 177.182 177.300 0.058 0.000 1.230 250 P CA 0.149 63.289 63.100 0.067 0.000 0.776 250 P CB 0.923 32.689 31.700 0.109 0.000 0.888 251 S N 2.398 118.132 115.700 0.057 0.000 2.537 251 S HA 0.351 4.822 4.470 0.002 0.000 0.286 251 S C 1.447 176.097 174.600 0.082 0.000 1.299 251 S CA 1.141 59.378 58.200 0.061 0.000 1.067 251 S CB -1.260 61.971 63.200 0.051 0.000 0.864 251 S HN 0.880 nan 8.310 nan 0.000 0.494 252 G N 3.894 112.748 108.800 0.089 0.000 2.175 252 G HA2 -0.205 3.756 3.960 0.002 0.000 0.244 252 G HA3 -0.205 3.756 3.960 0.002 0.000 0.244 252 G C 0.306 175.272 174.900 0.110 0.000 0.982 252 G CA 0.477 45.631 45.100 0.091 0.000 0.641 252 G HN 0.707 nan 8.290 nan 0.000 0.527 253 Q N -0.079 119.802 119.800 0.134 0.000 2.139 253 Q HA 0.143 4.484 4.340 0.002 0.000 0.219 253 Q C 1.822 177.988 176.000 0.276 0.000 0.805 253 Q CA 0.255 56.166 55.803 0.180 0.000 1.024 253 Q CB 0.384 29.234 28.738 0.187 0.000 1.163 253 Q HN 0.654 nan 8.270 nan 0.000 0.485 254 E N 0.885 121.221 120.200 0.226 0.000 2.209 254 E HA -0.236 4.115 4.350 0.002 0.000 0.196 254 E C 1.060 177.897 176.600 0.395 0.000 0.993 254 E CA 1.119 57.677 56.400 0.264 0.000 0.819 254 E CB -0.099 29.668 29.700 0.111 0.000 0.745 254 E HN 0.468 nan 8.360 nan 0.000 0.477 255 Q N 0.197 120.184 119.800 0.312 0.000 2.482 255 Q HA 0.100 4.441 4.340 0.002 0.000 0.209 255 Q C 1.668 177.791 176.000 0.205 0.000 0.961 255 Q CA 0.097 56.057 55.803 0.261 0.000 0.945 255 Q CB 0.074 28.922 28.738 0.183 0.000 1.012 255 Q HN 0.265 nan 8.270 nan 0.000 0.515 256 R N -0.773 119.844 120.500 0.195 0.000 2.276 256 R HA 0.048 4.389 4.340 0.002 0.000 0.196 256 R C -0.219 176.030 176.300 -0.085 0.000 0.961 256 R CA 0.307 56.410 56.100 0.005 0.000 1.024 256 R CB 0.440 30.664 30.300 -0.126 0.000 0.940 256 R HN 0.126 nan 8.270 nan 0.000 0.480 257 Y N 0.516 120.942 120.300 0.209 0.000 2.361 257 Y HA 0.238 4.789 4.550 0.002 0.000 0.332 257 Y C 0.564 176.727 175.900 0.439 0.000 1.101 257 Y CA -0.676 57.627 58.100 0.338 0.000 1.137 257 Y CB 1.770 40.401 38.460 0.286 0.000 1.207 257 Y HN -0.131 nan 8.280 nan 0.000 0.463 258 T N -0.805 114.090 114.554 0.567 0.000 2.886 258 T HA 0.450 4.801 4.350 0.002 0.000 0.292 258 T C -1.062 173.535 174.700 -0.172 0.000 1.012 258 T CA -0.846 61.362 62.100 0.180 0.000 0.982 258 T CB 0.969 69.892 68.868 0.091 0.000 1.018 258 T HN 0.796 nan 8.240 nan 0.000 0.451 259 c N 4.735 122.874 118.600 -0.768 0.000 2.319 259 c HA 0.611 5.182 4.570 0.002 0.000 0.335 259 c C -0.330 173.275 174.090 -0.807 0.000 1.274 259 c CA -0.350 55.294 56.329 -1.141 0.000 1.806 259 c CB -0.781 40.905 42.510 -1.372 0.000 2.329 259 c HN 0.998 nan 8.230 nan 0.000 0.524 260 H N 4.222 123.092 119.070 -0.333 0.000 2.489 260 H HA 0.539 5.096 4.556 0.002 0.000 0.343 260 H C -0.806 174.423 175.328 -0.164 0.000 1.086 260 H CA -0.345 55.596 56.048 -0.179 0.000 1.198 260 H CB 1.862 31.558 29.762 -0.108 0.000 1.490 260 H HN 0.505 nan 8.280 nan 0.000 0.504 261 V N 4.017 123.898 119.914 -0.054 0.000 2.444 261 V HA 0.223 4.344 4.120 0.002 0.000 0.294 261 V C -0.304 175.777 176.094 -0.023 0.000 1.022 261 V CA -0.762 61.500 62.300 -0.063 0.000 0.850 261 V CB 1.825 33.598 31.823 -0.084 0.000 0.992 261 V HN 0.722 nan 8.190 nan 0.000 0.426 262 Q N 4.114 123.899 119.800 -0.026 0.000 2.340 262 Q HA 0.633 4.974 4.340 0.002 0.000 0.268 262 Q C -1.052 174.952 176.000 0.007 0.000 1.031 262 Q CA -0.582 55.215 55.803 -0.009 0.000 0.804 262 Q CB 2.648 31.372 28.738 -0.024 0.000 1.286 262 Q HN 0.821 nan 8.270 nan 0.000 0.448 263 H N 1.012 120.030 119.070 -0.086 0.000 3.064 263 H HA 0.055 4.612 4.556 0.002 0.000 0.352 263 H C -0.280 175.025 175.328 -0.038 0.000 1.260 263 H CA -0.265 55.727 56.048 -0.094 0.000 1.160 263 H CB 2.126 31.803 29.762 -0.141 0.000 1.879 263 H HN 0.883 nan 8.280 nan 0.000 0.544 264 E N 2.014 121.935 120.200 -0.465 0.000 2.204 264 E HA -0.087 4.264 4.350 0.002 0.000 0.195 264 E C 1.476 178.112 176.600 0.059 0.000 0.990 264 E CA 1.283 57.579 56.400 -0.173 0.000 0.821 264 E CB -0.216 29.354 29.700 -0.216 0.000 0.750 264 E HN 0.756 nan 8.360 nan 0.000 0.477 265 G N 0.536 109.527 108.800 0.317 0.000 2.534 265 G HA2 -0.027 3.934 3.960 0.002 0.000 0.217 265 G HA3 -0.027 3.934 3.960 0.002 0.000 0.217 265 G C 0.622 175.630 174.900 0.180 0.000 1.128 265 G CA -0.090 45.186 45.100 0.294 0.000 0.784 265 G HN 0.082 nan 8.290 nan 0.000 0.542 266 L N 0.890 122.210 121.223 0.162 0.000 2.276 266 L HA 0.257 4.598 4.340 0.002 0.000 0.286 266 L C -1.153 175.754 176.870 0.062 0.000 1.061 266 L CA -1.782 53.114 54.840 0.093 0.000 0.807 266 L CB 1.840 43.946 42.059 0.078 0.000 1.177 266 L HN -0.068 nan 8.230 nan 0.000 0.429 267 P HA -0.151 nan 4.420 nan 0.000 0.215 267 P C -0.558 176.758 177.300 0.028 0.000 1.157 267 P CA 1.414 64.536 63.100 0.036 0.000 0.874 267 P CB 0.145 31.864 31.700 0.032 0.000 0.790 268 K N -2.629 117.787 120.400 0.028 0.000 2.482 268 K HA 0.575 4.896 4.320 0.002 0.000 0.257 268 K C -3.164 173.451 176.600 0.026 0.000 0.969 268 K CA -2.502 53.799 56.287 0.023 0.000 0.842 268 K CB 0.981 33.493 32.500 0.020 0.000 1.359 268 K HN -0.342 nan 8.250 nan 0.000 0.441 269 P HA 0.011 nan 4.420 nan 0.000 0.265 269 P C -0.895 176.423 177.300 0.030 0.000 1.187 269 P CA 0.008 63.127 63.100 0.031 0.000 0.766 269 P CB 0.374 32.099 31.700 0.041 0.000 0.820 270 L N 2.309 123.538 121.223 0.011 0.000 2.325 270 L HA 0.407 4.748 4.340 0.002 0.000 0.279 270 L C 0.477 177.302 176.870 -0.076 0.000 1.054 270 L CA -0.229 54.600 54.840 -0.019 0.000 0.804 270 L CB 1.259 43.302 42.059 -0.026 0.000 1.200 270 L HN 0.280 nan 8.230 nan 0.000 0.436 271 T N 3.885 118.375 114.554 -0.106 0.000 2.792 271 T HA 0.650 5.001 4.350 0.002 0.000 0.280 271 T C -0.513 174.067 174.700 -0.200 0.000 0.990 271 T CA -0.438 61.505 62.100 -0.262 0.000 0.960 271 T CB 1.319 70.090 68.868 -0.161 0.000 0.939 271 T HN 0.114 nan 8.240 nan 0.000 0.439 272 L N 2.951 124.013 121.223 -0.267 0.000 2.346 272 L HA 0.718 5.059 4.340 0.002 0.000 0.274 272 L C 0.103 176.934 176.870 -0.065 0.000 1.007 272 L CA -0.622 54.140 54.840 -0.129 0.000 0.818 272 L CB 1.837 43.835 42.059 -0.101 0.000 1.284 272 L HN 0.453 nan 8.230 nan 0.000 0.424 273 R N 1.429 121.961 120.500 0.053 0.000 2.698 273 R HA 0.266 4.607 4.340 0.002 0.000 0.275 273 R C -1.479 174.959 176.300 0.230 0.000 1.001 273 R CA -0.700 55.501 56.100 0.169 0.000 0.896 273 R CB 1.730 32.100 30.300 0.116 0.000 1.218 273 R HN 0.761 nan 8.270 nan 0.000 0.462 274 W N 5.163 126.551 121.300 0.147 0.000 2.210 274 W HA 0.009 4.670 4.660 0.002 0.000 0.330 274 W C 0.043 176.592 176.519 0.050 0.000 1.334 274 W CA 0.266 57.674 57.345 0.105 0.000 1.227 274 W CB 0.721 30.249 29.460 0.114 0.000 1.178 274 W HN 0.754 nan 8.180 nan 0.000 0.560 275 E N 0.000 119.644 120.200 -0.927 0.000 2.725 275 E HA 0.000 4.351 4.350 0.002 0.000 0.291 275 E CA 0.000 55.977 56.400 -0.706 0.000 0.976 275 E CB 0.000 29.253 29.700 -0.744 0.000 0.812 275 E HN 0.000 nan 8.360 nan 0.000 0.440