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 2cm7_1_A DATA FIRST_RESID 3 DATA SEQUENCE MEKEFEQIDK SGSWAAIYQD IRHEASDFPC RVAKLPKNKN RNRYRDVSPF DATA SEQUENCE DHSRIKLHQE DNDYINASLI KMEEAQRSYI LTQGPLPNTC GHFWEMVWEQ DATA SEQUENCE KSRGVVMLNR VMEKGSLKCA QYWPQKEEKE MIFEDTNLKL TLISEDIKSY DATA SEQUENCE YTVRQLELEN LTTQETREIL HFHYTTWPDF GVPESPASFL NFLFKVRESG DATA SEQUENCE SLSPEHGPVV VHCSAGIGRS GTFCLADTCL LLMDKRKDPS SVDIKKVLLE DATA SEQUENCE MRKFRMGLIQ TADQLRFSYL AVIEGAKFIM GDSSVQDQWK ELSHEDL 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 3 M HA 0.000 nan 4.480 nan 0.000 0.227 3 M C 0.000 176.490 176.300 0.317 0.000 1.140 3 M CA 0.000 55.453 55.300 0.255 0.000 0.988 3 M CB 0.000 32.713 32.600 0.188 0.000 1.302 4 E N 2.446 122.771 120.200 0.209 0.000 2.106 4 E HA -0.164 3.976 4.350 -0.349 0.000 0.192 4 E C 1.783 178.518 176.600 0.225 0.000 0.984 4 E CA 2.252 58.779 56.400 0.211 0.000 0.806 4 E CB 0.212 29.984 29.700 0.120 0.000 0.750 4 E HN 0.613 nan 8.360 nan 0.000 0.458 5 K N 0.830 121.324 120.400 0.157 0.000 2.103 5 K HA -0.102 4.009 4.320 -0.349 0.000 0.204 5 K C 1.951 178.613 176.600 0.102 0.000 1.052 5 K CA 1.572 57.927 56.287 0.113 0.000 0.945 5 K CB -0.236 32.309 32.500 0.074 0.000 0.722 5 K HN 0.079 nan 8.250 nan 0.000 0.443 6 E N -0.133 120.147 120.200 0.133 0.000 2.038 6 E HA -0.201 3.939 4.350 -0.349 0.000 0.195 6 E C 1.767 178.371 176.600 0.008 0.000 1.000 6 E CA 1.476 57.923 56.400 0.080 0.000 0.803 6 E CB -0.278 29.532 29.700 0.184 0.000 0.750 6 E HN 0.389 nan 8.360 nan 0.000 0.448 7 F N 2.118 122.073 119.950 0.008 0.000 2.063 7 F HA -0.276 4.041 4.527 -0.350 0.000 0.298 7 F C 2.087 177.895 175.800 0.014 0.000 1.109 7 F CA 2.215 60.211 58.000 -0.005 0.000 1.212 7 F CB -0.214 38.883 39.000 0.161 0.000 0.973 7 F HN 0.053 nan 8.300 nan 0.000 0.480 8 E N -0.401 119.866 120.200 0.112 0.000 2.038 8 E HA -0.344 3.796 4.350 -0.349 0.000 0.195 8 E C 2.224 178.744 176.600 -0.133 0.000 1.000 8 E CA 1.567 57.971 56.400 0.006 0.000 0.803 8 E CB -0.498 29.268 29.700 0.110 0.000 0.750 8 E HN 0.616 nan 8.360 nan 0.000 0.448 9 Q N 0.796 120.525 119.800 -0.118 0.000 2.096 9 Q HA -0.198 3.932 4.340 -0.349 0.000 0.204 9 Q C 2.160 177.995 176.000 -0.275 0.000 0.982 9 Q CA 1.386 57.098 55.803 -0.153 0.000 0.850 9 Q CB -0.072 28.597 28.738 -0.114 0.000 0.901 9 Q HN 0.306 nan 8.270 nan 0.000 0.422 10 I N 0.561 120.863 120.570 -0.446 0.000 2.202 10 I HA -0.246 3.714 4.170 -0.349 0.000 0.242 10 I C 2.015 177.710 176.117 -0.702 0.000 1.091 10 I CA 1.146 61.995 61.300 -0.752 0.000 1.368 10 I CB -0.343 36.828 38.000 -1.382 0.000 1.058 10 I HN 0.248 nan 8.210 nan 0.000 0.410 11 D N 1.157 121.244 120.400 -0.523 0.000 2.092 11 D HA -0.238 4.193 4.640 -0.349 0.000 0.193 11 D C 2.120 178.336 176.300 -0.140 0.000 0.994 11 D CA 1.342 55.233 54.000 -0.181 0.000 0.828 11 D CB -0.144 40.503 40.800 -0.256 0.000 0.963 11 D HN 0.167 nan 8.370 nan 0.000 0.450 12 K N 0.085 120.394 120.400 -0.151 0.000 2.089 12 K HA -0.121 3.989 4.320 -0.349 0.000 0.210 12 K C 1.631 178.173 176.600 -0.098 0.000 1.048 12 K CA 1.649 57.879 56.287 -0.095 0.000 0.926 12 K CB -0.050 32.400 32.500 -0.084 0.000 0.714 12 K HN -0.022 nan 8.250 nan 0.000 0.448 13 S N -0.390 115.221 115.700 -0.149 0.000 2.593 13 S HA 0.132 4.392 4.470 -0.349 0.000 0.217 13 S C 0.738 175.263 174.600 -0.124 0.000 0.966 13 S CA 0.424 58.543 58.200 -0.134 0.000 0.914 13 S CB 0.576 63.678 63.200 -0.164 0.000 0.776 13 S HN 0.637 nan 8.310 nan 0.000 0.523 14 G N 2.467 111.194 108.800 -0.121 0.000 2.366 14 G HA2 -0.288 3.462 3.960 -0.349 0.000 0.299 14 G HA3 -0.288 3.462 3.960 -0.349 0.000 0.299 14 G C 0.468 175.318 174.900 -0.082 0.000 1.020 14 G CA 0.584 45.653 45.100 -0.051 0.000 1.026 14 G HN 0.733 nan 8.290 nan 0.000 0.512 15 S N -2.510 113.052 115.700 -0.231 0.000 2.568 15 S HA 0.193 4.454 4.470 -0.349 0.000 0.232 15 S C 1.491 175.959 174.600 -0.221 0.000 0.975 15 S CA 0.378 58.448 58.200 -0.216 0.000 0.949 15 S CB -0.168 62.879 63.200 -0.255 0.000 0.829 15 S HN 0.554 nan 8.310 nan 0.000 0.479 16 W N 2.588 123.851 121.300 -0.062 0.000 2.301 16 W HA -0.199 4.251 4.660 -0.349 0.000 0.325 16 W C 2.793 179.343 176.519 0.052 0.000 1.250 16 W CA 1.441 58.768 57.345 -0.031 0.000 1.261 16 W CB -0.667 28.759 29.460 -0.056 0.000 1.157 16 W HN 0.444 nan 8.180 nan 0.000 0.473 17 A N 0.153 123.136 122.820 0.272 0.000 2.024 17 A HA -0.110 4.001 4.320 -0.349 0.000 0.220 17 A C 1.983 179.679 177.584 0.186 0.000 1.164 17 A CA 2.344 54.523 52.037 0.236 0.000 0.643 17 A CB -1.142 17.953 19.000 0.158 0.000 0.806 17 A HN 0.273 nan 8.150 nan 0.000 0.451 18 A N -0.131 122.746 122.820 0.096 0.000 1.874 18 A HA 0.084 4.195 4.320 -0.349 0.000 0.214 18 A C 1.995 179.606 177.584 0.045 0.000 1.189 18 A CA 1.266 53.326 52.037 0.039 0.000 0.615 18 A CB -0.383 18.605 19.000 -0.021 0.000 0.830 18 A HN 0.365 nan 8.150 nan 0.000 0.443 19 I N -1.164 119.429 120.570 0.038 0.000 2.127 19 I HA -0.236 3.724 4.170 -0.349 0.000 0.241 19 I C 2.441 178.657 176.117 0.164 0.000 1.075 19 I CA 1.720 63.054 61.300 0.057 0.000 1.334 19 I CB -1.605 36.392 38.000 -0.005 0.000 1.040 19 I HN 0.544 nan 8.210 nan 0.000 0.405 20 Y N 1.903 122.287 120.300 0.140 0.000 2.165 20 Y HA -0.306 4.033 4.550 -0.352 0.000 0.286 20 Y C 2.730 178.701 175.900 0.118 0.000 1.155 20 Y CA 1.995 60.191 58.100 0.160 0.000 1.164 20 Y CB -0.423 38.148 38.460 0.185 0.000 0.978 20 Y HN 0.167 nan 8.280 nan 0.000 0.513 21 Q N 0.395 120.199 119.800 0.008 0.000 2.119 21 Q HA -0.149 3.982 4.340 -0.349 0.000 0.201 21 Q C 1.836 177.800 176.000 -0.060 0.000 0.972 21 Q CA 1.800 57.554 55.803 -0.081 0.000 0.847 21 Q CB -0.344 28.403 28.738 0.016 0.000 0.903 21 Q HN 0.501 nan 8.270 nan 0.000 0.433 22 D N -0.358 120.036 120.400 -0.010 0.000 2.117 22 D HA -0.147 4.284 4.640 -0.349 0.000 0.197 22 D C 1.794 178.118 176.300 0.040 0.000 0.987 22 D CA 0.964 54.980 54.000 0.028 0.000 0.829 22 D CB -0.101 40.716 40.800 0.029 0.000 0.961 22 D HN 0.308 nan 8.370 nan 0.000 0.460 23 I N 0.829 121.392 120.570 -0.012 0.000 2.179 23 I HA -0.253 3.707 4.170 -0.349 0.000 0.242 23 I C 2.507 178.578 176.117 -0.076 0.000 1.088 23 I CA 1.050 62.337 61.300 -0.022 0.000 1.357 23 I CB -0.108 37.895 38.000 0.005 0.000 1.051 23 I HN -0.075 nan 8.210 nan 0.000 0.409 24 R N -0.474 119.910 120.500 -0.193 0.000 2.105 24 R HA -0.241 3.890 4.340 -0.349 0.000 0.239 24 R C 2.304 178.581 176.300 -0.039 0.000 1.135 24 R CA 1.699 57.707 56.100 -0.154 0.000 0.967 24 R CB -0.654 29.511 30.300 -0.225 0.000 0.861 24 R HN 0.460 nan 8.270 nan 0.000 0.442 25 H N 0.938 119.955 119.070 -0.088 0.000 2.395 25 H HA -0.008 4.338 4.556 -0.349 0.000 0.299 25 H C 1.490 176.788 175.328 -0.049 0.000 1.070 25 H CA 1.476 57.490 56.048 -0.057 0.000 1.356 25 H CB 0.227 29.960 29.762 -0.048 0.000 1.401 25 H HN 0.205 nan 8.280 nan 0.000 0.524 26 E N 0.195 120.332 120.200 -0.104 0.000 2.299 26 E HA 0.135 4.275 4.350 -0.349 0.000 0.193 26 E C 0.685 177.209 176.600 -0.128 0.000 0.998 26 E CA 0.212 56.529 56.400 -0.139 0.000 0.851 26 E CB 0.126 29.816 29.700 -0.017 0.000 0.795 26 E HN 0.517 nan 8.360 nan 0.000 0.492 27 A N 1.676 124.445 122.820 -0.086 0.000 2.587 27 A HA -0.010 4.100 4.320 -0.349 0.000 0.235 27 A C 0.445 177.969 177.584 -0.100 0.000 1.044 27 A CA 0.154 52.164 52.037 -0.045 0.000 0.754 27 A CB 0.186 19.186 19.000 0.000 0.000 0.968 27 A HN 0.065 nan 8.150 nan 0.000 0.509 28 S N 0.815 116.459 115.700 -0.092 0.000 2.566 28 S HA 0.246 4.507 4.470 -0.349 0.000 0.280 28 S C -0.025 174.367 174.600 -0.346 0.000 1.343 28 S CA 0.201 58.215 58.200 -0.310 0.000 1.036 28 S CB 0.482 63.516 63.200 -0.277 0.000 0.866 28 S HN 0.754 nan 8.310 nan 0.000 0.526 29 D N 0.675 120.665 120.400 -0.683 0.000 2.473 29 D HA 0.492 4.922 4.640 -0.349 0.000 0.253 29 D C -1.413 174.411 176.300 -0.793 0.000 1.233 29 D CA -0.325 53.394 54.000 -0.468 0.000 0.908 29 D CB 0.231 40.868 40.800 -0.273 0.000 1.170 29 D HN 0.281 nan 8.370 nan 0.000 0.558 30 F N 2.545 122.152 119.950 -0.570 0.000 2.561 30 F HA 0.544 4.862 4.527 -0.348 0.000 0.321 30 F C -1.684 174.077 175.800 -0.065 0.000 1.065 30 F CA -2.175 55.527 58.000 -0.497 0.000 0.934 30 F CB 1.758 40.215 39.000 -0.906 0.000 1.215 30 F HN 0.123 nan 8.300 nan 0.000 0.471 31 P HA 0.028 nan 4.420 nan 0.000 0.267 31 P C -0.648 176.826 177.300 0.290 0.000 1.200 31 P CA -0.030 63.194 63.100 0.206 0.000 0.772 31 P CB 0.387 32.176 31.700 0.149 0.000 0.855 32 C N 2.522 121.954 119.300 0.220 0.000 2.913 32 C HA 0.238 4.488 4.460 -0.349 0.000 0.246 32 C C 1.973 177.019 174.990 0.093 0.000 1.857 32 C CA -0.320 58.814 59.018 0.193 0.000 1.690 32 C CB -1.088 26.761 27.740 0.183 0.000 3.235 32 C HN 0.707 nan 8.230 nan 0.000 0.475 33 R N 0.721 121.269 120.500 0.080 0.000 2.112 33 R HA -0.152 3.979 4.340 -0.349 0.000 0.242 33 R C 1.960 178.248 176.300 -0.020 0.000 1.137 33 R CA 1.777 57.896 56.100 0.031 0.000 0.944 33 R CB -0.410 29.912 30.300 0.038 0.000 0.857 33 R HN 0.461 nan 8.270 nan 0.000 0.435 34 V N 0.953 120.857 119.914 -0.015 0.000 2.295 34 V HA -0.259 3.652 4.120 -0.349 0.000 0.246 34 V C 2.514 178.412 176.094 -0.327 0.000 1.049 34 V CA 1.964 64.209 62.300 -0.091 0.000 1.024 34 V CB -0.866 30.970 31.823 0.021 0.000 0.648 34 V HN 0.450 nan 8.190 nan 0.000 0.447 35 A N -0.672 121.967 122.820 -0.301 0.000 1.978 35 A HA -0.214 3.896 4.320 -0.349 0.000 0.220 35 A C 2.128 179.504 177.584 -0.346 0.000 1.170 35 A CA 1.645 53.363 52.037 -0.532 0.000 0.636 35 A CB -0.353 18.622 19.000 -0.041 0.000 0.810 35 A HN 0.403 nan 8.150 nan 0.000 0.448 36 K N -0.688 119.609 120.400 -0.172 0.000 2.444 36 K HA 0.183 4.294 4.320 -0.349 0.000 0.193 36 K C -0.022 176.515 176.600 -0.104 0.000 1.024 36 K CA -0.230 55.996 56.287 -0.101 0.000 1.077 36 K CB -0.433 32.046 32.500 -0.035 0.000 0.833 36 K HN 0.315 nan 8.250 nan 0.000 0.517 37 L N 1.597 122.731 121.223 -0.147 0.000 2.506 37 L HA 0.004 4.134 4.340 -0.349 0.000 0.281 37 L C -1.279 175.536 176.870 -0.092 0.000 1.228 37 L CA -1.142 53.633 54.840 -0.107 0.000 0.850 37 L CB -0.014 41.973 42.059 -0.120 0.000 1.110 37 L HN -0.069 nan 8.230 nan 0.000 0.496 38 P HA -0.197 nan 4.420 nan 0.000 0.216 38 P C 1.065 178.343 177.300 -0.037 0.000 1.153 38 P CA 1.630 64.708 63.100 -0.037 0.000 0.858 38 P CB 0.108 31.794 31.700 -0.022 0.000 0.789 39 K N -1.521 118.856 120.400 -0.039 0.000 2.439 39 K HA -0.008 4.103 4.320 -0.349 0.000 0.197 39 K C 0.884 177.467 176.600 -0.029 0.000 1.041 39 K CA 1.118 57.391 56.287 -0.024 0.000 0.970 39 K CB -0.457 32.035 32.500 -0.014 0.000 0.773 39 K HN 0.073 nan 8.250 nan 0.000 0.479 40 N N 1.136 119.786 118.700 -0.083 0.000 2.203 40 N HA 0.071 4.601 4.740 -0.349 0.000 0.207 40 N C 0.489 175.968 175.510 -0.051 0.000 1.130 40 N CA 0.066 53.058 53.050 -0.096 0.000 0.861 40 N CB 0.548 38.804 38.487 -0.385 0.000 1.005 40 N HN 0.256 nan 8.380 nan 0.000 0.507 41 K N 1.426 121.803 120.400 -0.038 0.000 2.074 41 K HA -0.139 3.972 4.320 -0.349 0.000 0.209 41 K C 1.103 177.710 176.600 0.012 0.000 1.048 41 K CA 1.532 57.810 56.287 -0.016 0.000 0.926 41 K CB -0.076 32.417 32.500 -0.011 0.000 0.713 41 K HN 0.287 nan 8.250 nan 0.000 0.444 42 N N 0.660 119.375 118.700 0.025 0.000 2.515 42 N HA -0.091 4.440 4.740 -0.349 0.000 0.191 42 N C 0.746 176.295 175.510 0.065 0.000 1.182 42 N CA 0.566 53.636 53.050 0.034 0.000 0.879 42 N CB 0.032 38.540 38.487 0.034 0.000 0.984 42 N HN 0.126 nan 8.380 nan 0.000 0.453 43 R N -0.772 119.793 120.500 0.108 0.000 2.397 43 R HA 0.242 4.372 4.340 -0.349 0.000 0.241 43 R C -0.537 175.863 176.300 0.166 0.000 0.914 43 R CA -0.215 55.990 56.100 0.176 0.000 1.071 43 R CB 0.187 30.672 30.300 0.308 0.000 1.116 43 R HN 0.141 nan 8.270 nan 0.000 0.524 44 N N 0.908 119.670 118.700 0.103 0.000 2.407 44 N HA 0.124 4.655 4.740 -0.349 0.000 0.277 44 N C 0.120 175.609 175.510 -0.035 0.000 0.995 44 N CA -0.192 52.901 53.050 0.071 0.000 0.903 44 N CB 2.075 40.612 38.487 0.084 0.000 1.218 44 N HN 0.023 nan 8.380 nan 0.000 0.487 45 R N 2.153 122.582 120.500 -0.118 0.000 2.073 45 R HA 0.006 4.137 4.340 -0.349 0.000 0.229 45 R C -0.329 175.643 176.300 -0.548 0.000 1.120 45 R CA 1.358 57.233 56.100 -0.374 0.000 0.967 45 R CB 0.230 30.221 30.300 -0.516 0.000 0.862 45 R HN 0.516 nan 8.270 nan 0.000 0.436 46 Y N -0.643 119.673 120.300 0.028 0.000 2.361 46 Y HA 0.352 4.689 4.550 -0.356 0.000 0.337 46 Y C 0.659 176.577 175.900 0.031 0.000 0.965 46 Y CA -1.020 57.099 58.100 0.031 0.000 1.091 46 Y CB 1.780 40.260 38.460 0.032 0.000 1.182 46 Y HN -0.188 nan 8.280 nan 0.000 0.450 47 R N 0.745 121.343 120.500 0.162 0.000 2.200 47 R HA -0.146 3.985 4.340 -0.349 0.000 0.234 47 R C 0.628 176.989 176.300 0.101 0.000 1.127 47 R CA 1.700 57.861 56.100 0.101 0.000 0.989 47 R CB 0.015 30.360 30.300 0.075 0.000 0.869 47 R HN 0.754 nan 8.270 nan 0.000 0.459 48 D N -0.933 119.543 120.400 0.127 0.000 2.369 48 D HA 0.004 4.434 4.640 -0.349 0.000 0.211 48 D C -0.170 176.176 176.300 0.076 0.000 1.077 48 D CA 0.088 54.141 54.000 0.089 0.000 0.842 48 D CB 0.411 41.254 40.800 0.073 0.000 0.947 48 D HN -0.118 nan 8.370 nan 0.000 0.509 49 V N 0.919 120.898 119.914 0.108 0.000 2.349 49 V HA 0.416 4.326 4.120 -0.349 0.000 0.284 49 V C -0.431 175.700 176.094 0.063 0.000 1.014 49 V CA -0.467 61.875 62.300 0.070 0.000 0.826 49 V CB 1.313 33.197 31.823 0.102 0.000 1.009 49 V HN 0.051 nan 8.190 nan 0.000 0.431 50 S N 6.353 122.056 115.700 0.005 0.000 2.570 50 S HA 0.677 4.938 4.470 -0.349 0.000 0.286 50 S C -2.892 171.655 174.600 -0.089 0.000 1.099 50 S CA -1.124 57.086 58.200 0.018 0.000 0.913 50 S CB 2.818 66.047 63.200 0.048 0.000 1.085 50 S HN 0.569 nan 8.310 nan 0.000 0.480 51 P HA 0.317 nan 4.420 nan 0.000 0.280 51 P C -0.891 176.390 177.300 -0.032 0.000 1.244 51 P CA -0.372 62.669 63.100 -0.098 0.000 0.784 51 P CB 0.270 31.968 31.700 -0.004 0.000 0.913 52 F N 1.408 121.372 119.950 0.023 0.000 2.506 52 F HA -0.030 4.292 4.527 -0.343 0.000 0.351 52 F C 1.941 177.719 175.800 -0.037 0.000 1.136 52 F CA -0.237 57.771 58.000 0.013 0.000 1.298 52 F CB 0.304 39.263 39.000 -0.069 0.000 1.145 52 F HN 0.313 nan 8.300 nan 0.000 0.593 53 D N 0.563 121.110 120.400 0.245 0.000 2.117 53 D HA -0.214 4.217 4.640 -0.349 0.000 0.197 53 D C 1.912 178.270 176.300 0.097 0.000 0.987 53 D CA 1.964 56.054 54.000 0.149 0.000 0.829 53 D CB -0.448 40.437 40.800 0.143 0.000 0.961 53 D HN 0.719 nan 8.370 nan 0.000 0.460 54 H N -0.073 119.030 119.070 0.055 0.000 2.457 54 H HA 0.042 4.394 4.556 -0.341 0.000 0.294 54 H C 1.486 176.839 175.328 0.043 0.000 1.064 54 H CA 1.798 57.834 56.048 -0.021 0.000 1.330 54 H CB -0.209 29.431 29.762 -0.203 0.000 1.395 54 H HN 0.054 nan 8.280 nan 0.000 0.541 55 S N 0.418 115.860 115.700 -0.430 0.000 2.578 55 S HA 0.139 4.399 4.470 -0.349 0.000 0.231 55 S C 0.721 175.296 174.600 -0.043 0.000 0.994 55 S CA -0.795 57.307 58.200 -0.164 0.000 0.956 55 S CB -0.103 62.992 63.200 -0.176 0.000 0.870 55 S HN 0.629 nan 8.310 nan 0.000 0.494 56 R N 1.046 121.530 120.500 -0.027 0.000 2.643 56 R HA 0.353 4.483 4.340 -0.349 0.000 0.270 56 R C -0.388 175.894 176.300 -0.030 0.000 1.061 56 R CA -0.597 55.492 56.100 -0.018 0.000 1.107 56 R CB 0.166 30.487 30.300 0.035 0.000 0.999 56 R HN 0.091 nan 8.270 nan 0.000 0.460 57 I N 2.580 123.102 120.570 -0.079 0.000 2.441 57 I HA 0.129 4.089 4.170 -0.349 0.000 0.287 57 I C 0.437 176.496 176.117 -0.096 0.000 1.049 57 I CA -0.385 60.860 61.300 -0.091 0.000 1.381 57 I CB 1.044 38.957 38.000 -0.144 0.000 1.409 57 I HN 0.640 nan 8.210 nan 0.000 0.523 58 K N 6.886 127.261 120.400 -0.042 0.000 2.213 58 K HA 0.510 4.621 4.320 -0.349 0.000 0.270 58 K C -0.551 176.032 176.600 -0.029 0.000 1.002 58 K CA -0.760 55.522 56.287 -0.009 0.000 0.868 58 K CB 1.782 34.322 32.500 0.066 0.000 1.093 58 K HN 0.416 nan 8.250 nan 0.000 0.454 59 L N 2.968 124.153 121.223 -0.064 0.000 2.439 59 L HA 0.117 4.247 4.340 -0.349 0.000 0.269 59 L C 0.718 177.626 176.870 0.064 0.000 1.179 59 L CA -0.202 54.582 54.840 -0.092 0.000 0.828 59 L CB 0.197 42.190 42.059 -0.109 0.000 1.106 59 L HN 0.626 nan 8.230 nan 0.000 0.467 60 H N 1.924 120.996 119.070 0.004 0.000 2.794 60 H HA 0.095 4.453 4.556 -0.331 0.000 0.256 60 H C -0.388 174.951 175.328 0.018 0.000 1.637 60 H CA -0.467 55.592 56.048 0.017 0.000 1.222 60 H CB -0.018 29.766 29.762 0.037 0.000 1.545 60 H HN 0.484 nan 8.280 nan 0.000 0.518 61 Q N -0.180 119.687 119.800 0.112 0.000 2.375 61 Q HA 0.213 4.343 4.340 -0.349 0.000 0.271 61 Q C 0.158 176.188 176.000 0.049 0.000 1.074 61 Q CA -0.841 55.004 55.803 0.069 0.000 0.808 61 Q CB 2.167 30.934 28.738 0.048 0.000 1.327 61 Q HN 0.327 nan 8.270 nan 0.000 0.441 62 E N 1.724 121.949 120.200 0.042 0.000 2.285 62 E HA -0.200 3.941 4.350 -0.349 0.000 0.194 62 E C 0.756 177.373 176.600 0.028 0.000 0.997 62 E CA 1.210 57.629 56.400 0.032 0.000 0.845 62 E CB 0.289 30.005 29.700 0.027 0.000 0.782 62 E HN 0.874 nan 8.360 nan 0.000 0.491 63 D N 1.096 121.514 120.400 0.030 0.000 2.108 63 D HA -0.205 4.225 4.640 -0.349 0.000 0.190 63 D C 0.255 176.568 176.300 0.023 0.000 0.995 63 D CA 1.355 55.372 54.000 0.029 0.000 0.834 63 D CB 0.115 40.938 40.800 0.038 0.000 0.967 63 D HN 0.089 nan 8.370 nan 0.000 0.446 64 N N -0.833 117.874 118.700 0.012 0.000 2.648 64 N HA 0.047 4.577 4.740 -0.349 0.000 0.272 64 N C -1.532 173.968 175.510 -0.017 0.000 1.118 64 N CA -0.281 52.774 53.050 0.008 0.000 0.973 64 N CB 1.296 39.787 38.487 0.006 0.000 1.565 64 N HN 0.087 nan 8.380 nan 0.000 0.542 65 D N 1.851 122.261 120.400 0.018 0.000 2.319 65 D HA -0.002 4.428 4.640 -0.349 0.000 0.230 65 D C -0.081 176.214 176.300 -0.009 0.000 1.094 65 D CA -0.009 53.992 54.000 0.002 0.000 0.856 65 D CB -0.484 40.339 40.800 0.039 0.000 0.915 65 D HN 0.416 nan 8.370 nan 0.000 0.517 66 Y N 0.940 121.170 120.300 -0.116 0.000 2.316 66 Y HA 0.476 4.835 4.550 -0.318 0.000 0.331 66 Y C -0.617 175.193 175.900 -0.150 0.000 1.083 66 Y CA -0.977 57.059 58.100 -0.107 0.000 1.206 66 Y CB 0.637 39.053 38.460 -0.073 0.000 1.195 66 Y HN 0.017 nan 8.280 nan 0.000 0.497 67 I N 6.216 126.098 120.570 -1.146 0.000 2.692 67 I HA 0.260 4.220 4.170 -0.349 0.000 0.293 67 I C -1.318 174.174 176.117 -1.041 0.000 1.200 67 I CA -0.810 59.973 61.300 -0.861 0.000 1.036 67 I CB 1.523 39.273 38.000 -0.417 0.000 1.258 67 I HN 0.647 nan 8.210 nan 0.000 0.421 68 N N 6.500 124.817 118.700 -0.639 0.000 2.549 68 N HA 0.453 4.983 4.740 -0.349 0.000 0.267 68 N C -1.145 174.241 175.510 -0.207 0.000 1.182 68 N CA 0.316 53.192 53.050 -0.291 0.000 1.019 68 N CB 0.246 38.710 38.487 -0.039 0.000 1.380 68 N HN 0.673 nan 8.380 nan 0.000 0.505 69 A N 1.537 124.224 122.820 -0.221 0.000 2.574 69 A HA 0.656 4.767 4.320 -0.349 0.000 0.297 69 A C -0.994 176.519 177.584 -0.119 0.000 1.062 69 A CA -0.643 51.300 52.037 -0.157 0.000 0.686 69 A CB 1.226 20.108 19.000 -0.196 0.000 1.285 69 A HN 0.343 nan 8.150 nan 0.000 0.403 70 S N 0.414 116.070 115.700 -0.074 0.000 2.526 70 S HA 0.617 4.878 4.470 -0.349 0.000 0.293 70 S C -1.047 173.548 174.600 -0.007 0.000 1.092 70 S CA -0.497 57.681 58.200 -0.036 0.000 0.980 70 S CB 1.580 64.768 63.200 -0.019 0.000 1.048 70 S HN 1.070 nan 8.310 nan 0.000 0.483 71 L N 3.357 124.586 121.223 0.009 0.000 2.255 71 L HA 0.540 4.670 4.340 -0.349 0.000 0.289 71 L C -1.360 175.486 176.870 -0.039 0.000 1.046 71 L CA -0.300 54.532 54.840 -0.012 0.000 0.816 71 L CB -0.028 42.019 42.059 -0.021 0.000 1.197 71 L HN 0.510 nan 8.230 nan 0.000 0.427 72 I N 5.559 126.081 120.570 -0.079 0.000 2.256 72 I HA 0.236 4.197 4.170 -0.349 0.000 0.294 72 I C 0.336 176.173 176.117 -0.466 0.000 1.127 72 I CA 0.012 61.148 61.300 -0.275 0.000 1.247 72 I CB 0.307 38.331 38.000 0.041 0.000 1.460 72 I HN 0.512 nan 8.210 nan 0.000 0.511 73 K N 6.765 126.582 120.400 -0.972 0.000 2.231 73 K HA 0.330 4.440 4.320 -0.349 0.000 0.275 73 K C -0.543 175.766 176.600 -0.485 0.000 1.105 73 K CA -0.542 55.409 56.287 -0.560 0.000 0.931 73 K CB 0.374 32.664 32.500 -0.349 0.000 1.296 73 K HN 0.319 nan 8.250 nan 0.000 0.446 74 M N 3.917 123.380 119.600 -0.227 0.000 2.383 74 M HA 0.023 4.294 4.480 -0.349 0.000 0.337 74 M C 1.020 177.301 176.300 -0.032 0.000 1.422 74 M CA 0.292 55.556 55.300 -0.061 0.000 1.333 74 M CB 0.327 32.959 32.600 0.053 0.000 1.488 74 M HN 0.669 nan 8.290 nan 0.000 0.454 75 E N 2.940 123.144 120.200 0.007 0.000 2.038 75 E HA -0.226 3.915 4.350 -0.349 0.000 0.195 75 E C 1.484 178.094 176.600 0.017 0.000 1.000 75 E CA 1.763 58.173 56.400 0.016 0.000 0.803 75 E CB 0.229 29.960 29.700 0.052 0.000 0.750 75 E HN 0.751 nan 8.360 nan 0.000 0.448 76 E N -0.521 119.701 120.200 0.037 0.000 2.106 76 E HA -0.148 3.993 4.350 -0.349 0.000 0.192 76 E C 1.760 178.372 176.600 0.020 0.000 0.984 76 E CA 0.870 57.289 56.400 0.031 0.000 0.806 76 E CB -0.091 29.635 29.700 0.043 0.000 0.750 76 E HN 0.357 nan 8.360 nan 0.000 0.458 77 A N 0.252 123.085 122.820 0.022 0.000 2.167 77 A HA -0.069 4.042 4.320 -0.349 0.000 0.214 77 A C 0.675 178.247 177.584 -0.020 0.000 1.151 77 A CA 0.564 52.608 52.037 0.013 0.000 0.735 77 A CB -0.119 18.902 19.000 0.037 0.000 0.802 77 A HN 0.384 nan 8.150 nan 0.000 0.467 78 Q N -2.043 117.738 119.800 -0.032 0.000 2.468 78 Q HA -0.223 3.907 4.340 -0.349 0.000 0.289 78 Q C -0.068 175.869 176.000 -0.105 0.000 1.299 78 Q CA 1.102 56.871 55.803 -0.058 0.000 0.838 78 Q CB -1.422 27.290 28.738 -0.043 0.000 1.195 78 Q HN 0.701 nan 8.270 nan 0.000 0.456 79 R N -0.386 120.025 120.500 -0.148 0.000 2.651 79 R HA 0.628 4.759 4.340 -0.349 0.000 0.278 79 R C -1.450 174.621 176.300 -0.381 0.000 1.010 79 R CA -0.303 55.622 56.100 -0.292 0.000 0.896 79 R CB 2.159 32.240 30.300 -0.364 0.000 1.211 79 R HN 0.041 nan 8.270 nan 0.000 0.456 80 S N 2.189 117.615 115.700 -0.456 0.000 2.513 80 S HA 0.668 4.929 4.470 -0.349 0.000 0.299 80 S C -1.704 172.602 174.600 -0.490 0.000 1.087 80 S CA -0.432 57.547 58.200 -0.368 0.000 1.012 80 S CB 0.792 63.865 63.200 -0.212 0.000 1.044 80 S HN 0.431 nan 8.310 nan 0.000 0.485 81 Y N 0.880 121.133 120.300 -0.079 0.000 2.524 81 Y HA 0.582 4.907 4.550 -0.374 0.000 0.347 81 Y C -0.284 175.583 175.900 -0.054 0.000 1.005 81 Y CA -0.900 57.180 58.100 -0.034 0.000 1.025 81 Y CB 1.013 39.483 38.460 0.016 0.000 1.275 81 Y HN 0.425 nan 8.280 nan 0.000 0.460 82 I N 4.245 124.879 120.570 0.106 0.000 2.339 82 I HA 0.326 4.286 4.170 -0.349 0.000 0.290 82 I C -0.968 175.167 176.117 0.030 0.000 0.994 82 I CA -0.503 60.807 61.300 0.018 0.000 1.191 82 I CB 0.931 38.893 38.000 -0.065 0.000 1.343 82 I HN 0.363 nan 8.210 nan 0.000 0.458 83 L N 5.880 127.114 121.223 0.019 0.000 2.296 83 L HA 0.549 4.680 4.340 -0.349 0.000 0.286 83 L C -0.004 176.854 176.870 -0.019 0.000 1.023 83 L CA -0.165 54.682 54.840 0.011 0.000 0.812 83 L CB 1.722 43.785 42.059 0.006 0.000 1.223 83 L HN 0.543 nan 8.230 nan 0.000 0.421 84 T N 1.703 116.255 114.554 -0.003 0.000 2.883 84 T HA 0.360 4.501 4.350 -0.349 0.000 0.296 84 T C -0.676 174.019 174.700 -0.008 0.000 1.117 84 T CA -0.570 61.510 62.100 -0.033 0.000 1.006 84 T CB 1.960 70.788 68.868 -0.068 0.000 1.191 84 T HN 0.691 nan 8.240 nan 0.000 0.508 85 Q N 1.153 120.927 119.800 -0.042 0.000 2.396 85 Q HA 0.549 4.680 4.340 -0.349 0.000 0.221 85 Q C 0.516 176.418 176.000 -0.162 0.000 1.025 85 Q CA -0.821 54.965 55.803 -0.028 0.000 0.946 85 Q CB 0.146 28.877 28.738 -0.011 0.000 1.224 85 Q HN 0.746 nan 8.270 nan 0.000 0.539 86 G N 2.143 110.868 108.800 -0.125 0.000 2.343 86 G HA2 0.271 4.022 3.960 -0.349 0.000 0.254 86 G HA3 0.271 4.022 3.960 -0.349 0.000 0.254 86 G C -2.217 172.482 174.900 -0.335 0.000 1.277 86 G CA -0.964 43.947 45.100 -0.315 0.000 0.909 86 G HN 0.549 nan 8.290 nan 0.000 0.502 87 P HA 0.048 nan 4.420 nan 0.000 0.268 87 P C 0.075 177.259 177.300 -0.194 0.000 1.208 87 P CA -0.009 62.864 63.100 -0.377 0.000 0.777 87 P CB 1.099 32.434 31.700 -0.607 0.000 0.875 88 L N 3.558 124.705 121.223 -0.126 0.000 2.431 88 L HA 0.297 4.428 4.340 -0.349 0.000 0.260 88 L C -1.136 175.705 176.870 -0.048 0.000 1.098 88 L CA -2.082 52.712 54.840 -0.076 0.000 0.800 88 L CB 0.448 42.472 42.059 -0.058 0.000 1.210 88 L HN 0.198 nan 8.230 nan 0.000 0.465 89 P HA -0.151 nan 4.420 nan 0.000 0.217 89 P C 0.539 177.836 177.300 -0.005 0.000 1.148 89 P CA 1.212 64.311 63.100 -0.002 0.000 0.828 89 P CB 0.015 31.712 31.700 -0.005 0.000 0.783 90 N N -2.010 116.674 118.700 -0.026 0.000 2.280 90 N HA -0.004 4.527 4.740 -0.349 0.000 0.192 90 N C 0.626 176.037 175.510 -0.165 0.000 1.109 90 N CA 0.872 53.891 53.050 -0.052 0.000 0.855 90 N CB -0.839 37.642 38.487 -0.009 0.000 0.974 90 N HN 0.147 nan 8.380 nan 0.000 0.482 91 T N -4.014 110.458 114.554 -0.137 0.000 3.182 91 T HA 0.258 4.399 4.350 -0.349 0.000 0.277 91 T C 1.325 175.917 174.700 -0.181 0.000 1.013 91 T CA -0.364 61.619 62.100 -0.196 0.000 0.900 91 T CB -0.953 67.945 68.868 0.051 0.000 1.098 91 T HN 0.092 nan 8.240 nan 0.000 0.543 92 C N 1.310 120.526 119.300 -0.140 0.000 2.457 92 C HA 0.221 4.472 4.460 -0.349 0.000 0.278 92 C C 3.040 177.847 174.990 -0.304 0.000 1.309 92 C CA 0.810 59.747 59.018 -0.136 0.000 1.735 92 C CB -1.244 26.589 27.740 0.156 0.000 1.992 92 C HN 0.774 nan 8.230 nan 0.000 0.493 93 G N -0.251 108.412 108.800 -0.229 0.000 2.418 93 G HA2 -0.196 3.554 3.960 -0.349 0.000 0.217 93 G HA3 -0.196 3.554 3.960 -0.349 0.000 0.217 93 G C 1.106 175.965 174.900 -0.069 0.000 1.158 93 G CA 0.886 45.875 45.100 -0.184 0.000 0.771 93 G HN 0.730 nan 8.290 nan 0.000 0.545 94 H N -1.030 118.012 119.070 -0.046 0.000 2.319 94 H HA -0.074 4.266 4.556 -0.360 0.000 0.299 94 H C 2.245 177.492 175.328 -0.136 0.000 1.092 94 H CA 1.165 57.169 56.048 -0.073 0.000 1.302 94 H CB -0.229 29.489 29.762 -0.074 0.000 1.373 94 H HN 0.359 nan 8.280 nan 0.000 0.497 95 F N 0.597 120.411 119.950 -0.226 0.000 2.065 95 F HA -0.290 4.150 4.527 -0.145 0.000 0.298 95 F C 1.681 177.192 175.800 -0.481 0.000 1.112 95 F CA 1.575 59.301 58.000 -0.457 0.000 1.212 95 F CB -0.434 38.130 39.000 -0.725 0.000 0.975 95 F HN 0.125 nan 8.300 nan 0.000 0.476 96 W N 0.801 122.064 121.300 -0.061 0.000 2.467 96 W HA -0.065 4.442 4.660 -0.256 0.000 0.275 96 W C 2.529 179.004 176.519 -0.072 0.000 1.239 96 W CA 1.040 58.327 57.345 -0.096 0.000 1.266 96 W CB -0.414 28.950 29.460 -0.161 0.000 1.112 96 W HN 0.175 nan 8.180 nan 0.000 0.576 97 E N 0.742 120.995 120.200 0.088 0.000 2.106 97 E HA -0.272 3.869 4.350 -0.349 0.000 0.192 97 E C 2.121 178.722 176.600 0.002 0.000 0.984 97 E CA 1.429 57.878 56.400 0.081 0.000 0.806 97 E CB -0.316 29.416 29.700 0.053 0.000 0.750 97 E HN 0.313 nan 8.360 nan 0.000 0.458 98 M N 0.325 119.837 119.600 -0.146 0.000 2.132 98 M HA -0.138 4.132 4.480 -0.349 0.000 0.263 98 M C 2.047 178.211 176.300 -0.226 0.000 1.065 98 M CA 1.248 56.400 55.300 -0.246 0.000 1.122 98 M CB 0.084 32.463 32.600 -0.369 0.000 1.365 98 M HN 0.072 nan 8.290 nan 0.000 0.411 99 V N 0.080 119.839 119.914 -0.258 0.000 2.343 99 V HA -0.306 3.605 4.120 -0.349 0.000 0.247 99 V C 2.126 178.230 176.094 0.017 0.000 1.051 99 V CA 2.116 64.325 62.300 -0.152 0.000 1.036 99 V CB -1.003 30.786 31.823 -0.056 0.000 0.654 99 V HN 0.749 nan 8.190 nan 0.000 0.451 100 W N 1.241 122.536 121.300 -0.008 0.000 2.352 100 W HA -0.179 4.264 4.660 -0.361 0.000 0.322 100 W C 2.443 178.945 176.519 -0.028 0.000 1.208 100 W CA 2.152 59.507 57.345 0.016 0.000 1.286 100 W CB -0.427 29.058 29.460 0.041 0.000 1.167 100 W HN 0.343 nan 8.180 nan 0.000 0.469 101 E N -0.285 120.014 120.200 0.164 0.000 2.130 101 E HA -0.285 3.856 4.350 -0.349 0.000 0.196 101 E C 1.882 178.428 176.600 -0.090 0.000 0.998 101 E CA 1.406 57.803 56.400 -0.005 0.000 0.806 101 E CB -0.317 29.193 29.700 -0.316 0.000 0.738 101 E HN 0.246 nan 8.360 nan 0.000 0.459 102 Q N 0.090 119.813 119.800 -0.128 0.000 2.403 102 Q HA 0.039 4.170 4.340 -0.349 0.000 0.203 102 Q C -0.014 175.919 176.000 -0.112 0.000 0.932 102 Q CA 0.256 55.992 55.803 -0.111 0.000 0.945 102 Q CB 0.338 28.995 28.738 -0.134 0.000 1.045 102 Q HN 0.243 nan 8.270 nan 0.000 0.511 103 K N 0.326 120.627 120.400 -0.165 0.000 3.069 103 K HA -0.113 3.997 4.320 -0.349 0.000 0.267 103 K C -0.491 176.035 176.600 -0.124 0.000 1.082 103 K CA 0.381 56.553 56.287 -0.192 0.000 0.782 103 K CB -2.025 30.392 32.500 -0.139 0.000 1.230 103 K HN 0.100 nan 8.250 nan 0.000 0.488 104 S N 0.448 116.079 115.700 -0.115 0.000 2.579 104 S HA 0.164 4.425 4.470 -0.349 0.000 0.275 104 S C 1.266 175.803 174.600 -0.106 0.000 1.345 104 S CA -0.747 57.403 58.200 -0.084 0.000 1.031 104 S CB 1.743 64.896 63.200 -0.078 0.000 0.892 104 S HN 0.290 nan 8.310 nan 0.000 0.529 105 R N 0.779 121.189 120.500 -0.150 0.000 2.250 105 R HA 0.225 4.355 4.340 -0.349 0.000 0.194 105 R C 0.540 176.807 176.300 -0.054 0.000 0.927 105 R CA 0.460 56.408 56.100 -0.253 0.000 1.052 105 R CB 0.097 29.955 30.300 -0.736 0.000 1.055 105 R HN 0.754 nan 8.270 nan 0.000 0.537 106 G N 0.029 108.850 108.800 0.035 0.000 2.563 106 G HA2 0.538 4.289 3.960 -0.349 0.000 0.302 106 G HA3 0.538 4.289 3.960 -0.349 0.000 0.302 106 G C -1.685 173.333 174.900 0.197 0.000 1.301 106 G CA -0.330 44.882 45.100 0.186 0.000 0.965 106 G HN -0.048 nan 8.290 nan 0.000 0.480 107 V N 0.728 120.812 119.914 0.284 0.000 2.588 107 V HA 0.512 4.423 4.120 -0.349 0.000 0.304 107 V C -0.476 175.733 176.094 0.192 0.000 1.042 107 V CA -0.687 61.778 62.300 0.276 0.000 0.877 107 V CB 1.832 33.948 31.823 0.489 0.000 0.996 107 V HN 0.569 nan 8.190 nan 0.000 0.425 108 V N 5.967 125.914 119.914 0.055 0.000 2.334 108 V HA 0.471 4.381 4.120 -0.349 0.000 0.281 108 V C -0.099 175.826 176.094 -0.282 0.000 1.016 108 V CA -0.314 61.932 62.300 -0.090 0.000 0.832 108 V CB 1.468 33.099 31.823 -0.320 0.000 0.999 108 V HN 0.909 nan 8.190 nan 0.000 0.439 109 M N 5.795 125.180 119.600 -0.358 0.000 2.149 109 M HA 0.505 4.775 4.480 -0.349 0.000 0.342 109 M C -0.360 175.763 176.300 -0.296 0.000 1.068 109 M CA -0.335 54.601 55.300 -0.606 0.000 0.991 109 M CB 1.062 33.285 32.600 -0.628 0.000 1.596 109 M HN 0.578 nan 8.290 nan 0.000 0.439 110 L N 4.035 125.027 121.223 -0.385 0.000 2.857 110 L HA 0.310 4.441 4.340 -0.349 0.000 0.249 110 L C -0.193 176.555 176.870 -0.203 0.000 1.172 110 L CA -0.315 54.339 54.840 -0.310 0.000 0.980 110 L CB -0.592 41.090 42.059 -0.630 0.000 1.299 110 L HN 0.751 nan 8.230 nan 0.000 0.535 111 N N -0.861 117.805 118.700 -0.057 0.000 2.701 111 N HA 0.590 5.120 4.740 -0.349 0.000 0.290 111 N C -0.614 175.058 175.510 0.269 0.000 1.338 111 N CA -1.004 52.079 53.050 0.055 0.000 0.799 111 N CB 1.299 39.802 38.487 0.027 0.000 1.491 111 N HN -0.119 nan 8.380 nan 0.000 0.540 112 R N -0.471 120.176 120.500 0.246 0.000 2.787 112 R HA 0.351 4.481 4.340 -0.349 0.000 0.271 112 R C 1.045 177.497 176.300 0.254 0.000 0.993 112 R CA -0.815 55.477 56.100 0.320 0.000 0.993 112 R CB 1.743 32.175 30.300 0.220 0.000 1.155 112 R HN 0.559 nan 8.270 nan 0.000 0.486 113 V N -0.829 119.241 119.914 0.261 0.000 2.407 113 V HA -0.034 3.876 4.120 -0.349 0.000 0.248 113 V C 0.879 177.050 176.094 0.128 0.000 1.055 113 V CA 1.324 63.734 62.300 0.184 0.000 1.049 113 V CB -0.362 31.537 31.823 0.126 0.000 0.662 113 V HN 0.628 nan 8.190 nan 0.000 0.455 114 M N 0.835 120.506 119.600 0.119 0.000 2.294 114 M HA 0.576 4.846 4.480 -0.349 0.000 0.335 114 M C -1.144 175.216 176.300 0.100 0.000 1.079 114 M CA -0.096 55.260 55.300 0.093 0.000 0.982 114 M CB 1.753 34.395 32.600 0.070 0.000 1.651 114 M HN 0.366 nan 8.290 nan 0.000 0.437 115 E N 4.159 124.416 120.200 0.094 0.000 2.278 115 E HA 0.290 4.430 4.350 -0.349 0.000 0.272 115 E C -1.169 175.481 176.600 0.084 0.000 0.890 115 E CA -0.793 55.663 56.400 0.093 0.000 0.770 115 E CB 1.666 31.427 29.700 0.102 0.000 1.212 115 E HN 0.705 nan 8.360 nan 0.000 0.415 116 K N 1.161 121.605 120.400 0.074 0.000 3.148 116 K HA -0.265 3.845 4.320 -0.349 0.000 0.267 116 K C 0.632 177.266 176.600 0.057 0.000 0.996 116 K CA 0.628 56.953 56.287 0.063 0.000 0.737 116 K CB -1.555 30.986 32.500 0.068 0.000 1.308 116 K HN 1.111 nan 8.250 nan 0.000 0.470 117 G N -0.325 108.507 108.800 0.053 0.000 2.166 117 G HA2 -0.372 3.378 3.960 -0.349 0.000 0.260 117 G HA3 -0.372 3.378 3.960 -0.349 0.000 0.260 117 G C -0.083 174.846 174.900 0.049 0.000 0.986 117 G CA 0.694 45.821 45.100 0.045 0.000 0.683 117 G HN 0.717 nan 8.290 nan 0.000 0.527 118 S N -0.935 114.802 115.700 0.061 0.000 2.526 118 S HA 0.719 4.980 4.470 -0.349 0.000 0.293 118 S C 0.102 174.745 174.600 0.071 0.000 1.092 118 S CA -0.911 57.328 58.200 0.065 0.000 0.980 118 S CB 1.135 64.382 63.200 0.080 0.000 1.048 118 S HN 0.593 nan 8.310 nan 0.000 0.483 119 L N 4.935 126.193 121.223 0.059 0.000 2.369 119 L HA 0.357 4.487 4.340 -0.349 0.000 0.279 119 L C 0.810 177.722 176.870 0.070 0.000 1.108 119 L CA -0.387 54.487 54.840 0.056 0.000 0.852 119 L CB 0.545 42.623 42.059 0.031 0.000 1.169 119 L HN 0.682 nan 8.230 nan 0.000 0.452 120 K N 1.893 122.350 120.400 0.094 0.000 2.355 120 K HA 0.225 4.335 4.320 -0.349 0.000 0.198 120 K C -0.092 176.567 176.600 0.098 0.000 1.039 120 K CA 0.181 56.540 56.287 0.120 0.000 1.075 120 K CB 0.505 33.091 32.500 0.143 0.000 0.870 120 K HN 0.576 nan 8.250 nan 0.000 0.540 121 C N 0.234 119.587 119.300 0.088 0.000 3.279 121 C HA 0.656 4.906 4.460 -0.349 0.000 0.386 121 C C -0.811 174.233 174.990 0.091 0.000 1.081 121 C CA -0.914 58.155 59.018 0.084 0.000 1.192 121 C CB 0.732 28.581 27.740 0.182 0.000 1.552 121 C HN 0.476 nan 8.230 nan 0.000 0.559 122 A N 3.119 125.977 122.820 0.063 0.000 2.366 122 A HA 0.532 4.642 4.320 -0.349 0.000 0.249 122 A C 0.130 177.784 177.584 0.118 0.000 1.084 122 A CA 0.122 52.198 52.037 0.065 0.000 0.794 122 A CB 0.229 19.253 19.000 0.041 0.000 1.034 122 A HN 1.049 nan 8.150 nan 0.000 0.491 123 Q N 0.975 120.763 119.800 -0.021 0.000 2.664 123 Q HA 0.252 4.383 4.340 -0.349 0.000 0.223 123 Q C -0.245 175.673 176.000 -0.136 0.000 1.298 123 Q CA 0.256 55.901 55.803 -0.262 0.000 0.965 123 Q CB -0.598 27.956 28.738 -0.306 0.000 1.510 123 Q HN 0.703 nan 8.270 nan 0.000 0.567 124 Y N 1.012 121.321 120.300 0.015 0.000 2.490 124 Y HA 0.331 4.694 4.550 -0.311 0.000 0.281 124 Y C -0.590 175.650 175.900 0.568 0.000 1.174 124 Y CA -1.118 57.131 58.100 0.248 0.000 1.295 124 Y CB -0.333 38.138 38.460 0.018 0.000 1.062 124 Y HN 0.379 nan 8.280 nan 0.000 0.522 125 W N 0.371 121.592 121.300 -0.132 0.000 3.033 125 W HA 0.760 5.211 4.660 -0.348 0.000 0.336 125 W C -3.194 173.263 176.519 -0.104 0.000 1.173 125 W CA -3.138 54.156 57.345 -0.085 0.000 1.185 125 W CB 0.865 30.124 29.460 -0.335 0.000 1.425 125 W HN -0.317 nan 8.180 nan 0.000 0.536 126 P HA 0.076 nan 4.420 nan 0.000 0.276 126 P C -0.347 176.852 177.300 -0.169 0.000 1.230 126 P CA 0.375 63.368 63.100 -0.177 0.000 0.776 126 P CB 1.867 33.517 31.700 -0.083 0.000 0.888 127 Q N 1.202 120.868 119.800 -0.222 0.000 2.402 127 Q HA 0.091 4.221 4.340 -0.349 0.000 0.206 127 Q C 0.238 176.218 176.000 -0.033 0.000 0.919 127 Q CA 0.782 56.516 55.803 -0.115 0.000 0.923 127 Q CB 0.341 28.977 28.738 -0.169 0.000 1.048 127 Q HN 0.472 nan 8.270 nan 0.000 0.515 128 K N 0.802 121.170 120.400 -0.053 0.000 2.397 128 K HA 0.107 4.217 4.320 -0.349 0.000 0.253 128 K C 0.293 176.874 176.600 -0.033 0.000 0.932 128 K CA -0.320 55.947 56.287 -0.035 0.000 0.795 128 K CB 1.587 34.059 32.500 -0.047 0.000 1.159 128 K HN -0.014 nan 8.250 nan 0.000 0.424 129 E N 2.935 123.124 120.200 -0.018 0.000 2.130 129 E HA -0.271 3.870 4.350 -0.349 0.000 0.196 129 E C 1.050 177.630 176.600 -0.034 0.000 0.998 129 E CA 1.481 57.868 56.400 -0.021 0.000 0.806 129 E CB 0.043 29.735 29.700 -0.013 0.000 0.738 129 E HN 0.712 nan 8.360 nan 0.000 0.459 130 E N 1.502 121.681 120.200 -0.035 0.000 2.427 130 E HA -0.092 4.048 4.350 -0.349 0.000 0.196 130 E C 0.305 176.872 176.600 -0.054 0.000 1.028 130 E CA 0.536 56.912 56.400 -0.040 0.000 0.864 130 E CB -0.010 29.669 29.700 -0.035 0.000 0.813 130 E HN 0.018 nan 8.360 nan 0.000 0.514 131 K N 3.009 123.371 120.400 -0.063 0.000 2.655 131 K HA 0.119 4.230 4.320 -0.349 0.000 0.213 131 K C 0.333 176.873 176.600 -0.101 0.000 1.126 131 K CA -0.219 56.019 56.287 -0.083 0.000 1.076 131 K CB 0.655 33.102 32.500 -0.087 0.000 1.644 131 K HN 0.278 nan 8.250 nan 0.000 0.523 132 E N 1.814 121.953 120.200 -0.102 0.000 2.409 132 E HA 0.123 4.263 4.350 -0.349 0.000 0.257 132 E C -0.488 176.004 176.600 -0.181 0.000 1.150 132 E CA -0.025 56.302 56.400 -0.123 0.000 0.942 132 E CB 0.839 30.474 29.700 -0.107 0.000 0.979 132 E HN 0.174 nan 8.360 nan 0.000 0.447 133 M N 1.627 121.080 119.600 -0.245 0.000 2.436 133 M HA 0.469 4.739 4.480 -0.349 0.000 0.331 133 M C -0.271 175.680 176.300 -0.582 0.000 1.135 133 M CA -0.667 54.374 55.300 -0.432 0.000 0.987 133 M CB 1.701 33.993 32.600 -0.512 0.000 1.687 133 M HN 0.360 nan 8.290 nan 0.000 0.445 134 I N 2.611 122.819 120.570 -0.604 0.000 2.436 134 I HA 0.367 4.327 4.170 -0.349 0.000 0.289 134 I C -1.332 174.440 176.117 -0.576 0.000 1.010 134 I CA -0.476 60.543 61.300 -0.468 0.000 1.098 134 I CB 1.455 39.317 38.000 -0.229 0.000 1.266 134 I HN 0.603 nan 8.210 nan 0.000 0.434 135 F N 4.977 124.922 119.950 -0.009 0.000 2.303 135 F HA 0.302 4.636 4.527 -0.323 0.000 0.368 135 F C 1.451 177.251 175.800 -0.000 0.000 1.105 135 F CA -0.429 57.581 58.000 0.016 0.000 1.153 135 F CB 0.652 39.695 39.000 0.071 0.000 1.362 135 F HN 0.520 nan 8.300 nan 0.000 0.511 136 E N 1.247 121.494 120.200 0.077 0.000 2.153 136 E HA -0.211 3.930 4.350 -0.349 0.000 0.194 136 E C 1.648 178.289 176.600 0.068 0.000 0.988 136 E CA 1.460 57.887 56.400 0.046 0.000 0.811 136 E CB 0.083 29.790 29.700 0.011 0.000 0.746 136 E HN 0.693 nan 8.360 nan 0.000 0.466 137 D N -0.221 120.235 120.400 0.093 0.000 2.144 137 D HA -0.140 4.290 4.640 -0.349 0.000 0.200 137 D C 1.776 178.137 176.300 0.101 0.000 0.978 137 D CA 1.745 55.799 54.000 0.089 0.000 0.833 137 D CB -0.590 40.263 40.800 0.088 0.000 0.961 137 D HN 0.211 nan 8.370 nan 0.000 0.470 138 T N -3.839 110.789 114.554 0.123 0.000 3.054 138 T HA 0.118 4.258 4.350 -0.349 0.000 0.255 138 T C 0.623 175.359 174.700 0.059 0.000 1.035 138 T CA -0.030 62.131 62.100 0.101 0.000 0.941 138 T CB -0.648 68.292 68.868 0.119 0.000 1.026 138 T HN 0.311 nan 8.240 nan 0.000 0.533 139 N N 0.774 119.513 118.700 0.065 0.000 2.756 139 N HA -0.123 4.408 4.740 -0.349 0.000 0.248 139 N C -0.996 174.507 175.510 -0.012 0.000 1.062 139 N CA 0.052 53.110 53.050 0.015 0.000 0.696 139 N CB -1.017 37.456 38.487 -0.024 0.000 0.946 139 N HN 0.534 nan 8.380 nan 0.000 0.548 140 L N 0.210 121.482 121.223 0.081 0.000 2.301 140 L HA 0.578 4.709 4.340 -0.349 0.000 0.264 140 L C 0.028 176.968 176.870 0.117 0.000 1.016 140 L CA -0.758 54.126 54.840 0.074 0.000 0.821 140 L CB 2.059 44.217 42.059 0.165 0.000 1.346 140 L HN 0.025 nan 8.230 nan 0.000 0.429 141 K N 1.811 122.232 120.400 0.034 0.000 2.482 141 K HA 0.616 4.726 4.320 -0.349 0.000 0.251 141 K C -2.063 174.507 176.600 -0.049 0.000 0.936 141 K CA -0.666 55.602 56.287 -0.032 0.000 0.791 141 K CB 2.450 34.908 32.500 -0.070 0.000 1.213 141 K HN 0.407 nan 8.250 nan 0.000 0.428 142 L N 2.749 123.916 121.223 -0.093 0.000 2.381 142 L HA 0.535 4.665 4.340 -0.349 0.000 0.274 142 L C -1.433 175.361 176.870 -0.127 0.000 0.988 142 L CA 0.128 54.872 54.840 -0.159 0.000 0.824 142 L CB 2.193 44.110 42.059 -0.237 0.000 1.263 142 L HN 0.643 nan 8.230 nan 0.000 0.410 143 T N 5.221 119.714 114.554 -0.102 0.000 2.848 143 T HA 0.463 4.604 4.350 -0.349 0.000 0.285 143 T C -0.986 173.690 174.700 -0.040 0.000 0.995 143 T CA -0.404 61.657 62.100 -0.066 0.000 0.970 143 T CB 1.547 70.384 68.868 -0.051 0.000 0.976 143 T HN 0.523 nan 8.240 nan 0.000 0.441 144 L N 4.686 125.900 121.223 -0.015 0.000 2.313 144 L HA 0.369 4.499 4.340 -0.349 0.000 0.282 144 L C 0.520 177.392 176.870 0.003 0.000 1.092 144 L CA -0.039 54.810 54.840 0.016 0.000 0.831 144 L CB -0.094 41.994 42.059 0.048 0.000 1.159 144 L HN 0.604 nan 8.230 nan 0.000 0.442 145 I N 2.334 122.905 120.570 0.002 0.000 2.810 145 I HA 0.184 4.144 4.170 -0.349 0.000 0.262 145 I C 0.749 176.868 176.117 0.002 0.000 1.131 145 I CA 1.010 62.309 61.300 -0.002 0.000 1.453 145 I CB -0.849 37.148 38.000 -0.004 0.000 1.161 145 I HN 0.793 nan 8.210 nan 0.000 0.444 146 S N 0.750 116.454 115.700 0.006 0.000 2.611 146 S HA 0.529 4.789 4.470 -0.349 0.000 0.270 146 S C -1.125 173.480 174.600 0.009 0.000 1.131 146 S CA -0.916 57.288 58.200 0.006 0.000 0.826 146 S CB 2.344 65.544 63.200 -0.000 0.000 1.095 146 S HN 0.317 nan 8.310 nan 0.000 0.461 147 E N 0.117 120.323 120.200 0.011 0.000 2.366 147 E HA 0.621 4.761 4.350 -0.349 0.000 0.278 147 E C -2.123 174.474 176.600 -0.006 0.000 0.923 147 E CA -0.786 55.620 56.400 0.011 0.000 0.761 147 E CB 1.977 31.707 29.700 0.050 0.000 1.231 147 E HN 0.443 nan 8.360 nan 0.000 0.443 148 D N 2.786 123.172 120.400 -0.024 0.000 2.454 148 D HA 0.325 4.755 4.640 -0.349 0.000 0.247 148 D C -1.039 175.205 176.300 -0.094 0.000 1.129 148 D CA -0.493 53.479 54.000 -0.047 0.000 0.877 148 D CB 0.676 41.452 40.800 -0.039 0.000 1.082 148 D HN 0.485 nan 8.370 nan 0.000 0.537 149 I N 3.925 124.439 120.570 -0.093 0.000 2.371 149 I HA 0.214 4.174 4.170 -0.349 0.000 0.290 149 I C 0.922 176.912 176.117 -0.213 0.000 1.028 149 I CA -0.415 60.803 61.300 -0.137 0.000 1.345 149 I CB 0.700 38.658 38.000 -0.069 0.000 1.407 149 I HN 0.027 nan 8.210 nan 0.000 0.501 150 K N 3.190 123.365 120.400 -0.375 0.000 2.354 150 K HA 0.391 4.502 4.320 -0.349 0.000 0.238 150 K C 1.128 177.573 176.600 -0.258 0.000 1.068 150 K CA -0.468 55.569 56.287 -0.418 0.000 0.925 150 K CB 1.192 33.150 32.500 -0.904 0.000 1.286 150 K HN 0.583 nan 8.250 nan 0.000 0.500 151 S N -0.341 115.290 115.700 -0.115 0.000 2.382 151 S HA -0.189 4.071 4.470 -0.349 0.000 0.228 151 S C 1.611 176.265 174.600 0.091 0.000 1.027 151 S CA 1.538 59.760 58.200 0.037 0.000 0.991 151 S CB -0.507 62.784 63.200 0.152 0.000 0.823 151 S HN 0.705 nan 8.310 nan 0.000 0.469 152 Y N -0.165 120.076 120.300 -0.098 0.000 2.626 152 Y HA 0.605 4.945 4.550 -0.349 0.000 0.248 152 Y C -0.001 175.826 175.900 -0.122 0.000 1.147 152 Y CA -1.677 56.362 58.100 -0.100 0.000 1.219 152 Y CB -0.029 38.368 38.460 -0.105 0.000 1.279 152 Y HN 0.378 nan 8.280 nan 0.000 0.541 153 Y N -1.889 118.093 120.300 -0.529 0.000 2.624 153 Y HA 0.808 5.149 4.550 -0.349 0.000 0.334 153 Y C -1.463 174.317 175.900 -0.200 0.000 1.155 153 Y CA -1.636 56.217 58.100 -0.411 0.000 1.046 153 Y CB 1.355 39.531 38.460 -0.474 0.000 1.316 153 Y HN -0.109 nan 8.280 nan 0.000 0.457 154 T N 2.512 117.088 114.554 0.036 0.000 2.886 154 T HA 0.592 4.733 4.350 -0.349 0.000 0.292 154 T C -1.380 173.390 174.700 0.116 0.000 1.012 154 T CA -0.725 61.373 62.100 -0.004 0.000 0.982 154 T CB 1.736 70.617 68.868 0.022 0.000 1.018 154 T HN 0.612 nan 8.240 nan 0.000 0.451 155 V N 4.322 124.259 119.914 0.038 0.000 2.370 155 V HA 0.531 4.441 4.120 -0.349 0.000 0.283 155 V C 0.074 176.113 176.094 -0.092 0.000 1.023 155 V CA -0.790 61.466 62.300 -0.073 0.000 0.857 155 V CB 1.315 33.106 31.823 -0.053 0.000 0.985 155 V HN 0.703 nan 8.190 nan 0.000 0.443 156 R N 3.338 123.765 120.500 -0.123 0.000 2.711 156 R HA 0.568 4.699 4.340 -0.349 0.000 0.284 156 R C -0.712 175.535 176.300 -0.087 0.000 0.968 156 R CA -0.752 55.318 56.100 -0.049 0.000 0.924 156 R CB 2.370 32.682 30.300 0.020 0.000 1.162 156 R HN 0.734 nan 8.270 nan 0.000 0.465 157 Q N 3.744 123.516 119.800 -0.047 0.000 2.372 157 Q HA 0.386 4.517 4.340 -0.349 0.000 0.259 157 Q C -1.324 174.664 176.000 -0.019 0.000 0.993 157 Q CA -0.416 55.362 55.803 -0.043 0.000 0.854 157 Q CB 0.856 29.576 28.738 -0.030 0.000 1.231 157 Q HN 0.506 nan 8.270 nan 0.000 0.462 158 L N 2.533 123.746 121.223 -0.018 0.000 2.330 158 L HA 0.585 4.715 4.340 -0.349 0.000 0.271 158 L C -0.426 176.428 176.870 -0.026 0.000 1.013 158 L CA -0.863 53.960 54.840 -0.029 0.000 0.816 158 L CB 2.060 44.085 42.059 -0.056 0.000 1.287 158 L HN 0.659 nan 8.230 nan 0.000 0.435 159 E N 2.127 122.303 120.200 -0.039 0.000 2.145 159 E HA 0.370 4.510 4.350 -0.349 0.000 0.262 159 E C -1.608 174.975 176.600 -0.028 0.000 0.883 159 E CA -0.806 55.587 56.400 -0.011 0.000 0.748 159 E CB 1.721 31.420 29.700 -0.002 0.000 1.140 159 E HN 0.341 nan 8.360 nan 0.000 0.417 160 L N 4.263 125.505 121.223 0.031 0.000 2.275 160 L HA 0.407 4.537 4.340 -0.349 0.000 0.288 160 L C -0.771 176.205 176.870 0.178 0.000 1.046 160 L CA -0.018 54.860 54.840 0.064 0.000 0.805 160 L CB 1.373 43.546 42.059 0.189 0.000 1.193 160 L HN 0.590 nan 8.230 nan 0.000 0.426 161 E N 4.031 124.253 120.200 0.037 0.000 2.176 161 E HA 0.194 4.335 4.350 -0.349 0.000 0.267 161 E C -1.043 175.398 176.600 -0.264 0.000 0.893 161 E CA -0.687 55.687 56.400 -0.044 0.000 0.761 161 E CB 1.044 30.721 29.700 -0.037 0.000 1.133 161 E HN 0.610 nan 8.360 nan 0.000 0.409 162 N N 5.815 124.144 118.700 -0.618 0.000 2.402 162 N HA 0.060 4.591 4.740 -0.349 0.000 0.252 162 N C 0.953 176.241 175.510 -0.370 0.000 1.118 162 N CA 0.066 52.640 53.050 -0.793 0.000 0.945 162 N CB 0.645 38.238 38.487 -1.489 0.000 1.147 162 N HN 0.680 nan 8.380 nan 0.000 0.495 163 L N 2.236 123.320 121.223 -0.232 0.000 2.191 163 L HA -0.144 3.987 4.340 -0.349 0.000 0.212 163 L C 1.876 178.679 176.870 -0.112 0.000 1.103 163 L CA 1.007 55.768 54.840 -0.133 0.000 0.769 163 L CB -0.362 41.645 42.059 -0.087 0.000 0.908 163 L HN 0.478 nan 8.230 nan 0.000 0.438 164 T N -1.380 113.094 114.554 -0.134 0.000 2.812 164 T HA -0.124 4.017 4.350 -0.349 0.000 0.264 164 T C 1.811 176.468 174.700 -0.071 0.000 1.042 164 T CA 1.875 63.922 62.100 -0.088 0.000 1.140 164 T CB -0.183 68.637 68.868 -0.081 0.000 0.870 164 T HN 0.511 nan 8.240 nan 0.000 0.445 165 T N -0.576 113.917 114.554 -0.101 0.000 3.086 165 T HA 0.162 4.302 4.350 -0.349 0.000 0.250 165 T C 0.802 175.492 174.700 -0.015 0.000 1.074 165 T CA 0.002 62.081 62.100 -0.036 0.000 0.988 165 T CB -0.201 68.672 68.868 0.010 0.000 0.988 165 T HN 0.504 nan 8.240 nan 0.000 0.530 166 Q N -0.038 119.732 119.800 -0.051 0.000 2.416 166 Q HA -0.182 3.948 4.340 -0.349 0.000 0.235 166 Q C -0.591 175.423 176.000 0.024 0.000 0.773 166 Q CA 1.133 56.925 55.803 -0.019 0.000 1.286 166 Q CB -2.118 26.621 28.738 0.003 0.000 1.556 166 Q HN 0.733 nan 8.270 nan 0.000 0.650 167 E N 0.442 120.672 120.200 0.051 0.000 2.283 167 E HA 0.514 4.654 4.350 -0.349 0.000 0.267 167 E C -0.313 176.447 176.600 0.266 0.000 1.045 167 E CA -0.250 56.278 56.400 0.213 0.000 0.884 167 E CB 1.355 31.326 29.700 0.452 0.000 1.106 167 E HN -0.043 nan 8.360 nan 0.000 0.408 168 T N 1.634 116.374 114.554 0.311 0.000 2.861 168 T HA 0.497 4.638 4.350 -0.349 0.000 0.287 168 T C -0.662 174.198 174.700 0.266 0.000 1.003 168 T CA -0.744 61.519 62.100 0.272 0.000 0.977 168 T CB 1.025 69.971 68.868 0.130 0.000 0.996 168 T HN 0.281 nan 8.240 nan 0.000 0.448 169 R N 1.297 121.953 120.500 0.260 0.000 2.725 169 R HA 0.405 4.535 4.340 -0.349 0.000 0.277 169 R C -0.911 175.431 176.300 0.071 0.000 0.987 169 R CA -0.880 55.275 56.100 0.093 0.000 0.901 169 R CB 2.427 32.687 30.300 -0.066 0.000 1.207 169 R HN 0.586 nan 8.270 nan 0.000 0.463 170 E N 3.626 123.841 120.200 0.024 0.000 2.200 170 E HA 0.237 4.377 4.350 -0.349 0.000 0.283 170 E C -0.662 175.940 176.600 0.004 0.000 1.015 170 E CA -0.450 55.959 56.400 0.015 0.000 0.819 170 E CB 0.756 30.460 29.700 0.006 0.000 1.081 170 E HN 0.290 nan 8.360 nan 0.000 0.397 171 I N 5.783 126.370 120.570 0.028 0.000 2.433 171 I HA 0.275 4.235 4.170 -0.349 0.000 0.292 171 I C -0.224 175.918 176.117 0.041 0.000 1.001 171 I CA -0.784 60.558 61.300 0.069 0.000 1.119 171 I CB 1.338 39.453 38.000 0.191 0.000 1.289 171 I HN 0.558 nan 8.210 nan 0.000 0.438 172 L N 5.620 126.850 121.223 0.012 0.000 2.275 172 L HA 0.381 4.511 4.340 -0.349 0.000 0.288 172 L C 0.178 176.954 176.870 -0.158 0.000 1.046 172 L CA -0.404 54.340 54.840 -0.160 0.000 0.805 172 L CB 0.905 42.826 42.059 -0.229 0.000 1.193 172 L HN 0.523 nan 8.230 nan 0.000 0.426 173 H N 4.220 123.069 119.070 -0.368 0.000 2.541 173 H HA 0.335 4.673 4.556 -0.363 0.000 0.316 173 H C -1.424 173.659 175.328 -0.408 0.000 1.043 173 H CA -0.628 55.266 56.048 -0.257 0.000 1.232 173 H CB 0.977 30.590 29.762 -0.247 0.000 1.406 173 H HN 0.386 nan 8.280 nan 0.000 0.469 174 F N 4.682 124.497 119.950 -0.225 0.000 2.308 174 F HA 0.159 4.468 4.527 -0.364 0.000 0.370 174 F C 0.424 176.233 175.800 0.014 0.000 1.100 174 F CA -0.545 57.417 58.000 -0.063 0.000 1.108 174 F CB 0.524 39.429 39.000 -0.159 0.000 1.293 174 F HN 0.547 nan 8.300 nan 0.000 0.478 175 H N 3.874 122.950 119.070 0.010 0.000 2.641 175 H HA 0.188 4.539 4.556 -0.341 0.000 0.295 175 H C -1.168 174.224 175.328 0.106 0.000 1.070 175 H CA -0.774 55.233 56.048 -0.069 0.000 1.257 175 H CB 0.609 30.257 29.762 -0.189 0.000 1.393 175 H HN 0.661 nan 8.280 nan 0.000 0.464 176 Y N 5.149 125.442 120.300 -0.012 0.000 2.539 176 Y HA -0.027 4.312 4.550 -0.352 0.000 0.352 176 Y C 1.361 177.205 175.900 -0.093 0.000 1.004 176 Y CA -0.010 57.955 58.100 -0.224 0.000 1.278 176 Y CB 0.774 38.928 38.460 -0.511 0.000 1.136 176 Y HN 0.718 nan 8.280 nan 0.000 0.528 177 T N -1.797 112.740 114.554 -0.027 0.000 3.100 177 T HA -0.049 4.092 4.350 -0.349 0.000 0.253 177 T C 0.975 175.762 174.700 0.144 0.000 1.118 177 T CA 0.791 62.850 62.100 -0.068 0.000 1.058 177 T CB -0.182 68.554 68.868 -0.220 0.000 0.953 177 T HN 0.649 nan 8.240 nan 0.000 0.515 178 T N -2.726 112.020 114.554 0.321 0.000 3.296 178 T HA 0.247 4.388 4.350 -0.349 0.000 0.285 178 T C -0.527 174.400 174.700 0.379 0.000 1.014 178 T CA -0.843 61.434 62.100 0.295 0.000 0.920 178 T CB -0.357 68.646 68.868 0.226 0.000 1.143 178 T HN 0.379 nan 8.240 nan 0.000 0.522 179 W N 5.062 126.460 121.300 0.164 0.000 2.311 179 W HA 0.467 4.924 4.660 -0.339 0.000 0.317 179 W C -2.850 173.631 176.519 -0.064 0.000 1.065 179 W CA -3.376 53.923 57.345 -0.077 0.000 1.364 179 W CB 1.275 30.492 29.460 -0.404 0.000 1.233 179 W HN 0.094 nan 8.180 nan 0.000 0.409 180 P HA 0.011 nan 4.420 nan 0.000 0.278 180 P C -0.178 177.185 177.300 0.105 0.000 1.238 180 P CA -0.174 63.028 63.100 0.170 0.000 0.794 180 P CB 1.273 33.052 31.700 0.132 0.000 0.955 181 D N 1.445 121.879 120.400 0.056 0.000 2.506 181 D HA -0.049 4.381 4.640 -0.349 0.000 0.234 181 D C 0.314 176.688 176.300 0.124 0.000 1.143 181 D CA 0.358 54.356 54.000 -0.004 0.000 0.871 181 D CB -0.413 40.453 40.800 0.110 0.000 1.190 181 D HN 0.293 nan 8.370 nan 0.000 0.459 182 F N -0.421 119.496 119.950 -0.054 0.000 3.097 182 F HA -0.211 4.111 4.527 -0.342 0.000 0.278 182 F C 1.087 176.881 175.800 -0.011 0.000 0.917 182 F CA 1.000 58.975 58.000 -0.040 0.000 0.962 182 F CB -1.467 37.510 39.000 -0.039 0.000 0.964 182 F HN 0.345 nan 8.300 nan 0.000 0.668 183 G N -0.970 107.909 108.800 0.133 0.000 3.211 183 G HA2 0.807 4.557 3.960 -0.349 0.000 0.262 183 G HA3 0.807 4.557 3.960 -0.349 0.000 0.262 183 G C -0.819 174.157 174.900 0.126 0.000 1.352 183 G CA -0.136 45.035 45.100 0.117 0.000 1.004 183 G HN 0.687 nan 8.290 nan 0.000 0.559 184 V N -3.094 116.730 119.914 -0.149 0.000 3.040 184 V HA 0.778 4.688 4.120 -0.349 0.000 0.312 184 V C -2.823 172.654 176.094 -1.029 0.000 1.115 184 V CA -2.396 59.504 62.300 -0.667 0.000 0.998 184 V CB 1.630 33.036 31.823 -0.695 0.000 1.042 184 V HN 0.553 nan 8.190 nan 0.000 0.433 185 P HA 0.128 nan 4.420 nan 0.000 0.271 185 P C 0.886 177.874 177.300 -0.519 0.000 1.238 185 P CA 0.098 62.533 63.100 -1.107 0.000 0.794 185 P CB 0.552 31.615 31.700 -1.061 0.000 0.959 186 E N 0.319 120.377 120.200 -0.236 0.000 2.097 186 E HA -0.145 3.995 4.350 -0.349 0.000 0.196 186 E C 0.046 176.613 176.600 -0.054 0.000 1.000 186 E CA 1.298 57.620 56.400 -0.130 0.000 0.804 186 E CB 0.076 29.699 29.700 -0.128 0.000 0.740 186 E HN 0.531 nan 8.360 nan 0.000 0.454 187 S N -2.775 112.931 115.700 0.011 0.000 2.587 187 S HA 0.249 4.510 4.470 -0.349 0.000 0.269 187 S C -2.609 172.100 174.600 0.181 0.000 1.154 187 S CA -1.132 57.133 58.200 0.107 0.000 0.824 187 S CB 1.609 64.826 63.200 0.029 0.000 1.118 187 S HN -0.227 nan 8.310 nan 0.000 0.462 188 P HA 0.005 nan 4.420 nan 0.000 0.218 188 P C 1.538 178.752 177.300 -0.144 0.000 1.148 188 P CA 2.135 65.158 63.100 -0.128 0.000 0.822 188 P CB -0.131 31.384 31.700 -0.308 0.000 0.784 189 A N -0.122 122.625 122.820 -0.123 0.000 1.897 189 A HA -0.157 3.953 4.320 -0.349 0.000 0.215 189 A C 2.413 179.964 177.584 -0.056 0.000 1.181 189 A CA 2.090 54.019 52.037 -0.180 0.000 0.620 189 A CB -1.563 17.493 19.000 0.093 0.000 0.821 189 A HN 0.319 nan 8.150 nan 0.000 0.443 190 S N -0.940 114.765 115.700 0.008 0.000 2.368 190 S HA -0.181 4.080 4.470 -0.349 0.000 0.224 190 S C 1.879 176.619 174.600 0.233 0.000 1.029 190 S CA 1.484 59.681 58.200 -0.005 0.000 0.988 190 S CB -0.736 62.247 63.200 -0.361 0.000 0.838 190 S HN 0.582 nan 8.310 nan 0.000 0.462 191 F N 2.511 122.537 119.950 0.127 0.000 2.102 191 F HA 0.103 4.417 4.527 -0.354 0.000 0.298 191 F C 1.902 177.807 175.800 0.175 0.000 1.105 191 F CA 1.382 59.511 58.000 0.215 0.000 1.239 191 F CB -0.456 38.624 39.000 0.135 0.000 0.991 191 F HN 0.167 nan 8.300 nan 0.000 0.474 192 L N 0.387 121.486 121.223 -0.205 0.000 2.141 192 L HA -0.225 3.905 4.340 -0.349 0.000 0.209 192 L C 2.492 179.216 176.870 -0.243 0.000 1.094 192 L CA 1.535 56.096 54.840 -0.464 0.000 0.763 192 L CB -1.007 40.358 42.059 -1.157 0.000 0.908 192 L HN 0.373 nan 8.230 nan 0.000 0.437 193 N N 0.378 119.033 118.700 -0.076 0.000 2.120 193 N HA -0.243 4.287 4.740 -0.349 0.000 0.188 193 N C 2.079 177.602 175.510 0.021 0.000 1.024 193 N CA 1.224 54.337 53.050 0.106 0.000 0.852 193 N CB -0.002 38.631 38.487 0.242 0.000 1.003 193 N HN 0.231 nan 8.380 nan 0.000 0.424 194 F N 1.810 121.660 119.950 -0.167 0.000 2.075 194 F HA -0.157 4.155 4.527 -0.359 0.000 0.297 194 F C 2.303 177.951 175.800 -0.254 0.000 1.113 194 F CA 0.965 58.750 58.000 -0.358 0.000 1.218 194 F CB -0.694 38.215 39.000 -0.152 0.000 0.984 194 F HN 0.040 nan 8.300 nan 0.000 0.472 195 L N -0.257 120.845 121.223 -0.202 0.000 2.012 195 L HA -0.220 3.910 4.340 -0.349 0.000 0.210 195 L C 2.042 178.712 176.870 -0.334 0.000 1.073 195 L CA 1.969 56.638 54.840 -0.286 0.000 0.748 195 L CB -1.308 40.469 42.059 -0.470 0.000 0.891 195 L HN 0.150 nan 8.230 nan 0.000 0.431 196 F N -0.196 119.560 119.950 -0.323 0.000 2.293 196 F HA -0.105 4.215 4.527 -0.345 0.000 0.300 196 F C 2.414 178.059 175.800 -0.258 0.000 1.086 196 F CA 1.334 59.183 58.000 -0.253 0.000 1.375 196 F CB -0.464 38.435 39.000 -0.168 0.000 1.045 196 F HN 0.114 nan 8.300 nan 0.000 0.516 197 K N 0.575 120.862 120.400 -0.188 0.000 2.026 197 K HA -0.100 4.010 4.320 -0.349 0.000 0.208 197 K C 2.003 178.349 176.600 -0.423 0.000 1.048 197 K CA 1.389 57.541 56.287 -0.226 0.000 0.929 197 K CB -0.757 31.565 32.500 -0.296 0.000 0.713 197 K HN 0.075 nan 8.250 nan 0.000 0.439 198 V N 1.229 120.673 119.914 -0.784 0.000 2.332 198 V HA -0.274 3.637 4.120 -0.349 0.000 0.248 198 V C 2.387 178.149 176.094 -0.554 0.000 1.055 198 V CA 2.159 63.819 62.300 -1.067 0.000 1.038 198 V CB -0.482 30.795 31.823 -0.910 0.000 0.651 198 V HN 0.321 nan 8.190 nan 0.000 0.450 199 R N -0.104 120.138 120.500 -0.431 0.000 2.073 199 R HA -0.168 3.962 4.340 -0.349 0.000 0.234 199 R C 2.308 178.481 176.300 -0.211 0.000 1.134 199 R CA 1.760 57.655 56.100 -0.342 0.000 0.952 199 R CB -0.360 29.624 30.300 -0.526 0.000 0.850 199 R HN 0.632 nan 8.270 nan 0.000 0.433 200 E N 0.514 120.614 120.200 -0.166 0.000 2.153 200 E HA -0.143 3.998 4.350 -0.349 0.000 0.194 200 E C 1.987 178.579 176.600 -0.013 0.000 0.988 200 E CA 1.446 57.812 56.400 -0.056 0.000 0.811 200 E CB -0.057 29.640 29.700 -0.005 0.000 0.746 200 E HN 0.362 nan 8.360 nan 0.000 0.466 201 S N -0.290 115.402 115.700 -0.013 0.000 2.442 201 S HA -0.042 4.219 4.470 -0.349 0.000 0.236 201 S C 1.781 176.427 174.600 0.076 0.000 1.007 201 S CA 0.856 59.110 58.200 0.091 0.000 0.965 201 S CB -0.083 63.285 63.200 0.280 0.000 0.773 201 S HN 0.420 nan 8.310 nan 0.000 0.504 202 G N 0.144 108.960 108.800 0.027 0.000 2.175 202 G HA2 -0.286 3.465 3.960 -0.349 0.000 0.244 202 G HA3 -0.286 3.465 3.960 -0.349 0.000 0.244 202 G C 0.933 175.901 174.900 0.113 0.000 0.982 202 G CA 0.436 45.577 45.100 0.068 0.000 0.641 202 G HN 0.566 nan 8.290 nan 0.000 0.527 203 S N -0.253 115.473 115.700 0.044 0.000 2.442 203 S HA 0.087 4.348 4.470 -0.349 0.000 0.236 203 S C 1.948 176.558 174.600 0.018 0.000 1.007 203 S CA 1.210 59.425 58.200 0.024 0.000 0.965 203 S CB -0.117 63.111 63.200 0.047 0.000 0.773 203 S HN 0.515 nan 8.310 nan 0.000 0.504 204 L N 1.748 122.956 121.223 -0.026 0.000 2.628 204 L HA 0.189 4.319 4.340 -0.349 0.000 0.229 204 L C 0.861 177.698 176.870 -0.056 0.000 1.137 204 L CA -0.303 54.501 54.840 -0.060 0.000 0.909 204 L CB -0.220 41.776 42.059 -0.106 0.000 1.137 204 L HN 0.200 nan 8.230 nan 0.000 0.470 205 S N -0.082 115.622 115.700 0.007 0.000 2.580 205 S HA 0.211 4.472 4.470 -0.349 0.000 0.274 205 S C -1.177 173.390 174.600 -0.054 0.000 1.329 205 S CA -1.113 57.069 58.200 -0.031 0.000 1.036 205 S CB 0.843 64.023 63.200 -0.033 0.000 0.919 205 S HN -0.004 nan 8.310 nan 0.000 0.515 206 P HA -0.077 nan 4.420 nan 0.000 0.223 206 P C 0.749 177.983 177.300 -0.110 0.000 1.144 206 P CA 0.933 63.978 63.100 -0.092 0.000 0.783 206 P CB 0.130 31.780 31.700 -0.084 0.000 0.771 207 E N -1.012 119.083 120.200 -0.175 0.000 2.347 207 E HA -0.054 4.086 4.350 -0.349 0.000 0.196 207 E C 0.432 176.849 176.600 -0.306 0.000 1.008 207 E CA 0.639 56.881 56.400 -0.263 0.000 0.852 207 E CB -0.491 28.987 29.700 -0.370 0.000 0.783 207 E HN 0.540 nan 8.360 nan 0.000 0.505 208 H N -1.957 117.074 119.070 -0.064 0.000 2.615 208 H HA 0.559 4.907 4.556 -0.348 0.000 0.346 208 H C 0.578 175.857 175.328 -0.082 0.000 1.200 208 H CA -0.634 55.372 56.048 -0.071 0.000 1.264 208 H CB 1.357 31.084 29.762 -0.058 0.000 1.699 208 H HN 0.113 nan 8.280 nan 0.000 0.567 209 G N 0.410 109.247 108.800 0.063 0.000 2.653 209 G HA2 0.194 3.945 3.960 -0.349 0.000 0.265 209 G HA3 0.194 3.945 3.960 -0.349 0.000 0.265 209 G C -2.373 172.508 174.900 -0.032 0.000 1.237 209 G CA -1.076 44.013 45.100 -0.019 0.000 0.946 209 G HN 0.358 nan 8.290 nan 0.000 0.522 210 P HA 0.138 nan 4.420 nan 0.000 0.268 210 P C 0.264 177.531 177.300 -0.054 0.000 1.204 210 P CA -0.398 62.652 63.100 -0.083 0.000 0.768 210 P CB 1.079 32.726 31.700 -0.088 0.000 0.842 211 V N 5.016 124.910 119.914 -0.033 0.000 2.843 211 V HA 0.036 3.946 4.120 -0.349 0.000 0.305 211 V C -0.238 175.879 176.094 0.038 0.000 1.065 211 V CA 0.089 62.402 62.300 0.022 0.000 1.116 211 V CB 0.692 32.559 31.823 0.073 0.000 0.968 211 V HN 0.159 nan 8.190 nan 0.000 0.487 212 V N 7.215 127.142 119.914 0.022 0.000 2.370 212 V HA 0.405 4.316 4.120 -0.349 0.000 0.279 212 V C -0.059 176.073 176.094 0.063 0.000 1.029 212 V CA -0.296 62.003 62.300 -0.001 0.000 0.870 212 V CB 1.392 33.145 31.823 -0.117 0.000 0.984 212 V HN 0.698 nan 8.190 nan 0.000 0.451 213 V N 5.620 125.571 119.914 0.062 0.000 2.555 213 V HA 0.702 4.613 4.120 -0.349 0.000 0.302 213 V C -0.483 175.643 176.094 0.054 0.000 1.038 213 V CA -0.555 61.745 62.300 0.001 0.000 0.887 213 V CB 1.754 33.571 31.823 -0.010 0.000 0.991 213 V HN 1.181 nan 8.190 nan 0.000 0.434 214 H N 1.998 121.014 119.070 -0.091 0.000 3.014 214 H HA 0.819 5.153 4.556 -0.371 0.000 0.337 214 H C -0.379 174.865 175.328 -0.140 0.000 1.320 214 H CA -0.257 55.734 56.048 -0.095 0.000 1.128 214 H CB 1.343 31.072 29.762 -0.054 0.000 1.862 214 H HN 0.765 nan 8.280 nan 0.000 0.536 215 C N -0.291 119.021 119.300 0.020 0.000 4.405 215 C HA 0.630 4.881 4.460 -0.349 0.000 0.246 215 C C 1.850 176.923 174.990 0.139 0.000 4.244 215 C CA 0.265 59.236 59.018 -0.079 0.000 1.736 215 C CB 0.862 28.433 27.740 -0.281 0.000 5.064 215 C HN 0.818 nan 8.230 nan 0.000 0.503 216 S N 0.165 115.890 115.700 0.042 0.000 2.387 216 S HA 0.248 4.508 4.470 -0.349 0.000 0.221 216 S C 1.758 176.491 174.600 0.222 0.000 1.041 216 S CA 1.308 59.595 58.200 0.146 0.000 0.959 216 S CB -0.539 62.761 63.200 0.168 0.000 0.843 216 S HN 1.037 nan 8.310 nan 0.000 0.488 217 A N -0.452 122.441 122.820 0.122 0.000 2.220 217 A HA 0.547 4.658 4.320 -0.349 0.000 0.211 217 A C 1.474 179.076 177.584 0.031 0.000 1.176 217 A CA 0.797 52.916 52.037 0.138 0.000 0.834 217 A CB -0.570 18.374 19.000 -0.093 0.000 0.868 217 A HN 1.302 nan 8.150 nan 0.000 0.488 218 G N -0.014 108.775 108.800 -0.018 0.000 2.160 218 G HA2 -0.274 3.476 3.960 -0.349 0.000 0.244 218 G HA3 -0.274 3.476 3.960 -0.349 0.000 0.244 218 G C 0.635 175.496 174.900 -0.064 0.000 1.022 218 G CA 0.865 45.947 45.100 -0.030 0.000 0.741 218 G HN 1.332 nan 8.290 nan 0.000 0.508 219 I N -5.026 115.478 120.570 -0.109 0.000 4.547 219 I HA 0.423 4.383 4.170 -0.349 0.000 0.303 219 I C 1.941 177.980 176.117 -0.130 0.000 1.188 219 I CA 0.833 62.075 61.300 -0.097 0.000 1.320 219 I CB -0.477 37.477 38.000 -0.076 0.000 1.495 219 I HN 0.066 nan 8.210 nan 0.000 0.462 220 G N 1.947 110.611 108.800 -0.227 0.000 2.605 220 G HA2 -0.075 3.676 3.960 -0.349 0.000 0.215 220 G HA3 -0.075 3.676 3.960 -0.349 0.000 0.215 220 G C 1.630 176.354 174.900 -0.294 0.000 1.279 220 G CA 0.789 45.728 45.100 -0.268 0.000 0.831 220 G HN 0.239 nan 8.290 nan 0.000 0.560 221 R N 0.262 120.456 120.500 -0.510 0.000 2.096 221 R HA 0.003 4.133 4.340 -0.349 0.000 0.235 221 R C 3.039 179.003 176.300 -0.560 0.000 1.127 221 R CA 1.342 56.920 56.100 -0.870 0.000 0.968 221 R CB -0.346 29.080 30.300 -1.456 0.000 0.861 221 R HN 0.296 nan 8.270 nan 0.000 0.440 222 S N -0.008 115.478 115.700 -0.356 0.000 2.368 222 S HA -0.110 4.151 4.470 -0.349 0.000 0.225 222 S C 2.013 176.589 174.600 -0.041 0.000 1.030 222 S CA 1.355 59.455 58.200 -0.168 0.000 0.999 222 S CB -0.407 62.715 63.200 -0.130 0.000 0.844 222 S HN 0.629 nan 8.310 nan 0.000 0.459 223 G N 1.240 110.003 108.800 -0.062 0.000 2.421 223 G HA2 -0.186 3.564 3.960 -0.349 0.000 0.216 223 G HA3 -0.186 3.564 3.960 -0.349 0.000 0.216 223 G C 1.478 176.397 174.900 0.031 0.000 1.171 223 G CA 1.484 46.576 45.100 -0.012 0.000 0.775 223 G HN 0.475 nan 8.290 nan 0.000 0.543 224 T N 0.867 115.458 114.554 0.061 0.000 2.652 224 T HA -0.176 3.965 4.350 -0.349 0.000 0.267 224 T C 1.928 176.752 174.700 0.207 0.000 1.039 224 T CA 1.345 63.529 62.100 0.140 0.000 1.153 224 T CB -0.375 68.660 68.868 0.278 0.000 0.863 224 T HN 0.248 nan 8.240 nan 0.000 0.428 225 F N 1.402 121.489 119.950 0.229 0.000 2.065 225 F HA -0.225 4.095 4.527 -0.345 0.000 0.298 225 F C 2.480 178.377 175.800 0.160 0.000 1.112 225 F CA 1.146 59.392 58.000 0.409 0.000 1.212 225 F CB -0.736 38.446 39.000 0.304 0.000 0.975 225 F HN 0.183 nan 8.300 nan 0.000 0.476 226 C N 0.024 119.349 119.300 0.041 0.000 2.440 226 C HA -0.093 4.157 4.460 -0.349 0.000 0.278 226 C C 2.621 177.432 174.990 -0.299 0.000 1.295 226 C CA 0.709 59.489 59.018 -0.397 0.000 1.738 226 C CB -1.444 25.933 27.740 -0.605 0.000 1.987 226 C HN 0.666 nan 8.230 nan 0.000 0.492 227 L N 2.237 123.386 121.223 -0.123 0.000 1.994 227 L HA -0.043 4.088 4.340 -0.349 0.000 0.208 227 L C 2.605 179.438 176.870 -0.062 0.000 1.071 227 L CA 2.501 57.304 54.840 -0.061 0.000 0.745 227 L CB -1.132 40.921 42.059 -0.011 0.000 0.892 227 L HN 0.254 nan 8.230 nan 0.000 0.431 228 A N -0.724 122.060 122.820 -0.061 0.000 1.883 228 A HA -0.305 3.805 4.320 -0.349 0.000 0.217 228 A C 2.114 179.681 177.584 -0.027 0.000 1.186 228 A CA 2.027 54.042 52.037 -0.035 0.000 0.624 228 A CB -1.192 17.817 19.000 0.016 0.000 0.822 228 A HN 0.611 nan 8.150 nan 0.000 0.444 229 D N -1.109 119.224 120.400 -0.113 0.000 2.104 229 D HA -0.127 4.304 4.640 -0.349 0.000 0.194 229 D C 1.969 178.271 176.300 0.003 0.000 0.994 229 D CA 2.094 56.022 54.000 -0.119 0.000 0.830 229 D CB -0.274 40.407 40.800 -0.198 0.000 0.959 229 D HN 0.352 nan 8.370 nan 0.000 0.452 230 T N -0.967 113.614 114.554 0.045 0.000 2.746 230 T HA -0.159 3.982 4.350 -0.349 0.000 0.267 230 T C 2.205 176.932 174.700 0.046 0.000 1.039 230 T CA 1.270 63.427 62.100 0.095 0.000 1.142 230 T CB -0.629 68.307 68.868 0.113 0.000 0.866 230 T HN 0.296 nan 8.240 nan 0.000 0.444 231 C N 0.879 120.188 119.300 0.015 0.000 2.425 231 C HA 0.078 4.329 4.460 -0.349 0.000 0.277 231 C C 2.672 177.677 174.990 0.026 0.000 1.280 231 C CA 0.339 59.361 59.018 0.006 0.000 1.744 231 C CB -1.353 26.366 27.740 -0.035 0.000 1.989 231 C HN 0.518 nan 8.230 nan 0.000 0.491 232 L N 0.066 121.312 121.223 0.037 0.000 2.093 232 L HA -0.112 4.018 4.340 -0.349 0.000 0.208 232 L C 2.479 179.392 176.870 0.073 0.000 1.085 232 L CA 1.188 56.074 54.840 0.077 0.000 0.755 232 L CB -0.444 41.680 42.059 0.109 0.000 0.904 232 L HN 0.392 nan 8.230 nan 0.000 0.435 233 L N -0.755 120.494 121.223 0.043 0.000 2.056 233 L HA -0.213 3.917 4.340 -0.349 0.000 0.207 233 L C 2.468 179.361 176.870 0.040 0.000 1.078 233 L CA 1.094 55.955 54.840 0.035 0.000 0.749 233 L CB -0.460 41.610 42.059 0.018 0.000 0.901 233 L HN 0.267 nan 8.230 nan 0.000 0.433 234 L N -0.119 121.129 121.223 0.040 0.000 2.017 234 L HA -0.219 3.911 4.340 -0.349 0.000 0.208 234 L C 2.693 179.586 176.870 0.039 0.000 1.073 234 L CA 1.522 56.384 54.840 0.037 0.000 0.745 234 L CB -0.470 41.611 42.059 0.036 0.000 0.894 234 L HN 0.415 nan 8.230 nan 0.000 0.432 235 M N -2.078 117.550 119.600 0.045 0.000 2.630 235 M HA -0.069 4.202 4.480 -0.349 0.000 0.254 235 M C 1.111 177.443 176.300 0.054 0.000 1.092 235 M CA 1.549 56.877 55.300 0.048 0.000 1.087 235 M CB -0.395 32.236 32.600 0.052 0.000 1.453 235 M HN 0.003 nan 8.290 nan 0.000 0.509 236 D N 1.101 121.537 120.400 0.060 0.000 2.366 236 D HA 0.005 4.435 4.640 -0.349 0.000 0.205 236 D C 1.919 178.242 176.300 0.039 0.000 1.022 236 D CA 0.731 54.767 54.000 0.059 0.000 0.868 236 D CB 0.246 41.096 40.800 0.083 0.000 0.953 236 D HN 0.494 nan 8.370 nan 0.000 0.514 237 K N -0.378 120.042 120.400 0.033 0.000 2.334 237 K HA 0.126 4.237 4.320 -0.349 0.000 0.195 237 K C 0.300 176.913 176.600 0.021 0.000 1.045 237 K CA -0.109 56.192 56.287 0.024 0.000 1.004 237 K CB 0.458 32.970 32.500 0.020 0.000 0.837 237 K HN -0.093 nan 8.250 nan 0.000 0.510 238 R N 1.383 121.898 120.500 0.025 0.000 2.357 238 R HA 0.116 4.246 4.340 -0.349 0.000 0.296 238 R C 0.767 177.079 176.300 0.020 0.000 1.052 238 R CA -0.135 55.979 56.100 0.023 0.000 0.988 238 R CB 1.021 31.337 30.300 0.026 0.000 1.025 238 R HN 0.055 nan 8.270 nan 0.000 0.469 239 K N 0.706 121.116 120.400 0.017 0.000 2.089 239 K HA -0.215 3.895 4.320 -0.349 0.000 0.210 239 K C 0.429 177.039 176.600 0.016 0.000 1.048 239 K CA 1.566 57.861 56.287 0.014 0.000 0.926 239 K CB -0.025 32.483 32.500 0.013 0.000 0.714 239 K HN 0.442 nan 8.250 nan 0.000 0.448 240 D N -0.527 119.884 120.400 0.019 0.000 2.460 240 D HA 0.148 4.578 4.640 -0.349 0.000 0.232 240 D C -2.287 174.028 176.300 0.025 0.000 1.079 240 D CA -2.622 51.391 54.000 0.021 0.000 0.864 240 D CB 1.468 42.280 40.800 0.021 0.000 1.048 240 D HN -0.208 nan 8.370 nan 0.000 0.523 241 P HA -0.071 nan 4.420 nan 0.000 0.231 241 P C 0.856 178.176 177.300 0.034 0.000 1.158 241 P CA 0.698 63.817 63.100 0.032 0.000 0.763 241 P CB 0.223 31.943 31.700 0.032 0.000 0.805 242 S N -1.967 113.753 115.700 0.032 0.000 2.524 242 S HA -0.013 4.248 4.470 -0.349 0.000 0.216 242 S C 1.807 176.429 174.600 0.038 0.000 0.987 242 S CA 0.529 58.751 58.200 0.037 0.000 0.909 242 S CB -1.009 62.213 63.200 0.036 0.000 0.781 242 S HN 0.172 nan 8.310 nan 0.000 0.521 243 S N 1.137 116.857 115.700 0.034 0.000 2.522 243 S HA 0.129 4.390 4.470 -0.349 0.000 0.227 243 S C 0.610 175.231 174.600 0.035 0.000 0.986 243 S CA -0.063 58.158 58.200 0.034 0.000 0.929 243 S CB -0.827 62.391 63.200 0.030 0.000 0.769 243 S HN 0.303 nan 8.310 nan 0.000 0.529 244 V N 3.664 123.597 119.914 0.031 0.000 2.452 244 V HA 0.090 4.001 4.120 -0.349 0.000 0.286 244 V C 0.222 176.326 176.094 0.018 0.000 0.995 244 V CA 0.232 62.546 62.300 0.023 0.000 1.116 244 V CB -0.119 31.712 31.823 0.013 0.000 0.954 244 V HN 0.395 nan 8.190 nan 0.000 0.473 245 D N 5.123 125.538 120.400 0.025 0.000 2.443 245 D HA 0.279 4.710 4.640 -0.349 0.000 0.221 245 D C 1.078 177.382 176.300 0.008 0.000 1.097 245 D CA -0.320 53.700 54.000 0.034 0.000 0.865 245 D CB 1.011 41.844 40.800 0.055 0.000 1.034 245 D HN 0.433 nan 8.370 nan 0.000 0.511 246 I N 3.002 123.530 120.570 -0.071 0.000 2.248 246 I HA -0.327 3.633 4.170 -0.349 0.000 0.248 246 I C 2.119 178.239 176.117 0.004 0.000 1.107 246 I CA 1.105 62.323 61.300 -0.137 0.000 1.373 246 I CB -0.000 37.687 38.000 -0.521 0.000 1.055 246 I HN 0.335 nan 8.210 nan 0.000 0.418 247 K N 0.605 121.061 120.400 0.095 0.000 2.097 247 K HA -0.182 3.929 4.320 -0.349 0.000 0.205 247 K C 2.166 178.829 176.600 0.106 0.000 1.050 247 K CA 0.963 57.339 56.287 0.148 0.000 0.938 247 K CB -0.178 32.433 32.500 0.184 0.000 0.718 247 K HN 0.255 nan 8.250 nan 0.000 0.442 248 K N 1.329 121.779 120.400 0.085 0.000 2.097 248 K HA -0.087 4.024 4.320 -0.349 0.000 0.205 248 K C 2.021 178.669 176.600 0.081 0.000 1.050 248 K CA 0.870 57.202 56.287 0.075 0.000 0.938 248 K CB 0.116 32.654 32.500 0.064 0.000 0.718 248 K HN -0.076 nan 8.250 nan 0.000 0.442 249 V N 1.812 121.769 119.914 0.071 0.000 2.343 249 V HA -0.247 3.663 4.120 -0.349 0.000 0.247 249 V C 2.293 178.449 176.094 0.102 0.000 1.051 249 V CA 1.388 63.736 62.300 0.080 0.000 1.036 249 V CB -0.416 31.437 31.823 0.049 0.000 0.654 249 V HN 0.344 nan 8.190 nan 0.000 0.451 250 L N -0.257 121.023 121.223 0.096 0.000 2.046 250 L HA -0.133 3.997 4.340 -0.349 0.000 0.208 250 L C 2.175 179.123 176.870 0.131 0.000 1.077 250 L CA 1.855 56.764 54.840 0.116 0.000 0.747 250 L CB -0.583 41.555 42.059 0.132 0.000 0.896 250 L HN 0.203 nan 8.230 nan 0.000 0.432 251 L N -0.625 120.667 121.223 0.116 0.000 2.083 251 L HA -0.196 3.934 4.340 -0.349 0.000 0.209 251 L C 2.578 179.523 176.870 0.126 0.000 1.083 251 L CA 1.364 56.267 54.840 0.104 0.000 0.752 251 L CB -0.564 41.540 42.059 0.075 0.000 0.899 251 L HN 0.352 nan 8.230 nan 0.000 0.433 252 E N 0.663 120.950 120.200 0.144 0.000 2.051 252 E HA -0.240 3.901 4.350 -0.349 0.000 0.192 252 E C 2.223 179.012 176.600 0.314 0.000 0.991 252 E CA 1.705 58.222 56.400 0.196 0.000 0.799 252 E CB -0.169 29.652 29.700 0.201 0.000 0.748 252 E HN 0.320 nan 8.360 nan 0.000 0.449 253 M N -0.315 119.468 119.600 0.306 0.000 2.117 253 M HA -0.112 4.158 4.480 -0.349 0.000 0.262 253 M C 2.249 178.776 176.300 0.380 0.000 1.065 253 M CA 1.535 57.067 55.300 0.386 0.000 1.114 253 M CB -0.294 32.435 32.600 0.214 0.000 1.361 253 M HN -0.005 nan 8.290 nan 0.000 0.408 254 R N 0.401 121.054 120.500 0.256 0.000 2.357 254 R HA -0.069 4.061 4.340 -0.349 0.000 0.202 254 R C 1.723 178.222 176.300 0.332 0.000 1.047 254 R CA 0.676 56.931 56.100 0.258 0.000 1.034 254 R CB -0.146 30.264 30.300 0.184 0.000 0.875 254 R HN 0.397 nan 8.270 nan 0.000 0.473 255 K N -0.693 119.826 120.400 0.199 0.000 2.296 255 K HA -0.026 4.085 4.320 -0.349 0.000 0.200 255 K C 0.883 177.514 176.600 0.052 0.000 1.048 255 K CA 0.960 57.298 56.287 0.085 0.000 0.966 255 K CB 0.219 32.553 32.500 -0.276 0.000 0.754 255 K HN 0.134 nan 8.250 nan 0.000 0.466 256 F N -0.024 120.188 119.950 0.437 0.000 2.582 256 F HA 0.214 4.534 4.527 -0.346 0.000 0.290 256 F C 0.817 176.751 175.800 0.223 0.000 1.115 256 F CA -0.235 57.954 58.000 0.316 0.000 1.445 256 F CB 0.539 39.642 39.000 0.172 0.000 1.126 256 F HN -0.226 nan 8.300 nan 0.000 0.574 257 R N 0.984 121.663 120.500 0.298 0.000 2.566 257 R HA 0.402 4.533 4.340 -0.349 0.000 0.271 257 R C -0.838 175.418 176.300 -0.074 0.000 1.071 257 R CA -0.740 55.304 56.100 -0.093 0.000 0.915 257 R CB 1.533 31.821 30.300 -0.020 0.000 1.228 257 R HN 0.102 nan 8.270 nan 0.000 0.449 258 M N 1.872 121.264 119.600 -0.346 0.000 2.226 258 M HA 0.412 4.682 4.480 -0.349 0.000 0.324 258 M C 0.928 177.219 176.300 -0.016 0.000 1.112 258 M CA 1.116 56.366 55.300 -0.084 0.000 1.176 258 M CB 0.862 33.385 32.600 -0.128 0.000 1.430 258 M HN 0.800 nan 8.290 nan 0.000 0.462 259 G N 1.818 110.646 108.800 0.047 0.000 2.180 259 G HA2 -0.236 3.515 3.960 -0.349 0.000 0.263 259 G HA3 -0.236 3.515 3.960 -0.349 0.000 0.263 259 G C 0.008 174.948 174.900 0.067 0.000 0.989 259 G CA 0.341 45.475 45.100 0.057 0.000 0.692 259 G HN 0.788 nan 8.290 nan 0.000 0.526 260 L N 0.803 122.067 121.223 0.069 0.000 2.628 260 L HA 0.234 4.365 4.340 -0.349 0.000 0.274 260 L C 0.930 177.870 176.870 0.117 0.000 1.209 260 L CA 0.059 54.938 54.840 0.066 0.000 0.930 260 L CB -0.057 42.050 42.059 0.079 0.000 1.183 260 L HN 0.289 nan 8.230 nan 0.000 0.492 261 I N 3.165 123.786 120.570 0.084 0.000 7.624 261 I HA -0.195 3.766 4.170 -0.349 0.000 0.126 261 I C 0.571 176.800 176.117 0.187 0.000 1.843 261 I CA 0.240 61.612 61.300 0.120 0.000 2.037 261 I CB -0.550 37.580 38.000 0.216 0.000 3.685 261 I HN 0.862 nan 8.210 nan 0.000 0.169 262 Q N 2.505 122.340 119.800 0.058 0.000 2.319 262 Q HA 0.160 4.291 4.340 -0.349 0.000 0.209 262 Q C 0.940 176.988 176.000 0.081 0.000 0.884 262 Q CA 1.054 56.934 55.803 0.128 0.000 0.938 262 Q CB 1.395 30.118 28.738 -0.025 0.000 1.098 262 Q HN 0.882 nan 8.270 nan 0.000 0.517 263 T N -4.960 109.460 114.554 -0.224 0.000 2.896 263 T HA 0.637 4.778 4.350 -0.349 0.000 0.297 263 T C 0.726 174.934 174.700 -0.819 0.000 1.108 263 T CA -0.176 61.695 62.100 -0.381 0.000 1.004 263 T CB 1.768 70.583 68.868 -0.087 0.000 1.159 263 T HN -0.092 nan 8.240 nan 0.000 0.499 264 A N 0.719 123.123 122.820 -0.694 0.000 1.972 264 A HA 0.008 4.119 4.320 -0.349 0.000 0.219 264 A C 1.858 179.308 177.584 -0.224 0.000 1.169 264 A CA 2.012 53.805 52.037 -0.406 0.000 0.635 264 A CB -1.121 17.883 19.000 0.006 0.000 0.810 264 A HN 0.947 nan 8.150 nan 0.000 0.446 265 D N -0.802 119.475 120.400 -0.206 0.000 2.224 265 D HA -0.096 4.335 4.640 -0.349 0.000 0.205 265 D C 2.119 178.332 176.300 -0.144 0.000 0.965 265 D CA 1.068 54.949 54.000 -0.199 0.000 0.852 265 D CB -0.119 40.603 40.800 -0.130 0.000 0.947 265 D HN 0.572 nan 8.370 nan 0.000 0.494 266 Q N -0.577 119.152 119.800 -0.119 0.000 2.167 266 Q HA -0.090 4.040 4.340 -0.349 0.000 0.202 266 Q C 1.988 178.000 176.000 0.020 0.000 0.970 266 Q CA 0.546 56.332 55.803 -0.028 0.000 0.855 266 Q CB 0.003 28.727 28.738 -0.022 0.000 0.911 266 Q HN 0.293 nan 8.270 nan 0.000 0.438 267 L N 1.074 122.284 121.223 -0.023 0.000 2.027 267 L HA -0.167 3.963 4.340 -0.349 0.000 0.206 267 L C 2.391 179.327 176.870 0.110 0.000 1.074 267 L CA 1.809 56.732 54.840 0.139 0.000 0.745 267 L CB -0.474 41.751 42.059 0.278 0.000 0.898 267 L HN 0.027 nan 8.230 nan 0.000 0.433 268 R N -1.405 118.921 120.500 -0.289 0.000 2.091 268 R HA -0.263 3.868 4.340 -0.349 0.000 0.238 268 R C 2.378 178.557 176.300 -0.201 0.000 1.136 268 R CA 2.079 57.717 56.100 -0.771 0.000 0.959 268 R CB -0.702 28.787 30.300 -1.352 0.000 0.856 268 R HN 0.424 nan 8.270 nan 0.000 0.437 269 F N 1.206 121.006 119.950 -0.249 0.000 2.171 269 F HA -0.171 4.145 4.527 -0.351 0.000 0.300 269 F C 2.143 177.813 175.800 -0.216 0.000 1.090 269 F CA 1.846 59.707 58.000 -0.232 0.000 1.293 269 F CB -0.144 38.690 39.000 -0.277 0.000 1.013 269 F HN 0.011 nan 8.300 nan 0.000 0.486 270 S N -0.591 115.082 115.700 -0.046 0.000 2.382 270 S HA -0.217 4.043 4.470 -0.349 0.000 0.228 270 S C 1.719 176.223 174.600 -0.161 0.000 1.027 270 S CA 1.398 59.521 58.200 -0.128 0.000 0.991 270 S CB -0.719 62.477 63.200 -0.007 0.000 0.823 270 S HN 0.462 nan 8.310 nan 0.000 0.469 271 Y N 1.876 122.099 120.300 -0.127 0.000 2.114 271 Y HA -0.077 4.264 4.550 -0.348 0.000 0.284 271 Y C 2.233 177.940 175.900 -0.322 0.000 1.143 271 Y CA 1.039 59.093 58.100 -0.078 0.000 1.135 271 Y CB -0.647 37.945 38.460 0.219 0.000 0.980 271 Y HN 0.133 nan 8.280 nan 0.000 0.499 272 L N -0.868 120.152 121.223 -0.338 0.000 2.013 272 L HA -0.346 3.785 4.340 -0.349 0.000 0.212 272 L C 2.675 179.246 176.870 -0.499 0.000 1.073 272 L CA 1.391 55.904 54.840 -0.545 0.000 0.753 272 L CB -1.023 40.666 42.059 -0.616 0.000 0.890 272 L HN 0.272 nan 8.230 nan 0.000 0.432 273 A N -0.524 121.904 122.820 -0.654 0.000 1.883 273 A HA -0.157 3.953 4.320 -0.349 0.000 0.217 273 A C 2.308 179.745 177.584 -0.244 0.000 1.186 273 A CA 1.979 53.705 52.037 -0.519 0.000 0.624 273 A CB -0.827 17.768 19.000 -0.674 0.000 0.822 273 A HN 0.221 nan 8.150 nan 0.000 0.444 274 V N -0.047 119.746 119.914 -0.202 0.000 2.379 274 V HA -0.227 3.684 4.120 -0.349 0.000 0.245 274 V C 2.410 178.472 176.094 -0.053 0.000 1.044 274 V CA 1.846 64.089 62.300 -0.095 0.000 1.036 274 V CB -0.660 31.092 31.823 -0.118 0.000 0.664 274 V HN 0.557 nan 8.190 nan 0.000 0.453 275 I N 0.191 120.705 120.570 -0.093 0.000 2.127 275 I HA -0.274 3.686 4.170 -0.349 0.000 0.241 275 I C 2.645 178.759 176.117 -0.005 0.000 1.075 275 I CA 2.007 63.274 61.300 -0.054 0.000 1.334 275 I CB -0.315 37.611 38.000 -0.124 0.000 1.040 275 I HN 0.347 nan 8.210 nan 0.000 0.405 276 E N 1.276 121.455 120.200 -0.035 0.000 2.051 276 E HA -0.173 3.968 4.350 -0.349 0.000 0.192 276 E C 2.166 178.922 176.600 0.259 0.000 0.991 276 E CA 1.732 58.183 56.400 0.084 0.000 0.799 276 E CB -0.628 29.071 29.700 -0.002 0.000 0.748 276 E HN 0.403 nan 8.360 nan 0.000 0.449 277 G N 0.130 109.010 108.800 0.133 0.000 2.432 277 G HA2 -0.234 3.517 3.960 -0.349 0.000 0.219 277 G HA3 -0.234 3.517 3.960 -0.349 0.000 0.219 277 G C 1.685 176.801 174.900 0.360 0.000 1.135 277 G CA 0.983 46.245 45.100 0.271 0.000 0.767 277 G HN 0.455 nan 8.290 nan 0.000 0.550 278 A N 1.029 123.978 122.820 0.215 0.000 1.978 278 A HA -0.083 4.028 4.320 -0.349 0.000 0.220 278 A C 2.274 179.964 177.584 0.177 0.000 1.170 278 A CA 2.006 54.148 52.037 0.174 0.000 0.636 278 A CB -0.379 18.679 19.000 0.097 0.000 0.810 278 A HN 0.416 nan 8.150 nan 0.000 0.448 279 K N -1.672 118.840 120.400 0.188 0.000 2.074 279 K HA -0.199 3.911 4.320 -0.349 0.000 0.209 279 K C 1.755 178.402 176.600 0.078 0.000 1.048 279 K CA 1.797 58.149 56.287 0.108 0.000 0.926 279 K CB -0.364 32.193 32.500 0.095 0.000 0.713 279 K HN 0.578 nan 8.250 nan 0.000 0.444 280 F N 1.592 121.559 119.950 0.027 0.000 2.128 280 F HA -0.143 4.175 4.527 -0.347 0.000 0.295 280 F C 1.914 177.751 175.800 0.061 0.000 1.100 280 F CA 0.984 58.967 58.000 -0.028 0.000 1.260 280 F CB 0.029 39.017 39.000 -0.020 0.000 1.009 280 F HN -0.141 nan 8.300 nan 0.000 0.476 281 I N 0.424 121.167 120.570 0.289 0.000 2.208 281 I HA -0.297 3.664 4.170 -0.349 0.000 0.245 281 I C 2.088 178.210 176.117 0.008 0.000 1.097 281 I CA 1.324 62.729 61.300 0.176 0.000 1.363 281 I CB -1.264 36.864 38.000 0.212 0.000 1.051 281 I HN 0.246 nan 8.210 nan 0.000 0.413 282 M N -0.225 119.378 119.600 0.005 0.000 2.700 282 M HA 0.048 4.319 4.480 -0.349 0.000 0.249 282 M C 1.656 177.909 176.300 -0.078 0.000 1.082 282 M CA 1.006 56.291 55.300 -0.025 0.000 1.077 282 M CB -1.161 31.437 32.600 -0.003 0.000 1.477 282 M HN 0.498 nan 8.290 nan 0.000 0.529 283 G N -0.280 108.426 108.800 -0.158 0.000 3.006 283 G HA2 -0.172 3.578 3.960 -0.349 0.000 0.195 283 G HA3 -0.172 3.578 3.960 -0.349 0.000 0.195 283 G C -0.039 174.716 174.900 -0.242 0.000 1.034 283 G CA -0.135 44.854 45.100 -0.185 0.000 0.807 283 G HN 0.434 nan 8.290 nan 0.000 0.469 284 D N 1.420 121.686 120.400 -0.224 0.000 2.422 284 D HA 0.633 5.064 4.640 -0.349 0.000 0.227 284 D C 1.381 177.500 176.300 -0.301 0.000 1.190 284 D CA 0.473 54.343 54.000 -0.218 0.000 0.905 284 D CB 0.939 41.650 40.800 -0.150 0.000 1.034 284 D HN -0.009 nan 8.370 nan 0.000 0.507 285 S N 1.493 117.003 115.700 -0.316 0.000 2.481 285 S HA -0.134 4.126 4.470 -0.349 0.000 0.231 285 S C 2.062 176.616 174.600 -0.076 0.000 0.996 285 S CA 0.794 58.867 58.200 -0.211 0.000 0.942 285 S CB -0.114 63.013 63.200 -0.121 0.000 0.768 285 S HN 0.690 nan 8.310 nan 0.000 0.520 286 S N 2.248 117.862 115.700 -0.144 0.000 2.387 286 S HA -0.158 4.103 4.470 -0.349 0.000 0.230 286 S C 2.102 176.533 174.600 -0.281 0.000 1.035 286 S CA 1.424 59.529 58.200 -0.160 0.000 1.014 286 S CB -1.163 61.956 63.200 -0.135 0.000 0.836 286 S HN 0.494 nan 8.310 nan 0.000 0.466 287 V N 0.575 120.241 119.914 -0.414 0.000 2.370 287 V HA -0.325 3.586 4.120 -0.349 0.000 0.252 287 V C 2.744 178.097 176.094 -1.236 0.000 1.068 287 V CA 2.404 64.215 62.300 -0.815 0.000 1.061 287 V CB -1.784 29.445 31.823 -0.991 0.000 0.656 287 V HN 0.651 nan 8.190 nan 0.000 0.455 288 Q N 0.617 119.851 119.800 -0.943 0.000 2.014 288 Q HA -0.291 3.839 4.340 -0.349 0.000 0.207 288 Q C 2.187 178.035 176.000 -0.253 0.000 0.993 288 Q CA 2.634 58.067 55.803 -0.617 0.000 0.850 288 Q CB -0.397 28.158 28.738 -0.306 0.000 0.916 288 Q HN 0.787 nan 8.270 nan 0.000 0.417 289 D N -0.159 120.127 120.400 -0.189 0.000 2.149 289 D HA -0.202 4.228 4.640 -0.349 0.000 0.198 289 D C 1.999 178.248 176.300 -0.084 0.000 0.990 289 D CA 1.488 55.435 54.000 -0.089 0.000 0.839 289 D CB -0.085 40.669 40.800 -0.076 0.000 0.948 289 D HN 0.538 nan 8.370 nan 0.000 0.460 290 Q N -0.124 119.572 119.800 -0.173 0.000 2.079 290 Q HA -0.142 3.988 4.340 -0.349 0.000 0.200 290 Q C 2.248 178.265 176.000 0.028 0.000 0.974 290 Q CA 0.856 56.592 55.803 -0.112 0.000 0.840 290 Q CB -0.144 28.483 28.738 -0.185 0.000 0.898 290 Q HN 0.420 nan 8.270 nan 0.000 0.430 291 W N 1.819 123.092 121.300 -0.044 0.000 2.342 291 W HA -0.107 4.345 4.660 -0.347 0.000 0.297 291 W C 2.113 178.632 176.519 0.000 0.000 1.213 291 W CA 0.717 58.043 57.345 -0.032 0.000 1.251 291 W CB -0.689 28.726 29.460 -0.075 0.000 1.136 291 W HN 0.205 nan 8.180 nan 0.000 0.526 292 K N 0.718 121.247 120.400 0.214 0.000 2.026 292 K HA -0.210 3.900 4.320 -0.349 0.000 0.208 292 K C 1.917 178.549 176.600 0.054 0.000 1.048 292 K CA 1.800 58.176 56.287 0.149 0.000 0.929 292 K CB -0.276 32.286 32.500 0.104 0.000 0.713 292 K HN 0.027 nan 8.250 nan 0.000 0.439 293 E N 0.428 120.622 120.200 -0.010 0.000 2.038 293 E HA -0.196 3.944 4.350 -0.349 0.000 0.195 293 E C 1.993 178.448 176.600 -0.242 0.000 1.000 293 E CA 1.506 57.817 56.400 -0.148 0.000 0.803 293 E CB -0.073 29.575 29.700 -0.087 0.000 0.750 293 E HN 0.330 nan 8.360 nan 0.000 0.448 294 L N 0.734 121.962 121.223 0.008 0.000 2.275 294 L HA -0.117 4.013 4.340 -0.349 0.000 0.215 294 L C 2.600 179.605 176.870 0.224 0.000 1.119 294 L CA 0.988 55.917 54.840 0.149 0.000 0.790 294 L CB -0.448 41.709 42.059 0.163 0.000 0.919 294 L HN 0.172 nan 8.230 nan 0.000 0.443 295 S N -2.123 113.667 115.700 0.151 0.000 2.446 295 S HA -0.147 4.113 4.470 -0.349 0.000 0.225 295 S C 0.598 175.336 174.600 0.230 0.000 1.016 295 S CA 0.064 58.345 58.200 0.135 0.000 0.943 295 S CB -0.366 62.983 63.200 0.248 0.000 0.786 295 S HN 0.548 nan 8.310 nan 0.000 0.508 296 H N 2.138 121.280 119.070 0.119 0.000 2.672 296 H HA -0.120 4.226 4.556 -0.350 0.000 0.325 296 H C 0.890 176.320 175.328 0.169 0.000 1.158 296 H CA 0.943 57.055 56.048 0.108 0.000 1.134 296 H CB -1.838 27.957 29.762 0.055 0.000 1.553 296 H HN 0.858 nan 8.280 nan 0.000 0.419 297 E N -0.445 119.922 120.200 0.279 0.000 2.516 297 E HA -0.090 4.050 4.350 -0.349 0.000 0.199 297 E C -0.130 176.518 176.600 0.081 0.000 1.069 297 E CA 0.809 57.355 56.400 0.243 0.000 0.876 297 E CB 0.372 30.199 29.700 0.212 0.000 0.843 297 E HN 0.449 nan 8.360 nan 0.000 0.530 298 D N 1.129 121.585 120.400 0.093 0.000 3.018 298 D HA 0.363 4.793 4.640 -0.349 0.000 0.331 298 D C 0.094 176.440 176.300 0.076 0.000 1.334 298 D CA 0.142 54.173 54.000 0.052 0.000 0.900 298 D CB 0.824 41.645 40.800 0.035 0.000 1.059 298 D HN 0.246 nan 8.370 nan 0.000 0.498 299 L N 0.000 121.275 121.223 0.086 0.000 2.949 299 L HA 0.000 4.130 4.340 -0.349 0.000 0.249 299 L CA 0.000 nan 54.840 nan 0.000 0.813 299 L CB 0.000 nan 42.059 nan 0.000 0.961 299 L HN 0.000 nan 8.230 nan 0.000 0.502