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 2hf0_1_A DATA FIRST_RESID 1 DATA SEQUENCE CTGVRFSDDE GNTYFGRNLD WSFSYGETIL VTPRGYHYDT VFGAGGKAKP DATA SEQUENCE NAVIGVGVVM ADRPMYFDCA NEHGLAIAGL NFPGYASFVH EPVEGTENVA DATA SEQUENCE TFEFPLWVAR NFDSVDEVEE TLRNVTLVSQ IVPGQQESLL HWFIGDGKRS DATA SEQUENCE IVVEQMADGM HVHHDDVDVL TNQPTFDFHM ENLRNYMCVS NEMAEPTSWG DATA SEQUENCE KASLTAWGAG VGMHGIPGDV SSPSRFVRVA YTNAHYPQQN DEAANVSRLF DATA SEQUENCE HTLGSVQMVD GMAKMGDGQF ERTLFTSGYS SKTNTYYMNT YDDPAIRSYA DATA SEQUENCE MADYDMDSSE LISVAR 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 C HA 0.000 nan 4.460 nan 0.000 0.325 1 C C 0.000 174.966 174.990 -0.039 0.000 1.270 1 C CA 0.000 59.009 59.018 -0.015 0.000 1.963 1 C CB 0.000 27.732 27.740 -0.013 0.000 2.134 2 T N 1.025 115.516 114.554 -0.104 0.000 3.032 2 T HA 0.717 5.068 4.350 0.001 0.000 0.312 2 T C -0.137 174.412 174.700 -0.251 0.000 1.078 2 T CA -0.280 61.715 62.100 -0.174 0.000 1.028 2 T CB 1.923 70.695 68.868 -0.159 0.000 1.091 2 T HN 1.223 nan 8.240 nan 0.000 0.457 3 G N 0.935 109.485 108.800 -0.416 0.000 2.420 3 G HA2 0.719 4.679 3.960 0.001 0.000 0.331 3 G HA3 0.719 4.679 3.960 0.001 0.000 0.331 3 G C -1.369 173.082 174.900 -0.749 0.000 1.168 3 G CA -0.626 44.129 45.100 -0.575 0.000 0.936 3 G HN 0.695 nan 8.290 nan 0.000 0.479 4 V N 1.193 120.817 119.914 -0.484 0.000 2.888 4 V HA 0.693 4.813 4.120 0.001 0.000 0.309 4 V C -0.323 175.761 176.094 -0.016 0.000 1.114 4 V CA -0.910 61.259 62.300 -0.218 0.000 0.940 4 V CB 2.224 33.974 31.823 -0.123 0.000 1.021 4 V HN 0.850 nan 8.190 nan 0.000 0.426 5 R N 3.283 123.899 120.500 0.193 0.000 2.673 5 R HA 0.788 5.129 4.340 0.001 0.000 0.281 5 R C -1.778 174.624 176.300 0.169 0.000 0.991 5 R CA -0.282 55.889 56.100 0.118 0.000 0.896 5 R CB 2.288 32.714 30.300 0.209 0.000 1.201 5 R HN 0.678 nan 8.270 nan 0.000 0.457 6 F N -1.159 118.875 119.950 0.140 0.000 3.016 6 F HA 0.688 5.216 4.527 0.000 0.000 0.324 6 F C -1.025 174.877 175.800 0.170 0.000 1.196 6 F CA -0.952 57.111 58.000 0.104 0.000 0.929 6 F CB 1.228 40.236 39.000 0.014 0.000 1.440 6 F HN 0.340 nan 8.300 nan 0.000 0.505 7 S N -0.654 115.297 115.700 0.419 0.000 2.667 7 S HA 0.588 5.058 4.470 0.001 0.000 0.292 7 S C -1.514 173.307 174.600 0.369 0.000 1.126 7 S CA -0.470 57.928 58.200 0.329 0.000 0.881 7 S CB 1.379 64.696 63.200 0.195 0.000 1.132 7 S HN 0.861 nan 8.310 nan 0.000 0.492 8 D N 0.045 120.627 120.400 0.304 0.000 2.530 8 D HA 0.246 4.886 4.640 0.001 0.000 0.282 8 D C 0.714 177.089 176.300 0.126 0.000 1.204 8 D CA -0.342 53.771 54.000 0.188 0.000 1.093 8 D CB -0.294 40.628 40.800 0.203 0.000 1.154 8 D HN 0.532 nan 8.370 nan 0.000 0.593 9 D N -0.698 119.754 120.400 0.087 0.000 2.218 9 D HA -0.180 4.461 4.640 0.001 0.000 0.204 9 D C 0.492 176.830 176.300 0.064 0.000 0.976 9 D CA 0.932 54.970 54.000 0.064 0.000 0.853 9 D CB -0.121 40.707 40.800 0.046 0.000 0.939 9 D HN 0.594 nan 8.370 nan 0.000 0.481 10 E N -0.087 120.159 120.200 0.076 0.000 2.496 10 E HA 0.313 4.663 4.350 0.001 0.000 0.200 10 E C 0.713 177.348 176.600 0.058 0.000 1.016 10 E CA -0.145 56.291 56.400 0.059 0.000 0.962 10 E CB 0.667 30.401 29.700 0.057 0.000 1.071 10 E HN 0.269 nan 8.360 nan 0.000 0.457 11 G N 2.178 111.022 108.800 0.073 0.000 2.258 11 G HA2 -0.339 3.621 3.960 0.001 0.000 0.274 11 G HA3 -0.339 3.621 3.960 0.001 0.000 0.274 11 G C -0.217 174.711 174.900 0.047 0.000 1.021 11 G CA 0.373 45.511 45.100 0.063 0.000 0.798 11 G HN 0.353 nan 8.290 nan 0.000 0.507 12 N N 0.283 119.019 118.700 0.061 0.000 2.479 12 N HA 0.397 5.137 4.740 0.001 0.000 0.257 12 N C 0.406 175.864 175.510 -0.087 0.000 1.232 12 N CA 0.444 53.473 53.050 -0.034 0.000 0.920 12 N CB 0.512 38.962 38.487 -0.062 0.000 1.105 12 N HN 0.127 nan 8.380 nan 0.000 0.444 13 T N 2.048 116.456 114.554 -0.244 0.000 2.794 13 T HA 0.173 4.524 4.350 0.001 0.000 0.296 13 T C -0.808 173.540 174.700 -0.586 0.000 0.949 13 T CA 0.235 62.202 62.100 -0.221 0.000 1.101 13 T CB -0.080 68.764 68.868 -0.041 0.000 0.905 13 T HN 0.256 nan 8.240 nan 0.000 0.516 14 Y N 2.561 122.684 120.300 -0.295 0.000 2.338 14 Y HA 0.606 5.156 4.550 0.000 0.000 0.333 14 Y C -0.495 175.180 175.900 -0.375 0.000 0.968 14 Y CA -1.257 56.552 58.100 -0.485 0.000 1.123 14 Y CB 1.493 39.398 38.460 -0.924 0.000 1.165 14 Y HN 0.693 nan 8.280 nan 0.000 0.452 15 F N 1.883 121.733 119.950 -0.165 0.000 2.596 15 F HA 0.859 5.386 4.527 0.000 0.000 0.311 15 F C -0.579 175.203 175.800 -0.031 0.000 1.116 15 F CA -0.490 57.484 58.000 -0.043 0.000 0.957 15 F CB 1.970 40.989 39.000 0.031 0.000 1.250 15 F HN 0.557 nan 8.300 nan 0.000 0.444 16 G N 3.775 112.448 108.800 -0.211 0.000 2.720 16 G HA2 0.648 4.608 3.960 0.001 0.000 0.295 16 G HA3 0.648 4.608 3.960 0.001 0.000 0.295 16 G C -2.399 172.323 174.900 -0.297 0.000 1.437 16 G CA -1.102 43.873 45.100 -0.208 0.000 0.886 16 G HN 0.909 nan 8.290 nan 0.000 0.509 17 R N -0.410 119.995 120.500 -0.159 0.000 2.604 17 R HA 0.434 4.774 4.340 0.001 0.000 0.270 17 R C -1.326 174.902 176.300 -0.120 0.000 1.052 17 R CA -0.885 55.133 56.100 -0.136 0.000 0.902 17 R CB 0.346 30.632 30.300 -0.023 0.000 1.233 17 R HN 0.470 nan 8.270 nan 0.000 0.455 18 N N 1.633 120.241 118.700 -0.154 0.000 2.499 18 N HA 0.342 5.082 4.740 0.001 0.000 0.281 18 N C -1.111 174.239 175.510 -0.265 0.000 1.098 18 N CA -0.681 52.266 53.050 -0.172 0.000 0.979 18 N CB 1.157 39.576 38.487 -0.113 0.000 1.121 18 N HN 0.456 nan 8.380 nan 0.000 0.466 19 L N 2.682 123.603 121.223 -0.503 0.000 2.276 19 L HA 0.342 4.683 4.340 0.001 0.000 0.286 19 L C -1.234 175.457 176.870 -0.299 0.000 1.024 19 L CA -0.427 54.052 54.840 -0.602 0.000 0.826 19 L CB 0.629 41.879 42.059 -1.349 0.000 1.211 19 L HN 0.471 nan 8.230 nan 0.000 0.422 20 D N 6.054 126.395 120.400 -0.097 0.000 2.425 20 D HA 0.390 5.031 4.640 0.001 0.000 0.240 20 D C -1.125 175.336 176.300 0.268 0.000 1.080 20 D CA 0.069 54.104 54.000 0.059 0.000 0.836 20 D CB 1.439 42.276 40.800 0.061 0.000 1.125 20 D HN 0.511 nan 8.370 nan 0.000 0.525 21 W N 0.572 121.842 121.300 -0.051 0.000 2.895 21 W HA -0.005 4.655 4.660 0.000 0.000 0.377 21 W C 0.675 177.212 176.519 0.029 0.000 1.191 21 W CA -0.555 56.782 57.345 -0.013 0.000 1.179 21 W CB 1.170 30.613 29.460 -0.028 0.000 1.469 21 W HN 0.256 nan 8.180 nan 0.000 0.577 22 S N 0.721 116.292 115.700 -0.214 0.000 2.402 22 S HA 0.017 4.487 4.470 0.001 0.000 0.229 22 S C 0.062 174.827 174.600 0.275 0.000 1.021 22 S CA 1.151 59.330 58.200 -0.035 0.000 0.974 22 S CB 0.426 63.538 63.200 -0.146 0.000 0.800 22 S HN 0.407 nan 8.310 nan 0.000 0.484 23 F N 0.681 120.775 119.950 0.240 0.000 2.744 23 F HA 0.523 5.050 4.527 0.000 0.000 0.311 23 F C -1.684 174.291 175.800 0.292 0.000 1.144 23 F CA -0.278 57.856 58.000 0.223 0.000 0.938 23 F CB 1.222 40.322 39.000 0.168 0.000 1.292 23 F HN 0.156 nan 8.300 nan 0.000 0.444 24 S N 2.567 117.939 115.700 -0.546 0.000 2.547 24 S HA 0.768 5.239 4.470 0.001 0.000 0.270 24 S C -2.192 172.091 174.600 -0.528 0.000 1.150 24 S CA -0.661 57.360 58.200 -0.299 0.000 0.850 24 S CB 2.123 65.301 63.200 -0.036 0.000 1.118 24 S HN 1.093 nan 8.310 nan 0.000 0.461 25 Y N 0.150 120.262 120.300 -0.313 0.000 2.519 25 Y HA 0.596 5.146 4.550 0.001 0.000 0.336 25 Y C 0.732 176.603 175.900 -0.047 0.000 1.089 25 Y CA 0.539 58.516 58.100 -0.206 0.000 1.025 25 Y CB 1.646 40.022 38.460 -0.141 0.000 1.318 25 Y HN 1.670 nan 8.280 nan 0.000 0.452 26 G N 2.694 111.152 108.800 -0.570 0.000 2.241 26 G HA2 -0.238 3.722 3.960 0.001 0.000 0.244 26 G HA3 -0.238 3.722 3.960 0.001 0.000 0.244 26 G C 0.113 174.878 174.900 -0.225 0.000 0.998 26 G CA 0.244 45.127 45.100 -0.361 0.000 0.621 26 G HN 0.832 nan 8.290 nan 0.000 0.519 27 E N 1.062 121.182 120.200 -0.134 0.000 2.422 27 E HA 0.530 4.880 4.350 0.001 0.000 0.260 27 E C -0.445 176.021 176.600 -0.223 0.000 1.108 27 E CA 0.873 57.198 56.400 -0.125 0.000 0.943 27 E CB 1.007 30.819 29.700 0.186 0.000 0.961 27 E HN 0.277 nan 8.360 nan 0.000 0.443 28 T N 1.808 116.193 114.554 -0.282 0.000 3.087 28 T HA 0.214 4.564 4.350 0.001 0.000 0.351 28 T C -0.365 174.121 174.700 -0.357 0.000 1.520 28 T CA -0.767 61.149 62.100 -0.307 0.000 1.111 28 T CB 0.716 69.419 68.868 -0.274 0.000 1.353 28 T HN 0.387 nan 8.240 nan 0.000 0.481 29 I N 3.241 123.557 120.570 -0.424 0.000 2.906 29 I HA 0.070 4.241 4.170 0.001 0.000 0.301 29 I C -0.148 175.711 176.117 -0.431 0.000 1.221 29 I CA 0.405 61.401 61.300 -0.506 0.000 1.435 29 I CB -0.124 37.361 38.000 -0.857 0.000 1.345 29 I HN 0.433 nan 8.210 nan 0.000 0.558 30 L N 8.602 129.596 121.223 -0.380 0.000 2.482 30 L HA 0.442 4.782 4.340 0.001 0.000 0.269 30 L C -0.814 175.888 176.870 -0.280 0.000 0.967 30 L CA -0.376 54.251 54.840 -0.355 0.000 0.851 30 L CB 1.817 43.617 42.059 -0.432 0.000 1.242 30 L HN 0.212 nan 8.230 nan 0.000 0.404 31 V N 3.669 123.370 119.914 -0.355 0.000 2.407 31 V HA 0.498 4.619 4.120 0.001 0.000 0.278 31 V C 0.216 176.160 176.094 -0.250 0.000 1.037 31 V CA -0.334 61.773 62.300 -0.322 0.000 0.900 31 V CB 1.499 33.034 31.823 -0.479 0.000 0.983 31 V HN 0.820 nan 8.190 nan 0.000 0.459 32 T N 7.945 122.387 114.554 -0.186 0.000 2.929 32 T HA 0.332 4.683 4.350 0.001 0.000 0.331 32 T C -2.384 172.237 174.700 -0.132 0.000 1.120 32 T CA -1.012 60.949 62.100 -0.232 0.000 0.973 32 T CB 1.016 69.737 68.868 -0.244 0.000 1.036 32 T HN 0.507 nan 8.240 nan 0.000 0.502 33 P HA 0.244 nan 4.420 nan 0.000 0.274 33 P C 0.715 178.032 177.300 0.028 0.000 1.237 33 P CA -0.632 62.462 63.100 -0.010 0.000 0.793 33 P CB 1.273 32.987 31.700 0.025 0.000 0.977 34 R N 1.323 121.831 120.500 0.013 0.000 2.139 34 R HA -0.108 4.233 4.340 0.001 0.000 0.243 34 R C 2.266 178.604 176.300 0.064 0.000 1.145 34 R CA 1.857 57.969 56.100 0.020 0.000 0.976 34 R CB -1.379 28.919 30.300 -0.002 0.000 0.866 34 R HN 0.620 nan 8.270 nan 0.000 0.449 35 G N 0.546 109.390 108.800 0.073 0.000 2.598 35 G HA2 -0.233 3.728 3.960 0.001 0.000 0.215 35 G HA3 -0.233 3.728 3.960 0.001 0.000 0.215 35 G C 0.211 175.187 174.900 0.128 0.000 1.131 35 G CA -0.288 44.861 45.100 0.083 0.000 0.785 35 G HN 0.308 nan 8.290 nan 0.000 0.539 36 Y N 1.624 121.943 120.300 0.031 0.000 2.544 36 Y HA 0.324 4.875 4.550 0.001 0.000 0.330 36 Y C 0.371 176.334 175.900 0.105 0.000 1.136 36 Y CA -1.278 56.853 58.100 0.052 0.000 1.417 36 Y CB 0.169 38.639 38.460 0.016 0.000 1.229 36 Y HN 0.208 nan 8.280 nan 0.000 0.532 37 H N 6.409 125.187 119.070 -0.487 0.000 2.620 37 H HA 0.195 4.752 4.556 0.001 0.000 0.313 37 H C -1.883 173.061 175.328 -0.641 0.000 1.075 37 H CA -0.300 55.506 56.048 -0.403 0.000 1.397 37 H CB 0.157 29.764 29.762 -0.259 0.000 1.446 37 H HN 0.660 nan 8.280 nan 0.000 0.493 38 Y N 4.365 124.106 120.300 -0.931 0.000 2.345 38 Y HA 0.243 4.794 4.550 0.001 0.000 0.331 38 Y C -1.083 174.476 175.900 -0.568 0.000 0.959 38 Y CA -1.452 56.314 58.100 -0.557 0.000 1.204 38 Y CB 0.702 39.169 38.460 0.012 0.000 1.135 38 Y HN 0.695 nan 8.280 nan 0.000 0.477 39 D N 3.656 123.363 120.400 -1.156 0.000 2.380 39 D HA 0.166 4.806 4.640 0.001 0.000 0.230 39 D C -0.107 175.610 176.300 -0.971 0.000 1.154 39 D CA -0.043 53.468 54.000 -0.814 0.000 0.859 39 D CB 0.705 41.260 40.800 -0.409 0.000 1.045 39 D HN 0.530 nan 8.370 nan 0.000 0.495 40 T N -1.286 112.865 114.554 -0.671 0.000 2.901 40 T HA 0.100 4.450 4.350 0.001 0.000 0.301 40 T C 1.552 176.099 174.700 -0.255 0.000 1.012 40 T CA -0.864 61.006 62.100 -0.384 0.000 1.135 40 T CB 1.175 70.016 68.868 -0.044 0.000 0.936 40 T HN 0.062 nan 8.240 nan 0.000 0.539 41 V N 2.018 121.800 119.914 -0.221 0.000 2.252 41 V HA -0.136 3.985 4.120 0.001 0.000 0.249 41 V C 1.412 177.150 176.094 -0.593 0.000 1.056 41 V CA 1.813 63.863 62.300 -0.417 0.000 1.022 41 V CB -0.820 30.701 31.823 -0.503 0.000 0.641 41 V HN 0.954 nan 8.190 nan 0.000 0.445 42 F N 0.180 120.066 119.950 -0.107 0.000 2.925 42 F HA 0.560 5.087 4.527 0.001 0.000 0.302 42 F C 1.449 177.200 175.800 -0.082 0.000 1.189 42 F CA 0.232 58.179 58.000 -0.088 0.000 1.346 42 F CB -0.112 38.826 39.000 -0.103 0.000 0.954 42 F HN 0.205 nan 8.300 nan 0.000 0.506 43 G N 0.953 109.766 108.800 0.021 0.000 2.283 43 G HA2 -0.187 3.773 3.960 0.001 0.000 0.280 43 G HA3 -0.187 3.773 3.960 0.001 0.000 0.280 43 G C 0.549 175.479 174.900 0.051 0.000 1.029 43 G CA 0.040 45.152 45.100 0.019 0.000 0.840 43 G HN 0.763 nan 8.290 nan 0.000 0.505 44 A N -0.576 122.270 122.820 0.043 0.000 2.466 44 A HA 0.665 4.986 4.320 0.001 0.000 0.238 44 A C 1.390 179.092 177.584 0.196 0.000 1.074 44 A CA 1.086 53.164 52.037 0.069 0.000 0.774 44 A CB 0.356 19.270 19.000 -0.144 0.000 1.015 44 A HN 1.710 nan 8.150 nan 0.000 0.498 45 G N -0.666 108.302 108.800 0.280 0.000 2.509 45 G HA2 0.685 4.646 3.960 0.001 0.000 0.269 45 G HA3 0.685 4.646 3.960 0.001 0.000 0.269 45 G C 0.227 175.309 174.900 0.303 0.000 1.416 45 G CA -0.240 45.005 45.100 0.241 0.000 1.052 45 G HN 1.960 nan 8.290 nan 0.000 0.542 46 G N -1.713 107.149 108.800 0.104 0.000 2.361 46 G HA2 0.377 4.337 3.960 0.001 0.000 0.299 46 G HA3 0.377 4.337 3.960 0.001 0.000 0.299 46 G C -0.901 173.932 174.900 -0.111 0.000 1.544 46 G CA -0.964 44.090 45.100 -0.077 0.000 0.860 46 G HN 0.545 nan 8.290 nan 0.000 0.610 47 K N 0.502 120.771 120.400 -0.219 0.000 2.550 47 K HA 0.217 4.537 4.320 0.001 0.000 0.280 47 K C 1.734 178.287 176.600 -0.079 0.000 0.987 47 K CA 0.557 56.749 56.287 -0.158 0.000 1.048 47 K CB 1.027 33.406 32.500 -0.201 0.000 0.879 47 K HN 0.745 nan 8.250 nan 0.000 0.491 48 A N 4.683 127.475 122.820 -0.047 0.000 1.917 48 A HA -0.194 4.126 4.320 0.001 0.000 0.219 48 A C 0.371 177.943 177.584 -0.020 0.000 1.182 48 A CA 1.516 53.540 52.037 -0.021 0.000 0.633 48 A CB -0.065 18.926 19.000 -0.016 0.000 0.819 48 A HN 0.664 nan 8.150 nan 0.000 0.448 49 K N 0.816 121.194 120.400 -0.037 0.000 2.419 49 K HA 0.325 4.645 4.320 0.001 0.000 0.244 49 K C -2.871 173.695 176.600 -0.057 0.000 1.045 49 K CA -2.081 54.188 56.287 -0.031 0.000 1.004 49 K CB 1.404 33.893 32.500 -0.020 0.000 1.376 49 K HN 0.234 nan 8.250 nan 0.000 0.460 50 P HA -0.048 nan 4.420 nan 0.000 0.266 50 P C -0.759 176.468 177.300 -0.122 0.000 1.195 50 P CA -0.240 62.802 63.100 -0.097 0.000 0.768 50 P CB 0.523 32.194 31.700 -0.049 0.000 0.838 51 N N 0.716 119.298 118.700 -0.197 0.000 2.458 51 N HA 0.147 4.887 4.740 0.001 0.000 0.258 51 N C 0.438 175.814 175.510 -0.224 0.000 1.219 51 N CA 0.147 53.031 53.050 -0.277 0.000 0.902 51 N CB 0.029 38.292 38.487 -0.373 0.000 1.076 51 N HN 0.462 nan 8.380 nan 0.000 0.455 52 A N 1.434 124.126 122.820 -0.214 0.000 2.498 52 A HA 0.335 4.655 4.320 0.001 0.000 0.239 52 A C 0.316 177.761 177.584 -0.231 0.000 1.068 52 A CA -0.213 51.723 52.037 -0.168 0.000 0.766 52 A CB 0.269 19.202 19.000 -0.112 0.000 1.003 52 A HN 0.540 nan 8.150 nan 0.000 0.497 53 V N 3.461 123.240 119.914 -0.226 0.000 2.888 53 V HA 0.813 4.934 4.120 0.001 0.000 0.309 53 V C -0.880 175.025 176.094 -0.315 0.000 1.114 53 V CA -0.739 61.369 62.300 -0.320 0.000 0.940 53 V CB 1.678 33.261 31.823 -0.401 0.000 1.021 53 V HN 1.010 nan 8.190 nan 0.000 0.426 54 I N 4.228 124.533 120.570 -0.441 0.000 2.769 54 I HA 0.981 5.152 4.170 0.001 0.000 0.298 54 I C 0.045 175.633 176.117 -0.882 0.000 1.128 54 I CA 0.221 61.230 61.300 -0.484 0.000 1.031 54 I CB 2.166 39.975 38.000 -0.317 0.000 1.235 54 I HN 1.120 nan 8.210 nan 0.000 0.423 55 G N 4.611 112.907 108.800 -0.841 0.000 2.490 55 G HA2 0.497 4.458 3.960 0.001 0.000 0.308 55 G HA3 0.497 4.458 3.960 0.001 0.000 0.308 55 G C -2.146 172.515 174.900 -0.398 0.000 1.286 55 G CA -0.459 44.073 45.100 -0.947 0.000 0.825 55 G HN 0.445 nan 8.290 nan 0.000 0.479 56 V N 0.337 120.218 119.914 -0.055 0.000 2.495 56 V HA 0.934 5.054 4.120 0.001 0.000 0.298 56 V C 0.724 176.761 176.094 -0.096 0.000 1.031 56 V CA 0.712 62.985 62.300 -0.046 0.000 0.871 56 V CB 0.901 32.732 31.823 0.013 0.000 0.988 56 V HN 1.826 nan 8.190 nan 0.000 0.432 57 G N 2.947 111.502 108.800 -0.409 0.000 2.427 57 G HA2 0.648 4.608 3.960 0.001 0.000 0.306 57 G HA3 0.648 4.608 3.960 0.001 0.000 0.306 57 G C -1.389 173.132 174.900 -0.632 0.000 1.280 57 G CA 0.167 44.799 45.100 -0.781 0.000 0.837 57 G HN 1.231 nan 8.290 nan 0.000 0.482 58 V N -2.079 117.472 119.914 -0.605 0.000 2.914 58 V HA 0.878 4.999 4.120 0.001 0.000 0.314 58 V C 0.141 176.013 176.094 -0.371 0.000 1.084 58 V CA -0.762 61.302 62.300 -0.393 0.000 0.963 58 V CB 1.322 32.981 31.823 -0.274 0.000 1.025 58 V HN 1.814 nan 8.190 nan 0.000 0.432 59 V N 1.164 120.908 119.914 -0.283 0.000 2.350 59 V HA 0.685 4.805 4.120 0.001 0.000 0.276 59 V C -0.287 175.705 176.094 -0.171 0.000 1.028 59 V CA -0.421 61.734 62.300 -0.241 0.000 0.860 59 V CB 1.050 32.746 31.823 -0.212 0.000 0.990 59 V HN 0.998 nan 8.190 nan 0.000 0.453 60 M N 5.699 125.197 119.600 -0.169 0.000 2.114 60 M HA 0.672 5.153 4.480 0.001 0.000 0.332 60 M C 0.518 176.752 176.300 -0.110 0.000 1.014 60 M CA 0.078 55.290 55.300 -0.146 0.000 0.956 60 M CB 1.505 33.996 32.600 -0.182 0.000 1.551 60 M HN 1.473 nan 8.290 nan 0.000 0.427 61 A N 3.593 126.371 122.820 -0.070 0.000 2.914 61 A HA -0.166 4.155 4.320 0.001 0.000 0.280 61 A C 0.449 178.040 177.584 0.011 0.000 1.447 61 A CA 0.935 52.952 52.037 -0.034 0.000 0.759 61 A CB -2.276 16.697 19.000 -0.045 0.000 1.034 61 A HN 1.080 nan 8.150 nan 0.000 0.529 62 D N -1.999 118.407 120.400 0.009 0.000 2.701 62 D HA -0.210 4.431 4.640 0.001 0.000 0.235 62 D C 0.175 176.563 176.300 0.147 0.000 1.155 62 D CA 2.275 56.314 54.000 0.066 0.000 0.649 62 D CB -0.834 40.025 40.800 0.098 0.000 1.050 62 D HN 1.049 nan 8.370 nan 0.000 0.425 63 R N 0.006 120.540 120.500 0.056 0.000 2.744 63 R HA 0.632 4.972 4.340 0.001 0.000 0.279 63 R C -2.561 173.649 176.300 -0.151 0.000 0.977 63 R CA -1.848 54.302 56.100 0.084 0.000 0.906 63 R CB 1.958 32.412 30.300 0.257 0.000 1.197 63 R HN -0.019 nan 8.270 nan 0.000 0.463 64 P HA 0.203 nan 4.420 nan 0.000 0.292 64 P C -0.762 176.257 177.300 -0.468 0.000 1.326 64 P CA -0.306 62.450 63.100 -0.575 0.000 0.787 64 P CB 0.994 32.184 31.700 -0.849 0.000 0.903 65 M N 4.406 123.753 119.600 -0.422 0.000 2.206 65 M HA 0.261 4.741 4.480 0.001 0.000 0.353 65 M C -0.622 175.474 176.300 -0.340 0.000 1.242 65 M CA -0.494 54.676 55.300 -0.217 0.000 1.179 65 M CB -0.489 31.997 32.600 -0.189 0.000 1.374 65 M HN 0.267 nan 8.290 nan 0.000 0.427 66 Y N 1.739 121.973 120.300 -0.110 0.000 2.327 66 Y HA 0.243 4.794 4.550 0.000 0.000 0.336 66 Y C 0.922 176.856 175.900 0.057 0.000 1.035 66 Y CA -0.160 57.852 58.100 -0.146 0.000 1.165 66 Y CB 0.696 39.095 38.460 -0.102 0.000 1.181 66 Y HN 0.452 nan 8.280 nan 0.000 0.494 67 F N 0.694 120.826 119.950 0.304 0.000 2.113 67 F HA -0.123 4.404 4.527 0.000 0.000 0.297 67 F C 0.836 176.832 175.800 0.326 0.000 1.103 67 F CA 0.969 59.148 58.000 0.298 0.000 1.248 67 F CB -0.224 38.991 39.000 0.359 0.000 0.999 67 F HN 0.429 nan 8.300 nan 0.000 0.475 68 D N -1.513 119.199 120.400 0.520 0.000 2.661 68 D HA 0.462 5.102 4.640 0.001 0.000 0.228 68 D C -1.178 175.169 176.300 0.078 0.000 1.210 68 D CA -0.618 53.613 54.000 0.385 0.000 0.826 68 D CB 2.449 43.579 40.800 0.549 0.000 1.542 68 D HN 0.227 nan 8.370 nan 0.000 0.447 69 C N -1.101 118.102 119.300 -0.160 0.000 3.307 69 C HA 0.967 5.428 4.460 0.001 0.000 0.333 69 C C -1.347 173.338 174.990 -0.509 0.000 1.291 69 C CA -0.602 58.045 59.018 -0.618 0.000 1.273 69 C CB 0.987 27.883 27.740 -1.405 0.000 1.580 69 C HN 1.064 nan 8.230 nan 0.000 0.481 70 A N 1.804 124.277 122.820 -0.578 0.000 2.475 70 A HA 0.916 5.236 4.320 0.001 0.000 0.301 70 A C -0.643 176.546 177.584 -0.658 0.000 1.059 70 A CA -0.332 51.260 52.037 -0.742 0.000 0.710 70 A CB 1.373 19.645 19.000 -1.212 0.000 1.288 70 A HN 1.566 nan 8.150 nan 0.000 0.408 71 N N -0.270 118.063 118.700 -0.613 0.000 2.478 71 N HA 0.270 5.010 4.740 0.001 0.000 0.275 71 N C 0.463 175.786 175.510 -0.310 0.000 1.221 71 N CA -0.096 52.695 53.050 -0.433 0.000 0.979 71 N CB 0.404 38.654 38.487 -0.395 0.000 1.202 71 N HN 0.733 nan 8.380 nan 0.000 0.564 72 E N -1.472 118.556 120.200 -0.287 0.000 2.478 72 E HA -0.161 4.189 4.350 0.001 0.000 0.198 72 E C -0.111 176.488 176.600 -0.000 0.000 1.046 72 E CA 0.932 57.246 56.400 -0.143 0.000 0.870 72 E CB -0.593 28.997 29.700 -0.183 0.000 0.818 72 E HN 0.742 nan 8.360 nan 0.000 0.527 73 H N -0.344 118.701 119.070 -0.043 0.000 2.487 73 H HA 0.318 4.875 4.556 0.001 0.000 0.290 73 H C 0.625 175.944 175.328 -0.015 0.000 1.081 73 H CA -0.349 55.681 56.048 -0.029 0.000 1.116 73 H CB 1.102 30.830 29.762 -0.057 0.000 1.560 73 H HN 0.365 nan 8.280 nan 0.000 0.548 74 G N 1.266 110.151 108.800 0.142 0.000 2.157 74 G HA2 -0.275 3.686 3.960 0.001 0.000 0.248 74 G HA3 -0.275 3.686 3.960 0.001 0.000 0.248 74 G C -0.149 174.770 174.900 0.031 0.000 0.979 74 G CA -0.009 45.215 45.100 0.207 0.000 0.650 74 G HN 0.309 nan 8.290 nan 0.000 0.529 75 L N 0.919 122.042 121.223 -0.167 0.000 2.309 75 L HA 0.886 5.226 4.340 0.001 0.000 0.282 75 L C 0.181 176.739 176.870 -0.520 0.000 1.036 75 L CA 0.173 54.844 54.840 -0.281 0.000 0.806 75 L CB 1.541 43.474 42.059 -0.209 0.000 1.220 75 L HN 0.878 nan 8.230 nan 0.000 0.429 76 A N 5.970 128.405 122.820 -0.641 0.000 2.435 76 A HA 0.802 5.122 4.320 0.001 0.000 0.304 76 A C -1.421 175.581 177.584 -0.971 0.000 1.064 76 A CA -0.524 50.907 52.037 -1.010 0.000 0.727 76 A CB 1.323 19.406 19.000 -1.529 0.000 1.284 76 A HN 0.833 nan 8.150 nan 0.000 0.415 77 I N 0.835 120.995 120.570 -0.684 0.000 2.607 77 I HA 0.754 4.924 4.170 0.001 0.000 0.290 77 I C -0.554 175.680 176.117 0.196 0.000 1.129 77 I CA -0.520 60.662 61.300 -0.198 0.000 1.042 77 I CB 1.875 39.748 38.000 -0.211 0.000 1.242 77 I HN 0.933 nan 8.210 nan 0.000 0.421 78 A N 4.902 128.052 122.820 0.550 0.000 2.371 78 A HA 0.851 5.172 4.320 0.001 0.000 0.311 78 A C -0.406 177.467 177.584 0.482 0.000 1.068 78 A CA -0.398 51.966 52.037 0.546 0.000 0.744 78 A CB 1.471 20.816 19.000 0.574 0.000 1.239 78 A HN 0.879 nan 8.150 nan 0.000 0.435 79 G N 1.093 110.138 108.800 0.408 0.000 2.348 79 G HA2 0.579 4.540 3.960 0.001 0.000 0.312 79 G HA3 0.579 4.540 3.960 0.001 0.000 0.312 79 G C -0.574 174.329 174.900 0.006 0.000 1.126 79 G CA -0.425 44.719 45.100 0.073 0.000 0.865 79 G HN 0.636 nan 8.290 nan 0.000 0.474 80 L N 1.238 122.407 121.223 -0.091 0.000 2.341 80 L HA 0.405 4.745 4.340 0.001 0.000 0.267 80 L C 0.229 177.164 176.870 0.109 0.000 1.009 80 L CA -1.017 53.848 54.840 0.041 0.000 0.819 80 L CB 2.150 44.255 42.059 0.077 0.000 1.323 80 L HN 0.547 nan 8.230 nan 0.000 0.425 81 N N 0.832 119.601 118.700 0.115 0.000 2.492 81 N HA 0.136 4.877 4.740 0.001 0.000 0.262 81 N C -0.860 174.786 175.510 0.227 0.000 1.202 81 N CA 0.264 53.398 53.050 0.141 0.000 0.926 81 N CB 0.708 39.284 38.487 0.148 0.000 1.078 81 N HN 0.525 nan 8.380 nan 0.000 0.454 82 F N 3.490 123.417 119.950 -0.038 0.000 2.656 82 F HA 0.274 4.802 4.527 0.001 0.000 0.363 82 F C -2.275 173.560 175.800 0.058 0.000 1.313 82 F CA -1.204 56.726 58.000 -0.117 0.000 1.089 82 F CB 0.985 39.792 39.000 -0.322 0.000 1.247 82 F HN 0.371 nan 8.300 nan 0.000 0.509 83 P HA 0.212 nan 4.420 nan 0.000 0.269 83 P C 0.816 178.096 177.300 -0.034 0.000 1.215 83 P CA 1.608 64.734 63.100 0.043 0.000 0.780 83 P CB 1.253 33.007 31.700 0.090 0.000 0.898 84 G N 1.020 109.734 108.800 -0.143 0.000 2.217 84 G HA2 -0.312 3.648 3.960 0.001 0.000 0.246 84 G HA3 -0.312 3.648 3.960 0.001 0.000 0.246 84 G C 0.415 174.818 174.900 -0.828 0.000 0.990 84 G CA 0.298 45.174 45.100 -0.372 0.000 0.627 84 G HN 0.533 nan 8.290 nan 0.000 0.522 85 Y N 0.166 120.166 120.300 -0.501 0.000 2.921 85 Y HA 0.661 5.212 4.550 0.001 0.000 0.246 85 Y C 2.032 177.703 175.900 -0.381 0.000 1.030 85 Y CA 0.311 58.015 58.100 -0.661 0.000 1.338 85 Y CB -0.223 37.322 38.460 -1.524 0.000 1.493 85 Y HN 0.525 nan 8.280 nan 0.000 0.452 86 A N 0.995 123.730 122.820 -0.141 0.000 2.546 86 A HA 0.389 4.709 4.320 0.001 0.000 0.243 86 A C 0.237 177.726 177.584 -0.158 0.000 1.063 86 A CA 0.849 52.892 52.037 0.010 0.000 0.757 86 A CB -0.109 19.053 19.000 0.269 0.000 0.991 86 A HN 0.182 nan 8.150 nan 0.000 0.503 87 S N 1.535 116.965 115.700 -0.450 0.000 2.626 87 S HA 0.661 5.132 4.470 0.001 0.000 0.275 87 S C -1.317 172.976 174.600 -0.512 0.000 1.175 87 S CA -0.519 57.503 58.200 -0.297 0.000 0.982 87 S CB 0.189 63.297 63.200 -0.154 0.000 1.093 87 S HN 0.525 nan 8.310 nan 0.000 0.472 88 F N 2.905 122.847 119.950 -0.014 0.000 2.546 88 F HA 0.577 5.105 4.527 0.001 0.000 0.320 88 F C 0.487 176.046 175.800 -0.402 0.000 1.076 88 F CA -1.082 56.850 58.000 -0.114 0.000 0.928 88 F CB 1.562 40.546 39.000 -0.028 0.000 1.189 88 F HN 0.419 nan 8.300 nan 0.000 0.465 89 V N -0.920 118.897 119.914 -0.162 0.000 2.963 89 V HA 0.134 4.254 4.120 0.001 0.000 0.306 89 V C -0.057 175.793 176.094 -0.406 0.000 1.077 89 V CA 0.050 62.161 62.300 -0.315 0.000 1.124 89 V CB 0.597 32.323 31.823 -0.162 0.000 0.987 89 V HN 0.922 nan 8.190 nan 0.000 0.487 90 H N 0.675 119.764 119.070 0.031 0.000 2.652 90 H HA 0.407 4.963 4.556 0.001 0.000 0.274 90 H C -0.155 175.167 175.328 -0.011 0.000 1.021 90 H CA -0.109 55.956 56.048 0.028 0.000 1.187 90 H CB 0.501 30.299 29.762 0.060 0.000 1.505 90 H HN 0.698 nan 8.280 nan 0.000 0.530 91 E N 1.997 122.192 120.200 -0.009 0.000 2.222 91 E HA 0.224 4.574 4.350 0.001 0.000 0.267 91 E C -2.557 173.925 176.600 -0.197 0.000 0.884 91 E CA -2.352 54.014 56.400 -0.057 0.000 0.764 91 E CB 1.898 31.595 29.700 -0.005 0.000 1.169 91 E HN 0.078 nan 8.360 nan 0.000 0.413 92 P HA 0.007 nan 4.420 nan 0.000 0.266 92 P C -0.168 177.034 177.300 -0.164 0.000 1.193 92 P CA -0.111 62.786 63.100 -0.337 0.000 0.770 92 P CB 0.607 32.160 31.700 -0.246 0.000 0.836 93 V N 3.012 122.832 119.914 -0.157 0.000 2.394 93 V HA 0.137 4.258 4.120 0.001 0.000 0.282 93 V C 0.853 176.909 176.094 -0.064 0.000 1.031 93 V CA -0.618 61.626 62.300 -0.094 0.000 0.881 93 V CB 0.909 32.677 31.823 -0.093 0.000 0.982 93 V HN 0.603 nan 8.190 nan 0.000 0.451 94 E N 3.719 123.896 120.200 -0.037 0.000 2.417 94 E HA 0.308 4.659 4.350 0.001 0.000 0.261 94 E C 1.067 177.656 176.600 -0.018 0.000 1.000 94 E CA 0.876 57.265 56.400 -0.019 0.000 0.919 94 E CB 0.356 30.050 29.700 -0.009 0.000 0.955 94 E HN 1.072 nan 8.360 nan 0.000 0.455 95 G N 3.329 112.123 108.800 -0.009 0.000 2.137 95 G HA2 -0.252 3.708 3.960 0.001 0.000 0.237 95 G HA3 -0.252 3.708 3.960 0.001 0.000 0.237 95 G C 0.113 175.010 174.900 -0.006 0.000 1.002 95 G CA 0.449 45.548 45.100 -0.002 0.000 0.702 95 G HN 0.784 nan 8.290 nan 0.000 0.515 96 T N -2.669 111.873 114.554 -0.020 0.000 2.930 96 T HA 0.688 5.038 4.350 0.001 0.000 0.290 96 T C -0.396 174.287 174.700 -0.027 0.000 1.052 96 T CA -0.833 61.251 62.100 -0.028 0.000 1.017 96 T CB 2.435 71.266 68.868 -0.061 0.000 1.137 96 T HN 0.069 nan 8.240 nan 0.000 0.511 97 E N 2.570 122.759 120.200 -0.018 0.000 2.166 97 E HA 0.171 4.521 4.350 0.001 0.000 0.279 97 E C -0.406 176.081 176.600 -0.187 0.000 1.095 97 E CA -0.220 56.155 56.400 -0.042 0.000 0.888 97 E CB 0.387 30.132 29.700 0.076 0.000 1.041 97 E HN 0.468 nan 8.360 nan 0.000 0.414 98 N N 2.525 121.115 118.700 -0.183 0.000 2.426 98 N HA 0.217 4.957 4.740 0.001 0.000 0.257 98 N C -0.761 174.591 175.510 -0.263 0.000 1.002 98 N CA -0.248 52.648 53.050 -0.257 0.000 0.942 98 N CB 1.924 40.264 38.487 -0.246 0.000 1.112 98 N HN 0.087 nan 8.380 nan 0.000 0.499 99 V N 1.376 121.058 119.914 -0.386 0.000 2.443 99 V HA 0.417 4.537 4.120 0.001 0.000 0.293 99 V C 0.308 176.239 176.094 -0.272 0.000 1.021 99 V CA -1.197 60.854 62.300 -0.415 0.000 0.848 99 V CB 1.394 32.799 31.823 -0.697 0.000 0.998 99 V HN 0.704 nan 8.190 nan 0.000 0.424 100 A N 3.247 126.001 122.820 -0.111 0.000 2.520 100 A HA 0.316 4.636 4.320 0.001 0.000 0.245 100 A C 1.554 178.922 177.584 -0.360 0.000 1.072 100 A CA 0.607 52.532 52.037 -0.188 0.000 0.761 100 A CB 0.235 18.973 19.000 -0.436 0.000 1.004 100 A HN 0.900 nan 8.150 nan 0.000 0.499 101 T N 1.851 116.245 114.554 -0.267 0.000 2.685 101 T HA -0.236 4.114 4.350 0.001 0.000 0.268 101 T C 1.344 176.110 174.700 0.109 0.000 1.034 101 T CA 2.780 64.797 62.100 -0.138 0.000 1.149 101 T CB -0.618 68.100 68.868 -0.251 0.000 0.860 101 T HN 0.852 nan 8.240 nan 0.000 0.449 102 F N 1.969 122.020 119.950 0.169 0.000 2.558 102 F HA 0.200 4.728 4.527 0.001 0.000 0.298 102 F C 1.972 177.885 175.800 0.188 0.000 1.119 102 F CA 0.670 58.788 58.000 0.197 0.000 1.451 102 F CB -0.661 38.414 39.000 0.124 0.000 1.091 102 F HN 0.350 nan 8.300 nan 0.000 0.563 103 E N -0.591 119.453 120.200 -0.261 0.000 2.415 103 E HA -0.080 4.271 4.350 0.001 0.000 0.197 103 E C 1.827 178.495 176.600 0.112 0.000 1.007 103 E CA 0.012 56.396 56.400 -0.027 0.000 0.890 103 E CB -0.919 28.736 29.700 -0.075 0.000 0.891 103 E HN 0.304 nan 8.360 nan 0.000 0.496 104 F N 3.614 123.501 119.950 -0.106 0.000 2.085 104 F HA -0.144 4.383 4.527 0.001 0.000 0.299 104 F C -0.938 174.869 175.800 0.011 0.000 1.096 104 F CA 1.590 59.516 58.000 -0.123 0.000 1.227 104 F CB -1.210 37.502 39.000 -0.479 0.000 0.983 104 F HN 0.040 nan 8.300 nan 0.000 0.482 105 P HA -0.178 nan 4.420 nan 0.000 0.215 105 P C 2.062 179.303 177.300 -0.098 0.000 1.157 105 P CA 1.580 64.622 63.100 -0.097 0.000 0.863 105 P CB -0.233 31.562 31.700 0.158 0.000 0.787 106 L N -1.388 119.859 121.223 0.040 0.000 1.989 106 L HA -0.122 4.218 4.340 0.001 0.000 0.211 106 L C 2.278 179.112 176.870 -0.059 0.000 1.071 106 L CA 1.763 56.589 54.840 -0.023 0.000 0.749 106 L CB -1.598 40.420 42.059 -0.068 0.000 0.890 106 L HN -0.042 nan 8.230 nan 0.000 0.431 107 W N 0.262 121.470 121.300 -0.154 0.000 2.301 107 W HA -0.336 4.324 4.660 0.001 0.000 0.325 107 W C 2.736 179.208 176.519 -0.078 0.000 1.250 107 W CA 3.707 61.009 57.345 -0.072 0.000 1.261 107 W CB -1.043 28.445 29.460 0.048 0.000 1.157 107 W HN 0.272 nan 8.180 nan 0.000 0.473 108 V N 0.319 120.207 119.914 -0.044 0.000 2.392 108 V HA -0.167 3.953 4.120 0.001 0.000 0.249 108 V C 1.908 177.896 176.094 -0.176 0.000 1.059 108 V CA 2.678 64.901 62.300 -0.129 0.000 1.051 108 V CB -1.666 29.941 31.823 -0.360 0.000 0.658 108 V HN 0.284 nan 8.190 nan 0.000 0.455 109 A N -0.490 122.166 122.820 -0.274 0.000 2.067 109 A HA 0.078 4.399 4.320 0.001 0.000 0.217 109 A C 2.407 179.792 177.584 -0.332 0.000 1.156 109 A CA 1.022 52.865 52.037 -0.323 0.000 0.683 109 A CB -0.542 18.216 19.000 -0.403 0.000 0.808 109 A HN 0.518 nan 8.150 nan 0.000 0.455 110 R N -0.299 120.005 120.500 -0.326 0.000 2.090 110 R HA -0.060 4.281 4.340 0.001 0.000 0.228 110 R C 0.824 176.875 176.300 -0.415 0.000 1.110 110 R CA 1.720 57.635 56.100 -0.308 0.000 0.973 110 R CB -0.161 30.005 30.300 -0.223 0.000 0.869 110 R HN 0.695 nan 8.270 nan 0.000 0.440 111 N N -1.876 116.428 118.700 -0.660 0.000 2.227 111 N HA 0.102 4.842 4.740 0.001 0.000 0.196 111 N C -0.851 173.872 175.510 -1.311 0.000 1.142 111 N CA -0.107 52.310 53.050 -1.056 0.000 0.887 111 N CB 0.679 38.242 38.487 -1.540 0.000 1.022 111 N HN -0.088 nan 8.380 nan 0.000 0.500 112 F N -0.489 119.265 119.950 -0.326 0.000 2.577 112 F HA 0.427 4.954 4.527 0.001 0.000 0.318 112 F C 0.299 175.998 175.800 -0.168 0.000 1.065 112 F CA -1.095 56.758 58.000 -0.245 0.000 0.929 112 F CB 1.527 40.356 39.000 -0.286 0.000 1.237 112 F HN -0.237 nan 8.300 nan 0.000 0.468 113 D N -0.351 120.109 120.400 0.101 0.000 2.449 113 D HA 0.133 4.774 4.640 0.001 0.000 0.210 113 D C -0.057 176.262 176.300 0.032 0.000 1.094 113 D CA 0.638 54.687 54.000 0.082 0.000 0.846 113 D CB 0.767 41.615 40.800 0.081 0.000 1.003 113 D HN 0.426 nan 8.370 nan 0.000 0.504 114 S N -1.776 113.931 115.700 0.012 0.000 2.588 114 S HA 0.287 4.758 4.470 0.001 0.000 0.269 114 S C 0.628 175.185 174.600 -0.071 0.000 1.157 114 S CA -0.653 57.530 58.200 -0.027 0.000 0.824 114 S CB 1.337 64.528 63.200 -0.016 0.000 1.126 114 S HN -0.233 nan 8.310 nan 0.000 0.464 115 V N 1.441 121.304 119.914 -0.085 0.000 2.427 115 V HA -0.097 4.024 4.120 0.001 0.000 0.248 115 V C 2.070 178.097 176.094 -0.111 0.000 1.051 115 V CA 2.248 64.478 62.300 -0.117 0.000 1.048 115 V CB -0.983 30.782 31.823 -0.098 0.000 0.666 115 V HN 0.908 nan 8.190 nan 0.000 0.456 116 D N 0.070 120.431 120.400 -0.065 0.000 2.116 116 D HA -0.193 4.448 4.640 0.001 0.000 0.193 116 D C 2.235 178.488 176.300 -0.078 0.000 0.998 116 D CA 1.549 55.521 54.000 -0.048 0.000 0.836 116 D CB -0.110 40.680 40.800 -0.016 0.000 0.951 116 D HN 0.551 nan 8.370 nan 0.000 0.449 117 E N -0.049 120.102 120.200 -0.081 0.000 2.028 117 E HA -0.101 4.249 4.350 0.001 0.000 0.191 117 E C 2.353 178.752 176.600 -0.334 0.000 0.988 117 E CA 0.575 56.924 56.400 -0.084 0.000 0.799 117 E CB 0.070 29.811 29.700 0.069 0.000 0.755 117 E HN 0.038 nan 8.360 nan 0.000 0.447 118 V N 1.541 121.167 119.914 -0.480 0.000 2.252 118 V HA -0.328 3.792 4.120 0.001 0.000 0.249 118 V C 2.400 178.258 176.094 -0.393 0.000 1.056 118 V CA 2.340 64.219 62.300 -0.702 0.000 1.022 118 V CB -0.570 30.981 31.823 -0.454 0.000 0.641 118 V HN 0.331 nan 8.190 nan 0.000 0.445 119 E N -0.078 119.979 120.200 -0.237 0.000 2.085 119 E HA -0.317 4.034 4.350 0.001 0.000 0.194 119 E C 2.155 178.685 176.600 -0.116 0.000 0.994 119 E CA 1.726 58.035 56.400 -0.150 0.000 0.801 119 E CB -0.111 29.510 29.700 -0.131 0.000 0.743 119 E HN 0.653 nan 8.360 nan 0.000 0.453 120 E N -0.055 120.075 120.200 -0.117 0.000 2.031 120 E HA -0.160 4.191 4.350 0.001 0.000 0.193 120 E C 1.931 178.498 176.600 -0.056 0.000 0.994 120 E CA 2.412 58.773 56.400 -0.065 0.000 0.800 120 E CB -0.513 29.161 29.700 -0.045 0.000 0.752 120 E HN 0.261 nan 8.360 nan 0.000 0.447 121 T N 0.925 115.413 114.554 -0.110 0.000 2.881 121 T HA -0.080 4.270 4.350 0.001 0.000 0.270 121 T C 1.859 176.583 174.700 0.041 0.000 1.068 121 T CA 1.074 63.162 62.100 -0.020 0.000 1.131 121 T CB -0.236 68.579 68.868 -0.087 0.000 0.871 121 T HN 0.113 nan 8.240 nan 0.000 0.479 122 L N 0.393 121.607 121.223 -0.014 0.000 2.191 122 L HA -0.031 4.309 4.340 0.001 0.000 0.212 122 L C 2.780 179.655 176.870 0.008 0.000 1.103 122 L CA 1.010 55.870 54.840 0.033 0.000 0.769 122 L CB -0.401 41.670 42.059 0.020 0.000 0.908 122 L HN 0.154 nan 8.230 nan 0.000 0.438 123 R N -0.228 120.269 120.500 -0.004 0.000 2.211 123 R HA -0.186 4.154 4.340 0.001 0.000 0.240 123 R C 0.993 177.291 176.300 -0.002 0.000 1.144 123 R CA 1.227 57.322 56.100 -0.008 0.000 0.992 123 R CB -0.226 30.071 30.300 -0.005 0.000 0.869 123 R HN 0.239 nan 8.270 nan 0.000 0.462 124 N N -0.467 118.243 118.700 0.018 0.000 2.365 124 N HA 0.085 4.826 4.740 0.001 0.000 0.257 124 N C -1.493 174.021 175.510 0.007 0.000 1.287 124 N CA -0.079 52.980 53.050 0.016 0.000 0.882 124 N CB 0.959 39.468 38.487 0.037 0.000 1.250 124 N HN -0.195 nan 8.380 nan 0.000 0.507 125 V N 0.648 120.555 119.914 -0.011 0.000 2.472 125 V HA 0.428 4.548 4.120 0.001 0.000 0.290 125 V C 0.235 176.253 176.094 -0.126 0.000 1.037 125 V CA -0.415 61.841 62.300 -0.072 0.000 0.908 125 V CB 1.607 33.398 31.823 -0.052 0.000 0.985 125 V HN 0.128 nan 8.190 nan 0.000 0.454 126 T N 6.475 120.923 114.554 -0.177 0.000 2.749 126 T HA 0.509 4.859 4.350 0.001 0.000 0.287 126 T C -0.158 174.382 174.700 -0.266 0.000 0.970 126 T CA -0.218 61.766 62.100 -0.194 0.000 0.980 126 T CB 0.528 69.283 68.868 -0.189 0.000 0.924 126 T HN 0.364 nan 8.240 nan 0.000 0.456 127 L N 4.342 125.441 121.223 -0.206 0.000 2.314 127 L HA 0.341 4.682 4.340 0.001 0.000 0.275 127 L C -0.074 176.751 176.870 -0.075 0.000 1.068 127 L CA -0.826 53.872 54.840 -0.236 0.000 0.894 127 L CB 0.580 42.543 42.059 -0.160 0.000 1.275 127 L HN 0.399 nan 8.230 nan 0.000 0.432 128 V N 1.691 121.424 119.914 -0.302 0.000 2.521 128 V HA 0.009 4.129 4.120 0.001 0.000 0.286 128 V C 0.858 176.864 176.094 -0.148 0.000 1.034 128 V CA 0.078 62.185 62.300 -0.321 0.000 1.045 128 V CB 1.227 32.683 31.823 -0.613 0.000 0.974 128 V HN 0.666 nan 8.190 nan 0.000 0.480 129 S N 4.574 120.256 115.700 -0.030 0.000 2.399 129 S HA 0.215 4.685 4.470 0.001 0.000 0.301 129 S C 0.072 174.837 174.600 0.275 0.000 1.093 129 S CA -0.520 57.715 58.200 0.059 0.000 1.077 129 S CB 0.115 63.404 63.200 0.148 0.000 0.980 129 S HN 0.787 nan 8.310 nan 0.000 0.494 130 Q N 3.806 123.769 119.800 0.272 0.000 2.307 130 Q HA 0.205 4.546 4.340 0.001 0.000 0.261 130 Q C -0.484 175.614 176.000 0.163 0.000 1.051 130 Q CA 0.051 56.015 55.803 0.268 0.000 0.911 130 Q CB 0.531 29.454 28.738 0.309 0.000 1.227 130 Q HN 0.626 nan 8.270 nan 0.000 0.418 131 I N 3.232 123.844 120.570 0.069 0.000 2.471 131 I HA -0.000 4.170 4.170 0.001 0.000 0.286 131 I C -0.177 175.950 176.117 0.016 0.000 1.079 131 I CA -0.037 61.258 61.300 -0.008 0.000 1.398 131 I CB 0.800 38.709 38.000 -0.151 0.000 1.403 131 I HN 0.224 nan 8.210 nan 0.000 0.530 132 V N 9.084 129.010 119.914 0.021 0.000 2.427 132 V HA 0.210 4.330 4.120 0.001 0.000 0.286 132 V C -1.416 174.682 176.094 0.006 0.000 1.034 132 V CA -1.167 61.142 62.300 0.014 0.000 0.893 132 V CB 1.243 33.073 31.823 0.013 0.000 0.982 132 V HN 0.644 nan 8.190 nan 0.000 0.452 133 P HA -0.096 nan 4.420 nan 0.000 0.216 133 P C 1.446 178.749 177.300 0.006 0.000 1.150 133 P CA 1.476 64.577 63.100 0.001 0.000 0.843 133 P CB 0.263 31.964 31.700 0.002 0.000 0.787 134 G N -2.019 106.786 108.800 0.008 0.000 2.744 134 G HA2 -0.030 3.930 3.960 0.001 0.000 0.211 134 G HA3 -0.030 3.930 3.960 0.001 0.000 0.211 134 G C 0.623 175.534 174.900 0.019 0.000 1.146 134 G CA 0.072 45.180 45.100 0.013 0.000 0.787 134 G HN 0.192 nan 8.290 nan 0.000 0.534 135 Q N 0.742 120.554 119.800 0.019 0.000 2.256 135 Q HA 0.332 4.672 4.340 0.001 0.000 0.257 135 Q C -0.401 175.620 176.000 0.035 0.000 0.936 135 Q CA -0.392 55.426 55.803 0.026 0.000 0.903 135 Q CB 1.767 30.515 28.738 0.017 0.000 1.263 135 Q HN 0.638 nan 8.270 nan 0.000 0.440 136 Q N 0.192 120.020 119.800 0.046 0.000 2.259 136 Q HA 0.338 4.678 4.340 0.001 0.000 0.249 136 Q C -0.555 175.487 176.000 0.069 0.000 0.914 136 Q CA -0.620 55.217 55.803 0.057 0.000 0.904 136 Q CB 0.728 29.507 28.738 0.068 0.000 1.213 136 Q HN 0.418 nan 8.270 nan 0.000 0.428 137 E N 1.182 121.433 120.200 0.085 0.000 2.360 137 E HA 0.118 4.469 4.350 0.001 0.000 0.269 137 E C -0.672 176.002 176.600 0.124 0.000 1.022 137 E CA -0.521 55.947 56.400 0.113 0.000 0.887 137 E CB 0.952 30.743 29.700 0.152 0.000 0.990 137 E HN 0.521 nan 8.360 nan 0.000 0.426 138 S N 3.532 119.304 115.700 0.120 0.000 2.498 138 S HA 0.104 4.574 4.470 0.001 0.000 0.281 138 S C -0.320 174.385 174.600 0.174 0.000 1.265 138 S CA -0.500 57.774 58.200 0.122 0.000 1.071 138 S CB -0.196 63.087 63.200 0.138 0.000 0.894 138 S HN 0.489 nan 8.310 nan 0.000 0.491 139 L N 6.935 128.276 121.223 0.197 0.000 2.433 139 L HA 0.458 4.798 4.340 0.001 0.000 0.256 139 L C -0.644 176.386 176.870 0.265 0.000 1.063 139 L CA -0.237 54.801 54.840 0.331 0.000 0.922 139 L CB 0.534 42.756 42.059 0.273 0.000 1.238 139 L HN 0.494 nan 8.230 nan 0.000 0.466 140 L N 1.067 122.401 121.223 0.186 0.000 2.304 140 L HA 0.642 4.982 4.340 0.001 0.000 0.268 140 L C -0.206 176.503 176.870 -0.268 0.000 1.010 140 L CA -0.918 53.837 54.840 -0.142 0.000 0.813 140 L CB 1.963 43.698 42.059 -0.540 0.000 1.315 140 L HN 0.526 nan 8.230 nan 0.000 0.445 141 H N -2.188 116.563 119.070 -0.532 0.000 2.834 141 H HA 0.531 5.087 4.556 0.001 0.000 0.369 141 H C -1.856 173.193 175.328 -0.466 0.000 1.174 141 H CA -1.111 54.638 56.048 -0.497 0.000 1.165 141 H CB 1.974 31.319 29.762 -0.694 0.000 1.820 141 H HN 0.387 nan 8.280 nan 0.000 0.558 142 W N 2.279 123.667 121.300 0.146 0.000 2.739 142 W HA 0.264 4.925 4.660 0.000 0.000 0.331 142 W C -1.512 175.091 176.519 0.140 0.000 1.049 142 W CA -0.974 56.498 57.345 0.211 0.000 1.234 142 W CB 2.166 31.878 29.460 0.420 0.000 1.404 142 W HN 0.420 nan 8.180 nan 0.000 0.477 143 F N 5.124 125.182 119.950 0.180 0.000 2.404 143 F HA 0.590 5.117 4.527 0.000 0.000 0.354 143 F C -0.544 175.441 175.800 0.309 0.000 1.122 143 F CA -1.220 56.857 58.000 0.127 0.000 1.080 143 F CB 0.440 39.450 39.000 0.018 0.000 1.131 143 F HN 0.118 nan 8.300 nan 0.000 0.471 144 I N 5.503 125.961 120.570 -0.187 0.000 2.466 144 I HA 0.634 4.804 4.170 0.001 0.000 0.289 144 I C 0.066 175.968 176.117 -0.359 0.000 1.026 144 I CA -0.705 60.467 61.300 -0.214 0.000 1.078 144 I CB 1.897 39.803 38.000 -0.155 0.000 1.249 144 I HN 0.718 nan 8.210 nan 0.000 0.429 145 G N 3.616 112.236 108.800 -0.300 0.000 2.612 145 G HA2 0.696 4.656 3.960 0.001 0.000 0.298 145 G HA3 0.696 4.656 3.960 0.001 0.000 0.298 145 G C -1.743 173.056 174.900 -0.168 0.000 1.336 145 G CA -0.332 44.654 45.100 -0.191 0.000 0.953 145 G HN 0.609 nan 8.290 nan 0.000 0.482 146 D N -1.198 119.152 120.400 -0.084 0.000 2.846 146 D HA 0.487 5.127 4.640 0.001 0.000 0.273 146 D C 1.350 177.649 176.300 -0.002 0.000 1.145 146 D CA 0.027 53.998 54.000 -0.049 0.000 1.091 146 D CB 0.514 41.283 40.800 -0.052 0.000 1.364 146 D HN 0.586 nan 8.370 nan 0.000 0.613 147 G N -1.096 107.707 108.800 0.006 0.000 2.679 147 G HA2 -0.113 3.847 3.960 0.001 0.000 0.212 147 G HA3 -0.113 3.847 3.960 0.001 0.000 0.212 147 G C 0.980 175.905 174.900 0.041 0.000 1.137 147 G CA 0.358 45.471 45.100 0.021 0.000 0.787 147 G HN 0.361 nan 8.290 nan 0.000 0.534 148 K N -0.619 119.801 120.400 0.033 0.000 2.287 148 K HA 0.182 4.502 4.320 0.001 0.000 0.199 148 K C 0.918 177.554 176.600 0.060 0.000 1.061 148 K CA 0.217 56.531 56.287 0.046 0.000 0.976 148 K CB 0.524 33.045 32.500 0.036 0.000 0.898 148 K HN 0.407 nan 8.250 nan 0.000 0.492 149 R N 0.002 120.529 120.500 0.046 0.000 2.728 149 R HA 0.281 4.622 4.340 0.001 0.000 0.274 149 R C -1.480 174.823 176.300 0.005 0.000 1.032 149 R CA -0.814 55.321 56.100 0.058 0.000 0.866 149 R CB 1.125 31.476 30.300 0.084 0.000 1.263 149 R HN -0.028 nan 8.270 nan 0.000 0.475 150 S N 1.110 116.819 115.700 0.014 0.000 2.566 150 S HA 0.823 5.293 4.470 0.001 0.000 0.298 150 S C 0.133 174.696 174.600 -0.062 0.000 1.083 150 S CA -0.816 57.325 58.200 -0.098 0.000 0.978 150 S CB 1.336 64.447 63.200 -0.149 0.000 1.073 150 S HN 0.689 nan 8.310 nan 0.000 0.491 151 I N -1.435 119.052 120.570 -0.138 0.000 3.042 151 I HA 0.881 5.051 4.170 0.001 0.000 0.310 151 I C -1.457 174.633 176.117 -0.045 0.000 1.117 151 I CA -1.500 59.735 61.300 -0.108 0.000 1.003 151 I CB 2.046 39.953 38.000 -0.155 0.000 1.228 151 I HN 0.437 nan 8.210 nan 0.000 0.443 152 V N 3.675 123.555 119.914 -0.056 0.000 2.487 152 V HA 0.411 4.532 4.120 0.001 0.000 0.298 152 V C -0.233 175.940 176.094 0.130 0.000 1.028 152 V CA -0.639 61.657 62.300 -0.006 0.000 0.860 152 V CB 1.833 33.460 31.823 -0.327 0.000 0.991 152 V HN 0.538 nan 8.190 nan 0.000 0.427 153 V N 4.570 124.635 119.914 0.251 0.000 2.328 153 V HA 0.430 4.550 4.120 0.001 0.000 0.278 153 V C -0.059 176.284 176.094 0.414 0.000 1.021 153 V CA -0.482 62.031 62.300 0.354 0.000 0.838 153 V CB 1.193 33.305 31.823 0.483 0.000 0.999 153 V HN 0.925 nan 8.190 nan 0.000 0.447 154 E N 3.417 123.842 120.200 0.376 0.000 2.149 154 E HA 0.347 4.697 4.350 0.001 0.000 0.255 154 E C -0.681 176.158 176.600 0.398 0.000 0.888 154 E CA -0.619 56.008 56.400 0.377 0.000 0.742 154 E CB 1.733 31.643 29.700 0.351 0.000 1.164 154 E HN 0.611 nan 8.360 nan 0.000 0.422 155 Q N 4.496 124.479 119.800 0.305 0.000 2.322 155 Q HA 0.337 4.677 4.340 0.001 0.000 0.256 155 Q C -0.999 174.969 176.000 -0.053 0.000 0.960 155 Q CA 0.399 56.258 55.803 0.094 0.000 0.934 155 Q CB 0.557 29.282 28.738 -0.021 0.000 1.200 155 Q HN 0.522 nan 8.270 nan 0.000 0.435 156 M N 1.616 121.248 119.600 0.054 0.000 2.812 156 M HA 0.589 5.070 4.480 0.001 0.000 0.285 156 M C 0.704 176.994 176.300 -0.017 0.000 1.216 156 M CA -0.688 54.619 55.300 0.011 0.000 0.749 156 M CB 0.985 33.665 32.600 0.134 0.000 1.756 156 M HN 0.581 nan 8.290 nan 0.000 0.439 157 A N 0.311 123.118 122.820 -0.022 0.000 1.972 157 A HA -0.147 4.173 4.320 0.001 0.000 0.219 157 A C 1.178 178.764 177.584 0.004 0.000 1.169 157 A CA 2.197 54.215 52.037 -0.032 0.000 0.635 157 A CB -0.837 18.138 19.000 -0.041 0.000 0.810 157 A HN 0.886 nan 8.150 nan 0.000 0.446 158 D N -2.083 118.357 120.400 0.066 0.000 2.328 158 D HA 0.402 5.043 4.640 0.001 0.000 0.221 158 D C 0.852 177.180 176.300 0.048 0.000 1.072 158 D CA 0.812 54.855 54.000 0.073 0.000 0.850 158 D CB -0.337 40.538 40.800 0.124 0.000 0.922 158 D HN 0.839 nan 8.370 nan 0.000 0.516 159 G N -0.150 108.674 108.800 0.040 0.000 2.373 159 G HA2 -0.054 3.906 3.960 0.001 0.000 0.634 159 G HA3 -0.054 3.906 3.960 0.001 0.000 0.634 159 G C -1.292 173.582 174.900 -0.043 0.000 1.267 159 G CA -0.493 44.576 45.100 -0.052 0.000 1.008 159 G HN 0.289 nan 8.290 nan 0.000 0.497 160 M N 1.249 120.774 119.600 -0.126 0.000 2.113 160 M HA 0.600 5.081 4.480 0.001 0.000 0.352 160 M C -0.712 175.487 176.300 -0.167 0.000 1.170 160 M CA -0.561 54.715 55.300 -0.039 0.000 1.053 160 M CB 0.515 33.091 32.600 -0.041 0.000 1.601 160 M HN 0.651 nan 8.290 nan 0.000 0.459 161 H N 2.951 122.047 119.070 0.043 0.000 2.489 161 H HA 0.580 5.136 4.556 0.001 0.000 0.343 161 H C -1.090 174.202 175.328 -0.061 0.000 1.086 161 H CA -0.642 55.384 56.048 -0.037 0.000 1.198 161 H CB 1.717 31.502 29.762 0.038 0.000 1.490 161 H HN 0.401 nan 8.280 nan 0.000 0.504 162 V N 4.745 124.605 119.914 -0.090 0.000 2.409 162 V HA 0.183 4.303 4.120 0.001 0.000 0.290 162 V C -0.481 175.506 176.094 -0.179 0.000 1.017 162 V CA -0.717 61.544 62.300 -0.064 0.000 0.841 162 V CB 0.773 32.559 31.823 -0.061 0.000 1.003 162 V HN 0.837 nan 8.190 nan 0.000 0.426 163 H N 3.454 122.507 119.070 -0.029 0.000 2.458 163 H HA 0.437 4.993 4.556 0.001 0.000 0.330 163 H C -0.328 174.920 175.328 -0.134 0.000 1.111 163 H CA -0.622 55.406 56.048 -0.034 0.000 1.245 163 H CB 1.519 31.194 29.762 -0.145 0.000 1.456 163 H HN 0.602 nan 8.280 nan 0.000 0.488 164 H N 2.102 121.256 119.070 0.140 0.000 2.899 164 H HA -0.066 4.490 4.556 0.001 0.000 0.303 164 H C -0.052 175.370 175.328 0.156 0.000 1.042 164 H CA 0.350 56.468 56.048 0.117 0.000 1.479 164 H CB 0.753 30.593 29.762 0.128 0.000 1.493 164 H HN 0.545 nan 8.280 nan 0.000 0.534 165 D N 3.446 123.959 120.400 0.189 0.000 2.518 165 D HA 0.035 4.676 4.640 0.001 0.000 0.230 165 D C 0.327 176.825 176.300 0.329 0.000 1.138 165 D CA -0.424 53.734 54.000 0.263 0.000 0.964 165 D CB 0.075 40.974 40.800 0.165 0.000 1.011 165 D HN 0.410 nan 8.370 nan 0.000 0.517 166 D N 1.283 121.897 120.400 0.355 0.000 2.309 166 D HA -0.109 4.531 4.640 0.001 0.000 0.212 166 D C 1.989 178.420 176.300 0.218 0.000 0.968 166 D CA 0.779 54.932 54.000 0.255 0.000 0.882 166 D CB 0.498 41.433 40.800 0.225 0.000 0.918 166 D HN 0.424 nan 8.370 nan 0.000 0.503 167 V N -2.907 117.159 119.914 0.255 0.000 3.650 167 V HA 0.112 4.233 4.120 0.001 0.000 0.271 167 V C 0.088 176.251 176.094 0.114 0.000 1.281 167 V CA -0.037 62.354 62.300 0.151 0.000 1.120 167 V CB -0.040 31.845 31.823 0.104 0.000 0.856 167 V HN -0.138 nan 8.190 nan 0.000 0.443 168 D N -0.078 120.448 120.400 0.210 0.000 2.800 168 D HA -0.137 4.504 4.640 0.001 0.000 0.232 168 D C -0.293 176.080 176.300 0.121 0.000 1.137 168 D CA 1.058 55.221 54.000 0.271 0.000 0.718 168 D CB -1.132 39.808 40.800 0.234 0.000 1.084 168 D HN 0.494 nan 8.370 nan 0.000 0.432 169 V N 0.234 120.062 119.914 -0.142 0.000 3.012 169 V HA 0.727 4.847 4.120 0.001 0.000 0.307 169 V C -0.819 174.873 176.094 -0.669 0.000 1.166 169 V CA -0.853 61.094 62.300 -0.588 0.000 0.974 169 V CB 2.755 34.248 31.823 -0.550 0.000 1.040 169 V HN 0.098 nan 8.190 nan 0.000 0.428 170 L N 3.079 123.808 121.223 -0.823 0.000 2.424 170 L HA 0.823 5.163 4.340 0.001 0.000 0.258 170 L C -0.012 176.711 176.870 -0.246 0.000 0.995 170 L CA 0.498 55.113 54.840 -0.375 0.000 0.821 170 L CB 2.466 44.243 42.059 -0.469 0.000 1.383 170 L HN 0.745 nan 8.230 nan 0.000 0.410 171 T N 0.438 115.021 114.554 0.049 0.000 1.672 171 T HA 0.526 4.876 4.350 0.001 0.000 0.180 171 T C -0.147 174.695 174.700 0.237 0.000 0.699 171 T CA -0.259 61.886 62.100 0.075 0.000 1.153 171 T CB 0.504 69.435 68.868 0.104 0.000 3.217 171 T HN 0.631 nan 8.240 nan 0.000 0.426 172 N N 0.088 118.945 118.700 0.262 0.000 3.195 172 N HA 0.365 5.106 4.740 0.001 0.000 0.306 172 N C -0.766 174.948 175.510 0.340 0.000 1.454 172 N CA -0.337 52.898 53.050 0.308 0.000 0.752 172 N CB -0.092 38.521 38.487 0.210 0.000 1.997 172 N HN 0.316 nan 8.380 nan 0.000 0.478 173 Q N 1.368 121.274 119.800 0.177 0.000 2.443 173 Q HA 0.287 4.628 4.340 0.001 0.000 0.232 173 Q C -1.845 174.095 176.000 -0.100 0.000 1.026 173 Q CA -0.948 54.774 55.803 -0.135 0.000 0.924 173 Q CB 0.303 28.841 28.738 -0.334 0.000 1.256 173 Q HN 0.358 nan 8.270 nan 0.000 0.519 174 P HA 0.030 nan 4.420 nan 0.000 0.342 174 P C -0.502 176.511 177.300 -0.479 0.000 1.384 174 P CA -0.278 62.203 63.100 -1.032 0.000 0.837 174 P CB -0.265 30.832 31.700 -1.005 0.000 2.025 175 T N -3.280 111.057 114.554 -0.361 0.000 2.900 175 T HA 0.033 4.384 4.350 0.001 0.000 0.307 175 T C 1.089 175.848 174.700 0.099 0.000 1.065 175 T CA -0.261 61.891 62.100 0.086 0.000 1.105 175 T CB -0.493 68.444 68.868 0.115 0.000 0.979 175 T HN 0.194 nan 8.240 nan 0.000 0.544 176 F N 2.150 122.114 119.950 0.022 0.000 2.115 176 F HA -0.149 4.378 4.527 0.001 0.000 0.300 176 F C 1.678 177.381 175.800 -0.161 0.000 1.092 176 F CA 2.267 60.194 58.000 -0.121 0.000 1.245 176 F CB -0.708 38.036 39.000 -0.427 0.000 0.995 176 F HN 0.772 nan 8.300 nan 0.000 0.481 177 D N -0.655 119.670 120.400 -0.126 0.000 2.149 177 D HA -0.249 4.391 4.640 0.001 0.000 0.198 177 D C 1.983 178.185 176.300 -0.164 0.000 0.990 177 D CA 1.647 55.596 54.000 -0.084 0.000 0.839 177 D CB -0.661 40.190 40.800 0.085 0.000 0.948 177 D HN 0.398 nan 8.370 nan 0.000 0.460 178 F N 1.256 121.036 119.950 -0.282 0.000 2.075 178 F HA -0.217 4.310 4.527 0.001 0.000 0.297 178 F C 2.324 177.880 175.800 -0.407 0.000 1.113 178 F CA 1.545 59.347 58.000 -0.330 0.000 1.218 178 F CB -0.255 38.484 39.000 -0.436 0.000 0.984 178 F HN 0.010 nan 8.300 nan 0.000 0.472 179 H N -0.027 118.762 119.070 -0.469 0.000 2.353 179 H HA -0.175 4.382 4.556 0.001 0.000 0.298 179 H C 2.339 177.199 175.328 -0.779 0.000 1.103 179 H CA 1.975 57.501 56.048 -0.870 0.000 1.293 179 H CB -0.506 28.254 29.762 -1.670 0.000 1.372 179 H HN 0.289 nan 8.280 nan 0.000 0.501 180 M N 0.700 119.952 119.600 -0.580 0.000 2.086 180 M HA -0.122 4.359 4.480 0.001 0.000 0.261 180 M C 2.119 178.286 176.300 -0.220 0.000 1.067 180 M CA 1.138 56.234 55.300 -0.339 0.000 1.116 180 M CB -0.752 31.653 32.600 -0.326 0.000 1.348 180 M HN 0.230 nan 8.290 nan 0.000 0.407 181 E N 0.091 120.121 120.200 -0.283 0.000 2.077 181 E HA -0.191 4.159 4.350 0.001 0.000 0.193 181 E C 1.790 178.225 176.600 -0.275 0.000 0.989 181 E CA 1.108 57.361 56.400 -0.244 0.000 0.800 181 E CB -0.631 28.910 29.700 -0.265 0.000 0.746 181 E HN 0.471 nan 8.360 nan 0.000 0.452 182 N N 1.174 119.599 118.700 -0.457 0.000 2.149 182 N HA -0.123 4.618 4.740 0.001 0.000 0.188 182 N C 1.959 177.484 175.510 0.025 0.000 1.019 182 N CA 0.675 53.526 53.050 -0.332 0.000 0.857 182 N CB -0.341 37.825 38.487 -0.534 0.000 0.997 182 N HN 0.108 nan 8.380 nan 0.000 0.426 183 L N 0.147 121.409 121.223 0.066 0.000 2.137 183 L HA -0.205 4.135 4.340 0.001 0.000 0.213 183 L C 2.274 179.267 176.870 0.205 0.000 1.085 183 L CA 1.202 56.185 54.840 0.239 0.000 0.760 183 L CB -0.322 41.842 42.059 0.175 0.000 0.893 183 L HN 0.272 nan 8.230 nan 0.000 0.434 184 R N -0.348 120.181 120.500 0.049 0.000 2.120 184 R HA -0.117 4.223 4.340 0.001 0.000 0.234 184 R C 1.978 178.240 176.300 -0.063 0.000 1.123 184 R CA 1.026 57.130 56.100 0.006 0.000 0.975 184 R CB -0.386 29.893 30.300 -0.034 0.000 0.866 184 R HN 0.456 nan 8.270 nan 0.000 0.446 185 N N 0.327 118.915 118.700 -0.186 0.000 2.192 185 N HA -0.182 4.558 4.740 0.001 0.000 0.188 185 N C 0.699 175.847 175.510 -0.603 0.000 1.013 185 N CA 1.378 54.142 53.050 -0.477 0.000 0.863 185 N CB -0.086 37.896 38.487 -0.842 0.000 0.990 185 N HN 0.365 nan 8.380 nan 0.000 0.430 186 Y N 0.602 120.903 120.300 0.000 0.000 2.493 186 Y HA 0.227 4.777 4.550 0.001 0.000 0.275 186 Y C 2.036 177.959 175.900 0.039 0.000 1.183 186 Y CA -0.320 57.784 58.100 0.007 0.000 1.258 186 Y CB -0.569 37.893 38.460 0.004 0.000 1.108 186 Y HN 0.066 nan 8.280 nan 0.000 0.521 187 M N -3.003 116.669 119.600 0.119 0.000 2.460 187 M HA -0.070 4.411 4.480 0.001 0.000 0.263 187 M C 1.084 177.455 176.300 0.117 0.000 1.071 187 M CA 1.475 56.851 55.300 0.126 0.000 1.096 187 M CB -0.722 31.925 32.600 0.078 0.000 1.408 187 M HN 0.217 nan 8.290 nan 0.000 0.463 188 C N 0.794 120.147 119.300 0.089 0.000 2.594 188 C HA 0.276 4.737 4.460 0.001 0.000 0.265 188 C C 1.271 176.317 174.990 0.094 0.000 1.351 188 C CA -0.699 58.368 59.018 0.082 0.000 1.744 188 C CB -0.634 27.138 27.740 0.054 0.000 1.890 188 C HN 0.346 nan 8.230 nan 0.000 0.551 189 V N 2.118 122.093 119.914 0.102 0.000 2.599 189 V HA 0.241 4.361 4.120 0.001 0.000 0.300 189 V C 0.357 176.521 176.094 0.117 0.000 1.034 189 V CA 0.876 63.208 62.300 0.053 0.000 1.115 189 V CB 0.925 32.722 31.823 -0.043 0.000 0.934 189 V HN 0.480 nan 8.190 nan 0.000 0.485 190 S N 2.873 118.627 115.700 0.090 0.000 2.570 190 S HA 0.431 4.902 4.470 0.001 0.000 0.286 190 S C 0.626 175.300 174.600 0.122 0.000 1.099 190 S CA -0.682 57.595 58.200 0.129 0.000 0.913 190 S CB 1.444 64.703 63.200 0.098 0.000 1.085 190 S HN 0.889 nan 8.310 nan 0.000 0.480 191 N N 1.968 120.735 118.700 0.113 0.000 2.336 191 N HA 0.072 4.812 4.740 0.001 0.000 0.189 191 N C -0.285 175.260 175.510 0.059 0.000 1.113 191 N CA -0.009 53.094 53.050 0.089 0.000 0.858 191 N CB -0.040 38.472 38.487 0.042 0.000 0.970 191 N HN 0.452 nan 8.380 nan 0.000 0.471 192 E N 0.700 120.937 120.200 0.060 0.000 2.366 192 E HA 0.024 4.375 4.350 0.001 0.000 0.266 192 E C -0.027 176.591 176.600 0.029 0.000 1.051 192 E CA -0.593 55.830 56.400 0.039 0.000 0.884 192 E CB 0.906 30.630 29.700 0.040 0.000 1.006 192 E HN 0.217 nan 8.360 nan 0.000 0.417 193 M N 2.009 121.619 119.600 0.016 0.000 2.284 193 M HA 0.037 4.517 4.480 0.001 0.000 0.351 193 M C -0.317 175.983 176.300 0.001 0.000 1.443 193 M CA 0.151 55.455 55.300 0.007 0.000 1.031 193 M CB 0.278 32.877 32.600 -0.001 0.000 1.893 193 M HN 0.461 nan 8.290 nan 0.000 0.456 194 A N 6.297 129.112 122.820 -0.008 0.000 2.537 194 A HA 0.132 4.452 4.320 0.001 0.000 0.260 194 A C 0.118 177.677 177.584 -0.041 0.000 1.082 194 A CA -0.297 51.725 52.037 -0.025 0.000 0.765 194 A CB -0.539 18.427 19.000 -0.056 0.000 1.019 194 A HN 0.757 nan 8.150 nan 0.000 0.507 195 E N 3.786 123.971 120.200 -0.026 0.000 2.366 195 E HA 0.231 4.581 4.350 0.001 0.000 0.266 195 E C -2.493 174.079 176.600 -0.048 0.000 1.015 195 E CA -1.790 54.594 56.400 -0.027 0.000 0.906 195 E CB -0.349 29.347 29.700 -0.006 0.000 0.979 195 E HN 0.384 nan 8.360 nan 0.000 0.443 196 P HA 0.010 nan 4.420 nan 0.000 0.264 196 P C -0.387 176.882 177.300 -0.052 0.000 1.183 196 P CA 0.321 63.375 63.100 -0.078 0.000 0.763 196 P CB 0.687 32.346 31.700 -0.069 0.000 0.807 197 T N 0.838 115.353 114.554 -0.066 0.000 2.769 197 T HA 0.530 4.881 4.350 0.001 0.000 0.306 197 T C -1.329 173.366 174.700 -0.009 0.000 1.400 197 T CA -0.437 61.657 62.100 -0.011 0.000 1.007 197 T CB 0.916 69.803 68.868 0.033 0.000 1.392 197 T HN 0.143 nan 8.240 nan 0.000 0.500 198 S N 0.906 116.657 115.700 0.085 0.000 2.521 198 S HA 0.658 5.128 4.470 0.001 0.000 0.295 198 S C -1.766 173.030 174.600 0.326 0.000 1.098 198 S CA -0.570 57.694 58.200 0.107 0.000 0.999 198 S CB 0.719 63.959 63.200 0.067 0.000 1.034 198 S HN 0.532 nan 8.310 nan 0.000 0.483 199 W N 2.701 123.978 121.300 -0.038 0.000 2.296 199 W HA 0.568 5.228 4.660 0.001 0.000 0.316 199 W C 0.938 177.442 176.519 -0.026 0.000 1.022 199 W CA -0.460 56.866 57.345 -0.031 0.000 1.324 199 W CB 0.125 29.565 29.460 -0.034 0.000 1.227 199 W HN 1.092 nan 8.180 nan 0.000 0.409 200 G N 3.217 112.110 108.800 0.155 0.000 2.591 200 G HA2 -0.407 3.554 3.960 0.001 0.000 0.298 200 G HA3 -0.407 3.554 3.960 0.001 0.000 0.298 200 G C 1.161 176.103 174.900 0.070 0.000 1.195 200 G CA 0.952 46.102 45.100 0.084 0.000 0.989 200 G HN 0.478 nan 8.290 nan 0.000 0.551 201 K N 1.431 121.863 120.400 0.053 0.000 2.459 201 K HA 0.500 4.820 4.320 0.001 0.000 0.193 201 K C 1.174 177.789 176.600 0.024 0.000 1.030 201 K CA 0.600 56.906 56.287 0.032 0.000 1.026 201 K CB 0.284 32.796 32.500 0.021 0.000 0.809 201 K HN 0.737 nan 8.250 nan 0.000 0.504 202 A N 1.492 124.335 122.820 0.039 0.000 2.309 202 A HA 0.194 4.515 4.320 0.001 0.000 0.290 202 A C -0.186 177.378 177.584 -0.033 0.000 1.206 202 A CA -0.287 51.750 52.037 0.000 0.000 0.850 202 A CB 0.763 19.765 19.000 0.004 0.000 1.118 202 A HN 0.056 nan 8.150 nan 0.000 0.523 203 S N 2.861 118.524 115.700 -0.063 0.000 2.474 203 S HA 0.498 4.969 4.470 0.001 0.000 0.276 203 S C -0.311 174.188 174.600 -0.169 0.000 1.227 203 S CA -0.397 57.748 58.200 -0.092 0.000 1.050 203 S CB -0.425 62.731 63.200 -0.074 0.000 0.939 203 S HN 0.531 nan 8.310 nan 0.000 0.490 204 L N 5.441 126.529 121.223 -0.225 0.000 2.296 204 L HA 0.537 4.877 4.340 0.001 0.000 0.286 204 L C 0.490 177.186 176.870 -0.289 0.000 1.023 204 L CA -0.661 53.980 54.840 -0.332 0.000 0.812 204 L CB 1.733 43.495 42.059 -0.493 0.000 1.223 204 L HN 0.710 nan 8.230 nan 0.000 0.421 205 T N -0.264 114.088 114.554 -0.337 0.000 2.916 205 T HA 0.782 5.132 4.350 0.001 0.000 0.292 205 T C -0.200 174.222 174.700 -0.463 0.000 1.064 205 T CA -0.854 61.060 62.100 -0.311 0.000 1.011 205 T CB 2.018 70.750 68.868 -0.226 0.000 1.152 205 T HN 0.585 nan 8.240 nan 0.000 0.510 206 A N 1.207 123.823 122.820 -0.340 0.000 2.401 206 A HA 0.424 4.744 4.320 0.001 0.000 0.259 206 A C 1.147 178.565 177.584 -0.275 0.000 1.103 206 A CA -0.860 50.974 52.037 -0.337 0.000 0.789 206 A CB -0.160 18.763 19.000 -0.129 0.000 1.035 206 A HN 0.938 nan 8.150 nan 0.000 0.491 207 W N 2.149 123.415 121.300 -0.057 0.000 2.350 207 W HA 0.102 4.763 4.660 0.001 0.000 0.289 207 W C 0.962 177.459 176.519 -0.037 0.000 1.215 207 W CA 1.499 58.816 57.345 -0.046 0.000 1.236 207 W CB -0.559 28.874 29.460 -0.044 0.000 1.130 207 W HN 0.983 nan 8.180 nan 0.000 0.541 208 G N -1.805 107.119 108.800 0.207 0.000 2.348 208 G HA2 0.412 4.372 3.960 0.001 0.000 0.296 208 G HA3 0.412 4.372 3.960 0.001 0.000 0.296 208 G C -1.440 173.517 174.900 0.095 0.000 1.258 208 G CA -0.481 44.690 45.100 0.119 0.000 0.868 208 G HN 0.107 nan 8.290 nan 0.000 0.488 209 A N -1.077 121.781 122.820 0.064 0.000 2.498 209 A HA 0.582 4.902 4.320 0.001 0.000 0.239 209 A C 1.552 179.176 177.584 0.067 0.000 1.068 209 A CA 1.757 53.823 52.037 0.048 0.000 0.766 209 A CB -0.150 18.863 19.000 0.022 0.000 1.003 209 A HN 2.823 nan 8.150 nan 0.000 0.497 210 G N 0.463 109.299 108.800 0.060 0.000 2.218 210 G HA2 -0.220 3.741 3.960 0.001 0.000 0.216 210 G HA3 -0.220 3.741 3.960 0.001 0.000 0.216 210 G C 0.865 175.818 174.900 0.088 0.000 0.994 210 G CA 0.457 45.593 45.100 0.060 0.000 0.637 210 G HN 1.192 nan 8.290 nan 0.000 0.505 211 V N 1.515 121.495 119.914 0.110 0.000 2.332 211 V HA -0.004 4.116 4.120 0.001 0.000 0.248 211 V C 3.048 179.195 176.094 0.088 0.000 1.055 211 V CA 3.100 65.469 62.300 0.116 0.000 1.038 211 V CB -1.015 30.847 31.823 0.064 0.000 0.651 211 V HN 0.754 nan 8.190 nan 0.000 0.450 212 G N -1.097 107.736 108.800 0.056 0.000 2.470 212 G HA2 -0.283 3.677 3.960 0.001 0.000 0.220 212 G HA3 -0.283 3.677 3.960 0.001 0.000 0.220 212 G C 1.539 176.465 174.900 0.043 0.000 1.121 212 G CA 0.826 45.958 45.100 0.053 0.000 0.766 212 G HN 0.490 nan 8.290 nan 0.000 0.553 213 M N 0.484 120.093 119.600 0.015 0.000 2.618 213 M HA 0.179 4.659 4.480 0.001 0.000 0.240 213 M C 0.883 177.131 176.300 -0.086 0.000 1.123 213 M CA -0.207 55.026 55.300 -0.111 0.000 1.060 213 M CB -0.066 32.441 32.600 -0.155 0.000 1.535 213 M HN 0.309 nan 8.290 nan 0.000 0.507 214 H N -0.623 118.424 119.070 -0.038 0.000 2.897 214 H HA 0.278 4.835 4.556 0.001 0.000 0.347 214 H C 1.034 176.368 175.328 0.009 0.000 1.068 214 H CA 2.123 58.169 56.048 -0.004 0.000 1.426 214 H CB 0.516 30.301 29.762 0.039 0.000 1.410 214 H HN 0.453 nan 8.280 nan 0.000 0.597 215 G N 4.238 112.702 108.800 -0.559 0.000 2.278 215 G HA2 -0.226 3.735 3.960 0.001 0.000 0.210 215 G HA3 -0.226 3.735 3.960 0.001 0.000 0.210 215 G C 0.002 174.895 174.900 -0.011 0.000 1.000 215 G CA -0.009 44.978 45.100 -0.188 0.000 0.635 215 G HN 0.604 nan 8.290 nan 0.000 0.495 216 I N 4.022 124.501 120.570 -0.152 0.000 2.598 216 I HA 0.226 4.396 4.170 0.001 0.000 0.284 216 I C -1.167 174.831 176.117 -0.199 0.000 1.140 216 I CA -1.389 59.764 61.300 -0.245 0.000 1.420 216 I CB 0.393 38.176 38.000 -0.362 0.000 1.387 216 I HN 0.106 nan 8.210 nan 0.000 0.553 217 P HA 0.215 nan 4.420 nan 0.000 0.277 217 P C 0.408 177.649 177.300 -0.098 0.000 1.240 217 P CA -0.284 62.751 63.100 -0.109 0.000 0.798 217 P CB 1.139 32.793 31.700 -0.076 0.000 0.979 218 G N 0.719 109.485 108.800 -0.057 0.000 3.377 218 G HA2 0.104 4.065 3.960 0.001 0.000 0.257 218 G HA3 0.104 4.065 3.960 0.001 0.000 0.257 218 G C 0.033 174.921 174.900 -0.018 0.000 1.038 218 G CA -0.214 44.860 45.100 -0.042 0.000 0.809 218 G HN 0.645 nan 8.290 nan 0.000 0.526 219 D N -0.581 119.814 120.400 -0.008 0.000 2.377 219 D HA 0.263 4.904 4.640 0.001 0.000 0.245 219 D C 1.177 177.484 176.300 0.012 0.000 1.196 219 D CA -0.311 53.694 54.000 0.007 0.000 0.962 219 D CB 1.600 42.411 40.800 0.018 0.000 1.127 219 D HN 0.137 nan 8.370 nan 0.000 0.471 220 V N -1.627 118.300 119.914 0.021 0.000 3.170 220 V HA 0.215 4.336 4.120 0.001 0.000 0.354 220 V C 0.409 176.526 176.094 0.037 0.000 1.350 220 V CA -0.167 62.149 62.300 0.027 0.000 1.244 220 V CB -1.406 30.435 31.823 0.029 0.000 1.222 220 V HN 0.601 nan 8.190 nan 0.000 0.478 221 S N -0.269 115.457 115.700 0.042 0.000 2.593 221 S HA 0.251 4.721 4.470 0.001 0.000 0.269 221 S C 1.518 176.166 174.600 0.079 0.000 1.334 221 S CA 0.541 58.773 58.200 0.055 0.000 1.015 221 S CB 1.486 64.718 63.200 0.054 0.000 0.912 221 S HN 0.667 nan 8.310 nan 0.000 0.541 222 S N 2.420 118.179 115.700 0.099 0.000 2.359 222 S HA -0.042 4.428 4.470 0.001 0.000 0.223 222 S C -0.803 173.926 174.600 0.216 0.000 1.039 222 S CA 1.675 59.962 58.200 0.144 0.000 1.042 222 S CB -1.653 61.643 63.200 0.161 0.000 0.915 222 S HN 0.739 nan 8.310 nan 0.000 0.439 223 P HA 0.026 nan 4.420 nan 0.000 0.217 223 P C 1.602 179.043 177.300 0.236 0.000 1.150 223 P CA 1.348 64.676 63.100 0.379 0.000 0.832 223 P CB -0.297 31.620 31.700 0.362 0.000 0.787 224 S N -0.426 115.353 115.700 0.133 0.000 2.368 224 S HA -0.114 4.357 4.470 0.001 0.000 0.225 224 S C 1.952 176.562 174.600 0.017 0.000 1.030 224 S CA 1.049 59.272 58.200 0.038 0.000 0.999 224 S CB -0.641 62.571 63.200 0.021 0.000 0.844 224 S HN 0.162 nan 8.310 nan 0.000 0.459 225 R N -0.097 120.430 120.500 0.044 0.000 2.105 225 R HA -0.083 4.258 4.340 0.001 0.000 0.239 225 R C 2.068 178.373 176.300 0.008 0.000 1.135 225 R CA 1.477 57.585 56.100 0.014 0.000 0.967 225 R CB -0.501 29.810 30.300 0.018 0.000 0.861 225 R HN 0.414 nan 8.270 nan 0.000 0.442 226 F N 1.015 120.899 119.950 -0.109 0.000 2.069 226 F HA -0.265 4.263 4.527 0.001 0.000 0.298 226 F C 2.184 177.912 175.800 -0.119 0.000 1.113 226 F CA 1.485 59.387 58.000 -0.164 0.000 1.214 226 F CB -0.213 38.609 39.000 -0.296 0.000 0.978 226 F HN -0.262 nan 8.300 nan 0.000 0.474 227 V N 0.841 120.863 119.914 0.180 0.000 2.295 227 V HA -0.319 3.801 4.120 0.001 0.000 0.246 227 V C 2.555 178.595 176.094 -0.089 0.000 1.049 227 V CA 2.360 64.655 62.300 -0.008 0.000 1.024 227 V CB -0.767 30.861 31.823 -0.325 0.000 0.648 227 V HN 0.319 nan 8.190 nan 0.000 0.447 228 R N -0.524 119.914 120.500 -0.104 0.000 2.096 228 R HA -0.134 4.206 4.340 0.001 0.000 0.235 228 R C 2.289 178.589 176.300 0.000 0.000 1.127 228 R CA 1.747 57.806 56.100 -0.068 0.000 0.968 228 R CB -0.346 29.913 30.300 -0.069 0.000 0.861 228 R HN 0.398 nan 8.270 nan 0.000 0.440 229 V N 0.474 120.344 119.914 -0.073 0.000 2.591 229 V HA -0.050 4.070 4.120 0.001 0.000 0.249 229 V C 2.166 178.191 176.094 -0.115 0.000 1.053 229 V CA 1.655 63.895 62.300 -0.099 0.000 1.068 229 V CB 0.049 31.769 31.823 -0.171 0.000 0.689 229 V HN 0.503 nan 8.190 nan 0.000 0.462 230 A N -0.783 121.926 122.820 -0.184 0.000 1.902 230 A HA -0.267 4.053 4.320 0.001 0.000 0.217 230 A C 2.131 179.744 177.584 0.048 0.000 1.181 230 A CA 2.211 54.163 52.037 -0.141 0.000 0.623 230 A CB -0.946 17.956 19.000 -0.163 0.000 0.818 230 A HN 0.749 nan 8.150 nan 0.000 0.443 231 Y N 1.320 121.619 120.300 -0.002 0.000 2.114 231 Y HA -0.206 4.345 4.550 0.001 0.000 0.284 231 Y C 2.655 178.674 175.900 0.198 0.000 1.143 231 Y CA 2.484 60.653 58.100 0.115 0.000 1.135 231 Y CB -0.746 37.691 38.460 -0.039 0.000 0.980 231 Y HN 0.309 nan 8.280 nan 0.000 0.499 232 T N 0.685 115.312 114.554 0.121 0.000 2.746 232 T HA -0.224 4.126 4.350 0.001 0.000 0.267 232 T C 1.830 176.554 174.700 0.040 0.000 1.039 232 T CA 1.557 63.690 62.100 0.055 0.000 1.142 232 T CB -0.547 68.391 68.868 0.116 0.000 0.866 232 T HN 0.513 nan 8.240 nan 0.000 0.444 233 N N 0.825 119.534 118.700 0.014 0.000 2.120 233 N HA -0.109 4.631 4.740 0.001 0.000 0.188 233 N C 2.013 177.492 175.510 -0.051 0.000 1.024 233 N CA 1.172 54.211 53.050 -0.018 0.000 0.852 233 N CB -0.123 38.356 38.487 -0.014 0.000 1.003 233 N HN 0.394 nan 8.380 nan 0.000 0.424 234 A N -0.287 122.490 122.820 -0.072 0.000 2.067 234 A HA -0.062 4.259 4.320 0.001 0.000 0.217 234 A C 1.398 178.742 177.584 -0.400 0.000 1.156 234 A CA 0.822 52.743 52.037 -0.194 0.000 0.683 234 A CB -0.293 18.586 19.000 -0.201 0.000 0.808 234 A HN 0.447 nan 8.150 nan 0.000 0.455 235 H N -3.597 115.333 119.070 -0.233 0.000 2.705 235 H HA 0.128 4.684 4.556 0.001 0.000 0.269 235 H C -0.505 174.724 175.328 -0.166 0.000 0.998 235 H CA -0.350 55.540 56.048 -0.263 0.000 1.193 235 H CB 0.087 29.523 29.762 -0.544 0.000 1.485 235 H HN 0.577 nan 8.280 nan 0.000 0.521 236 Y N 4.049 124.251 120.300 -0.163 0.000 2.544 236 Y HA 0.076 4.626 4.550 0.000 0.000 0.330 236 Y C -1.880 173.904 175.900 -0.193 0.000 1.136 236 Y CA -2.060 55.929 58.100 -0.184 0.000 1.417 236 Y CB 0.617 38.925 38.460 -0.253 0.000 1.229 236 Y HN 0.030 nan 8.280 nan 0.000 0.532 237 P HA -0.049 nan 4.420 nan 0.000 0.268 237 P C -1.002 176.333 177.300 0.058 0.000 1.204 237 P CA -0.009 63.111 63.100 0.033 0.000 0.768 237 P CB 0.529 32.216 31.700 -0.022 0.000 0.842 238 Q N 2.229 122.019 119.800 -0.017 0.000 2.368 238 Q HA -0.069 4.272 4.340 0.001 0.000 0.331 238 Q C 0.052 176.031 176.000 -0.035 0.000 1.086 238 Q CA 0.883 56.659 55.803 -0.044 0.000 1.031 238 Q CB 0.365 29.094 28.738 -0.016 0.000 1.125 238 Q HN 0.419 nan 8.270 nan 0.000 0.389 239 Q N 1.595 121.350 119.800 -0.075 0.000 2.297 239 Q HA 0.263 4.604 4.340 0.001 0.000 0.269 239 Q C 0.062 176.039 176.000 -0.039 0.000 1.051 239 Q CA -0.527 55.239 55.803 -0.062 0.000 0.869 239 Q CB 1.206 29.877 28.738 -0.112 0.000 1.346 239 Q HN 0.727 nan 8.270 nan 0.000 0.457 240 N N -1.243 117.445 118.700 -0.021 0.000 2.184 240 N HA 0.061 4.801 4.740 0.001 0.000 0.234 240 N C -0.971 174.551 175.510 0.020 0.000 1.282 240 N CA -0.255 52.802 53.050 0.011 0.000 0.877 240 N CB 0.875 39.371 38.487 0.014 0.000 1.184 240 N HN 0.478 nan 8.380 nan 0.000 0.510 241 D N -1.120 119.280 120.400 0.001 0.000 2.579 241 D HA 0.103 4.743 4.640 0.001 0.000 0.257 241 D C 0.157 176.466 176.300 0.016 0.000 1.176 241 D CA -0.465 53.550 54.000 0.025 0.000 0.914 241 D CB 1.832 42.643 40.800 0.018 0.000 1.431 241 D HN -0.086 nan 8.370 nan 0.000 0.454 242 E N 0.846 121.089 120.200 0.073 0.000 2.072 242 E HA -0.086 4.264 4.350 0.001 0.000 0.191 242 E C 1.978 178.595 176.600 0.027 0.000 0.985 242 E CA 1.958 58.434 56.400 0.127 0.000 0.801 242 E CB -0.420 29.378 29.700 0.163 0.000 0.750 242 E HN 0.531 nan 8.360 nan 0.000 0.452 243 A N 0.967 123.791 122.820 0.006 0.000 1.865 243 A HA -0.095 4.225 4.320 0.001 0.000 0.217 243 A C 2.480 180.035 177.584 -0.048 0.000 1.191 243 A CA 2.297 54.319 52.037 -0.025 0.000 0.623 243 A CB -1.189 17.806 19.000 -0.008 0.000 0.826 243 A HN 0.420 nan 8.150 nan 0.000 0.444 244 A N -0.093 122.702 122.820 -0.042 0.000 1.930 244 A HA -0.167 4.153 4.320 0.001 0.000 0.217 244 A C 1.874 179.386 177.584 -0.120 0.000 1.175 244 A CA 1.766 53.775 52.037 -0.046 0.000 0.627 244 A CB -0.753 18.229 19.000 -0.030 0.000 0.815 244 A HN 0.676 nan 8.150 nan 0.000 0.443 245 N N -0.400 118.166 118.700 -0.223 0.000 2.270 245 N HA -0.061 4.679 4.740 0.001 0.000 0.181 245 N C 1.386 176.776 175.510 -0.200 0.000 1.016 245 N CA 1.169 53.974 53.050 -0.407 0.000 0.870 245 N CB -0.115 37.669 38.487 -1.171 0.000 0.979 245 N HN 0.228 nan 8.380 nan 0.000 0.431 246 V N -0.191 119.651 119.914 -0.120 0.000 2.515 246 V HA -0.180 3.941 4.120 0.001 0.000 0.250 246 V C 2.293 178.428 176.094 0.069 0.000 1.058 246 V CA 1.400 63.669 62.300 -0.051 0.000 1.064 246 V CB -0.430 31.148 31.823 -0.408 0.000 0.675 246 V HN 0.322 nan 8.190 nan 0.000 0.461 247 S N -0.247 115.457 115.700 0.008 0.000 2.345 247 S HA -0.240 4.230 4.470 0.001 0.000 0.220 247 S C 2.226 176.944 174.600 0.197 0.000 1.031 247 S CA 1.909 60.176 58.200 0.112 0.000 0.996 247 S CB -0.306 62.978 63.200 0.141 0.000 0.882 247 S HN 0.568 nan 8.310 nan 0.000 0.445 248 R N 0.103 120.590 120.500 -0.021 0.000 2.113 248 R HA -0.162 4.178 4.340 0.001 0.000 0.244 248 R C 2.267 178.457 176.300 -0.184 0.000 1.142 248 R CA 1.934 57.758 56.100 -0.459 0.000 0.953 248 R CB -0.586 29.080 30.300 -1.056 0.000 0.860 248 R HN 0.446 nan 8.270 nan 0.000 0.438 249 L N 0.011 121.305 121.223 0.119 0.000 1.988 249 L HA -0.069 4.271 4.340 0.001 0.000 0.207 249 L C 1.944 178.843 176.870 0.048 0.000 1.071 249 L CA 1.784 56.745 54.840 0.202 0.000 0.744 249 L CB -0.706 41.469 42.059 0.192 0.000 0.893 249 L HN 0.137 nan 8.230 nan 0.000 0.433 250 F N -0.535 119.405 119.950 -0.017 0.000 2.186 250 F HA -0.158 4.370 4.527 0.002 0.000 0.299 250 F C 2.510 178.266 175.800 -0.074 0.000 1.090 250 F CA 1.720 59.686 58.000 -0.057 0.000 1.307 250 F CB -0.860 38.074 39.000 -0.110 0.000 1.019 250 F HN 0.266 nan 8.300 nan 0.000 0.489 251 H N -1.124 118.062 119.070 0.193 0.000 2.353 251 H HA -0.123 4.433 4.556 0.000 0.000 0.300 251 H C 2.256 177.656 175.328 0.121 0.000 1.090 251 H CA 1.993 58.137 56.048 0.159 0.000 1.327 251 H CB -0.516 29.376 29.762 0.217 0.000 1.383 251 H HN 0.066 nan 8.280 nan 0.000 0.508 252 T N 1.022 115.705 114.554 0.214 0.000 2.607 252 T HA -0.136 4.215 4.350 0.001 0.000 0.267 252 T C 0.868 175.595 174.700 0.045 0.000 1.049 252 T CA 0.782 62.955 62.100 0.121 0.000 1.162 252 T CB -0.427 68.461 68.868 0.033 0.000 0.863 252 T HN 0.083 nan 8.240 nan 0.000 0.424 253 L N 0.671 121.887 121.223 -0.012 0.000 2.456 253 L HA 0.356 4.696 4.340 0.001 0.000 0.272 253 L C 1.749 178.615 176.870 -0.008 0.000 1.189 253 L CA 0.594 55.398 54.840 -0.061 0.000 0.846 253 L CB 0.341 42.306 42.059 -0.158 0.000 1.111 253 L HN 0.570 nan 8.230 nan 0.000 0.475 254 G N 0.961 109.757 108.800 -0.006 0.000 2.284 254 G HA2 -0.387 3.573 3.960 0.001 0.000 0.247 254 G HA3 -0.387 3.573 3.960 0.001 0.000 0.247 254 G C 1.166 176.094 174.900 0.046 0.000 1.012 254 G CA 0.747 45.863 45.100 0.028 0.000 0.618 254 G HN 0.766 nan 8.290 nan 0.000 0.521 255 S N 0.057 115.791 115.700 0.057 0.000 2.465 255 S HA 0.092 4.562 4.470 0.001 0.000 0.241 255 S C 1.875 176.488 174.600 0.023 0.000 1.000 255 S CA 2.405 60.637 58.200 0.053 0.000 0.964 255 S CB -0.218 63.022 63.200 0.068 0.000 0.763 255 S HN 1.836 nan 8.310 nan 0.000 0.512 256 V N -0.225 119.694 119.914 0.008 0.000 3.070 256 V HA 0.363 4.483 4.120 0.001 0.000 0.345 256 V C 0.312 176.410 176.094 0.007 0.000 1.403 256 V CA -0.557 61.741 62.300 -0.003 0.000 1.155 256 V CB -1.065 30.741 31.823 -0.029 0.000 1.140 256 V HN 0.628 nan 8.190 nan 0.000 0.505 257 Q N 1.229 121.043 119.800 0.023 0.000 2.474 257 Q HA 0.392 4.732 4.340 0.001 0.000 0.256 257 Q C -0.530 175.505 176.000 0.059 0.000 1.048 257 Q CA -0.029 55.800 55.803 0.044 0.000 0.922 257 Q CB 0.872 29.645 28.738 0.057 0.000 1.288 257 Q HN 0.587 nan 8.270 nan 0.000 0.484 258 M N 2.886 122.539 119.600 0.087 0.000 2.149 258 M HA 0.354 4.835 4.480 0.001 0.000 0.342 258 M C -1.145 175.251 176.300 0.160 0.000 1.068 258 M CA -0.852 54.503 55.300 0.091 0.000 0.991 258 M CB 1.877 34.519 32.600 0.070 0.000 1.596 258 M HN 0.448 nan 8.290 nan 0.000 0.439 259 V N 1.670 121.658 119.914 0.124 0.000 2.612 259 V HA 0.197 4.318 4.120 0.001 0.000 0.301 259 V C 0.099 176.227 176.094 0.057 0.000 1.046 259 V CA -0.706 61.700 62.300 0.178 0.000 0.946 259 V CB 1.778 33.657 31.823 0.094 0.000 1.003 259 V HN 0.691 nan 8.190 nan 0.000 0.459 260 D N 2.341 122.779 120.400 0.064 0.000 2.525 260 D HA 0.295 4.936 4.640 0.001 0.000 0.235 260 D C 1.172 177.224 176.300 -0.414 0.000 1.137 260 D CA 2.001 55.898 54.000 -0.172 0.000 0.868 260 D CB 0.926 41.657 40.800 -0.115 0.000 1.180 260 D HN 0.952 nan 8.370 nan 0.000 0.465 261 G N 3.191 111.350 108.800 -1.067 0.000 2.241 261 G HA2 -0.341 3.619 3.960 0.001 0.000 0.244 261 G HA3 -0.341 3.619 3.960 0.001 0.000 0.244 261 G C 1.355 175.884 174.900 -0.619 0.000 0.998 261 G CA 0.616 44.852 45.100 -1.441 0.000 0.621 261 G HN 0.529 nan 8.290 nan 0.000 0.519 262 M N 0.315 119.761 119.600 -0.256 0.000 2.175 262 M HA 0.349 4.829 4.480 0.001 0.000 0.264 262 M C 1.186 177.534 176.300 0.080 0.000 1.063 262 M CA 1.867 57.139 55.300 -0.046 0.000 1.119 262 M CB 0.076 32.670 32.600 -0.010 0.000 1.377 262 M HN 1.060 nan 8.290 nan 0.000 0.415 263 A N 0.671 123.618 122.820 0.212 0.000 2.512 263 A HA 0.423 4.744 4.320 0.001 0.000 0.290 263 A C -1.028 176.685 177.584 0.216 0.000 1.041 263 A CA -0.903 51.246 52.037 0.187 0.000 0.911 263 A CB 0.759 19.807 19.000 0.081 0.000 1.407 263 A HN 0.148 nan 8.150 nan 0.000 0.398 264 K N 2.575 123.035 120.400 0.101 0.000 2.185 264 K HA 0.575 4.895 4.320 0.001 0.000 0.271 264 K C 0.361 176.888 176.600 -0.123 0.000 1.013 264 K CA -0.208 56.005 56.287 -0.122 0.000 0.943 264 K CB 0.945 33.280 32.500 -0.274 0.000 0.998 264 K HN 0.764 nan 8.250 nan 0.000 0.468 265 M N 0.317 119.800 119.600 -0.195 0.000 2.012 265 M HA 0.101 4.581 4.480 0.001 0.000 0.248 265 M C 1.855 178.054 176.300 -0.169 0.000 1.238 265 M CA -0.027 55.148 55.300 -0.208 0.000 0.980 265 M CB 0.257 32.653 32.600 -0.340 0.000 1.346 265 M HN 0.891 nan 8.290 nan 0.000 0.511 266 G N 0.497 109.211 108.800 -0.144 0.000 2.475 266 G HA2 -0.234 3.727 3.960 0.001 0.000 0.220 266 G HA3 -0.234 3.727 3.960 0.001 0.000 0.220 266 G C 0.782 175.620 174.900 -0.103 0.000 1.125 266 G CA 1.287 46.327 45.100 -0.100 0.000 0.755 266 G HN 0.885 nan 8.290 nan 0.000 0.565 267 D N -0.928 119.394 120.400 -0.131 0.000 2.339 267 D HA 0.226 4.866 4.640 0.001 0.000 0.217 267 D C 1.667 177.876 176.300 -0.152 0.000 1.050 267 D CA 0.588 54.518 54.000 -0.117 0.000 0.856 267 D CB -0.481 40.258 40.800 -0.102 0.000 0.922 267 D HN 0.503 nan 8.370 nan 0.000 0.518 268 G N -0.085 108.598 108.800 -0.194 0.000 2.176 268 G HA2 -0.283 3.677 3.960 0.001 0.000 0.253 268 G HA3 -0.283 3.677 3.960 0.001 0.000 0.253 268 G C 0.009 174.681 174.900 -0.379 0.000 0.979 268 G CA 0.056 45.004 45.100 -0.253 0.000 0.641 268 G HN 0.473 nan 8.290 nan 0.000 0.530 269 Q N -0.635 118.965 119.800 -0.333 0.000 2.222 269 Q HA 0.609 4.950 4.340 0.001 0.000 0.252 269 Q C -0.297 175.494 176.000 -0.348 0.000 0.926 269 Q CA -0.864 54.729 55.803 -0.350 0.000 0.899 269 Q CB 0.987 29.596 28.738 -0.215 0.000 1.250 269 Q HN 0.186 nan 8.270 nan 0.000 0.441 270 F N 1.398 121.280 119.950 -0.114 0.000 2.538 270 F HA 0.036 4.564 4.527 0.001 0.000 0.371 270 F C 0.958 176.673 175.800 -0.141 0.000 1.087 270 F CA 0.036 57.971 58.000 -0.110 0.000 1.250 270 F CB 0.294 39.245 39.000 -0.083 0.000 1.110 270 F HN 0.446 nan 8.300 nan 0.000 0.570 271 E N 4.103 124.335 120.200 0.053 0.000 2.259 271 E HA 0.405 4.756 4.350 0.001 0.000 0.281 271 E C -0.572 176.037 176.600 0.016 0.000 1.027 271 E CA -0.510 55.868 56.400 -0.036 0.000 0.838 271 E CB 0.679 30.331 29.700 -0.080 0.000 1.066 271 E HN 0.576 nan 8.360 nan 0.000 0.401 272 R N 1.970 122.470 120.500 0.000 0.000 2.795 272 R HA 0.292 4.632 4.340 0.001 0.000 0.275 272 R C -0.962 175.377 176.300 0.065 0.000 0.981 272 R CA -0.842 55.251 56.100 -0.012 0.000 0.917 272 R CB 2.045 32.190 30.300 -0.259 0.000 1.202 272 R HN 0.397 nan 8.270 nan 0.000 0.469 273 T N 3.464 118.110 114.554 0.153 0.000 2.840 273 T HA 0.108 4.459 4.350 0.001 0.000 0.276 273 T C 1.484 176.322 174.700 0.231 0.000 0.912 273 T CA 0.156 62.345 62.100 0.149 0.000 1.116 273 T CB -0.061 68.893 68.868 0.143 0.000 0.895 273 T HN 0.339 nan 8.240 nan 0.000 0.570 274 L N 2.675 123.969 121.223 0.118 0.000 2.131 274 L HA 0.239 4.579 4.340 0.001 0.000 0.206 274 L C 0.547 177.607 176.870 0.316 0.000 1.087 274 L CA 0.743 55.703 54.840 0.201 0.000 0.767 274 L CB -0.036 42.106 42.059 0.137 0.000 0.917 274 L HN 0.626 nan 8.230 nan 0.000 0.441 275 F N -2.866 117.175 119.950 0.152 0.000 2.645 275 F HA 0.605 5.132 4.527 0.001 0.000 0.310 275 F C -0.972 174.915 175.800 0.144 0.000 1.102 275 F CA -1.021 57.078 58.000 0.164 0.000 0.952 275 F CB 1.204 40.304 39.000 0.166 0.000 1.326 275 F HN -0.442 nan 8.300 nan 0.000 0.456 276 T N 1.867 116.706 114.554 0.475 0.000 2.809 276 T HA 0.612 4.962 4.350 0.001 0.000 0.284 276 T C -0.801 174.164 174.700 0.441 0.000 0.992 276 T CA -0.685 61.581 62.100 0.278 0.000 0.957 276 T CB 1.141 70.080 68.868 0.118 0.000 0.942 276 T HN 0.896 nan 8.240 nan 0.000 0.439 277 S N 2.002 117.914 115.700 0.353 0.000 2.532 277 S HA 0.954 5.425 4.470 0.001 0.000 0.301 277 S C -0.091 174.531 174.600 0.037 0.000 1.083 277 S CA -0.818 57.609 58.200 0.379 0.000 1.025 277 S CB 2.101 65.678 63.200 0.629 0.000 1.056 277 S HN 0.986 nan 8.310 nan 0.000 0.494 278 G N 0.192 109.015 108.800 0.037 0.000 2.695 278 G HA2 0.616 4.577 3.960 0.001 0.000 0.290 278 G HA3 0.616 4.577 3.960 0.001 0.000 0.290 278 G C -2.297 172.466 174.900 -0.227 0.000 1.410 278 G CA -0.857 44.217 45.100 -0.042 0.000 0.844 278 G HN 0.941 nan 8.290 nan 0.000 0.478 279 Y N 0.434 120.633 120.300 -0.170 0.000 2.421 279 Y HA 0.670 5.220 4.550 0.001 0.000 0.339 279 Y C -0.462 175.422 175.900 -0.028 0.000 0.996 279 Y CA -0.874 57.134 58.100 -0.154 0.000 1.046 279 Y CB 2.355 40.707 38.460 -0.180 0.000 1.226 279 Y HN 0.639 nan 8.280 nan 0.000 0.445 280 S N 3.238 118.543 115.700 -0.657 0.000 2.433 280 S HA 0.241 4.712 4.470 0.001 0.000 0.310 280 S C 0.677 174.473 174.600 -1.340 0.000 1.097 280 S CA 0.015 57.639 58.200 -0.961 0.000 1.103 280 S CB 0.918 63.960 63.200 -0.263 0.000 0.992 280 S HN 0.890 nan 8.310 nan 0.000 0.469 281 S N 4.580 119.535 115.700 -1.242 0.000 2.496 281 S HA 0.019 4.490 4.470 0.001 0.000 0.224 281 S C 1.640 176.060 174.600 -0.300 0.000 0.996 281 S CA 0.438 58.284 58.200 -0.590 0.000 0.927 281 S CB -0.263 62.806 63.200 -0.218 0.000 0.774 281 S HN 0.787 nan 8.310 nan 0.000 0.524 282 K N 1.567 121.767 120.400 -0.332 0.000 2.057 282 K HA -0.087 4.233 4.320 0.001 0.000 0.206 282 K C 1.611 178.170 176.600 -0.069 0.000 1.050 282 K CA 1.779 57.990 56.287 -0.127 0.000 0.935 282 K CB -0.318 32.164 32.500 -0.029 0.000 0.715 282 K HN 0.626 nan 8.250 nan 0.000 0.439 283 T N -2.855 111.647 114.554 -0.087 0.000 3.085 283 T HA 0.180 4.530 4.350 0.001 0.000 0.264 283 T C -0.174 174.511 174.700 -0.024 0.000 1.019 283 T CA -0.314 61.772 62.100 -0.023 0.000 0.910 283 T CB -0.513 68.372 68.868 0.029 0.000 1.059 283 T HN 0.290 nan 8.240 nan 0.000 0.542 284 N N 1.821 120.489 118.700 -0.054 0.000 2.718 284 N HA -0.137 4.603 4.740 0.001 0.000 0.268 284 N C -1.014 174.559 175.510 0.105 0.000 0.965 284 N CA 0.549 53.647 53.050 0.080 0.000 0.817 284 N CB -0.639 37.928 38.487 0.133 0.000 0.914 284 N HN 0.463 nan 8.380 nan 0.000 0.558 285 T N 0.642 115.198 114.554 0.004 0.000 2.829 285 T HA 0.330 4.681 4.350 0.001 0.000 0.280 285 T C -0.678 174.004 174.700 -0.029 0.000 0.999 285 T CA -0.384 61.676 62.100 -0.066 0.000 0.983 285 T CB 1.294 70.010 68.868 -0.254 0.000 0.968 285 T HN 0.095 nan 8.240 nan 0.000 0.446 286 Y N 1.835 122.087 120.300 -0.080 0.000 2.387 286 Y HA 0.577 5.127 4.550 0.000 0.000 0.336 286 Y C -0.900 174.991 175.900 -0.015 0.000 1.067 286 Y CA -0.645 57.530 58.100 0.126 0.000 1.114 286 Y CB 0.972 39.540 38.460 0.181 0.000 1.208 286 Y HN 0.610 nan 8.280 nan 0.000 0.458 287 Y N 3.705 124.211 120.300 0.344 0.000 2.602 287 Y HA 0.700 5.250 4.550 0.000 0.000 0.342 287 Y C -0.411 175.824 175.900 0.558 0.000 1.029 287 Y CA -1.200 57.149 58.100 0.414 0.000 1.080 287 Y CB 2.277 40.948 38.460 0.353 0.000 1.284 287 Y HN 0.505 nan 8.280 nan 0.000 0.485 288 M N 3.061 123.064 119.600 0.671 0.000 2.389 288 M HA 0.336 4.816 4.480 0.001 0.000 0.291 288 M C -2.272 174.290 176.300 0.438 0.000 1.128 288 M CA -0.461 55.196 55.300 0.594 0.000 0.942 288 M CB 1.698 34.563 32.600 0.441 0.000 1.783 288 M HN 0.916 nan 8.290 nan 0.000 0.501 289 N N 1.404 120.393 118.700 0.481 0.000 2.629 289 N HA 0.826 5.566 4.740 0.001 0.000 0.279 289 N C -1.408 174.304 175.510 0.337 0.000 1.344 289 N CA -0.299 52.939 53.050 0.314 0.000 0.789 289 N CB 1.871 40.487 38.487 0.215 0.000 1.508 289 N HN 0.678 nan 8.380 nan 0.000 0.516 290 T N -4.808 109.899 114.554 0.255 0.000 2.888 290 T HA 0.305 4.655 4.350 0.001 0.000 0.288 290 T C 0.461 175.299 174.700 0.229 0.000 1.063 290 T CA -0.645 61.624 62.100 0.282 0.000 1.010 290 T CB 0.846 69.863 68.868 0.248 0.000 1.214 290 T HN 0.436 nan 8.240 nan 0.000 0.533 291 Y N 0.898 121.298 120.300 0.167 0.000 2.151 291 Y HA -0.153 4.397 4.550 0.001 0.000 0.284 291 Y C 1.843 177.811 175.900 0.114 0.000 1.166 291 Y CA 2.265 60.443 58.100 0.131 0.000 1.163 291 Y CB -0.240 38.299 38.460 0.132 0.000 0.974 291 Y HN 0.674 nan 8.280 nan 0.000 0.511 292 D N -0.837 119.715 120.400 0.254 0.000 2.323 292 D HA -0.011 4.629 4.640 0.001 0.000 0.209 292 D C -0.190 176.166 176.300 0.095 0.000 0.973 292 D CA 1.065 55.173 54.000 0.179 0.000 0.874 292 D CB 0.101 41.019 40.800 0.197 0.000 0.930 292 D HN 0.245 nan 8.370 nan 0.000 0.521 293 D N -0.959 119.494 120.400 0.088 0.000 2.470 293 D HA 0.099 4.740 4.640 0.001 0.000 0.233 293 D C -2.189 174.147 176.300 0.061 0.000 1.372 293 D CA -1.548 52.491 54.000 0.064 0.000 0.994 293 D CB 2.056 42.903 40.800 0.079 0.000 1.377 293 D HN -0.181 nan 8.370 nan 0.000 0.586 294 P HA 0.083 nan 4.420 nan 0.000 0.233 294 P C 0.365 177.664 177.300 -0.002 0.000 1.167 294 P CA 0.051 63.161 63.100 0.018 0.000 0.770 294 P CB 0.121 31.811 31.700 -0.016 0.000 0.837 295 A N 0.897 123.716 122.820 -0.001 0.000 2.524 295 A HA 0.159 4.479 4.320 0.001 0.000 0.250 295 A C 0.423 177.989 177.584 -0.030 0.000 1.078 295 A CA -0.005 52.017 52.037 -0.024 0.000 0.761 295 A CB -0.875 18.122 19.000 -0.004 0.000 1.012 295 A HN 0.100 nan 8.150 nan 0.000 0.500 296 I N 3.107 123.613 120.570 -0.107 0.000 2.395 296 I HA 0.212 4.382 4.170 0.001 0.000 0.289 296 I C 0.767 176.865 176.117 -0.031 0.000 1.023 296 I CA 0.139 61.349 61.300 -0.150 0.000 1.350 296 I CB 0.818 38.540 38.000 -0.463 0.000 1.409 296 I HN 0.660 nan 8.210 nan 0.000 0.507 297 R N 4.363 124.897 120.500 0.056 0.000 2.460 297 R HA 0.483 4.824 4.340 0.001 0.000 0.303 297 R C -0.560 175.646 176.300 -0.157 0.000 0.968 297 R CA -0.531 55.544 56.100 -0.042 0.000 0.889 297 R CB 1.798 32.136 30.300 0.064 0.000 1.123 297 R HN 0.737 nan 8.270 nan 0.000 0.455 298 S N 1.622 117.030 115.700 -0.486 0.000 2.537 298 S HA 0.556 5.026 4.470 0.001 0.000 0.301 298 S C -0.996 173.045 174.600 -0.932 0.000 1.092 298 S CA -0.810 57.022 58.200 -0.613 0.000 1.048 298 S CB 1.064 64.040 63.200 -0.374 0.000 1.053 298 S HN 0.574 nan 8.310 nan 0.000 0.501 299 Y N 0.205 120.432 120.300 -0.122 0.000 2.422 299 Y HA 0.550 5.101 4.550 0.001 0.000 0.344 299 Y C 0.192 176.129 175.900 0.063 0.000 1.097 299 Y CA -0.910 57.226 58.100 0.060 0.000 1.307 299 Y CB 0.968 39.486 38.460 0.096 0.000 1.102 299 Y HN 1.035 nan 8.280 nan 0.000 0.520 300 A N 3.427 126.324 122.820 0.128 0.000 2.409 300 A HA 0.320 4.640 4.320 0.001 0.000 0.262 300 A C 1.158 178.867 177.584 0.208 0.000 1.113 300 A CA -0.333 51.755 52.037 0.084 0.000 0.790 300 A CB 0.573 19.572 19.000 -0.003 0.000 1.046 300 A HN 1.018 nan 8.150 nan 0.000 0.496 301 M N 2.351 122.062 119.600 0.184 0.000 2.117 301 M HA -0.156 4.324 4.480 0.001 0.000 0.262 301 M C 1.582 177.984 176.300 0.169 0.000 1.065 301 M CA 1.690 57.117 55.300 0.213 0.000 1.114 301 M CB -0.185 32.490 32.600 0.124 0.000 1.361 301 M HN 0.827 nan 8.290 nan 0.000 0.408 302 A N 0.503 123.365 122.820 0.070 0.000 2.906 302 A HA 0.143 4.463 4.320 0.001 0.000 0.289 302 A C -0.311 177.227 177.584 -0.076 0.000 1.675 302 A CA 0.320 52.362 52.037 0.009 0.000 1.372 302 A CB -0.510 18.491 19.000 0.001 0.000 1.091 302 A HN 0.446 nan 8.150 nan 0.000 0.579 303 D N -0.588 119.696 120.400 -0.194 0.000 2.559 303 D HA 0.105 4.745 4.640 0.001 0.000 0.431 303 D C -1.154 174.555 176.300 -0.984 0.000 1.221 303 D CA 0.534 54.209 54.000 -0.542 0.000 1.007 303 D CB -0.105 40.347 40.800 -0.580 0.000 1.539 303 D HN 0.595 nan 8.370 nan 0.000 0.407 304 Y N -0.524 119.777 120.300 0.002 0.000 3.037 304 Y HA -0.072 4.479 4.550 0.001 0.000 0.141 304 Y C -0.608 175.288 175.900 -0.008 0.000 2.402 304 Y CA -1.223 56.874 58.100 -0.005 0.000 1.272 304 Y CB -2.440 36.013 38.460 -0.013 0.000 1.849 304 Y HN -0.114 nan 8.280 nan 0.000 0.321 305 D N 2.753 123.216 120.400 0.106 0.000 2.367 305 D HA 0.167 4.808 4.640 0.001 0.000 0.255 305 D C 0.916 177.262 176.300 0.076 0.000 1.300 305 D CA -0.012 54.028 54.000 0.066 0.000 0.959 305 D CB 0.684 41.512 40.800 0.046 0.000 1.064 305 D HN 0.405 nan 8.370 nan 0.000 0.509 306 M N 1.859 121.495 119.600 0.060 0.000 2.558 306 M HA -0.005 4.475 4.480 0.001 0.000 0.255 306 M C 0.836 177.153 176.300 0.029 0.000 1.113 306 M CA 0.459 55.784 55.300 0.041 0.000 1.097 306 M CB -0.111 32.504 32.600 0.025 0.000 1.426 306 M HN 0.320 nan 8.290 nan 0.000 0.488 307 D N 0.405 120.822 120.400 0.029 0.000 2.355 307 D HA 0.019 4.660 4.640 0.001 0.000 0.218 307 D C 1.071 177.391 176.300 0.034 0.000 1.004 307 D CA 0.148 54.164 54.000 0.026 0.000 0.880 307 D CB 0.301 41.112 40.800 0.018 0.000 0.911 307 D HN 0.341 nan 8.370 nan 0.000 0.528 308 S N -0.502 115.223 115.700 0.042 0.000 2.617 308 S HA 0.075 4.545 4.470 0.001 0.000 0.255 308 S C 1.217 175.857 174.600 0.067 0.000 1.318 308 S CA -0.088 58.141 58.200 0.049 0.000 0.978 308 S CB 1.748 64.979 63.200 0.051 0.000 0.961 308 S HN -0.016 nan 8.310 nan 0.000 0.582 309 S N -0.436 115.308 115.700 0.074 0.000 2.559 309 S HA 0.206 4.676 4.470 0.001 0.000 0.226 309 S C 0.083 174.774 174.600 0.153 0.000 1.030 309 S CA -0.211 58.048 58.200 0.099 0.000 0.956 309 S CB -0.485 62.750 63.200 0.059 0.000 0.900 309 S HN 0.856 nan 8.310 nan 0.000 0.510 310 E N 0.897 121.170 120.200 0.121 0.000 2.369 310 E HA 0.443 4.794 4.350 0.001 0.000 0.270 310 E C -1.252 175.367 176.600 0.030 0.000 0.909 310 E CA -1.114 55.369 56.400 0.139 0.000 0.775 310 E CB 0.573 30.330 29.700 0.095 0.000 1.270 310 E HN 0.020 nan 8.360 nan 0.000 0.445 311 L N 2.142 123.346 121.223 -0.032 0.000 2.540 311 L HA 0.147 4.488 4.340 0.001 0.000 0.276 311 L C 0.317 177.098 176.870 -0.148 0.000 1.212 311 L CA 0.478 55.198 54.840 -0.200 0.000 0.893 311 L CB -0.415 41.481 42.059 -0.273 0.000 1.138 311 L HN 0.622 nan 8.230 nan 0.000 0.491 312 I N 1.117 121.574 120.570 -0.189 0.000 2.530 312 I HA 0.619 4.789 4.170 0.001 0.000 0.297 312 I C -0.237 175.733 176.117 -0.244 0.000 1.011 312 I CA -0.117 61.079 61.300 -0.173 0.000 1.107 312 I CB 2.055 39.992 38.000 -0.106 0.000 1.285 312 I HN 0.533 nan 8.210 nan 0.000 0.436 313 S N 6.709 122.292 115.700 -0.195 0.000 2.733 313 S HA 0.543 5.014 4.470 0.001 0.000 0.307 313 S C -1.138 173.361 174.600 -0.169 0.000 1.127 313 S CA -0.563 57.507 58.200 -0.216 0.000 1.097 313 S CB 1.181 64.266 63.200 -0.192 0.000 1.003 313 S HN 0.864 nan 8.310 nan 0.000 0.477 314 V N 4.977 124.769 119.914 -0.203 0.000 2.459 314 V HA 0.950 5.071 4.120 0.001 0.000 0.295 314 V C 0.029 176.047 176.094 -0.127 0.000 1.029 314 V CA -0.200 62.028 62.300 -0.119 0.000 0.874 314 V CB 0.994 32.781 31.823 -0.060 0.000 0.985 314 V HN 1.110 nan 8.190 nan 0.000 0.438 315 A N 6.156 128.946 122.820 -0.051 0.000 2.311 315 A HA 1.011 5.331 4.320 0.001 0.000 0.334 315 A C 0.077 177.669 177.584 0.013 0.000 1.139 315 A CA -0.381 51.625 52.037 -0.051 0.000 0.830 315 A CB 0.834 19.806 19.000 -0.048 0.000 1.234 315 A HN 1.428 nan 8.150 nan 0.000 0.483 316 R N 0.000 120.511 120.500 0.018 0.000 2.786 316 R HA 0.000 4.340 4.340 0.001 0.000 0.208 316 R CA 0.000 56.140 56.100 0.066 0.000 0.921 316 R CB 0.000 30.338 30.300 0.064 0.000 0.687 316 R HN 0.000 nan 8.270 nan 0.000 0.535