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 1nny_1_A DATA FIRST_RESID 2 DATA SEQUENCE EMEKEFEQID KSGSWAAIYQ DIRHEASDFP CRVAKLPKNK NRNRYRDVSP DATA SEQUENCE FDHSRIKLHQ EDNDYINASL IKMEEAQRSY ILTQGPLPNT CGHFWEMVWE DATA SEQUENCE QKSRGVVMLN RVMEKGSLKC AQYWPQKEEK EMIFEDTNLK LTLISEDIKS DATA SEQUENCE YYTVRQLELE NLTTQETREI LHFHYTTWPD FGVPESPASF LNFLFKVRES DATA SEQUENCE GSLSPEHGPV VVHCSAGIGR SGTFCLADTC LLLMDKRKDP SSVDIKKVLL DATA SEQUENCE EMRKFRMGLI QTADQLRFSY LAVIEGAKFI MGD 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 2 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.647 176.600 0.079 0.000 1.382 2 E CA 0.000 56.432 56.400 0.053 0.000 0.976 2 E CB 0.000 29.733 29.700 0.054 0.000 0.812 3 M N -1.041 118.616 119.600 0.094 0.000 2.312 3 M HA 0.366 4.845 4.480 -0.002 0.000 0.260 3 M C 1.581 178.005 176.300 0.207 0.000 1.253 3 M CA 0.221 55.612 55.300 0.152 0.000 1.114 3 M CB 0.361 33.011 32.600 0.084 0.000 1.660 3 M HN 0.356 nan 8.290 nan 0.000 0.581 4 E N 2.258 122.540 120.200 0.136 0.000 2.023 4 E HA -0.234 4.115 4.350 -0.002 0.000 0.196 4 E C 1.983 178.698 176.600 0.192 0.000 1.003 4 E CA 2.312 58.795 56.400 0.138 0.000 0.809 4 E CB -0.027 29.722 29.700 0.080 0.000 0.755 4 E HN 0.442 nan 8.360 nan 0.000 0.449 5 K N 0.895 121.378 120.400 0.138 0.000 2.148 5 K HA -0.117 4.201 4.320 -0.002 0.000 0.204 5 K C 2.042 178.715 176.600 0.122 0.000 1.050 5 K CA 1.782 58.140 56.287 0.119 0.000 0.942 5 K CB -0.332 32.212 32.500 0.073 0.000 0.724 5 K HN 0.311 nan 8.250 nan 0.000 0.446 6 E N -0.898 119.385 120.200 0.139 0.000 2.085 6 E HA -0.221 4.127 4.350 -0.002 0.000 0.194 6 E C 1.721 178.372 176.600 0.085 0.000 0.994 6 E CA 1.242 57.703 56.400 0.101 0.000 0.801 6 E CB -0.288 29.508 29.700 0.159 0.000 0.743 6 E HN 0.387 nan 8.360 nan 0.000 0.453 7 F N 1.720 121.722 119.950 0.088 0.000 2.126 7 F HA -0.196 4.330 4.527 -0.001 0.000 0.299 7 F C 2.210 178.046 175.800 0.060 0.000 1.096 7 F CA 1.987 60.056 58.000 0.115 0.000 1.255 7 F CB -0.215 38.939 39.000 0.256 0.000 0.997 7 F HN 0.064 nan 8.300 nan 0.000 0.479 8 E N 0.410 120.722 120.200 0.186 0.000 2.012 8 E HA -0.262 4.087 4.350 -0.002 0.000 0.197 8 E C 2.154 178.717 176.600 -0.062 0.000 1.007 8 E CA 2.216 58.662 56.400 0.075 0.000 0.816 8 E CB -0.574 29.187 29.700 0.102 0.000 0.762 8 E HN 0.590 nan 8.360 nan 0.000 0.451 9 Q N 0.126 119.887 119.800 -0.066 0.000 1.967 9 Q HA -0.218 4.121 4.340 -0.002 0.000 0.210 9 Q C 2.488 178.355 176.000 -0.222 0.000 1.005 9 Q CA 2.327 58.061 55.803 -0.114 0.000 0.862 9 Q CB -0.549 28.132 28.738 -0.095 0.000 0.939 9 Q HN 0.390 nan 8.270 nan 0.000 0.417 10 I N 0.986 121.340 120.570 -0.361 0.000 2.113 10 I HA -0.350 3.819 4.170 -0.002 0.000 0.242 10 I C 2.387 178.118 176.117 -0.643 0.000 1.064 10 I CA 1.428 62.344 61.300 -0.640 0.000 1.320 10 I CB -0.574 36.757 38.000 -1.115 0.000 1.028 10 I HN 0.355 nan 8.210 nan 0.000 0.406 11 D N 2.025 122.117 120.400 -0.513 0.000 2.088 11 D HA -0.221 4.417 4.640 -0.002 0.000 0.191 11 D C 1.630 177.874 176.300 -0.094 0.000 0.992 11 D CA 1.587 55.488 54.000 -0.166 0.000 0.831 11 D CB -0.096 40.543 40.800 -0.268 0.000 0.973 11 D HN 0.435 nan 8.370 nan 0.000 0.447 12 K N -0.225 120.116 120.400 -0.099 0.000 2.878 12 K HA 0.150 4.468 4.320 -0.002 0.000 0.242 12 K C 0.496 177.056 176.600 -0.066 0.000 0.985 12 K CA 0.204 56.460 56.287 -0.053 0.000 1.168 12 K CB 0.256 32.737 32.500 -0.031 0.000 0.993 12 K HN -0.159 nan 8.250 nan 0.000 0.476 13 S N -0.360 115.282 115.700 -0.096 0.000 2.820 13 S HA 0.189 4.657 4.470 -0.002 0.000 0.265 13 S C 0.771 175.322 174.600 -0.081 0.000 1.043 13 S CA -0.150 57.993 58.200 -0.095 0.000 1.245 13 S CB 1.226 64.345 63.200 -0.135 0.000 1.187 13 S HN 0.665 nan 8.310 nan 0.000 0.673 14 G N 2.152 110.919 108.800 -0.055 0.000 2.283 14 G HA2 -0.295 3.663 3.960 -0.002 0.000 0.280 14 G HA3 -0.295 3.663 3.960 -0.002 0.000 0.280 14 G C 0.580 175.457 174.900 -0.038 0.000 1.029 14 G CA 0.765 45.868 45.100 0.006 0.000 0.840 14 G HN 0.529 nan 8.290 nan 0.000 0.505 15 S N -1.451 114.141 115.700 -0.180 0.000 2.527 15 S HA 0.065 4.534 4.470 -0.002 0.000 0.222 15 S C 1.841 176.311 174.600 -0.217 0.000 0.985 15 S CA 0.939 59.002 58.200 -0.228 0.000 0.921 15 S CB -0.165 62.831 63.200 -0.338 0.000 0.772 15 S HN 0.654 nan 8.310 nan 0.000 0.529 16 W N 2.541 123.790 121.300 -0.087 0.000 2.301 16 W HA -0.253 4.406 4.660 -0.002 0.000 0.325 16 W C 2.797 179.329 176.519 0.022 0.000 1.250 16 W CA 1.134 58.441 57.345 -0.065 0.000 1.261 16 W CB -0.771 28.633 29.460 -0.093 0.000 1.157 16 W HN 0.286 nan 8.180 nan 0.000 0.473 17 A N 0.441 123.419 122.820 0.263 0.000 1.917 17 A HA -0.195 4.123 4.320 -0.002 0.000 0.219 17 A C 2.028 179.719 177.584 0.178 0.000 1.182 17 A CA 2.846 55.012 52.037 0.215 0.000 0.633 17 A CB -1.416 17.668 19.000 0.141 0.000 0.819 17 A HN 0.282 nan 8.150 nan 0.000 0.448 18 A N -0.138 122.738 122.820 0.093 0.000 1.877 18 A HA -0.073 4.246 4.320 -0.002 0.000 0.216 18 A C 2.146 179.760 177.584 0.050 0.000 1.186 18 A CA 1.522 53.585 52.037 0.044 0.000 0.620 18 A CB -0.616 18.380 19.000 -0.008 0.000 0.822 18 A HN 0.516 nan 8.150 nan 0.000 0.443 19 I N -1.995 118.604 120.570 0.049 0.000 2.142 19 I HA -0.279 3.889 4.170 -0.002 0.000 0.240 19 I C 2.481 178.686 176.117 0.147 0.000 1.078 19 I CA 1.927 63.263 61.300 0.061 0.000 1.343 19 I CB -0.624 37.380 38.000 0.006 0.000 1.046 19 I HN 0.502 nan 8.210 nan 0.000 0.405 20 Y N 2.131 122.505 120.300 0.124 0.000 2.102 20 Y HA -0.353 4.195 4.550 -0.002 0.000 0.280 20 Y C 2.714 178.679 175.900 0.107 0.000 1.178 20 Y CA 1.772 59.956 58.100 0.141 0.000 1.146 20 Y CB -0.519 38.031 38.460 0.150 0.000 0.968 20 Y HN 0.207 nan 8.280 nan 0.000 0.504 21 Q N 0.198 119.956 119.800 -0.071 0.000 2.124 21 Q HA -0.187 4.151 4.340 -0.002 0.000 0.202 21 Q C 1.930 177.884 176.000 -0.077 0.000 0.977 21 Q CA 1.701 57.421 55.803 -0.138 0.000 0.850 21 Q CB -0.549 28.176 28.738 -0.021 0.000 0.901 21 Q HN 0.616 nan 8.270 nan 0.000 0.429 22 D N 0.312 120.705 120.400 -0.012 0.000 2.117 22 D HA -0.099 4.540 4.640 -0.002 0.000 0.197 22 D C 2.063 178.386 176.300 0.038 0.000 0.987 22 D CA 0.717 54.742 54.000 0.043 0.000 0.829 22 D CB -0.085 40.742 40.800 0.044 0.000 0.961 22 D HN 0.268 nan 8.370 nan 0.000 0.460 23 I N 0.869 121.433 120.570 -0.010 0.000 2.179 23 I HA -0.251 3.918 4.170 -0.002 0.000 0.242 23 I C 2.619 178.688 176.117 -0.080 0.000 1.088 23 I CA 0.996 62.288 61.300 -0.014 0.000 1.357 23 I CB -0.156 37.867 38.000 0.040 0.000 1.051 23 I HN -0.090 nan 8.210 nan 0.000 0.409 24 R N -0.280 120.091 120.500 -0.216 0.000 2.096 24 R HA -0.268 4.071 4.340 -0.002 0.000 0.240 24 R C 2.417 178.682 176.300 -0.059 0.000 1.139 24 R CA 2.095 58.082 56.100 -0.189 0.000 0.952 24 R CB -0.777 29.344 30.300 -0.297 0.000 0.854 24 R HN 0.440 nan 8.270 nan 0.000 0.436 25 H N 1.010 120.016 119.070 -0.108 0.000 2.387 25 H HA -0.074 4.481 4.556 -0.001 0.000 0.299 25 H C 1.442 176.735 175.328 -0.057 0.000 1.090 25 H CA 1.900 57.906 56.048 -0.070 0.000 1.332 25 H CB 0.128 29.854 29.762 -0.059 0.000 1.386 25 H HN 0.301 nan 8.280 nan 0.000 0.516 26 E N 0.278 120.362 120.200 -0.193 0.000 2.230 26 E HA 0.153 4.502 4.350 -0.002 0.000 0.192 26 E C 0.934 177.438 176.600 -0.161 0.000 0.987 26 E CA 0.257 56.524 56.400 -0.221 0.000 0.841 26 E CB 0.087 29.738 29.700 -0.081 0.000 0.783 26 E HN 0.511 nan 8.360 nan 0.000 0.481 27 A N 1.864 124.625 122.820 -0.099 0.000 2.609 27 A HA -0.012 4.307 4.320 -0.002 0.000 0.232 27 A C 0.433 177.945 177.584 -0.121 0.000 1.041 27 A CA 0.105 52.109 52.037 -0.055 0.000 0.753 27 A CB 0.144 19.145 19.000 0.001 0.000 0.966 27 A HN 0.092 nan 8.150 nan 0.000 0.510 28 S N 0.832 116.453 115.700 -0.133 0.000 2.579 28 S HA 0.300 4.768 4.470 -0.002 0.000 0.275 28 S C -0.082 174.252 174.600 -0.443 0.000 1.345 28 S CA -0.043 57.930 58.200 -0.378 0.000 1.031 28 S CB 0.609 63.550 63.200 -0.431 0.000 0.892 28 S HN 0.742 nan 8.310 nan 0.000 0.529 29 D N 0.689 120.638 120.400 -0.751 0.000 2.542 29 D HA 0.521 5.159 4.640 -0.002 0.000 0.252 29 D C -1.466 174.360 176.300 -0.791 0.000 1.222 29 D CA -0.389 53.296 54.000 -0.525 0.000 0.895 29 D CB 0.303 40.937 40.800 -0.276 0.000 1.207 29 D HN 0.190 nan 8.370 nan 0.000 0.558 30 F N 2.698 122.380 119.950 -0.448 0.000 2.598 30 F HA 0.561 5.087 4.527 -0.001 0.000 0.327 30 F C -1.693 174.074 175.800 -0.055 0.000 1.057 30 F CA -2.010 55.761 58.000 -0.382 0.000 0.957 30 F CB 1.323 39.897 39.000 -0.709 0.000 1.278 30 F HN 0.102 nan 8.300 nan 0.000 0.484 31 P HA 0.159 nan 4.420 nan 0.000 0.276 31 P C -0.774 176.680 177.300 0.256 0.000 1.243 31 P CA -0.147 63.077 63.100 0.207 0.000 0.768 31 P CB 0.725 32.510 31.700 0.142 0.000 0.856 32 C N 4.224 123.661 119.300 0.229 0.000 2.508 32 C HA 0.266 4.725 4.460 -0.002 0.000 0.330 32 C C 2.246 177.304 174.990 0.113 0.000 1.435 32 C CA -0.461 58.679 59.018 0.204 0.000 1.712 32 C CB -1.732 26.129 27.740 0.202 0.000 2.741 32 C HN 0.746 nan 8.230 nan 0.000 0.562 33 R N 1.083 121.641 120.500 0.096 0.000 2.097 33 R HA -0.141 4.198 4.340 -0.002 0.000 0.236 33 R C 1.742 178.048 176.300 0.009 0.000 1.135 33 R CA 2.124 58.254 56.100 0.049 0.000 0.934 33 R CB -0.284 30.047 30.300 0.050 0.000 0.846 33 R HN 0.421 nan 8.270 nan 0.000 0.431 34 V N 1.296 121.224 119.914 0.024 0.000 2.392 34 V HA -0.255 3.864 4.120 -0.002 0.000 0.249 34 V C 2.575 178.534 176.094 -0.224 0.000 1.059 34 V CA 1.956 64.237 62.300 -0.031 0.000 1.051 34 V CB -0.911 30.962 31.823 0.083 0.000 0.658 34 V HN 0.608 nan 8.190 nan 0.000 0.455 35 A N -0.259 122.469 122.820 -0.153 0.000 1.933 35 A HA -0.200 4.118 4.320 -0.002 0.000 0.218 35 A C 2.174 179.603 177.584 -0.258 0.000 1.175 35 A CA 1.725 53.571 52.037 -0.318 0.000 0.628 35 A CB -0.356 18.675 19.000 0.052 0.000 0.814 35 A HN 0.568 nan 8.150 nan 0.000 0.444 36 K N -0.430 119.898 120.400 -0.119 0.000 2.444 36 K HA 0.290 4.609 4.320 -0.002 0.000 0.193 36 K C -0.277 176.271 176.600 -0.087 0.000 1.024 36 K CA -0.289 55.952 56.287 -0.076 0.000 1.077 36 K CB -0.073 32.416 32.500 -0.017 0.000 0.833 36 K HN 0.405 nan 8.250 nan 0.000 0.517 37 L N 1.775 122.920 121.223 -0.129 0.000 2.490 37 L HA -0.001 4.338 4.340 -0.002 0.000 0.274 37 L C -1.469 175.344 176.870 -0.094 0.000 1.201 37 L CA -1.217 53.563 54.840 -0.100 0.000 0.869 37 L CB 0.454 42.445 42.059 -0.114 0.000 1.123 37 L HN -0.104 nan 8.230 nan 0.000 0.484 38 P HA -0.209 nan 4.420 nan 0.000 0.216 38 P C 1.092 178.367 177.300 -0.043 0.000 1.153 38 P CA 1.352 64.427 63.100 -0.041 0.000 0.858 38 P CB 0.082 31.768 31.700 -0.023 0.000 0.789 39 K N -1.349 119.024 120.400 -0.045 0.000 2.442 39 K HA -0.053 4.266 4.320 -0.002 0.000 0.198 39 K C 0.983 177.559 176.600 -0.041 0.000 1.044 39 K CA 1.265 57.533 56.287 -0.031 0.000 0.948 39 K CB -0.549 31.939 32.500 -0.021 0.000 0.762 39 K HN 0.088 nan 8.250 nan 0.000 0.472 40 N N 1.201 119.841 118.700 -0.100 0.000 2.236 40 N HA 0.007 4.746 4.740 -0.002 0.000 0.196 40 N C 0.871 176.330 175.510 -0.085 0.000 1.114 40 N CA 0.171 53.141 53.050 -0.134 0.000 0.859 40 N CB 0.587 38.805 38.487 -0.448 0.000 0.982 40 N HN 0.318 nan 8.380 nan 0.000 0.493 41 K N 1.918 122.284 120.400 -0.057 0.000 2.074 41 K HA -0.142 4.177 4.320 -0.002 0.000 0.209 41 K C 1.102 177.702 176.600 -0.001 0.000 1.048 41 K CA 1.518 57.788 56.287 -0.029 0.000 0.926 41 K CB -0.079 32.410 32.500 -0.018 0.000 0.713 41 K HN 0.410 nan 8.250 nan 0.000 0.444 42 N N -0.817 117.891 118.700 0.014 0.000 2.362 42 N HA -0.020 4.719 4.740 -0.002 0.000 0.204 42 N C 0.890 176.432 175.510 0.053 0.000 1.166 42 N CA -0.216 52.849 53.050 0.025 0.000 0.831 42 N CB 0.301 38.803 38.487 0.025 0.000 1.008 42 N HN 0.099 nan 8.380 nan 0.000 0.472 43 R N -0.429 120.125 120.500 0.091 0.000 2.365 43 R HA 0.199 4.537 4.340 -0.002 0.000 0.223 43 R C -0.502 175.891 176.300 0.154 0.000 0.899 43 R CA -0.171 56.031 56.100 0.171 0.000 1.059 43 R CB 0.285 30.780 30.300 0.326 0.000 1.086 43 R HN 0.253 nan 8.270 nan 0.000 0.522 44 N N 0.945 119.699 118.700 0.090 0.000 2.372 44 N HA 0.124 4.863 4.740 -0.002 0.000 0.291 44 N C 0.155 175.626 175.510 -0.065 0.000 1.024 44 N CA -0.197 52.883 53.050 0.049 0.000 0.873 44 N CB 2.212 40.743 38.487 0.073 0.000 1.206 44 N HN 0.014 nan 8.380 nan 0.000 0.486 45 R N 1.802 122.192 120.500 -0.184 0.000 2.073 45 R HA 0.003 4.342 4.340 -0.002 0.000 0.229 45 R C -0.356 175.620 176.300 -0.539 0.000 1.120 45 R CA 1.358 57.182 56.100 -0.459 0.000 0.967 45 R CB 0.195 30.046 30.300 -0.748 0.000 0.862 45 R HN 0.491 nan 8.270 nan 0.000 0.436 46 Y N -0.658 119.652 120.300 0.017 0.000 2.391 46 Y HA 0.356 4.905 4.550 -0.002 0.000 0.341 46 Y C 0.666 176.578 175.900 0.021 0.000 0.965 46 Y CA -1.142 56.968 58.100 0.016 0.000 1.067 46 Y CB 1.520 39.987 38.460 0.011 0.000 1.199 46 Y HN -0.160 nan 8.280 nan 0.000 0.450 47 R N 1.052 121.654 120.500 0.169 0.000 2.193 47 R HA -0.129 4.210 4.340 -0.002 0.000 0.229 47 R C 0.398 176.757 176.300 0.098 0.000 1.110 47 R CA 1.754 57.915 56.100 0.101 0.000 0.988 47 R CB 0.082 30.427 30.300 0.075 0.000 0.871 47 R HN 0.869 nan 8.270 nan 0.000 0.458 48 D N -0.841 119.629 120.400 0.117 0.000 2.358 48 D HA 0.004 4.643 4.640 -0.002 0.000 0.224 48 D C -0.359 175.992 176.300 0.084 0.000 1.123 48 D CA 0.003 54.053 54.000 0.083 0.000 0.833 48 D CB 0.483 41.316 40.800 0.055 0.000 0.946 48 D HN -0.093 nan 8.370 nan 0.000 0.505 49 V N 0.858 120.843 119.914 0.118 0.000 2.385 49 V HA 0.346 4.465 4.120 -0.002 0.000 0.277 49 V C -0.461 175.679 176.094 0.076 0.000 1.012 49 V CA -0.555 61.804 62.300 0.098 0.000 0.832 49 V CB 1.179 33.102 31.823 0.168 0.000 1.028 49 V HN 0.068 nan 8.190 nan 0.000 0.436 50 S N 5.821 121.541 115.700 0.034 0.000 2.599 50 S HA 0.722 5.191 4.470 -0.002 0.000 0.294 50 S C -2.876 171.693 174.600 -0.052 0.000 1.094 50 S CA -1.307 56.919 58.200 0.045 0.000 0.931 50 S CB 2.685 65.934 63.200 0.082 0.000 1.093 50 S HN 0.540 nan 8.310 nan 0.000 0.488 51 P HA 0.383 nan 4.420 nan 0.000 0.285 51 P C -1.041 176.268 177.300 0.014 0.000 1.259 51 P CA -0.479 62.571 63.100 -0.083 0.000 0.794 51 P CB 0.270 31.962 31.700 -0.014 0.000 0.940 52 F N 1.567 121.536 119.950 0.031 0.000 2.506 52 F HA 0.019 4.544 4.527 -0.002 0.000 0.351 52 F C 1.890 177.669 175.800 -0.035 0.000 1.136 52 F CA 0.272 58.283 58.000 0.018 0.000 1.298 52 F CB -0.374 38.593 39.000 -0.056 0.000 1.145 52 F HN 0.307 nan 8.300 nan 0.000 0.593 53 D N 0.410 120.950 120.400 0.233 0.000 2.144 53 D HA -0.214 4.425 4.640 -0.002 0.000 0.199 53 D C 2.049 178.406 176.300 0.096 0.000 0.984 53 D CA 2.034 56.121 54.000 0.145 0.000 0.834 53 D CB -0.471 40.410 40.800 0.135 0.000 0.955 53 D HN 0.796 nan 8.370 nan 0.000 0.465 54 H N 0.393 119.496 119.070 0.055 0.000 2.421 54 H HA 0.003 4.557 4.556 -0.002 0.000 0.298 54 H C 1.373 176.733 175.328 0.052 0.000 1.087 54 H CA 1.846 57.882 56.048 -0.020 0.000 1.330 54 H CB -0.263 29.372 29.762 -0.212 0.000 1.388 54 H HN 0.053 nan 8.280 nan 0.000 0.526 55 S N 0.472 115.960 115.700 -0.353 0.000 2.663 55 S HA 0.168 4.637 4.470 -0.002 0.000 0.243 55 S C 0.621 175.208 174.600 -0.022 0.000 1.009 55 S CA -0.839 57.296 58.200 -0.108 0.000 0.988 55 S CB -0.087 63.060 63.200 -0.089 0.000 0.896 55 S HN 0.651 nan 8.310 nan 0.000 0.502 56 R N 0.989 121.482 120.500 -0.012 0.000 2.641 56 R HA 0.395 4.734 4.340 -0.002 0.000 0.269 56 R C -0.434 175.852 176.300 -0.023 0.000 1.074 56 R CA -0.601 55.490 56.100 -0.015 0.000 1.133 56 R CB 0.247 30.562 30.300 0.025 0.000 1.029 56 R HN 0.122 nan 8.270 nan 0.000 0.488 57 I N 2.390 122.918 120.570 -0.071 0.000 2.365 57 I HA 0.193 4.362 4.170 -0.002 0.000 0.291 57 I C 0.308 176.378 176.117 -0.077 0.000 1.004 57 I CA -0.484 60.773 61.300 -0.072 0.000 1.311 57 I CB 1.215 39.145 38.000 -0.115 0.000 1.401 57 I HN 0.644 nan 8.210 nan 0.000 0.491 58 K N 6.448 126.838 120.400 -0.017 0.000 2.159 58 K HA 0.574 4.892 4.320 -0.002 0.000 0.266 58 K C -0.654 175.955 176.600 0.015 0.000 0.975 58 K CA -0.729 55.565 56.287 0.011 0.000 0.865 58 K CB 1.874 34.416 32.500 0.070 0.000 1.087 58 K HN 0.392 nan 8.250 nan 0.000 0.446 59 L N 2.893 124.102 121.223 -0.022 0.000 2.395 59 L HA 0.176 4.515 4.340 -0.002 0.000 0.269 59 L C 1.015 177.953 176.870 0.114 0.000 1.133 59 L CA -0.309 54.502 54.840 -0.047 0.000 0.812 59 L CB 0.405 42.410 42.059 -0.089 0.000 1.125 59 L HN 0.710 nan 8.230 nan 0.000 0.452 60 H N 0.575 119.652 119.070 0.011 0.000 2.566 60 H HA 0.007 4.562 4.556 -0.002 0.000 0.280 60 H C 0.063 175.405 175.328 0.023 0.000 1.042 60 H CA -0.468 55.595 56.048 0.024 0.000 1.168 60 H CB 0.126 29.916 29.762 0.047 0.000 1.340 60 H HN 0.560 nan 8.280 nan 0.000 0.597 61 Q N 0.381 120.252 119.800 0.119 0.000 2.221 61 Q HA 0.189 4.528 4.340 -0.002 0.000 0.242 61 Q C -0.024 176.009 176.000 0.055 0.000 0.940 61 Q CA -0.597 55.250 55.803 0.073 0.000 0.896 61 Q CB 1.354 30.120 28.738 0.046 0.000 1.226 61 Q HN 0.328 nan 8.270 nan 0.000 0.463 62 E N 0.616 120.842 120.200 0.043 0.000 2.400 62 E HA -0.087 4.261 4.350 -0.002 0.000 0.195 62 E C 0.472 177.088 176.600 0.027 0.000 1.012 62 E CA 0.519 56.939 56.400 0.033 0.000 0.875 62 E CB 0.275 29.992 29.700 0.029 0.000 0.859 62 E HN 0.767 nan 8.360 nan 0.000 0.498 63 D N 1.223 121.639 120.400 0.027 0.000 2.096 63 D HA -0.139 4.500 4.640 -0.002 0.000 0.200 63 D C 0.363 176.674 176.300 0.019 0.000 0.980 63 D CA 1.096 55.110 54.000 0.024 0.000 0.860 63 D CB 0.248 41.066 40.800 0.030 0.000 1.005 63 D HN -0.075 nan 8.370 nan 0.000 0.449 64 N N -0.734 117.970 118.700 0.007 0.000 2.500 64 N HA 0.121 4.859 4.740 -0.002 0.000 0.291 64 N C -1.508 173.992 175.510 -0.017 0.000 1.092 64 N CA -0.469 52.584 53.050 0.006 0.000 0.890 64 N CB 1.627 40.115 38.487 0.002 0.000 1.466 64 N HN 0.114 nan 8.380 nan 0.000 0.507 65 D N 1.753 122.165 120.400 0.021 0.000 2.325 65 D HA -0.002 4.637 4.640 -0.002 0.000 0.225 65 D C -0.037 176.265 176.300 0.004 0.000 1.096 65 D CA -0.042 53.963 54.000 0.008 0.000 0.844 65 D CB -0.474 40.351 40.800 0.042 0.000 0.925 65 D HN 0.392 nan 8.370 nan 0.000 0.513 66 Y N 0.852 121.093 120.300 -0.099 0.000 2.299 66 Y HA 0.495 5.044 4.550 -0.002 0.000 0.326 66 Y C -0.420 175.410 175.900 -0.117 0.000 1.164 66 Y CA -0.781 57.269 58.100 -0.085 0.000 1.234 66 Y CB 0.629 39.055 38.460 -0.056 0.000 1.219 66 Y HN 0.030 nan 8.280 nan 0.000 0.497 67 I N 5.361 125.250 120.570 -1.135 0.000 2.787 67 I HA 0.196 4.365 4.170 -0.002 0.000 0.294 67 I C -1.583 173.910 176.117 -1.039 0.000 1.365 67 I CA -0.840 59.985 61.300 -0.791 0.000 1.029 67 I CB 1.717 39.501 38.000 -0.360 0.000 1.313 67 I HN 0.652 nan 8.210 nan 0.000 0.431 68 N N 5.970 124.331 118.700 -0.565 0.000 2.605 68 N HA 0.535 5.273 4.740 -0.002 0.000 0.258 68 N C -1.204 174.183 175.510 -0.205 0.000 1.156 68 N CA 0.270 53.145 53.050 -0.292 0.000 1.008 68 N CB 0.401 38.858 38.487 -0.051 0.000 1.354 68 N HN 0.662 nan 8.380 nan 0.000 0.509 69 A N 1.741 124.429 122.820 -0.221 0.000 2.540 69 A HA 0.580 4.899 4.320 -0.002 0.000 0.297 69 A C -0.958 176.560 177.584 -0.110 0.000 1.056 69 A CA -0.659 51.291 52.037 -0.145 0.000 0.700 69 A CB 1.074 19.974 19.000 -0.167 0.000 1.280 69 A HN 0.351 nan 8.150 nan 0.000 0.398 70 S N 0.565 116.226 115.700 -0.065 0.000 2.532 70 S HA 0.646 5.115 4.470 -0.002 0.000 0.301 70 S C -0.853 173.750 174.600 0.006 0.000 1.083 70 S CA -0.500 57.684 58.200 -0.027 0.000 1.025 70 S CB 1.556 64.742 63.200 -0.022 0.000 1.056 70 S HN 1.046 nan 8.310 nan 0.000 0.494 71 L N 3.535 124.772 121.223 0.025 0.000 2.259 71 L HA 0.534 4.873 4.340 -0.002 0.000 0.288 71 L C -1.420 175.428 176.870 -0.038 0.000 1.051 71 L CA -0.342 54.499 54.840 0.002 0.000 0.824 71 L CB -0.143 41.910 42.059 -0.010 0.000 1.206 71 L HN 0.468 nan 8.230 nan 0.000 0.429 72 I N 5.203 125.741 120.570 -0.053 0.000 2.322 72 I HA 0.254 4.422 4.170 -0.002 0.000 0.292 72 I C 0.289 176.168 176.117 -0.395 0.000 1.060 72 I CA 0.159 61.314 61.300 -0.241 0.000 1.309 72 I CB 0.625 38.663 38.000 0.064 0.000 1.415 72 I HN 0.506 nan 8.210 nan 0.000 0.492 73 K N 7.202 127.045 120.400 -0.927 0.000 2.404 73 K HA 0.447 4.766 4.320 -0.002 0.000 0.257 73 K C -1.012 175.320 176.600 -0.446 0.000 1.026 73 K CA -0.620 55.339 56.287 -0.546 0.000 0.951 73 K CB 0.571 32.832 32.500 -0.399 0.000 1.203 73 K HN 0.377 nan 8.250 nan 0.000 0.446 74 M N 3.674 123.152 119.600 -0.204 0.000 2.094 74 M HA 0.100 4.579 4.480 -0.002 0.000 0.348 74 M C 0.942 177.219 176.300 -0.038 0.000 1.267 74 M CA 0.131 55.396 55.300 -0.059 0.000 1.125 74 M CB 0.786 33.401 32.600 0.025 0.000 1.527 74 M HN 0.702 nan 8.290 nan 0.000 0.447 75 E N 2.609 122.814 120.200 0.008 0.000 2.031 75 E HA -0.216 4.133 4.350 -0.002 0.000 0.193 75 E C 1.467 178.072 176.600 0.008 0.000 0.994 75 E CA 1.629 58.036 56.400 0.013 0.000 0.800 75 E CB 0.294 30.023 29.700 0.049 0.000 0.752 75 E HN 0.784 nan 8.360 nan 0.000 0.447 76 E N -0.322 119.892 120.200 0.024 0.000 2.072 76 E HA -0.164 4.185 4.350 -0.002 0.000 0.191 76 E C 1.746 178.348 176.600 0.003 0.000 0.985 76 E CA 0.992 57.402 56.400 0.017 0.000 0.801 76 E CB -0.106 29.611 29.700 0.027 0.000 0.750 76 E HN 0.279 nan 8.360 nan 0.000 0.452 77 A N 0.219 123.041 122.820 0.004 0.000 2.167 77 A HA -0.053 4.266 4.320 -0.002 0.000 0.214 77 A C 0.557 178.119 177.584 -0.037 0.000 1.151 77 A CA 0.564 52.596 52.037 -0.008 0.000 0.735 77 A CB -0.158 18.849 19.000 0.010 0.000 0.802 77 A HN 0.408 nan 8.150 nan 0.000 0.467 78 Q N -1.519 118.253 119.800 -0.046 0.000 2.453 78 Q HA -0.205 4.134 4.340 -0.002 0.000 0.330 78 Q C -0.149 175.781 176.000 -0.116 0.000 1.417 78 Q CA 1.030 56.791 55.803 -0.070 0.000 0.902 78 Q CB -1.303 27.401 28.738 -0.056 0.000 1.154 78 Q HN 0.732 nan 8.270 nan 0.000 0.395 79 R N 0.007 120.410 120.500 -0.163 0.000 2.584 79 R HA 0.585 4.924 4.340 -0.002 0.000 0.276 79 R C -1.390 174.654 176.300 -0.427 0.000 1.046 79 R CA -0.324 55.592 56.100 -0.306 0.000 0.906 79 R CB 1.924 32.027 30.300 -0.329 0.000 1.215 79 R HN 0.091 nan 8.270 nan 0.000 0.449 80 S N 2.315 117.715 115.700 -0.499 0.000 2.532 80 S HA 0.655 5.123 4.470 -0.002 0.000 0.301 80 S C -1.688 172.583 174.600 -0.547 0.000 1.083 80 S CA -0.437 57.512 58.200 -0.418 0.000 1.025 80 S CB 0.967 64.030 63.200 -0.227 0.000 1.056 80 S HN 0.432 nan 8.310 nan 0.000 0.494 81 Y N 0.547 120.803 120.300 -0.074 0.000 2.504 81 Y HA 0.554 5.103 4.550 -0.002 0.000 0.344 81 Y C -0.450 175.421 175.900 -0.047 0.000 1.023 81 Y CA -0.871 57.209 58.100 -0.034 0.000 1.020 81 Y CB 1.049 39.514 38.460 0.008 0.000 1.282 81 Y HN 0.429 nan 8.280 nan 0.000 0.454 82 I N 4.095 124.735 120.570 0.115 0.000 2.354 82 I HA 0.263 4.432 4.170 -0.002 0.000 0.286 82 I C -1.186 174.955 176.117 0.040 0.000 1.007 82 I CA -0.571 60.746 61.300 0.029 0.000 1.167 82 I CB 0.902 38.872 38.000 -0.050 0.000 1.320 82 I HN 0.340 nan 8.210 nan 0.000 0.458 83 L N 6.263 127.508 121.223 0.037 0.000 2.289 83 L HA 0.555 4.894 4.340 -0.002 0.000 0.285 83 L C 0.230 177.103 176.870 0.005 0.000 1.049 83 L CA 0.366 55.224 54.840 0.030 0.000 0.804 83 L CB 1.637 43.712 42.059 0.026 0.000 1.195 83 L HN 0.514 nan 8.230 nan 0.000 0.428 84 T N 1.989 116.560 114.554 0.028 0.000 2.841 84 T HA 0.451 4.799 4.350 -0.002 0.000 0.296 84 T C -1.054 173.657 174.700 0.019 0.000 1.166 84 T CA -0.680 61.419 62.100 -0.001 0.000 1.007 84 T CB 1.356 70.213 68.868 -0.018 0.000 1.253 84 T HN 0.648 nan 8.240 nan 0.000 0.511 85 Q N 1.128 120.906 119.800 -0.037 0.000 2.312 85 Q HA 0.578 4.917 4.340 -0.002 0.000 0.236 85 Q C 0.513 176.395 176.000 -0.197 0.000 0.965 85 Q CA -0.856 54.914 55.803 -0.055 0.000 0.894 85 Q CB 0.394 29.087 28.738 -0.075 0.000 1.225 85 Q HN 0.761 nan 8.270 nan 0.000 0.478 86 G N 2.252 110.929 108.800 -0.205 0.000 2.340 86 G HA2 0.266 4.225 3.960 -0.002 0.000 0.245 86 G HA3 0.266 4.225 3.960 -0.002 0.000 0.245 86 G C -2.354 172.290 174.900 -0.428 0.000 1.294 86 G CA -0.886 43.942 45.100 -0.452 0.000 0.896 86 G HN 0.483 nan 8.290 nan 0.000 0.522 87 P HA 0.061 nan 4.420 nan 0.000 0.267 87 P C 0.076 177.227 177.300 -0.248 0.000 1.201 87 P CA 0.034 62.856 63.100 -0.463 0.000 0.775 87 P CB 0.645 31.900 31.700 -0.743 0.000 0.854 88 L N 4.542 125.661 121.223 -0.173 0.000 2.387 88 L HA 0.331 4.670 4.340 -0.002 0.000 0.266 88 L C -1.273 175.550 176.870 -0.078 0.000 1.059 88 L CA -2.078 52.694 54.840 -0.113 0.000 0.801 88 L CB 0.931 42.936 42.059 -0.091 0.000 1.223 88 L HN 0.271 nan 8.230 nan 0.000 0.456 89 P HA -0.165 nan 4.420 nan 0.000 0.217 89 P C 0.514 177.800 177.300 -0.023 0.000 1.148 89 P CA 1.255 64.341 63.100 -0.022 0.000 0.828 89 P CB 0.024 31.712 31.700 -0.020 0.000 0.783 90 N N -2.057 116.615 118.700 -0.046 0.000 2.270 90 N HA 0.009 4.748 4.740 -0.002 0.000 0.198 90 N C 0.545 175.937 175.510 -0.198 0.000 1.117 90 N CA 0.740 53.746 53.050 -0.073 0.000 0.845 90 N CB -0.657 37.812 38.487 -0.031 0.000 0.980 90 N HN 0.156 nan 8.380 nan 0.000 0.486 91 T N -4.238 110.210 114.554 -0.178 0.000 3.145 91 T HA 0.234 4.583 4.350 -0.002 0.000 0.281 91 T C 1.407 175.981 174.700 -0.211 0.000 1.003 91 T CA -0.283 61.666 62.100 -0.253 0.000 0.901 91 T CB -0.880 67.974 68.868 -0.025 0.000 1.112 91 T HN 0.093 nan 8.240 nan 0.000 0.535 92 C N 1.459 120.668 119.300 -0.152 0.000 2.446 92 C HA 0.201 4.659 4.460 -0.002 0.000 0.277 92 C C 3.061 177.906 174.990 -0.242 0.000 1.275 92 C CA 0.928 59.876 59.018 -0.117 0.000 1.727 92 C CB -1.267 26.571 27.740 0.163 0.000 2.010 92 C HN 0.776 nan 8.230 nan 0.000 0.486 93 G N -0.440 108.254 108.800 -0.176 0.000 2.418 93 G HA2 -0.207 3.751 3.960 -0.002 0.000 0.217 93 G HA3 -0.207 3.751 3.960 -0.002 0.000 0.217 93 G C 1.132 176.019 174.900 -0.022 0.000 1.158 93 G CA 0.898 45.921 45.100 -0.128 0.000 0.771 93 G HN 0.745 nan 8.290 nan 0.000 0.545 94 H N -1.211 117.844 119.070 -0.025 0.000 2.353 94 H HA -0.041 4.514 4.556 -0.002 0.000 0.300 94 H C 2.230 177.495 175.328 -0.104 0.000 1.090 94 H CA 1.002 57.021 56.048 -0.048 0.000 1.327 94 H CB -0.149 29.585 29.762 -0.046 0.000 1.383 94 H HN 0.376 nan 8.280 nan 0.000 0.508 95 F N 0.536 120.355 119.950 -0.219 0.000 2.069 95 F HA -0.262 4.263 4.527 -0.002 0.000 0.298 95 F C 1.633 177.134 175.800 -0.499 0.000 1.113 95 F CA 1.497 59.222 58.000 -0.458 0.000 1.214 95 F CB -0.409 38.158 39.000 -0.722 0.000 0.978 95 F HN 0.104 nan 8.300 nan 0.000 0.474 96 W N 0.900 122.148 121.300 -0.087 0.000 2.519 96 W HA -0.068 4.591 4.660 -0.002 0.000 0.266 96 W C 2.510 178.975 176.519 -0.089 0.000 1.253 96 W CA 1.050 58.312 57.345 -0.140 0.000 1.274 96 W CB -0.396 28.929 29.460 -0.225 0.000 1.114 96 W HN 0.216 nan 8.180 nan 0.000 0.596 97 E N 0.735 120.985 120.200 0.084 0.000 2.072 97 E HA -0.263 4.086 4.350 -0.002 0.000 0.191 97 E C 2.126 178.726 176.600 0.001 0.000 0.985 97 E CA 1.427 57.874 56.400 0.079 0.000 0.801 97 E CB -0.370 29.363 29.700 0.054 0.000 0.750 97 E HN 0.298 nan 8.360 nan 0.000 0.452 98 M N 0.580 120.096 119.600 -0.140 0.000 2.067 98 M HA -0.170 4.309 4.480 -0.002 0.000 0.260 98 M C 2.143 178.314 176.300 -0.214 0.000 1.069 98 M CA 1.624 56.785 55.300 -0.232 0.000 1.117 98 M CB -0.087 32.311 32.600 -0.336 0.000 1.334 98 M HN 0.115 nan 8.290 nan 0.000 0.407 99 V N 0.316 120.059 119.914 -0.286 0.000 2.282 99 V HA -0.350 3.769 4.120 -0.002 0.000 0.249 99 V C 2.157 178.264 176.094 0.021 0.000 1.057 99 V CA 2.462 64.661 62.300 -0.168 0.000 1.032 99 V CB -1.199 30.557 31.823 -0.113 0.000 0.645 99 V HN 0.780 nan 8.190 nan 0.000 0.447 100 W N 1.160 122.446 121.300 -0.022 0.000 2.353 100 W HA -0.181 4.477 4.660 -0.002 0.000 0.319 100 W C 2.429 178.926 176.519 -0.037 0.000 1.207 100 W CA 2.150 59.499 57.345 0.008 0.000 1.291 100 W CB -0.337 29.145 29.460 0.037 0.000 1.159 100 W HN 0.360 nan 8.180 nan 0.000 0.478 101 E N -0.239 120.029 120.200 0.112 0.000 2.118 101 E HA -0.260 4.088 4.350 -0.002 0.000 0.195 101 E C 1.902 178.430 176.600 -0.120 0.000 0.992 101 E CA 1.180 57.541 56.400 -0.064 0.000 0.804 101 E CB -0.302 29.137 29.700 -0.435 0.000 0.741 101 E HN 0.232 nan 8.360 nan 0.000 0.458 102 Q N 0.247 119.964 119.800 -0.138 0.000 2.403 102 Q HA 0.045 4.384 4.340 -0.002 0.000 0.203 102 Q C -0.020 175.912 176.000 -0.113 0.000 0.932 102 Q CA 0.202 55.940 55.803 -0.108 0.000 0.945 102 Q CB 0.324 28.989 28.738 -0.121 0.000 1.045 102 Q HN 0.220 nan 8.270 nan 0.000 0.511 103 K N 0.363 120.658 120.400 -0.175 0.000 3.016 103 K HA -0.128 4.191 4.320 -0.002 0.000 0.262 103 K C -0.401 176.131 176.600 -0.114 0.000 1.043 103 K CA 0.336 56.505 56.287 -0.197 0.000 0.761 103 K CB -1.661 30.750 32.500 -0.149 0.000 1.230 103 K HN 0.096 nan 8.250 nan 0.000 0.485 104 S N -0.127 115.511 115.700 -0.104 0.000 2.579 104 S HA 0.154 4.623 4.470 -0.002 0.000 0.275 104 S C 1.293 175.845 174.600 -0.079 0.000 1.345 104 S CA -0.231 57.925 58.200 -0.073 0.000 1.031 104 S CB 1.569 64.721 63.200 -0.080 0.000 0.892 104 S HN 0.467 nan 8.310 nan 0.000 0.529 105 R N 1.244 121.676 120.500 -0.114 0.000 2.191 105 R HA 0.293 4.632 4.340 -0.002 0.000 0.196 105 R C 0.623 176.906 176.300 -0.029 0.000 0.991 105 R CA 0.765 56.744 56.100 -0.203 0.000 1.075 105 R CB -0.168 29.740 30.300 -0.653 0.000 1.040 105 R HN 0.652 nan 8.270 nan 0.000 0.526 106 G N -0.204 108.619 108.800 0.038 0.000 2.519 106 G HA2 0.582 4.541 3.960 -0.002 0.000 0.307 106 G HA3 0.582 4.541 3.960 -0.002 0.000 0.307 106 G C -1.688 173.314 174.900 0.170 0.000 1.266 106 G CA -0.521 44.687 45.100 0.179 0.000 0.970 106 G HN 0.014 nan 8.290 nan 0.000 0.481 107 V N 1.077 121.146 119.914 0.258 0.000 2.487 107 V HA 0.458 4.576 4.120 -0.002 0.000 0.298 107 V C -0.385 175.822 176.094 0.187 0.000 1.028 107 V CA -0.659 61.788 62.300 0.245 0.000 0.860 107 V CB 1.688 33.781 31.823 0.451 0.000 0.991 107 V HN 0.546 nan 8.190 nan 0.000 0.427 108 V N 6.250 126.177 119.914 0.020 0.000 2.357 108 V HA 0.493 4.612 4.120 -0.002 0.000 0.284 108 V C -0.094 175.801 176.094 -0.332 0.000 1.018 108 V CA -0.337 61.878 62.300 -0.141 0.000 0.841 108 V CB 1.512 33.065 31.823 -0.449 0.000 0.991 108 V HN 0.903 nan 8.190 nan 0.000 0.437 109 M N 5.824 125.218 119.600 -0.344 0.000 2.167 109 M HA 0.516 4.995 4.480 -0.002 0.000 0.333 109 M C -0.537 175.620 176.300 -0.238 0.000 1.030 109 M CA -0.437 54.523 55.300 -0.566 0.000 0.963 109 M CB 1.252 33.478 32.600 -0.622 0.000 1.589 109 M HN 0.575 nan 8.290 nan 0.000 0.431 110 L N 4.534 125.616 121.223 -0.236 0.000 2.818 110 L HA 0.304 4.643 4.340 -0.002 0.000 0.243 110 L C -0.046 176.813 176.870 -0.018 0.000 1.185 110 L CA -0.433 54.352 54.840 -0.092 0.000 0.988 110 L CB -0.713 41.209 42.059 -0.230 0.000 1.292 110 L HN 0.708 nan 8.230 nan 0.000 0.519 111 N N -0.443 118.294 118.700 0.062 0.000 3.102 111 N HA 0.446 5.185 4.740 -0.002 0.000 0.299 111 N C -0.733 174.965 175.510 0.313 0.000 1.482 111 N CA -0.920 52.207 53.050 0.128 0.000 0.785 111 N CB 1.239 39.756 38.487 0.051 0.000 1.680 111 N HN -0.134 nan 8.380 nan 0.000 0.594 112 R N -0.587 120.067 120.500 0.256 0.000 2.668 112 R HA 0.506 4.845 4.340 -0.002 0.000 0.279 112 R C 1.009 177.451 176.300 0.237 0.000 0.976 112 R CA -0.936 55.344 56.100 0.300 0.000 0.978 112 R CB 1.818 32.227 30.300 0.182 0.000 1.133 112 R HN 0.312 nan 8.270 nan 0.000 0.484 113 V N 1.457 121.523 119.914 0.254 0.000 2.380 113 V HA -0.188 3.931 4.120 -0.002 0.000 0.251 113 V C 0.992 177.145 176.094 0.098 0.000 1.063 113 V CA 1.666 64.063 62.300 0.163 0.000 1.055 113 V CB -0.310 31.570 31.823 0.094 0.000 0.657 113 V HN 0.654 nan 8.190 nan 0.000 0.455 114 M N 0.059 119.711 119.600 0.087 0.000 2.259 114 M HA 0.474 4.953 4.480 -0.002 0.000 0.304 114 M C -1.364 174.965 176.300 0.049 0.000 1.019 114 M CA -0.184 55.149 55.300 0.055 0.000 0.922 114 M CB 1.936 34.557 32.600 0.035 0.000 1.600 114 M HN 0.133 nan 8.290 nan 0.000 0.433 115 E N 4.064 124.283 120.200 0.032 0.000 2.292 115 E HA 0.347 4.696 4.350 -0.002 0.000 0.272 115 E C -1.036 175.552 176.600 -0.020 0.000 0.881 115 E CA -0.862 55.540 56.400 0.003 0.000 0.754 115 E CB 1.934 31.633 29.700 -0.001 0.000 1.201 115 E HN 0.698 nan 8.360 nan 0.000 0.425 116 K N 0.871 121.242 120.400 -0.047 0.000 3.096 116 K HA -0.277 4.042 4.320 -0.002 0.000 0.266 116 K C 0.618 177.220 176.600 0.004 0.000 1.043 116 K CA 0.698 56.961 56.287 -0.040 0.000 0.758 116 K CB -1.632 30.822 32.500 -0.077 0.000 1.260 116 K HN 1.137 nan 8.250 nan 0.000 0.481 117 G N -0.467 108.340 108.800 0.013 0.000 2.189 117 G HA2 -0.391 3.568 3.960 -0.002 0.000 0.267 117 G HA3 -0.391 3.568 3.960 -0.002 0.000 0.267 117 G C 0.039 174.951 174.900 0.021 0.000 0.975 117 G CA 0.853 45.965 45.100 0.020 0.000 0.644 117 G HN 1.028 nan 8.290 nan 0.000 0.537 118 S N -1.013 114.700 115.700 0.022 0.000 2.661 118 S HA 0.799 5.268 4.470 -0.002 0.000 0.285 118 S C -0.284 174.334 174.600 0.031 0.000 1.138 118 S CA -1.172 57.044 58.200 0.027 0.000 0.855 118 S CB 2.036 65.257 63.200 0.036 0.000 1.136 118 S HN 0.646 nan 8.310 nan 0.000 0.484 119 L N 1.906 123.146 121.223 0.029 0.000 2.367 119 L HA 0.392 4.731 4.340 -0.002 0.000 0.275 119 L C 1.002 177.898 176.870 0.044 0.000 1.129 119 L CA -0.433 54.425 54.840 0.029 0.000 0.839 119 L CB 0.489 42.555 42.059 0.011 0.000 1.133 119 L HN 0.762 nan 8.230 nan 0.000 0.453 120 K N 1.662 122.097 120.400 0.059 0.000 2.355 120 K HA 0.210 4.529 4.320 -0.002 0.000 0.198 120 K C -0.247 176.390 176.600 0.062 0.000 1.039 120 K CA 0.212 56.547 56.287 0.080 0.000 1.075 120 K CB 0.705 33.258 32.500 0.089 0.000 0.870 120 K HN 0.660 nan 8.250 nan 0.000 0.540 121 C N 0.178 119.510 119.300 0.053 0.000 3.279 121 C HA 0.596 5.055 4.460 -0.002 0.000 0.386 121 C C -0.892 174.130 174.990 0.053 0.000 1.081 121 C CA -0.967 58.075 59.018 0.041 0.000 1.192 121 C CB 0.645 28.467 27.740 0.136 0.000 1.552 121 C HN 0.433 nan 8.230 nan 0.000 0.559 122 A N 3.292 126.123 122.820 0.019 0.000 2.366 122 A HA 0.522 4.841 4.320 -0.002 0.000 0.249 122 A C 0.149 177.771 177.584 0.063 0.000 1.084 122 A CA 0.130 52.181 52.037 0.023 0.000 0.794 122 A CB 0.247 19.249 19.000 0.003 0.000 1.034 122 A HN 1.085 nan 8.150 nan 0.000 0.491 123 Q N 1.155 120.909 119.800 -0.077 0.000 2.513 123 Q HA 0.235 4.574 4.340 -0.002 0.000 0.227 123 Q C -0.151 175.739 176.000 -0.182 0.000 1.257 123 Q CA 0.381 55.978 55.803 -0.342 0.000 0.915 123 Q CB -0.551 27.956 28.738 -0.386 0.000 1.507 123 Q HN 0.709 nan 8.270 nan 0.000 0.543 124 Y N 1.443 121.736 120.300 -0.013 0.000 2.490 124 Y HA 0.295 4.844 4.550 -0.002 0.000 0.281 124 Y C -0.456 175.779 175.900 0.558 0.000 1.174 124 Y CA -1.073 57.181 58.100 0.257 0.000 1.295 124 Y CB -0.313 38.181 38.460 0.058 0.000 1.062 124 Y HN 0.420 nan 8.280 nan 0.000 0.522 125 W N 0.676 121.917 121.300 -0.097 0.000 2.950 125 W HA 0.756 5.415 4.660 -0.002 0.000 0.340 125 W C -3.136 173.328 176.519 -0.091 0.000 1.139 125 W CA -3.249 54.052 57.345 -0.073 0.000 1.188 125 W CB 0.837 30.116 29.460 -0.302 0.000 1.426 125 W HN -0.336 nan 8.180 nan 0.000 0.531 126 P HA 0.044 nan 4.420 nan 0.000 0.271 126 P C -0.322 176.930 177.300 -0.079 0.000 1.216 126 P CA 0.443 63.474 63.100 -0.117 0.000 0.771 126 P CB 1.746 33.419 31.700 -0.045 0.000 0.864 127 Q N 1.284 120.992 119.800 -0.152 0.000 2.408 127 Q HA 0.084 4.423 4.340 -0.002 0.000 0.205 127 Q C 0.200 176.200 176.000 0.001 0.000 0.919 127 Q CA 0.746 56.515 55.803 -0.057 0.000 0.932 127 Q CB 0.320 28.983 28.738 -0.126 0.000 1.058 127 Q HN 0.483 nan 8.270 nan 0.000 0.517 128 K N -0.190 120.196 120.400 -0.022 0.000 2.378 128 K HA 0.190 4.509 4.320 -0.002 0.000 0.252 128 K C -0.289 176.304 176.600 -0.012 0.000 0.931 128 K CA -0.369 55.910 56.287 -0.013 0.000 0.794 128 K CB 1.798 34.280 32.500 -0.030 0.000 1.181 128 K HN -0.157 nan 8.250 nan 0.000 0.425 129 E N 1.540 121.739 120.200 -0.002 0.000 2.097 129 E HA -0.251 4.098 4.350 -0.002 0.000 0.196 129 E C 1.466 178.055 176.600 -0.019 0.000 1.000 129 E CA 1.589 57.986 56.400 -0.005 0.000 0.804 129 E CB 0.166 29.865 29.700 -0.001 0.000 0.740 129 E HN 0.590 nan 8.360 nan 0.000 0.454 130 E N 0.456 120.642 120.200 -0.023 0.000 2.427 130 E HA -0.090 4.259 4.350 -0.002 0.000 0.196 130 E C 0.027 176.601 176.600 -0.042 0.000 1.028 130 E CA 0.612 56.995 56.400 -0.029 0.000 0.864 130 E CB 0.184 29.868 29.700 -0.026 0.000 0.813 130 E HN -0.024 nan 8.360 nan 0.000 0.514 131 K N 2.955 123.326 120.400 -0.049 0.000 2.432 131 K HA 0.131 4.450 4.320 -0.002 0.000 0.226 131 K C 0.220 176.770 176.600 -0.083 0.000 1.057 131 K CA -0.235 56.011 56.287 -0.067 0.000 1.034 131 K CB 1.042 33.498 32.500 -0.072 0.000 1.561 131 K HN 0.257 nan 8.250 nan 0.000 0.492 132 E N 2.812 122.959 120.200 -0.089 0.000 2.345 132 E HA 0.260 4.608 4.350 -0.002 0.000 0.259 132 E C -0.424 176.077 176.600 -0.166 0.000 1.117 132 E CA -0.335 55.999 56.400 -0.110 0.000 0.913 132 E CB 1.035 30.677 29.700 -0.097 0.000 1.057 132 E HN 0.222 nan 8.360 nan 0.000 0.432 133 M N 1.125 120.591 119.600 -0.225 0.000 2.436 133 M HA 0.426 4.905 4.480 -0.002 0.000 0.331 133 M C -0.546 175.446 176.300 -0.513 0.000 1.135 133 M CA -0.939 54.121 55.300 -0.400 0.000 0.987 133 M CB 1.666 33.971 32.600 -0.490 0.000 1.687 133 M HN 0.326 nan 8.290 nan 0.000 0.445 134 I N 2.789 123.003 120.570 -0.594 0.000 2.447 134 I HA 0.353 4.521 4.170 -0.002 0.000 0.287 134 I C -1.253 174.511 176.117 -0.588 0.000 1.023 134 I CA -0.506 60.521 61.300 -0.456 0.000 1.083 134 I CB 1.396 39.258 38.000 -0.230 0.000 1.245 134 I HN 0.581 nan 8.210 nan 0.000 0.434 135 F N 4.882 124.822 119.950 -0.017 0.000 2.303 135 F HA 0.369 4.895 4.527 -0.002 0.000 0.368 135 F C 1.618 177.419 175.800 0.001 0.000 1.105 135 F CA -0.495 57.513 58.000 0.014 0.000 1.153 135 F CB 0.537 39.579 39.000 0.070 0.000 1.362 135 F HN 0.508 nan 8.300 nan 0.000 0.511 136 E N 1.225 121.468 120.200 0.072 0.000 2.118 136 E HA -0.227 4.122 4.350 -0.002 0.000 0.195 136 E C 1.672 178.315 176.600 0.072 0.000 0.992 136 E CA 1.591 58.018 56.400 0.045 0.000 0.804 136 E CB 0.014 29.720 29.700 0.011 0.000 0.741 136 E HN 0.676 nan 8.360 nan 0.000 0.458 137 D N 0.109 120.569 120.400 0.101 0.000 2.178 137 D HA -0.138 4.500 4.640 -0.002 0.000 0.201 137 D C 1.687 178.056 176.300 0.116 0.000 0.980 137 D CA 1.726 55.788 54.000 0.103 0.000 0.842 137 D CB -0.466 40.400 40.800 0.109 0.000 0.948 137 D HN 0.225 nan 8.370 nan 0.000 0.472 138 T N -4.077 110.560 114.554 0.139 0.000 3.085 138 T HA 0.149 4.498 4.350 -0.002 0.000 0.264 138 T C 0.392 175.129 174.700 0.062 0.000 1.019 138 T CA -0.218 61.948 62.100 0.111 0.000 0.910 138 T CB -0.483 68.463 68.868 0.131 0.000 1.059 138 T HN 0.024 nan 8.240 nan 0.000 0.542 139 N N 0.873 119.612 118.700 0.065 0.000 2.671 139 N HA -0.120 4.619 4.740 -0.002 0.000 0.261 139 N C -1.173 174.324 175.510 -0.022 0.000 1.053 139 N CA 0.361 53.418 53.050 0.011 0.000 0.732 139 N CB -1.645 36.828 38.487 -0.023 0.000 0.887 139 N HN 0.686 nan 8.380 nan 0.000 0.546 140 L N -0.158 121.105 121.223 0.066 0.000 2.401 140 L HA 0.514 4.852 4.340 -0.002 0.000 0.266 140 L C 0.144 177.074 176.870 0.099 0.000 0.991 140 L CA -0.843 54.035 54.840 0.063 0.000 0.818 140 L CB 2.160 44.318 42.059 0.164 0.000 1.321 140 L HN 0.100 nan 8.230 nan 0.000 0.413 141 K N 2.535 122.936 120.400 0.002 0.000 2.316 141 K HA 0.721 5.040 4.320 -0.002 0.000 0.251 141 K C -1.910 174.656 176.600 -0.058 0.000 0.934 141 K CA -0.664 55.592 56.287 -0.051 0.000 0.802 141 K CB 2.234 34.689 32.500 -0.074 0.000 1.171 141 K HN 0.393 nan 8.250 nan 0.000 0.426 142 L N 2.445 123.608 121.223 -0.100 0.000 2.410 142 L HA 0.521 4.860 4.340 -0.002 0.000 0.270 142 L C -1.500 175.303 176.870 -0.112 0.000 0.983 142 L CA 0.102 54.856 54.840 -0.144 0.000 0.822 142 L CB 2.363 44.293 42.059 -0.215 0.000 1.285 142 L HN 0.704 nan 8.230 nan 0.000 0.409 143 T N 4.926 119.430 114.554 -0.082 0.000 2.886 143 T HA 0.446 4.795 4.350 -0.002 0.000 0.292 143 T C -1.051 173.637 174.700 -0.021 0.000 1.012 143 T CA -0.379 61.691 62.100 -0.049 0.000 0.982 143 T CB 1.581 70.427 68.868 -0.037 0.000 1.018 143 T HN 0.514 nan 8.240 nan 0.000 0.451 144 L N 4.979 126.203 121.223 0.002 0.000 2.342 144 L HA 0.309 4.648 4.340 -0.002 0.000 0.285 144 L C 0.766 177.648 176.870 0.019 0.000 1.095 144 L CA -0.027 54.833 54.840 0.034 0.000 0.843 144 L CB -0.401 41.697 42.059 0.065 0.000 1.201 144 L HN 0.600 nan 8.230 nan 0.000 0.445 145 I N 2.373 122.953 120.570 0.016 0.000 2.333 145 I HA 0.069 4.238 4.170 -0.002 0.000 0.246 145 I C 0.958 177.085 176.117 0.016 0.000 1.106 145 I CA 1.236 62.543 61.300 0.013 0.000 1.411 145 I CB -1.102 36.905 38.000 0.012 0.000 1.082 145 I HN 0.826 nan 8.210 nan 0.000 0.420 146 S N 0.310 116.023 115.700 0.022 0.000 2.645 146 S HA 0.453 4.922 4.470 -0.002 0.000 0.268 146 S C -1.153 173.463 174.600 0.026 0.000 1.110 146 S CA -0.954 57.260 58.200 0.023 0.000 0.823 146 S CB 1.770 64.980 63.200 0.016 0.000 1.091 146 S HN 0.339 nan 8.310 nan 0.000 0.466 147 E N 0.221 120.437 120.200 0.027 0.000 2.413 147 E HA 0.660 5.009 4.350 -0.002 0.000 0.277 147 E C -2.097 174.513 176.600 0.017 0.000 0.958 147 E CA -0.849 55.568 56.400 0.029 0.000 0.779 147 E CB 1.896 31.631 29.700 0.058 0.000 1.278 147 E HN 0.456 nan 8.360 nan 0.000 0.456 148 D N 2.055 122.462 120.400 0.012 0.000 2.389 148 D HA 0.311 4.950 4.640 -0.002 0.000 0.256 148 D C -1.054 175.226 176.300 -0.034 0.000 1.239 148 D CA -0.467 53.531 54.000 -0.004 0.000 0.925 148 D CB 0.706 41.515 40.800 0.015 0.000 1.145 148 D HN 0.509 nan 8.370 nan 0.000 0.542 149 I N 3.464 123.999 120.570 -0.058 0.000 2.352 149 I HA 0.237 4.405 4.170 -0.002 0.000 0.290 149 I C 0.935 176.938 176.117 -0.190 0.000 1.036 149 I CA -0.157 61.079 61.300 -0.107 0.000 1.336 149 I CB 0.760 38.716 38.000 -0.074 0.000 1.407 149 I HN 0.069 nan 8.210 nan 0.000 0.497 150 K N 3.229 123.431 120.400 -0.331 0.000 2.261 150 K HA 0.469 4.788 4.320 -0.002 0.000 0.242 150 K C 0.830 177.143 176.600 -0.478 0.000 1.083 150 K CA -0.819 55.197 56.287 -0.452 0.000 0.880 150 K CB 1.503 33.576 32.500 -0.711 0.000 1.353 150 K HN 0.388 nan 8.250 nan 0.000 0.486 151 S N 0.476 115.869 115.700 -0.511 0.000 2.392 151 S HA -0.229 4.240 4.470 -0.002 0.000 0.225 151 S C 1.738 176.135 174.600 -0.338 0.000 1.041 151 S CA 2.142 60.121 58.200 -0.368 0.000 1.100 151 S CB -0.425 62.620 63.200 -0.259 0.000 1.029 151 S HN 0.650 nan 8.310 nan 0.000 0.424 152 Y N 0.050 120.217 120.300 -0.222 0.000 2.467 152 Y HA 0.575 5.124 4.550 -0.002 0.000 0.250 152 Y C 0.182 175.863 175.900 -0.364 0.000 1.155 152 Y CA -1.321 56.612 58.100 -0.278 0.000 1.249 152 Y CB -0.477 37.876 38.460 -0.179 0.000 1.146 152 Y HN 0.415 nan 8.280 nan 0.000 0.524 153 Y N -2.425 117.667 120.300 -0.346 0.000 2.677 153 Y HA 0.782 5.331 4.550 -0.002 0.000 0.334 153 Y C -1.388 174.450 175.900 -0.104 0.000 1.196 153 Y CA -2.205 55.775 58.100 -0.200 0.000 1.059 153 Y CB 1.131 39.644 38.460 0.087 0.000 1.315 153 Y HN -0.178 nan 8.280 nan 0.000 0.455 154 T N 2.309 117.005 114.554 0.237 0.000 2.881 154 T HA 0.618 4.966 4.350 -0.002 0.000 0.290 154 T C -1.449 173.393 174.700 0.237 0.000 1.000 154 T CA -0.656 61.528 62.100 0.140 0.000 0.978 154 T CB 1.620 70.499 68.868 0.018 0.000 0.997 154 T HN 0.627 nan 8.240 nan 0.000 0.443 155 V N 4.564 124.575 119.914 0.161 0.000 2.435 155 V HA 0.585 4.704 4.120 -0.002 0.000 0.290 155 V C 0.038 176.095 176.094 -0.061 0.000 1.030 155 V CA -0.841 61.442 62.300 -0.028 0.000 0.881 155 V CB 1.551 33.360 31.823 -0.023 0.000 0.983 155 V HN 0.713 nan 8.190 nan 0.000 0.445 156 R N 3.404 123.834 120.500 -0.116 0.000 2.740 156 R HA 0.620 4.958 4.340 -0.002 0.000 0.282 156 R C -1.100 175.160 176.300 -0.066 0.000 0.969 156 R CA -0.841 55.237 56.100 -0.037 0.000 0.918 156 R CB 2.387 32.701 30.300 0.024 0.000 1.175 156 R HN 0.669 nan 8.270 nan 0.000 0.464 157 Q N 2.455 122.240 119.800 -0.025 0.000 2.307 157 Q HA 0.494 4.833 4.340 -0.002 0.000 0.262 157 Q C -0.821 175.182 176.000 0.005 0.000 0.961 157 Q CA -0.445 55.348 55.803 -0.016 0.000 0.882 157 Q CB 1.948 30.684 28.738 -0.004 0.000 1.264 157 Q HN 0.309 nan 8.270 nan 0.000 0.446 158 L N 1.310 122.539 121.223 0.011 0.000 2.354 158 L HA 0.540 4.879 4.340 -0.002 0.000 0.264 158 L C -0.504 176.369 176.870 0.005 0.000 1.008 158 L CA -0.804 54.037 54.840 0.001 0.000 0.819 158 L CB 2.309 44.358 42.059 -0.016 0.000 1.339 158 L HN 0.599 nan 8.230 nan 0.000 0.420 159 E N 2.296 122.490 120.200 -0.011 0.000 2.145 159 E HA 0.406 4.755 4.350 -0.002 0.000 0.262 159 E C -1.629 174.965 176.600 -0.009 0.000 0.883 159 E CA -0.774 55.633 56.400 0.012 0.000 0.748 159 E CB 1.696 31.406 29.700 0.016 0.000 1.140 159 E HN 0.377 nan 8.360 nan 0.000 0.417 160 L N 4.259 125.509 121.223 0.044 0.000 2.289 160 L HA 0.433 4.772 4.340 -0.002 0.000 0.285 160 L C -0.797 176.159 176.870 0.143 0.000 1.049 160 L CA -0.013 54.862 54.840 0.059 0.000 0.804 160 L CB 1.373 43.537 42.059 0.174 0.000 1.195 160 L HN 0.647 nan 8.230 nan 0.000 0.428 161 E N 3.815 124.022 120.200 0.011 0.000 2.234 161 E HA 0.214 4.563 4.350 -0.002 0.000 0.266 161 E C -1.133 175.293 176.600 -0.288 0.000 0.877 161 E CA -0.776 55.584 56.400 -0.066 0.000 0.758 161 E CB 1.221 30.899 29.700 -0.037 0.000 1.170 161 E HN 0.618 nan 8.360 nan 0.000 0.415 162 N N 6.018 124.390 118.700 -0.547 0.000 2.555 162 N HA 0.061 4.800 4.740 -0.002 0.000 0.244 162 N C 0.978 176.312 175.510 -0.293 0.000 1.114 162 N CA 0.062 52.711 53.050 -0.668 0.000 0.963 162 N CB 0.339 38.211 38.487 -1.025 0.000 1.276 162 N HN 0.699 nan 8.380 nan 0.000 0.510 163 L N 1.750 122.854 121.223 -0.198 0.000 2.189 163 L HA -0.228 4.111 4.340 -0.002 0.000 0.214 163 L C 1.869 178.686 176.870 -0.088 0.000 1.097 163 L CA 1.181 55.955 54.840 -0.110 0.000 0.764 163 L CB -0.548 41.463 42.059 -0.080 0.000 0.900 163 L HN 0.451 nan 8.230 nan 0.000 0.436 164 T N -1.378 113.112 114.554 -0.106 0.000 2.701 164 T HA -0.163 4.186 4.350 -0.002 0.000 0.263 164 T C 1.850 176.524 174.700 -0.042 0.000 1.040 164 T CA 2.044 64.106 62.100 -0.064 0.000 1.147 164 T CB -0.304 68.527 68.868 -0.063 0.000 0.865 164 T HN 0.550 nan 8.240 nan 0.000 0.426 165 T N -1.013 113.510 114.554 -0.051 0.000 3.081 165 T HA 0.157 4.506 4.350 -0.002 0.000 0.250 165 T C 0.919 175.621 174.700 0.004 0.000 1.100 165 T CA 0.234 62.333 62.100 -0.002 0.000 1.038 165 T CB -0.216 68.679 68.868 0.045 0.000 0.962 165 T HN 0.452 nan 8.240 nan 0.000 0.516 166 Q N 0.166 119.948 119.800 -0.031 0.000 2.460 166 Q HA -0.178 4.161 4.340 -0.002 0.000 0.248 166 Q C -0.176 175.840 176.000 0.026 0.000 0.847 166 Q CA 0.920 56.715 55.803 -0.013 0.000 1.214 166 Q CB -1.524 27.215 28.738 0.001 0.000 1.523 166 Q HN 0.841 nan 8.270 nan 0.000 0.602 167 E N 1.392 121.626 120.200 0.056 0.000 2.289 167 E HA 0.271 4.620 4.350 -0.002 0.000 0.278 167 E C -0.025 176.715 176.600 0.233 0.000 1.032 167 E CA 0.389 56.898 56.400 0.181 0.000 0.854 167 E CB 0.818 30.717 29.700 0.332 0.000 1.046 167 E HN 0.216 nan 8.360 nan 0.000 0.409 168 T N 2.199 116.889 114.554 0.227 0.000 2.918 168 T HA 0.619 4.968 4.350 -0.002 0.000 0.286 168 T C -0.253 174.603 174.700 0.260 0.000 1.026 168 T CA -0.999 61.236 62.100 0.224 0.000 1.031 168 T CB 1.790 70.728 68.868 0.116 0.000 1.046 168 T HN 0.516 nan 8.240 nan 0.000 0.479 169 R N 0.452 121.108 120.500 0.261 0.000 2.604 169 R HA 0.363 4.702 4.340 -0.002 0.000 0.270 169 R C -1.339 175.032 176.300 0.119 0.000 1.052 169 R CA -0.610 55.583 56.100 0.155 0.000 0.902 169 R CB 2.120 32.477 30.300 0.094 0.000 1.233 169 R HN 0.942 nan 8.270 nan 0.000 0.455 170 E N 4.587 124.827 120.200 0.066 0.000 2.266 170 E HA 0.376 4.725 4.350 -0.002 0.000 0.277 170 E C -0.986 175.643 176.600 0.048 0.000 1.018 170 E CA -0.445 55.986 56.400 0.052 0.000 0.840 170 E CB 1.001 30.723 29.700 0.036 0.000 1.082 170 E HN 0.428 nan 8.360 nan 0.000 0.395 171 I N 4.777 125.386 120.570 0.066 0.000 2.582 171 I HA 0.254 4.422 4.170 -0.002 0.000 0.292 171 I C -0.703 175.460 176.117 0.078 0.000 1.066 171 I CA -0.939 60.421 61.300 0.100 0.000 1.053 171 I CB 1.729 39.858 38.000 0.215 0.000 1.241 171 I HN 0.488 nan 8.210 nan 0.000 0.421 172 L N 5.210 126.469 121.223 0.059 0.000 2.275 172 L HA 0.404 4.743 4.340 -0.002 0.000 0.288 172 L C -0.049 176.777 176.870 -0.073 0.000 1.046 172 L CA -0.494 54.296 54.840 -0.083 0.000 0.805 172 L CB 0.930 42.916 42.059 -0.123 0.000 1.193 172 L HN 0.564 nan 8.230 nan 0.000 0.426 173 H N 4.183 123.069 119.070 -0.306 0.000 2.597 173 H HA 0.300 4.855 4.556 -0.002 0.000 0.303 173 H C -1.368 173.732 175.328 -0.381 0.000 1.057 173 H CA -0.683 55.235 56.048 -0.217 0.000 1.261 173 H CB 0.772 30.398 29.762 -0.227 0.000 1.397 173 H HN 0.377 nan 8.280 nan 0.000 0.461 174 F N 4.689 124.537 119.950 -0.170 0.000 2.313 174 F HA 0.142 4.668 4.527 -0.002 0.000 0.369 174 F C 0.498 176.322 175.800 0.041 0.000 1.109 174 F CA -0.436 57.545 58.000 -0.031 0.000 1.132 174 F CB 0.388 39.273 39.000 -0.191 0.000 1.291 174 F HN 0.573 nan 8.300 nan 0.000 0.496 175 H N 3.867 122.927 119.070 -0.016 0.000 2.623 175 H HA 0.180 4.735 4.556 -0.002 0.000 0.299 175 H C -1.109 174.214 175.328 -0.009 0.000 1.052 175 H CA -0.890 55.076 56.048 -0.137 0.000 1.231 175 H CB 0.546 30.131 29.762 -0.296 0.000 1.389 175 H HN 0.635 nan 8.280 nan 0.000 0.469 176 Y N 5.115 125.336 120.300 -0.133 0.000 2.486 176 Y HA 0.004 4.553 4.550 -0.002 0.000 0.348 176 Y C 1.064 176.925 175.900 -0.065 0.000 1.000 176 Y CA 0.221 58.076 58.100 -0.407 0.000 1.253 176 Y CB 0.812 38.817 38.460 -0.759 0.000 1.140 176 Y HN 0.706 nan 8.280 nan 0.000 0.526 177 T N -1.332 112.974 114.554 -0.412 0.000 3.069 177 T HA 0.007 4.356 4.350 -0.002 0.000 0.252 177 T C 0.882 175.444 174.700 -0.229 0.000 1.053 177 T CA 0.543 62.431 62.100 -0.353 0.000 0.964 177 T CB -0.240 68.370 68.868 -0.430 0.000 1.005 177 T HN 0.658 nan 8.240 nan 0.000 0.532 178 T N -2.372 111.959 114.554 -0.373 0.000 3.228 178 T HA 0.221 4.570 4.350 -0.002 0.000 0.278 178 T C 0.082 174.831 174.700 0.082 0.000 1.014 178 T CA -0.881 61.124 62.100 -0.159 0.000 0.904 178 T CB -0.382 68.377 68.868 -0.181 0.000 1.110 178 T HN 0.477 nan 8.240 nan 0.000 0.541 179 W N 4.865 126.248 121.300 0.138 0.000 2.264 179 W HA 0.233 4.892 4.660 -0.002 0.000 0.331 179 W C -2.187 174.340 176.519 0.014 0.000 1.364 179 W CA -1.864 55.584 57.345 0.173 0.000 1.253 179 W CB 0.734 30.278 29.460 0.139 0.000 1.215 179 W HN 0.162 nan 8.180 nan 0.000 0.561 180 P HA -0.108 nan 4.420 nan 0.000 0.270 180 P C 0.492 177.812 177.300 0.033 0.000 1.227 180 P CA 0.418 63.457 63.100 -0.101 0.000 0.788 180 P CB 1.117 32.677 31.700 -0.234 0.000 0.926 181 D N -0.347 120.045 120.400 -0.014 0.000 2.117 181 D HA -0.024 4.615 4.640 -0.002 0.000 0.198 181 D C 0.408 176.399 176.300 -0.516 0.000 0.982 181 D CA 1.629 55.481 54.000 -0.247 0.000 0.828 181 D CB -0.075 40.593 40.800 -0.220 0.000 0.967 181 D HN 0.327 nan 8.370 nan 0.000 0.464 182 F N -0.946 119.014 119.950 0.017 0.000 2.577 182 F HA 0.500 5.026 4.527 -0.002 0.000 0.318 182 F C 1.237 177.012 175.800 -0.042 0.000 1.065 182 F CA -0.671 57.333 58.000 0.007 0.000 0.929 182 F CB 1.690 40.682 39.000 -0.012 0.000 1.237 182 F HN 0.082 nan 8.300 nan 0.000 0.468 183 G N 0.562 109.447 108.800 0.142 0.000 2.575 183 G HA2 0.034 3.992 3.960 -0.002 0.000 0.267 183 G HA3 0.034 3.992 3.960 -0.002 0.000 0.267 183 G C -0.813 174.004 174.900 -0.138 0.000 1.264 183 G CA -0.232 44.868 45.100 0.001 0.000 0.935 183 G HN 1.573 nan 8.290 nan 0.000 0.568 184 V N -3.310 116.393 119.914 -0.350 0.000 3.158 184 V HA 0.881 4.999 4.120 -0.002 0.000 0.315 184 V C -2.469 173.119 176.094 -0.843 0.000 1.148 184 V CA -1.863 59.937 62.300 -0.834 0.000 1.042 184 V CB 1.619 32.935 31.823 -0.844 0.000 1.101 184 V HN 0.786 nan 8.190 nan 0.000 0.448 185 P HA 0.275 nan 4.420 nan 0.000 0.268 185 P C 0.084 177.198 177.300 -0.310 0.000 1.205 185 P CA 0.117 62.829 63.100 -0.648 0.000 0.771 185 P CB 0.664 31.986 31.700 -0.629 0.000 0.858 186 E N 0.224 120.321 120.200 -0.171 0.000 2.085 186 E HA -0.093 4.255 4.350 -0.002 0.000 0.194 186 E C 0.678 177.279 176.600 0.001 0.000 0.994 186 E CA 1.303 57.660 56.400 -0.072 0.000 0.801 186 E CB -0.110 29.558 29.700 -0.053 0.000 0.743 186 E HN 0.311 nan 8.360 nan 0.000 0.453 187 S N -0.486 115.218 115.700 0.007 0.000 2.482 187 S HA 0.302 4.771 4.470 -0.002 0.000 0.303 187 S C -2.240 172.435 174.600 0.125 0.000 1.091 187 S CA -1.726 56.502 58.200 0.046 0.000 1.057 187 S CB 1.265 64.468 63.200 0.004 0.000 1.031 187 S HN -0.115 nan 8.310 nan 0.000 0.485 188 P HA 0.177 nan 4.420 nan 0.000 0.249 188 P C 1.151 178.488 177.300 0.061 0.000 1.229 188 P CA 0.195 63.352 63.100 0.094 0.000 0.788 188 P CB -0.009 31.502 31.700 -0.315 0.000 1.072 189 A N 2.235 125.053 122.820 -0.003 0.000 1.859 189 A HA -0.254 4.065 4.320 -0.002 0.000 0.218 189 A C 2.490 180.014 177.584 -0.100 0.000 1.209 189 A CA 3.111 55.109 52.037 -0.066 0.000 0.639 189 A CB -1.656 17.301 19.000 -0.071 0.000 0.835 189 A HN 0.410 nan 8.150 nan 0.000 0.450 190 S N -1.429 114.153 115.700 -0.197 0.000 2.399 190 S HA -0.157 4.311 4.470 -0.002 0.000 0.231 190 S C 1.772 176.433 174.600 0.102 0.000 1.022 190 S CA 1.487 59.394 58.200 -0.488 0.000 0.983 190 S CB -0.679 61.852 63.200 -1.116 0.000 0.803 190 S HN 0.551 nan 8.310 nan 0.000 0.480 191 F N 2.350 122.327 119.950 0.045 0.000 2.163 191 F HA 0.184 4.710 4.527 -0.002 0.000 0.297 191 F C 1.905 177.703 175.800 -0.004 0.000 1.094 191 F CA 0.780 58.813 58.000 0.055 0.000 1.290 191 F CB -0.370 38.691 39.000 0.100 0.000 1.017 191 F HN 0.114 nan 8.300 nan 0.000 0.483 192 L N 0.173 121.328 121.223 -0.113 0.000 2.046 192 L HA -0.264 4.075 4.340 -0.002 0.000 0.208 192 L C 2.252 178.725 176.870 -0.661 0.000 1.077 192 L CA 1.342 55.868 54.840 -0.523 0.000 0.747 192 L CB -0.843 40.989 42.059 -0.378 0.000 0.896 192 L HN 0.169 nan 8.230 nan 0.000 0.432 193 N N -0.291 118.305 118.700 -0.173 0.000 2.223 193 N HA -0.210 4.529 4.740 -0.002 0.000 0.185 193 N C 1.736 177.305 175.510 0.099 0.000 1.016 193 N CA 1.239 54.348 53.050 0.099 0.000 0.863 193 N CB -0.243 38.441 38.487 0.329 0.000 0.983 193 N HN 0.225 nan 8.380 nan 0.000 0.429 194 F N 1.850 121.743 119.950 -0.096 0.000 2.113 194 F HA -0.098 4.428 4.527 -0.002 0.000 0.297 194 F C 2.207 177.811 175.800 -0.328 0.000 1.103 194 F CA 0.680 58.523 58.000 -0.263 0.000 1.248 194 F CB -0.603 38.372 39.000 -0.042 0.000 0.999 194 F HN -0.079 nan 8.300 nan 0.000 0.475 195 L N -0.058 120.872 121.223 -0.487 0.000 2.012 195 L HA -0.217 4.122 4.340 -0.002 0.000 0.210 195 L C 2.260 178.861 176.870 -0.448 0.000 1.073 195 L CA 2.005 56.488 54.840 -0.595 0.000 0.748 195 L CB -1.139 40.415 42.059 -0.840 0.000 0.891 195 L HN 0.228 nan 8.230 nan 0.000 0.431 196 F N -0.406 119.399 119.950 -0.243 0.000 2.134 196 F HA -0.250 4.276 4.527 -0.002 0.000 0.299 196 F C 2.520 178.210 175.800 -0.184 0.000 1.097 196 F CA 1.047 58.953 58.000 -0.157 0.000 1.264 196 F CB -0.325 38.646 39.000 -0.048 0.000 1.001 196 F HN 0.086 nan 8.300 nan 0.000 0.479 197 K N 0.915 121.281 120.400 -0.057 0.000 2.097 197 K HA -0.117 4.202 4.320 -0.002 0.000 0.206 197 K C 1.698 178.073 176.600 -0.375 0.000 1.049 197 K CA 1.186 57.408 56.287 -0.108 0.000 0.933 197 K CB -0.562 31.875 32.500 -0.105 0.000 0.717 197 K HN 0.082 nan 8.250 nan 0.000 0.442 198 V N 0.817 120.287 119.914 -0.741 0.000 2.358 198 V HA -0.197 3.922 4.120 -0.002 0.000 0.246 198 V C 2.320 178.116 176.094 -0.497 0.000 1.047 198 V CA 1.948 63.593 62.300 -1.091 0.000 1.035 198 V CB -0.475 30.772 31.823 -0.961 0.000 0.658 198 V HN 0.300 nan 8.190 nan 0.000 0.452 199 R N 0.081 120.423 120.500 -0.263 0.000 2.080 199 R HA -0.203 4.136 4.340 -0.002 0.000 0.236 199 R C 2.356 178.617 176.300 -0.065 0.000 1.137 199 R CA 1.940 57.974 56.100 -0.111 0.000 0.943 199 R CB -0.418 29.878 30.300 -0.008 0.000 0.846 199 R HN 0.591 nan 8.270 nan 0.000 0.431 200 E N 0.364 120.542 120.200 -0.036 0.000 2.147 200 E HA -0.219 4.130 4.350 -0.002 0.000 0.199 200 E C 2.005 178.621 176.600 0.027 0.000 1.005 200 E CA 1.762 58.167 56.400 0.009 0.000 0.810 200 E CB -0.088 29.638 29.700 0.043 0.000 0.736 200 E HN 0.392 nan 8.360 nan 0.000 0.460 201 S N -0.765 114.946 115.700 0.019 0.000 2.447 201 S HA -0.025 4.444 4.470 -0.002 0.000 0.233 201 S C 1.720 176.370 174.600 0.084 0.000 1.006 201 S CA 0.711 58.969 58.200 0.097 0.000 0.957 201 S CB 0.033 63.365 63.200 0.221 0.000 0.773 201 S HN 0.429 nan 8.310 nan 0.000 0.507 202 G N 0.264 109.092 108.800 0.048 0.000 2.132 202 G HA2 -0.266 3.693 3.960 -0.002 0.000 0.234 202 G HA3 -0.266 3.693 3.960 -0.002 0.000 0.234 202 G C 0.774 175.763 174.900 0.149 0.000 0.989 202 G CA 0.414 45.573 45.100 0.098 0.000 0.676 202 G HN 0.579 nan 8.290 nan 0.000 0.522 203 S N -0.501 115.223 115.700 0.039 0.000 2.461 203 S HA 0.171 4.640 4.470 -0.002 0.000 0.228 203 S C 2.042 176.650 174.600 0.014 0.000 1.005 203 S CA 0.984 59.188 58.200 0.008 0.000 0.942 203 S CB -0.044 63.155 63.200 -0.002 0.000 0.776 203 S HN 0.509 nan 8.310 nan 0.000 0.514 204 L N 0.810 122.026 121.223 -0.012 0.000 2.607 204 L HA 0.219 4.558 4.340 -0.002 0.000 0.228 204 L C 0.506 177.344 176.870 -0.053 0.000 1.123 204 L CA -0.054 54.757 54.840 -0.047 0.000 0.890 204 L CB -0.076 41.944 42.059 -0.065 0.000 1.103 204 L HN 0.079 nan 8.230 nan 0.000 0.468 205 S N 0.441 116.146 115.700 0.009 0.000 2.603 205 S HA 0.168 4.637 4.470 -0.002 0.000 0.268 205 S C -1.429 173.145 174.600 -0.043 0.000 1.317 205 S CA -0.893 57.296 58.200 -0.018 0.000 1.012 205 S CB 1.293 64.491 63.200 -0.004 0.000 0.926 205 S HN -0.056 nan 8.310 nan 0.000 0.539 206 P HA -0.121 nan 4.420 nan 0.000 0.219 206 P C 1.185 178.410 177.300 -0.125 0.000 1.146 206 P CA 0.718 63.761 63.100 -0.095 0.000 0.808 206 P CB 0.063 31.711 31.700 -0.088 0.000 0.779 207 E N -1.395 118.681 120.200 -0.207 0.000 2.511 207 E HA -0.091 4.258 4.350 -0.002 0.000 0.196 207 E C 0.230 176.597 176.600 -0.390 0.000 1.066 207 E CA 0.795 57.015 56.400 -0.300 0.000 0.871 207 E CB -0.550 28.934 29.700 -0.360 0.000 0.863 207 E HN 0.363 nan 8.360 nan 0.000 0.520 208 H N -0.194 118.841 119.070 -0.058 0.000 2.812 208 H HA 0.556 5.111 4.556 -0.002 0.000 0.355 208 H C 0.307 175.590 175.328 -0.075 0.000 1.207 208 H CA -0.350 55.660 56.048 -0.063 0.000 1.217 208 H CB 1.195 30.928 29.762 -0.048 0.000 1.874 208 H HN 0.113 nan 8.280 nan 0.000 0.581 209 G N 0.778 109.622 108.800 0.073 0.000 2.599 209 G HA2 0.251 4.210 3.960 -0.002 0.000 0.264 209 G HA3 0.251 4.210 3.960 -0.002 0.000 0.264 209 G C -2.316 172.572 174.900 -0.021 0.000 1.200 209 G CA -1.011 44.082 45.100 -0.012 0.000 0.896 209 G HN 0.327 nan 8.290 nan 0.000 0.536 210 P HA 0.078 nan 4.420 nan 0.000 0.269 210 P C 0.339 177.615 177.300 -0.039 0.000 1.209 210 P CA -0.197 62.862 63.100 -0.069 0.000 0.776 210 P CB 1.212 32.861 31.700 -0.085 0.000 0.876 211 V N 3.394 123.302 119.914 -0.010 0.000 2.963 211 V HA 0.033 4.152 4.120 -0.002 0.000 0.306 211 V C -0.109 176.006 176.094 0.035 0.000 1.077 211 V CA -0.072 62.248 62.300 0.032 0.000 1.124 211 V CB 1.081 32.958 31.823 0.091 0.000 0.987 211 V HN 0.238 nan 8.190 nan 0.000 0.487 212 V N 6.724 126.641 119.914 0.004 0.000 2.347 212 V HA 0.412 4.531 4.120 -0.002 0.000 0.280 212 V C -0.149 175.965 176.094 0.033 0.000 1.021 212 V CA -0.327 61.958 62.300 -0.025 0.000 0.847 212 V CB 1.438 33.162 31.823 -0.165 0.000 0.990 212 V HN 0.670 nan 8.190 nan 0.000 0.444 213 V N 5.495 125.432 119.914 0.039 0.000 2.581 213 V HA 0.760 4.879 4.120 -0.002 0.000 0.303 213 V C -0.522 175.594 176.094 0.036 0.000 1.041 213 V CA -0.535 61.742 62.300 -0.038 0.000 0.907 213 V CB 1.799 33.603 31.823 -0.031 0.000 0.994 213 V HN 1.193 nan 8.190 nan 0.000 0.442 214 H N 1.569 120.606 119.070 -0.055 0.000 3.060 214 H HA 0.705 5.260 4.556 -0.002 0.000 0.330 214 H C -0.452 174.837 175.328 -0.064 0.000 1.305 214 H CA -0.339 55.681 56.048 -0.046 0.000 1.209 214 H CB 0.828 30.572 29.762 -0.029 0.000 1.913 214 H HN 0.722 nan 8.280 nan 0.000 0.534 215 C N 0.322 119.702 119.300 0.135 0.000 3.341 215 C HA 0.650 5.109 4.460 -0.002 0.000 0.084 215 C C 1.891 177.001 174.990 0.200 0.000 2.358 215 C CA 0.444 59.502 59.018 0.066 0.000 1.712 215 C CB 0.822 28.491 27.740 -0.118 0.000 2.847 215 C HN 0.793 nan 8.230 nan 0.000 0.400 216 S N 0.157 115.920 115.700 0.104 0.000 2.444 216 S HA 0.316 4.785 4.470 -0.002 0.000 0.223 216 S C 1.780 176.502 174.600 0.203 0.000 1.054 216 S CA 1.067 59.356 58.200 0.150 0.000 0.947 216 S CB -0.490 62.823 63.200 0.189 0.000 0.850 216 S HN 0.939 nan 8.310 nan 0.000 0.527 217 A N -0.186 122.773 122.820 0.233 0.000 2.220 217 A HA 0.537 4.856 4.320 -0.002 0.000 0.211 217 A C 1.436 179.084 177.584 0.107 0.000 1.176 217 A CA 0.762 52.954 52.037 0.257 0.000 0.834 217 A CB -0.698 18.432 19.000 0.217 0.000 0.868 217 A HN 1.287 nan 8.150 nan 0.000 0.488 218 G N 0.172 109.013 108.800 0.069 0.000 2.246 218 G HA2 -0.279 3.680 3.960 -0.002 0.000 0.273 218 G HA3 -0.279 3.680 3.960 -0.002 0.000 0.273 218 G C 0.584 175.495 174.900 0.019 0.000 1.055 218 G CA 0.982 46.109 45.100 0.044 0.000 0.851 218 G HN 1.406 nan 8.290 nan 0.000 0.500 219 I N -5.432 115.142 120.570 0.006 0.000 4.881 219 I HA 0.430 4.599 4.170 -0.002 0.000 0.319 219 I C 1.863 177.979 176.117 -0.002 0.000 1.205 219 I CA 0.736 62.041 61.300 0.009 0.000 1.368 219 I CB -0.366 37.645 38.000 0.018 0.000 1.484 219 I HN 0.088 nan 8.210 nan 0.000 0.486 220 G N 2.076 110.851 108.800 -0.042 0.000 2.654 220 G HA2 -0.008 3.950 3.960 -0.002 0.000 0.215 220 G HA3 -0.008 3.950 3.960 -0.002 0.000 0.215 220 G C 1.549 176.374 174.900 -0.126 0.000 1.310 220 G CA 0.602 45.658 45.100 -0.073 0.000 0.866 220 G HN 0.222 nan 8.290 nan 0.000 0.558 221 R N 0.439 120.767 120.500 -0.287 0.000 2.120 221 R HA 0.004 4.343 4.340 -0.002 0.000 0.234 221 R C 2.912 179.114 176.300 -0.162 0.000 1.123 221 R CA 1.280 57.103 56.100 -0.462 0.000 0.975 221 R CB -0.332 29.422 30.300 -0.911 0.000 0.866 221 R HN 0.274 nan 8.270 nan 0.000 0.446 222 S N 0.236 115.874 115.700 -0.103 0.000 2.383 222 S HA -0.082 4.387 4.470 -0.002 0.000 0.227 222 S C 2.046 176.679 174.600 0.056 0.000 1.026 222 S CA 1.244 59.437 58.200 -0.013 0.000 0.981 222 S CB -0.315 62.870 63.200 -0.024 0.000 0.818 222 S HN 0.623 nan 8.310 nan 0.000 0.472 223 G N 1.810 110.628 108.800 0.029 0.000 2.421 223 G HA2 -0.254 3.705 3.960 -0.002 0.000 0.216 223 G HA3 -0.254 3.705 3.960 -0.002 0.000 0.216 223 G C 1.674 176.622 174.900 0.081 0.000 1.171 223 G CA 1.728 46.855 45.100 0.045 0.000 0.775 223 G HN 0.629 nan 8.290 nan 0.000 0.543 224 T N -1.424 113.206 114.554 0.126 0.000 2.788 224 T HA -0.125 4.224 4.350 -0.002 0.000 0.268 224 T C 2.113 177.001 174.700 0.312 0.000 1.044 224 T CA 1.312 63.530 62.100 0.198 0.000 1.139 224 T CB -0.397 68.608 68.868 0.229 0.000 0.867 224 T HN 0.141 nan 8.240 nan 0.000 0.454 225 F N 1.644 121.738 119.950 0.241 0.000 2.051 225 F HA -0.054 4.472 4.527 -0.002 0.000 0.296 225 F C 2.642 178.402 175.800 -0.065 0.000 1.122 225 F CA 0.986 59.108 58.000 0.203 0.000 1.201 225 F CB -0.910 38.149 39.000 0.098 0.000 0.978 225 F HN 0.258 nan 8.300 nan 0.000 0.472 226 C N 0.192 119.421 119.300 -0.118 0.000 2.413 226 C HA -0.164 4.295 4.460 -0.002 0.000 0.276 226 C C 2.661 177.429 174.990 -0.370 0.000 1.236 226 C CA 0.904 59.562 59.018 -0.600 0.000 1.735 226 C CB -1.550 25.744 27.740 -0.744 0.000 2.031 226 C HN 0.633 nan 8.230 nan 0.000 0.474 227 L N 1.811 122.939 121.223 -0.157 0.000 2.012 227 L HA -0.099 4.239 4.340 -0.002 0.000 0.210 227 L C 2.598 179.420 176.870 -0.080 0.000 1.073 227 L CA 2.396 57.195 54.840 -0.068 0.000 0.748 227 L CB -0.977 41.087 42.059 0.007 0.000 0.891 227 L HN 0.299 nan 8.230 nan 0.000 0.431 228 A N -0.934 121.831 122.820 -0.092 0.000 1.873 228 A HA -0.270 4.049 4.320 -0.002 0.000 0.215 228 A C 2.100 179.586 177.584 -0.163 0.000 1.186 228 A CA 1.805 53.775 52.037 -0.113 0.000 0.616 228 A CB -1.066 17.895 19.000 -0.066 0.000 0.823 228 A HN 0.559 nan 8.150 nan 0.000 0.442 229 D N -1.017 119.224 120.400 -0.265 0.000 2.106 229 D HA -0.137 4.502 4.640 -0.002 0.000 0.191 229 D C 1.955 178.227 176.300 -0.046 0.000 0.997 229 D CA 2.158 56.031 54.000 -0.212 0.000 0.834 229 D CB -0.271 40.366 40.800 -0.272 0.000 0.956 229 D HN 0.334 nan 8.370 nan 0.000 0.448 230 T N -1.016 113.548 114.554 0.017 0.000 2.746 230 T HA -0.152 4.196 4.350 -0.002 0.000 0.267 230 T C 2.178 176.887 174.700 0.014 0.000 1.039 230 T CA 1.245 63.386 62.100 0.068 0.000 1.142 230 T CB -0.576 68.364 68.868 0.120 0.000 0.866 230 T HN 0.303 nan 8.240 nan 0.000 0.444 231 C N 0.825 120.114 119.300 -0.018 0.000 2.425 231 C HA 0.079 4.538 4.460 -0.002 0.000 0.277 231 C C 2.674 177.647 174.990 -0.027 0.000 1.280 231 C CA 0.317 59.316 59.018 -0.031 0.000 1.744 231 C CB -1.328 26.373 27.740 -0.066 0.000 1.989 231 C HN 0.518 nan 8.230 nan 0.000 0.491 232 L N -0.154 121.051 121.223 -0.029 0.000 2.005 232 L HA -0.147 4.192 4.340 -0.002 0.000 0.207 232 L C 2.547 179.418 176.870 0.002 0.000 1.072 232 L CA 1.092 55.928 54.840 -0.006 0.000 0.744 232 L CB -0.721 41.343 42.059 0.009 0.000 0.895 232 L HN 0.271 nan 8.230 nan 0.000 0.433 233 L N -0.203 121.020 121.223 -0.001 0.000 2.042 233 L HA -0.235 4.104 4.340 -0.002 0.000 0.210 233 L C 2.348 179.216 176.870 -0.004 0.000 1.076 233 L CA 1.698 56.536 54.840 -0.003 0.000 0.749 233 L CB -0.402 41.653 42.059 -0.006 0.000 0.893 233 L HN 0.130 nan 8.230 nan 0.000 0.432 234 L N -1.732 119.490 121.223 -0.001 0.000 2.083 234 L HA -0.249 4.089 4.340 -0.002 0.000 0.209 234 L C 2.484 179.352 176.870 -0.003 0.000 1.083 234 L CA 1.439 56.279 54.840 0.000 0.000 0.752 234 L CB -0.377 41.685 42.059 0.005 0.000 0.899 234 L HN 0.336 nan 8.230 nan 0.000 0.433 235 M N -0.777 118.820 119.600 -0.005 0.000 2.279 235 M HA -0.201 4.278 4.480 -0.002 0.000 0.264 235 M C 1.401 177.698 176.300 -0.006 0.000 1.062 235 M CA 1.305 56.602 55.300 -0.005 0.000 1.099 235 M CB -0.321 32.276 32.600 -0.005 0.000 1.394 235 M HN 0.134 nan 8.290 nan 0.000 0.426 236 D N 0.338 120.734 120.400 -0.007 0.000 2.277 236 D HA -0.056 4.583 4.640 -0.002 0.000 0.208 236 D C 1.693 177.985 176.300 -0.012 0.000 0.962 236 D CA 1.021 55.014 54.000 -0.011 0.000 0.865 236 D CB 0.070 40.862 40.800 -0.013 0.000 0.939 236 D HN 0.330 nan 8.370 nan 0.000 0.510 237 K N -0.157 120.238 120.400 -0.010 0.000 2.352 237 K HA 0.153 4.472 4.320 -0.002 0.000 0.194 237 K C 0.627 177.223 176.600 -0.006 0.000 1.038 237 K CA 0.068 56.349 56.287 -0.009 0.000 1.023 237 K CB 0.927 33.422 32.500 -0.008 0.000 0.840 237 K HN -0.013 nan 8.250 nan 0.000 0.519 238 R N 0.810 121.308 120.500 -0.004 0.000 2.536 238 R HA 0.230 4.569 4.340 -0.002 0.000 0.279 238 R C 0.906 177.204 176.300 -0.003 0.000 1.001 238 R CA -0.362 55.737 56.100 -0.002 0.000 1.027 238 R CB 1.048 31.349 30.300 0.001 0.000 1.096 238 R HN -0.089 nan 8.270 nan 0.000 0.502 239 K N 0.409 120.808 120.400 -0.002 0.000 2.097 239 K HA -0.114 4.205 4.320 -0.002 0.000 0.205 239 K C 0.212 176.811 176.600 -0.001 0.000 1.050 239 K CA 1.119 57.405 56.287 -0.002 0.000 0.938 239 K CB 0.092 32.592 32.500 -0.001 0.000 0.718 239 K HN 0.416 nan 8.250 nan 0.000 0.442 240 D N 0.166 120.567 120.400 0.002 0.000 2.477 240 D HA 0.149 4.787 4.640 -0.002 0.000 0.239 240 D C -2.200 174.103 176.300 0.004 0.000 1.102 240 D CA -2.579 51.423 54.000 0.004 0.000 0.901 240 D CB 1.529 42.333 40.800 0.006 0.000 1.026 240 D HN -0.202 nan 8.370 nan 0.000 0.515 241 P HA -0.124 nan 4.420 nan 0.000 0.219 241 P C 1.119 178.421 177.300 0.003 0.000 1.146 241 P CA 0.939 64.039 63.100 0.001 0.000 0.808 241 P CB 0.205 31.905 31.700 -0.002 0.000 0.779 242 S N -1.464 114.241 115.700 0.008 0.000 2.607 242 S HA -0.023 4.445 4.470 -0.002 0.000 0.224 242 S C 1.708 176.319 174.600 0.018 0.000 0.969 242 S CA 0.727 58.936 58.200 0.015 0.000 0.927 242 S CB -1.200 62.013 63.200 0.021 0.000 0.772 242 S HN 0.198 nan 8.310 nan 0.000 0.533 243 S N 0.558 116.266 115.700 0.014 0.000 2.527 243 S HA 0.173 4.642 4.470 -0.002 0.000 0.222 243 S C 0.532 175.141 174.600 0.015 0.000 0.985 243 S CA -0.233 57.977 58.200 0.017 0.000 0.921 243 S CB -0.608 62.600 63.200 0.014 0.000 0.772 243 S HN 0.296 nan 8.310 nan 0.000 0.529 244 V N 3.882 123.800 119.914 0.007 0.000 2.434 244 V HA 0.115 4.234 4.120 -0.002 0.000 0.281 244 V C 0.201 176.293 176.094 -0.005 0.000 1.005 244 V CA 0.051 62.351 62.300 -0.000 0.000 1.089 244 V CB 0.008 31.823 31.823 -0.013 0.000 0.978 244 V HN 0.390 nan 8.190 nan 0.000 0.474 245 D N 4.839 125.245 120.400 0.010 0.000 2.411 245 D HA 0.118 4.757 4.640 -0.002 0.000 0.225 245 D C 1.012 177.314 176.300 0.003 0.000 1.156 245 D CA -0.285 53.727 54.000 0.021 0.000 0.874 245 D CB 1.110 41.937 40.800 0.045 0.000 1.034 245 D HN 0.545 nan 8.370 nan 0.000 0.502 246 I N 3.963 124.492 120.570 -0.069 0.000 2.335 246 I HA -0.282 3.887 4.170 -0.002 0.000 0.251 246 I C 1.638 177.774 176.117 0.033 0.000 1.129 246 I CA 1.184 62.420 61.300 -0.106 0.000 1.402 246 I CB 0.263 38.014 38.000 -0.415 0.000 1.069 246 I HN 0.253 nan 8.210 nan 0.000 0.424 247 K N 1.013 121.486 120.400 0.121 0.000 2.026 247 K HA -0.244 4.074 4.320 -0.002 0.000 0.208 247 K C 2.208 178.880 176.600 0.119 0.000 1.048 247 K CA 1.802 58.193 56.287 0.172 0.000 0.929 247 K CB -0.376 32.236 32.500 0.188 0.000 0.713 247 K HN 0.364 nan 8.250 nan 0.000 0.439 248 K N 1.574 122.029 120.400 0.091 0.000 2.074 248 K HA -0.175 4.144 4.320 -0.002 0.000 0.209 248 K C 1.953 178.605 176.600 0.086 0.000 1.048 248 K CA 1.672 58.005 56.287 0.077 0.000 0.926 248 K CB -0.132 32.405 32.500 0.061 0.000 0.713 248 K HN -0.037 nan 8.250 nan 0.000 0.444 249 V N 1.739 121.699 119.914 0.077 0.000 2.358 249 V HA -0.227 3.892 4.120 -0.002 0.000 0.246 249 V C 2.418 178.581 176.094 0.115 0.000 1.047 249 V CA 1.426 63.779 62.300 0.087 0.000 1.035 249 V CB -0.527 31.329 31.823 0.055 0.000 0.658 249 V HN 0.364 nan 8.190 nan 0.000 0.452 250 L N -0.009 121.283 121.223 0.115 0.000 2.012 250 L HA -0.141 4.197 4.340 -0.002 0.000 0.210 250 L C 2.187 179.149 176.870 0.154 0.000 1.073 250 L CA 1.899 56.823 54.840 0.140 0.000 0.748 250 L CB -0.739 41.419 42.059 0.165 0.000 0.891 250 L HN 0.211 nan 8.230 nan 0.000 0.431 251 L N -0.603 120.701 121.223 0.135 0.000 2.131 251 L HA -0.190 4.149 4.340 -0.002 0.000 0.210 251 L C 2.535 179.488 176.870 0.138 0.000 1.092 251 L CA 1.346 56.257 54.840 0.118 0.000 0.759 251 L CB -0.521 41.587 42.059 0.082 0.000 0.903 251 L HN 0.368 nan 8.230 nan 0.000 0.435 252 E N 0.595 120.891 120.200 0.160 0.000 2.072 252 E HA -0.193 4.155 4.350 -0.002 0.000 0.191 252 E C 2.237 179.044 176.600 0.346 0.000 0.985 252 E CA 1.378 57.905 56.400 0.213 0.000 0.801 252 E CB -0.096 29.728 29.700 0.207 0.000 0.750 252 E HN 0.331 nan 8.360 nan 0.000 0.452 253 M N -0.265 119.531 119.600 0.327 0.000 2.229 253 M HA -0.049 4.430 4.480 -0.002 0.000 0.264 253 M C 2.100 178.660 176.300 0.433 0.000 1.063 253 M CA 1.203 56.758 55.300 0.423 0.000 1.114 253 M CB -0.183 32.563 32.600 0.243 0.000 1.387 253 M HN -0.005 nan 8.290 nan 0.000 0.420 254 R N 0.503 121.182 120.500 0.297 0.000 2.357 254 R HA -0.057 4.282 4.340 -0.002 0.000 0.202 254 R C 1.644 178.175 176.300 0.385 0.000 1.047 254 R CA 0.638 56.917 56.100 0.298 0.000 1.034 254 R CB -0.107 30.320 30.300 0.213 0.000 0.875 254 R HN 0.430 nan 8.270 nan 0.000 0.473 255 K N -0.608 119.941 120.400 0.250 0.000 2.296 255 K HA -0.032 4.287 4.320 -0.002 0.000 0.200 255 K C 0.918 177.604 176.600 0.143 0.000 1.048 255 K CA 0.929 57.284 56.287 0.114 0.000 0.966 255 K CB 0.223 32.547 32.500 -0.292 0.000 0.754 255 K HN 0.131 nan 8.250 nan 0.000 0.466 256 F N 0.041 120.301 119.950 0.516 0.000 2.678 256 F HA 0.224 4.750 4.527 -0.002 0.000 0.291 256 F C 0.760 176.710 175.800 0.249 0.000 1.123 256 F CA -0.232 58.001 58.000 0.388 0.000 1.395 256 F CB 0.566 39.697 39.000 0.219 0.000 1.121 256 F HN -0.226 nan 8.300 nan 0.000 0.592 257 R N 1.053 121.730 120.500 0.296 0.000 2.536 257 R HA 0.390 4.729 4.340 -0.002 0.000 0.269 257 R C -0.834 175.383 176.300 -0.137 0.000 1.113 257 R CA -0.685 55.298 56.100 -0.195 0.000 0.948 257 R CB 1.466 31.735 30.300 -0.051 0.000 1.237 257 R HN 0.108 nan 8.270 nan 0.000 0.441 258 M N 1.853 121.191 119.600 -0.437 0.000 2.226 258 M HA 0.394 4.873 4.480 -0.002 0.000 0.324 258 M C 1.044 177.347 176.300 0.005 0.000 1.112 258 M CA 1.183 56.442 55.300 -0.068 0.000 1.176 258 M CB 0.655 33.208 32.600 -0.077 0.000 1.430 258 M HN 0.810 nan 8.290 nan 0.000 0.462 259 G N 1.191 110.037 108.800 0.076 0.000 2.220 259 G HA2 -0.257 3.701 3.960 -0.002 0.000 0.269 259 G HA3 -0.257 3.701 3.960 -0.002 0.000 0.269 259 G C 0.131 175.101 174.900 0.117 0.000 0.977 259 G CA 0.422 45.578 45.100 0.094 0.000 0.634 259 G HN 0.799 nan 8.290 nan 0.000 0.539 260 L N 1.112 122.400 121.223 0.108 0.000 2.737 260 L HA 0.139 4.478 4.340 -0.002 0.000 0.279 260 L C 0.921 177.883 176.870 0.153 0.000 1.200 260 L CA 0.292 55.197 54.840 0.109 0.000 0.952 260 L CB -0.174 41.954 42.059 0.115 0.000 1.240 260 L HN 0.327 nan 8.230 nan 0.000 0.486 261 I N 3.107 123.748 120.570 0.118 0.000 7.320 261 I HA -0.199 3.970 4.170 -0.002 0.000 0.126 261 I C 0.847 177.050 176.117 0.143 0.000 1.838 261 I CA 0.308 61.679 61.300 0.118 0.000 2.037 261 I CB -0.646 37.467 38.000 0.188 0.000 3.632 261 I HN 0.852 nan 8.210 nan 0.000 0.169 262 Q N 2.268 122.083 119.800 0.026 0.000 2.398 262 Q HA 0.122 4.461 4.340 -0.002 0.000 0.204 262 Q C 1.058 176.939 176.000 -0.198 0.000 0.932 262 Q CA 1.360 57.187 55.803 0.039 0.000 0.916 262 Q CB 0.786 29.532 28.738 0.014 0.000 1.024 262 Q HN 0.877 nan 8.270 nan 0.000 0.504 263 T N -5.441 108.839 114.554 -0.457 0.000 2.883 263 T HA 0.657 5.006 4.350 -0.002 0.000 0.296 263 T C 0.802 175.058 174.700 -0.741 0.000 1.117 263 T CA -0.218 61.527 62.100 -0.591 0.000 1.006 263 T CB 1.608 70.339 68.868 -0.229 0.000 1.191 263 T HN -0.099 nan 8.240 nan 0.000 0.508 264 A N 0.815 123.307 122.820 -0.547 0.000 1.972 264 A HA -0.022 4.297 4.320 -0.002 0.000 0.219 264 A C 1.667 179.118 177.584 -0.221 0.000 1.169 264 A CA 2.047 53.947 52.037 -0.229 0.000 0.635 264 A CB -1.230 17.786 19.000 0.027 0.000 0.810 264 A HN 0.930 nan 8.150 nan 0.000 0.446 265 D N -0.418 119.853 120.400 -0.214 0.000 2.097 265 D HA -0.157 4.482 4.640 -0.002 0.000 0.195 265 D C 2.222 178.434 176.300 -0.146 0.000 0.989 265 D CA 1.567 55.444 54.000 -0.206 0.000 0.827 265 D CB -0.246 40.469 40.800 -0.142 0.000 0.966 265 D HN 0.586 nan 8.370 nan 0.000 0.456 266 Q N -0.379 119.365 119.800 -0.093 0.000 2.170 266 Q HA -0.118 4.221 4.340 -0.002 0.000 0.203 266 Q C 2.044 178.085 176.000 0.069 0.000 0.976 266 Q CA 0.530 56.353 55.803 0.035 0.000 0.858 266 Q CB -0.092 28.658 28.738 0.020 0.000 0.907 266 Q HN 0.247 nan 8.270 nan 0.000 0.433 267 L N 1.074 122.293 121.223 -0.007 0.000 2.027 267 L HA -0.175 4.164 4.340 -0.002 0.000 0.206 267 L C 2.380 179.279 176.870 0.048 0.000 1.074 267 L CA 1.823 56.751 54.840 0.146 0.000 0.745 267 L CB -0.515 41.701 42.059 0.262 0.000 0.898 267 L HN 0.041 nan 8.230 nan 0.000 0.433 268 R N -1.455 118.756 120.500 -0.481 0.000 2.073 268 R HA -0.253 4.086 4.340 -0.002 0.000 0.234 268 R C 2.384 178.588 176.300 -0.160 0.000 1.134 268 R CA 2.009 57.514 56.100 -0.992 0.000 0.952 268 R CB -0.726 28.750 30.300 -1.374 0.000 0.850 268 R HN 0.387 nan 8.270 nan 0.000 0.433 269 F N 1.406 121.225 119.950 -0.218 0.000 2.120 269 F HA -0.216 4.310 4.527 -0.002 0.000 0.300 269 F C 2.218 177.991 175.800 -0.045 0.000 1.095 269 F CA 1.937 59.854 58.000 -0.138 0.000 1.249 269 F CB -0.450 38.433 39.000 -0.195 0.000 0.995 269 F HN 0.011 nan 8.300 nan 0.000 0.480 270 S N -0.577 115.133 115.700 0.017 0.000 2.353 270 S HA -0.233 4.236 4.470 -0.002 0.000 0.222 270 S C 1.813 176.405 174.600 -0.015 0.000 1.035 270 S CA 1.536 59.725 58.200 -0.018 0.000 1.025 270 S CB -0.810 62.467 63.200 0.129 0.000 0.902 270 S HN 0.465 nan 8.310 nan 0.000 0.440 271 Y N 1.846 122.160 120.300 0.024 0.000 2.114 271 Y HA -0.166 4.383 4.550 -0.002 0.000 0.282 271 Y C 2.207 178.002 175.900 -0.176 0.000 1.165 271 Y CA 1.078 59.232 58.100 0.091 0.000 1.148 271 Y CB -0.671 38.101 38.460 0.521 0.000 0.972 271 Y HN 0.166 nan 8.280 nan 0.000 0.504 272 L N -1.103 120.056 121.223 -0.107 0.000 1.970 272 L HA -0.325 4.014 4.340 -0.002 0.000 0.212 272 L C 2.687 179.357 176.870 -0.333 0.000 1.071 272 L CA 1.401 56.035 54.840 -0.343 0.000 0.751 272 L CB -0.975 40.924 42.059 -0.266 0.000 0.889 272 L HN 0.262 nan 8.230 nan 0.000 0.432 273 A N -0.623 121.930 122.820 -0.444 0.000 1.908 273 A HA -0.177 4.142 4.320 -0.002 0.000 0.218 273 A C 2.292 179.759 177.584 -0.195 0.000 1.181 273 A CA 2.006 53.831 52.037 -0.353 0.000 0.627 273 A CB -0.878 17.880 19.000 -0.403 0.000 0.818 273 A HN 0.237 nan 8.150 nan 0.000 0.445 274 V N 0.165 119.973 119.914 -0.177 0.000 2.223 274 V HA -0.286 3.833 4.120 -0.002 0.000 0.244 274 V C 2.429 178.466 176.094 -0.096 0.000 1.045 274 V CA 2.091 64.318 62.300 -0.122 0.000 1.000 274 V CB -0.735 31.005 31.823 -0.139 0.000 0.635 274 V HN 0.588 nan 8.190 nan 0.000 0.445 275 I N -0.037 120.453 120.570 -0.134 0.000 2.113 275 I HA -0.328 3.840 4.170 -0.002 0.000 0.242 275 I C 2.655 178.726 176.117 -0.076 0.000 1.064 275 I CA 2.235 63.463 61.300 -0.120 0.000 1.320 275 I CB -0.361 37.507 38.000 -0.220 0.000 1.028 275 I HN 0.373 nan 8.210 nan 0.000 0.406 276 E N 1.037 121.179 120.200 -0.096 0.000 2.106 276 E HA -0.134 4.215 4.350 -0.002 0.000 0.192 276 E C 2.084 178.724 176.600 0.067 0.000 0.984 276 E CA 1.390 57.775 56.400 -0.025 0.000 0.806 276 E CB -0.421 29.245 29.700 -0.056 0.000 0.750 276 E HN 0.446 nan 8.360 nan 0.000 0.458 277 G N 0.277 109.109 108.800 0.053 0.000 2.418 277 G HA2 -0.256 3.703 3.960 -0.002 0.000 0.217 277 G HA3 -0.256 3.703 3.960 -0.002 0.000 0.217 277 G C 1.694 176.728 174.900 0.224 0.000 1.158 277 G CA 0.989 46.204 45.100 0.192 0.000 0.771 277 G HN 0.429 nan 8.290 nan 0.000 0.545 278 A N 0.780 123.661 122.820 0.103 0.000 1.933 278 A HA -0.021 4.298 4.320 -0.002 0.000 0.218 278 A C 2.321 179.944 177.584 0.066 0.000 1.175 278 A CA 1.942 54.020 52.037 0.068 0.000 0.628 278 A CB -0.318 18.695 19.000 0.022 0.000 0.814 278 A HN 0.378 nan 8.150 nan 0.000 0.444 279 K N -1.562 118.885 120.400 0.079 0.000 2.002 279 K HA -0.121 4.198 4.320 -0.002 0.000 0.209 279 K C 1.849 178.499 176.600 0.084 0.000 1.048 279 K CA 1.586 57.914 56.287 0.067 0.000 0.930 279 K CB -0.410 32.134 32.500 0.073 0.000 0.714 279 K HN 0.517 nan 8.250 nan 0.000 0.438 280 F N 2.005 121.970 119.950 0.025 0.000 2.161 280 F HA -0.176 4.350 4.527 -0.002 0.000 0.300 280 F C 1.968 177.737 175.800 -0.052 0.000 1.089 280 F CA 1.182 59.192 58.000 0.017 0.000 1.282 280 F CB -0.053 39.003 39.000 0.094 0.000 1.010 280 F HN -0.075 nan 8.300 nan 0.000 0.485 281 I N 0.573 121.106 120.570 -0.062 0.000 2.286 281 I HA -0.331 3.838 4.170 -0.002 0.000 0.248 281 I C 2.294 178.277 176.117 -0.223 0.000 1.115 281 I CA 1.723 62.904 61.300 -0.198 0.000 1.392 281 I CB -0.350 37.606 38.000 -0.073 0.000 1.065 281 I HN 0.298 nan 8.210 nan 0.000 0.418 282 M N -0.722 118.791 119.600 -0.146 0.000 2.502 282 M HA 0.400 4.879 4.480 -0.002 0.000 0.243 282 M C 1.163 177.375 176.300 -0.146 0.000 1.130 282 M CA 0.831 56.056 55.300 -0.125 0.000 1.055 282 M CB 0.390 32.948 32.600 -0.069 0.000 1.457 282 M HN 0.134 nan 8.290 nan 0.000 0.488 283 G N 0.882 109.564 108.800 -0.197 0.000 2.303 283 G HA2 0.063 4.022 3.960 -0.002 0.000 0.260 283 G HA3 0.063 4.022 3.960 -0.002 0.000 0.260 283 G C -0.545 174.305 174.900 -0.083 0.000 1.106 283 G CA 0.296 45.286 45.100 -0.183 0.000 0.900 283 G HN 0.997 nan 8.290 nan 0.000 0.495 284 D N 0.000 120.374 120.400 -0.044 0.000 6.856 284 D HA 0.000 4.639 4.640 -0.002 0.000 0.175 284 D CA 0.000 nan 54.000 nan 0.000 0.868 284 D CB 0.000 nan 40.800 nan 0.000 0.688 284 D HN 0.000 nan 8.370 nan 0.000 0.683