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 2as9_1_A DATA FIRST_RESID 1 DATA SEQUENCE MEKNVTQVKD TNNFPYNGVV SFKDATGFVI GKNTIITNKH VSKDYKVGDR DATA SEQUENCE ITAHPNGDKG NGGIYKIKSI SDYPGDEDIS VMNIEEQAVE RGPKGFNFNE DATA SEQUENCE NVQAFNFAKD AKVDDKIKVI GYPLPAQNSF KQFESTGTIK RIKDNILNFD DATA SEQUENCE AYIEPGNSGS PVLNSNNEVI GVVYGGIGKI GSEYNGAVYF TPQIKDFIQK DATA SEQUENCE HIEQHHH 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.360 176.300 0.099 0.000 1.140 1 M CA 0.000 55.367 55.300 0.112 0.000 0.988 1 M CB 0.000 nan 32.600 nan 0.000 1.302 2 E N 1.736 122.010 120.200 0.124 0.000 2.290 2 E HA 0.446 4.795 4.350 -0.001 0.000 0.277 2 E C -0.485 176.182 176.600 0.110 0.000 1.035 2 E CA -0.084 56.373 56.400 0.095 0.000 0.873 2 E CB 1.732 31.488 29.700 0.094 0.000 1.029 2 E HN 0.635 nan 8.360 nan 0.000 0.419 3 K N 3.891 124.315 120.400 0.040 0.000 2.675 3 K HA 0.212 4.531 4.320 -0.001 0.000 0.224 3 K C -1.093 175.494 176.600 -0.022 0.000 1.003 3 K CA -0.363 55.910 56.287 -0.022 0.000 1.034 3 K CB 0.226 32.597 32.500 -0.214 0.000 1.218 3 K HN 0.282 nan 8.250 nan 0.000 0.507 4 N N 3.515 122.234 118.700 0.032 0.000 2.762 4 N HA 0.182 4.921 4.740 -0.001 0.000 0.252 4 N C -1.279 174.265 175.510 0.056 0.000 1.269 4 N CA -0.410 52.658 53.050 0.029 0.000 0.799 4 N CB 1.870 40.377 38.487 0.032 0.000 1.173 4 N HN 0.043 nan 8.380 nan 0.000 0.516 5 V N 1.050 120.997 119.914 0.054 0.000 2.448 5 V HA 0.523 4.643 4.120 -0.001 0.000 0.295 5 V C 0.149 176.320 176.094 0.129 0.000 1.025 5 V CA -0.305 62.059 62.300 0.108 0.000 0.859 5 V CB 1.935 33.820 31.823 0.104 0.000 0.988 5 V HN 0.366 nan 8.190 nan 0.000 0.431 6 T N 3.960 118.607 114.554 0.155 0.000 2.863 6 T HA 0.373 4.722 4.350 -0.001 0.000 0.285 6 T C -0.446 174.318 174.700 0.107 0.000 1.009 6 T CA -0.444 61.724 62.100 0.112 0.000 0.989 6 T CB 1.779 70.666 68.868 0.033 0.000 1.004 6 T HN 0.729 nan 8.240 nan 0.000 0.455 7 Q N 2.245 122.046 119.800 0.002 0.000 2.297 7 Q HA 0.282 4.621 4.340 -0.001 0.000 0.267 7 Q C -0.575 175.213 176.000 -0.353 0.000 1.006 7 Q CA -0.356 55.214 55.803 -0.388 0.000 0.896 7 Q CB 0.532 29.086 28.738 -0.306 0.000 1.186 7 Q HN 0.470 nan 8.270 nan 0.000 0.392 8 V N 4.619 124.246 119.914 -0.479 0.000 2.479 8 V HA -0.057 4.062 4.120 -0.001 0.000 0.281 8 V C 1.151 177.012 176.094 -0.389 0.000 1.031 8 V CA 0.054 62.056 62.300 -0.496 0.000 1.038 8 V CB 0.932 32.371 31.823 -0.640 0.000 0.981 8 V HN 0.772 nan 8.190 nan 0.000 0.478 9 K N 2.157 122.356 120.400 -0.336 0.000 2.031 9 K HA -0.037 4.283 4.320 -0.001 0.000 0.205 9 K C 0.585 177.071 176.600 -0.190 0.000 1.049 9 K CA 1.242 57.400 56.287 -0.215 0.000 0.939 9 K CB -0.046 32.361 32.500 -0.155 0.000 0.717 9 K HN 0.911 nan 8.250 nan 0.000 0.438 10 D N -0.707 119.550 120.400 -0.239 0.000 2.575 10 D HA 0.134 4.773 4.640 -0.001 0.000 0.250 10 D C 0.174 176.385 176.300 -0.148 0.000 1.279 10 D CA -0.137 53.777 54.000 -0.143 0.000 0.925 10 D CB 1.629 42.380 40.800 -0.081 0.000 1.261 10 D HN 0.196 nan 8.370 nan 0.000 0.567 11 T N 0.204 114.713 114.554 -0.075 0.000 3.169 11 T HA 0.093 4.442 4.350 -0.001 0.000 0.250 11 T C 0.852 175.475 174.700 -0.130 0.000 1.111 11 T CA -0.111 61.988 62.100 -0.002 0.000 1.010 11 T CB -0.054 68.893 68.868 0.132 0.000 0.984 11 T HN 0.207 nan 8.240 nan 0.000 0.537 12 N N 1.933 120.561 118.700 -0.121 0.000 2.336 12 N HA 0.087 4.827 4.740 -0.001 0.000 0.189 12 N C -0.363 175.061 175.510 -0.143 0.000 1.113 12 N CA 0.138 53.060 53.050 -0.214 0.000 0.858 12 N CB 0.158 38.602 38.487 -0.072 0.000 0.970 12 N HN 0.471 nan 8.380 nan 0.000 0.471 13 N N 0.404 119.086 118.700 -0.030 0.000 2.370 13 N HA 0.163 4.902 4.740 -0.001 0.000 0.303 13 N C -0.760 174.771 175.510 0.034 0.000 1.103 13 N CA -0.539 52.529 53.050 0.031 0.000 0.848 13 N CB 1.239 39.776 38.487 0.084 0.000 1.235 13 N HN -0.057 nan 8.380 nan 0.000 0.496 14 F N 3.402 123.257 119.950 -0.158 0.000 2.563 14 F HA 0.177 4.703 4.527 -0.001 0.000 0.363 14 F C -0.898 174.696 175.800 -0.343 0.000 1.123 14 F CA -1.196 56.644 58.000 -0.267 0.000 1.307 14 F CB 0.793 39.634 39.000 -0.265 0.000 1.115 14 F HN 0.453 nan 8.300 nan 0.000 0.592 15 P HA -0.094 nan 4.420 nan 0.000 0.240 15 P C 0.951 177.749 177.300 -0.838 0.000 1.190 15 P CA 1.184 63.233 63.100 -1.752 0.000 0.781 15 P CB -0.144 30.851 31.700 -1.176 0.000 0.931 16 Y N 2.319 122.452 120.300 -0.278 0.000 2.274 16 Y HA -0.163 4.386 4.550 -0.001 0.000 0.290 16 Y C 2.185 178.040 175.900 -0.074 0.000 1.145 16 Y CA 1.160 59.188 58.100 -0.121 0.000 1.203 16 Y CB -1.285 37.108 38.460 -0.110 0.000 0.984 16 Y HN 0.123 nan 8.280 nan 0.000 0.533 17 N N 0.273 118.928 118.700 -0.075 0.000 2.515 17 N HA 0.007 4.746 4.740 -0.001 0.000 0.191 17 N C 1.277 176.798 175.510 0.019 0.000 1.182 17 N CA 0.903 53.842 53.050 -0.185 0.000 0.879 17 N CB -0.500 37.752 38.487 -0.392 0.000 0.984 17 N HN 0.297 nan 8.380 nan 0.000 0.453 18 G N -0.642 108.146 108.800 -0.019 0.000 3.088 18 G HA2 0.241 4.200 3.960 -0.001 0.000 0.217 18 G HA3 0.241 4.200 3.960 -0.001 0.000 0.217 18 G C -0.264 174.901 174.900 0.443 0.000 1.159 18 G CA -0.188 44.937 45.100 0.041 0.000 0.760 18 G HN 0.175 nan 8.290 nan 0.000 0.550 19 V N 1.330 121.495 119.914 0.418 0.000 2.472 19 V HA 0.585 4.704 4.120 -0.001 0.000 0.290 19 V C 0.256 176.614 176.094 0.440 0.000 1.037 19 V CA -0.907 61.687 62.300 0.490 0.000 0.908 19 V CB 1.427 33.514 31.823 0.439 0.000 0.985 19 V HN 0.169 nan 8.190 nan 0.000 0.454 20 V N 1.496 121.641 119.914 0.386 0.000 3.019 20 V HA 0.897 5.016 4.120 -0.001 0.000 0.317 20 V C -0.256 175.910 176.094 0.119 0.000 1.094 20 V CA -0.540 61.872 62.300 0.187 0.000 1.000 20 V CB 2.139 33.999 31.823 0.061 0.000 1.060 20 V HN 0.821 nan 8.190 nan 0.000 0.443 21 S N 1.647 117.256 115.700 -0.152 0.000 2.519 21 S HA 0.791 5.260 4.470 -0.001 0.000 0.309 21 S C -1.001 173.439 174.600 -0.266 0.000 1.100 21 S CA -0.466 57.601 58.200 -0.222 0.000 1.059 21 S CB 0.500 63.376 63.200 -0.539 0.000 1.008 21 S HN 0.571 nan 8.310 nan 0.000 0.478 22 F N 2.962 122.872 119.950 -0.068 0.000 2.410 22 F HA 0.517 5.043 4.527 -0.001 0.000 0.324 22 F C 1.784 177.614 175.800 0.050 0.000 1.093 22 F CA -0.859 57.026 58.000 -0.191 0.000 1.028 22 F CB 0.662 39.364 39.000 -0.497 0.000 1.309 22 F HN 0.639 nan 8.300 nan 0.000 0.499 23 K N 0.271 120.868 120.400 0.328 0.000 2.089 23 K HA -0.228 4.092 4.320 -0.001 0.000 0.210 23 K C 0.607 177.487 176.600 0.467 0.000 1.048 23 K CA 2.309 58.855 56.287 0.432 0.000 0.926 23 K CB -0.148 32.614 32.500 0.436 0.000 0.714 23 K HN 0.799 nan 8.250 nan 0.000 0.448 24 D N -2.115 118.552 120.400 0.445 0.000 2.594 24 D HA 0.221 4.861 4.640 -0.001 0.000 0.256 24 D C -0.404 176.059 176.300 0.272 0.000 1.393 24 D CA -0.156 54.025 54.000 0.301 0.000 0.797 24 D CB 0.592 41.535 40.800 0.239 0.000 1.110 24 D HN 0.184 nan 8.370 nan 0.000 0.495 25 A N -0.634 122.384 122.820 0.330 0.000 2.529 25 A HA 0.788 5.107 4.320 -0.001 0.000 0.296 25 A C -0.863 176.985 177.584 0.440 0.000 1.205 25 A CA -0.586 51.624 52.037 0.288 0.000 0.671 25 A CB 1.356 20.443 19.000 0.144 0.000 1.301 25 A HN -0.010 nan 8.150 nan 0.000 0.450 26 T N -0.675 114.138 114.554 0.432 0.000 2.924 26 T HA 0.800 5.149 4.350 -0.001 0.000 0.291 26 T C 0.105 175.159 174.700 0.590 0.000 1.045 26 T CA 0.098 62.521 62.100 0.539 0.000 1.015 26 T CB 1.891 71.036 68.868 0.462 0.000 1.103 26 T HN 1.624 nan 8.240 nan 0.000 0.496 27 G N 0.513 109.672 108.800 0.599 0.000 2.721 27 G HA2 0.805 4.764 3.960 -0.001 0.000 0.296 27 G HA3 0.805 4.764 3.960 -0.001 0.000 0.296 27 G C -1.957 173.258 174.900 0.526 0.000 1.383 27 G CA -0.927 44.487 45.100 0.524 0.000 0.788 27 G HN 0.759 nan 8.290 nan 0.000 0.500 28 F N -1.867 118.254 119.950 0.285 0.000 2.668 28 F HA 0.717 5.244 4.527 -0.001 0.000 0.309 28 F C -0.843 175.148 175.800 0.318 0.000 1.117 28 F CA -1.496 56.691 58.000 0.311 0.000 0.951 28 F CB 1.391 40.537 39.000 0.244 0.000 1.323 28 F HN 0.394 nan 8.300 nan 0.000 0.451 29 V N 2.926 123.155 119.914 0.524 0.000 2.488 29 V HA 0.173 4.292 4.120 -0.001 0.000 0.277 29 V C 0.246 176.558 176.094 0.364 0.000 1.046 29 V CA 0.099 62.599 62.300 0.334 0.000 0.986 29 V CB 1.127 33.079 31.823 0.216 0.000 0.989 29 V HN 0.858 nan 8.190 nan 0.000 0.475 30 I N 2.944 123.610 120.570 0.159 0.000 4.323 30 I HA 0.600 4.769 4.170 -0.001 0.000 0.328 30 I C 0.805 176.913 176.117 -0.015 0.000 1.310 30 I CA 0.846 62.181 61.300 0.058 0.000 1.186 30 I CB 0.417 38.372 38.000 -0.075 0.000 1.130 30 I HN 0.762 nan 8.210 nan 0.000 0.411 31 G N 0.020 108.836 108.800 0.026 0.000 2.428 31 G HA2 0.164 4.123 3.960 -0.001 0.000 0.304 31 G HA3 0.164 4.123 3.960 -0.001 0.000 0.304 31 G C -1.331 173.600 174.900 0.050 0.000 1.303 31 G CA -0.910 44.191 45.100 0.003 0.000 0.825 31 G HN 0.019 nan 8.290 nan 0.000 0.484 32 K N 0.622 121.034 120.400 0.020 0.000 2.466 32 K HA 0.031 4.350 4.320 -0.001 0.000 0.278 32 K C 0.652 177.288 176.600 0.060 0.000 1.048 32 K CA 1.071 57.388 56.287 0.050 0.000 1.088 32 K CB -0.618 31.878 32.500 -0.007 0.000 0.884 32 K HN 0.608 nan 8.250 nan 0.000 0.478 33 N N 1.666 120.457 118.700 0.152 0.000 2.708 33 N HA -0.239 4.500 4.740 -0.001 0.000 0.249 33 N C -1.190 174.233 175.510 -0.146 0.000 1.097 33 N CA 1.084 54.087 53.050 -0.078 0.000 0.710 33 N CB -1.027 37.408 38.487 -0.087 0.000 1.032 33 N HN 0.769 nan 8.380 nan 0.000 0.551 34 T N -1.646 112.907 114.554 -0.003 0.000 2.991 34 T HA 0.670 5.020 4.350 -0.001 0.000 0.303 34 T C -0.215 174.497 174.700 0.021 0.000 1.015 34 T CA -1.035 61.048 62.100 -0.027 0.000 1.007 34 T CB 1.870 70.726 68.868 -0.020 0.000 1.034 34 T HN 0.323 nan 8.240 nan 0.000 0.446 35 I N 0.298 120.851 120.570 -0.027 0.000 2.846 35 I HA 0.821 4.991 4.170 -0.001 0.000 0.307 35 I C -1.261 174.779 176.117 -0.129 0.000 1.053 35 I CA -1.925 59.350 61.300 -0.040 0.000 1.050 35 I CB 1.955 39.969 38.000 0.024 0.000 1.239 35 I HN 0.637 nan 8.210 nan 0.000 0.439 36 I N 2.628 122.982 120.570 -0.360 0.000 2.493 36 I HA 0.586 4.756 4.170 -0.001 0.000 0.298 36 I C 0.092 176.037 176.117 -0.287 0.000 0.998 36 I CA -0.212 60.850 61.300 -0.396 0.000 1.137 36 I CB 2.138 39.714 38.000 -0.706 0.000 1.310 36 I HN 0.817 nan 8.210 nan 0.000 0.445 37 T N 3.783 118.328 114.554 -0.014 0.000 2.598 37 T HA 0.379 4.728 4.350 -0.001 0.000 0.289 37 T C -1.448 173.340 174.700 0.146 0.000 1.056 37 T CA -0.750 61.414 62.100 0.108 0.000 1.088 37 T CB 1.311 70.242 68.868 0.105 0.000 1.519 37 T HN 0.810 nan 8.240 nan 0.000 0.488 38 N N 0.193 118.979 118.700 0.144 0.000 2.563 38 N HA 0.410 5.150 4.740 -0.001 0.000 0.288 38 N C 0.360 175.947 175.510 0.128 0.000 1.246 38 N CA -0.820 52.337 53.050 0.178 0.000 0.946 38 N CB 1.622 40.258 38.487 0.249 0.000 1.213 38 N HN 0.458 nan 8.380 nan 0.000 0.578 39 K N -0.581 119.895 120.400 0.127 0.000 2.288 39 K HA -0.042 4.277 4.320 -0.001 0.000 0.201 39 K C 1.609 178.164 176.600 -0.076 0.000 1.048 39 K CA 0.905 57.197 56.287 0.009 0.000 0.956 39 K CB -0.170 32.298 32.500 -0.053 0.000 0.746 39 K HN 0.477 nan 8.250 nan 0.000 0.461 40 H N -0.360 118.719 119.070 0.014 0.000 2.389 40 H HA -0.069 4.486 4.556 -0.001 0.000 0.299 40 H C 2.151 177.477 175.328 -0.004 0.000 1.081 40 H CA 1.279 57.329 56.048 0.002 0.000 1.345 40 H CB 0.108 29.877 29.762 0.011 0.000 1.393 40 H HN -0.033 nan 8.280 nan 0.000 0.520 41 V N 1.235 121.209 119.914 0.099 0.000 2.358 41 V HA -0.209 3.911 4.120 -0.001 0.000 0.246 41 V C 2.726 178.843 176.094 0.038 0.000 1.047 41 V CA 1.866 64.165 62.300 -0.001 0.000 1.035 41 V CB -0.522 31.134 31.823 -0.278 0.000 0.658 41 V HN 0.512 nan 8.190 nan 0.000 0.452 42 S N -0.279 115.430 115.700 0.015 0.000 2.453 42 S HA -0.154 4.315 4.470 -0.001 0.000 0.231 42 S C 2.002 176.624 174.600 0.036 0.000 1.005 42 S CA 1.192 59.422 58.200 0.049 0.000 0.949 42 S CB -0.235 62.993 63.200 0.047 0.000 0.774 42 S HN 0.437 nan 8.310 nan 0.000 0.510 43 K N 1.161 121.555 120.400 -0.009 0.000 2.155 43 K HA 0.052 4.372 4.320 -0.001 0.000 0.203 43 K C 1.616 178.182 176.600 -0.058 0.000 1.052 43 K CA 1.337 57.600 56.287 -0.039 0.000 0.948 43 K CB -0.858 31.595 32.500 -0.078 0.000 0.728 43 K HN 0.611 nan 8.250 nan 0.000 0.448 44 D N -1.344 119.001 120.400 -0.092 0.000 2.194 44 D HA 0.057 4.697 4.640 -0.001 0.000 0.204 44 D C 0.048 176.073 176.300 -0.457 0.000 0.964 44 D CA 0.921 54.742 54.000 -0.298 0.000 0.846 44 D CB 0.057 40.595 40.800 -0.436 0.000 0.962 44 D HN 0.362 nan 8.370 nan 0.000 0.490 45 Y N -0.508 119.801 120.300 0.014 0.000 2.487 45 Y HA 0.427 4.976 4.550 -0.001 0.000 0.337 45 Y C 0.571 176.510 175.900 0.065 0.000 1.076 45 Y CA -0.782 57.359 58.100 0.069 0.000 1.115 45 Y CB 1.769 40.315 38.460 0.143 0.000 1.235 45 Y HN -0.538 nan 8.280 nan 0.000 0.468 46 K N 0.151 120.686 120.400 0.224 0.000 2.395 46 K HA 0.563 4.883 4.320 -0.001 0.000 0.245 46 K C -1.016 175.667 176.600 0.139 0.000 1.017 46 K CA -1.127 55.243 56.287 0.139 0.000 0.852 46 K CB 2.310 34.861 32.500 0.086 0.000 1.311 46 K HN 0.480 nan 8.250 nan 0.000 0.452 47 V N 1.775 121.748 119.914 0.098 0.000 2.644 47 V HA 0.244 4.363 4.120 -0.001 0.000 0.305 47 V C 1.695 177.834 176.094 0.074 0.000 1.053 47 V CA 2.197 64.544 62.300 0.079 0.000 1.186 47 V CB -0.007 31.852 31.823 0.058 0.000 0.895 47 V HN 1.219 nan 8.190 nan 0.000 0.490 48 G N 3.717 112.558 108.800 0.068 0.000 2.258 48 G HA2 -0.191 3.769 3.960 -0.001 0.000 0.233 48 G HA3 -0.191 3.769 3.960 -0.001 0.000 0.233 48 G C 0.054 174.998 174.900 0.074 0.000 1.006 48 G CA 0.074 45.209 45.100 0.059 0.000 0.620 48 G HN 0.658 nan 8.290 nan 0.000 0.511 49 D N 0.765 121.233 120.400 0.114 0.000 2.361 49 D HA 0.550 5.189 4.640 -0.001 0.000 0.239 49 D C 1.042 177.397 176.300 0.093 0.000 1.200 49 D CA 0.260 54.351 54.000 0.153 0.000 0.915 49 D CB 0.441 41.419 40.800 0.297 0.000 1.170 49 D HN 0.459 nan 8.370 nan 0.000 0.444 50 R N 0.063 120.600 120.500 0.062 0.000 2.778 50 R HA 0.659 4.999 4.340 -0.001 0.000 0.277 50 R C -0.288 175.923 176.300 -0.149 0.000 0.977 50 R CA -0.841 55.243 56.100 -0.028 0.000 0.950 50 R CB 1.683 31.967 30.300 -0.028 0.000 1.165 50 R HN 0.439 nan 8.270 nan 0.000 0.474 51 I N -2.350 118.101 120.570 -0.199 0.000 2.846 51 I HA 0.623 4.792 4.170 -0.001 0.000 0.307 51 I C -0.677 175.355 176.117 -0.141 0.000 1.053 51 I CA -0.690 60.405 61.300 -0.342 0.000 1.050 51 I CB 2.602 40.287 38.000 -0.525 0.000 1.239 51 I HN 0.293 nan 8.210 nan 0.000 0.439 52 T N 3.363 117.809 114.554 -0.181 0.000 2.807 52 T HA 0.650 4.999 4.350 -0.001 0.000 0.279 52 T C -0.083 174.570 174.700 -0.079 0.000 0.993 52 T CA -0.473 61.557 62.100 -0.118 0.000 0.970 52 T CB 1.515 70.253 68.868 -0.216 0.000 0.950 52 T HN 0.821 nan 8.240 nan 0.000 0.441 53 A N 4.246 127.057 122.820 -0.015 0.000 2.404 53 A HA 0.392 4.711 4.320 -0.001 0.000 0.273 53 A C 1.022 178.363 177.584 -0.404 0.000 1.144 53 A CA -0.339 51.617 52.037 -0.135 0.000 0.806 53 A CB -0.688 18.218 19.000 -0.157 0.000 1.080 53 A HN 1.200 nan 8.150 nan 0.000 0.509 54 H N 0.407 119.561 119.070 0.141 0.000 2.445 54 H HA -0.123 4.433 4.556 -0.001 0.000 0.322 54 H C -2.327 173.122 175.328 0.201 0.000 1.053 54 H CA 0.170 56.353 56.048 0.225 0.000 1.109 54 H CB -1.914 27.950 29.762 0.170 0.000 1.546 54 H HN 0.476 nan 8.280 nan 0.000 0.397 55 P HA 0.004 nan 4.420 nan 0.000 0.268 55 P C 0.350 177.831 177.300 0.302 0.000 1.205 55 P CA 0.146 63.330 63.100 0.140 0.000 0.771 55 P CB 0.745 32.442 31.700 -0.005 0.000 0.858 56 N N 1.746 120.560 118.700 0.190 0.000 2.990 56 N HA 0.258 4.997 4.740 -0.001 0.000 0.288 56 N C 0.881 176.455 175.510 0.106 0.000 1.624 56 N CA 0.241 53.371 53.050 0.133 0.000 0.961 56 N CB -0.482 38.044 38.487 0.065 0.000 1.259 56 N HN 0.697 nan 8.380 nan 0.000 0.489 57 G N 2.012 110.915 108.800 0.172 0.000 2.611 57 G HA2 -0.345 3.615 3.960 -0.001 0.000 0.301 57 G HA3 -0.345 3.615 3.960 -0.001 0.000 0.301 57 G C 0.300 175.261 174.900 0.102 0.000 1.233 57 G CA 0.538 45.736 45.100 0.163 0.000 0.993 57 G HN 0.483 nan 8.290 nan 0.000 0.553 58 D N 0.830 121.274 120.400 0.073 0.000 2.340 58 D HA 0.097 4.736 4.640 -0.001 0.000 0.220 58 D C 2.148 178.462 176.300 0.023 0.000 1.039 58 D CA 0.470 54.493 54.000 0.039 0.000 0.866 58 D CB 0.130 40.953 40.800 0.038 0.000 0.913 58 D HN 0.512 nan 8.370 nan 0.000 0.523 59 K N 0.324 120.741 120.400 0.028 0.000 2.362 59 K HA 0.126 4.446 4.320 -0.001 0.000 0.200 59 K C 1.108 177.718 176.600 0.018 0.000 1.046 59 K CA 0.490 56.788 56.287 0.018 0.000 0.952 59 K CB 0.366 32.875 32.500 0.016 0.000 0.753 59 K HN 0.171 nan 8.250 nan 0.000 0.466 60 G N 1.042 109.853 108.800 0.019 0.000 2.343 60 G HA2 -0.097 3.863 3.960 -0.001 0.000 0.465 60 G HA3 -0.097 3.863 3.960 -0.001 0.000 0.465 60 G C -1.805 173.105 174.900 0.017 0.000 1.282 60 G CA -0.596 44.506 45.100 0.005 0.000 0.996 60 G HN 0.347 nan 8.290 nan 0.000 0.521 61 N N -2.555 116.135 118.700 -0.017 0.000 3.020 61 N HA 0.599 5.338 4.740 -0.001 0.000 0.248 61 N C 0.662 176.076 175.510 -0.159 0.000 1.480 61 N CA 0.122 53.119 53.050 -0.087 0.000 0.874 61 N CB 0.931 39.334 38.487 -0.140 0.000 1.433 61 N HN 1.358 nan 8.380 nan 0.000 0.530 62 G N -1.699 106.799 108.800 -0.505 0.000 3.262 62 G HA2 0.521 4.481 3.960 -0.001 0.000 0.228 62 G HA3 0.521 4.481 3.960 -0.001 0.000 0.228 62 G C 0.582 175.455 174.900 -0.045 0.000 1.197 62 G CA 0.180 45.100 45.100 -0.300 0.000 0.819 62 G HN 1.162 nan 8.290 nan 0.000 0.531 63 G N -0.521 108.210 108.800 -0.115 0.000 2.497 63 G HA2 -0.052 3.907 3.960 -0.001 0.000 0.686 63 G HA3 -0.052 3.907 3.960 -0.001 0.000 0.686 63 G C -0.838 173.886 174.900 -0.292 0.000 1.288 63 G CA -0.867 44.089 45.100 -0.240 0.000 0.899 63 G HN 0.439 nan 8.290 nan 0.000 0.608 64 I N 0.636 120.887 120.570 -0.531 0.000 2.378 64 I HA 0.578 4.748 4.170 -0.001 0.000 0.291 64 I C -0.636 175.133 176.117 -0.581 0.000 0.992 64 I CA -0.778 60.299 61.300 -0.371 0.000 1.154 64 I CB 1.620 39.480 38.000 -0.235 0.000 1.315 64 I HN 0.475 nan 8.210 nan 0.000 0.448 65 Y N 3.824 124.097 120.300 -0.045 0.000 2.499 65 Y HA 0.589 5.139 4.550 -0.000 0.000 0.347 65 Y C 0.418 176.270 175.900 -0.081 0.000 0.987 65 Y CA -0.957 57.120 58.100 -0.039 0.000 1.044 65 Y CB 1.362 39.804 38.460 -0.031 0.000 1.245 65 Y HN 0.503 nan 8.280 nan 0.000 0.461 66 K N 2.497 122.942 120.400 0.075 0.000 2.205 66 K HA 0.595 4.914 4.320 -0.001 0.000 0.279 66 K C -0.531 176.068 176.600 -0.001 0.000 1.027 66 K CA -0.606 55.697 56.287 0.028 0.000 0.932 66 K CB 0.080 32.597 32.500 0.028 0.000 1.032 66 K HN 0.744 nan 8.250 nan 0.000 0.466 67 I N 2.681 123.255 120.570 0.006 0.000 2.452 67 I HA 0.017 4.187 4.170 -0.001 0.000 0.287 67 I C 1.696 177.823 176.117 0.016 0.000 1.079 67 I CA -0.115 61.189 61.300 0.005 0.000 1.387 67 I CB 1.422 39.462 38.000 0.068 0.000 1.404 67 I HN 0.784 nan 8.210 nan 0.000 0.522 68 K N 4.615 125.011 120.400 -0.005 0.000 2.128 68 K HA 0.091 4.410 4.320 -0.001 0.000 0.202 68 K C 0.633 177.249 176.600 0.028 0.000 1.050 68 K CA 1.122 57.416 56.287 0.010 0.000 0.966 68 K CB 0.247 32.745 32.500 -0.004 0.000 0.759 68 K HN 0.883 nan 8.250 nan 0.000 0.454 69 S N -1.261 114.455 115.700 0.028 0.000 2.570 69 S HA 0.639 5.108 4.470 -0.001 0.000 0.270 69 S C -0.875 173.755 174.600 0.050 0.000 1.149 69 S CA -1.032 57.195 58.200 0.045 0.000 0.837 69 S CB 1.318 64.549 63.200 0.051 0.000 1.124 69 S HN 0.207 nan 8.310 nan 0.000 0.465 70 I N 1.465 122.072 120.570 0.061 0.000 2.499 70 I HA 0.498 4.667 4.170 -0.001 0.000 0.288 70 I C -0.803 175.352 176.117 0.064 0.000 1.048 70 I CA -0.572 60.767 61.300 0.066 0.000 1.062 70 I CB 2.445 40.493 38.000 0.080 0.000 1.238 70 I HN 0.670 nan 8.210 nan 0.000 0.426 71 S N 4.019 119.748 115.700 0.049 0.000 2.718 71 S HA 0.319 4.788 4.470 -0.001 0.000 0.294 71 S C -0.879 173.832 174.600 0.184 0.000 1.157 71 S CA -0.767 57.475 58.200 0.069 0.000 1.121 71 S CB 0.713 63.810 63.200 -0.171 0.000 1.015 71 S HN 0.443 nan 8.310 nan 0.000 0.479 72 D N 1.831 122.319 120.400 0.147 0.000 2.345 72 D HA 0.101 4.740 4.640 -0.001 0.000 0.247 72 D C -0.105 176.196 176.300 0.001 0.000 1.108 72 D CA -0.083 53.977 54.000 0.100 0.000 0.894 72 D CB 0.383 41.200 40.800 0.029 0.000 1.203 72 D HN 0.536 nan 8.370 nan 0.000 0.430 73 Y N 3.618 123.699 120.300 -0.364 0.000 2.632 73 Y HA 0.048 4.597 4.550 -0.001 0.000 0.329 73 Y C -1.113 174.505 175.900 -0.470 0.000 1.174 73 Y CA -1.253 56.292 58.100 -0.925 0.000 1.469 73 Y CB 1.000 39.066 38.460 -0.655 0.000 1.242 73 Y HN 0.339 nan 8.280 nan 0.000 0.540 74 P HA -0.002 nan 4.420 nan 0.000 0.229 74 P C 0.608 177.548 177.300 -0.599 0.000 1.160 74 P CA 0.818 63.580 63.100 -0.563 0.000 0.777 74 P CB 0.113 31.571 31.700 -0.404 0.000 0.814 75 G N -0.017 108.136 108.800 -1.078 0.000 2.611 75 G HA2 0.252 4.212 3.960 -0.001 0.000 0.273 75 G HA3 0.252 4.212 3.960 -0.001 0.000 0.273 75 G C 1.061 175.897 174.900 -0.106 0.000 1.305 75 G CA 0.393 45.204 45.100 -0.482 0.000 1.010 75 G HN 0.141 nan 8.290 nan 0.000 0.509 76 D N -0.894 119.524 120.400 0.031 0.000 2.269 76 D HA 0.115 4.755 4.640 -0.001 0.000 0.208 76 D C 1.075 177.434 176.300 0.098 0.000 0.963 76 D CA 0.998 55.024 54.000 0.043 0.000 0.864 76 D CB -0.204 40.616 40.800 0.033 0.000 0.936 76 D HN 0.480 nan 8.370 nan 0.000 0.505 77 E N 0.460 120.785 120.200 0.209 0.000 2.437 77 E HA 0.260 4.609 4.350 -0.001 0.000 0.263 77 E C -0.298 176.395 176.600 0.156 0.000 1.030 77 E CA -0.010 56.498 56.400 0.180 0.000 0.934 77 E CB 1.059 30.845 29.700 0.143 0.000 0.943 77 E HN 0.253 nan 8.360 nan 0.000 0.444 78 D N 2.666 123.151 120.400 0.141 0.000 2.688 78 D HA 0.110 4.749 4.640 -0.001 0.000 0.228 78 D C -0.964 175.461 176.300 0.208 0.000 1.116 78 D CA 0.016 54.110 54.000 0.156 0.000 1.023 78 D CB -0.357 40.525 40.800 0.137 0.000 1.100 78 D HN 0.202 nan 8.370 nan 0.000 0.487 79 I N 0.610 121.283 120.570 0.171 0.000 2.656 79 I HA 0.420 4.589 4.170 -0.001 0.000 0.292 79 I C -1.714 174.501 176.117 0.163 0.000 1.144 79 I CA -0.509 60.903 61.300 0.186 0.000 1.038 79 I CB 1.926 40.047 38.000 0.202 0.000 1.244 79 I HN 0.036 nan 8.210 nan 0.000 0.420 80 S N 5.548 121.347 115.700 0.165 0.000 2.549 80 S HA 0.796 5.266 4.470 -0.001 0.000 0.280 80 S C -1.416 173.267 174.600 0.138 0.000 1.109 80 S CA -0.383 57.913 58.200 0.159 0.000 0.905 80 S CB 1.884 65.148 63.200 0.106 0.000 1.081 80 S HN 0.403 nan 8.310 nan 0.000 0.477 81 V N 5.128 125.118 119.914 0.126 0.000 2.513 81 V HA 0.604 4.723 4.120 -0.001 0.000 0.299 81 V C -0.328 175.767 176.094 0.002 0.000 1.035 81 V CA -0.498 61.807 62.300 0.010 0.000 0.889 81 V CB 1.566 33.315 31.823 -0.124 0.000 0.988 81 V HN 0.898 nan 8.190 nan 0.000 0.440 82 M N 4.065 123.669 119.600 0.007 0.000 2.395 82 M HA 0.503 4.982 4.480 -0.001 0.000 0.307 82 M C -0.753 175.528 176.300 -0.032 0.000 1.091 82 M CA -0.522 54.788 55.300 0.017 0.000 0.919 82 M CB 2.060 34.705 32.600 0.075 0.000 1.662 82 M HN 0.541 nan 8.290 nan 0.000 0.440 83 N N 2.563 121.243 118.700 -0.033 0.000 2.487 83 N HA 0.547 5.286 4.740 -0.001 0.000 0.292 83 N C -1.195 174.235 175.510 -0.134 0.000 1.108 83 N CA -0.320 52.682 53.050 -0.080 0.000 0.956 83 N CB 1.852 40.317 38.487 -0.037 0.000 1.176 83 N HN 0.447 nan 8.380 nan 0.000 0.484 84 I N 1.090 121.503 120.570 -0.260 0.000 2.433 84 I HA 0.158 4.327 4.170 -0.001 0.000 0.292 84 I C 0.532 176.494 176.117 -0.260 0.000 1.001 84 I CA -0.796 60.281 61.300 -0.372 0.000 1.119 84 I CB 1.404 38.856 38.000 -0.913 0.000 1.289 84 I HN 0.359 nan 8.210 nan 0.000 0.438 85 E N 4.360 124.490 120.200 -0.117 0.000 2.493 85 E HA -0.088 4.261 4.350 -0.001 0.000 0.255 85 E C 0.977 177.593 176.600 0.026 0.000 0.999 85 E CA 0.553 56.943 56.400 -0.017 0.000 0.934 85 E CB 0.459 30.178 29.700 0.033 0.000 0.940 85 E HN 0.603 nan 8.360 nan 0.000 0.473 86 E N 3.311 123.541 120.200 0.051 0.000 2.153 86 E HA -0.229 4.121 4.350 -0.001 0.000 0.194 86 E C 0.087 176.838 176.600 0.251 0.000 0.988 86 E CA 0.641 57.120 56.400 0.131 0.000 0.811 86 E CB 0.213 29.982 29.700 0.115 0.000 0.746 86 E HN 0.426 nan 8.360 nan 0.000 0.466 87 Q N 0.668 120.585 119.800 0.195 0.000 2.314 87 Q HA 0.325 4.665 4.340 -0.001 0.000 0.257 87 Q C -1.135 175.024 176.000 0.266 0.000 0.975 87 Q CA -0.092 55.843 55.803 0.219 0.000 0.933 87 Q CB 1.245 30.034 28.738 0.085 0.000 1.195 87 Q HN 0.271 nan 8.270 nan 0.000 0.426 88 A N 3.650 126.667 122.820 0.329 0.000 2.520 88 A HA 0.100 4.419 4.320 -0.001 0.000 0.235 88 A C 0.884 178.496 177.584 0.045 0.000 1.065 88 A CA -0.147 51.853 52.037 -0.063 0.000 0.764 88 A CB 0.366 19.131 19.000 -0.390 0.000 1.002 88 A HN 0.794 nan 8.150 nan 0.000 0.502 89 V N 1.528 121.372 119.914 -0.118 0.000 2.307 89 V HA -0.079 4.041 4.120 -0.001 0.000 0.245 89 V C 0.933 177.017 176.094 -0.016 0.000 1.045 89 V CA 1.907 64.183 62.300 -0.039 0.000 1.024 89 V CB -0.796 30.983 31.823 -0.073 0.000 0.651 89 V HN 0.846 nan 8.190 nan 0.000 0.449 90 E N -0.149 119.943 120.200 -0.180 0.000 2.234 90 E HA 0.379 4.728 4.350 -0.001 0.000 0.266 90 E C -0.425 175.915 176.600 -0.433 0.000 0.877 90 E CA -0.746 55.526 56.400 -0.213 0.000 0.758 90 E CB 2.205 31.795 29.700 -0.183 0.000 1.170 90 E HN 0.196 nan 8.360 nan 0.000 0.415 91 R N 1.758 121.865 120.500 -0.655 0.000 2.679 91 R HA 0.218 4.558 4.340 -0.001 0.000 0.268 91 R C 0.035 176.075 176.300 -0.433 0.000 1.044 91 R CA 0.226 55.804 56.100 -0.869 0.000 1.105 91 R CB 0.528 30.009 30.300 -1.364 0.000 0.989 91 R HN 0.657 nan 8.270 nan 0.000 0.447 92 G N 2.586 111.214 108.800 -0.286 0.000 2.557 92 G HA2 0.322 4.282 3.960 -0.001 0.000 0.302 92 G HA3 0.322 4.282 3.960 -0.001 0.000 0.302 92 G C -1.999 172.835 174.900 -0.111 0.000 1.311 92 G CA -1.239 43.779 45.100 -0.135 0.000 1.030 92 G HN 0.476 nan 8.290 nan 0.000 0.509 93 P HA -0.025 nan 4.420 nan 0.000 0.219 93 P C 1.287 178.575 177.300 -0.020 0.000 1.146 93 P CA 1.077 64.162 63.100 -0.026 0.000 0.808 93 P CB 0.289 31.996 31.700 0.012 0.000 0.779 94 K N -0.853 119.543 120.400 -0.006 0.000 2.387 94 K HA 0.360 4.680 4.320 -0.001 0.000 0.198 94 K C 1.150 177.756 176.600 0.009 0.000 1.022 94 K CA 0.463 56.754 56.287 0.005 0.000 1.128 94 K CB 0.311 32.821 32.500 0.015 0.000 0.853 94 K HN 0.196 nan 8.250 nan 0.000 0.523 95 G N 0.640 109.420 108.800 -0.033 0.000 2.396 95 G HA2 -0.224 3.736 3.960 -0.001 0.000 0.254 95 G HA3 -0.224 3.736 3.960 -0.001 0.000 0.254 95 G C -0.013 174.839 174.900 -0.080 0.000 1.248 95 G CA -0.758 44.325 45.100 -0.029 0.000 1.033 95 G HN 0.051 nan 8.290 nan 0.000 0.502 96 F N 1.213 121.193 119.950 0.051 0.000 2.710 96 F HA 0.239 4.766 4.527 -0.001 0.000 0.298 96 F C 1.588 177.492 175.800 0.173 0.000 1.137 96 F CA 0.637 58.678 58.000 0.068 0.000 1.444 96 F CB 0.180 39.196 39.000 0.028 0.000 1.111 96 F HN 0.356 nan 8.300 nan 0.000 0.580 97 N N 0.328 119.203 118.700 0.291 0.000 2.411 97 N HA 0.017 4.756 4.740 -0.001 0.000 0.259 97 N C 1.066 176.736 175.510 0.268 0.000 1.103 97 N CA -0.177 53.031 53.050 0.263 0.000 0.954 97 N CB 0.293 38.872 38.487 0.154 0.000 1.085 97 N HN 0.109 nan 8.380 nan 0.000 0.485 98 F N 4.241 124.274 119.950 0.137 0.000 2.063 98 F HA -0.349 4.177 4.527 -0.001 0.000 0.298 98 F C 1.412 177.118 175.800 -0.157 0.000 1.105 98 F CA 1.978 59.814 58.000 -0.274 0.000 1.215 98 F CB -0.094 38.639 39.000 -0.445 0.000 0.972 98 F HN 0.643 nan 8.300 nan 0.000 0.483 99 N N -0.167 118.516 118.700 -0.029 0.000 2.309 99 N HA -0.142 4.597 4.740 -0.001 0.000 0.182 99 N C 1.351 176.783 175.510 -0.129 0.000 1.018 99 N CA 1.310 54.291 53.050 -0.115 0.000 0.876 99 N CB -0.222 38.294 38.487 0.048 0.000 0.972 99 N HN 0.483 nan 8.380 nan 0.000 0.434 100 E N 0.011 120.177 120.200 -0.057 0.000 2.435 100 E HA 0.065 4.414 4.350 -0.001 0.000 0.195 100 E C 0.611 177.182 176.600 -0.049 0.000 1.029 100 E CA 0.305 56.683 56.400 -0.037 0.000 0.865 100 E CB 0.139 29.846 29.700 0.012 0.000 0.833 100 E HN 0.390 nan 8.360 nan 0.000 0.510 101 N N 0.672 119.322 118.700 -0.083 0.000 2.236 101 N HA 0.024 4.763 4.740 -0.001 0.000 0.196 101 N C 0.111 175.618 175.510 -0.005 0.000 1.114 101 N CA 0.279 53.324 53.050 -0.009 0.000 0.859 101 N CB 1.383 39.897 38.487 0.045 0.000 0.982 101 N HN 0.010 nan 8.380 nan 0.000 0.493 102 V N -2.243 117.549 119.914 -0.204 0.000 3.160 102 V HA 0.553 4.673 4.120 -0.001 0.000 0.310 102 V C -1.259 174.723 176.094 -0.186 0.000 1.181 102 V CA -0.931 61.246 62.300 -0.204 0.000 1.047 102 V CB 2.581 34.124 31.823 -0.467 0.000 1.068 102 V HN -0.187 nan 8.190 nan 0.000 0.441 103 Q N 1.002 120.719 119.800 -0.137 0.000 2.337 103 Q HA 0.771 5.110 4.340 -0.001 0.000 0.270 103 Q C -0.455 175.446 176.000 -0.165 0.000 1.043 103 Q CA -0.594 55.107 55.803 -0.171 0.000 0.794 103 Q CB 2.351 30.976 28.738 -0.188 0.000 1.281 103 Q HN 1.267 nan 8.270 nan 0.000 0.446 104 A N 2.276 124.991 122.820 -0.175 0.000 2.371 104 A HA 0.523 4.843 4.320 -0.001 0.000 0.257 104 A C -0.785 176.734 177.584 -0.109 0.000 1.089 104 A CA -0.186 51.804 52.037 -0.079 0.000 0.794 104 A CB 0.184 19.156 19.000 -0.047 0.000 1.029 104 A HN 0.595 nan 8.150 nan 0.000 0.488 105 F N 1.426 121.482 119.950 0.176 0.000 2.410 105 F HA 0.223 4.750 4.527 -0.001 0.000 0.334 105 F C 0.913 176.698 175.800 -0.025 0.000 1.134 105 F CA 0.250 58.360 58.000 0.184 0.000 1.227 105 F CB 0.808 39.923 39.000 0.193 0.000 1.194 105 F HN 0.496 nan 8.300 nan 0.000 0.571 106 N N 1.515 120.328 118.700 0.188 0.000 2.487 106 N HA 0.294 5.033 4.740 -0.001 0.000 0.292 106 N C -0.776 174.782 175.510 0.080 0.000 1.108 106 N CA -0.551 52.520 53.050 0.035 0.000 0.956 106 N CB 0.763 39.282 38.487 0.052 0.000 1.176 106 N HN 0.341 nan 8.380 nan 0.000 0.484 107 F N 0.857 120.897 119.950 0.150 0.000 2.563 107 F HA 0.182 4.708 4.527 -0.001 0.000 0.363 107 F C 1.481 177.345 175.800 0.107 0.000 1.123 107 F CA -0.647 57.434 58.000 0.135 0.000 1.307 107 F CB 0.486 39.530 39.000 0.073 0.000 1.115 107 F HN 0.358 nan 8.300 nan 0.000 0.592 108 A N 2.707 125.720 122.820 0.321 0.000 2.386 108 A HA 0.474 4.794 4.320 -0.001 0.000 0.248 108 A C 1.145 178.822 177.584 0.155 0.000 1.082 108 A CA -0.011 52.139 52.037 0.190 0.000 0.789 108 A CB 0.470 19.557 19.000 0.145 0.000 1.025 108 A HN 0.943 nan 8.150 nan 0.000 0.490 109 K N 0.424 120.891 120.400 0.112 0.000 2.155 109 K HA 0.130 4.449 4.320 -0.001 0.000 0.203 109 K C 0.375 177.021 176.600 0.077 0.000 1.052 109 K CA 2.128 58.463 56.287 0.081 0.000 0.948 109 K CB -0.656 31.885 32.500 0.068 0.000 0.728 109 K HN 1.127 nan 8.250 nan 0.000 0.448 110 D N -4.250 116.213 120.400 0.105 0.000 2.809 110 D HA 0.599 5.238 4.640 -0.001 0.000 0.336 110 D C -1.178 175.234 176.300 0.186 0.000 1.367 110 D CA 0.059 54.155 54.000 0.161 0.000 0.815 110 D CB 0.447 41.324 40.800 0.127 0.000 1.381 110 D HN 0.549 nan 8.370 nan 0.000 0.471 111 A N -0.881 122.071 122.820 0.221 0.000 2.606 111 A HA 0.737 5.056 4.320 -0.001 0.000 0.293 111 A C -1.465 176.118 177.584 -0.002 0.000 1.082 111 A CA -0.851 51.248 52.037 0.105 0.000 0.685 111 A CB 1.815 20.898 19.000 0.139 0.000 1.284 111 A HN 0.471 nan 8.150 nan 0.000 0.408 112 K N 0.240 120.617 120.400 -0.039 0.000 2.482 112 K HA 0.586 4.906 4.320 -0.001 0.000 0.257 112 K C -0.135 176.415 176.600 -0.084 0.000 0.969 112 K CA -0.576 55.671 56.287 -0.067 0.000 0.842 112 K CB 1.717 34.197 32.500 -0.034 0.000 1.359 112 K HN 1.250 nan 8.250 nan 0.000 0.441 113 V N -0.715 119.144 119.914 -0.092 0.000 2.928 113 V HA 0.029 4.149 4.120 -0.001 0.000 0.307 113 V C 0.227 176.282 176.094 -0.065 0.000 1.105 113 V CA 0.347 62.594 62.300 -0.088 0.000 1.223 113 V CB -0.156 31.619 31.823 -0.080 0.000 0.930 113 V HN 0.881 nan 8.190 nan 0.000 0.499 114 D N -0.629 119.730 120.400 -0.069 0.000 2.946 114 D HA -0.158 4.481 4.640 -0.001 0.000 0.202 114 D C 0.096 176.369 176.300 -0.045 0.000 1.068 114 D CA 1.624 55.592 54.000 -0.054 0.000 1.011 114 D CB -1.224 39.553 40.800 -0.038 0.000 1.105 114 D HN 0.958 nan 8.370 nan 0.000 0.425 115 D N 1.277 121.648 120.400 -0.049 0.000 2.472 115 D HA 0.072 4.711 4.640 -0.001 0.000 0.237 115 D C 0.849 177.121 176.300 -0.046 0.000 1.141 115 D CA 0.489 54.465 54.000 -0.041 0.000 0.875 115 D CB 0.557 41.333 40.800 -0.040 0.000 1.192 115 D HN 0.099 nan 8.370 nan 0.000 0.450 116 K N 1.822 122.199 120.400 -0.038 0.000 2.339 116 K HA 0.302 4.622 4.320 -0.001 0.000 0.286 116 K C 0.048 176.612 176.600 -0.061 0.000 1.050 116 K CA -0.338 55.924 56.287 -0.041 0.000 0.956 116 K CB 0.527 33.011 32.500 -0.028 0.000 0.990 116 K HN 0.352 nan 8.250 nan 0.000 0.475 117 I N -1.713 118.808 120.570 -0.081 0.000 3.108 117 I HA 0.531 4.701 4.170 -0.001 0.000 0.312 117 I C -0.967 175.067 176.117 -0.138 0.000 1.095 117 I CA -0.879 60.341 61.300 -0.134 0.000 1.000 117 I CB 2.117 39.993 38.000 -0.207 0.000 1.229 117 I HN 0.033 nan 8.210 nan 0.000 0.454 118 K N 1.537 121.824 120.400 -0.189 0.000 2.468 118 K HA 0.811 5.131 4.320 -0.001 0.000 0.252 118 K C -1.357 175.096 176.600 -0.245 0.000 0.932 118 K CA -0.753 55.437 56.287 -0.161 0.000 0.794 118 K CB 2.152 34.582 32.500 -0.117 0.000 1.241 118 K HN 0.567 nan 8.250 nan 0.000 0.428 119 V N 3.042 122.837 119.914 -0.198 0.000 2.417 119 V HA 0.584 4.703 4.120 -0.001 0.000 0.291 119 V C -0.325 175.709 176.094 -0.099 0.000 1.024 119 V CA -0.762 61.408 62.300 -0.216 0.000 0.861 119 V CB 1.291 32.996 31.823 -0.197 0.000 0.985 119 V HN 0.734 nan 8.190 nan 0.000 0.436 120 I N 3.946 124.450 120.570 -0.111 0.000 2.465 120 I HA 0.886 5.056 4.170 -0.001 0.000 0.291 120 I C 0.603 176.709 176.117 -0.019 0.000 1.014 120 I CA -0.041 61.241 61.300 -0.030 0.000 1.093 120 I CB 1.929 39.932 38.000 0.005 0.000 1.267 120 I HN 0.819 nan 8.210 nan 0.000 0.431 121 G N 4.104 112.869 108.800 -0.059 0.000 2.364 121 G HA2 0.322 4.282 3.960 -0.001 0.000 0.286 121 G HA3 0.322 4.282 3.960 -0.001 0.000 0.286 121 G C -2.015 172.712 174.900 -0.288 0.000 1.241 121 G CA -0.426 44.639 45.100 -0.058 0.000 0.887 121 G HN 0.315 nan 8.290 nan 0.000 0.484 122 Y N 2.162 122.595 120.300 0.222 0.000 2.747 122 Y HA 0.406 4.955 4.550 -0.001 0.000 0.362 122 Y C -2.062 173.915 175.900 0.127 0.000 1.026 122 Y CA -1.832 56.401 58.100 0.221 0.000 1.135 122 Y CB 1.574 40.165 38.460 0.219 0.000 1.175 122 Y HN 0.186 nan 8.280 nan 0.000 0.643 123 P HA 0.040 nan 4.420 nan 0.000 0.271 123 P C 0.125 177.410 177.300 -0.025 0.000 1.216 123 P CA 0.139 63.241 63.100 0.003 0.000 0.771 123 P CB 1.350 32.965 31.700 -0.141 0.000 0.864 124 L N 1.930 123.132 121.223 -0.034 0.000 3.879 124 L HA -0.200 4.139 4.340 -0.001 0.000 0.481 124 L C -0.876 175.939 176.870 -0.092 0.000 1.232 124 L CA -0.396 54.411 54.840 -0.056 0.000 0.736 124 L CB -1.431 40.589 42.059 -0.066 0.000 1.511 124 L HN 0.391 nan 8.230 nan 0.000 0.830 125 P HA -0.212 nan 4.420 nan 0.000 0.218 125 P C 1.493 178.414 177.300 -0.631 0.000 1.149 125 P CA 1.886 64.678 63.100 -0.512 0.000 0.817 125 P CB 0.244 31.420 31.700 -0.874 0.000 0.785 126 A N 0.407 123.026 122.820 -0.335 0.000 1.873 126 A HA -0.199 4.120 4.320 -0.001 0.000 0.215 126 A C 2.411 179.977 177.584 -0.030 0.000 1.186 126 A CA 1.441 53.412 52.037 -0.111 0.000 0.616 126 A CB -1.366 17.630 19.000 -0.007 0.000 0.823 126 A HN 0.155 nan 8.150 nan 0.000 0.442 127 Q N 0.058 119.840 119.800 -0.029 0.000 2.084 127 Q HA -0.081 4.259 4.340 -0.001 0.000 0.202 127 Q C -0.196 175.825 176.000 0.035 0.000 0.978 127 Q CA 0.931 56.737 55.803 0.006 0.000 0.844 127 Q CB -0.160 28.575 28.738 -0.005 0.000 0.898 127 Q HN 0.576 nan 8.270 nan 0.000 0.426 128 N N 1.426 120.149 118.700 0.040 0.000 2.801 128 N HA 0.097 4.837 4.740 -0.001 0.000 0.235 128 N C -1.057 174.526 175.510 0.121 0.000 1.069 128 N CA -0.011 53.127 53.050 0.147 0.000 0.946 128 N CB 1.341 40.008 38.487 0.299 0.000 1.212 128 N HN -0.008 nan 8.380 nan 0.000 0.509 129 S N 1.669 117.448 115.700 0.132 0.000 2.945 129 S HA -0.122 4.347 4.470 -0.001 0.000 0.317 129 S C 0.435 175.230 174.600 0.326 0.000 0.836 129 S CA -0.112 58.215 58.200 0.212 0.000 2.148 129 S CB -1.419 61.893 63.200 0.187 0.000 1.289 129 S HN 0.495 nan 8.310 nan 0.000 0.689 130 F N -0.511 119.547 119.950 0.180 0.000 2.978 130 F HA -0.272 4.255 4.527 -0.000 0.000 0.248 130 F C 0.903 176.896 175.800 0.322 0.000 0.994 130 F CA 0.624 58.763 58.000 0.231 0.000 0.849 130 F CB -1.448 37.598 39.000 0.077 0.000 0.737 130 F HN 0.389 nan 8.300 nan 0.000 0.800 131 K N 0.311 120.924 120.400 0.356 0.000 2.237 131 K HA 0.274 4.594 4.320 -0.001 0.000 0.270 131 K C 0.389 177.006 176.600 0.029 0.000 1.015 131 K CA -0.608 55.750 56.287 0.118 0.000 0.949 131 K CB 0.762 33.170 32.500 -0.155 0.000 0.976 131 K HN 0.277 nan 8.250 nan 0.000 0.472 132 Q N 2.075 121.718 119.800 -0.262 0.000 2.243 132 Q HA 0.304 4.643 4.340 -0.001 0.000 0.252 132 Q C -1.376 174.246 176.000 -0.630 0.000 0.909 132 Q CA -0.420 55.045 55.803 -0.564 0.000 0.922 132 Q CB 0.603 29.092 28.738 -0.415 0.000 1.215 132 Q HN 0.362 nan 8.270 nan 0.000 0.427 133 F N 1.230 121.034 119.950 -0.243 0.000 2.551 133 F HA 0.329 4.855 4.527 -0.001 0.000 0.316 133 F C -0.091 175.664 175.800 -0.075 0.000 1.089 133 F CA -0.798 57.134 58.000 -0.114 0.000 0.915 133 F CB 1.949 40.916 39.000 -0.056 0.000 1.186 133 F HN 0.481 nan 8.300 nan 0.000 0.456 134 E N 1.367 121.649 120.200 0.136 0.000 2.166 134 E HA 0.494 4.843 4.350 -0.001 0.000 0.275 134 E C -1.299 175.371 176.600 0.117 0.000 0.941 134 E CA -0.369 56.099 56.400 0.114 0.000 0.784 134 E CB 1.515 31.294 29.700 0.131 0.000 1.115 134 E HN 0.512 nan 8.360 nan 0.000 0.399 135 S N 3.017 118.767 115.700 0.083 0.000 2.561 135 S HA 0.392 4.862 4.470 -0.001 0.000 0.303 135 S C -0.905 173.724 174.600 0.048 0.000 1.110 135 S CA -0.463 57.792 58.200 0.092 0.000 1.034 135 S CB 1.746 65.021 63.200 0.125 0.000 1.010 135 S HN 0.479 nan 8.310 nan 0.000 0.482 136 T N 3.396 117.982 114.554 0.054 0.000 2.888 136 T HA 0.862 5.211 4.350 -0.001 0.000 0.284 136 T C 0.307 175.031 174.700 0.040 0.000 1.017 136 T CA 0.265 62.379 62.100 0.023 0.000 1.022 136 T CB 1.274 70.155 68.868 0.021 0.000 1.013 136 T HN 1.018 nan 8.240 nan 0.000 0.465 137 G N 1.342 110.151 108.800 0.016 0.000 2.450 137 G HA2 0.582 4.541 3.960 -0.001 0.000 0.273 137 G HA3 0.582 4.541 3.960 -0.001 0.000 0.273 137 G C -0.959 173.940 174.900 -0.001 0.000 1.221 137 G CA -0.084 45.036 45.100 0.034 0.000 0.900 137 G HN 0.927 nan 8.290 nan 0.000 0.483 138 T N -1.709 112.844 114.554 -0.002 0.000 2.896 138 T HA 0.696 5.045 4.350 -0.001 0.000 0.297 138 T C -0.413 174.254 174.700 -0.055 0.000 1.108 138 T CA -0.649 61.427 62.100 -0.040 0.000 1.004 138 T CB 1.756 70.594 68.868 -0.050 0.000 1.159 138 T HN 0.607 nan 8.240 nan 0.000 0.499 139 I N 2.707 123.232 120.570 -0.074 0.000 2.471 139 I HA 0.223 4.392 4.170 -0.001 0.000 0.286 139 I C 1.189 177.217 176.117 -0.149 0.000 1.079 139 I CA -0.663 60.581 61.300 -0.092 0.000 1.398 139 I CB 0.905 38.845 38.000 -0.101 0.000 1.403 139 I HN 0.616 nan 8.210 nan 0.000 0.530 140 K N 5.348 125.617 120.400 -0.218 0.000 2.244 140 K HA 0.236 4.555 4.320 -0.001 0.000 0.200 140 K C 0.636 177.143 176.600 -0.155 0.000 1.052 140 K CA 0.553 56.678 56.287 -0.269 0.000 0.980 140 K CB 0.441 32.579 32.500 -0.603 0.000 0.838 140 K HN 0.539 nan 8.250 nan 0.000 0.481 141 R N 0.151 120.567 120.500 -0.140 0.000 2.594 141 R HA 0.410 4.750 4.340 -0.001 0.000 0.265 141 R C -1.644 174.570 176.300 -0.144 0.000 1.070 141 R CA -0.383 55.653 56.100 -0.107 0.000 0.909 141 R CB 1.348 31.613 30.300 -0.058 0.000 1.243 141 R HN -0.077 nan 8.270 nan 0.000 0.455 142 I N 2.282 122.748 120.570 -0.172 0.000 2.439 142 I HA 0.253 4.422 4.170 -0.001 0.000 0.285 142 I C -0.839 175.183 176.117 -0.158 0.000 1.021 142 I CA -0.723 60.419 61.300 -0.264 0.000 1.091 142 I CB 2.011 39.717 38.000 -0.490 0.000 1.242 142 I HN 0.267 nan 8.210 nan 0.000 0.439 143 K N 5.782 126.129 120.400 -0.088 0.000 2.579 143 K HA 0.353 4.672 4.320 -0.001 0.000 0.250 143 K C -0.185 176.433 176.600 0.030 0.000 0.952 143 K CA -0.344 55.931 56.287 -0.021 0.000 0.857 143 K CB 0.885 33.385 32.500 -0.000 0.000 1.123 143 K HN 0.850 nan 8.250 nan 0.000 0.433 144 D N 2.045 122.477 120.400 0.053 0.000 4.072 144 D HA -0.260 4.379 4.640 -0.001 0.000 0.146 144 D C 0.350 176.760 176.300 0.184 0.000 0.777 144 D CA 1.954 56.018 54.000 0.107 0.000 1.099 144 D CB -0.688 40.165 40.800 0.088 0.000 0.497 144 D HN 0.699 nan 8.370 nan 0.000 0.483 145 N N 1.010 119.814 118.700 0.173 0.000 2.235 145 N HA 0.231 4.971 4.740 -0.001 0.000 0.209 145 N C -0.107 175.533 175.510 0.217 0.000 1.122 145 N CA 0.110 53.292 53.050 0.219 0.000 0.845 145 N CB 0.773 39.358 38.487 0.164 0.000 1.004 145 N HN 0.398 nan 8.380 nan 0.000 0.499 146 I N 1.544 122.209 120.570 0.159 0.000 2.336 146 I HA 0.219 4.389 4.170 -0.001 0.000 0.292 146 I C -0.552 175.578 176.117 0.021 0.000 0.991 146 I CA -0.810 60.568 61.300 0.129 0.000 1.227 146 I CB 1.589 39.661 38.000 0.121 0.000 1.366 146 I HN -0.200 nan 8.210 nan 0.000 0.466 147 L N 8.094 129.306 121.223 -0.019 0.000 2.316 147 L HA 0.482 4.821 4.340 -0.001 0.000 0.280 147 L C -0.780 176.054 176.870 -0.060 0.000 1.006 147 L CA -0.116 54.682 54.840 -0.070 0.000 0.836 147 L CB 0.742 42.782 42.059 -0.033 0.000 1.221 147 L HN 0.463 nan 8.230 nan 0.000 0.418 148 N N 5.719 124.375 118.700 -0.073 0.000 2.426 148 N HA 0.509 5.248 4.740 -0.001 0.000 0.275 148 N C -1.073 174.370 175.510 -0.112 0.000 1.019 148 N CA -0.045 52.933 53.050 -0.120 0.000 0.941 148 N CB 1.478 39.910 38.487 -0.092 0.000 1.123 148 N HN 0.535 nan 8.380 nan 0.000 0.486 149 F N -0.988 118.823 119.950 -0.231 0.000 2.603 149 F HA 0.493 5.020 4.527 -0.001 0.000 0.317 149 F C -0.536 175.111 175.800 -0.256 0.000 1.066 149 F CA -1.305 56.537 58.000 -0.264 0.000 0.941 149 F CB 1.338 40.220 39.000 -0.196 0.000 1.291 149 F HN 0.089 nan 8.300 nan 0.000 0.472 150 D N 1.964 122.298 120.400 -0.111 0.000 2.472 150 D HA 0.635 5.274 4.640 -0.001 0.000 0.234 150 D C -1.199 175.197 176.300 0.161 0.000 1.088 150 D CA -0.012 53.958 54.000 -0.051 0.000 0.882 150 D CB 0.921 41.633 40.800 -0.148 0.000 1.037 150 D HN 1.037 nan 8.370 nan 0.000 0.520 151 A N 3.365 126.340 122.820 0.259 0.000 2.540 151 A HA 0.357 4.677 4.320 -0.001 0.000 0.297 151 A C -1.648 176.095 177.584 0.265 0.000 1.056 151 A CA -0.832 51.378 52.037 0.288 0.000 0.700 151 A CB 0.583 19.775 19.000 0.321 0.000 1.280 151 A HN 0.432 nan 8.150 nan 0.000 0.398 152 Y N 3.213 123.572 120.300 0.099 0.000 2.465 152 Y HA 0.506 5.056 4.550 -0.001 0.000 0.331 152 Y C 0.279 176.217 175.900 0.063 0.000 1.102 152 Y CA 0.700 58.833 58.100 0.054 0.000 1.358 152 Y CB 0.320 38.791 38.460 0.019 0.000 1.213 152 Y HN 0.699 nan 8.280 nan 0.000 0.525 153 I N 2.245 122.541 120.570 -0.458 0.000 3.042 153 I HA 0.720 4.889 4.170 -0.001 0.000 0.310 153 I C -1.406 174.389 176.117 -0.538 0.000 1.117 153 I CA -1.044 60.058 61.300 -0.329 0.000 1.003 153 I CB 2.732 40.690 38.000 -0.071 0.000 1.228 153 I HN 0.515 nan 8.210 nan 0.000 0.443 154 E N 2.117 122.151 120.200 -0.277 0.000 2.416 154 E HA 0.475 4.825 4.350 -0.001 0.000 0.273 154 E C -2.737 173.809 176.600 -0.090 0.000 0.935 154 E CA -2.136 54.140 56.400 -0.206 0.000 0.784 154 E CB 1.980 31.593 29.700 -0.146 0.000 1.301 154 E HN 0.424 nan 8.360 nan 0.000 0.454 155 P HA -0.059 nan 4.420 nan 0.000 0.260 155 P C 0.441 177.750 177.300 0.015 0.000 1.172 155 P CA 1.458 64.548 63.100 -0.016 0.000 0.760 155 P CB 0.254 31.945 31.700 -0.014 0.000 0.773 156 G N 3.590 112.424 108.800 0.057 0.000 2.307 156 G HA2 -0.235 3.724 3.960 -0.001 0.000 0.210 156 G HA3 -0.235 3.724 3.960 -0.001 0.000 0.210 156 G C 1.234 176.227 174.900 0.155 0.000 1.005 156 G CA -0.244 44.924 45.100 0.113 0.000 0.634 156 G HN 0.479 nan 8.290 nan 0.000 0.496 157 N N 1.167 119.930 118.700 0.104 0.000 2.512 157 N HA 0.038 4.777 4.740 -0.001 0.000 0.183 157 N C 1.278 176.871 175.510 0.139 0.000 1.073 157 N CA 1.047 54.168 53.050 0.119 0.000 0.911 157 N CB 0.069 38.595 38.487 0.066 0.000 0.964 157 N HN 0.544 nan 8.380 nan 0.000 0.447 158 S N -0.248 115.526 115.700 0.124 0.000 2.673 158 S HA 0.152 4.621 4.470 -0.001 0.000 0.308 158 S C 1.359 176.066 174.600 0.179 0.000 1.246 158 S CA 0.948 59.226 58.200 0.131 0.000 1.077 158 S CB -0.178 63.079 63.200 0.096 0.000 0.814 158 S HN 0.607 nan 8.310 nan 0.000 0.503 159 G N 3.515 112.439 108.800 0.206 0.000 2.175 159 G HA2 -0.237 3.723 3.960 -0.001 0.000 0.244 159 G HA3 -0.237 3.723 3.960 -0.001 0.000 0.244 159 G C 0.258 175.383 174.900 0.375 0.000 0.982 159 G CA 0.163 45.428 45.100 0.275 0.000 0.641 159 G HN 0.996 nan 8.290 nan 0.000 0.527 160 S N 2.899 118.754 115.700 0.259 0.000 2.568 160 S HA 0.463 4.933 4.470 -0.001 0.000 0.282 160 S C -1.668 172.918 174.600 -0.022 0.000 1.338 160 S CA -0.197 58.101 58.200 0.164 0.000 1.045 160 S CB 1.334 64.569 63.200 0.059 0.000 0.873 160 S HN 0.419 nan 8.310 nan 0.000 0.516 161 P HA 0.197 nan 4.420 nan 0.000 0.275 161 P C -1.055 175.855 177.300 -0.651 0.000 1.227 161 P CA -0.368 62.109 63.100 -1.037 0.000 0.781 161 P CB 0.496 31.135 31.700 -1.769 0.000 0.906 162 V N 4.735 124.279 119.914 -0.617 0.000 2.350 162 V HA 0.266 4.386 4.120 -0.001 0.000 0.276 162 V C 0.577 176.383 176.094 -0.480 0.000 1.028 162 V CA -0.377 61.584 62.300 -0.565 0.000 0.860 162 V CB 0.540 32.006 31.823 -0.595 0.000 0.990 162 V HN 0.363 nan 8.190 nan 0.000 0.453 163 L N 5.384 126.361 121.223 -0.411 0.000 2.331 163 L HA 0.562 4.902 4.340 -0.001 0.000 0.275 163 L C 0.710 177.468 176.870 -0.186 0.000 1.022 163 L CA -0.549 54.112 54.840 -0.298 0.000 0.812 163 L CB 1.603 43.486 42.059 -0.293 0.000 1.257 163 L HN 0.789 nan 8.230 nan 0.000 0.435 164 N N -0.471 118.167 118.700 -0.103 0.000 2.366 164 N HA 0.056 4.795 4.740 -0.001 0.000 0.277 164 N C 0.875 176.358 175.510 -0.045 0.000 1.275 164 N CA -0.139 52.877 53.050 -0.058 0.000 0.964 164 N CB 0.730 39.210 38.487 -0.011 0.000 1.167 164 N HN 0.660 nan 8.380 nan 0.000 0.568 165 S N -0.655 115.029 115.700 -0.026 0.000 2.469 165 S HA -0.104 4.366 4.470 -0.001 0.000 0.238 165 S C 0.761 175.359 174.600 -0.003 0.000 0.998 165 S CA 0.528 58.717 58.200 -0.019 0.000 0.957 165 S CB -0.413 62.781 63.200 -0.011 0.000 0.764 165 S HN 0.573 nan 8.310 nan 0.000 0.514 166 N N 2.036 120.746 118.700 0.017 0.000 2.268 166 N HA 0.175 4.915 4.740 -0.001 0.000 0.204 166 N C -0.417 175.145 175.510 0.087 0.000 1.124 166 N CA 0.037 53.114 53.050 0.045 0.000 0.838 166 N CB -0.150 38.367 38.487 0.050 0.000 0.994 166 N HN 0.313 nan 8.380 nan 0.000 0.489 167 N N 0.813 119.546 118.700 0.056 0.000 2.776 167 N HA -0.173 4.566 4.740 -0.001 0.000 0.250 167 N C -0.793 174.872 175.510 0.258 0.000 1.112 167 N CA 0.822 53.931 53.050 0.098 0.000 0.733 167 N CB -1.295 37.237 38.487 0.075 0.000 1.097 167 N HN 0.549 nan 8.380 nan 0.000 0.558 168 E N -0.036 120.263 120.200 0.165 0.000 2.277 168 E HA 0.459 4.809 4.350 -0.001 0.000 0.274 168 E C 0.115 176.759 176.600 0.074 0.000 1.022 168 E CA -0.737 55.776 56.400 0.188 0.000 0.853 168 E CB 1.635 31.428 29.700 0.155 0.000 1.086 168 E HN -0.067 nan 8.360 nan 0.000 0.397 169 V N 3.848 123.814 119.914 0.086 0.000 2.498 169 V HA 0.054 4.174 4.120 -0.001 0.000 0.279 169 V C 0.616 176.800 176.094 0.150 0.000 1.048 169 V CA 0.127 62.396 62.300 -0.051 0.000 0.967 169 V CB 0.953 32.718 31.823 -0.097 0.000 0.988 169 V HN 0.667 nan 8.190 nan 0.000 0.473 170 I N 2.808 123.343 120.570 -0.058 0.000 3.708 170 I HA 0.469 4.638 4.170 -0.001 0.000 0.302 170 I C 1.108 176.970 176.117 -0.425 0.000 1.255 170 I CA 0.961 62.226 61.300 -0.059 0.000 1.362 170 I CB 0.371 38.366 38.000 -0.009 0.000 1.100 170 I HN 0.824 nan 8.210 nan 0.000 0.434 171 G N -0.696 107.675 108.800 -0.715 0.000 2.428 171 G HA2 0.484 4.443 3.960 -0.001 0.000 0.304 171 G HA3 0.484 4.443 3.960 -0.001 0.000 0.304 171 G C -2.023 172.473 174.900 -0.673 0.000 1.303 171 G CA -0.332 44.062 45.100 -1.177 0.000 0.825 171 G HN -0.211 nan 8.290 nan 0.000 0.484 172 V N 0.217 119.912 119.914 -0.366 0.000 2.638 172 V HA 0.620 4.740 4.120 -0.001 0.000 0.306 172 V C -0.129 175.994 176.094 0.048 0.000 1.052 172 V CA -0.681 61.654 62.300 0.057 0.000 0.885 172 V CB 1.530 33.613 31.823 0.433 0.000 0.999 172 V HN 0.858 nan 8.190 nan 0.000 0.424 173 V N 8.106 128.058 119.914 0.062 0.000 2.540 173 V HA 0.073 4.193 4.120 -0.001 0.000 0.297 173 V C 0.346 176.565 176.094 0.209 0.000 1.024 173 V CA 0.295 62.658 62.300 0.104 0.000 1.105 173 V CB -0.167 31.732 31.823 0.126 0.000 0.938 173 V HN 0.806 nan 8.190 nan 0.000 0.482 174 Y N 2.645 123.002 120.300 0.096 0.000 2.788 174 Y HA 0.054 4.603 4.550 -0.001 0.000 0.341 174 Y C 1.584 177.465 175.900 -0.033 0.000 1.258 174 Y CA 0.086 58.209 58.100 0.037 0.000 1.503 174 Y CB 0.562 39.020 38.460 -0.004 0.000 1.325 174 Y HN 0.769 nan 8.280 nan 0.000 0.614 175 G N 1.568 110.376 108.800 0.013 0.000 3.044 175 G HA2 0.223 4.182 3.960 -0.001 0.000 0.223 175 G HA3 0.223 4.182 3.960 -0.001 0.000 0.223 175 G C 0.481 174.836 174.900 -0.909 0.000 1.123 175 G CA 0.331 45.274 45.100 -0.261 0.000 0.765 175 G HN 0.841 nan 8.290 nan 0.000 0.546 176 G N 0.067 108.273 108.800 -0.991 0.000 2.557 176 G HA2 0.481 4.440 3.960 -0.001 0.000 0.292 176 G HA3 0.481 4.440 3.960 -0.001 0.000 0.292 176 G C -0.280 174.458 174.900 -0.270 0.000 1.237 176 G CA -0.885 43.758 45.100 -0.762 0.000 0.978 176 G HN 0.164 nan 8.290 nan 0.000 0.498 177 I N 1.080 121.566 120.570 -0.141 0.000 2.683 177 I HA 0.171 4.341 4.170 -0.001 0.000 0.286 177 I C 1.454 177.544 176.117 -0.044 0.000 1.175 177 I CA 0.377 61.635 61.300 -0.070 0.000 1.429 177 I CB 0.467 38.445 38.000 -0.037 0.000 1.371 177 I HN 0.443 nan 8.210 nan 0.000 0.569 178 G N 4.482 113.271 108.800 -0.019 0.000 2.572 178 G HA2 0.249 4.209 3.960 -0.001 0.000 0.261 178 G HA3 0.249 4.209 3.960 -0.001 0.000 0.261 178 G C -0.302 174.599 174.900 0.002 0.000 1.197 178 G CA -0.693 44.417 45.100 0.016 0.000 0.870 178 G HN 0.617 nan 8.290 nan 0.000 0.548 179 K N 0.758 121.168 120.400 0.017 0.000 2.477 179 K HA -0.044 4.275 4.320 -0.001 0.000 0.275 179 K C 0.512 177.099 176.600 -0.021 0.000 1.054 179 K CA 0.248 56.536 56.287 0.001 0.000 1.135 179 K CB -0.287 32.217 32.500 0.008 0.000 0.854 179 K HN 0.273 nan 8.250 nan 0.000 0.484 180 I N 4.528 125.085 120.570 -0.022 0.000 2.683 180 I HA 0.005 4.174 4.170 -0.001 0.000 0.286 180 I C 1.538 177.631 176.117 -0.039 0.000 1.175 180 I CA 1.367 62.650 61.300 -0.029 0.000 1.429 180 I CB 0.290 38.276 38.000 -0.023 0.000 1.371 180 I HN 0.994 nan 8.210 nan 0.000 0.569 181 G N 3.869 112.642 108.800 -0.046 0.000 2.179 181 G HA2 -0.281 3.678 3.960 -0.001 0.000 0.260 181 G HA3 -0.281 3.678 3.960 -0.001 0.000 0.260 181 G C 0.389 175.239 174.900 -0.084 0.000 0.977 181 G CA 0.298 45.364 45.100 -0.057 0.000 0.641 181 G HN 0.671 nan 8.290 nan 0.000 0.533 182 S N -0.198 115.448 115.700 -0.090 0.000 2.525 182 S HA 0.528 4.997 4.470 -0.001 0.000 0.278 182 S C 1.206 175.718 174.600 -0.146 0.000 1.234 182 S CA 0.220 58.337 58.200 -0.138 0.000 1.058 182 S CB 1.111 64.248 63.200 -0.106 0.000 0.983 182 S HN 0.344 nan 8.310 nan 0.000 0.495 183 E N 2.913 122.977 120.200 -0.226 0.000 2.435 183 E HA 0.041 4.390 4.350 -0.001 0.000 0.195 183 E C -0.389 176.175 176.600 -0.060 0.000 1.029 183 E CA 0.315 56.622 56.400 -0.155 0.000 0.865 183 E CB 0.226 29.826 29.700 -0.166 0.000 0.833 183 E HN 0.701 nan 8.360 nan 0.000 0.510 184 Y N 0.727 120.945 120.300 -0.137 0.000 2.374 184 Y HA 0.231 4.780 4.550 -0.001 0.000 0.322 184 Y C 0.923 176.617 175.900 -0.343 0.000 1.275 184 Y CA -1.319 56.643 58.100 -0.230 0.000 1.307 184 Y CB 0.815 39.160 38.460 -0.192 0.000 1.282 184 Y HN -0.122 nan 8.280 nan 0.000 0.509 185 N N -0.362 118.056 118.700 -0.469 0.000 2.402 185 N HA 0.453 5.192 4.740 -0.001 0.000 0.294 185 N C -0.676 174.367 175.510 -0.778 0.000 1.203 185 N CA -0.539 52.085 53.050 -0.709 0.000 0.838 185 N CB 1.988 39.872 38.487 -1.004 0.000 1.306 185 N HN 0.817 nan 8.380 nan 0.000 0.510 186 G N -1.060 107.434 108.800 -0.508 0.000 2.453 186 G HA2 0.756 4.715 3.960 -0.001 0.000 0.323 186 G HA3 0.756 4.715 3.960 -0.001 0.000 0.323 186 G C -1.353 173.012 174.900 -0.892 0.000 1.198 186 G CA -0.458 44.258 45.100 -0.640 0.000 0.959 186 G HN 0.622 nan 8.290 nan 0.000 0.482 187 A N 0.457 122.726 122.820 -0.917 0.000 2.572 187 A HA 0.688 5.008 4.320 -0.001 0.000 0.295 187 A C -0.754 176.607 177.584 -0.371 0.000 1.072 187 A CA -0.519 51.170 52.037 -0.579 0.000 0.691 187 A CB 1.615 20.525 19.000 -0.151 0.000 1.291 187 A HN 1.115 nan 8.150 nan 0.000 0.404 188 V N 2.033 121.930 119.914 -0.027 0.000 2.479 188 V HA 0.085 4.204 4.120 -0.001 0.000 0.281 188 V C -0.102 175.944 176.094 -0.081 0.000 1.031 188 V CA 0.316 62.687 62.300 0.117 0.000 1.038 188 V CB 0.055 32.004 31.823 0.208 0.000 0.981 188 V HN 0.752 nan 8.190 nan 0.000 0.478 189 Y N 5.740 125.974 120.300 -0.111 0.000 2.359 189 Y HA 0.369 4.918 4.550 -0.001 0.000 0.334 189 Y C 0.147 176.034 175.900 -0.021 0.000 1.058 189 Y CA -0.602 57.407 58.100 -0.151 0.000 1.244 189 Y CB 0.507 38.929 38.460 -0.063 0.000 1.187 189 Y HN 0.563 nan 8.280 nan 0.000 0.510 190 F N 6.132 125.749 119.950 -0.555 0.000 2.462 190 F HA 0.130 4.657 4.527 -0.001 0.000 0.360 190 F C 0.816 176.183 175.800 -0.723 0.000 1.134 190 F CA -0.584 57.105 58.000 -0.518 0.000 1.148 190 F CB 0.498 39.282 39.000 -0.360 0.000 1.147 190 F HN 0.508 nan 8.300 nan 0.000 0.550 191 T N 0.695 115.102 114.554 -0.245 0.000 2.937 191 T HA 0.318 4.668 4.350 -0.001 0.000 0.283 191 T C -1.997 172.601 174.700 -0.170 0.000 1.012 191 T CA -2.199 59.785 62.100 -0.194 0.000 0.997 191 T CB 1.817 70.660 68.868 -0.041 0.000 1.136 191 T HN 0.103 nan 8.240 nan 0.000 0.551 192 P HA -0.092 nan 4.420 nan 0.000 0.216 192 P C 2.180 179.441 177.300 -0.065 0.000 1.153 192 P CA 2.159 65.200 63.100 -0.099 0.000 0.858 192 P CB -0.325 31.352 31.700 -0.038 0.000 0.789 193 Q N -0.312 119.483 119.800 -0.007 0.000 2.084 193 Q HA -0.168 4.172 4.340 -0.001 0.000 0.202 193 Q C 2.100 178.145 176.000 0.075 0.000 0.978 193 Q CA 1.820 57.667 55.803 0.073 0.000 0.844 193 Q CB -1.795 27.026 28.738 0.138 0.000 0.898 193 Q HN 0.281 nan 8.270 nan 0.000 0.426 194 I N -0.064 120.450 120.570 -0.093 0.000 2.233 194 I HA -0.233 3.937 4.170 -0.001 0.000 0.243 194 I C 2.592 178.577 176.117 -0.219 0.000 1.093 194 I CA 1.452 62.594 61.300 -0.263 0.000 1.380 194 I CB -0.162 37.628 38.000 -0.351 0.000 1.067 194 I HN 0.322 nan 8.210 nan 0.000 0.413 195 K N 0.486 120.651 120.400 -0.393 0.000 2.063 195 K HA -0.274 4.046 4.320 -0.001 0.000 0.208 195 K C 1.736 178.222 176.600 -0.190 0.000 1.048 195 K CA 2.174 58.092 56.287 -0.615 0.000 0.928 195 K CB -0.334 31.659 32.500 -0.845 0.000 0.713 195 K HN 0.272 nan 8.250 nan 0.000 0.442 196 D N 0.272 120.635 120.400 -0.061 0.000 2.097 196 D HA -0.190 4.450 4.640 -0.001 0.000 0.195 196 D C 1.714 178.095 176.300 0.135 0.000 0.989 196 D CA 0.910 54.937 54.000 0.045 0.000 0.827 196 D CB -0.070 40.769 40.800 0.066 0.000 0.966 196 D HN 0.152 nan 8.370 nan 0.000 0.456 197 F N 0.789 120.790 119.950 0.086 0.000 2.095 197 F HA -0.124 4.402 4.527 -0.001 0.000 0.298 197 F C 1.957 177.896 175.800 0.232 0.000 1.104 197 F CA 1.437 59.558 58.000 0.203 0.000 1.232 197 F CB -0.340 38.849 39.000 0.314 0.000 0.987 197 F HN 0.012 nan 8.300 nan 0.000 0.475 198 I N 0.315 120.941 120.570 0.094 0.000 2.142 198 I HA -0.346 3.823 4.170 -0.001 0.000 0.240 198 I C 2.474 178.606 176.117 0.025 0.000 1.078 198 I CA 1.734 63.037 61.300 0.006 0.000 1.343 198 I CB -0.738 37.336 38.000 0.122 0.000 1.046 198 I HN 0.245 nan 8.210 nan 0.000 0.405 199 Q N 0.593 120.443 119.800 0.084 0.000 2.181 199 Q HA -0.217 4.123 4.340 -0.001 0.000 0.205 199 Q C 2.053 178.042 176.000 -0.019 0.000 0.980 199 Q CA 1.321 57.166 55.803 0.069 0.000 0.862 199 Q CB -0.074 28.725 28.738 0.102 0.000 0.905 199 Q HN 0.442 nan 8.270 nan 0.000 0.429 200 K N -0.459 119.905 120.400 -0.060 0.000 2.442 200 K HA -0.111 4.208 4.320 -0.001 0.000 0.198 200 K C 0.898 177.280 176.600 -0.364 0.000 1.042 200 K CA 0.812 56.990 56.287 -0.182 0.000 0.958 200 K CB 0.107 32.495 32.500 -0.188 0.000 0.766 200 K HN 0.330 nan 8.250 nan 0.000 0.474 201 H N -0.558 118.374 119.070 -0.230 0.000 2.586 201 H HA 0.219 4.775 4.556 -0.001 0.000 0.273 201 H C 0.036 175.276 175.328 -0.148 0.000 0.997 201 H CA -0.226 55.692 56.048 -0.217 0.000 1.177 201 H CB 0.343 29.913 29.762 -0.320 0.000 1.471 201 H HN -0.040 nan 8.280 nan 0.000 0.538 202 I N 1.941 122.484 120.570 -0.045 0.000 2.588 202 I HA -0.031 4.138 4.170 -0.001 0.000 0.283 202 I C 0.521 176.579 176.117 -0.099 0.000 1.119 202 I CA 0.245 61.512 61.300 -0.055 0.000 1.419 202 I CB 0.782 38.755 38.000 -0.045 0.000 1.394 202 I HN 0.250 nan 8.210 nan 0.000 0.562 203 E N 4.855 124.993 120.200 -0.103 0.000 2.345 203 E HA 0.100 4.450 4.350 -0.001 0.000 0.259 203 E C 0.167 176.647 176.600 -0.199 0.000 1.117 203 E CA -0.217 56.082 56.400 -0.168 0.000 0.913 203 E CB 0.853 30.471 29.700 -0.137 0.000 1.057 203 E HN 0.661 nan 8.360 nan 0.000 0.432 204 Q N 0.163 119.766 119.800 -0.328 0.000 2.063 204 Q HA 0.086 4.426 4.340 -0.001 0.000 0.234 204 Q C 0.202 176.034 176.000 -0.280 0.000 0.748 204 Q CA -0.135 55.499 55.803 -0.281 0.000 0.915 204 Q CB 0.730 29.314 28.738 -0.256 0.000 1.188 204 Q HN 0.707 nan 8.270 nan 0.000 0.456 205 H N -1.402 117.503 119.070 -0.275 0.000 2.933 205 H HA 0.498 5.053 4.556 -0.001 0.000 0.310 205 H C -1.444 173.602 175.328 -0.469 0.000 1.351 205 H CA -0.935 54.865 56.048 -0.412 0.000 1.137 205 H CB 1.073 30.686 29.762 -0.248 0.000 1.853 205 H HN 0.106 nan 8.280 nan 0.000 0.539 206 H N -0.521 118.577 119.070 0.047 0.000 2.472 206 H HA 0.337 4.893 4.556 -0.000 0.000 0.338 206 H C -0.446 174.837 175.328 -0.076 0.000 1.133 206 H CA -0.560 55.452 56.048 -0.059 0.000 1.216 206 H CB 1.584 31.342 29.762 -0.006 0.000 1.497 206 H HN 0.480 nan 8.280 nan 0.000 0.500 207 H N 0.000 119.192 119.070 0.204 0.000 2.539 207 H HA 0.000 4.555 4.556 -0.001 0.000 0.296 207 H CA 0.000 56.108 56.048 0.099 0.000 1.023 207 H CB 0.000 29.816 29.762 0.091 0.000 1.292 207 H HN 0.000 nan 8.280 nan 0.000 0.496