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 2uy7_1_E DATA FIRST_RESID 1 DATA SEQUENCE AVSLDRTRAV FDGSEKSMTL DISNDNKQLP YLAQAWIENE NQEKIITGPV DATA SEQUENCE IATPPVQRLE PGAKSMVRLS TTPDISKLPQ DRESLFYFNL REIPPRSEKA DATA SEQUENCE NVLQIALQTK IKLFYRPAAI KTRPNEVWQD QLILNKVSGG YRIENPTPYY DATA SEQUENCE VTVIGLGGSE KQAEEGEFET VMLSPRSEQT VKSANYNTPY LSYINDYGGR DATA SEQUENCE PVLSFIcNGS RcSVKKE 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.399 177.584 -0.309 0.000 1.274 1 A CA 0.000 51.732 52.037 -0.508 0.000 0.836 1 A CB 0.000 18.143 19.000 -1.428 0.000 0.831 2 V N 2.955 122.733 119.914 -0.227 0.000 2.614 2 V HA 0.547 4.667 4.120 -0.000 0.000 0.291 2 V C 0.473 176.540 176.094 -0.045 0.000 1.049 2 V CA 0.648 62.898 62.300 -0.084 0.000 1.038 2 V CB 1.044 32.867 31.823 -0.000 0.000 0.980 2 V HN 0.966 nan 8.190 nan 0.000 0.481 3 S N 4.844 120.532 115.700 -0.020 0.000 2.595 3 S HA 0.752 5.222 4.470 -0.000 0.000 0.281 3 S C -0.995 173.621 174.600 0.025 0.000 1.117 3 S CA -0.827 57.372 58.200 -0.002 0.000 0.873 3 S CB 1.822 65.014 63.200 -0.013 0.000 1.108 3 S HN 0.550 nan 8.310 nan 0.000 0.477 4 L N 0.995 122.243 121.223 0.042 0.000 2.365 4 L HA 0.495 4.835 4.340 -0.000 0.000 0.267 4 L C 0.415 177.309 176.870 0.039 0.000 1.033 4 L CA -0.629 54.251 54.840 0.066 0.000 0.802 4 L CB 1.626 43.755 42.059 0.117 0.000 1.267 4 L HN 1.067 nan 8.230 nan 0.000 0.457 5 D N 0.067 120.484 120.400 0.029 0.000 2.367 5 D HA 0.006 4.646 4.640 -0.000 0.000 0.207 5 D C 0.231 176.545 176.300 0.024 0.000 1.034 5 D CA 0.106 54.115 54.000 0.016 0.000 0.861 5 D CB 0.372 41.172 40.800 0.000 0.000 0.943 5 D HN 0.366 nan 8.370 nan 0.000 0.515 6 R N -0.784 119.736 120.500 0.033 0.000 2.799 6 R HA 0.419 4.759 4.340 -0.000 0.000 0.270 6 R C 0.158 176.495 176.300 0.062 0.000 1.010 6 R CA -0.389 55.739 56.100 0.048 0.000 0.916 6 R CB 0.053 30.381 30.300 0.046 0.000 1.228 6 R HN -0.087 nan 8.270 nan 0.000 0.469 7 T N -2.258 112.339 114.554 0.071 0.000 3.060 7 T HA 0.183 4.533 4.350 -0.000 0.000 0.249 7 T C 0.498 175.247 174.700 0.082 0.000 1.079 7 T CA -0.176 61.969 62.100 0.076 0.000 1.013 7 T CB -0.126 68.787 68.868 0.075 0.000 0.975 7 T HN 0.728 nan 8.240 nan 0.000 0.518 8 R N -0.350 120.201 120.500 0.085 0.000 2.634 8 R HA 0.754 5.094 4.340 -0.000 0.000 0.263 8 R C -2.098 174.251 176.300 0.080 0.000 1.060 8 R CA -1.083 55.065 56.100 0.081 0.000 0.898 8 R CB 1.087 31.499 30.300 0.187 0.000 1.253 8 R HN 0.077 nan 8.270 nan 0.000 0.461 9 A N 1.870 124.714 122.820 0.039 0.000 2.386 9 A HA 0.678 4.998 4.320 -0.000 0.000 0.311 9 A C -1.070 176.610 177.584 0.159 0.000 1.068 9 A CA -0.822 51.249 52.037 0.056 0.000 0.743 9 A CB 2.242 21.223 19.000 -0.031 0.000 1.258 9 A HN 0.377 nan 8.150 nan 0.000 0.429 10 V N 2.217 122.232 119.914 0.170 0.000 2.378 10 V HA 0.345 4.465 4.120 -0.000 0.000 0.288 10 V C -0.944 175.239 176.094 0.148 0.000 1.016 10 V CA -0.196 62.239 62.300 0.225 0.000 0.840 10 V CB 1.080 33.000 31.823 0.161 0.000 0.994 10 V HN 0.774 nan 8.190 nan 0.000 0.431 11 F N 4.497 124.491 119.950 0.074 0.000 2.350 11 F HA 0.386 4.913 4.527 -0.000 0.000 0.365 11 F C 0.570 176.340 175.800 -0.051 0.000 1.122 11 F CA -0.590 57.431 58.000 0.034 0.000 1.139 11 F CB 0.737 39.801 39.000 0.106 0.000 1.220 11 F HN 0.560 nan 8.300 nan 0.000 0.499 12 D N 4.602 124.925 120.400 -0.128 0.000 2.363 12 D HA 0.071 4.711 4.640 -0.000 0.000 0.263 12 D C 1.326 177.664 176.300 0.065 0.000 1.258 12 D CA 0.309 54.269 54.000 -0.067 0.000 0.907 12 D CB 1.552 42.283 40.800 -0.114 0.000 1.107 12 D HN 0.781 nan 8.370 nan 0.000 0.495 13 G N 2.531 111.324 108.800 -0.011 0.000 2.535 13 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.218 13 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.218 13 G C 1.394 176.384 174.900 0.152 0.000 1.122 13 G CA 0.883 46.032 45.100 0.082 0.000 0.769 13 G HN 0.551 nan 8.290 nan 0.000 0.549 14 S N -0.770 114.970 115.700 0.067 0.000 2.522 14 S HA 0.157 4.627 4.470 -0.000 0.000 0.227 14 S C 0.718 175.358 174.600 0.067 0.000 0.986 14 S CA 0.137 58.372 58.200 0.058 0.000 0.929 14 S CB 0.259 63.472 63.200 0.022 0.000 0.769 14 S HN 0.515 nan 8.310 nan 0.000 0.529 15 E N 0.316 120.560 120.200 0.074 0.000 2.243 15 E HA 0.421 4.771 4.350 -0.000 0.000 0.260 15 E C -0.034 176.676 176.600 0.183 0.000 0.985 15 E CA -0.693 55.738 56.400 0.052 0.000 0.858 15 E CB 1.120 30.774 29.700 -0.076 0.000 1.210 15 E HN 0.104 nan 8.360 nan 0.000 0.411 16 K N -0.048 120.444 120.400 0.153 0.000 2.358 16 K HA 0.134 4.454 4.320 -0.000 0.000 0.200 16 K C -0.131 176.664 176.600 0.325 0.000 1.030 16 K CA 0.101 56.531 56.287 0.240 0.000 1.097 16 K CB 0.658 33.238 32.500 0.133 0.000 0.862 16 K HN 0.441 nan 8.250 nan 0.000 0.534 17 S N 0.127 115.931 115.700 0.174 0.000 2.615 17 S HA 0.604 5.074 4.470 -0.000 0.000 0.268 17 S C -1.009 173.468 174.600 -0.206 0.000 1.146 17 S CA -1.189 57.081 58.200 0.118 0.000 0.818 17 S CB 1.464 64.722 63.200 0.097 0.000 1.111 17 S HN 0.171 nan 8.310 nan 0.000 0.465 18 M N -0.392 119.102 119.600 -0.177 0.000 2.773 18 M HA 0.783 5.263 4.480 -0.000 0.000 0.270 18 M C -1.328 174.899 176.300 -0.122 0.000 1.238 18 M CA -0.501 54.658 55.300 -0.236 0.000 0.832 18 M CB 1.602 33.946 32.600 -0.427 0.000 1.672 18 M HN 0.693 nan 8.290 nan 0.000 0.480 19 T N 0.887 115.369 114.554 -0.120 0.000 2.907 19 T HA 0.800 5.150 4.350 -0.000 0.000 0.292 19 T C -1.950 172.678 174.700 -0.121 0.000 1.043 19 T CA -0.498 61.545 62.100 -0.094 0.000 1.003 19 T CB 1.535 70.367 68.868 -0.061 0.000 1.084 19 T HN 0.545 nan 8.240 nan 0.000 0.483 20 L N 3.613 124.757 121.223 -0.132 0.000 2.381 20 L HA 0.516 4.856 4.340 -0.000 0.000 0.274 20 L C -0.671 176.153 176.870 -0.078 0.000 0.988 20 L CA -0.585 54.162 54.840 -0.155 0.000 0.824 20 L CB 2.006 43.866 42.059 -0.332 0.000 1.263 20 L HN 0.619 nan 8.230 nan 0.000 0.410 21 D N 3.676 124.047 120.400 -0.048 0.000 2.308 21 D HA 0.549 5.189 4.640 -0.000 0.000 0.251 21 D C -0.098 176.205 176.300 0.006 0.000 1.127 21 D CA 0.200 54.190 54.000 -0.016 0.000 0.876 21 D CB 1.254 42.046 40.800 -0.014 0.000 1.176 21 D HN 0.443 nan 8.370 nan 0.000 0.446 22 I N -1.702 118.881 120.570 0.022 0.000 2.892 22 I HA 0.734 4.904 4.170 -0.000 0.000 0.306 22 I C -0.443 175.688 176.117 0.024 0.000 1.078 22 I CA -0.807 60.516 61.300 0.037 0.000 1.032 22 I CB 2.389 40.429 38.000 0.067 0.000 1.229 22 I HN 0.149 nan 8.210 nan 0.000 0.435 23 S N 2.281 117.991 115.700 0.016 0.000 2.556 23 S HA 0.469 4.939 4.470 -0.000 0.000 0.271 23 S C -1.506 173.085 174.600 -0.015 0.000 1.135 23 S CA -0.696 57.505 58.200 0.002 0.000 0.858 23 S CB 1.692 64.889 63.200 -0.005 0.000 1.114 23 S HN 0.819 nan 8.310 nan 0.000 0.468 24 N N 2.285 120.973 118.700 -0.020 0.000 2.609 24 N HA 0.300 5.040 4.740 -0.000 0.000 0.234 24 N C -0.304 175.165 175.510 -0.068 0.000 1.001 24 N CA -0.450 52.566 53.050 -0.056 0.000 0.926 24 N CB 0.911 39.391 38.487 -0.011 0.000 1.130 24 N HN 0.578 nan 8.380 nan 0.000 0.510 25 D N 1.295 121.637 120.400 -0.098 0.000 2.363 25 D HA -0.075 4.565 4.640 -0.000 0.000 0.226 25 D C 0.007 176.258 176.300 -0.083 0.000 1.020 25 D CA 0.446 54.401 54.000 -0.075 0.000 0.892 25 D CB -0.095 40.664 40.800 -0.068 0.000 0.900 25 D HN 0.588 nan 8.370 nan 0.000 0.531 26 N N 1.187 119.812 118.700 -0.125 0.000 2.458 26 N HA -0.012 4.728 4.740 -0.000 0.000 0.270 26 N C 0.889 176.391 175.510 -0.013 0.000 1.102 26 N CA -0.250 52.748 53.050 -0.086 0.000 0.967 26 N CB 0.617 39.012 38.487 -0.153 0.000 1.078 26 N HN -0.340 nan 8.380 nan 0.000 0.471 27 K N 2.167 122.569 120.400 0.005 0.000 2.404 27 K HA 0.058 4.378 4.320 -0.000 0.000 0.194 27 K C 0.337 176.957 176.600 0.034 0.000 1.023 27 K CA 0.608 56.905 56.287 0.017 0.000 1.094 27 K CB 0.490 32.996 32.500 0.010 0.000 0.841 27 K HN 0.716 nan 8.250 nan 0.000 0.523 28 Q N -0.566 119.266 119.800 0.053 0.000 2.422 28 Q HA 0.291 4.631 4.340 -0.000 0.000 0.255 28 Q C 0.183 176.232 176.000 0.081 0.000 0.864 28 Q CA 0.164 56.002 55.803 0.059 0.000 0.968 28 Q CB 1.059 29.829 28.738 0.054 0.000 1.130 28 Q HN 0.058 nan 8.270 nan 0.000 0.556 29 L N 1.848 123.153 121.223 0.136 0.000 2.333 29 L HA 0.568 4.908 4.340 -0.000 0.000 0.263 29 L C -2.501 174.506 176.870 0.229 0.000 1.014 29 L CA -2.399 52.533 54.840 0.153 0.000 0.820 29 L CB 2.069 44.218 42.059 0.149 0.000 1.352 29 L HN -0.139 nan 8.230 nan 0.000 0.421 30 P HA 0.275 nan 4.420 nan 0.000 0.282 30 P C -1.794 175.604 177.300 0.164 0.000 1.249 30 P CA -0.227 62.963 63.100 0.151 0.000 0.806 30 P CB 1.125 32.859 31.700 0.058 0.000 0.984 31 Y N 0.076 120.388 120.300 0.021 0.000 2.512 31 Y HA 0.401 4.951 4.550 0.000 0.000 0.348 31 Y C 0.373 176.290 175.900 0.028 0.000 0.990 31 Y CA -0.881 57.233 58.100 0.024 0.000 1.033 31 Y CB 1.922 40.397 38.460 0.024 0.000 1.259 31 Y HN 0.143 nan 8.280 nan 0.000 0.461 32 L N 2.616 123.924 121.223 0.141 0.000 2.357 32 L HA 0.820 5.160 4.340 -0.000 0.000 0.273 32 L C -0.238 176.714 176.870 0.137 0.000 1.080 32 L CA -0.982 53.922 54.840 0.107 0.000 0.803 32 L CB 1.228 43.323 42.059 0.060 0.000 1.174 32 L HN 0.733 nan 8.230 nan 0.000 0.443 33 A N 3.060 125.950 122.820 0.117 0.000 2.335 33 A HA 0.577 4.897 4.320 -0.000 0.000 0.304 33 A C -0.861 176.795 177.584 0.120 0.000 1.118 33 A CA -0.577 51.530 52.037 0.116 0.000 0.757 33 A CB 1.150 20.212 19.000 0.104 0.000 1.188 33 A HN 0.734 nan 8.150 nan 0.000 0.460 34 Q N 0.720 120.606 119.800 0.144 0.000 2.256 34 Q HA 0.682 5.022 4.340 -0.000 0.000 0.257 34 Q C -0.439 175.673 176.000 0.186 0.000 0.936 34 Q CA -0.570 55.356 55.803 0.206 0.000 0.903 34 Q CB 2.338 31.256 28.738 0.300 0.000 1.263 34 Q HN 0.882 nan 8.270 nan 0.000 0.440 35 A N 2.688 125.634 122.820 0.209 0.000 2.393 35 A HA 0.803 5.123 4.320 -0.000 0.000 0.306 35 A C -1.819 175.903 177.584 0.230 0.000 1.050 35 A CA -0.545 51.523 52.037 0.052 0.000 0.724 35 A CB 0.794 19.890 19.000 0.160 0.000 1.248 35 A HN 0.783 nan 8.150 nan 0.000 0.424 36 W N 1.870 123.095 121.300 -0.124 0.000 3.146 36 W HA 0.746 5.406 4.660 0.000 0.000 0.319 36 W C -1.955 174.548 176.519 -0.027 0.000 1.258 36 W CA -0.942 56.381 57.345 -0.038 0.000 1.189 36 W CB 0.620 30.058 29.460 -0.037 0.000 1.412 36 W HN 0.454 nan 8.180 nan 0.000 0.567 37 I N 2.112 122.846 120.570 0.274 0.000 2.577 37 I HA 0.453 4.623 4.170 -0.000 0.000 0.305 37 I C -0.158 176.165 176.117 0.343 0.000 0.986 37 I CA -1.036 60.392 61.300 0.214 0.000 1.189 37 I CB 1.467 39.566 38.000 0.165 0.000 1.355 37 I HN 0.661 nan 8.210 nan 0.000 0.476 38 E N 2.888 123.282 120.200 0.324 0.000 2.317 38 E HA 0.290 4.640 4.350 -0.000 0.000 0.270 38 E C -0.653 176.168 176.600 0.369 0.000 0.885 38 E CA -0.733 55.864 56.400 0.328 0.000 0.760 38 E CB 2.576 32.437 29.700 0.269 0.000 1.227 38 E HN 0.664 nan 8.360 nan 0.000 0.434 39 N N 0.485 119.337 118.700 0.252 0.000 2.322 39 N HA -0.015 4.725 4.740 -0.000 0.000 0.270 39 N C 0.775 176.344 175.510 0.099 0.000 1.286 39 N CA -0.317 52.803 53.050 0.117 0.000 0.948 39 N CB 0.623 39.141 38.487 0.052 0.000 1.164 39 N HN 0.593 nan 8.380 nan 0.000 0.551 40 E N -0.503 119.661 120.200 -0.060 0.000 2.267 40 E HA -0.207 4.143 4.350 -0.000 0.000 0.197 40 E C 0.195 176.868 176.600 0.122 0.000 0.998 40 E CA 1.154 57.581 56.400 0.045 0.000 0.830 40 E CB -0.384 29.290 29.700 -0.043 0.000 0.751 40 E HN 0.492 nan 8.360 nan 0.000 0.491 41 N N 0.928 119.662 118.700 0.057 0.000 2.251 41 N HA 0.020 4.760 4.740 -0.000 0.000 0.217 41 N C -0.500 174.998 175.510 -0.020 0.000 1.124 41 N CA 0.176 53.239 53.050 0.022 0.000 0.843 41 N CB 0.641 39.137 38.487 0.015 0.000 1.024 41 N HN 0.235 nan 8.380 nan 0.000 0.501 42 Q N -0.022 119.757 119.800 -0.035 0.000 2.481 42 Q HA -0.192 4.148 4.340 -0.000 0.000 0.272 42 Q C -1.060 174.942 176.000 0.003 0.000 1.157 42 Q CA 0.881 56.619 55.803 -0.109 0.000 0.935 42 Q CB -1.679 26.896 28.738 -0.271 0.000 1.338 42 Q HN 0.541 nan 8.270 nan 0.000 0.494 43 E N 1.002 121.232 120.200 0.050 0.000 2.156 43 E HA 0.297 4.647 4.350 -0.000 0.000 0.279 43 E C -0.416 176.247 176.600 0.106 0.000 0.965 43 E CA -0.669 55.764 56.400 0.055 0.000 0.789 43 E CB 1.055 30.778 29.700 0.037 0.000 1.098 43 E HN 0.061 nan 8.360 nan 0.000 0.397 44 K N 3.144 123.601 120.400 0.095 0.000 2.489 44 K HA 0.154 4.474 4.320 -0.000 0.000 0.278 44 K C 0.226 176.888 176.600 0.104 0.000 1.000 44 K CA 0.353 56.717 56.287 0.128 0.000 1.012 44 K CB 0.116 32.587 32.500 -0.048 0.000 0.903 44 K HN 0.492 nan 8.250 nan 0.000 0.485 45 I N 0.028 120.691 120.570 0.155 0.000 2.582 45 I HA 0.313 4.483 4.170 -0.000 0.000 0.292 45 I C -0.081 176.098 176.117 0.102 0.000 1.066 45 I CA -0.798 60.570 61.300 0.114 0.000 1.053 45 I CB 1.538 39.622 38.000 0.141 0.000 1.241 45 I HN 0.504 nan 8.210 nan 0.000 0.421 46 I N 3.769 124.375 120.570 0.060 0.000 4.327 46 I HA 0.100 4.270 4.170 -0.000 0.000 0.331 46 I C 1.514 177.652 176.117 0.035 0.000 1.348 46 I CA 0.850 62.181 61.300 0.051 0.000 1.152 46 I CB 0.558 38.575 38.000 0.028 0.000 1.151 46 I HN 0.840 nan 8.210 nan 0.000 0.410 47 T N -1.689 112.882 114.554 0.028 0.000 3.176 47 T HA 0.692 5.042 4.350 -0.000 0.000 0.263 47 T C 0.799 175.503 174.700 0.006 0.000 1.021 47 T CA 0.044 62.153 62.100 0.016 0.000 0.905 47 T CB -0.420 68.455 68.868 0.012 0.000 1.057 47 T HN 0.607 nan 8.240 nan 0.000 0.558 48 G N 2.577 111.379 108.800 0.004 0.000 2.498 48 G HA2 0.008 3.968 3.960 -0.000 0.000 0.651 48 G HA3 0.008 3.968 3.960 -0.000 0.000 0.651 48 G C -2.327 172.571 174.900 -0.003 0.000 1.284 48 G CA -0.356 44.726 45.100 -0.029 0.000 0.950 48 G HN 0.076 nan 8.290 nan 0.000 0.511 49 P HA 0.226 nan 4.420 nan 0.000 0.245 49 P C 0.266 177.388 177.300 -0.296 0.000 1.212 49 P CA 0.699 63.712 63.100 -0.146 0.000 0.774 49 P CB 0.310 31.925 31.700 -0.141 0.000 0.999 50 V N 1.486 121.179 119.914 -0.367 0.000 2.540 50 V HA 0.401 4.521 4.120 -0.000 0.000 0.302 50 V C 0.197 176.166 176.094 -0.209 0.000 1.035 50 V CA -0.735 61.289 62.300 -0.459 0.000 0.873 50 V CB 2.412 33.705 31.823 -0.883 0.000 0.992 50 V HN -0.120 nan 8.190 nan 0.000 0.428 51 I N 3.092 123.596 120.570 -0.111 0.000 2.608 51 I HA 0.794 4.964 4.170 -0.000 0.000 0.295 51 I C 0.033 176.183 176.117 0.056 0.000 1.049 51 I CA -0.868 60.430 61.300 -0.004 0.000 1.063 51 I CB 2.244 40.248 38.000 0.007 0.000 1.248 51 I HN 0.665 nan 8.210 nan 0.000 0.424 52 A N 3.468 126.356 122.820 0.114 0.000 2.288 52 A HA 0.804 5.124 4.320 -0.000 0.000 0.320 52 A C -0.247 177.423 177.584 0.143 0.000 1.217 52 A CA -0.421 51.717 52.037 0.168 0.000 0.840 52 A CB 0.785 19.954 19.000 0.282 0.000 1.179 52 A HN 0.735 nan 8.150 nan 0.000 0.504 53 T N 1.163 115.789 114.554 0.120 0.000 2.893 53 T HA 0.805 5.155 4.350 -0.000 0.000 0.293 53 T C -3.130 171.627 174.700 0.095 0.000 1.027 53 T CA -1.843 60.315 62.100 0.097 0.000 0.988 53 T CB 2.188 71.098 68.868 0.070 0.000 1.043 53 T HN 0.430 nan 8.240 nan 0.000 0.461 54 P HA 0.383 nan 4.420 nan 0.000 0.282 54 P C -2.029 175.337 177.300 0.110 0.000 1.259 54 P CA -1.918 61.234 63.100 0.086 0.000 0.826 54 P CB 1.187 32.928 31.700 0.069 0.000 1.064 55 P HA -0.072 nan 4.420 nan 0.000 0.216 55 P C 0.539 177.914 177.300 0.126 0.000 1.150 55 P CA 1.245 64.421 63.100 0.126 0.000 0.837 55 P CB 0.341 32.097 31.700 0.094 0.000 0.786 56 V N -0.499 119.472 119.914 0.095 0.000 2.932 56 V HA 0.444 4.564 4.120 -0.000 0.000 0.307 56 V C -1.671 174.468 176.094 0.075 0.000 1.147 56 V CA -0.697 61.657 62.300 0.089 0.000 0.951 56 V CB 2.327 34.193 31.823 0.070 0.000 1.031 56 V HN 0.168 nan 8.190 nan 0.000 0.426 57 Q N 4.694 124.540 119.800 0.077 0.000 2.482 57 Q HA 0.615 4.955 4.340 -0.000 0.000 0.286 57 Q C -1.277 174.763 176.000 0.067 0.000 1.007 57 Q CA -1.021 54.822 55.803 0.066 0.000 0.801 57 Q CB 2.426 31.204 28.738 0.068 0.000 1.455 57 Q HN 0.740 nan 8.270 nan 0.000 0.398 58 R N 1.641 122.175 120.500 0.057 0.000 2.407 58 R HA 0.591 4.931 4.340 -0.000 0.000 0.303 58 R C -1.271 175.068 176.300 0.066 0.000 0.981 58 R CA -0.472 55.664 56.100 0.060 0.000 0.905 58 R CB 0.888 31.214 30.300 0.044 0.000 1.099 58 R HN 0.724 nan 8.270 nan 0.000 0.459 59 L N 4.311 125.585 121.223 0.085 0.000 2.343 59 L HA 0.376 4.716 4.340 -0.000 0.000 0.278 59 L C -0.059 176.864 176.870 0.089 0.000 0.996 59 L CA -1.000 53.888 54.840 0.080 0.000 0.831 59 L CB 1.735 43.845 42.059 0.085 0.000 1.232 59 L HN 0.589 nan 8.230 nan 0.000 0.413 60 E N 3.094 123.333 120.200 0.065 0.000 2.391 60 E HA 0.223 4.573 4.350 -0.000 0.000 0.255 60 E C -2.268 174.372 176.600 0.067 0.000 1.187 60 E CA -1.950 54.488 56.400 0.064 0.000 0.941 60 E CB 0.130 29.857 29.700 0.044 0.000 1.010 60 E HN 0.249 nan 8.360 nan 0.000 0.458 61 P HA -0.047 nan 4.420 nan 0.000 0.261 61 P C 0.626 177.945 177.300 0.032 0.000 1.173 61 P CA 1.484 64.619 63.100 0.058 0.000 0.760 61 P CB 0.219 31.952 31.700 0.054 0.000 0.783 62 G N 2.148 110.959 108.800 0.017 0.000 2.196 62 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.268 62 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.268 62 G C 0.526 175.432 174.900 0.010 0.000 0.975 62 G CA 0.126 45.230 45.100 0.007 0.000 0.648 62 G HN 0.864 nan 8.290 nan 0.000 0.538 63 A N -0.132 122.699 122.820 0.019 0.000 2.498 63 A HA 0.555 4.875 4.320 -0.000 0.000 0.239 63 A C 0.544 178.137 177.584 0.016 0.000 1.068 63 A CA 0.474 52.523 52.037 0.021 0.000 0.766 63 A CB 0.412 19.431 19.000 0.032 0.000 1.003 63 A HN 0.247 nan 8.150 nan 0.000 0.497 64 K N 1.302 121.710 120.400 0.015 0.000 2.244 64 K HA 0.684 5.004 4.320 -0.000 0.000 0.260 64 K C -0.284 176.326 176.600 0.017 0.000 0.951 64 K CA -0.308 55.986 56.287 0.012 0.000 0.826 64 K CB 1.660 34.164 32.500 0.006 0.000 1.108 64 K HN 0.682 nan 8.250 nan 0.000 0.433 65 S N 1.801 117.513 115.700 0.020 0.000 2.880 65 S HA 0.753 5.223 4.470 -0.000 0.000 0.308 65 S C -1.400 173.213 174.600 0.022 0.000 1.195 65 S CA -0.696 57.519 58.200 0.024 0.000 0.866 65 S CB 1.110 64.332 63.200 0.036 0.000 1.254 65 S HN 0.521 nan 8.310 nan 0.000 0.571 66 M N 1.361 120.977 119.600 0.026 0.000 2.569 66 M HA 0.531 5.011 4.480 -0.000 0.000 0.279 66 M C -1.774 174.548 176.300 0.036 0.000 1.253 66 M CA -0.727 54.584 55.300 0.018 0.000 0.867 66 M CB 2.215 34.817 32.600 0.002 0.000 1.727 66 M HN 0.363 nan 8.290 nan 0.000 0.467 67 V N 1.401 121.331 119.914 0.027 0.000 2.540 67 V HA 0.548 4.668 4.120 -0.000 0.000 0.302 67 V C -0.660 175.438 176.094 0.006 0.000 1.035 67 V CA -0.694 61.641 62.300 0.059 0.000 0.873 67 V CB 2.157 34.066 31.823 0.143 0.000 0.992 67 V HN 0.770 nan 8.190 nan 0.000 0.428 68 R N 3.430 123.951 120.500 0.034 0.000 2.346 68 R HA 0.628 4.968 4.340 -0.000 0.000 0.311 68 R C -1.573 174.756 176.300 0.048 0.000 0.983 68 R CA -0.690 55.423 56.100 0.022 0.000 0.880 68 R CB 1.084 31.404 30.300 0.033 0.000 1.100 68 R HN 0.504 nan 8.270 nan 0.000 0.453 69 L N 3.744 124.997 121.223 0.050 0.000 2.280 69 L HA 0.414 4.754 4.340 -0.000 0.000 0.287 69 L C -0.562 176.456 176.870 0.246 0.000 1.023 69 L CA 0.256 55.176 54.840 0.133 0.000 0.819 69 L CB 1.457 43.614 42.059 0.163 0.000 1.212 69 L HN 0.805 nan 8.230 nan 0.000 0.420 70 S N 0.610 116.405 115.700 0.158 0.000 2.667 70 S HA 0.947 5.417 4.470 -0.000 0.000 0.292 70 S C -0.309 174.291 174.600 0.000 0.000 1.126 70 S CA -0.651 57.642 58.200 0.155 0.000 0.881 70 S CB 1.947 65.204 63.200 0.095 0.000 1.132 70 S HN 0.538 nan 8.310 nan 0.000 0.492 71 T N -1.017 113.533 114.554 -0.007 0.000 2.912 71 T HA 0.757 5.107 4.350 -0.000 0.000 0.288 71 T C 0.221 174.884 174.700 -0.062 0.000 1.030 71 T CA -0.536 61.486 62.100 -0.130 0.000 1.020 71 T CB 1.148 69.897 68.868 -0.198 0.000 1.056 71 T HN 0.994 nan 8.240 nan 0.000 0.480 72 T N -0.690 113.813 114.554 -0.085 0.000 2.881 72 T HA 0.464 4.814 4.350 -0.000 0.000 0.278 72 T C -1.840 172.835 174.700 -0.043 0.000 0.982 72 T CA -1.842 60.231 62.100 -0.046 0.000 0.989 72 T CB 0.500 69.342 68.868 -0.043 0.000 1.058 72 T HN 0.301 nan 8.240 nan 0.000 0.529 73 P HA -0.039 nan 4.420 nan 0.000 0.218 73 P C 0.946 178.231 177.300 -0.025 0.000 1.148 73 P CA 0.829 63.922 63.100 -0.013 0.000 0.822 73 P CB -0.042 31.656 31.700 -0.003 0.000 0.784 74 D N -0.990 119.389 120.400 -0.034 0.000 2.384 74 D HA -0.110 4.530 4.640 -0.000 0.000 0.222 74 D C 1.634 177.894 176.300 -0.067 0.000 0.976 74 D CA 0.483 54.461 54.000 -0.038 0.000 0.915 74 D CB -0.419 40.363 40.800 -0.030 0.000 0.896 74 D HN 0.163 nan 8.370 nan 0.000 0.523 75 I N 1.193 121.699 120.570 -0.107 0.000 2.530 75 I HA -0.244 3.926 4.170 -0.000 0.000 0.257 75 I C 2.043 178.076 176.117 -0.140 0.000 1.179 75 I CA 0.990 62.167 61.300 -0.205 0.000 1.440 75 I CB -0.237 37.605 38.000 -0.264 0.000 1.087 75 I HN -0.096 nan 8.210 nan 0.000 0.440 76 S N -0.843 114.828 115.700 -0.048 0.000 2.522 76 S HA -0.032 4.438 4.470 -0.000 0.000 0.227 76 S C 1.850 176.450 174.600 0.001 0.000 0.986 76 S CA 0.136 58.337 58.200 0.002 0.000 0.929 76 S CB -0.387 62.824 63.200 0.019 0.000 0.769 76 S HN 0.334 nan 8.310 nan 0.000 0.529 77 K N 1.217 121.606 120.400 -0.018 0.000 2.217 77 K HA 0.220 4.540 4.320 -0.000 0.000 0.202 77 K C 0.842 177.440 176.600 -0.002 0.000 1.051 77 K CA 0.112 56.394 56.287 -0.008 0.000 0.952 77 K CB -0.664 31.829 32.500 -0.011 0.000 0.736 77 K HN 0.471 nan 8.250 nan 0.000 0.453 78 L N 3.483 124.696 121.223 -0.017 0.000 2.483 78 L HA 0.018 4.358 4.340 -0.000 0.000 0.275 78 L C -1.819 175.082 176.870 0.052 0.000 1.220 78 L CA -1.498 53.347 54.840 0.008 0.000 0.833 78 L CB -0.240 41.800 42.059 -0.032 0.000 1.102 78 L HN 0.005 nan 8.230 nan 0.000 0.490 79 P HA -0.025 nan 4.420 nan 0.000 0.269 79 P C -0.743 176.608 177.300 0.085 0.000 1.209 79 P CA -0.159 62.970 63.100 0.048 0.000 0.776 79 P CB 0.710 32.424 31.700 0.023 0.000 0.876 80 Q N 1.152 120.985 119.800 0.055 0.000 2.219 80 Q HA 0.052 4.392 4.340 -0.000 0.000 0.209 80 Q C 0.124 176.122 176.000 -0.004 0.000 0.854 80 Q CA 0.486 56.324 55.803 0.059 0.000 0.960 80 Q CB 0.148 28.919 28.738 0.055 0.000 1.116 80 Q HN 0.598 nan 8.270 nan 0.000 0.500 81 D N -0.263 120.115 120.400 -0.037 0.000 2.440 81 D HA 0.094 4.734 4.640 -0.000 0.000 0.216 81 D C 0.239 176.437 176.300 -0.169 0.000 1.150 81 D CA -0.234 53.710 54.000 -0.095 0.000 0.832 81 D CB 0.345 41.097 40.800 -0.080 0.000 0.992 81 D HN 0.113 nan 8.370 nan 0.000 0.502 82 R N -1.510 118.900 120.500 -0.149 0.000 2.712 82 R HA 0.481 4.821 4.340 -0.000 0.000 0.272 82 R C -1.059 175.179 176.300 -0.103 0.000 1.032 82 R CA -0.947 55.019 56.100 -0.223 0.000 0.874 82 R CB 1.115 31.299 30.300 -0.193 0.000 1.256 82 R HN -0.186 nan 8.270 nan 0.000 0.468 83 E N 0.756 120.891 120.200 -0.108 0.000 2.371 83 E HA 0.323 4.673 4.350 -0.000 0.000 0.257 83 E C -0.596 176.208 176.600 0.340 0.000 1.134 83 E CA -0.376 56.125 56.400 0.168 0.000 0.919 83 E CB 1.334 31.225 29.700 0.318 0.000 1.025 83 E HN 0.417 nan 8.360 nan 0.000 0.438 84 S N 0.953 116.942 115.700 0.481 0.000 2.526 84 S HA 0.370 4.840 4.470 -0.000 0.000 0.293 84 S C -1.142 173.596 174.600 0.230 0.000 1.092 84 S CA -0.742 57.661 58.200 0.338 0.000 0.980 84 S CB 1.176 64.526 63.200 0.249 0.000 1.048 84 S HN 0.309 nan 8.310 nan 0.000 0.483 85 L N 3.252 124.426 121.223 -0.081 0.000 2.289 85 L HA 0.744 5.084 4.340 -0.000 0.000 0.285 85 L C -1.575 174.921 176.870 -0.622 0.000 1.049 85 L CA 0.183 54.776 54.840 -0.411 0.000 0.804 85 L CB -0.034 41.711 42.059 -0.524 0.000 1.195 85 L HN 0.611 nan 8.230 nan 0.000 0.428 86 F N 3.409 123.168 119.950 -0.319 0.000 2.650 86 F HA 0.569 5.096 4.527 -0.000 0.000 0.320 86 F C -1.145 174.409 175.800 -0.410 0.000 1.091 86 F CA -0.488 57.404 58.000 -0.181 0.000 0.962 86 F CB 1.738 40.693 39.000 -0.075 0.000 1.363 86 F HN 0.233 nan 8.300 nan 0.000 0.482 87 Y N 0.641 121.031 120.300 0.149 0.000 2.442 87 Y HA 0.466 5.016 4.550 0.000 0.000 0.344 87 Y C -1.092 174.831 175.900 0.037 0.000 0.976 87 Y CA -1.077 57.039 58.100 0.027 0.000 1.040 87 Y CB 1.998 40.443 38.460 -0.026 0.000 1.228 87 Y HN 0.400 nan 8.280 nan 0.000 0.451 88 F N 3.604 123.550 119.950 -0.006 0.000 2.427 88 F HA 0.585 5.112 4.527 0.000 0.000 0.346 88 F C -1.083 174.566 175.800 -0.251 0.000 1.120 88 F CA -0.868 57.061 58.000 -0.118 0.000 1.033 88 F CB 0.688 39.633 39.000 -0.091 0.000 1.126 88 F HN 0.490 nan 8.300 nan 0.000 0.462 89 N N 5.132 122.934 118.700 -1.496 0.000 2.284 89 N HA 0.610 5.350 4.740 -0.000 0.000 0.300 89 N C -2.008 172.550 175.510 -1.587 0.000 1.047 89 N CA -0.611 51.515 53.050 -1.540 0.000 0.821 89 N CB 2.104 39.350 38.487 -2.067 0.000 1.337 89 N HN 0.587 nan 8.380 nan 0.000 0.482 90 L N 1.453 122.115 121.223 -0.935 0.000 2.406 90 L HA 0.492 4.832 4.340 -0.000 0.000 0.270 90 L C -1.000 175.730 176.870 -0.233 0.000 0.982 90 L CA -0.418 54.139 54.840 -0.472 0.000 0.843 90 L CB 0.810 42.752 42.059 -0.195 0.000 1.225 90 L HN 0.525 nan 8.230 nan 0.000 0.412 91 R N 4.249 124.709 120.500 -0.067 0.000 2.534 91 R HA 0.493 4.833 4.340 -0.000 0.000 0.301 91 R C -0.819 175.555 176.300 0.122 0.000 0.961 91 R CA -0.487 55.665 56.100 0.087 0.000 0.871 91 R CB 1.471 31.937 30.300 0.277 0.000 1.170 91 R HN 0.814 nan 8.270 nan 0.000 0.446 92 E N 4.999 125.270 120.200 0.118 0.000 2.283 92 E HA 0.325 4.675 4.350 -0.000 0.000 0.267 92 E C -0.695 176.003 176.600 0.163 0.000 1.045 92 E CA -0.691 55.808 56.400 0.165 0.000 0.884 92 E CB 1.401 31.226 29.700 0.208 0.000 1.106 92 E HN 0.472 nan 8.360 nan 0.000 0.408 93 I N 2.706 123.367 120.570 0.153 0.000 2.448 93 I HA 0.268 4.438 4.170 -0.000 0.000 0.281 93 I C -2.257 173.834 176.117 -0.043 0.000 1.027 93 I CA -2.576 58.761 61.300 0.063 0.000 1.111 93 I CB 1.835 39.855 38.000 0.034 0.000 1.236 93 I HN 0.422 nan 8.210 nan 0.000 0.452 94 P HA 0.221 nan 4.420 nan 0.000 0.274 94 P C -2.547 174.512 177.300 -0.401 0.000 1.231 94 P CA -1.283 61.502 63.100 -0.525 0.000 0.790 94 P CB -0.020 31.566 31.700 -0.189 0.000 0.951 95 P HA 0.107 nan 4.420 nan 0.000 0.271 95 P C 0.211 177.414 177.300 -0.161 0.000 1.218 95 P CA 0.034 62.977 63.100 -0.262 0.000 0.780 95 P CB 0.227 31.777 31.700 -0.249 0.000 0.901 96 R N 1.819 122.259 120.500 -0.100 0.000 2.698 96 R HA 0.171 4.511 4.340 -0.000 0.000 0.266 96 R C 0.759 177.026 176.300 -0.054 0.000 1.026 96 R CA 0.098 56.160 56.100 -0.064 0.000 1.102 96 R CB -1.164 29.109 30.300 -0.045 0.000 0.978 96 R HN 0.670 nan 8.270 nan 0.000 0.436 97 S N -0.102 115.576 115.700 -0.037 0.000 2.601 97 S HA 0.150 4.620 4.470 -0.000 0.000 0.271 97 S C 0.773 175.363 174.600 -0.017 0.000 1.305 97 S CA -0.387 57.799 58.200 -0.024 0.000 1.022 97 S CB 0.797 63.989 63.200 -0.013 0.000 0.940 97 S HN 0.732 nan 8.310 nan 0.000 0.525 98 E N 1.997 122.190 120.200 -0.011 0.000 2.086 98 E HA 0.021 4.371 4.350 -0.000 0.000 0.190 98 E C 0.898 177.496 176.600 -0.004 0.000 0.975 98 E CA 0.628 57.024 56.400 -0.007 0.000 0.813 98 E CB -0.477 29.221 29.700 -0.003 0.000 0.768 98 E HN 0.742 nan 8.360 nan 0.000 0.457 99 K N 1.436 121.835 120.400 -0.002 0.000 2.401 99 K HA 0.334 4.654 4.320 -0.000 0.000 0.278 99 K C 0.967 177.566 176.600 -0.001 0.000 1.018 99 K CA 0.596 56.883 56.287 0.000 0.000 0.981 99 K CB 0.187 32.689 32.500 0.003 0.000 0.933 99 K HN 0.113 nan 8.250 nan 0.000 0.477 100 A N 2.544 125.364 122.820 -0.001 0.000 1.827 100 A HA -0.090 4.230 4.320 -0.000 0.000 0.215 100 A C 0.870 178.453 177.584 -0.001 0.000 1.212 100 A CA 1.327 53.363 52.037 -0.002 0.000 0.624 100 A CB -0.312 18.687 19.000 -0.001 0.000 0.853 100 A HN 0.850 nan 8.150 nan 0.000 0.450 101 N N -0.152 118.548 118.700 0.000 0.000 2.448 101 N HA 0.408 5.148 4.740 -0.000 0.000 0.250 101 N C -0.917 174.594 175.510 0.002 0.000 1.136 101 N CA 0.242 53.293 53.050 0.001 0.000 0.953 101 N CB 1.233 39.721 38.487 0.001 0.000 1.251 101 N HN 0.231 nan 8.380 nan 0.000 0.502 102 V N 2.638 122.553 119.914 0.002 0.000 3.159 102 V HA 0.521 4.641 4.120 -0.000 0.000 0.308 102 V C -1.503 174.594 176.094 0.005 0.000 1.190 102 V CA -0.972 61.331 62.300 0.004 0.000 1.037 102 V CB 3.111 34.937 31.823 0.004 0.000 1.060 102 V HN 0.446 nan 8.190 nan 0.000 0.437 103 L N 3.850 125.078 121.223 0.008 0.000 2.381 103 L HA 0.647 4.987 4.340 -0.000 0.000 0.274 103 L C -0.969 175.910 176.870 0.016 0.000 0.988 103 L CA -0.301 54.545 54.840 0.010 0.000 0.824 103 L CB 1.806 43.872 42.059 0.011 0.000 1.263 103 L HN 0.848 nan 8.230 nan 0.000 0.410 104 Q N 4.285 124.095 119.800 0.017 0.000 2.348 104 Q HA 0.573 4.913 4.340 -0.000 0.000 0.271 104 Q C -1.072 174.950 176.000 0.035 0.000 1.067 104 Q CA -0.961 54.858 55.803 0.027 0.000 0.839 104 Q CB 3.329 32.080 28.738 0.021 0.000 1.354 104 Q HN 0.483 nan 8.270 nan 0.000 0.447 105 I N 1.300 121.901 120.570 0.051 0.000 2.412 105 I HA 0.544 4.714 4.170 -0.000 0.000 0.296 105 I C -0.542 175.623 176.117 0.080 0.000 0.987 105 I CA -0.558 60.775 61.300 0.055 0.000 1.180 105 I CB 1.382 39.411 38.000 0.048 0.000 1.340 105 I HN 0.643 nan 8.210 nan 0.000 0.455 106 A N 7.452 130.317 122.820 0.074 0.000 2.340 106 A HA 0.498 4.818 4.320 -0.000 0.000 0.297 106 A C -0.562 177.069 177.584 0.078 0.000 1.195 106 A CA -0.523 51.572 52.037 0.097 0.000 0.769 106 A CB 1.012 20.065 19.000 0.089 0.000 1.163 106 A HN 0.745 nan 8.150 nan 0.000 0.472 107 L N 2.012 123.279 121.223 0.073 0.000 2.456 107 L HA 0.291 4.631 4.340 -0.000 0.000 0.272 107 L C 0.100 176.996 176.870 0.043 0.000 1.189 107 L CA 0.272 55.139 54.840 0.045 0.000 0.846 107 L CB 1.088 43.160 42.059 0.022 0.000 1.111 107 L HN 0.888 nan 8.230 nan 0.000 0.475 108 Q N 2.903 122.718 119.800 0.025 0.000 2.292 108 Q HA 0.345 4.684 4.340 -0.000 0.000 0.270 108 Q C -1.568 174.409 176.000 -0.038 0.000 1.024 108 Q CA -0.606 55.197 55.803 -0.000 0.000 0.768 108 Q CB 1.964 30.727 28.738 0.041 0.000 1.250 108 Q HN 0.646 nan 8.270 nan 0.000 0.447 109 T N 4.123 118.625 114.554 -0.087 0.000 2.771 109 T HA 0.391 4.741 4.350 -0.000 0.000 0.281 109 T C -0.914 173.699 174.700 -0.145 0.000 0.982 109 T CA -0.515 61.541 62.100 -0.073 0.000 0.978 109 T CB 1.060 69.909 68.868 -0.032 0.000 0.930 109 T HN 0.352 nan 8.240 nan 0.000 0.447 110 K N 4.647 124.997 120.400 -0.082 0.000 2.413 110 K HA 0.605 4.925 4.320 -0.000 0.000 0.257 110 K C -0.797 175.827 176.600 0.040 0.000 0.946 110 K CA -0.712 55.526 56.287 -0.082 0.000 0.823 110 K CB 0.864 33.321 32.500 -0.071 0.000 1.109 110 K HN 0.743 nan 8.250 nan 0.000 0.427 111 I N -0.211 120.410 120.570 0.085 0.000 3.002 111 I HA 0.520 4.690 4.170 -0.000 0.000 0.310 111 I C -0.844 175.290 176.117 0.029 0.000 1.087 111 I CA -1.299 60.058 61.300 0.095 0.000 1.017 111 I CB 1.911 39.972 38.000 0.102 0.000 1.226 111 I HN 0.333 nan 8.210 nan 0.000 0.443 112 K N 2.363 122.661 120.400 -0.170 0.000 2.218 112 K HA 0.488 4.808 4.320 -0.000 0.000 0.276 112 K C -1.087 175.141 176.600 -0.620 0.000 1.022 112 K CA -0.534 55.373 56.287 -0.634 0.000 0.946 112 K CB 1.428 33.409 32.500 -0.866 0.000 1.000 112 K HN 0.418 nan 8.250 nan 0.000 0.468 113 L N 4.581 125.430 121.223 -0.622 0.000 2.345 113 L HA 0.395 4.735 4.340 -0.000 0.000 0.274 113 L C -1.617 175.086 176.870 -0.278 0.000 0.999 113 L CA -0.271 54.397 54.840 -0.286 0.000 0.849 113 L CB 0.350 42.410 42.059 0.002 0.000 1.220 113 L HN 0.432 nan 8.230 nan 0.000 0.422 114 F N 5.028 125.031 119.950 0.087 0.000 2.404 114 F HA 0.272 4.799 4.527 0.000 0.000 0.358 114 F C -0.297 175.656 175.800 0.255 0.000 1.120 114 F CA -0.401 57.677 58.000 0.130 0.000 1.144 114 F CB 0.634 39.697 39.000 0.105 0.000 1.133 114 F HN 0.434 nan 8.300 nan 0.000 0.495 115 Y N 5.121 125.666 120.300 0.407 0.000 2.486 115 Y HA 0.307 4.857 4.550 0.000 0.000 0.348 115 Y C 0.036 176.113 175.900 0.295 0.000 1.000 115 Y CA -0.741 57.557 58.100 0.330 0.000 1.253 115 Y CB 0.257 38.903 38.460 0.310 0.000 1.140 115 Y HN 0.471 nan 8.280 nan 0.000 0.526 116 R N 8.820 129.147 120.500 -0.287 0.000 2.278 116 R HA 0.345 4.685 4.340 -0.000 0.000 0.322 116 R C -2.700 173.347 176.300 -0.422 0.000 1.058 116 R CA -2.091 53.880 56.100 -0.215 0.000 0.991 116 R CB 0.630 30.912 30.300 -0.031 0.000 1.140 116 R HN 0.509 nan 8.270 nan 0.000 0.518 117 P HA -0.106 nan 4.420 nan 0.000 0.266 117 P C 0.192 177.430 177.300 -0.102 0.000 1.186 117 P CA 0.366 63.341 63.100 -0.210 0.000 0.767 117 P CB 0.807 32.502 31.700 -0.009 0.000 0.820 118 A N 4.119 126.920 122.820 -0.032 0.000 1.917 118 A HA -0.253 4.067 4.320 -0.000 0.000 0.219 118 A C 2.138 179.717 177.584 -0.009 0.000 1.182 118 A CA 2.366 54.399 52.037 -0.007 0.000 0.633 118 A CB -1.769 17.247 19.000 0.026 0.000 0.819 118 A HN 0.575 nan 8.150 nan 0.000 0.448 119 A N -0.146 122.669 122.820 -0.008 0.000 2.131 119 A HA 0.003 4.323 4.320 -0.000 0.000 0.220 119 A C 1.663 179.228 177.584 -0.031 0.000 1.158 119 A CA 1.430 53.457 52.037 -0.015 0.000 0.665 119 A CB -0.774 18.216 19.000 -0.016 0.000 0.795 119 A HN 1.207 nan 8.150 nan 0.000 0.460 120 I N -4.370 116.174 120.570 -0.044 0.000 3.707 120 I HA 0.358 4.528 4.170 -0.000 0.000 0.330 120 I C 0.152 176.294 176.117 0.042 0.000 1.572 120 I CA -0.679 60.601 61.300 -0.034 0.000 1.104 120 I CB 0.008 37.897 38.000 -0.185 0.000 1.240 120 I HN -0.044 nan 8.210 nan 0.000 0.475 121 K N 2.698 123.104 120.400 0.011 0.000 2.527 121 K HA 0.095 4.415 4.320 -0.000 0.000 0.278 121 K C 0.241 176.848 176.600 0.013 0.000 0.981 121 K CA 0.859 57.150 56.287 0.006 0.000 1.009 121 K CB 0.561 33.062 32.500 0.002 0.000 0.895 121 K HN 0.556 nan 8.250 nan 0.000 0.493 122 T N 1.159 115.708 114.554 -0.009 0.000 2.932 122 T HA 0.389 4.739 4.350 -0.000 0.000 0.289 122 T C -0.114 174.615 174.700 0.048 0.000 1.039 122 T CA -1.066 61.035 62.100 0.002 0.000 1.024 122 T CB 1.534 70.364 68.868 -0.064 0.000 1.090 122 T HN 0.607 nan 8.240 nan 0.000 0.496 123 R N 1.356 121.899 120.500 0.072 0.000 2.531 123 R HA 0.322 4.662 4.340 -0.000 0.000 0.273 123 R C -1.546 174.814 176.300 0.099 0.000 1.070 123 R CA -1.860 54.282 56.100 0.069 0.000 1.112 123 R CB 0.264 30.599 30.300 0.058 0.000 1.049 123 R HN 0.449 nan 8.270 nan 0.000 0.508 124 P HA -0.243 nan 4.420 nan 0.000 0.222 124 P C -0.143 177.261 177.300 0.174 0.000 1.157 124 P CA 1.627 64.799 63.100 0.119 0.000 0.905 124 P CB 0.207 31.939 31.700 0.053 0.000 0.792 125 N N -1.592 117.173 118.700 0.109 0.000 2.299 125 N HA 0.042 4.782 4.740 -0.000 0.000 0.246 125 N C -0.092 175.443 175.510 0.042 0.000 1.254 125 N CA -0.079 53.032 53.050 0.102 0.000 0.879 125 N CB 0.259 38.777 38.487 0.051 0.000 1.214 125 N HN 0.323 nan 8.380 nan 0.000 0.510 126 E N 1.030 121.266 120.200 0.059 0.000 2.414 126 E HA 0.113 4.463 4.350 -0.000 0.000 0.263 126 E C -0.733 175.807 176.600 -0.100 0.000 1.000 126 E CA 0.132 56.560 56.400 0.047 0.000 0.914 126 E CB 0.795 30.583 29.700 0.147 0.000 0.948 126 E HN -0.185 nan 8.360 nan 0.000 0.444 127 V N 6.640 126.474 119.914 -0.134 0.000 2.444 127 V HA 0.175 4.295 4.120 -0.000 0.000 0.294 127 V C -0.198 175.758 176.094 -0.230 0.000 1.022 127 V CA -0.508 61.576 62.300 -0.360 0.000 0.850 127 V CB 0.836 32.523 31.823 -0.228 0.000 0.992 127 V HN 0.928 nan 8.190 nan 0.000 0.426 128 W N 2.547 123.732 121.300 -0.190 0.000 2.940 128 W HA 0.297 4.957 4.660 -0.000 0.000 0.297 128 W C 1.199 177.611 176.519 -0.178 0.000 1.149 128 W CA -0.268 56.986 57.345 -0.151 0.000 1.564 128 W CB -0.230 29.145 29.460 -0.141 0.000 1.010 128 W HN 0.455 nan 8.180 nan 0.000 0.578 129 Q N 1.986 121.394 119.800 -0.652 0.000 2.364 129 Q HA -0.163 4.177 4.340 -0.000 0.000 0.209 129 Q C 1.656 177.467 176.000 -0.314 0.000 0.977 129 Q CA 1.876 57.330 55.803 -0.583 0.000 0.885 129 Q CB -0.627 27.249 28.738 -1.437 0.000 0.941 129 Q HN 0.476 nan 8.270 nan 0.000 0.464 130 D N -0.225 120.027 120.400 -0.246 0.000 2.392 130 D HA -0.183 4.457 4.640 -0.000 0.000 0.228 130 D C 1.064 177.293 176.300 -0.118 0.000 1.003 130 D CA 0.566 54.455 54.000 -0.186 0.000 0.917 130 D CB 0.022 40.730 40.800 -0.152 0.000 0.890 130 D HN 0.311 nan 8.370 nan 0.000 0.532 131 Q N -0.319 119.453 119.800 -0.046 0.000 2.392 131 Q HA 0.228 4.568 4.340 -0.000 0.000 0.203 131 Q C 0.651 176.687 176.000 0.060 0.000 0.917 131 Q CA -0.260 55.555 55.803 0.020 0.000 0.939 131 Q CB 0.440 29.219 28.738 0.069 0.000 1.063 131 Q HN 0.326 nan 8.270 nan 0.000 0.516 132 L N 1.114 122.381 121.223 0.073 0.000 2.506 132 L HA 0.045 4.385 4.340 -0.000 0.000 0.281 132 L C 0.049 177.085 176.870 0.276 0.000 1.228 132 L CA 0.601 55.541 54.840 0.167 0.000 0.850 132 L CB 0.319 42.515 42.059 0.228 0.000 1.110 132 L HN 0.146 nan 8.230 nan 0.000 0.496 133 I N 2.539 123.238 120.570 0.215 0.000 2.608 133 I HA 0.314 4.484 4.170 -0.000 0.000 0.295 133 I C -1.020 175.155 176.117 0.097 0.000 1.049 133 I CA -0.786 60.632 61.300 0.197 0.000 1.063 133 I CB 2.406 40.479 38.000 0.121 0.000 1.248 133 I HN 0.268 nan 8.210 nan 0.000 0.424 134 L N 5.210 126.454 121.223 0.036 0.000 2.333 134 L HA 0.419 4.759 4.340 -0.000 0.000 0.280 134 L C -0.723 176.199 176.870 0.087 0.000 1.004 134 L CA -0.371 54.467 54.840 -0.004 0.000 0.820 134 L CB 1.188 43.118 42.059 -0.215 0.000 1.247 134 L HN 0.441 nan 8.230 nan 0.000 0.416 135 N N 2.517 121.274 118.700 0.096 0.000 2.417 135 N HA 0.315 5.055 4.740 -0.000 0.000 0.274 135 N C -0.661 174.833 175.510 -0.027 0.000 0.987 135 N CA -0.794 52.280 53.050 0.040 0.000 0.912 135 N CB 1.520 40.021 38.487 0.025 0.000 1.177 135 N HN 0.226 nan 8.380 nan 0.000 0.490 136 K N 2.112 122.443 120.400 -0.116 0.000 2.350 136 K HA 0.285 4.605 4.320 -0.000 0.000 0.279 136 K C -0.553 175.920 176.600 -0.211 0.000 1.027 136 K CA -0.090 56.004 56.287 -0.323 0.000 0.969 136 K CB 0.473 32.792 32.500 -0.302 0.000 0.954 136 K HN 0.459 nan 8.250 nan 0.000 0.474 137 V N -0.562 119.206 119.914 -0.243 0.000 3.130 137 V HA 0.433 4.553 4.120 -0.000 0.000 0.310 137 V C -0.059 175.949 176.094 -0.144 0.000 1.158 137 V CA -1.125 61.091 62.300 -0.139 0.000 1.029 137 V CB 1.655 33.431 31.823 -0.079 0.000 1.057 137 V HN 0.715 nan 8.190 nan 0.000 0.436 138 S N 1.568 117.212 115.700 -0.093 0.000 2.596 138 S HA 0.389 4.859 4.470 -0.000 0.000 0.298 138 S C 1.490 176.045 174.600 -0.074 0.000 1.255 138 S CA 1.365 59.518 58.200 -0.079 0.000 1.083 138 S CB -0.739 62.430 63.200 -0.051 0.000 0.837 138 S HN 2.919 nan 8.310 nan 0.000 0.499 139 G N 3.059 111.809 108.800 -0.083 0.000 2.179 139 G HA2 -0.013 3.947 3.960 -0.000 0.000 0.260 139 G HA3 -0.013 3.947 3.960 -0.000 0.000 0.260 139 G C 0.844 175.715 174.900 -0.049 0.000 0.977 139 G CA 0.276 45.341 45.100 -0.058 0.000 0.641 139 G HN 1.814 nan 8.290 nan 0.000 0.533 140 G N -1.704 107.031 108.800 -0.110 0.000 2.452 140 G HA2 0.562 4.522 3.960 -0.000 0.000 0.224 140 G HA3 0.562 4.522 3.960 -0.000 0.000 0.224 140 G C -1.465 173.288 174.900 -0.245 0.000 1.208 140 G CA -0.057 45.014 45.100 -0.049 0.000 0.946 140 G HN 0.780 nan 8.290 nan 0.000 0.481 141 Y N -0.274 120.037 120.300 0.019 0.000 2.499 141 Y HA 0.790 5.340 4.550 -0.000 0.000 0.347 141 Y C 0.323 176.234 175.900 0.019 0.000 0.987 141 Y CA -0.784 57.322 58.100 0.010 0.000 1.044 141 Y CB 2.351 40.815 38.460 0.008 0.000 1.245 141 Y HN 0.596 nan 8.280 nan 0.000 0.461 142 R N 2.945 123.532 120.500 0.144 0.000 2.246 142 R HA 0.579 4.919 4.340 -0.000 0.000 0.332 142 R C -1.617 174.748 176.300 0.109 0.000 0.974 142 R CA -0.196 55.964 56.100 0.099 0.000 0.837 142 R CB 0.121 30.452 30.300 0.051 0.000 1.145 142 R HN 0.719 nan 8.270 nan 0.000 0.467 143 I N 3.956 124.593 120.570 0.111 0.000 2.337 143 I HA 0.146 4.316 4.170 -0.000 0.000 0.291 143 I C 0.237 176.402 176.117 0.080 0.000 1.046 143 I CA 0.006 61.360 61.300 0.090 0.000 1.324 143 I CB 1.156 39.221 38.000 0.107 0.000 1.409 143 I HN 0.511 nan 8.210 nan 0.000 0.494 144 E N 5.147 125.392 120.200 0.074 0.000 2.175 144 E HA 0.209 4.559 4.350 -0.000 0.000 0.278 144 E C -0.595 176.048 176.600 0.072 0.000 0.969 144 E CA -0.626 55.813 56.400 0.065 0.000 0.796 144 E CB 1.659 31.393 29.700 0.058 0.000 1.104 144 E HN 0.391 nan 8.360 nan 0.000 0.395 145 N N 3.981 122.714 118.700 0.055 0.000 2.776 145 N HA 0.167 4.907 4.740 -0.000 0.000 0.245 145 N C -2.208 173.317 175.510 0.025 0.000 1.121 145 N CA -2.172 50.910 53.050 0.054 0.000 0.852 145 N CB 0.972 39.490 38.487 0.053 0.000 1.142 145 N HN 0.187 nan 8.380 nan 0.000 0.514 146 P HA 0.032 nan 4.420 nan 0.000 0.249 146 P C -0.024 177.270 177.300 -0.009 0.000 1.241 146 P CA 0.243 63.348 63.100 0.008 0.000 0.781 146 P CB -0.143 31.571 31.700 0.023 0.000 1.088 147 T N -3.235 111.323 114.554 0.006 0.000 2.862 147 T HA 0.404 4.754 4.350 -0.000 0.000 0.276 147 T C -2.163 172.414 174.700 -0.206 0.000 0.974 147 T CA -2.006 60.079 62.100 -0.025 0.000 0.966 147 T CB 1.187 70.148 68.868 0.155 0.000 1.072 147 T HN -0.269 nan 8.240 nan 0.000 0.538 148 P HA 0.204 nan 4.420 nan 0.000 0.249 148 P C -0.846 175.900 177.300 -0.923 0.000 1.229 148 P CA 0.263 62.929 63.100 -0.724 0.000 0.788 148 P CB -0.217 30.947 31.700 -0.894 0.000 1.072 149 Y N -2.367 117.696 120.300 -0.395 0.000 2.567 149 Y HA 0.446 4.996 4.550 -0.000 0.000 0.333 149 Y C 0.523 176.272 175.900 -0.252 0.000 1.106 149 Y CA -1.499 56.360 58.100 -0.402 0.000 1.157 149 Y CB 0.276 38.283 38.460 -0.755 0.000 1.277 149 Y HN -0.229 nan 8.280 nan 0.000 0.490 150 Y N 0.413 120.692 120.300 -0.036 0.000 2.359 150 Y HA 0.429 4.979 4.550 0.000 0.000 0.330 150 Y C -0.174 175.747 175.900 0.035 0.000 1.143 150 Y CA -0.368 57.738 58.100 0.010 0.000 1.318 150 Y CB 0.670 39.174 38.460 0.074 0.000 1.234 150 Y HN 0.174 nan 8.280 nan 0.000 0.522 151 V N 3.141 123.193 119.914 0.230 0.000 2.444 151 V HA 0.301 4.421 4.120 -0.000 0.000 0.294 151 V C -0.368 175.855 176.094 0.214 0.000 1.022 151 V CA -0.934 61.476 62.300 0.183 0.000 0.850 151 V CB 1.848 33.741 31.823 0.117 0.000 0.992 151 V HN 0.766 nan 8.190 nan 0.000 0.426 152 T N 4.669 119.359 114.554 0.227 0.000 2.781 152 T HA 0.440 4.790 4.350 -0.000 0.000 0.305 152 T C -0.134 174.718 174.700 0.253 0.000 1.001 152 T CA -0.230 62.020 62.100 0.251 0.000 0.950 152 T CB 1.040 70.063 68.868 0.259 0.000 0.955 152 T HN 0.350 nan 8.240 nan 0.000 0.471 153 V N 5.900 125.967 119.914 0.255 0.000 2.407 153 V HA 0.350 4.470 4.120 -0.000 0.000 0.278 153 V C 1.201 177.470 176.094 0.291 0.000 1.037 153 V CA -0.428 62.016 62.300 0.239 0.000 0.900 153 V CB 0.960 32.921 31.823 0.229 0.000 0.983 153 V HN 0.920 nan 8.190 nan 0.000 0.459 154 I N 1.276 121.918 120.570 0.121 0.000 4.154 154 I HA 0.714 4.884 4.170 -0.000 0.000 0.334 154 I C 0.663 176.700 176.117 -0.133 0.000 1.371 154 I CA 0.018 61.409 61.300 0.151 0.000 1.110 154 I CB 0.809 38.870 38.000 0.101 0.000 1.085 154 I HN 0.623 nan 8.210 nan 0.000 0.398 155 G N 1.899 110.294 108.800 -0.675 0.000 2.702 155 G HA2 0.586 4.546 3.960 -0.000 0.000 0.296 155 G HA3 0.586 4.546 3.960 -0.000 0.000 0.296 155 G C -2.313 172.049 174.900 -0.898 0.000 1.463 155 G CA -0.512 44.055 45.100 -0.889 0.000 0.890 155 G HN 0.070 nan 8.290 nan 0.000 0.534 156 L N 1.258 122.007 121.223 -0.790 0.000 2.562 156 L HA 0.881 5.221 4.340 -0.000 0.000 0.266 156 L C 0.022 176.710 176.870 -0.303 0.000 0.949 156 L CA 0.415 54.991 54.840 -0.440 0.000 0.879 156 L CB 1.712 43.566 42.059 -0.341 0.000 1.278 156 L HN 1.322 nan 8.230 nan 0.000 0.404 157 G N 1.665 110.206 108.800 -0.432 0.000 2.721 157 G HA2 0.479 4.439 3.960 -0.000 0.000 0.296 157 G HA3 0.479 4.439 3.960 -0.000 0.000 0.296 157 G C 0.061 174.325 174.900 -1.060 0.000 1.383 157 G CA -0.135 44.487 45.100 -0.797 0.000 0.788 157 G HN 0.792 nan 8.290 nan 0.000 0.500 158 G N -0.769 107.383 108.800 -1.080 0.000 2.683 158 G HA2 0.382 4.342 3.960 -0.000 0.000 0.213 158 G HA3 0.382 4.342 3.960 -0.000 0.000 0.213 158 G C 0.719 175.611 174.900 -0.013 0.000 1.142 158 G CA 1.398 46.267 45.100 -0.386 0.000 0.793 158 G HN 1.453 nan 8.290 nan 0.000 0.534 159 S N -1.304 114.257 115.700 -0.232 0.000 2.569 159 S HA 0.418 4.888 4.470 -0.000 0.000 0.280 159 S C 0.560 174.695 174.600 -0.774 0.000 1.111 159 S CA -0.144 57.720 58.200 -0.559 0.000 0.887 159 S CB 2.480 65.489 63.200 -0.319 0.000 1.095 159 S HN 0.145 nan 8.310 nan 0.000 0.476 160 E N 1.434 120.897 120.200 -1.229 0.000 2.114 160 E HA -0.250 4.100 4.350 -0.000 0.000 0.199 160 E C 2.133 178.536 176.600 -0.329 0.000 1.008 160 E CA 2.095 58.095 56.400 -0.666 0.000 0.810 160 E CB -0.555 28.846 29.700 -0.497 0.000 0.739 160 E HN 0.802 nan 8.360 nan 0.000 0.456 161 K N 0.973 121.199 120.400 -0.289 0.000 2.097 161 K HA -0.202 4.118 4.320 -0.000 0.000 0.206 161 K C 1.913 178.422 176.600 -0.151 0.000 1.049 161 K CA 1.698 57.879 56.287 -0.178 0.000 0.933 161 K CB -0.930 31.484 32.500 -0.143 0.000 0.717 161 K HN 0.446 nan 8.250 nan 0.000 0.442 162 Q N -0.808 118.884 119.800 -0.179 0.000 2.119 162 Q HA -0.010 4.330 4.340 -0.000 0.000 0.201 162 Q C 2.400 178.314 176.000 -0.143 0.000 0.972 162 Q CA 1.227 56.946 55.803 -0.140 0.000 0.847 162 Q CB -0.261 28.377 28.738 -0.165 0.000 0.903 162 Q HN 0.590 nan 8.270 nan 0.000 0.433 163 A N 0.912 123.625 122.820 -0.179 0.000 1.902 163 A HA -0.228 4.092 4.320 -0.000 0.000 0.217 163 A C 1.784 179.283 177.584 -0.143 0.000 1.181 163 A CA 1.672 53.606 52.037 -0.172 0.000 0.623 163 A CB -0.470 18.460 19.000 -0.116 0.000 0.818 163 A HN 0.503 nan 8.150 nan 0.000 0.443 164 E N -1.157 118.971 120.200 -0.120 0.000 2.028 164 E HA -0.086 4.264 4.350 -0.000 0.000 0.191 164 E C 2.112 178.677 176.600 -0.059 0.000 0.988 164 E CA 1.425 57.770 56.400 -0.092 0.000 0.799 164 E CB -0.073 29.572 29.700 -0.093 0.000 0.755 164 E HN 0.744 nan 8.360 nan 0.000 0.447 165 E N 0.990 121.159 120.200 -0.052 0.000 2.489 165 E HA 0.203 4.553 4.350 -0.000 0.000 0.204 165 E C 0.736 177.338 176.600 0.002 0.000 1.006 165 E CA 0.358 56.746 56.400 -0.021 0.000 0.936 165 E CB 0.375 30.060 29.700 -0.025 0.000 1.002 165 E HN 0.241 nan 8.360 nan 0.000 0.488 166 G N 0.401 109.199 108.800 -0.004 0.000 2.491 166 G HA2 0.310 4.270 3.960 -0.000 0.000 0.242 166 G HA3 0.310 4.270 3.960 -0.000 0.000 0.242 166 G C 0.000 174.959 174.900 0.098 0.000 1.266 166 G CA -0.027 45.094 45.100 0.036 0.000 0.844 166 G HN 0.403 nan 8.290 nan 0.000 0.571 167 E N 0.108 120.375 120.200 0.110 0.000 2.465 167 E HA 0.274 4.624 4.350 -0.000 0.000 0.260 167 E C -1.057 175.686 176.600 0.239 0.000 0.980 167 E CA 0.131 56.611 56.400 0.133 0.000 0.927 167 E CB 0.230 29.986 29.700 0.094 0.000 0.934 167 E HN 0.290 nan 8.360 nan 0.000 0.459 168 F N 2.920 122.891 119.950 0.037 0.000 2.654 168 F HA 0.149 4.676 4.527 0.000 0.000 0.314 168 F C -1.376 174.451 175.800 0.046 0.000 1.116 168 F CA -0.783 57.244 58.000 0.045 0.000 1.017 168 F CB 1.492 40.517 39.000 0.040 0.000 1.285 168 F HN 0.434 nan 8.300 nan 0.000 0.448 169 E N 4.413 124.274 120.200 -0.564 0.000 2.105 169 E HA 0.285 4.635 4.350 -0.000 0.000 0.285 169 E C -0.364 176.021 176.600 -0.357 0.000 1.055 169 E CA -0.488 55.714 56.400 -0.330 0.000 0.843 169 E CB 0.892 30.422 29.700 -0.283 0.000 1.067 169 E HN 0.681 nan 8.360 nan 0.000 0.398 170 T N 1.117 115.698 114.554 0.044 0.000 2.946 170 T HA 0.163 4.513 4.350 -0.000 0.000 0.311 170 T C 0.008 174.787 174.700 0.132 0.000 1.063 170 T CA -0.717 61.519 62.100 0.226 0.000 1.139 170 T CB 1.275 70.276 68.868 0.222 0.000 0.994 170 T HN 0.237 nan 8.240 nan 0.000 0.547 171 V N 4.407 124.451 119.914 0.217 0.000 2.841 171 V HA 0.679 4.799 4.120 -0.000 0.000 0.310 171 V C -0.865 175.357 176.094 0.212 0.000 1.090 171 V CA -1.370 61.029 62.300 0.166 0.000 0.930 171 V CB 2.184 34.082 31.823 0.125 0.000 1.014 171 V HN 1.151 nan 8.190 nan 0.000 0.425 172 M N 6.760 126.481 119.600 0.202 0.000 2.227 172 M HA 0.593 5.073 4.480 -0.000 0.000 0.335 172 M C -1.841 174.599 176.300 0.233 0.000 1.053 172 M CA -0.606 54.840 55.300 0.243 0.000 0.973 172 M CB 1.354 34.122 32.600 0.280 0.000 1.623 172 M HN 0.637 nan 8.290 nan 0.000 0.434 173 L N 4.066 125.419 121.223 0.216 0.000 2.264 173 L HA 0.406 4.746 4.340 -0.000 0.000 0.289 173 L C 0.311 177.251 176.870 0.117 0.000 1.044 173 L CA -0.548 54.383 54.840 0.151 0.000 0.807 173 L CB 1.502 43.630 42.059 0.114 0.000 1.192 173 L HN 0.755 nan 8.230 nan 0.000 0.425 174 S N 3.713 119.443 115.700 0.049 0.000 2.596 174 S HA 0.211 4.681 4.470 -0.000 0.000 0.260 174 S C -2.231 172.190 174.600 -0.298 0.000 1.336 174 S CA -0.840 57.230 58.200 -0.215 0.000 0.993 174 S CB 0.452 63.588 63.200 -0.107 0.000 0.923 174 S HN 0.408 nan 8.310 nan 0.000 0.567 175 P HA 0.096 nan 4.420 nan 0.000 0.265 175 P C -0.361 176.818 177.300 -0.200 0.000 1.193 175 P CA 0.272 63.164 63.100 -0.347 0.000 0.765 175 P CB 0.137 31.582 31.700 -0.425 0.000 0.823 176 R N -0.399 120.018 120.500 -0.137 0.000 3.333 176 R HA -0.133 4.207 4.340 -0.000 0.000 0.256 176 R C 0.145 176.411 176.300 -0.057 0.000 1.010 176 R CA 0.822 56.871 56.100 -0.084 0.000 0.680 176 R CB -2.535 27.710 30.300 -0.091 0.000 1.102 176 R HN 0.726 nan 8.270 nan 0.000 0.440 177 S N -0.983 114.693 115.700 -0.040 0.000 2.806 177 S HA 0.739 5.209 4.470 -0.000 0.000 0.306 177 S C -0.578 174.030 174.600 0.015 0.000 1.167 177 S CA -0.822 57.370 58.200 -0.013 0.000 0.847 177 S CB 2.953 66.144 63.200 -0.015 0.000 1.216 177 S HN 0.371 nan 8.310 nan 0.000 0.532 178 E N -0.533 119.684 120.200 0.029 0.000 2.449 178 E HA 0.680 5.030 4.350 -0.000 0.000 0.278 178 E C -1.504 175.130 176.600 0.056 0.000 0.992 178 E CA -0.982 55.445 56.400 0.046 0.000 0.807 178 E CB 1.601 31.325 29.700 0.040 0.000 1.350 178 E HN 0.686 nan 8.360 nan 0.000 0.462 179 Q N 0.329 120.171 119.800 0.071 0.000 2.320 179 Q HA 0.328 4.668 4.340 -0.000 0.000 0.272 179 Q C -1.727 174.323 176.000 0.083 0.000 1.023 179 Q CA -0.428 55.419 55.803 0.074 0.000 0.855 179 Q CB 2.632 31.424 28.738 0.089 0.000 1.367 179 Q HN 0.596 nan 8.270 nan 0.000 0.406 180 T N 2.557 117.150 114.554 0.066 0.000 2.817 180 T HA 0.567 4.917 4.350 -0.000 0.000 0.293 180 T C -0.669 174.076 174.700 0.075 0.000 0.964 180 T CA -0.310 61.832 62.100 0.070 0.000 1.085 180 T CB 0.675 69.568 68.868 0.042 0.000 0.921 180 T HN 0.501 nan 8.240 nan 0.000 0.502 181 V N 1.280 121.262 119.914 0.113 0.000 2.709 181 V HA 0.638 4.758 4.120 -0.000 0.000 0.308 181 V C -0.310 175.862 176.094 0.129 0.000 1.062 181 V CA -1.381 60.982 62.300 0.105 0.000 0.901 181 V CB 1.775 33.700 31.823 0.170 0.000 1.003 181 V HN 0.768 nan 8.190 nan 0.000 0.425 182 K N 2.394 122.839 120.400 0.074 0.000 2.368 182 K HA 0.626 4.946 4.320 -0.000 0.000 0.282 182 K C -0.166 176.521 176.600 0.144 0.000 1.035 182 K CA 0.438 56.772 56.287 0.077 0.000 0.973 182 K CB 0.703 33.223 32.500 0.033 0.000 0.957 182 K HN 1.165 nan 8.250 nan 0.000 0.474 183 S N 2.014 117.805 115.700 0.153 0.000 2.611 183 S HA 0.515 4.985 4.470 -0.000 0.000 0.270 183 S C -1.599 173.038 174.600 0.063 0.000 1.131 183 S CA -0.506 57.817 58.200 0.205 0.000 0.826 183 S CB 0.849 64.291 63.200 0.402 0.000 1.095 183 S HN 0.758 nan 8.310 nan 0.000 0.461 184 A N 2.056 124.819 122.820 -0.095 0.000 2.296 184 A HA 0.540 4.860 4.320 -0.000 0.000 0.264 184 A C 0.196 177.437 177.584 -0.572 0.000 1.097 184 A CA -0.449 51.395 52.037 -0.320 0.000 0.811 184 A CB -0.030 18.776 19.000 -0.323 0.000 1.072 184 A HN 0.859 nan 8.150 nan 0.000 0.495 185 N N -0.355 118.106 118.700 -0.398 0.000 2.458 185 N HA 0.389 5.129 4.740 -0.000 0.000 0.270 185 N C -1.665 173.671 175.510 -0.291 0.000 1.102 185 N CA 0.003 52.902 53.050 -0.251 0.000 0.967 185 N CB 0.283 38.687 38.487 -0.139 0.000 1.078 185 N HN 0.537 nan 8.380 nan 0.000 0.471 186 Y N 1.074 121.523 120.300 0.248 0.000 2.364 186 Y HA 0.265 4.815 4.550 -0.000 0.000 0.340 186 Y C 1.414 177.393 175.900 0.131 0.000 0.975 186 Y CA -0.701 57.492 58.100 0.155 0.000 1.089 186 Y CB 1.259 39.785 38.460 0.110 0.000 1.192 186 Y HN 0.696 nan 8.280 nan 0.000 0.454 187 N N 1.304 120.154 118.700 0.250 0.000 2.084 187 N HA -0.101 4.639 4.740 -0.000 0.000 0.190 187 N C 0.577 176.180 175.510 0.156 0.000 1.030 187 N CA 1.812 54.961 53.050 0.164 0.000 0.849 187 N CB -0.284 38.280 38.487 0.129 0.000 1.012 187 N HN 0.522 nan 8.380 nan 0.000 0.423 188 T N 2.223 116.881 114.554 0.173 0.000 2.963 188 T HA 0.467 4.817 4.350 -0.000 0.000 0.343 188 T C -2.899 171.834 174.700 0.055 0.000 1.146 188 T CA -1.052 61.102 62.100 0.090 0.000 1.016 188 T CB 1.862 70.797 68.868 0.112 0.000 1.046 188 T HN 0.176 nan 8.240 nan 0.000 0.496 189 P HA 0.362 nan 4.420 nan 0.000 0.275 189 P C -1.118 176.090 177.300 -0.154 0.000 1.227 189 P CA -0.420 62.636 63.100 -0.073 0.000 0.781 189 P CB 0.432 32.007 31.700 -0.210 0.000 0.906 190 Y N 1.739 121.993 120.300 -0.077 0.000 2.361 190 Y HA 0.559 5.109 4.550 0.000 0.000 0.337 190 Y C -0.023 175.842 175.900 -0.059 0.000 0.965 190 Y CA -0.696 57.401 58.100 -0.004 0.000 1.091 190 Y CB 1.716 40.119 38.460 -0.094 0.000 1.182 190 Y HN 0.192 nan 8.280 nan 0.000 0.450 191 L N 2.407 123.755 121.223 0.208 0.000 2.365 191 L HA 0.769 5.109 4.340 -0.000 0.000 0.273 191 L C -0.740 176.175 176.870 0.076 0.000 1.000 191 L CA -0.393 54.503 54.840 0.094 0.000 0.819 191 L CB 1.832 44.037 42.059 0.243 0.000 1.284 191 L HN 0.596 nan 8.230 nan 0.000 0.418 192 S N 2.743 118.414 115.700 -0.050 0.000 2.482 192 S HA 0.712 5.182 4.470 -0.000 0.000 0.303 192 S C -1.216 173.380 174.600 -0.007 0.000 1.091 192 S CA -0.401 57.749 58.200 -0.083 0.000 1.057 192 S CB 0.957 64.070 63.200 -0.144 0.000 1.031 192 S HN 0.549 nan 8.310 nan 0.000 0.485 193 Y N 1.808 122.080 120.300 -0.047 0.000 2.638 193 Y HA 0.777 5.327 4.550 -0.000 0.000 0.339 193 Y C -1.168 174.717 175.900 -0.026 0.000 1.084 193 Y CA -1.463 56.624 58.100 -0.021 0.000 1.068 193 Y CB 0.735 39.179 38.460 -0.027 0.000 1.294 193 Y HN 0.441 nan 8.280 nan 0.000 0.480 194 I N 3.478 124.159 120.570 0.184 0.000 2.354 194 I HA 0.286 4.456 4.170 -0.000 0.000 0.292 194 I C -0.686 175.542 176.117 0.185 0.000 0.989 194 I CA -0.745 60.609 61.300 0.089 0.000 1.188 194 I CB 1.284 39.353 38.000 0.114 0.000 1.342 194 I HN 0.798 nan 8.210 nan 0.000 0.457 195 N N 3.745 122.482 118.700 0.061 0.000 2.418 195 N HA 0.134 4.874 4.740 -0.000 0.000 0.283 195 N C 0.355 175.802 175.510 -0.105 0.000 1.267 195 N CA -0.525 52.522 53.050 -0.007 0.000 0.975 195 N CB 0.402 38.836 38.487 -0.089 0.000 1.167 195 N HN 0.352 nan 8.380 nan 0.000 0.581 196 D N -1.395 118.819 120.400 -0.309 0.000 2.271 196 D HA -0.175 4.465 4.640 -0.000 0.000 0.207 196 D C 0.619 176.718 176.300 -0.335 0.000 0.983 196 D CA 1.545 55.333 54.000 -0.353 0.000 0.878 196 D CB -0.320 40.154 40.800 -0.543 0.000 0.920 196 D HN 0.619 nan 8.370 nan 0.000 0.479 197 Y N -1.173 119.160 120.300 0.054 0.000 2.457 197 Y HA 0.339 4.889 4.550 -0.000 0.000 0.263 197 Y C 1.859 177.777 175.900 0.029 0.000 1.164 197 Y CA -0.119 58.001 58.100 0.033 0.000 1.274 197 Y CB 0.738 39.202 38.460 0.005 0.000 1.097 197 Y HN -0.005 nan 8.280 nan 0.000 0.523 198 G N 0.267 109.132 108.800 0.110 0.000 2.175 198 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.244 198 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.244 198 G C 0.607 175.537 174.900 0.049 0.000 0.982 198 G CA -0.236 44.914 45.100 0.084 0.000 0.641 198 G HN 0.676 nan 8.290 nan 0.000 0.527 199 G N -0.553 108.274 108.800 0.044 0.000 2.539 199 G HA2 0.546 4.506 3.960 -0.000 0.000 0.258 199 G HA3 0.546 4.506 3.960 -0.000 0.000 0.258 199 G C 0.189 175.025 174.900 -0.105 0.000 1.202 199 G CA -0.623 44.468 45.100 -0.014 0.000 0.851 199 G HN 0.490 nan 8.290 nan 0.000 0.556 200 R N 1.865 122.275 120.500 -0.150 0.000 2.724 200 R HA 0.248 4.588 4.340 -0.000 0.000 0.284 200 R C -2.456 173.648 176.300 -0.327 0.000 1.481 200 R CA -1.116 54.843 56.100 -0.235 0.000 1.652 200 R CB 1.157 31.376 30.300 -0.135 0.000 1.175 200 R HN 0.355 nan 8.270 nan 0.000 0.613 201 P HA 0.070 nan 4.420 nan 0.000 0.272 201 P C -0.536 176.516 177.300 -0.414 0.000 1.254 201 P CA -0.380 62.449 63.100 -0.451 0.000 0.795 201 P CB 0.753 32.137 31.700 -0.526 0.000 1.022 202 V N 1.160 120.951 119.914 -0.205 0.000 2.638 202 V HA 0.286 4.406 4.120 -0.000 0.000 0.306 202 V C -0.432 175.662 176.094 0.001 0.000 1.052 202 V CA -0.613 61.642 62.300 -0.075 0.000 0.885 202 V CB 1.754 33.565 31.823 -0.021 0.000 0.999 202 V HN 0.293 nan 8.190 nan 0.000 0.424 203 L N 2.969 124.221 121.223 0.048 0.000 2.334 203 L HA 0.665 5.005 4.340 -0.000 0.000 0.275 203 L C 0.290 177.086 176.870 -0.124 0.000 1.036 203 L CA 0.260 55.056 54.840 -0.072 0.000 0.807 203 L CB 1.836 43.807 42.059 -0.146 0.000 1.231 203 L HN 0.709 nan 8.230 nan 0.000 0.438 204 S N 2.110 117.623 115.700 -0.312 0.000 2.498 204 S HA 0.712 5.182 4.470 -0.000 0.000 0.317 204 S C -0.766 173.566 174.600 -0.447 0.000 1.090 204 S CA -0.410 57.514 58.200 -0.460 0.000 1.089 204 S CB 0.150 63.120 63.200 -0.385 0.000 0.997 204 S HN 0.228 nan 8.310 nan 0.000 0.470 205 F N 3.639 123.378 119.950 -0.351 0.000 2.450 205 F HA 0.639 5.166 4.527 0.000 0.000 0.328 205 F C 0.385 176.092 175.800 -0.156 0.000 1.068 205 F CA -1.108 56.778 58.000 -0.190 0.000 1.007 205 F CB 0.920 39.843 39.000 -0.130 0.000 1.251 205 F HN 0.301 nan 8.300 nan 0.000 0.492 206 I N 1.855 122.501 120.570 0.125 0.000 2.447 206 I HA 0.237 4.407 4.170 -0.000 0.000 0.287 206 I C -0.980 175.201 176.117 0.107 0.000 1.023 206 I CA -0.634 60.708 61.300 0.070 0.000 1.083 206 I CB 1.294 39.309 38.000 0.026 0.000 1.245 206 I HN 0.499 nan 8.210 nan 0.000 0.434 207 c N 5.446 124.103 118.600 0.095 0.000 2.350 207 c HA 0.438 5.008 4.570 -0.000 0.000 0.348 207 c C 0.706 174.835 174.090 0.064 0.000 1.260 207 c CA -0.660 55.724 56.329 0.092 0.000 1.966 207 c CB 0.653 43.224 42.510 0.102 0.000 2.380 207 c HN 0.717 nan 8.230 nan 0.000 0.535 208 N N 1.181 119.915 118.700 0.056 0.000 2.623 208 N HA 0.466 5.206 4.740 -0.000 0.000 0.256 208 N C 0.358 175.887 175.510 0.032 0.000 1.045 208 N CA 1.064 54.138 53.050 0.039 0.000 0.863 208 N CB 1.136 39.644 38.487 0.035 0.000 1.182 208 N HN 1.102 nan 8.380 nan 0.000 0.523 209 G N 2.419 111.234 108.800 0.026 0.000 2.669 209 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.250 209 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.250 209 G C 0.381 175.287 174.900 0.011 0.000 1.247 209 G CA 0.329 45.438 45.100 0.015 0.000 0.958 209 G HN 0.581 nan 8.290 nan 0.000 0.559 210 S N 0.797 116.500 115.700 0.006 0.000 2.559 210 S HA 0.379 4.849 4.470 -0.000 0.000 0.226 210 S C 0.867 175.474 174.600 0.011 0.000 1.000 210 S CA 0.520 58.714 58.200 -0.009 0.000 0.948 210 S CB -0.075 63.110 63.200 -0.025 0.000 0.870 210 S HN 0.577 nan 8.310 nan 0.000 0.497 211 R N 0.486 121.005 120.500 0.032 0.000 2.460 211 R HA 0.623 4.963 4.340 -0.000 0.000 0.303 211 R C -1.159 175.189 176.300 0.080 0.000 0.968 211 R CA -0.539 55.592 56.100 0.052 0.000 0.889 211 R CB 1.377 31.704 30.300 0.046 0.000 1.123 211 R HN 0.214 nan 8.270 nan 0.000 0.455 212 c N 1.297 119.961 118.600 0.106 0.000 2.498 212 c HA 0.690 5.260 4.570 -0.000 0.000 0.316 212 c C -0.005 174.255 174.090 0.283 0.000 1.209 212 c CA -0.804 55.622 56.329 0.161 0.000 1.518 212 c CB 1.457 44.031 42.510 0.106 0.000 2.147 212 c HN 0.969 nan 8.230 nan 0.000 0.483 213 S N 0.712 116.608 115.700 0.327 0.000 2.661 213 S HA 0.793 5.263 4.470 -0.000 0.000 0.285 213 S C -0.902 173.742 174.600 0.072 0.000 1.138 213 S CA -0.682 57.688 58.200 0.284 0.000 0.855 213 S CB 0.704 63.971 63.200 0.112 0.000 1.136 213 S HN 0.569 nan 8.310 nan 0.000 0.484 214 V N 2.463 122.206 119.914 -0.285 0.000 2.637 214 V HA 0.200 4.320 4.120 -0.000 0.000 0.296 214 V C 0.709 176.656 176.094 -0.245 0.000 1.046 214 V CA -0.411 61.564 62.300 -0.541 0.000 1.066 214 V CB 0.151 31.641 31.823 -0.554 0.000 0.968 214 V HN 0.969 nan 8.190 nan 0.000 0.483 215 K N 3.572 123.838 120.400 -0.224 0.000 2.322 215 K HA 0.457 4.777 4.320 -0.000 0.000 0.283 215 K C 0.919 177.455 176.600 -0.106 0.000 1.042 215 K CA -0.055 56.158 56.287 -0.124 0.000 0.958 215 K CB 0.814 33.252 32.500 -0.104 0.000 0.984 215 K HN 0.542 nan 8.250 nan 0.000 0.473 216 K N 2.219 122.576 120.400 -0.070 0.000 1.984 216 K HA -0.032 4.288 4.320 -0.000 0.000 0.209 216 K C 1.136 177.708 176.600 -0.048 0.000 1.046 216 K CA 2.272 58.526 56.287 -0.056 0.000 0.934 216 K CB -0.950 31.528 32.500 -0.037 0.000 0.717 216 K HN 0.998 nan 8.250 nan 0.000 0.438 217 E N 0.000 120.177 120.200 -0.038 0.000 2.725 217 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 217 E CA 0.000 nan 56.400 nan 0.000 0.976 217 E CB 0.000 nan 29.700 nan 0.000 0.812 217 E HN 0.000 nan 8.360 nan 0.000 0.440