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 1bx6_1_A DATA FIRST_RESID 12 DATA SEQUENCE QESVKEFLAK AKEDFLKKWE TPSQNTAQLD QFDRIKTLGT GSFGRVMLVK DATA SEQUENCE HKESGNHYAM KILDKQKVVK LKQIEHTLNE KRILQAVNFP FLVKLEFSFK DATA SEQUENCE DNSNLYMVME YVAGGEMFSH LRRIGRFSEP HARFYAAQIV LTFEYLHSLD DATA SEQUENCE LIYRDLKPEN LLIDQQGYIQ VTDFGFAKRV KGRTWXLCGT PEYLAPEIIL DATA SEQUENCE SKGYNKAVDW WALGVLIYEM AAGYPPFFAD QPIQIYEKIV SGKVRFPSHF DATA SEQUENCE SSDLKDLLRN LLQVDLTKRF GNLKNGVNDI KNHKWFATTD WIAIYQRKVE DATA SEQUENCE APFIPKFKGP GDTSNFDDYE EEEIRVXINE KCGKEFTEF 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 12 Q HA 0.000 nan 4.340 nan 0.000 0.214 12 Q C 0.000 176.000 176.000 0.001 0.000 1.003 12 Q CA 0.000 55.797 55.803 -0.010 0.000 1.022 12 Q CB 0.000 28.728 28.738 -0.017 0.000 1.108 13 E N -0.365 119.840 120.200 0.009 0.000 2.318 13 E HA 0.067 4.419 4.350 0.004 0.000 0.193 13 E C 1.157 177.773 176.600 0.026 0.000 0.998 13 E CA 0.987 57.396 56.400 0.016 0.000 0.859 13 E CB 0.357 30.067 29.700 0.016 0.000 0.812 13 E HN 0.152 nan 8.360 nan 0.000 0.492 14 S N 0.153 115.866 115.700 0.021 0.000 2.335 14 S HA -0.144 4.329 4.470 0.004 0.000 0.216 14 S C 1.927 176.548 174.600 0.035 0.000 1.032 14 S CA 0.974 59.190 58.200 0.025 0.000 1.000 14 S CB -0.468 62.737 63.200 0.008 0.000 0.928 14 S HN 0.258 nan 8.310 nan 0.000 0.434 15 V N 4.248 124.165 119.914 0.006 0.000 2.222 15 V HA -0.357 3.765 4.120 0.004 0.000 0.252 15 V C 2.288 178.446 176.094 0.106 0.000 1.060 15 V CA 2.562 64.870 62.300 0.013 0.000 1.027 15 V CB -0.897 30.912 31.823 -0.025 0.000 0.644 15 V HN 0.652 nan 8.190 nan 0.000 0.448 16 K N -0.294 120.143 120.400 0.063 0.000 2.006 16 K HA -0.323 3.999 4.320 0.004 0.000 0.231 16 K C 1.679 178.328 176.600 0.080 0.000 0.989 16 K CA 2.232 58.551 56.287 0.054 0.000 1.076 16 K CB -1.404 31.111 32.500 0.025 0.000 0.715 16 K HN 0.621 nan 8.250 nan 0.000 0.490 17 E N 0.388 120.626 120.200 0.064 0.000 2.332 17 E HA -0.327 4.025 4.350 0.004 0.000 0.243 17 E C 1.847 178.491 176.600 0.074 0.000 1.088 17 E CA 2.315 58.751 56.400 0.060 0.000 1.048 17 E CB -0.652 29.090 29.700 0.069 0.000 0.911 17 E HN 0.452 nan 8.360 nan 0.000 0.487 18 F N 1.410 121.353 119.950 -0.013 0.000 2.041 18 F HA -0.331 4.199 4.527 0.004 0.000 0.296 18 F C 2.218 178.001 175.800 -0.028 0.000 1.147 18 F CA 2.171 60.164 58.000 -0.010 0.000 1.214 18 F CB -0.722 38.259 39.000 -0.030 0.000 0.947 18 F HN -0.036 nan 8.300 nan 0.000 0.511 19 L N -0.103 121.030 121.223 -0.150 0.000 1.971 19 L HA -0.294 4.049 4.340 0.004 0.000 0.215 19 L C 2.853 179.561 176.870 -0.271 0.000 1.072 19 L CA 1.533 56.184 54.840 -0.316 0.000 0.758 19 L CB -1.613 40.396 42.059 -0.082 0.000 0.889 19 L HN 0.456 nan 8.230 nan 0.000 0.433 20 A N 0.638 123.379 122.820 -0.131 0.000 1.887 20 A HA -0.370 3.953 4.320 0.004 0.000 0.225 20 A C 2.260 179.769 177.584 -0.125 0.000 1.464 20 A CA 2.927 54.904 52.037 -0.099 0.000 0.717 20 A CB -0.841 18.130 19.000 -0.048 0.000 0.848 20 A HN 0.464 nan 8.150 nan 0.000 0.477 21 K N -0.802 119.517 120.400 -0.135 0.000 2.009 21 K HA -0.059 4.264 4.320 0.004 0.000 0.210 21 K C 2.379 178.870 176.600 -0.182 0.000 1.049 21 K CA 1.203 57.414 56.287 -0.127 0.000 0.929 21 K CB -0.538 31.898 32.500 -0.105 0.000 0.714 21 K HN 0.521 nan 8.250 nan 0.000 0.440 22 A N 2.298 124.910 122.820 -0.348 0.000 1.954 22 A HA -0.334 3.988 4.320 0.004 0.000 0.222 22 A C 2.160 179.592 177.584 -0.253 0.000 1.199 22 A CA 2.379 54.175 52.037 -0.401 0.000 0.657 22 A CB -0.618 17.940 19.000 -0.737 0.000 0.823 22 A HN 0.347 nan 8.150 nan 0.000 0.463 23 K N -0.356 119.908 120.400 -0.227 0.000 2.002 23 K HA -0.188 4.135 4.320 0.004 0.000 0.209 23 K C 1.959 178.556 176.600 -0.004 0.000 1.048 23 K CA 1.654 57.874 56.287 -0.111 0.000 0.930 23 K CB -0.254 32.182 32.500 -0.106 0.000 0.714 23 K HN 0.661 nan 8.250 nan 0.000 0.438 24 E N 0.701 120.878 120.200 -0.038 0.000 2.045 24 E HA -0.275 4.078 4.350 0.004 0.000 0.212 24 E C 1.793 178.397 176.600 0.006 0.000 1.039 24 E CA 1.952 58.340 56.400 -0.019 0.000 0.860 24 E CB -0.387 29.297 29.700 -0.028 0.000 0.776 24 E HN 0.362 nan 8.360 nan 0.000 0.467 25 D N 0.174 120.584 120.400 0.016 0.000 2.321 25 D HA -0.231 4.411 4.640 0.004 0.000 0.194 25 D C 1.530 177.877 176.300 0.079 0.000 1.013 25 D CA 1.288 55.318 54.000 0.051 0.000 0.863 25 D CB -0.717 40.130 40.800 0.077 0.000 1.011 25 D HN 0.062 nan 8.370 nan 0.000 0.457 26 F N 0.869 120.801 119.950 -0.030 0.000 2.077 26 F HA -0.340 4.190 4.527 0.004 0.000 0.292 26 F C 2.237 178.054 175.800 0.029 0.000 1.120 26 F CA 1.832 59.819 58.000 -0.022 0.000 1.246 26 F CB -0.946 37.982 39.000 -0.119 0.000 0.941 26 F HN 0.005 nan 8.300 nan 0.000 0.514 27 L N -0.001 121.034 121.223 -0.314 0.000 2.042 27 L HA -0.265 4.078 4.340 0.004 0.000 0.210 27 L C 2.552 179.343 176.870 -0.132 0.000 1.076 27 L CA 2.127 56.789 54.840 -0.297 0.000 0.749 27 L CB -1.020 40.964 42.059 -0.125 0.000 0.893 27 L HN 0.190 nan 8.230 nan 0.000 0.432 28 K N 0.569 120.922 120.400 -0.077 0.000 2.000 28 K HA -0.204 4.119 4.320 0.004 0.000 0.218 28 K C 1.574 178.147 176.600 -0.045 0.000 1.053 28 K CA 1.570 57.832 56.287 -0.041 0.000 0.946 28 K CB -0.015 32.474 32.500 -0.019 0.000 0.723 28 K HN 0.115 nan 8.250 nan 0.000 0.446 29 K N -0.281 120.091 120.400 -0.046 0.000 2.665 29 K HA -0.148 4.174 4.320 0.004 0.000 0.196 29 K C 1.105 177.684 176.600 -0.035 0.000 1.021 29 K CA 0.464 56.734 56.287 -0.028 0.000 1.066 29 K CB 0.035 32.550 32.500 0.023 0.000 0.849 29 K HN 0.553 nan 8.250 nan 0.000 0.500 30 W N 0.572 121.671 121.300 -0.334 0.000 2.661 30 W HA 0.110 4.772 4.660 0.004 0.000 0.288 30 W C 0.782 177.160 176.519 -0.234 0.000 1.014 30 W CA -0.002 57.114 57.345 -0.383 0.000 1.396 30 W CB 0.809 29.803 29.460 -0.776 0.000 0.963 30 W HN 0.065 nan 8.180 nan 0.000 0.584 31 E N 0.430 120.594 120.200 -0.060 0.000 2.030 31 E HA -0.054 4.299 4.350 0.004 0.000 0.189 31 E C 0.476 177.004 176.600 -0.120 0.000 0.974 31 E CA 1.546 57.900 56.400 -0.078 0.000 0.807 31 E CB -0.104 29.577 29.700 -0.031 0.000 0.771 31 E HN -0.076 nan 8.360 nan 0.000 0.451 32 T N 1.201 115.702 114.554 -0.089 0.000 2.963 32 T HA 0.464 4.816 4.350 0.004 0.000 0.343 32 T C -2.719 171.931 174.700 -0.083 0.000 1.146 32 T CA -1.928 60.123 62.100 -0.081 0.000 1.016 32 T CB 1.545 70.384 68.868 -0.048 0.000 1.046 32 T HN -0.181 nan 8.240 nan 0.000 0.496 33 P HA 0.473 nan 4.420 nan 0.000 0.292 33 P C -0.332 176.926 177.300 -0.070 0.000 1.300 33 P CA -0.664 62.374 63.100 -0.103 0.000 0.900 33 P CB 1.505 33.102 31.700 -0.171 0.000 1.139 34 S N 1.858 117.533 115.700 -0.042 0.000 2.510 34 S HA 0.023 4.496 4.470 0.004 0.000 0.279 34 S C 1.145 175.744 174.600 -0.001 0.000 1.284 34 S CA -0.165 58.030 58.200 -0.008 0.000 1.059 34 S CB 0.067 63.279 63.200 0.020 0.000 0.901 34 S HN 0.197 nan 8.310 nan 0.000 0.491 35 Q N 3.619 123.436 119.800 0.028 0.000 1.856 35 Q HA 0.065 4.408 4.340 0.004 0.000 0.233 35 Q C 0.179 176.257 176.000 0.130 0.000 0.995 35 Q CA 1.665 57.508 55.803 0.066 0.000 0.877 35 Q CB -0.592 28.190 28.738 0.072 0.000 0.937 35 Q HN 0.756 nan 8.270 nan 0.000 0.423 36 N N -1.500 117.289 118.700 0.150 0.000 2.381 36 N HA 0.356 5.099 4.740 0.004 0.000 0.294 36 N C -0.717 174.909 175.510 0.194 0.000 1.216 36 N CA -0.179 53.000 53.050 0.215 0.000 0.803 36 N CB 1.981 40.596 38.487 0.213 0.000 1.372 36 N HN 0.129 nan 8.380 nan 0.000 0.500 37 T N -1.232 113.477 114.554 0.259 0.000 4.441 37 T HA 0.605 4.958 4.350 0.004 0.000 0.323 37 T C -1.501 173.354 174.700 0.258 0.000 0.885 37 T CA 0.197 62.438 62.100 0.235 0.000 0.878 37 T CB -0.582 68.431 68.868 0.242 0.000 1.042 37 T HN 0.787 nan 8.240 nan 0.000 0.485 38 A N 0.953 123.891 122.820 0.196 0.000 2.441 38 A HA 0.689 5.012 4.320 0.004 0.000 0.295 38 A C -2.105 175.232 177.584 -0.412 0.000 0.992 38 A CA -0.853 51.184 52.037 -0.000 0.000 0.603 38 A CB 0.919 19.985 19.000 0.110 0.000 1.385 38 A HN 0.278 nan 8.150 nan 0.000 0.470 39 Q N 0.862 120.240 119.800 -0.704 0.000 2.285 39 Q HA 0.405 4.748 4.340 0.004 0.000 0.269 39 Q C 0.581 176.022 176.000 -0.932 0.000 1.030 39 Q CA -1.048 54.145 55.803 -1.017 0.000 0.788 39 Q CB 2.206 30.609 28.738 -0.558 0.000 1.266 39 Q HN 0.799 nan 8.270 nan 0.000 0.438 40 L N 1.928 122.440 121.223 -1.185 0.000 2.173 40 L HA -0.287 4.055 4.340 0.004 0.000 0.239 40 L C 0.484 177.241 176.870 -0.188 0.000 1.123 40 L CA 2.203 56.774 54.840 -0.448 0.000 0.847 40 L CB -0.346 41.475 42.059 -0.397 0.000 0.940 40 L HN 0.890 nan 8.230 nan 0.000 0.450 41 D N 0.399 120.625 120.400 -0.290 0.000 2.982 41 D HA 0.028 4.671 4.640 0.004 0.000 0.238 41 D C 0.729 176.817 176.300 -0.354 0.000 1.168 41 D CA 0.217 54.073 54.000 -0.239 0.000 0.947 41 D CB -0.024 40.681 40.800 -0.159 0.000 1.147 41 D HN 0.653 nan 8.370 nan 0.000 0.450 42 Q N -0.373 119.088 119.800 -0.565 0.000 2.064 42 Q HA 0.200 4.543 4.340 0.004 0.000 0.213 42 Q C -0.711 174.699 176.000 -0.984 0.000 0.779 42 Q CA -0.214 55.099 55.803 -0.818 0.000 1.032 42 Q CB 0.801 28.958 28.738 -0.968 0.000 1.203 42 Q HN 0.033 nan 8.270 nan 0.000 0.457 43 F N 0.640 120.495 119.950 -0.159 0.000 2.561 43 F HA 0.357 4.886 4.527 0.004 0.000 0.313 43 F C -0.245 175.512 175.800 -0.073 0.000 1.126 43 F CA -1.328 56.614 58.000 -0.095 0.000 0.918 43 F CB 1.602 40.581 39.000 -0.034 0.000 1.199 43 F HN -0.157 nan 8.300 nan 0.000 0.444 44 D N 3.113 123.591 120.400 0.129 0.000 2.277 44 D HA 0.222 4.865 4.640 0.004 0.000 0.249 44 D C -0.062 176.277 176.300 0.064 0.000 1.134 44 D CA -0.268 53.766 54.000 0.056 0.000 0.863 44 D CB 1.107 41.913 40.800 0.010 0.000 1.143 44 D HN 0.429 nan 8.370 nan 0.000 0.458 45 R N 2.961 123.494 120.500 0.055 0.000 2.298 45 R HA 0.299 4.642 4.340 0.004 0.000 0.310 45 R C 1.034 177.345 176.300 0.018 0.000 1.068 45 R CA -0.217 55.906 56.100 0.038 0.000 0.957 45 R CB 1.451 31.779 30.300 0.047 0.000 1.003 45 R HN 0.465 nan 8.270 nan 0.000 0.454 46 I N 0.980 121.551 120.570 0.001 0.000 2.947 46 I HA 0.097 4.270 4.170 0.004 0.000 0.263 46 I C 0.633 176.756 176.117 0.009 0.000 1.130 46 I CA 0.469 61.772 61.300 0.005 0.000 1.448 46 I CB 0.309 38.310 38.000 0.002 0.000 1.222 46 I HN 0.483 nan 8.210 nan 0.000 0.453 47 K N -0.183 120.212 120.400 -0.008 0.000 2.703 47 K HA 0.216 4.539 4.320 0.004 0.000 0.285 47 K C -1.295 175.300 176.600 -0.008 0.000 1.014 47 K CA -0.459 55.834 56.287 0.011 0.000 0.858 47 K CB 1.892 34.407 32.500 0.026 0.000 1.467 47 K HN -0.246 nan 8.250 nan 0.000 0.383 48 T N 3.311 117.886 114.554 0.035 0.000 2.780 48 T HA 0.301 4.654 4.350 0.004 0.000 0.294 48 T C 1.169 175.899 174.700 0.049 0.000 0.949 48 T CA -0.389 61.719 62.100 0.013 0.000 1.074 48 T CB 0.518 69.406 68.868 0.033 0.000 0.910 48 T HN 0.424 nan 8.240 nan 0.000 0.501 49 L N 2.412 123.568 121.223 -0.112 0.000 2.253 49 L HA 0.393 4.735 4.340 0.004 0.000 0.205 49 L C 1.359 178.154 176.870 -0.125 0.000 1.078 49 L CA 0.034 54.773 54.840 -0.168 0.000 0.805 49 L CB -0.130 41.642 42.059 -0.478 0.000 0.963 49 L HN 0.695 nan 8.230 nan 0.000 0.459 50 G N -0.566 107.998 108.800 -0.393 0.000 2.646 50 G HA2 0.480 4.443 3.960 0.004 0.000 0.291 50 G HA3 0.480 4.443 3.960 0.004 0.000 0.291 50 G C -1.241 173.310 174.900 -0.581 0.000 1.445 50 G CA -0.097 44.635 45.100 -0.614 0.000 0.814 50 G HN -0.069 nan 8.290 nan 0.000 0.495 51 T N -2.318 111.902 114.554 -0.557 0.000 2.924 51 T HA 0.916 5.269 4.350 0.004 0.000 0.291 51 T C 0.163 174.726 174.700 -0.229 0.000 1.045 51 T CA -0.137 61.758 62.100 -0.341 0.000 1.015 51 T CB 2.200 70.900 68.868 -0.279 0.000 1.103 51 T HN 1.934 nan 8.240 nan 0.000 0.496 52 G N -0.250 108.438 108.800 -0.186 0.000 2.660 52 G HA2 0.466 4.429 3.960 0.004 0.000 0.290 52 G HA3 0.466 4.429 3.960 0.004 0.000 0.290 52 G C 0.566 175.399 174.900 -0.113 0.000 1.432 52 G CA -0.229 44.773 45.100 -0.164 0.000 0.807 52 G HN 0.999 nan 8.290 nan 0.000 0.485 53 S N -0.638 115.033 115.700 -0.049 0.000 2.461 53 S HA -0.203 4.270 4.470 0.004 0.000 0.249 53 S C 1.030 175.793 174.600 0.272 0.000 1.012 53 S CA 2.316 60.595 58.200 0.132 0.000 0.982 53 S CB -0.554 62.810 63.200 0.274 0.000 0.764 53 S HN 1.247 nan 8.310 nan 0.000 0.506 54 F N -1.470 118.470 119.950 -0.016 0.000 2.875 54 F HA 0.773 5.302 4.527 0.004 0.000 0.334 54 F C 0.474 176.233 175.800 -0.068 0.000 1.228 54 F CA -0.989 56.992 58.000 -0.031 0.000 1.094 54 F CB 0.193 39.186 39.000 -0.012 0.000 1.239 54 F HN 0.270 nan 8.300 nan 0.000 0.509 55 G N 0.982 109.728 108.800 -0.091 0.000 2.341 55 G HA2 0.618 4.581 3.960 0.004 0.000 0.299 55 G HA3 0.618 4.581 3.960 0.004 0.000 0.299 55 G C -1.883 172.921 174.900 -0.160 0.000 1.274 55 G CA -0.769 44.250 45.100 -0.136 0.000 0.853 55 G HN 0.482 nan 8.290 nan 0.000 0.493 56 R N -1.624 118.776 120.500 -0.167 0.000 2.692 56 R HA 0.706 5.049 4.340 0.004 0.000 0.269 56 R C -1.790 174.413 176.300 -0.161 0.000 1.030 56 R CA -0.845 55.147 56.100 -0.179 0.000 0.882 56 R CB 1.391 31.596 30.300 -0.158 0.000 1.250 56 R HN 0.585 nan 8.270 nan 0.000 0.465 57 V N 2.233 122.044 119.914 -0.171 0.000 2.612 57 V HA 0.574 4.697 4.120 0.004 0.000 0.301 57 V C 0.102 176.118 176.094 -0.130 0.000 1.046 57 V CA -0.679 61.543 62.300 -0.130 0.000 0.946 57 V CB 1.580 33.337 31.823 -0.109 0.000 1.003 57 V HN 0.662 nan 8.190 nan 0.000 0.459 58 M N 3.980 123.519 119.600 -0.101 0.000 2.446 58 M HA 0.451 4.934 4.480 0.004 0.000 0.294 58 M C -1.273 174.957 176.300 -0.116 0.000 1.158 58 M CA -0.840 54.400 55.300 -0.101 0.000 0.899 58 M CB 2.374 34.938 32.600 -0.060 0.000 1.687 58 M HN 0.496 nan 8.290 nan 0.000 0.455 59 L N 4.383 125.510 121.223 -0.161 0.000 2.410 59 L HA 0.530 4.872 4.340 0.004 0.000 0.273 59 L C -0.734 176.071 176.870 -0.108 0.000 1.144 59 L CA 0.037 54.746 54.840 -0.217 0.000 0.863 59 L CB 0.699 42.556 42.059 -0.337 0.000 1.140 59 L HN 0.537 nan 8.230 nan 0.000 0.463 60 V N 2.819 122.689 119.914 -0.074 0.000 2.925 60 V HA 0.608 4.731 4.120 0.004 0.000 0.311 60 V C -0.883 175.205 176.094 -0.011 0.000 1.104 60 V CA -0.981 61.297 62.300 -0.037 0.000 0.954 60 V CB 1.817 33.586 31.823 -0.091 0.000 1.022 60 V HN 0.865 nan 8.190 nan 0.000 0.427 61 K N 2.836 123.218 120.400 -0.029 0.000 2.339 61 K HA 0.378 4.700 4.320 0.004 0.000 0.264 61 K C -0.679 176.031 176.600 0.184 0.000 0.986 61 K CA -0.734 55.473 56.287 -0.134 0.000 0.866 61 K CB 0.717 32.995 32.500 -0.369 0.000 1.103 61 K HN 1.093 nan 8.250 nan 0.000 0.441 62 H N 4.554 123.785 119.070 0.269 0.000 3.226 62 H HA -0.041 4.517 4.556 0.004 0.000 0.260 62 H C 0.872 176.228 175.328 0.047 0.000 0.967 62 H CA 1.112 57.317 56.048 0.262 0.000 1.435 62 H CB 0.421 30.405 29.762 0.371 0.000 1.533 62 H HN 0.696 nan 8.280 nan 0.000 0.525 63 K N 3.067 123.240 120.400 -0.379 0.000 2.081 63 K HA -0.357 3.966 4.320 0.004 0.000 0.222 63 K C 1.655 178.081 176.600 -0.289 0.000 1.055 63 K CA 2.538 58.617 56.287 -0.346 0.000 0.954 63 K CB 0.044 32.303 32.500 -0.402 0.000 0.732 63 K HN 0.725 nan 8.250 nan 0.000 0.458 64 E N -0.683 119.266 120.200 -0.418 0.000 2.307 64 E HA 0.043 4.396 4.350 0.004 0.000 0.195 64 E C -0.302 176.310 176.600 0.021 0.000 0.975 64 E CA 0.072 56.379 56.400 -0.155 0.000 0.878 64 E CB 0.625 30.256 29.700 -0.114 0.000 0.845 64 E HN 0.023 nan 8.360 nan 0.000 0.488 65 S N 0.545 116.368 115.700 0.206 0.000 2.891 65 S HA 0.221 4.694 4.470 0.004 0.000 0.186 65 S C 0.903 175.716 174.600 0.355 0.000 1.401 65 S CA 0.035 58.455 58.200 0.367 0.000 1.035 65 S CB 0.795 64.305 63.200 0.517 0.000 1.293 65 S HN 0.453 nan 8.310 nan 0.000 0.493 66 G N 2.856 111.783 108.800 0.211 0.000 5.037 66 G HA2 -0.364 3.598 3.960 0.004 0.000 0.229 66 G HA3 -0.364 3.598 3.960 0.004 0.000 0.229 66 G C 0.473 175.523 174.900 0.249 0.000 1.020 66 G CA 0.899 46.112 45.100 0.187 0.000 0.588 66 G HN 0.603 nan 8.290 nan 0.000 0.876 67 N N 1.450 120.341 118.700 0.319 0.000 2.217 67 N HA 0.056 4.799 4.740 0.004 0.000 0.268 67 N C 0.327 176.031 175.510 0.322 0.000 1.290 67 N CA 0.563 53.793 53.050 0.301 0.000 0.831 67 N CB 0.128 38.792 38.487 0.296 0.000 1.057 67 N HN 0.440 nan 8.380 nan 0.000 0.481 68 H N 1.282 120.392 119.070 0.065 0.000 2.544 68 H HA 0.503 5.061 4.556 0.004 0.000 0.365 68 H C -0.397 174.919 175.328 -0.020 0.000 1.268 68 H CA 0.294 56.390 56.048 0.079 0.000 1.400 68 H CB 0.510 30.242 29.762 -0.050 0.000 1.538 68 H HN 0.478 nan 8.280 nan 0.000 0.597 69 Y N -1.820 118.559 120.300 0.132 0.000 2.641 69 Y HA 0.482 5.035 4.550 0.004 0.000 0.333 69 Y C -0.688 175.229 175.900 0.028 0.000 1.174 69 Y CA -1.132 57.041 58.100 0.122 0.000 1.057 69 Y CB 1.292 39.803 38.460 0.085 0.000 1.322 69 Y HN 0.773 nan 8.280 nan 0.000 0.457 70 A N 2.889 125.860 122.820 0.251 0.000 2.305 70 A HA 0.781 5.103 4.320 0.004 0.000 0.322 70 A C -0.846 176.774 177.584 0.061 0.000 1.187 70 A CA -0.630 51.473 52.037 0.110 0.000 0.825 70 A CB 0.830 19.911 19.000 0.134 0.000 1.164 70 A HN 0.732 nan 8.150 nan 0.000 0.498 71 M N 3.169 122.757 119.600 -0.020 0.000 2.190 71 M HA 0.367 4.849 4.480 0.004 0.000 0.312 71 M C -0.887 175.383 176.300 -0.051 0.000 0.990 71 M CA -0.386 54.886 55.300 -0.046 0.000 0.927 71 M CB 1.147 33.691 32.600 -0.092 0.000 1.571 71 M HN 0.647 nan 8.290 nan 0.000 0.427 72 K N 6.817 127.187 120.400 -0.050 0.000 2.267 72 K HA 0.452 4.774 4.320 0.004 0.000 0.282 72 K C -1.325 175.185 176.600 -0.149 0.000 1.078 72 K CA -0.255 55.984 56.287 -0.081 0.000 0.903 72 K CB 0.335 32.810 32.500 -0.042 0.000 1.111 72 K HN 0.747 nan 8.250 nan 0.000 0.475 73 I N 5.921 126.363 120.570 -0.214 0.000 2.362 73 I HA 0.281 4.453 4.170 0.004 0.000 0.289 73 I C -0.722 175.188 176.117 -0.346 0.000 0.994 73 I CA -1.035 60.014 61.300 -0.419 0.000 1.158 73 I CB 1.093 38.863 38.000 -0.383 0.000 1.315 73 I HN 0.277 nan 8.210 nan 0.000 0.451 74 L N 5.141 126.129 121.223 -0.390 0.000 2.346 74 L HA 0.388 4.730 4.340 0.004 0.000 0.276 74 L C 0.181 176.921 176.870 -0.216 0.000 1.006 74 L CA -0.457 54.263 54.840 -0.200 0.000 0.817 74 L CB 1.515 43.536 42.059 -0.062 0.000 1.272 74 L HN 0.513 nan 8.230 nan 0.000 0.421 75 D N 2.948 123.305 120.400 -0.072 0.000 2.435 75 D HA 0.041 4.684 4.640 0.004 0.000 0.230 75 D C 0.851 177.081 176.300 -0.118 0.000 1.215 75 D CA 0.034 53.980 54.000 -0.089 0.000 0.947 75 D CB 0.689 41.480 40.800 -0.015 0.000 1.048 75 D HN 0.510 nan 8.370 nan 0.000 0.512 76 K N 2.210 122.456 120.400 -0.257 0.000 2.090 76 K HA -0.308 4.014 4.320 0.004 0.000 0.218 76 K C 1.896 178.413 176.600 -0.137 0.000 1.055 76 K CA 1.808 57.867 56.287 -0.380 0.000 0.941 76 K CB 0.041 32.234 32.500 -0.511 0.000 0.722 76 K HN 0.536 nan 8.250 nan 0.000 0.458 77 Q N 0.572 120.320 119.800 -0.086 0.000 1.975 77 Q HA -0.194 4.149 4.340 0.004 0.000 0.205 77 Q C 2.243 178.212 176.000 -0.051 0.000 0.990 77 Q CA 1.642 57.423 55.803 -0.036 0.000 0.845 77 Q CB -0.165 28.556 28.738 -0.027 0.000 0.913 77 Q HN 0.235 nan 8.270 nan 0.000 0.420 78 K N 0.254 120.621 120.400 -0.055 0.000 2.127 78 K HA -0.222 4.100 4.320 0.004 0.000 0.208 78 K C 1.848 178.307 176.600 -0.235 0.000 1.047 78 K CA 1.423 57.664 56.287 -0.077 0.000 0.927 78 K CB -0.122 32.382 32.500 0.007 0.000 0.716 78 K HN 0.020 nan 8.250 nan 0.000 0.450 79 V N 0.210 119.946 119.914 -0.297 0.000 2.244 79 V HA -0.295 3.828 4.120 0.004 0.000 0.235 79 V C 2.188 178.135 176.094 -0.244 0.000 1.026 79 V CA 1.964 63.968 62.300 -0.493 0.000 0.990 79 V CB -0.664 31.108 31.823 -0.085 0.000 0.640 79 V HN 0.159 nan 8.190 nan 0.000 0.463 80 V N 0.019 119.935 119.914 0.004 0.000 2.357 80 V HA -0.353 3.769 4.120 0.004 0.000 0.257 80 V C 2.403 178.472 176.094 -0.042 0.000 1.082 80 V CA 2.480 64.798 62.300 0.031 0.000 1.078 80 V CB -0.838 31.064 31.823 0.131 0.000 0.663 80 V HN 0.571 nan 8.190 nan 0.000 0.455 81 K N -0.646 119.717 120.400 -0.062 0.000 2.589 81 K HA -0.034 4.289 4.320 0.004 0.000 0.195 81 K C 0.330 176.882 176.600 -0.079 0.000 1.040 81 K CA 1.047 57.297 56.287 -0.062 0.000 0.950 81 K CB -0.149 32.319 32.500 -0.053 0.000 0.781 81 K HN 0.478 nan 8.250 nan 0.000 0.486 82 L N 1.132 122.287 121.223 -0.113 0.000 2.408 82 L HA 0.074 4.417 4.340 0.004 0.000 0.260 82 L C -0.965 175.842 176.870 -0.104 0.000 1.305 82 L CA -0.612 54.166 54.840 -0.103 0.000 0.850 82 L CB 0.941 42.950 42.059 -0.083 0.000 1.004 82 L HN -0.016 nan 8.230 nan 0.000 0.506 83 K N 2.631 122.988 120.400 -0.072 0.000 2.355 83 K HA -0.195 4.128 4.320 0.004 0.000 0.238 83 K C 0.155 176.735 176.600 -0.033 0.000 1.303 83 K CA 1.109 57.361 56.287 -0.060 0.000 1.264 83 K CB 0.144 32.612 32.500 -0.054 0.000 0.752 83 K HN 0.652 nan 8.250 nan 0.000 0.542 84 Q N 3.037 122.821 119.800 -0.026 0.000 2.064 84 Q HA 0.037 4.380 4.340 0.004 0.000 0.213 84 Q C 1.313 177.409 176.000 0.161 0.000 0.779 84 Q CA -0.067 55.791 55.803 0.092 0.000 1.032 84 Q CB 0.246 29.027 28.738 0.072 0.000 1.203 84 Q HN 0.761 nan 8.270 nan 0.000 0.457 85 I N 1.055 121.656 120.570 0.052 0.000 2.163 85 I HA -0.298 3.874 4.170 0.004 0.000 0.243 85 I C 1.865 178.007 176.117 0.042 0.000 1.085 85 I CA 1.731 63.041 61.300 0.016 0.000 1.347 85 I CB 0.351 38.257 38.000 -0.156 0.000 1.044 85 I HN 0.082 nan 8.210 nan 0.000 0.408 86 E N 0.277 120.467 120.200 -0.016 0.000 2.038 86 E HA -0.262 4.090 4.350 0.004 0.000 0.195 86 E C 2.209 178.832 176.600 0.040 0.000 1.000 86 E CA 1.514 57.886 56.400 -0.047 0.000 0.803 86 E CB -0.836 28.773 29.700 -0.151 0.000 0.750 86 E HN 0.654 nan 8.360 nan 0.000 0.448 87 H N 0.816 119.960 119.070 0.124 0.000 2.265 87 H HA -0.082 4.477 4.556 0.004 0.000 0.295 87 H C 2.316 177.782 175.328 0.230 0.000 1.084 87 H CA 1.955 58.108 56.048 0.176 0.000 1.261 87 H CB -0.666 29.208 29.762 0.187 0.000 1.360 87 H HN 0.149 nan 8.280 nan 0.000 0.487 88 T N 1.467 116.279 114.554 0.431 0.000 2.653 88 T HA -0.173 4.180 4.350 0.004 0.000 0.268 88 T C 2.439 177.371 174.700 0.386 0.000 1.035 88 T CA 1.663 64.028 62.100 0.441 0.000 1.154 88 T CB -0.427 68.764 68.868 0.538 0.000 0.862 88 T HN 0.148 nan 8.240 nan 0.000 0.441 89 L N 0.701 122.104 121.223 0.300 0.000 2.072 89 L HA -0.026 4.317 4.340 0.004 0.000 0.205 89 L C 2.662 179.575 176.870 0.070 0.000 1.079 89 L CA 0.845 55.794 54.840 0.182 0.000 0.752 89 L CB -0.593 41.529 42.059 0.105 0.000 0.906 89 L HN 0.178 nan 8.230 nan 0.000 0.436 90 N N 0.393 119.168 118.700 0.126 0.000 2.011 90 N HA -0.293 4.450 4.740 0.004 0.000 0.199 90 N C 1.763 177.381 175.510 0.180 0.000 1.047 90 N CA 1.913 55.060 53.050 0.161 0.000 0.863 90 N CB -0.260 38.388 38.487 0.269 0.000 1.056 90 N HN 0.381 nan 8.380 nan 0.000 0.427 91 E N 0.959 121.299 120.200 0.234 0.000 2.181 91 E HA -0.326 4.026 4.350 0.004 0.000 0.225 91 E C 1.937 178.608 176.600 0.118 0.000 1.073 91 E CA 2.333 58.869 56.400 0.226 0.000 0.916 91 E CB -0.157 29.685 29.700 0.238 0.000 0.793 91 E HN 0.356 nan 8.360 nan 0.000 0.472 92 K N 0.325 120.735 120.400 0.017 0.000 2.031 92 K HA -0.216 4.107 4.320 0.004 0.000 0.205 92 K C 2.390 178.915 176.600 -0.126 0.000 1.049 92 K CA 1.218 57.421 56.287 -0.139 0.000 0.939 92 K CB -0.223 31.973 32.500 -0.508 0.000 0.717 92 K HN 0.030 nan 8.250 nan 0.000 0.438 93 R N 0.958 121.376 120.500 -0.137 0.000 2.171 93 R HA -0.195 4.148 4.340 0.004 0.000 0.232 93 R C 2.334 178.685 176.300 0.084 0.000 1.116 93 R CA 2.596 58.580 56.100 -0.194 0.000 0.901 93 R CB -0.596 29.451 30.300 -0.421 0.000 0.850 93 R HN 0.284 nan 8.270 nan 0.000 0.431 94 I N 0.357 121.143 120.570 0.361 0.000 2.087 94 I HA -0.355 3.818 4.170 0.004 0.000 0.240 94 I C 2.370 178.550 176.117 0.104 0.000 1.054 94 I CA 1.234 62.816 61.300 0.470 0.000 1.311 94 I CB -0.480 37.656 38.000 0.226 0.000 1.024 94 I HN 0.303 nan 8.210 nan 0.000 0.402 95 L N 0.920 122.088 121.223 -0.092 0.000 2.085 95 L HA -0.278 4.065 4.340 0.004 0.000 0.218 95 L C 2.421 179.257 176.870 -0.056 0.000 1.080 95 L CA 2.439 57.177 54.840 -0.169 0.000 0.776 95 L CB -0.793 41.229 42.059 -0.061 0.000 0.891 95 L HN 0.526 nan 8.230 nan 0.000 0.437 96 Q N -2.778 117.022 119.800 -0.001 0.000 2.319 96 Q HA 0.311 4.654 4.340 0.004 0.000 0.202 96 Q C 1.645 177.693 176.000 0.079 0.000 0.896 96 Q CA 0.765 56.577 55.803 0.015 0.000 0.942 96 Q CB -0.301 28.424 28.738 -0.022 0.000 1.083 96 Q HN 0.306 nan 8.270 nan 0.000 0.510 97 A N 1.212 124.137 122.820 0.176 0.000 1.850 97 A HA 0.218 4.540 4.320 0.004 0.000 0.212 97 A C 1.201 179.013 177.584 0.379 0.000 1.208 97 A CA 0.732 52.956 52.037 0.311 0.000 0.609 97 A CB -0.822 18.506 19.000 0.547 0.000 0.860 97 A HN 0.408 nan 8.150 nan 0.000 0.448 98 V N -1.012 119.093 119.914 0.319 0.000 3.566 98 V HA 0.353 4.476 4.120 0.004 0.000 0.301 98 V C -0.123 176.058 176.094 0.145 0.000 1.105 98 V CA -0.118 62.309 62.300 0.212 0.000 1.142 98 V CB 0.534 32.357 31.823 -0.001 0.000 1.107 98 V HN 0.619 nan 8.190 nan 0.000 0.481 99 N N 0.826 119.609 118.700 0.138 0.000 2.537 99 N HA 0.440 5.183 4.740 0.004 0.000 0.281 99 N C -2.043 173.549 175.510 0.137 0.000 1.097 99 N CA -0.309 52.815 53.050 0.124 0.000 0.964 99 N CB 1.844 40.426 38.487 0.157 0.000 1.588 99 N HN 0.797 nan 8.380 nan 0.000 0.511 100 F N 4.900 124.756 119.950 -0.157 0.000 2.655 100 F HA 0.295 4.825 4.527 0.004 0.000 0.324 100 F C -1.982 173.675 175.800 -0.237 0.000 1.081 100 F CA -1.301 56.577 58.000 -0.203 0.000 1.088 100 F CB 1.253 39.958 39.000 -0.492 0.000 1.327 100 F HN 0.250 nan 8.300 nan 0.000 0.522 101 P HA -0.182 nan 4.420 nan 0.000 0.220 101 P C 0.603 177.206 177.300 -1.161 0.000 1.142 101 P CA 1.695 64.174 63.100 -1.034 0.000 0.801 101 P CB -0.179 30.537 31.700 -1.639 0.000 0.764 102 F N -2.069 117.728 119.950 -0.256 0.000 2.683 102 F HA 0.325 4.855 4.527 0.004 0.000 0.306 102 F C 0.988 176.826 175.800 0.064 0.000 1.102 102 F CA -0.547 57.405 58.000 -0.079 0.000 1.244 102 F CB 0.018 38.977 39.000 -0.068 0.000 1.029 102 F HN -0.236 nan 8.300 nan 0.000 0.545 103 L N 1.124 122.441 121.223 0.158 0.000 2.322 103 L HA 0.498 4.841 4.340 0.004 0.000 0.281 103 L C 0.056 177.022 176.870 0.161 0.000 1.014 103 L CA -1.183 53.802 54.840 0.243 0.000 0.815 103 L CB 1.836 44.039 42.059 0.241 0.000 1.247 103 L HN -0.248 nan 8.230 nan 0.000 0.421 104 V N 2.201 122.245 119.914 0.217 0.000 3.209 104 V HA -0.070 4.052 4.120 0.004 0.000 0.305 104 V C 0.258 176.410 176.094 0.096 0.000 1.127 104 V CA -0.196 62.191 62.300 0.146 0.000 1.235 104 V CB -0.189 31.738 31.823 0.173 0.000 0.987 104 V HN 0.678 nan 8.190 nan 0.000 0.499 105 K N 2.841 123.273 120.400 0.055 0.000 2.263 105 K HA 0.501 4.823 4.320 0.004 0.000 0.272 105 K C -0.618 175.997 176.600 0.025 0.000 1.033 105 K CA -0.419 55.882 56.287 0.023 0.000 0.884 105 K CB 1.482 33.978 32.500 -0.007 0.000 1.107 105 K HN 0.573 nan 8.250 nan 0.000 0.460 106 L N 4.021 125.249 121.223 0.008 0.000 2.315 106 L HA 0.057 4.399 4.340 0.004 0.000 0.283 106 L C 0.781 177.602 176.870 -0.082 0.000 1.089 106 L CA 0.047 54.884 54.840 -0.006 0.000 0.833 106 L CB 0.563 42.618 42.059 -0.007 0.000 1.170 106 L HN 0.736 nan 8.230 nan 0.000 0.442 107 E N 4.595 124.701 120.200 -0.155 0.000 2.216 107 E HA 0.145 4.498 4.350 0.004 0.000 0.192 107 E C -0.840 175.238 176.600 -0.870 0.000 0.973 107 E CA 0.739 56.800 56.400 -0.564 0.000 0.851 107 E CB 0.408 29.706 29.700 -0.670 0.000 0.804 107 E HN 0.455 nan 8.360 nan 0.000 0.477 108 F N -0.806 119.166 119.950 0.037 0.000 2.688 108 F HA 0.282 4.811 4.527 0.004 0.000 0.308 108 F C -0.396 175.425 175.800 0.034 0.000 1.117 108 F CA -1.190 56.851 58.000 0.069 0.000 0.976 108 F CB 1.461 40.545 39.000 0.140 0.000 1.291 108 F HN -0.292 nan 8.300 nan 0.000 0.439 109 S N 1.841 117.710 115.700 0.281 0.000 2.549 109 S HA 0.964 5.437 4.470 0.004 0.000 0.280 109 S C -1.320 173.485 174.600 0.343 0.000 1.109 109 S CA -0.614 57.691 58.200 0.175 0.000 0.905 109 S CB 2.624 65.895 63.200 0.118 0.000 1.081 109 S HN 1.174 nan 8.310 nan 0.000 0.477 110 F N -1.119 119.078 119.950 0.411 0.000 2.858 110 F HA 0.832 5.362 4.527 0.004 0.000 0.319 110 F C -1.644 174.313 175.800 0.261 0.000 1.166 110 F CA -1.149 57.018 58.000 0.278 0.000 0.899 110 F CB 0.655 39.721 39.000 0.110 0.000 1.332 110 F HN 0.911 nan 8.300 nan 0.000 0.461 111 K N -0.234 120.486 120.400 0.534 0.000 2.495 111 K HA 0.815 5.137 4.320 0.004 0.000 0.268 111 K C -2.022 174.732 176.600 0.257 0.000 1.008 111 K CA -0.796 55.680 56.287 0.314 0.000 0.882 111 K CB 2.935 35.443 32.500 0.014 0.000 1.443 111 K HN 0.768 nan 8.250 nan 0.000 0.447 112 D N -0.617 119.910 120.400 0.212 0.000 2.958 112 D HA 0.136 4.779 4.640 0.004 0.000 0.306 112 D C -0.144 176.188 176.300 0.054 0.000 1.226 112 D CA -0.734 53.337 54.000 0.118 0.000 1.032 112 D CB -0.167 40.684 40.800 0.085 0.000 1.400 112 D HN 0.569 nan 8.370 nan 0.000 0.587 113 N N -1.000 117.723 118.700 0.038 0.000 2.550 113 N HA 0.081 4.823 4.740 0.004 0.000 0.186 113 N C 0.660 176.169 175.510 -0.001 0.000 1.110 113 N CA 0.811 53.870 53.050 0.015 0.000 0.912 113 N CB 0.235 38.729 38.487 0.012 0.000 0.968 113 N HN 0.193 nan 8.380 nan 0.000 0.448 114 S N -1.344 114.361 115.700 0.008 0.000 3.084 114 S HA 0.237 4.709 4.470 0.004 0.000 0.262 114 S C -0.174 174.361 174.600 -0.108 0.000 1.081 114 S CA -0.366 57.814 58.200 -0.033 0.000 0.855 114 S CB 0.424 63.625 63.200 0.001 0.000 0.857 114 S HN 0.176 nan 8.310 nan 0.000 0.449 115 N N 1.213 119.878 118.700 -0.059 0.000 2.381 115 N HA 0.469 5.212 4.740 0.004 0.000 0.294 115 N C -1.526 173.803 175.510 -0.302 0.000 1.216 115 N CA -0.524 52.356 53.050 -0.282 0.000 0.803 115 N CB 1.062 39.177 38.487 -0.620 0.000 1.372 115 N HN 0.071 nan 8.380 nan 0.000 0.500 116 L N 1.879 122.753 121.223 -0.580 0.000 2.295 116 L HA 0.465 4.807 4.340 0.004 0.000 0.285 116 L C -0.759 175.797 176.870 -0.524 0.000 1.035 116 L CA -0.408 54.022 54.840 -0.684 0.000 0.806 116 L CB -0.220 41.275 42.059 -0.941 0.000 1.214 116 L HN 0.448 nan 8.230 nan 0.000 0.426 117 Y N 3.087 123.145 120.300 -0.403 0.000 2.485 117 Y HA 0.687 5.239 4.550 0.004 0.000 0.345 117 Y C 0.174 175.873 175.900 -0.336 0.000 0.998 117 Y CA -1.067 56.747 58.100 -0.477 0.000 1.059 117 Y CB 1.994 39.843 38.460 -1.019 0.000 1.234 117 Y HN 0.407 nan 8.280 nan 0.000 0.461 118 M N 3.224 122.776 119.600 -0.080 0.000 2.122 118 M HA 0.359 4.842 4.480 0.004 0.000 0.269 118 M C -1.675 174.614 176.300 -0.019 0.000 0.954 118 M CA -0.532 54.764 55.300 -0.007 0.000 0.998 118 M CB 1.991 34.636 32.600 0.075 0.000 1.755 118 M HN 0.299 nan 8.290 nan 0.000 0.459 119 V N 5.728 125.644 119.914 0.004 0.000 2.311 119 V HA 0.513 4.636 4.120 0.004 0.000 0.275 119 V C 0.223 176.398 176.094 0.136 0.000 1.022 119 V CA -0.260 62.067 62.300 0.045 0.000 0.830 119 V CB 1.231 33.048 31.823 -0.009 0.000 1.012 119 V HN 0.866 nan 8.190 nan 0.000 0.452 120 M N 2.521 122.222 119.600 0.169 0.000 2.849 120 M HA 0.692 5.175 4.480 0.004 0.000 0.299 120 M C -0.046 176.425 176.300 0.285 0.000 1.223 120 M CA -0.952 54.462 55.300 0.192 0.000 0.856 120 M CB 1.220 33.896 32.600 0.128 0.000 1.680 120 M HN 0.270 nan 8.290 nan 0.000 0.506 121 E N 0.713 121.012 120.200 0.166 0.000 2.413 121 E HA -0.008 4.345 4.350 0.004 0.000 0.263 121 E C -1.724 174.952 176.600 0.127 0.000 1.015 121 E CA 0.205 56.651 56.400 0.076 0.000 0.916 121 E CB 0.567 30.274 29.700 0.011 0.000 0.947 121 E HN 0.461 nan 8.360 nan 0.000 0.440 122 Y N 3.610 123.883 120.300 -0.045 0.000 2.404 122 Y HA 0.254 4.807 4.550 0.004 0.000 0.344 122 Y C -0.592 175.299 175.900 -0.015 0.000 0.970 122 Y CA -0.835 57.260 58.100 -0.008 0.000 1.180 122 Y CB 0.805 39.263 38.460 -0.002 0.000 1.138 122 Y HN 0.189 nan 8.280 nan 0.000 0.510 123 V N 7.483 127.127 119.914 -0.449 0.000 2.270 123 V HA 0.511 4.634 4.120 0.004 0.000 0.263 123 V C 0.909 176.628 176.094 -0.625 0.000 1.066 123 V CA 0.352 62.389 62.300 -0.438 0.000 0.857 123 V CB -0.170 31.560 31.823 -0.155 0.000 1.099 123 V HN 1.050 nan 8.190 nan 0.000 0.476 124 A N 4.854 127.100 122.820 -0.956 0.000 2.009 124 A HA -0.117 4.205 4.320 0.004 0.000 0.222 124 A C 2.219 179.651 177.584 -0.253 0.000 1.175 124 A CA 2.251 53.857 52.037 -0.718 0.000 0.651 124 A CB -1.040 17.514 19.000 -0.744 0.000 0.815 124 A HN 1.419 nan 8.150 nan 0.000 0.459 125 G N -1.282 107.349 108.800 -0.281 0.000 2.475 125 G HA2 0.272 4.235 3.960 0.004 0.000 0.220 125 G HA3 0.272 4.235 3.960 0.004 0.000 0.220 125 G C 1.319 176.277 174.900 0.097 0.000 1.125 125 G CA 1.191 46.486 45.100 0.324 0.000 0.755 125 G HN 1.863 nan 8.290 nan 0.000 0.565 126 G N -0.676 107.949 108.800 -0.292 0.000 2.615 126 G HA2 -0.149 3.813 3.960 0.004 0.000 0.218 126 G HA3 -0.149 3.813 3.960 0.004 0.000 0.218 126 G C -0.305 174.382 174.900 -0.355 0.000 1.339 126 G CA -0.049 44.530 45.100 -0.869 0.000 0.884 126 G HN 0.570 nan 8.290 nan 0.000 0.559 127 E N -0.810 119.176 120.200 -0.357 0.000 2.322 127 E HA 0.546 4.899 4.350 0.004 0.000 0.257 127 E C 1.493 178.037 176.600 -0.092 0.000 1.155 127 E CA -0.239 56.093 56.400 -0.112 0.000 0.936 127 E CB 0.991 30.681 29.700 -0.016 0.000 1.130 127 E HN 0.545 nan 8.360 nan 0.000 0.465 128 M N 1.083 120.715 119.600 0.054 0.000 2.492 128 M HA 0.097 4.580 4.480 0.004 0.000 0.255 128 M C 1.247 177.636 176.300 0.147 0.000 1.139 128 M CA 0.463 55.855 55.300 0.153 0.000 1.096 128 M CB 0.227 32.904 32.600 0.128 0.000 1.360 128 M HN 0.643 nan 8.290 nan 0.000 0.480 129 F N 1.145 121.087 119.950 -0.014 0.000 2.154 129 F HA -0.224 4.305 4.527 0.004 0.000 0.301 129 F C 1.983 177.768 175.800 -0.026 0.000 1.087 129 F CA 2.057 60.051 58.000 -0.010 0.000 1.274 129 F CB -0.272 38.723 39.000 -0.009 0.000 1.009 129 F HN 0.175 nan 8.300 nan 0.000 0.485 130 S N -0.350 115.434 115.700 0.140 0.000 2.343 130 S HA -0.212 4.260 4.470 0.004 0.000 0.212 130 S C 1.785 176.399 174.600 0.024 0.000 1.033 130 S CA 1.205 59.416 58.200 0.019 0.000 1.004 130 S CB -0.739 62.346 63.200 -0.192 0.000 0.977 130 S HN 0.467 nan 8.310 nan 0.000 0.427 131 H N 1.294 120.472 119.070 0.181 0.000 2.267 131 H HA -0.148 4.410 4.556 0.004 0.000 0.291 131 H C 2.224 177.653 175.328 0.168 0.000 1.094 131 H CA 1.737 57.962 56.048 0.295 0.000 1.227 131 H CB -1.216 28.868 29.762 0.536 0.000 1.351 131 H HN 0.225 nan 8.280 nan 0.000 0.483 132 L N 1.356 122.675 121.223 0.160 0.000 1.978 132 L HA -0.225 4.117 4.340 0.004 0.000 0.218 132 L C 2.372 179.054 176.870 -0.314 0.000 1.075 132 L CA 1.915 56.522 54.840 -0.389 0.000 0.767 132 L CB -0.358 41.415 42.059 -0.476 0.000 0.890 132 L HN 0.099 nan 8.230 nan 0.000 0.434 133 R N -0.562 119.774 120.500 -0.274 0.000 2.189 133 R HA -0.121 4.222 4.340 0.004 0.000 0.223 133 R C 2.312 178.554 176.300 -0.096 0.000 1.092 133 R CA 1.272 57.232 56.100 -0.233 0.000 0.989 133 R CB -0.597 29.523 30.300 -0.302 0.000 0.876 133 R HN 0.521 nan 8.270 nan 0.000 0.457 134 R N 1.151 121.640 120.500 -0.019 0.000 2.052 134 R HA -0.068 4.275 4.340 0.004 0.000 0.226 134 R C 2.255 178.557 176.300 0.004 0.000 1.145 134 R CA 1.105 57.222 56.100 0.027 0.000 0.952 134 R CB -0.380 29.983 30.300 0.106 0.000 0.847 134 R HN 0.126 nan 8.270 nan 0.000 0.431 135 I N -0.045 120.540 120.570 0.025 0.000 2.394 135 I HA 0.058 4.231 4.170 0.004 0.000 0.251 135 I C 1.286 177.380 176.117 -0.037 0.000 1.136 135 I CA 2.064 63.368 61.300 0.007 0.000 1.425 135 I CB 0.131 38.179 38.000 0.079 0.000 1.079 135 I HN 0.587 nan 8.210 nan 0.000 0.425 136 G N 0.545 109.286 108.800 -0.098 0.000 2.349 136 G HA2 -0.186 3.776 3.960 0.004 0.000 0.213 136 G HA3 -0.186 3.776 3.960 0.004 0.000 0.213 136 G C 0.297 175.106 174.900 -0.151 0.000 1.044 136 G CA 0.132 45.166 45.100 -0.110 0.000 0.633 136 G HN 0.729 nan 8.290 nan 0.000 0.506 137 R N -0.490 119.911 120.500 -0.164 0.000 2.825 137 R HA 0.569 4.912 4.340 0.004 0.000 0.274 137 R C -2.207 174.082 176.300 -0.018 0.000 1.026 137 R CA -0.913 55.075 56.100 -0.187 0.000 0.867 137 R CB -0.311 29.950 30.300 -0.066 0.000 1.268 137 R HN 0.337 nan 8.270 nan 0.000 0.491 138 F N 1.331 121.242 119.950 -0.065 0.000 2.443 138 F HA 0.429 4.958 4.527 0.004 0.000 0.335 138 F C 0.968 176.751 175.800 -0.027 0.000 1.104 138 F CA -0.928 57.018 58.000 -0.089 0.000 1.013 138 F CB 1.953 40.827 39.000 -0.209 0.000 1.136 138 F HN 0.633 nan 8.300 nan 0.000 0.470 139 S N 1.970 117.798 115.700 0.213 0.000 2.549 139 S HA 0.028 4.501 4.470 0.004 0.000 0.286 139 S C 1.026 175.660 174.600 0.056 0.000 1.314 139 S CA -0.448 57.805 58.200 0.088 0.000 1.062 139 S CB 0.419 63.632 63.200 0.021 0.000 0.865 139 S HN 0.708 nan 8.310 nan 0.000 0.498 140 E N 2.701 122.906 120.200 0.009 0.000 2.164 140 E HA -0.201 4.152 4.350 0.004 0.000 0.206 140 E C -0.849 175.679 176.600 -0.119 0.000 1.032 140 E CA 1.761 58.157 56.400 -0.008 0.000 0.832 140 E CB -1.522 28.167 29.700 -0.018 0.000 0.742 140 E HN 0.594 nan 8.360 nan 0.000 0.460 141 P HA -0.189 nan 4.420 nan 0.000 0.213 141 P C 1.217 178.416 177.300 -0.168 0.000 1.170 141 P CA 1.442 64.394 63.100 -0.248 0.000 0.898 141 P CB -0.199 31.348 31.700 -0.254 0.000 0.787 142 H N -0.589 118.315 119.070 -0.278 0.000 2.292 142 H HA -0.243 4.316 4.556 0.004 0.000 0.292 142 H C 1.818 176.937 175.328 -0.348 0.000 1.100 142 H CA 1.478 57.280 56.048 -0.410 0.000 1.238 142 H CB -0.290 29.224 29.762 -0.413 0.000 1.355 142 H HN -0.001 nan 8.280 nan 0.000 0.484 143 A N 0.898 123.762 122.820 0.074 0.000 1.841 143 A HA -0.243 4.079 4.320 0.004 0.000 0.216 143 A C 2.340 180.044 177.584 0.199 0.000 1.199 143 A CA 1.727 53.875 52.037 0.186 0.000 0.621 143 A CB -0.923 18.211 19.000 0.223 0.000 0.835 143 A HN 0.508 nan 8.150 nan 0.000 0.445 144 R N -1.726 118.877 120.500 0.172 0.000 2.159 144 R HA -0.263 4.080 4.340 0.004 0.000 0.249 144 R C 1.958 178.322 176.300 0.106 0.000 1.136 144 R CA 2.380 58.519 56.100 0.064 0.000 0.951 144 R CB -0.662 29.288 30.300 -0.583 0.000 0.876 144 R HN 0.511 nan 8.270 nan 0.000 0.440 145 F N 0.422 120.239 119.950 -0.223 0.000 2.063 145 F HA -0.317 4.213 4.527 0.004 0.000 0.298 145 F C 1.729 177.419 175.800 -0.184 0.000 1.109 145 F CA 1.678 59.496 58.000 -0.303 0.000 1.212 145 F CB -0.726 37.954 39.000 -0.534 0.000 0.973 145 F HN 0.066 nan 8.300 nan 0.000 0.480 146 Y N 0.420 120.748 120.300 0.046 0.000 2.034 146 Y HA -0.160 4.393 4.550 0.004 0.000 0.269 146 Y C 2.785 178.650 175.900 -0.058 0.000 1.125 146 Y CA 0.911 58.955 58.100 -0.093 0.000 1.097 146 Y CB -1.801 36.694 38.460 0.058 0.000 0.978 146 Y HN 0.134 nan 8.280 nan 0.000 0.480 147 A N 0.540 123.521 122.820 0.269 0.000 1.923 147 A HA -0.360 3.962 4.320 0.004 0.000 0.222 147 A C 2.528 180.293 177.584 0.301 0.000 1.258 147 A CA 3.275 55.482 52.037 0.284 0.000 0.670 147 A CB -1.595 17.659 19.000 0.424 0.000 0.834 147 A HN 0.549 nan 8.150 nan 0.000 0.470 148 A N -0.235 122.776 122.820 0.318 0.000 1.915 148 A HA -0.336 3.986 4.320 0.004 0.000 0.220 148 A C 2.153 179.829 177.584 0.153 0.000 1.198 148 A CA 2.314 54.499 52.037 0.246 0.000 0.647 148 A CB -0.831 18.145 19.000 -0.041 0.000 0.825 148 A HN 0.846 nan 8.150 nan 0.000 0.456 149 Q N -1.253 118.480 119.800 -0.112 0.000 2.137 149 Q HA -0.051 4.291 4.340 0.004 0.000 0.198 149 Q C 1.884 177.836 176.000 -0.079 0.000 0.960 149 Q CA 1.071 56.692 55.803 -0.303 0.000 0.847 149 Q CB -0.422 27.779 28.738 -0.894 0.000 0.915 149 Q HN 0.510 nan 8.270 nan 0.000 0.448 150 I N 1.522 122.080 120.570 -0.020 0.000 2.127 150 I HA -0.228 3.945 4.170 0.004 0.000 0.241 150 I C 2.461 178.602 176.117 0.041 0.000 1.075 150 I CA 0.655 61.949 61.300 -0.011 0.000 1.334 150 I CB -1.277 36.619 38.000 -0.172 0.000 1.040 150 I HN 0.031 nan 8.210 nan 0.000 0.405 151 V N 0.771 120.719 119.914 0.056 0.000 2.231 151 V HA -0.331 3.792 4.120 0.004 0.000 0.250 151 V C 2.678 178.949 176.094 0.295 0.000 1.058 151 V CA 2.016 64.423 62.300 0.178 0.000 1.022 151 V CB -0.566 31.355 31.823 0.164 0.000 0.640 151 V HN 0.340 nan 8.190 nan 0.000 0.445 152 L N -0.474 120.948 121.223 0.332 0.000 2.013 152 L HA -0.248 4.094 4.340 0.004 0.000 0.212 152 L C 2.635 179.897 176.870 0.654 0.000 1.073 152 L CA 2.369 57.475 54.840 0.443 0.000 0.753 152 L CB -0.996 41.393 42.059 0.549 0.000 0.890 152 L HN 0.481 nan 8.230 nan 0.000 0.432 153 T N -0.574 114.458 114.554 0.797 0.000 2.665 153 T HA -0.236 4.117 4.350 0.004 0.000 0.268 153 T C 1.598 176.620 174.700 0.537 0.000 1.035 153 T CA 1.632 64.266 62.100 0.890 0.000 1.151 153 T CB -0.531 68.771 68.868 0.724 0.000 0.862 153 T HN 0.067 nan 8.240 nan 0.000 0.438 154 F N 1.472 121.505 119.950 0.139 0.000 2.146 154 F HA 0.042 4.571 4.527 0.004 0.000 0.298 154 F C 2.589 178.374 175.800 -0.026 0.000 1.096 154 F CA 0.642 58.609 58.000 -0.054 0.000 1.275 154 F CB -0.762 37.916 39.000 -0.537 0.000 1.008 154 F HN 0.245 nan 8.300 nan 0.000 0.480 155 E N -0.935 119.453 120.200 0.314 0.000 2.160 155 E HA -0.298 4.055 4.350 0.004 0.000 0.195 155 E C 2.148 178.845 176.600 0.161 0.000 0.991 155 E CA 1.322 57.856 56.400 0.223 0.000 0.810 155 E CB -0.350 29.462 29.700 0.186 0.000 0.742 155 E HN 0.516 nan 8.360 nan 0.000 0.466 156 Y N 0.873 121.171 120.300 -0.004 0.000 2.153 156 Y HA -0.073 4.479 4.550 0.004 0.000 0.289 156 Y C 1.981 177.767 175.900 -0.190 0.000 1.119 156 Y CA 1.280 59.234 58.100 -0.244 0.000 1.116 156 Y CB -0.476 37.450 38.460 -0.889 0.000 1.004 156 Y HN -0.036 nan 8.280 nan 0.000 0.501 157 L N -0.138 121.260 121.223 0.293 0.000 2.013 157 L HA -0.324 4.018 4.340 0.004 0.000 0.212 157 L C 2.353 179.274 176.870 0.086 0.000 1.073 157 L CA 2.082 57.027 54.840 0.176 0.000 0.753 157 L CB -0.969 41.155 42.059 0.108 0.000 0.890 157 L HN 0.380 nan 8.230 nan 0.000 0.432 158 H N -1.760 117.277 119.070 -0.054 0.000 2.521 158 H HA -0.081 4.478 4.556 0.004 0.000 0.286 158 H C 2.425 177.706 175.328 -0.077 0.000 1.034 158 H CA 0.921 56.952 56.048 -0.029 0.000 1.278 158 H CB -0.292 29.529 29.762 0.098 0.000 1.386 158 H HN 0.232 nan 8.280 nan 0.000 0.567 159 S N 0.306 115.988 115.700 -0.030 0.000 2.382 159 S HA -0.080 4.392 4.470 0.004 0.000 0.228 159 S C 1.167 175.645 174.600 -0.203 0.000 1.027 159 S CA 0.658 58.773 58.200 -0.142 0.000 0.991 159 S CB -0.051 62.977 63.200 -0.287 0.000 0.823 159 S HN 0.172 nan 8.310 nan 0.000 0.469 160 L N 2.636 123.673 121.223 -0.310 0.000 2.912 160 L HA 0.411 4.753 4.340 0.004 0.000 0.240 160 L C 0.138 176.845 176.870 -0.271 0.000 1.262 160 L CA 0.133 54.752 54.840 -0.367 0.000 1.058 160 L CB -0.759 40.834 42.059 -0.777 0.000 1.383 160 L HN 0.217 nan 8.230 nan 0.000 0.512 161 D N -0.093 120.208 120.400 -0.165 0.000 2.811 161 D HA -0.245 4.397 4.640 0.004 0.000 0.231 161 D C 0.136 176.345 176.300 -0.152 0.000 1.157 161 D CA 0.697 54.624 54.000 -0.123 0.000 0.716 161 D CB -0.743 40.010 40.800 -0.079 0.000 1.077 161 D HN 0.291 nan 8.370 nan 0.000 0.428 162 L N 1.009 122.113 121.223 -0.200 0.000 2.307 162 L HA 0.553 4.896 4.340 0.004 0.000 0.284 162 L C 0.535 177.242 176.870 -0.272 0.000 1.023 162 L CA -0.718 54.014 54.840 -0.181 0.000 0.810 162 L CB 2.142 44.103 42.059 -0.163 0.000 1.231 162 L HN 0.084 nan 8.230 nan 0.000 0.423 163 I N 1.830 122.292 120.570 -0.181 0.000 2.411 163 I HA 0.126 4.299 4.170 0.004 0.000 0.284 163 I C 0.032 176.114 176.117 -0.059 0.000 1.012 163 I CA -0.460 60.706 61.300 -0.223 0.000 1.119 163 I CB 1.253 39.163 38.000 -0.150 0.000 1.261 163 I HN 0.716 nan 8.210 nan 0.000 0.448 164 Y N 8.653 128.804 120.300 -0.249 0.000 2.145 164 Y HA -0.156 4.396 4.550 0.004 0.000 0.286 164 Y C 1.702 177.557 175.900 -0.075 0.000 1.145 164 Y CA 2.283 60.269 58.100 -0.189 0.000 1.148 164 Y CB 0.121 38.338 38.460 -0.406 0.000 0.981 164 Y HN 0.738 nan 8.280 nan 0.000 0.507 165 R N -0.787 119.762 120.500 0.083 0.000 3.977 165 R HA -0.272 4.070 4.340 0.004 0.000 0.428 165 R C -0.429 175.884 176.300 0.022 0.000 1.079 165 R CA 1.245 57.364 56.100 0.031 0.000 1.269 165 R CB -2.180 28.129 30.300 0.016 0.000 1.856 165 R HN 0.445 nan 8.270 nan 0.000 0.551 166 D N 0.258 120.634 120.400 -0.040 0.000 2.945 166 D HA 0.207 4.850 4.640 0.004 0.000 0.369 166 D C -1.288 175.183 176.300 0.286 0.000 1.294 166 D CA -0.411 53.542 54.000 -0.080 0.000 0.778 166 D CB 0.467 40.997 40.800 -0.449 0.000 1.188 166 D HN 0.032 nan 8.370 nan 0.000 0.479 167 L N 2.422 123.860 121.223 0.358 0.000 2.278 167 L HA 0.481 4.824 4.340 0.004 0.000 0.287 167 L C -0.366 176.476 176.870 -0.048 0.000 1.072 167 L CA 0.363 55.376 54.840 0.288 0.000 0.819 167 L CB 0.025 42.309 42.059 0.375 0.000 1.176 167 L HN 0.208 nan 8.230 nan 0.000 0.435 168 K N 3.485 123.800 120.400 -0.142 0.000 2.578 168 K HA 0.588 4.911 4.320 0.004 0.000 0.287 168 K C -2.754 173.799 176.600 -0.078 0.000 1.010 168 K CA -1.455 54.595 56.287 -0.396 0.000 0.889 168 K CB 0.815 32.971 32.500 -0.574 0.000 1.514 168 K HN -0.016 nan 8.250 nan 0.000 0.424 169 P HA -0.107 nan 4.420 nan 0.000 0.217 169 P C 0.271 177.644 177.300 0.121 0.000 1.151 169 P CA 1.245 64.416 63.100 0.118 0.000 0.828 169 P CB 0.094 31.907 31.700 0.189 0.000 0.788 170 E N -0.084 120.184 120.200 0.112 0.000 2.265 170 E HA -0.149 4.204 4.350 0.004 0.000 0.196 170 E C 0.978 177.581 176.600 0.005 0.000 0.996 170 E CA 0.944 57.368 56.400 0.041 0.000 0.832 170 E CB -1.099 28.550 29.700 -0.084 0.000 0.756 170 E HN 0.361 nan 8.360 nan 0.000 0.491 171 N N -0.170 118.525 118.700 -0.009 0.000 2.370 171 N HA 0.122 4.865 4.740 0.004 0.000 0.198 171 N C -0.938 174.585 175.510 0.021 0.000 1.156 171 N CA 0.179 53.228 53.050 -0.003 0.000 0.839 171 N CB 0.329 38.822 38.487 0.009 0.000 0.989 171 N HN 0.050 nan 8.380 nan 0.000 0.468 172 L N 0.854 122.090 121.223 0.022 0.000 2.325 172 L HA 0.460 4.803 4.340 0.004 0.000 0.281 172 L C -0.721 176.154 176.870 0.009 0.000 1.004 172 L CA -0.389 54.455 54.840 0.006 0.000 0.823 172 L CB 1.677 43.715 42.059 -0.035 0.000 1.236 172 L HN -0.095 nan 8.230 nan 0.000 0.415 173 L N 4.426 125.663 121.223 0.025 0.000 2.282 173 L HA 0.510 4.853 4.340 0.004 0.000 0.288 173 L C -0.094 176.784 176.870 0.014 0.000 1.033 173 L CA -0.595 54.261 54.840 0.027 0.000 0.807 173 L CB 1.490 43.588 42.059 0.065 0.000 1.209 173 L HN 0.483 nan 8.230 nan 0.000 0.423 174 I N 3.326 123.910 120.570 0.023 0.000 2.357 174 I HA -0.034 4.138 4.170 0.004 0.000 0.300 174 I C 0.539 176.676 176.117 0.033 0.000 1.159 174 I CA -0.369 60.951 61.300 0.032 0.000 1.339 174 I CB -0.115 37.907 38.000 0.037 0.000 1.458 174 I HN 0.690 nan 8.210 nan 0.000 0.577 175 D N 4.373 124.799 120.400 0.042 0.000 2.307 175 D HA -0.178 4.464 4.640 0.004 0.000 0.234 175 D C 0.878 177.178 176.300 0.001 0.000 1.308 175 D CA 0.198 54.198 54.000 0.000 0.000 0.886 175 D CB 0.788 41.621 40.800 0.055 0.000 1.202 175 D HN 0.424 nan 8.370 nan 0.000 0.479 176 Q N -0.797 118.938 119.800 -0.107 0.000 2.364 176 Q HA -0.130 4.213 4.340 0.004 0.000 0.209 176 Q C 1.415 177.507 176.000 0.154 0.000 0.977 176 Q CA 1.500 57.261 55.803 -0.071 0.000 0.885 176 Q CB -0.105 28.520 28.738 -0.189 0.000 0.941 176 Q HN 0.570 nan 8.270 nan 0.000 0.464 177 Q N -1.845 118.046 119.800 0.151 0.000 2.282 177 Q HA 0.253 4.596 4.340 0.004 0.000 0.206 177 Q C 0.699 176.878 176.000 0.299 0.000 0.878 177 Q CA 0.413 56.346 55.803 0.218 0.000 0.944 177 Q CB 1.188 30.041 28.738 0.192 0.000 1.100 177 Q HN 0.434 nan 8.270 nan 0.000 0.509 178 G N 0.396 109.336 108.800 0.232 0.000 2.213 178 G HA2 -0.255 3.707 3.960 0.004 0.000 0.226 178 G HA3 -0.255 3.707 3.960 0.004 0.000 0.226 178 G C -0.349 174.761 174.900 0.350 0.000 0.992 178 G CA -0.516 44.691 45.100 0.178 0.000 0.632 178 G HN 0.261 nan 8.290 nan 0.000 0.511 179 Y N 2.147 122.599 120.300 0.253 0.000 2.316 179 Y HA 0.569 5.121 4.550 0.004 0.000 0.331 179 Y C 1.502 177.461 175.900 0.098 0.000 1.083 179 Y CA -0.665 57.544 58.100 0.183 0.000 1.206 179 Y CB 0.653 39.245 38.460 0.219 0.000 1.195 179 Y HN 0.455 nan 8.280 nan 0.000 0.497 180 I N 1.205 121.836 120.570 0.102 0.000 2.823 180 I HA 0.434 4.607 4.170 0.004 0.000 0.290 180 I C -0.768 175.439 176.117 0.150 0.000 1.091 180 I CA -0.673 60.630 61.300 0.005 0.000 1.365 180 I CB 1.510 39.403 38.000 -0.179 0.000 1.427 180 I HN 0.609 nan 8.210 nan 0.000 0.583 181 Q N 4.027 123.895 119.800 0.113 0.000 2.263 181 Q HA 0.458 4.801 4.340 0.004 0.000 0.266 181 Q C -1.676 174.393 176.000 0.114 0.000 1.002 181 Q CA -0.590 55.305 55.803 0.154 0.000 0.790 181 Q CB 2.167 30.974 28.738 0.116 0.000 1.272 181 Q HN 0.689 nan 8.270 nan 0.000 0.435 182 V N 2.994 122.992 119.914 0.139 0.000 2.530 182 V HA 0.555 4.678 4.120 0.004 0.000 0.282 182 V C 0.209 176.365 176.094 0.104 0.000 1.048 182 V CA -0.115 62.230 62.300 0.075 0.000 0.997 182 V CB 1.336 33.160 31.823 0.002 0.000 0.987 182 V HN 0.826 nan 8.190 nan 0.000 0.477 183 T N 2.857 117.441 114.554 0.049 0.000 2.906 183 T HA 0.463 4.815 4.350 0.004 0.000 0.295 183 T C -0.929 173.743 174.700 -0.046 0.000 1.075 183 T CA -0.249 61.893 62.100 0.069 0.000 1.005 183 T CB 1.175 70.100 68.868 0.095 0.000 1.136 183 T HN 0.939 nan 8.240 nan 0.000 0.498 184 D N 1.613 122.008 120.400 -0.008 0.000 4.494 184 D HA -0.136 4.507 4.640 0.004 0.000 0.243 184 D C -0.492 175.630 176.300 -0.298 0.000 1.082 184 D CA 0.258 54.198 54.000 -0.099 0.000 1.170 184 D CB -0.842 39.845 40.800 -0.188 0.000 0.792 184 D HN 0.536 nan 8.370 nan 0.000 0.376 185 F N 0.848 120.792 119.950 -0.011 0.000 2.693 185 F HA 0.234 4.763 4.527 0.004 0.000 0.303 185 F C 2.244 178.044 175.800 0.001 0.000 1.097 185 F CA 0.348 58.336 58.000 -0.020 0.000 1.330 185 F CB 0.463 39.517 39.000 0.090 0.000 1.067 185 F HN 0.400 nan 8.300 nan 0.000 0.565 186 G N 0.977 109.835 108.800 0.097 0.000 2.777 186 G HA2 -0.323 3.640 3.960 0.004 0.000 0.217 186 G HA3 -0.323 3.640 3.960 0.004 0.000 0.217 186 G C 1.467 176.485 174.900 0.197 0.000 1.295 186 G CA 0.967 46.165 45.100 0.163 0.000 0.800 186 G HN 0.197 nan 8.290 nan 0.000 0.637 187 F N 2.451 122.221 119.950 -0.300 0.000 2.287 187 F HA 0.170 4.700 4.527 0.004 0.000 0.301 187 F C 2.433 178.141 175.800 -0.153 0.000 1.069 187 F CA -0.318 57.473 58.000 -0.349 0.000 1.372 187 F CB -1.387 37.435 39.000 -0.296 0.000 1.056 187 F HN 0.268 nan 8.300 nan 0.000 0.523 188 A N 0.482 123.328 122.820 0.044 0.000 2.504 188 A HA 0.254 4.576 4.320 0.004 0.000 0.257 188 A C 0.561 178.279 177.584 0.223 0.000 1.136 188 A CA 0.352 52.435 52.037 0.077 0.000 0.823 188 A CB 0.022 19.140 19.000 0.197 0.000 1.085 188 A HN 0.350 nan 8.150 nan 0.000 0.521 189 K N -1.117 119.395 120.400 0.186 0.000 2.600 189 K HA 0.354 4.676 4.320 0.004 0.000 0.262 189 K C -1.175 175.493 176.600 0.113 0.000 0.935 189 K CA -0.447 55.948 56.287 0.181 0.000 0.866 189 K CB 1.056 33.658 32.500 0.169 0.000 1.354 189 K HN 0.883 nan 8.250 nan 0.000 0.419 190 R N 3.525 124.098 120.500 0.121 0.000 2.275 190 R HA 0.555 4.898 4.340 0.004 0.000 0.326 190 R C -1.019 175.306 176.300 0.043 0.000 0.973 190 R CA -0.428 55.692 56.100 0.034 0.000 0.854 190 R CB 1.025 31.297 30.300 -0.046 0.000 1.156 190 R HN 0.419 nan 8.270 nan 0.000 0.487 191 V N 0.306 120.227 119.914 0.011 0.000 3.182 191 V HA 0.715 4.837 4.120 0.004 0.000 0.308 191 V C -1.724 174.370 176.094 0.001 0.000 1.240 191 V CA -1.094 61.219 62.300 0.022 0.000 1.063 191 V CB 2.255 34.099 31.823 0.035 0.000 1.076 191 V HN 0.612 nan 8.190 nan 0.000 0.446 192 K N 0.703 121.113 120.400 0.017 0.000 2.463 192 K HA 0.847 5.169 4.320 0.004 0.000 0.255 192 K C 0.023 176.639 176.600 0.026 0.000 0.942 192 K CA 0.782 57.078 56.287 0.014 0.000 0.814 192 K CB 0.945 33.452 32.500 0.012 0.000 1.122 192 K HN 2.281 nan 8.250 nan 0.000 0.425 193 G N 3.011 111.819 108.800 0.013 0.000 2.545 193 G HA2 -0.210 3.753 3.960 0.004 0.000 0.216 193 G HA3 -0.210 3.753 3.960 0.004 0.000 0.216 193 G C -1.154 173.717 174.900 -0.049 0.000 1.314 193 G CA -0.489 44.615 45.100 0.007 0.000 0.906 193 G HN 0.657 nan 8.290 nan 0.000 0.563 194 R N -0.057 120.369 120.500 -0.123 0.000 2.528 194 R HA 0.679 5.021 4.340 0.004 0.000 0.271 194 R C -0.016 176.014 176.300 -0.449 0.000 1.056 194 R CA 0.100 55.954 56.100 -0.409 0.000 1.117 194 R CB 0.910 30.798 30.300 -0.686 0.000 1.085 194 R HN 0.665 nan 8.270 nan 0.000 0.530 195 T N -0.741 113.395 114.554 -0.696 0.000 2.916 195 T HA 0.478 4.830 4.350 0.004 0.000 0.292 195 T C -0.574 173.697 174.700 -0.714 0.000 1.064 195 T CA -0.955 60.938 62.100 -0.345 0.000 1.011 195 T CB 1.424 70.126 68.868 -0.278 0.000 1.152 195 T HN 0.419 nan 8.240 nan 0.000 0.510 199 C N 2.037 121.372 119.300 0.058 0.000 2.350 199 C HA 0.987 5.449 4.460 0.004 0.000 0.348 199 C C 0.945 175.970 174.990 0.058 0.000 1.260 199 C CA 0.553 59.553 59.018 -0.031 0.000 1.966 199 C CB 0.274 27.991 27.740 -0.038 0.000 2.380 199 C HN 0.995 nan 8.230 nan 0.000 0.535 200 G N 2.590 111.489 108.800 0.166 0.000 2.351 200 G HA2 0.280 4.242 3.960 0.004 0.000 0.353 200 G HA3 0.280 4.242 3.960 0.004 0.000 0.353 200 G C -1.132 173.884 174.900 0.193 0.000 1.358 200 G CA -0.678 44.543 45.100 0.201 0.000 0.995 200 G HN 0.574 nan 8.290 nan 0.000 0.611 201 T N 3.296 117.954 114.554 0.173 0.000 2.772 201 T HA 0.581 4.933 4.350 0.004 0.000 0.288 201 T C -1.015 173.830 174.700 0.241 0.000 0.994 201 T CA -0.660 61.546 62.100 0.177 0.000 0.951 201 T CB 2.064 71.005 68.868 0.123 0.000 0.933 201 T HN 0.379 nan 8.240 nan 0.000 0.447 202 P HA -0.309 nan 4.420 nan 0.000 0.211 202 P C 1.354 178.828 177.300 0.291 0.000 1.038 202 P CA 1.614 64.889 63.100 0.290 0.000 0.988 202 P CB 0.117 31.909 31.700 0.155 0.000 0.758 203 E N -1.923 118.451 120.200 0.290 0.000 2.271 203 E HA -0.245 4.107 4.350 0.004 0.000 0.209 203 E C 1.171 177.966 176.600 0.324 0.000 1.046 203 E CA 1.577 58.177 56.400 0.332 0.000 0.840 203 E CB -0.760 29.191 29.700 0.419 0.000 0.738 203 E HN 0.481 nan 8.360 nan 0.000 0.470 204 Y N -0.108 120.329 120.300 0.228 0.000 2.636 204 Y HA 0.297 4.850 4.550 0.004 0.000 0.260 204 Y C 0.205 176.258 175.900 0.256 0.000 1.177 204 Y CA -0.261 57.995 58.100 0.259 0.000 1.209 204 Y CB 0.471 39.059 38.460 0.213 0.000 1.166 204 Y HN -0.120 nan 8.280 nan 0.000 0.531 205 L N 0.606 122.000 121.223 0.285 0.000 2.276 205 L HA 0.599 4.942 4.340 0.004 0.000 0.286 205 L C 0.859 177.602 176.870 -0.212 0.000 1.061 205 L CA -0.938 53.936 54.840 0.057 0.000 0.807 205 L CB 0.862 42.910 42.059 -0.019 0.000 1.177 205 L HN 0.138 nan 8.230 nan 0.000 0.429 206 A N 5.780 128.291 122.820 -0.516 0.000 2.482 206 A HA 0.172 4.494 4.320 0.004 0.000 0.249 206 A C -1.706 175.372 177.584 -0.844 0.000 1.114 206 A CA -0.350 50.958 52.037 -1.215 0.000 0.797 206 A CB -0.405 18.141 19.000 -0.756 0.000 1.067 206 A HN 0.659 nan 8.150 nan 0.000 0.514 207 P HA 0.115 nan 4.420 nan 0.000 0.245 207 P C 0.684 177.780 177.300 -0.339 0.000 1.199 207 P CA 0.539 63.322 63.100 -0.530 0.000 0.807 207 P CB 0.206 31.610 31.700 -0.493 0.000 1.002 208 E N 0.476 120.478 120.200 -0.329 0.000 2.065 208 E HA -0.198 4.155 4.350 0.004 0.000 0.201 208 E C 1.899 178.428 176.600 -0.119 0.000 1.016 208 E CA 1.390 57.685 56.400 -0.174 0.000 0.818 208 E CB -1.240 28.397 29.700 -0.104 0.000 0.749 208 E HN 0.222 nan 8.360 nan 0.000 0.453 209 I N 0.279 120.764 120.570 -0.143 0.000 2.052 209 I HA -0.329 3.844 4.170 0.004 0.000 0.235 209 I C 2.202 178.249 176.117 -0.116 0.000 1.046 209 I CA 1.266 62.523 61.300 -0.072 0.000 1.308 209 I CB -0.491 37.363 38.000 -0.244 0.000 1.031 209 I HN 0.060 nan 8.210 nan 0.000 0.395 210 I N 0.673 121.114 120.570 -0.215 0.000 2.094 210 I HA -0.373 3.800 4.170 0.004 0.000 0.236 210 I C 2.372 178.378 176.117 -0.185 0.000 1.016 210 I CA 1.907 63.041 61.300 -0.277 0.000 1.294 210 I CB -0.638 37.170 38.000 -0.320 0.000 1.006 210 I HN 0.206 nan 8.210 nan 0.000 0.397 211 L N 0.996 122.132 121.223 -0.145 0.000 2.447 211 L HA -0.141 4.201 4.340 0.004 0.000 0.225 211 L C 0.551 177.390 176.870 -0.052 0.000 1.148 211 L CA 0.627 55.413 54.840 -0.090 0.000 0.808 211 L CB -1.137 40.875 42.059 -0.079 0.000 0.928 211 L HN 0.593 nan 8.230 nan 0.000 0.448 212 S N -0.380 115.294 115.700 -0.044 0.000 3.454 212 S HA -0.194 4.278 4.470 0.004 0.000 0.508 212 S C 0.313 174.922 174.600 0.015 0.000 0.738 212 S CA 0.938 59.144 58.200 0.010 0.000 1.383 212 S CB -1.265 61.956 63.200 0.036 0.000 0.945 212 S HN 0.649 nan 8.310 nan 0.000 0.768 213 K N 0.969 121.335 120.400 -0.056 0.000 2.585 213 K HA 0.499 4.821 4.320 0.004 0.000 0.210 213 K C 0.828 177.204 176.600 -0.373 0.000 1.504 213 K CA -0.047 56.184 56.287 -0.093 0.000 1.029 213 K CB 1.255 33.712 32.500 -0.072 0.000 1.332 213 K HN 1.599 nan 8.250 nan 0.000 0.569 214 G N 2.382 110.788 108.800 -0.656 0.000 2.328 214 G HA2 -0.105 3.857 3.960 0.004 0.000 0.244 214 G HA3 -0.105 3.857 3.960 0.004 0.000 0.244 214 G C -0.534 173.909 174.900 -0.763 0.000 1.317 214 G CA -0.763 43.514 45.100 -1.373 0.000 1.261 214 G HN 0.193 nan 8.290 nan 0.000 0.648 215 Y N 0.696 120.692 120.300 -0.507 0.000 2.240 215 Y HA 0.795 5.348 4.550 0.004 0.000 0.341 215 Y C 0.442 176.192 175.900 -0.250 0.000 1.326 215 Y CA -0.595 57.326 58.100 -0.298 0.000 1.569 215 Y CB 0.505 38.842 38.460 -0.205 0.000 1.426 215 Y HN 0.741 nan 8.280 nan 0.000 0.587 216 N N -2.400 116.405 118.700 0.175 0.000 3.344 216 N HA 0.190 4.932 4.740 0.004 0.000 0.296 216 N C -0.177 175.429 175.510 0.159 0.000 1.571 216 N CA -0.680 52.436 53.050 0.110 0.000 0.844 216 N CB 0.696 39.204 38.487 0.035 0.000 1.718 216 N HN 0.600 nan 8.380 nan 0.000 0.589 217 K N -1.112 119.349 120.400 0.103 0.000 2.242 217 K HA -0.234 4.088 4.320 0.004 0.000 0.206 217 K C 1.676 178.437 176.600 0.269 0.000 1.045 217 K CA 1.877 58.212 56.287 0.081 0.000 0.930 217 K CB -0.816 31.776 32.500 0.153 0.000 0.726 217 K HN 0.489 nan 8.250 nan 0.000 0.462 218 A N 2.080 125.093 122.820 0.322 0.000 1.882 218 A HA -0.241 4.082 4.320 0.004 0.000 0.220 218 A C 2.443 180.243 177.584 0.360 0.000 1.253 218 A CA 2.430 54.723 52.037 0.426 0.000 0.664 218 A CB -1.280 17.886 19.000 0.277 0.000 0.838 218 A HN 0.167 nan 8.150 nan 0.000 0.460 219 V N 0.461 120.489 119.914 0.190 0.000 2.481 219 V HA -0.370 3.752 4.120 0.004 0.000 0.263 219 V C 2.141 178.352 176.094 0.196 0.000 1.108 219 V CA 2.592 64.946 62.300 0.090 0.000 1.113 219 V CB -0.912 30.837 31.823 -0.123 0.000 0.684 219 V HN 0.574 nan 8.190 nan 0.000 0.467 220 D N -1.479 119.034 120.400 0.188 0.000 2.097 220 D HA -0.159 4.484 4.640 0.004 0.000 0.197 220 D C 1.868 178.274 176.300 0.176 0.000 0.984 220 D CA 1.432 55.586 54.000 0.257 0.000 0.826 220 D CB -0.263 40.701 40.800 0.273 0.000 0.973 220 D HN 0.657 nan 8.370 nan 0.000 0.460 221 W N 0.880 122.417 121.300 0.396 0.000 2.335 221 W HA -0.158 4.505 4.660 0.004 0.000 0.311 221 W C 2.482 179.148 176.519 0.245 0.000 1.213 221 W CA 0.353 57.842 57.345 0.239 0.000 1.274 221 W CB -0.768 28.827 29.460 0.225 0.000 1.148 221 W HN 0.102 nan 8.180 nan 0.000 0.498 222 W N 1.605 123.090 121.300 0.308 0.000 2.317 222 W HA -0.309 4.354 4.660 0.004 0.000 0.318 222 W C 2.176 178.786 176.519 0.151 0.000 1.227 222 W CA 2.818 60.278 57.345 0.190 0.000 1.269 222 W CB -1.130 28.411 29.460 0.135 0.000 1.155 222 W HN -0.053 nan 8.180 nan 0.000 0.484 223 A N 1.068 124.192 122.820 0.506 0.000 1.997 223 A HA -0.268 4.054 4.320 0.004 0.000 0.221 223 A C 1.983 179.705 177.584 0.229 0.000 1.172 223 A CA 2.115 54.396 52.037 0.406 0.000 0.645 223 A CB -1.208 18.067 19.000 0.459 0.000 0.813 223 A HN 0.401 nan 8.150 nan 0.000 0.454 224 L N -0.029 121.285 121.223 0.152 0.000 2.141 224 L HA 0.018 4.361 4.340 0.004 0.000 0.209 224 L C 2.236 179.122 176.870 0.026 0.000 1.094 224 L CA 2.121 56.993 54.840 0.053 0.000 0.763 224 L CB -1.162 40.903 42.059 0.010 0.000 0.908 224 L HN 0.268 nan 8.230 nan 0.000 0.437 225 G N -0.883 107.906 108.800 -0.018 0.000 2.404 225 G HA2 -0.215 3.747 3.960 0.004 0.000 0.215 225 G HA3 -0.215 3.747 3.960 0.004 0.000 0.215 225 G C 1.637 176.452 174.900 -0.143 0.000 1.174 225 G CA 1.060 46.085 45.100 -0.125 0.000 0.780 225 G HN 0.401 nan 8.290 nan 0.000 0.537 226 V N 0.164 119.939 119.914 -0.233 0.000 2.626 226 V HA -0.036 4.087 4.120 0.004 0.000 0.252 226 V C 2.493 178.487 176.094 -0.166 0.000 1.067 226 V CA 1.959 64.071 62.300 -0.312 0.000 1.081 226 V CB -0.172 31.350 31.823 -0.501 0.000 0.686 226 V HN 0.225 nan 8.190 nan 0.000 0.468 227 L N 0.187 121.410 121.223 0.000 0.000 1.988 227 L HA -0.007 4.336 4.340 0.004 0.000 0.207 227 L C 2.398 179.325 176.870 0.095 0.000 1.071 227 L CA 2.334 57.273 54.840 0.164 0.000 0.744 227 L CB -0.586 41.627 42.059 0.257 0.000 0.893 227 L HN 0.307 nan 8.230 nan 0.000 0.433 228 I N -1.318 119.274 120.570 0.037 0.000 2.118 228 I HA -0.393 3.780 4.170 0.004 0.000 0.241 228 I C 2.514 178.588 176.117 -0.072 0.000 1.070 228 I CA 2.066 63.347 61.300 -0.032 0.000 1.327 228 I CB -0.859 37.044 38.000 -0.162 0.000 1.034 228 I HN 0.378 nan 8.210 nan 0.000 0.405 229 Y N 1.838 122.027 120.300 -0.185 0.000 2.069 229 Y HA -0.365 4.188 4.550 0.004 0.000 0.278 229 Y C 2.705 178.515 175.900 -0.151 0.000 1.175 229 Y CA 2.492 60.500 58.100 -0.155 0.000 1.134 229 Y CB -0.446 37.904 38.460 -0.184 0.000 0.965 229 Y HN 0.262 nan 8.280 nan 0.000 0.498 230 E N -0.420 119.884 120.200 0.173 0.000 2.047 230 E HA -0.233 4.120 4.350 0.004 0.000 0.191 230 E C 2.274 178.828 176.600 -0.077 0.000 0.987 230 E CA 1.494 57.928 56.400 0.058 0.000 0.799 230 E CB -0.352 29.404 29.700 0.094 0.000 0.752 230 E HN 0.557 nan 8.360 nan 0.000 0.449 231 M N 0.017 119.599 119.600 -0.030 0.000 2.260 231 M HA -0.171 4.312 4.480 0.004 0.000 0.261 231 M C 2.028 178.267 176.300 -0.101 0.000 1.066 231 M CA 1.594 56.862 55.300 -0.053 0.000 1.082 231 M CB -0.045 32.646 32.600 0.153 0.000 1.388 231 M HN 0.327 nan 8.290 nan 0.000 0.419 232 A N -1.428 121.306 122.820 -0.143 0.000 2.197 232 A HA 0.408 4.730 4.320 0.004 0.000 0.210 232 A C 1.895 179.419 177.584 -0.100 0.000 1.180 232 A CA 0.810 52.738 52.037 -0.181 0.000 0.846 232 A CB -0.107 18.681 19.000 -0.354 0.000 0.884 232 A HN 0.430 nan 8.150 nan 0.000 0.487 233 A N -2.065 120.626 122.820 -0.214 0.000 2.288 233 A HA 0.466 4.789 4.320 0.004 0.000 0.216 233 A C 1.684 179.177 177.584 -0.152 0.000 1.199 233 A CA 1.132 53.051 52.037 -0.196 0.000 0.891 233 A CB -0.243 18.267 19.000 -0.818 0.000 0.923 233 A HN 1.693 nan 8.150 nan 0.000 0.500 234 G N -1.858 106.850 108.800 -0.153 0.000 2.175 234 G HA2 -0.252 3.711 3.960 0.004 0.000 0.244 234 G HA3 -0.252 3.711 3.960 0.004 0.000 0.244 234 G C 0.056 175.040 174.900 0.140 0.000 0.982 234 G CA 0.736 45.830 45.100 -0.009 0.000 0.641 234 G HN 1.513 nan 8.290 nan 0.000 0.527 235 Y N -1.998 118.273 120.300 -0.049 0.000 2.689 235 Y HA 0.861 5.413 4.550 0.004 0.000 0.333 235 Y C -3.015 172.951 175.900 0.110 0.000 1.190 235 Y CA -2.981 55.091 58.100 -0.047 0.000 1.063 235 Y CB 0.405 38.753 38.460 -0.187 0.000 1.294 235 Y HN 0.077 nan 8.280 nan 0.000 0.466 236 P HA 0.377 nan 4.420 nan 0.000 0.290 236 P C -2.466 174.713 177.300 -0.203 0.000 1.283 236 P CA -2.115 60.994 63.100 0.015 0.000 0.869 236 P CB 2.217 33.989 31.700 0.119 0.000 1.100 237 P HA -0.109 nan 4.420 nan 0.000 0.213 237 P C -0.122 176.663 177.300 -0.859 0.000 1.170 237 P CA 1.666 63.925 63.100 -1.402 0.000 0.902 237 P CB -0.178 30.507 31.700 -1.692 0.000 0.789 238 F N -0.963 118.866 119.950 -0.201 0.000 2.361 238 F HA 0.492 5.021 4.527 0.004 0.000 0.364 238 F C 0.019 175.897 175.800 0.131 0.000 1.117 238 F CA -0.893 57.096 58.000 -0.020 0.000 1.071 238 F CB 0.467 39.467 39.000 0.000 0.000 1.188 238 F HN -0.202 nan 8.300 nan 0.000 0.464 239 F N 2.844 122.857 119.950 0.104 0.000 2.574 239 F HA 0.843 5.372 4.527 0.004 0.000 0.313 239 F C -1.078 174.753 175.800 0.052 0.000 1.130 239 F CA -0.694 57.357 58.000 0.086 0.000 0.936 239 F CB 1.164 40.217 39.000 0.089 0.000 1.219 239 F HN 0.636 nan 8.300 nan 0.000 0.445 240 A N 4.487 126.966 122.820 -0.569 0.000 2.533 240 A HA 0.352 4.675 4.320 0.004 0.000 0.293 240 A C -0.196 177.033 177.584 -0.593 0.000 1.228 240 A CA -0.145 51.638 52.037 -0.424 0.000 0.689 240 A CB 1.037 19.937 19.000 -0.166 0.000 1.303 240 A HN 0.757 nan 8.150 nan 0.000 0.444 241 D N -1.111 119.106 120.400 -0.305 0.000 2.162 241 D HA -0.007 4.636 4.640 0.004 0.000 0.205 241 D C -0.425 175.759 176.300 -0.192 0.000 0.964 241 D CA 1.047 54.910 54.000 -0.228 0.000 0.847 241 D CB 0.354 41.091 40.800 -0.106 0.000 0.988 241 D HN 0.325 nan 8.370 nan 0.000 0.480 242 Q N 0.200 119.894 119.800 -0.176 0.000 2.333 242 Q HA 0.252 4.594 4.340 0.004 0.000 0.268 242 Q C -1.829 174.020 176.000 -0.252 0.000 1.007 242 Q CA -2.158 53.546 55.803 -0.166 0.000 0.810 242 Q CB 1.919 30.593 28.738 -0.106 0.000 1.264 242 Q HN 0.011 nan 8.270 nan 0.000 0.452 243 P HA -0.242 nan 4.420 nan 0.000 0.219 243 P C 1.233 177.932 177.300 -1.003 0.000 1.151 243 P CA 1.113 63.873 63.100 -0.567 0.000 0.850 243 P CB 0.275 31.762 31.700 -0.354 0.000 0.784 244 I N -0.732 119.534 120.570 -0.507 0.000 2.252 244 I HA -0.227 3.945 4.170 0.004 0.000 0.245 244 I C 2.178 178.144 176.117 -0.252 0.000 1.102 244 I CA 1.789 62.888 61.300 -0.335 0.000 1.385 244 I CB -0.666 37.298 38.000 -0.060 0.000 1.064 244 I HN -0.197 nan 8.210 nan 0.000 0.414 245 Q N 0.262 119.940 119.800 -0.204 0.000 2.167 245 Q HA -0.033 4.309 4.340 0.004 0.000 0.202 245 Q C 2.137 178.083 176.000 -0.090 0.000 0.970 245 Q CA 1.739 57.479 55.803 -0.104 0.000 0.855 245 Q CB -0.218 28.476 28.738 -0.072 0.000 0.911 245 Q HN 0.589 nan 8.270 nan 0.000 0.438 246 I N -0.664 119.789 120.570 -0.195 0.000 2.315 246 I HA -0.258 3.915 4.170 0.004 0.000 0.248 246 I C 1.306 177.426 176.117 0.004 0.000 1.117 246 I CA 0.910 62.150 61.300 -0.100 0.000 1.404 246 I CB -0.275 37.615 38.000 -0.182 0.000 1.071 246 I HN 0.230 nan 8.210 nan 0.000 0.419 247 Y N 0.952 121.246 120.300 -0.010 0.000 2.242 247 Y HA -0.203 4.350 4.550 0.004 0.000 0.291 247 Y C 2.548 178.425 175.900 -0.037 0.000 1.137 247 Y CA 0.776 58.853 58.100 -0.039 0.000 1.181 247 Y CB -1.025 37.417 38.460 -0.029 0.000 0.989 247 Y HN 0.230 nan 8.280 nan 0.000 0.527 248 E N 0.563 120.841 120.200 0.129 0.000 2.160 248 E HA -0.213 4.139 4.350 0.004 0.000 0.195 248 E C 1.733 178.381 176.600 0.080 0.000 0.991 248 E CA 1.758 58.208 56.400 0.084 0.000 0.810 248 E CB 0.099 29.835 29.700 0.060 0.000 0.742 248 E HN 0.603 nan 8.360 nan 0.000 0.466 249 K N -0.238 120.223 120.400 0.101 0.000 2.214 249 K HA 0.087 4.410 4.320 0.004 0.000 0.201 249 K C 2.189 178.831 176.600 0.070 0.000 1.049 249 K CA 0.378 56.769 56.287 0.173 0.000 0.978 249 K CB -0.144 32.541 32.500 0.307 0.000 0.842 249 K HN 0.027 nan 8.250 nan 0.000 0.474 250 I N 1.955 122.409 120.570 -0.193 0.000 2.091 250 I HA -0.343 3.830 4.170 0.004 0.000 0.240 250 I C 2.418 178.342 176.117 -0.322 0.000 1.046 250 I CA 1.601 62.448 61.300 -0.755 0.000 1.306 250 I CB -0.593 37.175 38.000 -0.386 0.000 1.018 250 I HN -0.000 nan 8.210 nan 0.000 0.404 251 V N 1.065 120.892 119.914 -0.145 0.000 2.469 251 V HA -0.286 3.836 4.120 0.004 0.000 0.251 251 V C 2.740 178.836 176.094 0.004 0.000 1.064 251 V CA 2.450 64.703 62.300 -0.079 0.000 1.066 251 V CB -0.350 31.448 31.823 -0.042 0.000 0.667 251 V HN 0.674 nan 8.190 nan 0.000 0.461 252 S N -0.431 115.300 115.700 0.052 0.000 2.395 252 S HA 0.130 4.603 4.470 0.004 0.000 0.225 252 S C 1.625 176.312 174.600 0.146 0.000 1.027 252 S CA 1.105 59.361 58.200 0.094 0.000 0.965 252 S CB 0.189 63.448 63.200 0.098 0.000 0.812 252 S HN 1.621 nan 8.310 nan 0.000 0.482 253 G N 1.325 110.270 108.800 0.242 0.000 2.165 253 G HA2 -0.202 3.760 3.960 0.004 0.000 0.226 253 G HA3 -0.202 3.760 3.960 0.004 0.000 0.226 253 G C 0.099 175.152 174.900 0.254 0.000 1.035 253 G CA 0.188 45.489 45.100 0.334 0.000 0.744 253 G HN 0.501 nan 8.290 nan 0.000 0.501 254 K N 1.241 121.799 120.400 0.263 0.000 3.006 254 K HA 0.323 4.646 4.320 0.004 0.000 0.265 254 K C 0.872 177.398 176.600 -0.124 0.000 1.279 254 K CA -0.101 56.231 56.287 0.075 0.000 1.229 254 K CB -0.427 32.116 32.500 0.072 0.000 1.555 254 K HN 0.292 nan 8.250 nan 0.000 0.300 255 V N 2.804 122.572 119.914 -0.243 0.000 2.446 255 V HA 0.155 4.278 4.120 0.004 0.000 0.276 255 V C 0.806 176.507 176.094 -0.655 0.000 1.030 255 V CA -0.198 61.718 62.300 -0.640 0.000 1.033 255 V CB 0.486 31.826 31.823 -0.805 0.000 0.993 255 V HN 0.313 nan 8.190 nan 0.000 0.477 256 R N 5.013 125.160 120.500 -0.589 0.000 2.288 256 R HA 0.467 4.809 4.340 0.004 0.000 0.326 256 R C -1.391 174.655 176.300 -0.424 0.000 0.959 256 R CA -0.490 55.384 56.100 -0.376 0.000 0.834 256 R CB 0.742 30.927 30.300 -0.192 0.000 1.157 256 R HN 0.538 nan 8.270 nan 0.000 0.470 257 F N 4.880 124.699 119.950 -0.219 0.000 2.379 257 F HA 0.442 4.972 4.527 0.004 0.000 0.332 257 F C -1.471 173.984 175.800 -0.574 0.000 1.096 257 F CA -2.607 55.092 58.000 -0.503 0.000 1.105 257 F CB 0.448 39.152 39.000 -0.493 0.000 1.189 257 F HN 0.384 nan 8.300 nan 0.000 0.515 258 P HA 0.163 nan 4.420 nan 0.000 0.279 258 P C 0.253 177.324 177.300 -0.382 0.000 1.239 258 P CA -0.322 62.504 63.100 -0.457 0.000 0.789 258 P CB 1.173 32.645 31.700 -0.381 0.000 0.933 259 S N 1.445 117.096 115.700 -0.082 0.000 2.407 259 S HA -0.249 4.223 4.470 0.004 0.000 0.235 259 S C 1.530 176.156 174.600 0.044 0.000 1.036 259 S CA 1.565 59.761 58.200 -0.007 0.000 1.013 259 S CB -1.240 61.986 63.200 0.044 0.000 0.820 259 S HN 0.721 nan 8.310 nan 0.000 0.476 260 H N -0.267 118.839 119.070 0.060 0.000 2.562 260 H HA 0.184 4.743 4.556 0.004 0.000 0.272 260 H C -0.418 175.067 175.328 0.262 0.000 1.019 260 H CA -0.129 55.997 56.048 0.130 0.000 1.160 260 H CB -0.673 29.153 29.762 0.107 0.000 1.334 260 H HN 0.256 nan 8.280 nan 0.000 0.611 261 F N 3.285 123.007 119.950 -0.381 0.000 2.438 261 F HA 0.151 4.681 4.527 0.004 0.000 0.356 261 F C 1.183 176.890 175.800 -0.154 0.000 1.099 261 F CA -1.108 56.707 58.000 -0.309 0.000 1.185 261 F CB 0.890 39.689 39.000 -0.334 0.000 1.115 261 F HN 0.159 nan 8.300 nan 0.000 0.526 262 S N 1.702 117.422 115.700 0.034 0.000 2.589 262 S HA -0.030 4.442 4.470 0.004 0.000 0.256 262 S C 1.166 175.772 174.600 0.010 0.000 1.383 262 S CA -0.061 58.161 58.200 0.036 0.000 0.983 262 S CB 0.405 63.648 63.200 0.073 0.000 0.908 262 S HN 0.551 nan 8.310 nan 0.000 0.572 263 S N 0.468 116.169 115.700 0.002 0.000 2.486 263 S HA 0.031 4.503 4.470 0.004 0.000 0.220 263 S C 1.163 175.757 174.600 -0.010 0.000 1.011 263 S CA 0.494 58.668 58.200 -0.043 0.000 0.921 263 S CB -0.490 62.685 63.200 -0.042 0.000 0.785 263 S HN 0.748 nan 8.310 nan 0.000 0.517 264 D N 2.035 122.492 120.400 0.095 0.000 2.078 264 D HA -0.088 4.555 4.640 0.004 0.000 0.193 264 D C 1.906 178.282 176.300 0.126 0.000 0.990 264 D CA 0.627 54.769 54.000 0.236 0.000 0.827 264 D CB -0.583 40.483 40.800 0.443 0.000 0.975 264 D HN 0.147 nan 8.370 nan 0.000 0.451 265 L N 1.378 122.636 121.223 0.057 0.000 1.976 265 L HA -0.280 4.062 4.340 0.004 0.000 0.223 265 L C 1.717 178.335 176.870 -0.420 0.000 1.081 265 L CA 2.041 56.571 54.840 -0.516 0.000 0.784 265 L CB -0.735 41.113 42.059 -0.351 0.000 0.896 265 L HN -0.065 nan 8.230 nan 0.000 0.438 266 K N -0.684 119.544 120.400 -0.286 0.000 2.286 266 K HA -0.232 4.091 4.320 0.004 0.000 0.203 266 K C 1.800 178.124 176.600 -0.460 0.000 1.045 266 K CA 1.567 57.538 56.287 -0.528 0.000 0.935 266 K CB -0.316 31.751 32.500 -0.721 0.000 0.737 266 K HN 0.529 nan 8.250 nan 0.000 0.460 267 D N 0.185 120.436 120.400 -0.248 0.000 2.110 267 D HA -0.110 4.533 4.640 0.004 0.000 0.202 267 D C 1.658 177.847 176.300 -0.184 0.000 0.975 267 D CA 0.433 54.358 54.000 -0.125 0.000 0.839 267 D CB -0.009 40.831 40.800 0.067 0.000 0.996 267 D HN -0.055 nan 8.370 nan 0.000 0.464 268 L N 0.705 121.720 121.223 -0.346 0.000 2.021 268 L HA -0.185 4.158 4.340 0.004 0.000 0.215 268 L C 2.054 178.667 176.870 -0.429 0.000 1.074 268 L CA 1.732 56.193 54.840 -0.630 0.000 0.760 268 L CB -0.993 40.504 42.059 -0.937 0.000 0.889 268 L HN 0.235 nan 8.230 nan 0.000 0.433 269 L N -1.454 119.605 121.223 -0.274 0.000 2.141 269 L HA -0.148 4.194 4.340 0.004 0.000 0.209 269 L C 2.603 179.451 176.870 -0.036 0.000 1.094 269 L CA 0.912 55.691 54.840 -0.101 0.000 0.763 269 L CB -0.681 41.452 42.059 0.124 0.000 0.908 269 L HN 0.181 nan 8.230 nan 0.000 0.437 270 R N 0.522 121.024 120.500 0.003 0.000 2.170 270 R HA -0.183 4.159 4.340 0.004 0.000 0.242 270 R C 1.789 178.068 176.300 -0.036 0.000 1.145 270 R CA 1.957 58.086 56.100 0.047 0.000 0.984 270 R CB -0.353 29.951 30.300 0.007 0.000 0.869 270 R HN 0.537 nan 8.270 nan 0.000 0.455 271 N N -0.429 118.158 118.700 -0.189 0.000 2.333 271 N HA 0.028 4.771 4.740 0.004 0.000 0.183 271 N C 1.636 177.086 175.510 -0.098 0.000 1.030 271 N CA 0.396 53.298 53.050 -0.248 0.000 0.867 271 N CB -0.032 37.896 38.487 -0.932 0.000 1.027 271 N HN -0.019 nan 8.380 nan 0.000 0.435 272 L N 0.333 121.462 121.223 -0.158 0.000 2.013 272 L HA -0.129 4.214 4.340 0.004 0.000 0.212 272 L C 0.470 177.327 176.870 -0.022 0.000 1.073 272 L CA 0.804 55.640 54.840 -0.007 0.000 0.753 272 L CB -0.390 41.638 42.059 -0.052 0.000 0.890 272 L HN 0.211 nan 8.230 nan 0.000 0.432 273 L N 0.779 121.878 121.223 -0.208 0.000 2.930 273 L HA 0.043 4.385 4.340 0.004 0.000 0.250 273 L C 0.425 177.304 176.870 0.015 0.000 1.320 273 L CA 0.540 55.085 54.840 -0.491 0.000 1.163 273 L CB -1.514 40.240 42.059 -0.509 0.000 1.542 273 L HN 0.202 nan 8.230 nan 0.000 0.428 274 Q N -0.923 119.052 119.800 0.292 0.000 2.349 274 Q HA 0.181 4.524 4.340 0.004 0.000 0.254 274 Q C 0.877 177.181 176.000 0.506 0.000 0.980 274 Q CA 0.011 56.021 55.803 0.346 0.000 0.924 274 Q CB 1.187 30.082 28.738 0.261 0.000 1.209 274 Q HN 0.219 nan 8.270 nan 0.000 0.445 275 V N 2.762 122.946 119.914 0.450 0.000 2.720 275 V HA -0.109 4.013 4.120 0.004 0.000 0.256 275 V C 0.530 176.694 176.094 0.117 0.000 1.082 275 V CA 1.629 64.089 62.300 0.266 0.000 1.101 275 V CB -0.369 31.574 31.823 0.201 0.000 0.693 275 V HN 0.772 nan 8.190 nan 0.000 0.479 276 D N 0.358 120.845 120.400 0.146 0.000 2.392 276 D HA 0.280 4.922 4.640 0.004 0.000 0.228 276 D C 0.877 177.249 176.300 0.120 0.000 1.074 276 D CA -0.467 53.593 54.000 0.099 0.000 0.838 276 D CB 1.974 42.828 40.800 0.089 0.000 1.067 276 D HN 0.164 nan 8.370 nan 0.000 0.511 277 L N 2.293 123.571 121.223 0.091 0.000 2.187 277 L HA -0.069 4.274 4.340 0.004 0.000 0.213 277 L C 1.865 178.794 176.870 0.099 0.000 1.100 277 L CA 1.533 56.438 54.840 0.108 0.000 0.765 277 L CB -1.736 40.372 42.059 0.081 0.000 0.904 277 L HN 0.274 nan 8.230 nan 0.000 0.437 278 T N -4.208 110.391 114.554 0.075 0.000 3.085 278 T HA 0.061 4.413 4.350 0.004 0.000 0.263 278 T C 1.675 176.418 174.700 0.070 0.000 1.127 278 T CA 0.794 62.930 62.100 0.060 0.000 1.103 278 T CB -0.064 68.831 68.868 0.044 0.000 0.921 278 T HN 0.218 nan 8.240 nan 0.000 0.510 279 K N 0.828 121.293 120.400 0.107 0.000 2.287 279 K HA 0.323 4.646 4.320 0.004 0.000 0.199 279 K C 1.026 177.756 176.600 0.216 0.000 1.061 279 K CA -0.101 56.271 56.287 0.141 0.000 0.976 279 K CB 0.025 32.613 32.500 0.147 0.000 0.898 279 K HN 0.298 nan 8.250 nan 0.000 0.492 280 R N 0.721 121.358 120.500 0.228 0.000 2.583 280 R HA -0.034 4.309 4.340 0.004 0.000 0.274 280 R C -0.441 176.048 176.300 0.315 0.000 0.998 280 R CA -0.123 56.160 56.100 0.306 0.000 1.081 280 R CB 0.028 30.513 30.300 0.309 0.000 0.940 280 R HN -0.188 nan 8.270 nan 0.000 0.413 281 F N 2.342 122.313 119.950 0.035 0.000 2.579 281 F HA 0.102 4.631 4.527 0.004 0.000 0.311 281 F C 2.091 177.750 175.800 -0.235 0.000 1.272 281 F CA 1.242 59.189 58.000 -0.088 0.000 1.335 281 F CB -0.207 38.732 39.000 -0.103 0.000 1.191 281 F HN 0.842 nan 8.300 nan 0.000 0.575 282 G N 0.236 108.783 108.800 -0.422 0.000 2.300 282 G HA2 -0.465 3.497 3.960 0.004 0.000 0.267 282 G HA3 -0.465 3.497 3.960 0.004 0.000 0.267 282 G C 1.109 175.774 174.900 -0.392 0.000 0.980 282 G CA 1.258 45.740 45.100 -1.029 0.000 0.635 282 G HN 0.749 nan 8.290 nan 0.000 0.552 283 N N -1.050 117.572 118.700 -0.130 0.000 2.564 283 N HA 0.219 4.961 4.740 0.004 0.000 0.202 283 N C 1.435 176.919 175.510 -0.042 0.000 1.052 283 N CA -0.036 53.028 53.050 0.023 0.000 0.872 283 N CB 0.195 38.758 38.487 0.128 0.000 1.303 283 N HN 0.412 nan 8.380 nan 0.000 0.440 284 L N 1.934 123.091 121.223 -0.111 0.000 2.428 284 L HA -0.058 4.285 4.340 0.004 0.000 0.266 284 L C 1.853 178.639 176.870 -0.141 0.000 1.269 284 L CA 0.243 55.002 54.840 -0.135 0.000 0.821 284 L CB 0.138 42.051 42.059 -0.242 0.000 1.095 284 L HN 0.165 nan 8.230 nan 0.000 0.559 285 K N 0.690 121.017 120.400 -0.121 0.000 2.009 285 K HA -0.219 4.104 4.320 0.004 0.000 0.210 285 K C 1.638 178.169 176.600 -0.116 0.000 1.049 285 K CA 2.050 58.281 56.287 -0.094 0.000 0.929 285 K CB -0.150 32.307 32.500 -0.071 0.000 0.714 285 K HN 0.598 nan 8.250 nan 0.000 0.440 286 N N -0.325 118.280 118.700 -0.158 0.000 2.571 286 N HA -0.067 4.675 4.740 0.004 0.000 0.189 286 N C 0.688 176.086 175.510 -0.186 0.000 1.154 286 N CA 0.269 53.224 53.050 -0.157 0.000 0.907 286 N CB 0.057 38.456 38.487 -0.146 0.000 0.977 286 N HN 0.380 nan 8.380 nan 0.000 0.449 287 G N 0.685 109.358 108.800 -0.211 0.000 2.614 287 G HA2 -0.398 3.564 3.960 0.004 0.000 0.303 287 G HA3 -0.398 3.564 3.960 0.004 0.000 0.303 287 G C 0.879 175.579 174.900 -0.334 0.000 1.270 287 G CA 0.272 45.230 45.100 -0.237 0.000 0.988 287 G HN 0.171 nan 8.290 nan 0.000 0.551 288 V N 1.666 121.382 119.914 -0.330 0.000 2.311 288 V HA -0.319 3.803 4.120 0.004 0.000 0.256 288 V C 2.836 178.724 176.094 -0.344 0.000 1.077 288 V CA 3.252 65.308 62.300 -0.406 0.000 1.067 288 V CB -0.739 30.921 31.823 -0.272 0.000 0.659 288 V HN 0.711 nan 8.190 nan 0.000 0.451 289 N N 0.157 118.699 118.700 -0.262 0.000 2.184 289 N HA -0.204 4.538 4.740 0.004 0.000 0.190 289 N C 1.411 176.830 175.510 -0.151 0.000 1.011 289 N CA 1.935 54.862 53.050 -0.205 0.000 0.867 289 N CB -0.587 37.806 38.487 -0.156 0.000 0.993 289 N HN 0.589 nan 8.380 nan 0.000 0.433 290 D N 0.780 121.056 120.400 -0.205 0.000 2.117 290 D HA -0.061 4.581 4.640 0.004 0.000 0.197 290 D C 2.166 178.583 176.300 0.196 0.000 0.987 290 D CA 0.588 54.507 54.000 -0.135 0.000 0.829 290 D CB -0.261 40.129 40.800 -0.682 0.000 0.961 290 D HN 0.315 nan 8.370 nan 0.000 0.460 291 I N 0.852 121.486 120.570 0.106 0.000 2.141 291 I HA -0.210 3.963 4.170 0.004 0.000 0.236 291 I C 2.262 178.435 176.117 0.094 0.000 1.071 291 I CA 0.953 62.356 61.300 0.172 0.000 1.345 291 I CB -0.113 37.834 38.000 -0.088 0.000 1.066 291 I HN -0.133 nan 8.210 nan 0.000 0.406 292 K N 0.774 121.040 120.400 -0.222 0.000 2.144 292 K HA -0.242 4.081 4.320 0.004 0.000 0.209 292 K C 1.787 178.489 176.600 0.170 0.000 1.047 292 K CA 1.752 57.835 56.287 -0.340 0.000 0.927 292 K CB -0.451 31.634 32.500 -0.693 0.000 0.716 292 K HN 0.406 nan 8.250 nan 0.000 0.454 293 N N 0.130 118.928 118.700 0.164 0.000 2.131 293 N HA -0.129 4.613 4.740 0.004 0.000 0.190 293 N C 0.664 176.410 175.510 0.393 0.000 1.055 293 N CA 0.448 53.644 53.050 0.244 0.000 0.853 293 N CB -0.906 37.656 38.487 0.126 0.000 1.035 293 N HN 0.258 nan 8.380 nan 0.000 0.440 294 H N 2.762 122.016 119.070 0.307 0.000 3.148 294 H HA -0.152 4.407 4.556 0.004 0.000 0.299 294 H C 0.937 176.481 175.328 0.359 0.000 0.956 294 H CA 1.086 57.331 56.048 0.328 0.000 1.306 294 H CB 0.680 30.677 29.762 0.393 0.000 1.158 294 H HN 0.183 nan 8.280 nan 0.000 0.599 295 K N 3.591 123.932 120.400 -0.099 0.000 1.987 295 K HA -0.262 4.061 4.320 0.004 0.000 0.216 295 K C 2.082 178.876 176.600 0.324 0.000 1.051 295 K CA 1.972 58.311 56.287 0.087 0.000 0.942 295 K CB -0.423 32.037 32.500 -0.066 0.000 0.722 295 K HN 0.716 nan 8.250 nan 0.000 0.444 296 W N 0.547 122.030 121.300 0.306 0.000 2.252 296 W HA -0.247 4.415 4.660 0.004 0.000 0.289 296 W C 1.009 177.382 176.519 -0.243 0.000 1.218 296 W CA 1.516 58.856 57.345 -0.009 0.000 1.211 296 W CB -0.184 29.186 29.460 -0.149 0.000 1.131 296 W HN 0.052 nan 8.180 nan 0.000 0.554 297 F N -0.729 119.437 119.950 0.359 0.000 2.641 297 F HA 0.311 4.840 4.527 0.004 0.000 0.302 297 F C 1.978 177.806 175.800 0.046 0.000 1.098 297 F CA 0.274 58.382 58.000 0.180 0.000 1.318 297 F CB -0.957 38.314 39.000 0.452 0.000 1.035 297 F HN -0.079 nan 8.300 nan 0.000 0.551 298 A N 0.281 123.182 122.820 0.135 0.000 1.873 298 A HA -0.251 4.071 4.320 0.004 0.000 0.218 298 A C 2.339 179.916 177.584 -0.013 0.000 1.193 298 A CA 2.605 54.685 52.037 0.073 0.000 0.629 298 A CB -1.308 17.700 19.000 0.014 0.000 0.826 298 A HN 0.381 nan 8.150 nan 0.000 0.447 299 T N -1.161 113.330 114.554 -0.105 0.000 2.977 299 T HA -0.017 4.336 4.350 0.004 0.000 0.271 299 T C 0.817 175.419 174.700 -0.164 0.000 1.105 299 T CA 1.156 63.170 62.100 -0.143 0.000 1.116 299 T CB -1.104 67.641 68.868 -0.204 0.000 0.878 299 T HN 0.472 nan 8.240 nan 0.000 0.509 300 T N 2.944 117.371 114.554 -0.212 0.000 2.794 300 T HA 0.263 4.615 4.350 0.004 0.000 0.296 300 T C -0.108 174.335 174.700 -0.429 0.000 0.949 300 T CA -0.654 61.220 62.100 -0.377 0.000 1.101 300 T CB 1.162 69.659 68.868 -0.619 0.000 0.905 300 T HN 0.059 nan 8.240 nan 0.000 0.516 301 D N 1.890 122.118 120.400 -0.286 0.000 3.110 301 D HA 0.149 4.792 4.640 0.004 0.000 0.254 301 D C 0.608 176.877 176.300 -0.052 0.000 1.283 301 D CA -1.073 52.851 54.000 -0.127 0.000 0.944 301 D CB -0.422 40.360 40.800 -0.030 0.000 1.066 301 D HN 0.681 nan 8.370 nan 0.000 0.496 302 W N 0.929 122.282 121.300 0.088 0.000 2.094 302 W HA -0.406 4.257 4.660 0.004 0.000 0.353 302 W C 1.903 178.499 176.519 0.129 0.000 1.545 302 W CA 0.728 58.127 57.345 0.090 0.000 1.673 302 W CB -0.707 28.780 29.460 0.045 0.000 1.007 302 W HN 0.288 nan 8.180 nan 0.000 0.475 303 I N -0.312 120.448 120.570 0.317 0.000 2.286 303 I HA -0.219 3.953 4.170 0.004 0.000 0.248 303 I C 2.531 178.787 176.117 0.232 0.000 1.115 303 I CA 1.836 63.288 61.300 0.254 0.000 1.392 303 I CB -2.262 35.840 38.000 0.170 0.000 1.065 303 I HN 0.132 nan 8.210 nan 0.000 0.418 304 A N 0.442 123.360 122.820 0.164 0.000 2.066 304 A HA -0.064 4.258 4.320 0.004 0.000 0.218 304 A C 2.400 180.088 177.584 0.173 0.000 1.157 304 A CA 0.891 53.007 52.037 0.131 0.000 0.670 304 A CB -0.457 18.596 19.000 0.088 0.000 0.804 304 A HN 0.340 nan 8.150 nan 0.000 0.453 305 I N -1.951 118.749 120.570 0.216 0.000 2.235 305 I HA -0.177 3.995 4.170 0.004 0.000 0.241 305 I C 2.389 178.726 176.117 0.366 0.000 1.085 305 I CA 1.340 62.817 61.300 0.294 0.000 1.378 305 I CB -0.370 37.746 38.000 0.195 0.000 1.076 305 I HN 0.562 nan 8.210 nan 0.000 0.415 306 Y N 2.155 122.611 120.300 0.259 0.000 2.384 306 Y HA -0.252 4.301 4.550 0.004 0.000 0.289 306 Y C 1.884 177.809 175.900 0.042 0.000 1.152 306 Y CA 1.525 59.759 58.100 0.222 0.000 1.258 306 Y CB -0.299 38.243 38.460 0.136 0.000 0.979 306 Y HN 0.296 nan 8.280 nan 0.000 0.549 307 Q N 0.595 120.275 119.800 -0.200 0.000 2.194 307 Q HA 0.219 4.562 4.340 0.004 0.000 0.214 307 Q C -0.523 175.340 176.000 -0.228 0.000 0.838 307 Q CA -0.075 55.535 55.803 -0.322 0.000 0.972 307 Q CB 0.388 29.059 28.738 -0.112 0.000 1.131 307 Q HN 0.374 nan 8.270 nan 0.000 0.498 308 R N 0.433 120.836 120.500 -0.160 0.000 3.079 308 R HA -0.244 4.099 4.340 0.004 0.000 0.254 308 R C -0.197 176.077 176.300 -0.042 0.000 0.900 308 R CA 0.562 56.499 56.100 -0.271 0.000 0.641 308 R CB -1.662 28.175 30.300 -0.771 0.000 1.307 308 R HN 0.205 nan 8.270 nan 0.000 0.477 309 K N 0.203 120.671 120.400 0.114 0.000 2.329 309 K HA 0.132 4.455 4.320 0.004 0.000 0.198 309 K C 0.655 177.342 176.600 0.145 0.000 1.085 309 K CA 0.447 56.789 56.287 0.091 0.000 0.961 309 K CB 0.672 33.214 32.500 0.069 0.000 0.971 309 K HN 0.122 nan 8.250 nan 0.000 0.502 310 V N 3.048 123.110 119.914 0.246 0.000 2.763 310 V HA -0.053 4.070 4.120 0.004 0.000 0.306 310 V C 0.527 176.728 176.094 0.178 0.000 1.059 310 V CA -0.022 62.402 62.300 0.207 0.000 1.138 310 V CB 0.766 32.765 31.823 0.293 0.000 0.940 310 V HN 0.219 nan 8.190 nan 0.000 0.489 311 E N 3.184 123.370 120.200 -0.023 0.000 2.105 311 E HA 0.386 4.738 4.350 0.004 0.000 0.285 311 E C 0.106 176.477 176.600 -0.382 0.000 1.055 311 E CA -0.370 55.962 56.400 -0.113 0.000 0.843 311 E CB 1.288 30.913 29.700 -0.125 0.000 1.067 311 E HN 0.817 nan 8.360 nan 0.000 0.398 312 A N 6.256 128.835 122.820 -0.402 0.000 2.483 312 A HA 0.184 4.506 4.320 0.004 0.000 0.238 312 A C -1.522 175.604 177.584 -0.763 0.000 1.070 312 A CA -0.970 50.539 52.037 -0.881 0.000 0.770 312 A CB 0.014 18.808 19.000 -0.343 0.000 1.008 312 A HN 0.514 nan 8.150 nan 0.000 0.497 313 P HA -0.086 nan 4.420 nan 0.000 0.214 313 P C 0.086 177.072 177.300 -0.522 0.000 1.163 313 P CA 1.304 63.892 63.100 -0.853 0.000 0.883 313 P CB 0.087 30.953 31.700 -1.388 0.000 0.788 314 F N -0.304 119.259 119.950 -0.646 0.000 2.556 314 F HA 0.529 5.058 4.527 0.004 0.000 0.314 314 F C -1.345 174.352 175.800 -0.170 0.000 1.106 314 F CA -2.447 55.337 58.000 -0.360 0.000 0.911 314 F CB 1.100 39.912 39.000 -0.314 0.000 1.190 314 F HN -0.311 nan 8.300 nan 0.000 0.448 315 I N 7.527 128.047 120.570 -0.083 0.000 2.411 315 I HA 0.296 4.469 4.170 0.004 0.000 0.284 315 I C -2.372 173.485 176.117 -0.433 0.000 1.012 315 I CA -1.940 59.196 61.300 -0.274 0.000 1.119 315 I CB 1.879 39.841 38.000 -0.064 0.000 1.261 315 I HN 0.388 nan 8.210 nan 0.000 0.448 316 P HA 0.116 nan 4.420 nan 0.000 0.272 316 P C -0.598 175.933 177.300 -1.282 0.000 1.223 316 P CA -0.516 62.074 63.100 -0.851 0.000 0.784 316 P CB 0.714 32.017 31.700 -0.662 0.000 0.923 317 K N 1.809 121.696 120.400 -0.854 0.000 2.298 317 K HA 0.427 4.749 4.320 0.004 0.000 0.280 317 K C -1.268 174.783 176.600 -0.914 0.000 1.032 317 K CA 0.015 55.899 56.287 -0.672 0.000 0.958 317 K CB -0.420 31.939 32.500 -0.234 0.000 0.978 317 K HN 0.261 nan 8.250 nan 0.000 0.472 318 F N 3.493 123.469 119.950 0.044 0.000 2.617 318 F HA 0.347 4.876 4.527 0.004 0.000 0.325 318 F C 0.932 176.761 175.800 0.049 0.000 1.179 318 F CA -0.906 57.125 58.000 0.051 0.000 0.965 318 F CB 1.817 40.838 39.000 0.035 0.000 1.232 318 F HN 0.503 nan 8.300 nan 0.000 0.461 319 K N 1.647 122.176 120.400 0.216 0.000 2.147 319 K HA 0.295 4.617 4.320 0.004 0.000 0.205 319 K C 0.932 177.606 176.600 0.124 0.000 1.049 319 K CA 0.877 57.246 56.287 0.138 0.000 0.936 319 K CB 0.109 32.680 32.500 0.118 0.000 0.722 319 K HN 0.878 nan 8.250 nan 0.000 0.446 320 G N 0.613 109.495 108.800 0.136 0.000 2.324 320 G HA2 0.061 4.023 3.960 0.004 0.000 0.293 320 G HA3 0.061 4.023 3.960 0.004 0.000 0.293 320 G C -3.122 171.802 174.900 0.040 0.000 1.297 320 G CA -1.254 43.897 45.100 0.084 0.000 0.853 320 G HN -0.249 nan 8.290 nan 0.000 0.535 321 P HA 0.297 nan 4.420 nan 0.000 0.255 321 P C 1.085 178.220 177.300 -0.276 0.000 1.173 321 P CA 1.975 64.990 63.100 -0.141 0.000 0.780 321 P CB 0.368 32.029 31.700 -0.064 0.000 0.758 322 G N 2.397 110.926 108.800 -0.452 0.000 2.213 322 G HA2 -0.225 3.738 3.960 0.004 0.000 0.226 322 G HA3 -0.225 3.738 3.960 0.004 0.000 0.226 322 G C 0.201 175.099 174.900 -0.004 0.000 0.992 322 G CA -0.058 44.798 45.100 -0.406 0.000 0.632 322 G HN 0.631 nan 8.290 nan 0.000 0.511 323 D N 0.561 121.023 120.400 0.104 0.000 2.629 323 D HA 0.352 4.994 4.640 0.004 0.000 0.228 323 D C 1.314 177.830 176.300 0.359 0.000 1.127 323 D CA 1.580 55.712 54.000 0.220 0.000 0.855 323 D CB 0.546 41.496 40.800 0.251 0.000 1.180 323 D HN 0.183 nan 8.370 nan 0.000 0.484 324 T N 0.776 115.530 114.554 0.334 0.000 3.087 324 T HA 0.035 4.387 4.350 0.004 0.000 0.283 324 T C 1.737 176.684 174.700 0.413 0.000 0.956 324 T CA 0.236 62.595 62.100 0.432 0.000 0.894 324 T CB 0.071 69.090 68.868 0.252 0.000 1.160 324 T HN 0.362 nan 8.240 nan 0.000 0.532 325 S N 3.329 119.215 115.700 0.309 0.000 2.372 325 S HA -0.212 4.261 4.470 0.004 0.000 0.227 325 S C 1.778 176.509 174.600 0.217 0.000 1.044 325 S CA 1.157 59.495 58.200 0.230 0.000 1.050 325 S CB -0.513 62.797 63.200 0.184 0.000 0.901 325 S HN 0.523 nan 8.310 nan 0.000 0.447 326 N N 1.150 119.983 118.700 0.222 0.000 2.635 326 N HA 0.066 4.809 4.740 0.004 0.000 0.191 326 N C -0.628 174.782 175.510 -0.166 0.000 1.155 326 N CA 0.659 53.735 53.050 0.043 0.000 0.927 326 N CB -0.263 38.255 38.487 0.051 0.000 0.976 326 N HN 0.397 nan 8.380 nan 0.000 0.448 327 F N 0.448 120.493 119.950 0.159 0.000 2.508 327 F HA 0.199 4.728 4.527 0.004 0.000 0.325 327 F C 0.838 176.698 175.800 0.099 0.000 1.090 327 F CA -1.453 56.640 58.000 0.154 0.000 0.945 327 F CB 1.144 40.274 39.000 0.217 0.000 1.156 327 F HN -0.218 nan 8.300 nan 0.000 0.463 328 D N 0.881 121.424 120.400 0.238 0.000 2.363 328 D HA 0.018 4.661 4.640 0.004 0.000 0.240 328 D C -0.872 175.343 176.300 -0.142 0.000 1.236 328 D CA 0.045 54.027 54.000 -0.030 0.000 0.927 328 D CB 0.646 41.333 40.800 -0.187 0.000 1.150 328 D HN 0.326 nan 8.370 nan 0.000 0.458 329 D N 0.638 120.862 120.400 -0.294 0.000 2.232 329 D HA 0.228 4.870 4.640 0.004 0.000 0.242 329 D C -0.756 175.286 176.300 -0.429 0.000 1.093 329 D CA 0.024 53.897 54.000 -0.212 0.000 0.845 329 D CB 0.548 41.290 40.800 -0.097 0.000 1.124 329 D HN 0.286 nan 8.370 nan 0.000 0.467 330 Y N 0.016 120.342 120.300 0.044 0.000 2.524 330 Y HA 0.221 4.773 4.550 0.005 0.000 0.344 330 Y C 0.803 176.717 175.900 0.022 0.000 1.012 330 Y CA -1.026 57.091 58.100 0.028 0.000 1.068 330 Y CB 1.369 39.840 38.460 0.019 0.000 1.249 330 Y HN 0.196 nan 8.280 nan 0.000 0.468 331 E N 3.355 123.657 120.200 0.169 0.000 2.220 331 E HA 0.061 4.413 4.350 0.004 0.000 0.272 331 E C -0.802 175.855 176.600 0.095 0.000 1.099 331 E CA -0.334 56.127 56.400 0.101 0.000 0.907 331 E CB 0.420 30.168 29.700 0.079 0.000 1.022 331 E HN 0.578 nan 8.360 nan 0.000 0.428 332 E N 4.066 124.311 120.200 0.075 0.000 2.277 332 E HA 0.294 4.646 4.350 0.004 0.000 0.274 332 E C -0.572 176.052 176.600 0.039 0.000 1.022 332 E CA -0.460 55.973 56.400 0.056 0.000 0.853 332 E CB 1.371 31.102 29.700 0.052 0.000 1.086 332 E HN 0.409 nan 8.360 nan 0.000 0.397 333 E N 1.098 121.315 120.200 0.029 0.000 2.317 333 E HA 0.135 4.488 4.350 0.004 0.000 0.270 333 E C -0.797 175.816 176.600 0.022 0.000 0.885 333 E CA -0.869 55.546 56.400 0.024 0.000 0.760 333 E CB 1.820 31.532 29.700 0.020 0.000 1.227 333 E HN 0.548 nan 8.360 nan 0.000 0.434 334 E N 1.712 121.926 120.200 0.023 0.000 2.408 334 E HA 0.124 4.477 4.350 0.004 0.000 0.259 334 E C -0.530 176.087 176.600 0.029 0.000 1.110 334 E CA -0.428 55.988 56.400 0.026 0.000 0.929 334 E CB 0.503 30.218 29.700 0.025 0.000 0.971 334 E HN 0.262 nan 8.360 nan 0.000 0.438 335 I N 2.284 122.879 120.570 0.043 0.000 2.322 335 I HA 0.091 4.264 4.170 0.004 0.000 0.292 335 I C 0.545 176.697 176.117 0.059 0.000 1.060 335 I CA 0.054 61.390 61.300 0.060 0.000 1.309 335 I CB 0.386 38.452 38.000 0.110 0.000 1.415 335 I HN 0.468 nan 8.210 nan 0.000 0.492 336 R N 6.415 126.941 120.500 0.044 0.000 2.308 336 R HA 0.763 5.105 4.340 0.004 0.000 0.305 336 R C -1.183 175.148 176.300 0.052 0.000 1.053 336 R CA -0.521 55.602 56.100 0.037 0.000 0.957 336 R CB 0.977 31.289 30.300 0.020 0.000 1.022 336 R HN 0.359 nan 8.270 nan 0.000 0.461 340 N N 0.013 118.714 118.700 0.001 0.000 3.261 340 N HA 0.102 4.844 4.740 0.004 0.000 0.227 340 N C -0.650 174.864 175.510 0.006 0.000 1.338 340 N CA -0.659 52.393 53.050 0.003 0.000 0.833 340 N CB 1.074 39.562 38.487 0.002 0.000 1.606 340 N HN 0.358 nan 8.380 nan 0.000 0.649 341 E N 2.199 122.404 120.200 0.008 0.000 3.225 341 E HA -0.204 4.149 4.350 0.004 0.000 0.289 341 E C -0.748 175.860 176.600 0.014 0.000 0.885 341 E CA 0.657 57.065 56.400 0.012 0.000 0.986 341 E CB 0.515 30.226 29.700 0.019 0.000 0.971 341 E HN 0.335 nan 8.360 nan 0.000 0.508 342 K N 3.384 123.790 120.400 0.010 0.000 2.292 342 K HA 0.230 4.553 4.320 0.004 0.000 0.257 342 K C -0.468 176.154 176.600 0.037 0.000 0.940 342 K CA -0.715 55.579 56.287 0.012 0.000 0.811 342 K CB 1.474 33.969 32.500 -0.008 0.000 1.120 342 K HN 0.706 nan 8.250 nan 0.000 0.428 343 C N 2.546 121.886 119.300 0.066 0.000 3.267 343 C HA -0.142 4.321 4.460 0.004 0.000 0.260 343 C C 1.767 176.869 174.990 0.187 0.000 1.396 343 C CA 0.834 59.930 59.018 0.130 0.000 2.176 343 C CB -2.252 25.604 27.740 0.193 0.000 1.417 343 C HN 1.012 nan 8.230 nan 0.000 0.517 344 G N -0.155 108.716 108.800 0.118 0.000 2.572 344 G HA2 -0.081 3.882 3.960 0.004 0.000 0.216 344 G HA3 -0.081 3.882 3.960 0.004 0.000 0.216 344 G C 1.443 176.427 174.900 0.139 0.000 1.133 344 G CA 0.881 46.057 45.100 0.126 0.000 0.791 344 G HN 0.567 nan 8.290 nan 0.000 0.538 345 K N 1.169 121.632 120.400 0.106 0.000 1.991 345 K HA 0.036 4.358 4.320 0.004 0.000 0.207 345 K C 2.226 178.850 176.600 0.040 0.000 1.045 345 K CA 0.948 57.272 56.287 0.062 0.000 0.937 345 K CB -0.426 32.092 32.500 0.030 0.000 0.720 345 K HN 0.162 nan 8.250 nan 0.000 0.438 346 E N -0.934 119.276 120.200 0.017 0.000 2.393 346 E HA -0.129 4.223 4.350 0.004 0.000 0.201 346 E C -0.089 176.229 176.600 -0.471 0.000 1.025 346 E CA 0.916 57.191 56.400 -0.209 0.000 0.856 346 E CB -0.112 29.434 29.700 -0.258 0.000 0.771 346 E HN 0.230 nan 8.360 nan 0.000 0.526 347 F N -1.290 118.682 119.950 0.036 0.000 2.749 347 F HA 0.213 4.742 4.527 0.004 0.000 0.380 347 F C 1.034 176.891 175.800 0.095 0.000 1.365 347 F CA -0.321 57.724 58.000 0.075 0.000 1.186 347 F CB 0.468 39.495 39.000 0.045 0.000 1.080 347 F HN -0.177 nan 8.300 nan 0.000 0.513 348 T N -1.440 113.200 114.554 0.143 0.000 2.915 348 T HA -0.120 4.233 4.350 0.004 0.000 0.269 348 T C 1.797 176.566 174.700 0.114 0.000 1.071 348 T CA 1.425 63.592 62.100 0.112 0.000 1.132 348 T CB 0.063 68.961 68.868 0.050 0.000 0.878 348 T HN 0.404 nan 8.240 nan 0.000 0.479 349 E N 0.095 120.358 120.200 0.104 0.000 2.060 349 E HA 0.098 4.450 4.350 0.004 0.000 0.189 349 E C 0.810 177.489 176.600 0.132 0.000 0.974 349 E CA -0.125 56.316 56.400 0.068 0.000 0.808 349 E CB -0.109 29.584 29.700 -0.011 0.000 0.768 349 E HN 0.364 nan 8.360 nan 0.000 0.453 350 F N 0.000 120.004 119.950 0.089 0.000 2.286 350 F HA 0.000 4.530 4.527 0.004 0.000 0.279 350 F CA 0.000 58.072 58.000 0.120 0.000 1.383 350 F CB 0.000 39.135 39.000 0.225 0.000 1.145 350 F HN 0.000 nan 8.300 nan 0.000 0.574