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 2zpk_1_M DATA FIRST_RESID 2 DATA SEQUENCE TVVTQESAXL TTSPGETVTL TcRSSVTTSN YANWVQEKPD HLFTGLIVGT DATA SEQUENCE NNRVPGVPPR FSGSLIGDKA ALTITGAQTE DEAIYFcALW YSNHWVFGGG DATA SEQUENCE TKLTVLGQPK SSPSVTLFPP SSEELETNKA TLVcTITDFY PGVVTVDWKV DATA SEQUENCE DGTPVTQGME TTQPSKQSNN KYMASSYLTL TARAWERHSS YScQVTHEGH DATA SEQUENCE TVEKSLS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.731 174.700 0.052 0.000 1.109 2 T CA 0.000 62.032 62.100 -0.113 0.000 1.349 2 T CB 0.000 68.683 68.868 -0.309 0.000 0.612 3 V N 2.682 122.635 119.914 0.065 0.000 2.628 3 V HA 0.777 4.897 4.120 -0.000 0.000 0.306 3 V C -0.068 176.123 176.094 0.161 0.000 1.045 3 V CA -0.889 61.480 62.300 0.115 0.000 0.905 3 V CB 2.074 33.944 31.823 0.079 0.000 0.997 3 V HN 0.867 nan 8.190 nan 0.000 0.436 4 V N 3.083 123.105 119.914 0.180 0.000 2.459 4 V HA 0.554 4.673 4.120 -0.000 0.000 0.295 4 V C 0.100 176.275 176.094 0.134 0.000 1.029 4 V CA -0.200 62.196 62.300 0.161 0.000 0.874 4 V CB 2.067 33.973 31.823 0.137 0.000 0.985 4 V HN 0.987 nan 8.190 nan 0.000 0.438 5 T N 5.437 120.060 114.554 0.115 0.000 2.824 5 T HA 0.576 4.926 4.350 -0.000 0.000 0.282 5 T C -0.610 174.158 174.700 0.114 0.000 0.993 5 T CA -0.533 61.632 62.100 0.109 0.000 0.967 5 T CB 1.512 70.435 68.868 0.092 0.000 0.960 5 T HN 0.701 nan 8.240 nan 0.000 0.441 6 Q N 1.356 121.228 119.800 0.121 0.000 2.458 6 Q HA 0.461 4.801 4.340 -0.000 0.000 0.282 6 Q C -0.806 175.260 176.000 0.110 0.000 1.106 6 Q CA -1.181 54.704 55.803 0.138 0.000 0.814 6 Q CB 1.879 30.713 28.738 0.159 0.000 1.425 6 Q HN 0.510 nan 8.270 nan 0.000 0.437 7 E N 0.481 120.747 120.200 0.109 0.000 2.413 7 E HA -0.069 4.281 4.350 -0.000 0.000 0.263 7 E C 0.602 177.242 176.600 0.067 0.000 1.015 7 E CA 0.377 56.823 56.400 0.077 0.000 0.916 7 E CB 0.590 30.329 29.700 0.065 0.000 0.947 7 E HN 0.664 nan 8.360 nan 0.000 0.440 8 S N 1.663 117.394 115.700 0.052 0.000 2.406 8 S HA 0.163 4.633 4.470 -0.000 0.000 0.228 8 S C 0.791 175.410 174.600 0.031 0.000 1.020 8 S CA 0.388 58.613 58.200 0.042 0.000 0.965 8 S CB 0.179 63.403 63.200 0.040 0.000 0.798 8 S HN 0.572 nan 8.310 nan 0.000 0.488 12 T N 0.346 114.897 114.554 -0.005 0.000 2.841 12 T HA 0.669 5.019 4.350 -0.000 0.000 0.283 12 T C -0.576 174.115 174.700 -0.015 0.000 1.000 12 T CA -0.412 61.683 62.100 -0.007 0.000 0.977 12 T CB 2.197 71.059 68.868 -0.009 0.000 0.979 12 T HN 0.639 nan 8.240 nan 0.000 0.446 13 T N 1.025 115.570 114.554 -0.016 0.000 2.838 13 T HA 0.719 5.068 4.350 -0.000 0.000 0.292 13 T C -1.038 173.651 174.700 -0.018 0.000 1.113 13 T CA -0.453 61.632 62.100 -0.025 0.000 1.008 13 T CB 1.576 70.419 68.868 -0.041 0.000 1.259 13 T HN 0.493 nan 8.240 nan 0.000 0.520 14 S N 1.735 117.422 115.700 -0.022 0.000 2.600 14 S HA 0.676 5.146 4.470 -0.000 0.000 0.300 14 S C -2.765 171.823 174.600 -0.020 0.000 1.087 14 S CA -1.097 57.094 58.200 -0.016 0.000 0.965 14 S CB 1.715 64.906 63.200 -0.015 0.000 1.089 14 S HN 0.546 nan 8.310 nan 0.000 0.496 15 P HA 0.241 nan 4.420 nan 0.000 0.265 15 P C 0.852 178.137 177.300 -0.025 0.000 1.193 15 P CA 1.088 64.180 63.100 -0.014 0.000 0.765 15 P CB 0.302 32.001 31.700 -0.001 0.000 0.823 16 G N 1.753 110.530 108.800 -0.038 0.000 2.234 16 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.235 16 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.235 16 G C 0.169 175.036 174.900 -0.054 0.000 0.997 16 G CA -0.297 44.777 45.100 -0.044 0.000 0.623 16 G HN 0.539 nan 8.290 nan 0.000 0.514 17 E N 0.727 120.895 120.200 -0.054 0.000 2.371 17 E HA 0.477 4.827 4.350 -0.000 0.000 0.257 17 E C -0.138 176.412 176.600 -0.082 0.000 1.134 17 E CA 0.179 56.543 56.400 -0.059 0.000 0.919 17 E CB 0.526 30.196 29.700 -0.050 0.000 1.025 17 E HN 0.130 nan 8.360 nan 0.000 0.438 18 T N 1.111 115.616 114.554 -0.081 0.000 2.799 18 T HA 0.342 4.692 4.350 -0.000 0.000 0.286 18 T C -0.753 173.885 174.700 -0.102 0.000 0.973 18 T CA -0.472 61.567 62.100 -0.101 0.000 1.035 18 T CB 1.048 69.864 68.868 -0.087 0.000 0.932 18 T HN 0.139 nan 8.240 nan 0.000 0.469 19 V N 3.581 123.415 119.914 -0.134 0.000 2.789 19 V HA 0.717 4.837 4.120 -0.000 0.000 0.311 19 V C -0.806 175.189 176.094 -0.165 0.000 1.073 19 V CA -0.374 61.847 62.300 -0.132 0.000 0.921 19 V CB 2.532 34.277 31.823 -0.130 0.000 1.009 19 V HN 0.967 nan 8.190 nan 0.000 0.426 20 T N 7.481 121.953 114.554 -0.137 0.000 2.812 20 T HA 0.674 5.024 4.350 -0.000 0.000 0.282 20 T C -0.962 173.658 174.700 -0.134 0.000 0.990 20 T CA -0.261 61.749 62.100 -0.150 0.000 0.960 20 T CB 1.216 70.026 68.868 -0.097 0.000 0.948 20 T HN 0.412 nan 8.240 nan 0.000 0.438 21 L N 3.402 124.502 121.223 -0.205 0.000 2.334 21 L HA 0.737 5.077 4.340 -0.000 0.000 0.276 21 L C 0.810 177.690 176.870 0.016 0.000 1.014 21 L CA -0.409 54.363 54.840 -0.114 0.000 0.815 21 L CB 1.901 43.834 42.059 -0.210 0.000 1.268 21 L HN 0.826 nan 8.230 nan 0.000 0.428 22 T N -1.474 113.201 114.554 0.201 0.000 2.930 22 T HA 0.658 5.008 4.350 -0.000 0.000 0.290 22 T C -0.866 174.069 174.700 0.391 0.000 1.052 22 T CA -0.792 61.487 62.100 0.298 0.000 1.017 22 T CB 1.731 70.695 68.868 0.160 0.000 1.137 22 T HN 0.658 nan 8.240 nan 0.000 0.511 23 c N 2.575 121.373 118.600 0.329 0.000 2.522 23 c HA 0.732 5.301 4.570 -0.000 0.000 0.344 23 c C -0.255 173.906 174.090 0.119 0.000 1.104 23 c CA -0.628 55.804 56.329 0.172 0.000 1.317 23 c CB -0.077 42.423 42.510 -0.017 0.000 1.896 23 c HN 1.146 nan 8.230 nan 0.000 0.443 24 R N 3.690 124.252 120.500 0.104 0.000 2.474 24 R HA 0.645 4.985 4.340 -0.000 0.000 0.295 24 R C -0.278 176.084 176.300 0.104 0.000 0.980 24 R CA 0.001 56.157 56.100 0.095 0.000 0.934 24 R CB 1.531 31.884 30.300 0.088 0.000 1.101 24 R HN 0.756 nan 8.270 nan 0.000 0.469 25 S N 1.289 117.059 115.700 0.117 0.000 2.508 25 S HA 0.088 4.558 4.470 -0.000 0.000 0.284 25 S C 0.466 175.131 174.600 0.108 0.000 1.192 25 S CA -0.632 57.677 58.200 0.182 0.000 1.070 25 S CB 1.171 64.519 63.200 0.247 0.000 1.004 25 S HN 0.698 nan 8.310 nan 0.000 0.493 26 S N 3.140 118.886 115.700 0.077 0.000 2.942 26 S HA 0.307 4.776 4.470 -0.000 0.000 0.244 26 S C -0.070 174.516 174.600 -0.024 0.000 1.011 26 S CA -0.464 57.746 58.200 0.018 0.000 1.102 26 S CB -0.876 62.327 63.200 0.004 0.000 0.812 26 S HN 0.532 nan 8.310 nan 0.000 0.486 27 V N 1.188 121.131 119.914 0.048 0.000 2.817 27 V HA 0.598 4.717 4.120 -0.000 0.000 0.303 27 V C 0.025 176.126 176.094 0.013 0.000 1.151 27 V CA -0.381 61.939 62.300 0.034 0.000 0.929 27 V CB 1.959 33.804 31.823 0.037 0.000 1.030 27 V HN 0.622 nan 8.190 nan 0.000 0.427 28 T N -0.910 113.637 114.554 -0.012 0.000 2.883 28 T HA 0.383 4.733 4.350 -0.000 0.000 0.284 28 T C 1.261 175.908 174.700 -0.089 0.000 1.041 28 T CA 0.231 62.310 62.100 -0.035 0.000 1.007 28 T CB 1.702 70.552 68.868 -0.031 0.000 1.220 28 T HN 0.847 nan 8.240 nan 0.000 0.552 29 T N -1.212 113.270 114.554 -0.121 0.000 2.977 29 T HA -0.059 4.291 4.350 -0.000 0.000 0.271 29 T C 1.894 176.311 174.700 -0.471 0.000 1.105 29 T CA 1.251 63.209 62.100 -0.237 0.000 1.116 29 T CB -0.867 67.887 68.868 -0.191 0.000 0.878 29 T HN 0.478 nan 8.240 nan 0.000 0.509 30 S N 2.083 117.613 115.700 -0.284 0.000 2.555 30 S HA 0.036 4.506 4.470 -0.000 0.000 0.230 30 S C 1.436 175.992 174.600 -0.073 0.000 0.978 30 S CA 0.610 58.684 58.200 -0.209 0.000 0.934 30 S CB -0.463 62.727 63.200 -0.016 0.000 0.766 30 S HN 0.730 nan 8.310 nan 0.000 0.533 31 N N 0.109 118.728 118.700 -0.135 0.000 2.336 31 N HA 0.150 4.890 4.740 -0.000 0.000 0.189 31 N C -0.771 174.762 175.510 0.039 0.000 1.113 31 N CA -0.165 52.849 53.050 -0.060 0.000 0.858 31 N CB -0.101 38.296 38.487 -0.150 0.000 0.970 31 N HN 0.235 nan 8.380 nan 0.000 0.471 32 Y N 0.104 120.414 120.300 0.017 0.000 2.973 32 Y HA -0.312 4.238 4.550 -0.000 0.000 0.210 32 Y C 0.602 176.593 175.900 0.151 0.000 1.191 32 Y CA -0.214 57.933 58.100 0.078 0.000 0.991 32 Y CB -2.310 36.190 38.460 0.067 0.000 1.231 32 Y HN 0.091 nan 8.280 nan 0.000 0.504 33 A N 1.498 124.393 122.820 0.126 0.000 2.567 33 A HA 0.132 4.452 4.320 -0.000 0.000 0.240 33 A C 0.615 178.249 177.584 0.084 0.000 1.053 33 A CA 0.441 52.515 52.037 0.061 0.000 0.755 33 A CB 0.098 19.108 19.000 0.016 0.000 0.978 33 A HN 0.683 nan 8.150 nan 0.000 0.507 34 N N 2.043 120.715 118.700 -0.047 0.000 2.314 34 N HA 0.482 5.221 4.740 -0.000 0.000 0.294 34 N C -1.726 173.685 175.510 -0.166 0.000 1.029 34 N CA -0.527 52.500 53.050 -0.039 0.000 0.845 34 N CB 0.987 39.384 38.487 -0.150 0.000 1.321 34 N HN 0.640 nan 8.380 nan 0.000 0.481 35 W N 3.068 124.434 121.300 0.111 0.000 2.587 35 W HA 0.547 5.207 4.660 -0.000 0.000 0.324 35 W C -0.657 175.960 176.519 0.163 0.000 1.040 35 W CA -0.541 56.904 57.345 0.167 0.000 1.222 35 W CB 1.668 31.225 29.460 0.162 0.000 1.381 35 W HN 0.016 nan 8.180 nan 0.000 0.483 36 V N 2.907 123.096 119.914 0.459 0.000 2.735 36 V HA 0.414 4.534 4.120 -0.000 0.000 0.310 36 V C -0.491 175.811 176.094 0.347 0.000 1.061 36 V CA -1.199 61.318 62.300 0.362 0.000 0.913 36 V CB 1.801 33.848 31.823 0.374 0.000 1.005 36 V HN 0.508 nan 8.190 nan 0.000 0.428 37 Q N 2.514 122.393 119.800 0.133 0.000 2.312 37 Q HA 0.520 4.860 4.340 -0.000 0.000 0.263 37 Q C -0.951 174.931 176.000 -0.196 0.000 0.995 37 Q CA -0.486 55.209 55.803 -0.180 0.000 0.853 37 Q CB 2.049 30.611 28.738 -0.293 0.000 1.300 37 Q HN 0.849 nan 8.270 nan 0.000 0.448 38 E N 3.669 123.661 120.200 -0.346 0.000 2.165 38 E HA 0.340 4.690 4.350 -0.000 0.000 0.266 38 E C -1.352 175.041 176.600 -0.345 0.000 0.889 38 E CA -0.408 55.652 56.400 -0.566 0.000 0.756 38 E CB 1.226 30.495 29.700 -0.717 0.000 1.131 38 E HN 0.462 nan 8.360 nan 0.000 0.411 39 K N 3.960 124.206 120.400 -0.257 0.000 2.221 39 K HA 0.491 4.811 4.320 -0.000 0.000 0.243 39 K C -2.597 173.961 176.600 -0.071 0.000 0.968 39 K CA -2.281 53.935 56.287 -0.119 0.000 0.846 39 K CB 1.689 34.158 32.500 -0.052 0.000 1.141 39 K HN 0.324 nan 8.250 nan 0.000 0.434 40 P HA 0.029 nan 4.420 nan 0.000 0.271 40 P C -1.268 176.044 177.300 0.020 0.000 1.216 40 P CA -0.005 63.119 63.100 0.040 0.000 0.776 40 P CB 0.448 32.261 31.700 0.188 0.000 0.881 41 D N 2.467 122.870 120.400 0.005 0.000 2.373 41 D HA 0.130 4.770 4.640 -0.000 0.000 0.227 41 D C 0.228 176.567 176.300 0.065 0.000 1.091 41 D CA -0.044 53.948 54.000 -0.014 0.000 0.840 41 D CB 0.122 40.903 40.800 -0.033 0.000 1.060 41 D HN 0.467 nan 8.370 nan 0.000 0.502 42 H N 0.764 119.834 119.070 -0.001 0.000 2.791 42 H HA -0.170 4.386 4.556 -0.000 0.000 0.302 42 H C -0.451 174.912 175.328 0.058 0.000 1.198 42 H CA 0.337 56.414 56.048 0.048 0.000 1.145 42 H CB -1.638 28.209 29.762 0.142 0.000 1.385 42 H HN 0.452 nan 8.280 nan 0.000 0.409 43 L N 0.716 121.952 121.223 0.023 0.000 2.270 43 L HA 0.302 4.642 4.340 -0.000 0.000 0.286 43 L C 0.411 177.231 176.870 -0.082 0.000 1.059 43 L CA -0.173 54.684 54.840 0.029 0.000 0.839 43 L CB 0.251 42.315 42.059 0.009 0.000 1.221 43 L HN -0.025 nan 8.230 nan 0.000 0.431 44 F N 1.168 121.121 119.950 0.006 0.000 2.421 44 F HA 0.463 4.990 4.527 -0.000 0.000 0.337 44 F C 0.632 176.423 175.800 -0.015 0.000 1.105 44 F CA -0.366 57.630 58.000 -0.006 0.000 1.049 44 F CB 2.070 41.044 39.000 -0.044 0.000 1.139 44 F HN 0.235 nan 8.300 nan 0.000 0.479 45 T N 1.878 116.520 114.554 0.146 0.000 2.879 45 T HA 0.461 4.811 4.350 -0.000 0.000 0.290 45 T C 0.050 174.795 174.700 0.076 0.000 0.993 45 T CA -0.861 61.282 62.100 0.071 0.000 0.975 45 T CB 1.494 70.363 68.868 0.001 0.000 0.981 45 T HN 0.828 nan 8.240 nan 0.000 0.439 46 G N 1.868 110.703 108.800 0.058 0.000 2.403 46 G HA2 0.488 4.448 3.960 -0.000 0.000 0.259 46 G HA3 0.488 4.448 3.960 -0.000 0.000 0.259 46 G C 0.517 175.435 174.900 0.030 0.000 1.244 46 G CA -0.385 44.750 45.100 0.059 0.000 0.849 46 G HN 0.740 nan 8.290 nan 0.000 0.532 47 L N 2.028 123.288 121.223 0.062 0.000 2.435 47 L HA 0.387 4.727 4.340 -0.000 0.000 0.195 47 L C 0.296 177.212 176.870 0.076 0.000 1.072 47 L CA 0.270 55.106 54.840 -0.005 0.000 0.833 47 L CB 0.027 42.045 42.059 -0.068 0.000 1.081 47 L HN 0.302 nan 8.230 nan 0.000 0.485 48 I N 1.076 121.755 120.570 0.182 0.000 2.647 48 I HA 0.418 4.588 4.170 -0.000 0.000 0.295 48 I C -0.529 175.710 176.117 0.204 0.000 1.078 48 I CA -0.674 60.756 61.300 0.216 0.000 1.048 48 I CB 2.166 40.370 38.000 0.341 0.000 1.239 48 I HN -0.207 nan 8.210 nan 0.000 0.421 49 V N 0.351 120.362 119.914 0.161 0.000 3.001 49 V HA 0.951 5.071 4.120 -0.000 0.000 0.314 49 V C 0.582 176.785 176.094 0.182 0.000 1.099 49 V CA -0.425 61.964 62.300 0.148 0.000 0.989 49 V CB 1.417 33.295 31.823 0.093 0.000 1.040 49 V HN 1.117 nan 8.190 nan 0.000 0.434 50 G N 1.710 110.654 108.800 0.240 0.000 2.323 50 G HA2 -0.122 3.838 3.960 -0.000 0.000 0.292 50 G HA3 -0.122 3.838 3.960 -0.000 0.000 0.292 50 G C 0.664 175.643 174.900 0.132 0.000 1.040 50 G CA 1.142 46.389 45.100 0.244 0.000 0.942 50 G HN 2.215 nan 8.290 nan 0.000 0.506 51 T N -1.780 112.864 114.554 0.151 0.000 12.380 51 T HA -0.392 3.958 4.350 -0.000 0.000 0.415 51 T C 1.411 176.218 174.700 0.179 0.000 1.471 51 T CA 2.519 64.709 62.100 0.150 0.000 2.420 51 T CB -1.294 67.609 68.868 0.058 0.000 2.818 51 T HN 1.981 nan 8.240 nan 0.000 0.798 52 N N 0.660 119.439 118.700 0.131 0.000 2.142 52 N HA 0.112 4.852 4.740 -0.000 0.000 0.233 52 N C -1.000 174.568 175.510 0.098 0.000 1.335 52 N CA -0.347 52.768 53.050 0.108 0.000 0.837 52 N CB 0.065 38.595 38.487 0.073 0.000 1.238 52 N HN 0.410 nan 8.380 nan 0.000 0.501 53 N N 1.483 120.249 118.700 0.110 0.000 2.420 53 N HA 0.105 4.845 4.740 -0.000 0.000 0.249 53 N C -0.589 174.979 175.510 0.097 0.000 1.033 53 N CA -0.265 52.841 53.050 0.093 0.000 0.944 53 N CB 1.971 40.512 38.487 0.090 0.000 1.113 53 N HN 0.262 nan 8.380 nan 0.000 0.502 54 R N 1.799 122.350 120.500 0.084 0.000 2.389 54 R HA 0.176 4.516 4.340 -0.000 0.000 0.295 54 R C -0.286 176.053 176.300 0.066 0.000 1.075 54 R CA -0.427 55.724 56.100 0.084 0.000 1.005 54 R CB 0.541 30.894 30.300 0.088 0.000 0.987 54 R HN 0.211 nan 8.270 nan 0.000 0.452 55 V N 7.932 127.880 119.914 0.057 0.000 2.585 55 V HA 0.083 4.202 4.120 -0.000 0.000 0.296 55 V C -1.720 174.395 176.094 0.036 0.000 1.035 55 V CA -1.090 61.233 62.300 0.039 0.000 1.084 55 V CB 0.783 32.622 31.823 0.028 0.000 0.953 55 V HN 0.850 nan 8.190 nan 0.000 0.483 56 P HA 0.177 nan 4.420 nan 0.000 0.265 56 P C 0.931 178.249 177.300 0.030 0.000 1.193 56 P CA 1.170 64.288 63.100 0.031 0.000 0.765 56 P CB 0.650 32.365 31.700 0.024 0.000 0.823 57 G N 1.176 109.998 108.800 0.036 0.000 2.241 57 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.244 57 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.244 57 G C 0.050 174.980 174.900 0.049 0.000 0.998 57 G CA -0.040 45.083 45.100 0.038 0.000 0.621 57 G HN 0.558 nan 8.290 nan 0.000 0.519 58 V N 3.180 123.125 119.914 0.051 0.000 2.637 58 V HA 0.384 4.504 4.120 -0.000 0.000 0.296 58 V C -1.205 174.978 176.094 0.148 0.000 1.046 58 V CA -0.896 61.442 62.300 0.064 0.000 1.066 58 V CB 1.096 32.928 31.823 0.014 0.000 0.968 58 V HN 0.190 nan 8.190 nan 0.000 0.483 59 P HA 0.116 nan 4.420 nan 0.000 0.266 59 P C -1.986 175.455 177.300 0.235 0.000 1.195 59 P CA -1.073 62.167 63.100 0.234 0.000 0.768 59 P CB 0.014 31.886 31.700 0.286 0.000 0.838 60 P HA -0.137 nan 4.420 nan 0.000 0.225 60 P C 1.109 178.426 177.300 0.029 0.000 1.148 60 P CA 1.208 64.353 63.100 0.075 0.000 0.779 60 P CB -0.139 31.583 31.700 0.037 0.000 0.780 61 R N -1.153 119.321 120.500 -0.044 0.000 2.241 61 R HA -0.027 4.313 4.340 -0.000 0.000 0.224 61 R C 0.192 176.302 176.300 -0.316 0.000 1.101 61 R CA 0.510 56.483 56.100 -0.212 0.000 0.995 61 R CB -0.980 29.117 30.300 -0.339 0.000 0.870 61 R HN 0.088 nan 8.270 nan 0.000 0.463 62 F N 2.023 121.954 119.950 -0.032 0.000 2.404 62 F HA 0.293 4.820 4.527 -0.000 0.000 0.345 62 F C 0.463 176.229 175.800 -0.057 0.000 1.110 62 F CA -0.353 57.612 58.000 -0.059 0.000 1.130 62 F CB 1.614 40.604 39.000 -0.017 0.000 1.129 62 F HN 0.078 nan 8.300 nan 0.000 0.500 63 S N 1.268 117.001 115.700 0.055 0.000 2.588 63 S HA 0.923 5.393 4.470 -0.000 0.000 0.275 63 S C -0.633 173.946 174.600 -0.036 0.000 1.130 63 S CA -0.897 57.317 58.200 0.023 0.000 0.855 63 S CB 1.734 64.933 63.200 -0.001 0.000 1.116 63 S HN 0.876 nan 8.310 nan 0.000 0.472 64 G N 0.211 109.018 108.800 0.012 0.000 2.453 64 G HA2 0.766 4.726 3.960 -0.000 0.000 0.323 64 G HA3 0.766 4.726 3.960 -0.000 0.000 0.323 64 G C -0.621 174.310 174.900 0.053 0.000 1.198 64 G CA -0.432 44.684 45.100 0.027 0.000 0.959 64 G HN 1.635 nan 8.290 nan 0.000 0.482 65 S N -0.386 115.359 115.700 0.074 0.000 2.661 65 S HA 0.674 5.143 4.470 -0.000 0.000 0.268 65 S C -1.319 173.339 174.600 0.096 0.000 1.162 65 S CA -0.933 57.305 58.200 0.063 0.000 0.817 65 S CB 1.029 64.244 63.200 0.025 0.000 1.141 65 S HN 0.591 nan 8.310 nan 0.000 0.477 66 L N 0.989 122.253 121.223 0.068 0.000 2.322 66 L HA 0.648 4.987 4.340 -0.000 0.000 0.281 66 L C -1.036 175.864 176.870 0.051 0.000 1.014 66 L CA -0.748 54.135 54.840 0.071 0.000 0.815 66 L CB 1.394 43.483 42.059 0.050 0.000 1.247 66 L HN 0.601 nan 8.230 nan 0.000 0.421 67 I N 2.367 122.971 120.570 0.058 0.000 2.439 67 I HA 0.426 4.596 4.170 -0.000 0.000 0.285 67 I C 0.958 177.100 176.117 0.043 0.000 1.021 67 I CA -0.250 61.075 61.300 0.041 0.000 1.091 67 I CB 1.594 39.617 38.000 0.037 0.000 1.242 67 I HN 0.868 nan 8.210 nan 0.000 0.439 68 G N 5.933 114.752 108.800 0.032 0.000 2.660 68 G HA2 -0.378 3.581 3.960 -0.000 0.000 0.321 68 G HA3 -0.378 3.581 3.960 -0.000 0.000 0.321 68 G C 0.648 175.569 174.900 0.035 0.000 1.246 68 G CA 0.795 45.913 45.100 0.030 0.000 1.000 68 G HN 0.836 nan 8.290 nan 0.000 0.550 69 D N 1.475 121.899 120.400 0.039 0.000 2.328 69 D HA 0.165 4.805 4.640 -0.000 0.000 0.226 69 D C 0.835 177.169 176.300 0.056 0.000 1.066 69 D CA 0.793 54.819 54.000 0.042 0.000 0.861 69 D CB 0.097 40.920 40.800 0.039 0.000 0.912 69 D HN 0.626 nan 8.370 nan 0.000 0.521 70 K N -0.198 120.244 120.400 0.069 0.000 2.340 70 K HA 0.698 5.018 4.320 -0.000 0.000 0.244 70 K C -0.684 175.990 176.600 0.123 0.000 0.973 70 K CA -1.058 55.287 56.287 0.096 0.000 0.828 70 K CB 2.399 34.964 32.500 0.108 0.000 1.226 70 K HN -0.006 nan 8.250 nan 0.000 0.437 71 A N 0.796 123.718 122.820 0.169 0.000 2.302 71 A HA 0.752 5.071 4.320 -0.000 0.000 0.285 71 A C -0.833 176.999 177.584 0.412 0.000 1.105 71 A CA -0.332 51.868 52.037 0.271 0.000 0.816 71 A CB 0.718 19.881 19.000 0.271 0.000 1.067 71 A HN 0.691 nan 8.150 nan 0.000 0.489 72 A N 0.686 123.732 122.820 0.376 0.000 2.486 72 A HA 0.631 4.951 4.320 -0.000 0.000 0.300 72 A C -1.343 176.114 177.584 -0.211 0.000 1.048 72 A CA -0.414 51.706 52.037 0.139 0.000 0.696 72 A CB 1.251 20.271 19.000 0.034 0.000 1.278 72 A HN 1.599 nan 8.150 nan 0.000 0.405 73 L N 1.659 122.403 121.223 -0.799 0.000 2.305 73 L HA 0.742 5.082 4.340 -0.000 0.000 0.284 73 L C -0.400 176.156 176.870 -0.523 0.000 1.013 73 L CA 0.366 54.607 54.840 -0.998 0.000 0.819 73 L CB 1.851 42.803 42.059 -1.845 0.000 1.227 73 L HN 0.634 nan 8.230 nan 0.000 0.417 74 T N 6.422 120.784 114.554 -0.319 0.000 2.794 74 T HA 0.589 4.939 4.350 -0.000 0.000 0.280 74 T C -0.116 174.439 174.700 -0.241 0.000 0.987 74 T CA -0.120 61.838 62.100 -0.236 0.000 0.993 74 T CB 0.873 69.647 68.868 -0.158 0.000 0.939 74 T HN 0.425 nan 8.240 nan 0.000 0.449 75 I N 3.112 123.511 120.570 -0.286 0.000 2.354 75 I HA 0.243 4.413 4.170 -0.000 0.000 0.286 75 I C 0.216 176.161 176.117 -0.286 0.000 1.007 75 I CA -0.616 60.448 61.300 -0.393 0.000 1.167 75 I CB 1.221 38.945 38.000 -0.461 0.000 1.320 75 I HN 0.503 nan 8.210 nan 0.000 0.458 76 T N 4.819 119.218 114.554 -0.257 0.000 2.811 76 T HA 0.446 4.796 4.350 -0.000 0.000 0.309 76 T C 0.642 175.241 174.700 -0.168 0.000 1.005 76 T CA -0.351 61.645 62.100 -0.173 0.000 0.955 76 T CB 0.645 69.436 68.868 -0.128 0.000 0.970 76 T HN 1.021 nan 8.240 nan 0.000 0.496 77 G N 2.648 111.361 108.800 -0.145 0.000 2.742 77 G HA2 0.106 4.066 3.960 -0.000 0.000 0.257 77 G HA3 0.106 4.066 3.960 -0.000 0.000 0.257 77 G C 0.127 174.944 174.900 -0.138 0.000 1.143 77 G CA -0.620 44.410 45.100 -0.118 0.000 1.064 77 G HN 1.084 nan 8.290 nan 0.000 0.529 78 A N 0.874 123.614 122.820 -0.135 0.000 2.531 78 A HA 0.566 4.886 4.320 -0.000 0.000 0.236 78 A C 0.654 178.198 177.584 -0.067 0.000 1.062 78 A CA 0.450 52.412 52.037 -0.126 0.000 0.760 78 A CB 0.393 19.334 19.000 -0.097 0.000 0.995 78 A HN 0.603 nan 8.150 nan 0.000 0.501 79 Q N 0.502 120.278 119.800 -0.041 0.000 2.257 79 Q HA 0.327 4.667 4.340 -0.000 0.000 0.262 79 Q C 1.503 177.531 176.000 0.046 0.000 0.997 79 Q CA 0.289 56.096 55.803 0.007 0.000 0.873 79 Q CB 1.255 30.006 28.738 0.023 0.000 1.312 79 Q HN 0.951 nan 8.270 nan 0.000 0.450 80 T N -1.822 112.767 114.554 0.057 0.000 2.737 80 T HA -0.251 4.099 4.350 -0.000 0.000 0.269 80 T C 1.188 175.960 174.700 0.122 0.000 1.040 80 T CA 1.884 64.036 62.100 0.087 0.000 1.142 80 T CB -0.113 68.814 68.868 0.099 0.000 0.861 80 T HN 0.775 nan 8.240 nan 0.000 0.456 81 E N 1.336 121.611 120.200 0.124 0.000 2.472 81 E HA -0.135 4.215 4.350 -0.000 0.000 0.200 81 E C 1.041 177.747 176.600 0.176 0.000 1.046 81 E CA 1.045 57.535 56.400 0.149 0.000 0.871 81 E CB -0.330 29.449 29.700 0.130 0.000 0.806 81 E HN 0.421 nan 8.360 nan 0.000 0.533 82 D N 1.345 121.858 120.400 0.189 0.000 2.355 82 D HA -0.052 4.588 4.640 -0.000 0.000 0.218 82 D C 0.018 176.492 176.300 0.290 0.000 1.004 82 D CA 0.335 54.511 54.000 0.293 0.000 0.880 82 D CB -0.061 40.882 40.800 0.237 0.000 0.911 82 D HN 0.408 nan 8.370 nan 0.000 0.528 83 E N 0.757 121.063 120.200 0.177 0.000 2.415 83 E HA 0.289 4.639 4.350 -0.000 0.000 0.260 83 E C -0.547 176.108 176.600 0.092 0.000 1.016 83 E CA -0.225 56.255 56.400 0.133 0.000 0.924 83 E CB 0.310 30.052 29.700 0.070 0.000 0.961 83 E HN 0.114 nan 8.360 nan 0.000 0.459 84 A N 4.245 127.108 122.820 0.072 0.000 2.456 84 A HA 0.388 4.708 4.320 -0.000 0.000 0.294 84 A C -1.448 176.042 177.584 -0.157 0.000 1.057 84 A CA -0.843 51.128 52.037 -0.109 0.000 0.623 84 A CB 0.578 19.404 19.000 -0.291 0.000 1.338 84 A HN 0.550 nan 8.150 nan 0.000 0.464 85 I N 0.490 120.881 120.570 -0.297 0.000 2.392 85 I HA 0.468 4.638 4.170 -0.000 0.000 0.295 85 I C -1.299 174.523 176.117 -0.491 0.000 0.985 85 I CA -0.392 60.732 61.300 -0.294 0.000 1.221 85 I CB 1.305 39.137 38.000 -0.281 0.000 1.366 85 I HN 0.582 nan 8.210 nan 0.000 0.467 86 Y N 5.314 125.515 120.300 -0.165 0.000 2.328 86 Y HA 0.497 5.047 4.550 -0.000 0.000 0.336 86 Y C -0.537 175.342 175.900 -0.035 0.000 0.960 86 Y CA -0.535 57.598 58.100 0.055 0.000 1.134 86 Y CB 1.358 39.938 38.460 0.200 0.000 1.166 86 Y HN 0.299 nan 8.280 nan 0.000 0.464 87 F N 2.508 122.691 119.950 0.389 0.000 2.480 87 F HA 0.594 5.121 4.527 -0.000 0.000 0.329 87 F C 0.266 176.166 175.800 0.166 0.000 1.091 87 F CA -1.094 57.086 58.000 0.300 0.000 0.972 87 F CB 1.103 40.289 39.000 0.310 0.000 1.150 87 F HN 0.527 nan 8.300 nan 0.000 0.467 88 c N 1.023 119.642 118.600 0.032 0.000 2.399 88 c HA 0.991 5.561 4.570 -0.000 0.000 0.348 88 c C -0.236 173.761 174.090 -0.155 0.000 1.183 88 c CA -0.800 55.237 56.329 -0.486 0.000 2.023 88 c CB 0.610 42.435 42.510 -1.142 0.000 2.361 88 c HN 1.057 nan 8.230 nan 0.000 0.521 89 A N 2.232 124.883 122.820 -0.282 0.000 2.422 89 A HA 0.808 5.128 4.320 -0.000 0.000 0.302 89 A C -1.049 176.506 177.584 -0.049 0.000 1.041 89 A CA -0.534 51.327 52.037 -0.294 0.000 0.708 89 A CB 0.809 19.384 19.000 -0.709 0.000 1.257 89 A HN 0.990 nan 8.150 nan 0.000 0.414 90 L N 1.983 123.155 121.223 -0.085 0.000 2.346 90 L HA 0.473 4.813 4.340 -0.000 0.000 0.274 90 L C -0.478 176.122 176.870 -0.451 0.000 1.007 90 L CA -0.554 54.133 54.840 -0.255 0.000 0.818 90 L CB 1.885 43.587 42.059 -0.595 0.000 1.284 90 L HN 0.856 nan 8.230 nan 0.000 0.424 91 W N 3.662 124.449 121.300 -0.854 0.000 2.332 91 W HA 0.299 4.959 4.660 -0.000 0.000 0.306 91 W C -1.489 174.580 176.519 -0.751 0.000 1.149 91 W CA -0.503 56.155 57.345 -1.146 0.000 1.271 91 W CB 0.760 29.486 29.460 -1.225 0.000 1.243 91 W HN 0.488 nan 8.180 nan 0.000 0.459 92 Y N 6.234 125.838 120.300 -1.160 0.000 2.960 92 Y HA 0.059 4.609 4.550 -0.000 0.000 0.343 92 Y C 1.335 176.586 175.900 -1.080 0.000 1.106 92 Y CA -0.057 57.471 58.100 -0.953 0.000 1.221 92 Y CB 0.413 38.361 38.460 -0.855 0.000 1.232 92 Y HN 0.640 nan 8.280 nan 0.000 0.577 93 S N 0.287 115.442 115.700 -0.907 0.000 1.794 93 S HA -0.358 4.112 4.470 -0.000 0.000 0.226 93 S C 0.839 175.082 174.600 -0.595 0.000 0.924 93 S CA 2.192 60.083 58.200 -0.515 0.000 1.546 93 S CB -0.859 62.208 63.200 -0.222 0.000 2.033 93 S HN 0.850 nan 8.310 nan 0.000 0.543 94 N N 1.252 119.411 118.700 -0.901 0.000 1.997 94 N HA 0.144 4.883 4.740 -0.000 0.000 0.225 94 N C -0.406 174.793 175.510 -0.518 0.000 1.383 94 N CA 0.377 53.122 53.050 -0.508 0.000 0.770 94 N CB -0.078 38.351 38.487 -0.097 0.000 1.178 94 N HN 0.886 nan 8.380 nan 0.000 0.515 95 H N -2.650 115.707 119.070 -1.188 0.000 3.079 95 H HA 0.347 4.902 4.556 -0.000 0.000 0.356 95 H C -1.777 173.279 175.328 -0.453 0.000 1.221 95 H CA -0.737 55.014 56.048 -0.496 0.000 1.185 95 H CB 0.030 29.695 29.762 -0.162 0.000 1.882 95 H HN -0.011 nan 8.280 nan 0.000 0.543 96 W N 1.833 123.200 121.300 0.111 0.000 2.315 96 W HA 0.514 5.174 4.660 -0.000 0.000 0.316 96 W C -0.363 176.115 176.519 -0.068 0.000 1.211 96 W CA -0.502 56.835 57.345 -0.014 0.000 1.201 96 W CB 1.663 31.102 29.460 -0.034 0.000 1.184 96 W HN 0.313 nan 8.180 nan 0.000 0.544 97 V N 4.595 124.552 119.914 0.071 0.000 2.588 97 V HA 0.407 4.527 4.120 -0.000 0.000 0.304 97 V C -0.554 175.531 176.094 -0.016 0.000 1.042 97 V CA -1.218 61.160 62.300 0.131 0.000 0.877 97 V CB 1.079 33.049 31.823 0.246 0.000 0.996 97 V HN 0.244 nan 8.190 nan 0.000 0.425 98 F N 2.015 122.047 119.950 0.137 0.000 2.399 98 F HA 0.688 5.215 4.527 -0.000 0.000 0.334 98 F C 1.211 177.092 175.800 0.136 0.000 1.097 98 F CA -0.015 58.047 58.000 0.103 0.000 1.076 98 F CB 1.312 40.339 39.000 0.046 0.000 1.162 98 F HN 0.615 nan 8.300 nan 0.000 0.495 99 G N 0.526 109.522 108.800 0.327 0.000 2.651 99 G HA2 0.361 4.321 3.960 -0.000 0.000 0.260 99 G HA3 0.361 4.321 3.960 -0.000 0.000 0.260 99 G C 0.973 176.099 174.900 0.377 0.000 1.216 99 G CA -0.279 44.984 45.100 0.272 0.000 0.913 99 G HN 0.912 nan 8.290 nan 0.000 0.535 100 G N -1.517 107.448 108.800 0.274 0.000 2.813 100 G HA2 0.483 4.443 3.960 -0.000 0.000 0.209 100 G HA3 0.483 4.443 3.960 -0.000 0.000 0.209 100 G C 0.955 175.999 174.900 0.239 0.000 1.150 100 G CA 0.916 46.179 45.100 0.271 0.000 0.785 100 G HN 1.957 nan 8.290 nan 0.000 0.535 101 G N -1.500 107.354 108.800 0.090 0.000 2.719 101 G HA2 0.093 4.053 3.960 -0.000 0.000 0.686 101 G HA3 0.093 4.053 3.960 -0.000 0.000 0.686 101 G C -0.547 174.256 174.900 -0.162 0.000 1.201 101 G CA -0.371 44.473 45.100 -0.428 0.000 0.768 101 G HN 0.560 nan 8.290 nan 0.000 0.629 102 T N 2.000 116.480 114.554 -0.123 0.000 2.815 102 T HA 0.502 4.852 4.350 -0.000 0.000 0.289 102 T C 0.244 174.956 174.700 0.020 0.000 1.000 102 T CA -0.550 61.562 62.100 0.020 0.000 0.958 102 T CB 1.503 70.447 68.868 0.127 0.000 0.944 102 T HN 0.713 nan 8.240 nan 0.000 0.442 103 K N 3.606 124.010 120.400 0.005 0.000 2.338 103 K HA 0.325 4.645 4.320 -0.000 0.000 0.290 103 K C -0.793 175.845 176.600 0.064 0.000 1.069 103 K CA -0.828 55.469 56.287 0.018 0.000 0.941 103 K CB -0.216 32.282 32.500 -0.004 0.000 1.023 103 K HN 0.419 nan 8.250 nan 0.000 0.477 104 L N 4.610 125.913 121.223 0.133 0.000 2.257 104 L HA 0.400 4.740 4.340 -0.000 0.000 0.290 104 L C -0.735 176.186 176.870 0.086 0.000 1.044 104 L CA 0.363 55.279 54.840 0.128 0.000 0.810 104 L CB 1.161 43.350 42.059 0.218 0.000 1.193 104 L HN 0.626 nan 8.230 nan 0.000 0.425 105 T N 4.754 119.332 114.554 0.039 0.000 2.806 105 T HA 0.522 4.872 4.350 -0.000 0.000 0.290 105 T C -0.469 174.243 174.700 0.020 0.000 0.966 105 T CA -0.310 61.800 62.100 0.018 0.000 1.060 105 T CB 1.092 69.958 68.868 -0.004 0.000 0.927 105 T HN 0.355 nan 8.240 nan 0.000 0.485 106 V N 5.544 125.473 119.914 0.026 0.000 2.409 106 V HA 0.398 4.518 4.120 -0.000 0.000 0.291 106 V C 0.361 176.464 176.094 0.016 0.000 1.020 106 V CA -0.883 61.430 62.300 0.022 0.000 0.848 106 V CB 1.157 33.004 31.823 0.040 0.000 0.990 106 V HN 0.754 nan 8.190 nan 0.000 0.430 107 L N 3.161 124.387 121.223 0.005 0.000 2.470 107 L HA 0.520 4.860 4.340 -0.000 0.000 0.243 107 L C 1.510 178.388 176.870 0.015 0.000 1.227 107 L CA 0.496 55.337 54.840 0.002 0.000 0.824 107 L CB 0.144 42.200 42.059 -0.006 0.000 1.175 107 L HN 0.917 nan 8.230 nan 0.000 0.503 108 G N 0.116 108.925 108.800 0.015 0.000 2.249 108 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.273 108 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.273 108 G C 0.196 175.126 174.900 0.051 0.000 1.036 108 G CA -0.296 44.820 45.100 0.026 0.000 0.824 108 G HN 0.495 nan 8.290 nan 0.000 0.504 109 Q N 0.194 120.036 119.800 0.069 0.000 2.395 109 Q HA 0.220 4.560 4.340 -0.000 0.000 0.271 109 Q C -1.674 174.417 176.000 0.152 0.000 1.026 109 Q CA -0.805 55.078 55.803 0.135 0.000 0.900 109 Q CB 0.368 29.197 28.738 0.152 0.000 1.266 109 Q HN 0.424 nan 8.270 nan 0.000 0.430 110 P HA 0.052 nan 4.420 nan 0.000 0.267 110 P C -0.563 176.871 177.300 0.223 0.000 1.205 110 P CA 0.211 63.387 63.100 0.126 0.000 0.765 110 P CB 0.582 32.302 31.700 0.033 0.000 0.828 111 K N 1.838 122.341 120.400 0.172 0.000 2.206 111 K HA 0.436 4.756 4.320 -0.000 0.000 0.264 111 K C -0.876 175.853 176.600 0.214 0.000 0.967 111 K CA -0.547 55.880 56.287 0.235 0.000 0.844 111 K CB 0.959 33.556 32.500 0.162 0.000 1.099 111 K HN 0.361 nan 8.250 nan 0.000 0.441 112 S N 2.473 118.352 115.700 0.297 0.000 2.605 112 S HA 0.321 4.791 4.470 -0.000 0.000 0.308 112 S C -1.013 173.679 174.600 0.153 0.000 1.113 112 S CA -0.612 57.702 58.200 0.189 0.000 1.049 112 S CB 1.265 64.556 63.200 0.153 0.000 1.001 112 S HN 0.606 nan 8.310 nan 0.000 0.480 113 S N 5.868 121.621 115.700 0.087 0.000 2.565 113 S HA 0.401 4.871 4.470 -0.000 0.000 0.276 113 S C -2.374 172.205 174.600 -0.034 0.000 1.326 113 S CA -0.778 57.429 58.200 0.013 0.000 1.045 113 S CB 0.574 63.793 63.200 0.033 0.000 0.918 113 S HN 0.692 nan 8.310 nan 0.000 0.505 114 P HA 0.161 nan 4.420 nan 0.000 0.271 114 P C -0.983 176.317 177.300 0.001 0.000 1.216 114 P CA -0.351 62.734 63.100 -0.025 0.000 0.776 114 P CB 0.520 32.088 31.700 -0.221 0.000 0.881 115 S N 1.473 117.198 115.700 0.043 0.000 2.452 115 S HA 0.346 4.816 4.470 -0.000 0.000 0.284 115 S C 0.138 174.739 174.600 0.001 0.000 1.171 115 S CA -0.538 57.672 58.200 0.017 0.000 1.064 115 S CB 0.427 63.643 63.200 0.026 0.000 0.967 115 S HN 0.205 nan 8.310 nan 0.000 0.484 116 V N 3.757 123.648 119.914 -0.038 0.000 2.495 116 V HA 0.587 4.707 4.120 -0.000 0.000 0.298 116 V C 0.009 176.040 176.094 -0.105 0.000 1.031 116 V CA -0.572 61.684 62.300 -0.073 0.000 0.871 116 V CB 1.987 33.746 31.823 -0.107 0.000 0.988 116 V HN 0.864 nan 8.190 nan 0.000 0.432 117 T N 5.594 120.066 114.554 -0.137 0.000 2.881 117 T HA 0.605 4.955 4.350 -0.000 0.000 0.290 117 T C -1.057 173.453 174.700 -0.316 0.000 1.000 117 T CA -0.360 61.575 62.100 -0.275 0.000 0.978 117 T CB 1.675 70.324 68.868 -0.365 0.000 0.997 117 T HN 0.410 nan 8.240 nan 0.000 0.443 118 L N 3.748 124.764 121.223 -0.345 0.000 2.313 118 L HA 0.740 5.080 4.340 -0.000 0.000 0.283 118 L C -1.720 174.980 176.870 -0.284 0.000 1.013 118 L CA -0.648 54.078 54.840 -0.191 0.000 0.816 118 L CB 0.375 42.397 42.059 -0.061 0.000 1.236 118 L HN 0.531 nan 8.230 nan 0.000 0.419 119 F N 6.245 126.236 119.950 0.069 0.000 2.443 119 F HA 0.679 5.206 4.527 -0.000 0.000 0.335 119 F C -1.877 173.939 175.800 0.026 0.000 1.104 119 F CA -1.778 56.248 58.000 0.044 0.000 1.013 119 F CB 1.245 40.259 39.000 0.025 0.000 1.136 119 F HN 0.430 nan 8.300 nan 0.000 0.470 120 P HA 0.233 nan 4.420 nan 0.000 0.276 120 P C -2.709 174.494 177.300 -0.162 0.000 1.261 120 P CA -1.640 61.460 63.100 0.001 0.000 0.800 120 P CB 0.111 31.861 31.700 0.083 0.000 1.066 121 P HA 0.026 nan 4.420 nan 0.000 0.269 121 P C 0.147 177.272 177.300 -0.292 0.000 1.209 121 P CA 0.181 63.002 63.100 -0.465 0.000 0.776 121 P CB 0.201 31.402 31.700 -0.832 0.000 0.876 122 S N 0.307 115.890 115.700 -0.195 0.000 2.617 122 S HA 0.135 4.605 4.470 -0.000 0.000 0.269 122 S C 1.534 176.064 174.600 -0.117 0.000 1.292 122 S CA 0.108 58.235 58.200 -0.121 0.000 1.010 122 S CB 0.431 63.575 63.200 -0.093 0.000 0.944 122 S HN 0.515 nan 8.310 nan 0.000 0.536 123 S N 1.399 117.061 115.700 -0.062 0.000 2.382 123 S HA -0.173 4.296 4.470 -0.000 0.000 0.228 123 S C 1.380 175.953 174.600 -0.044 0.000 1.027 123 S CA 1.232 59.409 58.200 -0.039 0.000 0.991 123 S CB -0.898 62.298 63.200 -0.006 0.000 0.823 123 S HN 0.816 nan 8.310 nan 0.000 0.469 124 E N 1.523 121.695 120.200 -0.047 0.000 2.085 124 E HA -0.132 4.218 4.350 -0.000 0.000 0.194 124 E C 2.130 178.695 176.600 -0.059 0.000 0.994 124 E CA 1.469 57.842 56.400 -0.045 0.000 0.801 124 E CB -0.269 29.404 29.700 -0.044 0.000 0.743 124 E HN 0.767 nan 8.360 nan 0.000 0.453 125 E N 0.336 120.485 120.200 -0.084 0.000 2.072 125 E HA -0.156 4.194 4.350 -0.000 0.000 0.191 125 E C 1.940 178.482 176.600 -0.097 0.000 0.985 125 E CA 0.660 57.001 56.400 -0.098 0.000 0.801 125 E CB -0.020 29.602 29.700 -0.130 0.000 0.750 125 E HN 0.239 nan 8.360 nan 0.000 0.452 126 L N 0.760 121.918 121.223 -0.109 0.000 2.191 126 L HA -0.157 4.183 4.340 -0.000 0.000 0.212 126 L C 2.152 179.003 176.870 -0.032 0.000 1.103 126 L CA 1.029 55.819 54.840 -0.082 0.000 0.769 126 L CB -0.298 41.716 42.059 -0.075 0.000 0.908 126 L HN 0.147 nan 8.230 nan 0.000 0.438 127 E N -0.488 119.694 120.200 -0.030 0.000 2.338 127 E HA -0.160 4.190 4.350 -0.000 0.000 0.197 127 E C 1.780 178.369 176.600 -0.018 0.000 1.007 127 E CA 1.460 57.851 56.400 -0.015 0.000 0.849 127 E CB 0.017 29.708 29.700 -0.015 0.000 0.774 127 E HN 0.549 nan 8.360 nan 0.000 0.506 128 T N -2.742 111.794 114.554 -0.030 0.000 3.107 128 T HA 0.099 4.448 4.350 -0.000 0.000 0.249 128 T C 0.307 174.992 174.700 -0.024 0.000 1.096 128 T CA 0.192 62.275 62.100 -0.029 0.000 1.012 128 T CB -0.153 68.692 68.868 -0.039 0.000 0.977 128 T HN 0.146 nan 8.240 nan 0.000 0.527 129 N N 0.291 118.980 118.700 -0.019 0.000 2.829 129 N HA -0.128 4.612 4.740 -0.000 0.000 0.250 129 N C -0.837 174.664 175.510 -0.015 0.000 1.090 129 N CA 0.778 53.825 53.050 -0.005 0.000 0.781 129 N CB -0.686 37.802 38.487 0.002 0.000 1.124 129 N HN 0.469 nan 8.380 nan 0.000 0.559 130 K N 0.166 120.539 120.400 -0.044 0.000 2.340 130 K HA 0.864 5.184 4.320 -0.000 0.000 0.244 130 K C -0.828 175.701 176.600 -0.119 0.000 0.973 130 K CA -0.620 55.628 56.287 -0.065 0.000 0.828 130 K CB 2.427 34.884 32.500 -0.073 0.000 1.226 130 K HN 0.053 nan 8.250 nan 0.000 0.437 131 A N 1.230 123.963 122.820 -0.145 0.000 2.414 131 A HA 0.493 4.813 4.320 -0.000 0.000 0.286 131 A C -1.010 176.430 177.584 -0.241 0.000 1.073 131 A CA -0.588 51.284 52.037 -0.275 0.000 0.727 131 A CB 1.112 19.916 19.000 -0.327 0.000 1.215 131 A HN 0.495 nan 8.150 nan 0.000 0.430 132 T N 3.139 117.548 114.554 -0.241 0.000 2.792 132 T HA 0.562 4.912 4.350 -0.000 0.000 0.280 132 T C -0.453 174.158 174.700 -0.149 0.000 0.990 132 T CA -0.199 61.808 62.100 -0.156 0.000 0.960 132 T CB 0.717 69.540 68.868 -0.076 0.000 0.939 132 T HN 0.406 nan 8.240 nan 0.000 0.439 133 L N 3.354 124.499 121.223 -0.129 0.000 2.325 133 L HA 0.626 4.966 4.340 -0.000 0.000 0.279 133 L C -0.319 176.650 176.870 0.164 0.000 1.054 133 L CA -0.530 54.311 54.840 0.002 0.000 0.804 133 L CB 1.529 43.617 42.059 0.050 0.000 1.200 133 L HN 0.378 nan 8.230 nan 0.000 0.436 134 V N 1.676 121.751 119.914 0.269 0.000 2.444 134 V HA 0.300 4.420 4.120 -0.000 0.000 0.294 134 V C -0.686 175.585 176.094 0.295 0.000 1.022 134 V CA -0.649 61.793 62.300 0.237 0.000 0.850 134 V CB 1.697 33.654 31.823 0.222 0.000 0.992 134 V HN 0.880 nan 8.190 nan 0.000 0.426 135 c N 6.177 124.898 118.600 0.203 0.000 2.258 135 c HA 0.690 5.259 4.570 -0.000 0.000 0.321 135 c C 0.845 174.939 174.090 0.007 0.000 1.168 135 c CA -0.293 56.081 56.329 0.074 0.000 1.531 135 c CB -0.508 41.956 42.510 -0.075 0.000 2.095 135 c HN 1.014 nan 8.230 nan 0.000 0.449 136 T N 3.747 118.331 114.554 0.049 0.000 2.909 136 T HA 0.730 5.079 4.350 -0.000 0.000 0.286 136 T C -0.531 174.193 174.700 0.040 0.000 1.002 136 T CA -0.468 61.674 62.100 0.069 0.000 1.074 136 T CB 0.938 69.907 68.868 0.168 0.000 0.984 136 T HN 0.617 nan 8.240 nan 0.000 0.495 137 I N 2.511 123.134 120.570 0.089 0.000 2.529 137 I HA 0.416 4.586 4.170 -0.000 0.000 0.284 137 I C 0.023 176.313 176.117 0.288 0.000 1.088 137 I CA -0.768 60.604 61.300 0.120 0.000 1.062 137 I CB 2.224 40.244 38.000 0.033 0.000 1.218 137 I HN 0.997 nan 8.210 nan 0.000 0.442 138 T N -0.466 114.234 114.554 0.243 0.000 2.887 138 T HA 0.437 4.787 4.350 -0.000 0.000 0.292 138 T C -0.186 174.624 174.700 0.183 0.000 1.087 138 T CA -0.607 61.606 62.100 0.189 0.000 1.009 138 T CB 2.032 70.954 68.868 0.091 0.000 1.203 138 T HN 0.617 nan 8.240 nan 0.000 0.518 139 D N 0.115 120.541 120.400 0.044 0.000 2.837 139 D HA -0.140 4.500 4.640 -0.000 0.000 0.230 139 D C -0.236 176.119 176.300 0.092 0.000 1.152 139 D CA 0.983 55.001 54.000 0.029 0.000 0.736 139 D CB -1.723 39.100 40.800 0.039 0.000 1.084 139 D HN 0.663 nan 8.370 nan 0.000 0.429 140 F N -0.937 119.027 119.950 0.023 0.000 2.397 140 F HA 0.710 5.237 4.527 -0.000 0.000 0.331 140 F C -0.397 175.524 175.800 0.200 0.000 1.090 140 F CA -1.217 56.742 58.000 -0.068 0.000 1.065 140 F CB 1.167 39.931 39.000 -0.394 0.000 1.184 140 F HN -0.094 nan 8.300 nan 0.000 0.499 141 Y N 2.675 123.132 120.300 0.261 0.000 2.436 141 Y HA 0.432 4.982 4.550 -0.000 0.000 0.327 141 Y C -2.820 173.324 175.900 0.407 0.000 1.138 141 Y CA -2.347 55.939 58.100 0.310 0.000 1.042 141 Y CB 2.334 40.914 38.460 0.199 0.000 1.302 141 Y HN 0.457 nan 8.280 nan 0.000 0.439 142 P HA 0.181 nan 4.420 nan 0.000 0.275 142 P C 0.120 177.317 177.300 -0.173 0.000 1.270 142 P CA 0.030 62.850 63.100 -0.467 0.000 0.791 142 P CB 0.714 32.211 31.700 -0.339 0.000 1.089 143 G N -0.647 107.745 108.800 -0.680 0.000 3.639 143 G HA2 0.346 4.306 3.960 -0.000 0.000 0.279 143 G HA3 0.346 4.306 3.960 -0.000 0.000 0.279 143 G C -0.620 174.179 174.900 -0.170 0.000 1.312 143 G CA -0.033 44.586 45.100 -0.801 0.000 1.355 143 G HN 0.282 nan 8.290 nan 0.000 0.595 144 V N 0.863 120.809 119.914 0.054 0.000 2.444 144 V HA 0.587 4.707 4.120 -0.000 0.000 0.294 144 V C -0.118 176.004 176.094 0.046 0.000 1.022 144 V CA -0.787 61.524 62.300 0.019 0.000 0.850 144 V CB 1.603 33.383 31.823 -0.071 0.000 0.992 144 V HN 0.297 nan 8.190 nan 0.000 0.426 145 V N 1.768 121.656 119.914 -0.043 0.000 2.962 145 V HA 0.943 5.062 4.120 -0.000 0.000 0.313 145 V C -0.211 175.826 176.094 -0.095 0.000 1.099 145 V CA -0.623 61.591 62.300 -0.144 0.000 0.971 145 V CB 2.233 33.801 31.823 -0.424 0.000 1.028 145 V HN 0.858 nan 8.190 nan 0.000 0.430 146 T N 0.028 114.525 114.554 -0.095 0.000 2.807 146 T HA 0.798 5.147 4.350 -0.000 0.000 0.279 146 T C -0.601 174.041 174.700 -0.097 0.000 0.993 146 T CA -0.690 61.368 62.100 -0.069 0.000 0.970 146 T CB 1.408 70.247 68.868 -0.049 0.000 0.950 146 T HN 0.975 nan 8.240 nan 0.000 0.441 147 V N 3.142 123.013 119.914 -0.073 0.000 2.409 147 V HA 0.468 4.587 4.120 -0.000 0.000 0.291 147 V C -0.830 175.218 176.094 -0.077 0.000 1.020 147 V CA -0.831 61.396 62.300 -0.121 0.000 0.848 147 V CB 1.428 33.189 31.823 -0.103 0.000 0.990 147 V HN 0.928 nan 8.190 nan 0.000 0.430 148 D N 3.283 123.593 120.400 -0.151 0.000 2.375 148 D HA 0.411 5.051 4.640 -0.000 0.000 0.247 148 D C -0.958 175.255 176.300 -0.145 0.000 1.061 148 D CA -0.157 53.808 54.000 -0.059 0.000 0.834 148 D CB 2.071 42.844 40.800 -0.044 0.000 1.247 148 D HN 0.457 nan 8.370 nan 0.000 0.489 149 W N 1.140 122.454 121.300 0.022 0.000 2.469 149 W HA 0.515 5.174 4.660 -0.000 0.000 0.320 149 W C 0.682 177.224 176.519 0.039 0.000 1.086 149 W CA -0.605 56.767 57.345 0.044 0.000 1.211 149 W CB 1.093 30.596 29.460 0.071 0.000 1.298 149 W HN 0.245 nan 8.180 nan 0.000 0.525 150 K N 1.566 122.121 120.400 0.259 0.000 2.345 150 K HA 0.852 5.171 4.320 -0.000 0.000 0.255 150 K C -1.121 175.575 176.600 0.159 0.000 0.934 150 K CA -0.589 55.789 56.287 0.151 0.000 0.801 150 K CB 0.914 33.448 32.500 0.056 0.000 1.137 150 K HN 0.870 nan 8.250 nan 0.000 0.424 151 V N 0.015 119.978 119.914 0.081 0.000 2.357 151 V HA 0.653 4.772 4.120 -0.000 0.000 0.284 151 V C 0.649 176.664 176.094 -0.132 0.000 1.018 151 V CA 0.641 62.904 62.300 -0.061 0.000 0.841 151 V CB 0.052 31.877 31.823 0.002 0.000 0.991 151 V HN 1.798 nan 8.190 nan 0.000 0.437 152 D N 3.017 123.282 120.400 -0.224 0.000 2.689 152 D HA 0.289 4.929 4.640 -0.000 0.000 0.237 152 D C 2.118 178.366 176.300 -0.087 0.000 1.148 152 D CA 1.782 55.682 54.000 -0.168 0.000 0.656 152 D CB -1.402 39.298 40.800 -0.166 0.000 1.050 152 D HN 2.920 nan 8.370 nan 0.000 0.426 153 G N -2.822 105.941 108.800 -0.061 0.000 2.184 153 G HA2 0.405 4.365 3.960 -0.000 0.000 0.264 153 G HA3 0.405 4.365 3.960 -0.000 0.000 0.264 153 G C 0.735 175.624 174.900 -0.018 0.000 0.975 153 G CA 1.779 46.858 45.100 -0.035 0.000 0.642 153 G HN 2.445 nan 8.290 nan 0.000 0.536 154 T N -0.396 114.151 114.554 -0.011 0.000 2.887 154 T HA 0.946 5.296 4.350 -0.000 0.000 0.288 154 T C -1.492 173.229 174.700 0.035 0.000 1.021 154 T CA -0.206 61.898 62.100 0.006 0.000 1.000 154 T CB 1.806 70.674 68.868 0.000 0.000 1.034 154 T HN 0.910 nan 8.240 nan 0.000 0.467 155 P HA 0.648 nan 4.420 nan 0.000 0.264 155 P C -0.007 177.342 177.300 0.081 0.000 1.193 155 P CA 0.682 63.819 63.100 0.062 0.000 0.763 155 P CB -0.335 31.391 31.700 0.043 0.000 0.810 156 V N 2.289 122.280 119.914 0.128 0.000 2.406 156 V HA 0.697 4.817 4.120 -0.000 0.000 0.272 156 V C 1.392 177.547 176.094 0.101 0.000 1.043 156 V CA 0.925 63.299 62.300 0.122 0.000 0.915 156 V CB 0.578 32.502 31.823 0.170 0.000 0.988 156 V HN 0.750 nan 8.190 nan 0.000 0.466 157 T N 2.215 116.808 114.554 0.066 0.000 3.040 157 T HA 0.617 4.967 4.350 -0.000 0.000 0.250 157 T C 0.699 175.425 174.700 0.043 0.000 1.058 157 T CA 1.485 63.618 62.100 0.054 0.000 0.988 157 T CB -0.013 68.879 68.868 0.041 0.000 0.993 157 T HN 1.752 nan 8.240 nan 0.000 0.519 158 Q N -1.232 118.587 119.800 0.032 0.000 2.534 158 Q HA 0.649 4.989 4.340 -0.000 0.000 0.290 158 Q C 0.742 176.734 176.000 -0.012 0.000 0.991 158 Q CA -0.276 55.536 55.803 0.015 0.000 0.783 158 Q CB 0.543 29.289 28.738 0.013 0.000 1.470 158 Q HN 1.605 nan 8.270 nan 0.000 0.406 159 G N -0.413 108.372 108.800 -0.024 0.000 2.141 159 G HA2 -0.120 3.840 3.960 -0.000 0.000 0.242 159 G HA3 -0.120 3.840 3.960 -0.000 0.000 0.242 159 G C 0.241 175.078 174.900 -0.105 0.000 0.982 159 G CA 0.584 45.650 45.100 -0.058 0.000 0.662 159 G HN 1.002 nan 8.290 nan 0.000 0.527 160 M N 0.291 119.847 119.600 -0.075 0.000 2.537 160 M HA 0.722 5.202 4.480 -0.000 0.000 0.324 160 M C -0.342 175.980 176.300 0.037 0.000 1.187 160 M CA -0.500 54.756 55.300 -0.073 0.000 0.993 160 M CB 1.839 34.422 32.600 -0.028 0.000 1.666 160 M HN -0.019 nan 8.290 nan 0.000 0.461 161 E N 1.588 121.853 120.200 0.109 0.000 2.274 161 E HA 0.420 4.769 4.350 -0.000 0.000 0.269 161 E C -1.453 175.294 176.600 0.246 0.000 0.891 161 E CA -0.389 56.108 56.400 0.161 0.000 0.784 161 E CB 2.488 32.277 29.700 0.149 0.000 1.225 161 E HN 0.590 nan 8.360 nan 0.000 0.412 162 T N 1.520 116.191 114.554 0.196 0.000 2.829 162 T HA 0.393 4.743 4.350 -0.000 0.000 0.280 162 T C 0.210 175.003 174.700 0.155 0.000 0.999 162 T CA -0.701 61.507 62.100 0.181 0.000 0.983 162 T CB 1.410 70.373 68.868 0.157 0.000 0.968 162 T HN 0.483 nan 8.240 nan 0.000 0.446 163 T N 1.632 116.278 114.554 0.154 0.000 2.899 163 T HA 0.305 4.655 4.350 -0.000 0.000 0.295 163 T C 0.181 174.953 174.700 0.120 0.000 1.033 163 T CA -0.991 61.192 62.100 0.140 0.000 1.084 163 T CB 0.549 69.506 68.868 0.149 0.000 0.979 163 T HN 0.330 nan 8.240 nan 0.000 0.532 164 Q N 1.969 121.829 119.800 0.101 0.000 2.337 164 Q HA 0.202 4.541 4.340 -0.000 0.000 0.270 164 Q C -2.190 173.887 176.000 0.127 0.000 1.002 164 Q CA -1.363 54.496 55.803 0.092 0.000 0.888 164 Q CB 0.351 29.125 28.738 0.061 0.000 1.222 164 Q HN 0.537 nan 8.270 nan 0.000 0.400 165 P HA -0.038 nan 4.420 nan 0.000 0.265 165 P C -0.819 176.615 177.300 0.223 0.000 1.193 165 P CA 0.368 63.609 63.100 0.235 0.000 0.765 165 P CB 0.616 32.447 31.700 0.218 0.000 0.823 166 S N 1.539 117.364 115.700 0.208 0.000 2.599 166 S HA 0.526 4.995 4.470 -0.000 0.000 0.287 166 S C -0.579 173.999 174.600 -0.036 0.000 1.105 166 S CA -1.123 57.155 58.200 0.130 0.000 0.899 166 S CB 1.481 64.710 63.200 0.048 0.000 1.100 166 S HN 0.146 nan 8.310 nan 0.000 0.482 167 K N 1.228 121.498 120.400 -0.217 0.000 2.382 167 K HA 0.189 4.509 4.320 -0.000 0.000 0.275 167 K C 0.302 176.743 176.600 -0.265 0.000 1.009 167 K CA 0.047 56.057 56.287 -0.462 0.000 0.970 167 K CB 0.360 32.647 32.500 -0.356 0.000 0.934 167 K HN 0.580 nan 8.250 nan 0.000 0.479 168 Q N 0.215 119.845 119.800 -0.283 0.000 2.169 168 Q HA 0.164 4.504 4.340 -0.000 0.000 0.234 168 Q C 0.999 176.916 176.000 -0.139 0.000 0.980 168 Q CA -0.598 55.108 55.803 -0.162 0.000 0.941 168 Q CB 1.200 29.855 28.738 -0.139 0.000 1.199 168 Q HN 0.545 nan 8.270 nan 0.000 0.496 169 S N 1.348 116.994 115.700 -0.091 0.000 2.400 169 S HA -0.148 4.322 4.470 -0.000 0.000 0.232 169 S C 1.177 175.730 174.600 -0.078 0.000 1.025 169 S CA 1.603 59.760 58.200 -0.073 0.000 0.993 169 S CB -0.305 62.866 63.200 -0.049 0.000 0.808 169 S HN 0.652 nan 8.310 nan 0.000 0.478 170 N N 0.994 119.643 118.700 -0.085 0.000 2.370 170 N HA 0.062 4.802 4.740 -0.000 0.000 0.198 170 N C -0.154 175.292 175.510 -0.107 0.000 1.156 170 N CA 0.280 53.281 53.050 -0.082 0.000 0.839 170 N CB -1.139 37.309 38.487 -0.066 0.000 0.989 170 N HN 0.492 nan 8.380 nan 0.000 0.468 171 N N -1.791 116.825 118.700 -0.139 0.000 2.909 171 N HA -0.204 4.536 4.740 -0.000 0.000 0.242 171 N C -0.698 174.718 175.510 -0.155 0.000 0.975 171 N CA 0.927 53.879 53.050 -0.163 0.000 0.921 171 N CB -0.737 37.685 38.487 -0.108 0.000 1.112 171 N HN 0.435 nan 8.380 nan 0.000 0.581 172 K N -0.239 120.073 120.400 -0.146 0.000 2.399 172 K HA 0.477 4.797 4.320 -0.000 0.000 0.247 172 K C -0.502 175.883 176.600 -0.359 0.000 1.036 172 K CA -0.174 56.082 56.287 -0.051 0.000 0.977 172 K CB 0.481 32.972 32.500 -0.016 0.000 1.272 172 K HN -0.002 nan 8.250 nan 0.000 0.501 173 Y N 0.265 120.315 120.300 -0.415 0.000 2.524 173 Y HA 0.408 4.958 4.550 -0.000 0.000 0.344 173 Y C 0.038 175.417 175.900 -0.867 0.000 1.012 173 Y CA -1.057 56.634 58.100 -0.682 0.000 1.068 173 Y CB 1.822 39.734 38.460 -0.912 0.000 1.249 173 Y HN 0.425 nan 8.280 nan 0.000 0.468 174 M N 1.444 120.874 119.600 -0.283 0.000 2.572 174 M HA 1.023 5.503 4.480 -0.000 0.000 0.299 174 M C -1.628 174.803 176.300 0.217 0.000 1.205 174 M CA -0.787 54.517 55.300 0.007 0.000 0.876 174 M CB 2.854 35.467 32.600 0.021 0.000 1.728 174 M HN 0.615 nan 8.290 nan 0.000 0.458 175 A N 1.071 124.094 122.820 0.337 0.000 2.612 175 A HA 0.901 5.221 4.320 -0.000 0.000 0.293 175 A C -1.177 176.491 177.584 0.139 0.000 1.075 175 A CA -0.383 51.801 52.037 0.246 0.000 0.680 175 A CB 1.729 20.911 19.000 0.303 0.000 1.279 175 A HN 1.165 nan 8.150 nan 0.000 0.411 176 S N -0.166 115.577 115.700 0.072 0.000 2.548 176 S HA 0.858 5.328 4.470 -0.000 0.000 0.286 176 S C -0.543 173.990 174.600 -0.111 0.000 1.098 176 S CA -0.409 57.755 58.200 -0.060 0.000 0.930 176 S CB 1.757 64.871 63.200 -0.143 0.000 1.070 176 S HN 1.590 nan 8.310 nan 0.000 0.480 177 S N 0.751 116.360 115.700 -0.152 0.000 2.526 177 S HA 0.760 5.229 4.470 -0.000 0.000 0.293 177 S C -1.963 172.599 174.600 -0.063 0.000 1.092 177 S CA -0.545 57.690 58.200 0.059 0.000 0.980 177 S CB 0.553 63.976 63.200 0.371 0.000 1.048 177 S HN 0.625 nan 8.310 nan 0.000 0.483 178 Y N 2.441 122.867 120.300 0.210 0.000 2.409 178 Y HA 0.673 5.223 4.550 -0.000 0.000 0.343 178 Y C -0.492 175.183 175.900 -0.375 0.000 0.973 178 Y CA -0.960 57.130 58.100 -0.016 0.000 1.064 178 Y CB 1.662 40.103 38.460 -0.032 0.000 1.207 178 Y HN 0.514 nan 8.280 nan 0.000 0.452 179 L N 3.858 124.764 121.223 -0.528 0.000 2.343 179 L HA 0.628 4.968 4.340 -0.000 0.000 0.278 179 L C -0.381 176.294 176.870 -0.325 0.000 0.996 179 L CA -0.395 54.017 54.840 -0.713 0.000 0.831 179 L CB 1.215 42.477 42.059 -1.329 0.000 1.232 179 L HN 0.711 nan 8.230 nan 0.000 0.413 180 T N 3.877 118.308 114.554 -0.204 0.000 2.758 180 T HA 0.770 5.120 4.350 -0.000 0.000 0.285 180 T C -0.297 174.347 174.700 -0.093 0.000 0.981 180 T CA -0.590 61.432 62.100 -0.131 0.000 0.965 180 T CB 0.682 69.487 68.868 -0.105 0.000 0.927 180 T HN 0.473 nan 8.240 nan 0.000 0.448 181 L N 2.352 123.534 121.223 -0.069 0.000 2.309 181 L HA 0.678 5.018 4.340 -0.000 0.000 0.261 181 L C 0.849 177.720 176.870 0.001 0.000 1.021 181 L CA -1.413 53.426 54.840 -0.002 0.000 0.823 181 L CB 2.294 44.392 42.059 0.066 0.000 1.366 181 L HN 0.823 nan 8.230 nan 0.000 0.423 182 T N -2.018 112.557 114.554 0.035 0.000 2.860 182 T HA 0.317 4.667 4.350 -0.000 0.000 0.299 182 T C 1.143 175.894 174.700 0.085 0.000 1.045 182 T CA -0.027 62.095 62.100 0.038 0.000 1.071 182 T CB 1.427 70.320 68.868 0.042 0.000 0.985 182 T HN 0.686 nan 8.240 nan 0.000 0.537 183 A N 1.500 124.363 122.820 0.072 0.000 1.933 183 A HA -0.087 4.232 4.320 -0.000 0.000 0.218 183 A C 2.504 180.214 177.584 0.210 0.000 1.175 183 A CA 0.803 52.925 52.037 0.141 0.000 0.628 183 A CB -0.554 18.497 19.000 0.085 0.000 0.814 183 A HN 0.725 nan 8.150 nan 0.000 0.444 184 R N -0.187 120.391 120.500 0.130 0.000 2.081 184 R HA -0.061 4.278 4.340 -0.000 0.000 0.235 184 R C 2.399 178.770 176.300 0.119 0.000 1.131 184 R CA 1.482 57.646 56.100 0.107 0.000 0.960 184 R CB -1.381 28.960 30.300 0.067 0.000 0.856 184 R HN 0.533 nan 8.270 nan 0.000 0.436 185 A N 1.115 124.017 122.820 0.136 0.000 1.902 185 A HA -0.167 4.152 4.320 -0.000 0.000 0.217 185 A C 2.057 179.781 177.584 0.233 0.000 1.181 185 A CA 1.152 53.279 52.037 0.150 0.000 0.623 185 A CB -1.042 18.040 19.000 0.137 0.000 0.818 185 A HN 0.629 nan 8.150 nan 0.000 0.443 186 W N 0.969 122.312 121.300 0.073 0.000 2.321 186 W HA -0.258 4.402 4.660 -0.000 0.000 0.306 186 W C 1.900 178.499 176.519 0.134 0.000 1.217 186 W CA 2.769 60.163 57.345 0.081 0.000 1.257 186 W CB -0.203 29.232 29.460 -0.042 0.000 1.145 186 W HN 0.502 nan 8.180 nan 0.000 0.509 187 E N 0.634 120.851 120.200 0.029 0.000 2.358 187 E HA -0.094 4.256 4.350 -0.000 0.000 0.195 187 E C 2.003 178.558 176.600 -0.074 0.000 1.010 187 E CA 1.748 58.093 56.400 -0.091 0.000 0.856 187 E CB -0.929 28.794 29.700 0.039 0.000 0.795 187 E HN 0.457 nan 8.360 nan 0.000 0.504 188 R N -0.631 119.861 120.500 -0.012 0.000 2.393 188 R HA 0.486 4.826 4.340 -0.000 0.000 0.244 188 R C 1.077 177.360 176.300 -0.029 0.000 0.920 188 R CA 1.127 57.219 56.100 -0.012 0.000 1.076 188 R CB -1.260 29.049 30.300 0.017 0.000 1.119 188 R HN 0.988 nan 8.270 nan 0.000 0.524 189 H N -3.743 115.302 119.070 -0.042 0.000 2.864 189 H HA 0.852 5.408 4.556 -0.000 0.000 0.354 189 H C 1.192 176.386 175.328 -0.223 0.000 1.208 189 H CA 0.183 56.161 56.048 -0.116 0.000 1.191 189 H CB 1.152 30.848 29.762 -0.109 0.000 1.889 189 H HN 0.419 nan 8.280 nan 0.000 0.574 190 S N -0.530 114.982 115.700 -0.314 0.000 2.460 190 S HA 0.615 5.085 4.470 -0.000 0.000 0.185 190 S C 1.650 176.037 174.600 -0.354 0.000 0.908 190 S CA 0.932 58.971 58.200 -0.269 0.000 0.894 190 S CB -0.551 62.542 63.200 -0.179 0.000 0.855 190 S HN 1.638 nan 8.310 nan 0.000 0.574 191 S N -0.214 115.261 115.700 -0.374 0.000 2.578 191 S HA 0.718 5.188 4.470 -0.000 0.000 0.283 191 S C -0.918 173.377 174.600 -0.509 0.000 1.195 191 S CA -0.438 57.601 58.200 -0.269 0.000 1.050 191 S CB 0.194 63.318 63.200 -0.126 0.000 1.012 191 S HN 0.369 nan 8.310 nan 0.000 0.511 192 Y N 1.026 121.393 120.300 0.111 0.000 2.361 192 Y HA 0.558 5.108 4.550 -0.000 0.000 0.337 192 Y C -0.017 175.990 175.900 0.178 0.000 0.965 192 Y CA -0.649 57.577 58.100 0.209 0.000 1.091 192 Y CB 2.242 40.901 38.460 0.331 0.000 1.182 192 Y HN 0.522 nan 8.280 nan 0.000 0.450 193 S N 1.902 117.773 115.700 0.286 0.000 2.557 193 S HA 0.538 5.008 4.470 -0.000 0.000 0.291 193 S C -0.940 173.585 174.600 -0.124 0.000 1.116 193 S CA -0.882 57.365 58.200 0.077 0.000 0.992 193 S CB 1.033 64.238 63.200 0.009 0.000 1.028 193 S HN 0.798 nan 8.310 nan 0.000 0.484 194 c N 2.810 121.167 118.600 -0.405 0.000 2.303 194 c HA 0.718 5.288 4.570 -0.000 0.000 0.326 194 c C -0.527 173.287 174.090 -0.461 0.000 1.285 194 c CA -0.607 55.224 56.329 -0.831 0.000 1.675 194 c CB -0.372 41.383 42.510 -1.260 0.000 2.289 194 c HN 0.869 nan 8.230 nan 0.000 0.512 195 Q N 3.153 122.706 119.800 -0.412 0.000 2.333 195 Q HA 0.616 4.956 4.340 -0.000 0.000 0.268 195 Q C -1.054 174.797 176.000 -0.249 0.000 1.007 195 Q CA -0.512 55.136 55.803 -0.258 0.000 0.810 195 Q CB 2.464 31.093 28.738 -0.183 0.000 1.264 195 Q HN 0.744 nan 8.270 nan 0.000 0.452 196 V N 2.694 122.482 119.914 -0.211 0.000 2.334 196 V HA 0.305 4.425 4.120 -0.000 0.000 0.281 196 V C -0.157 175.854 176.094 -0.138 0.000 1.016 196 V CA -0.556 61.626 62.300 -0.196 0.000 0.832 196 V CB 1.576 33.267 31.823 -0.221 0.000 0.999 196 V HN 0.743 nan 8.190 nan 0.000 0.439 197 T N 4.224 118.706 114.554 -0.119 0.000 2.767 197 T HA 0.474 4.824 4.350 -0.000 0.000 0.288 197 T C -0.656 174.031 174.700 -0.021 0.000 0.963 197 T CA -0.102 61.955 62.100 -0.072 0.000 1.019 197 T CB 0.365 69.185 68.868 -0.080 0.000 0.923 197 T HN 0.809 nan 8.240 nan 0.000 0.468 198 H N 2.334 121.354 119.070 -0.083 0.000 3.108 198 H HA 0.296 4.852 4.556 -0.000 0.000 0.329 198 H C -0.401 174.926 175.328 -0.002 0.000 0.978 198 H CA -0.366 55.638 56.048 -0.074 0.000 1.413 198 H CB 0.455 30.158 29.762 -0.098 0.000 1.670 198 H HN 0.512 nan 8.280 nan 0.000 0.512 199 E N 3.955 123.933 120.200 -0.370 0.000 2.297 199 E HA -0.206 4.144 4.350 -0.000 0.000 0.228 199 E C 1.018 177.574 176.600 -0.074 0.000 1.213 199 E CA 1.364 57.613 56.400 -0.252 0.000 0.712 199 E CB -1.799 27.712 29.700 -0.315 0.000 1.202 199 E HN 1.228 nan 8.360 nan 0.000 0.376 200 G N 0.031 108.802 108.800 -0.047 0.000 2.162 200 G HA2 -0.362 3.598 3.960 -0.000 0.000 0.260 200 G HA3 -0.362 3.598 3.960 -0.000 0.000 0.260 200 G C -0.025 174.900 174.900 0.042 0.000 0.976 200 G CA 0.683 45.776 45.100 -0.010 0.000 0.655 200 G HN 0.655 nan 8.290 nan 0.000 0.533 201 H N 0.601 119.655 119.070 -0.027 0.000 2.547 201 H HA 0.586 5.142 4.556 -0.000 0.000 0.342 201 H C -0.672 174.647 175.328 -0.016 0.000 1.048 201 H CA 0.268 56.309 56.048 -0.012 0.000 1.204 201 H CB 1.509 31.276 29.762 0.009 0.000 1.493 201 H HN 0.070 nan 8.280 nan 0.000 0.511 202 T N 5.260 119.499 114.554 -0.526 0.000 2.767 202 T HA 0.263 4.613 4.350 -0.000 0.000 0.288 202 T C -0.031 174.467 174.700 -0.336 0.000 0.963 202 T CA -0.577 61.330 62.100 -0.323 0.000 1.019 202 T CB 1.111 69.827 68.868 -0.253 0.000 0.923 202 T HN 0.268 nan 8.240 nan 0.000 0.468 203 V N 3.860 123.704 119.914 -0.118 0.000 2.370 203 V HA 0.416 4.536 4.120 -0.000 0.000 0.283 203 V C 0.223 176.252 176.094 -0.108 0.000 1.023 203 V CA -0.744 61.525 62.300 -0.052 0.000 0.857 203 V CB 1.474 33.305 31.823 0.012 0.000 0.985 203 V HN 0.834 nan 8.190 nan 0.000 0.443 204 E N 5.003 125.144 120.200 -0.099 0.000 2.171 204 E HA 0.467 4.817 4.350 -0.000 0.000 0.271 204 E C -1.250 175.291 176.600 -0.097 0.000 0.916 204 E CA -0.853 55.477 56.400 -0.116 0.000 0.774 204 E CB 1.500 31.139 29.700 -0.101 0.000 1.128 204 E HN 0.443 nan 8.360 nan 0.000 0.403 205 K N 1.962 122.289 120.400 -0.122 0.000 2.259 205 K HA 0.506 4.826 4.320 -0.000 0.000 0.252 205 K C -0.976 175.587 176.600 -0.062 0.000 0.936 205 K CA -0.835 55.397 56.287 -0.093 0.000 0.810 205 K CB 2.138 34.568 32.500 -0.117 0.000 1.143 205 K HN 0.421 nan 8.250 nan 0.000 0.427 206 S N 1.149 116.839 115.700 -0.016 0.000 2.595 206 S HA 0.756 5.226 4.470 -0.000 0.000 0.281 206 S C -1.065 173.581 174.600 0.078 0.000 1.117 206 S CA -0.845 57.379 58.200 0.040 0.000 0.873 206 S CB 1.550 64.765 63.200 0.025 0.000 1.108 206 S HN 0.541 nan 8.310 nan 0.000 0.477 207 L N -0.857 120.457 121.223 0.152 0.000 2.479 207 L HA 1.032 5.372 4.340 -0.000 0.000 0.255 207 L C -0.537 176.452 176.870 0.199 0.000 1.026 207 L CA -0.439 54.504 54.840 0.172 0.000 0.842 207 L CB 1.601 43.785 42.059 0.210 0.000 1.444 207 L HN 0.609 nan 8.230 nan 0.000 0.409 208 S N 0.000 115.791 115.700 0.152 0.000 2.498 208 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 208 S CA 0.000 58.259 58.200 0.098 0.000 1.107 208 S CB 0.000 63.216 63.200 0.026 0.000 0.593 208 S HN 0.000 nan 8.310 nan 0.000 0.517